# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jh041220m1_a
_database_code_depnum_ccdc_archive 'CCDC 2123190'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2022-01-31 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            'C67 H100 N8 Si12'
_chemical_formula_weight         1354.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.8395(4)
_cell_length_b                   19.0594(6)
_cell_length_c                   28.7819(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.670(2)
_cell_angle_gamma                90
_cell_volume                     7484.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9724
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.16

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             2904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.313
_exptl_absorpt_coefficient_mu    0.252
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6687
_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            96343
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         27.200
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16565
_reflns_number_gt                14644
_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)+(0.0536P)²+9.6169P] 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         16565
_refine_ls_number_parameters     804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.58750(4) 0.67083(3) 0.58265(2) 0.01268(11) Uani 1 1 d . . . . .
Si2 Si 0.59411(4) 0.61742(3) 0.65678(2) 0.01206(11) Uani 1 1 d . . . . .
Si3 Si 0.75316(4) 0.65769(3) 0.67505(2) 0.01188(11) Uani 1 1 d . . . . .
Si4 Si 0.75361(4) 0.63167(3) 0.59374(2) 0.01190(11) Uani 1 1 d . . . . .
Si5 Si 0.80198(4) 0.74721(3) 0.57615(2) 0.01253(11) Uani 1 1 d . . . . .
Si6 Si 0.68758(4) 0.75606(3) 0.62933(2) 0.01218(11) Uani 1 1 d . . . . .
Si7 Si 0.38328(4) 0.59130(3) 0.67507(2) 0.01552(12) Uani 1 1 d . . . . .
Si8 Si 0.93699(4) 0.69038(3) 0.75700(2) 0.01509(12) Uani 1 1 d . . . . .
Si9 Si 0.75293(4) 0.51095(3) 0.51756(2) 0.01409(11) Uani 1 1 d . . . . .
Si10 Si 0.69968(4) 0.86042(3) 0.50242(2) 0.01884(13) Uani 1 1 d . . . . .
Si11 Si 1.02630(4) 0.71197(3) 0.59480(2) 0.01635(12) Uani 1 1 d . . . . .
Si12 Si 0.51281(4) 0.85995(3) 0.64160(2) 0.01627(12) Uani 1 1 d . . . . .
N1 N 0.50314(12) 0.62362(9) 0.69297(6) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.59242(12) 0.51835(9) 0.65217(6) 0.0135(3) Uani 1 1 d . . . . .
N3 N 0.62387(14) 0.30169(9) 0.64571(7) 0.0224(4) Uani 1 1 d . . . . .
N4 N 0.83693(12) 0.64344(9) 0.72744(6) 0.0150(3) Uani 1 1 d . . . . .
N5 N 0.78875(12) 0.54990(9) 0.57310(6) 0.0143(3) Uani 1 1 d . . . . .
N6 N 0.75458(12) 0.78004(9) 0.51962(6) 0.0153(3) Uani 1 1 d . . . . .
N7 N 0.92678(12) 0.76987(9) 0.58979(6) 0.0155(3) Uani 1 1 d . . . . .
N8 N 0.63541(12) 0.83158(9) 0.65128(6) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.52776(14) 0.64998(10) 0.73981(7) 0.0149(4) Uani 1 1 d . . . . .
C2 C 0.57010(15) 0.71613(11) 0.74822(7) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.581179 0.744323 0.722405 0.021 Uiso 1 1 calc R U . . .
C3 C 0.59623(16) 0.74128(11) 0.79384(8) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.625427 0.786333 0.799037 0.026 Uiso 1 1 calc R U . . .
C4 C 0.57990(17) 0.70083(13) 0.83205(8) 0.0240(5) Uani 1 1 d . . . . .
H4 H 0.598646 0.717760 0.863311 0.029 Uiso 1 1 calc R U . . .
C5 C 0.53624(17) 0.63598(12) 0.82404(8) 0.0234(5) Uani 1 1 d . . . . .
H5 H 0.523492 0.608534 0.849895 0.028 Uiso 1 1 calc R U . . .
C6 C 0.51076(15) 0.61051(11) 0.77845(7) 0.0186(4) Uani 1 1 d . . . . .
H6 H 0.481301 0.565518 0.773488 0.022 Uiso 1 1 calc R U . . .
C7 C 0.34450(16) 0.60432(12) 0.61046(8) 0.0206(4) Uani 1 1 d . . . . .
H7A H 0.349873 0.654116 0.602800 0.031 Uiso 1 1 calc R U . . .
H7B H 0.276379 0.589007 0.601232 0.031 Uiso 1 1 calc R U . . .
H7C H 0.386863 0.576677 0.593355 0.031 Uiso 1 1 calc R U . . .
C8 C 0.29955(16) 0.64036(13) 0.70752(8) 0.0227(4) Uani 1 1 d . . . . .
H8A H 0.313605 0.627776 0.740993 0.034 Uiso 1 1 calc R U . . .
H8B H 0.231466 0.628306 0.694665 0.034 Uiso 1 1 calc R U . . .
H8C H 0.309419 0.690878 0.704027 0.034 Uiso 1 1 calc R U . . .
C9 C 0.36968(17) 0.49531(12) 0.68521(8) 0.0234(5) Uani 1 1 d . . . . .
H9A H 0.411054 0.469016 0.666836 0.035 Uiso 1 1 calc R U . . .
H9B H 0.301035 0.481644 0.675330 0.035 Uiso 1 1 calc R U . . .
H9C H 0.389804 0.484886 0.718783 0.035 Uiso 1 1 calc R U . . .
C10 C 0.61703(15) 0.47916(11) 0.69184(7) 0.0166(4) Uani 1 1 d . . . . .
H10 H 0.628347 0.502517 0.721411 0.020 Uiso 1 1 calc R U . . .
C11 C 0.62626(15) 0.40810(11) 0.69125(7) 0.0176(4) Uani 1 1 d . . . . .
H11 H 0.644113 0.383217 0.720016 0.021 Uiso 1 1 calc R U . . .
C12 C 0.60940(15) 0.37107(11) 0.64803(8) 0.0171(4) Uani 1 1 d . . . . .
C13 C 0.57739(15) 0.41234(11) 0.60722(7) 0.0167(4) Uani 1 1 d . . . . .
H13 H 0.559761 0.390285 0.577402 0.020 Uiso 1 1 calc R U . . .
C14 C 0.57192(14) 0.48370(10) 0.61078(7) 0.0147(4) Uani 1 1 d . . . . .
H14 H 0.552774 0.510176 0.582781 0.018 Uiso 1 1 calc R U . . .
C15 C 0.66428(19) 0.26248(12) 0.68816(9) 0.0295(5) Uani 1 1 d . . . . .
H15A H 0.726887 0.283353 0.702576 0.044 Uiso 1 1 calc R U . . .
H15B H 0.674764 0.213543 0.679816 0.044 Uiso 1 1 calc R U . . .
H15C H 0.618283 0.264241 0.710577 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6089(2) 0.26541(12) 0.60068(9) 0.0295(5) Uani 1 1 d . . . . .
H16A H 0.542352 0.274524 0.584019 0.044 Uiso 1 1 calc R U . . .
H16B H 0.617789 0.214862 0.605989 0.044 Uiso 1 1 calc R U . . .
H16C H 0.656546 0.282379 0.581641 0.044 Uiso 1 1 calc R U . . .
C17 C 0.82008(15) 0.58111(11) 0.75389(7) 0.0165(4) Uani 1 1 d . . . . .
C18 C 0.87005(17) 0.51945(11) 0.74833(8) 0.0224(4) Uani 1 1 d . . . . .
H18 H 0.912632 0.517167 0.725692 0.027 Uiso 1 1 calc R U . . .
C19 C 0.85829(19) 0.46119(12) 0.77555(9) 0.0290(5) Uani 1 1 d . . . . .
H19 H 0.892823 0.419175 0.771449 0.035 Uiso 1 1 calc R U . . .
C20 C 0.79691(19) 0.46370(13) 0.80851(9) 0.0301(5) Uani 1 1 d . . . . .
H20 H 0.789614 0.423736 0.827340 0.036 Uiso 1 1 calc R U . . .
C21 C 0.74601(18) 0.52456(13) 0.81409(8) 0.0266(5) Uani 1 1 d . . . . .
H21 H 0.702859 0.526218 0.836487 0.032 Uiso 1 1 calc R U . . .
C22 C 0.75768(16) 0.58364(12) 0.78697(8) 0.0206(4) Uani 1 1 d . . . . .
H22 H 0.722998 0.625572 0.791112 0.025 Uiso 1 1 calc R U . . .
C23 C 1.04789(16) 0.63343(12) 0.77159(8) 0.0232(5) Uani 1 1 d . . . . .
H23A H 1.036357 0.597814 0.794602 0.035 Uiso 1 1 calc R U . . .
H23B H 1.104392 0.662268 0.784936 0.035 Uiso 1 1 calc R U . . .
H23C H 1.061051 0.610333 0.742877 0.035 Uiso 1 1 calc R U . . .
C24 C 0.96617(16) 0.76733(11) 0.72198(8) 0.0204(4) Uani 1 1 d . . . . .
H24A H 0.935271 0.761328 0.689004 0.031 Uiso 1 1 calc R U . . .
H24B H 1.037360 0.770988 0.723876 0.031 Uiso 1 1 calc R U . . .
H24C H 0.941244 0.810168 0.734626 0.031 Uiso 1 1 calc R U . . .
C25 C 0.90981(17) 0.71983(12) 0.81523(8) 0.0231(5) Uani 1 1 d . . . . .
H25A H 0.852082 0.750425 0.810364 0.035 Uiso 1 1 calc R U . . .
H25B H 0.966170 0.745698 0.832120 0.035 Uiso 1 1 calc R U . . .
H25C H 0.896896 0.678838 0.833812 0.035 Uiso 1 1 calc R U . . .
C26 C 0.85799(15) 0.50504(10) 0.60203(7) 0.0147(4) Uani 1 1 d . . . . .
C27 C 0.95172(16) 0.49530(11) 0.59183(8) 0.0203(4) Uani 1 1 d . . . . .
H27 H 0.974249 0.523987 0.568866 0.024 Uiso 1 1 calc R U . . .
C28 C 1.01250(17) 0.44398(12) 0.61497(9) 0.0254(5) Uani 1 1 d . . . . .
H28 H 1.076459 0.437741 0.607754 0.030 Uiso 1 1 calc R U . . .
C29 C 0.98090(17) 0.40186(12) 0.64841(8) 0.0239(5) Uani 1 1 d . . . . .
H29 H 1.022116 0.365891 0.663586 0.029 Uiso 1 1 calc R U . . .
C30 C 0.88904(17) 0.41244(12) 0.65959(8) 0.0231(5) Uani 1 1 d . . . . .
H30 H 0.867077 0.384061 0.682878 0.028 Uiso 1 1 calc R U . . .
C31 C 0.82849(15) 0.46443(11) 0.63693(8) 0.0193(4) Uani 1 1 d . . . . .
H31 H 0.765999 0.472214 0.645498 0.023 Uiso 1 1 calc R U . . .
C32 C 0.83588(16) 0.53482(11) 0.47549(7) 0.0197(4) Uani 1 1 d . . . . .
H32A H 0.838835 0.586002 0.472800 0.030 Uiso 1 1 calc R U . . .
H32B H 0.810819 0.514568 0.444505 0.030 Uiso 1 1 calc R U . . .
H32C H 0.901699 0.516457 0.486978 0.030 Uiso 1 1 calc R U . . .
C33 C 0.75910(16) 0.41361(11) 0.52418(8) 0.0201(4) Uani 1 1 d . . . . .
H33A H 0.827805 0.398884 0.531633 0.030 Uiso 1 1 calc R U . . .
H33B H 0.728152 0.391500 0.494664 0.030 Uiso 1 1 calc R U . . .
H33C H 0.724586 0.399316 0.549711 0.030 Uiso 1 1 calc R U . . .
C34 C 0.62392(15) 0.53314(11) 0.49182(8) 0.0193(4) Uani 1 1 d . . . . .
H34A H 0.580082 0.496389 0.499909 0.029 Uiso 1 1 calc R U . . .
H34B H 0.617605 0.536546 0.457463 0.029 Uiso 1 1 calc R U . . .
H34C H 0.606200 0.578159 0.504532 0.029 Uiso 1 1 calc R U . . .
C35 C 0.76100(15) 0.73780(10) 0.47888(7) 0.0163(4) Uani 1 1 d . . . . .
C36 C 0.84362(16) 0.73985(11) 0.45739(8) 0.0203(4) Uani 1 1 d . . . . .
H36 H 0.899639 0.765491 0.471717 0.024 Uiso 1 1 calc R U . . .
C37 C 0.84531(17) 0.70502(12) 0.41543(8) 0.0236(5) Uani 1 1 d . . . . .
H37 H 0.902625 0.706571 0.401342 0.028 Uiso 1 1 calc R U . . .
C38 C 0.76410(18) 0.66788(12) 0.39375(8) 0.0236(5) Uani 1 1 d . . . . .
H38 H 0.764903 0.644968 0.364505 0.028 Uiso 1 1 calc R U . . .
C39 C 0.68216(17) 0.66447(11) 0.41499(8) 0.0212(4) Uani 1 1 d . . . . .
H39 H 0.626490 0.638588 0.400532 0.025 Uiso 1 1 calc R U . . .
C40 C 0.68052(16) 0.69873(11) 0.45749(7) 0.0185(4) Uani 1 1 d . . . . .
H40 H 0.624017 0.695491 0.472104 0.022 Uiso 1 1 calc R U . . .
C41 C 0.56700(19) 0.84895(14) 0.47822(10) 0.0354(6) Uani 1 1 d . . . . .
H41A H 0.559936 0.823875 0.448113 0.053 Uiso 1 1 calc R U . . .
H41B H 0.535651 0.895069 0.473288 0.053 Uiso 1 1 calc R U . . .
H41C H 0.535671 0.821876 0.500536 0.053 Uiso 1 1 calc R U . . .
C42 C 0.71354(18) 0.92099(11) 0.55311(8) 0.0232(5) Uani 1 1 d . . . . .
H42A H 0.700082 0.895833 0.581027 0.035 Uiso 1 1 calc R U . . .
H42B H 0.667259 0.959992 0.546058 0.035 Uiso 1 1 calc R U . . .
H42C H 0.780641 0.939315 0.559173 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7574(2) 0.90174(14) 0.45487(9) 0.0361(6) Uani 1 1 d . . . . .
H43A H 0.828303 0.905709 0.465461 0.054 Uiso 1 1 calc R U . . .
H43B H 0.729511 0.948556 0.447804 0.054 Uiso 1 1 calc R U . . .
H43C H 0.744706 0.872604 0.426447 0.054 Uiso 1 1 calc R U . . .
C44 C 0.95038(15) 0.84320(11) 0.58759(8) 0.0177(4) Uani 1 1 d . . . . .
C45 C 0.93328(16) 0.88891(11) 0.62285(8) 0.0213(4) Uani 1 1 d . . . . .
H45 H 0.902780 0.872200 0.647916 0.026 Uiso 1 1 calc R U . . .
C46 C 0.96052(18) 0.95898(12) 0.62172(9) 0.0285(5) Uani 1 1 d . . . . .
H46 H 0.948132 0.989874 0.645946 0.034 Uiso 1 1 calc R U . . .
C47 C 1.00552(19) 0.98416(13) 0.58562(10) 0.0332(6) Uani 1 1 d . . . . .
H47 H 1.024723 1.031978 0.585171 0.040 Uiso 1 1 calc R U . . .
C48 C 1.02216(19) 0.93923(13) 0.55039(10) 0.0314(6) Uani 1 1 d . . . . .
H48 H 1.053152 0.956133 0.525538 0.038 Uiso 1 1 calc R U . . .
C49 C 0.99403(16) 0.86954(12) 0.55091(8) 0.0234(5) Uani 1 1 d . . . . .
H49 H 1.004586 0.839317 0.525995 0.028 Uiso 1 1 calc R U . . .
C50 C 1.14231(16) 0.76253(12) 0.61139(9) 0.0258(5) Uani 1 1 d . . . . .
H50A H 1.153277 0.791770 0.584753 0.039 Uiso 1 1 calc R U . . .
H50B H 1.197247 0.729894 0.619582 0.039 Uiso 1 1 calc R U . . .
H50C H 1.137379 0.792511 0.638556 0.039 Uiso 1 1 calc R U . . .
C51 C 1.02569(16) 0.64625(11) 0.64258(8) 0.0203(4) Uani 1 1 d . . . . .
H51A H 1.051539 0.667782 0.673061 0.030 Uiso 1 1 calc R U . . .
H51B H 1.066781 0.606165 0.637218 0.030 Uiso 1 1 calc R U . . .
H51C H 0.958436 0.630200 0.642636 0.030 Uiso 1 1 calc R U . . .
C52 C 1.02922(17) 0.66379(12) 0.53865(8) 0.0237(5) Uani 1 1 d . . . . .
H52A H 0.966909 0.639151 0.529083 0.036 Uiso 1 1 calc R U . . .
H52B H 1.083012 0.629719 0.543346 0.036 Uiso 1 1 calc R U . . .
H52C H 1.039284 0.697199 0.514022 0.036 Uiso 1 1 calc R U . . .
C53 C 0.69989(14) 0.87575(11) 0.68322(7) 0.0162(4) Uani 1 1 d . . . . .
C54 C 0.71342(16) 0.94626(11) 0.67281(8) 0.0210(4) Uani 1 1 d . . . . .
H54 H 0.681628 0.965133 0.643666 0.025 Uiso 1 1 calc R U . . .
C55 C 0.77289(18) 0.98906(12) 0.70463(8) 0.0249(5) Uani 1 1 d . . . . .
H55 H 0.781640 1.036877 0.696997 0.030 Uiso 1 1 calc R U . . .
C56 C 0.81931(16) 0.96283(12) 0.74717(8) 0.0249(5) Uani 1 1 d . . . . .
H56 H 0.860350 0.992112 0.768786 0.030 Uiso 1 1 calc R U . . .
C57 C 0.80539(16) 0.89348(12) 0.75793(8) 0.0233(5) Uani 1 1 d . . . . .
H57 H 0.836403 0.875129 0.787369 0.028 Uiso 1 1 calc R U . . .
C58 C 0.74657(15) 0.85013(11) 0.72624(8) 0.0189(4) Uani 1 1 d . . . . .
H58 H 0.738227 0.802365 0.734135 0.023 Uiso 1 1 calc R U . . .
C59 C 0.48769(17) 0.90046(13) 0.69743(9) 0.0264(5) Uani 1 1 d . . . . .
H59A H 0.504382 0.867019 0.723405 0.040 Uiso 1 1 calc R U . . .
H59B H 0.418072 0.912685 0.693997 0.040 Uiso 1 1 calc R U . . .
H59C H 0.527450 0.942952 0.704204 0.040 Uiso 1 1 calc R U . . .
C60 C 0.42596(16) 0.78647(12) 0.62657(9) 0.0232(5) Uani 1 1 d . . . . .
H60A H 0.433714 0.766932 0.595911 0.035 Uiso 1 1 calc R U . . .
H60B H 0.358728 0.803574 0.625060 0.035 Uiso 1 1 calc R U . . .
H60C H 0.439409 0.749945 0.650756 0.035 Uiso 1 1 calc R U . . .
C61 C 0.48269(18) 0.92700(13) 0.59390(9) 0.0295(5) Uani 1 1 d . . . . .
H61A H 0.521073 0.969613 0.602643 0.044 Uiso 1 1 calc R U . . .
H61B H 0.412648 0.938203 0.589695 0.044 Uiso 1 1 calc R U . . .
H61C H 0.498559 0.908296 0.564369 0.044 Uiso 1 1 calc R U . . .
C62 C 0.7900(2) 0.22594(14) 0.51818(10) 0.0351(6) Uani 1 1 d . . . . .
H62 H 0.790244 0.265494 0.498111 0.042 Uiso 1 1 calc R U . . .
C63 C 0.8547(2) 0.22239(17) 0.55931(12) 0.0467(7) Uani 1 1 d . . . . .
H63 H 0.899986 0.259476 0.567943 0.056 Uiso 1 1 calc R U . . .
C64 C 0.8544(2) 0.16459(19) 0.58870(12) 0.0515(8) Uani 1 1 d . . . . .
H64 H 0.899879 0.162052 0.617323 0.062 Uiso 1 1 calc R U . . .
C65 C 0.7887(3) 0.11114(16) 0.57639(12) 0.0502(8) Uani 1 1 d . . . . .
H65 H 0.788217 0.071434 0.596315 0.060 Uiso 1 1 calc R U . . .
C66 C 0.7232(3) 0.11584(16) 0.53476(13) 0.0539(9) Uani 1 1 d . . . . .
H66 H 0.676823 0.079444 0.526074 0.065 Uiso 1 1 calc R U . . .
C67 C 0.7249(2) 0.17298(15) 0.50573(11) 0.0449(7) Uani 1 1 d . . . . .
H67 H 0.680319 0.175478 0.476822 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
Si1 Si2 2.3518(7) . ?
Si1 Si4 2.3870(7) . ?
Si1 Si6 2.3953(7) . ?
Si2 N1 1.7678(18) . ?
Si2 N2 1.8929(17) . ?
Si2 Si3 2.3070(7) . ?
Si3 N4 1.7619(17) . ?
Si3 Si6 2.3809(7) . ?
Si3 Si4 2.3931(7) . ?
Si4 N5 1.7651(17) . ?
Si4 Si5 2.3806(7) . ?
Si4 Si6 2.7965(7) . ?
Si5 N7 1.7595(17) . ?
Si5 N6 1.7639(18) . ?
Si5 Si6 2.3858(8) . ?
Si6 N8 1.7733(17) . ?
Si7 N1 1.7633(17) . ?
Si7 C8 1.858(2) . ?
Si7 C7 1.864(2) . ?
Si7 C9 1.867(2) . ?
Si8 N4 1.7454(18) . ?
Si8 C24 1.862(2) . ?
Si8 C25 1.865(2) . ?
Si8 C23 1.869(2) . ?
Si9 N5 1.7565(17) . ?
Si9 C32 1.860(2) . ?
Si9 C34 1.863(2) . ?
Si9 C33 1.866(2) . ?
Si10 N6 1.7443(18) . ?
Si10 C42 1.845(2) . ?
Si10 C41 1.864(3) . ?
Si10 C43 1.871(3) . ?
Si11 N7 1.7519(18) . ?
Si11 C51 1.861(2) . ?
Si11 C50 1.865(2) . ?
Si11 C52 1.865(2) . ?
Si12 N8 1.7580(18) . ?
Si12 C60 1.849(2) . ?
Si12 C59 1.867(2) . ?
Si12 C61 1.871(2) . ?
N1 C1 1.425(3) . ?
N2 C14 1.350(3) . ?
N2 C10 1.359(3) . ?
N3 C12 1.341(3) . ?
N3 C16 1.453(3) . ?
N3 C15 1.461(3) . ?
N4 C17 1.451(3) . ?
N5 C26 1.440(2) . ?
N6 C35 1.437(3) . ?
N7 C44 1.439(3) . ?
N8 C53 1.440(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.388(3) . ?
C10 C11 1.361(3) . ?
C11 C12 1.415(3) . ?
C12 C13 1.421(3) . ?
C13 C14 1.367(3) . ?
C17 C18 1.387(3) . ?
C17 C22 1.390(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.377(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.395(3) . ?
C26 C31 1.383(3) . ?
C26 C27 1.390(3) . ?
C27 C28 1.386(3) . ?
C28 C29 1.380(3) . ?
C29 C30 1.378(3) . ?
C30 C31 1.388(3) . ?
C35 C36 1.389(3) . ?
C35 C40 1.394(3) . ?
C36 C37 1.382(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.377(3) . ?
C39 C40 1.390(3) . ?
C44 C45 1.388(3) . ?
C44 C49 1.395(3) . ?
C45 C46 1.389(3) . ?
C46 C47 1.384(4) . ?
C47 C48 1.376(4) . ?
C48 C49 1.385(3) . ?
C53 C58 1.386(3) . ?
C53 C54 1.396(3) . ?
C54 C55 1.389(3) . ?
C55 C56 1.377(3) . ?
C56 C57 1.378(3) . ?
C57 C58 1.389(3) . ?
C62 C67 1.360(4) . ?
C62 C63 1.361(4) . ?
C63 C64 1.389(5) . ?
C64 C65 1.373(5) . ?
C65 C66 1.378(5) . ?
C66 C67 1.375(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
Si2 Si1 Si4 81.57(2) . . ?
Si2 Si1 Si6 81.60(2) . . ?
Si4 Si1 Si6 71.57(2) . . ?
N1 Si2 N2 96.10(8) . . ?
N1 Si2 Si3 126.17(6) . . ?
N2 Si2 Si3 110.36(6) . . ?
N1 Si2 Si1 125.64(6) . . ?
N2 Si2 Si1 111.72(6) . . ?
Si3 Si2 Si1 87.31(3) . . ?
N4 Si3 Si2 127.53(6) . . ?
N4 Si3 Si6 136.83(6) . . ?
Si2 Si3 Si6 82.84(2) . . ?
N4 Si3 Si4 134.07(6) . . ?
Si2 Si3 Si4 82.37(2) . . ?
Si6 Si3 Si4 71.71(2) . . ?
N5 Si4 Si5 129.94(6) . . ?
N5 Si4 Si1 123.01(6) . . ?
Si5 Si4 Si1 88.92(2) . . ?
N5 Si4 Si3 123.94(6) . . ?
Si5 Si4 Si3 93.62(3) . . ?
Si1 Si4 Si3 84.57(2) . . ?
N5 Si4 Si6 175.85(6) . . ?
Si5 Si4 Si6 54.16(2) . . ?
Si1 Si4 Si6 54.35(2) . . ?
Si3 Si4 Si6 53.94(2) . . ?
N7 Si5 N6 108.52(8) . . ?
N7 Si5 Si4 118.70(6) . . ?
N6 Si5 Si4 116.75(6) . . ?
N7 Si5 Si6 124.88(6) . . ?
N6 Si5 Si6 112.50(6) . . ?
Si4 Si5 Si6 71.85(2) . . ?
N8 Si6 Si3 125.63(6) . . ?
N8 Si6 Si5 129.77(6) . . ?
Si3 Si6 Si5 93.80(3) . . ?
N8 Si6 Si1 121.23(6) . . ?
Si3 Si6 Si1 84.65(2) . . ?
Si5 Si6 Si1 88.60(3) . . ?
N8 Si6 Si4 175.01(6) . . ?
Si3 Si6 Si4 54.35(2) . . ?
Si5 Si6 Si4 53.99(2) . . ?
Si1 Si6 Si4 54.08(2) . . ?
N1 Si7 C8 108.22(9) . . ?
N1 Si7 C7 110.13(9) . . ?
C8 Si7 C7 109.59(10) . . ?
N1 Si7 C9 114.28(9) . . ?
C8 Si7 C9 109.07(11) . . ?
C7 Si7 C9 105.47(10) . . ?
N4 Si8 C24 111.49(9) . . ?
N4 Si8 C25 109.22(10) . . ?
C24 Si8 C25 110.14(10) . . ?
N4 Si8 C23 111.48(9) . . ?
C24 Si8 C23 109.54(10) . . ?
C25 Si8 C23 104.77(11) . . ?
N5 Si9 C32 112.24(9) . . ?
N5 Si9 C34 111.79(9) . . ?
C32 Si9 C34 109.92(10) . . ?
N5 Si9 C33 109.04(9) . . ?
C32 Si9 C33 106.68(10) . . ?
C34 Si9 C33 106.90(10) . . ?
N6 Si10 C42 110.04(9) . . ?
N6 Si10 C41 110.97(10) . . ?
C42 Si10 C41 109.51(12) . . ?
N6 Si10 C43 110.98(11) . . ?
C42 Si10 C43 108.34(12) . . ?
C41 Si10 C43 106.92(14) . . ?
N7 Si11 C51 112.56(9) . . ?
N7 Si11 C50 109.07(10) . . ?
C51 Si11 C50 105.61(11) . . ?
N7 Si11 C52 111.72(10) . . ?
C51 Si11 C52 108.21(10) . . ?
C50 Si11 C52 109.47(11) . . ?
N8 Si12 C60 112.10(9) . . ?
N8 Si12 C59 107.76(10) . . ?
C60 Si12 C59 107.88(11) . . ?
N8 Si12 C61 114.62(10) . . ?
C60 Si12 C61 106.84(11) . . ?
C59 Si12 C61 107.36(12) . . ?
C1 N1 Si7 117.60(13) . . ?
C1 N1 Si2 120.01(13) . . ?
Si7 N1 Si2 122.18(10) . . ?
C14 N2 C10 117.29(17) . . ?
C14 N2 Si2 123.24(14) . . ?
C10 N2 Si2 119.40(14) . . ?
C12 N3 C16 120.92(19) . . ?
C12 N3 C15 120.13(19) . . ?
C16 N3 C15 118.68(19) . . ?
C17 N4 Si8 110.38(12) . . ?
C17 N4 Si3 115.77(13) . . ?
Si8 N4 Si3 133.81(10) . . ?
C26 N5 Si9 109.52(12) . . ?
C26 N5 Si4 121.57(13) . . ?
Si9 N5 Si4 128.89(10) . . ?
C35 N6 Si10 110.13(13) . . ?
C35 N6 Si5 119.30(13) . . ?
Si10 N6 Si5 130.55(10) . . ?
C44 N7 Si11 115.74(13) . . ?
C44 N7 Si5 116.75(13) . . ?
Si11 N7 Si5 126.33(10) . . ?
C53 N8 Si12 113.53(13) . . ?
C53 N8 Si6 117.13(13) . . ?
Si12 N8 Si6 129.28(10) . . ?
C2 C1 C6 118.13(19) . . ?
C2 C1 N1 120.65(18) . . ?
C6 C1 N1 121.22(18) . . ?
C3 C2 C1 120.8(2) . . ?
C2 C3 C4 120.3(2) . . ?
C5 C4 C3 119.3(2) . . ?
C4 C5 C6 120.4(2) . . ?
C5 C6 C1 121.0(2) . . ?
N2 C10 C11 123.19(19) . . ?
C10 C11 C12 120.35(19) . . ?
N3 C12 C11 122.1(2) . . ?
N3 C12 C13 122.21(19) . . ?
C11 C12 C13 115.66(18) . . ?
C14 C13 C12 120.15(19) . . ?
N2 C14 C13 123.15(18) . . ?
C18 C17 C22 119.2(2) . . ?
C18 C17 N4 120.4(2) . . ?
C22 C17 N4 120.29(19) . . ?
C19 C18 C17 120.4(2) . . ?
C20 C19 C18 120.5(2) . . ?
C19 C20 C21 119.7(2) . . ?
C20 C21 C22 120.3(2) . . ?
C17 C22 C21 119.9(2) . . ?
C31 C26 C27 118.59(19) . . ?
C31 C26 N5 120.22(18) . . ?
C27 C26 N5 120.74(18) . . ?
C28 C27 C26 120.4(2) . . ?
C29 C28 C27 120.5(2) . . ?
C30 C29 C28 119.4(2) . . ?
C29 C30 C31 120.2(2) . . ?
C26 C31 C30 120.8(2) . . ?
C36 C35 C40 118.4(2) . . ?
C36 C35 N6 121.05(19) . . ?
C40 C35 N6 120.33(19) . . ?
C37 C36 C35 120.8(2) . . ?
C36 C37 C38 120.5(2) . . ?
C39 C38 C37 119.4(2) . . ?
C38 C39 C40 120.3(2) . . ?
C39 C40 C35 120.6(2) . . ?
C45 C44 C49 118.4(2) . . ?
C45 C44 N7 120.65(19) . . ?
C49 C44 N7 120.9(2) . . ?
C44 C45 C46 120.4(2) . . ?
C47 C46 C45 120.6(2) . . ?
C48 C47 C46 119.3(2) . . ?
C47 C48 C49 120.5(2) . . ?
C48 C49 C44 120.8(2) . . ?
C58 C53 C54 118.15(19) . . ?
C58 C53 N8 120.68(18) . . ?
C54 C53 N8 121.10(19) . . ?
C55 C54 C53 120.6(2) . . ?
C56 C55 C54 120.6(2) . . ?
C55 C56 C57 119.1(2) . . ?
C56 C57 C58 120.8(2) . . ?
C53 C58 C57 120.7(2) . . ?
C67 C62 C63 120.1(3) . . ?
C62 C63 C64 120.1(3) . . ?
C65 C64 C63 120.0(3) . . ?
C64 C65 C66 119.1(3) . . ?
C67 C66 C65 120.3(3) . . ?
C62 C67 C66 120.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 Si7 N1 C1 30.21(17) . . . . ?
C7 Si7 N1 C1 149.98(15) . . . . ?
C9 Si7 N1 C1 -91.52(16) . . . . ?
C8 Si7 N1 Si2 -155.11(12) . . . . ?
C7 Si7 N1 Si2 -35.33(14) . . . . ?
C9 Si7 N1 Si2 83.16(14) . . . . ?
N2 Si2 N1 C1 114.94(15) . . . . ?
Si3 Si2 N1 C1 -5.84(18) . . . . ?
Si1 Si2 N1 C1 -122.75(14) . . . . ?
N2 Si2 N1 Si7 -59.63(12) . . . . ?
Si3 Si2 N1 Si7 179.60(7) . . . . ?
Si1 Si2 N1 Si7 62.69(13) . . . . ?
N1 Si2 N2 C14 121.10(16) . . . . ?
Si3 Si2 N2 C14 -106.62(15) . . . . ?
Si1 Si2 N2 C14 -11.23(17) . . . . ?
N1 Si2 N2 C10 -61.91(16) . . . . ?
Si3 Si2 N2 C10 70.37(15) . . . . ?
Si1 Si2 N2 C10 165.76(13) . . . . ?
C24 Si8 N4 C17 175.97(14) . . . . ?
C25 Si8 N4 C17 -62.09(16) . . . . ?
C23 Si8 N4 C17 53.20(17) . . . . ?
C24 Si8 N4 Si3 -6.58(18) . . . . ?
C25 Si8 N4 Si3 115.36(15) . . . . ?
C23 Si8 N4 Si3 -129.35(15) . . . . ?
Si2 Si3 N4 C17 24.66(18) . . . . ?
Si6 Si3 N4 C17 150.78(12) . . . . ?
Si4 Si3 N4 C17 -96.05(15) . . . . ?
Si2 Si3 N4 Si8 -152.68(10) . . . . ?
Si6 Si3 N4 Si8 -26.6(2) . . . . ?
Si4 Si3 N4 Si8 86.61(15) . . . . ?
C32 Si9 N5 C26 -88.14(15) . . . . ?
C34 Si9 N5 C26 147.81(14) . . . . ?
C33 Si9 N5 C26 29.83(16) . . . . ?
C32 Si9 N5 Si4 90.07(14) . . . . ?
C34 Si9 N5 Si4 -33.97(16) . . . . ?
C33 Si9 N5 Si4 -151.96(13) . . . . ?
Si5 Si4 N5 C26 103.48(15) . . . . ?
Si1 Si4 N5 C26 -135.55(14) . . . . ?
Si3 Si4 N5 C26 -28.02(18) . . . . ?
Si5 Si4 N5 Si9 -74.54(14) . . . . ?
Si1 Si4 N5 Si9 46.43(15) . . . . ?
Si3 Si4 N5 Si9 153.96(9) . . . . ?
C42 Si10 N6 C35 -168.76(14) . . . . ?
C41 Si10 N6 C35 69.88(17) . . . . ?
C43 Si10 N6 C35 -48.86(18) . . . . ?
C42 Si10 N6 Si5 9.79(17) . . . . ?
C41 Si10 N6 Si5 -111.57(16) . . . . ?
C43 Si10 N6 Si5 129.70(15) . . . . ?
N7 Si5 N6 C35 87.99(16) . . . . ?
Si4 Si5 N6 C35 -49.39(17) . . . . ?
Si6 Si5 N6 C35 -129.67(14) . . . . ?
N7 Si5 N6 Si10 -90.45(14) . . . . ?
Si4 Si5 N6 Si10 132.16(11) . . . . ?
Si6 Si5 N6 Si10 51.88(14) . . . . ?
C51 Si11 N7 C44 131.27(16) . . . . ?
C50 Si11 N7 C44 14.40(18) . . . . ?
C52 Si11 N7 C44 -106.75(16) . . . . ?
C51 Si11 N7 Si5 -61.61(15) . . . . ?
C50 Si11 N7 Si5 -178.48(13) . . . . ?
C52 Si11 N7 Si5 60.37(15) . . . . ?
N6 Si5 N7 C44 55.78(17) . . . . ?
Si4 Si5 N7 C44 -167.79(13) . . . . ?
Si6 Si5 N7 C44 -80.74(16) . . . . ?
N6 Si5 N7 Si11 -111.23(13) . . . . ?
Si4 Si5 N7 Si11 25.20(15) . . . . ?
Si6 Si5 N7 Si11 112.25(11) . . . . ?
C60 Si12 N8 C53 -152.08(15) . . . . ?
C59 Si12 N8 C53 -33.52(17) . . . . ?
C61 Si12 N8 C53 85.92(17) . . . . ?
C60 Si12 N8 Si6 25.22(17) . . . . ?
C59 Si12 N8 Si6 143.78(14) . . . . ?
C61 Si12 N8 Si6 -96.78(15) . . . . ?
Si3 Si6 N8 C53 65.85(16) . . . . ?
Si5 Si6 N8 C53 -68.78(17) . . . . ?
Si1 Si6 N8 C53 173.34(12) . . . . ?
Si3 Si6 N8 Si12 -111.37(12) . . . . ?
Si5 Si6 N8 Si12 114.00(12) . . . . ?
Si1 Si6 N8 Si12 -3.88(16) . . . . ?
Si7 N1 C1 C2 -128.80(17) . . . . ?
Si2 N1 C1 C2 56.4(2) . . . . ?
Si7 N1 C1 C6 51.5(2) . . . . ?
Si2 N1 C1 C6 -123.32(18) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
N1 C1 C2 C3 -178.50(19) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
N1 C1 C6 C5 179.02(19) . . . . ?
C14 N2 C10 C11 3.2(3) . . . . ?
Si2 N2 C10 C11 -173.93(16) . . . . ?
N2 C10 C11 C12 -0.5(3) . . . . ?
C16 N3 C12 C11 -178.0(2) . . . . ?
C15 N3 C12 C11 -4.1(3) . . . . ?
C16 N3 C12 C13 1.1(3) . . . . ?
C15 N3 C12 C13 175.1(2) . . . . ?
C10 C11 C12 N3 175.6(2) . . . . ?
C10 C11 C12 C13 -3.6(3) . . . . ?
N3 C12 C13 C14 -174.2(2) . . . . ?
C11 C12 C13 C14 5.0(3) . . . . ?
C10 N2 C14 C13 -1.8(3) . . . . ?
Si2 N2 C14 C13 175.29(16) . . . . ?
C12 C13 C14 N2 -2.4(3) . . . . ?
Si8 N4 C17 C18 -86.0(2) . . . . ?
Si3 N4 C17 C18 96.0(2) . . . . ?
Si8 N4 C17 C22 90.4(2) . . . . ?
Si3 N4 C17 C22 -87.5(2) . . . . ?
C22 C17 C18 C19 -0.3(3) . . . . ?
N4 C17 C18 C19 176.22(19) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C18 C17 C22 C21 0.0(3) . . . . ?
N4 C17 C22 C21 -176.49(19) . . . . ?
C20 C21 C22 C17 0.6(3) . . . . ?
Si9 N5 C26 C31 -103.03(19) . . . . ?
Si4 N5 C26 C31 78.6(2) . . . . ?
Si9 N5 C26 C27 69.1(2) . . . . ?
Si4 N5 C26 C27 -109.2(2) . . . . ?
C31 C26 C27 C28 2.5(3) . . . . ?
N5 C26 C27 C28 -169.8(2) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C27 C26 C31 C30 -3.4(3) . . . . ?
N5 C26 C31 C30 168.92(19) . . . . ?
C29 C30 C31 C26 1.8(3) . . . . ?
Si10 N6 C35 C36 91.7(2) . . . . ?
Si5 N6 C35 C36 -87.1(2) . . . . ?
Si10 N6 C35 C40 -82.4(2) . . . . ?
Si5 N6 C35 C40 98.9(2) . . . . ?
C40 C35 C36 C37 1.1(3) . . . . ?
N6 C35 C36 C37 -173.03(19) . . . . ?
C35 C36 C37 C38 0.6(3) . . . . ?
C36 C37 C38 C39 -1.6(3) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C38 C39 C40 C35 0.9(3) . . . . ?
C36 C35 C40 C39 -1.9(3) . . . . ?
N6 C35 C40 C39 172.31(18) . . . . ?
Si11 N7 C44 C45 -116.20(19) . . . . ?
Si5 N7 C44 C45 75.4(2) . . . . ?
Si11 N7 C44 C49 61.5(2) . . . . ?
Si5 N7 C44 C49 -106.9(2) . . . . ?
C49 C44 C45 C46 -0.9(3) . . . . ?
N7 C44 C45 C46 176.90(19) . . . . ?
C44 C45 C46 C47 -0.4(3) . . . . ?
C45 C46 C47 C48 0.7(4) . . . . ?
C46 C47 C48 C49 0.1(4) . . . . ?
C47 C48 C49 C44 -1.4(4) . . . . ?
C45 C44 C49 C48 1.8(3) . . . . ?
N7 C44 C49 C48 -176.0(2) . . . . ?
Si12 N8 C53 C58 115.46(19) . . . . ?
Si6 N8 C53 C58 -62.2(2) . . . . ?
Si12 N8 C53 C54 -61.4(2) . . . . ?
Si6 N8 C53 C54 120.94(19) . . . . ?
C58 C53 C54 C55 0.6(3) . . . . ?
N8 C53 C54 C55 177.6(2) . . . . ?
C53 C54 C55 C56 -0.3(4) . . . . ?
C54 C55 C56 C57 -0.5(4) . . . . ?
C55 C56 C57 C58 0.9(3) . . . . ?
C54 C53 C58 C57 -0.2(3) . . . . ?
N8 C53 C58 C57 -177.20(19) . . . . ?
C56 C57 C58 C53 -0.5(3) . . . . ?
C67 C62 C63 C64 0.1(5) . . . . ?
C62 C63 C64 C65 -0.3(5) . . . . ?
C63 C64 C65 C66 -0.1(6) . . . . ?
C64 C65 C66 C67 0.8(6) . . . . ?
C63 C62 C67 C66 0.6(5) . . . . ?
C65 C66 C67 C62 -1.1(6) . . . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.081



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

data_jh210522m1_a
_database_code_depnum_ccdc_archive 'CCDC 2123193'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2022-01-31 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            'C60 H90 I2 N6 Si12'
_chemical_formula_weight         1486.25

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.1118(8)
_cell_length_b                   14.4194(9)
_cell_length_c                   38.051(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.277(4)
_cell_angle_gamma                90
_cell_volume                     7150.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.32

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             3064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.598
_exptl_crystal_size_mid          0.481
_exptl_crystal_size_min          0.474
_exptl_absorpt_coefficient_mu    1.121
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5346
_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            95741
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.511
_diffrn_reflns_theta_max         27.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16003
_reflns_number_gt                13301
_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)+(0.0295P)²+71.2981P] 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         16003
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.65921(3) 0.65641(2) 0.51926(2) 0.02304(9) Uani 1 1 d . . . . .
I2 I 1.07674(3) 0.64169(2) 0.57261(2) 0.02357(9) Uani 1 1 d . . . . .
Si1 Si 0.76576(10) 0.63977(9) 0.57568(3) 0.0165(3) Uani 1 1 d . . . . .
Si2 Si 0.92167(11) 0.71154(9) 0.59570(3) 0.0172(3) Uani 1 1 d . . . . .
Si3 Si 0.87154(10) 0.63558(9) 0.64561(3) 0.0154(3) Uani 1 1 d . . . . .
Si4 Si 0.69803(10) 0.67506(9) 0.62968(3) 0.0162(3) Uani 1 1 d . . . . .
Si5 Si 0.64403(10) 0.51730(9) 0.63372(3) 0.0156(3) Uani 1 1 d . . . . .
Si6 Si 0.80270(10) 0.50573(9) 0.60849(3) 0.0154(3) Uani 1 1 d . . . . .
Si7 Si 0.95915(15) 0.89455(11) 0.55590(4) 0.0318(4) Uani 1 1 d . . . . .
Si8 Si 1.07378(11) 0.59745(10) 0.69159(4) 0.0197(3) Uani 1 1 d . . . . .
Si9 Si 0.60669(12) 0.85608(10) 0.66427(4) 0.0214(3) Uani 1 1 d . . . . .
Si10 Si 0.70009(11) 0.38431(10) 0.70236(4) 0.0205(3) Uani 1 1 d . . . . .
Si11 Si 0.41313(11) 0.53548(11) 0.59744(4) 0.0215(3) Uani 1 1 d . . . . .
Si12 Si 0.90865(11) 0.38885(10) 0.55132(4) 0.0186(3) Uani 1 1 d . . . . .
N1 N 0.9457(4) 0.8289(3) 0.59441(11) 0.0230(9) Uani 1 1 d . . . . .
N2 N 0.9441(3) 0.6320(3) 0.68664(11) 0.0175(8) Uani 1 1 d . . . . .
N3 N 0.6372(3) 0.7830(3) 0.62982(11) 0.0195(9) Uani 1 1 d . . . . .
N4 N 0.6363(3) 0.4718(3) 0.67622(11) 0.0186(8) Uani 1 1 d . . . . .
N5 N 0.5357(3) 0.4864(3) 0.60572(11) 0.0194(9) Uani 1 1 d . . . . .
N6 N 0.8658(3) 0.4109(3) 0.59312(11) 0.0180(8) Uani 1 1 d . . . . .
C1 C 0.9807(4) 0.8727(3) 0.62760(13) 0.0216(10) Uani 1 1 d . . . . .
C2 C 1.0798(5) 0.9065(4) 0.63434(15) 0.0289(12) Uani 1 1 d . . . . .
H2 H 1.127207 0.898195 0.617418 0.035 Uiso 1 1 calc R U . . .
C3 C 1.1100(5) 0.9526(4) 0.66576(16) 0.0329(13) Uani 1 1 d . . . . .
H3 H 1.177166 0.977960 0.669726 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0440(5) 0.9622(4) 0.69125(14) 0.0273(12) Uani 1 1 d . . . . .
H4 H 1.065598 0.993021 0.712852 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9465(4) 0.9265(4) 0.68509(14) 0.0247(11) Uani 1 1 d . . . . .
H5 H 0.900648 0.932030 0.702658 0.030 Uiso 1 1 calc R U . . .
C6 C 0.9147(4) 0.8826(4) 0.65344(13) 0.0209(10) Uani 1 1 d . . . . .
H6 H 0.846776 0.858923 0.649365 0.025 Uiso 1 1 calc R U . . .
C7 C 0.8868(6) 0.8341(4) 0.51789(15) 0.0351(14) Uani 1 1 d . . . . .
H7A H 0.915464 0.771955 0.515496 0.053 Uiso 1 1 calc R U . . .
H7B H 0.892400 0.869501 0.496187 0.053 Uiso 1 1 calc R U . . .
H7C H 0.814502 0.829059 0.521924 0.053 Uiso 1 1 calc R U . . .
C8 C 0.9071(7) 1.0119(4) 0.56248(18) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.834889 1.007032 0.566707 0.077 Uiso 1 1 calc R U . . .
H8B H 0.912532 1.049516 0.541305 0.077 Uiso 1 1 calc R U . . .
H8C H 0.946297 1.041332 0.582895 0.077 Uiso 1 1 calc R U . . .
C9 C 1.0933(6) 0.9075(5) 0.54576(18) 0.050(2) Uani 1 1 d . . . . .
H9A H 1.128063 0.954504 0.561352 0.074 Uiso 1 1 calc R U . . .
H9B H 1.093716 0.926705 0.521077 0.074 Uiso 1 1 calc R U . . .
H9C H 1.129131 0.848058 0.549494 0.074 Uiso 1 1 calc R U . . .
C10 C 0.9047(4) 0.6662(4) 0.71772(13) 0.0191(10) Uani 1 1 d . . . . .
C11 C 0.9525(4) 0.7401(4) 0.73657(14) 0.0230(11) Uani 1 1 d . . . . .
H11 H 1.009843 0.769548 0.728095 0.028 Uiso 1 1 calc R U . . .
C12 C 0.9171(4) 0.7712(4) 0.76769(15) 0.0280(12) Uani 1 1 d . . . . .
H12 H 0.950384 0.821433 0.780357 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8340(4) 0.7292(4) 0.78008(14) 0.0278(12) Uani 1 1 d . . . . .
H13 H 0.809911 0.750611 0.801295 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7859(4) 0.6566(4) 0.76188(14) 0.0254(11) Uani 1 1 d . . . . .
H14 H 0.728484 0.627639 0.770506 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8211(4) 0.6251(4) 0.73076(14) 0.0229(11) Uani 1 1 d . . . . .
H15 H 0.787306 0.574685 0.718304 0.027 Uiso 1 1 calc R U . . .
C16 C 1.1605(4) 0.6929(4) 0.68150(15) 0.0280(12) Uani 1 1 d . . . . .
H16A H 1.136819 0.719282 0.658297 0.042 Uiso 1 1 calc R U . . .
H16B H 1.230317 0.668807 0.681247 0.042 Uiso 1 1 calc R U . . .
H16C H 1.160330 0.741215 0.699617 0.042 Uiso 1 1 calc R U . . .
C17 C 1.1043(4) 0.5555(4) 0.73776(15) 0.0285(12) Uani 1 1 d . . . . .
H17A H 1.115162 0.608764 0.753739 0.043 Uiso 1 1 calc R U . . .
H17B H 1.166657 0.517627 0.739401 0.043 Uiso 1 1 calc R U . . .
H17C H 1.047089 0.518109 0.744464 0.043 Uiso 1 1 calc R U . . .
C18 C 1.0877(4) 0.4979(4) 0.66167(14) 0.0239(11) Uani 1 1 d . . . . .
H18A H 1.044875 0.446332 0.668214 0.036 Uiso 1 1 calc R U . . .
H18B H 1.159668 0.478176 0.663750 0.036 Uiso 1 1 calc R U . . .
H18C H 1.065994 0.516434 0.637217 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6008(5) 0.8203(4) 0.59530(14) 0.0259(12) Uani 1 1 d . . . . .
C20 C 0.6653(5) 0.8744(4) 0.57783(16) 0.0332(13) Uani 1 1 d . . . . .
H20 H 0.734046 0.884644 0.587743 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6290(7) 0.9143(4) 0.54536(17) 0.0454(18) Uani 1 1 d . . . . .
H21 H 0.673440 0.951382 0.533136 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5296(7) 0.9002(5) 0.53102(18) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.505357 0.927846 0.509031 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4661(7) 0.8468(5) 0.54822(19) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.397571 0.836464 0.538077 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5006(5) 0.8068(4) 0.58073(17) 0.0353(14) Uani 1 1 d . . . . .
H24 H 0.455313 0.770256 0.592848 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6857(5) 0.8277(4) 0.70618(15) 0.0294(12) Uani 1 1 d . . . . .
H25A H 0.652871 0.777640 0.718233 0.044 Uiso 1 1 calc R U . . .
H25B H 0.692015 0.882742 0.721381 0.044 Uiso 1 1 calc R U . . .
H25C H 0.754024 0.807780 0.701116 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4686(4) 0.8472(4) 0.67145(16) 0.0276(12) Uani 1 1 d . . . . .
H26A H 0.425892 0.864648 0.649709 0.041 Uiso 1 1 calc R U . . .
H26B H 0.454446 0.889055 0.690630 0.041 Uiso 1 1 calc R U . . .
H26C H 0.452977 0.783320 0.677802 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6334(5) 0.9778(4) 0.65223(16) 0.0295(12) Uani 1 1 d . . . . .
H27A H 0.704080 0.982703 0.646338 0.044 Uiso 1 1 calc R U . . .
H27B H 0.624261 1.018578 0.672254 0.044 Uiso 1 1 calc R U . . .
H27C H 0.585858 0.996321 0.631760 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5484(4) 0.5050(4) 0.69257(13) 0.0196(10) Uani 1 1 d . . . . .
C29 C 0.5523(4) 0.5912(4) 0.70844(14) 0.0227(11) Uani 1 1 d . . . . .
H29 H 0.609100 0.630863 0.706157 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4741(4) 0.6209(4) 0.72775(15) 0.0290(12) Uani 1 1 d . . . . .
H30 H 0.478306 0.679968 0.738877 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3905(4) 0.5644(5) 0.73072(16) 0.0330(13) Uani 1 1 d . . . . .
H31 H 0.337683 0.583489 0.744358 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3846(4) 0.4799(5) 0.71360(14) 0.0290(12) Uani 1 1 d . . . . .
H32 H 0.326188 0.441655 0.715041 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4624(4) 0.4495(4) 0.69426(14) 0.0251(11) Uani 1 1 d . . . . .
H33 H 0.456762 0.391510 0.682358 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6844(5) 0.4075(4) 0.74979(14) 0.0294(12) Uani 1 1 d . . . . .
H34A H 0.712152 0.468971 0.756407 0.044 Uiso 1 1 calc R U . . .
H34B H 0.721514 0.360292 0.764662 0.044 Uiso 1 1 calc R U . . .
H34C H 0.611441 0.405494 0.753168 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6444(5) 0.2670(4) 0.69333(16) 0.0308(13) Uani 1 1 d . . . . .
H35A H 0.576523 0.263911 0.701799 0.046 Uiso 1 1 calc R U . . .
H35B H 0.689424 0.220293 0.705601 0.046 Uiso 1 1 calc R U . . .
H35C H 0.637860 0.255036 0.667831 0.046 Uiso 1 1 calc R U . . .
C36 C 0.8397(4) 0.3844(4) 0.69777(15) 0.0249(11) Uani 1 1 d . . . . .
H36A H 0.857566 0.441344 0.685772 0.037 Uiso 1 1 calc R U . . .
H36B H 0.856564 0.330473 0.683863 0.037 Uiso 1 1 calc R U . . .
H36C H 0.878492 0.381562 0.721263 0.037 Uiso 1 1 calc R U . . .
C37 C 0.5422(4) 0.3974(4) 0.58865(14) 0.0199(10) Uani 1 1 d . . . . .
C38 C 0.5162(4) 0.3167(4) 0.60528(15) 0.0247(11) Uani 1 1 d . . . . .
H38 H 0.495671 0.319646 0.628433 0.030 Uiso 1 1 calc R U . . .
C39 C 0.5199(4) 0.2321(4) 0.58862(17) 0.0304(13) Uani 1 1 d . . . . .
H39 H 0.502132 0.177260 0.600362 0.036 Uiso 1 1 calc R U . . .
C40 C 0.5492(4) 0.2268(4) 0.55504(17) 0.0331(13) Uani 1 1 d . . . . .
H40 H 0.551672 0.168530 0.543513 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5748(4) 0.3067(4) 0.53836(15) 0.0291(12) Uani 1 1 d . . . . .
H41 H 0.595098 0.303024 0.515193 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5716(4) 0.3919(4) 0.55451(14) 0.0237(11) Uani 1 1 d . . . . .
H42 H 0.589130 0.446469 0.542545 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3132(4) 0.4468(4) 0.60089(18) 0.0329(13) Uani 1 1 d . . . . .
H43A H 0.321293 0.396827 0.583959 0.049 Uiso 1 1 calc R U . . .
H43B H 0.245257 0.475082 0.595625 0.049 Uiso 1 1 calc R U . . .
H43C H 0.319878 0.421373 0.624919 0.049 Uiso 1 1 calc R U . . .
C44 C 0.3925(4) 0.5820(4) 0.55171(14) 0.0271(12) Uani 1 1 d . . . . .
H44A H 0.444119 0.629618 0.548628 0.041 Uiso 1 1 calc R U . . .
H44B H 0.323815 0.609379 0.547567 0.041 Uiso 1 1 calc R U . . .
H44C H 0.398657 0.531608 0.534793 0.041 Uiso 1 1 calc R U . . .
C45 C 0.3970(4) 0.6275(4) 0.63075(15) 0.0278(12) Uani 1 1 d . . . . .
H45A H 0.378200 0.598932 0.652514 0.042 Uiso 1 1 calc R U . . .
H45B H 0.342702 0.670359 0.621371 0.042 Uiso 1 1 calc R U . . .
H45C H 0.461537 0.661596 0.635901 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8706(4) 0.3249(3) 0.61271(13) 0.0196(10) Uani 1 1 d . . . . .
C47 C 0.9646(4) 0.2899(4) 0.62791(14) 0.0223(10) Uani 1 1 d . . . . .
H47 H 1.025265 0.325777 0.627727 0.027 Uiso 1 1 calc R U . . .
C48 C 0.9691(5) 0.2031(4) 0.64317(14) 0.0267(12) Uani 1 1 d . . . . .
H48 H 1.033361 0.179042 0.652993 0.032 Uiso 1 1 calc R U . . .
C49 C 0.8820(5) 0.1511(4) 0.64437(16) 0.0319(13) Uani 1 1 d . . . . .
H49 H 0.885699 0.092023 0.655477 0.038 Uiso 1 1 calc R U . . .
C50 C 0.7886(5) 0.1855(4) 0.62925(15) 0.0286(12) Uani 1 1 d . . . . .
H50 H 0.728062 0.149473 0.629584 0.034 Uiso 1 1 calc R U . . .
C51 C 0.7839(4) 0.2714(4) 0.61383(14) 0.0225(10) Uani 1 1 d . . . . .
H51 H 0.719521 0.294677 0.603697 0.027 Uiso 1 1 calc R U . . .
C52 C 0.8693(4) 0.4818(4) 0.51937(13) 0.0220(10) Uani 1 1 d . . . . .
H52A H 0.794203 0.484122 0.515295 0.033 Uiso 1 1 calc R U . . .
H52B H 0.897189 0.469121 0.496989 0.033 Uiso 1 1 calc R U . . .
H52C H 0.895470 0.541403 0.528834 0.033 Uiso 1 1 calc R U . . .
C53 C 0.8519(5) 0.2786(4) 0.53310(15) 0.0276(12) Uani 1 1 d . . . . .
H53A H 0.885820 0.226177 0.545894 0.041 Uiso 1 1 calc R U . . .
H53B H 0.861407 0.274072 0.507967 0.041 Uiso 1 1 calc R U . . .
H53C H 0.778407 0.277535 0.535807 0.041 Uiso 1 1 calc R U . . .
C54 C 1.0497(4) 0.3725(4) 0.55514(15) 0.0261(11) Uani 1 1 d . . . . .
H54A H 1.083112 0.420890 0.570375 0.039 Uiso 1 1 calc R U . . .
H54B H 1.073311 0.376375 0.531626 0.039 Uiso 1 1 calc R U . . .
H54C H 1.067150 0.311443 0.565437 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3027(7) 0.0862(7) 0.5718(4) 0.082(4) Uani 1 1 d . . . . .
H55 H 0.304429 0.064537 0.548246 0.098 Uiso 1 1 calc R U . . .
C56 C 0.2530(6) 0.1683(6) 0.5777(3) 0.065(3) Uani 1 1 d . . . . .
H56 H 0.220583 0.203354 0.558476 0.078 Uiso 1 1 calc R U . . .
C57 C 0.2513(6) 0.1980(5) 0.6115(3) 0.056(2) Uani 1 1 d . . . . .
H57 H 0.215953 0.253509 0.615911 0.067 Uiso 1 1 calc R U . . .
C58 C 0.2998(8) 0.1491(7) 0.6391(3) 0.081(4) Uani 1 1 d . . . . .
H58 H 0.299320 0.171261 0.662643 0.097 Uiso 1 1 calc R U . . .
C59 C 0.3497(8) 0.0669(7) 0.6328(3) 0.083(4) Uani 1 1 d . . . . .
H59 H 0.383941 0.032843 0.651949 0.100 Uiso 1 1 calc R U . . .
C60 C 0.3497(7) 0.0357(6) 0.5996(4) 0.072(3) Uani 1 1 d . . . . .
H60 H 0.382126 -0.021511 0.595285 0.087 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 Si1 2.4418(14) . ?
I2 Si2 2.5122(14) . ?
Si1 Si6 2.3232(19) . ?
Si1 Si2 2.343(2) . ?
Si1 Si4 2.3811(18) . ?
Si2 N1 1.723(5) . ?
Si2 Si3 2.3475(18) . ?
Si3 N2 1.738(4) . ?
Si3 Si4 2.3591(19) . ?
Si3 Si6 2.4570(19) . ?
Si4 N3 1.749(4) . ?
Si4 Si5 2.3924(19) . ?
Si5 N5 1.738(4) . ?
Si5 N4 1.759(4) . ?
Si5 Si6 2.3905(18) . ?
Si6 N6 1.733(4) . ?
Si7 N1 1.770(5) . ?
Si7 C9 1.851(8) . ?
Si7 C8 1.852(7) . ?
Si7 C7 1.857(6) . ?
Si8 N2 1.761(4) . ?
Si8 C16 1.853(6) . ?
Si8 C18 1.854(6) . ?
Si8 C17 1.860(6) . ?
Si9 N3 1.762(4) . ?
Si9 C25 1.850(6) . ?
Si9 C27 1.857(6) . ?
Si9 C26 1.865(6) . ?
Si10 N4 1.760(4) . ?
Si10 C36 1.857(5) . ?
Si10 C35 1.859(6) . ?
Si10 C34 1.869(6) . ?
Si11 N5 1.752(4) . ?
Si11 C43 1.846(6) . ?
Si11 C44 1.857(6) . ?
Si11 C45 1.863(6) . ?
Si12 N6 1.772(4) . ?
Si12 C52 1.845(5) . ?
Si12 C54 1.854(5) . ?
Si12 C53 1.857(6) . ?
N1 C1 1.441(7) . ?
N2 C10 1.429(6) . ?
N3 C19 1.451(6) . ?
N4 C28 1.449(6) . ?
N5 C37 1.446(7) . ?
N6 C46 1.444(6) . ?
C1 C2 1.386(8) . ?
C1 C6 1.387(7) . ?
C2 C3 1.387(8) . ?
C3 C4 1.375(8) . ?
C4 C5 1.375(8) . ?
C5 C6 1.384(7) . ?
C10 C15 1.385(7) . ?
C10 C11 1.394(7) . ?
C11 C12 1.392(8) . ?
C12 C13 1.373(8) . ?
C13 C14 1.372(8) . ?
C14 C15 1.393(7) . ?
C19 C20 1.375(9) . ?
C19 C24 1.382(9) . ?
C20 C21 1.398(9) . ?
C21 C22 1.371(12) . ?
C22 C23 1.354(12) . ?
C23 C24 1.394(9) . ?
C28 C29 1.381(8) . ?
C28 C33 1.390(7) . ?
C29 C30 1.392(8) . ?
C30 C31 1.380(9) . ?
C31 C32 1.380(9) . ?
C32 C33 1.392(8) . ?
C37 C38 1.385(8) . ?
C37 C42 1.397(7) . ?
C38 C39 1.377(8) . ?
C39 C40 1.376(9) . ?
C40 C41 1.375(9) . ?
C41 C42 1.376(8) . ?
C46 C51 1.378(7) . ?
C46 C47 1.397(7) . ?
C47 C48 1.377(8) . ?
C48 C49 1.370(9) . ?
C49 C50 1.386(9) . ?
C50 C51 1.370(8) . ?
C55 C60 1.374(16) . ?
C55 C56 1.382(13) . ?
C56 C57 1.357(13) . ?
C57 C58 1.365(13) . ?
C58 C59 1.388(12) . ?
C59 C60 1.342(16) . ?

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
Si6 Si1 Si2 93.98(7) . . ?
Si6 Si1 Si4 77.85(6) . . ?
Si2 Si1 Si4 91.11(6) . . ?
Si6 Si1 I1 128.31(7) . . ?
Si2 Si1 I1 129.61(7) . . ?
Si4 Si1 I1 120.42(7) . . ?
N1 Si2 Si1 125.47(18) . . ?
N1 Si2 Si3 123.34(16) . . ?
Si1 Si2 Si3 75.26(6) . . ?
N1 Si2 I2 103.07(17) . . ?
Si1 Si2 I2 114.83(6) . . ?
Si3 Si2 I2 113.88(6) . . ?
N2 Si3 Si2 124.49(16) . . ?
N2 Si3 Si4 130.99(15) . . ?
Si2 Si3 Si4 91.55(7) . . ?
N2 Si3 Si6 128.62(16) . . ?
Si2 Si3 Si6 90.47(6) . . ?
Si4 Si3 Si6 75.69(6) . . ?
N3 Si4 Si3 129.88(17) . . ?
N3 Si4 Si1 113.95(16) . . ?
Si3 Si4 Si1 74.33(6) . . ?
N3 Si4 Si5 135.04(16) . . ?
Si3 Si4 Si5 92.18(7) . . ?
Si1 Si4 Si5 89.61(6) . . ?
N5 Si5 N4 110.0(2) . . ?
N5 Si5 Si6 115.15(16) . . ?
N4 Si5 Si6 118.93(15) . . ?
N5 Si5 Si4 115.59(16) . . ?
N4 Si5 Si4 117.46(16) . . ?
Si6 Si5 Si4 76.34(6) . . ?
N6 Si6 Si1 123.67(16) . . ?
N6 Si6 Si5 131.23(16) . . ?
Si1 Si6 Si5 91.05(7) . . ?
N6 Si6 Si3 129.55(16) . . ?
Si1 Si6 Si3 73.55(6) . . ?
Si5 Si6 Si3 89.83(6) . . ?
N1 Si7 C9 114.2(3) . . ?
N1 Si7 C8 107.8(3) . . ?
C9 Si7 C8 108.0(4) . . ?
N1 Si7 C7 107.8(2) . . ?
C9 Si7 C7 107.5(3) . . ?
C8 Si7 C7 111.7(3) . . ?
N2 Si8 C16 112.0(2) . . ?
N2 Si8 C18 108.2(2) . . ?
C16 Si8 C18 110.1(3) . . ?
N2 Si8 C17 107.3(2) . . ?
C16 Si8 C17 111.3(3) . . ?
C18 Si8 C17 107.6(3) . . ?
N3 Si9 C25 111.0(2) . . ?
N3 Si9 C27 108.5(2) . . ?
C25 Si9 C27 108.6(3) . . ?
N3 Si9 C26 111.8(2) . . ?
C25 Si9 C26 108.6(3) . . ?
C27 Si9 C26 108.2(3) . . ?
N4 Si10 C36 111.0(2) . . ?
N4 Si10 C35 113.2(3) . . ?
C36 Si10 C35 110.8(3) . . ?
N4 Si10 C34 108.8(2) . . ?
C36 Si10 C34 107.7(3) . . ?
C35 Si10 C34 105.0(3) . . ?
N5 Si11 C43 110.6(3) . . ?
N5 Si11 C44 110.6(2) . . ?
C43 Si11 C44 106.6(3) . . ?
N5 Si11 C45 109.6(2) . . ?
C43 Si11 C45 108.1(3) . . ?
C44 Si11 C45 111.4(3) . . ?
N6 Si12 C52 111.6(2) . . ?
N6 Si12 C54 111.3(2) . . ?
C52 Si12 C54 110.4(3) . . ?
N6 Si12 C53 109.6(2) . . ?
C52 Si12 C53 107.7(3) . . ?
C54 Si12 C53 106.0(3) . . ?
C1 N1 Si2 116.5(3) . . ?
C1 N1 Si7 116.1(3) . . ?
Si2 N1 Si7 125.8(3) . . ?
C10 N2 Si3 121.4(3) . . ?
C10 N2 Si8 116.2(3) . . ?
Si3 N2 Si8 122.1(2) . . ?
C19 N3 Si4 115.6(3) . . ?
C19 N3 Si9 111.9(3) . . ?
Si4 N3 Si9 132.5(3) . . ?
C28 N4 Si5 113.6(3) . . ?
C28 N4 Si10 110.2(3) . . ?
Si5 N4 Si10 135.7(3) . . ?
C37 N5 Si5 114.7(3) . . ?
C37 N5 Si11 112.1(3) . . ?
Si5 N5 Si11 132.8(3) . . ?
C46 N6 Si6 119.9(3) . . ?
C46 N6 Si12 108.0(3) . . ?
Si6 N6 Si12 130.9(3) . . ?
C2 C1 C6 118.6(5) . . ?
C2 C1 N1 121.3(5) . . ?
C6 C1 N1 120.2(5) . . ?
C1 C2 C3 120.1(5) . . ?
C4 C3 C2 120.9(6) . . ?
C3 C4 C5 119.2(5) . . ?
C4 C5 C6 120.4(5) . . ?
C5 C6 C1 120.8(5) . . ?
C15 C10 C11 118.2(5) . . ?
C15 C10 N2 121.3(5) . . ?
C11 C10 N2 120.4(5) . . ?
C12 C11 C10 120.7(5) . . ?
C13 C12 C11 120.1(5) . . ?
C14 C13 C12 120.1(5) . . ?
C13 C14 C15 120.1(5) . . ?
C10 C15 C14 120.9(5) . . ?
C20 C19 C24 119.6(6) . . ?
C20 C19 N3 119.3(5) . . ?
C24 C19 N3 121.0(5) . . ?
C19 C20 C21 119.5(7) . . ?
C22 C21 C20 120.5(7) . . ?
C23 C22 C21 120.0(6) . . ?
C22 C23 C24 120.4(7) . . ?
C19 C24 C23 120.0(7) . . ?
C29 C28 C33 119.3(5) . . ?
C29 C28 N4 119.5(5) . . ?
C33 C28 N4 121.1(5) . . ?
C28 C29 C30 120.9(5) . . ?
C31 C30 C29 120.0(6) . . ?
C32 C31 C30 119.1(5) . . ?
C31 C32 C33 121.4(6) . . ?
C28 C33 C32 119.2(5) . . ?
C38 C37 C42 119.0(5) . . ?
C38 C37 N5 120.8(5) . . ?
C42 C37 N5 120.2(5) . . ?
C39 C38 C37 120.7(5) . . ?
C40 C39 C38 120.3(6) . . ?
C41 C40 C39 119.3(6) . . ?
C40 C41 C42 121.4(5) . . ?
C41 C42 C37 119.4(5) . . ?
C51 C46 C47 118.6(5) . . ?
C51 C46 N6 120.4(5) . . ?
C47 C46 N6 120.7(5) . . ?
C48 C47 C46 119.9(5) . . ?
C49 C48 C47 120.9(5) . . ?
C48 C49 C50 119.4(5) . . ?
C51 C50 C49 119.8(6) . . ?
C50 C51 C46 121.4(5) . . ?
C60 C55 C56 120.5(11) . . ?
C57 C56 C55 118.8(10) . . ?
C56 C57 C58 120.9(8) . . ?
C57 C58 C59 119.7(11) . . ?
C60 C59 C58 119.9(10) . . ?
C59 C60 C55 120.1(9) . . ?

_refine_diff_density_max         1.563
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.150



####################################################################### 
# 
# 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_jh210616m1_a
_database_code_depnum_ccdc_archive 'CCDC 2123192'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2022-01-31 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            'C69 H103 I N6 Si12'
_chemical_formula_weight         1480.55

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.5605(4)
_cell_length_b                   24.9675(9)
_cell_length_c                   25.2389(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.567(2)
_cell_angle_gamma                90
_cell_volume                     7725.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9643
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.25

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             3120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.537
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.354
_exptl_absorpt_coefficient_mu    0.643
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6228
_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            86272
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         27.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17205
_reflns_number_gt                15014
_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)+(0.0590P)²+13.1231P] 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         17205
_refine_ls_number_parameters     814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.64308(2) 0.40850(2) 0.58912(2) 0.01748(6) Uani 1 1 d . . . . .
Si1 Si 0.55026(5) 0.37772(3) 0.72502(3) 0.01421(14) Uani 1 1 d . . . . .
Si2 Si 0.50468(5) 0.36061(3) 0.63231(3) 0.01433(14) Uani 1 1 d . . . . .
Si3 Si 0.36186(5) 0.41608(3) 0.64437(3) 0.01359(14) Uani 1 1 d . . . . .
Si4 Si 0.36624(5) 0.37897(3) 0.73266(3) 0.01383(14) Uani 1 1 d . . . . .
Si5 Si 0.39779(5) 0.46224(3) 0.77907(3) 0.01396(14) Uani 1 1 d . . . . .
Si6 Si 0.49706(5) 0.46816(3) 0.70846(3) 0.01363(14) Uani 1 1 d . . . . .
Si7 Si 0.60129(6) 0.25364(3) 0.60220(3) 0.01819(15) Uani 1 1 d . . . . .
Si8 Si 0.23420(6) 0.46682(3) 0.53365(3) 0.01648(14) Uani 1 1 d . . . . .
Si9 Si 0.31047(6) 0.25649(3) 0.74528(3) 0.01706(14) Uani 1 1 d . . . . .
Si10 Si 0.58209(6) 0.49508(3) 0.87682(3) 0.01796(15) Uani 1 1 d . . . . .
Si11 Si 0.22856(6) 0.55838(3) 0.73958(3) 0.01685(14) Uani 1 1 d . . . . .
Si12 Si 0.72531(6) 0.52571(3) 0.70854(3) 0.01646(14) Uani 1 1 d . . . . .
N1 N 0.49206(17) 0.29764(9) 0.60248(9) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.24520(16) 0.43311(9) 0.59607(9) 0.0153(4) Uani 1 1 d . . . . .
N3 N 0.29522(17) 0.32571(9) 0.75219(9) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.47610(18) 0.45303(9) 0.84486(9) 0.0166(4) Uani 1 1 d . . . . .
N5 N 0.29625(17) 0.50871(9) 0.78361(9) 0.0164(4) Uani 1 1 d . . . . .
N6 N 0.58271(17) 0.51875(9) 0.69448(9) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.6728(2) 0.35005(11) 0.77402(11) 0.0192(5) Uani 1 1 d . . . . .
H1A H 0.658581 0.312870 0.782828 0.029 Uiso 1 1 calc R U . . .
H1B H 0.687113 0.371565 0.807296 0.029 Uiso 1 1 calc R U . . .
H1C H 0.736404 0.351334 0.757437 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3963(2) 0.28691(11) 0.56069(11) 0.0187(5) Uani 1 1 d . . . . .
C3 C 0.3769(2) 0.31405(12) 0.51153(12) 0.0246(6) Uani 1 1 d . . . . .
H3 H 0.426878 0.340583 0.505220 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2847(3) 0.30269(13) 0.47145(13) 0.0334(7) Uani 1 1 d . . . . .
H4 H 0.271320 0.321979 0.438211 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2126(3) 0.26334(14) 0.47987(14) 0.0359(8) Uani 1 1 d . . . . .
H5 H 0.150004 0.255335 0.452333 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2317(2) 0.23588(13) 0.52824(14) 0.0315(7) Uani 1 1 d . . . . .
H6 H 0.182282 0.208884 0.534133 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3234(2) 0.24750(11) 0.56862(12) 0.0234(6) Uani 1 1 d . . . . .
H7 H 0.336230 0.228286 0.601892 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6549(2) 0.26265(12) 0.53939(12) 0.0255(6) Uani 1 1 d . . . . .
H8A H 0.594521 0.260480 0.507500 0.038 Uiso 1 1 calc R U . . .
H8B H 0.708168 0.234450 0.537414 0.038 Uiso 1 1 calc R U . . .
H8C H 0.690171 0.297748 0.540279 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5548(2) 0.18306(11) 0.60310(12) 0.0251(6) Uani 1 1 d . . . . .
H9A H 0.520104 0.177744 0.633928 0.038 Uiso 1 1 calc R U . . .
H9B H 0.617618 0.159006 0.606628 0.038 Uiso 1 1 calc R U . . .
H9C H 0.502180 0.175195 0.569231 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7093(2) 0.26673(12) 0.66387(11) 0.0236(6) Uani 1 1 d . . . . .
H10A H 0.733718 0.303979 0.663566 0.035 Uiso 1 1 calc R U . . .
H10B H 0.771070 0.242655 0.664283 0.035 Uiso 1 1 calc R U . . .
H10C H 0.679988 0.260455 0.696290 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1453(2) 0.40672(10) 0.60044(10) 0.0161(5) Uani 1 1 d . . . . .
C12 C 0.1313(2) 0.35249(12) 0.58899(11) 0.0211(5) Uani 1 1 d . . . . .
H12 H 0.190453 0.332101 0.581797 0.025 Uiso 1 1 calc R U . . .
C13 C 0.0320(2) 0.32767(12) 0.58791(12) 0.0252(6) Uani 1 1 d . . . . .
H13 H 0.023333 0.290534 0.579943 0.030 Uiso 1 1 calc R U . . .
C14 C -0.0546(2) 0.35725(13) 0.59850(12) 0.0266(6) Uani 1 1 d . . . . .
H14 H -0.122968 0.340518 0.597450 0.032 Uiso 1 1 calc R U . . .
C15 C -0.0410(2) 0.41095(12) 0.61054(12) 0.0237(6) Uani 1 1 d . . . . .
H15 H -0.100087 0.431046 0.618215 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0581(2) 0.43605(12) 0.61158(11) 0.0206(5) Uani 1 1 d . . . . .
H16 H 0.066585 0.473133 0.619869 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3672(2) 0.46385(11) 0.51325(11) 0.0212(5) Uani 1 1 d . . . . .
H17A H 0.426471 0.466818 0.545552 0.032 Uiso 1 1 calc R U . . .
H17B H 0.372083 0.493453 0.488396 0.032 Uiso 1 1 calc R U . . .
H17C H 0.373350 0.429695 0.495011 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1290(2) 0.43186(13) 0.48189(11) 0.0248(6) Uani 1 1 d . . . . .
H18A H 0.151836 0.394788 0.478084 0.037 Uiso 1 1 calc R U . . .
H18B H 0.120377 0.450324 0.446952 0.037 Uiso 1 1 calc R U . . .
H18C H 0.059308 0.432058 0.493386 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1910(2) 0.53755(12) 0.53526(11) 0.0224(6) Uani 1 1 d . . . . .
H19A H 0.123016 0.539401 0.548217 0.034 Uiso 1 1 calc R U . . .
H19B H 0.179290 0.552738 0.498640 0.034 Uiso 1 1 calc R U . . .
H19C H 0.247894 0.557963 0.559765 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1980(2) 0.33890(10) 0.77135(11) 0.0171(5) Uani 1 1 d . . . . .
C21 C 0.1023(2) 0.35289(11) 0.73520(12) 0.0213(5) Uani 1 1 d . . . . .
H21 H 0.101549 0.356324 0.697640 0.026 Uiso 1 1 calc R U . . .
C22 C 0.0078(2) 0.36188(13) 0.75365(13) 0.0270(6) Uani 1 1 d . . . . .
H22 H -0.057273 0.371656 0.728621 0.032 Uiso 1 1 calc R U . . .
C23 C 0.0072(2) 0.35680(12) 0.80803(13) 0.0267(6) Uani 1 1 d . . . . .
H23 H -0.058022 0.362609 0.820425 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1027(2) 0.34313(12) 0.84434(12) 0.0242(6) Uani 1 1 d . . . . .
H24 H 0.102937 0.339432 0.881828 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1981(2) 0.33483(11) 0.82628(11) 0.0206(5) Uani 1 1 d . . . . .
H25 H 0.263683 0.326331 0.851549 0.025 Uiso 1 1 calc R U . . .
C26 C 0.1979(2) 0.23090(12) 0.69052(12) 0.0239(6) Uani 1 1 d . . . . .
H26A H 0.128127 0.235450 0.701394 0.036 Uiso 1 1 calc R U . . .
H26B H 0.209773 0.192831 0.684348 0.036 Uiso 1 1 calc R U . . .
H26C H 0.196485 0.250970 0.657006 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3042(2) 0.22144(11) 0.80972(11) 0.0211(5) Uani 1 1 d . . . . .
H27A H 0.362459 0.234828 0.839082 0.032 Uiso 1 1 calc R U . . .
H27B H 0.313553 0.182845 0.805296 0.032 Uiso 1 1 calc R U . . .
H27C H 0.233295 0.228206 0.818675 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4444(2) 0.24250(11) 0.72837(12) 0.0221(6) Uani 1 1 d . . . . .
H28A H 0.449708 0.262138 0.695428 0.033 Uiso 1 1 calc R U . . .
H28B H 0.451041 0.203997 0.722257 0.033 Uiso 1 1 calc R U . . .
H28C H 0.503116 0.253971 0.758502 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4572(2) 0.40804(11) 0.87749(10) 0.0174(5) Uani 1 1 d . . . . .
C30 C 0.5047(2) 0.35849(12) 0.87273(11) 0.0210(5) Uani 1 1 d . . . . .
H30 H 0.546944 0.353644 0.846128 0.025 Uiso 1 1 calc R U . . .
C31 C 0.4914(2) 0.31585(12) 0.90620(12) 0.0241(6) Uani 1 1 d . . . . .
H31 H 0.524560 0.282300 0.902314 0.029 Uiso 1 1 calc R U . . .
C32 C 0.4303(2) 0.32219(12) 0.94499(11) 0.0238(6) Uani 1 1 d . . . . .
H32 H 0.421426 0.293188 0.968015 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3819(2) 0.37113(12) 0.95011(11) 0.0232(6) Uani 1 1 d . . . . .
H33 H 0.339106 0.375576 0.976557 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3954(2) 0.41386(11) 0.91686(11) 0.0202(5) Uani 1 1 d . . . . .
H34 H 0.362165 0.447345 0.920980 0.024 Uiso 1 1 calc R U . . .
C35 C 0.7172(2) 0.46206(13) 0.88093(13) 0.0280(6) Uani 1 1 d . . . . .
H35A H 0.717267 0.426868 0.898137 0.042 Uiso 1 1 calc R U . . .
H35B H 0.774924 0.484342 0.902515 0.042 Uiso 1 1 calc R U . . .
H35C H 0.730220 0.457643 0.844276 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5743(2) 0.51148(13) 0.94774(11) 0.0258(6) Uani 1 1 d . . . . .
H36A H 0.505221 0.529720 0.947696 0.039 Uiso 1 1 calc R U . . .
H36B H 0.635246 0.534962 0.963926 0.039 Uiso 1 1 calc R U . . .
H36C H 0.578396 0.478384 0.968966 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5736(2) 0.55817(12) 0.83698(12) 0.0236(6) Uani 1 1 d . . . . .
H37A H 0.580918 0.550006 0.799951 0.035 Uiso 1 1 calc R U . . .
H37B H 0.632506 0.582357 0.854203 0.035 Uiso 1 1 calc R U . . .
H37C H 0.503057 0.575400 0.835781 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2539(2) 0.50883(11) 0.83242(11) 0.0184(5) Uani 1 1 d . . . . .
C39 C 0.1676(2) 0.47542(12) 0.83644(12) 0.0228(6) Uani 1 1 d . . . . .
H39 H 0.141372 0.449929 0.808729 0.027 Uiso 1 1 calc R U . . .
C40 C 0.1197(3) 0.47928(13) 0.88106(13) 0.0295(7) Uani 1 1 d . . . . .
H40 H 0.059545 0.456958 0.883174 0.035 Uiso 1 1 calc R U . . .
C41 C 0.1588(3) 0.51528(13) 0.92238(13) 0.0312(7) Uani 1 1 d . . . . .
H41 H 0.126126 0.517459 0.952913 0.037 Uiso 1 1 calc R U . . .
C42 C 0.2458(3) 0.54809(12) 0.91888(12) 0.0279(6) Uani 1 1 d . . . . .
H42 H 0.273107 0.572870 0.947126 0.033 Uiso 1 1 calc R U . . .
C43 C 0.2931(2) 0.54483(11) 0.87420(11) 0.0221(5) Uani 1 1 d . . . . .
H43 H 0.352877 0.567420 0.872087 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2747(2) 0.62643(11) 0.76491(11) 0.0228(6) Uani 1 1 d . . . . .
H44A H 0.251321 0.633478 0.798842 0.034 Uiso 1 1 calc R U . . .
H44B H 0.242706 0.653252 0.737740 0.034 Uiso 1 1 calc R U . . .
H44C H 0.354458 0.628369 0.771473 0.034 Uiso 1 1 calc R U . . .
C45 C 0.2475(2) 0.55040(11) 0.67006(11) 0.0208(5) Uani 1 1 d . . . . .
H45A H 0.324363 0.556348 0.669413 0.031 Uiso 1 1 calc R U . . .
H45B H 0.202115 0.576500 0.646328 0.031 Uiso 1 1 calc R U . . .
H45C H 0.226288 0.514076 0.657269 0.031 Uiso 1 1 calc R U . . .
C46 C 0.0791(2) 0.55397(13) 0.73622(13) 0.0270(6) Uani 1 1 d . . . . .
H46A H 0.053276 0.517834 0.724883 0.040 Uiso 1 1 calc R U . . .
H46B H 0.040709 0.580136 0.709928 0.040 Uiso 1 1 calc R U . . .
H46C H 0.064644 0.561611 0.772098 0.040 Uiso 1 1 calc R U . . .
C47 C 0.5288(2) 0.56387(11) 0.66378(11) 0.0170(5) Uani 1 1 d . . . . .
C48 C 0.4997(2) 0.60896(11) 0.68947(11) 0.0200(5) Uani 1 1 d . . . . .
H48 H 0.516327 0.610959 0.727980 0.024 Uiso 1 1 calc R U . . .
C49 C 0.4463(2) 0.65125(12) 0.65894(13) 0.0254(6) Uani 1 1 d . . . . .
H49 H 0.424681 0.681586 0.676720 0.030 Uiso 1 1 calc R U . . .
C50 C 0.4247(2) 0.64944(12) 0.60307(12) 0.0257(6) Uani 1 1 d . . . . .
H50 H 0.388901 0.678605 0.582395 0.031 Uiso 1 1 calc R U . . .
C51 C 0.4550(2) 0.60521(13) 0.57729(12) 0.0247(6) Uani 1 1 d . . . . .
H51 H 0.440461 0.603951 0.538770 0.030 Uiso 1 1 calc R U . . .
C52 C 0.5067(2) 0.56248(11) 0.60745(11) 0.0200(5) Uani 1 1 d . . . . .
H52 H 0.527249 0.532027 0.589417 0.024 Uiso 1 1 calc R U . . .
C53 C 0.7950(2) 0.46181(11) 0.73145(12) 0.0223(6) Uani 1 1 d . . . . .
H53A H 0.773902 0.449826 0.764698 0.033 Uiso 1 1 calc R U . . .
H53B H 0.874119 0.467108 0.738692 0.033 Uiso 1 1 calc R U . . .
H53C H 0.773746 0.434649 0.703077 0.033 Uiso 1 1 calc R U . . .
C54 C 0.7696(2) 0.55031(13) 0.64714(12) 0.0248(6) Uani 1 1 d . . . . .
H54A H 0.743674 0.525680 0.616848 0.037 Uiso 1 1 calc R U . . .
H54B H 0.849448 0.552170 0.654646 0.037 Uiso 1 1 calc R U . . .
H54C H 0.739119 0.586035 0.637587 0.037 Uiso 1 1 calc R U . . .
C55 C 0.7749(2) 0.57590(12) 0.76304(12) 0.0245(6) Uani 1 1 d . . . . .
H55A H 0.730734 0.608516 0.755632 0.037 Uiso 1 1 calc R U . . .
H55B H 0.851387 0.584522 0.763960 0.037 Uiso 1 1 calc R U . . .
H55C H 0.768596 0.561053 0.798172 0.037 Uiso 1 1 calc R U . . .
C56 C -0.0087(3) 0.20478(15) 0.78947(15) 0.0370(8) Uani 1 1 d . . . . .
H56A H -0.065863 0.198886 0.756757 0.056 Uiso 1 1 calc R U . . .
H56B H 0.044112 0.175375 0.793684 0.056 Uiso 1 1 calc R U . . .
H56C H 0.028420 0.238736 0.786178 0.056 Uiso 1 1 calc R U . . .
C57 C -0.0591(2) 0.20684(12) 0.83816(13) 0.0275(6) Uani 1 1 d . . . . .
C58 C -0.1424(3) 0.24276(13) 0.83978(14) 0.0324(7) Uani 1 1 d . . . . .
H58 H -0.168010 0.265698 0.809677 0.039 Uiso 1 1 calc R U . . .
C59 C -0.1887(3) 0.24568(14) 0.88436(16) 0.0373(8) Uani 1 1 d . . . . .
H59 H -0.245908 0.270489 0.884654 0.045 Uiso 1 1 calc R U . . .
C60 C -0.1525(3) 0.21267(15) 0.92893(15) 0.0370(8) Uani 1 1 d . . . . .
H60 H -0.183988 0.214941 0.959824 0.044 Uiso 1 1 calc R U . . .
C61 C -0.0697(3) 0.17639(14) 0.92764(15) 0.0376(8) Uani 1 1 d . . . . .
H61 H -0.044473 0.153309 0.957672 0.045 Uiso 1 1 calc R U . . .
C62 C -0.0236(3) 0.17372(13) 0.88258(14) 0.0331(7) Uani 1 1 d . . . . .
H62 H 0.033236 0.148763 0.882110 0.040 Uiso 1 1 calc R U . . .
C63 C -0.0724(3) 0.16763(19) 0.61988(18) 0.0518(11) Uani 1 1 d . . . . .
H63A H -0.037545 0.150145 0.654020 0.078 Uiso 1 1 calc R U . . .
H63B H -0.150396 0.159094 0.611185 0.078 Uiso 1 1 calc R U . . .
H63C H -0.062745 0.206496 0.623667 0.078 Uiso 1 1 calc R U . . .
C64 C -0.0210(3) 0.14796(14) 0.57512(13) 0.0314(7) Uani 1 1 d . . . . .
C65 C 0.0655(3) 0.11312(16) 0.58499(15) 0.0410(8) Uani 1 1 d . . . . .
H65 H 0.094274 0.101281 0.621031 0.049 Uiso 1 1 calc R U . . .
C66 C 0.1117(3) 0.09487(15) 0.54304(18) 0.0454(9) Uani 1 1 d . . . . .
H66 H 0.171206 0.070543 0.550641 0.055 Uiso 1 1 calc R U . . .
C67 C 0.0720(3) 0.11166(15) 0.49091(15) 0.0400(8) Uani 1 1 d . . . . .
H67 H 0.103373 0.099031 0.462230 0.048 Uiso 1 1 calc R U . . .
C68 C -0.0136(3) 0.14698(19) 0.48062(15) 0.0474(10) Uani 1 1 d . . . . .
H68 H -0.041474 0.159206 0.444628 0.057 Uiso 1 1 calc R U . . .
C69 C -0.0591(3) 0.16469(17) 0.52213(16) 0.0434(9) Uani 1 1 d . . . . .
H69 H -0.118473 0.189121 0.514281 0.052 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 2.5425(7) . ?
Si1 C1 1.883(3) . ?
Si1 Si2 2.3242(10) . ?
Si1 Si4 2.3611(9) . ?
Si1 Si6 2.3663(10) . ?
Si2 N1 1.735(2) . ?
Si2 Si3 2.3380(9) . ?
Si3 N2 1.743(2) . ?
Si3 Si4 2.4030(10) . ?
Si3 Si6 2.4486(10) . ?
Si4 N3 1.732(2) . ?
Si4 Si5 2.3768(10) . ?
Si5 N5 1.746(2) . ?
Si5 N4 1.751(2) . ?
Si5 Si6 2.3915(9) . ?
Si6 N6 1.744(2) . ?
Si7 N1 1.759(2) . ?
Si7 C10 1.857(3) . ?
Si7 C9 1.858(3) . ?
Si7 C8 1.866(3) . ?
Si8 N2 1.765(2) . ?
Si8 C19 1.850(3) . ?
Si8 C17 1.853(3) . ?
Si8 C18 1.861(3) . ?
Si9 N3 1.752(2) . ?
Si9 C28 1.856(3) . ?
Si9 C26 1.862(3) . ?
Si9 C27 1.864(3) . ?
Si10 N4 1.749(2) . ?
Si10 C36 1.859(3) . ?
Si10 C37 1.859(3) . ?
Si10 C35 1.869(3) . ?
Si11 N5 1.756(2) . ?
Si11 C45 1.832(3) . ?
Si11 C44 1.863(3) . ?
Si11 C46 1.864(3) . ?
Si12 N6 1.757(2) . ?
Si12 C53 1.851(3) . ?
Si12 C54 1.861(3) . ?
Si12 C55 1.865(3) . ?
N1 C2 1.442(3) . ?
N2 C11 1.443(3) . ?
N3 C20 1.446(3) . ?
N4 C29 1.443(3) . ?
N5 C38 1.444(3) . ?
N6 C47 1.449(3) . ?
C2 C7 1.387(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.390(4) . ?
C4 C5 1.385(5) . ?
C5 C6 1.375(5) . ?
C6 C7 1.392(4) . ?
C11 C12 1.388(4) . ?
C11 C16 1.396(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.389(4) . ?
C20 C21 1.386(4) . ?
C20 C25 1.390(4) . ?
C21 C22 1.384(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.386(4) . ?
C29 C30 1.390(4) . ?
C29 C34 1.395(4) . ?
C30 C31 1.391(4) . ?
C31 C32 1.379(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.390(4) . ?
C38 C39 1.388(4) . ?
C38 C43 1.391(4) . ?
C39 C40 1.391(4) . ?
C40 C41 1.383(5) . ?
C41 C42 1.384(5) . ?
C42 C43 1.387(4) . ?
C47 C48 1.387(4) . ?
C47 C52 1.389(4) . ?
C48 C49 1.390(4) . ?
C49 C50 1.377(4) . ?
C50 C51 1.377(4) . ?
C51 C52 1.387(4) . ?
C56 C57 1.500(5) . ?
C57 C58 1.386(4) . ?
C57 C62 1.386(5) . ?
C58 C59 1.376(5) . ?
C59 C60 1.389(5) . ?
C60 C61 1.385(5) . ?
C61 C62 1.385(5) . ?
C63 C64 1.500(5) . ?
C64 C65 1.371(5) . ?
C64 C69 1.384(5) . ?
C65 C66 1.390(5) . ?
C66 C67 1.367(6) . ?
C67 C68 1.371(6) . ?
C68 C69 1.372(5) . ?

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 125.51(9) . . ?
C1 Si1 Si4 128.74(9) . . ?
Si2 Si1 Si4 93.08(3) . . ?
C1 Si1 Si6 128.68(9) . . ?
Si2 Si1 Si6 89.96(3) . . ?
Si4 Si1 Si6 75.99(3) . . ?
N1 Si2 Si1 125.62(8) . . ?
N1 Si2 Si3 126.36(8) . . ?
Si1 Si2 Si3 77.76(3) . . ?
N1 Si2 I1 104.27(8) . . ?
Si1 Si2 I1 107.67(3) . . ?
Si3 Si2 I1 113.13(3) . . ?
N2 Si3 Si2 127.28(8) . . ?
N2 Si3 Si4 126.08(8) . . ?
Si2 Si3 Si4 91.66(3) . . ?
N2 Si3 Si6 133.57(8) . . ?
Si2 Si3 Si6 87.66(3) . . ?
Si4 Si3 Si6 73.71(3) . . ?
N3 Si4 Si1 125.95(8) . . ?
N3 Si4 Si5 124.93(8) . . ?
Si1 Si4 Si5 89.47(3) . . ?
N3 Si4 Si3 130.60(8) . . ?
Si1 Si4 Si3 75.79(3) . . ?
Si5 Si4 Si3 95.02(3) . . ?
N5 Si5 N4 107.02(11) . . ?
N5 Si5 Si4 124.58(8) . . ?
N4 Si5 Si4 110.57(8) . . ?
N5 Si5 Si6 120.96(8) . . ?
N4 Si5 Si6 116.00(8) . . ?
Si4 Si5 Si6 75.22(3) . . ?
N6 Si6 Si1 124.32(8) . . ?
N6 Si6 Si5 129.80(8) . . ?
Si1 Si6 Si5 88.99(3) . . ?
N6 Si6 Si3 128.35(8) . . ?
Si1 Si6 Si3 74.84(3) . . ?
Si5 Si6 Si3 93.46(3) . . ?
N1 Si7 C10 108.34(12) . . ?
N1 Si7 C9 110.17(12) . . ?
C10 Si7 C9 109.31(14) . . ?
N1 Si7 C8 110.75(12) . . ?
C10 Si7 C8 110.98(14) . . ?
C9 Si7 C8 107.29(14) . . ?
N2 Si8 C19 113.70(12) . . ?
N2 Si8 C17 109.19(11) . . ?
C19 Si8 C17 109.30(13) . . ?
N2 Si8 C18 107.97(12) . . ?
C19 Si8 C18 107.23(14) . . ?
C17 Si8 C18 109.36(13) . . ?
N3 Si9 C28 109.43(12) . . ?
N3 Si9 C26 109.30(12) . . ?
C28 Si9 C26 110.16(14) . . ?
N3 Si9 C27 110.49(12) . . ?
C28 Si9 C27 108.95(13) . . ?
C26 Si9 C27 108.49(13) . . ?
N4 Si10 C36 112.47(12) . . ?
N4 Si10 C37 108.12(12) . . ?
C36 Si10 C37 108.99(14) . . ?
N4 Si10 C35 110.58(12) . . ?
C36 Si10 C35 106.32(14) . . ?
C37 Si10 C35 110.36(14) . . ?
N5 Si11 C45 112.53(12) . . ?
N5 Si11 C44 110.81(12) . . ?
C45 Si11 C44 109.40(13) . . ?
N5 Si11 C46 109.34(12) . . ?
C45 Si11 C46 106.84(13) . . ?
C44 Si11 C46 107.74(14) . . ?
N6 Si12 C53 111.70(12) . . ?
N6 Si12 C54 109.93(12) . . ?
C53 Si12 C54 109.75(14) . . ?
N6 Si12 C55 112.18(12) . . ?
C53 Si12 C55 106.84(14) . . ?
C54 Si12 C55 106.26(14) . . ?
C2 N1 Si2 117.93(17) . . ?
C2 N1 Si7 114.11(17) . . ?
Si2 N1 Si7 124.74(13) . . ?
C11 N2 Si3 116.62(17) . . ?
C11 N2 Si8 112.69(16) . . ?
Si3 N2 Si8 129.15(12) . . ?
C20 N3 Si4 116.44(17) . . ?
C20 N3 Si9 112.12(17) . . ?
Si4 N3 Si9 130.93(13) . . ?
C29 N4 Si10 114.05(17) . . ?
C29 N4 Si5 121.01(17) . . ?
Si10 N4 Si5 124.94(13) . . ?
C38 N5 Si5 117.86(17) . . ?
C38 N5 Si11 108.70(16) . . ?
Si5 N5 Si11 133.44(13) . . ?
C47 N6 Si6 115.71(16) . . ?
C47 N6 Si12 111.63(16) . . ?
Si6 N6 Si12 132.63(13) . . ?
C7 C2 C3 118.8(3) . . ?
C7 C2 N1 119.8(2) . . ?
C3 C2 N1 121.3(2) . . ?
C2 C3 C4 120.5(3) . . ?
C5 C4 C3 120.1(3) . . ?
C6 C5 C4 119.7(3) . . ?
C5 C6 C7 120.2(3) . . ?
C2 C7 C6 120.6(3) . . ?
C12 C11 C16 119.0(2) . . ?
C12 C11 N2 120.2(2) . . ?
C16 C11 N2 120.6(2) . . ?
C13 C12 C11 120.8(3) . . ?
C12 C13 C14 119.8(3) . . ?
C15 C14 C13 119.7(3) . . ?
C14 C15 C16 120.7(3) . . ?
C15 C16 C11 119.9(3) . . ?
C21 C20 C25 119.2(2) . . ?
C21 C20 N3 120.8(2) . . ?
C25 C20 N3 120.0(2) . . ?
C22 C21 C20 120.2(3) . . ?
C23 C22 C21 120.7(3) . . ?
C22 C23 C24 119.3(3) . . ?
C23 C24 C25 120.3(3) . . ?
C24 C25 C20 120.3(3) . . ?
C30 C29 C34 118.0(2) . . ?
C30 C29 N4 121.1(2) . . ?
C34 C29 N4 120.8(2) . . ?
C29 C30 C31 121.2(3) . . ?
C32 C31 C30 120.1(3) . . ?
C31 C32 C33 119.5(3) . . ?
C32 C33 C34 120.5(3) . . ?
C33 C34 C29 120.6(3) . . ?
C39 C38 C43 119.1(2) . . ?
C39 C38 N5 119.9(2) . . ?
C43 C38 N5 120.8(2) . . ?
C38 C39 C40 120.0(3) . . ?
C41 C40 C39 120.7(3) . . ?
C40 C41 C42 119.5(3) . . ?
C41 C42 C43 120.1(3) . . ?
C42 C43 C38 120.7(3) . . ?
C48 C47 C52 119.0(2) . . ?
C48 C47 N6 121.4(2) . . ?
C52 C47 N6 119.6(2) . . ?
C47 C48 C49 120.1(3) . . ?
C50 C49 C48 120.4(3) . . ?
C51 C50 C49 119.8(3) . . ?
C50 C51 C52 120.2(3) . . ?
C51 C52 C47 120.5(3) . . ?
C58 C57 C62 118.3(3) . . ?
C58 C57 C56 120.1(3) . . ?
C62 C57 C56 121.5(3) . . ?
C59 C58 C57 121.0(3) . . ?
C58 C59 C60 120.6(3) . . ?
C61 C60 C59 119.0(3) . . ?
C60 C61 C62 120.0(3) . . ?
C61 C62 C57 121.1(3) . . ?
C65 C64 C69 117.5(3) . . ?
C65 C64 C63 121.6(3) . . ?
C69 C64 C63 120.9(3) . . ?
C64 C65 C66 121.0(3) . . ?
C67 C66 C65 120.5(3) . . ?
C66 C67 C68 119.1(3) . . ?
C67 C68 C69 120.2(4) . . ?
C68 C69 C64 121.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 Si2 N1 C2 132.06(17) . . . . ?
Si3 Si2 N1 C2 30.3(2) . . . . ?
I1 Si2 N1 C2 -103.36(18) . . . . ?
Si1 Si2 N1 Si7 -69.45(17) . . . . ?
Si3 Si2 N1 Si7 -171.19(9) . . . . ?
I1 Si2 N1 Si7 55.13(15) . . . . ?
C10 Si7 N1 C2 -171.96(19) . . . . ?
C9 Si7 N1 C2 -52.4(2) . . . . ?
C8 Si7 N1 C2 66.1(2) . . . . ?
C10 Si7 N1 Si2 28.83(19) . . . . ?
C9 Si7 N1 Si2 148.36(15) . . . . ?
C8 Si7 N1 Si2 -93.11(17) . . . . ?
Si2 Si3 N2 C11 104.05(18) . . . . ?
Si4 Si3 N2 C11 -22.8(2) . . . . ?
Si6 Si3 N2 C11 -125.16(17) . . . . ?
Si2 Si3 N2 Si8 -60.6(2) . . . . ?
Si4 Si3 N2 Si8 172.55(11) . . . . ?
Si6 Si3 N2 Si8 70.2(2) . . . . ?
C19 Si8 N2 C11 91.0(2) . . . . ?
C17 Si8 N2 C11 -146.62(18) . . . . ?
C18 Si8 N2 C11 -27.8(2) . . . . ?
C19 Si8 N2 Si3 -103.83(18) . . . . ?
C17 Si8 N2 Si3 18.5(2) . . . . ?
C18 Si8 N2 Si3 137.33(17) . . . . ?
Si1 Si4 N3 C20 160.22(15) . . . . ?
Si5 Si4 N3 C20 40.7(2) . . . . ?
Si3 Si4 N3 C20 -96.93(19) . . . . ?
Si1 Si4 N3 Si9 -28.8(2) . . . . ?
Si5 Si4 N3 Si9 -148.28(13) . . . . ?
Si3 Si4 N3 Si9 74.07(19) . . . . ?
C28 Si9 N3 C20 -173.49(18) . . . . ?
C26 Si9 N3 C20 65.8(2) . . . . ?
C27 Si9 N3 C20 -53.5(2) . . . . ?
C28 Si9 N3 Si4 15.2(2) . . . . ?
C26 Si9 N3 Si4 -105.51(19) . . . . ?
C27 Si9 N3 Si4 135.17(17) . . . . ?
C36 Si10 N4 C29 -46.3(2) . . . . ?
C37 Si10 N4 C29 -166.64(18) . . . . ?
C35 Si10 N4 C29 72.4(2) . . . . ?
C36 Si10 N4 Si5 134.26(16) . . . . ?
C37 Si10 N4 Si5 13.88(19) . . . . ?
C35 Si10 N4 Si5 -107.05(18) . . . . ?
N5 Si5 N4 C29 98.1(2) . . . . ?
Si4 Si5 N4 C29 -40.4(2) . . . . ?
Si6 Si5 N4 C29 -123.49(18) . . . . ?
N5 Si5 N4 Si10 -82.44(17) . . . . ?
Si4 Si5 N4 Si10 139.07(12) . . . . ?
Si6 Si5 N4 Si10 55.97(17) . . . . ?
N4 Si5 N5 C38 -32.9(2) . . . . ?
Si4 Si5 N5 C38 98.22(19) . . . . ?
Si6 Si5 N5 C38 -168.78(16) . . . . ?
N4 Si5 N5 Si11 147.59(17) . . . . ?
Si4 Si5 N5 Si11 -81.32(19) . . . . ?
Si6 Si5 N5 Si11 11.7(2) . . . . ?
C45 Si11 N5 C38 -164.48(18) . . . . ?
C44 Si11 N5 C38 72.7(2) . . . . ?
C46 Si11 N5 C38 -45.9(2) . . . . ?
C45 Si11 N5 Si5 15.1(2) . . . . ?
C44 Si11 N5 Si5 -107.75(19) . . . . ?
C46 Si11 N5 Si5 133.64(19) . . . . ?
Si1 Si6 N6 C47 154.74(15) . . . . ?
Si5 Si6 N6 C47 -82.5(2) . . . . ?
Si3 Si6 N6 C47 56.9(2) . . . . ?
Si1 Si6 N6 Si12 -23.0(2) . . . . ?
Si5 Si6 N6 Si12 99.77(17) . . . . ?
Si3 Si6 N6 Si12 -120.82(15) . . . . ?
C53 Si12 N6 C47 -165.23(18) . . . . ?
C54 Si12 N6 C47 -43.2(2) . . . . ?
C55 Si12 N6 C47 74.8(2) . . . . ?
C53 Si12 N6 Si6 12.6(2) . . . . ?
C54 Si12 N6 Si6 134.63(18) . . . . ?
C55 Si12 N6 Si6 -107.4(2) . . . . ?
Si2 N1 C2 C7 -117.0(2) . . . . ?
Si7 N1 C2 C7 82.3(3) . . . . ?
Si2 N1 C2 C3 65.2(3) . . . . ?
Si7 N1 C2 C3 -95.5(3) . . . . ?
C7 C2 C3 C4 1.4(4) . . . . ?
N1 C2 C3 C4 179.2(3) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C3 C2 C7 C6 -0.8(4) . . . . ?
N1 C2 C7 C6 -178.7(2) . . . . ?
C5 C6 C7 C2 0.2(4) . . . . ?
Si3 N2 C11 C12 -69.7(3) . . . . ?
Si8 N2 C11 C12 97.5(3) . . . . ?
Si3 N2 C11 C16 115.9(2) . . . . ?
Si8 N2 C11 C16 -77.0(3) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
N2 C11 C12 C13 -173.7(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C12 C11 C16 C15 -0.6(4) . . . . ?
N2 C11 C16 C15 173.8(2) . . . . ?
Si4 N3 C20 C21 76.3(3) . . . . ?
Si9 N3 C20 C21 -96.4(3) . . . . ?
Si4 N3 C20 C25 -107.2(2) . . . . ?
Si9 N3 C20 C25 80.2(3) . . . . ?
C25 C20 C21 C22 -1.0(4) . . . . ?
N3 C20 C21 C22 175.6(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C20 -1.5(4) . . . . ?
C21 C20 C25 C24 1.9(4) . . . . ?
N3 C20 C25 C24 -174.7(2) . . . . ?
Si10 N4 C29 C30 -94.8(3) . . . . ?
Si5 N4 C29 C30 84.7(3) . . . . ?
Si10 N4 C29 C34 81.7(3) . . . . ?
Si5 N4 C29 C34 -98.8(3) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
N4 C29 C30 C31 176.4(2) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C32 C33 C34 C29 0.5(4) . . . . ?
C30 C29 C34 C33 -0.1(4) . . . . ?
N4 C29 C34 C33 -176.7(2) . . . . ?
Si5 N5 C38 C39 -87.4(3) . . . . ?
Si11 N5 C38 C39 92.3(3) . . . . ?
Si5 N5 C38 C43 97.3(3) . . . . ?
Si11 N5 C38 C43 -83.1(3) . . . . ?
C43 C38 C39 C40 1.8(4) . . . . ?
N5 C38 C39 C40 -173.6(3) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C41 C42 C43 C38 0.1(4) . . . . ?
C39 C38 C43 C42 -1.1(4) . . . . ?
N5 C38 C43 C42 174.3(2) . . . . ?
Si6 N6 C47 C48 92.3(3) . . . . ?
Si12 N6 C47 C48 -89.5(3) . . . . ?
Si6 N6 C47 C52 -88.6(3) . . . . ?
Si12 N6 C47 C52 89.6(3) . . . . ?
C52 C47 C48 C49 2.0(4) . . . . ?
N6 C47 C48 C49 -178.9(2) . . . . ?
C47 C48 C49 C50 -1.9(4) . . . . ?
C48 C49 C50 C51 0.7(4) . . . . ?
C49 C50 C51 C52 0.3(4) . . . . ?
C50 C51 C52 C47 -0.2(4) . . . . ?
C48 C47 C52 C51 -0.9(4) . . . . ?
N6 C47 C52 C51 179.9(2) . . . . ?
C62 C57 C58 C59 0.2(5) . . . . ?
C56 C57 C58 C59 -179.2(3) . . . . ?
C57 C58 C59 C60 0.2(5) . . . . ?
C58 C59 C60 C61 -0.6(5) . . . . ?
C59 C60 C61 C62 0.6(5) . . . . ?
C60 C61 C62 C57 -0.2(5) . . . . ?
C58 C57 C62 C61 -0.2(5) . . . . ?
C56 C57 C62 C61 179.2(3) . . . . ?
C69 C64 C65 C66 -0.9(6) . . . . ?
C63 C64 C65 C66 179.4(4) . . . . ?
C64 C65 C66 C67 0.4(6) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C66 C67 C68 C69 -0.6(6) . . . . ?
C67 C68 C69 C64 0.1(6) . . . . ?
C65 C64 C69 C68 0.6(6) . . . . ?
C63 C64 C69 C68 -179.7(4) . . . . ?

_refine_diff_density_max         1.384
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2123216'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H84 N6 Si12'
_chemical_formula_weight         1154.35

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'

_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                   11.569
_cell_length_b                   22.606
_cell_length_c                   25.508
_cell_angle_alpha                90
_cell_angle_beta                 102.58
_cell_angle_gamma                90
_cell_volume                     6511.3
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5841
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.55

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    0.277
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_T_max  0.7448
_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            59419
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.217
_diffrn_reflns_theta_max         23.111
_diffrn_reflns_theta_full        23.111
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9148
_reflns_number_gt                6902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+15.2475P] 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         9148
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.44542(11) 0.23179(5) 0.35266(5) 0.0244(3) Uani 1 1 d . . . . .
Si2 Si 0.57894(11) 0.15745(5) 0.38242(5) 0.0235(3) Uani 1 1 d . . . . .
Si3 Si 0.74071(11) 0.21610(5) 0.38594(5) 0.0229(3) Uani 1 1 d . . . . .
Si4 Si 0.60580(11) 0.25176(5) 0.30764(5) 0.0231(3) Uani 1 1 d . . . . .
Si5 Si 0.59693(11) 0.35102(5) 0.33888(5) 0.0211(3) Uani 1 1 d . . . . .
Si6 Si 0.60447(11) 0.28322(5) 0.41178(5) 0.0220(3) Uani 1 1 d . . . . .
Si7 Si 0.42377(12) 0.04464(6) 0.38453(5) 0.0288(3) Uani 1 1 d . . . . .
Si8 Si 0.98262(12) 0.21477(6) 0.46892(5) 0.0305(3) Uani 1 1 d . . . . .
Si9 Si 0.51473(12) 0.16807(6) 0.20901(5) 0.0311(3) Uani 1 1 d . . . . .
Si10 Si 0.34308(11) 0.41012(6) 0.33645(5) 0.0271(3) Uani 1 1 d . . . . .
Si11 Si 0.84232(11) 0.40556(5) 0.32550(5) 0.0258(3) Uani 1 1 d . . . . .
Si12 Si 0.53648(11) 0.25913(5) 0.52310(5) 0.0261(3) Uani 1 1 d . . . . .
N1 N 0.5607(3) 0.08356(15) 0.39337(14) 0.0255(9) Uani 1 1 d . . . . .
N2 N 0.8928(3) 0.20382(15) 0.40454(14) 0.0248(8) Uani 1 1 d . . . . .
N3 N 0.5974(3) 0.22757(15) 0.24213(13) 0.0255(9) Uani 1 1 d . . . . .
N4 N 0.4583(3) 0.38123(15) 0.31015(13) 0.0238(8) Uani 1 1 d . . . . .
N5 N 0.6995(3) 0.40818(14) 0.33876(13) 0.0214(8) Uani 1 1 d . . . . .
N6 N 0.6049(3) 0.29935(15) 0.47933(13) 0.0236(8) Uani 1 1 d . . . . .
C1 C 0.6663(4) 0.04754(18) 0.40766(18) 0.0252(10) Uani 1 1 d . . . . .
C2 C 0.7335(5) 0.0475(2) 0.4596(2) 0.0409(13) Uani 1 1 d . . . . .
H2 H 0.7123 0.0717 0.4855 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8320(5) 0.0114(3) 0.4734(2) 0.0542(16) Uani 1 1 d . . . . .
H3 H 0.8754 0.0104 0.5086 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8661(5) -0.0233(2) 0.4346(2) 0.0479(14) Uani 1 1 d . . . . .
H4 H 0.9337 -0.0466 0.4435 0.057 Uiso 1 1 calc R U . . .
C5 C 0.8002(5) -0.0232(2) 0.3832(2) 0.0393(13) Uani 1 1 d . . . . .
H5 H 0.8228 -0.0466 0.3572 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6998(4) 0.01181(19) 0.36988(19) 0.0320(11) Uani 1 1 d . . . . .
H6 H 0.6545 0.0112 0.3350 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4535(5) -0.0282(2) 0.4182(2) 0.0422(13) Uani 1 1 d . . . . .
H7A H 0.3808 -0.0500 0.4139 0.063 Uiso 1 1 calc R U . . .
H7B H 0.5084 -0.0500 0.4023 0.063 Uiso 1 1 calc R U . . .
H7C H 0.4867 -0.0224 0.4557 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3197(5) 0.0874(2) 0.4155(2) 0.0435(13) Uani 1 1 d . . . . .
H8A H 0.2459 0.0665 0.4108 0.065 Uiso 1 1 calc R U . . .
H8B H 0.3528 0.0923 0.4532 0.065 Uiso 1 1 calc R U . . .
H8C H 0.3064 0.1255 0.3986 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3598(5) 0.0327(3) 0.3126(2) 0.0487(14) Uani 1 1 d . . . . .
H9A H 0.2862 0.0118 0.3086 0.073 Uiso 1 1 calc R U . . .
H9B H 0.3459 0.0703 0.2947 0.073 Uiso 1 1 calc R U . . .
H9C H 0.4138 0.0100 0.2970 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9472(4) 0.17517(19) 0.36540(17) 0.0258(10) Uani 1 1 d . . . . .
C11 C 1.0448(4) 0.1997(2) 0.34955(18) 0.0308(11) Uani 1 1 d . . . . .
H11 H 1.0759 0.2355 0.3641 0.037 Uiso 1 1 calc R U . . .
C12 C 1.0956(4) 0.1710(2) 0.31223(19) 0.0374(12) Uani 1 1 d . . . . .
H12 H 1.1613 0.1876 0.3023 0.045 Uiso 1 1 calc R U . . .
C13 C 1.0502(4) 0.1184(2) 0.28962(19) 0.0391(13) Uani 1 1 d . . . . .
H13 H 1.0837 0.0998 0.2640 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9544(4) 0.0935(2) 0.30534(19) 0.0377(12) Uani 1 1 d . . . . .
H14 H 0.9237 0.0577 0.2906 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9036(4) 0.1216(2) 0.34311(18) 0.0304(11) Uani 1 1 d . . . . .
H15 H 0.8393 0.1043 0.3536 0.036 Uiso 1 1 calc R U . . .
C16 C 1.0985(5) 0.1565(2) 0.4811(2) 0.0457(14) Uani 1 1 d . . . . .
H16A H 1.1484 0.1618 0.5161 0.069 Uiso 1 1 calc R U . . .
H16B H 1.0616 0.1183 0.4790 0.069 Uiso 1 1 calc R U . . .
H16C H 1.1453 0.1593 0.4544 0.069 Uiso 1 1 calc R U . . .
C17 C 1.0564(4) 0.2883(2) 0.4762(2) 0.0391(13) Uani 1 1 d . . . . .
H17A H 1.1042 0.2922 0.5119 0.059 Uiso 1 1 calc R U . . .
H17B H 1.1056 0.2919 0.4506 0.059 Uiso 1 1 calc R U . . .
H17C H 0.9974 0.3189 0.4700 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8885(4) 0.2062(2) 0.51834(18) 0.0361(12) Uani 1 1 d . . . . .
H18A H 0.9356 0.2120 0.5539 0.054 Uiso 1 1 calc R U . . .
H18B H 0.8260 0.2350 0.5113 0.054 Uiso 1 1 calc R U . . .
H18C H 0.8550 0.1672 0.5155 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6868(4) 0.25003(19) 0.21576(16) 0.0254(10) Uani 1 1 d . . . . .
C20 C 0.7985(4) 0.2243(2) 0.22394(19) 0.0363(12) Uani 1 1 d . . . . .
H20 H 0.8177 0.1932 0.2482 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8812(5) 0.2443(2) 0.1963(2) 0.0436(13) Uani 1 1 d . . . . .
H21 H 0.9559 0.2270 0.2025 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8541(5) 0.2894(2) 0.1599(2) 0.0408(13) Uani 1 1 d . . . . .
H22 H 0.9095 0.3022 0.1409 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7447(5) 0.3156(2) 0.15168(19) 0.0396(13) Uani 1 1 d . . . . .
H23 H 0.7264 0.3466 0.1273 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6610(5) 0.2964(2) 0.17935(18) 0.0344(12) Uani 1 1 d . . . . .
H24 H 0.5873 0.3147 0.1735 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5803(5) 0.0973(2) 0.2385(2) 0.0406(13) Uani 1 1 d . . . . .
H25A H 0.5351 0.0648 0.2204 0.061 Uiso 1 1 calc R U . . .
H25B H 0.6606 0.0944 0.2343 0.061 Uiso 1 1 calc R U . . .
H25C H 0.5791 0.0961 0.2760 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5208(6) 0.1701(2) 0.13718(19) 0.0553(16) Uani 1 1 d . . . . .
H26A H 0.4758 0.1377 0.1187 0.083 Uiso 1 1 calc R U . . .
H26B H 0.4880 0.2068 0.1217 0.083 Uiso 1 1 calc R U . . .
H26C H 0.6016 0.1669 0.1339 0.083 Uiso 1 1 calc R U . . .
C27 C 0.3578(4) 0.1710(2) 0.2143(2) 0.0403(13) Uani 1 1 d . . . . .
H27A H 0.3160 0.1379 0.1957 0.061 Uiso 1 1 calc R U . . .
H27B H 0.3535 0.1697 0.2514 0.061 Uiso 1 1 calc R U . . .
H27C H 0.3226 0.2071 0.1984 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4328(4) 0.38484(18) 0.25187(16) 0.0231(10) Uani 1 1 d . . . . .
C29 C 0.3756(4) 0.33898(19) 0.22102(17) 0.0284(11) Uani 1 1 d . . . . .
H29 H 0.3571 0.3047 0.2377 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3453(4) 0.3434(2) 0.16552(18) 0.0360(12) Uani 1 1 d . . . . .
H30 H 0.3060 0.3123 0.1452 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3733(4) 0.3937(2) 0.14037(18) 0.0333(12) Uani 1 1 d . . . . .
H31 H 0.3533 0.3967 0.1031 0.040 Uiso 1 1 calc R U . . .
C32 C 0.4305(4) 0.4391(2) 0.17030(18) 0.0336(12) Uani 1 1 d . . . . .
H32 H 0.4489 0.4732 0.1534 0.040 Uiso 1 1 calc R U . . .
C33 C 0.4615(4) 0.4349(2) 0.22589(17) 0.0266(11) Uani 1 1 d . . . . .
H33 H 0.5018 0.4659 0.2459 0.032 Uiso 1 1 calc R U . . .
C34 C 0.2012(4) 0.3748(2) 0.3028(2) 0.0468(14) Uani 1 1 d . . . . .
H34A H 0.1378 0.3907 0.3173 0.070 Uiso 1 1 calc R U . . .
H34B H 0.1863 0.3826 0.2649 0.070 Uiso 1 1 calc R U . . .
H34C H 0.2062 0.3329 0.3088 0.070 Uiso 1 1 calc R U . . .
C35 C 0.3269(4) 0.4910(2) 0.32322(18) 0.0363(12) Uani 1 1 d . . . . .
H35A H 0.2632 0.5061 0.3380 0.054 Uiso 1 1 calc R U . . .
H35B H 0.3992 0.5107 0.3397 0.054 Uiso 1 1 calc R U . . .
H35C H 0.3101 0.4979 0.2852 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3691(4) 0.3952(2) 0.40937(18) 0.0347(12) Uani 1 1 d . . . . .
H36A H 0.3051 0.4113 0.4233 0.052 Uiso 1 1 calc R U . . .
H36B H 0.3735 0.3533 0.4154 0.052 Uiso 1 1 calc R U . . .
H36C H 0.4422 0.4133 0.4272 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6688(4) 0.46598(18) 0.35535(17) 0.0232(10) Uani 1 1 d . . . . .
C38 C 0.6690(4) 0.51527(19) 0.32272(18) 0.0268(11) Uani 1 1 d . . . . .
H38 H 0.6830 0.5103 0.2885 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6487(4) 0.5715(2) 0.34009(19) 0.0304(11) Uani 1 1 d . . . . .
H39 H 0.6505 0.6039 0.3178 0.036 Uiso 1 1 calc R U . . .
C40 C 0.6258(4) 0.5795(2) 0.39021(19) 0.0336(12) Uani 1 1 d . . . . .
H40 H 0.6122 0.6173 0.4020 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6232(4) 0.5313(2) 0.42278(18) 0.0315(11) Uani 1 1 d . . . . .
H41 H 0.6061 0.5366 0.4564 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6456(4) 0.47491(19) 0.40605(17) 0.0271(11) Uani 1 1 d . . . . .
H42 H 0.6452 0.4429 0.4289 0.033 Uiso 1 1 calc R U . . .
C43 C 0.9007(4) 0.3298(2) 0.3325(2) 0.0398(13) Uani 1 1 d . . . . .
H43A H 0.9786 0.3293 0.3252 0.060 Uiso 1 1 calc R U . . .
H43B H 0.9045 0.3161 0.3685 0.060 Uiso 1 1 calc R U . . .
H43C H 0.8494 0.3043 0.3076 0.060 Uiso 1 1 calc R U . . .
C44 C 0.9413(4) 0.4542(2) 0.37452(19) 0.0363(12) Uani 1 1 d . . . . .
H44A H 1.0198 0.4532 0.3678 0.055 Uiso 1 1 calc R U . . .
H44B H 0.9118 0.4940 0.3708 0.055 Uiso 1 1 calc R U . . .
H44C H 0.9435 0.4404 0.4103 0.055 Uiso 1 1 calc R U . . .
C45 C 0.8428(5) 0.4299(2) 0.25610(19) 0.0378(12) Uani 1 1 d . . . . .
H45A H 0.9220 0.4279 0.2503 0.057 Uiso 1 1 calc R U . . .
H45B H 0.7921 0.4046 0.2309 0.057 Uiso 1 1 calc R U . . .
H45C H 0.8145 0.4699 0.2512 0.057 Uiso 1 1 calc R U . . .
C46 C 0.6689(4) 0.35215(18) 0.50014(16) 0.0240(10) Uani 1 1 d . . . . .
C47 C 0.7843(4) 0.36126(19) 0.49497(17) 0.0269(11) Uani 1 1 d . . . . .
H47 H 0.8211 0.3332 0.4775 0.032 Uiso 1 1 calc R U . . .
C48 C 0.8456(4) 0.4118(2) 0.51557(18) 0.0321(11) Uani 1 1 d . . . . .
H48 H 0.9228 0.4175 0.5116 0.039 Uiso 1 1 calc R U . . .
C49 C 0.7924(5) 0.4537(2) 0.54191(18) 0.0364(12) Uani 1 1 d . . . . .
H49 H 0.8337 0.4873 0.5563 0.044 Uiso 1 1 calc R U . . .
C50 C 0.6776(4) 0.4450(2) 0.54663(18) 0.0327(12) Uani 1 1 d . . . . .
H50 H 0.6410 0.4733 0.5640 0.039 Uiso 1 1 calc R U . . .
C51 C 0.6161(4) 0.39520(19) 0.52608(17) 0.0278(11) Uani 1 1 d . . . . .
H51 H 0.5383 0.3902 0.5295 0.033 Uiso 1 1 calc R U . . .
C52 C 0.5578(5) 0.1789(2) 0.5156(2) 0.0391(13) Uani 1 1 d . . . . .
H52A H 0.5198 0.1577 0.5398 0.059 Uiso 1 1 calc R U . . .
H52B H 0.5237 0.1672 0.4793 0.059 Uiso 1 1 calc R U . . .
H52C H 0.6409 0.1700 0.5237 0.059 Uiso 1 1 calc R U . . .
C53 C 0.3757(4) 0.2729(2) 0.51005(19) 0.0375(12) Uani 1 1 d . . . . .
H53A H 0.3416 0.2503 0.5347 0.056 Uiso 1 1 calc R U . . .
H53B H 0.3617 0.3143 0.5148 0.056 Uiso 1 1 calc R U . . .
H53C H 0.3401 0.2615 0.4739 0.056 Uiso 1 1 calc R U . . .
C54 C 0.6097(4) 0.2786(2) 0.59336(18) 0.0342(12) Uani 1 1 d . . . . .
H54A H 0.5732 0.2569 0.6178 0.051 Uiso 1 1 calc R U . . .
H54B H 0.6922 0.2686 0.5997 0.051 Uiso 1 1 calc R U . . .
H54C H 0.6014 0.3203 0.5988 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si2 2.2971(17) . ?
Si1 Si6 2.4091(17) . ?
Si1 Si4 2.4276(17) . ?
Si2 N1 1.714(4) . ?
Si2 Si3 2.2794(17) . ?
Si3 N2 1.743(4) . ?
Si3 Si6 2.3819(17) . ?
Si3 Si4 2.3911(17) . ?
Si4 N3 1.741(3) . ?
Si4 Si5 2.3907(16) . ?
Si4 Si6 2.7532(16) . ?
Si5 N4 1.750(4) . ?
Si5 N5 1.755(3) . ?
Si5 Si6 2.3966(16) . ?
Si6 N6 1.760(3) . ?
Si7 N1 1.783(4) . ?
Si7 C9 1.843(5) . ?
Si7 C8 1.849(5) . ?
Si7 C7 1.854(5) . ?
Si8 N2 1.759(4) . ?
Si8 C18 1.846(5) . ?
Si8 C16 1.856(5) . ?
Si8 C17 1.860(5) . ?
Si9 N3 1.757(4) . ?
Si9 C26 1.849(5) . ?
Si9 C27 1.850(5) . ?
Si9 C25 1.858(5) . ?
Si10 N4 1.745(4) . ?
Si10 C36 1.849(5) . ?
Si10 C34 1.859(5) . ?
Si10 C35 1.860(5) . ?
Si11 N5 1.759(4) . ?
Si11 C43 1.836(5) . ?
Si11 C45 1.855(5) . ?
Si11 C44 1.860(5) . ?
Si12 N6 1.756(4) . ?
Si12 C53 1.843(5) . ?
Si12 C52 1.847(5) . ?
Si12 C54 1.861(5) . ?
N1 C1 1.447(5) . ?
N2 C10 1.444(5) . ?
N3 C19 1.444(6) . ?
N4 C28 1.454(5) . ?
N5 C37 1.441(5) . ?
N6 C46 1.444(5) . ?
C1 C6 1.376(6) . ?
C1 C2 1.383(6) . ?
C2 C3 1.383(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.385(6) . ?
C10 C11 1.394(6) . ?
C11 C12 1.384(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.390(6) . ?
C19 C20 1.391(6) . ?
C20 C21 1.382(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.381(6) . ?
C28 C33 1.388(6) . ?
C29 C30 1.386(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.361(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.391(6) . ?
C37 C42 1.391(6) . ?
C38 C39 1.382(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.373(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.374(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.388(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.385(6) . ?
C46 C51 1.391(6) . ?
C47 C48 1.387(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.380(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.373(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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
Si2 Si1 Si6 77.24(6) . . ?
Si2 Si1 Si4 76.36(6) . . ?
Si6 Si1 Si4 69.39(5) . . ?
N1 Si2 Si3 133.59(14) . . ?
N1 Si2 Si1 132.00(14) . . ?
Si3 Si2 Si1 94.28(6) . . ?
N2 Si3 Si2 133.63(13) . . ?
N2 Si3 Si6 135.74(13) . . ?
Si2 Si3 Si6 78.14(6) . . ?
N2 Si3 Si4 135.90(13) . . ?
Si2 Si3 Si4 77.42(6) . . ?
Si6 Si3 Si4 70.46(5) . . ?
N3 Si4 Si5 128.13(13) . . ?
N3 Si4 Si3 125.85(13) . . ?
Si5 Si4 Si3 96.06(6) . . ?
N3 Si4 Si1 120.46(14) . . ?
Si5 Si4 Si1 85.65(6) . . ?
Si3 Si4 Si1 88.24(6) . . ?
N3 Si4 Si6 175.19(14) . . ?
Si5 Si4 Si6 54.99(4) . . ?
Si3 Si4 Si6 54.61(4) . . ?
Si1 Si4 Si6 54.99(4) . . ?
N4 Si5 N5 105.66(17) . . ?
N4 Si5 Si4 109.19(13) . . ?
N5 Si5 Si4 127.78(13) . . ?
N4 Si5 Si6 116.72(13) . . ?
N5 Si5 Si6 124.19(12) . . ?
Si4 Si5 Si6 70.22(5) . . ?
N6 Si6 Si3 122.82(13) . . ?
N6 Si6 Si5 128.25(13) . . ?
Si3 Si6 Si5 96.15(6) . . ?
N6 Si6 Si1 123.47(13) . . ?
Si3 Si6 Si1 88.89(6) . . ?
Si5 Si6 Si1 85.93(5) . . ?
N6 Si6 Si4 176.95(13) . . ?
Si3 Si6 Si4 54.93(4) . . ?
Si5 Si6 Si4 54.79(4) . . ?
Si1 Si6 Si4 55.62(5) . . ?
N1 Si7 C9 110.6(2) . . ?
N1 Si7 C8 109.4(2) . . ?
C9 Si7 C8 110.1(3) . . ?
N1 Si7 C7 108.0(2) . . ?
C9 Si7 C7 109.0(3) . . ?
C8 Si7 C7 109.8(2) . . ?
N2 Si8 C18 107.9(2) . . ?
N2 Si8 C16 108.3(2) . . ?
C18 Si8 C16 108.8(2) . . ?
N2 Si8 C17 112.6(2) . . ?
C18 Si8 C17 110.6(2) . . ?
C16 Si8 C17 108.6(2) . . ?
N3 Si9 C26 108.9(2) . . ?
N3 Si9 C27 112.2(2) . . ?
C26 Si9 C27 108.7(3) . . ?
N3 Si9 C25 109.5(2) . . ?
C26 Si9 C25 108.8(3) . . ?
C27 Si9 C25 108.8(2) . . ?
N4 Si10 C36 110.35(19) . . ?
N4 Si10 C34 109.5(2) . . ?
C36 Si10 C34 108.7(2) . . ?
N4 Si10 C35 110.7(2) . . ?
C36 Si10 C35 110.4(2) . . ?
C34 Si10 C35 107.1(2) . . ?
N5 Si11 C43 110.71(19) . . ?
N5 Si11 C45 111.8(2) . . ?
C43 Si11 C45 107.1(2) . . ?
N5 Si11 C44 108.52(19) . . ?
C43 Si11 C44 109.0(2) . . ?
C45 Si11 C44 109.7(2) . . ?
N6 Si12 C53 112.0(2) . . ?
N6 Si12 C52 110.7(2) . . ?
C53 Si12 C52 107.5(2) . . ?
N6 Si12 C54 108.4(2) . . ?
C53 Si12 C54 111.3(2) . . ?
C52 Si12 C54 106.8(2) . . ?
C1 N1 Si2 117.6(3) . . ?
C1 N1 Si7 115.6(3) . . ?
Si2 N1 Si7 126.7(2) . . ?
C10 N2 Si3 116.7(3) . . ?
C10 N2 Si8 116.8(3) . . ?
Si3 N2 Si8 126.0(2) . . ?
C19 N3 Si4 116.2(3) . . ?
C19 N3 Si9 114.6(3) . . ?
Si4 N3 Si9 127.8(2) . . ?
C28 N4 Si10 111.7(3) . . ?
C28 N4 Si5 114.4(3) . . ?
Si10 N4 Si5 133.8(2) . . ?
C37 N5 Si5 117.2(3) . . ?
C37 N5 Si11 112.9(3) . . ?
Si5 N5 Si11 129.8(2) . . ?
C46 N6 Si12 117.4(3) . . ?
C46 N6 Si6 115.0(3) . . ?
Si12 N6 Si6 127.6(2) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 N1 120.3(4) . . ?
C2 C1 N1 120.6(4) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.8(5) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
Si7 C7 H7A 109.5 . . ?
Si7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si7 C8 H8A 109.5 . . ?
Si7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
C15 C10 C11 118.3(4) . . ?
C15 C10 N2 120.1(4) . . ?
C11 C10 N2 121.6(4) . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.9(5) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
Si8 C16 H16A 109.5 . . ?
Si8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si8 C17 H17A 109.5 . . ?
Si8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 N3 120.4(4) . . ?
C20 C19 N3 121.3(4) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.5(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
Si9 C25 H25A 109.5 . . ?
Si9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si9 C26 H26A 109.5 . . ?
Si9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C29 C28 C33 118.4(4) . . ?
C29 C28 N4 120.4(4) . . ?
C33 C28 N4 121.2(4) . . ?
C28 C29 C30 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.5(4) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
Si10 C34 H34A 109.5 . . ?
Si10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si10 C35 H35A 109.5 . . ?
Si10 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si10 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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 . . ?
C38 C37 C42 117.7(4) . . ?
C38 C37 N5 121.2(4) . . ?
C42 C37 N5 120.9(4) . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.5(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.8(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
Si11 C43 H43A 109.5 . . ?
Si11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si11 C44 H44A 109.5 . . ?
Si11 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si11 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 . . ?
C47 C46 C51 118.3(4) . . ?
C47 C46 N6 121.1(4) . . ?
C51 C46 N6 120.7(4) . . ?
C46 C47 C48 120.7(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 120.2(5) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 119.2(4) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C51 120.9(4) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 120.7(4) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
Si12 C52 H52A 109.5 . . ?
Si12 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si12 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si12 C53 H53A 109.5 . . ?
Si12 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si12 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si12 C54 H54A 109.5 . . ?
Si12 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si12 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si3 Si2 N1 C1 -0.6(4) . . . . ?
Si1 Si2 N1 C1 174.2(2) . . . . ?
Si3 Si2 N1 Si7 -175.94(14) . . . . ?
Si1 Si2 N1 Si7 -1.1(4) . . . . ?
C9 Si7 N1 C1 -100.3(3) . . . . ?
C8 Si7 N1 C1 138.3(3) . . . . ?
C7 Si7 N1 C1 18.8(4) . . . . ?
C9 Si7 N1 Si2 75.1(3) . . . . ?
C8 Si7 N1 Si2 -46.3(3) . . . . ?
C7 Si7 N1 Si2 -165.7(3) . . . . ?
Si2 Si3 N2 C10 79.2(3) . . . . ?
Si6 Si3 N2 C10 -155.9(2) . . . . ?
Si4 Si3 N2 C10 -44.2(4) . . . . ?
Si2 Si3 N2 Si8 -92.5(3) . . . . ?
Si6 Si3 N2 Si8 32.3(3) . . . . ?
Si4 Si3 N2 Si8 144.02(17) . . . . ?
C18 Si8 N2 C10 -145.1(3) . . . . ?
C16 Si8 N2 C10 -27.5(4) . . . . ?
C17 Si8 N2 C10 92.6(3) . . . . ?
C18 Si8 N2 Si3 26.6(3) . . . . ?
C16 Si8 N2 Si3 144.3(3) . . . . ?
C17 Si8 N2 Si3 -95.6(3) . . . . ?
Si5 Si4 N3 C19 59.4(3) . . . . ?
Si3 Si4 N3 C19 -77.8(3) . . . . ?
Si1 Si4 N3 C19 169.8(2) . . . . ?
Si5 Si4 N3 Si9 -135.3(2) . . . . ?
Si3 Si4 N3 Si9 87.5(3) . . . . ?
Si1 Si4 N3 Si9 -24.9(3) . . . . ?
C26 Si9 N3 C19 -23.3(4) . . . . ?
C27 Si9 N3 C19 -143.6(3) . . . . ?
C25 Si9 N3 C19 95.5(3) . . . . ?
C26 Si9 N3 Si4 171.2(3) . . . . ?
C27 Si9 N3 Si4 50.8(3) . . . . ?
C25 Si9 N3 Si4 -70.0(3) . . . . ?
C36 Si10 N4 C28 172.0(3) . . . . ?
C34 Si10 N4 C28 52.4(3) . . . . ?
C35 Si10 N4 C28 -65.4(3) . . . . ?
C36 Si10 N4 Si5 -9.8(4) . . . . ?
C34 Si10 N4 Si5 -129.4(3) . . . . ?
C35 Si10 N4 Si5 112.8(3) . . . . ?
N5 Si5 N4 C28 79.0(3) . . . . ?
Si4 Si5 N4 C28 -61.5(3) . . . . ?
Si6 Si5 N4 C28 -138.4(2) . . . . ?
N5 Si5 N4 Si10 -99.2(3) . . . . ?
Si4 Si5 N4 Si10 120.3(3) . . . . ?
Si6 Si5 N4 Si10 43.4(3) . . . . ?
N4 Si5 N5 C37 44.0(3) . . . . ?
Si4 Si5 N5 C37 174.5(2) . . . . ?
Si6 Si5 N5 C37 -95.0(3) . . . . ?
N4 Si5 N5 Si11 -140.8(2) . . . . ?
Si4 Si5 N5 Si11 -10.3(3) . . . . ?
Si6 Si5 N5 Si11 80.2(3) . . . . ?
C43 Si11 N5 C37 156.2(3) . . . . ?
C45 Si11 N5 C37 -84.5(3) . . . . ?
C44 Si11 N5 C37 36.6(3) . . . . ?
C43 Si11 N5 Si5 -19.2(3) . . . . ?
C45 Si11 N5 Si5 100.1(3) . . . . ?
C44 Si11 N5 Si5 -138.8(3) . . . . ?
C53 Si12 N6 C46 102.0(3) . . . . ?
C52 Si12 N6 C46 -138.1(3) . . . . ?
C54 Si12 N6 C46 -21.2(4) . . . . ?
C53 Si12 N6 Si6 -77.6(3) . . . . ?
C52 Si12 N6 Si6 42.2(3) . . . . ?
C54 Si12 N6 Si6 159.1(3) . . . . ?
Si3 Si6 N6 C46 96.2(3) . . . . ?
Si5 Si6 N6 C46 -35.9(4) . . . . ?
Si1 Si6 N6 C46 -150.3(3) . . . . ?
Si3 Si6 N6 Si12 -84.2(3) . . . . ?
Si5 Si6 N6 Si12 143.68(18) . . . . ?
Si1 Si6 N6 Si12 29.3(3) . . . . ?
Si2 N1 C1 C6 -102.1(4) . . . . ?
Si7 N1 C1 C6 73.7(5) . . . . ?
Si2 N1 C1 C2 79.3(5) . . . . ?
Si7 N1 C1 C2 -104.8(4) . . . . ?
C6 C1 C2 C3 -0.8(7) . . . . ?
N1 C1 C2 C3 177.8(5) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C2 C3 C4 C5 -2.0(9) . . . . ?
C3 C4 C5 C6 0.3(8) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
N1 C1 C6 C5 -179.5(4) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
Si3 N2 C10 C15 -54.0(5) . . . . ?
Si8 N2 C10 C15 118.5(4) . . . . ?
Si3 N2 C10 C11 126.8(4) . . . . ?
Si8 N2 C10 C11 -60.7(5) . . . . ?
C15 C10 C11 C12 0.4(7) . . . . ?
N2 C10 C11 C12 179.6(4) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C11 C12 C13 C14 -1.4(7) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
C11 C10 C15 C14 -1.0(7) . . . . ?
N2 C10 C15 C14 179.8(4) . . . . ?
C13 C14 C15 C10 0.4(7) . . . . ?
Si4 N3 C19 C24 -100.5(4) . . . . ?
Si9 N3 C19 C24 92.3(4) . . . . ?
Si4 N3 C19 C20 82.7(5) . . . . ?
Si9 N3 C19 C20 -84.6(4) . . . . ?
C24 C19 C20 C21 -0.2(7) . . . . ?
N3 C19 C20 C21 176.7(4) . . . . ?
C19 C20 C21 C22 -0.8(8) . . . . ?
C20 C21 C22 C23 1.3(8) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 C19 -0.3(7) . . . . ?
C20 C19 C24 C23 0.8(7) . . . . ?
N3 C19 C24 C23 -176.2(4) . . . . ?
Si10 N4 C28 C29 -90.1(4) . . . . ?
Si5 N4 C28 C29 91.4(4) . . . . ?
Si10 N4 C28 C33 87.7(4) . . . . ?
Si5 N4 C28 C33 -90.9(4) . . . . ?
C33 C28 C29 C30 -1.3(7) . . . . ?
N4 C28 C29 C30 176.5(4) . . . . ?
C28 C29 C30 C31 0.7(7) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C29 C28 C33 C32 1.6(7) . . . . ?
N4 C28 C33 C32 -176.3(4) . . . . ?
C31 C32 C33 C28 -1.2(7) . . . . ?
Si5 N5 C37 C38 -125.6(4) . . . . ?
Si11 N5 C37 C38 58.4(5) . . . . ?
Si5 N5 C37 C42 58.6(5) . . . . ?
Si11 N5 C37 C42 -117.4(4) . . . . ?
C42 C37 C38 C39 1.0(7) . . . . ?
N5 C37 C38 C39 -174.9(4) . . . . ?
C37 C38 C39 C40 -1.1(7) . . . . ?
C38 C39 C40 C41 -0.1(7) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C40 C41 C42 C37 -1.4(7) . . . . ?
C38 C37 C42 C41 0.2(6) . . . . ?
N5 C37 C42 C41 176.1(4) . . . . ?
Si12 N6 C46 C47 128.8(4) . . . . ?
Si6 N6 C46 C47 -51.5(5) . . . . ?
Si12 N6 C46 C51 -51.0(5) . . . . ?
Si6 N6 C46 C51 128.7(4) . . . . ?
C51 C46 C47 C48 0.5(6) . . . . ?
N6 C46 C47 C48 -179.3(4) . . . . ?
C46 C47 C48 C49 0.4(7) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
C48 C49 C50 C51 0.7(7) . . . . ?
C49 C50 C51 C46 0.3(7) . . . . ?
C47 C46 C51 C50 -0.9(6) . . . . ?
N6 C46 C51 C50 179.0(4) . . . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_jh210108_sq
_database_code_depnum_ccdc_archive 'CCDC 2123191'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2022-01-31 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            'C61 H99 B N8 Si12'
_chemical_formula_weight         1292.37

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6312(4)
_cell_length_b                   15.4277(5)
_cell_length_c                   20.9348(6)
_cell_angle_alpha                90.314(2)
_cell_angle_beta                 90.139(2)
_cell_angle_gamma                112.369(2)
_cell_volume                     3772.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.21

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.246
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6544
_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            53718
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.722
_diffrn_reflns_theta_max         27.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16799
_reflns_number_gt                13472
_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)+(0.0778P)²+5.9040P] 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         16799
_refine_ls_number_parameters     761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.85000(6) 0.36137(5) 0.31255(3) 0.01423(15) Uani 1 1 d . . . . .
Si2 Si 0.86146(6) 0.50384(5) 0.26653(3) 0.01418(15) Uani 1 1 d . . . . .
Si3 Si 0.69982(6) 0.40047(5) 0.21109(3) 0.01396(15) Uani 1 1 d . . . . .
Si4 Si 0.78153(6) 0.28475(5) 0.21321(3) 0.01375(15) Uani 1 1 d . . . . .
Si5 Si 0.61751(6) 0.17241(5) 0.26593(3) 0.01462(15) Uani 1 1 d . . . . .
Si6 Si 0.64816(6) 0.32171(5) 0.31271(3) 0.01400(15) Uani 1 1 d . . . . .
Si7 Si 1.01505(7) 0.61133(5) 0.14849(4) 0.01999(16) Uani 1 1 d . . . . .
Si8 Si 0.56712(7) 0.36431(5) 0.07680(3) 0.01896(16) Uani 1 1 d . . . . .
Si9 Si 1.02493(6) 0.30879(5) 0.15516(3) 0.01701(15) Uani 1 1 d . . . . .
Si10 Si 0.60687(7) 0.04146(6) 0.38287(4) 0.02306(17) Uani 1 1 d . . . . .
Si11 Si 0.35301(7) 0.13095(6) 0.23365(4) 0.02265(17) Uani 1 1 d . . . . .
Si12 Si 0.58469(7) 0.34619(6) 0.45571(4) 0.02241(17) Uani 1 1 d . . . . .
B B 0.9641(3) 0.3434(2) 0.37616(15) 0.0215(6) Uani 1 1 d . . . . .
H0A H 0.938600 0.277049 0.387512 0.032 Uiso 1 1 calc R U . . .
H0B H 1.039997 0.363823 0.356554 0.032 Uiso 1 1 calc R U . . .
H0C H 0.968082 0.380798 0.414752 0.032 Uiso 1 1 calc R U . . .
N1 N 0.98021(19) 0.58946(15) 0.22909(10) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.8729(2) 0.59808(16) 0.39314(10) 0.0186(5) Uani 1 1 d . . . . .
N3 N 0.79998(19) 0.65449(15) 0.32014(10) 0.0164(4) Uani 1 1 d . . . . .
N4 N 0.6222(2) 0.42542(16) 0.14868(10) 0.0179(5) Uani 1 1 d . . . . .
N5 N 0.87469(19) 0.26874(15) 0.15660(10) 0.0163(4) Uani 1 1 d . . . . .
N6 N 0.65364(19) 0.08879(16) 0.30770(11) 0.0185(5) Uani 1 1 d . . . . .
N7 N 0.48104(19) 0.11081(16) 0.23268(11) 0.0187(5) Uani 1 1 d . . . . .
N8 N 0.56886(19) 0.34974(16) 0.37274(10) 0.0182(5) Uani 1 1 d . . . . .
C1 C 1.0612(2) 0.65247(19) 0.27325(12) 0.0186(5) Uani 1 1 d . . . . .
C2 C 1.1354(3) 0.6237(2) 0.30787(14) 0.0270(6) Uani 1 1 d . . . . .
H2 H 1.135769 0.562934 0.300872 0.032 Uiso 1 1 calc R U . . .
C3 C 1.2094(3) 0.6831(2) 0.35279(16) 0.0353(7) Uani 1 1 d . . . . .
H3 H 1.260236 0.662790 0.376095 0.042 Uiso 1 1 calc R U . . .
C4 C 1.2094(3) 0.7715(2) 0.36380(15) 0.0322(7) Uani 1 1 d . . . . .
H4 H 1.259227 0.811604 0.395025 0.039 Uiso 1 1 calc R U . . .
C5 C 1.1367(3) 0.8012(2) 0.32909(15) 0.0282(6) Uani 1 1 d . . . . .
H5 H 1.136359 0.861876 0.336408 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0640(2) 0.7426(2) 0.28353(13) 0.0223(6) Uani 1 1 d . . . . .
H6 H 1.015601 0.764209 0.259072 0.027 Uiso 1 1 calc R U . . .
C7 C 1.0028(3) 0.7229(2) 0.12276(15) 0.0324(7) Uani 1 1 d . . . . .
H7A H 0.927218 0.721823 0.134343 0.049 Uiso 1 1 calc R U . . .
H7B H 1.012567 0.729335 0.076377 0.049 Uiso 1 1 calc R U . . .
H7C H 1.062265 0.775997 0.144069 0.049 Uiso 1 1 calc R U . . .
C8 C 1.1657(3) 0.6237(2) 0.13564(15) 0.0291(7) Uani 1 1 d . . . . .
H8A H 1.215323 0.667344 0.167394 0.044 Uiso 1 1 calc R U . . .
H8B H 1.189823 0.647840 0.092655 0.044 Uiso 1 1 calc R U . . .
H8C H 1.171282 0.562370 0.140112 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9192(3) 0.5127(2) 0.09939(13) 0.0230(6) Uani 1 1 d . . . . .
H9A H 0.924110 0.454068 0.114068 0.035 Uiso 1 1 calc R U . . .
H9B H 0.942511 0.522851 0.054544 0.035 Uiso 1 1 calc R U . . .
H9C H 0.840262 0.508696 0.103517 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8411(2) 0.58689(18) 0.33111(12) 0.0165(5) Uani 1 1 d . . . . .
C11 C 0.8509(2) 0.67145(19) 0.42097(13) 0.0205(6) Uani 1 1 d . . . . .
C12 C 0.8042(2) 0.70639(19) 0.37465(12) 0.0187(5) Uani 1 1 d . . . . .
C13 C 0.9299(3) 0.5457(2) 0.42767(14) 0.0267(6) Uani 1 1 d . . . . .
H13A H 0.874548 0.499386 0.455301 0.040 Uiso 1 1 calc R U . . .
H13B H 0.992244 0.589092 0.453826 0.040 Uiso 1 1 calc R U . . .
H13C H 0.961164 0.513553 0.397015 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8774(3) 0.6996(2) 0.48874(14) 0.0312(7) Uani 1 1 d . . . . .
H14A H 0.852956 0.751306 0.498740 0.047 Uiso 1 1 calc R U . . .
H14B H 0.960037 0.720070 0.496027 0.047 Uiso 1 1 calc R U . . .
H14C H 0.836767 0.646190 0.516283 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7595(3) 0.7824(2) 0.37518(14) 0.0244(6) Uani 1 1 d . . . . .
H15A H 0.764554 0.807755 0.418598 0.037 Uiso 1 1 calc R U . . .
H15B H 0.679358 0.757239 0.361067 0.037 Uiso 1 1 calc R U . . .
H15C H 0.804926 0.832284 0.346239 0.037 Uiso 1 1 calc R U . . .
C16 C 0.7609(3) 0.6740(2) 0.25868(13) 0.0217(6) Uani 1 1 d . . . . .
H16A H 0.778955 0.636869 0.225430 0.033 Uiso 1 1 calc R U . . .
H16B H 0.799326 0.740815 0.249151 0.033 Uiso 1 1 calc R U . . .
H16C H 0.677915 0.657423 0.259930 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6006(3) 0.5109(2) 0.15094(13) 0.0225(6) Uani 1 1 d . . . . .
C18 C 0.5070(3) 0.5144(2) 0.18393(15) 0.0290(7) Uani 1 1 d . . . . .
H18 H 0.459243 0.461659 0.207556 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4835(3) 0.5953(3) 0.18224(17) 0.0389(9) Uani 1 1 d . . . . .
H19 H 0.418512 0.597073 0.204092 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5535(4) 0.6734(3) 0.14917(17) 0.0434(10) Uani 1 1 d . . . . .
H20 H 0.537625 0.728807 0.148992 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6452(4) 0.6701(2) 0.11688(16) 0.0387(9) Uani 1 1 d . . . . .
H21 H 0.693439 0.723371 0.093933 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6687(3) 0.5894(2) 0.11729(13) 0.0275(7) Uani 1 1 d . . . . .
H22 H 0.732546 0.587785 0.094128 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5450(3) 0.2391(2) 0.08350(14) 0.0251(6) Uani 1 1 d . . . . .
H23A H 0.617921 0.233715 0.094012 0.038 Uiso 1 1 calc R U . . .
H23B H 0.516065 0.207139 0.042771 0.038 Uiso 1 1 calc R U . . .
H23C H 0.489382 0.210070 0.117264 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6613(3) 0.4137(2) 0.00688(13) 0.0253(6) Uani 1 1 d . . . . .
H24A H 0.677807 0.480944 0.003906 0.038 Uiso 1 1 calc R U . . .
H24B H 0.622574 0.382082 -0.032258 0.038 Uiso 1 1 calc R U . . .
H24C H 0.733127 0.403987 0.012190 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4279(3) 0.3750(2) 0.05818(14) 0.0273(6) Uani 1 1 d . . . . .
H25A H 0.377473 0.355720 0.095336 0.041 Uiso 1 1 calc R U . . .
H25B H 0.391625 0.334695 0.021583 0.041 Uiso 1 1 calc R U . . .
H25C H 0.441668 0.440299 0.047853 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8251(2) 0.20309(19) 0.10486(12) 0.0165(5) Uani 1 1 d . . . . .
C27 C 0.8084(2) 0.2344(2) 0.04504(13) 0.0227(6) Uani 1 1 d . . . . .
H27 H 0.827913 0.299473 0.038075 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7634(3) 0.1708(2) -0.00459(14) 0.0287(7) Uani 1 1 d . . . . .
H28 H 0.751091 0.192490 -0.045237 0.034 Uiso 1 1 calc R U . . .
C29 C 0.7365(3) 0.0766(2) 0.00461(14) 0.0294(7) Uani 1 1 d . . . . .
H29 H 0.705503 0.033409 -0.029511 0.035 Uiso 1 1 calc R U . . .
C30 C 0.7546(3) 0.0451(2) 0.06355(15) 0.0266(6) Uani 1 1 d . . . . .
H30 H 0.736825 -0.019800 0.069969 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7989(2) 0.1084(2) 0.11366(13) 0.0209(6) Uani 1 1 d . . . . .
H31 H 0.811240 0.086440 0.154203 0.025 Uiso 1 1 calc R U . . .
C32 C 1.0759(3) 0.2120(2) 0.16795(17) 0.0300(7) Uani 1 1 d . . . . .
H32A H 1.069701 0.195616 0.213327 0.045 Uiso 1 1 calc R U . . .
H32B H 1.155943 0.232210 0.154636 0.045 Uiso 1 1 calc R U . . .
H32C H 1.028826 0.157186 0.142649 0.045 Uiso 1 1 calc R U . . .
C33 C 1.0812(3) 0.3582(2) 0.07511(14) 0.0270(6) Uani 1 1 d . . . . .
H33A H 1.052702 0.308787 0.042538 0.040 Uiso 1 1 calc R U . . .
H33B H 1.165105 0.382812 0.075932 0.040 Uiso 1 1 calc R U . . .
H33C H 1.055384 0.408948 0.064941 0.040 Uiso 1 1 calc R U . . .
C34 C 1.0905(2) 0.3980(2) 0.21784(14) 0.0243(6) Uani 1 1 d . . . . .
H34A H 1.059191 0.447067 0.215103 0.036 Uiso 1 1 calc R U . . .
H34B H 1.173633 0.425885 0.211758 0.036 Uiso 1 1 calc R U . . .
H34C H 1.073611 0.368542 0.259930 0.036 Uiso 1 1 calc R U . . .
C35 C 0.7325(2) 0.05008(19) 0.28231(13) 0.0190(5) Uani 1 1 d . . . . .
C36 C 0.8475(2) 0.0898(2) 0.29791(15) 0.0252(6) Uani 1 1 d . . . . .
H36 H 0.876190 0.146738 0.321724 0.030 Uiso 1 1 calc R U . . .
C37 C 0.9218(3) 0.0469(2) 0.27888(16) 0.0318(7) Uani 1 1 d . . . . .
H37 H 1.000244 0.073825 0.290925 0.038 Uiso 1 1 calc R U . . .
C38 C 0.8823(3) -0.0340(2) 0.24285(16) 0.0323(7) Uani 1 1 d . . . . .
H38 H 0.933290 -0.062482 0.229474 0.039 Uiso 1 1 calc R U . . .
C39 C 0.7680(3) -0.0734(2) 0.22630(15) 0.0281(7) Uani 1 1 d . . . . .
H39 H 0.740560 -0.128743 0.200863 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6927(3) -0.0326(2) 0.24656(13) 0.0229(6) Uani 1 1 d . . . . .
H40 H 0.613694 -0.061334 0.235965 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5487(3) -0.0894(2) 0.38111(16) 0.0324(7) Uani 1 1 d . . . . .
H41A H 0.488900 -0.112416 0.348237 0.049 Uiso 1 1 calc R U . . .
H41B H 0.516079 -0.113395 0.422873 0.049 Uiso 1 1 calc R U . . .
H41C H 0.610458 -0.110960 0.371295 0.049 Uiso 1 1 calc R U . . .
C42 C 0.7284(3) 0.0777(3) 0.44085(15) 0.0350(7) Uani 1 1 d . . . . .
H42A H 0.775717 0.041053 0.432980 0.053 Uiso 1 1 calc R U . . .
H42B H 0.698407 0.066475 0.484464 0.053 Uiso 1 1 calc R U . . .
H42C H 0.774851 0.144471 0.435590 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4893(3) 0.0774(2) 0.40944(15) 0.0294(7) Uani 1 1 d . . . . .
H43A H 0.506935 0.142755 0.397449 0.044 Uiso 1 1 calc R U . . .
H43B H 0.481393 0.071416 0.455938 0.044 Uiso 1 1 calc R U . . .
H43C H 0.417401 0.037080 0.388950 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4622(2) 0.02021(19) 0.20539(13) 0.0203(5) Uani 1 1 d . . . . .
C45 C 0.5046(2) 0.0130(2) 0.14531(14) 0.0215(6) Uani 1 1 d . . . . .
H45 H 0.550751 0.067909 0.123176 0.026 Uiso 1 1 calc R U . . .
C46 C 0.4795(2) -0.0748(2) 0.11757(15) 0.0257(6) Uani 1 1 d . . . . .
H46 H 0.508674 -0.079485 0.076474 0.031 Uiso 1 1 calc R U . . .
C47 C 0.4128(3) -0.1548(2) 0.14898(16) 0.0282(7) Uani 1 1 d . . . . .
H47 H 0.394692 -0.214398 0.129358 0.034 Uiso 1 1 calc R U . . .
C48 C 0.3722(3) -0.1481(2) 0.20947(16) 0.0279(6) Uani 1 1 d . . . . .
H48 H 0.327055 -0.203250 0.231732 0.033 Uiso 1 1 calc R U . . .
C49 C 0.3974(2) -0.0607(2) 0.23747(15) 0.0244(6) Uani 1 1 d . . . . .
H49 H 0.369970 -0.056466 0.279103 0.029 Uiso 1 1 calc R U . . .
C50 C 0.2576(3) 0.0614(3) 0.1681(2) 0.0413(9) Uani 1 1 d . . . . .
H50A H 0.298660 0.076394 0.127429 0.062 Uiso 1 1 calc R U . . .
H50B H 0.189327 0.076903 0.165651 0.062 Uiso 1 1 calc R U . . .
H50C H 0.234698 -0.005608 0.176781 0.062 Uiso 1 1 calc R U . . .
C51 C 0.2705(3) 0.0929(2) 0.30950(19) 0.0370(8) Uani 1 1 d . . . . .
H51A H 0.244637 0.024717 0.313521 0.056 Uiso 1 1 calc R U . . .
H51B H 0.203873 0.110808 0.308725 0.056 Uiso 1 1 calc R U . . .
H51C H 0.319639 0.123312 0.345957 0.056 Uiso 1 1 calc R U . . .
C52 C 0.3783(2) 0.2557(2) 0.22064(14) 0.0223(6) Uani 1 1 d . . . . .
H52A H 0.443390 0.295186 0.246864 0.033 Uiso 1 1 calc R U . . .
H52B H 0.309854 0.267207 0.232717 0.033 Uiso 1 1 calc R U . . .
H52C H 0.395177 0.270953 0.175464 0.033 Uiso 1 1 calc R U . . .
C53 C 0.4896(2) 0.3945(2) 0.35835(12) 0.0197(5) Uani 1 1 d . . . . .
C54 C 0.3725(3) 0.3448(2) 0.36077(13) 0.0246(6) Uani 1 1 d . . . . .
H54 H 0.343642 0.279517 0.369229 0.029 Uiso 1 1 calc R U . . .
C55 C 0.2966(3) 0.3891(3) 0.35103(14) 0.0317(7) Uani 1 1 d . . . . .
H55 H 0.216428 0.354024 0.352453 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3377(3) 0.4837(3) 0.33930(15) 0.0347(8) Uani 1 1 d . . . . .
H56 H 0.285987 0.514102 0.332109 0.042 Uiso 1 1 calc R U . . .
C57 C 0.4539(3) 0.5343(2) 0.33802(16) 0.0335(7) Uani 1 1 d . . . . .
H57 H 0.482334 0.599905 0.330785 0.040 Uiso 1 1 calc R U . . .
C58 C 0.5298(3) 0.4899(2) 0.34723(14) 0.0260(6) Uani 1 1 d . . . . .
H58 H 0.609902 0.525263 0.345895 0.031 Uiso 1 1 calc R U . . .
C59 C 0.4456(3) 0.2805(2) 0.49565(15) 0.0330(7) Uani 1 1 d . . . . .
H59A H 0.394412 0.314367 0.490189 0.050 Uiso 1 1 calc R U . . .
H59B H 0.458851 0.274796 0.541296 0.050 Uiso 1 1 calc R U . . .
H59C H 0.410330 0.217903 0.476473 0.050 Uiso 1 1 calc R U . . .
C60 C 0.6374(3) 0.4667(2) 0.48948(15) 0.0343(7) Uani 1 1 d . . . . .
H60A H 0.701237 0.507810 0.463725 0.051 Uiso 1 1 calc R U . . .
H60B H 0.663374 0.465865 0.533527 0.051 Uiso 1 1 calc R U . . .
H60C H 0.575280 0.490084 0.489024 0.051 Uiso 1 1 calc R U . . .
C61 C 0.6862(3) 0.2896(2) 0.47545(14) 0.0301(7) Uani 1 1 d . . . . .
H61A H 0.675924 0.238363 0.445112 0.045 Uiso 1 1 calc R U . . .
H61B H 0.671444 0.264483 0.518874 0.045 Uiso 1 1 calc R U . . .
H61C H 0.764780 0.335862 0.472821 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 B 2.056(3) . ?
Si1 Si2 2.3584(10) . ?
Si1 Si4 2.3784(10) . ?
Si1 Si6 2.3848(10) . ?
Si2 N1 1.766(2) . ?
Si2 C10 1.941(3) . ?
Si2 Si3 2.3557(10) . ?
Si3 N4 1.761(2) . ?
Si3 Si4 2.3786(9) . ?
Si3 Si6 2.4207(10) . ?
Si4 N5 1.753(2) . ?
Si4 Si5 2.4111(10) . ?
Si5 N6 1.759(2) . ?
Si5 N7 1.760(2) . ?
Si5 Si6 2.3893(10) . ?
Si6 N8 1.760(2) . ?
Si7 N1 1.747(2) . ?
Si7 C9 1.847(3) . ?
Si7 C8 1.859(3) . ?
Si7 C7 1.867(3) . ?
Si8 N4 1.766(2) . ?
Si8 C23 1.850(3) . ?
Si8 C24 1.863(3) . ?
Si8 C25 1.868(3) . ?
Si9 N5 1.758(2) . ?
Si9 C34 1.847(3) . ?
Si9 C32 1.857(3) . ?
Si9 C33 1.872(3) . ?
Si10 N6 1.746(2) . ?
Si10 C43 1.858(3) . ?
Si10 C42 1.863(3) . ?
Si10 C41 1.867(3) . ?
Si11 N7 1.759(2) . ?
Si11 C52 1.849(3) . ?
Si11 C50 1.865(3) . ?
Si11 C51 1.872(3) . ?
Si12 N8 1.752(2) . ?
Si12 C61 1.852(3) . ?
Si12 C60 1.855(3) . ?
Si12 C59 1.864(3) . ?
N1 C1 1.440(3) . ?
N2 C10 1.349(3) . ?
N2 C11 1.390(3) . ?
N2 C13 1.464(3) . ?
N3 C10 1.351(3) . ?
N3 C12 1.380(3) . ?
N3 C16 1.451(3) . ?
N4 C17 1.445(3) . ?
N5 C26 1.447(3) . ?
N6 C35 1.444(3) . ?
N7 C44 1.440(3) . ?
N8 C53 1.449(3) . ?
C1 C2 1.385(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.382(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.387(4) . ?
C11 C12 1.350(4) . ?
C11 C14 1.481(4) . ?
C12 C15 1.482(4) . ?
C17 C22 1.386(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.383(6) . ?
C20 C21 1.360(6) . ?
C21 C22 1.385(4) . ?
C26 C31 1.383(4) . ?
C26 C27 1.389(4) . ?
C27 C28 1.389(4) . ?
C28 C29 1.375(5) . ?
C29 C30 1.379(5) . ?
C30 C31 1.392(4) . ?
C35 C36 1.382(4) . ?
C35 C40 1.393(4) . ?
C36 C37 1.396(4) . ?
C37 C38 1.374(5) . ?
C38 C39 1.378(5) . ?
C39 C40 1.391(4) . ?
C44 C49 1.384(4) . ?
C44 C45 1.389(4) . ?
C45 C46 1.391(4) . ?
C46 C47 1.372(5) . ?
C47 C48 1.386(4) . ?
C48 C49 1.387(4) . ?
C53 C58 1.383(4) . ?
C53 C54 1.384(4) . ?
C54 C55 1.387(4) . ?
C55 C56 1.374(5) . ?
C56 C57 1.376(5) . ?
C57 C58 1.387(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
B Si1 Si2 126.57(10) . . ?
B Si1 Si4 129.59(10) . . ?
Si2 Si1 Si4 89.12(3) . . ?
B Si1 Si6 134.25(10) . . ?
Si2 Si1 Si6 85.51(3) . . ?
Si4 Si1 Si6 74.11(3) . . ?
N1 Si2 C10 96.10(11) . . ?
N1 Si2 Si3 123.91(8) . . ?
C10 Si2 Si3 119.08(9) . . ?
N1 Si2 Si1 128.08(8) . . ?
C10 Si2 Si1 110.60(8) . . ?
Si3 Si2 Si1 80.83(3) . . ?
N4 Si3 Si2 128.62(9) . . ?
N4 Si3 Si4 128.08(8) . . ?
Si2 Si3 Si4 89.18(3) . . ?
N4 Si3 Si6 134.25(9) . . ?
Si2 Si3 Si6 84.77(3) . . ?
Si4 Si3 Si6 73.45(3) . . ?
N5 Si4 Si1 121.52(8) . . ?
N5 Si4 Si3 126.67(8) . . ?
Si1 Si4 Si3 79.95(3) . . ?
N5 Si4 Si5 130.67(8) . . ?
Si1 Si4 Si5 90.22(3) . . ?
Si3 Si4 Si5 92.86(3) . . ?
N6 Si5 N7 105.86(11) . . ?
N6 Si5 Si6 120.83(8) . . ?
N7 Si5 Si6 116.37(8) . . ?
N6 Si5 Si4 111.55(8) . . ?
N7 Si5 Si4 127.16(9) . . ?
Si6 Si5 Si4 73.44(3) . . ?
N8 Si6 Si1 126.40(8) . . ?
N8 Si6 Si5 128.81(9) . . ?
Si1 Si6 Si5 90.59(3) . . ?
N8 Si6 Si3 125.20(8) . . ?
Si1 Si6 Si3 78.98(3) . . ?
Si5 Si6 Si3 92.36(3) . . ?
N1 Si7 C9 109.60(12) . . ?
N1 Si7 C8 109.60(13) . . ?
C9 Si7 C8 109.10(14) . . ?
N1 Si7 C7 111.01(13) . . ?
C9 Si7 C7 109.88(15) . . ?
C8 Si7 C7 107.61(16) . . ?
N4 Si8 C23 111.12(12) . . ?
N4 Si8 C24 113.02(13) . . ?
C23 Si8 C24 108.10(14) . . ?
N4 Si8 C25 108.73(12) . . ?
C23 Si8 C25 109.66(14) . . ?
C24 Si8 C25 106.06(14) . . ?
N5 Si9 C34 111.39(12) . . ?
N5 Si9 C32 111.84(13) . . ?
C34 Si9 C32 107.50(15) . . ?
N5 Si9 C33 110.77(12) . . ?
C34 Si9 C33 109.69(14) . . ?
C32 Si9 C33 105.43(14) . . ?
N6 Si10 C43 109.14(13) . . ?
N6 Si10 C42 110.59(14) . . ?
C43 Si10 C42 112.17(15) . . ?
N6 Si10 C41 111.83(13) . . ?
C43 Si10 C41 107.22(15) . . ?
C42 Si10 C41 105.84(16) . . ?
N7 Si11 C52 112.05(12) . . ?
N7 Si11 C50 108.98(13) . . ?
C52 Si11 C50 107.74(15) . . ?
N7 Si11 C51 113.29(14) . . ?
C52 Si11 C51 108.17(14) . . ?
C50 Si11 C51 106.33(18) . . ?
N8 Si12 C61 110.16(12) . . ?
N8 Si12 C60 109.99(14) . . ?
C61 Si12 C60 109.89(16) . . ?
N8 Si12 C59 111.83(14) . . ?
C61 Si12 C59 108.69(15) . . ?
C60 Si12 C59 106.19(15) . . ?
C1 N1 Si7 115.05(17) . . ?
C1 N1 Si2 113.67(17) . . ?
Si7 N1 Si2 131.28(13) . . ?
C10 N2 C11 111.2(2) . . ?
C10 N2 C13 126.2(2) . . ?
C11 N2 C13 122.5(2) . . ?
C10 N3 C12 111.3(2) . . ?
C10 N3 C16 125.1(2) . . ?
C12 N3 C16 123.5(2) . . ?
C17 N4 Si3 119.51(17) . . ?
C17 N4 Si8 109.77(17) . . ?
Si3 N4 Si8 130.65(13) . . ?
C26 N5 Si4 117.83(17) . . ?
C26 N5 Si9 110.60(16) . . ?
Si4 N5 Si9 131.11(13) . . ?
C35 N6 Si10 109.66(17) . . ?
C35 N6 Si5 122.13(18) . . ?
Si10 N6 Si5 128.20(13) . . ?
C44 N7 Si11 110.68(17) . . ?
C44 N7 Si5 116.26(17) . . ?
Si11 N7 Si5 132.59(13) . . ?
C53 N8 Si12 109.26(16) . . ?
C53 N8 Si6 121.96(17) . . ?
Si12 N8 Si6 128.16(13) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 N1 120.7(2) . . ?
C6 C1 N1 120.7(2) . . ?
C1 C2 C3 120.5(3) . . ?
C4 C3 C2 120.5(3) . . ?
C5 C4 C3 119.5(3) . . ?
C4 C5 C6 120.2(3) . . ?
C5 C6 C1 120.7(3) . . ?
N2 C10 N3 104.5(2) . . ?
N2 C10 Si2 130.02(19) . . ?
N3 C10 Si2 125.16(19) . . ?
C12 C11 N2 106.2(2) . . ?
C12 C11 C14 130.9(3) . . ?
N2 C11 C14 122.9(2) . . ?
C11 C12 N3 106.7(2) . . ?
C11 C12 C15 131.9(2) . . ?
N3 C12 C15 121.3(2) . . ?
C22 C17 C18 118.5(3) . . ?
C22 C17 N4 120.8(3) . . ?
C18 C17 N4 120.6(3) . . ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C18 120.9(3) . . ?
C21 C20 C19 119.5(3) . . ?
C20 C21 C22 120.3(4) . . ?
C21 C22 C17 121.1(3) . . ?
C31 C26 C27 119.1(2) . . ?
C31 C26 N5 120.1(2) . . ?
C27 C26 N5 120.7(2) . . ?
C28 C27 C26 120.1(3) . . ?
C29 C28 C27 120.5(3) . . ?
C28 C29 C30 119.7(3) . . ?
C29 C30 C31 120.0(3) . . ?
C26 C31 C30 120.5(3) . . ?
C36 C35 C40 118.8(3) . . ?
C36 C35 N6 120.4(2) . . ?
C40 C35 N6 120.6(3) . . ?
C35 C36 C37 120.4(3) . . ?
C38 C37 C36 120.5(3) . . ?
C37 C38 C39 119.5(3) . . ?
C38 C39 C40 120.5(3) . . ?
C39 C40 C35 120.3(3) . . ?
C49 C44 C45 119.1(3) . . ?
C49 C44 N7 120.4(2) . . ?
C45 C44 N7 120.4(3) . . ?
C44 C45 C46 119.9(3) . . ?
C47 C46 C45 120.6(3) . . ?
C46 C47 C48 119.7(3) . . ?
C47 C48 C49 119.9(3) . . ?
C44 C49 C48 120.7(3) . . ?
C58 C53 C54 118.6(3) . . ?
C58 C53 N8 120.2(3) . . ?
C54 C53 N8 120.9(3) . . ?
C53 C54 C55 120.9(3) . . ?
C56 C55 C54 119.9(3) . . ?
C55 C56 C57 119.8(3) . . ?
C56 C57 C58 120.3(3) . . ?
C53 C58 C57 120.4(3) . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.095




