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

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

data_scw1366s
_database_code_depnum_ccdc_archive 'CCDC 1518438'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H45 Cl2 Ge N3 O0.50 Si2 Sn'
_chemical_formula_iupac          ?
_chemical_formula_weight         689.98

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0571(5)
_cell_length_b                   11.1854(6)
_cell_length_c                   16.8300(10)
_cell_angle_alpha                107.251(2)
_cell_angle_beta                 91.186(2)
_cell_angle_gamma                104.147(2)
_cell_volume                     1570.91(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.3308
_cell_measurement_theta_max      29.9986
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704

_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.64

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            70764
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         33.90
_diffrn_reflns_theta_full        33.90
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             12678
_reflns_number_gt                9614
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0976
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_number_reflns         12678
_refine_ls_number_parameters     328
_refine_ls_number_restraints     60
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+3.9400P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.411
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5797(3) 0.5903(3) 0.36715(17) 0.0136(5) Uani d . . . 1 . .
C C2 0.5652(3) 0.4632(3) 0.38710(18) 0.0169(5) Uani d . . . 1 . .
H H2A 0.4699 0.4419 0.4126 0.025 Uiso calc U . R 1 . .
H H2B 0.6524 0.4731 0.4261 0.025 Uiso calc U . R 1 . .
H H2C 0.5639 0.3933 0.3354 0.025 Uiso calc U . R 1 . .
C C3 0.5697(4) 0.6970(3) 0.44670(18) 0.0208(6) Uani d . . . 1 . .
H H3A 0.5931 0.7807 0.4359 0.031 Uiso calc U . R 1 . .
H H3B 0.6436 0.7005 0.4913 0.031 Uiso calc U . R 1 . .
H H3C 0.4662 0.6782 0.464 0.031 Uiso calc U . R 1 . .
C C4 0.7327(3) 0.6275(3) 0.3326(2) 0.0222(6) Uani d . . . 1 . .
H H4A 0.7417 0.5553 0.2844 0.033 Uiso calc U . R 1 . .
H H4B 0.8164 0.6465 0.376 0.033 Uiso calc U . R 1 . .
H H4C 0.7385 0.7044 0.315 0.033 Uiso calc U . R 1 . .
C C5 0.3892(3) 0.6389(3) 0.27350(16) 0.0116(4) Uani d . . . 1 . .
C C6 0.4495(3) 0.7822(3) 0.29481(17) 0.0142(5) Uani d . . . 1 . .
C C7 0.4006(3) 0.8652(3) 0.36188(19) 0.0181(5) Uani d . . . 1 . .
H H7 0.3258 0.8308 0.3936 0.022 Uiso calc U . R 1 . .
C C8 0.4613(4) 0.9983(3) 0.3824(2) 0.0241(6) Uani d . . . 1 . .
H H8 0.4285 1.0547 0.4287 0.029 Uiso calc U . R 1 . .
C C9 0.5690(4) 1.0493(3) 0.3361(2) 0.0285(7) Uani d . . . 1 . .
H H9 0.6099 1.1406 0.3505 0.034 Uiso calc U . R 1 . .
C C10 0.6175(4) 0.9675(3) 0.2688(2) 0.0287(7) Uani d . . . 1 . .
H H10 0.6907 1.0026 0.2366 0.034 Uiso calc U . R 1 . .
C C11 0.5588(4) 0.8338(3) 0.2483(2) 0.0214(6) Uani d . . . 1 . .
H H11 0.5932 0.7776 0.2026 0.026 Uiso calc U . R 1 . .
C C12 0.1481(3) 0.5993(3) 0.17606(17) 0.0147(5) Uani d . . . 1 . .
C C13 0.2168(4) 0.6456(4) 0.1048(2) 0.0280(7) Uani d . . . 1 . .
H H13A 0.301 0.724 0.1279 0.042 Uiso calc U . R 1 . .
H H13B 0.1379 0.665 0.0737 0.042 Uiso calc U . R 1 . .
H H13C 0.2556 0.5774 0.0672 0.042 Uiso calc U . R 1 . .
C C14 0.0801(4) 0.7010(3) 0.2332(2) 0.0270(7) Uani d . . . 1 . .
H H14A 0.0482 0.675 0.2822 0.04 Uiso calc U . R 1 . .
H H14B -0.0089 0.7087 0.2028 0.04 Uiso calc U . R 1 . .
H H14C 0.1571 0.7848 0.2513 0.04 Uiso calc U . R 1 . .
C C15 0.0222(4) 0.4737(3) 0.1393(2) 0.0284(7) Uani d . . . 1 . .
H H15A 0.0658 0.4073 0.1033 0.043 Uiso calc U . R 1 . .
H H15B -0.0572 0.4893 0.1062 0.043 Uiso calc U . R 1 . .
H H15C -0.0228 0.4438 0.1847 0.043 Uiso calc U . R 1 . .
C C16 0.5418(4) 0.4802(3) 0.11052(19) 0.0210(6) Uani d . . . 1 . .
H H16A 0.4642 0.5263 0.1064 0.032 Uiso calc U . R 1 . .
H H16B 0.6095 0.4842 0.0662 0.032 Uiso calc U . R 1 . .
H H16C 0.602 0.521 0.1652 0.032 Uiso calc U . R 1 . .
C C17 0.3439(4) 0.2381(4) -0.00937(19) 0.0284(7) Uani d . . . 1 . .
H H17A 0.2937 0.1459 -0.0201 0.043 Uiso calc U . R 1 . .
H H17B 0.4178 0.2478 -0.0502 0.043 Uiso calc U . R 1 . .
H H17C 0.2668 0.2842 -0.0144 0.043 Uiso calc U . R 1 . .
C C18 0.6047(4) 0.2304(4) 0.1071(2) 0.0305(7) Uani d . . . 1 . .
H H18A 0.6551 0.2654 0.1644 0.046 Uiso calc U . R 1 . .
H H18B 0.6794 0.249 0.0682 0.046 Uiso calc U . R 1 . .
H H18C 0.5628 0.1364 0.0932 0.046 Uiso calc U . R 1 . .
C C19 0.2762(4) -0.0031(3) 0.0978(2) 0.0274(7) Uani d . . . 1 . .
H H19A 0.2999 0.0088 0.0436 0.041 Uiso calc U . R 1 . .
H H19B 0.2014 -0.0868 0.0888 0.041 Uiso calc U . R 1 . .
H H19C 0.3699 -0.0011 0.1288 0.041 Uiso calc U . R 1 . .
C C20 0.0034(4) 0.1137(3) 0.1073(2) 0.0278(7) Uani d . . . 1 . .
H H20A -0.0446 0.1771 0.1429 0.042 Uiso calc U . R 1 . .
H H20B -0.0615 0.0259 0.0986 0.042 Uiso calc U . R 1 . .
H H20C 0.0157 0.1294 0.0532 0.042 Uiso calc U . R 1 . .
C C21 0.1642(5) 0.1000(3) 0.2616(2) 0.0305(8) Uani d . . . 1 . .
H H21A 0.2586 0.1413 0.2994 0.046 Uiso calc U . R 1 . .
H H21B 0.1365 0.0064 0.2529 0.046 Uiso calc U . R 1 . .
H H21C 0.0815 0.1365 0.2862 0.046 Uiso calc U . R 1 . .
O O1 0.8315(8) 1.0098(7) 0.4991(4) 0.0519(16) Uani d U P . 0.5 A -1
C C22 0.9143(12) 1.0239(11) 0.4323(7) 0.047(2) Uani d U P . 0.5 A -1
H H22A 0.9514 1.1167 0.4365 0.056 Uiso calc U P R 0.5 A -1
H H22B 0.8497 0.9774 0.3786 0.056 Uiso calc U P R 0.5 A -1
C C23 1.0532(18) 0.9640(12) 0.4378(9) 0.041(2) Uani d U P . 0.5 A -1
H H23A 1.0315 0.874 0.3994 0.049 Uiso calc U P R 0.5 A -1
H H23B 1.1478 1.0168 0.4239 0.049 Uiso calc U P R 0.5 A -1
C C24 1.0672(12) 0.9668(11) 0.5241(6) 0.046(2) Uani d U P . 0.5 A -1
H H24A 1.0793 0.8829 0.5277 0.055 Uiso calc U P R 0.5 A -1
H H24B 1.1572 1.0366 0.5555 0.055 Uiso calc U P R 0.5 A -1
C C25 0.929(2) 0.9907(14) 0.5575(11) 0.052(3) Uani d U P . 0.5 A -1
H H25A 0.8748 0.9161 0.5752 0.063 Uiso calc U P R 0.5 A -1
H H25B 0.9555 1.0686 0.6076 0.063 Uiso calc U P R 0.5 A -1
Cl Cl1 0.12094(8) 0.61725(7) 0.44073(5) 0.02057(14) Uani d . . . 1 . .
Cl Cl2 -0.13332(8) 0.31477(7) 0.30910(5) 0.02145(14) Uani d . . . 1 . .
Ge Ge1 0.27016(3) 0.41444(3) 0.25883(2) 0.00970(6) Uani d . . . 1 . .
N N1 0.4514(2) 0.5612(2) 0.30268(14) 0.0120(4) Uani d . . . 1 . .
N N2 0.2643(3) 0.5650(2) 0.22217(14) 0.0120(4) Uani d . . . 1 . .
N N3 0.3154(3) 0.2854(2) 0.17212(14) 0.0139(4) Uani d . . . 1 . .
Si Si1 0.44599(9) 0.30771(8) 0.09882(5) 0.01612(15) Uani d . . . 1 . .
Si Si2 0.19466(10) 0.13033(8) 0.15904(5) 0.01748(15) Uani d . . . 1 . .
Sn Sn1 0.10733(2) 0.38395(2) 0.39783(2) 0.01393(5) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.479(3) ?
C1 C4 . 1.526(4) ?
C1 C3 . 1.528(4) ?
C1 C2 . 1.531(4) ?
C5 N2 . 1.337(3) ?
C5 N1 . 1.340(3) ?
C5 C6 . 1.489(4) ?
C5 Ge1 . 2.414(3) ?
C6 C7 . 1.390(4) ?
C6 C11 . 1.396(4) ?
C7 C8 . 1.387(4) ?
C8 C9 . 1.381(5) ?
C9 C10 . 1.384(5) ?
C10 C11 . 1.391(4) ?
C12 N2 . 1.482(3) ?
C12 C14 . 1.522(4) ?
C12 C15 . 1.526(4) ?
C12 C13 . 1.528(4) ?
C16 Si1 . 1.861(3) ?
C17 Si1 . 1.875(3) ?
C18 Si1 . 1.872(3) ?
C19 Si2 . 1.869(3) ?
C20 Si2 . 1.865(3) ?
C21 Si2 . 1.868(3) ?
O1 C22 . 1.391(11) ?
O1 C25 . 1.406(18) ?
C22 C23 . 1.577(19) ?
C23 C24 . 1.446(17) ?
C24 C25 . 1.43(2) ?
Cl1 Sn1 . 2.4633(8) ?
Cl2 Sn1 . 2.4361(7) ?
Ge1 N3 . 1.856(2) ?
Ge1 N1 . 1.961(2) ?
Ge1 N2 . 1.970(2) ?
Ge1 Sn1 . 2.8520(3) ?
N3 Si1 . 1.755(2) ?
N3 Si2 . 1.758(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C4 . . 110.5(2) ?
N1 C1 C3 . . 112.4(2) ?
C4 C1 C3 . . 110.1(2) ?
N1 C1 C2 . . 104.9(2) ?
C4 C1 C2 . . 109.3(2) ?
C3 C1 C2 . . 109.4(2) ?
N2 C5 N1 . . 107.9(2) ?
N2 C5 C6 . . 126.4(2) ?
N1 C5 C6 . . 125.7(2) ?
N2 C5 Ge1 . . 54.65(13) ?
N1 C5 Ge1 . . 54.30(13) ?
C6 C5 Ge1 . . 170.78(19) ?
C7 C6 C11 . . 119.5(3) ?
C7 C6 C5 . . 120.7(2) ?
C11 C6 C5 . . 119.8(3) ?
C8 C7 C6 . . 120.0(3) ?
C9 C8 C7 . . 120.5(3) ?
C8 C9 C10 . . 120.0(3) ?
C9 C10 C11 . . 120.0(3) ?
C10 C11 C6 . . 120.0(3) ?
N2 C12 C14 . . 112.2(2) ?
N2 C12 C15 . . 105.4(2) ?
C14 C12 C15 . . 109.1(3) ?
N2 C12 C13 . . 110.4(2) ?
C14 C12 C13 . . 110.5(3) ?
C15 C12 C13 . . 109.1(3) ?
C22 O1 C25 . . 107.4(10) ?
O1 C22 C23 . . 106.1(9) ?
C24 C23 C22 . . 103.5(11) ?
C25 C24 C23 . . 106.4(12) ?
O1 C25 C24 . . 112.1(12) ?
N3 Ge1 N1 . . 110.75(10) ?
N3 Ge1 N2 . . 110.36(10) ?
N1 Ge1 N2 . . 66.81(9) ?
N3 Ge1 C5 . . 119.28(9) ?
N1 Ge1 C5 . . 33.70(9) ?
N2 Ge1 C5 . . 33.62(9) ?
N3 Ge1 Sn1 . . 127.50(7) ?
N1 Ge1 Sn1 . . 107.11(7) ?
N2 Ge1 Sn1 . . 117.38(7) ?
C5 Ge1 Sn1 . . 112.51(6) ?
C5 N1 C1 . . 131.5(2) ?
C5 N1 Ge1 . . 92.01(16) ?
C1 N1 Ge1 . . 133.36(17) ?
C5 N2 C12 . . 131.3(2) ?
C5 N2 Ge1 . . 91.73(16) ?
C12 N2 Ge1 . . 134.94(18) ?
Si1 N3 Si2 . . 119.67(13) ?
Si1 N3 Ge1 . . 126.60(14) ?
Si2 N3 Ge1 . . 113.26(13) ?
N3 Si1 C16 . . 114.65(13) ?
N3 Si1 C18 . . 111.06(15) ?
C16 Si1 C18 . . 105.41(16) ?
N3 Si1 C17 . . 109.72(14) ?
C16 Si1 C17 . . 105.60(15) ?
C18 Si1 C17 . . 110.18(17) ?
N3 Si2 C20 . . 110.31(14) ?
N3 Si2 C21 . . 111.54(14) ?
C20 Si2 C21 . . 107.58(18) ?
N3 Si2 C19 . . 112.82(14) ?
C20 Si2 C19 . . 109.57(16) ?
C21 Si2 C19 . . 104.77(16) ?
Cl2 Sn1 Cl1 . . 95.69(3) ?
Cl2 Sn1 Ge1 . . 89.76(2) ?
Cl1 Sn1 Ge1 . . 88.751(19) ?

####################################################################### 
# 
# 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_scw935
_database_code_depnum_ccdc_archive 'CCDC 1451913'
_audit_update_record             
;
2016-08-19 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H41 Br2 N3 Pb Si3'
_chemical_formula_iupac          ?
_chemical_formula_weight         786.85

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.0430(8)
_cell_length_b                   17.9127(12)
_cell_length_c                   15.2372(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.423(3)
_cell_angle_gamma                90
_cell_volume                     3013.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5905
_cell_measurement_theta_min      2.2739
_cell_measurement_theta_max      25.9911
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528

_exptl_absorpt_coefficient_mu    8.384
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_T_max  0.31

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            43279
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_full        28.78
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             7806
_reflns_number_gt                5732
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0760
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.006
_refine_ls_number_reflns         7806
_refine_ls_number_parameters     283
_refine_ls_number_restraints     36
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+1.2976P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.310
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb1 0.85398(2) 0.51300(2) 0.56925(2) 0.01419(6) Uani d . . . 1 . .
Br Br1 1.05793(5) 0.55931(3) 0.66008(3) 0.02097(13) Uani d . . . 1 . .
Br Br2 0.69459(5) 0.60274(3) 0.65234(4) 0.02716(15) Uani d . . . 1 . .
Si Si1 0.81311(13) 0.39294(6) 0.68294(8) 0.0082(3) Uani d . . . 1 . .
Si Si2 0.66887(14) 0.25304(7) 0.73626(10) 0.0158(3) Uani d . . . 1 . .
Si Si3 0.56726(13) 0.36329(7) 0.60242(9) 0.0149(3) Uani d . . . 1 . .
C C1 1.0380(5) 0.3039(2) 0.6377(3) 0.0116(11) Uani d . . . 1 . .
C C2 1.0588(5) 0.2234(2) 0.6667(3) 0.0229(13) Uani d . . . 1 . .
H H2A 0.9806 0.1983 0.6725 0.034 Uiso calc U . R 1 . .
H H2B 1.1027 0.2229 0.7234 0.034 Uiso calc U . R 1 . .
H H2C 1.1066 0.1973 0.6229 0.034 Uiso calc U . R 1 . .
C C3 0.9752(5) 0.3043(3) 0.5486(3) 0.0204(12) Uani d . . . 1 . .
H H3A 0.8949 0.2815 0.553 0.031 Uiso calc U . R 1 . .
H H3B 1.0234 0.2757 0.5072 0.031 Uiso calc U . R 1 . .
H H3C 0.9667 0.3558 0.5278 0.031 Uiso calc U . R 1 . .
C C4 1.1593(5) 0.3433(3) 0.6320(3) 0.0203(12) Uani d . . . 1 . .
H H4A 1.146 0.3968 0.6228 0.03 Uiso calc U . R 1 . .
H H4B 1.2042 0.3228 0.5829 0.03 Uiso calc U . R 1 . .
H H4C 1.206 0.3356 0.6868 0.03 Uiso calc U . R 1 . .
C C5 0.9753(5) 0.3758(2) 0.7760(3) 0.0101(10) Uani d . . . 1 . .
C C6 1.0901(4) 0.3744(3) 0.8296(3) 0.0111(10) Uani d U . . 1 . .
C C7 1.1254(5) 0.3080(3) 0.8692(3) 0.0165(11) Uani d U . . 1 . .
H H7 1.0769 0.2645 0.8621 0.02 Uiso calc U . R 1 . .
C C8 1.2321(5) 0.3053(3) 0.9194(3) 0.0240(13) Uani d U . . 1 . .
H H8 1.2551 0.2602 0.948 0.029 Uiso calc U . R 1 . .
C C9 1.3048(5) 0.3675(3) 0.9279(3) 0.0221(12) Uani d U . . 1 . .
H H9 1.3781 0.365 0.9618 0.027 Uiso calc U . R 1 . .
C C10 1.2707(5) 0.4344(3) 0.8866(3) 0.0199(12) Uani d U . . 1 . .
H H10 1.3209 0.4773 0.892 0.024 Uiso calc U . R 1 . .
C C11 1.1632(5) 0.4374(3) 0.8380(3) 0.0156(11) Uani d U . . 1 . .
H H11 1.1392 0.4827 0.8102 0.019 Uiso calc U . R 1 . .
C C12 0.8333(4) 0.4540(2) 0.8724(3) 0.0102(10) Uani d . . . 1 . .
C C13 0.6964(5) 0.4538(3) 0.8695(3) 0.0203(12) Uani d . . . 1 . .
H H13A 0.6664 0.4837 0.9182 0.03 Uiso calc U . R 1 . .
H H13B 0.667 0.4024 0.8746 0.03 Uiso calc U . R 1 . .
H H13C 0.6672 0.4752 0.8137 0.03 Uiso calc U . R 1 . .
C C14 0.8788(5) 0.5348(2) 0.8659(3) 0.0176(12) Uani d . . . 1 . .
H H14A 0.8549 0.5555 0.8085 0.026 Uiso calc U . R 1 . .
H H14B 0.9673 0.5355 0.8725 0.026 Uiso calc U . R 1 . .
H H14C 0.8433 0.5648 0.9124 0.026 Uiso calc U . R 1 . .
C C15 0.8802(5) 0.4183(3) 0.9580(3) 0.0189(12) Uani d . . . 1 . .
H H15A 0.844 0.4436 1.008 0.028 Uiso calc U . R 1 . .
H H15B 0.9685 0.4232 0.9622 0.028 Uiso calc U . R 1 . .
H H15C 0.8581 0.3654 0.9587 0.028 Uiso calc U . R 1 . .
C C16 0.7778(5) 0.2430(3) 0.8300(3) 0.0227(13) Uani d . . . 1 . .
H H16A 0.8605 0.2417 0.8082 0.034 Uiso calc U . R 1 . .
H H16B 0.7611 0.1966 0.8615 0.034 Uiso calc U . R 1 . .
H H16C 0.7693 0.2855 0.87 0.034 Uiso calc U . R 1 . .
C C17 0.6880(5) 0.1677(3) 0.6661(4) 0.0286(15) Uani d . . . 1 . .
H H17A 0.6171 0.162 0.6267 0.043 Uiso calc U . R 1 . .
H H17B 0.696 0.1235 0.7037 0.043 Uiso calc U . R 1 . .
H H17C 0.7609 0.1731 0.6312 0.043 Uiso calc U . R 1 . .
C C18 0.5172(5) 0.2539(3) 0.7864(4) 0.0269(14) Uani d . . . 1 . .
H H18A 0.5118 0.2964 0.8267 0.04 Uiso calc U . R 1 . .
H H18B 0.5053 0.2074 0.8189 0.04 Uiso calc U . R 1 . .
H H18C 0.4544 0.2584 0.7401 0.04 Uiso calc U . R 1 . .
C C19 0.4884(5) 0.2799(3) 0.5547(4) 0.0273(14) Uani d . . . 1 . .
H H19A 0.5455 0.2509 0.5202 0.041 Uiso calc U . R 1 . .
H H19B 0.4206 0.2962 0.5168 0.041 Uiso calc U . R 1 . .
H H19C 0.4578 0.2488 0.6023 0.041 Uiso calc U . R 1 . .
C C20 0.4603(5) 0.4241(3) 0.6627(4) 0.0252(13) Uani d . . . 1 . .
H H20A 0.4336 0.3981 0.7153 0.038 Uiso calc U . R 1 . .
H H20B 0.39 0.4356 0.6246 0.038 Uiso calc U . R 1 . .
H H20C 0.5013 0.4706 0.6797 0.038 Uiso calc U . R 1 . .
C C21 0.6177(5) 0.4156(3) 0.5042(3) 0.0216(13) Uani d . . . 1 . .
H H21A 0.63 0.4682 0.5196 0.032 Uiso calc U . R 1 . .
H H21B 0.5557 0.4117 0.4572 0.032 Uiso calc U . R 1 . .
H H21C 0.6939 0.3943 0.484 0.032 Uiso calc U . R 1 . .
N N1 0.9561(4) 0.34252(19) 0.6977(2) 0.0087(9) Uani d . . . 1 . .
N N2 0.8720(4) 0.41028(19) 0.7951(2) 0.0097(9) Uani d . . . 1 . .
N N3 0.6897(4) 0.3358(2) 0.6737(2) 0.0103(9) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 Br2 . 2.7194(6) ?
Pb1 Br1 . 2.7425(6) ?
Pb1 Si1 . 2.8051(13) ?
Si1 N3 . 1.707(4) ?
Si1 N1 . 1.829(4) ?
Si1 N2 . 1.839(4) ?
Si1 C5 . 2.278(5) ?
Si2 N3 . 1.780(4) ?
Si2 C16 . 1.853(5) ?
Si2 C18 . 1.859(6) ?
Si2 C17 . 1.881(5) ?
Si3 N3 . 1.783(4) ?
Si3 C21 . 1.863(5) ?
Si3 C20 . 1.865(6) ?
Si3 C19 . 1.868(5) ?
C1 N1 . 1.474(6) ?
C1 C3 . 1.508(6) ?
C1 C4 . 1.518(7) ?
C1 C2 . 1.524(6) ?
C5 N2 . 1.336(6) ?
C5 N1 . 1.347(5) ?
C5 C6 . 1.491(6) ?
C6 C7 . 1.385(6) ?
C6 C11 . 1.392(6) ?
C7 C8 . 1.389(7) ?
C8 C9 . 1.378(7) ?
C9 C10 . 1.401(7) ?
C10 C11 . 1.385(6) ?
C12 N2 . 1.486(6) ?
C12 C13 . 1.511(7) ?
C12 C15 . 1.531(6) ?
C12 C14 . 1.536(6) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br2 Pb1 Br1 . . 96.847(18) ?
Br2 Pb1 Si1 . . 92.85(3) ?
Br1 Pb1 Si1 . . 93.61(3) ?
N3 Si1 N1 . . 113.52(18) ?
N3 Si1 N2 . . 116.13(19) ?
N1 Si1 N2 . . 71.65(17) ?
N3 Si1 C5 . . 125.74(18) ?
N1 Si1 C5 . . 36.24(16) ?
N2 Si1 C5 . . 35.91(17) ?
N3 Si1 Pb1 . . 123.32(13) ?
N1 Si1 Pb1 . . 107.62(13) ?
N2 Si1 Pb1 . . 112.69(12) ?
C5 Si1 Pb1 . . 110.58(13) ?
N3 Si2 C16 . . 113.8(2) ?
N3 Si2 C18 . . 110.1(2) ?
C16 Si2 C18 . . 105.0(3) ?
N3 Si2 C17 . . 110.8(2) ?
C16 Si2 C17 . . 106.2(2) ?
C18 Si2 C17 . . 110.8(3) ?
N3 Si3 C21 . . 113.0(2) ?
N3 Si3 C20 . . 110.0(2) ?
C21 Si3 C20 . . 107.9(2) ?
N3 Si3 C19 . . 110.8(2) ?
C21 Si3 C19 . . 103.6(2) ?
C20 Si3 C19 . . 111.4(3) ?
N1 C1 C3 . . 106.3(4) ?
N1 C1 C4 . . 111.9(4) ?
C3 C1 C4 . . 109.5(4) ?
N1 C1 C2 . . 110.8(4) ?
C3 C1 C2 . . 109.1(4) ?
C4 C1 C2 . . 109.2(4) ?
N2 C5 N1 . . 106.3(4) ?
N2 C5 C6 . . 127.5(4) ?
N1 C5 C6 . . 126.2(4) ?
N2 C5 Si1 . . 53.8(2) ?
N1 C5 Si1 . . 53.4(2) ?
C6 C5 Si1 . . 171.2(4) ?
C7 C6 C11 . . 119.9(5) ?
C7 C6 C5 . . 118.7(4) ?
C11 C6 C5 . . 121.3(4) ?
C6 C7 C8 . . 119.7(5) ?
C9 C8 C7 . . 120.5(5) ?
C8 C9 C10 . . 120.0(5) ?
C11 C10 C9 . . 119.4(5) ?
C10 C11 C6 . . 120.4(5) ?
N2 C12 C13 . . 106.4(4) ?
N2 C12 C15 . . 111.0(4) ?
C13 C12 C15 . . 110.0(4) ?
N2 C12 C14 . . 110.1(4) ?
C13 C12 C14 . . 109.2(4) ?
C15 C12 C14 . . 110.1(4) ?
C5 N1 C1 . . 132.2(4) ?
C5 N1 Si1 . . 90.4(3) ?
C1 N1 Si1 . . 134.2(3) ?
C5 N2 C12 . . 132.8(4) ?
C5 N2 Si1 . . 90.2(3) ?
C12 N2 Si1 . . 136.4(3) ?
Si1 N3 Si2 . . 124.7(2) ?
Si1 N3 Si3 . . 118.4(2) ?
Si2 N3 Si3 . . 116.7(2) ?

####################################################################### 
# 
# 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_scw929
_database_code_depnum_ccdc_archive 'CCDC 1451912'
_audit_update_record             
;
2016-08-19 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H49 Cl2 N3 Si3 Sn'
_chemical_formula_iupac          ?
_chemical_formula_weight         701.56

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4822(13)
_cell_length_b                   12.7267(14)
_cell_length_c                   26.832(3)
_cell_angle_alpha                90.404(3)
_cell_angle_beta                 90.567(3)
_cell_angle_gamma                102.754(3)
_cell_volume                     3490.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4420
_cell_measurement_theta_min      2.2495
_cell_measurement_theta_max      20.9743
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456

_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.87

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            58186
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_full        28.48
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35

_refine_special_details          
;
;

_reflns_number_total             17417
_reflns_number_gt                10069
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1655
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.037
_refine_ls_number_reflns         17417
_refine_ls_number_parameters     774
_refine_ls_number_restraints     670
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+18.0240P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.099
_refine_diff_density_min         -2.117
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6466(7) 0.2492(5) 0.2784(2) 0.0244(14) Uani d . . . 1.0 . .
C C2 0.7075(9) 0.1509(6) 0.2741(3) 0.048(2) Uani d . . . 1.0 . .
H H2A 0.8009 0.1719 0.2825 0.071 Uiso calc U . R 1.0 . .
H H2B 0.6966 0.1227 0.2399 0.071 Uiso calc U . R 1.0 . .
H H2C 0.664 0.0952 0.2971 0.071 Uiso calc U . R 1.0 . .
C C3 0.5040(7) 0.2181(7) 0.2613(3) 0.0408(19) Uani d . . . 1.0 . .
H H3A 0.4584 0.1555 0.2801 0.061 Uiso calc U . R 1.0 . .
H H3B 0.4998 0.2002 0.2257 0.061 Uiso calc U . R 1.0 . .
H H3C 0.4622 0.2787 0.2672 0.061 Uiso calc U . R 1.0 . .
C C4 0.7194(8) 0.3399(6) 0.2462(3) 0.045(2) Uani d . . . 1.0 . .
H H4A 0.6791 0.4022 0.2493 0.067 Uiso calc U . R 1.0 . .
H H4B 0.7151 0.3159 0.2113 0.067 Uiso calc U . R 1.0 . .
H H4C 0.811 0.3604 0.2572 0.067 Uiso calc U . R 1.0 . .
C C5 0.6237(6) 0.2467(6) 0.3743(2) 0.0245(15) Uani d . . . 1.0 . .
C C6 0.5639(7) 0.1302(5) 0.3832(2) 0.0271(15) Uani d . . . 1.0 . .
C C7 0.4326(7) 0.0881(6) 0.3751(3) 0.0309(16) Uani d . . . 1.0 . .
H H7 0.3769 0.1334 0.3644 0.037 Uiso calc U . R 1.0 . .
C C8 0.3824(8) -0.0202(6) 0.3827(3) 0.042(2) Uani d . . . 1.0 . .
H H8 0.2918 -0.0492 0.3771 0.05 Uiso calc U . R 1.0 . .
C C9 0.4622(10) -0.0871(7) 0.3983(3) 0.055(3) Uani d . . . 1.0 . .
H H9 0.4267 -0.1616 0.4032 0.065 Uiso calc U . R 1.0 . .
C C10 0.5930(10) -0.0453(7) 0.4066(3) 0.053(2) Uani d . . . 1.0 . .
H H10 0.6483 -0.091 0.4172 0.064 Uiso calc U . R 1.0 . .
C C11 0.6448(8) 0.0645(6) 0.3995(3) 0.0390(19) Uani d . . . 1.0 . .
H H11 0.735 0.0939 0.4058 0.047 Uiso calc U . R 1.0 . .
C C12 0.6239(6) 0.3293(5) 0.4624(2) 0.0230(14) Uani d . . . 1.0 . .
C C13 0.4855(7) 0.2727(7) 0.4756(3) 0.044(2) Uani d . . . 1.0 . .
H H13A 0.4231 0.3038 0.4564 0.066 Uiso calc U . R 1.0 . .
H H13B 0.4719 0.2821 0.5113 0.066 Uiso calc U . R 1.0 . .
H H13C 0.4722 0.1958 0.4677 0.066 Uiso calc U . R 1.0 . .
C C14 0.6477(7) 0.4484(6) 0.4760(3) 0.0327(17) Uani d . . . 1.0 . .
H H14A 0.7371 0.4842 0.4672 0.049 Uiso calc U . R 1.0 . .
H H14B 0.6357 0.4564 0.5119 0.049 Uiso calc U . R 1.0 . .
H H14C 0.5855 0.4814 0.4577 0.049 Uiso calc U . R 1.0 . .
C C15 0.7225(7) 0.2796(6) 0.4912(2) 0.0350(18) Uani d . . . 1.0 . .
H H15A 0.7071 0.2025 0.4833 0.052 Uiso calc U . R 1.0 . .
H H15B 0.712 0.2895 0.527 0.052 Uiso calc U . R 1.0 . .
H H15C 0.8115 0.3151 0.4816 0.052 Uiso calc U . R 1.0 . .
C C16 1.0744(7) 0.5088(7) 0.4231(3) 0.043(2) Uani d . . . 1.0 . .
H H16A 1.0915 0.5875 0.4208 0.064 Uiso calc U . R 1.0 . .
H H16B 1.1576 0.4859 0.4254 0.064 Uiso calc U . R 1.0 . .
H H16C 1.0225 0.4853 0.4528 0.064 Uiso calc U . R 1.0 . .
C C17 0.9462(7) 0.3002(6) 0.3774(3) 0.0355(18) Uani d . . . 1.0 . .
H H17A 0.8905 0.2837 0.4067 0.053 Uiso calc U . R 1.0 . .
H H17B 1.0283 0.2771 0.3832 0.053 Uiso calc U . R 1.0 . .
H H17C 0.901 0.2621 0.3482 0.053 Uiso calc U . R 1.0 . .
C C18 1.0827(7) 0.4686(6) 0.3090(3) 0.0377(19) Uani d . . . 1.0 . .
H H18A 1.0289 0.4832 0.2809 0.057 Uiso calc U . R 1.0 . .
H H18B 1.1157 0.4039 0.3018 0.057 Uiso calc U . R 1.0 . .
H H18C 1.1566 0.5301 0.3142 0.057 Uiso calc U . R 1.0 . .
C C19 1.0333(8) 0.7103(7) 0.3358(4) 0.054(2) Uani d . . . 1.0 . .
H H19A 1.0945 0.6932 0.3607 0.081 Uiso calc U . R 1.0 . .
H H19B 1.0413 0.7885 0.335 0.081 Uiso calc U . R 1.0 . .
H H19C 1.0537 0.6847 0.3029 0.081 Uiso calc U . R 1.0 . .
C C20 0.8211(8) 0.7004(6) 0.4126(3) 0.043(2) Uani d . . . 1.0 . .
H H20A 0.7278 0.6744 0.4193 0.064 Uiso calc U . R 1.0 . .
H H20B 0.8414 0.7792 0.4106 0.064 Uiso calc U . R 1.0 . .
H H20C 0.8728 0.6783 0.4396 0.064 Uiso calc U . R 1.0 . .
C C21 0.7580(8) 0.6754(6) 0.3012(3) 0.046(2) Uani d . . . 1.0 . .
H H21A 0.7373 0.6148 0.2776 0.069 Uiso calc U . R 1.0 . .
H H21B 0.8054 0.7397 0.284 0.069 Uiso calc U . R 1.0 . .
H H21C 0.6768 0.6893 0.3148 0.069 Uiso calc U . R 1.0 . .
C C22 0.4278(7) 0.7933(6) 0.0397(2) 0.0334(17) Uani d . . . 1.0 . .
C C23 0.3815(10) 0.6811(7) 0.0172(3) 0.060(3) Uani d . . . 1.0 . .
H H23A 0.3936 0.6843 -0.019 0.091 Uiso calc U . R 1.0 . .
H H23B 0.2886 0.6542 0.0244 0.091 Uiso calc U . R 1.0 . .
H H23C 0.4324 0.6326 0.0316 0.091 Uiso calc U . R 1.0 . .
C C24 0.3518(10) 0.8686(8) 0.0160(3) 0.064(3) Uani d . . . 1.0 . .
H H24A 0.365 0.8699 -0.0201 0.095 Uiso calc U . R 1.0 . .
H H24B 0.3827 0.9413 0.0299 0.095 Uiso calc U . R 1.0 . .
H H24C 0.2585 0.8432 0.023 0.095 Uiso calc U . R 1.0 . .
C C25 0.5732(9) 0.8317(9) 0.0316(3) 0.063(3) Uani d . . . 1.0 . .
H H25A 0.6203 0.785 0.0497 0.094 Uiso calc U . R 1.0 . .
H H25B 0.6019 0.9059 0.044 0.094 Uiso calc U . R 1.0 . .
H H25C 0.5917 0.8292 -0.004 0.094 Uiso calc U . R 1.0 . .
C C26 0.4162(6) 0.8527(5) 0.1315(2) 0.0236(14) Uani d . . . 1.0 . .
C C27 0.4616(8) 0.9705(6) 0.1283(2) 0.0315(17) Uani d . . . 1.0 . .
C C28 0.3727(8) 1.0339(6) 0.1195(3) 0.0390(19) Uani d . . . 1.0 . .
H H28 0.2823 1.0013 0.1161 0.047 Uiso calc U . R 1.0 . .
C C29 0.4147(10) 1.1463(6) 0.1155(3) 0.047(2) Uani d . . . 1.0 . .
H H29 0.3529 1.1895 0.1096 0.056 Uiso calc U . R 1.0 . .
C C30 0.5463(10) 1.1937(6) 0.1201(3) 0.050(2) Uani d . . . 1.0 . .
H H30 0.5754 1.2696 0.1173 0.059 Uiso calc U . R 1.0 . .
C C31 0.6353(9) 1.1301(6) 0.1289(3) 0.044(2) Uani d . . . 1.0 . .
H H31 0.7258 1.1626 0.132 0.052 Uiso calc U . R 1.0 . .
C C32 0.5936(8) 1.0194(6) 0.1332(3) 0.0360(18) Uani d . . . 1.0 . .
H H32 0.6556 0.9767 0.1396 0.043 Uiso calc U . R 1.0 . .
C C33 0.3821(7) 0.8267(6) 0.2264(2) 0.0286(16) Uani d . . . 1.0 . .
C C34 0.3258(8) 0.7251(6) 0.2541(3) 0.042(2) Uani d . . . 1.0 . .
H H34A 0.2364 0.6954 0.2421 0.063 Uiso calc U . R 1.0 . .
H H34B 0.3245 0.7411 0.2898 0.063 Uiso calc U . R 1.0 . .
H H34C 0.3797 0.6724 0.2483 0.063 Uiso calc U . R 1.0 . .
C C35 0.3040(11) 0.9108(7) 0.2360(3) 0.064(3) Uani d . . . 1.0 . .
H H35A 0.341 0.9758 0.2171 0.097 Uiso calc U . R 1.0 . .
H H35B 0.3072 0.9285 0.2717 0.097 Uiso calc U . R 1.0 . .
H H35C 0.2129 0.8828 0.2255 0.097 Uiso calc U . R 1.0 . .
C C36 0.5232(8) 0.8688(8) 0.2438(3) 0.058(3) Uani d . . . 1.0 . .
H H36A 0.5746 0.8153 0.236 0.087 Uiso calc U . R 1.0 . .
H H36B 0.5254 0.8821 0.2798 0.087 Uiso calc U . R 1.0 . .
H H36C 0.5602 0.9362 0.2266 0.087 Uiso calc U . R 1.0 . .
C C37 0.0922(8) 0.7841(6) 0.1207(3) 0.045(2) Uani d . . . 1.0 . .
H H37A 0.1334 0.8171 0.1516 0.067 Uiso calc U . R 1.0 . .
H H37B 0.008 0.8043 0.1157 0.067 Uiso calc U . R 1.0 . .
H H37C 0.1494 0.8096 0.0925 0.067 Uiso calc U . R 1.0 . .
C C38 -0.0168(8) 0.5807(8) 0.0654(3) 0.052(2) Uani d . . . 1.0 . .
H H38A 0.0393 0.6089 0.0373 0.077 Uiso calc U . R 1.0 . .
H H38B -0.1003 0.6029 0.0622 0.077 Uiso calc U . R 1.0 . .
H H38C -0.0327 0.5019 0.0653 0.077 Uiso calc U . R 1.0 . .
C C39 -0.0425(7) 0.5975(7) 0.1794(3) 0.042(2) Uani d . . . 1.0 . .
H H39A -0.1064 0.5303 0.1721 0.063 Uiso calc U . R 1.0 . .
H H39B -0.0886 0.6551 0.1864 0.063 Uiso calc U . R 1.0 . .
H H39C 0.0106 0.5876 0.2085 0.063 Uiso calc U . R 1.0 . .
C C40 0.2422(8) 0.4055(7) 0.0669(3) 0.046(2) Uani d . . . 1.0 . .
H H40A 0.1841 0.4271 0.042 0.07 Uiso calc U . R 1.0 . .
H H40B 0.2325 0.3271 0.0655 0.07 Uiso calc U . R 1.0 . .
H H40C 0.333 0.4409 0.0599 0.07 Uiso calc U . R 1.0 . .
C C41 0.0301(8) 0.3687(7) 0.1456(3) 0.050(2) Uani d . . . 1.0 . .
H H41A 0.0137 0.3793 0.181 0.075 Uiso calc U . R 1.0 . .
H H41B 0.0231 0.2919 0.1389 0.075 Uiso calc U . R 1.0 . .
H H41C -0.0346 0.3947 0.1253 0.075 Uiso calc U . R 1.0 . .
C C42 0.3067(8) 0.4002(6) 0.1769(3) 0.044(2) Uani d . . . 1.0 . .
H H42A 0.3974 0.4185 0.1656 0.066 Uiso calc U . R 1.0 . .
H H42B 0.2791 0.322 0.181 0.066 Uiso calc U . R 1.0 . .
H H42C 0.3003 0.4362 0.2089 0.066 Uiso calc U . R 1.0 . .
Cl Cl1 0.44943(19) 0.62190(15) 0.38845(7) 0.0367(4) Uani d . . . 1.0 . .
Cl Cl2 0.32743(17) 0.33810(15) 0.36396(8) 0.0393(5) Uani d . . . 1.0 . .
Cl Cl3 0.72042(18) 0.77748(15) 0.14517(8) 0.0428(5) Uani d . . . 1.0 . .
Cl Cl4 0.6113(2) 0.51034(19) 0.08843(9) 0.0545(6) Uani d . . . 1.0 . .
N N1 0.6591(5) 0.2922(4) 0.32966(18) 0.0196(11) Uani d . . . 1.0 . .
N N2 0.6484(5) 0.3272(4) 0.40801(18) 0.0183(11) Uani d . . . 1.0 . .
N N3 0.8397(5) 0.5004(4) 0.35820(19) 0.0226(12) Uani d . . . 1.0 . .
N N4 0.3974(6) 0.7807(5) 0.09405(19) 0.0272(13) Uani d . . . 1.0 . .
N N5 0.3760(5) 0.7947(4) 0.17233(19) 0.0244(12) Uani d . . . 1.0 . .
N N6 0.2115(5) 0.5869(5) 0.1328(2) 0.0277(13) Uani d . . . 1.0 . .
C C43 0.020(2) 0.0471(16) 0.1857(8) 0.065(5) Uani d U P . 0.509(9) A 1
H H43A -0.043 0.0868 0.1724 0.097 Uiso calc U P R 0.509(9) A 1
H H43B 0.0004 -0.0262 0.1718 0.097 Uiso calc U P R 0.509(9) A 1
H H43C 0.1086 0.084 0.1764 0.097 Uiso calc U P R 0.509(9) A 1
C C44 0.0101(12) 0.0422(10) 0.2425(4) 0.050(3) Uani d U P G 0.509(9) A 1
C C45 0.1005(10) 0.1045(9) 0.2750(5) 0.061(3) Uani d U P G 0.509(9) A 1
H H45 0.1731 0.1552 0.2623 0.074 Uiso calc U P R 0.509(9) A 1
C C46 0.0847(12) 0.0928(10) 0.3262(5) 0.061(3) Uani d U P G 0.509(9) A 1
H H46 0.1465 0.1354 0.3484 0.073 Uiso calc U P R 0.509(9) A 1
C C47 -0.0215(13) 0.0187(11) 0.3448(4) 0.064(4) Uani d U P G 0.509(9) A 1
H H47 -0.0322 0.0106 0.3798 0.077 Uiso calc U P R 0.509(9) A 1
C C48 -0.1118(11) -0.0437(9) 0.3123(5) 0.052(3) Uani d U P G 0.509(9) A 1
H H48 -0.1844 -0.0944 0.325 0.063 Uiso calc U P R 0.509(9) A 1
C C49 -0.0960(11) -0.0320(9) 0.2611(4) 0.051(3) Uani d U P G 0.509(9) A 1
H H49 -0.1578 -0.0746 0.2388 0.061 Uiso calc U P R 0.509(9) A 1
C C43A -0.061(2) -0.0075(18) 0.3472(8) 0.067(5) Uani d U P . 0.491(9) A 2
H H43D 0.0018 -0.0406 0.365 0.1 Uiso calc U P R 0.491(9) A 2
H H43E -0.1456 -0.0592 0.3446 0.1 Uiso calc U P R 0.491(9) A 2
H H43F -0.0722 0.0568 0.3654 0.1 Uiso calc U P R 0.491(9) A 2
C C44A -0.0127(12) 0.0229(10) 0.2969(4) 0.054(3) Uani d U P G 0.491(9) A 2
C C45A 0.0955(12) 0.1078(10) 0.2924(4) 0.052(3) Uani d U P G 0.491(9) A 2
H H45A 0.1375 0.1431 0.3214 0.062 Uiso calc U P R 0.491(9) A 2
C C46A 0.1420(10) 0.1411(9) 0.2454(5) 0.058(4) Uani d U P G 0.491(9) A 2
H H46A 0.2159 0.1991 0.2424 0.069 Uiso calc U P R 0.491(9) A 2
C C47A 0.0804(12) 0.0894(10) 0.2030(4) 0.054(4) Uani d U P G 0.491(9) A 2
H H47A 0.1122 0.1121 0.1709 0.065 Uiso calc U P R 0.491(9) A 2
C C48A -0.0277(13) 0.0044(10) 0.2076(4) 0.059(4) Uani d U P G 0.491(9) A 2
H H48A -0.0698 -0.0309 0.1786 0.071 Uiso calc U P R 0.491(9) A 2
C C49A -0.0743(11) -0.0288(9) 0.2545(5) 0.052(3) Uani d U P G 0.491(9) A 2
H H49A -0.1482 -0.0869 0.2576 0.063 Uiso calc U P R 0.491(9) A 2
C C50 0.8421(19) 0.8608(16) 0.5319(9) 0.059(5) Uani d U P D 0.5 B -1
H H50A 0.8061 0.885 0.5624 0.088 Uiso calc U P R 0.5 B -1
H H50B 0.8809 0.7993 0.5395 0.088 Uiso calc U P R 0.5 B -1
H H50C 0.772 0.8391 0.507 0.088 Uiso calc U P R 0.5 B -1
C C51 0.9425(11) 0.9487(9) 0.5123(5) 0.041(3) Uani d U P DG 0.5 B -1
C C52 0.9172(10) 1.0502(10) 0.5051(5) 0.043(4) Uani d U P DG 0.5 B -1
H H52 0.8344 1.0635 0.5136 0.052 Uiso calc U P R 0.5 B -1
C C53 1.0130(14) 1.1323(8) 0.4855(5) 0.056(4) Uani d U P DG 0.5 B -1
H H53 0.9957 1.2017 0.4806 0.068 Uiso calc U P R 0.5 B -1
C C54 1.1342(12) 1.1128(10) 0.4731(5) 0.064(5) Uani d U P DG 0.5 B -1
H H54 1.1997 1.1689 0.4597 0.077 Uiso calc U P R 0.5 B -1
C C55 1.1595(9) 1.0113(12) 0.4803(5) 0.059(4) Uani d U P DG 0.5 B -1
H H55 1.2423 0.998 0.4718 0.071 Uiso calc U P R 0.5 B -1
C C56 1.0637(12) 0.9292(9) 0.4999(5) 0.044(4) Uani d U P DG 0.5 B -1
H H56 1.081 0.8598 0.5048 0.053 Uiso calc U P R 0.5 B -1
C C57 0.023(3) -0.1381(19) 0.9498(11) 0.124(9) Uani d U P D 0.5 C -2
H H57A -0.0543 -0.1554 0.928 0.186 Uiso calc U P R 0.5 C -2
H H57B 0.0276 -0.2008 0.9702 0.186 Uiso calc U P R 0.5 C -2
H H57C 0.1019 -0.1189 0.9294 0.186 Uiso calc U P R 0.5 C -2
C C58 0.0148(17) -0.0483(11) 0.9818(6) 0.077(4) Uani d U P DG 0.5 C -2
C C59 0.0805(15) 0.0548(12) 0.9687(5) 0.084(5) Uani d U P DG 0.5 C -2
H H59 0.1334 0.0651 0.9399 0.101 Uiso calc U P R 0.5 C -2
C C60 0.0689(15) 0.1429(10) 0.9979(6) 0.079(5) Uani d U P DG 0.5 C -2
H H60 0.1138 0.2133 0.9889 0.095 Uiso calc U P R 0.5 C -2
C C61 -0.0085(17) 0.1278(11) 1.0401(6) 0.090(6) Uani d U P DG 0.5 C -2
H H61 -0.0165 0.188 1.06 0.108 Uiso calc U P R 0.5 C -2
C C62 -0.0743(15) 0.0247(13) 1.0532(5) 0.081(5) Uani d U P DG 0.5 C -2
H H62 -0.1271 0.0144 1.0821 0.097 Uiso calc U P R 0.5 C -2
C C63 -0.0626(15) -0.0633(11) 1.0241(6) 0.074(5) Uani d U P DG 0.5 C -2
H H63 -0.1075 -0.1338 1.033 0.088 Uiso calc U P R 0.5 C -2
Si Si1 0.68273(17) 0.42589(14) 0.35852(6) 0.0191(4) Uani d . . . 1.0 . .
Si Si2 0.98208(18) 0.44704(16) 0.36630(7) 0.0259(4) Uani d . . . 1.0 . .
Si Si3 0.86147(19) 0.64233(16) 0.35278(7) 0.0281(4) Uani d . . . 1.0 . .
Si Si4 0.36587(18) 0.66856(15) 0.13767(7) 0.0220(4) Uani d . . . 1.0 . .
Si Si5 0.06537(19) 0.63479(17) 0.12470(7) 0.0306(5) Uani d . . . 1.0 . .
Si Si6 0.1986(2) 0.44577(16) 0.12986(8) 0.0296(4) Uani d . . . 1.0 . .
Sn Sn1 0.46932(4) 0.49187(4) 0.32200(2) 0.02485(12) Uani d . . . 1.0 . .
Sn Sn2 0.58315(5) 0.59963(4) 0.16754(2) 0.03009(14) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.471(8) ?
C1 C4 . 1.516(10) ?
C1 C3 . 1.524(9) ?
C1 C2 . 1.528(9) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 N2 . 1.341(8) ?
C5 N1 . 1.354(8) ?
C5 C6 . 1.498(10) ?
C5 Si1 . 2.272(7) ?
C6 C7 . 1.376(10) ?
C6 C11 . 1.387(9) ?
C7 C8 . 1.380(10) ?
C7 H7 . 0.95 ?
C8 C9 . 1.383(12) ?
C8 H8 . 0.95 ?
C9 C10 . 1.372(13) ?
C9 H9 . 0.95 ?
C10 C11 . 1.398(11) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 N2 . 1.486(8) ?
C12 C13 . 1.517(9) ?
C12 C14 . 1.522(9) ?
C12 C15 . 1.530(8) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 Si2 . 1.869(7) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 Si2 . 1.849(7) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 Si2 . 1.860(7) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 Si3 . 1.880(8) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 Si3 . 1.855(8) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 Si3 . 1.857(8) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 N4 . 1.498(8) ?
C22 C25 . 1.513(11) ?
C22 C24 . 1.514(10) ?
C22 C23 . 1.521(11) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 N4 . 1.338(8) ?
C26 N5 . 1.344(8) ?
C26 C27 . 1.472(9) ?
C26 Si4 . 2.294(6) ?
C27 C28 . 1.381(10) ?
C27 C32 . 1.391(10) ?
C28 C29 . 1.406(11) ?
C28 H28 . 0.95 ?
C29 C30 . 1.382(12) ?
C29 H29 . 0.95 ?
C30 C31 . 1.383(12) ?
C30 H30 . 0.95 ?
C31 C32 . 1.386(10) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C33 C34 . 1.502(9) ?
C33 N5 . 1.502(8) ?
C33 C35 . 1.506(10) ?
C33 C36 . 1.524(10) ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 Si5 . 1.863(8) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 Si5 . 1.856(8) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 Si5 . 1.862(7) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 Si6 . 1.852(8) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 Si6 . 1.875(8) ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 Si6 . 1.868(7) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
Cl1 Sn1 . 2.4656(19) ?
Cl2 Sn1 . 2.4674(19) ?
Cl3 Sn2 . 2.4803(19) ?
Cl4 Sn2 . 2.452(2) ?
N1 Si1 . 1.829(5) ?
N2 Si1 . 1.818(5) ?
N3 Si1 . 1.708(5) ?
N3 Si3 . 1.778(6) ?
N3 Si2 . 1.782(5) ?
N4 Si4 . 1.827(6) ?
N5 Si4 . 1.831(6) ?
N6 Si4 . 1.722(6) ?
N6 Si6 . 1.772(6) ?
N6 Si5 . 1.781(6) ?
C43 C44 . 1.53(2) ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 C45 . 1.39 ?
C44 C49 . 1.39 ?
C45 C46 . 1.39 ?
C45 H45 . 0.95 ?
C46 C47 . 1.39 ?
C46 H46 . 0.95 ?
C47 C48 . 1.39 ?
C47 H47 . 0.95 ?
C48 C49 . 1.39 ?
C48 H48 . 0.95 ?
C49 H49 . 0.95 ?
C43A C44A . 1.47(2) ?
C43A H43D . 0.98 ?
C43A H43E . 0.98 ?
C43A H43F . 0.98 ?
C44A C45A . 1.39 ?
C44A C49A . 1.39 ?
C45A C46A . 1.39 ?
C45A H45A . 0.95 ?
C46A C47A . 1.39 ?
C46A H46A . 0.95 ?
C47A C48A . 1.39 ?
C47A H47A . 0.95 ?
C48A C49A . 1.39 ?
C48A H48A . 0.95 ?
C49A H49A . 0.95 ?
C50 C51 . 1.462(17) ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.39 ?
C51 C56 . 1.39 ?
C52 C53 . 1.39 ?
C52 H52 . 0.95 ?
C53 C54 . 1.39 ?
C53 H53 . 0.95 ?
C54 C55 . 1.39 ?
C54 H54 . 0.95 ?
C55 C56 . 1.39 ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
C57 C58 . 1.444(19) ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 C59 . 1.39 ?
C58 C63 . 1.39 ?
C59 C60 . 1.39 ?
C59 H59 . 0.95 ?
C60 C61 . 1.39 ?
C60 H60 . 0.95 ?
C61 C62 . 1.39 ?
C61 H61 . 0.95 ?
C62 C63 . 1.39 ?
C62 H62 . 0.95 ?
C63 H63 . 0.95 ?
Si1 Sn1 . 2.7325(18) ?
Si4 Sn2 . 2.7304(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C4 . . 105.6(5) ?
N1 C1 C3 . . 111.6(5) ?
C4 C1 C3 . . 109.2(6) ?
N1 C1 C2 . . 110.7(5) ?
C4 C1 C2 . . 110.5(6) ?
C3 C1 C2 . . 109.2(6) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N2 C5 N1 . . 106.2(6) ?
N2 C5 C6 . . 127.6(6) ?
N1 C5 C6 . . 126.1(6) ?
N2 C5 Si1 . . 53.2(3) ?
N1 C5 Si1 . . 53.6(3) ?
C6 C5 Si1 . . 171.2(5) ?
C7 C6 C11 . . 120.2(7) ?
C7 C6 C5 . . 121.7(6) ?
C11 C6 C5 . . 118.2(6) ?
C6 C7 C8 . . 119.6(7) ?
C6 C7 H7 . . 120.2 ?
C8 C7 H7 . . 120.2 ?
C7 C8 C9 . . 120.9(8) ?
C7 C8 H8 . . 119.6 ?
C9 C8 H8 . . 119.6 ?
C10 C9 C8 . . 119.7(8) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C11 . . 120.0(8) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C6 C11 C10 . . 119.7(8) ?
C6 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
N2 C12 C13 . . 112.6(5) ?
N2 C12 C14 . . 104.8(5) ?
C13 C12 C14 . . 110.2(6) ?
N2 C12 C15 . . 110.4(5) ?
C13 C12 C15 . . 110.0(6) ?
C14 C12 C15 . . 108.6(6) ?
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 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Si2 C16 H16A . . 109.5 ?
Si2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Si2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
Si2 C17 H17A . . 109.5 ?
Si2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Si2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Si2 C18 H18A . . 109.5 ?
Si2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Si2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
Si3 C19 H19A . . 109.5 ?
Si3 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
Si3 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
Si3 C20 H20A . . 109.5 ?
Si3 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
Si3 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
Si3 C21 H21A . . 109.5 ?
Si3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
Si3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N4 C22 C25 . . 111.2(6) ?
N4 C22 C24 . . 110.3(6) ?
C25 C22 C24 . . 111.3(7) ?
N4 C22 C23 . . 105.2(6) ?
C25 C22 C23 . . 109.5(7) ?
C24 C22 C23 . . 109.2(7) ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22 C25 H25A . . 109.5 ?
C22 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C22 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
N4 C26 N5 . . 104.8(6) ?
N4 C26 C27 . . 127.7(6) ?
N5 C26 C27 . . 127.4(6) ?
N4 C26 Si4 . . 52.8(3) ?
N5 C26 Si4 . . 53.0(3) ?
C27 C26 Si4 . . 174.5(5) ?
C28 C27 C32 . . 119.0(7) ?
C28 C27 C26 . . 119.9(7) ?
C32 C27 C26 . . 121.1(6) ?
C27 C28 C29 . . 120.6(8) ?
C27 C28 H28 . . 119.7 ?
C29 C28 H28 . . 119.7 ?
C30 C29 C28 . . 119.7(8) ?
C30 C29 H29 . . 120.1 ?
C28 C29 H29 . . 120.1 ?
C29 C30 C31 . . 119.6(7) ?
C29 C30 H30 . . 120.2 ?
C31 C30 H30 . . 120.2 ?
C30 C31 C32 . . 120.6(8) ?
C30 C31 H31 . . 119.7 ?
C32 C31 H31 . . 119.7 ?
C31 C32 C27 . . 120.5(7) ?
C31 C32 H32 . . 119.8 ?
C27 C32 H32 . . 119.8 ?
C34 C33 N5 . . 105.4(6) ?
C34 C33 C35 . . 110.7(7) ?
N5 C33 C35 . . 111.1(5) ?
C34 C33 C36 . . 108.8(6) ?
N5 C33 C36 . . 111.0(6) ?
C35 C33 C36 . . 109.7(7) ?
C33 C34 H34A . . 109.5 ?
C33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C33 C35 H35A . . 109.5 ?
C33 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C33 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 C36 H36A . . 109.5 ?
C33 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C33 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
Si5 C37 H37A . . 109.5 ?
Si5 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
Si5 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
Si5 C38 H38A . . 109.5 ?
Si5 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
Si5 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
Si5 C39 H39A . . 109.5 ?
Si5 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
Si5 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
Si6 C40 H40A . . 109.5 ?
Si6 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
Si6 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
Si6 C41 H41A . . 109.5 ?
Si6 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
Si6 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
Si6 C42 H42A . . 109.5 ?
Si6 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
Si6 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C5 N1 C1 . . 132.7(6) ?
C5 N1 Si1 . . 89.8(4) ?
C1 N1 Si1 . . 135.7(4) ?
C5 N2 C12 . . 131.7(5) ?
C5 N2 Si1 . . 90.7(4) ?
C12 N2 Si1 . . 136.2(4) ?
Si1 N3 Si3 . . 117.2(3) ?
Si1 N3 Si2 . . 124.8(3) ?
Si3 N3 Si2 . . 117.9(3) ?
C26 N4 C22 . . 131.2(6) ?
C26 N4 Si4 . . 91.5(4) ?
C22 N4 Si4 . . 135.5(5) ?
C26 N5 C33 . . 130.8(6) ?
C26 N5 Si4 . . 91.2(4) ?
C33 N5 Si4 . . 135.4(4) ?
Si4 N6 Si6 . . 117.7(3) ?
Si4 N6 Si5 . . 124.4(3) ?
Si6 N6 Si5 . . 117.6(3) ?
C44 C43 H43A . . 109.5 ?
C44 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C44 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C45 C44 C49 . . 120.0 ?
C45 C44 C43 . . 124.1(12) ?
C49 C44 C43 . . 115.8(12) ?
C46 C45 C44 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
C44 C45 H45 . . 120.0 ?
C45 C46 C47 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C47 C46 H46 . . 120.0 ?
C48 C47 C46 . . 120.0 ?
C48 C47 H47 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C49 C48 C47 . . 120.0 ?
C49 C48 H48 . . 120.0 ?
C47 C48 H48 . . 120.0 ?
C48 C49 C44 . . 120.0 ?
C48 C49 H49 . . 120.0 ?
C44 C49 H49 . . 120.0 ?
C44A C43A H43D . . 109.5 ?
C44A C43A H43E . . 109.5 ?
H43D C43A H43E . . 109.5 ?
C44A C43A H43F . . 109.5 ?
H43D C43A H43F . . 109.5 ?
H43E C43A H43F . . 109.5 ?
C45A C44A C49A . . 120.0 ?
C45A C44A C43A . . 118.2(13) ?
C49A C44A C43A . . 121.7(13) ?
C46A C45A C44A . . 120.0 ?
C46A C45A H45A . . 120.0 ?
C44A C45A H45A . . 120.0 ?
C45A C46A C47A . . 120.0 ?
C45A C46A H46A . . 120.0 ?
C47A C46A H46A . . 120.0 ?
C46A C47A C48A . . 120.0 ?
C46A C47A H47A . . 120.0 ?
C48A C47A H47A . . 120.0 ?
C49A C48A C47A . . 120.0 ?
C49A C48A H48A . . 120.0 ?
C47A C48A H48A . . 120.0 ?
C48A C49A C44A . . 120.0 ?
C48A C49A H49A . . 120.0 ?
C44A C49A H49A . . 120.0 ?
C51 C50 H50A . . 109.5 ?
C51 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C51 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C52 C51 C56 . . 120.0 ?
C52 C51 C50 . . 120.8(12) ?
C56 C51 C50 . . 119.2(12) ?
C53 C52 C51 . . 120.0 ?
C53 C52 H52 . . 120.0 ?
C51 C52 H52 . . 120.0 ?
C52 C53 C54 . . 120.0 ?
C52 C53 H53 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C55 C54 C53 . . 120.0 ?
C55 C54 H54 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C54 C55 C56 . . 120.0 ?
C54 C55 H55 . . 120.0 ?
C56 C55 H55 . . 120.0 ?
C55 C56 C51 . . 120.0 ?
C55 C56 H56 . . 120.0 ?
C51 C56 H56 . . 120.0 ?
C58 C57 H57A . . 109.5 ?
C58 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C58 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C59 C58 C63 . . 120.0 ?
C59 C58 C57 . . 119.1(7) ?
C63 C58 C57 . . 120.8(7) ?
C60 C59 C58 . . 120.0 ?
C60 C59 H59 . . 120.0 ?
C58 C59 H59 . . 120.0 ?
C59 C60 C61 . . 120.0 ?
C59 C60 H60 . . 120.0 ?
C61 C60 H60 . . 120.0 ?
C62 C61 C60 . . 120.0 ?
C62 C61 H61 . . 120.0 ?
C60 C61 H61 . . 120.0 ?
C61 C62 C63 . . 120.0 ?
C61 C62 H62 . . 120.0 ?
C63 C62 H62 . . 120.0 ?
C62 C63 C58 . . 120.0 ?
C62 C63 H63 . . 120.0 ?
C58 C63 H63 . . 120.0 ?
N3 Si1 N2 . . 114.6(2) ?
N3 Si1 N1 . . 115.1(3) ?
N2 Si1 N1 . . 72.4(2) ?
N3 Si1 C5 . . 125.2(2) ?
N2 Si1 C5 . . 36.2(2) ?
N1 Si1 C5 . . 36.6(2) ?
N3 Si1 Sn1 . . 125.21(19) ?
N2 Si1 Sn1 . . 114.97(17) ?
N1 Si1 Sn1 . . 100.81(17) ?
C5 Si1 Sn1 . . 108.55(16) ?
N3 Si2 C17 . . 113.8(3) ?
N3 Si2 C18 . . 110.0(3) ?
C17 Si2 C18 . . 105.8(3) ?
N3 Si2 C16 . . 109.5(3) ?
C17 Si2 C16 . . 105.0(4) ?
C18 Si2 C16 . . 112.7(4) ?
N3 Si3 C20 . . 109.7(3) ?
N3 Si3 C21 . . 110.3(3) ?
C20 Si3 C21 . . 110.8(4) ?
N3 Si3 C19 . . 112.7(3) ?
C20 Si3 C19 . . 108.5(4) ?
C21 Si3 C19 . . 104.8(4) ?
N6 Si4 N4 . . 114.5(3) ?
N6 Si4 N5 . . 115.1(3) ?
N4 Si4 N5 . . 71.0(2) ?
N6 Si4 C26 . . 125.8(3) ?
N4 Si4 C26 . . 35.7(2) ?
N5 Si4 C26 . . 35.9(2) ?
N6 Si4 Sn2 . . 124.3(2) ?
N4 Si4 Sn2 . . 114.69(19) ?
N5 Si4 Sn2 . . 104.28(18) ?
C26 Si4 Sn2 . . 109.38(18) ?
N6 Si5 C38 . . 109.6(3) ?
N6 Si5 C39 . . 109.9(3) ?
C38 Si5 C39 . . 112.1(4) ?
N6 Si5 C37 . . 114.1(3) ?
C38 Si5 C37 . . 105.9(4) ?
C39 Si5 C37 . . 105.0(4) ?
N6 Si6 C40 . . 110.2(3) ?
N6 Si6 C42 . . 112.0(3) ?
C40 Si6 C42 . . 108.9(4) ?
N6 Si6 C41 . . 111.9(3) ?
C40 Si6 C41 . . 109.5(4) ?
C42 Si6 C41 . . 104.1(4) ?
Cl1 Sn1 Cl2 . . 94.04(7) ?
Cl1 Sn1 Si1 . . 98.57(6) ?
Cl2 Sn1 Si1 . . 88.98(6) ?
Cl4 Sn2 Cl3 . . 95.65(8) ?
Cl4 Sn2 Si4 . . 95.44(7) ?
Cl3 Sn2 Si4 . . 89.47(6) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1518437'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-02-14 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H41 Cl2 Ge2 N3 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         607.83

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.7099(14)
_cell_length_b                   8.9827(7)
_cell_length_c                   18.1042(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.594(2)
_cell_angle_gamma                90
_cell_volume                     2916.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9041
_cell_measurement_theta_min      2.3477
_cell_measurement_theta_max      29.3900
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256

_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.56

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            56180
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_full        31.12
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             9295
_reflns_number_gt                6837
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0807
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_number_reflns         9295
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+1.6000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge Ge1 0.26637(2) 0.05741(2) 0.32689(2) 0.00935(5) Uani d . . . 1 . .
Ge Ge2 0.22506(2) -0.18665(3) 0.25083(2) 0.02142(7) Uani d . . . 1 . .
C C1 0.24455(12) -0.0460(3) 0.48627(12) 0.0205(5) Uani d . . . 1 . .
C C2 0.30189(15) -0.1596(3) 0.47725(14) 0.0277(6) Uani d . . . 1 . .
H H2A 0.2802 -0.2212 0.4317 0.042 Uiso calc U . R 1 . .
H H2B 0.3165 -0.2231 0.5231 0.042 Uiso calc U . R 1 . .
H H2C 0.3459 -0.1077 0.4712 0.042 Uiso calc U . R 1 . .
C C3 0.17347(16) -0.1251(4) 0.48897(19) 0.0510(10) Uani d . . . 1 . .
H H3A 0.1382 -0.0522 0.4987 0.077 Uiso calc U . R 1 . .
H H3B 0.1853 -0.1993 0.5304 0.077 Uiso calc U . R 1 . .
H H3C 0.151 -0.1746 0.4396 0.077 Uiso calc U . R 1 . .
C C4 0.27801(16) 0.0428(3) 0.56081(13) 0.0343(7) Uani d . . . 1 . .
H H4A 0.3249 0.0891 0.5589 0.052 Uiso calc U . R 1 . .
H H4B 0.2876 -0.0244 0.6052 0.052 Uiso calc U . R 1 . .
H H4C 0.2428 0.1204 0.5658 0.052 Uiso calc U . R 1 . .
C C5 0.17564(11) 0.1473(2) 0.38637(11) 0.0100(4) Uani d . . . 1 . .
C C6 0.11282(11) 0.1867(2) 0.41769(11) 0.0130(4) Uani d . . . 1 . .
C C7 0.12329(12) 0.2946(3) 0.47552(12) 0.0170(4) Uani d . . . 1 . .
H H7 0.1706 0.3406 0.4955 0.02 Uiso calc U . R 1 . .
C C8 0.06429(13) 0.3340(3) 0.50365(13) 0.0204(5) Uani d . . . 1 . .
H H8 0.071 0.408 0.5425 0.025 Uiso calc U . R 1 . .
C C9 -0.00417(13) 0.2656(3) 0.47509(13) 0.0225(5) Uani d . . . 1 . .
H H9 -0.0445 0.2926 0.4945 0.027 Uiso calc U . R 1 . .
C C10 -0.01447(12) 0.1579(3) 0.41843(13) 0.0222(5) Uani d . . . 1 . .
H H10 -0.0618 0.1114 0.3992 0.027 Uiso calc U . R 1 . .
C C11 0.04388(12) 0.1174(3) 0.38941(12) 0.0173(4) Uani d . . . 1 . .
H H11 0.0368 0.0431 0.3506 0.021 Uiso calc U . R 1 . .
C C12 0.13978(11) 0.3004(2) 0.26085(11) 0.0140(4) Uani d . . . 1 . .
C C13 0.07351(12) 0.2166(3) 0.20830(12) 0.0194(5) Uani d . . . 1 . .
H H13A 0.0915 0.1284 0.1872 0.029 Uiso calc U . R 1 . .
H H13B 0.0469 0.2819 0.166 0.029 Uiso calc U . R 1 . .
H H13C 0.0397 0.186 0.238 0.029 Uiso calc U . R 1 . .
C C14 0.11232(13) 0.4370(3) 0.29590(13) 0.0214(5) Uani d . . . 1 . .
H H14A 0.0743 0.4062 0.3204 0.032 Uiso calc U . R 1 . .
H H14B 0.0908 0.5094 0.2551 0.032 Uiso calc U . R 1 . .
H H14C 0.1544 0.4825 0.3345 0.032 Uiso calc U . R 1 . .
C C15 0.19177(13) 0.3507(3) 0.21399(13) 0.0240(5) Uani d . . . 1 . .
H H15A 0.2343 0.4045 0.2476 0.036 Uiso calc U . R 1 . .
H H15B 0.1645 0.4164 0.1722 0.036 Uiso calc U . R 1 . .
H H15C 0.2098 0.2634 0.1921 0.036 Uiso calc U . R 1 . .
C C16 0.40873(14) -0.1281(3) 0.28254(15) 0.0270(5) Uani d . . . 1 . .
H H16A 0.4028 -0.1715 0.3301 0.041 Uiso calc U . R 1 . .
H H16B 0.4539 -0.1681 0.2727 0.041 Uiso calc U . R 1 . .
H H16C 0.3653 -0.1532 0.2393 0.041 Uiso calc U . R 1 . .
C C17 0.51745(12) 0.1117(3) 0.34430(13) 0.0224(5) Uani d . . . 1 . .
H H17A 0.5256 0.2181 0.3558 0.034 Uiso calc U . R 1 . .
H H17B 0.5482 0.0795 0.3116 0.034 Uiso calc U . R 1 . .
H H17C 0.5313 0.0549 0.3925 0.034 Uiso calc U . R 1 . .
C C18 0.39334(13) 0.1642(3) 0.19506(13) 0.0252(5) Uani d . . . 1 . .
H H18A 0.3421 0.1381 0.1664 0.038 Uiso calc U . R 1 . .
H H18B 0.4277 0.1268 0.1674 0.038 Uiso calc U . R 1 . .
H H18C 0.3979 0.2727 0.1999 0.038 Uiso calc U . R 1 . .
C C19 0.46460(14) 0.2545(3) 0.49193(14) 0.0309(6) Uani d . . . 1 . .
H H19A 0.4559 0.1543 0.5089 0.046 Uiso calc U . R 1 . .
H H19B 0.4663 0.3259 0.5333 0.046 Uiso calc U . R 1 . .
H H19C 0.5121 0.2565 0.4792 0.046 Uiso calc U . R 1 . .
C C20 0.41702(15) 0.4562(3) 0.34783(15) 0.0296(6) Uani d . . . 1 . .
H H20A 0.4584 0.42 0.3296 0.044 Uiso calc U . R 1 . .
H H20B 0.4332 0.5436 0.3807 0.044 Uiso calc U . R 1 . .
H H20C 0.3751 0.4835 0.3035 0.044 Uiso calc U . R 1 . .
C C21 0.31427(13) 0.3923(3) 0.44261(15) 0.0260(5) Uani d . . . 1 . .
H H21A 0.2726 0.426 0.3995 0.039 Uiso calc U . R 1 . .
H H21B 0.3356 0.4775 0.4753 0.039 Uiso calc U . R 1 . .
H H21C 0.2962 0.3188 0.4731 0.039 Uiso calc U . R 1 . .
Cl Cl1 0.20810(4) -0.06370(8) 0.13581(3) 0.03172(15) Uani d . . . 1 . .
Cl Cl2 0.10960(3) -0.15743(7) 0.26503(4) 0.03086(15) Uani d . . . 1 . .
N N1 0.23288(9) 0.0561(2) 0.41924(9) 0.0124(3) Uani d . . . 1 . .
N N2 0.18598(9) 0.19975(19) 0.32113(9) 0.0101(3) Uani d . . . 1 . .
N N3 0.35801(9) 0.14902(19) 0.34546(9) 0.0113(3) Uani d . . . 1 . .
Si Si1 0.41678(3) 0.07876(7) 0.29291(3) 0.01418(12) Uani d . . . 1 . .
Si Si2 0.38706(3) 0.30579(7) 0.40458(3) 0.01645(13) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ge1 N3 . 1.8440(17) ?
Ge1 N1 . 1.9460(16) ?
Ge1 N2 . 1.9541(16) ?
Ge1 C5 . 2.395(2) ?
Ge1 Ge2 . 2.5868(4) ?
Ge2 Cl2 . 2.2625(7) ?
Ge2 Cl1 . 2.2975(7) ?
C1 N1 . 1.487(3) ?
C1 C3 . 1.521(3) ?
C1 C2 . 1.523(3) ?
C1 C4 . 1.538(3) ?
C5 N2 . 1.336(2) ?
C5 N1 . 1.344(2) ?
C5 C6 . 1.486(3) ?
C6 C11 . 1.391(3) ?
C6 C7 . 1.399(3) ?
C7 C8 . 1.387(3) ?
C8 C9 . 1.381(3) ?
C9 C10 . 1.382(3) ?
C10 C11 . 1.389(3) ?
C12 N2 . 1.489(2) ?
C12 C13 . 1.528(3) ?
C12 C15 . 1.530(3) ?
C12 C14 . 1.536(3) ?
C16 Si1 . 1.869(3) ?
C17 Si1 . 1.871(2) ?
C18 Si1 . 1.864(2) ?
C19 Si2 . 1.873(2) ?
C20 Si2 . 1.877(3) ?
C21 Si2 . 1.862(2) ?
N3 Si2 . 1.7584(18) ?
N3 Si1 . 1.7636(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ge1 N1 . . 110.90(7) ?
N3 Ge1 N2 . . 112.28(7) ?
N1 Ge1 N2 . . 67.53(7) ?
N3 Ge1 C5 . . 120.60(7) ?
N1 Ge1 C5 . . 34.13(7) ?
N2 Ge1 C5 . . 33.89(7) ?
N3 Ge1 Ge2 . . 126.60(5) ?
N1 Ge1 Ge2 . . 109.38(5) ?
N2 Ge1 Ge2 . . 114.69(5) ?
C5 Ge1 Ge2 . . 112.49(5) ?
Cl2 Ge2 Cl1 . . 99.10(3) ?
Cl2 Ge2 Ge1 . . 89.488(18) ?
Cl1 Ge2 Ge1 . . 91.031(19) ?
N1 C1 C3 . . 112.87(18) ?
N1 C1 C2 . . 105.65(18) ?
C3 C1 C2 . . 109.9(2) ?
N1 C1 C4 . . 108.91(19) ?
C3 C1 C4 . . 110.8(2) ?
C2 C1 C4 . . 108.60(19) ?
N2 C5 N1 . . 107.94(17) ?
N2 C5 C6 . . 125.69(18) ?
N1 C5 C6 . . 126.36(17) ?
N2 C5 Ge1 . . 54.64(10) ?
N1 C5 Ge1 . . 54.30(10) ?
C6 C5 Ge1 . . 172.30(14) ?
C11 C6 C7 . . 120.15(19) ?
C11 C6 C5 . . 120.28(19) ?
C7 C6 C5 . . 119.56(18) ?
C8 C7 C6 . . 119.7(2) ?
C9 C8 C7 . . 119.9(2) ?
C8 C9 C10 . . 120.5(2) ?
C9 C10 C11 . . 120.4(2) ?
C10 C11 C6 . . 119.3(2) ?
N2 C12 C13 . . 110.84(18) ?
N2 C12 C15 . . 104.94(16) ?
C13 C12 C15 . . 109.36(18) ?
N2 C12 C14 . . 112.02(16) ?
C13 C12 C14 . . 110.05(17) ?
C15 C12 C14 . . 109.49(19) ?
C5 N1 C1 . . 130.53(17) ?
C5 N1 Ge1 . . 91.57(12) ?
C1 N1 Ge1 . . 134.16(14) ?
C5 N2 C12 . . 131.44(17) ?
C5 N2 Ge1 . . 91.47(12) ?
C12 N2 Ge1 . . 135.50(13) ?
Si2 N3 Si1 . . 118.89(10) ?
Si2 N3 Ge1 . . 125.31(10) ?
Si1 N3 Ge1 . . 115.62(9) ?
N3 Si1 C18 . . 110.58(10) ?
N3 Si1 C16 . . 111.41(10) ?
C18 Si1 C16 . . 108.88(12) ?
N3 Si1 C17 . . 111.67(10) ?
C18 Si1 C17 . . 109.73(11) ?
C16 Si1 C17 . . 104.37(12) ?
N3 Si2 C21 . . 115.32(10) ?
N3 Si2 C19 . . 110.32(11) ?
C21 Si2 C19 . . 105.21(12) ?
N3 Si2 C20 . . 109.38(10) ?
C21 Si2 C20 . . 105.45(13) ?
C19 Si2 C20 . . 111.02(12) ?

