# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_jh050321m1_a
_database_code_depnum_ccdc_archive 'CCDC 2154218'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H70 K N5 Si11'
_chemical_formula_weight         1029.15

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.5664(5)
_cell_length_b                   18.7250(6)
_cell_length_c                   19.2084(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.860(2)
_cell_angle_gamma                90
_cell_volume                     5498.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.30

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.204
_exptl_absorpt_coefficient_mu    0.372
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61109
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.532
_diffrn_reflns_theta_max         27.324
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12327
_reflns_number_gt                9063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²+3.9148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12327
_refine_ls_number_parameters     599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1621
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.500000 0.500000 0.000000 0.0506(3) Uani 1 2 d S . P . .
K2 K 0.52083(10) 0.47222(9) 0.49174(7) 0.0403(3) Uani 0.5 1 d . . P B .
Si1 Si 0.46860(5) 0.57428(5) 0.34205(4) 0.0303(2) Uani 1 1 d . . . . .
Si2 Si 0.36990(5) 0.55993(4) 0.23923(4) 0.02593(18) Uani 1 1 d . . . . .
Si3 Si 0.45434(5) 0.55244(5) 0.15393(4) 0.02609(18) Uani 1 1 d . . . . .
Si4 Si 0.51411(5) 0.63812(4) 0.24582(4) 0.02529(18) Uani 1 1 d . . . . .
Si5 Si 0.64897(5) 0.57400(4) 0.25920(4) 0.02228(17) Uani 1 1 d . . . . .
Si6 Si 0.52925(5) 0.49816(4) 0.26190(4) 0.02456(17) Uani 1 1 d . . . . .
Si7 Si 0.18033(5) 0.55820(5) 0.14803(4) 0.02796(18) Uani 1 1 d . . . . .
Si8 Si 0.43875(6) 0.77783(5) 0.16141(5) 0.0370(2) Uani 1 1 d . . . . .
Si9 Si 0.72269(5) 0.64445(4) 0.13847(4) 0.02621(18) Uani 1 1 d . . . . .
Si10 Si 0.84620(5) 0.57544(5) 0.35273(4) 0.02651(18) Uani 1 1 d . . . . .
Si11 Si 0.46584(6) 0.34336(5) 0.22296(5) 0.0345(2) Uani 1 1 d . . . . .
N1 N 0.25638(15) 0.56272(13) 0.22860(12) 0.0253(5) Uani 1 1 d . . . . .
N2 N 0.49080(16) 0.72971(14) 0.23542(12) 0.0291(5) Uani 1 1 d . . . . .
N3 N 0.69947(15) 0.56709(12) 0.18363(11) 0.0231(5) Uani 1 1 d . . . . .
N4 N 0.73219(14) 0.58591(13) 0.33377(11) 0.0229(5) Uani 1 1 d . . . . .
N5 N 0.52923(15) 0.40550(14) 0.27719(12) 0.0276(5) Uani 1 1 d . . . . .
C1 C 0.22060(18) 0.57590(16) 0.29069(14) 0.0271(6) Uani 1 1 d . . . . .
C2 C 0.1959(2) 0.51905(19) 0.32855(16) 0.0373(7) Uani 1 1 d . . . . .
H2 H 0.205637 0.471523 0.314565 0.045 Uiso 1 1 calc R U . . .
C3 C 0.1570(2) 0.5310(2) 0.38669(18) 0.0457(9) Uani 1 1 d . . . . .
H3 H 0.140083 0.491473 0.412064 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1429(2) 0.5981(2) 0.40779(17) 0.0464(9) Uani 1 1 d . . . . .
H4 H 0.115423 0.605784 0.447334 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1688(2) 0.6556(2) 0.37121(18) 0.0475(9) Uani 1 1 d . . . . .
H5 H 0.159755 0.702899 0.386172 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2076(2) 0.64442(19) 0.31313(16) 0.0373(7) Uani 1 1 d . . . . .
H6 H 0.225486 0.684097 0.288509 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2127(2) 0.48650(19) 0.09099(16) 0.0386(7) Uani 1 1 d . . . . .
H7A H 0.274134 0.492907 0.087057 0.058 Uiso 1 1 calc R U . . .
H7B H 0.175796 0.489032 0.043731 0.058 Uiso 1 1 calc R U . . .
H7C H 0.205376 0.439805 0.112155 0.058 Uiso 1 1 calc R U . . .
C8 C 0.1732(3) 0.6464(2) 0.10296(19) 0.0507(10) Uani 1 1 d . . . . .
H8A H 0.155414 0.682823 0.134042 0.076 Uiso 1 1 calc R U . . .
H8B H 0.129971 0.643984 0.058759 0.076 Uiso 1 1 calc R U . . .
H8C H 0.230470 0.658944 0.092295 0.076 Uiso 1 1 calc R U . . .
C9 C 0.0708(2) 0.5374(2) 0.16681(18) 0.0443(8) Uani 1 1 d . . . . .
H9A H 0.072518 0.491187 0.190918 0.066 Uiso 1 1 calc R U . . .
H9B H 0.028237 0.535424 0.122192 0.066 Uiso 1 1 calc R U . . .
H9C H 0.053502 0.574693 0.197264 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4974(2) 0.77267(17) 0.29903(15) 0.0330(7) Uani 1 1 d . . . . .
C11 C 0.5602(2) 0.82545(18) 0.31380(18) 0.0390(7) Uani 1 1 d . . . . .
H11 H 0.602313 0.830884 0.284281 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5622(3) 0.8703(2) 0.3710(2) 0.0492(9) Uani 1 1 d . . . . .
H12 H 0.604902 0.907116 0.380151 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5025(3) 0.8620(2) 0.4150(2) 0.0535(10) Uani 1 1 d . . . . .
H13 H 0.503991 0.893027 0.454279 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4413(3) 0.8091(2) 0.40208(19) 0.0510(10) Uani 1 1 d . . . . .
H14 H 0.400791 0.802826 0.432913 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4381(2) 0.7643(2) 0.34387(17) 0.0432(8) Uani 1 1 d . . . . .
H15 H 0.394987 0.727873 0.334807 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4031(2) 0.7235(2) 0.08069(17) 0.0438(8) Uani 1 1 d . . . . .
H16A H 0.453853 0.711598 0.059557 0.066 Uiso 1 1 calc R U . . .
H16B H 0.360724 0.750607 0.046532 0.066 Uiso 1 1 calc R U . . .
H16C H 0.375678 0.679350 0.093249 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3385(3) 0.8183(3) 0.1834(2) 0.0681(14) Uani 1 1 d . . . . .
H17A H 0.302225 0.780797 0.198736 0.102 Uiso 1 1 calc R U . . .
H17B H 0.305446 0.842244 0.141379 0.102 Uiso 1 1 calc R U . . .
H17C H 0.354725 0.853143 0.221636 0.102 Uiso 1 1 calc R U . . .
C18 C 0.5110(4) 0.8487(3) 0.1373(3) 0.0822(17) Uani 1 1 d . . . . .
H18A H 0.523203 0.883888 0.175659 0.123 Uiso 1 1 calc R U . . .
H18B H 0.482014 0.872332 0.093609 0.123 Uiso 1 1 calc R U . . .
H18C H 0.566078 0.827399 0.129818 0.123 Uiso 1 1 calc R U . . .
C19 C 0.70351(17) 0.49912(15) 0.15303(14) 0.0245(6) Uani 1 1 d . . . . .
C20 C 0.69644(18) 0.48925(16) 0.07993(14) 0.0278(6) Uani 1 1 d . . . . .
H20 H 0.691192 0.529649 0.049512 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6970(2) 0.42123(17) 0.05130(16) 0.0332(7) Uani 1 1 d . . . . .
H21 H 0.692586 0.415885 0.001572 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7037(2) 0.36148(18) 0.09350(17) 0.0361(7) Uani 1 1 d . . . . .
H22 H 0.701922 0.315010 0.073421 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7133(2) 0.37076(17) 0.16600(17) 0.0351(7) Uani 1 1 d . . . . .
H23 H 0.719382 0.330082 0.196078 0.042 Uiso 1 1 calc R U . . .
C24 C 0.71408(19) 0.43817(16) 0.19546(15) 0.0296(6) Uani 1 1 d . . . . .
H24 H 0.721983 0.443044 0.245494 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6333(2) 0.66697(19) 0.06281(16) 0.0393(8) Uani 1 1 d . . . . .
H25A H 0.641932 0.640571 0.020600 0.059 Uiso 1 1 calc R U . . .
H25B H 0.634154 0.718367 0.053346 0.059 Uiso 1 1 calc R U . . .
H25C H 0.576850 0.653819 0.074627 0.059 Uiso 1 1 calc R U . . .
C26 C 0.8255(2) 0.63561(19) 0.10244(17) 0.0389(7) Uani 1 1 d . . . . .
H26A H 0.875826 0.646820 0.139740 0.058 Uiso 1 1 calc R U . . .
H26B H 0.823794 0.668788 0.062746 0.058 Uiso 1 1 calc R U . . .
H26C H 0.830738 0.586578 0.085900 0.058 Uiso 1 1 calc R U . . .
C27 C 0.7315(2) 0.71946(16) 0.20217(15) 0.0318(6) Uani 1 1 d . . . . .
H27A H 0.674051 0.728892 0.214044 0.048 Uiso 1 1 calc R U . . .
H27B H 0.752018 0.762230 0.180842 0.048 Uiso 1 1 calc R U . . .
H27C H 0.773166 0.706965 0.245353 0.048 Uiso 1 1 calc R U . . .
C28 C 0.70201(17) 0.61132(16) 0.39591(13) 0.0242(6) Uani 1 1 d . . . . .
C29 C 0.69751(19) 0.56644(17) 0.45224(15) 0.0313(6) Uani 1 1 d . . . . .
H29 H 0.707704 0.516703 0.448350 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6779(2) 0.5943(2) 0.51499(15) 0.0366(7) Uani 1 1 d . . . . .
H30 H 0.676580 0.563776 0.554248 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6606(2) 0.6659(2) 0.51984(16) 0.0379(8) Uani 1 1 d . . . . .
H31 H 0.648386 0.684928 0.562762 0.046 Uiso 1 1 calc R U . . .
C32 C 0.6610(2) 0.70961(19) 0.46311(16) 0.0363(7) Uani 1 1 d . . . . .
H32 H 0.646382 0.758656 0.465952 0.044 Uiso 1 1 calc R U . . .
C33 C 0.68245(18) 0.68289(17) 0.40140(15) 0.0295(6) Uani 1 1 d . . . . .
H33 H 0.683757 0.713963 0.362525 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8952(2) 0.5556(2) 0.27542(16) 0.0402(8) Uani 1 1 d . . . . .
H34A H 0.867955 0.512690 0.251725 0.060 Uiso 1 1 calc R U . . .
H34B H 0.958110 0.547559 0.290737 0.060 Uiso 1 1 calc R U . . .
H34C H 0.885694 0.596012 0.242417 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8799(2) 0.5028(2) 0.4179(2) 0.0562(11) Uani 1 1 d . . . . .
H35A H 0.865362 0.516148 0.463655 0.084 Uiso 1 1 calc R U . . .
H35B H 0.943096 0.495060 0.423648 0.084 Uiso 1 1 calc R U . . .
H35C H 0.848958 0.458684 0.400877 0.084 Uiso 1 1 calc R U . . .
C36 C 0.8951(2) 0.6590(2) 0.3962(2) 0.0552(11) Uani 1 1 d . . . . .
H36A H 0.875317 0.700020 0.365635 0.083 Uiso 1 1 calc R U . . .
H36B H 0.959072 0.655842 0.403783 0.083 Uiso 1 1 calc R U . . .
H36C H 0.876729 0.665053 0.441864 0.083 Uiso 1 1 calc R U . . .
C37 C 0.5663(2) 0.38390(18) 0.34789(15) 0.0333(7) Uani 1 1 d . . . . .
C38 C 0.6528(2) 0.3866(2) 0.37368(18) 0.0458(9) Uani 1 1 d . . . . .
H38 H 0.690519 0.403972 0.343986 0.055 Uiso 1 1 calc R U . . .
C39 C 0.6888(2) 0.3651(2) 0.44156(18) 0.0455(9) Uani 1 1 d . . . . .
H39 H 0.750283 0.368377 0.457277 0.055 Uiso 1 1 calc R U . . .
C40 C 0.6399(3) 0.3400(3) 0.48538(19) 0.0604(12) Uani 1 1 d . . . . .
H40 H 0.658512 0.341220 0.535390 0.072 Uiso 1 1 calc R U . A 1
C41 C 0.5517(5) 0.3091(5) 0.4505(4) 0.043(2) Uani 0.505(9) 1 d . . P B 1
H41 H 0.522801 0.274116 0.473525 0.052 Uiso 0.505(9) 1 calc R U P B 1
C42 C 0.5162(4) 0.3342(5) 0.3844(4) 0.038(2) Uani 0.505(9) 1 d . . P B 1
H42 H 0.459276 0.319558 0.361982 0.045 Uiso 0.505(9) 1 calc R U P B 1
C41A C 0.5553(4) 0.3645(4) 0.4703(3) 0.037(2) Uani 0.495(9) 1 d . . P B 2
H41A H 0.522289 0.367439 0.507103 0.044 Uiso 0.495(9) 1 calc R U P B 2
C42A C 0.5173(4) 0.3850(4) 0.4020(3) 0.0310(18) Uani 0.495(9) 1 d . . P B 2
H42A H 0.457904 0.399740 0.391928 0.037 Uiso 0.495(9) 1 calc R U P B 2
C43 C 0.5091(3) 0.2528(2) 0.2498(3) 0.0640(12) Uani 1 1 d . . . . .
H43A H 0.572496 0.252031 0.251907 0.096 Uiso 1 1 calc R U . . .
H43B H 0.481142 0.217563 0.215025 0.096 Uiso 1 1 calc R U . . .
H43C H 0.496455 0.241031 0.296543 0.096 Uiso 1 1 calc R U . . .
C44 C 0.3484(2) 0.3484(2) 0.2306(2) 0.0539(10) Uani 1 1 d . . . . .
H44A H 0.341365 0.329888 0.276921 0.081 Uiso 1 1 calc R U . . .
H44B H 0.313329 0.319696 0.192987 0.081 Uiso 1 1 calc R U . . .
H44C H 0.328867 0.398184 0.225923 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4727(2) 0.3595(2) 0.12878(18) 0.0454(9) Uani 1 1 d . . . . .
H45A H 0.435583 0.400301 0.110750 0.068 Uiso 1 1 calc R U . . .
H45B H 0.452638 0.316988 0.100672 0.068 Uiso 1 1 calc R U . . .
H45C H 0.533410 0.369889 0.125222 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 C20 3.159(3) 3_665 ?
K1 C20 3.159(3) . ?
K1 Si3 3.3172(7) 3_665 ?
K1 Si3 3.3172(7) . ?
K1 C21 3.378(3) 3_665 ?
K1 C21 3.378(3) . ?
K2 K2 1.297(3) 3_666 ?
K2 C41A 2.147(8) . ?
K2 C42A 2.368(8) . ?
K2 C40 3.108(5) . ?
K2 C41 3.214(9) . ?
K2 Si1 3.2833(15) 3_666 ?
K2 C42 3.299(9) . ?
K2 C30 3.315(4) 3_666 ?
K2 C30 3.316(4) . ?
K2 C41A 3.407(8) 3_666 ?
K2 C37 3.407(3) . ?
K2 Si1 3.4206(16) . ?
Si1 Si2 2.2782(11) . ?
Si1 Si6 2.4168(11) . ?
Si1 Si4 2.4169(11) . ?
Si2 N1 1.741(2) . ?
Si2 Si3 2.2897(10) . ?
Si2 Si4 2.6631(11) . ?
Si2 Si6 2.6969(11) . ?
Si3 Si6 2.4048(11) . ?
Si3 Si4 2.4365(11) . ?
Si4 N2 1.756(3) . ?
Si4 Si5 2.3898(11) . ?
Si4 Si6 2.6443(12) . ?
Si5 N4 1.755(2) . ?
Si5 N3 1.781(2) . ?
Si5 Si6 2.3514(11) . ?
Si6 N5 1.760(3) . ?
Si7 N1 1.764(2) . ?
Si7 C9 1.850(3) . ?
Si7 C8 1.858(4) . ?
Si7 C7 1.862(3) . ?
Si8 N2 1.748(3) . ?
Si8 C16 1.851(3) . ?
Si8 C17 1.854(4) . ?
Si8 C18 1.855(4) . ?
Si9 N3 1.761(2) . ?
Si9 C27 1.851(3) . ?
Si9 C25 1.861(3) . ?
Si9 C26 1.866(3) . ?
Si10 N4 1.754(2) . ?
Si10 C34 1.831(3) . ?
Si10 C35 1.857(4) . ?
Si10 C36 1.867(4) . ?
Si11 N5 1.739(3) . ?
Si11 C45 1.857(4) . ?
Si11 C43 1.862(4) . ?
Si11 C44 1.863(4) . ?
N1 C1 1.430(3) . ?
N2 C10 1.450(4) . ?
N3 C19 1.408(4) . ?
N4 C28 1.443(3) . ?
N5 C37 1.430(4) . ?
C1 C6 1.381(4) . ?
C1 C2 1.384(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.351(6) . ?
C4 C5 1.387(6) . ?
C5 C6 1.381(5) . ?
C10 C11 1.381(5) . ?
C10 C15 1.385(5) . ?
C11 C12 1.380(5) . ?
C12 C13 1.377(6) . ?
C13 C14 1.365(6) . ?
C14 C15 1.391(5) . ?
C19 C24 1.394(4) . ?
C19 C20 1.400(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.374(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.382(4) . ?
C28 C29 1.382(4) . ?
C28 C33 1.383(4) . ?
C29 C30 1.399(4) . ?
C30 C31 1.373(5) . ?
C31 C32 1.364(5) . ?
C32 C33 1.384(4) . ?
C37 C38 1.344(4) . ?
C37 C42A 1.401(6) . ?
C37 C42 1.473(7) . ?
C38 C39 1.379(4) . ?
C39 C40 1.323(5) . ?
C40 C41A 1.373(8) . ?
C40 C41 1.523(9) . ?
C41 C42 1.370(9) . ?
C41A C42A 1.387(8) . ?

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
C20 K1 C20 180.0 3_665 . ?
C20 K1 Si3 86.33(5) 3_665 3_665 ?
C20 K1 Si3 93.67(5) . 3_665 ?
C20 K1 Si3 93.67(5) 3_665 . ?
C20 K1 Si3 86.33(5) . . ?
Si3 K1 Si3 180.0 3_665 . ?
C20 K1 C21 24.22(7) 3_665 3_665 ?
C20 K1 C21 155.78(7) . 3_665 ?
Si3 K1 C21 101.79(5) 3_665 3_665 ?
Si3 K1 C21 78.20(5) . 3_665 ?
C20 K1 C21 155.78(7) 3_665 . ?
C20 K1 C21 24.22(7) . . ?
Si3 K1 C21 78.21(5) 3_665 . ?
Si3 K1 C21 101.79(5) . . ?
C21 K1 C21 180.0 3_665 . ?
K2 K2 C41A 162.8(2) 3_666 . ?
K2 K2 C42A 142.0(2) 3_666 . ?
C41A K2 C42A 35.4(2) . . ?
K2 K2 C40 167.96(16) 3_666 . ?
C41A K2 C40 21.9(2) . . ?
C42A K2 C40 49.76(17) . . ?
K2 K2 C41 158.1(2) 3_666 . ?
C40 K2 C41 27.81(15) . . ?
K2 K2 Si1 84.88(11) 3_666 3_666 ?
C40 K2 Si1 84.61(7) . 3_666 ?
C41 K2 Si1 90.30(12) . 3_666 ?
K2 K2 C42 145.96(19) 3_666 . ?
C40 K2 C42 45.12(14) . . ?
C41 K2 C42 24.24(16) . . ?
Si1 K2 C42 113.04(12) 3_666 . ?
K2 K2 C30 78.76(14) 3_666 3_666 ?
C40 K2 C30 104.95(11) . 3_666 ?
C41 K2 C30 79.34(14) . 3_666 ?
Si1 K2 C30 79.26(6) 3_666 3_666 ?
C42 K2 C30 76.76(13) . 3_666 ?
K2 K2 C30 78.69(14) 3_666 . ?
C41A K2 C30 118.0(2) . . ?
C42A K2 C30 119.28(17) . . ?
C40 K2 C30 97.16(11) . . ?
C41 K2 C30 123.20(14) . . ?
Si1 K2 C30 98.70(6) 3_666 . ?
C42 K2 C30 123.57(13) . . ?
C30 K2 C30 157.45(6) 3_666 . ?
K2 K2 C41A 10.73(16) 3_666 3_666 ?
C40 K2 C41A 163.13(15) . 3_666 ?
C41 K2 C41A 168.44(18) . 3_666 ?
Si1 K2 C41A 89.18(11) 3_666 3_666 ?
C42 K2 C41A 150.38(16) . 3_666 ?
C30 K2 C41A 89.21(14) 3_666 3_666 ?
C30 K2 C41A 68.26(13) . 3_666 ?
K2 K2 C37 141.06(14) 3_666 . ?
C41A K2 C37 44.84(17) . . ?
C42A K2 C37 19.04(17) . . ?
C40 K2 C37 50.58(9) . . ?
C41 K2 C37 43.56(12) . . ?
Si1 K2 C37 132.83(7) 3_666 . ?
C42 K2 C37 25.32(12) . . ?
C30 K2 C37 96.95(9) 3_666 . ?
C30 K2 C37 100.55(8) . . ?
C41A K2 C37 137.97(12) 3_666 . ?
K2 K2 Si1 72.94(11) 3_666 . ?
C41A K2 Si1 113.09(16) . . ?
C42A K2 Si1 78.73(17) . . ?
C40 K2 Si1 117.45(8) . . ?
C41 K2 Si1 110.29(12) . . ?
Si1 K2 Si1 157.82(5) 3_666 . ?
C42 K2 Si1 86.47(12) . . ?
C30 K2 Si1 96.03(7) 3_666 . ?
C30 K2 Si1 77.31(6) . . ?
C41A K2 Si1 68.98(10) 3_666 . ?
C37 K2 Si1 69.04(6) . . ?
Si2 Si1 Si6 70.05(3) . . ?
Si2 Si1 Si4 69.04(3) . . ?
Si6 Si1 Si4 66.33(3) . . ?
Si2 Si1 K2 135.54(5) . 3_666 ?
Si6 Si1 K2 120.59(5) . 3_666 ?
Si4 Si1 K2 155.05(5) . 3_666 ?
Si2 Si1 K2 132.65(5) . . ?
Si6 Si1 K2 98.42(4) . . ?
Si4 Si1 K2 149.52(4) . . ?
K2 Si1 K2 22.18(5) 3_666 . ?
N1 Si2 Si1 127.00(8) . . ?
N1 Si2 Si3 128.66(8) . . ?
Si1 Si2 Si3 104.08(4) . . ?
N1 Si2 Si4 144.78(9) . . ?
Si1 Si2 Si4 57.94(3) . . ?
Si3 Si2 Si4 58.36(3) . . ?
N1 Si2 Si6 156.08(9) . . ?
Si1 Si2 Si6 57.39(3) . . ?
Si3 Si2 Si6 56.96(3) . . ?
Si4 Si2 Si6 59.12(3) . . ?
Si2 Si3 Si6 70.08(3) . . ?
Si2 Si3 Si4 68.51(3) . . ?
Si6 Si3 Si4 66.21(3) . . ?
Si2 Si3 K1 154.72(4) . . ?
Si6 Si3 K1 119.54(3) . . ?
Si4 Si3 K1 136.38(3) . . ?
N2 Si4 Si5 131.39(9) . . ?
N2 Si4 Si1 119.07(9) . . ?
Si5 Si4 Si1 92.71(4) . . ?
N2 Si4 Si3 121.20(9) . . ?
Si5 Si4 Si3 87.42(4) . . ?
Si1 Si4 Si3 95.82(4) . . ?
N2 Si4 Si6 173.18(9) . . ?
Si5 Si4 Si6 55.41(3) . . ?
Si1 Si4 Si6 56.83(3) . . ?
Si3 Si4 Si6 56.32(3) . . ?
N2 Si4 Si2 112.16(9) . . ?
Si5 Si4 Si2 116.38(4) . . ?
Si1 Si4 Si2 53.02(3) . . ?
Si3 Si4 Si2 53.13(3) . . ?
Si6 Si4 Si2 61.08(3) . . ?
N4 Si5 N3 107.64(11) . . ?
N4 Si5 Si6 121.66(8) . . ?
N3 Si5 Si6 116.58(8) . . ?
N4 Si5 Si4 121.49(8) . . ?
N3 Si5 Si4 117.55(8) . . ?
Si6 Si5 Si4 67.79(3) . . ?
N5 Si6 Si5 128.63(9) . . ?
N5 Si6 Si3 123.05(9) . . ?
Si5 Si6 Si3 89.04(4) . . ?
N5 Si6 Si1 117.57(8) . . ?
Si5 Si6 Si1 93.68(4) . . ?
Si3 Si6 Si1 96.66(4) . . ?
N5 Si6 Si4 173.67(8) . . ?
Si5 Si6 Si4 56.79(3) . . ?
Si3 Si6 Si4 57.47(3) . . ?
Si1 Si6 Si4 56.84(3) . . ?
N5 Si6 Si2 114.88(8) . . ?
Si5 Si6 Si2 116.49(4) . . ?
Si3 Si6 Si2 52.96(3) . . ?
Si1 Si6 Si2 52.56(3) . . ?
Si4 Si6 Si2 59.80(3) . . ?
N1 Si7 C9 109.26(13) . . ?
N1 Si7 C8 109.72(14) . . ?
C9 Si7 C8 107.54(18) . . ?
N1 Si7 C7 109.83(13) . . ?
C9 Si7 C7 108.98(16) . . ?
C8 Si7 C7 111.45(18) . . ?
N2 Si8 C16 114.69(15) . . ?
N2 Si8 C17 107.86(16) . . ?
C16 Si8 C17 106.42(18) . . ?
N2 Si8 C18 111.23(17) . . ?
C16 Si8 C18 106.6(2) . . ?
C17 Si8 C18 109.9(3) . . ?
N3 Si9 C27 107.18(12) . . ?
N3 Si9 C25 112.24(14) . . ?
C27 Si9 C25 107.21(15) . . ?
N3 Si9 C26 112.31(14) . . ?
C27 Si9 C26 110.51(15) . . ?
C25 Si9 C26 107.29(15) . . ?
N4 Si10 C34 114.45(13) . . ?
N4 Si10 C35 111.59(15) . . ?
C34 Si10 C35 106.89(17) . . ?
N4 Si10 C36 108.11(14) . . ?
C34 Si10 C36 109.58(18) . . ?
C35 Si10 C36 105.9(2) . . ?
N5 Si11 C45 110.13(14) . . ?
N5 Si11 C43 108.00(16) . . ?
C45 Si11 C43 109.5(2) . . ?
N5 Si11 C44 111.92(17) . . ?
C45 Si11 C44 107.79(18) . . ?
C43 Si11 C44 109.46(18) . . ?
C1 N1 Si2 116.98(18) . . ?
C1 N1 Si7 115.95(18) . . ?
Si2 N1 Si7 126.86(13) . . ?
C10 N2 Si8 110.34(19) . . ?
C10 N2 Si4 117.7(2) . . ?
Si8 N2 Si4 130.54(14) . . ?
C19 N3 Si9 120.57(17) . . ?
C19 N3 Si5 117.85(18) . . ?
Si9 N3 Si5 120.32(13) . . ?
C28 N4 Si10 109.83(16) . . ?
C28 N4 Si5 114.30(17) . . ?
Si10 N4 Si5 135.86(13) . . ?
C37 N5 Si11 117.5(2) . . ?
C37 N5 Si6 115.1(2) . . ?
Si11 N5 Si6 125.28(14) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 N1 121.6(3) . . ?
C2 C1 N1 119.7(3) . . ?
C1 C2 C3 120.4(3) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 C5 119.4(3) . . ?
C6 C5 C4 120.3(4) . . ?
C1 C6 C5 120.3(3) . . ?
C11 C10 C15 118.8(3) . . ?
C11 C10 N2 120.3(3) . . ?
C15 C10 N2 120.8(3) . . ?
C12 C11 C10 120.6(4) . . ?
C13 C12 C11 120.1(4) . . ?
C14 C13 C12 120.0(3) . . ?
C13 C14 C15 120.1(4) . . ?
C10 C15 C14 120.3(4) . . ?
C24 C19 C20 117.2(3) . . ?
C24 C19 N3 120.4(2) . . ?
C20 C19 N3 122.5(3) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 K1 86.76(18) . . ?
C19 C20 K1 111.42(18) . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 K1 119.5(2) . . ?
C20 C21 K1 69.02(17) . . ?
C21 C22 C23 118.2(3) . . ?
C24 C23 C22 121.2(3) . . ?
C23 C24 C19 121.1(3) . . ?
C29 C28 C33 119.0(3) . . ?
C29 C28 N4 121.3(3) . . ?
C33 C28 N4 119.6(2) . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 K2 129.76(19) . . ?
C30 C29 K2 72.00(19) . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 K2 100.1(2) . 3_666 ?
C29 C30 K2 100.3(2) . 3_666 ?
C31 C30 K2 122.2(2) . . ?
C29 C30 K2 84.3(2) . . ?
K2 C30 K2 22.55(6) 3_666 . ?
C32 C31 C30 120.1(3) . . ?
C31 C32 C33 120.3(3) . . ?
C28 C33 C32 120.5(3) . . ?
C38 C37 C42A 111.9(4) . . ?
C38 C37 N5 122.4(3) . . ?
C42A C37 N5 121.4(3) . . ?
C38 C37 C42 115.5(4) . . ?
N5 C37 C42 118.3(4) . . ?
C38 C37 K2 91.7(2) . . ?
C42A C37 K2 33.5(3) . . ?
N5 C37 K2 121.61(19) . . ?
C42 C37 K2 73.2(4) . . ?
C37 C38 C39 122.5(3) . . ?
C40 C39 C38 121.7(3) . . ?
C39 C40 C41A 113.1(4) . . ?
C39 C40 C41 115.7(4) . . ?
C39 C40 K2 99.3(3) . . ?
C41A C40 K2 35.6(4) . . ?
C41 C40 K2 80.0(4) . . ?
C42 C41 C40 116.7(6) . . ?
C42 C41 K2 81.3(5) . . ?
C40 C41 K2 72.2(4) . . ?
C41 C42 C37 120.0(6) . . ?
C41 C42 K2 74.4(5) . . ?
C37 C42 K2 81.5(4) . . ?
C40 C41A C42A 120.8(5) . . ?
C40 C41A K2 122.5(5) . . ?
C42A C41A K2 81.1(5) . . ?
C40 C41A K2 127.8(5) . 3_666 ?
K2 C41A K2 6.46(9) . 3_666 ?
C41A C42A C37 120.2(5) . . ?
C41A C42A K2 63.6(4) . . ?
C37 C42A K2 127.5(5) . . ?
C37 C42A K2 128.5(4) . 3_666 ?
K2 C42A K2 13.26(9) . 3_666 ?

_refine_diff_density_max         0.753
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_jh2104010t1_a
_database_code_depnum_ccdc_archive 'CCDC 2154220'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H79 I N5 Si11'
_chemical_formula_weight         1186.07

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'
I I -0.4742 1.8119 '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                   12.5574(5)
_cell_length_b                   13.3175(5)
_cell_length_c                   20.6076(8)
_cell_angle_alpha                91.468(2)
_cell_angle_beta                 106.579(2)
_cell_angle_gamma                110.641(2)
_cell_volume                     3060.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9737
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      31.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1242
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.189
_exptl_absorpt_coefficient_mu    0.775
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42882
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.041
_diffrn_reflns_theta_max         27.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13688
_reflns_number_gt                12545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+2.4935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13688
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.09097(2) 0.54183(2) 0.74625(2) 0.02346(5) Uani 1 1 d . . . . .
Si1 Si -0.27355(5) 0.47572(4) 0.67755(3) 0.01503(11) Uani 1 1 d . . . . .
Si2 Si -0.08509(5) 0.59580(4) 0.74207(3) 0.01574(11) Uani 1 1 d . . . . .
Si3 Si -0.16396(5) 0.52234(4) 0.82628(3) 0.01525(11) Uani 1 1 d . . . . .
Si4 Si -0.34909(5) 0.52580(4) 0.76260(3) 0.01445(11) Uani 1 1 d . . . . .
Si5 Si -0.45444(5) 0.33757(4) 0.76017(3) 0.01439(11) Uani 1 1 d . . . . .
Si6 Si -0.26371(5) 0.35227(4) 0.75522(3) 0.01454(11) Uani 1 1 d . . . . .
Si7 Si -0.00036(5) 0.78387(5) 0.66196(3) 0.02027(12) Uani 1 1 d . . . . .
Si8 Si -0.39120(5) 0.70879(5) 0.83598(3) 0.01819(12) Uani 1 1 d . . . . .
Si9 Si -0.62071(6) 0.18302(5) 0.84059(3) 0.02562(14) Uani 1 1 d . . . . .
Si10 Si -0.67698(5) 0.32924(5) 0.64395(3) 0.01819(12) Uani 1 1 d . . . . .
Si11 Si -0.18523(5) 0.18310(5) 0.69018(3) 0.01855(12) Uani 1 1 d . . . . .
N1 N -0.03878(16) 0.73219(14) 0.73336(9) 0.0182(3) Uani 1 1 d . . . . .
N2 N -0.39224(15) 0.63742(14) 0.76262(9) 0.0170(3) Uani 1 1 d . . . . .
N3 N -0.49960(16) 0.29096(14) 0.82976(9) 0.0183(3) Uani 1 1 d . . . . .
N4 N -0.56876(15) 0.27511(14) 0.68287(9) 0.0165(3) Uani 1 1 d . . . . .
N5 N -0.20064(15) 0.25509(14) 0.75674(9) 0.0169(3) Uani 1 1 d . . . . .
C2 C -0.08252(19) 0.54892(18) 0.91956(11) 0.0219(4) Uani 1 1 d . . . . .
H2A H -0.023834 0.514065 0.929246 0.033 Uiso 1 1 calc R U . . .
H2B H -0.139791 0.519472 0.944593 0.033 Uiso 1 1 calc R U . . .
H2C H -0.041004 0.627231 0.934017 0.033 Uiso 1 1 calc R U . . .
C1 C -0.34878(19) 0.44680(18) 0.58314(10) 0.0209(4) Uani 1 1 d . . . . .
H1A H -0.377582 0.504424 0.568003 0.031 Uiso 1 1 calc R U . . .
H1B H -0.416768 0.377159 0.571752 0.031 Uiso 1 1 calc R U . . .
H1C H -0.291511 0.443642 0.560070 0.031 Uiso 1 1 calc R U . . .
C3 C 0.00395(19) 0.80796(17) 0.79433(11) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.1031(2) 0.81423(19) 0.84853(12) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.143562 0.766775 0.845792 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1432(2) 0.8893(2) 0.90654(13) 0.0324(5) Uani 1 1 d . . . . .
H5 H 0.210374 0.892360 0.943599 0.039 Uiso 1 1 calc R U . . .
C6 C 0.0859(2) 0.95948(19) 0.91062(13) 0.0325(6) Uani 1 1 d . . . . .
H6 H 0.114055 1.011491 0.950154 0.039 Uiso 1 1 calc R U . . .
C7 C -0.0117(3) 0.9539(2) 0.85755(14) 0.0347(6) Uani 1 1 d . . . . .
H7 H -0.050760 1.002604 0.860117 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0537(2) 0.8776(2) 0.80009(13) 0.0288(5) Uani 1 1 d . . . . .
H8 H -0.123070 0.873063 0.764145 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0433(2) 0.90238(19) 0.64261(13) 0.0293(5) Uani 1 1 d . . . . .
H9A H -0.129470 0.881274 0.635063 0.044 Uiso 1 1 calc R U . . .
H9B H -0.024783 0.927429 0.601372 0.044 Uiso 1 1 calc R U . . .
H9C H 0.001551 0.960944 0.681174 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1639(2) 0.8264(2) 0.67844(14) 0.0313(5) Uani 1 1 d . . . . .
H10A H 0.206832 0.875123 0.721858 0.047 Uiso 1 1 calc R U . . .
H10B H 0.186001 0.864220 0.641261 0.047 Uiso 1 1 calc R U . . .
H10C H 0.185355 0.762333 0.680894 0.047 Uiso 1 1 calc R U . . .
C11 C -0.0853(2) 0.67579(19) 0.58762(12) 0.0272(5) Uani 1 1 d . . . . .
H11A H -0.065263 0.611810 0.597274 0.041 Uiso 1 1 calc R U . . .
H11B H -0.064202 0.701790 0.547196 0.041 Uiso 1 1 calc R U . . .
H11C H -0.171469 0.656567 0.579053 0.041 Uiso 1 1 calc R U . . .
C12 C -0.43364(18) 0.67351(16) 0.69885(10) 0.0173(4) Uani 1 1 d . . . . .
C13 C -0.36234(19) 0.70097(16) 0.65628(11) 0.0194(4) Uani 1 1 d . . . . .
H13 H -0.285611 0.696064 0.669795 0.023 Uiso 1 1 calc R U . . .
C14 C -0.4024(2) 0.73532(18) 0.59450(11) 0.0245(5) Uani 1 1 d . . . . .
H14 H -0.353781 0.752307 0.565415 0.029 Uiso 1 1 calc R U . . .
C15 C -0.5129(2) 0.74520(18) 0.57464(12) 0.0264(5) Uani 1 1 d . . . . .
H15 H -0.540577 0.768173 0.531949 0.032 Uiso 1 1 calc R U . . .
C16 C -0.5824(2) 0.72126(18) 0.61762(12) 0.0254(5) Uani 1 1 d . . . . .
H16 H -0.657036 0.730198 0.605076 0.030 Uiso 1 1 calc R U . . .
C17 C -0.54410(19) 0.68433(17) 0.67885(11) 0.0216(4) Uani 1 1 d . . . . .
H17 H -0.593703 0.666268 0.707391 0.026 Uiso 1 1 calc R U . . .
C18 C -0.3712(2) 0.85056(18) 0.82146(13) 0.0280(5) Uani 1 1 d . . . . .
H18A H -0.299304 0.883223 0.807733 0.042 Uiso 1 1 calc R U . . .
H18B H -0.362435 0.892475 0.863768 0.042 Uiso 1 1 calc R U . . .
H18C H -0.441447 0.850717 0.785240 0.042 Uiso 1 1 calc R U . . .
C19 C -0.2620(2) 0.71226(19) 0.90879(11) 0.0252(5) Uani 1 1 d . . . . .
H19A H -0.270260 0.638047 0.916784 0.038 Uiso 1 1 calc R U . . .
H19B H -0.260019 0.752411 0.949923 0.038 Uiso 1 1 calc R U . . .
H19C H -0.187432 0.748151 0.898143 0.038 Uiso 1 1 calc R U . . .
C20 C -0.5330(2) 0.6485(2) 0.85736(13) 0.0290(5) Uani 1 1 d . . . . .
H20A H -0.596618 0.664933 0.824907 0.043 Uiso 1 1 calc R U . . .
H20B H -0.520965 0.679013 0.903850 0.043 Uiso 1 1 calc R U . . .
H20C H -0.555898 0.569737 0.854585 0.043 Uiso 1 1 calc R U . . .
C21 C -0.41333(19) 0.34079(17) 0.89594(11) 0.0190(4) Uani 1 1 d . . . . .
C22 C -0.4186(2) 0.42799(18) 0.93184(12) 0.0245(5) Uani 1 1 d . . . . .
H22 H -0.473092 0.460803 0.910442 0.029 Uiso 1 1 calc R U . . .
C23 C -0.3446(2) 0.4672(2) 0.99868(13) 0.0335(6) Uani 1 1 d . . . . .
H23 H -0.349282 0.526529 1.022760 0.040 Uiso 1 1 calc R U . . .
C24 C -0.2652(2) 0.4215(2) 1.03031(13) 0.0379(6) Uani 1 1 d . . . . .
H24 H -0.216706 0.447343 1.076582 0.045 Uiso 1 1 calc R U . . .
C25 C -0.2560(2) 0.3376(2) 0.99452(14) 0.0351(6) Uani 1 1 d . . . . .
H25 H -0.199253 0.306936 1.015829 0.042 Uiso 1 1 calc R U . . .
C26 C -0.3292(2) 0.29773(19) 0.92763(12) 0.0265(5) Uani 1 1 d . . . . .
H26 H -0.321603 0.240417 0.903259 0.032 Uiso 1 1 calc R U . . .
C27 C -0.7500(2) 0.12283(19) 0.76222(13) 0.0278(5) Uani 1 1 d . . . . .
H27A H -0.782638 0.177708 0.745939 0.042 Uiso 1 1 calc R U . . .
H27B H -0.811930 0.061994 0.772251 0.042 Uiso 1 1 calc R U . . .
H27C H -0.723993 0.096808 0.726840 0.042 Uiso 1 1 calc R U . . .
C28 C -0.6766(3) 0.2337(3) 0.90386(18) 0.0612(11) Uani 1 1 d . . . . .
H28A H -0.616378 0.251402 0.949214 0.092 Uiso 1 1 calc R U . . .
H28B H -0.751273 0.177682 0.905199 0.092 Uiso 1 1 calc R U . . .
H28C H -0.691460 0.298876 0.890501 0.092 Uiso 1 1 calc R U . . .
C29 C -0.5702(3) 0.0721(2) 0.87330(17) 0.0496(8) Uani 1 1 d . . . . .
H29A H -0.531261 0.051498 0.843134 0.074 Uiso 1 1 calc R U . . .
H29B H -0.639752 0.009090 0.874256 0.074 Uiso 1 1 calc R U . . .
H29C H -0.513291 0.097564 0.919612 0.074 Uiso 1 1 calc R U . . .
C30 C -0.56993(18) 0.18121(16) 0.64804(11) 0.0173(4) Uani 1 1 d . . . . .
C31 C -0.54261(19) 0.10103(17) 0.68338(11) 0.0202(4) Uani 1 1 d . . . . .
H31 H -0.517139 0.111599 0.731957 0.024 Uiso 1 1 calc R U . . .
C32 C -0.5520(2) 0.00625(18) 0.64876(12) 0.0247(5) Uani 1 1 d . . . . .
H32 H -0.534310 -0.047889 0.673807 0.030 Uiso 1 1 calc R U . . .
C33 C -0.5871(2) -0.01050(19) 0.57793(13) 0.0276(5) Uani 1 1 d . . . . .
H33 H -0.594450 -0.076011 0.554283 0.033 Uiso 1 1 calc R U . . .
C34 C -0.6109(2) 0.06920(19) 0.54244(12) 0.0264(5) Uani 1 1 d . . . . .
H34 H -0.633824 0.058951 0.493919 0.032 Uiso 1 1 calc R U . . .
C35 C -0.6019(2) 0.16432(17) 0.57658(11) 0.0216(4) Uani 1 1 d . . . . .
H35 H -0.617721 0.218833 0.551164 0.026 Uiso 1 1 calc R U . . .
C36 C -0.8223(2) 0.21899(19) 0.59593(12) 0.0260(5) Uani 1 1 d . . . . .
H36A H -0.816745 0.190851 0.553119 0.039 Uiso 1 1 calc R U . . .
H36B H -0.886281 0.247712 0.585691 0.039 Uiso 1 1 calc R U . . .
H36C H -0.840318 0.160410 0.623734 0.039 Uiso 1 1 calc R U . . .
C37 C -0.6944(2) 0.40751(18) 0.71342(12) 0.0240(4) Uani 1 1 d . . . . .
H37A H -0.717212 0.359974 0.746731 0.036 Uiso 1 1 calc R U . . .
H37B H -0.756884 0.436142 0.694017 0.036 Uiso 1 1 calc R U . . .
H37C H -0.618354 0.467716 0.736192 0.036 Uiso 1 1 calc R U . . .
C38 C -0.6342(2) 0.42318(18) 0.58231(11) 0.0230(4) Uani 1 1 d . . . . .
H38A H -0.558049 0.482897 0.605669 0.034 Uiso 1 1 calc R U . . .
H38B H -0.696710 0.452305 0.564195 0.034 Uiso 1 1 calc R U . . .
H38C H -0.625381 0.383805 0.544602 0.034 Uiso 1 1 calc R U . . .
C39 C -0.14463(19) 0.23467(17) 0.82382(10) 0.0177(4) Uani 1 1 d . . . . .
C40 C -0.2052(2) 0.14694(17) 0.85112(11) 0.0210(4) Uani 1 1 d . . . . .
H40 H -0.284827 0.100586 0.825859 0.025 Uiso 1 1 calc R U . . .
C41 C -0.1507(2) 0.12623(18) 0.91503(12) 0.0248(5) Uani 1 1 d . . . . .
H41 H -0.193377 0.066356 0.933671 0.030 Uiso 1 1 calc R U . . .
C42 C -0.0344(2) 0.19228(19) 0.95181(12) 0.0262(5) Uani 1 1 d . . . . .
H42 H 0.003131 0.177949 0.995596 0.031 Uiso 1 1 calc R U . . .
C43 C 0.0269(2) 0.27960(19) 0.92428(12) 0.0263(5) Uani 1 1 d . . . . .
H43 H 0.107109 0.324976 0.949116 0.032 Uiso 1 1 calc R U . . .
C44 C -0.0279(2) 0.30090(18) 0.86110(11) 0.0228(4) Uani 1 1 d . . . . .
H44 H 0.014513 0.361444 0.842842 0.027 Uiso 1 1 calc R U . . .
C45 C -0.2485(2) 0.03472(18) 0.69217(13) 0.0274(5) Uani 1 1 d . . . . .
H45A H -0.201931 0.017169 0.734052 0.041 Uiso 1 1 calc R U . . .
H45B H -0.244844 -0.003954 0.652259 0.041 Uiso 1 1 calc R U . . .
H45C H -0.332149 0.012690 0.691239 0.041 Uiso 1 1 calc R U . . .
C46 C -0.0246(2) 0.2172(2) 0.70054(14) 0.0307(5) Uani 1 1 d . . . . .
H46A H 0.013207 0.294394 0.697801 0.046 Uiso 1 1 calc R U . . .
H46B H -0.016947 0.173961 0.664176 0.046 Uiso 1 1 calc R U . . .
H46C H 0.014915 0.201207 0.745138 0.046 Uiso 1 1 calc R U . . .
C47 C -0.2624(2) 0.2161(2) 0.60758(12) 0.0296(5) Uani 1 1 d . . . . .
H47A H -0.346801 0.198858 0.603601 0.044 Uiso 1 1 calc R U . . .
H47B H -0.257272 0.173447 0.569936 0.044 Uiso 1 1 calc R U . . .
H47C H -0.224009 0.293493 0.605464 0.044 Uiso 1 1 calc R U . . .
C49 C 0.8983(2) 0.4723(2) 0.44381(13) 0.0318(5) Uani 1 1 d . . . . .
H49 H 0.828398 0.453068 0.405179 0.038 Uiso 1 1 calc R U . . .
C50 C 0.9982(2) 0.5626(2) 0.44760(13) 0.0317(5) Uani 1 1 d . . . . .
H50 H 0.997079 0.605779 0.411620 0.038 Uiso 1 1 calc R U . . .
C48 C 0.9001(2) 0.4098(2) 0.49625(13) 0.0314(5) Uani 1 1 d . . . . .
H48 H 0.831227 0.347647 0.493719 0.038 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
I1 Si2 2.5352(6) . ?
Si1 C1 1.866(2) . ?
Si1 Si2 2.3137(8) . ?
Si1 Si6 2.3335(8) . ?
Si1 Si4 2.3982(7) . ?
Si2 N1 1.7323(18) . ?
Si2 Si3 2.3096(8) . ?
Si3 C2 1.859(2) . ?
Si3 Si4 2.3380(8) . ?
Si3 Si6 2.3720(8) . ?
Si4 N2 1.7525(18) . ?
Si4 Si5 2.3778(7) . ?
Si5 N3 1.7394(18) . ?
Si5 N4 1.7537(18) . ?
Si5 Si6 2.3653(7) . ?
Si6 N5 1.7361(17) . ?
Si7 N1 1.7592(18) . ?
Si7 C11 1.852(2) . ?
Si7 C9 1.858(2) . ?
Si7 C10 1.859(2) . ?
Si8 N2 1.7593(18) . ?
Si8 C19 1.855(2) . ?
Si8 C18 1.859(2) . ?
Si8 C20 1.862(2) . ?
Si9 N3 1.7600(18) . ?
Si9 C27 1.846(3) . ?
Si9 C28 1.860(3) . ?
Si9 C29 1.873(3) . ?
Si10 N4 1.7629(18) . ?
Si10 C37 1.857(2) . ?
Si10 C38 1.861(2) . ?
Si10 C36 1.863(2) . ?
Si11 N5 1.7472(18) . ?
Si11 C46 1.850(2) . ?
Si11 C47 1.851(2) . ?
Si11 C45 1.858(2) . ?
N1 C3 1.433(3) . ?
N2 C12 1.431(3) . ?
N3 C21 1.441(3) . ?
N4 C30 1.419(3) . ?
N5 C39 1.442(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C8 1.385(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
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 C17 1.390(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
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 C26 1.387(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.366(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.394(3) . ?
C30 C35 1.401(3) . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
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 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.383(3) . ?
C39 C44 1.389(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 C50 1.379(4) . ?
C49 C48 1.381(4) . ?
C49 H49 0.9500 . ?
C50 C48 1.382(4) 2_766 ?
C50 H50 0.9500 . ?
C48 H48 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 Si2 130.77(7) . . ?
C1 Si1 Si6 128.22(8) . . ?
Si2 Si1 Si6 90.47(3) . . ?
C1 Si1 Si4 126.81(7) . . ?
Si2 Si1 Si4 87.81(3) . . ?
Si6 Si1 Si4 75.19(2) . . ?
N1 Si2 Si3 124.28(7) . . ?
N1 Si2 Si1 120.68(7) . . ?
Si3 Si2 Si1 78.55(3) . . ?
N1 Si2 I1 106.02(6) . . ?
Si3 Si2 I1 108.54(3) . . ?
Si1 Si2 I1 117.13(3) . . ?
C2 Si3 Si2 125.99(8) . . ?
C2 Si3 Si4 132.62(8) . . ?
Si2 Si3 Si4 89.36(3) . . ?
C2 Si3 Si6 127.53(8) . . ?
Si2 Si3 Si6 89.61(3) . . ?
Si4 Si3 Si6 75.60(2) . . ?
N2 Si4 Si3 125.89(6) . . ?
N2 Si4 Si5 132.23(6) . . ?
Si3 Si4 Si5 93.92(3) . . ?
N2 Si4 Si1 123.75(6) . . ?
Si3 Si4 Si1 76.33(2) . . ?
Si5 Si4 Si1 87.28(3) . . ?
N3 Si5 N4 111.13(9) . . ?
N3 Si5 Si6 120.18(7) . . ?
N4 Si5 Si6 112.46(6) . . ?
N3 Si5 Si4 120.00(6) . . ?
N4 Si5 Si4 113.80(6) . . ?
Si6 Si5 Si4 74.99(2) . . ?
N5 Si6 Si1 127.80(6) . . ?
N5 Si6 Si5 130.68(7) . . ?
Si1 Si6 Si5 89.09(3) . . ?
N5 Si6 Si3 123.11(7) . . ?
Si1 Si6 Si3 76.92(3) . . ?
Si5 Si6 Si3 93.37(3) . . ?
N1 Si7 C11 107.66(10) . . ?
N1 Si7 C9 110.98(10) . . ?
C11 Si7 C9 108.21(12) . . ?
N1 Si7 C10 110.08(11) . . ?
C11 Si7 C10 111.06(12) . . ?
C9 Si7 C10 108.83(12) . . ?
N2 Si8 C19 108.69(10) . . ?
N2 Si8 C18 109.28(10) . . ?
C19 Si8 C18 108.25(11) . . ?
N2 Si8 C20 112.74(10) . . ?
C19 Si8 C20 110.11(11) . . ?
C18 Si8 C20 107.66(12) . . ?
N3 Si9 C27 114.68(10) . . ?
N3 Si9 C28 108.67(12) . . ?
C27 Si9 C28 106.68(15) . . ?
N3 Si9 C29 109.96(12) . . ?
C27 Si9 C29 107.55(13) . . ?
C28 Si9 C29 109.16(19) . . ?
N4 Si10 C37 106.97(10) . . ?
N4 Si10 C38 113.97(9) . . ?
C37 Si10 C38 107.58(10) . . ?
N4 Si10 C36 110.73(10) . . ?
C37 Si10 C36 110.77(11) . . ?
C38 Si10 C36 106.81(11) . . ?
N5 Si11 C46 110.11(10) . . ?
N5 Si11 C47 109.06(10) . . ?
C46 Si11 C47 110.87(12) . . ?
N5 Si11 C45 111.10(10) . . ?
C46 Si11 C45 105.58(11) . . ?
C47 Si11 C45 110.08(12) . . ?
C3 N1 Si2 117.19(14) . . ?
C3 N1 Si7 116.61(13) . . ?
Si2 N1 Si7 123.57(10) . . ?
C12 N2 Si4 118.77(13) . . ?
C12 N2 Si8 116.48(13) . . ?
Si4 N2 Si8 124.74(10) . . ?
C21 N3 Si5 115.37(13) . . ?
C21 N3 Si9 108.94(13) . . ?
Si5 N3 Si9 135.12(11) . . ?
C30 N4 Si5 118.83(14) . . ?
C30 N4 Si10 118.54(14) . . ?
Si5 N4 Si10 122.51(10) . . ?
C39 N5 Si6 115.47(13) . . ?
C39 N5 Si11 113.88(13) . . ?
Si6 N5 Si11 130.52(11) . . ?
Si3 C2 H2A 109.5 . . ?
Si3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C3 C4 118.4(2) . . ?
C8 C3 N1 119.8(2) . . ?
C4 C3 N1 121.8(2) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
Si7 C9 H9A 109.5 . . ?
Si7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si7 C10 H10A 109.5 . . ?
Si7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si7 C11 H11A 109.5 . . ?
Si7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.68(19) . . ?
C17 C12 N2 120.92(19) . . ?
C13 C12 N2 120.38(19) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
Si8 C18 H18A 109.5 . . ?
Si8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si8 C19 H19A 109.5 . . ?
Si8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si8 C20 H20A 109.5 . . ?
Si8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.4(2) . . ?
C26 C21 N3 120.8(2) . . ?
C22 C21 N3 120.7(2) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.5(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
Si9 C27 H27A 109.5 . . ?
Si9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si9 C28 H28A 109.5 . . ?
Si9 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si9 C29 H29A 109.5 . . ?
Si9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 117.53(19) . . ?
C31 C30 N4 121.38(19) . . ?
C35 C30 N4 121.07(19) . . ?
C32 C31 C30 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 120.7(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 118.9(2) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 120.9(2) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
Si10 C36 H36A 109.5 . . ?
Si10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si10 C37 H37A 109.5 . . ?
Si10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si10 C38 H38A 109.5 . . ?
Si10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 119.0(2) . . ?
C40 C39 N5 120.42(19) . . ?
C44 C39 N5 120.52(19) . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C39 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
Si11 C45 H45A 109.5 . . ?
Si11 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si11 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si11 C46 H46A 109.5 . . ?
Si11 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si11 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si11 C47 H47A 109.5 . . ?
Si11 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si11 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C49 C48 119.9(2) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C48 120.0(2) . 2_766 ?
C49 C50 H50 120.0 . . ?
C48 C50 H50 120.0 2_766 . ?
C49 C48 C50 120.1(3) . 2_766 ?
C49 C48 H48 119.9 . . ?
C50 C48 H48 119.9 2_766 . ?

_refine_diff_density_max         1.690
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_jh210708t2_a
_database_code_depnum_ccdc_archive 'CCDC 2154221'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H76 Cl5 N5 Si12'
_chemical_formula_weight         1273.49

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0493(5)
_cell_length_b                   13.4471(6)
_cell_length_c                   20.7283(9)
_cell_angle_alpha                71.982(2)
_cell_angle_beta                 84.352(2)
_cell_angle_gamma                72.0140(10)
_cell_volume                     3289.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9251
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.639
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.298
_exptl_absorpt_coefficient_mu    0.477
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43541
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.965
_diffrn_reflns_theta_max         27.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             14291
_reflns_number_gt                13411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+1.4835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14291
_refine_ls_number_parameters     673
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.58069(3) 0.41077(3) 0.91067(2) 0.01909(7) Uani 1 1 d . . . . .
Cl5 Cl 0.79288(3) 0.56365(3) 0.50792(2) 0.01993(7) Uani 1 1 d . . . . .
Cl2 Cl 0.39496(3) 0.60673(3) 0.68213(2) 0.01962(7) Uani 1 1 d . . . . .
Cl3 Cl 0.54806(3) 0.71383(3) 0.52556(2) 0.02024(7) Uani 1 1 d . . . . .
Cl4 Cl 0.75768(3) 0.79079(3) 0.54216(2) 0.02238(7) Uani 1 1 d . . . . .
Si1 Si 0.61453(3) 0.48082(3) 0.81033(2) 0.01124(7) Uani 1 1 d . . . . .
Si2 Si 0.51616(3) 0.63316(3) 0.72824(2) 0.01192(7) Uani 1 1 d . . . . .
Si3 Si 0.68515(3) 0.57788(3) 0.67888(2) 0.01116(7) Uani 1 1 d . . . . .
Si4 Si 0.77898(3) 0.52546(3) 0.78073(2) 0.01089(7) Uani 1 1 d . . . . .
Si5 Si 0.86470(3) 0.34510(3) 0.77134(2) 0.01139(7) Uani 1 1 d . . . . .
Si6 Si 0.68620(3) 0.38909(3) 0.73004(2) 0.01092(7) Uani 1 1 d . . . . .
Si7 Si 0.70037(3) 0.65907(3) 0.56394(2) 0.01280(7) Uani 1 1 d . . . . .
Si8 Si 0.34724(3) 0.79723(3) 0.78820(2) 0.01934(8) Uani 1 1 d . . . . .
Si9 Si 0.88314(3) 0.70112(3) 0.79771(2) 0.01570(8) Uani 1 1 d . . . . .
Si10 Si 1.02292(3) 0.23958(3) 0.67186(2) 0.01583(8) Uani 1 1 d . . . . .
Si11 Si 0.84372(3) 0.13561(3) 0.89557(2) 0.01884(8) Uani 1 1 d . . . . .
Si12 Si 0.49770(3) 0.29022(3) 0.72089(2) 0.01432(7) Uani 1 1 d . . . . .
N1 N 0.46228(9) 0.76131(9) 0.73854(6) 0.0152(2) Uani 1 1 d . . . . .
N2 N 0.80470(9) 0.61001(9) 0.82206(5) 0.0136(2) Uani 1 1 d . . . . .
N3 N 0.97208(8) 0.34026(9) 0.71443(6) 0.0140(2) Uani 1 1 d . . . . .
N4 N 0.90101(9) 0.23716(9) 0.84558(6) 0.0151(2) Uani 1 1 d . . . . .
N5 N 0.61996(8) 0.32335(9) 0.69638(5) 0.0128(2) Uani 1 1 d . . . . .
C1 C 0.49577(11) 0.84821(10) 0.68889(7) 0.0165(3) Uani 1 1 d . . . . .
C2 C 0.43209(13) 0.91593(12) 0.63288(8) 0.0257(3) Uani 1 1 d . . . . .
H2 H 0.365600 0.905262 0.626455 0.031 Uiso 1 1 calc R U . . .
C3 C 0.46606(14) 0.99961(13) 0.58610(8) 0.0297(3) Uani 1 1 d . . . . .
H3 H 0.421899 1.046550 0.548314 0.036 Uiso 1 1 calc R U . . .
C4 C 0.56355(13) 1.01454(12) 0.59446(8) 0.0249(3) Uani 1 1 d . . . . .
H4 H 0.586243 1.071728 0.562636 0.030 Uiso 1 1 calc R U . . .
C5 C 0.62798(12) 0.94568(11) 0.64947(8) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.695615 0.954834 0.654932 0.026 Uiso 1 1 calc R U . . .
C6 C 0.59391(11) 0.86318(11) 0.69671(7) 0.0184(3) Uani 1 1 d . . . . .
H6 H 0.638105 0.816750 0.734590 0.022 Uiso 1 1 calc R U . . .
C7 C 0.34234(13) 0.67116(13) 0.85704(8) 0.0282(3) Uani 1 1 d . . . . .
H7A H 0.331439 0.617839 0.837204 0.042 Uiso 1 1 calc R U . . .
H7B H 0.282664 0.689557 0.888001 0.042 Uiso 1 1 calc R U . . .
H7C H 0.410354 0.639733 0.882154 0.042 Uiso 1 1 calc R U . . .
C8 C 0.36008(15) 0.90502(14) 0.82268(9) 0.0344(4) Uani 1 1 d . . . . .
H8A H 0.426345 0.877467 0.849368 0.052 Uiso 1 1 calc R U . . .
H8B H 0.297883 0.924604 0.851720 0.052 Uiso 1 1 calc R U . . .
H8C H 0.362800 0.969822 0.785135 0.052 Uiso 1 1 calc R U . . .
C9 C 0.21907(12) 0.85048(14) 0.73890(10) 0.0335(4) Uani 1 1 d . . . . .
H9A H 0.217680 0.919751 0.704339 0.050 Uiso 1 1 calc R U . . .
H9B H 0.157562 0.862519 0.769680 0.050 Uiso 1 1 calc R U . . .
H9C H 0.214810 0.797088 0.716840 0.050 Uiso 1 1 calc R U . . .
C10 C 0.75717(10) 0.60267(10) 0.88887(6) 0.0143(2) Uani 1 1 d . . . . .
C11 C 0.64793(11) 0.65440(11) 0.89596(7) 0.0172(3) Uani 1 1 d . . . . .
H11 H 0.604184 0.693470 0.856820 0.021 Uiso 1 1 calc R U . . .
C12 C 0.60301(11) 0.64893(12) 0.96004(7) 0.0202(3) Uani 1 1 d . . . . .
H12 H 0.528487 0.683881 0.964572 0.024 Uiso 1 1 calc R U . . .
C13 C 0.66666(12) 0.59243(12) 1.01776(7) 0.0223(3) Uani 1 1 d . . . . .
H13 H 0.635745 0.588838 1.061571 0.027 Uiso 1 1 calc R U . . .
C14 C 0.77509(12) 0.54164(12) 1.01089(7) 0.0222(3) Uani 1 1 d . . . . .
H14 H 0.818721 0.503060 1.050131 0.027 Uiso 1 1 calc R U . . .
C15 C 0.82069(11) 0.54678(11) 0.94666(7) 0.0181(3) Uani 1 1 d . . . . .
H15 H 0.895311 0.512065 0.942286 0.022 Uiso 1 1 calc R U . . .
C16 C 0.90089(11) 0.73443(12) 0.70455(7) 0.0200(3) Uani 1 1 d . . . . .
H16A H 0.934317 0.666839 0.692139 0.030 Uiso 1 1 calc R U . . .
H16B H 0.947263 0.782492 0.689667 0.030 Uiso 1 1 calc R U . . .
H16C H 0.830488 0.771616 0.682506 0.030 Uiso 1 1 calc R U . . .
C17 C 0.81152(13) 0.82768(12) 0.82254(8) 0.0261(3) Uani 1 1 d . . . . .
H17A H 0.740042 0.860271 0.801572 0.039 Uiso 1 1 calc R U . . .
H17B H 0.853186 0.880213 0.807050 0.039 Uiso 1 1 calc R U . . .
H17C H 0.803794 0.808848 0.872006 0.039 Uiso 1 1 calc R U . . .
C18 C 1.01598(12) 0.64091(14) 0.84249(8) 0.0259(3) Uani 1 1 d . . . . .
H18A H 1.005496 0.643375 0.889502 0.039 Uiso 1 1 calc R U . . .
H18B H 1.065209 0.683071 0.819335 0.039 Uiso 1 1 calc R U . . .
H18C H 1.046741 0.564779 0.842064 0.039 Uiso 1 1 calc R U . . .
C19 C 1.02494(10) 0.42485(10) 0.69539(7) 0.0143(2) Uani 1 1 d . . . . .
C20 C 1.01614(11) 0.49583(11) 0.62962(7) 0.0170(3) Uani 1 1 d . . . . .
H20 H 0.968863 0.493397 0.598471 0.020 Uiso 1 1 calc R U . . .
C21 C 1.07566(11) 0.57030(11) 0.60888(7) 0.0192(3) Uani 1 1 d . . . . .
H21 H 1.069747 0.617342 0.563644 0.023 Uiso 1 1 calc R U . . .
C22 C 1.14370(11) 0.57580(11) 0.65434(7) 0.0197(3) Uani 1 1 d . . . . .
H22 H 1.185050 0.625925 0.640265 0.024 Uiso 1 1 calc R U . . .
C23 C 1.15076(11) 0.50752(12) 0.72045(7) 0.0200(3) Uani 1 1 d . . . . .
H23 H 1.196253 0.511973 0.751870 0.024 Uiso 1 1 calc R U . . .
C24 C 1.09185(11) 0.43251(11) 0.74124(7) 0.0176(3) Uani 1 1 d . . . . .
H24 H 1.097132 0.386395 0.786707 0.021 Uiso 1 1 calc R U . . .
C25 C 0.97633(12) 0.11789(11) 0.71740(8) 0.0218(3) Uani 1 1 d . . . . .
H25A H 1.014618 0.079986 0.760619 0.033 Uiso 1 1 calc R U . . .
H25B H 0.991223 0.068041 0.689445 0.033 Uiso 1 1 calc R U . . .
H25C H 0.898699 0.141746 0.726034 0.033 Uiso 1 1 calc R U . . .
C26 C 1.17329(11) 0.20002(13) 0.67150(8) 0.0256(3) Uani 1 1 d . . . . .
H26A H 1.197248 0.262513 0.643938 0.038 Uiso 1 1 calc R U . . .
H26B H 1.202181 0.138755 0.652316 0.038 Uiso 1 1 calc R U . . .
H26C H 1.199335 0.178045 0.718061 0.038 Uiso 1 1 calc R U . . .
C27 C 0.97522(12) 0.28943(12) 0.58248(7) 0.0222(3) Uani 1 1 d . . . . .
H27A H 0.897109 0.323867 0.581254 0.033 Uiso 1 1 calc R U . . .
H27B H 0.992355 0.227598 0.563725 0.033 Uiso 1 1 calc R U . . .
H27C H 1.011110 0.343055 0.555426 0.033 Uiso 1 1 calc R U . . .
C28 C 0.99537(11) 0.23625(11) 0.87756(7) 0.0172(3) Uani 1 1 d . . . . .
C29 C 0.98341(12) 0.29944(12) 0.92116(8) 0.0236(3) Uani 1 1 d . . . . .
H29 H 0.913791 0.343400 0.929235 0.028 Uiso 1 1 calc R U . . .
C30 C 1.07258(14) 0.29888(14) 0.95313(9) 0.0318(4) Uani 1 1 d . . . . .
H30 H 1.063677 0.342787 0.982613 0.038 Uiso 1 1 calc R U . . .
C31 C 1.17439(14) 0.23438(14) 0.94202(9) 0.0329(4) Uani 1 1 d . . . . .
H31 H 1.235280 0.234085 0.963794 0.039 Uiso 1 1 calc R U . . .
C32 C 1.18699(12) 0.17033(13) 0.89904(9) 0.0286(3) Uani 1 1 d . . . . .
H32 H 1.256578 0.125480 0.891727 0.034 Uiso 1 1 calc R U . . .
C33 C 1.09786(11) 0.17152(12) 0.86649(8) 0.0221(3) Uani 1 1 d . . . . .
H33 H 1.107016 0.128084 0.836693 0.026 Uiso 1 1 calc R U . . .
C34 C 0.79788(14) 0.15820(14) 0.97945(8) 0.0307(3) Uani 1 1 d . . . . .
H34A H 0.859116 0.158266 1.003258 0.046 Uiso 1 1 calc R U . . .
H34B H 0.768358 0.099438 1.006657 0.046 Uiso 1 1 calc R U . . .
H34C H 0.742096 0.228761 0.972482 0.046 Uiso 1 1 calc R U . . .
C35 C 0.94563(13) -0.00163(12) 0.91245(8) 0.0275(3) Uani 1 1 d . . . . .
H35A H 0.963573 -0.020885 0.869972 0.041 Uiso 1 1 calc R U . . .
H35B H 0.916107 -0.056311 0.944955 0.041 Uiso 1 1 calc R U . . .
H35C H 1.010799 0.000149 0.931316 0.041 Uiso 1 1 calc R U . . .
C36 C 0.72805(12) 0.13412(13) 0.85089(8) 0.0268(3) Uani 1 1 d . . . . .
H36A H 0.668848 0.201209 0.848135 0.040 Uiso 1 1 calc R U . . .
H36B H 0.703954 0.070455 0.875910 0.040 Uiso 1 1 calc R U . . .
H36C H 0.750262 0.129918 0.805009 0.040 Uiso 1 1 calc R U . . .
C37 C 0.66242(10) 0.30035(11) 0.63339(7) 0.0141(2) Uani 1 1 d . . . . .
C38 C 0.72342(11) 0.19513(11) 0.63354(7) 0.0182(3) Uani 1 1 d . . . . .
H38 H 0.740085 0.138607 0.675308 0.022 Uiso 1 1 calc R U . . .
C39 C 0.76024(12) 0.17220(12) 0.57265(8) 0.0227(3) Uani 1 1 d . . . . .
H39 H 0.802517 0.100448 0.573061 0.027 Uiso 1 1 calc R U . . .
C40 C 0.73510(12) 0.25413(13) 0.51167(8) 0.0250(3) Uani 1 1 d . . . . .
H40 H 0.759513 0.238439 0.470183 0.030 Uiso 1 1 calc R U . . .
C41 C 0.67442(12) 0.35885(13) 0.51113(7) 0.0237(3) Uani 1 1 d . . . . .
H41 H 0.657537 0.415010 0.469227 0.028 Uiso 1 1 calc R U . . .
C42 C 0.63796(11) 0.38233(11) 0.57177(7) 0.0186(3) Uani 1 1 d . . . . .
H42 H 0.596325 0.454403 0.571086 0.022 Uiso 1 1 calc R U . . .
C43 C 0.43760(11) 0.33239(11) 0.79740(7) 0.0170(3) Uani 1 1 d . . . . .
H43A H 0.489074 0.296252 0.834951 0.025 Uiso 1 1 calc R U . . .
H43B H 0.371360 0.311134 0.810341 0.025 Uiso 1 1 calc R U . . .
H43C H 0.420839 0.411921 0.787060 0.025 Uiso 1 1 calc R U . . .
C44 C 0.52094(12) 0.13994(12) 0.74032(8) 0.0230(3) Uani 1 1 d . . . . .
H44A H 0.541886 0.118485 0.698716 0.034 Uiso 1 1 calc R U . . .
H44B H 0.454581 0.121852 0.758510 0.034 Uiso 1 1 calc R U . . .
H44C H 0.578571 0.100551 0.773931 0.034 Uiso 1 1 calc R U . . .
C45 C 0.40161(11) 0.35636(13) 0.64872(7) 0.0221(3) Uani 1 1 d . . . . .
H45A H 0.392175 0.435268 0.633394 0.033 Uiso 1 1 calc R U . . .
H45B H 0.331960 0.343323 0.663407 0.033 Uiso 1 1 calc R U . . .
H45C H 0.430052 0.325354 0.611316 0.033 Uiso 1 1 calc R U . . .
C46 C 0.46929(14) 0.06278(14) 1.04429(9) 0.0320(3) Uani 1 1 d . . . . .
H46 H 0.447836 0.105871 1.074699 0.038 Uiso 1 1 calc R U . . .
C47 C 0.49374(13) 0.04977(14) 0.93077(8) 0.0305(3) Uani 1 1 d . . . . .
H47 H 0.489043 0.084018 0.883179 0.037 Uiso 1 1 calc R U . . .
C48 C 0.46349(14) 0.11290(14) 0.97491(9) 0.0310(3) Uani 1 1 d . . . . .
H48 H 0.438811 0.190403 0.957667 0.037 Uiso 1 1 calc R U . . .
C49 C 1.02977(13) 0.09354(13) 0.46591(8) 0.0269(3) Uani 1 1 d . . . . .
H49 H 1.050068 0.157556 0.442661 0.032 Uiso 1 1 calc R U . . .
C50 C 0.92314(13) -0.02643(13) 0.47238(8) 0.0267(3) Uani 1 1 d . . . . .
H50 H 0.870337 -0.044442 0.453452 0.032 Uiso 1 1 calc R U . . .
C51 C 0.95295(13) 0.06680(13) 0.43829(8) 0.0259(3) Uani 1 1 d . . . . .
H51 H 0.920750 0.112426 0.395984 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.0669(5) . ?
Cl5 Si7 2.0351(5) . ?
Cl2 Si2 2.0967(5) . ?
Cl3 Si7 2.0422(5) . ?
Cl4 Si7 2.0389(5) . ?
Si1 Si2 2.3215(5) . ?
Si1 Si6 2.3275(5) . ?
Si1 Si4 2.3771(5) . ?
Si1 Si3 2.8330(5) . ?
Si2 N1 1.7203(11) . ?
Si2 Si3 2.3402(5) . ?
Si3 Si7 2.3106(5) . ?
Si3 Si4 2.3471(5) . ?
Si3 Si6 2.4261(5) . ?
Si4 N2 1.7419(11) . ?
Si4 Si5 2.3969(5) . ?
Si5 N3 1.7393(11) . ?
Si5 N4 1.7424(11) . ?
Si5 Si6 2.3951(5) . ?
Si6 N5 1.7285(11) . ?
Si8 N1 1.7613(12) . ?
Si8 C8 1.8587(17) . ?
Si8 C7 1.8618(16) . ?
Si8 C9 1.8705(17) . ?
Si9 N2 1.7590(11) . ?
Si9 C16 1.8505(14) . ?
Si9 C17 1.8707(15) . ?
Si9 C18 1.8726(15) . ?
Si10 N3 1.7667(11) . ?
Si10 C27 1.8629(15) . ?
Si10 C25 1.8665(15) . ?
Si10 C26 1.8677(15) . ?
Si11 N4 1.7607(12) . ?
Si11 C36 1.8552(15) . ?
Si11 C35 1.8636(15) . ?
Si11 C34 1.8663(17) . ?
Si12 N5 1.7724(11) . ?
Si12 C45 1.8598(14) . ?
Si12 C44 1.8654(14) . ?
Si12 C43 1.8679(14) . ?
N1 C1 1.4487(16) . ?
N2 C10 1.4478(16) . ?
N3 C19 1.4417(16) . ?
N4 C28 1.4499(16) . ?
N5 C37 1.4521(16) . ?
C1 C6 1.3882(19) . ?
C1 C2 1.3914(19) . ?
C2 C3 1.397(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3907(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.3930(18) . ?
C10 C11 1.3954(18) . ?
C11 C12 1.3878(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C20 1.3933(19) . ?
C19 C24 1.3983(18) . ?
C20 C21 1.3925(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3924(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
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 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.389(2) . ?
C28 C33 1.394(2) . ?
C29 C30 1.392(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.3921(18) . ?
C37 C42 1.3932(18) . ?
C38 C39 1.396(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.380(2) 2_657 ?
C46 C48 1.385(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C51 1.387(2) . ?
C49 C50 1.388(2) 2_756 ?
C49 H49 0.9500 . ?
C50 C51 1.386(2) . ?
C50 H50 0.9500 . ?
C51 H51 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
Cl1 Si1 Si2 131.56(2) . . ?
Cl1 Si1 Si6 126.49(2) . . ?
Si2 Si1 Si6 91.770(17) . . ?
Cl1 Si1 Si4 120.104(19) . . ?
Si2 Si1 Si4 93.617(17) . . ?
Si6 Si1 Si4 77.888(15) . . ?
Cl1 Si1 Si3 172.77(2) . . ?
Si2 Si1 Si3 52.876(13) . . ?
Si6 Si1 Si3 55.037(13) . . ?
Si4 Si1 Si3 52.669(13) . . ?
N1 Si2 Cl2 105.59(4) . . ?
N1 Si2 Si1 124.47(4) . . ?
Cl2 Si2 Si1 114.724(19) . . ?
N1 Si2 Si3 123.00(4) . . ?
Cl2 Si2 Si3 112.028(19) . . ?
Si1 Si2 Si3 74.850(16) . . ?
Si7 Si3 Si2 116.670(18) . . ?
Si7 Si3 Si4 140.76(2) . . ?
Si2 Si3 Si4 93.917(17) . . ?
Si7 Si3 Si6 124.813(19) . . ?
Si2 Si3 Si6 88.878(16) . . ?
Si4 Si3 Si6 76.550(15) . . ?
Si7 Si3 Si1 165.552(18) . . ?
Si2 Si3 Si1 52.274(13) . . ?
Si4 Si3 Si1 53.639(13) . . ?
Si6 Si3 Si1 51.833(12) . . ?
N2 Si4 Si3 127.76(4) . . ?
N2 Si4 Si1 115.72(4) . . ?
Si3 Si4 Si1 73.692(15) . . ?
N2 Si4 Si5 136.55(4) . . ?
Si3 Si4 Si5 91.786(16) . . ?
Si1 Si4 Si5 89.797(16) . . ?
N3 Si5 N4 110.04(5) . . ?
N3 Si5 Si6 119.26(4) . . ?
N4 Si5 Si6 116.71(4) . . ?
N3 Si5 Si4 112.79(4) . . ?
N4 Si5 Si4 118.42(4) . . ?
Si6 Si5 Si4 76.218(15) . . ?
N5 Si6 Si1 125.14(4) . . ?
N5 Si6 Si5 134.57(4) . . ?
Si1 Si6 Si5 91.035(16) . . ?
N5 Si6 Si3 123.80(4) . . ?
Si1 Si6 Si3 73.130(15) . . ?
Si5 Si6 Si3 89.912(16) . . ?
Cl5 Si7 Cl4 105.06(2) . . ?
Cl5 Si7 Cl3 106.41(2) . . ?
Cl4 Si7 Cl3 107.46(2) . . ?
Cl5 Si7 Si3 117.64(2) . . ?
Cl4 Si7 Si3 113.47(2) . . ?
Cl3 Si7 Si3 106.233(19) . . ?
N1 Si8 C8 108.09(7) . . ?
N1 Si8 C7 107.36(6) . . ?
C8 Si8 C7 111.71(8) . . ?
N1 Si8 C9 112.87(7) . . ?
C8 Si8 C9 108.77(8) . . ?
C7 Si8 C9 108.08(8) . . ?
N2 Si9 C16 107.56(6) . . ?
N2 Si9 C17 109.17(6) . . ?
C16 Si9 C17 110.48(7) . . ?
N2 Si9 C18 111.35(6) . . ?
C16 Si9 C18 111.46(7) . . ?
C17 Si9 C18 106.82(7) . . ?
N3 Si10 C27 112.09(6) . . ?
N3 Si10 C25 108.82(6) . . ?
C27 Si10 C25 108.31(7) . . ?
N3 Si10 C26 109.04(6) . . ?
C27 Si10 C26 108.60(7) . . ?
C25 Si10 C26 109.96(7) . . ?
N4 Si11 C36 110.35(6) . . ?
N4 Si11 C35 110.04(6) . . ?
C36 Si11 C35 108.36(7) . . ?
N4 Si11 C34 111.24(7) . . ?
C36 Si11 C34 109.45(8) . . ?
C35 Si11 C34 107.31(7) . . ?
N5 Si12 C45 109.43(6) . . ?
N5 Si12 C44 110.42(6) . . ?
C45 Si12 C44 106.11(7) . . ?
N5 Si12 C43 111.53(6) . . ?
C45 Si12 C43 110.67(6) . . ?
C44 Si12 C43 108.53(6) . . ?
C1 N1 Si2 115.54(9) . . ?
C1 N1 Si8 118.39(8) . . ?
Si2 N1 Si8 123.71(7) . . ?
C10 N2 Si4 115.66(8) . . ?
C10 N2 Si9 113.37(8) . . ?
Si4 N2 Si9 130.93(7) . . ?
C19 N3 Si5 121.09(8) . . ?
C19 N3 Si10 113.62(8) . . ?
Si5 N3 Si10 125.23(6) . . ?
C28 N4 Si5 112.87(8) . . ?
C28 N4 Si11 111.61(8) . . ?
Si5 N4 Si11 135.22(7) . . ?
C37 N5 Si6 116.85(8) . . ?
C37 N5 Si12 112.12(8) . . ?
Si6 N5 Si12 130.66(6) . . ?
C6 C1 C2 119.35(13) . . ?
C6 C1 N1 119.46(12) . . ?
C2 C1 N1 121.18(12) . . ?
C1 C2 C3 119.91(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.42(14) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.66(14) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.18(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.45(13) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
Si8 C7 H7A 109.5 . . ?
Si8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si8 C8 H8A 109.5 . . ?
Si8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si8 C9 H9A 109.5 . . ?
Si8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.31(12) . . ?
C15 C10 N2 120.34(12) . . ?
C11 C10 N2 120.31(11) . . ?
C12 C11 C10 120.19(12) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.34(13) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.61(13) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.32(13) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 120.22(13) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
Si9 C16 H16A 109.5 . . ?
Si9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si9 C17 H17A 109.5 . . ?
Si9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si9 C18 H18A 109.5 . . ?
Si9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.66(12) . . ?
C20 C19 N3 120.62(11) . . ?
C24 C19 N3 120.57(12) . . ?
C21 C20 C19 120.94(12) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.00(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.45(13) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.68(13) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.21(13) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
Si10 C25 H25A 109.5 . . ?
Si10 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si10 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si10 C26 H26A 109.5 . . ?
Si10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si10 C27 H27A 109.5 . . ?
Si10 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si10 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.18(13) . . ?
C29 C28 N4 119.47(12) . . ?
C33 C28 N4 121.34(12) . . ?
C28 C29 C30 120.54(15) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.12(15) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.75(14) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.21(15) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.19(14) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
Si11 C34 H34A 109.5 . . ?
Si11 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si11 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si11 C35 H35A 109.5 . . ?
Si11 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si11 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si11 C36 H36A 109.5 . . ?
Si11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 119.24(12) . . ?
C38 C37 N5 120.49(12) . . ?
C42 C37 N5 120.19(12) . . ?
C37 C38 C39 120.37(13) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.93(13) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.02(13) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.30(14) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.14(13) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
Si12 C43 H43A 109.5 . . ?
Si12 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si12 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si12 C44 H44A 109.5 . . ?
Si12 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si12 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si12 C45 H45A 109.5 . . ?
Si12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C48 119.99(16) 2_657 . ?
C47 C46 H46 120.0 2_657 . ?
C48 C46 H46 120.0 . . ?
C46 C47 C48 120.19(15) 2_657 . ?
C46 C47 H47 119.9 2_657 . ?
C48 C47 H47 119.9 . . ?
C47 C48 C46 119.83(16) . . ?
C47 C48 H48 120.1 . . ?
C46 C48 H48 120.1 . . ?
C51 C49 C50 119.77(14) . 2_756 ?
C51 C49 H49 120.1 . . ?
C50 C49 H49 120.1 2_756 . ?
C51 C50 C49 120.18(15) . 2_756 ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 2_756 . ?
C50 C51 C49 120.05(15) . . ?
C50 C51 H51 120.0 . . ?
C49 C51 H51 120.0 . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_jh010721t1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2154219'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H106 K N7 O6 Si11'
_chemical_formula_weight         1405.63

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'
K K 0.2009 0.2494 '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                   13.6587(4)
_cell_length_b                   15.9267(5)
_cell_length_c                   21.2413(6)
_cell_angle_alpha                78.5250(10)
_cell_angle_beta                 73.5770(10)
_cell_angle_gamma                72.8440(10)
_cell_volume                     4201.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.09

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.367
_exptl_crystal_size_min          0.321
_exptl_absorpt_coefficient_mu    0.266
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53115
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.091
_diffrn_reflns_theta_max         27.117
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             18288
_reflns_number_gt                16658
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+2.4969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18288
_refine_ls_number_parameters     808
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1187
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.71508(3) 0.13068(3) 0.80421(2) 0.02849(9) Uani 1 1 d . . . . .
Si1 Si 0.62530(3) 0.42352(3) 0.25325(2) 0.01921(9) Uani 1 1 d . . . . .
Si2 Si 0.79785(3) 0.39493(3) 0.25819(2) 0.01746(9) Uani 1 1 d . . . . .
Si3 Si 0.87216(3) 0.24846(3) 0.24465(2) 0.01842(9) Uani 1 1 d . . . . .
Si4 Si 0.68903(3) 0.27766(3) 0.31031(2) 0.01692(9) Uani 1 1 d . . . . .
Si5 Si 0.64382(3) 0.21039(3) 0.23665(2) 0.01493(9) Uani 1 1 d . . . . .
Si6 Si 0.74123(3) 0.31505(3) 0.18068(2) 0.01520(9) Uani 1 1 d . . . . .
Si7 Si 0.99111(4) 0.43528(3) 0.28285(2) 0.02409(10) Uani 1 1 d . . . . .
Si8 Si 0.61091(4) 0.33896(3) 0.45081(2) 0.02314(10) Uani 1 1 d . . . . .
Si9 Si 0.81657(3) 0.03902(3) 0.18499(2) 0.02029(10) Uani 1 1 d . . . . .
Si10 Si 0.40203(3) 0.24915(3) 0.30300(2) 0.02155(10) Uani 1 1 d . . . . .
Si11 Si 0.69906(4) 0.44344(3) 0.05633(2) 0.02057(10) Uani 1 1 d . . . . .
O1 O 0.79543(13) 0.25836(10) 0.83562(8) 0.0430(4) Uani 1 1 d . . . . .
O2 O 0.84771(11) 0.08001(9) 0.89339(6) 0.0302(3) Uani 1 1 d . . . . .
O3 O 0.53741(11) 0.07619(10) 0.89452(8) 0.0380(3) Uani 1 1 d . . . . .
O4 O 0.51134(13) 0.23583(11) 0.80528(8) 0.0472(4) Uani 1 1 d . . . . .
O5 O 0.80474(16) 0.15038(13) 0.66785(8) 0.0577(5) Uani 1 1 d . . . . .
O6 O 0.79411(12) -0.01929(11) 0.73657(8) 0.0457(4) Uani 1 1 d . . . . .
N1 N 0.86193(10) 0.46819(9) 0.27139(7) 0.0207(3) Uani 1 1 d . . . . .
N2 N 0.66287(11) 0.25738(9) 0.39781(7) 0.0213(3) Uani 1 1 d . . . . .
N3 N 0.69638(10) 0.09579(8) 0.23076(6) 0.0170(2) Uani 1 1 d . . . . .
N4 N 0.50901(10) 0.23320(9) 0.23311(7) 0.0181(3) Uani 1 1 d . . . . .
N5 N 0.77900(10) 0.35186(9) 0.09519(6) 0.0176(3) Uani 1 1 d . . . . .
N6 N 0.74515(13) -0.05310(11) 0.88196(9) 0.0342(4) Uani 1 1 d . . . . .
N7 N 0.6878(2) 0.31190(14) 0.72688(11) 0.0602(6) Uani 1 1 d . . . . .
C1 C 0.81099(12) 0.56115(11) 0.26733(8) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.84344(15) 0.61870(12) 0.21196(9) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.896892 0.595845 0.175445 0.035 Uiso 1 1 calc R U . . .
C3 C 0.79826(17) 0.70938(13) 0.20965(10) 0.0359(4) Uani 1 1 d . . . . .
H3 H 0.821838 0.748064 0.171833 0.043 Uiso 1 1 calc R U . . .
C4 C 0.71923(17) 0.74380(13) 0.26196(10) 0.0372(5) Uani 1 1 d . . . . .
H4 H 0.689507 0.805902 0.260648 0.045 Uiso 1 1 calc R U . . .
C5 C 0.68418(17) 0.68687(13) 0.31596(10) 0.0372(5) Uani 1 1 d . . . . .
H5 H 0.628335 0.709812 0.351407 0.045 Uiso 1 1 calc R U . . .
C6 C 0.72965(15) 0.59636(12) 0.31907(9) 0.0300(4) Uani 1 1 d . . . . .
H6 H 0.705123 0.558007 0.356830 0.036 Uiso 1 1 calc R U . . .
C7 C 1.08941(15) 0.41403(18) 0.20314(11) 0.0437(5) Uani 1 1 d . . . . .
H7A H 1.081383 0.363284 0.187268 0.065 Uiso 1 1 calc R U . . .
H7B H 1.160778 0.401121 0.209777 0.065 Uiso 1 1 calc R U . . .
H7C H 1.077857 0.466485 0.170367 0.065 Uiso 1 1 calc R U . . .
C8 C 1.01329(18) 0.52577(15) 0.31665(14) 0.0448(5) Uani 1 1 d . . . . .
H8A H 1.006844 0.579516 0.284650 0.067 Uiso 1 1 calc R U . . .
H8B H 1.084124 0.507697 0.324866 0.067 Uiso 1 1 calc R U . . .
H8C H 0.960566 0.537672 0.358214 0.067 Uiso 1 1 calc R U . . .
C9 C 1.00973(15) 0.33346(13) 0.34363(10) 0.0326(4) Uani 1 1 d . . . . .
H9A H 0.955521 0.343161 0.384915 0.049 Uiso 1 1 calc R U . . .
H9B H 1.079756 0.319901 0.352471 0.049 Uiso 1 1 calc R U . . .
H9C H 1.003696 0.283740 0.325474 0.049 Uiso 1 1 calc R U . . .
C10 C 0.71843(15) 0.17301(12) 0.42626(8) 0.0257(4) Uani 1 1 d . . . . .
C11 C 0.66320(18) 0.11108(13) 0.46271(9) 0.0343(4) Uani 1 1 d . . . . .
H11 H 0.589078 0.124126 0.467858 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7161(2) 0.02993(14) 0.49175(11) 0.0450(6) Uani 1 1 d . . . . .
H12 H 0.677620 -0.011540 0.516812 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8234(2) 0.00992(15) 0.48419(10) 0.0490(6) Uani 1 1 d . . . . .
H13 H 0.859200 -0.045689 0.503349 0.059 Uiso 1 1 calc R U . . .
C14 C 0.87992(19) 0.07151(16) 0.44826(10) 0.0472(6) Uani 1 1 d . . . . .
H14 H 0.953975 0.058227 0.443471 0.057 Uiso 1 1 calc R U . . .
C15 C 0.82718(16) 0.15234(14) 0.41954(9) 0.0353(4) Uani 1 1 d . . . . .
H15 H 0.865774 0.193986 0.395035 0.042 Uiso 1 1 calc R U . . .
C16 C 0.50899(17) 0.43383(15) 0.42172(10) 0.0399(5) Uani 1 1 d . . . . .
H16A H 0.543173 0.469257 0.383246 0.060 Uiso 1 1 calc R U . . .
H16B H 0.471732 0.470827 0.457311 0.060 Uiso 1 1 calc R U . . .
H16C H 0.458507 0.411279 0.409321 0.060 Uiso 1 1 calc R U . . .
C17 C 0.71875(15) 0.38016(13) 0.46155(10) 0.0309(4) Uani 1 1 d . . . . .
H17A H 0.770352 0.330535 0.478951 0.046 Uiso 1 1 calc R U . . .
H17B H 0.689048 0.424339 0.492623 0.046 Uiso 1 1 calc R U . . .
H17C H 0.753576 0.407262 0.418722 0.046 Uiso 1 1 calc R U . . .
C18 C 0.54478(18) 0.29094(15) 0.53360(10) 0.0386(5) Uani 1 1 d . . . . .
H18A H 0.483838 0.273419 0.529850 0.058 Uiso 1 1 calc R U . . .
H18B H 0.521059 0.335240 0.564417 0.058 Uiso 1 1 calc R U . . .
H18C H 0.594647 0.238876 0.550098 0.058 Uiso 1 1 calc R U . . .
C19 C 0.63594(13) 0.03818(10) 0.27539(8) 0.0203(3) Uani 1 1 d . . . . .
C20 C 0.65922(15) -0.00135(12) 0.33571(9) 0.0276(4) Uani 1 1 d . . . . .
H20 H 0.715494 0.009519 0.348163 0.033 Uiso 1 1 calc R U . . .
C21 C 0.59973(18) -0.05715(13) 0.37803(10) 0.0386(5) Uani 1 1 d . . . . .
H21 H 0.615920 -0.084172 0.419201 0.046 Uiso 1 1 calc R U . . .
C22 C 0.51782(17) -0.07331(13) 0.36057(11) 0.0413(5) Uani 1 1 d . . . . .
H22 H 0.477927 -0.111458 0.389592 0.050 Uiso 1 1 calc R U . . .
C23 C 0.49379(15) -0.03408(13) 0.30096(11) 0.0349(4) Uani 1 1 d . . . . .
H23 H 0.437164 -0.044996 0.288928 0.042 Uiso 1 1 calc R U . . .
C24 C 0.55274(14) 0.02165(11) 0.25835(9) 0.0254(3) Uani 1 1 d . . . . .
H24 H 0.535968 0.048585 0.217317 0.030 Uiso 1 1 calc R U . . .
C25 C 0.79215(17) -0.04908(13) 0.14899(12) 0.0394(5) Uani 1 1 d . . . . .
H25A H 0.764057 -0.091192 0.184836 0.059 Uiso 1 1 calc R U . . .
H25B H 0.858572 -0.080339 0.121559 0.059 Uiso 1 1 calc R U . . .
H25C H 0.741057 -0.021776 0.121736 0.059 Uiso 1 1 calc R U . . .
C26 C 0.87241(13) 0.11273(11) 0.11312(8) 0.0240(3) Uani 1 1 d . . . . .
H26A H 0.816758 0.147897 0.090922 0.036 Uiso 1 1 calc R U . . .
H26B H 0.928842 0.076775 0.082029 0.036 Uiso 1 1 calc R U . . .
H26C H 0.901117 0.152418 0.128484 0.036 Uiso 1 1 calc R U . . .
C27 C 0.91368(15) -0.01309(14) 0.23697(11) 0.0359(4) Uani 1 1 d . . . . .
H27A H 0.916570 0.030872 0.262329 0.054 Uiso 1 1 calc R U . . .
H27B H 0.983603 -0.034748 0.208410 0.054 Uiso 1 1 calc R U . . .
H27C H 0.891876 -0.062769 0.267471 0.054 Uiso 1 1 calc R U . . .
C28 C 0.48939(13) 0.24325(10) 0.16965(8) 0.0203(3) Uani 1 1 d . . . . .
C29 C 0.56530(14) 0.20289(12) 0.11731(9) 0.0256(3) Uani 1 1 d . . . . .
H29 H 0.630785 0.166180 0.124832 0.031 Uiso 1 1 calc R U . . .
C30 C 0.54675(17) 0.21547(13) 0.05450(10) 0.0338(4) Uani 1 1 d . . . . .
H30 H 0.600013 0.188209 0.019662 0.041 Uiso 1 1 calc R U . . .
C31 C 0.45120(17) 0.26745(14) 0.04235(10) 0.0358(4) Uani 1 1 d . . . . .
H31 H 0.438557 0.276006 -0.000494 0.043 Uiso 1 1 calc R U . . .
C32 C 0.37495(15) 0.30648(13) 0.09347(10) 0.0318(4) Uani 1 1 d . . . . .
H32 H 0.308741 0.341264 0.085849 0.038 Uiso 1 1 calc R U . . .
C33 C 0.39329(13) 0.29579(12) 0.15576(9) 0.0257(3) Uani 1 1 d . . . . .
H33 H 0.339905 0.324512 0.189879 0.031 Uiso 1 1 calc R U . . .
C34 C 0.33981(14) 0.36946(12) 0.31148(10) 0.0305(4) Uani 1 1 d . . . . .
H34A H 0.394499 0.399122 0.309051 0.046 Uiso 1 1 calc R U . . .
H34B H 0.288316 0.375255 0.354184 0.046 Uiso 1 1 calc R U . . .
H34C H 0.304110 0.396888 0.275629 0.046 Uiso 1 1 calc R U . . .
C35 C 0.44607(14) 0.19556(13) 0.37995(9) 0.0292(4) Uani 1 1 d . . . . .
H35A H 0.475900 0.131914 0.377673 0.044 Uiso 1 1 calc R U . . .
H35B H 0.385641 0.204758 0.418223 0.044 Uiso 1 1 calc R U . . .
H35C H 0.499874 0.221756 0.384481 0.044 Uiso 1 1 calc R U . . .
C36 C 0.29935(14) 0.19519(13) 0.29939(10) 0.0302(4) Uani 1 1 d . . . . .
H36A H 0.259604 0.231189 0.267230 0.045 Uiso 1 1 calc R U . . .
H36B H 0.251063 0.190109 0.343149 0.045 Uiso 1 1 calc R U . . .
H36C H 0.333671 0.136028 0.285905 0.045 Uiso 1 1 calc R U . . .
C37 C 0.88896(12) 0.33511(10) 0.06191(8) 0.0186(3) Uani 1 1 d . . . . .
C38 C 0.92743(14) 0.28517(11) 0.00923(8) 0.0243(3) Uani 1 1 d . . . . .
H38 H 0.881027 0.260866 -0.003254 0.029 Uiso 1 1 calc R U . . .
C39 C 1.03275(15) 0.27020(12) -0.02549(9) 0.0290(4) Uani 1 1 d . . . . .
H39 H 1.057630 0.235653 -0.061164 0.035 Uiso 1 1 calc R U . . .
C40 C 1.10122(14) 0.30545(13) -0.00823(9) 0.0306(4) Uani 1 1 d . . . . .
H40 H 1.172939 0.295798 -0.032169 0.037 Uiso 1 1 calc R U . . .
C41 C 1.06443(14) 0.35486(13) 0.04417(9) 0.0303(4) Uani 1 1 d . . . . .
H41 H 1.111344 0.378727 0.056529 0.036 Uiso 1 1 calc R U . . .
C42 C 0.95910(13) 0.36995(12) 0.07901(8) 0.0244(3) Uani 1 1 d . . . . .
H42 H 0.934742 0.404304 0.114782 0.029 Uiso 1 1 calc R U . . .
C43 C 0.55688(14) 0.44693(13) 0.08804(10) 0.0306(4) Uani 1 1 d . . . . .
H43A H 0.543445 0.394837 0.077421 0.046 Uiso 1 1 calc R U . . .
H43B H 0.514924 0.500796 0.067324 0.046 Uiso 1 1 calc R U . . .
H43C H 0.537136 0.446987 0.136122 0.046 Uiso 1 1 calc R U . . .
C44 C 0.73432(17) 0.43843(14) -0.03494(9) 0.0352(4) Uani 1 1 d . . . . .
H44A H 0.808709 0.438522 -0.053162 0.053 Uiso 1 1 calc R U . . .
H44B H 0.689980 0.490032 -0.056251 0.053 Uiso 1 1 calc R U . . .
H44C H 0.722726 0.384125 -0.043173 0.053 Uiso 1 1 calc R U . . .
C45 C 0.72332(15) 0.54695(11) 0.07060(10) 0.0289(4) Uani 1 1 d . . . . .
H45A H 0.700418 0.552659 0.117970 0.043 Uiso 1 1 calc R U . . .
H45B H 0.683455 0.598287 0.046271 0.043 Uiso 1 1 calc R U . . .
H45C H 0.798813 0.544137 0.055019 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7108(3) 0.37170(17) 0.76184(17) 0.0728(9) Uani 1 1 d . . . . .
H46A H 0.650238 0.388068 0.799748 0.087 Uiso 1 1 calc R U . . .
H46B H 0.718063 0.426645 0.731582 0.087 Uiso 1 1 calc R U . . .
C47 C 0.8096(3) 0.33262(17) 0.78704(16) 0.0652(8) Uani 1 1 d . . . . .
H47A H 0.870574 0.313642 0.749964 0.078 Uiso 1 1 calc R U . . .
H47B H 0.824041 0.377680 0.806804 0.078 Uiso 1 1 calc R U . . .
C48 C 0.88655(18) 0.22016(16) 0.86103(12) 0.0422(5) Uani 1 1 d . . . . .
H48A H 0.906259 0.266452 0.876175 0.051 Uiso 1 1 calc R U . . .
H48B H 0.946360 0.193550 0.825922 0.051 Uiso 1 1 calc R U . . .
C49 C 0.86391(17) 0.15091(15) 0.91728(10) 0.0365(4) Uani 1 1 d . . . . .
H49A H 0.923866 0.128784 0.938761 0.044 Uiso 1 1 calc R U . . .
H49B H 0.800098 0.176315 0.950547 0.044 Uiso 1 1 calc R U . . .
C50 C 0.82880(17) 0.01056(14) 0.94490(10) 0.0370(4) Uani 1 1 d . . . . .
H50A H 0.759039 0.030183 0.975341 0.044 Uiso 1 1 calc R U . . .
H50B H 0.883451 -0.005596 0.970517 0.044 Uiso 1 1 calc R U . . .
C51 C 0.83160(18) -0.06857(14) 0.91473(13) 0.0417(5) Uani 1 1 d . . . . .
H51A H 0.899779 -0.084564 0.881986 0.050 Uiso 1 1 calc R U . . .
H51B H 0.827873 -0.119471 0.949910 0.050 Uiso 1 1 calc R U . . .
C52 C 0.64724(18) -0.05982(15) 0.93174(13) 0.0441(5) Uani 1 1 d . . . . .
H52A H 0.642965 -0.031646 0.970324 0.053 Uiso 1 1 calc R U . . .
H52B H 0.649773 -0.123164 0.947082 0.053 Uiso 1 1 calc R U . . .
C53 C 0.54952(17) -0.01694(16) 0.90640(13) 0.0451(5) Uani 1 1 d . . . . .
H53A H 0.555915 -0.039717 0.864929 0.054 Uiso 1 1 calc R U . . .
H53B H 0.487086 -0.030865 0.939434 0.054 Uiso 1 1 calc R U . . .
C54 C 0.44080(17) 0.12235(18) 0.87598(13) 0.0480(6) Uani 1 1 d . . . . .
H54A H 0.380263 0.110717 0.912023 0.058 Uiso 1 1 calc R U . . .
H54B H 0.438384 0.101161 0.835814 0.058 Uiso 1 1 calc R U . . .
C55 C 0.43357(18) 0.21875(18) 0.86285(12) 0.0509(6) Uani 1 1 d . . . . .
H55A H 0.362577 0.251867 0.856533 0.061 Uiso 1 1 calc R U . . .
H55B H 0.444659 0.238574 0.901035 0.061 Uiso 1 1 calc R U . . .
C56 C 0.4976(2) 0.32888(17) 0.78417(15) 0.0616(8) Uani 1 1 d . . . . .
H56A H 0.507147 0.357834 0.818386 0.074 Uiso 1 1 calc R U . . .
H56B H 0.425443 0.355864 0.777584 0.074 Uiso 1 1 calc R U . . .
C57 C 0.5776(3) 0.34223(19) 0.72042(15) 0.0721(9) Uani 1 1 d . . . . .
H57A H 0.569639 0.309918 0.687611 0.087 Uiso 1 1 calc R U . . .
H57B H 0.562509 0.406012 0.703134 0.087 Uiso 1 1 calc R U . . .
C58 C 0.7599(3) 0.3063(2) 0.66076(15) 0.0870(13) Uani 1 1 d . . . . .
H58A H 0.831604 0.303495 0.664271 0.104 Uiso 1 1 calc R U . . .
H58B H 0.736957 0.361066 0.631451 0.104 Uiso 1 1 calc R U . . .
C59 C 0.7654(3) 0.2295(3) 0.62995(14) 0.0884(13) Uani 1 1 d . . . . .
H59A H 0.694082 0.231300 0.626306 0.106 Uiso 1 1 calc R U . . .
H59B H 0.811853 0.231991 0.584791 0.106 Uiso 1 1 calc R U . . .
C60 C 0.8120(2) 0.0747(3) 0.63641(14) 0.0757(11) Uani 1 1 d . . . . .
H60A H 0.740567 0.072467 0.636013 0.091 Uiso 1 1 calc R U . . .
H60B H 0.853736 0.080677 0.590069 0.091 Uiso 1 1 calc R U . . .
C61 C 0.8623(2) -0.0058(2) 0.67264(15) 0.0636(8) Uani 1 1 d . . . . .
H61A H 0.876342 -0.056760 0.648354 0.076 Uiso 1 1 calc R U . . .
H61B H 0.930475 -0.000964 0.677285 0.076 Uiso 1 1 calc R U . . .
C62 C 0.84553(16) -0.09724(16) 0.77148(14) 0.0495(6) Uani 1 1 d . . . . .
H62A H 0.909519 -0.088492 0.779619 0.059 Uiso 1 1 calc R U . . .
H62B H 0.867448 -0.146964 0.744823 0.059 Uiso 1 1 calc R U . . .
C63 C 0.77215(17) -0.11877(14) 0.83596(14) 0.0452(6) Uani 1 1 d . . . . .
H63A H 0.706407 -0.122998 0.827227 0.054 Uiso 1 1 calc R U . . .
H63B H 0.805226 -0.177429 0.857254 0.054 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
K1 O4 2.7891(15) . ?
K1 O5 2.8013(17) . ?
K1 O6 2.8111(15) . ?
K1 O2 2.8267(13) . ?
K1 O1 2.8382(16) . ?
K1 O3 2.8757(16) . ?
K1 N7 2.999(2) . ?
K1 N6 3.0354(17) . ?
Si1 Si2 2.2936(6) . ?
Si1 Si4 2.4303(6) . ?
Si1 Si6 2.4359(6) . ?
Si2 N1 1.7541(14) . ?
Si2 Si3 2.2936(6) . ?
Si2 Si4 2.6092(6) . ?
Si2 Si6 2.6574(6) . ?
Si3 Si6 2.4189(6) . ?
Si3 Si4 2.4530(6) . ?
Si4 N2 1.7719(14) . ?
Si4 Si5 2.3625(6) . ?
Si4 Si6 2.6331(6) . ?
Si5 N3 1.7690(13) . ?
Si5 N4 1.7892(13) . ?
Si5 Si6 2.3638(6) . ?
Si6 N5 1.7698(13) . ?
Si7 N1 1.7590(14) . ?
Si7 C7 1.860(2) . ?
Si7 C9 1.863(2) . ?
Si7 C8 1.865(2) . ?
Si8 N2 1.7452(14) . ?
Si8 C18 1.862(2) . ?
Si8 C17 1.863(2) . ?
Si8 C16 1.865(2) . ?
Si9 N3 1.7404(13) . ?
Si9 C26 1.8566(17) . ?
Si9 C27 1.866(2) . ?
Si9 C25 1.874(2) . ?
Si10 N4 1.7629(14) . ?
Si10 C35 1.8601(19) . ?
Si10 C36 1.8734(18) . ?
Si10 C34 1.8752(19) . ?
Si11 N5 1.7584(14) . ?
Si11 C43 1.8546(18) . ?
Si11 C45 1.8700(18) . ?
Si11 C44 1.873(2) . ?
O1 C48 1.419(3) . ?
O1 C47 1.427(3) . ?
O2 C50 1.419(2) . ?
O2 C49 1.422(2) . ?
O3 C53 1.422(3) . ?
O3 C54 1.429(2) . ?
O4 C55 1.415(3) . ?
O4 C56 1.432(3) . ?
O5 C59 1.402(4) . ?
O5 C60 1.456(4) . ?
O6 C62 1.413(3) . ?
O6 C61 1.430(3) . ?
N1 C1 1.435(2) . ?
N2 C10 1.443(2) . ?
N3 C19 1.442(2) . ?
N4 C28 1.417(2) . ?
N5 C37 1.437(2) . ?
N6 C52 1.469(3) . ?
N6 C63 1.470(3) . ?
N6 C51 1.471(3) . ?
N7 C46 1.465(4) . ?
N7 C58 1.472(4) . ?
N7 C57 1.477(4) . ?
C1 C2 1.391(2) . ?
C1 C6 1.394(2) . ?
C2 C3 1.390(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.387(3) . ?
C10 C15 1.395(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.399(3) . ?
C12 C13 1.374(4) . ?
C13 C14 1.399(4) . ?
C14 C15 1.392(3) . ?
C19 C20 1.389(2) . ?
C19 C24 1.392(2) . ?
C20 C21 1.397(3) . ?
C21 C22 1.378(3) . ?
C22 C23 1.379(3) . ?
C23 C24 1.395(2) . ?
C28 C29 1.401(2) . ?
C28 C33 1.408(2) . ?
C29 C30 1.393(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.377(3) . ?
C32 C33 1.384(3) . ?
C37 C38 1.391(2) . ?
C37 C42 1.396(2) . ?
C38 C39 1.392(2) . ?
C39 C40 1.382(3) . ?
C40 C41 1.382(3) . ?
C41 C42 1.393(2) . ?
C46 C47 1.509(5) . ?
C48 C49 1.486(3) . ?
C50 C51 1.510(3) . ?
C52 C53 1.503(3) . ?
C54 C55 1.483(4) . ?
C56 C57 1.503(4) . ?
C58 C59 1.472(6) . ?
C60 C61 1.448(5) . ?
C62 C63 1.496(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 K1 O5 99.41(5) . . ?
O4 K1 O6 119.79(5) . . ?
O5 K1 O6 60.51(6) . . ?
O4 K1 O2 135.71(4) . . ?
O5 K1 O2 119.42(5) . . ?
O6 K1 O2 98.68(5) . . ?
O4 K1 O1 97.60(5) . . ?
O5 K1 O1 96.58(6) . . ?
O6 K1 O1 137.66(5) . . ?
O2 K1 O1 59.89(4) . . ?
O4 K1 O3 60.36(5) . . ?
O5 K1 O3 138.86(5) . . ?
O6 K1 O3 96.83(5) . . ?
O2 K1 O3 96.36(4) . . ?
O1 K1 O3 120.05(5) . . ?
O4 K1 N7 61.16(6) . . ?
O5 K1 N7 60.11(6) . . ?
O6 K1 N7 119.48(6) . . ?
O2 K1 N7 119.49(6) . . ?
O1 K1 N7 60.31(6) . . ?
O3 K1 N7 120.78(6) . . ?
O4 K1 N6 119.44(5) . . ?
O5 K1 N6 119.54(5) . . ?
O6 K1 N6 60.28(5) . . ?
O2 K1 N6 60.16(4) . . ?
O1 K1 N6 119.42(5) . . ?
O3 K1 N6 59.81(4) . . ?
N7 K1 N6 179.40(6) . . ?
Si2 Si1 Si4 66.983(19) . . ?
Si2 Si1 Si6 68.294(18) . . ?
Si4 Si1 Si6 65.516(18) . . ?
N1 Si2 Si1 127.81(5) . . ?
N1 Si2 Si3 125.82(5) . . ?
Si1 Si2 Si3 106.36(2) . . ?
N1 Si2 Si4 147.37(5) . . ?
Si1 Si2 Si4 59.014(17) . . ?
Si3 Si2 Si4 59.631(17) . . ?
N1 Si2 Si6 152.62(5) . . ?
Si1 Si2 Si6 58.394(17) . . ?
Si3 Si2 Si6 57.936(17) . . ?
Si4 Si2 Si6 59.987(16) . . ?
Si2 Si3 Si6 68.593(19) . . ?
Si2 Si3 Si4 66.594(18) . . ?
Si6 Si3 Si4 65.427(18) . . ?
N2 Si4 Si5 128.95(5) . . ?
N2 Si4 Si1 121.53(5) . . ?
Si5 Si4 Si1 90.71(2) . . ?
N2 Si4 Si3 119.68(5) . . ?
Si5 Si4 Si3 89.90(2) . . ?
Si1 Si4 Si3 97.52(2) . . ?
N2 Si4 Si2 113.94(5) . . ?
Si5 Si4 Si2 117.08(2) . . ?
Si1 Si4 Si2 54.003(16) . . ?
Si3 Si4 Si2 53.775(16) . . ?
N2 Si4 Si6 174.66(5) . . ?
Si5 Si4 Si6 56.167(16) . . ?
Si1 Si4 Si6 57.344(17) . . ?
Si3 Si4 Si6 56.661(16) . . ?
Si2 Si4 Si6 60.914(16) . . ?
N3 Si5 N4 105.38(6) . . ?
N3 Si5 Si4 120.37(5) . . ?
N4 Si5 Si4 119.97(5) . . ?
N3 Si5 Si6 121.74(5) . . ?
N4 Si5 Si6 118.81(5) . . ?
Si4 Si5 Si6 67.713(18) . . ?
N5 Si6 Si5 130.36(5) . . ?
N5 Si6 Si3 120.87(5) . . ?
Si5 Si6 Si3 90.71(2) . . ?
N5 Si6 Si1 117.95(5) . . ?
Si5 Si6 Si1 90.54(2) . . ?
Si3 Si6 Si1 98.29(2) . . ?
N5 Si6 Si4 173.16(5) . . ?
Si5 Si6 Si4 56.120(16) . . ?
Si3 Si6 Si4 57.912(17) . . ?
Si1 Si6 Si4 57.140(17) . . ?
N5 Si6 Si2 114.38(5) . . ?
Si5 Si6 Si2 115.22(2) . . ?
Si3 Si6 Si2 53.471(16) . . ?
Si1 Si6 Si2 53.312(16) . . ?
Si4 Si6 Si2 59.099(16) . . ?
N1 Si7 C7 110.73(8) . . ?
N1 Si7 C9 111.07(8) . . ?
C7 Si7 C9 109.14(10) . . ?
N1 Si7 C8 108.33(8) . . ?
C7 Si7 C8 109.59(12) . . ?
C9 Si7 C8 107.93(11) . . ?
N2 Si8 C18 109.49(8) . . ?
N2 Si8 C17 110.15(8) . . ?
C18 Si8 C17 107.95(10) . . ?
N2 Si8 C16 112.88(8) . . ?
C18 Si8 C16 106.48(11) . . ?
C17 Si8 C16 109.71(10) . . ?
N3 Si9 C26 111.21(7) . . ?
N3 Si9 C27 111.85(8) . . ?
C26 Si9 C27 110.26(9) . . ?
N3 Si9 C25 108.22(8) . . ?
C26 Si9 C25 105.66(9) . . ?
C27 Si9 C25 109.42(11) . . ?
N4 Si10 C35 110.56(7) . . ?
N4 Si10 C36 110.71(8) . . ?
C35 Si10 C36 106.03(9) . . ?
N4 Si10 C34 112.22(8) . . ?
C35 Si10 C34 107.83(9) . . ?
C36 Si10 C34 109.27(8) . . ?
N5 Si11 C43 112.04(7) . . ?
N5 Si11 C45 108.63(7) . . ?
C43 Si11 C45 109.65(9) . . ?
N5 Si11 C44 110.02(8) . . ?
C43 Si11 C44 107.90(10) . . ?
C45 Si11 C44 108.54(9) . . ?
C48 O1 C47 110.75(19) . . ?
C48 O1 K1 113.07(12) . . ?
C47 O1 K1 117.72(17) . . ?
C50 O2 C49 111.62(15) . . ?
C50 O2 K1 116.62(11) . . ?
C49 O2 K1 115.41(12) . . ?
C53 O3 C54 111.80(17) . . ?
C53 O3 K1 114.51(12) . . ?
C54 O3 K1 111.75(14) . . ?
C55 O4 C56 111.63(19) . . ?
C55 O4 K1 114.94(12) . . ?
C56 O4 K1 118.29(16) . . ?
C59 O5 C60 110.1(2) . . ?
C59 O5 K1 118.26(16) . . ?
C60 O5 K1 112.98(17) . . ?
C62 O6 C61 108.0(2) . . ?
C62 O6 K1 115.52(13) . . ?
C61 O6 K1 114.19(15) . . ?
C1 N1 Si2 119.08(11) . . ?
C1 N1 Si7 117.27(11) . . ?
Si2 N1 Si7 123.44(8) . . ?
C10 N2 Si8 114.80(11) . . ?
C10 N2 Si4 116.93(10) . . ?
Si8 N2 Si4 125.11(8) . . ?
C19 N3 Si9 113.42(10) . . ?
C19 N3 Si5 115.88(10) . . ?
Si9 N3 Si5 130.40(8) . . ?
C28 N4 Si10 119.62(10) . . ?
C28 N4 Si5 116.85(10) . . ?
Si10 N4 Si5 123.45(8) . . ?
C37 N5 Si11 113.49(10) . . ?
C37 N5 Si6 119.72(10) . . ?
Si11 N5 Si6 121.82(8) . . ?
C52 N6 C63 109.85(17) . . ?
C52 N6 C51 109.84(19) . . ?
C63 N6 C51 109.69(16) . . ?
C52 N6 K1 109.65(12) . . ?
C63 N6 K1 108.81(14) . . ?
C51 N6 K1 108.98(12) . . ?
C46 N7 C58 110.3(3) . . ?
C46 N7 C57 111.0(2) . . ?
C58 N7 C57 109.5(3) . . ?
C46 N7 K1 109.50(15) . . ?
C58 N7 K1 109.10(16) . . ?
C57 N7 K1 107.36(18) . . ?
C2 C1 C6 118.37(16) . . ?
C2 C1 N1 120.52(15) . . ?
C6 C1 N1 121.10(15) . . ?
C3 C2 C1 120.52(17) . . ?
C4 C3 C2 120.58(18) . . ?
C5 C4 C3 119.18(18) . . ?
C4 C5 C6 120.64(17) . . ?
C5 C6 C1 120.65(17) . . ?
C15 C10 C11 118.63(18) . . ?
C15 C10 N2 121.21(17) . . ?
C11 C10 N2 120.14(17) . . ?
C10 C11 C12 120.5(2) . . ?
C13 C12 C11 120.3(2) . . ?
C12 C13 C14 119.9(2) . . ?
C15 C14 C13 119.7(2) . . ?
C14 C15 C10 120.9(2) . . ?
C20 C19 C24 119.03(16) . . ?
C20 C19 N3 120.96(15) . . ?
C24 C19 N3 120.01(15) . . ?
C19 C20 C21 119.90(19) . . ?
C22 C21 C20 120.59(19) . . ?
C21 C22 C23 119.96(18) . . ?
C22 C23 C24 119.89(19) . . ?
C19 C24 C23 120.63(18) . . ?
C29 C28 C33 116.72(16) . . ?
C29 C28 N4 121.71(14) . . ?
C33 C28 N4 121.55(15) . . ?
C30 C29 C28 121.37(16) . . ?
C31 C30 C29 120.58(19) . . ?
C32 C31 C30 118.88(18) . . ?
C31 C32 C33 121.02(17) . . ?
C32 C33 C28 121.41(17) . . ?
C38 C37 C42 118.05(15) . . ?
C38 C37 N5 119.67(14) . . ?
C42 C37 N5 122.24(14) . . ?
C37 C38 C39 121.13(16) . . ?
C40 C39 C38 120.21(17) . . ?
C41 C40 C39 119.41(16) . . ?
C40 C41 C42 120.51(17) . . ?
C41 C42 C37 120.68(16) . . ?
N7 C46 C47 113.7(2) . . ?
O1 C47 C46 109.0(2) . . ?
O1 C48 C49 109.16(17) . . ?
O2 C49 C48 109.21(16) . . ?
O2 C50 C51 108.83(17) . . ?
N6 C51 C50 113.39(16) . . ?
N6 C52 C53 113.3(2) . . ?
O3 C53 C52 108.54(17) . . ?
O3 C54 C55 109.39(19) . . ?
O4 C55 C54 109.16(18) . . ?
O4 C56 C57 108.9(2) . . ?
N7 C57 C56 113.8(2) . . ?
N7 C58 C59 114.1(3) . . ?
O5 C59 C58 110.4(3) . . ?
C61 C60 O5 109.3(2) . . ?
O6 C61 C60 108.9(2) . . ?
O6 C62 C63 109.51(17) . . ?
N6 C63 C62 113.48(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 Si2 N1 C1 -12.37(15) . . . . ?
Si3 Si2 N1 C1 169.10(10) . . . . ?
Si4 Si2 N1 C1 -102.56(14) . . . . ?
Si6 Si2 N1 C1 80.82(16) . . . . ?
Si1 Si2 N1 Si7 173.02(6) . . . . ?
Si3 Si2 N1 Si7 -5.51(13) . . . . ?
Si4 Si2 N1 Si7 82.83(12) . . . . ?
Si6 Si2 N1 Si7 -93.79(13) . . . . ?
C7 Si7 N1 C1 -100.21(15) . . . . ?
C9 Si7 N1 C1 138.36(13) . . . . ?
C8 Si7 N1 C1 19.99(16) . . . . ?
C7 Si7 N1 Si2 74.49(13) . . . . ?
C9 Si7 N1 Si2 -46.94(13) . . . . ?
C8 Si7 N1 Si2 -165.31(12) . . . . ?
C18 Si8 N2 C10 -44.88(15) . . . . ?
C17 Si8 N2 C10 73.67(14) . . . . ?
C16 Si8 N2 C10 -163.31(14) . . . . ?
C18 Si8 N2 Si4 155.94(11) . . . . ?
C17 Si8 N2 Si4 -85.50(12) . . . . ?
C16 Si8 N2 Si4 37.51(14) . . . . ?
Si5 Si4 N2 C10 68.95(14) . . . . ?
Si1 Si4 N2 C10 -170.07(11) . . . . ?
Si3 Si4 N2 C10 -48.31(14) . . . . ?
Si2 Si4 N2 C10 -108.90(12) . . . . ?
Si5 Si4 N2 Si8 -132.27(8) . . . . ?
Si1 Si4 N2 Si8 -11.30(12) . . . . ?
Si3 Si4 N2 Si8 110.46(9) . . . . ?
Si2 Si4 N2 Si8 49.88(11) . . . . ?
C26 Si9 N3 C19 163.86(11) . . . . ?
C27 Si9 N3 C19 -72.37(14) . . . . ?
C25 Si9 N3 C19 48.23(14) . . . . ?
C26 Si9 N3 Si5 -22.90(13) . . . . ?
C27 Si9 N3 Si5 100.87(12) . . . . ?
C25 Si9 N3 Si5 -138.53(12) . . . . ?
N4 Si5 N3 C19 -50.29(13) . . . . ?
Si4 Si5 N3 C19 89.32(11) . . . . ?
Si6 Si5 N3 C19 170.44(9) . . . . ?
N4 Si5 N3 Si9 136.60(10) . . . . ?
Si4 Si5 N3 Si9 -83.78(11) . . . . ?
Si6 Si5 N3 Si9 -2.67(13) . . . . ?
C35 Si10 N4 C28 160.32(12) . . . . ?
C36 Si10 N4 C28 43.12(14) . . . . ?
C34 Si10 N4 C28 -79.26(13) . . . . ?
C35 Si10 N4 Si5 -23.22(12) . . . . ?
C36 Si10 N4 Si5 -140.42(10) . . . . ?
C34 Si10 N4 Si5 97.20(10) . . . . ?
N3 Si5 N4 C28 -79.74(12) . . . . ?
Si4 Si5 N4 C28 140.45(10) . . . . ?
Si6 Si5 N4 C28 60.97(12) . . . . ?
N3 Si5 N4 Si10 103.71(9) . . . . ?
Si4 Si5 N4 Si10 -36.10(11) . . . . ?
Si6 Si5 N4 Si10 -115.59(8) . . . . ?
C43 Si11 N5 C37 166.28(12) . . . . ?
C45 Si11 N5 C37 -72.44(13) . . . . ?
C44 Si11 N5 C37 46.25(14) . . . . ?
C43 Si11 N5 Si6 -38.78(12) . . . . ?
C45 Si11 N5 Si6 82.50(10) . . . . ?
C44 Si11 N5 Si6 -158.81(10) . . . . ?
Si5 Si6 N5 C37 -116.27(11) . . . . ?
Si3 Si6 N5 C37 5.53(14) . . . . ?
Si1 Si6 N5 C37 126.02(11) . . . . ?
Si2 Si6 N5 C37 66.16(12) . . . . ?
Si5 Si6 N5 Si11 90.30(9) . . . . ?
Si3 Si6 N5 Si11 -147.90(6) . . . . ?
Si1 Si6 N5 Si11 -27.41(10) . . . . ?
Si2 Si6 N5 Si11 -87.27(8) . . . . ?
Si2 N1 C1 C2 -103.74(17) . . . . ?
Si7 N1 C1 C2 71.20(19) . . . . ?
Si2 N1 C1 C6 77.66(19) . . . . ?
Si7 N1 C1 C6 -107.40(17) . . . . ?
C6 C1 C2 C3 2.4(3) . . . . ?
N1 C1 C2 C3 -176.27(18) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
N1 C1 C6 C5 177.03(18) . . . . ?
Si8 N2 C10 C15 -92.57(18) . . . . ?
Si4 N2 C10 C15 68.4(2) . . . . ?
Si8 N2 C10 C11 85.81(18) . . . . ?
Si4 N2 C10 C11 -113.23(16) . . . . ?
C15 C10 C11 C12 -0.1(3) . . . . ?
N2 C10 C11 C12 -178.54(17) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C10 0.2(3) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
N2 C10 C15 C14 178.70(18) . . . . ?
Si9 N3 C19 C20 79.43(17) . . . . ?
Si5 N3 C19 C20 -94.85(16) . . . . ?
Si9 N3 C19 C24 -100.71(15) . . . . ?
Si5 N3 C19 C24 85.01(16) . . . . ?
C24 C19 C20 C21 0.3(3) . . . . ?
N3 C19 C20 C21 -179.79(16) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C20 C19 C24 C23 -0.3(3) . . . . ?
N3 C19 C24 C23 179.84(15) . . . . ?
C22 C23 C24 C19 0.0(3) . . . . ?
Si10 N4 C28 C29 -157.17(13) . . . . ?
Si5 N4 C28 C29 26.1(2) . . . . ?
Si10 N4 C28 C33 24.1(2) . . . . ?
Si5 N4 C28 C33 -152.58(13) . . . . ?
C33 C28 C29 C30 0.9(3) . . . . ?
N4 C28 C29 C30 -177.83(17) . . . . ?
C28 C29 C30 C31 -1.1(3) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C28 -1.4(3) . . . . ?
C29 C28 C33 C32 0.3(3) . . . . ?
N4 C28 C33 C32 179.07(16) . . . . ?
Si11 N5 C37 C38 -84.60(16) . . . . ?
Si6 N5 C37 C38 119.89(14) . . . . ?
Si11 N5 C37 C42 93.09(16) . . . . ?
Si6 N5 C37 C42 -62.42(19) . . . . ?
C42 C37 C38 C39 0.0(3) . . . . ?
N5 C37 C38 C39 177.83(16) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C39 C40 C41 C42 -0.6(3) . . . . ?
C40 C41 C42 C37 0.3(3) . . . . ?
C38 C37 C42 C41 0.0(3) . . . . ?
N5 C37 C42 C41 -177.76(16) . . . . ?
C58 N7 C46 C47 -74.7(3) . . . . ?
C57 N7 C46 C47 163.8(2) . . . . ?
K1 N7 C46 C47 45.4(3) . . . . ?
C48 O1 C47 C46 -179.5(2) . . . . ?
K1 O1 C47 C46 48.3(3) . . . . ?
N7 C46 C47 O1 -64.2(3) . . . . ?
C47 O1 C48 C49 172.71(19) . . . . ?
K1 O1 C48 C49 -52.70(18) . . . . ?
C50 O2 C49 C48 178.26(17) . . . . ?
K1 O2 C49 C48 -45.54(19) . . . . ?
O1 C48 C49 O2 66.2(2) . . . . ?
C49 O2 C50 C51 -170.06(16) . . . . ?
K1 O2 C50 C51 54.31(18) . . . . ?
C52 N6 C51 C50 -78.1(2) . . . . ?
C63 N6 C51 C50 161.06(19) . . . . ?
K1 N6 C51 C50 42.0(2) . . . . ?
O2 C50 C51 N6 -66.0(2) . . . . ?
C63 N6 C52 C53 -78.1(2) . . . . ?
C51 N6 C52 C53 161.20(18) . . . . ?
K1 N6 C52 C53 41.5(2) . . . . ?
C54 O3 C53 C52 -174.69(19) . . . . ?
K1 O3 C53 C52 56.9(2) . . . . ?
N6 C52 C53 O3 -67.9(2) . . . . ?
C53 O3 C54 C55 -178.79(19) . . . . ?
K1 O3 C54 C55 -48.9(2) . . . . ?
C56 O4 C55 C54 170.8(2) . . . . ?
K1 O4 C55 C54 -50.9(2) . . . . ?
O3 C54 C55 O4 67.9(2) . . . . ?
C55 O4 C56 C57 -176.0(2) . . . . ?
K1 O4 C56 C57 47.2(3) . . . . ?
C46 N7 C57 C56 -72.4(3) . . . . ?
C58 N7 C57 C56 165.6(3) . . . . ?
K1 N7 C57 C56 47.3(3) . . . . ?
O4 C56 C57 N7 -65.2(3) . . . . ?
C46 N7 C58 C59 162.6(3) . . . . ?
C57 N7 C58 C59 -75.0(3) . . . . ?
K1 N7 C58 C59 42.3(3) . . . . ?
C60 O5 C59 C58 -178.8(3) . . . . ?
K1 O5 C59 C58 49.2(4) . . . . ?
N7 C58 C59 O5 -62.6(4) . . . . ?
C59 O5 C60 C61 174.5(3) . . . . ?
K1 O5 C60 C61 -50.9(3) . . . . ?
C62 O6 C61 C60 -178.9(2) . . . . ?
K1 O6 C61 C60 -49.0(3) . . . . ?
O5 C60 C61 O6 67.1(3) . . . . ?
C61 O6 C62 C63 -174.15(18) . . . . ?
K1 O6 C62 C63 56.65(19) . . . . ?
C52 N6 C63 C62 159.55(19) . . . . ?
C51 N6 C63 C62 -79.6(2) . . . . ?
K1 N6 C63 C62 39.5(2) . . . . ?
O6 C62 C63 N6 -66.1(2) . . . . ?

_refine_diff_density_max         1.085
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.104



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

data_fl210707m2_a
_database_code_depnum_ccdc_archive 'CCDC 2154222'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2022-02-23 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H70 Br5 N5 Si12'
_chemical_formula_weight         1417.69

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.6155(6)
_cell_length_b                   13.5318(4)
_cell_length_c                   23.7454(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.4260(10)
_cell_angle_gamma                90
_cell_volume                     6166.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9744
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.13

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    3.527
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4598
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83454
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13624
_reflns_number_gt                12669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+5.0895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13624
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0558
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.28843(2) 0.70059(2) 0.20342(2) 0.01516(4) Uani 1 1 d . . . . .
Br2 Br 0.38881(2) 0.61144(2) 0.04289(2) 0.01904(5) Uani 1 1 d . . . . .
Br3 Br 0.70122(2) 0.71956(2) 0.21711(2) 0.01778(4) Uani 1 1 d . . . . .
Br4 Br 0.61476(2) 0.55145(2) 0.09610(2) 0.01993(5) Uani 1 1 d . . . . .
Br5 Br 0.69199(2) 0.46134(2) 0.24546(2) 0.01804(4) Uani 1 1 d . . . . .
Si1 Si 0.39444(2) 0.66268(3) 0.20320(2) 0.00933(9) Uani 1 1 d . . . . .
Si2 Si 0.42099(2) 0.55393(3) 0.13848(2) 0.01013(9) Uani 1 1 d . . . . .
Si3 Si 0.52830(2) 0.61524(3) 0.20316(2) 0.00942(9) Uani 1 1 d . . . . .
Si4 Si 0.48048(2) 0.77670(3) 0.20134(2) 0.00864(9) Uani 1 1 d . . . . .
Si5 Si 0.52506(2) 0.78432(3) 0.30962(2) 0.00838(9) Uani 1 1 d . . . . .
Si6 Si 0.49379(2) 0.61461(3) 0.28834(2) 0.00877(9) Uani 1 1 d . . . . .
Si7 Si 0.63321(2) 0.58713(4) 0.19129(2) 0.01181(9) Uani 1 1 d . . . . .
Si8 Si 0.32080(3) 0.37408(4) 0.10437(2) 0.01406(10) Uani 1 1 d . . . . .
Si9 Si 0.40040(3) 0.92761(4) 0.09553(2) 0.01350(10) Uani 1 1 d . . . . .
Si10 Si 0.68831(2) 0.75967(4) 0.39556(2) 0.01149(9) Uani 1 1 d . . . . .
Si11 Si 0.42932(3) 0.96225(4) 0.32134(2) 0.01367(10) Uani 1 1 d . . . . .
Si12 Si 0.43132(3) 0.43786(4) 0.34149(2) 0.01429(10) Uani 1 1 d . . . . .
N1 N 0.40391(8) 0.42922(11) 0.13280(7) 0.0123(3) Uani 1 1 d . . . . .
N2 N 0.47260(7) 0.86046(11) 0.14392(6) 0.0110(3) Uani 1 1 d . . . . .
N3 N 0.61124(7) 0.81866(11) 0.34842(7) 0.0111(3) Uani 1 1 d . . . . .
N4 N 0.46896(8) 0.84520(11) 0.33803(7) 0.0115(3) Uani 1 1 d . . . . .
N5 N 0.49752(7) 0.51290(11) 0.33374(7) 0.0117(3) Uani 1 1 d . . . . .
C1 C 0.46209(9) 0.36733(13) 0.13492(8) 0.0135(3) Uani 1 1 d . . . . .
C2 C 0.50210(11) 0.32211(16) 0.18883(9) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.491407 0.332270 0.224067 0.029 Uiso 1 1 calc R U . . .
C3 C 0.55785(12) 0.26188(17) 0.19150(11) 0.0332(5) Uani 1 1 d . . . . .
H3 H 0.585007 0.231039 0.228572 0.040 Uiso 1 1 calc R U . . .
C4 C 0.57398(11) 0.24665(15) 0.14060(12) 0.0297(5) Uani 1 1 d . . . . .
H4 H 0.611878 0.205147 0.142472 0.036 Uiso 1 1 calc R U . . .
C5 C 0.53466(12) 0.29211(16) 0.08709(11) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.545767 0.282161 0.052038 0.034 Uiso 1 1 calc R U . . .
C6 C 0.47900(11) 0.35228(15) 0.08398(9) 0.0216(4) Uani 1 1 d . . . . .
H6 H 0.452290 0.383377 0.046859 0.026 Uiso 1 1 calc R U . . .
C7 C 0.31722(11) 0.27514(16) 0.15782(10) 0.0254(4) Uani 1 1 d . . . . .
H7A H 0.356485 0.229755 0.165029 0.038 Uiso 1 1 calc R U . . .
H7B H 0.273353 0.238603 0.140314 0.038 Uiso 1 1 calc R U . . .
H7C H 0.319944 0.305056 0.196202 0.038 Uiso 1 1 calc R U . . .
C8 C 0.25436(10) 0.47157(15) 0.09567(10) 0.0219(4) Uani 1 1 d . . . . .
H8A H 0.262590 0.502510 0.134994 0.033 Uiso 1 1 calc R U . . .
H8B H 0.207770 0.441916 0.080367 0.033 Uiso 1 1 calc R U . . .
H8C H 0.257663 0.521695 0.067048 0.033 Uiso 1 1 calc R U . . .
C9 C 0.30379(11) 0.31719(15) 0.02901(9) 0.0220(4) Uani 1 1 d . . . . .
H9A H 0.307092 0.367928 0.000730 0.033 Uiso 1 1 calc R U . . .
H9B H 0.256966 0.288277 0.013828 0.033 Uiso 1 1 calc R U . . .
H9C H 0.338335 0.265378 0.032759 0.033 Uiso 1 1 calc R U . . .
C10 C 0.53262(9) 0.87275(13) 0.12648(8) 0.0127(3) Uani 1 1 d . . . . .
C11 C 0.54533(10) 0.80523(15) 0.08744(9) 0.0191(4) Uani 1 1 d . . . . .
H11 H 0.516308 0.748810 0.074160 0.023 Uiso 1 1 calc R U . . .
C12 C 0.60032(12) 0.82025(17) 0.06793(10) 0.0268(5) Uani 1 1 d . . . . .
H12 H 0.608676 0.774311 0.041091 0.032 Uiso 1 1 calc R U . . .
C13 C 0.64300(11) 0.90193(17) 0.08745(11) 0.0296(5) Uani 1 1 d . . . . .
H13 H 0.680698 0.911804 0.074098 0.036 Uiso 1 1 calc R U . . .
C14 C 0.63102(10) 0.96894(16) 0.12616(10) 0.0246(5) Uani 1 1 d . . . . .
H14 H 0.660754 1.024598 0.139754 0.029 Uiso 1 1 calc R U . . .
C15 C 0.57534(10) 0.95538(14) 0.14549(9) 0.0180(4) Uani 1 1 d . . . . .
H15 H 0.566601 1.002413 0.171569 0.022 Uiso 1 1 calc R U . . .
C16 C 0.37822(11) 0.88782(15) 0.01572(8) 0.0215(4) Uani 1 1 d . . . . .
H16A H 0.417382 0.902296 0.002969 0.032 Uiso 1 1 calc R U . . .
H16B H 0.336768 0.923555 -0.010322 0.032 Uiso 1 1 calc R U . . .
H16C H 0.368820 0.816638 0.012447 0.032 Uiso 1 1 calc R U . . .
C17 C 0.42010(11) 1.06237(14) 0.09801(10) 0.0239(4) Uani 1 1 d . . . . .
H17A H 0.436767 1.085310 0.140049 0.036 Uiso 1 1 calc R U . . .
H17B H 0.377753 1.098616 0.074323 0.036 Uiso 1 1 calc R U . . .
H17C H 0.456139 1.074003 0.080958 0.036 Uiso 1 1 calc R U . . .
C18 C 0.32468(11) 0.90789(18) 0.11891(10) 0.0274(5) Uani 1 1 d . . . . .
H18A H 0.308398 0.839524 0.110222 0.041 Uiso 1 1 calc R U . . .
H18B H 0.287000 0.953172 0.096463 0.041 Uiso 1 1 calc R U . . .
H18C H 0.338679 0.920564 0.162375 0.041 Uiso 1 1 calc R U . . .
C19 C 0.62311(9) 0.92401(13) 0.34553(8) 0.0131(3) Uani 1 1 d . . . . .
C20 C 0.63963(9) 0.96056(14) 0.29779(9) 0.0159(4) Uani 1 1 d . . . . .
H20 H 0.639655 0.917448 0.266218 0.019 Uiso 1 1 calc R U . . .
C21 C 0.65610(10) 1.05960(15) 0.29586(9) 0.0211(4) Uani 1 1 d . . . . .
H21 H 0.667368 1.084117 0.263068 0.025 Uiso 1 1 calc R U . . .
C22 C 0.65611(11) 1.12272(15) 0.34180(10) 0.0250(4) Uani 1 1 d . . . . .
H22 H 0.667762 1.190417 0.340641 0.030 Uiso 1 1 calc R U . . .
C23 C 0.63912(11) 1.08726(15) 0.38948(10) 0.0242(4) Uani 1 1 d . . . . .
H23 H 0.638470 1.130766 0.420668 0.029 Uiso 1 1 calc R U . . .
C24 C 0.62303(10) 0.98760(14) 0.39148(9) 0.0177(4) Uani 1 1 d . . . . .
H24 H 0.611959 0.963042 0.424365 0.021 Uiso 1 1 calc R U . . .
C25 C 0.69271(10) 0.75644(15) 0.47550(8) 0.0186(4) Uani 1 1 d . . . . .
H25A H 0.693100 0.824130 0.490291 0.028 Uiso 1 1 calc R U . . .
H25B H 0.735314 0.722265 0.500772 0.028 Uiso 1 1 calc R U . . .
H25C H 0.652011 0.721218 0.477386 0.028 Uiso 1 1 calc R U . . .
C26 C 0.76456(9) 0.83172(15) 0.39375(9) 0.0187(4) Uani 1 1 d . . . . .
H26A H 0.761924 0.837849 0.351849 0.028 Uiso 1 1 calc R U . . .
H26B H 0.807711 0.797517 0.417796 0.028 Uiso 1 1 calc R U . . .
H26C H 0.764147 0.897677 0.410662 0.028 Uiso 1 1 calc R U . . .
C27 C 0.69621(9) 0.63426(14) 0.36711(8) 0.0157(4) Uani 1 1 d . . . . .
H27A H 0.649647 0.606178 0.346788 0.023 Uiso 1 1 calc R U . . .
H27B H 0.722943 0.591837 0.401120 0.023 Uiso 1 1 calc R U . . .
H27C H 0.720227 0.638541 0.338380 0.023 Uiso 1 1 calc R U . . .
C28 C 0.45746(9) 0.79804(13) 0.38828(8) 0.0123(3) Uani 1 1 d . . . . .
C29 C 0.39463(10) 0.75017(14) 0.37961(9) 0.0183(4) Uani 1 1 d . . . . .
H29 H 0.360647 0.743612 0.339981 0.022 Uiso 1 1 calc R U . . .
C30 C 0.38159(11) 0.71207(16) 0.42872(10) 0.0231(4) Uani 1 1 d . . . . .
H30 H 0.338512 0.680000 0.422433 0.028 Uiso 1 1 calc R U . . .
C31 C 0.43059(11) 0.72028(15) 0.48669(9) 0.0224(4) Uani 1 1 d . . . . .
H31 H 0.421060 0.695150 0.520221 0.027 Uiso 1 1 calc R U . . .
C32 C 0.49382(11) 0.76563(15) 0.49530(9) 0.0220(4) Uani 1 1 d . . . . .
H32 H 0.528321 0.770121 0.534822 0.026 Uiso 1 1 calc R U . . .
C33 C 0.50689(10) 0.80451(14) 0.44639(9) 0.0174(4) Uani 1 1 d . . . . .
H33 H 0.550227 0.835916 0.452799 0.021 Uiso 1 1 calc R U . . .
C34 C 0.46108(10) 1.03108(14) 0.26844(9) 0.0179(4) Uani 1 1 d . . . . .
H34A H 0.508474 1.055089 0.290460 0.027 Uiso 1 1 calc R U . . .
H34B H 0.430228 1.087333 0.251310 0.027 Uiso 1 1 calc R U . . .
H34C H 0.461232 0.987002 0.235743 0.027 Uiso 1 1 calc R U . . .
C35 C 0.33287(10) 0.94999(15) 0.28652(10) 0.0216(4) Uani 1 1 d . . . . .
H35A H 0.320500 0.909807 0.249753 0.032 Uiso 1 1 calc R U . . .
H35B H 0.311850 1.015681 0.276216 0.032 Uiso 1 1 calc R U . . .
H35C H 0.315480 0.918028 0.315271 0.032 Uiso 1 1 calc R U . . .
C36 C 0.44740(11) 1.03388(14) 0.39261(9) 0.0220(4) Uani 1 1 d . . . . .
H36A H 0.432551 0.995382 0.420733 0.033 Uiso 1 1 calc R U . . .
H36B H 0.421683 1.096423 0.383381 0.033 Uiso 1 1 calc R U . . .
H36C H 0.497449 1.047454 0.411138 0.033 Uiso 1 1 calc R U . . .
C37 C 0.56520(9) 0.48517(13) 0.37735(8) 0.0123(3) Uani 1 1 d . . . . .
C38 C 0.58986(9) 0.52765(14) 0.43466(8) 0.0146(4) Uani 1 1 d . . . . .
H38 H 0.563186 0.576934 0.444822 0.017 Uiso 1 1 calc R U . . .
C39 C 0.65358(10) 0.49796(15) 0.47707(8) 0.0185(4) Uani 1 1 d . . . . .
H39 H 0.670321 0.527277 0.516120 0.022 Uiso 1 1 calc R U . . .
C40 C 0.69266(10) 0.42626(15) 0.46284(9) 0.0207(4) Uani 1 1 d . . . . .
H40 H 0.736049 0.406056 0.492045 0.025 Uiso 1 1 calc R U . . .
C41 C 0.66843(10) 0.38391(14) 0.40592(10) 0.0212(4) Uani 1 1 d . . . . .
H41 H 0.695301 0.334564 0.396043 0.025 Uiso 1 1 calc R U . . .
C42 C 0.60502(10) 0.41316(14) 0.36311(9) 0.0171(4) Uani 1 1 d . . . . .
H42 H 0.588753 0.384006 0.324009 0.021 Uiso 1 1 calc R U . . .
C43 C 0.42868(11) 0.45190(15) 0.41852(10) 0.0235(4) Uani 1 1 d . . . . .
H43A H 0.473653 0.432166 0.448771 0.035 Uiso 1 1 calc R U . . .
H43B H 0.391759 0.409876 0.422287 0.035 Uiso 1 1 calc R U . . .
H43C H 0.419227 0.521060 0.425098 0.035 Uiso 1 1 calc R U . . .
C44 C 0.34572(11) 0.47335(18) 0.28531(11) 0.0331(6) Uani 1 1 d . . . . .
H44A H 0.334491 0.540976 0.293397 0.050 Uiso 1 1 calc R U . . .
H44B H 0.309923 0.428045 0.288098 0.050 Uiso 1 1 calc R U . . .
H44C H 0.347277 0.469864 0.244602 0.050 Uiso 1 1 calc R U . . .
C45 C 0.44792(12) 0.30464(14) 0.33182(9) 0.0229(4) Uani 1 1 d . . . . .
H45A H 0.448254 0.293852 0.291111 0.034 Uiso 1 1 calc R U . . .
H45B H 0.411100 0.264514 0.337301 0.034 Uiso 1 1 calc R U . . .
H45C H 0.493143 0.285553 0.361948 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Si1 2.2466(5) . ?
Br2 Si2 2.2579(5) . ?
Br3 Si7 2.2192(5) . ?
Br4 Si7 2.2043(5) . ?
Br5 Si7 2.2095(5) . ?
Si1 Si2 2.3327(7) . ?
Si1 Si4 2.3635(6) . ?
Si1 Si6 2.3833(6) . ?
Si1 Si3 2.8335(7) . ?
Si2 N1 1.7190(15) . ?
Si2 Si3 2.3364(7) . ?
Si3 Si7 2.3125(7) . ?
Si3 Si6 2.3766(7) . ?
Si3 Si4 2.3907(6) . ?
Si4 N2 1.7345(15) . ?
Si4 Si5 2.3958(6) . ?
Si5 N3 1.7393(15) . ?
Si5 N4 1.7441(15) . ?
Si5 Si6 2.3888(6) . ?
Si6 N5 1.7326(15) . ?
Si8 N1 1.7617(15) . ?
Si8 C8 1.858(2) . ?
Si8 C9 1.860(2) . ?
Si8 C7 1.865(2) . ?
Si9 N2 1.7641(15) . ?
Si9 C18 1.857(2) . ?
Si9 C16 1.859(2) . ?
Si9 C17 1.864(2) . ?
Si10 N3 1.7649(15) . ?
Si10 C27 1.8557(19) . ?
Si10 C26 1.8636(19) . ?
Si10 C25 1.8674(19) . ?
Si11 N4 1.7599(15) . ?
Si11 C35 1.861(2) . ?
Si11 C34 1.864(2) . ?
Si11 C36 1.866(2) . ?
Si12 N5 1.7638(15) . ?
Si12 C44 1.845(2) . ?
Si12 C43 1.859(2) . ?
Si12 C45 1.865(2) . ?
N1 C1 1.449(2) . ?
N2 C10 1.451(2) . ?
N3 C19 1.452(2) . ?
N4 C28 1.447(2) . ?
N5 C37 1.451(2) . ?
C1 C2 1.386(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.381(4) . ?
C4 C5 1.377(3) . ?
C5 C6 1.387(3) . ?
C10 C15 1.393(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.395(3) . ?
C19 C20 1.389(3) . ?
C19 C24 1.390(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.394(3) . ?
C28 C33 1.387(3) . ?
C28 C29 1.395(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.383(3) . ?
C31 C32 1.387(3) . ?
C32 C33 1.388(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.393(3) . ?
C38 C39 1.391(3) . ?
C39 C40 1.380(3) . ?
C40 C41 1.383(3) . ?
C41 C42 1.389(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Si1 Si2 127.46(2) . . ?
Br1 Si1 Si4 126.04(2) . . ?
Si2 Si1 Si4 92.36(2) . . ?
Br1 Si1 Si6 126.55(2) . . ?
Si2 Si1 Si6 92.92(2) . . ?
Si4 Si1 Si6 77.04(2) . . ?
Br1 Si1 Si3 179.85(3) . . ?
Si2 Si1 Si3 52.695(17) . . ?
Si4 Si1 Si3 53.859(17) . . ?
Si6 Si1 Si3 53.358(17) . . ?
N1 Si2 Br2 106.43(5) . . ?
N1 Si2 Si1 125.48(6) . . ?
Br2 Si2 Si1 113.04(2) . . ?
N1 Si2 Si3 121.18(6) . . ?
Br2 Si2 Si3 113.48(2) . . ?
Si1 Si2 Si3 74.73(2) . . ?
Si7 Si3 Si2 124.37(3) . . ?
Si7 Si3 Si6 133.41(3) . . ?
Si2 Si3 Si6 93.00(2) . . ?
Si7 Si3 Si4 123.08(3) . . ?
Si2 Si3 Si4 91.58(2) . . ?
Si6 Si3 Si4 76.65(2) . . ?
Si7 Si3 Si1 172.59(3) . . ?
Si2 Si3 Si1 52.578(18) . . ?
Si6 Si3 Si1 53.577(17) . . ?
Si4 Si3 Si1 52.975(17) . . ?
N2 Si4 Si1 125.86(5) . . ?
N2 Si4 Si3 122.08(6) . . ?
Si1 Si4 Si3 73.17(2) . . ?
N2 Si4 Si5 134.79(6) . . ?
Si1 Si4 Si5 90.25(2) . . ?
Si3 Si4 Si5 91.48(2) . . ?
N3 Si5 N4 111.24(7) . . ?
N3 Si5 Si6 120.89(5) . . ?
N4 Si5 Si6 111.71(5) . . ?
N3 Si5 Si4 119.81(5) . . ?
N4 Si5 Si4 112.76(5) . . ?
Si6 Si5 Si4 76.32(2) . . ?
N5 Si6 Si3 124.97(6) . . ?
N5 Si6 Si1 125.01(5) . . ?
Si3 Si6 Si1 73.07(2) . . ?
N5 Si6 Si5 133.23(6) . . ?
Si3 Si6 Si5 92.00(2) . . ?
Si1 Si6 Si5 89.94(2) . . ?
Br4 Si7 Br5 106.31(2) . . ?
Br4 Si7 Br3 108.37(2) . . ?
Br5 Si7 Br3 107.72(2) . . ?
Br4 Si7 Si3 110.02(2) . . ?
Br5 Si7 Si3 113.21(2) . . ?
Br3 Si7 Si3 110.99(2) . . ?
N1 Si8 C8 108.43(8) . . ?
N1 Si8 C9 111.05(8) . . ?
C8 Si8 C9 108.34(9) . . ?
N1 Si8 C7 108.55(9) . . ?
C8 Si8 C7 112.00(10) . . ?
C9 Si8 C7 108.49(10) . . ?
N2 Si9 C18 109.42(8) . . ?
N2 Si9 C16 110.46(8) . . ?
C18 Si9 C16 110.02(10) . . ?
N2 Si9 C17 111.16(8) . . ?
C18 Si9 C17 109.16(11) . . ?
C16 Si9 C17 106.56(9) . . ?
N3 Si10 C27 111.17(8) . . ?
N3 Si10 C26 108.68(8) . . ?
C27 Si10 C26 106.44(9) . . ?
N3 Si10 C25 110.70(8) . . ?
C27 Si10 C25 111.75(9) . . ?
C26 Si10 C25 107.91(9) . . ?
N4 Si11 C35 110.65(8) . . ?
N4 Si11 C34 110.67(8) . . ?
C35 Si11 C34 109.06(9) . . ?
N4 Si11 C36 109.92(8) . . ?
C35 Si11 C36 106.03(9) . . ?
C34 Si11 C36 110.40(9) . . ?
N5 Si12 C44 110.29(8) . . ?
N5 Si12 C43 110.23(9) . . ?
C44 Si12 C43 108.70(11) . . ?
N5 Si12 C45 111.09(9) . . ?
C44 Si12 C45 109.43(11) . . ?
C43 Si12 C45 107.02(9) . . ?
C1 N1 Si2 114.94(11) . . ?
C1 N1 Si8 116.45(11) . . ?
Si2 N1 Si8 126.05(9) . . ?
C10 N2 Si4 117.04(11) . . ?
C10 N2 Si9 111.08(11) . . ?
Si4 N2 Si9 131.54(9) . . ?
C19 N3 Si5 113.22(11) . . ?
C19 N3 Si10 110.23(11) . . ?
Si5 N3 Si10 136.36(9) . . ?
C28 N4 Si5 116.24(11) . . ?
C28 N4 Si11 112.35(11) . . ?
Si5 N4 Si11 131.07(9) . . ?
C37 N5 Si6 117.53(11) . . ?
C37 N5 Si12 110.83(11) . . ?
Si6 N5 Si12 131.46(9) . . ?
C2 C1 C6 119.00(18) . . ?
C2 C1 N1 119.54(17) . . ?
C6 C1 N1 121.46(17) . . ?
C1 C2 C3 120.2(2) . . ?
C4 C3 C2 120.4(2) . . ?
C5 C4 C3 119.5(2) . . ?
C4 C5 C6 120.5(2) . . ?
C5 C6 C1 120.33(19) . . ?
C15 C10 C11 119.48(17) . . ?
C15 C10 N2 120.25(16) . . ?
C11 C10 N2 120.14(16) . . ?
C12 C11 C10 120.09(19) . . ?
C13 C12 C11 120.2(2) . . ?
C14 C13 C12 120.21(19) . . ?
C13 C14 C15 120.2(2) . . ?
C10 C15 C14 119.85(19) . . ?
C20 C19 C24 119.43(17) . . ?
C20 C19 N3 118.95(16) . . ?
C24 C19 N3 121.47(16) . . ?
C21 C20 C19 120.46(18) . . ?
C22 C21 C20 119.95(19) . . ?
C21 C22 C23 120.13(19) . . ?
C22 C23 C24 119.78(19) . . ?
C19 C24 C23 120.25(19) . . ?
C33 C28 C29 118.78(17) . . ?
C33 C28 N4 120.70(16) . . ?
C29 C28 N4 120.41(16) . . ?
C30 C29 C28 120.19(18) . . ?
C31 C30 C29 120.75(19) . . ?
C30 C31 C32 119.21(19) . . ?
C31 C32 C33 120.24(18) . . ?
C28 C33 C32 120.80(18) . . ?
C38 C37 C42 119.30(16) . . ?
C38 C37 N5 120.27(16) . . ?
C42 C37 N5 120.39(16) . . ?
C37 C38 C39 120.00(17) . . ?
C40 C39 C38 120.48(18) . . ?
C39 C40 C41 119.75(18) . . ?
C40 C41 C42 120.32(18) . . ?
C41 C42 C37 120.15(18) . . ?

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
Br2 Si2 N1 C1 93.32(12) . . . . ?
Si1 Si2 N1 C1 -131.34(11) . . . . ?
Si3 Si2 N1 C1 -38.29(14) . . . . ?
Br2 Si2 N1 Si8 -67.78(11) . . . . ?
Si1 Si2 N1 Si8 67.55(12) . . . . ?
Si3 Si2 N1 Si8 160.61(7) . . . . ?
C8 Si8 N1 C1 -171.90(13) . . . . ?
C9 Si8 N1 C1 -52.97(15) . . . . ?
C7 Si8 N1 C1 66.21(15) . . . . ?
C8 Si8 N1 Si2 -11.04(14) . . . . ?
C9 Si8 N1 Si2 107.88(12) . . . . ?
C7 Si8 N1 Si2 -132.93(12) . . . . ?
Si1 Si4 N2 C10 -138.20(11) . . . . ?
Si3 Si4 N2 C10 -46.40(14) . . . . ?
Si5 Si4 N2 C10 85.31(14) . . . . ?
Si1 Si4 N2 Si9 34.40(14) . . . . ?
Si3 Si4 N2 Si9 126.20(10) . . . . ?
Si5 Si4 N2 Si9 -102.09(11) . . . . ?
C18 Si9 N2 C10 179.09(13) . . . . ?
C16 Si9 N2 C10 57.82(14) . . . . ?
C17 Si9 N2 C10 -60.27(14) . . . . ?
C18 Si9 N2 Si4 6.16(15) . . . . ?
C16 Si9 N2 Si4 -115.12(13) . . . . ?
C17 Si9 N2 Si4 126.80(13) . . . . ?
N4 Si5 N3 C19 -58.99(14) . . . . ?
Si6 Si5 N3 C19 166.97(10) . . . . ?
Si4 Si5 N3 C19 75.52(13) . . . . ?
N4 Si5 N3 Si10 115.47(13) . . . . ?
Si6 Si5 N3 Si10 -18.56(16) . . . . ?
Si4 Si5 N3 Si10 -110.01(12) . . . . ?
C27 Si10 N3 C19 -145.01(12) . . . . ?
C26 Si10 N3 C19 -28.19(14) . . . . ?
C25 Si10 N3 C19 90.16(13) . . . . ?
C27 Si10 N3 Si5 40.40(16) . . . . ?
C26 Si10 N3 Si5 157.23(13) . . . . ?
C25 Si10 N3 Si5 -84.43(15) . . . . ?
N3 Si5 N4 C28 -87.54(13) . . . . ?
Si6 Si5 N4 C28 50.85(13) . . . . ?
Si4 Si5 N4 C28 134.60(11) . . . . ?
N3 Si5 N4 Si11 85.21(12) . . . . ?
Si6 Si5 N4 Si11 -136.40(10) . . . . ?
Si4 Si5 N4 Si11 -52.65(12) . . . . ?
C35 Si11 N4 C28 -71.31(14) . . . . ?
C34 Si11 N4 C28 167.69(12) . . . . ?
C36 Si11 N4 C28 45.47(14) . . . . ?
C35 Si11 N4 Si5 115.73(12) . . . . ?
C34 Si11 N4 Si5 -5.28(14) . . . . ?
C36 Si11 N4 Si5 -127.49(12) . . . . ?
Si3 Si6 N5 C37 76.86(14) . . . . ?
Si1 Si6 N5 C37 170.06(10) . . . . ?
Si5 Si6 N5 C37 -58.89(15) . . . . ?
Si3 Si6 N5 Si12 -108.51(11) . . . . ?
Si1 Si6 N5 Si12 -15.30(15) . . . . ?
Si5 Si6 N5 Si12 115.74(10) . . . . ?
C44 Si12 N5 C37 -179.52(14) . . . . ?
C43 Si12 N5 C37 60.44(14) . . . . ?
C45 Si12 N5 C37 -58.01(14) . . . . ?
C44 Si12 N5 Si6 5.57(16) . . . . ?
C43 Si12 N5 Si6 -114.47(13) . . . . ?
C45 Si12 N5 Si6 127.08(12) . . . . ?
Si2 N1 C1 C2 98.55(18) . . . . ?
Si8 N1 C1 C2 -98.45(18) . . . . ?
Si2 N1 C1 C6 -81.28(19) . . . . ?
Si8 N1 C1 C6 81.7(2) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
N1 C1 C2 C3 179.55(19) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
N1 C1 C6 C5 -179.54(18) . . . . ?
Si4 N2 C10 C15 -103.09(17) . . . . ?
Si9 N2 C10 C15 82.84(18) . . . . ?
Si4 N2 C10 C11 81.02(18) . . . . ?
Si9 N2 C10 C11 -93.05(17) . . . . ?
C15 C10 C11 C12 0.2(3) . . . . ?
N2 C10 C11 C12 176.15(17) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C11 C10 C15 C14 -1.1(3) . . . . ?
N2 C10 C15 C14 -176.98(16) . . . . ?
C13 C14 C15 C10 1.3(3) . . . . ?
Si5 N3 C19 C20 -88.54(17) . . . . ?
Si10 N3 C19 C20 95.53(17) . . . . ?
Si5 N3 C19 C24 95.97(18) . . . . ?
Si10 N3 C19 C24 -79.96(18) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
N3 C19 C20 C21 -175.44(16) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
N3 C19 C24 C23 175.73(17) . . . . ?
C22 C23 C24 C19 -0.8(3) . . . . ?
Si5 N4 C28 C33 77.94(19) . . . . ?
Si11 N4 C28 C33 -96.15(17) . . . . ?
Si5 N4 C28 C29 -105.84(17) . . . . ?
Si11 N4 C28 C29 80.07(18) . . . . ?
C33 C28 C29 C30 1.6(3) . . . . ?
N4 C28 C29 C30 -174.73(17) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C30 C31 C32 C33 1.6(3) . . . . ?
C29 C28 C33 C32 -1.1(3) . . . . ?
N4 C28 C33 C32 175.20(17) . . . . ?
C31 C32 C33 C28 -0.5(3) . . . . ?
Si6 N5 C37 C38 87.34(18) . . . . ?
Si12 N5 C37 C38 -88.35(17) . . . . ?
Si6 N5 C37 C42 -95.02(18) . . . . ?
Si12 N5 C37 C42 89.29(18) . . . . ?
C42 C37 C38 C39 -0.2(3) . . . . ?
N5 C37 C38 C39 177.51(16) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C40 C41 C42 C37 -0.3(3) . . . . ?
C38 C37 C42 C41 0.4(3) . . . . ?
N5 C37 C42 C41 -177.28(17) . . . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.086

