# Electronic Supplementary Material (ESI) for ChemComm.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2118008'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2022-02-07 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            'C40 H56 Li2 N2 Si2'
_chemical_formula_weight         634.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Li Li -0.0003 0.0001 '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                   11.5185(4)
_cell_length_b                   12.5920(5)
_cell_length_c                   12.8943(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.9280(10)
_cell_angle_gamma                90
_cell_volume                     1869.14(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    116(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.539
_exptl_crystal_size_mid          0.366
_exptl_crystal_size_min          0.347
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5909
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      116(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            15883
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.261
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4123
_reflns_number_gt                3565
_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)+(0.0684P)²+1.1245P] 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         4123
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.79362(3) 0.87177(3) 0.55349(3) 0.01828(13) Uani 1 1 d . . . . .
N1 N 0.90236(10) 0.91223(10) 0.47560(9) 0.0179(3) Uani 1 1 d . . . . .
Li1 Li 1.0298(2) 0.9506(2) 0.5766(2) 0.0256(6) Uani 1 1 d . . . . .
C1 C 0.91387(12) 0.86429(12) 0.37687(11) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.99423(13) 0.77969(12) 0.36360(11) 0.0195(3) Uani 1 1 d . . . . .
C3 C 1.01137(14) 0.73899(13) 0.26515(12) 0.0222(3) Uani 1 1 d . . . . .
H3 H 1.0668 0.6841 0.2568 0.027 Uiso 1 1 calc R U . . .
C4 C 0.94921(14) 0.77678(13) 0.17876(12) 0.0231(3) Uani 1 1 d . . . . .
H4 H 0.9619 0.7479 0.1120 0.028 Uiso 1 1 calc R U . . .
C5 C 0.86910(14) 0.85649(13) 0.19086(12) 0.0212(3) Uani 1 1 d . . . . .
H5 H 0.8259 0.8817 0.1318 0.025 Uiso 1 1 calc R U . . .
C6 C 0.84974(12) 0.90126(12) 0.28794(11) 0.0181(3) Uani 1 1 d . . . . .
C7 C 1.06129(14) 0.73333(13) 0.45656(12) 0.0241(3) Uani 1 1 d . . . . .
H7 H 1.0116 0.7409 0.5182 0.029 Uiso 1 1 calc R U . . .
C8 C 1.17277(15) 0.79562(14) 0.47896(14) 0.0312(4) Uani 1 1 d . . . . .
H8A H 1.2146 0.7645 0.5390 0.047 Uiso 1 1 calc R U . . .
H8B H 1.2218 0.7926 0.4184 0.047 Uiso 1 1 calc R U . . .
H8C H 1.1536 0.8698 0.4939 0.047 Uiso 1 1 calc R U . . .
C9 C 1.09015(18) 0.61438(14) 0.44496(14) 0.0336(4) Uani 1 1 d . . . . .
H9A H 1.1332 0.5897 0.5072 0.050 Uiso 1 1 calc R U . . .
H9B H 1.0179 0.5737 0.4361 0.050 Uiso 1 1 calc R U . . .
H9C H 1.1377 0.6041 0.3841 0.050 Uiso 1 1 calc R U . . .
C10 C 0.75838(13) 0.98783(13) 0.29532(12) 0.0220(3) Uani 1 1 d . . . . .
H10 H 0.7574 1.0115 0.3693 0.026 Uiso 1 1 calc R U . . .
C11 C 0.63709(15) 0.94500(17) 0.26559(14) 0.0331(4) Uani 1 1 d . . . . .
H11A H 0.5799 1.0022 0.2709 0.050 Uiso 1 1 calc R U . . .
H11B H 0.6364 0.9184 0.1941 0.050 Uiso 1 1 calc R U . . .
H11C H 0.6175 0.8871 0.3127 0.050 Uiso 1 1 calc R U . . .
C12 C 0.78634(17) 1.08450(15) 0.22931(16) 0.0378(5) Uani 1 1 d . . . . .
H12A H 0.7255 1.1381 0.2363 0.057 Uiso 1 1 calc R U . . .
H12B H 0.8613 1.1143 0.2528 0.057 Uiso 1 1 calc R U . . .
H12C H 0.7902 1.0631 0.1564 0.057 Uiso 1 1 calc R U . . .
C13 C 0.74435(15) 0.73288(14) 0.52529(14) 0.0297(4) Uani 1 1 d . . . . .
H13A H 0.6822 0.7138 0.5719 0.044 Uiso 1 1 calc R U . . .
H13B H 0.7152 0.7281 0.4532 0.044 Uiso 1 1 calc R U . . .
H13C H 0.8098 0.6840 0.5360 0.044 Uiso 1 1 calc R U . . .
C14 C 0.65750(14) 0.95456(15) 0.55417(13) 0.0277(4) Uani 1 1 d . . . . .
H14A H 0.6025 0.9229 0.6017 0.042 Uiso 1 1 calc R U . . .
H14B H 0.6769 1.0268 0.5772 0.042 Uiso 1 1 calc R U . . .
H14C H 0.6222 0.9571 0.4840 0.042 Uiso 1 1 calc R U . . .
C15 C 0.85464(13) 0.87732(12) 0.69153(11) 0.0191(3) Uani 1 1 d . . . . .
C16 C 0.85630(14) 0.97174(13) 0.74903(12) 0.0228(3) Uani 1 1 d . . . . .
H16 H 0.8288 1.0353 0.7170 0.027 Uiso 1 1 calc R U . . .
C17 C 0.89711(15) 0.97515(14) 0.85175(12) 0.0263(4) Uani 1 1 d . . . . .
H17 H 0.8972 1.0404 0.8888 0.032 Uiso 1 1 calc R U . . .
C18 C 0.93756(14) 0.88363(15) 0.89991(12) 0.0272(4) Uani 1 1 d . . . . .
H18 H 0.9652 0.8857 0.9701 0.033 Uiso 1 1 calc R U . . .
C19 C 0.93751(14) 0.78912(14) 0.84530(13) 0.0277(4) Uani 1 1 d . . . . .
H19 H 0.9650 0.7260 0.8782 0.033 Uiso 1 1 calc R U . . .
C20 C 0.89747(14) 0.78614(13) 0.74268(12) 0.0244(3) Uani 1 1 d . . . . .
H20 H 0.8990 0.7207 0.7060 0.029 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 N1 1.7094(13) . ?
Si1 C13 1.8706(17) . ?
Si1 C14 1.8831(17) . ?
Si1 C15 1.8928(16) . ?
Si1 Li1 2.901(3) . ?
N1 C1 1.4191(18) . ?
N1 Li1 1.989(3) . ?
N1 Li1 2.020(3) 3_776 ?
Li1 N1 2.020(3) 3_776 ?
Li1 Li1 2.414(5) 3_776 ?
Li1 C1 2.487(3) 3_776 ?
Li1 C15 2.705(3) . ?
C1 C6 1.421(2) . ?
C1 C2 1.425(2) . ?
C1 Li1 2.487(3) 3_776 ?
C2 C3 1.389(2) . ?
C2 C7 1.520(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.520(2) . ?
C7 C8 1.524(2) . ?
C7 C9 1.543(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.526(2) . ?
C10 C11 1.534(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.401(2) . ?
C15 C20 1.405(2) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C13 112.83(7) . . ?
N1 Si1 C14 117.67(7) . . ?
C13 Si1 C14 105.74(8) . . ?
N1 Si1 C15 106.57(6) . . ?
C13 Si1 C15 108.54(7) . . ?
C14 Si1 C15 104.96(7) . . ?
N1 Si1 Li1 41.88(7) . . ?
C13 Si1 Li1 128.11(8) . . ?
C14 Si1 Li1 126.00(8) . . ?
C15 Si1 Li1 64.76(7) . . ?
C1 N1 Si1 119.52(10) . . ?
C1 N1 Li1 127.01(13) . . ?
Si1 N1 Li1 103.10(10) . . ?
C1 N1 Li1 90.90(11) . 3_776 ?
Si1 N1 Li1 138.59(11) . 3_776 ?
Li1 N1 Li1 74.05(13) . 3_776 ?
N1 Li1 N1 105.95(13) . 3_776 ?
N1 Li1 Li1 53.58(11) . 3_776 ?
N1 Li1 Li1 52.38(11) 3_776 3_776 ?
N1 Li1 C1 124.52(14) . 3_776 ?
N1 Li1 C1 34.78(6) 3_776 3_776 ?
Li1 Li1 C1 77.26(14) 3_776 3_776 ?
N1 Li1 C15 74.24(10) . . ?
N1 Li1 C15 141.11(14) 3_776 . ?
Li1 Li1 C15 115.32(17) 3_776 . ?
C1 Li1 C15 112.41(11) 3_776 . ?
N1 Li1 Si1 35.02(6) . . ?
N1 Li1 Si1 129.06(13) 3_776 . ?
Li1 Li1 Si1 81.53(13) 3_776 . ?
C1 Li1 Si1 125.57(12) 3_776 . ?
C15 Li1 Si1 39.27(5) . . ?
N1 C1 C6 121.52(13) . . ?
N1 C1 C2 120.41(13) . . ?
C6 C1 C2 118.03(13) . . ?
N1 C1 Li1 54.31(9) . 3_776 ?
C6 C1 Li1 90.69(11) . 3_776 ?
C2 C1 Li1 124.32(12) . 3_776 ?
C3 C2 C1 119.88(14) . . ?
C3 C2 C7 119.65(14) . . ?
C1 C2 C7 120.47(13) . . ?
C4 C3 C2 121.44(15) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.27(14) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.58(14) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.75(14) . . ?
C5 C6 C10 118.48(13) . . ?
C1 C6 C10 121.76(13) . . ?
C2 C7 C8 110.75(14) . . ?
C2 C7 C9 113.69(14) . . ?
C8 C7 C9 109.58(14) . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 112.18(13) . . ?
C6 C10 C11 111.02(14) . . ?
C12 C10 C11 110.40(15) . . ?
C6 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 116.53(14) . . ?
C16 C15 Si1 121.80(12) . . ?
C20 C15 Si1 121.64(12) . . ?
C16 C15 Li1 90.18(11) . . ?
C20 C15 Li1 106.23(12) . . ?
Si1 C15 Li1 75.98(7) . . ?
C17 C16 C15 121.89(15) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 120.00(15) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.62(15) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.23(16) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.73(15) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?

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
C13 Si1 N1 C1 25.10(14) . . . . ?
C14 Si1 N1 C1 -98.48(13) . . . . ?
C15 Si1 N1 C1 144.12(11) . . . . ?
Li1 Si1 N1 C1 147.35(17) . . . . ?
C13 Si1 N1 Li1 -122.25(12) . . . . ?
C14 Si1 N1 Li1 114.17(12) . . . . ?
C15 Si1 N1 Li1 -3.23(12) . . . . ?
C13 Si1 N1 Li1 157.11(15) . . . 3_776 ?
C14 Si1 N1 Li1 33.53(18) . . . 3_776 ?
C15 Si1 N1 Li1 -83.87(16) . . . 3_776 ?
Li1 Si1 N1 Li1 -80.64(18) . . . 3_776 ?
Si1 N1 C1 C6 85.58(16) . . . . ?
Li1 N1 C1 C6 -135.56(16) . . . . ?
Li1 N1 C1 C6 -64.98(15) 3_776 . . . ?
Si1 N1 C1 C2 -96.89(15) . . . . ?
Li1 N1 C1 C2 42.0(2) . . . . ?
Li1 N1 C1 C2 112.55(15) 3_776 . . . ?
Si1 N1 C1 Li1 150.56(14) . . . 3_776 ?
Li1 N1 C1 Li1 -70.59(17) . . . 3_776 ?
N1 C1 C2 C3 -174.95(13) . . . . ?
C6 C1 C2 C3 2.7(2) . . . . ?
Li1 C1 C2 C3 -109.68(16) 3_776 . . . ?
N1 C1 C2 C7 5.2(2) . . . . ?
C6 C1 C2 C7 -177.19(13) . . . . ?
Li1 C1 C2 C7 70.48(19) 3_776 . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
C7 C2 C3 C4 177.93(14) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C4 C5 C6 C1 0.0(2) . . . . ?
C4 C5 C6 C10 -179.05(14) . . . . ?
N1 C1 C6 C5 175.84(13) . . . . ?
C2 C1 C6 C5 -1.7(2) . . . . ?
Li1 C1 C6 C5 128.44(14) 3_776 . . . ?
N1 C1 C6 C10 -5.1(2) . . . . ?
C2 C1 C6 C10 177.31(13) . . . . ?
Li1 C1 C6 C10 -52.50(15) 3_776 . . . ?
C3 C2 C7 C8 93.04(18) . . . . ?
C1 C2 C7 C8 -87.11(17) . . . . ?
C3 C2 C7 C9 -30.8(2) . . . . ?
C1 C2 C7 C9 149.00(15) . . . . ?
C5 C6 C10 C12 -60.5(2) . . . . ?
C1 C6 C10 C12 120.44(17) . . . . ?
C5 C6 C10 C11 63.56(18) . . . . ?
C1 C6 C10 C11 -115.51(16) . . . . ?
N1 Si1 C15 C16 83.69(13) . . . . ?
C13 Si1 C15 C16 -154.53(13) . . . . ?
C14 Si1 C15 C16 -41.83(14) . . . . ?
Li1 Si1 C15 C16 81.31(14) . . . . ?
N1 Si1 C15 C20 -98.25(13) . . . . ?
C13 Si1 C15 C20 23.54(15) . . . . ?
C14 Si1 C15 C20 136.23(13) . . . . ?
Li1 Si1 C15 C20 -100.63(14) . . . . ?
N1 Si1 C15 Li1 2.39(9) . . . . ?
C13 Si1 C15 Li1 124.17(9) . . . . ?
C14 Si1 C15 Li1 -123.14(9) . . . . ?
C20 C15 C16 C17 -0.6(2) . . . . ?
Si1 C15 C16 C17 177.55(12) . . . . ?
Li1 C15 C16 C17 -108.90(16) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C16 C17 C18 C19 0.2(2) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C18 C19 C20 C15 -0.9(2) . . . . ?
C16 C15 C20 C19 1.0(2) . . . . ?
Si1 C15 C20 C19 -177.12(12) . . . . ?
Li1 C15 C20 C19 99.60(16) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_fl181007m1_a
_database_code_depnum_ccdc_archive 'CCDC 2118010'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2022-02-07 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            'C20 H28 Br3 N Si2'
_chemical_formula_weight         578.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   17.261(2)
_cell_length_b                   8.5278(11)
_cell_length_c                   16.840(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.535(5)
_cell_angle_gamma                90
_cell_volume                     2376.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.17

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.488
_exptl_crystal_size_min          0.299
_exptl_absorpt_coefficient_mu    5.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3020
_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            18654
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         27.123
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5127
_reflns_number_gt                5004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker 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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.072(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5127
_refine_ls_number_parameters     236
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.39773(2) 0.42401(4) 0.62668(2) 0.01852(9) Uani 1 1 d . . . . .
Br2 Br 0.59391(2) 0.26627(5) 0.68759(2) 0.01718(9) Uani 1 1 d . . . . .
Br3 Br 0.43192(2) 0.03543(4) 0.57091(2) 0.01632(9) Uani 1 1 d . . . . .
Si1 Si 0.48209(6) 0.27436(11) 0.58381(6) 0.01057(19) Uani 1 1 d . . . . .
Si2 Si 0.51574(6) 0.53591(11) 0.47202(6) 0.0117(2) Uani 1 1 d . . . . .
N1 N 0.49353(17) 0.3380(3) 0.49241(17) 0.0106(6) Uani 1 1 d . . . . .
C1 C 0.4878(2) 0.2219(4) 0.4272(2) 0.0096(7) Uani 1 1 d . . . . .
C2 C 0.4126(2) 0.1936(4) 0.3693(2) 0.0136(7) Uani 1 1 d . . . . .
C3 C 0.4078(2) 0.0796(5) 0.3084(2) 0.0194(8) Uani 1 1 d . . . . .
H3 H 0.357343 0.059954 0.268659 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4750(3) -0.0051(5) 0.3049(2) 0.0225(8) Uani 1 1 d . . . . .
H4 H 0.470519 -0.083142 0.263622 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5492(2) 0.0248(5) 0.3624(2) 0.0190(8) Uani 1 1 d . . . . .
H5 H 0.595383 -0.033237 0.359643 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5572(2) 0.1373(4) 0.4235(2) 0.0128(7) Uani 1 1 d . . . . .
C7 C 0.3357(2) 0.2828(5) 0.3689(2) 0.0166(8) Uani 1 1 d . . . . .
H7 H 0.349015 0.355663 0.417455 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3066(2) 0.3821(5) 0.2899(3) 0.0228(8) Uani 1 1 d . . . . .
H8A H 0.257336 0.438560 0.290439 0.034 Uiso 1 1 calc R U . . .
H8B H 0.348728 0.457517 0.287531 0.034 Uiso 1 1 calc R U . . .
H8C H 0.295218 0.313407 0.241251 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2681(2) 0.1725(5) 0.3773(3) 0.0242(9) Uani 1 1 d . . . . .
H9A H 0.220098 0.234230 0.376782 0.036 Uiso 1 1 calc R U . . .
H9B H 0.254848 0.098404 0.330936 0.036 Uiso 1 1 calc R U . . .
H9C H 0.286377 0.114625 0.429597 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6399(2) 0.1613(4) 0.4869(2) 0.0151(7) Uani 1 1 d . . . . .
H10 H 0.635842 0.253994 0.521914 0.018 Uiso 1 1 calc R U . . .
C11 C 0.6634(2) 0.0189(5) 0.5439(3) 0.0222(8) Uani 1 1 d . . . . .
H11A H 0.620897 -0.002302 0.570531 0.033 Uiso 1 1 calc R U . . .
H11B H 0.670188 -0.072559 0.511294 0.033 Uiso 1 1 calc R U . . .
H11C H 0.714358 0.040409 0.586426 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7063(3) 0.1948(5) 0.4452(3) 0.0253(9) Uani 1 1 d . . . . .
H12A H 0.691113 0.286035 0.408713 0.038 Uiso 1 1 calc R U . . .
H12B H 0.757266 0.216325 0.487672 0.038 Uiso 1 1 calc R U . . .
H12C H 0.713096 0.103357 0.412541 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5543(2) 0.5359(4) 0.3781(2) 0.0186(8) Uani 1 1 d . . . . .
H13A H 0.566931 0.643514 0.365664 0.028 Uiso 1 1 calc R U . . .
H13B H 0.603204 0.471415 0.389102 0.028 Uiso 1 1 calc R U . . .
H13C H 0.512802 0.492666 0.330723 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4242(2) 0.6662(4) 0.4495(2) 0.0161(7) Uani 1 1 d . . . . .
H14A H 0.439370 0.773151 0.438778 0.024 Uiso 1 1 calc R U . . .
H14B H 0.383003 0.626729 0.400763 0.024 Uiso 1 1 calc R U . . .
H14C H 0.402417 0.666638 0.497303 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5948(2) 0.6099(4) 0.5670(2) 0.0119(7) Uani 1 1 d . . . . .
C16 C 0.6762(2) 0.5836(4) 0.5763(2) 0.0180(8) Uani 1 1 d . . . . .
H16 H 0.691879 0.532179 0.533246 0.022 Uiso 1 1 calc R U . . .
C17 C 0.7353(2) 0.6309(5) 0.6471(3) 0.0220(8) Uani 1 1 d . . . . .
H17 H 0.790889 0.613547 0.652290 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7116(3) 0.7044(5) 0.7107(3) 0.0240(9) Uani 1 1 d . . . . .
H18 H 0.751274 0.735352 0.759866 0.029 Uiso 1 1 calc R U . . .
C19 C 0.6313(3) 0.7322(5) 0.7025(3) 0.0237(9) Uani 1 1 d . . . . .
H19 H 0.615667 0.783694 0.745552 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5724(2) 0.6845(5) 0.6306(2) 0.0187(8) Uani 1 1 d . . . . .
H20 H 0.516858 0.703154 0.625214 0.022 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Si1 2.2065(10) . ?
Br2 Si1 2.2056(10) . ?
Br3 Si1 2.2004(10) . ?
Si1 N1 1.696(3) . ?
Si2 N1 1.785(3) . ?
Si2 C14 1.880(4) . ?
Si2 C13 1.882(4) . ?
Si2 C15 1.891(4) . ?
N1 C1 1.461(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.414(5) . ?
C2 C3 1.399(5) . ?
C2 C7 1.528(5) . ?
C3 C4 1.381(6) . ?
C4 C5 1.392(6) . ?
C5 C6 1.385(5) . ?
C6 C10 1.534(5) . ?
C7 C8 1.536(5) . ?
C7 C9 1.536(5) . ?
C10 C11 1.529(5) . ?
C10 C12 1.533(5) . ?
C15 C16 1.386(5) . ?
C15 C20 1.392(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.398(6) . ?
C18 C19 1.374(7) . ?
C19 C20 1.402(6) . ?

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
N1 Si1 Br3 110.55(11) . . ?
N1 Si1 Br2 115.31(11) . . ?
Br3 Si1 Br2 106.28(4) . . ?
N1 Si1 Br1 111.71(11) . . ?
Br3 Si1 Br1 106.86(4) . . ?
Br2 Si1 Br1 105.61(4) . . ?
N1 Si2 C14 112.53(16) . . ?
N1 Si2 C13 107.94(15) . . ?
C14 Si2 C13 107.98(18) . . ?
N1 Si2 C15 107.18(14) . . ?
C14 Si2 C15 109.65(16) . . ?
C13 Si2 C15 111.59(17) . . ?
C1 N1 Si1 117.7(2) . . ?
C1 N1 Si2 117.9(2) . . ?
Si1 N1 Si2 124.34(17) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 N1 119.3(3) . . ?
C6 C1 N1 120.2(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C7 118.2(3) . . ?
C1 C2 C7 123.2(3) . . ?
C4 C3 C2 121.3(4) . . ?
C3 C4 C5 119.5(4) . . ?
C6 C5 C4 121.3(4) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C10 119.1(3) . . ?
C1 C6 C10 122.2(3) . . ?
C2 C7 C8 110.3(3) . . ?
C2 C7 C9 112.1(3) . . ?
C8 C7 C9 110.3(3) . . ?
C11 C10 C12 109.6(3) . . ?
C11 C10 C6 111.1(3) . . ?
C12 C10 C6 112.0(3) . . ?
C16 C15 C20 118.8(3) . . ?
C16 C15 Si2 120.4(3) . . ?
C20 C15 Si2 120.7(3) . . ?
C15 C16 C17 121.5(4) . . ?
C16 C17 C18 118.9(4) . . ?
C19 C18 C17 120.5(4) . . ?
C18 C19 C20 120.0(4) . . ?
C15 C20 C19 120.3(4) . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_fl190817m1_a
_database_code_depnum_ccdc_archive 'CCDC 2118011'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2022-02-07 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            'C42 H60 Br2 N2 Si4'
_chemical_formula_weight         865.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   18.4502(16)
_cell_length_b                   8.4359(7)
_cell_length_c                   27.821(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.700(2)
_cell_angle_gamma                90
_cell_volume                     4321.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.13

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.681
_exptl_crystal_size_mid          0.427
_exptl_crystal_size_min          0.159
_exptl_absorpt_coefficient_mu    2.018
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5155
_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            34664
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         27.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9488
_reflns_number_gt                8399
_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)+(0.0222P)²+9.1407P] 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         9488
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0983
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.227
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.60538(2) 0.57525(4) 0.51942(2) 0.01788(8) Uani 1 1 d . . . . .
Br2 Br 0.89198(2) 0.63938(4) 0.46321(2) 0.01974(8) Uani 1 1 d . . . . .
Si1 Si 0.68804(4) 0.67720(9) 0.47156(3) 0.01196(16) Uani 1 1 d . . . . .
Si2 Si 0.80305(4) 0.69020(9) 0.51328(3) 0.01219(16) Uani 1 1 d . . . . .
Si3 Si 0.66062(4) 0.41807(10) 0.39682(3) 0.01401(16) Uani 1 1 d . . . . .
Si4 Si 0.83949(4) 0.42226(10) 0.58788(3) 0.01270(16) Uani 1 1 d . . . . .
N1 N 0.66547(13) 0.6198(3) 0.41294(8) 0.0123(5) Uani 1 1 d . . . . .
N2 N 0.82651(13) 0.6225(3) 0.57063(8) 0.0124(5) Uani 1 1 d . . . . .
C1 C 0.70023(16) 0.8977(3) 0.48032(11) 0.0161(6) Uani 1 1 d . . . . .
H1A H 0.700896 0.953627 0.449061 0.019 Uiso 1 1 calc R U . . .
H1B H 0.661404 0.943035 0.499078 0.019 Uiso 1 1 calc R U . . .
C2 C 0.77628(16) 0.9067(3) 0.50918(11) 0.0162(6) Uani 1 1 d . . . . .
H2A H 0.772160 0.953479 0.541517 0.019 Uiso 1 1 calc R U . . .
H2B H 0.811492 0.968964 0.491544 0.019 Uiso 1 1 calc R U . . .
C3 C 0.64133(15) 0.7421(3) 0.37843(10) 0.0134(6) Uani 1 1 d . . . . .
C4 C 0.56901(16) 0.7971(4) 0.37654(10) 0.0151(6) Uani 1 1 d . . . . .
C5 C 0.54875(17) 0.9170(4) 0.34389(11) 0.0202(6) Uani 1 1 d . . . . .
H5 H 0.500557 0.957005 0.343066 0.024 Uiso 1 1 calc R U . . .
C6 C 0.59675(18) 0.9797(4) 0.31260(12) 0.0230(7) Uani 1 1 d . . . . .
H6 H 0.581614 1.060436 0.290377 0.028 Uiso 1 1 calc R U . . .
C7 C 0.66707(18) 0.9224(4) 0.31436(11) 0.0199(6) Uani 1 1 d . . . . .
H7 H 0.700104 0.963926 0.292761 0.024 Uiso 1 1 calc R U . . .
C8 C 0.69074(16) 0.8050(4) 0.34707(10) 0.0157(6) Uani 1 1 d . . . . .
C9 C 0.51180(16) 0.7318(4) 0.40786(10) 0.0189(6) Uani 1 1 d . . . . .
H9 H 0.532793 0.637325 0.425434 0.023 Uiso 1 1 calc R U . . .
C10 C 0.44513(18) 0.6769(5) 0.37652(12) 0.0274(8) Uani 1 1 d . . . . .
H10A H 0.418530 0.769651 0.363516 0.041 Uiso 1 1 calc R U . . .
H10B H 0.413403 0.614186 0.396086 0.041 Uiso 1 1 calc R U . . .
H10C H 0.460823 0.611905 0.349912 0.041 Uiso 1 1 calc R U . . .
C11 C 0.49049(19) 0.8529(4) 0.44527(12) 0.0282(8) Uani 1 1 d . . . . .
H11A H 0.533497 0.882525 0.465820 0.042 Uiso 1 1 calc R U . . .
H11B H 0.453963 0.806524 0.465122 0.042 Uiso 1 1 calc R U . . .
H11C H 0.470320 0.947433 0.428860 0.042 Uiso 1 1 calc R U . . .
C12 C 0.77032(16) 0.7552(4) 0.34761(11) 0.0169(6) Uani 1 1 d . . . . .
H12 H 0.777703 0.662554 0.369826 0.020 Uiso 1 1 calc R U . . .
C13 C 0.79089(18) 0.7042(4) 0.29716(11) 0.0223(7) Uani 1 1 d . . . . .
H13A H 0.753471 0.632956 0.282847 0.033 Uiso 1 1 calc R U . . .
H13B H 0.837710 0.648960 0.299770 0.033 Uiso 1 1 calc R U . . .
H13C H 0.794570 0.798085 0.276732 0.033 Uiso 1 1 calc R U . . .
C14 C 0.81975(17) 0.8908(4) 0.36672(11) 0.0213(7) Uani 1 1 d . . . . .
H14A H 0.814319 0.981698 0.344863 0.032 Uiso 1 1 calc R U . . .
H14B H 0.870411 0.855134 0.368666 0.032 Uiso 1 1 calc R U . . .
H14C H 0.806052 0.921986 0.398834 0.032 Uiso 1 1 calc R U . . .
C15 C 0.73109(19) 0.3134(4) 0.43570(12) 0.0237(7) Uani 1 1 d . . . . .
H15A H 0.777918 0.366959 0.433681 0.036 Uiso 1 1 calc R U . . .
H15B H 0.735144 0.203472 0.424775 0.036 Uiso 1 1 calc R U . . .
H15C H 0.717331 0.314492 0.469142 0.036 Uiso 1 1 calc R U . . .
C16 C 0.57055(18) 0.3267(4) 0.40539(12) 0.0260(7) Uani 1 1 d . . . . .
H16A H 0.558922 0.338297 0.439084 0.039 Uiso 1 1 calc R U . . .
H16B H 0.572044 0.213841 0.397110 0.039 Uiso 1 1 calc R U . . .
H16C H 0.533252 0.379706 0.384482 0.039 Uiso 1 1 calc R U . . .
C17 C 0.67878(17) 0.3895(3) 0.33200(10) 0.0175(6) Uani 1 1 d . . . . .
C18 C 0.6251(2) 0.4199(4) 0.29561(12) 0.0293(8) Uani 1 1 d . . . . .
H18 H 0.581097 0.468496 0.303730 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6340(3) 0.3812(5) 0.24799(13) 0.0415(11) Uani 1 1 d . . . . .
H19 H 0.596501 0.403647 0.223942 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6963(3) 0.3115(5) 0.23577(14) 0.0476(13) Uani 1 1 d . . . . .
H20 H 0.701745 0.282887 0.203181 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7518(3) 0.2817(4) 0.27009(16) 0.0436(12) Uani 1 1 d . . . . .
H21 H 0.795773 0.235053 0.261099 0.052 Uiso 1 1 calc R U . . .
C22 C 0.7429(2) 0.3207(4) 0.31861(13) 0.0295(8) Uani 1 1 d . . . . .
H22 H 0.781074 0.299775 0.342350 0.035 Uiso 1 1 calc R U . . .
C23 C 0.83972(15) 0.7440(3) 0.60791(10) 0.0124(5) Uani 1 1 d . . . . .
C24 C 0.91037(15) 0.8063(3) 0.61632(10) 0.0138(6) Uani 1 1 d . . . . .
C25 C 0.92174(16) 0.9238(4) 0.65109(10) 0.0160(6) Uani 1 1 d . . . . .
H25 H 0.968746 0.969039 0.656265 0.019 Uiso 1 1 calc R U . . .
C26 C 0.86635(17) 0.9765(4) 0.67836(10) 0.0176(6) Uani 1 1 d . . . . .
H26 H 0.875308 1.056567 0.702017 0.021 Uiso 1 1 calc R U . . .
C27 C 0.79749(16) 0.9109(4) 0.67067(10) 0.0164(6) Uani 1 1 d . . . . .
H27 H 0.759605 0.945627 0.689704 0.020 Uiso 1 1 calc R U . . .
C28 C 0.78285(15) 0.7951(3) 0.63559(10) 0.0129(6) Uani 1 1 d . . . . .
C29 C 0.97475(15) 0.7546(4) 0.58894(10) 0.0157(6) Uani 1 1 d . . . . .
H29 H 0.959930 0.658932 0.569467 0.019 Uiso 1 1 calc R U . . .
C30 C 0.99612(18) 0.8847(4) 0.55420(12) 0.0236(7) Uani 1 1 d . . . . .
H30A H 0.954489 0.909884 0.531839 0.035 Uiso 1 1 calc R U . . .
H30B H 1.036581 0.847583 0.535993 0.035 Uiso 1 1 calc R U . . .
H30C H 1.010955 0.979768 0.572510 0.035 Uiso 1 1 calc R U . . .
C31 C 1.04039(17) 0.7091(4) 0.62285(12) 0.0243(7) Uani 1 1 d . . . . .
H31A H 1.058803 0.803499 0.640146 0.037 Uiso 1 1 calc R U . . .
H31B H 1.078653 0.664844 0.604000 0.037 Uiso 1 1 calc R U . . .
H31C H 1.025616 0.629837 0.646050 0.037 Uiso 1 1 calc R U . . .
C32 C 0.70536(15) 0.7331(4) 0.62951(10) 0.0156(6) Uani 1 1 d . . . . .
H32 H 0.703092 0.650728 0.603613 0.019 Uiso 1 1 calc R U . . .
C33 C 0.65215(16) 0.8661(4) 0.61435(12) 0.0218(7) Uani 1 1 d . . . . .
H33A H 0.652099 0.945884 0.639965 0.033 Uiso 1 1 calc R U . . .
H33B H 0.603206 0.821993 0.608706 0.033 Uiso 1 1 calc R U . . .
H33C H 0.667103 0.915594 0.584697 0.033 Uiso 1 1 calc R U . . .
C34 C 0.68087(17) 0.6570(4) 0.67592(11) 0.0216(7) Uani 1 1 d . . . . .
H34A H 0.713978 0.570311 0.685698 0.032 Uiso 1 1 calc R U . . .
H34B H 0.631508 0.615270 0.670158 0.032 Uiso 1 1 calc R U . . .
H34C H 0.681509 0.736869 0.701528 0.032 Uiso 1 1 calc R U . . .
C35 C 0.88214(16) 0.3082(4) 0.53980(11) 0.0188(6) Uani 1 1 d . . . . .
H35A H 0.850203 0.310342 0.510262 0.028 Uiso 1 1 calc R U . . .
H35B H 0.889640 0.198155 0.550297 0.028 Uiso 1 1 calc R U . . .
H35C H 0.929021 0.355968 0.533550 0.028 Uiso 1 1 calc R U . . .
C36 C 0.75164(16) 0.3232(4) 0.59839(11) 0.0183(6) Uani 1 1 d . . . . .
H36A H 0.729001 0.375828 0.625025 0.027 Uiso 1 1 calc R U . . .
H36B H 0.760506 0.211584 0.606527 0.027 Uiso 1 1 calc R U . . .
H36C H 0.719222 0.330222 0.569147 0.027 Uiso 1 1 calc R U . . .
C37 C 0.89913(15) 0.4090(3) 0.64496(10) 0.0143(6) Uani 1 1 d . . . . .
C38 C 0.96342(16) 0.3204(4) 0.64559(11) 0.0182(6) Uani 1 1 d . . . . .
H38 H 0.979261 0.279355 0.616244 0.022 Uiso 1 1 calc R U . . .
C39 C 1.00428(17) 0.2915(4) 0.68822(12) 0.0221(7) Uani 1 1 d . . . . .
H39 H 1.047141 0.229212 0.687739 0.026 Uiso 1 1 calc R U . . .
C40 C 0.98371(18) 0.3516(4) 0.73124(12) 0.0239(7) Uani 1 1 d . . . . .
H40 H 1.011839 0.330661 0.760358 0.029 Uiso 1 1 calc R U . . .
C41 C 0.92113(18) 0.4433(4) 0.73148(11) 0.0235(7) Uani 1 1 d . . . . .
H41 H 0.906762 0.487283 0.760836 0.028 Uiso 1 1 calc R U . . .
C42 C 0.87962(17) 0.4709(4) 0.68891(11) 0.0193(6) Uani 1 1 d . . . . .
H42 H 0.836858 0.533321 0.689658 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Si1 2.2585(8) . ?
Br2 Si2 2.2610(8) . ?
Si1 N1 1.726(2) . ?
Si1 C1 1.888(3) . ?
Si1 Si2 2.3547(11) . ?
Si2 N2 1.723(2) . ?
Si2 C2 1.893(3) . ?
Si3 N1 1.760(3) . ?
Si3 C15 1.860(3) . ?
Si3 C16 1.861(3) . ?
Si3 C17 1.871(3) . ?
Si4 N2 1.768(3) . ?
Si4 C35 1.863(3) . ?
Si4 C36 1.863(3) . ?
Si4 C37 1.876(3) . ?
N1 C3 1.460(4) . ?
N2 C23 1.468(4) . ?
C1 C2 1.573(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.406(4) . ?
C3 C4 1.410(4) . ?
C4 C5 1.395(4) . ?
C4 C9 1.515(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(4) . ?
C7 H7 0.9500 . ?
C8 C12 1.526(4) . ?
C9 C11 1.528(5) . ?
C9 C10 1.533(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.536(4) . ?
C12 C13 1.539(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.391(5) . ?
C17 C18 1.393(5) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.353(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.408(4) . ?
C23 C24 1.411(4) . ?
C24 C25 1.391(4) . ?
C24 C29 1.516(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(4) . ?
C27 H27 0.9500 . ?
C28 C32 1.521(4) . ?
C29 C30 1.531(4) . ?
C29 C31 1.535(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.532(4) . ?
C32 C34 1.536(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.398(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.385(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 114.70(13) . . ?
N1 Si1 Br1 108.62(9) . . ?
C1 Si1 Br1 112.25(10) . . ?
N1 Si1 Si2 129.31(9) . . ?
C1 Si1 Si2 78.13(10) . . ?
Br1 Si1 Si2 110.39(4) . . ?
N2 Si2 C2 115.13(13) . . ?
N2 Si2 Br2 111.02(9) . . ?
C2 Si2 Br2 110.04(10) . . ?
N2 Si2 Si1 127.26(9) . . ?
C2 Si2 Si1 77.99(9) . . ?
Br2 Si2 Si1 110.74(4) . . ?
N1 Si3 C15 106.78(13) . . ?
N1 Si3 C16 113.51(14) . . ?
C15 Si3 C16 108.97(16) . . ?
N1 Si3 C17 111.15(12) . . ?
C15 Si3 C17 109.72(15) . . ?
C16 Si3 C17 106.68(15) . . ?
N2 Si4 C35 110.78(13) . . ?
N2 Si4 C36 111.53(13) . . ?
C35 Si4 C36 107.04(14) . . ?
N2 Si4 C37 110.38(12) . . ?
C35 Si4 C37 108.98(14) . . ?
C36 Si4 C37 108.01(13) . . ?
C3 N1 Si1 117.88(19) . . ?
C3 N1 Si3 120.51(19) . . ?
Si1 N1 Si3 121.13(14) . . ?
C23 N2 Si2 116.29(19) . . ?
C23 N2 Si4 117.53(18) . . ?
Si2 N2 Si4 126.13(14) . . ?
C2 C1 Si1 102.02(19) . . ?
C2 C1 H1A 111.4 . . ?
Si1 C1 H1A 111.4 . . ?
C2 C1 H1B 111.4 . . ?
Si1 C1 H1B 111.4 . . ?
H1A C1 H1B 109.2 . . ?
C1 C2 Si2 101.84(19) . . ?
C1 C2 H2A 111.4 . . ?
Si2 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
Si2 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
C8 C3 C4 120.2(3) . . ?
C8 C3 N1 119.5(3) . . ?
C4 C3 N1 120.3(2) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C9 118.1(3) . . ?
C3 C4 C9 123.5(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 119.0(3) . . ?
C7 C8 C12 117.5(3) . . ?
C3 C8 C12 123.5(3) . . ?
C4 C9 C11 111.6(3) . . ?
C4 C9 C10 110.2(2) . . ?
C11 C9 C10 110.9(3) . . ?
C4 C9 H9 108.0 . . ?
C11 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 110.3(3) . . ?
C8 C12 C13 111.2(3) . . ?
C14 C12 C13 110.4(2) . . ?
C8 C12 H12 108.3 . . ?
C14 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 117.3(3) . . ?
C22 C17 Si3 121.4(3) . . ?
C18 C17 Si3 120.9(3) . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 120.5(4) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C28 C23 C24 120.6(3) . . ?
C28 C23 N2 120.3(2) . . ?
C24 C23 N2 119.1(2) . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 C29 117.8(3) . . ?
C23 C24 C29 123.7(3) . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 119.2(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 121.4(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 118.6(3) . . ?
C27 C28 C32 117.2(2) . . ?
C23 C28 C32 124.2(3) . . ?
C24 C29 C30 110.7(3) . . ?
C24 C29 C31 112.1(2) . . ?
C30 C29 C31 110.0(3) . . ?
C24 C29 H29 108.0 . . ?
C30 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C33 111.1(3) . . ?
C28 C32 C34 112.1(2) . . ?
C33 C32 C34 108.6(2) . . ?
C28 C32 H32 108.3 . . ?
C33 C32 H32 108.3 . . ?
C34 C32 H32 108.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 117.0(3) . . ?
C42 C37 Si4 123.2(2) . . ?
C38 C37 Si4 119.5(2) . . ?
C39 C38 C37 121.2(3) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 119.0(3) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 121.7(3) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Si1 N1 C3 -14.1(2) . . . . ?
Br1 Si1 N1 C3 112.37(19) . . . . ?
Si2 Si1 N1 C3 -108.95(19) . . . . ?
C1 Si1 N1 Si3 173.71(15) . . . . ?
Br1 Si1 N1 Si3 -59.79(16) . . . . ?
Si2 Si1 N1 Si3 78.89(17) . . . . ?
C15 Si3 N1 C3 154.4(2) . . . . ?
C16 Si3 N1 C3 -85.5(2) . . . . ?
C17 Si3 N1 C3 34.8(2) . . . . ?
C15 Si3 N1 Si1 -33.6(2) . . . . ?
C16 Si3 N1 Si1 86.49(19) . . . . ?
C17 Si3 N1 Si1 -153.26(16) . . . . ?
C2 Si2 N2 C23 -13.7(2) . . . . ?
Br2 Si2 N2 C23 112.11(18) . . . . ?
Si1 Si2 N2 C23 -107.63(19) . . . . ?
C2 Si2 N2 Si4 168.96(15) . . . . ?
Br2 Si2 N2 Si4 -65.19(17) . . . . ?
Si1 Si2 N2 Si4 75.07(18) . . . . ?
C35 Si4 N2 C23 -141.2(2) . . . . ?
C36 Si4 N2 C23 99.7(2) . . . . ?
C37 Si4 N2 C23 -20.4(2) . . . . ?
C35 Si4 N2 Si2 36.1(2) . . . . ?
C36 Si4 N2 Si2 -83.01(19) . . . . ?
C37 Si4 N2 Si2 156.91(16) . . . . ?
N1 Si1 C1 C2 -129.20(18) . . . . ?
Br1 Si1 C1 C2 106.20(17) . . . . ?
Si2 Si1 C1 C2 -1.18(16) . . . . ?
Si1 C1 C2 Si2 1.5(2) . . . . ?
N2 Si2 C2 C1 -126.90(18) . . . . ?
Br2 Si2 C2 C1 106.75(17) . . . . ?
Si1 Si2 C2 C1 -1.18(16) . . . . ?
Si1 N1 C3 C8 99.3(3) . . . . ?
Si3 N1 C3 C8 -88.5(3) . . . . ?
Si1 N1 C3 C4 -80.7(3) . . . . ?
Si3 N1 C3 C4 91.5(3) . . . . ?
C8 C3 C4 C5 -1.6(4) . . . . ?
N1 C3 C4 C5 178.4(3) . . . . ?
C8 C3 C4 C9 177.9(3) . . . . ?
N1 C3 C4 C9 -2.1(4) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C9 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 C7 -0.8(5) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C3 1.0(5) . . . . ?
C6 C7 C8 C12 -177.3(3) . . . . ?
C4 C3 C8 C7 0.2(4) . . . . ?
N1 C3 C8 C7 -179.8(3) . . . . ?
C4 C3 C8 C12 178.4(3) . . . . ?
N1 C3 C8 C12 -1.5(4) . . . . ?
C5 C4 C9 C11 -69.7(4) . . . . ?
C3 C4 C9 C11 110.8(3) . . . . ?
C5 C4 C9 C10 54.1(4) . . . . ?
C3 C4 C9 C10 -125.4(3) . . . . ?
C7 C8 C12 C14 68.2(3) . . . . ?
C3 C8 C12 C14 -110.1(3) . . . . ?
C7 C8 C12 C13 -54.7(4) . . . . ?
C3 C8 C12 C13 127.1(3) . . . . ?
N1 Si3 C17 C22 108.6(3) . . . . ?
C15 Si3 C17 C22 -9.3(3) . . . . ?
C16 Si3 C17 C22 -127.2(3) . . . . ?
N1 Si3 C17 C18 -78.8(3) . . . . ?
C15 Si3 C17 C18 163.4(3) . . . . ?
C16 Si3 C17 C18 45.4(3) . . . . ?
C22 C17 C18 C19 1.1(5) . . . . ?
Si3 C17 C18 C19 -171.8(3) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C19 C20 C21 C22 1.5(6) . . . . ?
C18 C17 C22 C21 -1.0(5) . . . . ?
Si3 C17 C22 C21 171.9(3) . . . . ?
C20 C21 C22 C17 -0.2(5) . . . . ?
Si2 N2 C23 C28 92.2(3) . . . . ?
Si4 N2 C23 C28 -90.2(3) . . . . ?
Si2 N2 C23 C24 -89.2(3) . . . . ?
Si4 N2 C23 C24 88.4(3) . . . . ?
C28 C23 C24 C25 -2.7(4) . . . . ?
N2 C23 C24 C25 178.7(3) . . . . ?
C28 C23 C24 C29 178.4(3) . . . . ?
N2 C23 C24 C29 -0.2(4) . . . . ?
C23 C24 C25 C26 2.1(4) . . . . ?
C29 C24 C25 C26 -179.0(3) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C26 C27 C28 C23 0.5(4) . . . . ?
C26 C27 C28 C32 -179.0(3) . . . . ?
C24 C23 C28 C27 1.4(4) . . . . ?
N2 C23 C28 C27 -180.0(3) . . . . ?
C24 C23 C28 C32 -179.2(3) . . . . ?
N2 C23 C28 C32 -0.6(4) . . . . ?
C25 C24 C29 C30 -71.0(3) . . . . ?
C23 C24 C29 C30 107.9(3) . . . . ?
C25 C24 C29 C31 52.2(4) . . . . ?
C23 C24 C29 C31 -128.9(3) . . . . ?
C27 C28 C32 C33 61.7(3) . . . . ?
C23 C28 C32 C33 -117.6(3) . . . . ?
C27 C28 C32 C34 -60.0(4) . . . . ?
C23 C28 C32 C34 120.6(3) . . . . ?
N2 Si4 C37 C42 63.6(3) . . . . ?
C35 Si4 C37 C42 -174.5(3) . . . . ?
C36 Si4 C37 C42 -58.5(3) . . . . ?
N2 Si4 C37 C38 -122.8(2) . . . . ?
C35 Si4 C37 C38 -0.9(3) . . . . ?
C36 Si4 C37 C38 115.1(2) . . . . ?
C42 C37 C38 C39 2.0(4) . . . . ?
Si4 C37 C38 C39 -172.0(2) . . . . ?
C37 C38 C39 C40 -1.2(5) . . . . ?
C38 C39 C40 C41 -0.4(5) . . . . ?
C39 C40 C41 C42 1.2(5) . . . . ?
C40 C41 C42 C37 -0.3(5) . . . . ?
C38 C37 C42 C41 -1.2(5) . . . . ?
Si4 C37 C42 C41 172.5(3) . . . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_fl180818t1_a
_database_code_depnum_ccdc_archive 'CCDC 2118009'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2022-02-07 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            'C141 H192 Br2 N6 Si12'
_chemical_formula_weight         2467.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.7757(5)
_cell_length_b                   13.7788(5)
_cell_length_c                   21.0655(8)
_cell_angle_alpha                104.3480(10)
_cell_angle_beta                 103.6750(10)
_cell_angle_gamma                100.7350(10)
_cell_volume                     3370.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.13

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1318
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.759
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6264
_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            43534
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         27.153
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14872
_reflns_number_gt                13265
_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)+(0.0475P)²+5.1497P] 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         14872
_refine_ls_number_parameters     746
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.11429(2) 0.13552(2) 0.56907(2) 0.02082(7) Uani 1 1 d . . . . .
Si1 Si 0.26040(5) 0.25403(4) 0.65042(3) 0.01278(12) Uani 1 1 d . . . . .
Si2 Si 0.20566(5) 0.36813(4) 0.73667(3) 0.01352(12) Uani 1 1 d . . . . .
Si3 Si 0.34532(5) 0.23560(5) 0.75701(3) 0.01472(12) Uani 1 1 d . . . . .
Si4 Si 0.49798(5) 0.32281(5) 0.67451(3) 0.01414(12) Uani 1 1 d . . . . .
Si5 Si -0.02836(5) 0.32287(5) 0.75507(3) 0.01610(13) Uani 1 1 d . . . . .
Si6 Si 0.32108(5) 0.07870(5) 0.83779(3) 0.01960(13) Uani 1 1 d . . . . .
N1 N 0.36405(15) 0.29267(14) 0.61453(9) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.07706(15) 0.39506(14) 0.73150(9) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.38997(15) 0.14149(14) 0.79015(10) 0.0158(4) Uani 1 1 d . . . . .
C1 C 0.45088(18) 0.34928(17) 0.75465(11) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.4305(2) 0.44524(19) 0.76910(12) 0.0227(5) Uani 1 1 d . . . . .
H2 H 0.480575 0.498298 0.761490 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3377(2) 0.47728(19) 0.79576(13) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.331754 0.547923 0.793893 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3411(2) 0.4633(2) 0.86542(13) 0.0264(5) Uani 1 1 d . . . . .
H4 H 0.376528 0.518587 0.906868 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2916(2) 0.3693(2) 0.86509(13) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.288581 0.354415 0.906415 0.032 Uiso 1 1 calc R U . . .
C6 C 0.24050(18) 0.28715(17) 0.79622(11) 0.0160(4) Uani 1 1 d . . . . .
H6 H 0.175269 0.232247 0.794140 0.019 Uiso 1 1 calc R U . . .
C7 C 0.59332(19) 0.43707(18) 0.66768(13) 0.0216(5) Uani 1 1 d . . . . .
H7A H 0.666631 0.452299 0.701189 0.032 Uiso 1 1 calc R U . . .
H7B H 0.601135 0.421824 0.621311 0.032 Uiso 1 1 calc R U . . .
H7C H 0.562387 0.497264 0.676940 0.032 Uiso 1 1 calc R U . . .
C8 C 0.56617(19) 0.21454(18) 0.66136(12) 0.0197(5) Uani 1 1 d . . . . .
H8A H 0.639549 0.235124 0.695659 0.030 Uiso 1 1 calc R U . . .
H8B H 0.519750 0.153247 0.666219 0.030 Uiso 1 1 calc R U . . .
H8C H 0.575168 0.198166 0.615278 0.030 Uiso 1 1 calc R U . . .
C9 C 0.34146(17) 0.31016(17) 0.54848(11) 0.0152(4) Uani 1 1 d . . . . .
C10 C 0.33347(19) 0.23029(18) 0.48984(12) 0.0190(4) Uani 1 1 d . . . . .
C11 C 0.3054(2) 0.2464(2) 0.42600(12) 0.0241(5) Uani 1 1 d . . . . .
H11 H 0.300241 0.192582 0.386274 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2848(2) 0.3390(2) 0.41898(13) 0.0260(5) Uani 1 1 d . . . . .
H12 H 0.262143 0.347412 0.374796 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2978(2) 0.4189(2) 0.47718(13) 0.0226(5) Uani 1 1 d . . . . .
H13 H 0.285614 0.483074 0.472601 0.027 Uiso 1 1 calc R U . . .
C14 C 0.32820(18) 0.40746(17) 0.54250(12) 0.0169(4) Uani 1 1 d . . . . .
C15 C 0.3648(2) 0.13041(18) 0.49413(12) 0.0222(5) Uani 1 1 d . . . . .
H15 H 0.374352 0.127682 0.542103 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2767(3) 0.0324(2) 0.44527(14) 0.0335(6) Uani 1 1 d . . . . .
H16A H 0.301680 -0.028986 0.450465 0.050 Uiso 1 1 calc R U . . .
H16B H 0.206010 0.030018 0.456229 0.050 Uiso 1 1 calc R U . . .
H16C H 0.265918 0.033586 0.397858 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4772(2) 0.1338(2) 0.47955(15) 0.0324(6) Uani 1 1 d . . . . .
H17A H 0.498511 0.069799 0.482139 0.049 Uiso 1 1 calc R U . . .
H17B H 0.470705 0.140142 0.433555 0.049 Uiso 1 1 calc R U . . .
H17C H 0.534208 0.193520 0.513645 0.049 Uiso 1 1 calc R U . . .
C18 C 0.35139(19) 0.50180(17) 0.60401(12) 0.0182(4) Uani 1 1 d . . . . .
H18 H 0.383693 0.483122 0.646032 0.022 Uiso 1 1 calc R U . . .
C19 C 0.4380(2) 0.59267(19) 0.60136(15) 0.0270(5) Uani 1 1 d . . . . .
H19A H 0.451648 0.652695 0.641543 0.041 Uiso 1 1 calc R U . . .
H19B H 0.507762 0.572806 0.601367 0.041 Uiso 1 1 calc R U . . .
H19C H 0.410002 0.610689 0.559478 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2463(2) 0.5352(2) 0.61132(14) 0.0251(5) Uani 1 1 d . . . . .
H20A H 0.266159 0.596276 0.651738 0.038 Uiso 1 1 calc R U . . .
H20B H 0.211661 0.552413 0.570242 0.038 Uiso 1 1 calc R U . . .
H20C H 0.193703 0.478441 0.616670 0.038 Uiso 1 1 calc R U . . .
C21 C 0.04895(18) 0.47396(17) 0.70022(12) 0.0165(4) Uani 1 1 d . . . . .
C22 C -0.01289(18) 0.44574(18) 0.63022(12) 0.0181(4) Uani 1 1 d . . . . .
C23 C -0.0406(2) 0.52363(19) 0.60311(13) 0.0222(5) Uani 1 1 d . . . . .
H23 H -0.081898 0.505248 0.556092 0.027 Uiso 1 1 calc R U . . .
C24 C -0.0098(2) 0.6263(2) 0.64246(14) 0.0259(5) Uani 1 1 d . . . . .
H24 H -0.029986 0.677766 0.622839 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0510(2) 0.65355(19) 0.71086(13) 0.0241(5) Uani 1 1 d . . . . .
H25 H 0.072996 0.724352 0.737963 0.029 Uiso 1 1 calc R U . . .
C26 C 0.08058(19) 0.57897(18) 0.74087(12) 0.0194(4) Uani 1 1 d . . . . .
C27 C -0.0526(2) 0.33493(18) 0.58219(12) 0.0207(5) Uani 1 1 d . . . . .
H27 H -0.020005 0.289473 0.607185 0.025 Uiso 1 1 calc R U . . .
C28 C -0.0163(2) 0.3234(2) 0.51692(12) 0.0261(5) Uani 1 1 d . . . . .
H28A H -0.043848 0.250964 0.487845 0.039 Uiso 1 1 calc R U . . .
H28B H -0.047145 0.367804 0.491796 0.039 Uiso 1 1 calc R U . . .
H28C H 0.065335 0.344241 0.529404 0.039 Uiso 1 1 calc R U . . .
C29 C -0.1804(2) 0.2958(2) 0.56074(14) 0.0297(6) Uani 1 1 d . . . . .
H29A H -0.203753 0.224447 0.529902 0.045 Uiso 1 1 calc R U . . .
H29B H -0.204942 0.297629 0.601622 0.045 Uiso 1 1 calc R U . . .
H29C H -0.213981 0.340415 0.537028 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1434(2) 0.61633(18) 0.81735(13) 0.0230(5) Uani 1 1 d . . . . .
H30 H 0.167133 0.557438 0.831042 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2471(3) 0.7068(2) 0.83500(16) 0.0391(7) Uani 1 1 d . . . . .
H31A H 0.285178 0.728699 0.884377 0.059 Uiso 1 1 calc R U . . .
H31B H 0.297826 0.684197 0.809614 0.059 Uiso 1 1 calc R U . . .
H31C H 0.224168 0.765097 0.822239 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0694(3) 0.6557(2) 0.85989(14) 0.0341(6) Uani 1 1 d . . . . .
H32A H 0.111429 0.679252 0.908736 0.051 Uiso 1 1 calc R U . . .
H32B H 0.046118 0.713646 0.846819 0.051 Uiso 1 1 calc R U . . .
H32C H 0.003387 0.599493 0.851381 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0835(2) 0.18698(19) 0.69683(13) 0.0258(5) Uani 1 1 d . . . . .
H33A H -0.141716 0.149431 0.711495 0.039 Uiso 1 1 calc R U . . .
H33B H -0.115088 0.187452 0.649773 0.039 Uiso 1 1 calc R U . . .
H33C H -0.022797 0.152564 0.698573 0.039 Uiso 1 1 calc R U . . .
C34 C -0.14128(19) 0.3911(2) 0.75297(13) 0.0234(5) Uani 1 1 d . . . . .
H34A H -0.201375 0.352815 0.765869 0.035 Uiso 1 1 calc R U . . .
H34B H -0.111260 0.461349 0.785378 0.035 Uiso 1 1 calc R U . . .
H34C H -0.170667 0.395076 0.706561 0.035 Uiso 1 1 calc R U . . .
C35 C 0.01707(18) 0.31457(18) 0.84478(12) 0.0180(4) Uani 1 1 d . . . . .
C36 C 0.0464(2) 0.40212(19) 0.90240(13) 0.0234(5) Uani 1 1 d . . . . .
H36 H 0.050843 0.468586 0.896181 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0690(2) 0.3941(2) 0.96841(13) 0.0280(5) Uani 1 1 d . . . . .
H37 H 0.088191 0.454549 1.006729 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0635(2) 0.2974(2) 0.97833(13) 0.0280(5) Uani 1 1 d . . . . .
H38 H 0.078840 0.291664 1.023433 0.034 Uiso 1 1 calc R U . . .
C39 C 0.0355(2) 0.2097(2) 0.92237(13) 0.0264(5) Uani 1 1 d . . . . .
H39 H 0.031890 0.143549 0.928984 0.032 Uiso 1 1 calc R U . . .
C40 C 0.0128(2) 0.21838(19) 0.85643(13) 0.0216(5) Uani 1 1 d . . . . .
H40 H -0.006088 0.157614 0.818380 0.026 Uiso 1 1 calc R U . . .
C41 C 0.49023(19) 0.11144(17) 0.78156(12) 0.0181(4) Uani 1 1 d . . . . .
C42 C 0.4801(2) 0.01760(18) 0.73137(12) 0.0199(5) Uani 1 1 d . . . . .
C43 C 0.5773(2) -0.0111(2) 0.72554(14) 0.0249(5) Uani 1 1 d . . . . .
H43 H 0.571947 -0.073474 0.691688 0.030 Uiso 1 1 calc R U . . .
C44 C 0.6812(2) 0.0489(2) 0.76776(14) 0.0278(5) Uani 1 1 d . . . . .
H44 H 0.746314 0.028226 0.762502 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6902(2) 0.1391(2) 0.81765(14) 0.0258(5) Uani 1 1 d . . . . .
H45 H 0.761843 0.179720 0.846878 0.031 Uiso 1 1 calc R U . . .
C46 C 0.59547(19) 0.17176(18) 0.82593(12) 0.0205(5) Uani 1 1 d . . . . .
C47 C 0.3667(2) -0.05179(17) 0.68554(13) 0.0220(5) Uani 1 1 d . . . . .
H47 H 0.311862 -0.040263 0.711700 0.026 Uiso 1 1 calc R U . . .
C48 C 0.3611(3) -0.1681(2) 0.66677(16) 0.0337(6) Uani 1 1 d . . . . .
H48A H 0.286006 -0.208065 0.637303 0.051 Uiso 1 1 calc R U . . .
H48B H 0.415661 -0.182152 0.642293 0.051 Uiso 1 1 calc R U . . .
H48C H 0.377962 -0.188385 0.708733 0.051 Uiso 1 1 calc R U . . .
C49 C 0.3279(2) -0.02304(19) 0.61999(13) 0.0240(5) Uani 1 1 d . . . . .
H49A H 0.254723 -0.069485 0.592000 0.036 Uiso 1 1 calc R U . . .
H49B H 0.322210 0.048803 0.631890 0.036 Uiso 1 1 calc R U . . .
H49C H 0.381807 -0.029986 0.594003 0.036 Uiso 1 1 calc R U . . .
C50 C 0.6107(2) 0.2683(2) 0.88468(13) 0.0252(5) Uani 1 1 d . . . . .
H50 H 0.537659 0.286631 0.879327 0.030 Uiso 1 1 calc R U . . .
C51 C 0.6975(2) 0.3612(2) 0.88519(16) 0.0350(6) Uani 1 1 d . . . . .
H51A H 0.704325 0.421276 0.923824 0.052 Uiso 1 1 calc R U . . .
H51B H 0.769767 0.344616 0.889964 0.052 Uiso 1 1 calc R U . . .
H51C H 0.674274 0.377511 0.842107 0.052 Uiso 1 1 calc R U . . .
C52 C 0.6443(3) 0.2464(3) 0.95390(14) 0.0374(7) Uani 1 1 d . . . . .
H52A H 0.653884 0.309074 0.991321 0.056 Uiso 1 1 calc R U . . .
H52B H 0.585781 0.190134 0.954960 0.056 Uiso 1 1 calc R U . . .
H52C H 0.714589 0.225916 0.959452 0.056 Uiso 1 1 calc R U . . .
C53 C 0.3919(2) -0.0219(2) 0.85840(14) 0.0282(5) Uani 1 1 d . . . . .
H53A H 0.353941 -0.057268 0.884961 0.042 Uiso 1 1 calc R U . . .
H53B H 0.388772 -0.072605 0.815693 0.042 Uiso 1 1 calc R U . . .
H53C H 0.469926 0.011498 0.885344 0.042 Uiso 1 1 calc R U . . .
C54 C 0.3257(2) 0.1664(2) 0.92222(13) 0.0299(6) Uani 1 1 d . . . . .
H54A H 0.285857 0.126363 0.945815 0.045 Uiso 1 1 calc R U . . .
H54B H 0.403465 0.197385 0.950411 0.045 Uiso 1 1 calc R U . . .
H54C H 0.290032 0.221392 0.914743 0.045 Uiso 1 1 calc R U . . .
C55 C 0.1709(2) 0.01436(18) 0.78781(13) 0.0215(5) Uani 1 1 d . . . . .
C56 C 0.1244(2) 0.00228(19) 0.71842(13) 0.0248(5) Uani 1 1 d . . . . .
H56 H 0.169460 0.031476 0.694370 0.030 Uiso 1 1 calc R U . . .
C57 C 0.0142(2) -0.0513(2) 0.68376(14) 0.0292(5) Uani 1 1 d . . . . .
H57 H -0.015615 -0.058436 0.636539 0.035 Uiso 1 1 calc R U . . .
C58 C -0.0523(2) -0.0942(2) 0.71812(15) 0.0320(6) Uani 1 1 d . . . . .
H58 H -0.127474 -0.132278 0.694294 0.038 Uiso 1 1 calc R U . . .
C59 C -0.0093(2) -0.0817(2) 0.78720(15) 0.0306(6) Uani 1 1 d . . . . .
H59 H -0.055510 -0.109602 0.811145 0.037 Uiso 1 1 calc R U . . .
C60 C 0.1010(2) -0.02874(19) 0.82150(14) 0.0252(5) Uani 1 1 d . . . . .
H60 H 0.129880 -0.021409 0.868820 0.030 Uiso 1 1 calc R U . . .
C61 C 0.6247(3) 0.6193(3) 0.92440(17) 0.0445(7) Uani 1 1 d . . . . .
H61A H 0.669690 0.569716 0.929324 0.067 Uiso 1 1 calc R U . . .
H61B H 0.641413 0.672031 0.968834 0.067 Uiso 1 1 calc R U . . .
H61C H 0.545359 0.582607 0.908553 0.067 Uiso 1 1 calc R U . . .
C62 C 0.6520(3) 0.6710(2) 0.87275(15) 0.0369(7) Uani 1 1 d . . . . .
C63 C 0.5991(3) 0.7439(3) 0.85724(17) 0.0445(7) Uani 1 1 d . . . . .
H63 H 0.548252 0.764584 0.880875 0.053 Uiso 1 1 calc R U . . .
C64 C 0.6196(3) 0.7876(3) 0.8070(2) 0.0549(10) Uani 1 1 d . . . . .
H64 H 0.580447 0.836148 0.795632 0.066 Uiso 1 1 calc R U . . .
C65 C 0.6948(3) 0.7618(3) 0.77398(18) 0.0541(10) Uani 1 1 d . . . . .
H65 H 0.708458 0.793015 0.740220 0.065 Uiso 1 1 calc R U . . .
C66 C 0.7512(3) 0.6907(3) 0.78947(16) 0.0463(8) Uani 1 1 d . . . . .
H66 H 0.804155 0.672644 0.766883 0.056 Uiso 1 1 calc R U . . .
C67 C 0.7290(3) 0.6455(2) 0.83906(16) 0.0412(7) Uani 1 1 d . . . . .
H67 H 0.767454 0.596291 0.849946 0.049 Uiso 1 1 calc R U . . .
C71A C 0.7975(9) 0.0321(10) -0.0228(6) 0.098(4) Uani 0.5 1 d . U P A -1
H71A H 0.743671 -0.030971 -0.025919 0.148 Uiso 0.5 1 calc R U P A -1
H71B H 0.778339 0.048103 -0.066231 0.148 Uiso 0.5 1 calc R U P A -1
H71C H 0.795271 0.090059 0.014432 0.148 Uiso 0.5 1 calc R U P A -1
C70A C 1.1044(8) 0.0744(10) 0.0553(6) 0.051(3) Uani 0.5 1 d G U P A -1
H70A H 1.164710 0.124315 0.090922 0.062 Uiso 0.5 1 calc R U P A -1
C69A C 0.9977(8) 0.0892(10) 0.0434(5) 0.0370(18) Uani 0.5 1 d G U P A -1
H69A H 0.984999 0.149279 0.070785 0.044 Uiso 0.5 1 calc R U P A -1
C68A C 0.9095(8) 0.0161(11) -0.0087(6) 0.064(3) Uani 0.5 1 d G U P A -1
C68B C 0.9281(9) -0.0718(10) -0.0488(6) 0.085(4) Uani 0.5 1 d G U P A -1
H68B H 0.867823 -0.121709 -0.084437 0.103 Uiso 0.5 1 calc R U P A -1
C69B C 1.0348(10) -0.0866(10) -0.0369(6) 0.093(5) Uani 0.5 1 d G U P A -1
H69B H 1.047533 -0.146675 -0.064300 0.111 Uiso 0.5 1 calc R U P A -1
C70B C 1.1230(9) -0.0135(10) 0.0152(6) 0.070(4) Uani 0.5 1 d G U P A -1
H70B H 1.195977 -0.023664 0.023379 0.084 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Si1 2.2478(6) . ?
Si1 N1 1.7374(19) . ?
Si1 Si3 2.3486(8) . ?
Si1 Si2 2.4201(8) . ?
Si2 N2 1.7354(19) . ?
Si2 C6 1.906(2) . ?
Si2 C3 1.947(3) . ?
Si2 Si3 2.8181(8) . ?
Si3 N3 1.7408(19) . ?
Si3 C1 1.886(2) . ?
Si3 C6 1.889(2) . ?
Si4 N1 1.7747(19) . ?
Si4 C8 1.859(2) . ?
Si4 C7 1.861(2) . ?
Si4 C1 1.898(2) . ?
Si5 N2 1.7639(19) . ?
Si5 C34 1.861(2) . ?
Si5 C33 1.862(3) . ?
Si5 C35 1.880(2) . ?
Si6 N3 1.7591(19) . ?
Si6 C54 1.867(3) . ?
Si6 C53 1.873(3) . ?
Si6 C55 1.878(3) . ?
N1 C9 1.442(3) . ?
N2 C21 1.461(3) . ?
N3 C41 1.454(3) . ?
C1 C2 1.370(3) . ?
C2 C3 1.517(3) . ?
C3 C4 1.519(3) . ?
C4 C5 1.329(4) . ?
C5 C6 1.508(3) . ?
C9 C10 1.404(3) . ?
C9 C14 1.414(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.521(3) . ?
C11 C12 1.385(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.395(3) . ?
C14 C18 1.515(3) . ?
C15 C16 1.532(3) . ?
C15 C17 1.532(4) . ?
C18 C20 1.527(3) . ?
C18 C19 1.531(3) . ?
C21 C26 1.412(3) . ?
C21 C22 1.414(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.522(3) . ?
C23 C24 1.379(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.397(3) . ?
C26 C30 1.526(3) . ?
C27 C28 1.534(3) . ?
C27 C29 1.537(3) . ?
C30 C32 1.530(4) . ?
C30 C31 1.539(4) . ?
C35 C36 1.400(3) . ?
C35 C40 1.400(3) . ?
C36 C37 1.388(4) . ?
C37 C38 1.390(4) . ?
C38 C39 1.383(4) . ?
C39 C40 1.390(3) . ?
C41 C46 1.406(3) . ?
C41 C42 1.415(3) . ?
C42 C43 1.396(3) . ?
C42 C47 1.520(3) . ?
C43 C44 1.380(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.400(3) . ?
C46 C50 1.521(3) . ?
C47 C49 1.526(3) . ?
C47 C48 1.536(3) . ?
C50 C51 1.526(4) . ?
C50 C52 1.540(4) . ?
C55 C56 1.396(4) . ?
C55 C60 1.402(3) . ?
C56 C57 1.386(4) . ?
C57 C58 1.383(4) . ?
C58 C59 1.383(4) . ?
C59 C60 1.383(4) . ?
C61 C62 1.511(4) . ?
C62 C63 1.373(5) . ?
C62 C67 1.389(5) . ?
C63 C64 1.392(5) . ?
C64 C65 1.363(6) . ?
C65 C66 1.377(5) . ?
C66 C67 1.399(5) . ?
C71A C68A 1.461(15) . ?
C70A C69A 1.3900 . ?
C70A C70B 1.3900 . ?
C69A C68A 1.3900 . ?
C68A C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C69B C70B 1.3900 . ?

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
N1 Si1 Br1 109.98(7) . . ?
N1 Si1 Si3 108.49(7) . . ?
Br1 Si1 Si3 124.44(3) . . ?
N1 Si1 Si2 125.14(7) . . ?
Br1 Si1 Si2 112.93(3) . . ?
Si3 Si1 Si2 72.43(3) . . ?
N2 Si2 C6 113.16(9) . . ?
N2 Si2 C3 117.36(10) . . ?
C6 Si2 C3 88.37(11) . . ?
N2 Si2 Si1 128.72(7) . . ?
C6 Si2 Si1 89.60(7) . . ?
C3 Si2 Si1 108.13(8) . . ?
N2 Si2 Si3 149.51(7) . . ?
C6 Si2 Si3 41.80(7) . . ?
C3 Si2 Si3 83.94(8) . . ?
Si1 Si2 Si3 52.61(2) . . ?
N3 Si3 C1 119.97(10) . . ?
N3 Si3 C6 112.44(9) . . ?
C1 Si3 C6 108.21(10) . . ?
N3 Si3 Si1 139.06(7) . . ?
C1 Si3 Si1 78.59(7) . . ?
C6 Si3 Si1 92.20(7) . . ?
N3 Si3 Si2 154.05(7) . . ?
C1 Si3 Si2 80.89(7) . . ?
C6 Si3 Si2 42.27(7) . . ?
Si1 Si3 Si2 54.96(2) . . ?
N1 Si4 C8 112.77(10) . . ?
N1 Si4 C7 110.87(10) . . ?
C8 Si4 C7 106.81(11) . . ?
N1 Si4 C1 96.72(9) . . ?
C8 Si4 C1 115.17(10) . . ?
C7 Si4 C1 114.42(11) . . ?
N2 Si5 C34 107.42(10) . . ?
N2 Si5 C33 111.84(10) . . ?
C34 Si5 C33 110.78(12) . . ?
N2 Si5 C35 114.26(10) . . ?
C34 Si5 C35 105.78(11) . . ?
C33 Si5 C35 106.61(11) . . ?
N3 Si6 C54 113.94(11) . . ?
N3 Si6 C53 108.98(11) . . ?
C54 Si6 C53 105.65(13) . . ?
N3 Si6 C55 110.85(10) . . ?
C54 Si6 C55 108.06(12) . . ?
C53 Si6 C55 109.16(11) . . ?
C9 N1 Si1 123.42(14) . . ?
C9 N1 Si4 125.59(14) . . ?
Si1 N1 Si4 110.52(10) . . ?
C21 N2 Si2 119.48(14) . . ?
C21 N2 Si5 117.32(14) . . ?
Si2 N2 Si5 122.93(11) . . ?
C41 N3 Si3 121.45(14) . . ?
C41 N3 Si6 115.21(14) . . ?
Si3 N3 Si6 123.32(11) . . ?
C2 C1 Si3 118.84(18) . . ?
C2 C1 Si4 109.93(17) . . ?
Si3 C1 Si4 113.65(11) . . ?
C1 C2 C3 128.0(2) . . ?
C2 C3 C4 113.4(2) . . ?
C2 C3 Si2 102.99(16) . . ?
C4 C3 Si2 101.16(17) . . ?
C5 C4 C3 116.2(2) . . ?
C4 C5 C6 117.1(2) . . ?
C5 C6 Si3 114.21(16) . . ?
C5 C6 Si2 101.91(16) . . ?
Si3 C6 Si2 95.93(10) . . ?
C10 C9 C14 119.8(2) . . ?
C10 C9 N1 119.74(19) . . ?
C14 C9 N1 120.42(19) . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 C15 118.4(2) . . ?
C9 C10 C15 122.3(2) . . ?
C12 C11 C10 121.6(2) . . ?
C13 C12 C11 119.0(2) . . ?
C12 C13 C14 121.6(2) . . ?
C13 C14 C9 118.7(2) . . ?
C13 C14 C18 118.2(2) . . ?
C9 C14 C18 123.0(2) . . ?
C10 C15 C16 113.4(2) . . ?
C10 C15 C17 108.5(2) . . ?
C16 C15 C17 110.3(2) . . ?
C14 C18 C20 112.98(19) . . ?
C14 C18 C19 110.89(19) . . ?
C20 C18 C19 109.98(19) . . ?
C26 C21 C22 119.7(2) . . ?
C26 C21 N2 119.6(2) . . ?
C22 C21 N2 120.6(2) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 C27 117.5(2) . . ?
C21 C22 C27 124.0(2) . . ?
C24 C23 C22 122.1(2) . . ?
C23 C24 C25 119.2(2) . . ?
C24 C25 C26 121.3(2) . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 C30 117.2(2) . . ?
C21 C26 C30 123.5(2) . . ?
C22 C27 C28 112.69(19) . . ?
C22 C27 C29 111.1(2) . . ?
C28 C27 C29 108.2(2) . . ?
C26 C30 C32 110.9(2) . . ?
C26 C30 C31 111.7(2) . . ?
C32 C30 C31 106.8(2) . . ?
C36 C35 C40 117.3(2) . . ?
C36 C35 Si5 121.78(18) . . ?
C40 C35 Si5 120.71(18) . . ?
C37 C36 C35 121.5(2) . . ?
C36 C37 C38 119.9(2) . . ?
C39 C38 C37 119.8(2) . . ?
C38 C39 C40 119.9(2) . . ?
C39 C40 C35 121.6(2) . . ?
C46 C41 C42 120.6(2) . . ?
C46 C41 N3 120.0(2) . . ?
C42 C41 N3 119.3(2) . . ?
C43 C42 C41 118.2(2) . . ?
C43 C42 C47 120.3(2) . . ?
C41 C42 C47 121.4(2) . . ?
C44 C43 C42 121.6(2) . . ?
C43 C44 C45 119.8(2) . . ?
C44 C45 C46 121.1(2) . . ?
C45 C46 C41 118.6(2) . . ?
C45 C46 C50 118.4(2) . . ?
C41 C46 C50 122.9(2) . . ?
C42 C47 C49 112.1(2) . . ?
C42 C47 C48 113.8(2) . . ?
C49 C47 C48 109.3(2) . . ?
C46 C50 C51 112.6(2) . . ?
C46 C50 C52 110.2(2) . . ?
C51 C50 C52 109.4(2) . . ?
C56 C55 C60 117.3(2) . . ?
C56 C55 Si6 124.71(18) . . ?
C60 C55 Si6 117.96(19) . . ?
C57 C56 C55 121.6(2) . . ?
C58 C57 C56 119.8(3) . . ?
C57 C58 C59 119.9(2) . . ?
C58 C59 C60 120.1(2) . . ?
C59 C60 C55 121.3(2) . . ?
C63 C62 C67 118.3(3) . . ?
C63 C62 C61 120.1(3) . . ?
C67 C62 C61 121.6(3) . . ?
C62 C63 C64 120.3(4) . . ?
C65 C64 C63 121.0(4) . . ?
C64 C65 C66 120.1(3) . . ?
C65 C66 C67 118.8(4) . . ?
C62 C67 C66 121.5(3) . . ?
C69A C70A C70B 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C68B C68A C69A 120.0 . . ?
C68B C68A C71A 119.5(9) . . ?
C69A C68A C71A 120.4(9) . . ?
C68A C68B C69B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C69B C70B C70A 120.0 . . ?

_refine_diff_density_max         2.078
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.071

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

data_jh010621m1_a
_database_code_depnum_ccdc_archive 'CCDC 2118012'
loop_
_audit_author_name
_audit_author_address
'Felicitas Lips'
;Westfaelische Wilhelms Universitaet Muenster
Germany
;
_audit_update_record             
;
2021-10-26 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H78 Br N3 Si6'
_chemical_formula_weight         909.55

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   43.0170(13)
_cell_length_b                   13.5024(4)
_cell_length_c                   20.2693(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.158(2)
_cell_angle_gamma                90
_cell_volume                     10475.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.57

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             3904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.619
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    0.953
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            67843
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.599
_diffrn_reflns_theta_max         27.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11861
_reflns_number_gt                8618
_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)+(0.0844P)²+8.3748P] 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         11861
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1390
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.61039(2) 0.49003(2) 0.72348(2) 0.04769(12) Uani 1 1 d . . . . .
Si1 Si 0.63602(2) 0.59366(5) 0.67550(4) 0.02818(17) Uani 1 1 d . . . . .
Si2 Si 0.61690(2) 0.75343(5) 0.65620(4) 0.02974(17) Uani 1 1 d . . . . .
Si3 Si 0.59903(2) 0.65775(5) 0.56215(4) 0.02870(17) Uani 1 1 d . . . . .
Si4 Si 0.70922(2) 0.60315(6) 0.68690(4) 0.03217(18) Uani 1 1 d . . . . .
Si5 Si 0.60829(2) 0.97751(6) 0.63976(5) 0.03431(18) Uani 1 1 d . . . . .
Si6 Si 0.57008(2) 0.52054(6) 0.42882(5) 0.0378(2) Uani 1 1 d . . . . .
N1 N 0.67790(6) 0.54782(16) 0.70939(12) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.61409(6) 0.86720(16) 0.69049(13) 0.0317(5) Uani 1 1 d . . . . .
N3 N 0.57661(6) 0.63938(16) 0.46852(12) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.68925(7) 0.4589(2) 0.75480(17) 0.0353(6) Uani 1 1 d . . . . .
C2 C 0.68318(8) 0.3658(2) 0.72130(19) 0.0410(7) Uani 1 1 d . . . . .
C3 C 0.69455(9) 0.2828(3) 0.7671(2) 0.0527(9) Uani 1 1 d . . . . .
H3 H 0.690299 0.218864 0.745160 0.063 Uiso 1 1 calc R U . . .
C4 C 0.71145(10) 0.2906(3) 0.8418(2) 0.0625(11) Uani 1 1 d . . . . .
H4 H 0.719098 0.232785 0.871704 0.075 Uiso 1 1 calc R U . . .
C5 C 0.71750(9) 0.3825(3) 0.8742(2) 0.0574(10) Uani 1 1 d . . . . .
H5 H 0.729546 0.387448 0.926763 0.069 Uiso 1 1 calc R U . . .
C6 C 0.70643(8) 0.4685(3) 0.83217(18) 0.0461(8) Uani 1 1 d . . . . .
C7 C 0.66522(9) 0.3517(2) 0.6383(2) 0.0460(8) Uani 1 1 d . . . . .
H7 H 0.658472 0.418751 0.615151 0.055 Uiso 1 1 calc R U . . .
C8 C 0.68922(11) 0.3051(3) 0.6103(2) 0.0643(10) Uani 1 1 d . . . . .
H8A H 0.710639 0.344467 0.627272 0.096 Uiso 1 1 calc R U . . .
H8B H 0.677315 0.303334 0.555962 0.096 Uiso 1 1 calc R U . . .
H8C H 0.695156 0.237482 0.629586 0.096 Uiso 1 1 calc R U . . .
C9 C 0.63184(10) 0.2906(3) 0.6121(2) 0.0615(10) Uani 1 1 d . . . . .
H9A H 0.637758 0.222874 0.631070 0.092 Uiso 1 1 calc R U . . .
H9B H 0.619757 0.289305 0.557776 0.092 Uiso 1 1 calc R U . . .
H9C H 0.616569 0.320505 0.630618 0.092 Uiso 1 1 calc R U . . .
C10 C 0.71223(10) 0.5676(3) 0.87082(18) 0.0549(9) Uani 1 1 d . . . . .
H10 H 0.705560 0.620104 0.831929 0.066 Uiso 1 1 calc R U . . .
C11 C 0.74986(13) 0.5851(5) 0.9261(3) 0.1005(17) Uani 1 1 d . . . . .
H11A H 0.755970 0.542775 0.969592 0.151 Uiso 1 1 calc R U . . .
H11B H 0.753047 0.654730 0.941438 0.151 Uiso 1 1 calc R U . . .
H11C H 0.764992 0.569145 0.903266 0.151 Uiso 1 1 calc R U . . .
C12 C 0.68826(15) 0.5787(4) 0.9074(3) 0.0887(15) Uani 1 1 d . . . . .
H12A H 0.692045 0.523121 0.941369 0.133 Uiso 1 1 calc R U . . .
H12B H 0.663853 0.579027 0.869195 0.133 Uiso 1 1 calc R U . . .
H12C H 0.693523 0.641019 0.935211 0.133 Uiso 1 1 calc R U . . .
C13 C 0.69694(9) 0.5896(3) 0.58707(18) 0.0470(8) Uani 1 1 d . . . . .
H13A H 0.696223 0.519113 0.574814 0.071 Uiso 1 1 calc R U . . .
H13B H 0.714240 0.623298 0.576159 0.071 Uiso 1 1 calc R U . . .
H13C H 0.673872 0.619075 0.557431 0.071 Uiso 1 1 calc R U . . .
C14 C 0.71470(9) 0.7372(2) 0.7104(2) 0.0481(8) Uani 1 1 d . . . . .
H14A H 0.692278 0.771132 0.682994 0.072 Uiso 1 1 calc R U . . .
H14B H 0.731970 0.765593 0.696893 0.072 Uiso 1 1 calc R U . . .
H14C H 0.722750 0.745410 0.763789 0.072 Uiso 1 1 calc R U . . .
C15 C 0.75154(8) 0.5388(3) 0.7396(2) 0.0497(8) Uani 1 1 d . . . . .
H15A H 0.759095 0.545859 0.792827 0.075 Uiso 1 1 calc R U . . .
H15B H 0.769110 0.568112 0.727320 0.075 Uiso 1 1 calc R U . . .
H15C H 0.748799 0.468392 0.726349 0.075 Uiso 1 1 calc R U . . .
C16 C 0.61139(8) 0.8665(2) 0.75948(16) 0.0346(6) Uani 1 1 d . . . . .
C17 C 0.64053(8) 0.8935(2) 0.82583(17) 0.0417(7) Uani 1 1 d . . . . .
C18 C 0.63727(10) 0.8915(3) 0.89071(18) 0.0507(8) Uani 1 1 d . . . . .
H18 H 0.656735 0.909466 0.936076 0.061 Uiso 1 1 calc R U . . .
C19 C 0.60661(11) 0.8643(3) 0.8911(2) 0.0561(9) Uani 1 1 d . . . . .
H19 H 0.605018 0.863520 0.936314 0.067 Uiso 1 1 calc R U . . .
C20 C 0.57821(10) 0.8381(3) 0.82588(19) 0.0501(8) Uani 1 1 d . . . . .
H20 H 0.557069 0.819357 0.826515 0.060 Uiso 1 1 calc R U . . .
C21 C 0.57992(8) 0.8387(2) 0.75902(17) 0.0384(7) Uani 1 1 d . . . . .
C22 C 0.67532(8) 0.9218(3) 0.82930(18) 0.0471(8) Uani 1 1 d . . . . .
H22 H 0.671970 0.926516 0.777225 0.057 Uiso 1 1 calc R U . . .
C23 C 0.68889(10) 1.0200(3) 0.8661(2) 0.0613(10) Uani 1 1 d . . . . .
H23A H 0.672380 1.072329 0.837940 0.092 Uiso 1 1 calc R U . . .
H23B H 0.711613 1.033262 0.867697 0.092 Uiso 1 1 calc R U . . .
H23C H 0.691521 1.018321 0.916755 0.092 Uiso 1 1 calc R U . . .
C24 C 0.70212(10) 0.8406(3) 0.8683(2) 0.0659(11) Uani 1 1 d . . . . .
H24A H 0.705210 0.832366 0.918938 0.099 Uiso 1 1 calc R U . . .
H24B H 0.724478 0.858989 0.869813 0.099 Uiso 1 1 calc R U . . .
H24C H 0.693891 0.778190 0.841082 0.099 Uiso 1 1 calc R U . . .
C25 C 0.54762(8) 0.8096(2) 0.68836(18) 0.0414(7) Uani 1 1 d . . . . .
H25 H 0.554445 0.807672 0.647362 0.050 Uiso 1 1 calc R U . . .
C26 C 0.53426(10) 0.7071(3) 0.6938(2) 0.0583(9) Uani 1 1 d . . . . .
H26A H 0.552820 0.658200 0.704814 0.088 Uiso 1 1 calc R U . . .
H26B H 0.514093 0.690400 0.646662 0.088 Uiso 1 1 calc R U . . .
H26C H 0.527263 0.706633 0.733571 0.088 Uiso 1 1 calc R U . . .
C27 C 0.51913(9) 0.8879(3) 0.6682(2) 0.0578(9) Uani 1 1 d . . . . .
H27A H 0.499301 0.870910 0.620581 0.087 Uiso 1 1 calc R U . . .
H27B H 0.528404 0.952719 0.664385 0.087 Uiso 1 1 calc R U . . .
H27C H 0.511373 0.890224 0.706764 0.087 Uiso 1 1 calc R U . . .
C28 C 0.64820(10) 1.0017(2) 0.6288(2) 0.0517(9) Uani 1 1 d . . . . .
H28A H 0.667695 1.017526 0.677163 0.078 Uiso 1 1 calc R U . . .
H28B H 0.643979 1.057658 0.594915 0.078 Uiso 1 1 calc R U . . .
H28C H 0.653974 0.942713 0.608385 0.078 Uiso 1 1 calc R U . . .
C29 C 0.59966(10) 1.0783(2) 0.6907(2) 0.0528(9) Uani 1 1 d . . . . .
H29A H 0.580383 1.059173 0.701168 0.079 Uiso 1 1 calc R U . . .
H29B H 0.593352 1.138637 0.660518 0.079 Uiso 1 1 calc R U . . .
H29C H 0.620677 1.090544 0.737436 0.079 Uiso 1 1 calc R U . . .
C30 C 0.57081(10) 0.9658(2) 0.54640(19) 0.0515(8) Uani 1 1 d . . . . .
H30A H 0.574880 0.910317 0.520110 0.077 Uiso 1 1 calc R U . . .
H30B H 0.568264 1.027121 0.518537 0.077 Uiso 1 1 calc R U . . .
H30C H 0.549442 0.953687 0.551073 0.077 Uiso 1 1 calc R U . . .
C31 C 0.56467(7) 0.72857(19) 0.42391(14) 0.0311(6) Uani 1 1 d . . . . .
C32 C 0.53029(8) 0.7615(2) 0.39983(16) 0.0371(6) Uani 1 1 d . . . . .
C33 C 0.52013(9) 0.8478(2) 0.35792(18) 0.0458(8) Uani 1 1 d . . . . .
H33 H 0.496890 0.871086 0.340871 0.055 Uiso 1 1 calc R U . . .
C34 C 0.54259(10) 0.9001(2) 0.34052(19) 0.0506(8) Uani 1 1 d . . . . .
H34 H 0.534993 0.959317 0.312324 0.061 Uiso 1 1 calc R U . . .
C35 C 0.57601(9) 0.8670(2) 0.36377(18) 0.0453(8) Uani 1 1 d . . . . .
H35 H 0.591455 0.903812 0.351403 0.054 Uiso 1 1 calc R U . . .
C36 C 0.58793(8) 0.7799(2) 0.40549(16) 0.0357(6) Uani 1 1 d . . . . .
C37 C 0.50424(8) 0.7099(2) 0.41885(19) 0.0451(8) Uani 1 1 d . . . . .
H37 H 0.514348 0.644149 0.440931 0.054 Uiso 1 1 calc R U . . .
C38 C 0.46955(10) 0.6909(4) 0.3516(2) 0.0731(12) Uani 1 1 d . . . . .
H38A H 0.458060 0.754262 0.331069 0.110 Uiso 1 1 calc R U . . .
H38B H 0.454626 0.651145 0.366123 0.110 Uiso 1 1 calc R U . . .
H38C H 0.473512 0.655165 0.314030 0.110 Uiso 1 1 calc R U . . .
C39 C 0.49892(10) 0.7673(3) 0.4762(2) 0.0610(10) Uani 1 1 d . . . . .
H39A H 0.521226 0.773340 0.521181 0.092 Uiso 1 1 calc R U . . .
H39B H 0.482030 0.732679 0.487899 0.092 Uiso 1 1 calc R U . . .
H39C H 0.490019 0.833487 0.456953 0.092 Uiso 1 1 calc R U . . .
C40 C 0.62434(8) 0.7444(2) 0.42602(18) 0.0415(7) Uani 1 1 d . . . . .
H40 H 0.628241 0.682918 0.456278 0.050 Uiso 1 1 calc R U . . .
C41 C 0.65199(9) 0.8186(3) 0.4735(2) 0.0576(9) Uani 1 1 d . . . . .
H41A H 0.648219 0.881225 0.446396 0.086 Uiso 1 1 calc R U . . .
H41B H 0.675192 0.792629 0.485030 0.086 Uiso 1 1 calc R U . . .
H41C H 0.650441 0.829988 0.519620 0.086 Uiso 1 1 calc R U . . .
C42 C 0.62795(11) 0.7162(3) 0.3570(2) 0.0651(11) Uani 1 1 d . . . . .
H42A H 0.609574 0.668826 0.327391 0.098 Uiso 1 1 calc R U . . .
H42B H 0.650885 0.685923 0.371769 0.098 Uiso 1 1 calc R U . . .
H42C H 0.625694 0.775649 0.327405 0.098 Uiso 1 1 calc R U . . .
C43 C 0.61199(9) 0.4660(2) 0.4414(2) 0.0499(8) Uani 1 1 d . . . . .
H43A H 0.620960 0.503926 0.412520 0.075 Uiso 1 1 calc R U . . .
H43B H 0.608173 0.397070 0.424295 0.075 Uiso 1 1 calc R U . . .
H43C H 0.628972 0.468052 0.493995 0.075 Uiso 1 1 calc R U . . .
C44 C 0.55115(10) 0.4417(3) 0.4761(2) 0.0609(10) Uani 1 1 d . . . . .
H44A H 0.565370 0.447347 0.529947 0.091 Uiso 1 1 calc R U . . .
H44B H 0.550822 0.372605 0.461081 0.091 Uiso 1 1 calc R U . . .
H44C H 0.527245 0.463502 0.462435 0.091 Uiso 1 1 calc R U . . .
C45 C 0.54071(12) 0.5315(3) 0.3289(2) 0.0709(12) Uani 1 1 d . . . . .
H45A H 0.517767 0.554935 0.321391 0.106 Uiso 1 1 calc R U . . .
H45B H 0.538171 0.466618 0.305270 0.106 Uiso 1 1 calc R U . . .
H45C H 0.550542 0.578730 0.306748 0.106 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Si1 2.2580(8) . ?
Si1 N1 1.724(2) . ?
Si1 Si2 2.2780(10) . ?
Si1 Si3 2.2852(10) . ?
Si2 N2 1.713(2) . ?
Si2 Si3 2.1346(10) . ?
Si3 N3 1.709(2) . ?
Si4 N1 1.772(2) . ?
Si4 C13 1.853(3) . ?
Si4 C15 1.853(3) . ?
Si4 C14 1.859(3) . ?
Si5 N2 1.762(2) . ?
Si5 C29 1.845(3) . ?
Si5 C30 1.849(3) . ?
Si5 C28 1.859(3) . ?
Si6 N3 1.759(2) . ?
Si6 C45 1.840(4) . ?
Si6 C44 1.851(4) . ?
Si6 C43 1.854(3) . ?
N1 C1 1.455(3) . ?
N2 C16 1.455(4) . ?
N3 C31 1.452(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.509(5) . ?
C3 C4 1.352(6) . ?
C4 C5 1.372(6) . ?
C5 C6 1.390(5) . ?
C6 C10 1.513(5) . ?
C7 C8 1.523(5) . ?
C7 C9 1.526(5) . ?
C10 C11 1.509(6) . ?
C10 C12 1.528(6) . ?
C16 C21 1.400(4) . ?
C16 C17 1.405(4) . ?
C17 C18 1.385(4) . ?
C17 C22 1.515(4) . ?
C18 C19 1.372(5) . ?
C19 C20 1.375(5) . ?
C20 C21 1.390(4) . ?
C21 C25 1.523(4) . ?
C22 C23 1.503(5) . ?
C22 C24 1.524(5) . ?
C25 C26 1.523(5) . ?
C25 C27 1.526(4) . ?
C31 C36 1.401(4) . ?
C31 C32 1.401(4) . ?
C32 C33 1.390(4) . ?
C32 C37 1.511(4) . ?
C33 C34 1.367(5) . ?
C34 C35 1.367(5) . ?
C35 C36 1.402(4) . ?
C36 C40 1.504(4) . ?
C37 C39 1.499(5) . ?
C37 C38 1.515(5) . ?
C40 C41 1.516(5) . ?
C40 C42 1.525(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
N1 Si1 Br1 103.46(8) . . ?
N1 Si1 Si2 129.67(8) . . ?
Br1 Si1 Si2 116.86(4) . . ?
N1 Si1 Si3 131.16(9) . . ?
Br1 Si1 Si3 114.51(4) . . ?
Si2 Si1 Si3 55.78(3) . . ?
N2 Si2 Si3 147.33(9) . . ?
N2 Si2 Si1 150.04(9) . . ?
Si3 Si2 Si1 62.28(3) . . ?
N3 Si3 Si2 150.46(8) . . ?
N3 Si3 Si1 147.38(8) . . ?
Si2 Si3 Si1 61.94(3) . . ?
N1 Si4 C13 111.60(13) . . ?
N1 Si4 C15 108.46(13) . . ?
C13 Si4 C15 107.32(17) . . ?
N1 Si4 C14 111.52(13) . . ?
C13 Si4 C14 108.43(17) . . ?
C15 Si4 C14 109.41(16) . . ?
N2 Si5 C29 107.94(14) . . ?
N2 Si5 C30 110.49(13) . . ?
C29 Si5 C30 109.38(17) . . ?
N2 Si5 C28 109.03(14) . . ?
C29 Si5 C28 111.73(17) . . ?
C30 Si5 C28 108.28(18) . . ?
N3 Si6 C45 108.45(15) . . ?
N3 Si6 C44 107.67(15) . . ?
C45 Si6 C44 111.9(2) . . ?
N3 Si6 C43 110.93(13) . . ?
C45 Si6 C43 108.61(19) . . ?
C44 Si6 C43 109.28(17) . . ?
C1 N1 Si1 122.44(17) . . ?
C1 N1 Si4 115.82(17) . . ?
Si1 N1 Si4 121.67(13) . . ?
C16 N2 Si2 115.80(17) . . ?
C16 N2 Si5 120.96(17) . . ?
Si2 N2 Si5 122.60(13) . . ?
C31 N3 Si3 115.53(17) . . ?
C31 N3 Si6 122.31(18) . . ?
Si3 N3 Si6 122.11(13) . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 N1 120.1(3) . . ?
C6 C1 N1 119.1(3) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C7 119.1(3) . . ?
C1 C2 C7 122.9(3) . . ?
C4 C3 C2 122.0(4) . . ?
C3 C4 C5 119.6(3) . . ?
C4 C5 C6 121.6(4) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C10 119.5(3) . . ?
C1 C6 C10 122.6(3) . . ?
C2 C7 C8 112.3(3) . . ?
C2 C7 C9 112.2(3) . . ?
C8 C7 C9 109.7(3) . . ?
C11 C10 C6 113.0(4) . . ?
C11 C10 C12 110.9(4) . . ?
C6 C10 C12 110.5(3) . . ?
C21 C16 C17 120.9(3) . . ?
C21 C16 N2 119.8(3) . . ?
C17 C16 N2 119.4(3) . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 C22 119.1(3) . . ?
C16 C17 C22 122.7(3) . . ?
C19 C18 C17 121.6(3) . . ?
C18 C19 C20 119.9(3) . . ?
C19 C20 C21 121.1(3) . . ?
C20 C21 C16 118.4(3) . . ?
C20 C21 C25 118.9(3) . . ?
C16 C21 C25 122.6(3) . . ?
C23 C22 C17 113.4(3) . . ?
C23 C22 C24 110.3(3) . . ?
C17 C22 C24 109.9(3) . . ?
C26 C25 C21 112.3(3) . . ?
C26 C25 C27 111.4(3) . . ?
C21 C25 C27 110.5(3) . . ?
C36 C31 C32 121.3(3) . . ?
C36 C31 N3 118.9(2) . . ?
C32 C31 N3 119.8(2) . . ?
C33 C32 C31 117.8(3) . . ?
C33 C32 C37 118.6(3) . . ?
C31 C32 C37 123.6(3) . . ?
C34 C33 C32 121.9(3) . . ?
C33 C34 C35 119.9(3) . . ?
C34 C35 C36 121.3(3) . . ?
C31 C36 C35 117.8(3) . . ?
C31 C36 C40 123.3(3) . . ?
C35 C36 C40 118.8(3) . . ?
C39 C37 C32 110.7(3) . . ?
C39 C37 C38 110.4(3) . . ?
C32 C37 C38 112.9(3) . . ?
C36 C40 C41 112.4(3) . . ?
C36 C40 C42 110.8(3) . . ?
C41 C40 C42 111.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 Si1 N1 C1 2.6(2) . . . . ?
Si2 Si1 N1 C1 145.93(19) . . . . ?
Si3 Si1 N1 C1 -138.3(2) . . . . ?
Br1 Si1 N1 Si4 179.38(12) . . . . ?
Si2 Si1 N1 Si4 -37.3(2) . . . . ?
Si3 Si1 N1 Si4 38.5(2) . . . . ?
C13 Si4 N1 C1 110.7(2) . . . . ?
C15 Si4 N1 C1 -7.4(3) . . . . ?
C14 Si4 N1 C1 -127.9(2) . . . . ?
C13 Si4 N1 Si1 -66.3(2) . . . . ?
C15 Si4 N1 Si1 175.67(17) . . . . ?
C14 Si4 N1 Si1 55.1(2) . . . . ?
Si3 Si2 N2 C16 133.35(19) . . . . ?
Si1 Si2 N2 C16 -35.2(3) . . . . ?
Si3 Si2 N2 Si5 -37.6(3) . . . . ?
Si1 Si2 N2 Si5 153.93(10) . . . . ?
C29 Si5 N2 C16 0.7(3) . . . . ?
C30 Si5 N2 C16 -118.9(2) . . . . ?
C28 Si5 N2 C16 122.2(2) . . . . ?
C29 Si5 N2 Si2 171.11(18) . . . . ?
C30 Si5 N2 Si2 51.6(2) . . . . ?
C28 Si5 N2 Si2 -67.3(2) . . . . ?
Si2 Si3 N3 C31 8.6(3) . . . . ?
Si1 Si3 N3 C31 -162.30(15) . . . . ?
Si2 Si3 N3 Si6 -173.96(9) . . . . ?
Si1 Si3 N3 Si6 15.2(3) . . . . ?
C45 Si6 N3 C31 -9.2(3) . . . . ?
C44 Si6 N3 C31 -130.5(2) . . . . ?
C43 Si6 N3 C31 110.0(2) . . . . ?
C45 Si6 N3 Si3 173.5(2) . . . . ?
C44 Si6 N3 Si3 52.2(2) . . . . ?
C43 Si6 N3 Si3 -67.3(2) . . . . ?
Si1 N1 C1 C2 84.6(3) . . . . ?
Si4 N1 C1 C2 -92.3(3) . . . . ?
Si1 N1 C1 C6 -95.7(3) . . . . ?
Si4 N1 C1 C6 87.3(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
N1 C1 C2 C3 180.0(3) . . . . ?
C6 C1 C2 C7 -179.2(3) . . . . ?
N1 C1 C2 C7 0.4(4) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C7 C2 C3 C4 178.6(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C4 C5 C6 C10 177.1(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
N1 C1 C6 C5 -179.0(3) . . . . ?
C2 C1 C6 C10 -177.4(3) . . . . ?
N1 C1 C6 C10 2.9(4) . . . . ?
C3 C2 C7 C8 -63.6(4) . . . . ?
C1 C2 C7 C8 115.9(3) . . . . ?
C3 C2 C7 C9 60.5(4) . . . . ?
C1 C2 C7 C9 -120.0(3) . . . . ?
C5 C6 C10 C11 54.2(5) . . . . ?
C1 C6 C10 C11 -127.7(4) . . . . ?
C5 C6 C10 C12 -70.7(4) . . . . ?
C1 C6 C10 C12 107.4(4) . . . . ?
Si2 N2 C16 C21 -74.3(3) . . . . ?
Si5 N2 C16 C21 96.8(3) . . . . ?
Si2 N2 C16 C17 105.6(3) . . . . ?
Si5 N2 C16 C17 -83.3(3) . . . . ?
C21 C16 C17 C18 0.3(4) . . . . ?
N2 C16 C17 C18 -179.6(3) . . . . ?
C21 C16 C17 C22 178.5(3) . . . . ?
N2 C16 C17 C22 -1.3(4) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C22 C17 C18 C19 -178.5(3) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
C19 C20 C21 C25 -179.7(3) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
N2 C16 C21 C20 179.6(3) . . . . ?
C17 C16 C21 C25 179.5(3) . . . . ?
N2 C16 C21 C25 -0.6(4) . . . . ?
C18 C17 C22 C23 -54.7(4) . . . . ?
C16 C17 C22 C23 127.0(3) . . . . ?
C18 C17 C22 C24 69.2(4) . . . . ?
C16 C17 C22 C24 -109.0(3) . . . . ?
C20 C21 C25 C26 -56.3(4) . . . . ?
C16 C21 C25 C26 123.9(3) . . . . ?
C20 C21 C25 C27 68.7(4) . . . . ?
C16 C21 C25 C27 -111.1(3) . . . . ?
Si3 N3 C31 C36 83.1(3) . . . . ?
Si6 N3 C31 C36 -94.3(3) . . . . ?
Si3 N3 C31 C32 -97.1(3) . . . . ?
Si6 N3 C31 C32 85.4(3) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
N3 C31 C32 C33 179.3(3) . . . . ?
C36 C31 C32 C37 -179.1(3) . . . . ?
N3 C31 C32 C37 1.2(4) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C37 C32 C33 C34 177.9(3) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C32 C31 C36 C35 1.7(4) . . . . ?
N3 C31 C36 C35 -178.6(3) . . . . ?
C32 C31 C36 C40 -176.2(3) . . . . ?
N3 C31 C36 C40 3.5(4) . . . . ?
C34 C35 C36 C31 -1.2(5) . . . . ?
C34 C35 C36 C40 176.8(3) . . . . ?
C33 C32 C37 C39 -72.6(4) . . . . ?
C31 C32 C37 C39 105.6(3) . . . . ?
C33 C32 C37 C38 51.7(4) . . . . ?
C31 C32 C37 C38 -130.1(3) . . . . ?
C31 C36 C40 C41 -121.0(3) . . . . ?
C35 C36 C40 C41 61.2(4) . . . . ?
C31 C36 C40 C42 113.4(3) . . . . ?
C35 C36 C40 C42 -64.5(4) . . . . ?

_refine_diff_density_max         0.920
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.096

