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

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

data_lch_1017si2te
_database_code_depnum_ccdc_archive 'CCDC 2345912'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-04-30 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'SiC4(C6H5)2(Si(CH3)3)2(SiTe(C15H23N2))2 *O(C2H5)2'
_chemical_formula_sum            'C56 H84 N4 O Si5 Te2'
_chemical_formula_weight         1224.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   13.3105(6)
_cell_length_b                   15.4573(6)
_cell_length_c                   30.3266(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6239.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9648
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      74.55

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    8.586
_shelx_estimated_absorpt_T_min   0.426
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7981
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103794
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         74.489
_diffrn_reflns_theta_full        67.679
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12768
_reflns_number_gt                12347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²+1.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5324 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0136(15)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12768
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Te1 Te 0.49260(2) 0.36905(2) 0.27108(2) 0.02976(7) Uani 1 1 d . . . . .
Te2 Te 0.40426(2) 0.47060(2) 0.48825(2) 0.03074(7) Uani 1 1 d . . . . .
Si1 Si 0.61161(6) 0.46214(5) 0.38720(3) 0.01682(16) Uani 1 1 d . . . . .
Si2 Si 0.71170(7) 0.35880(5) 0.47789(3) 0.02008(17) Uani 1 1 d . . . . .
Si3 Si 0.66889(7) 0.60660(6) 0.30426(3) 0.02005(18) Uani 1 1 d . . . . .
Si4 Si 0.57454(7) 0.34204(5) 0.33913(3) 0.02012(18) Uani 1 1 d . . . . .
Si5 Si 0.47485(7) 0.53452(6) 0.42438(3) 0.02154(18) Uani 1 1 d . . . . .
N1 N 0.6828(2) 0.26807(19) 0.33692(10) 0.0256(6) Uani 1 1 d . . . . .
N2 N 0.5383(2) 0.23828(18) 0.36385(10) 0.0231(6) Uani 1 1 d . . . . .
N3 N 0.3850(2) 0.59499(19) 0.39031(10) 0.0249(6) Uani 1 1 d . . . . .
N4 N 0.5038(3) 0.65085(17) 0.42869(9) 0.0251(6) Uani 1 1 d . . . . .
C1 C 0.7115(3) 0.4366(2) 0.42976(11) 0.0198(6) Uani 1 1 d . . . . .
C2 C 0.7924(3) 0.4855(2) 0.41803(11) 0.0218(6) Uani 1 1 d . . . . .
C3 C 0.7822(3) 0.5425(2) 0.37831(11) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.6939(3) 0.5407(2) 0.35571(10) 0.0197(6) Uani 1 1 d . . . . .
C5 C 0.8909(3) 0.4835(2) 0.44172(12) 0.0285(8) Uani 1 1 d . . . . .
C6 C 0.9020(4) 0.5235(2) 0.48253(14) 0.0365(9) Uani 1 1 d . . . . .
H6 H 0.847464 0.554777 0.494964 0.044 Uiso 1 1 calc R U . . .
C7 C 0.9934(4) 0.5179(3) 0.50536(16) 0.0512(14) Uani 1 1 d . . . . .
H7 H 1.000788 0.545493 0.533158 0.061 Uiso 1 1 calc R U . . .
C8 C 1.0720(4) 0.4725(4) 0.48749(19) 0.0567(16) Uani 1 1 d . . . . .
H8 H 1.133449 0.467932 0.503257 0.068 Uiso 1 1 calc R U . . .
C9 C 1.0626(4) 0.4333(4) 0.4468(2) 0.0546(15) Uani 1 1 d . . . . .
H9 H 1.117373 0.401949 0.434648 0.065 Uiso 1 1 calc R U . . .
C10 C 0.9727(3) 0.4397(3) 0.42364(15) 0.0373(9) Uani 1 1 d . . . . .
H10 H 0.966982 0.414039 0.395283 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8680(3) 0.6009(2) 0.36600(12) 0.0260(7) Uani 1 1 d . . . . .
C12 C 0.8883(3) 0.6749(3) 0.39057(14) 0.0346(9) Uani 1 1 d . . . . .
H12 H 0.852991 0.685289 0.417277 0.042 Uiso 1 1 calc R U . . .
C13 C 0.9607(4) 0.7339(3) 0.37593(18) 0.0464(12) Uani 1 1 d . . . . .
H13 H 0.973473 0.784764 0.392562 0.056 Uiso 1 1 calc R U . . .
C14 C 1.0135(3) 0.7189(3) 0.33766(18) 0.0482(12) Uani 1 1 d . . . . .
H14 H 1.061497 0.759975 0.327623 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9965(3) 0.6436(3) 0.31376(16) 0.0432(10) Uani 1 1 d . . . . .
H15 H 1.033474 0.632606 0.287566 0.052 Uiso 1 1 calc R U . . .
C16 C 0.9251(3) 0.5845(3) 0.32833(14) 0.0329(9) Uani 1 1 d . . . . .
H16 H 0.915016 0.532248 0.312422 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6064(3) 0.2804(2) 0.47175(12) 0.0261(7) Uani 1 1 d . . . . .
H17A H 0.542215 0.311006 0.474329 0.039 Uiso 1 1 calc R U . . .
H17B H 0.611020 0.236311 0.494901 0.039 Uiso 1 1 calc R U . . .
H17C H 0.610558 0.252489 0.442780 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6930(3) 0.4167(2) 0.53157(12) 0.0285(8) Uani 1 1 d . . . . .
H18A H 0.749174 0.456462 0.536602 0.043 Uiso 1 1 calc R U . . .
H18B H 0.689965 0.374437 0.555613 0.043 Uiso 1 1 calc R U . . .
H18C H 0.630011 0.449502 0.530545 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8305(3) 0.2938(2) 0.48057(12) 0.0270(7) Uani 1 1 d . . . . .
H19A H 0.844862 0.269217 0.451456 0.040 Uiso 1 1 calc R U . . .
H19B H 0.822534 0.246958 0.502051 0.040 Uiso 1 1 calc R U . . .
H19C H 0.886211 0.331303 0.489586 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5312(3) 0.6157(2) 0.29511(12) 0.0249(7) Uani 1 1 d . . . . .
H20A H 0.504450 0.559370 0.285987 0.037 Uiso 1 1 calc R U . . .
H20B H 0.518080 0.658503 0.271992 0.037 Uiso 1 1 calc R U . . .
H20C H 0.498460 0.633898 0.322521 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7166(3) 0.7207(2) 0.30821(13) 0.0300(8) Uani 1 1 d . . . . .
H21A H 0.689098 0.748224 0.334714 0.045 Uiso 1 1 calc R U . . .
H21B H 0.695425 0.753276 0.282080 0.045 Uiso 1 1 calc R U . . .
H21C H 0.790107 0.720230 0.309902 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7261(3) 0.5544(3) 0.25423(12) 0.0299(8) Uani 1 1 d . . . . .
H22A H 0.796960 0.541539 0.259983 0.045 Uiso 1 1 calc R U . . .
H22B H 0.720832 0.593850 0.229042 0.045 Uiso 1 1 calc R U . . .
H22C H 0.690213 0.500576 0.247586 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6269(3) 0.2042(2) 0.35313(11) 0.0230(7) Uani 1 1 d . . . . .
C24 C 0.6590(3) 0.1117(2) 0.35827(12) 0.0249(7) Uani 1 1 d . . . . .
C25 C 0.7093(3) 0.0857(2) 0.39599(13) 0.0299(8) Uani 1 1 d . . . . .
H25 H 0.722014 0.126183 0.418907 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7410(4) 0.0005(3) 0.40036(14) 0.0363(9) Uani 1 1 d . . . . .
H26 H 0.775401 -0.017495 0.426233 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7222(4) -0.0582(2) 0.36664(15) 0.0354(9) Uani 1 1 d . . . . .
H27 H 0.744840 -0.116214 0.369302 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6707(3) -0.0325(3) 0.32919(14) 0.0351(8) Uani 1 1 d . . . . .
H28 H 0.657087 -0.073071 0.306436 0.042 Uiso 1 1 calc R U . . .
C29 C 0.6389(3) 0.0529(2) 0.32495(13) 0.0303(8) Uani 1 1 d . . . . .
H29 H 0.603599 0.070834 0.299304 0.036 Uiso 1 1 calc R U . . .
C30 C 0.7840(3) 0.2666(2) 0.31583(13) 0.0288(8) Uani 1 1 d . . . . .
C31 C 0.8099(4) 0.3585(3) 0.3056(2) 0.0587(16) Uani 1 1 d . . . . .
H31A H 0.816063 0.391229 0.333186 0.088 Uiso 1 1 calc R U . . .
H31B H 0.756759 0.384085 0.287427 0.088 Uiso 1 1 calc R U . . .
H31C H 0.873743 0.360572 0.289602 0.088 Uiso 1 1 calc R U . . .
C32 C 0.7787(6) 0.2155(5) 0.2738(2) 0.079(2) Uani 1 1 d . . . . .
H32A H 0.726084 0.239453 0.254809 0.118 Uiso 1 1 calc R U . . .
H32B H 0.763169 0.154983 0.280618 0.118 Uiso 1 1 calc R U . . .
H32C H 0.843555 0.218666 0.258567 0.118 Uiso 1 1 calc R U . . .
C33 C 0.8626(4) 0.2280(6) 0.3462(2) 0.076(2) Uani 1 1 d . . . . .
H33A H 0.928785 0.231920 0.332255 0.114 Uiso 1 1 calc R U . . .
H33B H 0.846374 0.167185 0.351944 0.114 Uiso 1 1 calc R U . . .
H33C H 0.863288 0.259985 0.374132 0.114 Uiso 1 1 calc R U . . .
C34 C 0.4420(3) 0.1954(2) 0.37601(12) 0.0252(7) Uani 1 1 d . . . . .
C35 C 0.3749(3) 0.2676(3) 0.39338(14) 0.0323(8) Uani 1 1 d . . . . .
H35A H 0.365691 0.311379 0.370381 0.048 Uiso 1 1 calc R U . . .
H35B H 0.406389 0.294146 0.419252 0.048 Uiso 1 1 calc R U . . .
H35C H 0.309422 0.243562 0.401684 0.048 Uiso 1 1 calc R U . . .
C36 C 0.4561(3) 0.1257(3) 0.41132(13) 0.0307(8) Uani 1 1 d . . . . .
H36A H 0.390422 0.102760 0.420017 0.046 Uiso 1 1 calc R U . . .
H36B H 0.489420 0.151002 0.437108 0.046 Uiso 1 1 calc R U . . .
H36C H 0.497599 0.078807 0.399455 0.046 Uiso 1 1 calc R U . . .
C37 C 0.3942(3) 0.1547(2) 0.33500(13) 0.0320(8) Uani 1 1 d . . . . .
H37A H 0.384612 0.199265 0.312401 0.048 Uiso 1 1 calc R U . . .
H37B H 0.329083 0.129510 0.342841 0.048 Uiso 1 1 calc R U . . .
H37C H 0.438483 0.109317 0.323524 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4233(3) 0.6702(2) 0.40425(11) 0.0252(7) Uani 1 1 d . . . . .
C39 C 0.3837(3) 0.7586(2) 0.39448(12) 0.0283(8) Uani 1 1 d . . . . .
C40 C 0.4181(4) 0.8048(3) 0.35780(13) 0.0350(9) Uani 1 1 d . . . . .
H40 H 0.468738 0.780913 0.339402 0.042 Uiso 1 1 calc R U . . .
C41 C 0.3783(4) 0.8855(3) 0.34834(14) 0.0404(10) Uani 1 1 d . . . . .
H41 H 0.402195 0.917325 0.323666 0.048 Uiso 1 1 calc R U . . .
C42 C 0.3031(4) 0.9200(3) 0.37514(15) 0.0394(10) Uani 1 1 d . . . . .
H42 H 0.275419 0.975112 0.368502 0.047 Uiso 1 1 calc R U . . .
C43 C 0.2685(4) 0.8742(3) 0.41137(15) 0.0390(9) Uani 1 1 d . . . . .
H43 H 0.217151 0.897851 0.429506 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3093(4) 0.7933(3) 0.42112(14) 0.0355(9) Uani 1 1 d . . . . .
H44 H 0.286135 0.761985 0.446070 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2863(3) 0.5757(2) 0.36955(13) 0.0278(8) Uani 1 1 d . . . . .
C46 C 0.2848(3) 0.4786(3) 0.36186(15) 0.0376(9) Uani 1 1 d . . . . .
H46A H 0.220144 0.461840 0.349019 0.056 Uiso 1 1 calc R U . . .
H46B H 0.294262 0.448500 0.390009 0.056 Uiso 1 1 calc R U . . .
H46C H 0.339176 0.462742 0.341601 0.056 Uiso 1 1 calc R U . . .
C47 C 0.2734(3) 0.6227(3) 0.32554(14) 0.0390(9) Uani 1 1 d . . . . .
H47A H 0.328130 0.606403 0.305576 0.058 Uiso 1 1 calc R U . . .
H47B H 0.274908 0.685339 0.330481 0.058 Uiso 1 1 calc R U . . .
H47C H 0.208893 0.606465 0.312344 0.058 Uiso 1 1 calc R U . . .
C48 C 0.2007(3) 0.6006(3) 0.40109(14) 0.0347(9) Uani 1 1 d . . . . .
H48A H 0.194274 0.663750 0.402101 0.052 Uiso 1 1 calc R U . . .
H48B H 0.215562 0.578691 0.430698 0.052 Uiso 1 1 calc R U . . .
H48C H 0.137566 0.575301 0.390576 0.052 Uiso 1 1 calc R U . . .
C49 C 0.5659(3) 0.7057(2) 0.45851(12) 0.0306(8) Uani 1 1 d . . . . .
C50 C 0.6482(4) 0.6472(3) 0.47576(16) 0.0425(10) Uani 1 1 d . . . . .
H50A H 0.692852 0.680325 0.495094 0.064 Uiso 1 1 calc R U . . .
H50B H 0.686765 0.623883 0.450936 0.064 Uiso 1 1 calc R U . . .
H50C H 0.618115 0.599395 0.492421 0.064 Uiso 1 1 calc R U . . .
C51 C 0.5013(5) 0.7382(3) 0.49707(13) 0.0435(10) Uani 1 1 d . . . . .
H51A H 0.468131 0.689002 0.511324 0.065 Uiso 1 1 calc R U . . .
H51B H 0.450305 0.778480 0.485957 0.065 Uiso 1 1 calc R U . . .
H51C H 0.544100 0.767991 0.518535 0.065 Uiso 1 1 calc R U . . .
C52 C 0.6128(4) 0.7812(3) 0.43351(15) 0.0379(9) Uani 1 1 d . . . . .
H52A H 0.559586 0.819702 0.422849 0.057 Uiso 1 1 calc R U . . .
H52B H 0.651242 0.759012 0.408376 0.057 Uiso 1 1 calc R U . . .
H52C H 0.657611 0.813279 0.453229 0.057 Uiso 1 1 calc R U . . .
O1 O 0.9647(6) 0.9304(7) 0.2661(3) 0.132(3) Uani 1 1 d . . . . .
C53 C 0.8752(7) 0.9013(7) 0.2473(4) 0.098(3) Uani 1 1 d . . . . .
H53A H 0.838279 0.951537 0.235120 0.118 Uiso 1 1 calc R U . . .
H53B H 0.832945 0.875117 0.270589 0.118 Uiso 1 1 calc R U . . .
C54 C 0.8903(9) 0.8384(8) 0.2125(5) 0.132(4) Uani 1 1 d . . . . .
H54A H 0.917618 0.867420 0.186395 0.197 Uiso 1 1 calc R U . . .
H54B H 0.825990 0.811305 0.205084 0.197 Uiso 1 1 calc R U . . .
H54C H 0.937645 0.794034 0.222565 0.197 Uiso 1 1 calc R U . . .
C55 C 0.9655(9) 0.9859(9) 0.2987(5) 0.137(5) Uani 1 1 d . . . . .
H55A H 0.912336 0.966322 0.319238 0.165 Uiso 1 1 calc R U . . .
H55B H 0.941477 1.041110 0.285991 0.165 Uiso 1 1 calc R U . . .
C56 C 1.0466(12) 1.0076(18) 0.3251(6) 0.239(13) Uani 1 1 d . . . . .
H56A H 1.104318 0.971342 0.317302 0.359 Uiso 1 1 calc R U . . .
H56B H 1.029063 0.998219 0.356109 0.359 Uiso 1 1 calc R U . . .
H56C H 1.063745 1.068596 0.320525 0.359 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
Te1 Si4 2.3714(9) . ?
Te2 Si5 2.3686(9) . ?
Si1 C4 1.894(3) . ?
Si1 C1 1.895(3) . ?
Si1 Si4 2.4114(12) . ?
Si1 Si5 2.4161(12) . ?
Si2 C17 1.863(4) . ?
Si2 C18 1.874(4) . ?
Si2 C19 1.875(4) . ?
Si2 C1 1.891(3) . ?
Si3 C20 1.859(4) . ?
Si3 C21 1.879(4) . ?
Si3 C22 1.879(4) . ?
Si3 C4 1.893(3) . ?
Si4 N2 1.835(3) . ?
Si4 N1 1.841(3) . ?
Si4 C23 2.281(4) . ?
Si5 N3 1.836(3) . ?
Si5 N4 1.844(3) . ?
Si5 C38 2.290(4) . ?
N1 C23 1.331(5) . ?
N1 C30 1.491(5) . ?
N2 C23 1.331(5) . ?
N2 C34 1.490(5) . ?
N3 C38 1.338(5) . ?
N3 C45 1.487(5) . ?
N4 C38 1.337(5) . ?
N4 C49 1.490(5) . ?
C1 C2 1.362(5) . ?
C2 C5 1.496(5) . ?
C2 C3 1.499(4) . ?
C3 C4 1.361(5) . ?
C3 C11 1.503(5) . ?
C5 C6 1.391(6) . ?
C5 C10 1.394(6) . ?
C6 C7 1.402(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.391(6) . ?
C11 C16 1.395(6) . ?
C12 C13 1.399(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.500(5) . ?
C24 C25 1.385(5) . ?
C24 C29 1.385(5) . ?
C25 C26 1.390(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.494(6) . ?
C30 C32 1.501(7) . ?
C30 C33 1.517(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.522(6) . ?
C34 C36 1.531(5) . ?
C34 C37 1.532(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.494(5) . ?
C39 C44 1.386(6) . ?
C39 C40 1.399(5) . ?
C40 C41 1.385(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.520(6) . ?
C45 C47 1.530(5) . ?
C45 C48 1.537(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.514(6) . ?
C49 C52 1.525(6) . ?
C49 C51 1.536(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1 C55 1.309(15) . ?
O1 C53 1.396(13) . ?
C53 C54 1.448(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.38(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Si1 C1 94.08(15) . . ?
C4 Si1 Si4 107.89(10) . . ?
C1 Si1 Si4 113.26(11) . . ?
C4 Si1 Si5 111.98(11) . . ?
C1 Si1 Si5 107.91(11) . . ?
Si4 Si1 Si5 118.98(5) . . ?
C17 Si2 C18 107.32(18) . . ?
C17 Si2 C19 106.87(17) . . ?
C18 Si2 C19 109.30(17) . . ?
C17 Si2 C1 109.61(15) . . ?
C18 Si2 C1 111.51(16) . . ?
C19 Si2 C1 112.02(16) . . ?
C20 Si3 C21 105.78(17) . . ?
C20 Si3 C22 108.12(18) . . ?
C21 Si3 C22 108.53(19) . . ?
C20 Si3 C4 109.70(16) . . ?
C21 Si3 C4 113.16(16) . . ?
C22 Si3 C4 111.29(16) . . ?
N2 Si4 N1 71.20(14) . . ?
N2 Si4 C23 35.70(14) . . ?
N1 Si4 C23 35.68(14) . . ?
N2 Si4 Te1 112.87(10) . . ?
N1 Si4 Te1 115.96(11) . . ?
C23 Si4 Te1 117.83(9) . . ?
N2 Si4 Si1 118.66(10) . . ?
N1 Si4 Si1 109.87(11) . . ?
C23 Si4 Si1 122.95(9) . . ?
Te1 Si4 Si1 119.00(4) . . ?
N3 Si5 N4 71.30(14) . . ?
N3 Si5 C38 35.75(14) . . ?
N4 Si5 C38 35.72(14) . . ?
N3 Si5 Te2 114.48(11) . . ?
N4 Si5 Te2 115.59(10) . . ?
C38 Si5 Te2 118.78(9) . . ?
N3 Si5 Si1 117.62(11) . . ?
N4 Si5 Si1 109.10(11) . . ?
C38 Si5 Si1 121.70(10) . . ?
Te2 Si5 Si1 119.16(4) . . ?
C23 N1 C30 130.8(3) . . ?
C23 N1 Si4 90.5(2) . . ?
C30 N1 Si4 137.1(2) . . ?
C23 N2 C34 130.3(3) . . ?
C23 N2 Si4 90.8(2) . . ?
C34 N2 Si4 135.7(2) . . ?
C38 N3 C45 130.1(3) . . ?
C38 N3 Si5 91.0(2) . . ?
C45 N3 Si5 135.4(2) . . ?
C38 N4 C49 130.8(3) . . ?
C38 N4 Si5 90.7(2) . . ?
C49 N4 Si5 135.6(2) . . ?
C2 C1 Si2 123.6(3) . . ?
C2 C1 Si1 105.1(2) . . ?
Si2 C1 Si1 131.24(19) . . ?
C1 C2 C5 123.8(3) . . ?
C1 C2 C3 117.7(3) . . ?
C5 C2 C3 118.5(3) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 C11 122.9(3) . . ?
C2 C3 C11 119.0(3) . . ?
C3 C4 Si3 123.8(2) . . ?
C3 C4 Si1 105.0(2) . . ?
Si3 C4 Si1 131.22(19) . . ?
C6 C5 C10 118.9(4) . . ?
C6 C5 C2 120.7(4) . . ?
C10 C5 C2 120.4(4) . . ?
C5 C6 C7 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.9(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C5 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C12 C11 C16 118.8(4) . . ?
C12 C11 C3 120.5(4) . . ?
C16 C11 C3 120.5(3) . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 107.0(3) . . ?
N1 C23 C24 125.8(3) . . ?
N2 C23 C24 127.2(3) . . ?
N1 C23 Si4 53.81(18) . . ?
N2 C23 Si4 53.54(17) . . ?
C24 C23 Si4 175.0(2) . . ?
C25 C24 C29 120.4(3) . . ?
C25 C24 C23 120.0(3) . . ?
C29 C24 C23 119.6(3) . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 119.8(4) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N1 C30 C31 106.4(3) . . ?
N1 C30 C32 109.3(4) . . ?
C31 C30 C32 109.6(5) . . ?
N1 C30 C33 111.6(4) . . ?
C31 C30 C33 109.9(5) . . ?
C32 C30 C33 109.9(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C35 105.4(3) . . ?
N2 C34 C36 112.3(3) . . ?
C35 C34 C36 110.2(3) . . ?
N2 C34 C37 109.8(3) . . ?
C35 C34 C37 109.8(3) . . ?
C36 C34 C37 109.3(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 N3 106.6(3) . . ?
N4 C38 C39 126.7(3) . . ?
N3 C38 C39 126.7(3) . . ?
N4 C38 Si5 53.63(17) . . ?
N3 C38 Si5 53.29(17) . . ?
C39 C38 Si5 175.0(3) . . ?
C44 C39 C40 119.9(3) . . ?
C44 C39 C38 119.4(3) . . ?
C40 C39 C38 120.6(3) . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 119.8(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.7(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 120.1(4) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
N3 C45 C46 105.9(3) . . ?
N3 C45 C47 111.9(3) . . ?
C46 C45 C47 109.5(4) . . ?
N3 C45 C48 110.0(3) . . ?
C46 C45 C48 109.5(3) . . ?
C47 C45 C48 109.9(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 C50 105.7(3) . . ?
N4 C49 C52 111.1(3) . . ?
C50 C49 C52 109.4(4) . . ?
N4 C49 C51 109.7(4) . . ?
C50 C49 C51 109.7(4) . . ?
C52 C49 C51 110.9(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 O1 C53 121.8(9) . . ?
O1 C53 C54 113.3(8) . . ?
O1 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
O1 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 C55 C56 127.0(13) . . ?
O1 C55 H55A 105.6 . . ?
C56 C55 H55A 105.6 . . ?
O1 C55 H55B 105.6 . . ?
C56 C55 H55B 105.6 . . ?
H55A C55 H55B 106.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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
N2 Si4 N1 C23 4.7(2) . . . . ?
Te1 Si4 N1 C23 -102.2(2) . . . . ?
Si1 Si4 N1 C23 119.23(19) . . . . ?
N2 Si4 N1 C30 170.1(4) . . . . ?
C23 Si4 N1 C30 165.5(5) . . . . ?
Te1 Si4 N1 C30 63.2(4) . . . . ?
Si1 Si4 N1 C30 -75.3(4) . . . . ?
N1 Si4 N2 C23 -4.7(2) . . . . ?
Te1 Si4 N2 C23 106.33(19) . . . . ?
Si1 Si4 N2 C23 -107.55(19) . . . . ?
N1 Si4 N2 C34 -164.7(4) . . . . ?
C23 Si4 N2 C34 -160.1(4) . . . . ?
Te1 Si4 N2 C34 -53.7(3) . . . . ?
Si1 Si4 N2 C34 92.4(3) . . . . ?
N4 Si5 N3 C38 -4.5(2) . . . . ?
Te2 Si5 N3 C38 105.8(2) . . . . ?
Si1 Si5 N3 C38 -106.8(2) . . . . ?
N4 Si5 N3 C45 -163.5(4) . . . . ?
C38 Si5 N3 C45 -159.1(5) . . . . ?
Te2 Si5 N3 C45 -53.2(4) . . . . ?
Si1 Si5 N3 C45 94.2(3) . . . . ?
N3 Si5 N4 C38 4.5(2) . . . . ?
Te2 Si5 N4 C38 -104.37(19) . . . . ?
Si1 Si5 N4 C38 118.10(19) . . . . ?
N3 Si5 N4 C49 165.5(4) . . . . ?
C38 Si5 N4 C49 161.0(5) . . . . ?
Te2 Si5 N4 C49 56.6(4) . . . . ?
Si1 Si5 N4 C49 -80.9(4) . . . . ?
C17 Si2 C1 C2 -161.4(3) . . . . ?
C18 Si2 C1 C2 79.9(3) . . . . ?
C19 Si2 C1 C2 -43.0(3) . . . . ?
C17 Si2 C1 Si1 15.7(3) . . . . ?
C18 Si2 C1 Si1 -103.0(3) . . . . ?
C19 Si2 C1 Si1 134.2(2) . . . . ?
C4 Si1 C1 C2 0.2(3) . . . . ?
Si4 Si1 C1 C2 111.7(2) . . . . ?
Si5 Si1 C1 C2 -114.4(2) . . . . ?
C4 Si1 C1 Si2 -177.3(2) . . . . ?
Si4 Si1 C1 Si2 -65.8(3) . . . . ?
Si5 Si1 C1 Si2 68.0(2) . . . . ?
Si2 C1 C2 C5 0.1(5) . . . . ?
Si1 C1 C2 C5 -177.7(3) . . . . ?
Si2 C1 C2 C3 178.3(2) . . . . ?
Si1 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C5 C2 C3 C4 176.9(3) . . . . ?
C1 C2 C3 C11 176.6(3) . . . . ?
C5 C2 C3 C11 -5.0(5) . . . . ?
C2 C3 C4 Si3 -178.7(2) . . . . ?
C11 C3 C4 Si3 3.2(5) . . . . ?
C2 C3 C4 Si1 1.5(4) . . . . ?
C11 C3 C4 Si1 -176.5(3) . . . . ?
C20 Si3 C4 C3 -160.5(3) . . . . ?
C21 Si3 C4 C3 -42.7(3) . . . . ?
C22 Si3 C4 C3 79.9(3) . . . . ?
C20 Si3 C4 Si1 19.2(3) . . . . ?
C21 Si3 C4 Si1 137.0(2) . . . . ?
C22 Si3 C4 Si1 -100.4(3) . . . . ?
C1 Si1 C4 C3 -1.0(2) . . . . ?
Si4 Si1 C4 C3 -117.0(2) . . . . ?
Si5 Si1 C4 C3 110.2(2) . . . . ?
C1 Si1 C4 Si3 179.3(2) . . . . ?
Si4 Si1 C4 Si3 63.2(2) . . . . ?
Si5 Si1 C4 Si3 -69.5(2) . . . . ?
C1 C2 C5 C6 -74.9(5) . . . . ?
C3 C2 C5 C6 106.9(4) . . . . ?
C1 C2 C5 C10 103.6(4) . . . . ?
C3 C2 C5 C10 -74.6(4) . . . . ?
C10 C5 C6 C7 -1.5(5) . . . . ?
C2 C5 C6 C7 177.0(3) . . . . ?
C5 C6 C7 C8 -0.3(6) . . . . ?
C6 C7 C8 C9 1.0(6) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C8 C9 C10 C5 -1.7(6) . . . . ?
C6 C5 C10 C9 2.5(6) . . . . ?
C2 C5 C10 C9 -176.0(4) . . . . ?
C4 C3 C11 C12 104.2(4) . . . . ?
C2 C3 C11 C12 -73.8(4) . . . . ?
C4 C3 C11 C16 -72.1(5) . . . . ?
C2 C3 C11 C16 109.9(4) . . . . ?
C16 C11 C12 C13 3.8(6) . . . . ?
C3 C11 C12 C13 -172.6(4) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C14 C15 C16 C11 1.9(6) . . . . ?
C12 C11 C16 C15 -4.3(6) . . . . ?
C3 C11 C16 C15 172.2(3) . . . . ?
C30 N1 C23 N2 -173.3(3) . . . . ?
Si4 N1 C23 N2 -6.4(3) . . . . ?
C30 N1 C23 C24 6.9(6) . . . . ?
Si4 N1 C23 C24 173.9(3) . . . . ?
C30 N1 C23 Si4 -167.0(4) . . . . ?
C34 N2 C23 N1 168.2(3) . . . . ?
Si4 N2 C23 N1 6.4(3) . . . . ?
C34 N2 C23 C24 -12.0(6) . . . . ?
Si4 N2 C23 C24 -173.9(3) . . . . ?
C34 N2 C23 Si4 161.8(4) . . . . ?
N1 C23 C24 C25 86.5(5) . . . . ?
N2 C23 C24 C25 -93.2(5) . . . . ?
N1 C23 C24 C29 -92.9(5) . . . . ?
N2 C23 C24 C29 87.4(5) . . . . ?
C29 C24 C25 C26 0.8(6) . . . . ?
C23 C24 C25 C26 -178.6(4) . . . . ?
C24 C25 C26 C27 0.1(7) . . . . ?
C25 C26 C27 C28 -1.1(7) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C25 C24 C29 C28 -0.9(6) . . . . ?
C23 C24 C29 C28 178.5(4) . . . . ?
C27 C28 C29 C24 0.0(7) . . . . ?
C23 N1 C30 C31 -178.2(4) . . . . ?
Si4 N1 C30 C31 21.2(6) . . . . ?
C23 N1 C30 C32 63.5(6) . . . . ?
Si4 N1 C30 C32 -97.1(5) . . . . ?
C23 N1 C30 C33 -58.3(6) . . . . ?
Si4 N1 C30 C33 141.1(5) . . . . ?
C23 N2 C34 C35 169.1(3) . . . . ?
Si4 N2 C34 C35 -37.5(4) . . . . ?
C23 N2 C34 C36 49.0(5) . . . . ?
Si4 N2 C34 C36 -157.5(3) . . . . ?
C23 N2 C34 C37 -72.8(5) . . . . ?
Si4 N2 C34 C37 80.7(4) . . . . ?
C49 N4 C38 N3 -168.5(4) . . . . ?
Si5 N4 C38 N3 -6.1(3) . . . . ?
C49 N4 C38 C39 11.4(6) . . . . ?
Si5 N4 C38 C39 173.8(3) . . . . ?
C49 N4 C38 Si5 -162.5(4) . . . . ?
C45 N3 C38 N4 166.9(3) . . . . ?
Si5 N3 C38 N4 6.1(3) . . . . ?
C45 N3 C38 C39 -13.0(6) . . . . ?
Si5 N3 C38 C39 -173.8(3) . . . . ?
C45 N3 C38 Si5 160.8(4) . . . . ?
N4 C38 C39 C44 -93.5(5) . . . . ?
N3 C38 C39 C44 86.4(5) . . . . ?
N4 C38 C39 C40 89.0(5) . . . . ?
N3 C38 C39 C40 -91.1(5) . . . . ?
C44 C39 C40 C41 0.4(7) . . . . ?
C38 C39 C40 C41 177.9(4) . . . . ?
C39 C40 C41 C42 -0.8(7) . . . . ?
C40 C41 C42 C43 0.5(8) . . . . ?
C41 C42 C43 C44 0.1(8) . . . . ?
C40 C39 C44 C43 0.2(7) . . . . ?
C38 C39 C44 C43 -177.3(4) . . . . ?
C42 C43 C44 C39 -0.5(7) . . . . ?
C38 N3 C45 C46 -178.9(4) . . . . ?
Si5 N3 C45 C46 -26.7(5) . . . . ?
C38 N3 C45 C47 61.8(5) . . . . ?
Si5 N3 C45 C47 -146.0(3) . . . . ?
C38 N3 C45 C48 -60.7(5) . . . . ?
Si5 N3 C45 C48 91.5(4) . . . . ?
C38 N4 C49 C50 -178.5(4) . . . . ?
Si5 N4 C49 C50 27.0(5) . . . . ?
C38 N4 C49 C52 -59.9(5) . . . . ?
Si5 N4 C49 C52 145.6(3) . . . . ?
C38 N4 C49 C51 63.2(5) . . . . ?
Si5 N4 C49 C51 -91.3(4) . . . . ?
C55 O1 C53 C54 -178.4(12) . . . . ?
C53 O1 C55 C56 167.5(18) . . . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_lch1017
_database_code_depnum_ccdc_archive 'CCDC 2345913'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'SiC4(C6H5)2(Si(CH3)3)2(SiS(C15H23N2))2 *1.5O(C2H5)2'
_chemical_formula_sum            'C58 H89 N4 O1.50 S2 Si5'
_chemical_formula_weight         1070.90

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'
S S 0.1246 0.1234 '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      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                   13.6292(7)
_cell_length_b                   15.0182(8)
_cell_length_c                   15.9881(8)
_cell_angle_alpha                82.885(2)
_cell_angle_beta                 80.451(2)
_cell_angle_gamma                75.486(2)
_cell_volume                     3112.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             1158
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.223
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8748
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            151405
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.296
_diffrn_reflns_theta_max         30.034
_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             18196
_reflns_number_gt                15309
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)²+2.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18196
_refine_ls_number_parameters     671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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
S1 S 0.95140(4) 0.03993(4) 0.31666(3) 0.03249(12) Uani 1 1 d . . . . .
S2 S 0.84032(4) 0.45123(3) 0.20405(3) 0.02284(10) Uani 1 1 d . . . . .
Si1 Si 0.74868(3) 0.23442(3) 0.25252(3) 0.01176(9) Uani 1 1 d . . . . .
Si2 Si 0.77193(4) 0.05482(3) 0.13168(3) 0.01896(10) Uani 1 1 d . . . . .
Si3 Si 0.57526(4) 0.40416(3) 0.35758(3) 0.01857(10) Uani 1 1 d . . . . .
Si4 Si 0.83677(4) 0.14086(3) 0.36199(3) 0.01674(10) Uani 1 1 d . . . . .
Si5 Si 0.83610(3) 0.33513(3) 0.15750(3) 0.01415(9) Uani 1 1 d . . . . .
N1 N 0.74810(12) 0.11165(11) 0.45554(9) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.85515(11) 0.19443(11) 0.45364(9) 0.0197(3) Uani 1 1 d . . . . .
N3 N 0.94946(11) 0.28666(10) 0.08227(9) 0.0163(3) Uani 1 1 d . . . . .
N4 N 0.79801(11) 0.34482(10) 0.05048(9) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.70062(13) 0.15168(11) 0.19889(10) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.59627(13) 0.17992(12) 0.21293(11) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.55045(12) 0.26412(12) 0.25981(10) 0.0153(3) Uani 1 1 d . . . . .
C4 C 0.61571(12) 0.30544(11) 0.28811(10) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.52671(14) 0.13075(14) 0.18397(12) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.46853(17) 0.17069(18) 0.11975(14) 0.0330(5) Uani 1 1 d . . . . .
H6 H 0.470312 0.231261 0.095112 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4072(2) 0.1221(2) 0.09111(17) 0.0479(7) Uani 1 1 d . . . . .
H7 H 0.368450 0.149313 0.046362 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4027(2) 0.0350(2) 0.12751(17) 0.0514(7) Uani 1 1 d . . . . .
H8 H 0.360827 0.002378 0.107839 0.062 Uiso 1 1 calc R U . . .
C9 C 0.4584(2) -0.0049(2) 0.19192(16) 0.0445(6) Uani 1 1 d . . . . .
H9 H 0.454844 -0.064940 0.217176 0.053 Uiso 1 1 calc R U . . .
C10 C 0.52021(17) 0.04290(15) 0.22027(14) 0.0297(4) Uani 1 1 d . . . . .
H10 H 0.558558 0.015075 0.265120 0.036 Uiso 1 1 calc R U . . .
C11 C 0.43656(13) 0.29843(13) 0.27195(11) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.39129(14) 0.38545(14) 0.23656(12) 0.0252(4) Uani 1 1 d . . . . .
H12 H 0.433104 0.423064 0.204213 0.030 Uiso 1 1 calc R U . . .
C13 C 0.28513(16) 0.41796(17) 0.24812(15) 0.0363(5) Uani 1 1 d . . . . .
H13 H 0.255146 0.477742 0.224168 0.044 Uiso 1 1 calc R U . . .
C14 C 0.22329(16) 0.36341(19) 0.29439(17) 0.0441(6) Uani 1 1 d . . . . .
H14 H 0.150968 0.385449 0.301973 0.053 Uiso 1 1 calc R U . . .
C15 C 0.26746(16) 0.27668(18) 0.32948(16) 0.0398(6) Uani 1 1 d . . . . .
H15 H 0.225166 0.239318 0.361529 0.048 Uiso 1 1 calc R U . . .
C16 C 0.37293(15) 0.24374(15) 0.31833(13) 0.0276(4) Uani 1 1 d . . . . .
H16 H 0.402295 0.183760 0.342245 0.033 Uiso 1 1 calc R U . . .
C17 C 0.90588(15) 0.06535(14) 0.09703(12) 0.0252(4) Uani 1 1 d . . . . .
H17A H 0.940047 0.061311 0.147153 0.038 Uiso 1 1 calc R U . . .
H17B H 0.905701 0.124958 0.064161 0.038 Uiso 1 1 calc R U . . .
H17C H 0.942556 0.015320 0.061488 0.038 Uiso 1 1 calc R U . . .
C18 C 0.71298(19) 0.06239(17) 0.03223(14) 0.0345(5) Uani 1 1 d . . . . .
H18A H 0.699334 0.126343 0.006870 0.052 Uiso 1 1 calc R U . . .
H18B H 0.648626 0.042358 0.046276 0.052 Uiso 1 1 calc R U . . .
H18C H 0.760179 0.022435 -0.008401 0.052 Uiso 1 1 calc R U . . .
C19 C 0.77820(17) -0.06291(13) 0.18795(14) 0.0301(4) Uani 1 1 d . . . . .
H19A H 0.821708 -0.109390 0.151331 0.045 Uiso 1 1 calc R U . . .
H19B H 0.709142 -0.073859 0.201081 0.045 Uiso 1 1 calc R U . . .
H19C H 0.807023 -0.067153 0.240934 0.045 Uiso 1 1 calc R U . . .
C20 C 0.68364(16) 0.40167(14) 0.41556(13) 0.0274(4) Uani 1 1 d . . . . .
H20A H 0.704643 0.340375 0.445322 0.041 Uiso 1 1 calc R U . . .
H20B H 0.661989 0.448177 0.456998 0.041 Uiso 1 1 calc R U . . .
H20C H 0.741377 0.415145 0.374893 0.041 Uiso 1 1 calc R U . . .
C21 C 0.54426(17) 0.52049(13) 0.29763(14) 0.0297(4) Uani 1 1 d . . . . .
H21A H 0.601355 0.526724 0.252940 0.044 Uiso 1 1 calc R U . . .
H21B H 0.532990 0.568501 0.336817 0.044 Uiso 1 1 calc R U . . .
H21C H 0.482188 0.527195 0.271737 0.044 Uiso 1 1 calc R U . . .
C22 C 0.46239(17) 0.38990(15) 0.43887(14) 0.0322(5) Uani 1 1 d . . . . .
H22A H 0.400025 0.407422 0.411814 0.048 Uiso 1 1 calc R U . . .
H22B H 0.455589 0.429529 0.484811 0.048 Uiso 1 1 calc R U . . .
H22C H 0.472703 0.325320 0.462355 0.048 Uiso 1 1 calc R U . . .
C23 C 0.78517(13) 0.15699(12) 0.50464(11) 0.0176(3) Uani 1 1 d . . . . .
C24 C 0.75488(13) 0.16375(13) 0.59783(11) 0.0180(3) Uani 1 1 d . . . . .
C25 C 0.67096(15) 0.23140(14) 0.62785(12) 0.0239(4) Uani 1 1 d . . . . .
H25 H 0.633509 0.274308 0.589012 0.029 Uiso 1 1 calc R U . . .
C26 C 0.64199(17) 0.23600(15) 0.71520(13) 0.0294(4) Uani 1 1 d . . . . .
H26 H 0.583895 0.281435 0.736140 0.035 Uiso 1 1 calc R U . . .
C27 C 0.69795(16) 0.17424(15) 0.77159(12) 0.0266(4) Uani 1 1 d . . . . .
H27 H 0.678868 0.178237 0.831164 0.032 Uiso 1 1 calc R U . . .
C28 C 0.78146(15) 0.10682(15) 0.74151(12) 0.0252(4) Uani 1 1 d . . . . .
H28 H 0.819369 0.064438 0.780406 0.030 Uiso 1 1 calc R U . . .
C29 C 0.81001(14) 0.10104(14) 0.65414(12) 0.0224(4) Uani 1 1 d . . . . .
H29 H 0.866910 0.054415 0.633313 0.027 Uiso 1 1 calc R U . . .
C30 C 0.66981(14) 0.05655(13) 0.47636(12) 0.0206(3) Uani 1 1 d . . . . .
C31 C 0.6911(2) -0.00656(18) 0.40335(15) 0.0286(6) Uani 0.834(4) 1 d . . P A 1
H31A H 0.687021 0.031325 0.348967 0.043 Uiso 0.834(4) 1 calc R U P A 1
H31B H 0.640210 -0.043934 0.411794 0.043 Uiso 0.834(4) 1 calc R U P A 1
H31C H 0.759756 -0.047259 0.402789 0.043 Uiso 0.834(4) 1 calc R U P A 1
C31B C 0.6254(9) 0.0473(9) 0.3995(8) 0.026(3) Uiso 0.166(4) 1 d . . P A 2
H31D H 0.593487 0.108766 0.374993 0.038 Uiso 0.166(4) 1 calc R U P A 2
H31E H 0.573725 0.010890 0.415771 0.038 Uiso 0.166(4) 1 calc R U P A 2
H31F H 0.679834 0.016276 0.357401 0.038 Uiso 0.166(4) 1 calc R U P A 2
C32 C 0.56592(18) 0.12183(17) 0.47734(17) 0.0280(6) Uani 0.834(4) 1 d . . P A 1
H32A H 0.554015 0.161640 0.523944 0.042 Uiso 0.834(4) 1 calc R U P A 1
H32B H 0.513191 0.086370 0.485686 0.042 Uiso 0.834(4) 1 calc R U P A 1
H32C H 0.562934 0.159985 0.423046 0.042 Uiso 0.834(4) 1 calc R U P A 1
C32B C 0.5711(11) 0.0990(10) 0.5462(9) 0.035(3) Uiso 0.166(4) 1 d . . P A 2
H32D H 0.592285 0.090819 0.602891 0.053 Uiso 0.166(4) 1 calc R U P A 2
H32E H 0.516824 0.066570 0.547031 0.053 Uiso 0.166(4) 1 calc R U P A 2
H32F H 0.545382 0.164934 0.530383 0.053 Uiso 0.166(4) 1 calc R U P A 2
C33 C 0.6795(2) -0.00429(18) 0.55957(15) 0.0275(6) Uani 0.834(4) 1 d . . P A 1
H33A H 0.750585 -0.039271 0.559657 0.041 Uiso 0.834(4) 1 calc R U P A 1
H33B H 0.634733 -0.047233 0.565170 0.041 Uiso 0.834(4) 1 calc R U P A 1
H33C H 0.659317 0.034473 0.607431 0.041 Uiso 0.834(4) 1 calc R U P A 1
C33B C 0.7197(12) -0.0371(10) 0.5157(10) 0.038(3) Uiso 0.166(4) 1 d . . P A 2
H33D H 0.777859 -0.066615 0.475619 0.056 Uiso 0.166(4) 1 calc R U P A 2
H33E H 0.669809 -0.075586 0.528571 0.056 Uiso 0.166(4) 1 calc R U P A 2
H33F H 0.743839 -0.029838 0.568277 0.056 Uiso 0.166(4) 1 calc R U P A 2
C34 C 0.93598(14) 0.23470(15) 0.47515(12) 0.0243(4) Uani 1 1 d . . . . .
C35 C 0.97701(17) 0.28272(19) 0.39146(13) 0.0349(5) Uani 1 1 d . . . . .
H35A H 1.005133 0.237257 0.349481 0.052 Uiso 1 1 calc R U . . .
H35B H 1.030953 0.311246 0.401159 0.052 Uiso 1 1 calc R U . . .
H35C H 0.921231 0.330421 0.370092 0.052 Uiso 1 1 calc R U . . .
C36 C 1.02193(17) 0.15738(19) 0.50606(16) 0.0400(6) Uani 1 1 d . . . . .
H36A H 0.995913 0.126686 0.559848 0.060 Uiso 1 1 calc R U . . .
H36B H 1.078195 0.183428 0.514834 0.060 Uiso 1 1 calc R U . . .
H36C H 1.046831 0.112419 0.463326 0.060 Uiso 1 1 calc R U . . .
C37 C 0.89432(17) 0.30510(17) 0.54117(13) 0.0331(5) Uani 1 1 d . . . . .
H37A H 0.835195 0.350877 0.522676 0.050 Uiso 1 1 calc R U . . .
H37B H 0.947714 0.336162 0.547127 0.050 Uiso 1 1 calc R U . . .
H37C H 0.873301 0.273455 0.596095 0.050 Uiso 1 1 calc R U . . .
C38 C 0.89582(13) 0.31147(12) 0.01700(11) 0.0170(3) Uani 1 1 d . . . . .
C39 C 0.93574(13) 0.30452(13) -0.07495(11) 0.0192(3) Uani 1 1 d . . . . .
C40 C 0.97574(15) 0.37479(14) -0.12231(12) 0.0244(4) Uani 1 1 d . . . . .
H40 H 0.977835 0.427553 -0.096057 0.029 Uiso 1 1 calc R U . . .
C41 C 1.01261(17) 0.36736(17) -0.20827(13) 0.0316(5) Uani 1 1 d . . . . .
H41 H 1.039783 0.415259 -0.240843 0.038 Uiso 1 1 calc R U . . .
C42 C 1.00983(17) 0.29014(18) -0.24660(13) 0.0333(5) Uani 1 1 d . . . . .
H42 H 1.035376 0.285336 -0.305284 0.040 Uiso 1 1 calc R U . . .
C43 C 0.97005(16) 0.22012(16) -0.19980(13) 0.0296(4) Uani 1 1 d . . . . .
H43 H 0.968353 0.167401 -0.226305 0.036 Uiso 1 1 calc R U . . .
C44 C 0.93252(15) 0.22709(14) -0.11374(12) 0.0241(4) Uani 1 1 d . . . . .
H44 H 0.904803 0.179319 -0.081518 0.029 Uiso 1 1 calc R U . . .
C45 C 1.06228(13) 0.25898(13) 0.08315(11) 0.0184(3) Uani 1 1 d . . . . .
C46 C 1.07681(15) 0.22327(16) 0.17460(13) 0.0282(4) Uani 1 1 d . . . . .
H46A H 1.150090 0.204491 0.179198 0.042 Uiso 1 1 calc R U . . .
H46B H 1.046180 0.170096 0.191268 0.042 Uiso 1 1 calc R U . . .
H46C H 1.043527 0.272196 0.212273 0.042 Uiso 1 1 calc R U . . .
C47 C 1.10678(15) 0.34435(14) 0.05923(14) 0.0281(4) Uani 1 1 d . . . . .
H47A H 1.069107 0.393152 0.095784 0.042 Uiso 1 1 calc R U . . .
H47B H 1.100532 0.366279 -0.000428 0.042 Uiso 1 1 calc R U . . .
H47C H 1.179138 0.328196 0.067018 0.042 Uiso 1 1 calc R U . . .
C48 C 1.11533(15) 0.18444(15) 0.02340(14) 0.0291(4) Uani 1 1 d . . . . .
H48A H 1.187406 0.162610 0.031617 0.044 Uiso 1 1 calc R U . . .
H48B H 1.110918 0.209987 -0.035671 0.044 Uiso 1 1 calc R U . . .
H48C H 1.081811 0.132742 0.035809 0.044 Uiso 1 1 calc R U . . .
C49 C 0.71049(14) 0.39933(13) 0.00818(11) 0.0202(3) Uani 1 1 d . . . . .
C50 C 0.61675(15) 0.40702(18) 0.07623(13) 0.0333(5) Uani 1 1 d . . . . .
H50A H 0.556281 0.444146 0.052114 0.050 Uiso 1 1 calc R U . . .
H50B H 0.627295 0.436672 0.124195 0.050 Uiso 1 1 calc R U . . .
H50C H 0.606414 0.345203 0.096098 0.050 Uiso 1 1 calc R U . . .
C51 C 0.69325(17) 0.35366(16) -0.06647(14) 0.0311(4) Uani 1 1 d . . . . .
H51A H 0.687300 0.290388 -0.047538 0.047 Uiso 1 1 calc R U . . .
H51B H 0.751229 0.352418 -0.112032 0.047 Uiso 1 1 calc R U . . .
H51C H 0.630131 0.388839 -0.087814 0.047 Uiso 1 1 calc R U . . .
C52 C 0.72843(17) 0.49575(14) -0.02156(14) 0.0292(4) Uani 1 1 d . . . . .
H52A H 0.668914 0.533776 -0.046397 0.044 Uiso 1 1 calc R U . . .
H52B H 0.789518 0.490506 -0.064434 0.044 Uiso 1 1 calc R U . . .
H52C H 0.738340 0.524605 0.027159 0.044 Uiso 1 1 calc R U . . .
O1 O 0.61864(12) 0.73242(11) 0.21866(11) 0.0355(4) Uani 1 1 d . . . . .
C53 C 0.65805(19) 0.70160(17) 0.13754(15) 0.0390(5) Uani 1 1 d . . . . .
H53A H 0.700113 0.637585 0.143046 0.047 Uiso 1 1 calc R U . . .
H53B H 0.701896 0.741516 0.105566 0.047 Uiso 1 1 calc R U . . .
C54 C 0.5696(2) 0.7053(2) 0.09101(18) 0.0517(7) Uani 1 1 d . . . . .
H54A H 0.595633 0.688680 0.032707 0.078 Uiso 1 1 calc R U . . .
H54B H 0.525627 0.767858 0.089532 0.078 Uiso 1 1 calc R U . . .
H54C H 0.529942 0.661622 0.120500 0.078 Uiso 1 1 calc R U . . .
C55 C 0.69532(19) 0.71790(17) 0.27134(16) 0.0380(5) Uani 1 1 d . . . . .
H55A H 0.750940 0.747598 0.243508 0.046 Uiso 1 1 calc R U . . .
H55B H 0.724775 0.650999 0.282601 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6460(3) 0.7597(2) 0.3531(2) 0.0571(8) Uani 1 1 d . . . . .
H56A H 0.614976 0.825421 0.340901 0.086 Uiso 1 1 calc R U . . .
H56B H 0.697896 0.752979 0.390650 0.086 Uiso 1 1 calc R U . . .
H56C H 0.592968 0.728140 0.381136 0.086 Uiso 1 1 calc R U . . .
O2 O 0.9921(7) 0.4999(7) 0.4937(6) 0.0599(12) Uiso 0.5 1 d . . P B -1
C57 C 1.0443(6) 0.4780(5) 0.5674(5) 0.0637(17) Uiso 0.5 1 d . . P B -1
H57A H 1.006516 0.443730 0.613122 0.076 Uiso 0.5 1 calc R U P B -1
H57B H 1.049908 0.535196 0.589170 0.076 Uiso 0.5 1 calc R U P B -1
C58 C 1.1542(9) 0.4166(8) 0.5383(8) 0.096(3) Uiso 0.5 1 d . . P B -1
H58A H 1.190784 0.396436 0.587759 0.144 Uiso 0.5 1 calc R U P B -1
H58B H 1.192479 0.452863 0.496010 0.144 Uiso 0.5 1 calc R U P B -1
H58C H 1.147517 0.362506 0.513238 0.144 Uiso 0.5 1 calc R U P B -1
C59 C 0.8885(5) 0.5454(5) 0.5136(4) 0.0539(14) Uiso 0.5 1 d . . P B -1
H59A H 0.882813 0.603029 0.540088 0.065 Uiso 0.5 1 calc R U P B -1
H59B H 0.851714 0.505311 0.554028 0.065 Uiso 0.5 1 calc R U P B -1
C60 C 0.8433(6) 0.5671(6) 0.4318(5) 0.0610(18) Uiso 0.5 1 d . . P B -1
H60A H 0.769985 0.595692 0.443815 0.092 Uiso 0.5 1 calc R U P B -1
H60B H 0.852770 0.509992 0.404543 0.092 Uiso 0.5 1 calc R U P B -1
H60C H 0.877519 0.609821 0.393588 0.092 Uiso 0.5 1 calc R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 Si4 1.9932(7) . ?
S2 Si5 1.9959(6) . ?
Si1 C1 1.8886(17) . ?
Si1 C4 1.8935(16) . ?
Si1 Si4 2.3919(7) . ?
Si1 Si5 2.3976(6) . ?
Si2 C17 1.858(2) . ?
Si2 C19 1.870(2) . ?
Si2 C18 1.876(2) . ?
Si2 C1 1.8834(17) . ?
Si3 C20 1.860(2) . ?
Si3 C21 1.871(2) . ?
Si3 C4 1.8789(17) . ?
Si3 C22 1.880(2) . ?
Si4 N2 1.8364(16) . ?
Si4 N1 1.8422(15) . ?
Si4 C23 2.2965(18) . ?
Si5 N3 1.8440(15) . ?
Si5 N4 1.8476(15) . ?
Si5 C38 2.2980(17) . ?
N1 C23 1.331(2) . ?
N1 C30 1.480(2) . ?
N2 C23 1.337(2) . ?
N2 C34 1.486(2) . ?
N3 C38 1.335(2) . ?
N3 C45 1.491(2) . ?
N4 C38 1.345(2) . ?
N4 C49 1.480(2) . ?
C1 C2 1.367(2) . ?
C2 C3 1.495(2) . ?
C2 C5 1.496(2) . ?
C3 C4 1.364(2) . ?
C3 C11 1.495(2) . ?
C5 C6 1.386(3) . ?
C5 C10 1.392(3) . ?
C6 C7 1.399(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.392(3) . ?
C11 C16 1.403(2) . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.488(2) . ?
C24 C29 1.386(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31B 1.491(12) . ?
C30 C32 1.506(3) . ?
C30 C33B 1.509(15) . ?
C30 C33 1.523(3) . ?
C30 C31 1.539(3) . ?
C30 C32B 1.647(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C37 1.527(3) . ?
C34 C36 1.527(3) . ?
C34 C35 1.529(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.487(2) . ?
C39 C40 1.392(2) . ?
C39 C44 1.397(2) . ?
C40 C41 1.391(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.521(3) . ?
C45 C48 1.523(3) . ?
C45 C47 1.533(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.525(3) . ?
C49 C51 1.525(3) . ?
C49 C52 1.533(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1 C53 1.406(3) . ?
O1 C55 1.408(3) . ?
C53 C54 1.505(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.502(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O2 C59 1.409(11) . ?
O2 C57 1.438(12) . ?
C57 C58 1.578(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.503(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C4 93.88(7) . . ?
C1 Si1 Si4 104.95(6) . . ?
C4 Si1 Si4 116.21(5) . . ?
C1 Si1 Si5 114.91(5) . . ?
C4 Si1 Si5 106.69(5) . . ?
Si4 Si1 Si5 117.89(2) . . ?
C17 Si2 C19 107.14(10) . . ?
C17 Si2 C18 106.58(10) . . ?
C19 Si2 C18 108.67(11) . . ?
C17 Si2 C1 109.65(8) . . ?
C19 Si2 C1 113.94(8) . . ?
C18 Si2 C1 110.56(9) . . ?
C20 Si3 C21 107.08(10) . . ?
C20 Si3 C4 107.76(8) . . ?
C21 Si3 C4 114.09(9) . . ?
C20 Si3 C22 107.87(10) . . ?
C21 Si3 C22 109.27(10) . . ?
C4 Si3 C22 110.53(9) . . ?
N2 Si4 N1 70.98(7) . . ?
N2 Si4 S1 117.10(6) . . ?
N1 Si4 S1 118.08(6) . . ?
N2 Si4 C23 35.60(6) . . ?
N1 Si4 C23 35.41(6) . . ?
S1 Si4 C23 123.56(5) . . ?
N2 Si4 Si1 119.65(6) . . ?
N1 Si4 Si1 112.25(5) . . ?
S1 Si4 Si1 112.67(3) . . ?
C23 Si4 Si1 123.52(5) . . ?
N3 Si5 N4 71.19(7) . . ?
N3 Si5 S2 115.05(5) . . ?
N4 Si5 S2 117.65(5) . . ?
N3 Si5 C38 35.51(6) . . ?
N4 Si5 C38 35.83(6) . . ?
S2 Si5 C38 120.57(5) . . ?
N3 Si5 Si1 120.14(5) . . ?
N4 Si5 Si1 109.69(5) . . ?
S2 Si5 Si1 115.51(3) . . ?
C38 Si5 Si1 123.54(5) . . ?
C23 N1 C30 130.97(15) . . ?
C23 N1 Si4 91.27(11) . . ?
C30 N1 Si4 137.66(13) . . ?
C23 N2 C34 130.04(15) . . ?
C23 N2 Si4 91.33(11) . . ?
C34 N2 Si4 135.68(12) . . ?
C38 N3 C45 130.30(14) . . ?
C38 N3 Si5 91.14(11) . . ?
C45 N3 Si5 136.00(12) . . ?
C38 N4 C49 129.66(15) . . ?
C38 N4 Si5 90.66(11) . . ?
C49 N4 Si5 135.67(12) . . ?
C2 C1 Si2 123.63(13) . . ?
C2 C1 Si1 105.36(12) . . ?
Si2 C1 Si1 130.86(9) . . ?
C1 C2 C3 117.71(15) . . ?
C1 C2 C5 123.29(16) . . ?
C3 C2 C5 119.00(15) . . ?
C4 C3 C2 117.62(14) . . ?
C4 C3 C11 124.10(16) . . ?
C2 C3 C11 118.28(15) . . ?
C3 C4 Si3 124.94(12) . . ?
C3 C4 Si1 105.38(12) . . ?
Si3 C4 Si1 129.37(9) . . ?
C6 C5 C10 118.42(18) . . ?
C6 C5 C2 121.06(18) . . ?
C10 C5 C2 120.51(17) . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 121.1(2) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C16 118.50(16) . . ?
C12 C11 C3 120.43(16) . . ?
C16 C11 C3 121.07(16) . . ?
C11 C12 C13 120.64(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.59(19) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.43(19) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 106.34(15) . . ?
N1 C23 C24 126.55(15) . . ?
N2 C23 C24 127.12(16) . . ?
N1 C23 Si4 53.32(9) . . ?
N2 C23 Si4 53.07(9) . . ?
C24 C23 Si4 177.61(13) . . ?
C29 C24 C25 120.49(17) . . ?
C29 C24 C23 119.44(16) . . ?
C25 C24 C23 120.06(16) . . ?
C24 C25 C26 119.62(18) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.97(19) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.29(18) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.02(18) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 119.60(18) . . ?
C24 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
N1 C30 C31B 111.8(5) . . ?
N1 C30 C32 108.15(16) . . ?
N1 C30 C33B 107.9(6) . . ?
C31B C30 C33B 110.7(8) . . ?
N1 C30 C33 112.79(16) . . ?
C32 C30 C33 111.95(18) . . ?
N1 C30 C31 104.81(15) . . ?
C32 C30 C31 110.73(19) . . ?
C33 C30 C31 108.20(18) . . ?
N1 C30 C32B 114.9(5) . . ?
C31B C30 C32B 105.4(7) . . ?
C33B C30 C32B 106.0(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N2 C34 C37 112.47(15) . . ?
N2 C34 C36 109.56(18) . . ?
C37 C34 C36 110.69(18) . . ?
N2 C34 C35 105.15(15) . . ?
C37 C34 C35 109.49(19) . . ?
C36 C34 C35 109.31(18) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 N4 106.57(14) . . ?
N3 C38 C39 127.08(16) . . ?
N4 C38 C39 126.35(16) . . ?
N3 C38 Si5 53.35(8) . . ?
N4 C38 Si5 53.51(9) . . ?
C39 C38 Si5 175.00(12) . . ?
C40 C39 C44 120.07(16) . . ?
C40 C39 C38 120.33(16) . . ?
C44 C39 C38 119.59(16) . . ?
C41 C40 C39 119.66(18) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 120.19(19) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 120.38(18) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.88(19) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 119.83(18) . . ?
C43 C44 H44 120.1 . . ?
C39 C44 H44 120.1 . . ?
N3 C45 C46 105.81(14) . . ?
N3 C45 C48 112.32(14) . . ?
C46 C45 C48 110.24(17) . . ?
N3 C45 C47 109.18(15) . . ?
C46 C45 C47 108.84(16) . . ?
C48 C45 C47 110.30(15) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 C50 105.81(14) . . ?
N4 C49 C51 112.99(16) . . ?
C50 C49 C51 109.17(17) . . ?
N4 C49 C52 108.75(15) . . ?
C50 C49 C52 109.63(17) . . ?
C51 C49 C52 110.37(16) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 O1 C55 112.07(18) . . ?
O1 C53 C54 108.3(2) . . ?
O1 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O1 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 C55 C56 107.2(2) . . ?
O1 C55 H55A 110.3 . . ?
C56 C55 H55A 110.3 . . ?
O1 C55 H55B 110.3 . . ?
C56 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 O2 C57 112.3(7) . . ?
O2 C57 C58 106.8(7) . . ?
O2 C57 H57A 110.4 . . ?
C58 C57 H57A 110.4 . . ?
O2 C57 H57B 110.4 . . ?
C58 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O2 C59 C60 107.4(6) . . ?
O2 C59 H59A 110.2 . . ?
C60 C59 H59A 110.2 . . ?
O2 C59 H59B 110.2 . . ?
C60 C59 H59B 110.2 . . ?
H59A C59 H59B 108.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

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
N2 Si4 N1 C23 -1.91(10) . . . . ?
S1 Si4 N1 C23 109.34(10) . . . . ?
Si1 Si4 N1 C23 -117.01(10) . . . . ?
N2 Si4 N1 C30 -178.4(2) . . . . ?
S1 Si4 N1 C30 -67.2(2) . . . . ?
C23 Si4 N1 C30 -176.5(3) . . . . ?
Si1 Si4 N1 C30 66.47(19) . . . . ?
N1 Si4 N2 C23 1.90(10) . . . . ?
S1 Si4 N2 C23 -110.61(10) . . . . ?
Si1 Si4 N2 C23 107.25(10) . . . . ?
N1 Si4 N2 C34 162.8(2) . . . . ?
S1 Si4 N2 C34 50.3(2) . . . . ?
C23 Si4 N2 C34 160.9(2) . . . . ?
Si1 Si4 N2 C34 -91.86(19) . . . . ?
N4 Si5 N3 C38 4.29(10) . . . . ?
S2 Si5 N3 C38 -108.16(9) . . . . ?
Si1 Si5 N3 C38 106.64(10) . . . . ?
N4 Si5 N3 C45 166.44(18) . . . . ?
S2 Si5 N3 C45 53.99(18) . . . . ?
C38 Si5 N3 C45 162.1(2) . . . . ?
Si1 Si5 N3 C45 -91.22(16) . . . . ?
N3 Si5 N4 C38 -4.26(10) . . . . ?
S2 Si5 N4 C38 104.80(10) . . . . ?
Si1 Si5 N4 C38 -120.46(9) . . . . ?
N3 Si5 N4 C49 -161.99(18) . . . . ?
S2 Si5 N4 C49 -52.93(18) . . . . ?
C38 Si5 N4 C49 -157.7(2) . . . . ?
Si1 Si5 N4 C49 81.81(17) . . . . ?
C17 Si2 C1 C2 159.81(15) . . . . ?
C19 Si2 C1 C2 -80.13(17) . . . . ?
C18 Si2 C1 C2 42.59(18) . . . . ?
C17 Si2 C1 Si1 -14.98(15) . . . . ?
C19 Si2 C1 Si1 105.07(14) . . . . ?
C18 Si2 C1 Si1 -132.20(13) . . . . ?
C4 Si1 C1 C2 -1.63(13) . . . . ?
Si4 Si1 C1 C2 116.81(11) . . . . ?
Si5 Si1 C1 C2 -112.05(11) . . . . ?
C4 Si1 C1 Si2 173.88(12) . . . . ?
Si4 Si1 C1 Si2 -67.68(12) . . . . ?
Si5 Si1 C1 Si2 63.46(13) . . . . ?
Si2 C1 C2 C3 -173.56(12) . . . . ?
Si1 C1 C2 C3 2.36(18) . . . . ?
Si2 C1 C2 C5 6.6(2) . . . . ?
Si1 C1 C2 C5 -177.50(14) . . . . ?
C1 C2 C3 C4 -2.2(2) . . . . ?
C5 C2 C3 C4 177.64(16) . . . . ?
C1 C2 C3 C11 177.11(15) . . . . ?
C5 C2 C3 C11 -3.0(2) . . . . ?
C2 C3 C4 Si3 -173.50(12) . . . . ?
C11 C3 C4 Si3 7.2(2) . . . . ?
C2 C3 C4 Si1 0.70(18) . . . . ?
C11 C3 C4 Si1 -178.60(13) . . . . ?
C20 Si3 C4 C3 155.66(15) . . . . ?
C21 Si3 C4 C3 -85.59(16) . . . . ?
C22 Si3 C4 C3 38.01(18) . . . . ?
C20 Si3 C4 Si1 -17.09(14) . . . . ?
C21 Si3 C4 Si1 101.66(13) . . . . ?
C22 Si3 C4 Si1 -134.74(12) . . . . ?
C1 Si1 C4 C3 0.52(12) . . . . ?
Si4 Si1 C4 C3 -108.24(11) . . . . ?
Si5 Si1 C4 C3 117.98(10) . . . . ?
C1 Si1 C4 Si3 174.36(11) . . . . ?
Si4 Si1 C4 Si3 65.60(12) . . . . ?
Si5 Si1 C4 Si3 -68.18(11) . . . . ?
C1 C2 C5 C6 -111.3(2) . . . . ?
C3 C2 C5 C6 68.9(2) . . . . ?
C1 C2 C5 C10 67.7(3) . . . . ?
C3 C2 C5 C10 -112.1(2) . . . . ?
C10 C5 C6 C7 -1.7(3) . . . . ?
C2 C5 C6 C7 177.3(2) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C6 C5 C10 C9 1.2(3) . . . . ?
C2 C5 C10 C9 -177.8(2) . . . . ?
C8 C9 C10 C5 -0.2(4) . . . . ?
C4 C3 C11 C12 61.8(3) . . . . ?
C2 C3 C11 C12 -117.5(2) . . . . ?
C4 C3 C11 C16 -118.8(2) . . . . ?
C2 C3 C11 C16 61.9(2) . . . . ?
C16 C11 C12 C13 1.0(3) . . . . ?
C3 C11 C12 C13 -179.6(2) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C12 C11 C16 C15 -1.0(3) . . . . ?
C3 C11 C16 C15 179.6(2) . . . . ?
C30 N1 C23 N2 179.47(17) . . . . ?
Si4 N1 C23 N2 2.58(14) . . . . ?
C30 N1 C23 C24 -0.1(3) . . . . ?
Si4 N1 C23 C24 -177.02(16) . . . . ?
C30 N1 C23 Si4 176.9(2) . . . . ?
C34 N2 C23 N1 -165.21(18) . . . . ?
Si4 N2 C23 N1 -2.59(14) . . . . ?
C34 N2 C23 C24 14.4(3) . . . . ?
Si4 N2 C23 C24 177.01(16) . . . . ?
C34 N2 C23 Si4 -162.6(2) . . . . ?
N1 C23 C24 C29 93.2(2) . . . . ?
N2 C23 C24 C29 -86.3(2) . . . . ?
N1 C23 C24 C25 -85.7(2) . . . . ?
N2 C23 C24 C25 94.8(2) . . . . ?
C29 C24 C25 C26 -0.1(3) . . . . ?
C23 C24 C25 C26 178.72(18) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C25 C24 C29 C28 -0.7(3) . . . . ?
C23 C24 C29 C28 -179.61(17) . . . . ?
C27 C28 C29 C24 0.6(3) . . . . ?
C23 N1 C30 C31B 159.2(5) . . . . ?
Si4 N1 C30 C31B -25.4(6) . . . . ?
C23 N1 C30 C32 83.2(2) . . . . ?
Si4 N1 C30 C32 -101.4(2) . . . . ?
C23 N1 C30 C33B -78.8(7) . . . . ?
Si4 N1 C30 C33B 96.5(7) . . . . ?
C23 N1 C30 C33 -41.2(3) . . . . ?
Si4 N1 C30 C33 134.23(19) . . . . ?
C23 N1 C30 C31 -158.6(2) . . . . ?
Si4 N1 C30 C31 16.8(3) . . . . ?
C23 N1 C30 C32B 39.2(6) . . . . ?
Si4 N1 C30 C32B -145.4(6) . . . . ?
C23 N2 C34 C37 -50.1(3) . . . . ?
Si4 N2 C34 C37 155.21(16) . . . . ?
C23 N2 C34 C36 73.5(3) . . . . ?
Si4 N2 C34 C36 -81.2(2) . . . . ?
C23 N2 C34 C35 -169.2(2) . . . . ?
Si4 N2 C34 C35 36.1(3) . . . . ?
C45 N3 C38 N4 -169.61(16) . . . . ?
Si5 N3 C38 N4 -5.83(13) . . . . ?
C45 N3 C38 C39 10.0(3) . . . . ?
Si5 N3 C38 C39 173.77(16) . . . . ?
C45 N3 C38 Si5 -163.8(2) . . . . ?
C49 N4 C38 N3 165.70(16) . . . . ?
Si5 N4 C38 N3 5.82(13) . . . . ?
C49 N4 C38 C39 -13.9(3) . . . . ?
Si5 N4 C38 C39 -173.79(15) . . . . ?
C49 N4 C38 Si5 159.9(2) . . . . ?
N3 C38 C39 C40 -85.6(2) . . . . ?
N4 C38 C39 C40 93.9(2) . . . . ?
N3 C38 C39 C44 94.6(2) . . . . ?
N4 C38 C39 C44 -85.9(2) . . . . ?
C44 C39 C40 C41 -0.1(3) . . . . ?
C38 C39 C40 C41 -179.90(19) . . . . ?
C39 C40 C41 C42 -0.2(3) . . . . ?
C40 C41 C42 C43 0.2(4) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C42 C43 C44 C39 -0.4(3) . . . . ?
C40 C39 C44 C43 0.4(3) . . . . ?
C38 C39 C44 C43 -179.83(18) . . . . ?
C38 N3 C45 C46 -170.71(17) . . . . ?
Si5 N3 C45 C46 33.0(2) . . . . ?
C38 N3 C45 C48 -50.4(2) . . . . ?
Si5 N3 C45 C48 153.32(15) . . . . ?
C38 N3 C45 C47 72.3(2) . . . . ?
Si5 N3 C45 C47 -84.0(2) . . . . ?
C38 N4 C49 C50 173.27(18) . . . . ?
Si5 N4 C49 C50 -36.2(2) . . . . ?
C38 N4 C49 C51 53.9(2) . . . . ?
Si5 N4 C49 C51 -155.61(15) . . . . ?
C38 N4 C49 C52 -69.0(2) . . . . ?
Si5 N4 C49 C52 81.5(2) . . . . ?
C55 O1 C53 C54 170.8(2) . . . . ?
C53 O1 C55 C56 175.8(2) . . . . ?
C59 O2 C57 C58 172.9(8) . . . . ?
C57 O2 C59 C60 178.3(7) . . . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_lch0705
_database_code_depnum_ccdc_archive 'CCDC 2345914'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'SiC4(C6H5)2(Si(CH3)3)2(SiC15H23N2)2 *1.5O(C2H5)2'
_chemical_formula_sum            'C58 H89 N4 O1.50 Si5'
_chemical_formula_weight         1006.78

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'

_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                   13.1877(4)
_cell_length_b                   15.3176(5)
_cell_length_c                   16.4228(5)
_cell_angle_alpha                112.2626(12)
_cell_angle_beta                 90.2282(11)
_cell_angle_gamma                95.8902(11)
_cell_volume                     3050.65(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      29.91

_exptl_crystal_description       plate
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             1094
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9573
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            178979
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.341
_diffrn_reflns_theta_max         30.032
_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             17852
_reflns_number_gt                15467
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²+2.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17852
_refine_ls_number_parameters     709
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.101
_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 0.33518(3) 0.28886(3) 0.21347(2) 0.01317(7) Uani 1 1 d . . . . .
Si2 Si 0.30196(3) 0.35557(3) 0.04172(2) 0.01546(8) Uani 1 1 d . . . . .
Si3 Si 0.21191(3) 0.24529(3) 0.37772(3) 0.01610(8) Uani 1 1 d . . . . .
Si4 Si 0.41046(3) 0.14464(3) 0.12306(3) 0.01579(8) Uani 1 1 d . . . . .
Si5 Si 0.46949(3) 0.40310(3) 0.31375(3) 0.01769(8) Uani 1 1 d . . . . .
N1 N 0.30353(9) 0.04675(8) 0.09834(8) 0.0181(2) Uani 1 1 d . . . . .
N2 N 0.42553(9) 0.07425(8) 0.19418(8) 0.0165(2) Uani 1 1 d . . . . .
N3 N 0.54974(9) 0.46024(8) 0.24886(8) 0.0164(2) Uani 1 1 d . . . . .
N4 N 0.43318(10) 0.52391(9) 0.33378(8) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.25819(10) 0.32637(10) 0.13738(9) 0.0149(2) Uani 1 1 d . . . . .
C2 C 0.16084(10) 0.33086(10) 0.16679(9) 0.0150(2) Uani 1 1 d . . . . .
C3 C 0.14076(10) 0.30603(9) 0.24421(9) 0.0147(2) Uani 1 1 d . . . . .
C4 C 0.22079(10) 0.28068(10) 0.28071(9) 0.0148(2) Uani 1 1 d . . . . .
C5 C 0.07502(11) 0.35758(11) 0.12408(10) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.06271(14) 0.45230(13) 0.14345(11) 0.0285(3) Uani 1 1 d . . . . .
H6 H 0.107471 0.500849 0.185985 0.034 Uiso 1 1 calc R U . . .
C7 C -0.01524(15) 0.47663(15) 0.10066(12) 0.0352(4) Uani 1 1 d . . . . .
H7 H -0.023492 0.541520 0.114560 0.042 Uiso 1 1 calc R U . . .
C8 C -0.08029(13) 0.40627(16) 0.03814(13) 0.0348(4) Uani 1 1 d . . . . .
H8 H -0.132299 0.422815 0.008272 0.042 Uiso 1 1 calc R U . . .
C9 C -0.06940(13) 0.31197(16) 0.01931(14) 0.0373(4) Uani 1 1 d . . . . .
H9 H -0.114260 0.263635 -0.023338 0.045 Uiso 1 1 calc R U . . .
C10 C 0.00703(12) 0.28752(13) 0.06257(13) 0.0306(4) Uani 1 1 d . . . . .
H10 H 0.013047 0.222493 0.050143 0.037 Uiso 1 1 calc R U . . .
C11 C 0.03601(10) 0.31113(11) 0.27970(9) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.00944(12) 0.39451(12) 0.34333(11) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.057529 0.449688 0.363088 0.031 Uiso 1 1 calc R U . . .
C13 C -0.08678(13) 0.39843(13) 0.37865(12) 0.0313(4) Uani 1 1 d . . . . .
H13 H -0.103385 0.455870 0.422588 0.038 Uiso 1 1 calc R U . . .
C14 C -0.15795(12) 0.31923(14) 0.35004(12) 0.0300(4) Uani 1 1 d . . . . .
H14 H -0.223188 0.321617 0.374622 0.036 Uiso 1 1 calc R U . . .
C15 C -0.13346(13) 0.23657(15) 0.28541(14) 0.0374(4) Uani 1 1 d . . . . .
H15 H -0.182495 0.182109 0.264494 0.045 Uiso 1 1 calc R U . . .
C16 C -0.03693(12) 0.23271(13) 0.25067(12) 0.0315(4) Uani 1 1 d . . . . .
H16 H -0.020892 0.175309 0.206315 0.038 Uiso 1 1 calc R U . . .
C17 C 0.41732(13) 0.29565(13) -0.00308(11) 0.0279(3) Uani 1 1 d . . . . .
H17A H 0.467853 0.308537 0.045137 0.042 Uiso 1 1 calc R U . . .
H17B H 0.446659 0.319909 -0.046159 0.042 Uiso 1 1 calc R U . . .
H17C H 0.398024 0.227026 -0.031733 0.042 Uiso 1 1 calc R U . . .
C18 C 0.34015(16) 0.48621(12) 0.08218(11) 0.0323(4) Uani 1 1 d . . . . .
H18A H 0.278908 0.519455 0.092530 0.048 Uiso 1 1 calc R U . . .
H18B H 0.380146 0.500981 0.037944 0.048 Uiso 1 1 calc R U . . .
H18C H 0.381441 0.506792 0.137319 0.048 Uiso 1 1 calc R U . . .
C19 C 0.20689(13) 0.31971(14) -0.05321(11) 0.0295(4) Uani 1 1 d . . . . .
H19A H 0.179785 0.253014 -0.069446 0.044 Uiso 1 1 calc R U . . .
H19B H 0.240171 0.327760 -0.103551 0.044 Uiso 1 1 calc R U . . .
H19C H 0.150909 0.359560 -0.036370 0.044 Uiso 1 1 calc R U . . .
C20 C 0.33989(12) 0.21551(13) 0.39807(11) 0.0261(3) Uani 1 1 d . . . . .
H20A H 0.361427 0.167389 0.344062 0.039 Uiso 1 1 calc R U . . .
H20B H 0.336931 0.190682 0.445034 0.039 Uiso 1 1 calc R U . . .
H20C H 0.388970 0.272730 0.415885 0.039 Uiso 1 1 calc R U . . .
C21 C 0.17416(13) 0.33965(12) 0.48121(10) 0.0260(3) Uani 1 1 d . . . . .
H21A H 0.224992 0.395564 0.498110 0.039 Uiso 1 1 calc R U . . .
H21B H 0.170485 0.315423 0.528574 0.039 Uiso 1 1 calc R U . . .
H21C H 0.107293 0.357275 0.471027 0.039 Uiso 1 1 calc R U . . .
C22 C 0.11762(14) 0.13762(13) 0.35675(12) 0.0309(4) Uani 1 1 d . . . . .
H22A H 0.048106 0.155263 0.358102 0.046 Uiso 1 1 calc R U . . .
H22B H 0.127601 0.112219 0.402363 0.046 Uiso 1 1 calc R U . . .
H22C H 0.127972 0.089206 0.298840 0.046 Uiso 1 1 calc R U . . .
C23 C 0.34709(10) 0.00974(10) 0.14954(9) 0.0169(3) Uani 1 1 d . . . . .
C24 C 0.31791(11) -0.08463(10) 0.15444(10) 0.0188(3) Uani 1 1 d . . . . .
C25 C 0.35114(11) -0.16713(10) 0.09299(10) 0.0211(3) Uani 1 1 d . . . . .
H25 H 0.392453 -0.163720 0.046805 0.025 Uiso 1 1 calc R U . . .
C26 C 0.32351(12) -0.25407(11) 0.09976(11) 0.0242(3) Uani 1 1 d . . . . .
H26 H 0.346389 -0.310060 0.058307 0.029 Uiso 1 1 calc R U . . .
C27 C 0.26262(13) -0.25944(11) 0.16683(11) 0.0258(3) Uani 1 1 d . . . . .
H27 H 0.243580 -0.319160 0.170828 0.031 Uiso 1 1 calc R U . . .
C28 C 0.22942(13) -0.17786(12) 0.22812(11) 0.0266(3) Uani 1 1 d . . . . .
H28 H 0.187654 -0.181619 0.273941 0.032 Uiso 1 1 calc R U . . .
C29 C 0.25766(12) -0.09079(11) 0.22200(11) 0.0238(3) Uani 1 1 d . . . . .
H29 H 0.235696 -0.034840 0.264302 0.029 Uiso 1 1 calc R U . . .
C30 C 0.20948(11) 0.01228(11) 0.04098(10) 0.0202(3) Uani 1 1 d . . . . .
C31 C 0.20125(12) 0.08224(11) -0.00391(11) 0.0255(3) Uani 1 1 d . . . . .
H31A H 0.262144 0.084268 -0.037429 0.038 Uiso 1 1 calc R U . . .
H31B H 0.195811 0.145584 0.040795 0.038 Uiso 1 1 calc R U . . .
H31C H 0.140489 0.061841 -0.043926 0.038 Uiso 1 1 calc R U . . .
C32 C 0.11745(13) 0.01276(17) 0.09725(13) 0.0384(5) Uani 1 1 d . . . . .
H32A H 0.054676 -0.005300 0.059784 0.058 Uiso 1 1 calc R U . . .
H32B H 0.115930 0.076537 0.142454 0.058 Uiso 1 1 calc R U . . .
H32C H 0.122691 -0.032630 0.125619 0.058 Uiso 1 1 calc R U . . .
C33 C 0.21454(15) -0.08669(11) -0.02985(11) 0.0299(4) Uani 1 1 d . . . . .
H33A H 0.210568 -0.133596 -0.002387 0.045 Uiso 1 1 calc R U . . .
H33B H 0.278996 -0.087875 -0.059545 0.045 Uiso 1 1 calc R U . . .
H33C H 0.157298 -0.101995 -0.072995 0.045 Uiso 1 1 calc R U . . .
C34 C 0.51820(11) 0.05721(10) 0.23539(10) 0.0192(3) Uani 1 1 d . . . . .
C35 C 0.58190(12) 0.15370(11) 0.27636(12) 0.0261(3) Uani 1 1 d . . . . .
H35A H 0.541459 0.198975 0.318557 0.039 Uiso 1 1 calc R U . . .
H35B H 0.602072 0.176650 0.229966 0.039 Uiso 1 1 calc R U . . .
H35C H 0.643077 0.147408 0.306870 0.039 Uiso 1 1 calc R U . . .
C36 C 0.57906(12) -0.01117(12) 0.16463(11) 0.0263(3) Uani 1 1 d . . . . .
H36A H 0.589833 0.011263 0.116481 0.040 Uiso 1 1 calc R U . . .
H36B H 0.541015 -0.074672 0.141736 0.040 Uiso 1 1 calc R U . . .
H36C H 0.645241 -0.013827 0.190437 0.040 Uiso 1 1 calc R U . . .
C37 C 0.49354(12) 0.01819(12) 0.30705(11) 0.0259(3) Uani 1 1 d . . . . .
H37A H 0.557123 0.015120 0.336438 0.039 Uiso 1 1 calc R U . . .
H37B H 0.456568 -0.045581 0.280280 0.039 Uiso 1 1 calc R U . . .
H37C H 0.451130 0.060071 0.350311 0.039 Uiso 1 1 calc R U . . .
C38 C 0.51185(10) 0.54344(10) 0.28999(9) 0.0169(3) Uani 1 1 d . . . . .
C39 C 0.55644(11) 0.63955(10) 0.29588(9) 0.0179(3) Uani 1 1 d . . . . .
C40 C 0.63066(12) 0.69069(11) 0.36168(10) 0.0225(3) Uani 1 1 d . . . . .
H40 H 0.651405 0.664832 0.402475 0.027 Uiso 1 1 calc R U . . .
C41 C 0.67466(14) 0.77976(12) 0.36794(11) 0.0280(3) Uani 1 1 d . . . . .
H41 H 0.726260 0.814044 0.412308 0.034 Uiso 1 1 calc R U . . .
C42 C 0.64328(15) 0.81844(12) 0.30952(12) 0.0310(4) Uani 1 1 d . . . . .
H42 H 0.673417 0.879097 0.313606 0.037 Uiso 1 1 calc R U . . .
C43 C 0.56807(16) 0.76845(12) 0.24541(12) 0.0328(4) Uani 1 1 d . . . . .
H43 H 0.545499 0.795563 0.206190 0.039 Uiso 1 1 calc R U . . .
C44 C 0.52513(13) 0.67901(11) 0.23770(11) 0.0261(3) Uani 1 1 d . . . . .
H44 H 0.474290 0.644653 0.192644 0.031 Uiso 1 1 calc R U . . .
C45 C 0.64822(11) 0.44341(10) 0.20538(10) 0.0187(3) Uani 1 1 d . . . . .
C46 C 0.65390(12) 0.33651(11) 0.17267(11) 0.0230(3) Uani 1 1 d . . . . .
H46A H 0.715789 0.320935 0.139806 0.034 Uiso 1 1 calc R U . . .
H46B H 0.593811 0.302737 0.134095 0.034 Uiso 1 1 calc R U . . .
H46C H 0.655724 0.317287 0.223140 0.034 Uiso 1 1 calc R U . . .
C47 C 0.74019(12) 0.49369(12) 0.26891(13) 0.0312(4) Uani 1 1 d . . . . .
H47A H 0.732425 0.481258 0.322991 0.047 Uiso 1 1 calc R U . . .
H47B H 0.744293 0.562192 0.283260 0.047 Uiso 1 1 calc R U . . .
H47C H 0.802735 0.469814 0.241166 0.047 Uiso 1 1 calc R U . . .
C48 C 0.64980(13) 0.47477(12) 0.12728(11) 0.0280(3) Uani 1 1 d . . . . .
H48A H 0.711158 0.456393 0.094424 0.042 Uiso 1 1 calc R U . . .
H48B H 0.650194 0.543872 0.148922 0.042 Uiso 1 1 calc R U . . .
H48C H 0.589042 0.444146 0.088475 0.042 Uiso 1 1 calc R U . . .
C49 C 0.35858(12) 0.58533(11) 0.38628(10) 0.0234(3) Uani 1 1 d . . . . .
C50 C 0.29816(18) 0.52670(15) 0.43111(17) 0.0536(7) Uani 1 1 d . . . . .
H50A H 0.343319 0.516544 0.473465 0.080 Uiso 1 1 calc R U . . .
H50B H 0.270481 0.465228 0.386574 0.080 Uiso 1 1 calc R U . . .
H50C H 0.241991 0.560793 0.462002 0.080 Uiso 1 1 calc R U . . .
C51 C 0.2889(2) 0.6066(3) 0.32523(15) 0.0736(10) Uani 1 1 d . . . . .
H51A H 0.232778 0.638922 0.358152 0.110 Uiso 1 1 calc R U . . .
H51B H 0.261190 0.547196 0.277873 0.110 Uiso 1 1 calc R U . . .
H51C H 0.327304 0.647693 0.299860 0.110 Uiso 1 1 calc R U . . .
C52 C 0.40789(14) 0.67456(13) 0.45873(13) 0.0389(5) Uani 1 1 d . . . . .
H52A H 0.355108 0.708198 0.495833 0.058 Uiso 1 1 calc R U . . .
H52B H 0.444788 0.715673 0.432636 0.058 Uiso 1 1 calc R U . . .
H52C H 0.455727 0.657633 0.494682 0.058 Uiso 1 1 calc R U . . .
O1A O 0.0018(2) 0.7947(2) 0.3420(2) 0.0461(7) Uani 0.5 1 d D . P A 1
C53A C -0.0486(4) 0.7876(3) 0.2666(3) 0.0530(11) Uani 0.5 1 d D . P A 1
H53A H -0.117835 0.754108 0.262836 0.064 Uiso 0.5 1 calc R U P A 1
H53B H -0.011801 0.749423 0.215039 0.064 Uiso 0.5 1 calc R U P A 1
C54A C -0.0571(5) 0.8818(4) 0.2635(5) 0.081(2) Uani 0.5 1 d D . P A 1
H54A H 0.009943 0.919508 0.277535 0.122 Uiso 0.5 1 calc R U P A 1
H54B H -0.105553 0.914568 0.306485 0.122 Uiso 0.5 1 calc R U P A 1
H54C H -0.081250 0.873845 0.204282 0.122 Uiso 0.5 1 calc R U P A 1
C55A C 0.0121(4) 0.7011(5) 0.3449(4) 0.0399(11) Uani 0.5 1 d D . P A 1
H55A H 0.056053 0.665123 0.298046 0.048 Uiso 0.5 1 calc R U P A 1
H55B H -0.055519 0.663567 0.337272 0.048 Uiso 0.5 1 calc R U P A 1
C56A C 0.0613(5) 0.7226(5) 0.4368(4) 0.0541(15) Uani 0.5 1 d D . P A 1
H56A H 0.131661 0.751939 0.440175 0.081 Uiso 0.5 1 calc R U P A 1
H56B H 0.061454 0.663353 0.446602 0.081 Uiso 0.5 1 calc R U P A 1
H56C H 0.022194 0.766139 0.481939 0.081 Uiso 0.5 1 calc R U P A 1
O1B O 0.1198(3) 0.8146(3) 0.4107(2) 0.0638(10) Uani 0.5 1 d D . P B 2
C53B C 0.0370(7) 0.7476(7) 0.4100(8) 0.111(4) Uani 0.5 1 d D . P B 2
H53C H -0.014856 0.780623 0.450168 0.133 Uiso 0.5 1 calc R U P B 2
H53D H 0.061448 0.700961 0.431591 0.133 Uiso 0.5 1 calc R U P B 2
C54B C -0.0091(10) 0.6985(10) 0.3222(9) 0.171(8) Uani 0.5 1 d D . P B 2
H54D H -0.032409 0.744732 0.300418 0.256 Uiso 0.5 1 calc R U P B 2
H54E H -0.067431 0.654107 0.323787 0.256 Uiso 0.5 1 calc R U P B 2
H54F H 0.041264 0.663332 0.283005 0.256 Uiso 0.5 1 calc R U P B 2
C55B C 0.1679(7) 0.8747(5) 0.4963(4) 0.096(2) Uani 0.5 1 d D . P B 2
H55C H 0.184007 0.833862 0.527960 0.116 Uiso 0.5 1 calc R U P B 2
H55D H 0.118445 0.917027 0.530899 0.116 Uiso 0.5 1 calc R U P B 2
C56B C 0.2619(11) 0.9333(10) 0.4924(9) 0.165(8) Uani 0.5 1 d D . P B 2
H56D H 0.297950 0.959851 0.550402 0.248 Uiso 0.5 1 calc R U P B 2
H56E H 0.244582 0.985102 0.475644 0.248 Uiso 0.5 1 calc R U P B 2
H56F H 0.305889 0.894061 0.448767 0.248 Uiso 0.5 1 calc R U P B 2
O1C O 0.2008(4) 0.9932(3) 0.5794(4) 0.0987(16) Uani 0.5 1 d D . P C 3
C53C C 0.2225(6) 0.9662(5) 0.4897(6) 0.086(2) Uani 0.5 1 d D . P C 3
H53E H 0.217705 1.020768 0.471989 0.104 Uiso 0.5 1 calc R U P C 3
H53F H 0.170783 0.914069 0.453647 0.104 Uiso 0.5 1 calc R U P C 3
C54C C 0.3266(8) 0.9343(6) 0.4716(5) 0.107(3) Uani 0.5 1 d D . P C 3
H54G H 0.378416 0.988089 0.501182 0.161 Uiso 0.5 1 calc R U P C 3
H54H H 0.335822 0.909823 0.407954 0.161 Uiso 0.5 1 calc R U P C 3
H54I H 0.333732 0.884047 0.493739 0.161 Uiso 0.5 1 calc R U P C 3
C55C C 0.1025(7) 1.0270(8) 0.6021(10) 0.179(6) Uani 0.5 1 d D . P C 3
H55E H 0.048104 0.976048 0.568852 0.215 Uiso 0.5 1 calc R U P C 3
H55F H 0.097024 1.081576 0.584572 0.215 Uiso 0.5 1 calc R U P C 3
C56C C 0.0866(9) 1.0573(9) 0.7001(10) 0.209(8) Uani 0.5 1 d D . P C 3
H56G H 0.013338 1.053208 0.709999 0.313 Uiso 0.5 1 calc R U P C 3
H56H H 0.117481 1.122896 0.730970 0.313 Uiso 0.5 1 calc R U P C 3
H56I H 0.118723 1.015433 0.722489 0.313 Uiso 0.5 1 calc R U P C 3


_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 C1 1.8911(14) . ?
Si1 C4 1.8948(14) . ?
Si1 Si4 2.4591(5) . ?
Si1 Si5 2.4634(5) . ?
Si2 C17 1.8660(16) . ?
Si2 C18 1.8662(17) . ?
Si2 C1 1.8676(14) . ?
Si2 C19 1.8704(16) . ?
Si3 C20 1.8541(16) . ?
Si3 C4 1.8678(14) . ?
Si3 C21 1.8759(16) . ?
Si3 C22 1.8789(17) . ?
Si4 N1 1.8713(13) . ?
Si4 N2 1.8875(13) . ?
Si4 C23 2.3424(15) . ?
Si5 N4 1.8664(14) . ?
Si5 N3 1.8834(12) . ?
Si5 C38 2.3401(15) . ?
N1 C23 1.3352(19) . ?
N1 C30 1.4778(18) . ?
N2 C23 1.3488(18) . ?
N2 C34 1.4874(18) . ?
N3 C38 1.3458(18) . ?
N3 C45 1.4831(18) . ?
N4 C38 1.3373(18) . ?
N4 C49 1.4761(19) . ?
C1 C2 1.3726(18) . ?
C2 C3 1.4763(19) . ?
C2 C5 1.4990(19) . ?
C3 C4 1.3709(18) . ?
C3 C11 1.4995(18) . ?
C5 C6 1.390(2) . ?
C5 C10 1.396(2) . ?
C6 C7 1.400(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.386(2) . ?
C11 C12 1.389(2) . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.489(2) . ?
C24 C29 1.394(2) . ?
C24 C25 1.399(2) . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.525(2) . ?
C30 C32 1.527(2) . ?
C30 C33 1.530(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.526(2) . ?
C34 C37 1.531(2) . ?
C34 C36 1.533(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.495(2) . ?
C39 C40 1.390(2) . ?
C39 C44 1.391(2) . ?
C40 C41 1.393(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.528(2) . ?
C45 C48 1.530(2) . ?
C45 C47 1.530(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.503(3) . ?
C49 C52 1.512(2) . ?
C49 C50 1.530(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1A C53A 1.366(6) . ?
O1A C55A 1.473(7) . ?
C53A C54A 1.479(8) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A C56A 1.542(8) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
O1B C53B 1.416(9) . ?
O1B C55B 1.456(7) . ?
C53B C54B 1.445(13) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B C56B 1.470(12) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
O1C C53C 1.411(10) . ?
O1C C55C 1.444(10) . ?
C53C C54C 1.498(12) . ?
C53C H53E 0.9900 . ?
C53C H53F 0.9900 . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C C56C 1.519(14) . ?
C55C H55E 0.9900 . ?
C55C H55F 0.9900 . ?
C56C H56G 0.9800 . ?
C56C H56H 0.9800 . ?
C56C H56I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C4 92.35(6) . . ?
C1 Si1 Si4 107.96(4) . . ?
C4 Si1 Si4 120.28(5) . . ?
C1 Si1 Si5 119.41(5) . . ?
C4 Si1 Si5 107.86(4) . . ?
Si4 Si1 Si5 108.906(19) . . ?
C17 Si2 C18 107.34(9) . . ?
C17 Si2 C1 110.10(7) . . ?
C18 Si2 C1 108.06(7) . . ?
C17 Si2 C19 106.27(8) . . ?
C18 Si2 C19 109.30(9) . . ?
C1 Si2 C19 115.48(7) . . ?
C20 Si3 C4 106.85(7) . . ?
C20 Si3 C21 108.52(8) . . ?
C4 Si3 C21 114.50(7) . . ?
C20 Si3 C22 108.08(9) . . ?
C4 Si3 C22 112.35(7) . . ?
C21 Si3 C22 106.35(8) . . ?
N1 Si4 N2 69.43(5) . . ?
N1 Si4 C23 34.72(5) . . ?
N2 Si4 C23 35.15(5) . . ?
N1 Si4 Si1 104.58(4) . . ?
N2 Si4 Si1 107.13(4) . . ?
C23 Si4 Si1 113.59(4) . . ?
N4 Si5 N3 69.36(5) . . ?
N4 Si5 C38 34.82(5) . . ?
N3 Si5 C38 35.10(5) . . ?
N4 Si5 Si1 106.55(4) . . ?
N3 Si5 Si1 108.38(4) . . ?
C38 Si5 Si1 116.08(4) . . ?
C23 N1 C30 130.22(12) . . ?
C23 N1 Si4 92.32(9) . . ?
C30 N1 Si4 137.30(10) . . ?
C23 N2 C34 127.41(12) . . ?
C23 N2 Si4 91.18(9) . . ?
C34 N2 Si4 130.98(10) . . ?
C38 N3 C45 128.30(12) . . ?
C38 N3 Si5 91.33(9) . . ?
C45 N3 Si5 134.63(9) . . ?
C38 N4 C49 130.31(13) . . ?
C38 N4 Si5 92.35(9) . . ?
C49 N4 Si5 136.85(11) . . ?
C2 C1 Si2 124.84(10) . . ?
C2 C1 Si1 106.69(10) . . ?
Si2 C1 Si1 128.46(8) . . ?
C1 C2 C3 117.10(12) . . ?
C1 C2 C5 123.86(12) . . ?
C3 C2 C5 119.03(12) . . ?
C4 C3 C2 117.34(12) . . ?
C4 C3 C11 123.46(12) . . ?
C2 C3 C11 119.19(11) . . ?
C3 C4 Si3 124.41(10) . . ?
C3 C4 Si1 106.51(10) . . ?
Si3 C4 Si1 129.08(7) . . ?
C6 C5 C10 118.70(14) . . ?
C6 C5 C2 120.81(14) . . ?
C10 C5 C2 120.48(14) . . ?
C5 C6 C7 120.43(17) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.11(17) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.84(16) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.21(18) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 120.68(17) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C16 C11 C12 117.97(14) . . ?
C16 C11 C3 121.10(13) . . ?
C12 C11 C3 120.92(13) . . ?
C11 C12 C13 120.99(16) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.28(16) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.36(15) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.20(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 121.17(16) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 105.79(12) . . ?
N1 C23 C24 127.40(13) . . ?
N2 C23 C24 126.78(13) . . ?
N1 C23 Si4 52.96(7) . . ?
N2 C23 Si4 53.67(7) . . ?
C24 C23 Si4 170.42(10) . . ?
C29 C24 C25 119.40(14) . . ?
C29 C24 C23 119.51(13) . . ?
C25 C24 C23 121.09(13) . . ?
C26 C25 C24 119.79(15) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.29(14) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.26(15) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.58(15) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C24 120.68(14) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
N1 C30 C31 106.09(12) . . ?
N1 C30 C32 109.51(13) . . ?
C31 C30 C32 109.67(14) . . ?
N1 C30 C33 111.94(13) . . ?
C31 C30 C33 108.75(13) . . ?
C32 C30 C33 110.75(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C35 105.73(11) . . ?
N2 C34 C37 112.90(12) . . ?
C35 C34 C37 109.33(13) . . ?
N2 C34 C36 109.95(12) . . ?
C35 C34 C36 109.15(13) . . ?
C37 C34 C36 109.67(12) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 N3 105.36(12) . . ?
N4 C38 C39 126.79(13) . . ?
N3 C38 C39 127.37(13) . . ?
N4 C38 Si5 52.84(7) . . ?
N3 C38 Si5 53.57(7) . . ?
C39 C38 Si5 165.03(10) . . ?
C40 C39 C44 119.40(14) . . ?
C40 C39 C38 118.88(13) . . ?
C44 C39 C38 121.72(13) . . ?
C39 C40 C41 120.15(14) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.08(15) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 119.70(15) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.61(15) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 120.04(15) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
N3 C45 C46 106.16(11) . . ?
N3 C45 C48 109.75(12) . . ?
C46 C45 C48 109.85(13) . . ?
N3 C45 C47 112.52(13) . . ?
C46 C45 C47 108.11(12) . . ?
C48 C45 C47 110.34(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 C51 108.89(14) . . ?
N4 C49 C52 113.20(13) . . ?
C51 C49 C52 112.2(2) . . ?
N4 C49 C50 105.31(14) . . ?
C51 C49 C50 110.1(2) . . ?
C52 C49 C50 106.90(15) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53A O1A C55A 112.2(4) . . ?
O1A C53A C54A 111.9(4) . . ?
O1A C53A H53A 109.2 . . ?
C54A C53A H53A 109.2 . . ?
O1A C53A H53B 109.2 . . ?
C54A C53A H53B 109.2 . . ?
H53A C53A H53B 107.9 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
O1A C55A C56A 105.1(5) . . ?
O1A C55A H55A 110.7 . . ?
C56A C55A H55A 110.7 . . ?
O1A C55A H55B 110.7 . . ?
C56A C55A H55B 110.7 . . ?
H55A C55A H55B 108.8 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C53B O1B C55B 116.7(6) . . ?
O1B C53B C54B 111.0(8) . . ?
O1B C53B H53C 109.4 . . ?
C54B C53B H53C 109.4 . . ?
O1B C53B H53D 109.4 . . ?
C54B C53B H53D 109.4 . . ?
H53C C53B H53D 108.0 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
O1B C55B C56B 114.5(7) . . ?
O1B C55B H55C 108.6 . . ?
C56B C55B H55C 108.6 . . ?
O1B C55B H55D 108.6 . . ?
C56B C55B H55D 108.6 . . ?
H55C C55B H55D 107.6 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C53C O1C C55C 115.0(8) . . ?
O1C C53C C54C 112.0(5) . . ?
O1C C53C H53E 109.2 . . ?
C54C C53C H53E 109.2 . . ?
O1C C53C H53F 109.2 . . ?
C54C C53C H53F 109.2 . . ?
H53E C53C H53F 107.9 . . ?
C53C C54C H54G 109.5 . . ?
C53C C54C H54H 109.5 . . ?
H54G C54C H54H 109.5 . . ?
C53C C54C H54I 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
O1C C55C C56C 111.7(11) . . ?
O1C C55C H55E 109.3 . . ?
C56C C55C H55E 109.3 . . ?
O1C C55C H55F 109.3 . . ?
C56C C55C H55F 109.3 . . ?
H55E C55C H55F 107.9 . . ?
C55C C56C H56G 109.5 . . ?
C55C C56C H56H 109.5 . . ?
H56G C56C H56H 109.5 . . ?
C55C C56C H56I 109.5 . . ?
H56G C56C H56I 109.5 . . ?
H56H C56C H56I 109.5 . . ?

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
N2 Si4 N1 C23 -7.38(8) . . . . ?
Si1 Si4 N1 C23 -110.53(8) . . . . ?
N2 Si4 N1 C30 177.21(15) . . . . ?
C23 Si4 N1 C30 -175.41(19) . . . . ?
Si1 Si4 N1 C30 74.07(14) . . . . ?
N1 Si4 N2 C23 7.30(8) . . . . ?
Si1 Si4 N2 C23 106.84(8) . . . . ?
N1 Si4 N2 C34 152.67(13) . . . . ?
C23 Si4 N2 C34 145.37(16) . . . . ?
Si1 Si4 N2 C34 -107.79(12) . . . . ?
N4 Si5 N3 C38 8.16(8) . . . . ?
Si1 Si5 N3 C38 109.44(8) . . . . ?
N4 Si5 N3 C45 161.55(15) . . . . ?
C38 Si5 N3 C45 153.39(18) . . . . ?
Si1 Si5 N3 C45 -97.18(13) . . . . ?
N3 Si5 N4 C38 -8.22(8) . . . . ?
Si1 Si5 N4 C38 -112.08(8) . . . . ?
N3 Si5 N4 C49 179.67(16) . . . . ?
C38 Si5 N4 C49 -172.1(2) . . . . ?
Si1 Si5 N4 C49 75.81(15) . . . . ?
C17 Si2 C1 C2 -157.20(13) . . . . ?
C18 Si2 C1 C2 85.85(14) . . . . ?
C19 Si2 C1 C2 -36.87(15) . . . . ?
C17 Si2 C1 Si1 24.45(12) . . . . ?
C18 Si2 C1 Si1 -92.50(11) . . . . ?
C19 Si2 C1 Si1 144.78(10) . . . . ?
C4 Si1 C1 C2 0.82(10) . . . . ?
Si4 Si1 C1 C2 123.76(9) . . . . ?
Si5 Si1 C1 C2 -111.22(9) . . . . ?
C4 Si1 C1 Si2 179.41(9) . . . . ?
Si4 Si1 C1 Si2 -57.65(10) . . . . ?
Si5 Si1 C1 Si2 67.36(10) . . . . ?
Si2 C1 C2 C3 -179.36(10) . . . . ?
Si1 C1 C2 C3 -0.71(15) . . . . ?
Si2 C1 C2 C5 1.7(2) . . . . ?
Si1 C1 C2 C5 -179.62(11) . . . . ?
C1 C2 C3 C4 0.13(19) . . . . ?
C5 C2 C3 C4 179.10(13) . . . . ?
C1 C2 C3 C11 179.15(12) . . . . ?
C5 C2 C3 C11 -1.88(19) . . . . ?
C2 C3 C4 Si3 -179.22(10) . . . . ?
C11 C3 C4 Si3 1.8(2) . . . . ?
C2 C3 C4 Si1 0.52(15) . . . . ?
C11 C3 C4 Si1 -178.45(11) . . . . ?
C20 Si3 C4 C3 178.64(12) . . . . ?
C21 Si3 C4 C3 -61.17(14) . . . . ?
C22 Si3 C4 C3 60.28(14) . . . . ?
C20 Si3 C4 Si1 -1.03(12) . . . . ?
C21 Si3 C4 Si1 119.15(10) . . . . ?
C22 Si3 C4 Si1 -119.40(10) . . . . ?
C1 Si1 C4 C3 -0.76(10) . . . . ?
Si4 Si1 C4 C3 -113.17(9) . . . . ?
Si5 Si1 C4 C3 121.22(9) . . . . ?
C1 Si1 C4 Si3 178.97(9) . . . . ?
Si4 Si1 C4 Si3 66.55(10) . . . . ?
Si5 Si1 C4 Si3 -59.06(10) . . . . ?
C1 C2 C5 C6 -83.15(19) . . . . ?
C3 C2 C5 C6 97.95(17) . . . . ?
C1 C2 C5 C10 95.52(18) . . . . ?
C3 C2 C5 C10 -83.38(18) . . . . ?
C10 C5 C6 C7 -1.2(2) . . . . ?
C2 C5 C6 C7 177.47(15) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C5 -1.4(3) . . . . ?
C6 C5 C10 C9 2.1(3) . . . . ?
C2 C5 C10 C9 -176.56(16) . . . . ?
C4 C3 C11 C16 -89.77(19) . . . . ?
C2 C3 C11 C16 91.27(18) . . . . ?
C4 C3 C11 C12 89.66(18) . . . . ?
C2 C3 C11 C12 -89.29(17) . . . . ?
C16 C11 C12 C13 1.7(2) . . . . ?
C3 C11 C12 C13 -177.73(15) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
C3 C11 C16 C15 178.18(17) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C30 N1 C23 N2 -174.01(13) . . . . ?
Si4 N1 C23 N2 10.07(11) . . . . ?
C30 N1 C23 C24 8.0(2) . . . . ?
Si4 N1 C23 C24 -167.97(13) . . . . ?
C30 N1 C23 Si4 175.92(17) . . . . ?
C34 N2 C23 N1 -157.29(13) . . . . ?
Si4 N2 C23 N1 -9.98(11) . . . . ?
C34 N2 C23 C24 20.8(2) . . . . ?
Si4 N2 C23 C24 168.08(13) . . . . ?
C34 N2 C23 Si4 -147.31(16) . . . . ?
N1 C23 C24 C29 -99.01(19) . . . . ?
N2 C23 C24 C29 83.34(19) . . . . ?
N1 C23 C24 C25 81.87(19) . . . . ?
N2 C23 C24 C25 -95.77(18) . . . . ?
C29 C24 C25 C26 0.2(2) . . . . ?
C23 C24 C25 C26 179.36(14) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C27 C28 C29 C24 0.8(2) . . . . ?
C25 C24 C29 C28 -0.8(2) . . . . ?
C23 C24 C29 C28 -179.96(14) . . . . ?
C23 N1 C30 C31 -177.67(14) . . . . ?
Si4 N1 C30 C31 -3.7(2) . . . . ?
C23 N1 C30 C32 64.0(2) . . . . ?
Si4 N1 C30 C32 -121.97(16) . . . . ?
C23 N1 C30 C33 -59.2(2) . . . . ?
Si4 N1 C30 C33 114.80(15) . . . . ?
C23 N2 C34 C35 179.60(14) . . . . ?
Si4 N2 C34 C35 45.27(17) . . . . ?
C23 N2 C34 C37 -60.92(19) . . . . ?
Si4 N2 C34 C37 164.75(11) . . . . ?
C23 N2 C34 C36 61.90(19) . . . . ?
Si4 N2 C34 C36 -72.43(16) . . . . ?
C49 N4 C38 N3 -175.88(14) . . . . ?
Si5 N4 C38 N3 11.19(11) . . . . ?
C49 N4 C38 C39 11.7(2) . . . . ?
Si5 N4 C38 C39 -161.23(13) . . . . ?
C49 N4 C38 Si5 172.93(18) . . . . ?
C45 N3 C38 N4 -167.11(13) . . . . ?
Si5 N3 C38 N4 -11.08(11) . . . . ?
C45 N3 C38 C39 5.3(2) . . . . ?
Si5 N3 C38 C39 161.28(13) . . . . ?
C45 N3 C38 Si5 -156.03(16) . . . . ?
N4 C38 C39 C40 86.08(19) . . . . ?
N3 C38 C39 C40 -84.72(19) . . . . ?
Si5 C38 C39 C40 3.2(5) . . . . ?
N4 C38 C39 C44 -93.54(19) . . . . ?
N3 C38 C39 C44 95.66(19) . . . . ?
Si5 C38 C39 C44 -176.4(3) . . . . ?
C44 C39 C40 C41 -1.4(2) . . . . ?
C38 C39 C40 C41 179.02(15) . . . . ?
C39 C40 C41 C42 1.2(3) . . . . ?
C40 C41 C42 C43 0.2(3) . . . . ?
C41 C42 C43 C44 -1.4(3) . . . . ?
C42 C43 C44 C39 1.2(3) . . . . ?
C40 C39 C44 C43 0.2(2) . . . . ?
C38 C39 C44 C43 179.82(16) . . . . ?
C38 N3 C45 C46 178.00(13) . . . . ?
Si5 N3 C45 C46 32.80(18) . . . . ?
C38 N3 C45 C48 -63.33(18) . . . . ?
Si5 N3 C45 C48 151.46(12) . . . . ?
C38 N3 C45 C47 59.94(19) . . . . ?
Si5 N3 C45 C47 -85.26(16) . . . . ?
C38 N4 C49 C51 70.5(2) . . . . ?
Si5 N4 C49 C51 -119.9(2) . . . . ?
C38 N4 C49 C52 -55.0(2) . . . . ?
Si5 N4 C49 C52 114.61(17) . . . . ?
C38 N4 C49 C50 -171.47(17) . . . . ?
Si5 N4 C49 C50 -1.8(2) . . . . ?
C55A O1A C53A C54A -179.0(5) . . . . ?
C53A O1A C55A C56A -175.1(4) . . . . ?
C55B O1B C53B C54B 175.1(10) . . . . ?
C53B O1B C55B C56B 171.8(10) . . . . ?
C55C O1C C53C C54C 178.6(7) . . . . ?
C53C O1C C55C C56C -178.2(8) . . . . ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_lch0119
_database_code_depnum_ccdc_archive 'CCDC 2345915'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'SiC4(C6H5)(Si(CH3)3)2(Si(C15H23N2)(C12H17N))2 *2C6D6'
_chemical_formula_sum            'C88 H108 D12 N6 Si5'
_chemical_formula_weight         1414.42

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'
D D 0.0000 0.0000 '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/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   12.3959(4)
_cell_length_b                   15.5019(6)
_cell_length_c                   21.2307(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.0856(12)
_cell_angle_gamma                90
_cell_volume                     4028.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9656
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      34.96

_exptl_crystal_description       block
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.137
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9592
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            221628
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.314
_diffrn_reflns_theta_max         34.971
_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             17685
_reflns_number_gt                15833
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0450P)²+1.2500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17685
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.500000 0.30317(2) 0.250000 0.00949(5) Uani 1 2 d S T P . .
Si2 Si 0.75803(2) 0.36808(2) 0.30770(2) 0.01296(4) Uani 1 1 d . . . . .
Si3 Si 0.49438(2) 0.23100(2) 0.35232(2) 0.01059(4) Uani 1 1 d . . . . .
N1 N 0.40128(5) 0.29512(4) 0.39801(3) 0.01172(9) Uani 1 1 d . . . . .
N2 N 0.37203(5) 0.16677(4) 0.35989(3) 0.01270(10) Uani 1 1 d . . . . .
N3 N 0.60818(5) 0.19182(4) 0.38614(3) 0.01459(10) Uani 1 1 d . . . . .
C1 C 0.61056(5) 0.38755(4) 0.27271(3) 0.01064(10) Uani 1 1 d . . . . .
C2 C 0.55989(5) 0.46602(4) 0.26294(3) 0.01030(10) Uani 1 1 d . . . . .
C3 C 0.61681(5) 0.55078(4) 0.27626(3) 0.01193(10) Uani 1 1 d . . . . .
C4 C 0.65959(6) 0.57544(5) 0.33848(3) 0.01592(12) Uani 1 1 d . . . . .
H4 H 0.651736 0.538197 0.372999 0.019 Uiso 1 1 calc R U . . .
C5 C 0.71367(7) 0.65403(5) 0.35058(4) 0.02024(14) Uani 1 1 d . . . . .
H5 H 0.742213 0.669996 0.393159 0.024 Uiso 1 1 calc R U . . .
C6 C 0.72590(7) 0.70899(5) 0.30054(4) 0.02183(15) Uani 1 1 d . . . . .
H6 H 0.763304 0.762300 0.308680 0.026 Uiso 1 1 calc R U . . .
C7 C 0.68299(7) 0.68543(5) 0.23843(4) 0.02123(14) Uani 1 1 d . . . . .
H7 H 0.691083 0.722834 0.204039 0.025 Uiso 1 1 calc R U . . .
C8 C 0.62829(6) 0.60736(5) 0.22640(3) 0.01632(12) Uani 1 1 d . . . . .
H8 H 0.598383 0.592293 0.183846 0.020 Uiso 1 1 calc R U . . .
C9 C 0.78937(7) 0.25671(6) 0.28143(4) 0.02150(15) Uani 1 1 d . . . . .
H9A H 0.763019 0.214195 0.309599 0.032 Uiso 1 1 calc R U . . .
H9B H 0.868488 0.250325 0.283428 0.032 Uiso 1 1 calc R U . . .
H9C H 0.752984 0.247371 0.237529 0.032 Uiso 1 1 calc R U . . .
C10 C 0.77855(6) 0.37116(5) 0.39688(3) 0.01666(12) Uani 1 1 d . . . . .
H10A H 0.766409 0.429996 0.411134 0.025 Uiso 1 1 calc R U . . .
H10B H 0.853332 0.353229 0.413803 0.025 Uiso 1 1 calc R U . . .
H10C H 0.726670 0.331880 0.412426 0.025 Uiso 1 1 calc R U . . .
C11 C 0.85842(6) 0.44575(7) 0.28141(4) 0.02322(16) Uani 1 1 d . . . . .
H11A H 0.859382 0.438509 0.235648 0.035 Uiso 1 1 calc R U . . .
H11B H 0.931468 0.434327 0.305106 0.035 Uiso 1 1 calc R U . . .
H11C H 0.836794 0.504947 0.289771 0.035 Uiso 1 1 calc R U . . .
C12 C 0.33208(6) 0.22848(4) 0.39408(3) 0.01206(10) Uani 1 1 d . . . . .
C13 C 0.22917(6) 0.22241(5) 0.42186(3) 0.01370(11) Uani 1 1 d . . . . .
C14 C 0.12828(6) 0.23276(6) 0.38292(4) 0.01943(13) Uani 1 1 d . . . . .
H14 H 0.125174 0.245208 0.338859 0.023 Uiso 1 1 calc R U . . .
C15 C 0.03236(7) 0.22485(6) 0.40858(4) 0.02365(15) Uani 1 1 d . . . . .
H15 H -0.036182 0.231545 0.381845 0.028 Uiso 1 1 calc R U . . .
C16 C 0.03592(7) 0.20723(6) 0.47305(5) 0.02272(15) Uani 1 1 d . . . . .
H16 H -0.029887 0.202402 0.490445 0.027 Uiso 1 1 calc R U . . .
C17 C 0.13617(7) 0.19670(5) 0.51190(4) 0.01971(13) Uani 1 1 d . . . . .
H17 H 0.138862 0.184510 0.555969 0.024 Uiso 1 1 calc R U . . .
C18 C 0.23301(6) 0.20395(5) 0.48655(4) 0.01602(12) Uani 1 1 d . . . . .
H18 H 0.301413 0.196335 0.513251 0.019 Uiso 1 1 calc R U . . .
C19 C 0.38247(6) 0.38506(4) 0.41842(3) 0.01198(10) Uani 1 1 d . . . . .
C20 C 0.48636(6) 0.43490(5) 0.41238(3) 0.01455(11) Uani 1 1 d . . . . .
H20A H 0.547762 0.410642 0.441780 0.022 Uiso 1 1 calc R U . . .
H20B H 0.476763 0.495675 0.422934 0.022 Uiso 1 1 calc R U . . .
H20C H 0.501339 0.430429 0.368530 0.022 Uiso 1 1 calc R U . . .
C21 C 0.36370(6) 0.38977(5) 0.48803(3) 0.01593(12) Uani 1 1 d . . . . .
H21A H 0.296377 0.358900 0.492600 0.024 Uiso 1 1 calc R U . . .
H21B H 0.357150 0.450259 0.500299 0.024 Uiso 1 1 calc R U . . .
H21C H 0.425569 0.363166 0.515660 0.024 Uiso 1 1 calc R U . . .
C22 C 0.28580(6) 0.42513(5) 0.37457(3) 0.01539(12) Uani 1 1 d . . . . .
H22A H 0.300357 0.424663 0.330525 0.023 Uiso 1 1 calc R U . . .
H22B H 0.275496 0.484726 0.387841 0.023 Uiso 1 1 calc R U . . .
H22C H 0.219565 0.391714 0.377237 0.023 Uiso 1 1 calc R U . . .
C23 C 0.35283(6) 0.07213(4) 0.36156(3) 0.01479(11) Uani 1 1 d . . . . .
C24 C 0.41148(7) 0.03475(5) 0.30970(4) 0.01934(13) Uani 1 1 d . . . . .
H24A H 0.405593 -0.028296 0.309774 0.029 Uiso 1 1 calc R U . . .
H24B H 0.488682 0.051407 0.317979 0.029 Uiso 1 1 calc R U . . .
H24C H 0.377806 0.057125 0.268032 0.029 Uiso 1 1 calc R U . . .
C25 C 0.23120(7) 0.04966(5) 0.34614(4) 0.01992(14) Uani 1 1 d . . . . .
H25A H 0.198172 0.080878 0.307762 0.030 Uiso 1 1 calc R U . . .
H25B H 0.194732 0.066293 0.382040 0.030 Uiso 1 1 calc R U . . .
H25C H 0.222862 -0.012556 0.338761 0.030 Uiso 1 1 calc R U . . .
C26 C 0.40247(7) 0.03723(5) 0.42731(4) 0.01933(13) Uani 1 1 d . . . . .
H26A H 0.363193 0.061469 0.459812 0.029 Uiso 1 1 calc R U . . .
H26B H 0.479661 0.053705 0.436774 0.029 Uiso 1 1 calc R U . . .
H26C H 0.396302 -0.025791 0.427396 0.029 Uiso 1 1 calc R U . . .
C27 C 0.68042(6) 0.15601(4) 0.43514(3) 0.01289(11) Uani 1 1 d . . . . .
C28 C 0.74785(6) 0.08446(5) 0.42340(3) 0.01525(11) Uani 1 1 d . . . . .
C29 C 0.82565(6) 0.05103(5) 0.47200(4) 0.01679(12) Uani 1 1 d . . . . .
H29 H 0.869364 0.003739 0.462806 0.020 Uiso 1 1 calc R U . . .
C30 C 0.84110(6) 0.08472(5) 0.53326(4) 0.01704(12) Uani 1 1 d . . . . .
H30 H 0.895704 0.062209 0.565521 0.020 Uiso 1 1 calc R U . . .
C31 C 0.77445(6) 0.15225(5) 0.54602(3) 0.01606(12) Uani 1 1 d . . . . .
H31 H 0.783274 0.175260 0.587989 0.019 Uiso 1 1 calc R U . . .
C32 C 0.69465(6) 0.18767(5) 0.49921(3) 0.01359(11) Uani 1 1 d . . . . .
C33 C 0.73225(7) 0.03880(5) 0.35955(4) 0.02062(14) Uani 1 1 d . . . . .
H33 H 0.683544 0.075294 0.328231 0.025 Uiso 1 1 calc R U . . .
C34 C 0.83938(9) 0.02462(7) 0.33364(5) 0.0311(2) Uani 1 1 d . . . . .
H34A H 0.888761 -0.010712 0.363780 0.047 Uiso 1 1 calc R U . . .
H34B H 0.873712 0.080487 0.328153 0.047 Uiso 1 1 calc R U . . .
H34C H 0.824226 -0.004992 0.292408 0.047 Uiso 1 1 calc R U . . .
C35 C 0.67534(9) -0.04881(6) 0.36452(5) 0.0299(2) Uani 1 1 d . . . . .
H35A H 0.655921 -0.073814 0.321842 0.045 Uiso 1 1 calc R U . . .
H35B H 0.608989 -0.040370 0.383495 0.045 Uiso 1 1 calc R U . . .
H35C H 0.724924 -0.087938 0.391393 0.045 Uiso 1 1 calc R U . . .
C36 C 0.62081(6) 0.25608(5) 0.52070(3) 0.01561(12) Uani 1 1 d . . . . .
H36 H 0.572180 0.278285 0.482019 0.019 Uiso 1 1 calc R U . . .
C37 C 0.68424(8) 0.33290(5) 0.55377(4) 0.02124(14) Uani 1 1 d . . . . .
H37A H 0.729453 0.313307 0.593249 0.032 Uiso 1 1 calc R U . . .
H37B H 0.632648 0.376768 0.563838 0.032 Uiso 1 1 calc R U . . .
H37C H 0.731142 0.357672 0.525349 0.032 Uiso 1 1 calc R U . . .
C38 C 0.54791(7) 0.21541(6) 0.56508(4) 0.02061(14) Uani 1 1 d . . . . .
H38A H 0.502172 0.170466 0.541930 0.031 Uiso 1 1 calc R U . . .
H38B H 0.501208 0.259986 0.579378 0.031 Uiso 1 1 calc R U . . .
H38C H 0.593959 0.189889 0.602165 0.031 Uiso 1 1 calc R U . . .
C39 C 0.93467(8) 0.56482(7) 0.51823(5) 0.02815(18) Uani 1 1 d . . . . .
D39 D 0.889733 0.609297 0.530710 0.034 Uiso 1 1 calc R U . . .
C40 C 0.95469(8) 0.49152(7) 0.55533(5) 0.02785(17) Uani 1 1 d . . . . .
D40 D 0.923724 0.485750 0.593292 0.033 Uiso 1 1 calc R U . . .
C41 C 1.02014(8) 0.42632(7) 0.53706(5) 0.02973(18) Uani 1 1 d . . . . .
D41 D 1.033849 0.375812 0.562401 0.036 Uiso 1 1 calc R U . . .
C42 C 0.98539(11) 0.32929(10) 0.71789(7) 0.0474(3) Uani 1 1 d . . . . .
D42 D 0.974968 0.382601 0.695687 0.057 Uiso 1 1 calc R U . . .
C43 C 0.97075(11) 0.25389(12) 0.68469(7) 0.0515(4) Uani 1 1 d . . . . .
D43 D 0.950695 0.254794 0.639621 0.062 Uiso 1 1 calc R U . . .
C44 C 0.98514(13) 0.17594(11) 0.71673(10) 0.0665(5) Uani 1 1 d . . . . .
D44 D 0.975017 0.123086 0.693920 0.080 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 C1 1.9008(7) 2_655 ?
Si1 C1 1.9008(7) . ?
Si1 Si3 2.4542(2) 2_655 ?
Si1 Si3 2.4542(2) . ?
Si2 C10 1.8708(7) . ?
Si2 C9 1.8736(9) . ?
Si2 C11 1.8787(9) . ?
Si2 C1 1.8856(7) . ?
Si3 N3 1.5983(6) . ?
Si3 N2 1.8424(6) . ?
Si3 N1 1.9011(6) . ?
Si3 C12 2.3235(7) . ?
N1 C12 1.3369(9) . ?
N1 C19 1.4892(9) . ?
N2 C12 1.3420(9) . ?
N2 C23 1.4877(9) . ?
N3 C27 1.3777(9) . ?
C1 C2 1.3697(9) . ?
C2 C3 1.4971(9) . ?
C2 C2 1.4996(13) 2_655 ?
C3 C4 1.3967(10) . ?
C3 C8 1.3992(10) . ?
C4 C5 1.3948(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.3887(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.3906(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.3909(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.4905(10) . ?
C13 C14 1.3953(11) . ?
C13 C18 1.3962(10) . ?
C14 C15 1.3892(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.3896(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.3884(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.3954(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.5246(10) . ?
C19 C22 1.5284(10) . ?
C19 C21 1.5337(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.5263(11) . ?
C23 C25 1.5317(11) . ?
C23 C26 1.5325(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.4306(10) . ?
C27 C28 1.4341(10) . ?
C28 C29 1.3961(10) . ?
C28 C33 1.5143(11) . ?
C29 C30 1.3865(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.3866(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.3988(10) . ?
C31 H31 0.9500 . ?
C32 C36 1.5175(10) . ?
C33 C34 1.5314(13) . ?
C33 C35 1.5417(14) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.5345(11) . ?
C36 C38 1.5396(11) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.3826(15) . ?
C39 C41 1.3850(14) 3_766 ?
C39 D39 0.9500 . ?
C40 C41 1.3891(14) . ?
C40 D40 0.9500 . ?
C41 D41 0.9500 . ?
C42 C42 1.355(3) 2_756 ?
C42 C43 1.362(2) . ?
C42 D42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 D43 0.9500 . ?
C44 C44 1.403(4) 2_756 ?
C44 D44 0.9500 . ?

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
C1 Si1 C1 93.03(4) 2_655 . ?
C1 Si1 Si3 102.08(2) 2_655 2_655 ?
C1 Si1 Si3 114.71(2) . 2_655 ?
C1 Si1 Si3 114.72(2) 2_655 . ?
C1 Si1 Si3 102.079(19) . . ?
Si3 Si1 Si3 125.763(14) 2_655 . ?
C10 Si2 C9 108.87(4) . . ?
C10 Si2 C11 107.08(4) . . ?
C9 Si2 C11 108.90(4) . . ?
C10 Si2 C1 111.28(3) . . ?
C9 Si2 C1 105.30(3) . . ?
C11 Si2 C1 115.26(3) . . ?
N3 Si3 N2 115.83(3) . . ?
N3 Si3 N1 122.23(3) . . ?
N2 Si3 N1 70.35(3) . . ?
N3 Si3 C12 125.32(3) . . ?
N2 Si3 C12 35.24(2) . . ?
N1 Si3 C12 35.13(2) . . ?
N3 Si3 Si1 115.12(3) . . ?
N2 Si3 Si1 117.54(2) . . ?
N1 Si3 Si1 108.53(2) . . ?
C12 Si3 Si1 119.522(18) . . ?
C12 N1 C19 127.82(6) . . ?
C12 N1 Si3 89.97(4) . . ?
C19 N1 Si3 140.66(5) . . ?
C12 N2 C23 128.02(6) . . ?
C12 N2 Si3 92.36(4) . . ?
C23 N2 Si3 132.23(5) . . ?
C27 N3 Si3 156.16(6) . . ?
C2 C1 Si2 126.49(5) . . ?
C2 C1 Si1 106.12(5) . . ?
Si2 C1 Si1 127.23(4) . . ?
C1 C2 C3 124.03(6) . . ?
C1 C2 C2 117.34(4) . 2_655 ?
C3 C2 C2 118.63(4) . 2_655 ?
C4 C3 C8 118.37(6) . . ?
C4 C3 C2 121.06(6) . . ?
C8 C3 C2 120.57(6) . . ?
C5 C4 C3 120.86(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.15(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.52(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.33(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.75(7) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 N2 107.25(6) . . ?
N1 C12 C13 127.22(6) . . ?
N2 C12 C13 125.53(6) . . ?
N1 C12 Si3 54.91(3) . . ?
N2 C12 Si3 52.40(3) . . ?
C13 C12 Si3 177.19(5) . . ?
C14 C13 C18 119.64(7) . . ?
C14 C13 C12 120.09(6) . . ?
C18 C13 C12 120.25(6) . . ?
C15 C14 C13 120.01(7) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.50(8) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.63(7) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.35(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.87(7) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
N1 C19 C20 106.07(5) . . ?
N1 C19 C22 110.31(5) . . ?
C20 C19 C22 109.52(6) . . ?
N1 C19 C21 112.30(5) . . ?
C20 C19 C21 108.40(6) . . ?
C22 C19 C21 110.11(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C24 105.13(6) . . ?
N2 C23 C25 112.02(6) . . ?
C24 C23 C25 108.93(6) . . ?
N2 C23 C26 109.10(6) . . ?
C24 C23 C26 110.77(6) . . ?
C25 C23 C26 110.77(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C32 123.20(6) . . ?
N3 C27 C28 120.50(6) . . ?
C32 C27 C28 116.29(6) . . ?
C29 C28 C27 120.81(7) . . ?
C29 C28 C33 117.63(7) . . ?
C27 C28 C33 121.44(6) . . ?
C30 C29 C28 122.04(7) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 117.98(7) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C30 C31 C32 122.27(7) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C27 120.53(7) . . ?
C31 C32 C36 116.95(6) . . ?
C27 C32 C36 122.41(6) . . ?
C28 C33 C34 113.16(7) . . ?
C28 C33 C35 110.22(7) . . ?
C34 C33 C35 109.29(8) . . ?
C28 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C37 112.96(7) . . ?
C32 C36 C38 109.75(6) . . ?
C37 C36 C38 110.22(6) . . ?
C32 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 120.28(9) . 3_766 ?
C40 C39 D39 119.9 . . ?
C41 C39 D39 119.9 3_766 . ?
C39 C40 C41 119.94(9) . . ?
C39 C40 D40 120.0 . . ?
C41 C40 D40 120.0 . . ?
C39 C41 C40 119.79(10) 3_766 . ?
C39 C41 D41 120.1 3_766 . ?
C40 C41 D41 120.1 . . ?
C42 C42 C43 120.90(10) 2_756 . ?
C42 C42 D42 119.6 2_756 . ?
C43 C42 D42 119.6 . . ?
C42 C43 C44 119.90(15) . . ?
C42 C43 D43 120.0 . . ?
C44 C43 D43 120.0 . . ?
C43 C44 C44 119.20(10) . 2_756 ?
C43 C44 D44 120.4 . . ?
C44 C44 D44 120.4 2_756 . ?

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
N3 Si3 N2 C12 115.34(5) . . . . ?
N1 Si3 N2 C12 -1.80(4) . . . . ?
Si1 Si3 N2 C12 -103.00(4) . . . . ?
N3 Si3 N2 C23 -35.11(7) . . . . ?
N1 Si3 N2 C23 -152.26(7) . . . . ?
C12 Si3 N2 C23 -150.45(9) . . . . ?
Si1 Si3 N2 C23 106.54(6) . . . . ?
N2 Si3 N3 C27 -49.49(15) . . . . ?
N1 Si3 N3 C27 32.65(15) . . . . ?
C12 Si3 N3 C27 -9.76(15) . . . . ?
Si1 Si3 N3 C27 167.92(13) . . . . ?
C10 Si2 C1 C2 82.36(6) . . . . ?
C9 Si2 C1 C2 -159.84(6) . . . . ?
C11 Si2 C1 C2 -39.80(7) . . . . ?
C10 Si2 C1 Si1 -92.48(5) . . . . ?
C9 Si2 C1 Si1 25.32(5) . . . . ?
C11 Si2 C1 Si1 145.36(5) . . . . ?
Si2 C1 C2 C3 2.93(9) . . . . ?
Si1 C1 C2 C3 178.65(5) . . . . ?
Si2 C1 C2 C2 -177.33(6) . . . 2_655 ?
Si1 C1 C2 C2 -1.60(8) . . . 2_655 ?
C1 C2 C3 C4 -66.29(9) . . . . ?
C2 C2 C3 C4 113.97(9) 2_655 . . . ?
C1 C2 C3 C8 113.78(8) . . . . ?
C2 C2 C3 C8 -65.97(10) 2_655 . . . ?
C8 C3 C4 C5 -0.82(11) . . . . ?
C2 C3 C4 C5 179.25(7) . . . . ?
C3 C4 C5 C6 -0.13(13) . . . . ?
C4 C5 C6 C7 0.58(14) . . . . ?
C5 C6 C7 C8 -0.06(14) . . . . ?
C6 C7 C8 C3 -0.91(13) . . . . ?
C4 C3 C8 C7 1.33(11) . . . . ?
C2 C3 C8 C7 -178.73(7) . . . . ?
C19 N1 C12 N2 165.68(6) . . . . ?
Si3 N1 C12 N2 -2.45(5) . . . . ?
C19 N1 C12 C13 -14.14(11) . . . . ?
Si3 N1 C12 C13 177.73(6) . . . . ?
C19 N1 C12 Si3 168.13(8) . . . . ?
C23 N2 C12 N1 154.91(7) . . . . ?
Si3 N2 C12 N1 2.53(5) . . . . ?
C23 N2 C12 C13 -25.26(11) . . . . ?
Si3 N2 C12 C13 -177.65(6) . . . . ?
C23 N2 C12 Si3 152.39(8) . . . . ?
N1 C12 C13 C14 102.67(9) . . . . ?
N2 C12 C13 C14 -77.11(10) . . . . ?
N1 C12 C13 C18 -79.14(10) . . . . ?
N2 C12 C13 C18 101.07(9) . . . . ?
C18 C13 C14 C15 0.13(12) . . . . ?
C12 C13 C14 C15 178.33(8) . . . . ?
C13 C14 C15 C16 0.44(14) . . . . ?
C14 C15 C16 C17 -0.58(14) . . . . ?
C15 C16 C17 C18 0.15(13) . . . . ?
C16 C17 C18 C13 0.40(12) . . . . ?
C14 C13 C18 C17 -0.54(11) . . . . ?
C12 C13 C18 C17 -178.74(7) . . . . ?
C12 N1 C19 C20 -178.53(6) . . . . ?
Si3 N1 C19 C20 -17.47(9) . . . . ?
C12 N1 C19 C22 -60.01(8) . . . . ?
Si3 N1 C19 C22 101.05(8) . . . . ?
C12 N1 C19 C21 63.23(9) . . . . ?
Si3 N1 C19 C21 -135.71(6) . . . . ?
C12 N2 C23 C24 176.04(7) . . . . ?
Si3 N2 C23 C24 -42.68(8) . . . . ?
C12 N2 C23 C25 57.89(9) . . . . ?
Si3 N2 C23 C25 -160.83(5) . . . . ?
C12 N2 C23 C26 -65.12(9) . . . . ?
Si3 N2 C23 C26 76.17(8) . . . . ?
Si3 N3 C27 C32 -45.62(17) . . . . ?
Si3 N3 C27 C28 135.62(12) . . . . ?
N3 C27 C28 C29 176.29(7) . . . . ?
C32 C27 C28 C29 -2.56(10) . . . . ?
N3 C27 C28 C33 -7.90(11) . . . . ?
C32 C27 C28 C33 173.25(7) . . . . ?
C27 C28 C29 C30 0.22(12) . . . . ?
C33 C28 C29 C30 -175.74(7) . . . . ?
C28 C29 C30 C31 1.66(11) . . . . ?
C29 C30 C31 C32 -1.11(11) . . . . ?
C30 C31 C32 C27 -1.33(11) . . . . ?
C30 C31 C32 C36 174.92(7) . . . . ?
N3 C27 C32 C31 -175.73(7) . . . . ?
C28 C27 C32 C31 3.08(10) . . . . ?
N3 C27 C32 C36 8.23(11) . . . . ?
C28 C27 C32 C36 -172.95(7) . . . . ?
C29 C28 C33 C34 -51.50(10) . . . . ?
C27 C28 C33 C34 132.57(8) . . . . ?
C29 C28 C33 C35 71.22(9) . . . . ?
C27 C28 C33 C35 -104.72(8) . . . . ?
C31 C32 C36 C37 56.67(9) . . . . ?
C27 C32 C36 C37 -127.16(7) . . . . ?
C31 C32 C36 C38 -66.76(8) . . . . ?
C27 C32 C36 C38 109.41(8) . . . . ?
C41 C39 C40 C41 -0.18(17) 3_766 . . . ?
C39 C40 C41 C39 0.19(17) . . . 3_766 ?
C42 C42 C43 C44 0.4(3) 2_756 . . . ?
C42 C43 C44 C44 -0.1(3) . . . 2_756 ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_lch0923
_database_code_depnum_ccdc_archive 'CCDC 2345916'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'SiC4(C6H5)2(Si(CH3)3)2(SiSe(C15H23N2))2 *4C4H8O'
_chemical_formula_sum            'C68 H106 N4 O4 Se2 Si5'
_chemical_formula_weight         1341.93

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'
Se Se -0.0929 2.2259 '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                   13.3426(6)
_cell_length_b                   23.7190(10)
_cell_length_c                   22.8201(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.6421(15)
_cell_angle_gamma                90
_cell_volume                     7140.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      32.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.167
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9260
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            355149
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.246
_diffrn_reflns_theta_max         32.032
_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             24852
_reflns_number_gt                21221
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0450P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24852
_refine_ls_number_parameters     809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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
Se1 Se 0.49309(2) 0.34877(2) 0.37918(2) 0.02630(4) Uani 1 1 d . . . . .
Se2 Se 0.52615(2) 0.13179(2) 0.54624(2) 0.02824(4) Uani 1 1 d . . . . .
Si1 Si 0.66279(3) 0.22871(2) 0.44951(2) 0.01398(6) Uani 1 1 d . . . . .
Si2 Si 0.66845(3) 0.23447(2) 0.29984(2) 0.01661(7) Uani 1 1 d . . . . .
Si3 Si 0.81163(3) 0.21396(2) 0.58407(2) 0.01681(7) Uani 1 1 d . . . . .
Si4 Si 0.59269(3) 0.32111(2) 0.45591(2) 0.01672(7) Uani 1 1 d . . . . .
Si5 Si 0.55912(3) 0.14754(2) 0.45911(2) 0.01822(7) Uani 1 1 d . . . . .
N1 N 0.69210(9) 0.37076(5) 0.48868(5) 0.0193(2) Uani 1 1 d . . . . .
N2 N 0.56116(8) 0.34659(5) 0.52705(5) 0.01733(19) Uani 1 1 d . . . . .
N3 N 0.45736(8) 0.13021(5) 0.39822(5) 0.0193(2) Uani 1 1 d . . . . .
N4 N 0.60004(9) 0.08736(5) 0.41727(6) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.72499(9) 0.23011(5) 0.38041(5) 0.0158(2) Uani 1 1 d . . . . .
C2 C 0.82591(9) 0.22194(5) 0.39983(5) 0.0158(2) Uani 1 1 d . . . . .
C3 C 0.85892(9) 0.21480(5) 0.46503(5) 0.0164(2) Uani 1 1 d . . . . .
C4 C 0.78601(9) 0.21706(5) 0.50083(5) 0.0154(2) Uani 1 1 d . . . . .
C5 C 0.90362(9) 0.21915(6) 0.35917(6) 0.0179(2) Uani 1 1 d . . . . .
C6 C 0.95287(11) 0.16861(7) 0.35068(6) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.941037 0.136386 0.373389 0.028 Uiso 1 1 calc R U . . .
C7 C 1.01926(12) 0.16495(7) 0.30921(7) 0.0280(3) Uani 1 1 d . . . . .
H7 H 1.050857 0.130035 0.302920 0.034 Uiso 1 1 calc R U . . .
C8 C 1.03935(12) 0.21219(8) 0.27707(7) 0.0288(3) Uani 1 1 d . . . . .
H8 H 1.084641 0.209699 0.248787 0.035 Uiso 1 1 calc R U . . .
C9 C 0.99322(12) 0.26288(7) 0.28636(7) 0.0267(3) Uani 1 1 d . . . . .
H9 H 1.007630 0.295431 0.264850 0.032 Uiso 1 1 calc R U . . .
C10 C 0.92547(11) 0.26640(6) 0.32727(6) 0.0215(2) Uani 1 1 d . . . . .
H10 H 0.894001 0.301394 0.333372 0.026 Uiso 1 1 calc R U . . .
C11 C 0.96925(10) 0.20644(6) 0.48682(6) 0.0190(2) Uani 1 1 d . . . . .
C12 C 1.00544(11) 0.15538(7) 0.51181(6) 0.0233(3) Uani 1 1 d . . . . .
H12 H 0.959761 0.125085 0.514439 0.028 Uiso 1 1 calc R U . . .
C13 C 1.10858(12) 0.14849(8) 0.53305(7) 0.0295(3) Uani 1 1 d . . . . .
H13 H 1.132644 0.113549 0.550007 0.035 Uiso 1 1 calc R U . . .
C14 C 1.17569(11) 0.19233(8) 0.52946(7) 0.0314(3) Uani 1 1 d . . . . .
H14 H 1.245707 0.187583 0.544027 0.038 Uiso 1 1 calc R U . . .
C15 C 1.14048(11) 0.24320(8) 0.50454(7) 0.0296(3) Uani 1 1 d . . . . .
H15 H 1.186445 0.273428 0.502258 0.035 Uiso 1 1 calc R U . . .
C16 C 1.03804(10) 0.25020(7) 0.48284(6) 0.0240(3) Uani 1 1 d . . . . .
H16 H 1.014709 0.284993 0.465193 0.029 Uiso 1 1 calc R U . . .
C17 C 0.53108(11) 0.21649(7) 0.29134(6) 0.0235(3) Uani 1 1 d . . . . .
H17A H 0.522688 0.179585 0.309288 0.035 Uiso 1 1 calc R U . . .
H17B H 0.503052 0.215256 0.249129 0.035 Uiso 1 1 calc R U . . .
H17C H 0.495264 0.245181 0.311137 0.035 Uiso 1 1 calc R U . . .
C18 C 0.72802(11) 0.17984(6) 0.25670(6) 0.0229(3) Uani 1 1 d . . . . .
H18A H 0.736520 0.144706 0.279504 0.034 Uiso 1 1 calc R U . . .
H18B H 0.794391 0.193246 0.249183 0.034 Uiso 1 1 calc R U . . .
H18C H 0.684292 0.173021 0.218877 0.034 Uiso 1 1 calc R U . . .
C19 C 0.67846(12) 0.30631(6) 0.26699(6) 0.0241(3) Uani 1 1 d . . . . .
H19A H 0.637579 0.307651 0.227567 0.036 Uiso 1 1 calc R U . . .
H19B H 0.749460 0.314234 0.263638 0.036 Uiso 1 1 calc R U . . .
H19C H 0.653570 0.334611 0.292590 0.036 Uiso 1 1 calc R U . . .
C20 C 0.70376(11) 0.24807(6) 0.61303(6) 0.0220(2) Uani 1 1 d . . . . .
H20A H 0.696211 0.286902 0.598361 0.033 Uiso 1 1 calc R U . . .
H20B H 0.716773 0.248310 0.656450 0.033 Uiso 1 1 calc R U . . .
H20C H 0.641373 0.226996 0.599551 0.033 Uiso 1 1 calc R U . . .
C21 C 0.82175(13) 0.14051(7) 0.61382(7) 0.0265(3) Uani 1 1 d . . . . .
H21A H 0.758343 0.120273 0.600607 0.040 Uiso 1 1 calc R U . . .
H21B H 0.834313 0.141675 0.657228 0.040 Uiso 1 1 calc R U . . .
H21C H 0.877899 0.121046 0.599223 0.040 Uiso 1 1 calc R U . . .
C22 C 0.92957(12) 0.25365(8) 0.61447(7) 0.0293(3) Uani 1 1 d . . . . .
H22A H 0.989192 0.231992 0.607476 0.044 Uiso 1 1 calc R U . . .
H22B H 0.931550 0.259395 0.657152 0.044 Uiso 1 1 calc R U . . .
H22C H 0.929600 0.290307 0.594656 0.044 Uiso 1 1 calc R U . . .
C23 C 0.64122(10) 0.38124(5) 0.53392(6) 0.0176(2) Uani 1 1 d . . . . .
C24 C 0.66926(11) 0.42234(6) 0.58292(6) 0.0202(2) Uani 1 1 d . . . . .
C25 C 0.73969(12) 0.40706(6) 0.63171(7) 0.0254(3) Uani 1 1 d . . . . .
H25 H 0.771929 0.371289 0.632661 0.030 Uiso 1 1 calc R U . . .
C26 C 0.76286(16) 0.44413(8) 0.67905(7) 0.0368(4) Uani 1 1 d . . . . .
H26 H 0.810744 0.433668 0.712392 0.044 Uiso 1 1 calc R U . . .
C27 C 0.71584(18) 0.49644(8) 0.67747(9) 0.0430(5) Uani 1 1 d . . . . .
H27 H 0.730713 0.521499 0.710097 0.052 Uiso 1 1 calc R U . . .
C28 C 0.64759(16) 0.51215(7) 0.62868(9) 0.0391(4) Uani 1 1 d . . . . .
H28 H 0.616681 0.548300 0.627503 0.047 Uiso 1 1 calc R U . . .
C29 C 0.62381(13) 0.47528(6) 0.58118(8) 0.0288(3) Uani 1 1 d . . . . .
H29 H 0.576704 0.486202 0.547669 0.035 Uiso 1 1 calc R U . . .
C30 C 0.77519(12) 0.40276(6) 0.46800(6) 0.0233(3) Uani 1 1 d . . . . .
C31A C 0.8057(2) 0.36976(12) 0.41663(13) 0.0319(5) Uani 0.828(6) 1 d . . P A 1
H31A H 0.834094 0.333314 0.430936 0.048 Uiso 0.828(6) 1 calc R U P A 1
H31B H 0.856664 0.391063 0.399083 0.048 Uiso 0.828(6) 1 calc R U P A 1
H31C H 0.745985 0.363556 0.386645 0.048 Uiso 0.828(6) 1 calc R U P A 1
C31B C 0.7812(11) 0.3833(6) 0.4043(6) 0.032(3) Uiso 0.172(6) 1 d . . P A 2
H31D H 0.786537 0.342115 0.403376 0.048 Uiso 0.172(6) 1 calc R U P A 2
H31E H 0.840849 0.400109 0.390858 0.048 Uiso 0.172(6) 1 calc R U P A 2
H31F H 0.719898 0.395294 0.378053 0.048 Uiso 0.172(6) 1 calc R U P A 2
C32A C 0.86537(16) 0.41095(11) 0.51558(10) 0.0342(6) Uani 0.828(6) 1 d . . P A
1
H32A H 0.846440 0.435528 0.546660 0.051 Uiso 0.828(6) 1 calc R U P A 1
H32B H 0.920813 0.428322 0.498297 0.051 Uiso 0.828(6) 1 calc R U P A 1
H32C H 0.887489 0.374318 0.532735 0.051 Uiso 0.828(6) 1 calc R U P A 1
C32B C 0.8767(8) 0.3788(5) 0.5094(5) 0.034(2) Uiso 0.172(6) 1 d . . P A 2
H32D H 0.879824 0.393597 0.549755 0.051 Uiso 0.172(6) 1 calc R U P A 2
H32E H 0.936991 0.390954 0.492984 0.051 Uiso 0.172(6) 1 calc R U P A 2
H32F H 0.874347 0.337538 0.510377 0.051 Uiso 0.172(6) 1 calc R U P A 2
C33A C 0.7307(2) 0.46021(9) 0.44437(12) 0.0379(6) Uani 0.828(6) 1 d . . P A 1
H33A H 0.670121 0.453760 0.415092 0.057 Uiso 0.828(6) 1 calc R U P A 1
H33B H 0.781348 0.480689 0.425726 0.057 Uiso 0.828(6) 1 calc R U P A 1
H33C H 0.712430 0.482501 0.477354 0.057 Uiso 0.828(6) 1 calc R U P A 1
C33B C 0.7760(9) 0.4652(5) 0.4726(6) 0.034(2) Uiso 0.172(6) 1 d . . P A 2
H33D H 0.709267 0.479996 0.455775 0.051 Uiso 0.172(6) 1 calc R U P A 2
H33E H 0.827625 0.480587 0.450789 0.051 Uiso 0.172(6) 1 calc R U P A 2
H33F H 0.791503 0.476201 0.514407 0.051 Uiso 0.172(6) 1 calc R U P A 2
C34 C 0.46975(10) 0.34547(6) 0.55712(6) 0.0194(2) Uani 1 1 d . . . . .
C35 C 0.41464(11) 0.29085(7) 0.53712(7) 0.0264(3) Uani 1 1 d . . . . .
H35A H 0.394722 0.291482 0.494004 0.040 Uiso 1 1 calc R U . . .
H35B H 0.354027 0.287245 0.556347 0.040 Uiso 1 1 calc R U . . .
H35C H 0.459749 0.258738 0.548161 0.040 Uiso 1 1 calc R U . . .
C36 C 0.40137(12) 0.39563(8) 0.53556(8) 0.0309(3) Uani 1 1 d . . . . .
H36A H 0.432849 0.430629 0.552103 0.046 Uiso 1 1 calc R U . . .
H36B H 0.335178 0.390909 0.548620 0.046 Uiso 1 1 calc R U . . .
H36C H 0.392403 0.397390 0.492178 0.046 Uiso 1 1 calc R U . . .
C37 C 0.49561(11) 0.34584(7) 0.62466(6) 0.0238(3) Uani 1 1 d . . . . .
H37A H 0.539823 0.313790 0.637570 0.036 Uiso 1 1 calc R U . . .
H37B H 0.433075 0.342902 0.642147 0.036 Uiso 1 1 calc R U . . .
H37C H 0.530518 0.381057 0.637574 0.036 Uiso 1 1 calc R U . . .
C38 C 0.50981(10) 0.08590(6) 0.38269(6) 0.0208(2) Uani 1 1 d . . . . .
C39 C 0.47542(10) 0.04348(6) 0.33590(6) 0.0218(2) Uani 1 1 d . . . . .
C40 C 0.42757(11) -0.00569(6) 0.35012(7) 0.0246(3) Uani 1 1 d . . . . .
H40 H 0.416029 -0.012158 0.389640 0.029 Uiso 1 1 calc R U . . .
C41 C 0.39672(13) -0.04531(7) 0.30622(8) 0.0290(3) Uani 1 1 d . . . . .
H41 H 0.363771 -0.078842 0.315803 0.035 Uiso 1 1 calc R U . . .
C42 C 0.41379(13) -0.03615(7) 0.24853(8) 0.0314(3) Uani 1 1 d . . . . .
H42 H 0.392954 -0.063471 0.218742 0.038 Uiso 1 1 calc R U . . .
C43 C 0.46127(14) 0.01291(7) 0.23434(8) 0.0324(3) Uani 1 1 d . . . . .
H43 H 0.472634 0.019263 0.194761 0.039 Uiso 1 1 calc R U . . .
C44 C 0.49224(13) 0.05277(7) 0.27785(7) 0.0287(3) Uani 1 1 d . . . . .
H44 H 0.524857 0.086347 0.268072 0.034 Uiso 1 1 calc R U . . .
C45 C 0.34702(10) 0.14285(6) 0.38467(6) 0.0216(2) Uani 1 1 d . . . . .
C46 C 0.33472(11) 0.20298(7) 0.40612(7) 0.0258(3) Uani 1 1 d . . . . .
H46A H 0.374176 0.228741 0.384949 0.039 Uiso 1 1 calc R U . . .
H46B H 0.359086 0.205195 0.448760 0.039 Uiso 1 1 calc R U . . .
H46C H 0.262983 0.213643 0.398427 0.039 Uiso 1 1 calc R U . . .
C47 C 0.28878(12) 0.10225(7) 0.41967(8) 0.0290(3) Uani 1 1 d . . . . .
H47A H 0.216740 0.112333 0.413427 0.043 Uiso 1 1 calc R U . . .
H47B H 0.315665 0.104904 0.461973 0.043 Uiso 1 1 calc R U . . .
H47C H 0.296766 0.063578 0.405965 0.043 Uiso 1 1 calc R U . . .
C48 C 0.30715(11) 0.13871(8) 0.31846(7) 0.0297(3) Uani 1 1 d . . . . .
H48A H 0.236885 0.152070 0.310979 0.045 Uiso 1 1 calc R U . . .
H48B H 0.309878 0.099376 0.305643 0.045 Uiso 1 1 calc R U . . .
H48C H 0.349107 0.162023 0.296286 0.045 Uiso 1 1 calc R U . . .
C49 C 0.68689(11) 0.04774(6) 0.42179(7) 0.0247(3) Uani 1 1 d . . . . .
C50A C 0.7778(2) 0.07771(13) 0.45325(17) 0.0310(8) Uani 0.555(6) 1 d . . P B 1
H50A H 0.764323 0.090118 0.492283 0.047 Uiso 0.555(6) 1 calc R U P B 1
H50B H 0.792607 0.110567 0.429968 0.047 Uiso 0.555(6) 1 calc R U P B 1
H50C H 0.836098 0.052103 0.458149 0.047 Uiso 0.555(6) 1 calc R U P B 1
C50B C 0.7528(3) 0.06101(18) 0.4852(2) 0.0356(12) Uani 0.445(6) 1 d . . P B 2
H50D H 0.714044 0.050424 0.516780 0.053 Uiso 0.445(6) 1 calc R U P B 2
H50E H 0.768565 0.101360 0.488078 0.053 Uiso 0.445(6) 1 calc R U P B 2
H50F H 0.816016 0.039319 0.489541 0.053 Uiso 0.445(6) 1 calc R U P B 2
C51A C 0.7147(3) 0.03133(18) 0.35806(16) 0.0373(9) Uani 0.555(6) 1 d . . P B 1
H51A H 0.775451 0.007554 0.363111 0.056 Uiso 0.555(6) 1 calc R U P B 1
H51B H 0.727629 0.065733 0.336613 0.056 Uiso 0.555(6) 1 calc R U P B 1
H51C H 0.658028 0.010677 0.335468 0.056 Uiso 0.555(6) 1 calc R U P B 1
C51B C 0.7452(3) 0.0606(2) 0.3752(2) 0.0392(13) Uani 0.445(6) 1 d . . P B 2
H51D H 0.808233 0.038703 0.381181 0.059 Uiso 0.445(6) 1 calc R U P B 2
H51E H 0.761234 0.100897 0.376006 0.059 Uiso 0.445(6) 1 calc R U P B 2
H51F H 0.705766 0.050800 0.336801 0.059 Uiso 0.445(6) 1 calc R U P B 2
C52A C 0.6601(4) -0.0039(2) 0.4518(3) 0.0409(11) Uani 0.555(6) 1 d . . P B 1
H52A H 0.720189 -0.027898 0.460914 0.061 Uiso 0.555(6) 1 calc R U P B 1
H52B H 0.607162 -0.024367 0.425768 0.061 Uiso 0.555(6) 1 calc R U P B 1
H52C H 0.635021 0.006191 0.488629 0.061 Uiso 0.555(6) 1 calc R U P B 1
C52B C 0.6571(4) -0.0144(2) 0.4258(3) 0.0334(11) Uani 0.445(6) 1 d . . P B 2
H52D H 0.718277 -0.037310 0.436454 0.050 Uiso 0.445(6) 1 calc R U P B 2
H52E H 0.621054 -0.026897 0.387385 0.050 Uiso 0.445(6) 1 calc R U P B 2
H52F H 0.612882 -0.018828 0.456131 0.050 Uiso 0.445(6) 1 calc R U P B 2
O1 O 1.03497(16) 0.03512(8) 0.60535(11) 0.0728(6) Uani 1 1 d . . . . .
C53 C 0.9584(3) -0.00756(12) 0.60345(17) 0.0774(9) Uani 1 1 d . . . . .
H53A H 0.988797 -0.045405 0.601097 0.093 Uiso 1 1 calc R U . . .
H53B H 0.906128 -0.002190 0.568210 0.093 Uiso 1 1 calc R U . . .
C54 C 0.91218(19) -0.00250(9) 0.65840(11) 0.0520(5) Uani 1 1 d . . . . .
H54A H 0.890882 -0.039713 0.671830 0.062 Uiso 1 1 calc R U . . .
H54B H 0.853091 0.023235 0.652791 0.062 Uiso 1 1 calc R U . . .
C55 C 0.9974(4) 0.0214(2) 0.70082(18) 0.146(3) Uani 1 1 d . . . . .
H55A H 0.971261 0.045080 0.730898 0.175 Uiso 1 1 calc R U . . .
H55B H 1.039512 -0.009132 0.721324 0.175 Uiso 1 1 calc R U . . .
C56 C 1.0577(2) 0.05600(14) 0.66426(17) 0.0777(10) Uani 1 1 d . . . . .
H56A H 1.038694 0.096268 0.665762 0.093 Uiso 1 1 calc R U . . .
H56B H 1.131037 0.052260 0.679007 0.093 Uiso 1 1 calc R U . . .
O2 O 0.27125(17) 0.37927(8) 0.23946(12) 0.0768(6) Uani 1 1 d . . . . .
C57 C 0.2512(2) 0.32168(13) 0.24804(17) 0.0748(9) Uani 1 1 d . . . . .
H57A H 0.177527 0.315659 0.246758 0.090 Uiso 1 1 calc R U . . .
H57B H 0.286315 0.309095 0.287174 0.090 Uiso 1 1 calc R U . . .
C58 C 0.2882(2) 0.28926(11) 0.20033(12) 0.0556(6) Uani 1 1 d . . . . .
H58A H 0.234739 0.285124 0.165479 0.067 Uiso 1 1 calc R U . . .
H58B H 0.312404 0.251427 0.214275 0.067 Uiso 1 1 calc R U . . .
C59 C 0.3749(2) 0.32588(16) 0.18610(16) 0.0767(9) Uani 1 1 d . . . . .
H59A H 0.439852 0.315235 0.210503 0.092 Uiso 1 1 calc R U . . .
H59B H 0.382135 0.323368 0.143632 0.092 Uiso 1 1 calc R U . . .
C60 C 0.3432(3) 0.38102(16) 0.2011(3) 0.124(2) Uani 1 1 d . . . . .
H60A H 0.402950 0.402602 0.219892 0.149 Uiso 1 1 calc R U . . .
H60B H 0.314152 0.401027 0.164321 0.149 Uiso 1 1 calc R U . . .
O3 O 1.08670(13) 0.42976(8) 0.70752(8) 0.0558(4) Uani 1 1 d . . . . .
C61 C 1.0529(2) 0.39850(11) 0.65518(12) 0.0595(6) Uani 1 1 d . . . . .
H61A H 1.015503 0.423546 0.624739 0.071 Uiso 1 1 calc R U . . .
H61B H 1.006462 0.368117 0.663924 0.071 Uiso 1 1 calc R U . . .
C62 C 1.1430(3) 0.37346(17) 0.63240(17) 0.0869(11) Uani 1 1 d . . . . .
H62A H 1.135249 0.375295 0.588610 0.104 Uiso 1 1 calc R U . . .
H62B H 1.154058 0.333802 0.645277 0.104 Uiso 1 1 calc R U . . .
C63 C 1.2317(2) 0.41265(12) 0.66199(10) 0.0554(6) Uani 1 1 d . . . . .
H63A H 1.282222 0.391114 0.689399 0.066 Uiso 1 1 calc R U . . .
H63B H 1.266117 0.431353 0.631726 0.066 Uiso 1 1 calc R U . . .
C64 C 1.17616(18) 0.45525(11) 0.69534(11) 0.0497(5) Uani 1 1 d . . . . .
H64A H 1.219200 0.466347 0.732735 0.060 Uiso 1 1 calc R U . . .
H64B H 1.159935 0.489475 0.670921 0.060 Uiso 1 1 calc R U . . .
O4A O 1.1369(2) 0.37309(14) 0.45446(13) 0.0439(8) Uiso 0.537(5) 1 d . . P C 1
C65A C 1.1342(3) 0.43296(18) 0.45363(18) 0.0402(9) Uiso 0.537(5) 1 d . . P C 1
H65A H 1.203841 0.448495 0.458511 0.048 Uiso 0.537(5) 1 calc R U P C 1
H65B H 1.099836 0.447390 0.486138 0.048 Uiso 0.537(5) 1 calc R U P C 1
C66A C 1.0764(3) 0.44957(17) 0.39448(19) 0.0368(8) Uiso 0.537(5) 1 d . . P C 1
H66A H 1.103422 0.484824 0.379640 0.044 Uiso 0.537(5) 1 calc R U P C 1
H66B H 1.003327 0.454389 0.396479 0.044 Uiso 0.537(5) 1 calc R U P C 1
C67A C 1.0956(5) 0.3980(3) 0.3550(3) 0.0445(14) Uiso 0.537(5) 1 d . . P C 1
H67A H 1.030897 0.380134 0.337577 0.053 Uiso 0.537(5) 1 calc R U P C 1
H67B H 1.132982 0.409524 0.322638 0.053 Uiso 0.537(5) 1 calc R U P C 1
C68A C 1.1579(4) 0.3586(2) 0.3970(2) 0.0401(11) Uiso 0.537(5) 1 d . . P C 1
H68A H 1.138680 0.318951 0.387468 0.048 Uiso 0.537(5) 1 calc R U P C 1
H68B H 1.230919 0.363345 0.394751 0.048 Uiso 0.537(5) 1 calc R U P C 1
O4B O 1.0548(4) 0.43892(19) 0.4331(2) 0.0673(14) Uiso 0.463(5) 1 d . . P C 2
C65B C 1.0558(5) 0.4526(3) 0.3728(3) 0.0539(14) Uiso 0.463(5) 1 d . . P C 2
H65C H 1.103104 0.484206 0.369664 0.065 Uiso 0.463(5) 1 calc R U P C 2
H65D H 0.987225 0.464151 0.353926 0.065 Uiso 0.463(5) 1 calc R U P C 2
C66B C 1.0883(5) 0.4029(3) 0.3432(3) 0.0459(17) Uiso 0.463(5) 1 d . . P C 2
H66C H 1.126855 0.413966 0.311206 0.055 Uiso 0.463(5) 1 calc R U P C 2
H66D H 1.028963 0.380175 0.325773 0.055 Uiso 0.463(5) 1 calc R U P C 2
C67B C 1.1537(6) 0.3702(4) 0.3899(4) 0.058(2) Uiso 0.463(5) 1 d . . P C 2
H67C H 1.225382 0.370358 0.383318 0.069 Uiso 0.463(5) 1 calc R U P C 2
H67D H 1.130055 0.330810 0.391778 0.069 Uiso 0.463(5) 1 calc R U P C 2
C68B C 1.1394(5) 0.4038(4) 0.4467(3) 0.0660(16) Uiso 0.463(5) 1 d . . P C 2
H68C H 1.128944 0.377414 0.478866 0.079 Uiso 0.463(5) 1 calc R U P C 2
H68D H 1.200535 0.426674 0.460307 0.079 Uiso 0.463(5) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Si4 2.1361(4) . ?
Se2 Si5 2.1329(4) . ?
Si1 C1 1.8892(12) . ?
Si1 C4 1.8901(13) . ?
Si1 Si4 2.3961(5) . ?
Si1 Si5 2.3997(5) . ?
Si2 C17 1.8632(15) . ?
Si2 C19 1.8745(15) . ?
Si2 C18 1.8748(14) . ?
Si2 C1 1.8825(13) . ?
Si3 C20 1.8569(14) . ?
Si3 C21 1.8672(15) . ?
Si3 C22 1.8750(16) . ?
Si3 C4 1.8802(12) . ?
Si4 N2 1.8392(11) . ?
Si4 N1 1.8459(13) . ?
Si4 C23 2.2967(14) . ?
Si5 N3 1.8375(12) . ?
Si5 N4 1.8450(13) . ?
Si5 C38 2.2949(14) . ?
N1 C23 1.3412(16) . ?
N1 C30 1.4782(18) . ?
N2 C23 1.3380(17) . ?
N2 C34 1.4869(17) . ?
N3 C38 1.3395(18) . ?
N3 C45 1.4887(18) . ?
N4 C38 1.3369(18) . ?
N4 C49 1.4835(18) . ?
C1 C2 1.3667(17) . ?
C2 C5 1.4931(17) . ?
C2 C3 1.4965(17) . ?
C3 C4 1.3623(17) . ?
C3 C11 1.4945(18) . ?
C5 C10 1.3910(19) . ?
C5 C6 1.3944(19) . ?
C6 C7 1.393(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3960(19) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 C16 1.398(2) . ?
C12 C13 1.398(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.4885(19) . ?
C24 C29 1.392(2) . ?
C24 C25 1.393(2) . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C33B 1.485(11) . ?
C30 C32A 1.507(3) . ?
C30 C31A 1.515(3) . ?
C30 C31B 1.539(14) . ?
C30 C33A 1.551(3) . ?
C30 C32B 1.633(11) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C35 1.525(2) . ?
C34 C37 1.5279(19) . ?
C34 C36 1.535(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.4886(19) . ?
C39 C40 1.391(2) . ?
C39 C44 1.394(2) . ?
C40 C41 1.390(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.525(2) . ?
C45 C48 1.528(2) . ?
C45 C47 1.535(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51B 1.441(4) . ?
C49 C52A 1.473(5) . ?
C49 C50A 1.493(3) . ?
C49 C52B 1.534(5) . ?
C49 C51A 1.602(4) . ?
C49 C50B 1.608(4) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
O1 C56 1.422(4) . ?
O1 C53 1.435(3) . ?
C53 C54 1.483(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.490(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.489(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O2 C60 1.394(5) . ?
O2 C57 1.411(4) . ?
C57 C58 1.476(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.520(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.432(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O3 C64 1.403(3) . ?
O3 C61 1.421(3) . ?
C61 C62 1.502(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.575(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.523(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O4A C65A 1.421(5) . ?
O4A C68A 1.423(6) . ?
C65A C66A 1.503(6) . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A C67A 1.563(7) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C67A C68A 1.497(8) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C68A H68A 0.9900 . ?
C68A H68B 0.9900 . ?
O4B C68B 1.400(8) . ?
O4B C65B 1.415(8) . ?
C65B C66B 1.456(9) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B C67B 1.489(10) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B C68B 1.558(11) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C68B H68C 0.9900 . ?
C68B H68D 0.9900 . ?

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
C1 Si1 C4 93.98(5) . . ?
C1 Si1 Si4 105.02(4) . . ?
C4 Si1 Si4 114.02(4) . . ?
C1 Si1 Si5 114.96(4) . . ?
C4 Si1 Si5 106.60(4) . . ?
Si4 Si1 Si5 119.514(19) . . ?
C17 Si2 C19 107.13(7) . . ?
C17 Si2 C18 105.97(7) . . ?
C19 Si2 C18 110.91(7) . . ?
C17 Si2 C1 109.43(6) . . ?
C19 Si2 C1 113.48(6) . . ?
C18 Si2 C1 109.61(6) . . ?
C20 Si3 C21 107.14(7) . . ?
C20 Si3 C22 107.57(7) . . ?
C21 Si3 C22 108.85(8) . . ?
C20 Si3 C4 108.03(6) . . ?
C21 Si3 C4 113.32(7) . . ?
C22 Si3 C4 111.67(6) . . ?
N2 Si4 N1 71.25(5) . . ?
N2 Si4 Se1 115.21(4) . . ?
N1 Si4 Se1 117.18(4) . . ?
N2 Si4 C23 35.62(5) . . ?
N1 Si4 C23 35.72(5) . . ?
Se1 Si4 C23 120.85(4) . . ?
N2 Si4 Si1 119.84(4) . . ?
N1 Si4 Si1 110.18(4) . . ?
Se1 Si4 Si1 115.555(18) . . ?
C23 Si4 Si1 123.24(4) . . ?
N3 Si5 N4 71.22(5) . . ?
N3 Si5 Se2 115.68(4) . . ?
N4 Si5 Se2 117.74(5) . . ?
N3 Si5 C38 35.70(5) . . ?
N4 Si5 C38 35.63(5) . . ?
Se2 Si5 C38 121.40(4) . . ?
N3 Si5 Si1 118.74(4) . . ?
N4 Si5 Si1 110.73(5) . . ?
Se2 Si5 Si1 115.348(19) . . ?
C38 Si5 Si1 123.03(4) . . ?
C23 N1 C30 129.89(12) . . ?
C23 N1 Si4 90.80(9) . . ?
C30 N1 Si4 136.55(10) . . ?
C23 N2 C34 130.75(11) . . ?
C23 N2 Si4 91.19(8) . . ?
C34 N2 Si4 135.54(9) . . ?
C38 N3 C45 129.99(12) . . ?
C38 N3 Si5 91.12(9) . . ?
C45 N3 Si5 135.02(9) . . ?
C38 N4 C49 130.49(12) . . ?
C38 N4 Si5 90.87(9) . . ?
C49 N4 Si5 137.98(10) . . ?
C2 C1 Si2 123.72(9) . . ?
C2 C1 Si1 105.19(9) . . ?
Si2 C1 Si1 130.87(7) . . ?
C1 C2 C5 123.18(11) . . ?
C1 C2 C3 117.83(11) . . ?
C5 C2 C3 118.99(11) . . ?
C4 C3 C11 124.20(11) . . ?
C4 C3 C2 117.51(11) . . ?
C11 C3 C2 118.29(10) . . ?
C3 C4 Si3 124.52(9) . . ?
C3 C4 Si1 105.49(9) . . ?
Si3 C4 Si1 129.86(7) . . ?
C10 C5 C6 118.66(12) . . ?
C10 C5 C2 120.61(12) . . ?
C6 C5 C2 120.68(12) . . ?
C7 C6 C5 120.61(14) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 120.14(14) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.73(13) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.19(14) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 120.63(14) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C16 118.78(13) . . ?
C12 C11 C3 120.99(12) . . ?
C16 C11 C3 120.23(13) . . ?
C11 C12 C13 120.39(14) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.27(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.77(14) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.28(15) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.51(15) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 N1 106.48(11) . . ?
N2 C23 C24 126.61(12) . . ?
N1 C23 C24 126.90(12) . . ?
N2 C23 Si4 53.19(7) . . ?
N1 C23 Si4 53.48(7) . . ?
C24 C23 Si4 177.17(10) . . ?
C29 C24 C25 119.75(14) . . ?
C29 C24 C23 120.66(13) . . ?
C25 C24 C23 119.56(12) . . ?
C26 C25 C24 120.05(15) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 119.86(18) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.22(16) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.29(17) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 119.80(17) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
N1 C30 C33B 119.1(4) . . ?
N1 C30 C32A 113.08(13) . . ?
N1 C30 C31A 106.45(13) . . ?
C32A C30 C31A 110.24(18) . . ?
N1 C30 C31B 107.2(6) . . ?
C33B C30 C31B 111.4(7) . . ?
N1 C30 C33A 107.20(14) . . ?
C32A C30 C33A 111.09(17) . . ?
C31A C30 C33A 108.56(18) . . ?
N1 C30 C32B 103.5(4) . . ?
C33B C30 C32B 108.0(6) . . ?
C31B C30 C32B 106.6(6) . . ?
C30 C31A H31A 109.5 . . ?
C30 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30 C31B H31D 109.5 . . ?
C30 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C32A H32A 109.5 . . ?
C30 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30 C32B H32D 109.5 . . ?
C30 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30 C33A H33A 109.5 . . ?
C30 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C30 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30 C33B H33D 109.5 . . ?
C30 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N2 C34 C35 105.61(11) . . ?
N2 C34 C37 112.89(11) . . ?
C35 C34 C37 109.41(12) . . ?
N2 C34 C36 109.12(11) . . ?
C35 C34 C36 109.01(13) . . ?
C37 C34 C36 110.63(12) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 N3 106.47(12) . . ?
N4 C38 C39 126.44(13) . . ?
N3 C38 C39 127.09(13) . . ?
N4 C38 Si5 53.50(7) . . ?
N3 C38 Si5 53.18(7) . . ?
C39 C38 Si5 176.34(11) . . ?
C40 C39 C44 119.95(13) . . ?
C40 C39 C38 120.15(13) . . ?
C44 C39 C38 119.90(13) . . ?
C41 C40 C39 119.70(14) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C40 120.34(15) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 119.96(15) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.13(15) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 119.93(15) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
N3 C45 C46 105.81(11) . . ?
N3 C45 C48 112.27(11) . . ?
C46 C45 C48 109.84(13) . . ?
N3 C45 C47 109.13(12) . . ?
C46 C45 C47 109.42(12) . . ?
C48 C45 C47 110.25(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51B C49 N4 108.5(2) . . ?
C52A C49 N4 108.5(2) . . ?
C52A C49 C50A 114.1(3) . . ?
N4 C49 C50A 107.54(15) . . ?
C51B C49 C52B 114.9(3) . . ?
N4 C49 C52B 114.0(2) . . ?
C52A C49 C51A 109.0(3) . . ?
N4 C49 C51A 112.07(17) . . ?
C50A C49 C51A 105.7(2) . . ?
C51B C49 C50B 109.9(3) . . ?
N4 C49 C50B 104.74(17) . . ?
C52B C49 C50B 104.2(3) . . ?
C49 C50A H50A 109.5 . . ?
C49 C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49 C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49 C50B H50D 109.5 . . ?
C49 C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49 C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49 C51A H51A 109.5 . . ?
C49 C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C49 C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49 C51B H51D 109.5 . . ?
C49 C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C49 C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49 C52A H52A 109.5 . . ?
C49 C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C49 C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C49 C52B H52D 109.5 . . ?
C49 C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C49 C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C56 O1 C53 108.9(2) . . ?
O1 C53 C54 107.6(2) . . ?
O1 C53 H53A 110.2 . . ?
C54 C53 H53A 110.2 . . ?
O1 C53 H53B 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 C55 101.9(3) . . ?
C53 C54 H54A 111.4 . . ?
C55 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
C55 C54 H54B 111.4 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 105.6(3) . . ?
C56 C55 H55A 110.6 . . ?
C54 C55 H55A 110.6 . . ?
C56 C55 H55B 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
O1 C56 C55 106.3(3) . . ?
O1 C56 H56A 110.5 . . ?
C55 C56 H56A 110.5 . . ?
O1 C56 H56B 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C60 O2 C57 106.2(2) . . ?
O2 C57 C58 108.1(2) . . ?
O2 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
O2 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C57 C58 C59 102.1(2) . . ?
C57 C58 H58A 111.4 . . ?
C59 C58 H58A 111.4 . . ?
C57 C58 H58B 111.4 . . ?
C59 C58 H58B 111.4 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 102.1(2) . . ?
C60 C59 H59A 111.4 . . ?
C58 C59 H59A 111.4 . . ?
C60 C59 H59B 111.4 . . ?
C58 C59 H59B 111.4 . . ?
H59A C59 H59B 109.2 . . ?
O2 C60 C59 112.3(3) . . ?
O2 C60 H60A 109.2 . . ?
C59 C60 H60A 109.2 . . ?
O2 C60 H60B 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C64 O3 C61 103.3(2) . . ?
O3 C61 C62 109.1(2) . . ?
O3 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
O3 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 C63 102.0(2) . . ?
C61 C62 H62A 111.4 . . ?
C63 C62 H62A 111.4 . . ?
C61 C62 H62B 111.4 . . ?
C63 C62 H62B 111.4 . . ?
H62A C62 H62B 109.2 . . ?
C64 C63 C62 102.4(2) . . ?
C64 C63 H63A 111.3 . . ?
C62 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
C62 C63 H63B 111.3 . . ?
H63A C63 H63B 109.2 . . ?
O3 C64 C63 107.8(2) . . ?
O3 C64 H64A 110.1 . . ?
C63 C64 H64A 110.1 . . ?
O3 C64 H64B 110.1 . . ?
C63 C64 H64B 110.1 . . ?
H64A C64 H64B 108.5 . . ?
C65A O4A C68A 103.7(4) . . ?
O4A C65A C66A 106.4(3) . . ?
O4A C65A H65A 110.4 . . ?
C66A C65A H65A 110.4 . . ?
O4A C65A H65B 110.4 . . ?
C66A C65A H65B 110.4 . . ?
H65A C65A H65B 108.6 . . ?
C65A C66A C67A 101.9(4) . . ?
C65A C66A H66A 111.4 . . ?
C67A C66A H66A 111.4 . . ?
C65A C66A H66B 111.4 . . ?
C67A C66A H66B 111.4 . . ?
H66A C66A H66B 109.3 . . ?
C68A C67A C66A 104.1(5) . . ?
C68A C67A H67A 110.9 . . ?
C66A C67A H67A 110.9 . . ?
C68A C67A H67B 110.9 . . ?
C66A C67A H67B 110.9 . . ?
H67A C67A H67B 109.0 . . ?
O4A C68A C67A 105.8(4) . . ?
O4A C68A H68A 110.6 . . ?
C67A C68A H68A 110.6 . . ?
O4A C68A H68B 110.6 . . ?
C67A C68A H68B 110.6 . . ?
H68A C68A H68B 108.7 . . ?
C68B O4B C65B 103.1(5) . . ?
O4B C65B C66B 108.2(5) . . ?
O4B C65B H65C 110.1 . . ?
C66B C65B H65C 110.1 . . ?
O4B C65B H65D 110.1 . . ?
C66B C65B H65D 110.1 . . ?
H65C C65B H65D 108.4 . . ?
C65B C66B C67B 105.8(6) . . ?
C65B C66B H66C 110.6 . . ?
C67B C66B H66C 110.6 . . ?
C65B C66B H66D 110.6 . . ?
C67B C66B H66D 110.6 . . ?
H66C C66B H66D 108.7 . . ?
C66B C67B C68B 101.4(6) . . ?
C66B C67B H67C 111.5 . . ?
C68B C67B H67C 111.5 . . ?
C66B C67B H67D 111.5 . . ?
C68B C67B H67D 111.5 . . ?
H67C C67B H67D 109.3 . . ?
O4B C68B C67B 108.3(6) . . ?
O4B C68B H68C 110.0 . . ?
C67B C68B H68C 110.0 . . ?
O4B C68B H68D 110.0 . . ?
C67B C68B H68D 110.0 . . ?
H68C C68B H68D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si4 N1 C23 -3.49(8) . . . . ?
Se1 Si4 N1 C23 105.86(7) . . . . ?
Si1 Si4 N1 C23 -119.28(7) . . . . ?
N2 Si4 N1 C30 -164.80(15) . . . . ?
Se1 Si4 N1 C30 -55.45(15) . . . . ?
C23 Si4 N1 C30 -161.31(18) . . . . ?
Si1 Si4 N1 C30 79.41(14) . . . . ?
N1 Si4 N2 C23 3.50(8) . . . . ?
Se1 Si4 N2 C23 -108.43(7) . . . . ?
Si1 Si4 N2 C23 106.51(7) . . . . ?
N1 Si4 N2 C34 165.91(14) . . . . ?
Se1 Si4 N2 C34 53.98(13) . . . . ?
C23 Si4 N2 C34 162.41(17) . . . . ?
Si1 Si4 N2 C34 -91.07(13) . . . . ?
N4 Si5 N3 C38 3.70(9) . . . . ?
Se2 Si5 N3 C38 -108.76(8) . . . . ?
Si1 Si5 N3 C38 107.57(8) . . . . ?
N4 Si5 N3 C45 161.96(15) . . . . ?
Se2 Si5 N3 C45 49.50(14) . . . . ?
C38 Si5 N3 C45 158.27(18) . . . . ?
Si1 Si5 N3 C45 -94.16(13) . . . . ?
N3 Si5 N4 C38 -3.70(9) . . . . ?
Se2 Si5 N4 C38 106.07(9) . . . . ?
Si1 Si5 N4 C38 -118.18(8) . . . . ?
N3 Si5 N4 C49 -174.47(18) . . . . ?
Se2 Si5 N4 C49 -64.70(17) . . . . ?
C38 Si5 N4 C49 -170.8(2) . . . . ?
Si1 Si5 N4 C49 71.05(17) . . . . ?
C17 Si2 C1 C2 157.09(11) . . . . ?
C19 Si2 C1 C2 -83.33(13) . . . . ?
C18 Si2 C1 C2 41.27(13) . . . . ?
C17 Si2 C1 Si1 -16.60(11) . . . . ?
C19 Si2 C1 Si1 102.98(10) . . . . ?
C18 Si2 C1 Si1 -132.42(9) . . . . ?
C4 Si1 C1 C2 0.37(10) . . . . ?
Si4 Si1 C1 C2 116.55(8) . . . . ?
Si5 Si1 C1 C2 -110.02(9) . . . . ?
C4 Si1 C1 Si2 174.93(9) . . . . ?
Si4 Si1 C1 Si2 -68.89(9) . . . . ?
Si5 Si1 C1 Si2 64.54(10) . . . . ?
Si2 C1 C2 C5 3.95(19) . . . . ?
Si1 C1 C2 C5 179.01(10) . . . . ?
Si2 C1 C2 C3 -175.26(9) . . . . ?
Si1 C1 C2 C3 -0.20(14) . . . . ?
C1 C2 C3 C4 -0.17(18) . . . . ?
C5 C2 C3 C4 -179.41(12) . . . . ?
C1 C2 C3 C11 -179.37(12) . . . . ?
C5 C2 C3 C11 1.39(18) . . . . ?
C11 C3 C4 Si3 3.41(19) . . . . ?
C2 C3 C4 Si3 -175.74(9) . . . . ?
C11 C3 C4 Si1 179.58(11) . . . . ?
C2 C3 C4 Si1 0.43(14) . . . . ?
C20 Si3 C4 C3 156.17(12) . . . . ?
C21 Si3 C4 C3 -85.29(13) . . . . ?
C22 Si3 C4 C3 38.07(14) . . . . ?
C20 Si3 C4 Si1 -19.02(11) . . . . ?
C21 Si3 C4 Si1 99.52(10) . . . . ?
C22 Si3 C4 Si1 -137.12(10) . . . . ?
C1 Si1 C4 C3 -0.45(10) . . . . ?
Si4 Si1 C4 C3 -108.85(9) . . . . ?
Si5 Si1 C4 C3 117.07(8) . . . . ?
C1 Si1 C4 Si3 175.44(9) . . . . ?
Si4 Si1 C4 Si3 67.04(9) . . . . ?
Si5 Si1 C4 Si3 -67.04(9) . . . . ?
C1 C2 C5 C10 66.37(18) . . . . ?
C3 C2 C5 C10 -114.43(14) . . . . ?
C1 C2 C5 C6 -111.14(16) . . . . ?
C3 C2 C5 C6 68.06(17) . . . . ?
C10 C5 C6 C7 -2.8(2) . . . . ?
C2 C5 C6 C7 174.81(13) . . . . ?
C5 C6 C7 C8 1.9(2) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C6 C5 C10 C9 1.8(2) . . . . ?
C2 C5 C10 C9 -175.78(13) . . . . ?
C8 C9 C10 C5 0.1(2) . . . . ?
C4 C3 C11 C12 67.98(19) . . . . ?
C2 C3 C11 C12 -112.87(14) . . . . ?
C4 C3 C11 C16 -111.50(16) . . . . ?
C2 C3 C11 C16 67.65(17) . . . . ?
C16 C11 C12 C13 0.7(2) . . . . ?
C3 C11 C12 C13 -178.79(13) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C14 C15 C16 C11 1.1(2) . . . . ?
C12 C11 C16 C15 -1.3(2) . . . . ?
C3 C11 C16 C15 178.23(13) . . . . ?
C34 N2 C23 N1 -168.53(12) . . . . ?
Si4 N2 C23 N1 -4.76(10) . . . . ?
C34 N2 C23 C24 12.7(2) . . . . ?
Si4 N2 C23 C24 176.48(12) . . . . ?
C34 N2 C23 Si4 -163.78(16) . . . . ?
C30 N1 C23 N2 168.05(13) . . . . ?
Si4 N1 C23 N2 4.74(10) . . . . ?
C30 N1 C23 C24 -13.2(2) . . . . ?
Si4 N1 C23 C24 -176.50(12) . . . . ?
C30 N1 C23 Si4 163.31(17) . . . . ?
N2 C23 C24 C29 -82.48(18) . . . . ?
N1 C23 C24 C29 99.00(17) . . . . ?
N2 C23 C24 C25 95.79(17) . . . . ?
N1 C23 C24 C25 -82.74(18) . . . . ?
C29 C24 C25 C26 1.4(2) . . . . ?
C23 C24 C25 C26 -176.93(14) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C26 C27 C28 C29 1.3(3) . . . . ?
C27 C28 C29 C24 -0.1(3) . . . . ?
C25 C24 C29 C28 -1.2(2) . . . . ?
C23 C24 C29 C28 177.04(14) . . . . ?
C23 N1 C30 C33B -34.4(6) . . . . ?
Si4 N1 C30 C33B 120.9(6) . . . . ?
C23 N1 C30 C32A 56.6(2) . . . . ?
Si4 N1 C30 C32A -148.03(15) . . . . ?
C23 N1 C30 C31A 177.84(19) . . . . ?
Si4 N1 C30 C31A -26.8(2) . . . . ?
C23 N1 C30 C31B -162.0(6) . . . . ?
Si4 N1 C30 C31B -6.7(6) . . . . ?
C23 N1 C30 C33A -66.1(2) . . . . ?
Si4 N1 C30 C33A 89.18(18) . . . . ?
C23 N1 C30 C32B 85.5(5) . . . . ?
Si4 N1 C30 C32B -119.2(5) . . . . ?
C23 N2 C34 C35 -171.40(13) . . . . ?
Si4 N2 C34 C35 32.10(17) . . . . ?
C23 N2 C34 C37 -51.89(19) . . . . ?
Si4 N2 C34 C37 151.61(11) . . . . ?
C23 N2 C34 C36 71.55(18) . . . . ?
Si4 N2 C34 C36 -84.95(16) . . . . ?
C49 N4 C38 N3 176.90(15) . . . . ?
Si5 N4 C38 N3 5.02(12) . . . . ?
C49 N4 C38 C39 -3.6(3) . . . . ?
Si5 N4 C38 C39 -175.45(13) . . . . ?
C49 N4 C38 Si5 171.9(2) . . . . ?
C45 N3 C38 N4 -165.06(14) . . . . ?
Si5 N3 C38 N4 -5.04(12) . . . . ?
C45 N3 C38 C39 15.4(2) . . . . ?
Si5 N3 C38 C39 175.44(13) . . . . ?
C45 N3 C38 Si5 -160.02(17) . . . . ?
N4 C38 C39 C40 89.17(19) . . . . ?
N3 C38 C39 C40 -91.40(19) . . . . ?
N4 C38 C39 C44 -90.1(2) . . . . ?
N3 C38 C39 C44 89.32(19) . . . . ?
C44 C39 C40 C41 0.0(2) . . . . ?
C38 C39 C40 C41 -179.32(14) . . . . ?
C39 C40 C41 C42 0.3(2) . . . . ?
C40 C41 C42 C43 -0.4(3) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 C39 -0.1(3) . . . . ?
C40 C39 C44 C43 -0.1(2) . . . . ?
C38 C39 C44 C43 179.23(15) . . . . ?
C38 N3 C45 C46 -171.71(14) . . . . ?
Si5 N3 C45 C46 37.19(18) . . . . ?
C38 N3 C45 C48 -51.9(2) . . . . ?
Si5 N3 C45 C48 157.00(12) . . . . ?
C38 N3 C45 C47 70.65(18) . . . . ?
Si5 N3 C45 C47 -80.45(16) . . . . ?
C38 N4 C49 C51B 82.2(3) . . . . ?
Si5 N4 C49 C51B -110.0(3) . . . . ?
C38 N4 C49 C52A -72.8(3) . . . . ?
Si5 N4 C49 C52A 95.0(3) . . . . ?
C38 N4 C49 C50A 163.3(2) . . . . ?
Si5 N4 C49 C50A -28.9(3) . . . . ?
C38 N4 C49 C52B -47.2(4) . . . . ?
Si5 N4 C49 C52B 120.6(3) . . . . ?
C38 N4 C49 C51A 47.6(3) . . . . ?
Si5 N4 C49 C51A -144.6(2) . . . . ?
C38 N4 C49 C50B -160.5(3) . . . . ?
Si5 N4 C49 C50B 7.3(3) . . . . ?
C56 O1 C53 C54 15.5(3) . . . . ?
O1 C53 C54 C55 -28.3(4) . . . . ?
C53 C54 C55 C56 30.4(5) . . . . ?
C53 O1 C56 C55 4.2(4) . . . . ?
C54 C55 C56 O1 -22.2(5) . . . . ?
C60 O2 C57 C58 -17.2(4) . . . . ?
O2 C57 C58 C59 28.9(3) . . . . ?
C57 C58 C59 C60 -28.7(4) . . . . ?
C57 O2 C60 C59 -2.7(5) . . . . ?
C58 C59 C60 O2 20.4(5) . . . . ?
C64 O3 C61 C62 38.2(3) . . . . ?
O3 C61 C62 C63 -21.5(3) . . . . ?
C61 C62 C63 C64 -1.9(3) . . . . ?
C61 O3 C64 C63 -39.0(2) . . . . ?
C62 C63 C64 O3 25.1(3) . . . . ?
C68A O4A C65A C66A 42.6(4) . . . . ?
O4A C65A C66A C67A -26.6(4) . . . . ?
C65A C66A C67A C68A 1.9(5) . . . . ?
C65A O4A C68A C67A -40.9(5) . . . . ?
C66A C67A C68A O4A 23.2(5) . . . . ?
C68B O4B C65B C66B 37.3(7) . . . . ?
O4B C65B C66B C67B -27.7(7) . . . . ?
C65B C66B C67B C68B 7.2(7) . . . . ?
C65B O4B C68B C67B -32.0(7) . . . . ?
C66B C67B C68B O4B 15.3(8) . . . . ?

_refine_diff_density_max         1.372
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.065

