# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1940534'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H20 P), 2(C9 H27 S3 Si3 Zn), C4 H10 O'
_chemical_formula_sum            'C70 H104 O P2 S6 Si6 Zn2'
_chemical_formula_weight         1515.11

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.687(2)
_cell_length_b                   18.890(4)
_cell_length_c                   18.770(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.27(3)
_cell_angle_gamma                90
_cell_volume                     4100.7(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9846
_cell_measurement_theta_min      2.4158
_cell_measurement_theta_max      27.1137

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   
'Bruker: SADABS v2012/1, Bruker AXS Inc., Madison, Wisconsin, USA, 2012.'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            50360
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         27.203
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9097
_reflns_number_gt                7716
_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 Instrument Service v3.0.26'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, Kreuzherrenstr. 102, 53227 Bonn, Germ'
_computing_publication_material  
'WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)'
_refine_special_details          
; 
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. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+2.5474P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9097
_refine_ls_number_parameters     426
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4244(4) 0.5158(2) 0.4701(2) 0.0554(9) Uani 0.5 1 d . U P A -1
C34 C 0.2223(5) 0.5189(3) 0.4344(3) 0.0558(13) Uani 0.5 1 d . U P A -1
H34A H 0.226890 0.468029 0.425171 0.084 Uiso 0.5 1 calc R U P A -1
H34B H 0.227552 0.545115 0.389868 0.084 Uiso 0.5 1 calc R U P A -1
H34C H 0.148610 0.529748 0.451095 0.084 Uiso 0.5 1 calc R U P A -1
C35 C 0.3162(5) 0.5394(3) 0.4886(3) 0.0523(12) Uani 0.5 1 d . U P A -1
H35A H 0.317330 0.591582 0.493644 0.063 Uiso 0.5 1 calc R U P A -1
H35B H 0.304398 0.518717 0.535475 0.063 Uiso 0.5 1 calc R U P A -1
C36 C 0.5192(6) 0.5369(4) 0.5154(3) 0.0691(15) Uani 0.5 1 d . U P A -1
H36A H 0.506518 0.528993 0.565835 0.083 Uiso 0.5 1 calc R U P A -1
H36B H 0.531753 0.588225 0.508995 0.083 Uiso 0.5 1 calc R U P A -1
C37 C 0.6268(7) 0.4959(5) 0.5009(5) 0.099(3) Uani 0.5 1 d . U P A -1
H37A H 0.693099 0.509877 0.536135 0.148 Uiso 0.5 1 calc R U P A -1
H37B H 0.642911 0.506746 0.452249 0.148 Uiso 0.5 1 calc R U P A -1
H37C H 0.612985 0.445037 0.504999 0.148 Uiso 0.5 1 calc R U P A -1
Zn1 Zn 0.29186(2) 0.19326(2) 0.61231(2) 0.01708(5) Uani 1 1 d . . . . .
S1 S 0.10681(4) 0.21739(2) 0.62460(2) 0.02275(10) Uani 1 1 d . . . . .
S2 S 0.36799(4) 0.23309(2) 0.51613(2) 0.02052(9) Uani 1 1 d . . . . .
S3 S 0.40701(4) 0.12899(2) 0.69470(2) 0.02387(10) Uani 1 1 d . . . . .
P1 P 0.30646(3) 0.52635(2) 0.20578(2) 0.01366(8) Uani 1 1 d . . . . .
Si1 Si 0.04949(4) 0.28720(3) 0.53808(3) 0.02354(11) Uani 1 1 d . . . . .
Si2 Si 0.54091(4) 0.19627(2) 0.53142(2) 0.01672(9) Uani 1 1 d . . . . .
Si3 Si 0.30904(4) 0.09246(2) 0.77303(3) 0.01967(10) Uani 1 1 d . . . . .
C1 C -0.10215(18) 0.31224(17) 0.54484(13) 0.0595(8) Uani 1 1 d . . . . .
H1A H -0.134587 0.338707 0.501720 0.089 Uiso 1 1 calc R U . . .
H1AB H -0.103868 0.341850 0.587543 0.089 Uiso 1 1 calc R U . . .
H1AC H -0.148070 0.269386 0.548815 0.089 Uiso 1 1 calc R U . . .
C2 C 0.04956(19) 0.24342(11) 0.44875(10) 0.0346(5) Uani 1 1 d . . . . .
H2A H 0.023107 0.277152 0.410225 0.052 Uiso 1 1 calc R U . . .
H2AB H -0.002470 0.202479 0.444994 0.052 Uiso 1 1 calc R U . . .
H2AC H 0.128087 0.227668 0.444222 0.052 Uiso 1 1 calc R U . . .
C3 C 0.13845(18) 0.36883(10) 0.54055(12) 0.0372(5) Uani 1 1 d . . . . .
H3A H 0.102780 0.401988 0.503758 0.056 Uiso 1 1 calc R U . . .
H3AB H 0.216385 0.356716 0.531057 0.056 Uiso 1 1 calc R U . . .
H3AC H 0.143148 0.390867 0.588152 0.056 Uiso 1 1 calc R U . . .
C4 C 0.54444(15) 0.09785(9) 0.52968(9) 0.0226(4) Uani 1 1 d . . . . .
H4A H 0.624845 0.081585 0.538744 0.034 Uiso 1 1 calc R U . . .
H4AB H 0.508259 0.080967 0.482388 0.034 Uiso 1 1 calc R U . . .
H4AC H 0.502063 0.079129 0.566988 0.034 Uiso 1 1 calc R U . . .
C5 C 0.60980(16) 0.23034(10) 0.45428(10) 0.0266(4) Uani 1 1 d . . . . .
H5A H 0.686280 0.208741 0.455388 0.040 Uiso 1 1 calc R U . . .
H5AB H 0.617957 0.281884 0.458120 0.040 Uiso 1 1 calc R U . . .
H5AC H 0.561288 0.218255 0.408895 0.040 Uiso 1 1 calc R U . . .
C6 C 0.62645(16) 0.23013(11) 0.61644(10) 0.0282(4) Uani 1 1 d . . . . .
H6A H 0.702571 0.207356 0.623810 0.042 Uiso 1 1 calc R U . . .
H6AB H 0.585508 0.219307 0.657167 0.042 Uiso 1 1 calc R U . . .
H6AC H 0.636086 0.281490 0.612893 0.042 Uiso 1 1 calc R U . . .
C7 C 0.41021(17) 0.04509(11) 0.84359(10) 0.0332(4) Uani 1 1 d . . . . .
H7A H 0.367518 0.028397 0.881623 0.050 Uiso 1 1 calc R U . . .
H7AB H 0.471607 0.077518 0.864259 0.050 Uiso 1 1 calc R U . . .
H7AC H 0.444492 0.004557 0.821850 0.050 Uiso 1 1 calc R U . . .
C8 C 0.23780(17) 0.16539(10) 0.81717(10) 0.0301(4) Uani 1 1 d . . . . .
H8A H 0.195084 0.145511 0.853753 0.045 Uiso 1 1 calc R U . . .
H8AB H 0.184161 0.190643 0.780936 0.045 Uiso 1 1 calc R U . . .
H8AC H 0.296700 0.198345 0.840010 0.045 Uiso 1 1 calc R U . . .
C9 C 0.19626(16) 0.02934(10) 0.73140(11) 0.0315(4) Uani 1 1 d . . . . .
H9A H 0.156322 0.008776 0.768958 0.047 Uiso 1 1 calc R U . . .
H9AB H 0.232803 -0.008468 0.706905 0.047 Uiso 1 1 calc R U . . .
H9AC H 0.140352 0.054528 0.696448 0.047 Uiso 1 1 calc R U . . .
C10 C 0.43161(14) 0.57767(8) 0.23919(9) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.46664(16) 0.58440(10) 0.31307(10) 0.0277(4) Uani 1 1 d . . . . .
H11 H 0.423989 0.562153 0.346260 0.033 Uiso 1 1 calc R U . . .
C12 C 0.56436(17) 0.62390(11) 0.33759(11) 0.0361(5) Uani 1 1 d . . . . .
H12 H 0.588952 0.628642 0.387851 0.043 Uiso 1 1 calc R U . . .
C13 C 0.62604(17) 0.65634(10) 0.28938(12) 0.0351(5) Uani 1 1 d . . . . .
H13 H 0.693548 0.682737 0.306647 0.042 Uiso 1 1 calc R U . . .
C14 C 0.59050(16) 0.65077(10) 0.21636(12) 0.0324(4) Uani 1 1 d . . . . .
H14 H 0.632650 0.674018 0.183529 0.039 Uiso 1 1 calc R U . . .
C15 C 0.49310(15) 0.61118(9) 0.19070(10) 0.0242(4) Uani 1 1 d . . . . .
H15 H 0.468659 0.607026 0.140374 0.029 Uiso 1 1 calc R U . . .
C16 C 0.17810(14) 0.57726(8) 0.21001(8) 0.0161(3) Uani 1 1 d . . . . .
C17 C 0.18327(16) 0.63947(9) 0.25052(9) 0.0229(4) Uani 1 1 d . . . . .
H17 H 0.255696 0.657443 0.272583 0.027 Uiso 1 1 calc R U . . .
C18 C 0.08190(17) 0.67474(10) 0.25828(10) 0.0291(4) Uani 1 1 d . . . . .
H18 H 0.084800 0.717005 0.285906 0.035 Uiso 1 1 calc R U . . .
C19 C -0.02308(16) 0.64882(10) 0.22611(10) 0.0289(4) Uani 1 1 d . . . . .
H19 H -0.092347 0.672743 0.232559 0.035 Uiso 1 1 calc R U . . .
C20 C -0.02834(15) 0.58805(10) 0.18437(10) 0.0255(4) Uani 1 1 d . . . . .
H20 H -0.100910 0.571032 0.161477 0.031 Uiso 1 1 calc R U . . .
C21 C 0.07197(14) 0.55221(9) 0.17606(9) 0.0203(3) Uani 1 1 d . . . . .
H21 H 0.068582 0.510668 0.147314 0.024 Uiso 1 1 calc R U . . .
C22 C 0.31509(13) 0.50222(8) 0.11414(8) 0.0141(3) Uani 1 1 d . . . . .
C23 C 0.26909(14) 0.54610(8) 0.05724(9) 0.0176(3) Uani 1 1 d . . . . .
H23 H 0.228545 0.587988 0.066267 0.021 Uiso 1 1 calc R U . . .
C24 C 0.28314(15) 0.52796(9) -0.01240(9) 0.0229(4) Uani 1 1 d . . . . .
H24 H 0.251015 0.557158 -0.051417 0.028 Uiso 1 1 calc R U . . .
C25 C 0.34393(15) 0.46734(10) -0.02558(9) 0.0254(4) Uani 1 1 d . . . . .
H25 H 0.353744 0.455396 -0.073498 0.031 Uiso 1 1 calc R U . . .
C26 C 0.39022(15) 0.42430(9) 0.03091(10) 0.0252(4) Uani 1 1 d . . . . .
H26 H 0.432207 0.383055 0.021670 0.030 Uiso 1 1 calc R U . . .
C27 C 0.37567(14) 0.44104(9) 0.10087(9) 0.0192(3) Uani 1 1 d . . . . .
H27 H 0.406671 0.411111 0.139561 0.023 Uiso 1 1 calc R U . . .
C28 C 0.30459(14) 0.44753(8) 0.25942(8) 0.0168(3) Uani 1 1 d . . . . .
C29 C 0.20067(16) 0.41620(10) 0.26837(11) 0.0296(4) Uani 1 1 d . . . . .
H29 H 0.129778 0.437580 0.248219 0.036 Uiso 1 1 calc R U . . .
C30 C 0.20009(17) 0.35353(10) 0.30682(11) 0.0319(4) Uani 1 1 d . . . . .
H30 H 0.128630 0.331478 0.311843 0.038 Uiso 1 1 calc R U . . .
C31 C 0.30176(17) 0.32319(10) 0.33761(10) 0.0294(4) Uani 1 1 d . . . . .
H31 H 0.300891 0.281606 0.365994 0.035 Uiso 1 1 calc R U . . .
C32 C 0.40429(18) 0.35317(12) 0.32719(14) 0.0470(6) Uani 1 1 d . . . . .
H32 H 0.474867 0.331016 0.346674 0.056 Uiso 1 1 calc R U . . .
C33 C 0.40677(16) 0.41541(11) 0.28860(13) 0.0385(5) Uani 1 1 d . . . . .
H33 H 0.478724 0.436041 0.282189 0.046 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
O1 C36 1.357(7) . ?
O1 C35 1.430(7) . ?
C34 C35 1.438(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.533(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Zn1 S3 2.2535(7) . ?
Zn1 S2 2.2535(7) . ?
Zn1 S1 2.2542(6) . ?
S1 Si1 2.1241(8) . ?
S2 Si2 2.1175(7) . ?
S3 Si3 2.1054(8) . ?
P1 C10 1.7913(16) . ?
P1 C16 1.7933(16) . ?
P1 C22 1.7962(16) . ?
P1 C28 1.7993(16) . ?
Si1 C1 1.856(2) . ?
Si1 C3 1.857(2) . ?
Si1 C2 1.870(2) . ?
Si2 C4 1.8601(18) . ?
Si2 C5 1.8692(18) . ?
Si2 C6 1.8699(19) . ?
Si3 C9 1.8637(19) . ?
Si3 C8 1.8643(19) . ?
Si3 C7 1.872(2) . ?
C1 H1A 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2AC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4AB 0.9800 . ?
C4 H4AC 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5AC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
C10 C15 1.390(3) . ?
C10 C11 1.394(2) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.393(2) . ?
C16 C17 1.396(2) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.396(2) . ?
C22 C23 1.397(2) . ?
C23 C24 1.384(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.381(2) . ?
C28 C29 1.383(2) . ?
C29 C30 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.370(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.365(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 H33 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
C36 O1 C35 115.2(5) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 C34 110.8(4) . . ?
O1 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O1 C36 C37 110.9(6) . . ?
O1 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S3 Zn1 S2 117.65(2) . . ?
S3 Zn1 S1 121.72(2) . . ?
S2 Zn1 S1 120.63(3) . . ?
Si1 S1 Zn1 104.42(3) . . ?
Si2 S2 Zn1 105.12(3) . . ?
Si3 S3 Zn1 108.95(3) . . ?
C10 P1 C16 109.90(8) . . ?
C10 P1 C22 108.49(8) . . ?
C16 P1 C22 109.94(8) . . ?
C10 P1 C28 109.09(8) . . ?
C16 P1 C28 109.97(8) . . ?
C22 P1 C28 109.43(7) . . ?
C1 Si1 C3 108.87(12) . . ?
C1 Si1 C2 107.31(11) . . ?
C3 Si1 C2 108.50(10) . . ?
C1 Si1 S1 107.78(8) . . ?
C3 Si1 S1 112.49(7) . . ?
C2 Si1 S1 111.73(7) . . ?
C4 Si2 C5 108.51(8) . . ?
C4 Si2 C6 110.27(9) . . ?
C5 Si2 C6 107.84(9) . . ?
C4 Si2 S2 110.43(6) . . ?
C5 Si2 S2 106.91(7) . . ?
C6 Si2 S2 112.70(7) . . ?
C9 Si3 C8 108.96(9) . . ?
C9 Si3 C7 109.12(10) . . ?
C8 Si3 C7 108.41(9) . . ?
C9 Si3 S3 109.86(7) . . ?
C8 Si3 S3 112.99(7) . . ?
C7 Si3 S3 107.41(7) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1AB 109.5 . . ?
H1A C1 H1AB 109.5 . . ?
Si1 C1 H1AC 109.5 . . ?
H1A C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2AB 109.5 . . ?
H2A C2 H2AB 109.5 . . ?
Si1 C2 H2AC 109.5 . . ?
H2A C2 H2AC 109.5 . . ?
H2AB C2 H2AC 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3AB 109.5 . . ?
H3A C3 H3AB 109.5 . . ?
Si1 C3 H3AC 109.5 . . ?
H3A C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4AB 109.5 . . ?
H4A C4 H4AB 109.5 . . ?
Si2 C4 H4AC 109.5 . . ?
H4A C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5AB 109.5 . . ?
H5A C5 H5AB 109.5 . . ?
Si2 C5 H5AC 109.5 . . ?
H5A C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
Si2 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7AB 109.5 . . ?
H7A C7 H7AB 109.5 . . ?
Si3 C7 H7AC 109.5 . . ?
H7A C7 H7AC 109.5 . . ?
H7AB C7 H7AC 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8AB 109.5 . . ?
H8A C8 H8AB 109.5 . . ?
Si3 C8 H8AC 109.5 . . ?
H8A C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
Si3 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
C15 C10 C11 120.27(16) . . ?
C15 C10 P1 119.35(13) . . ?
C11 C10 P1 120.38(14) . . ?
C12 C11 C10 119.30(19) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 120.31(18) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.50(17) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.05(19) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 119.54(17) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C21 C16 C17 120.05(15) . . ?
C21 C16 P1 119.54(12) . . ?
C17 C16 P1 120.30(13) . . ?
C18 C17 C16 119.44(17) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.29(17) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.44(16) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.00(17) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 119.73(16) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C27 C22 C23 120.27(14) . . ?
C27 C22 P1 118.72(12) . . ?
C23 C22 P1 120.87(12) . . ?
C24 C23 C22 119.37(15) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.39(16) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.12(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.34(16) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.51(15) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C33 C28 C29 119.24(16) . . ?
C33 C28 P1 120.41(13) . . ?
C29 C28 P1 120.24(13) . . ?
C28 C29 C30 119.91(17) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.51(18) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.48(17) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.84(18) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 119.94(18) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.054


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_2a-Ph4P
_database_code_depnum_ccdc_archive 'CCDC 1940536'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H20 P, C9 H27 S3 Si3 Sn'
_chemical_formula_sum            'C33 H47 P S3 Si3 Sn'
_chemical_formula_weight         773.81

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   12.1418(7)
_cell_length_b                   16.0663(9)
_cell_length_c                   22.2417(13)
_cell_angle_alpha                110.185(2)
_cell_angle_beta                 99.200(2)
_cell_angle_gamma                94.620(2)
_cell_volume                     3976.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9443
_cell_measurement_theta_min      2.3456
_cell_measurement_theta_max      25.7079

_exptl_crystal_description       nugget
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.951
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.683693
_exptl_absorpt_correction_T_max  0.745264
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            14140
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_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             14140
_reflns_number_gt                12908
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, Kreuzherrenstr. 102, 53227 Bonn, Germany'
_computing_publication_material  
'WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)'
_refine_special_details          
; 
 Refined as a 2-component 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)+(0.0262P)²+5.0979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14140
_refine_ls_number_parameters     790
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.54631(2) 0.30816(2) 0.18605(2) 0.01583(6) Uani 1 1 d . . . . .
Sn2 Sn 1.14155(2) 0.70266(2) 0.30820(2) 0.01787(6) Uani 1 1 d . . . . .
S1 S 0.59067(7) 0.15644(5) 0.18807(4) 0.01667(16) Uani 1 1 d . . . . .
S2 S 0.34734(7) 0.28458(5) 0.20480(4) 0.02196(18) Uani 1 1 d . . . . .
S3 S 0.48127(8) 0.25434(6) 0.06293(4) 0.02296(19) Uani 1 1 d . . . . .
S4 S 0.94506(7) 0.71526(5) 0.33459(4) 0.02069(18) Uani 1 1 d . . . . .
S5 S 1.12372(8) 0.80459(6) 0.24258(4) 0.0257(2) Uani 1 1 d . . . . .
S6 S 1.24576(7) 0.83410(6) 0.40876(4) 0.02154(18) Uani 1 1 d . . . . .
P1 P 0.15342(7) 0.10026(5) -0.06378(4) 0.01523(17) Uani 1 1 d . . . . .
P2 P 0.78140(7) 0.84763(5) 0.55433(4) 0.01439(17) Uani 1 1 d . . . . .
Si1 Si 0.74398(8) 0.20338(6) 0.25763(5) 0.0241(2) Uani 1 1 d . . . . .
Si2 Si 0.34502(9) 0.40746(6) 0.28053(5) 0.0236(2) Uani 1 1 d . . . . .
Si3 Si 0.52949(9) 0.37271(7) 0.04637(5) 0.0288(2) Uani 1 1 d . . . . .
Si4 Si 0.88028(8) 0.57679(6) 0.29930(5) 0.0218(2) Uani 1 1 d . . . . .
Si5 Si 1.21152(9) 0.74239(7) 0.16773(5) 0.0255(2) Uani 1 1 d . . . . .
Si6 Si 1.29729(8) 0.76781(6) 0.47367(4) 0.01955(19) Uani 1 1 d . . . . .
C1 C 0.7937(4) 0.1056(3) 0.2747(2) 0.0544(14) Uani 1 1 d . . . . .
H1A H 0.863819 0.125795 0.307766 0.082 Uiso 1 1 calc R U . . .
H1B H 0.807491 0.061621 0.234417 0.082 Uiso 1 1 calc R U . . .
H1C H 0.736086 0.077906 0.290982 0.082 Uiso 1 1 calc R U . . .
C2 C 0.7257(3) 0.2894(3) 0.33585(17) 0.0335(9) Uani 1 1 d . . . . .
H2A H 0.795908 0.304268 0.368478 0.050 Uiso 1 1 calc R U . . .
H2B H 0.664539 0.265550 0.351933 0.050 Uiso 1 1 calc R U . . .
H2C H 0.707045 0.343598 0.328113 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8526(3) 0.2562(3) 0.2256(2) 0.0452(11) Uani 1 1 d . . . . .
H3A H 0.924129 0.274218 0.257365 0.068 Uiso 1 1 calc R U . . .
H3B H 0.827212 0.309024 0.218447 0.068 Uiso 1 1 calc R U . . .
H3C H 0.863241 0.212905 0.184118 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2012(4) 0.4037(3) 0.2997(2) 0.0490(12) Uani 1 1 d . . . . .
H4A H 0.195660 0.460590 0.333589 0.073 Uiso 1 1 calc R U . . .
H4B H 0.187473 0.354526 0.315355 0.073 Uiso 1 1 calc R U . . .
H4C H 0.144942 0.393880 0.260127 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4515(4) 0.4249(3) 0.35596(19) 0.0365(9) Uani 1 1 d . . . . .
H5A H 0.444674 0.480778 0.390510 0.055 Uiso 1 1 calc R U . . .
H5B H 0.527472 0.428428 0.346444 0.055 Uiso 1 1 calc R U . . .
H5C H 0.438350 0.374541 0.370509 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3734(4) 0.5043(2) 0.2546(2) 0.0370(10) Uani 1 1 d . . . . .
H6A H 0.362269 0.559447 0.288383 0.056 Uiso 1 1 calc R U . . .
H6B H 0.321519 0.494775 0.213441 0.056 Uiso 1 1 calc R U . . .
H6C H 0.451316 0.509686 0.248228 0.056 Uiso 1 1 calc R U . . .
C10 C 0.9389(3) 0.5209(2) 0.35538(19) 0.0328(9) Uani 1 1 d . . . . .
H10A H 0.900134 0.459224 0.340126 0.049 Uiso 1 1 calc R U . . .
H10B H 0.927836 0.553822 0.399608 0.049 Uiso 1 1 calc R U . . .
H10C H 1.019719 0.520187 0.355947 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7247(3) 0.5643(3) 0.2944(3) 0.0525(14) Uani 1 1 d . . . . .
H11A H 0.694401 0.500566 0.279874 0.079 Uiso 1 1 calc R U . . .
H11B H 0.689331 0.589640 0.263238 0.079 Uiso 1 1 calc R U . . .
H11C H 0.708637 0.596046 0.337676 0.079 Uiso 1 1 calc R U . . .
C12 C 0.9102(4) 0.5161(3) 0.21688(19) 0.0462(12) Uani 1 1 d . . . . .
H12A H 0.873454 0.453729 0.200543 0.069 Uiso 1 1 calc R U . . .
H12B H 0.991827 0.517537 0.220071 0.069 Uiso 1 1 calc R U . . .
H12C H 0.881059 0.545182 0.186715 0.069 Uiso 1 1 calc R U . . .
C13 C 1.1182(4) 0.6462(3) 0.1014(2) 0.0589(14) Uani 1 1 d . . . . .
H13A H 1.160492 0.617599 0.067684 0.088 Uiso 1 1 calc R U . . .
H13B H 1.053516 0.667725 0.082021 0.088 Uiso 1 1 calc R U . . .
H13C H 1.091372 0.602546 0.119519 0.088 Uiso 1 1 calc R U . . .
C14 C 1.2564(3) 0.8283(3) 0.13381(19) 0.0349(9) Uani 1 1 d . . . . .
H14A H 1.287314 0.799555 0.094859 0.052 Uiso 1 1 calc R U . . .
H14B H 1.314285 0.874680 0.166815 0.052 Uiso 1 1 calc R U . . .
H14C H 1.191198 0.855779 0.121997 0.052 Uiso 1 1 calc R U . . .
C15 C 1.3420(4) 0.7044(3) 0.1992(2) 0.0405(10) Uani 1 1 d . . . . .
H15A H 1.384461 0.683177 0.164269 0.061 Uiso 1 1 calc R U . . .
H15B H 1.321507 0.655533 0.214023 0.061 Uiso 1 1 calc R U . . .
H15C H 1.388547 0.754561 0.235908 0.061 Uiso 1 1 calc R U . . .
C16 C 1.3977(3) 0.6891(3) 0.44314(19) 0.0362(9) Uani 1 1 d . . . . .
H16A H 1.425917 0.664676 0.476444 0.054 Uiso 1 1 calc R U . . .
H16B H 1.461067 0.721135 0.433873 0.054 Uiso 1 1 calc R U . . .
H16C H 1.358905 0.639926 0.403035 0.054 Uiso 1 1 calc R U . . .
C17 C 1.3685(3) 0.8539(2) 0.55388(17) 0.0265(8) Uani 1 1 d . . . . .
H17A H 1.392684 0.824396 0.584642 0.040 Uiso 1 1 calc R U . . .
H17B H 1.315866 0.894899 0.571035 0.040 Uiso 1 1 calc R U . . .
H17C H 1.434401 0.887674 0.548253 0.040 Uiso 1 1 calc R U . . .
C18 C 1.1741(3) 0.7019(3) 0.48574(18) 0.0322(9) Uani 1 1 d . . . . .
H18A H 1.200688 0.671914 0.515759 0.048 Uiso 1 1 calc R U . . .
H18B H 1.135316 0.656925 0.443567 0.048 Uiso 1 1 calc R U . . .
H18C H 1.121841 0.742395 0.504230 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2290(3) 0.1488(2) -0.11029(16) 0.0225(7) Uani 1 1 d . . . . .
C20 C 0.3332(3) 0.1265(4) -0.1213(2) 0.0494(13) Uani 1 1 d . . . . .
H20 H 0.368927 0.088900 -0.101824 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3847(5) 0.1597(5) -0.1610(3) 0.085(2) Uani 1 1 d . U . . .
H21 H 0.456745 0.145112 -0.168691 0.102 Uiso 1 1 calc R U . . .
C22 C 0.3332(4) 0.2137(4) -0.1896(3) 0.0681(17) Uani 1 1 d . U . . .
H22 H 0.369660 0.235735 -0.217001 0.082 Uiso 1 1 calc R U . . .
C23 C 0.2295(3) 0.2357(3) -0.17884(19) 0.0373(10) Uani 1 1 d . . . . .
H23 H 0.193788 0.272420 -0.199178 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1771(3) 0.2047(2) -0.13841(17) 0.0261(8) Uani 1 1 d . . . . .
H24 H 0.106239 0.221151 -0.129808 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2429(3) 0.0515(2) -0.01742(16) 0.0164(7) Uani 1 1 d . . . . .
C26 C 0.2636(3) 0.0869(2) 0.05081(15) 0.0186(7) Uani 1 1 d . . . . .
H26 H 0.233011 0.138715 0.073148 0.022 Uiso 1 1 calc R U . . .
C27 C 0.3297(3) 0.0452(2) 0.08581(17) 0.0223(7) Uani 1 1 d . . . . .
H27 H 0.342860 0.067736 0.132229 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3761(3) -0.0288(2) 0.05292(18) 0.0248(8) Uani 1 1 d . . . . .
H28 H 0.421946 -0.056530 0.076966 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3565(3) -0.0632(2) -0.01483(18) 0.0246(8) Uani 1 1 d . . . . .
H29 H 0.388941 -0.114142 -0.036933 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2902(3) -0.0237(2) -0.05002(16) 0.0209(7) Uani 1 1 d . . . . .
H30 H 0.276431 -0.047541 -0.096447 0.025 Uiso 1 1 calc R U . . .
C31 C 0.0900(3) 0.1856(2) -0.01069(16) 0.0202(7) Uani 1 1 d . . . . .
C32 C 0.1568(3) 0.2660(2) 0.03038(18) 0.0302(9) Uani 1 1 d . . . . .
H32 H 0.234526 0.275695 0.029230 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1098(4) 0.3319(3) 0.0729(2) 0.0435(11) Uani 1 1 d . . . . .
H33 H 0.154782 0.387067 0.100700 0.052 Uiso 1 1 calc R U . . .
C34 C -0.0045(4) 0.3164(3) 0.07437(19) 0.0403(10) Uani 1 1 d . . . . .
H34 H -0.036977 0.361588 0.103359 0.048 Uiso 1 1 calc R U . . .
C35 C -0.0702(3) 0.2371(3) 0.03466(18) 0.0326(9) Uani 1 1 d . . . . .
H35 H -0.147725 0.227332 0.036334 0.039 Uiso 1 1 calc R U . . .
C36 C -0.0233(3) 0.1710(2) -0.00809(16) 0.0230(8) Uani 1 1 d . . . . .
H36 H -0.068645 0.115780 -0.035547 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0440(3) 0.0131(2) -0.11967(15) 0.0161(7) Uani 1 1 d . . . . .
C38 C -0.0200(3) 0.0259(2) -0.17287(17) 0.0255(8) Uani 1 1 d . . . . .
H38 H -0.004056 0.079320 -0.181240 0.031 Uiso 1 1 calc R U . . .
C39 C -0.1069(3) -0.0402(3) -0.21314(18) 0.0306(9) Uani 1 1 d . . . . .
H39 H -0.152133 -0.031262 -0.248771 0.037 Uiso 1 1 calc R U . . .
C40 C -0.1293(3) -0.1190(2) -0.20267(17) 0.0246(8) Uani 1 1 d . . . . .
H40 H -0.187897 -0.164702 -0.231635 0.029 Uiso 1 1 calc R U . . .
C41 C -0.0660(3) -0.1311(2) -0.14976(17) 0.0219(7) Uani 1 1 d . . . . .
H41 H -0.081582 -0.185065 -0.142085 0.026 Uiso 1 1 calc R U . . .
C42 C 0.0198(3) -0.0653(2) -0.10803(16) 0.0211(7) Uani 1 1 d . . . . .
H42 H 0.062349 -0.073607 -0.071323 0.025 Uiso 1 1 calc R U . . .
C43 C 0.9146(3) 0.9170(2) 0.57281(16) 0.0172(7) Uani 1 1 d . . . . .
C44 C 0.9829(3) 0.8949(2) 0.52614(17) 0.0218(7) Uani 1 1 d . . . . .
H44 H 0.957786 0.845545 0.486062 0.026 Uiso 1 1 calc R U . . .
C45 C 1.0873(3) 0.9456(3) 0.53902(19) 0.0283(8) Uani 1 1 d . . . . .
H45 H 1.134520 0.930762 0.507817 0.034 Uiso 1 1 calc R U . . .
C46 C 1.1232(3) 1.0176(3) 0.5969(2) 0.0298(9) Uani 1 1 d . . . . .
H46 H 1.195320 1.051779 0.605240 0.036 Uiso 1 1 calc R U . . .
C47 C 1.0557(3) 1.0409(2) 0.64295(19) 0.0291(8) Uani 1 1 d . . . . .
H47 H 1.080741 1.091399 0.682346 0.035 Uiso 1 1 calc R U . . .
C48 C 0.9515(3) 0.9901(2) 0.63119(17) 0.0227(7) Uani 1 1 d . . . . .
H48 H 0.905182 1.005037 0.662879 0.027 Uiso 1 1 calc R U . . .
C49 C 0.7037(3) 0.8862(2) 0.61861(15) 0.0148(6) Uani 1 1 d . . . . .
C50 C 0.6852(3) 0.9759(2) 0.64110(15) 0.0170(7) Uani 1 1 d . . . . .
H50 H 0.715161 1.016830 0.623484 0.020 Uiso 1 1 calc R U . . .
C51 C 0.6224(3) 1.0039(2) 0.68953(15) 0.0190(7) Uani 1 1 d . . . . .
H51 H 0.609574 1.064518 0.705269 0.023 Uiso 1 1 calc R U . . .
C52 C 0.5783(3) 0.9445(2) 0.71511(16) 0.0212(7) Uani 1 1 d . . . . .
H52 H 0.534968 0.964351 0.747995 0.025 Uiso 1 1 calc R U . . .
C53 C 0.5969(3) 0.8564(2) 0.69302(15) 0.0193(7) Uani 1 1 d . . . . .
H53 H 0.566452 0.815826 0.710738 0.023 Uiso 1 1 calc R U . . .
C54 C 0.6600(3) 0.8270(2) 0.64513(15) 0.0172(7) Uani 1 1 d . . . . .
H54 H 0.673409 0.766428 0.630354 0.021 Uiso 1 1 calc R U . . .
C55 C 0.6999(3) 0.8459(2) 0.47852(15) 0.0160(7) Uani 1 1 d . . . . .
C56 C 0.6212(3) 0.9036(2) 0.47810(17) 0.0230(7) Uani 1 1 d . . . . .
H56 H 0.608982 0.944363 0.518215 0.028 Uiso 1 1 calc R U . . .
C57 C 0.5602(3) 0.9020(2) 0.41921(17) 0.0246(8) Uani 1 1 d . . . . .
H57 H 0.505330 0.940836 0.418876 0.030 Uiso 1 1 calc R U . . .
C58 C 0.5798(3) 0.8436(2) 0.36141(18) 0.0296(8) Uani 1 1 d . . . . .
H58 H 0.537683 0.842055 0.321061 0.036 Uiso 1 1 calc R U . . .
C59 C 0.6601(4) 0.7872(2) 0.36133(18) 0.0350(9) Uani 1 1 d . . . . .
H59 H 0.674380 0.748228 0.321128 0.042 Uiso 1 1 calc R U . . .
C60 C 0.7196(3) 0.7879(2) 0.42000(17) 0.0259(8) Uani 1 1 d . . . . .
H60 H 0.773914 0.748546 0.420161 0.031 Uiso 1 1 calc R U . . .
C61 C 0.8062(3) 0.7347(2) 0.54323(15) 0.0167(7) Uani 1 1 d . . . . .
C62 C 0.9093(3) 0.7192(2) 0.57159(17) 0.0240(8) Uani 1 1 d . . . . .
H62 H 0.967639 0.767926 0.595867 0.029 Uiso 1 1 calc R U . . .
C63 C 0.9263(3) 0.6325(2) 0.56420(19) 0.0288(8) Uani 1 1 d . . . . .
H63 H 0.996405 0.621741 0.583819 0.035 Uiso 1 1 calc R U . . .
C64 C 0.8425(3) 0.5616(2) 0.52869(18) 0.0284(8) Uani 1 1 d . . . . .
H64 H 0.855522 0.502137 0.523278 0.034 Uiso 1 1 calc R U . . .
C65 C 0.7399(3) 0.5764(2) 0.50099(19) 0.0313(9) Uani 1 1 d . . . . .
H65 H 0.681834 0.527267 0.477178 0.038 Uiso 1 1 calc R U . . .
C66 C 0.7210(3) 0.6627(2) 0.50771(17) 0.0267(8) Uani 1 1 d . . . . .
H66 H 0.650319 0.672912 0.488244 0.032 Uiso 1 1 calc R U . . .
C7A C 0.3848(7) 0.4025(5) 0.0064(4) 0.0397(14) Uani 0.516(4) 1 d . U P A 1
H7A H 0.401675 0.451545 -0.008964 0.060 Uiso 0.516(4) 1 calc R U P A 1
H7B H 0.337664 0.420989 0.039212 0.060 Uiso 0.516(4) 1 calc R U P A 1
H7C H 0.344542 0.349614 -0.030600 0.060 Uiso 0.516(4) 1 calc R U P A 1
C8A C 0.5801(8) 0.4784(5) 0.1214(4) 0.0393(16) Uani 0.516(4) 1 d . U P A 1
H8A H 0.599531 0.528672 0.107873 0.059 Uiso 0.516(4) 1 calc R U P A 1
H8B H 0.646751 0.469762 0.148659 0.059 Uiso 0.516(4) 1 calc R U P A 1
H8C H 0.520066 0.491251 0.146546 0.059 Uiso 0.516(4) 1 calc R U P A 1
C9A C 0.6229(7) 0.3624(6) -0.0092(4) 0.0447(13) Uani 0.516(4) 1 d . U P A 1
H9A H 0.633299 0.418021 -0.017795 0.067 Uiso 0.516(4) 1 calc R U P A 1
H9B H 0.590772 0.312411 -0.050237 0.067 Uiso 0.516(4) 1 calc R U P A 1
H9C H 0.695899 0.350983 0.010000 0.067 Uiso 0.516(4) 1 calc R U P A 1
C7B C 0.4809(9) 0.4671(5) 0.0957(4) 0.0417(16) Uani 0.484(4) 1 d . U P A 2
H7D H 0.506297 0.519340 0.085606 0.063 Uiso 0.484(4) 1 calc R U P A 2
H7E H 0.510877 0.478070 0.141810 0.063 Uiso 0.484(4) 1 calc R U P A 2
H7F H 0.398295 0.456850 0.087386 0.063 Uiso 0.484(4) 1 calc R U P A 2
C8B C 0.6954(8) 0.3887(6) 0.0648(5) 0.0457(15) Uani 0.484(4) 1 d . U P A 2
H8D H 0.724581 0.441070 0.056033 0.069 Uiso 0.484(4) 1 calc R U P A 2
H8E H 0.721134 0.335158 0.036848 0.069 Uiso 0.484(4) 1 calc R U P A 2
H8F H 0.723165 0.397746 0.110840 0.069 Uiso 0.484(4) 1 calc R U P A 2
C9B C 0.4903(8) 0.3461(6) -0.0423(4) 0.0409(13) Uani 0.484(4) 1 d . U P A 2
H9D H 0.528361 0.393174 -0.053539 0.061 Uiso 0.484(4) 1 calc R U P A 2
H9E H 0.408454 0.342501 -0.054910 0.061 Uiso 0.484(4) 1 calc R U P A 2
H9F H 0.513225 0.288438 -0.065540 0.061 Uiso 0.484(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S3 2.5368(9) . ?
Sn1 S2 2.5371(9) . ?
Sn1 S1 2.5522(8) . ?
Sn2 S5 2.5426(9) . ?
Sn2 S6 2.5433(9) . ?
Sn2 S4 2.5536(9) . ?
S1 Si1 2.1154(12) . ?
S2 Si2 2.1129(13) . ?
S3 Si3 2.1136(13) . ?
S4 Si4 2.1212(12) . ?
S5 Si5 2.1207(13) . ?
S6 Si6 2.1189(12) . ?
P1 C25 1.787(3) . ?
P1 C31 1.792(3) . ?
P1 C37 1.801(3) . ?
P1 C19 1.808(3) . ?
P2 C43 1.791(3) . ?
P2 C49 1.798(3) . ?
P2 C61 1.802(3) . ?
P2 C55 1.804(3) . ?
Si1 C1 1.863(4) . ?
Si1 C2 1.871(4) . ?
Si1 C3 1.872(4) . ?
Si2 C4 1.863(4) . ?
Si2 C6 1.863(4) . ?
Si2 C5 1.868(4) . ?
Si3 C7B 1.748(8) . ?
Si3 C9A 1.782(9) . ?
Si3 C9B 1.839(9) . ?
Si3 C8A 1.896(8) . ?
Si3 C8B 1.968(9) . ?
Si3 C7A 2.009(8) . ?
Si4 C10 1.861(4) . ?
Si4 C11 1.865(4) . ?
Si4 C12 1.865(4) . ?
Si5 C13 1.860(4) . ?
Si5 C15 1.862(4) . ?
Si5 C14 1.871(4) . ?
Si6 C17 1.858(4) . ?
Si6 C16 1.862(4) . ?
Si6 C18 1.870(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.378(5) . ?
C19 C24 1.394(5) . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.396(4) . ?
C25 C30 1.399(5) . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.390(5) . ?
C31 C32 1.394(5) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.390(5) . ?
C37 C38 1.395(5) . ?
C38 C39 1.380(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.394(5) . ?
C43 C44 1.400(5) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.393(4) . ?
C49 C50 1.403(4) . ?
C50 C51 1.388(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.384(5) . ?
C55 C60 1.385(5) . ?
C56 C57 1.389(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.390(5) . ?
C61 C66 1.396(5) . ?
C62 C63 1.383(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.375(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A 0.9800 . ?
C8A H8B 0.9800 . ?
C8A H8C 0.9800 . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C7B H7D 0.9800 . ?
C7B H7E 0.9800 . ?
C7B H7F 0.9800 . ?
C8B H8D 0.9800 . ?
C8B H8E 0.9800 . ?
C8B H8F 0.9800 . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Sn1 S2 93.01(3) . . ?
S3 Sn1 S1 95.37(3) . . ?
S2 Sn1 S1 94.24(3) . . ?
S5 Sn2 S6 90.33(3) . . ?
S5 Sn2 S4 94.03(3) . . ?
S6 Sn2 S4 96.57(3) . . ?
Si1 S1 Sn1 97.55(4) . . ?
Si2 S2 Sn1 100.69(4) . . ?
Si3 S3 Sn1 100.32(4) . . ?
Si4 S4 Sn2 98.82(4) . . ?
Si5 S5 Sn2 101.05(4) . . ?
Si6 S6 Sn2 100.99(4) . . ?
C25 P1 C31 110.24(15) . . ?
C25 P1 C37 108.00(15) . . ?
C31 P1 C37 108.93(15) . . ?
C25 P1 C19 112.17(15) . . ?
C31 P1 C19 108.76(16) . . ?
C37 P1 C19 108.67(15) . . ?
C43 P2 C49 111.67(15) . . ?
C43 P2 C61 108.63(15) . . ?
C49 P2 C61 109.33(15) . . ?
C43 P2 C55 109.52(15) . . ?
C49 P2 C55 109.84(15) . . ?
C61 P2 C55 107.76(15) . . ?
C1 Si1 C2 109.0(2) . . ?
C1 Si1 C3 110.0(2) . . ?
C2 Si1 C3 107.50(19) . . ?
C1 Si1 S1 107.79(15) . . ?
C2 Si1 S1 111.86(13) . . ?
C3 Si1 S1 110.74(15) . . ?
C4 Si2 C6 109.3(2) . . ?
C4 Si2 C5 109.1(2) . . ?
C6 Si2 C5 108.00(19) . . ?
C4 Si2 S2 106.85(16) . . ?
C6 Si2 S2 111.34(13) . . ?
C5 Si2 S2 112.18(13) . . ?
C7B Si3 C9B 115.9(4) . . ?
C9A Si3 C8A 110.0(4) . . ?
C7B Si3 C8B 110.6(5) . . ?
C9B Si3 C8B 104.4(4) . . ?
C9A Si3 C7A 107.4(4) . . ?
C8A Si3 C7A 101.1(4) . . ?
C7B Si3 S3 113.8(3) . . ?
C9A Si3 S3 115.3(3) . . ?
C9B Si3 S3 106.8(3) . . ?
C8A Si3 S3 116.7(2) . . ?
C8B Si3 S3 104.5(3) . . ?
C7A Si3 S3 104.8(2) . . ?
C10 Si4 C11 106.4(2) . . ?
C10 Si4 C12 108.2(2) . . ?
C11 Si4 C12 109.2(2) . . ?
C10 Si4 S4 112.18(13) . . ?
C11 Si4 S4 108.86(13) . . ?
C12 Si4 S4 111.79(14) . . ?
C13 Si5 C15 109.9(2) . . ?
C13 Si5 C14 109.3(2) . . ?
C15 Si5 C14 107.01(19) . . ?
C13 Si5 S5 110.59(16) . . ?
C15 Si5 S5 112.41(14) . . ?
C14 Si5 S5 107.44(14) . . ?
C17 Si6 C16 108.63(18) . . ?
C17 Si6 C18 108.86(17) . . ?
C16 Si6 C18 107.71(19) . . ?
C17 Si6 S6 108.31(12) . . ?
C16 Si6 S6 111.80(13) . . ?
C18 Si6 S6 111.45(12) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.5(3) . . ?
C20 C19 P1 120.5(3) . . ?
C24 C19 P1 118.9(3) . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C26 C25 C30 120.1(3) . . ?
C26 C25 P1 120.4(2) . . ?
C30 C25 P1 119.5(2) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 119.9(3) . . ?
C36 C31 P1 120.9(3) . . ?
C32 C31 P1 119.2(3) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C37 C38 120.0(3) . . ?
C42 C37 P1 119.9(2) . . ?
C38 C37 P1 120.1(2) . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 121.3(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 119.5(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C48 C43 C44 120.0(3) . . ?
C48 C43 P2 122.5(3) . . ?
C44 C43 P2 117.4(3) . . ?
C45 C44 C43 119.3(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 120.9(3) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C48 119.5(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C43 119.9(3) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C54 C49 C50 120.1(3) . . ?
C54 C49 P2 120.3(2) . . ?
C50 C49 P2 119.7(2) . . ?
C51 C50 C49 118.9(3) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C52 C51 C50 120.8(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 119.9(3) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 119.9(3) . . ?
C56 C55 P2 121.0(3) . . ?
C60 C55 P2 119.1(2) . . ?
C55 C56 C57 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 119.5(3) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C59 120.7(3) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C55 120.0(3) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C62 C61 C66 119.8(3) . . ?
C62 C61 P2 120.0(3) . . ?
C66 C61 P2 120.1(2) . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C62 120.6(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.2(4) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 119.6(3) . . ?
C65 C66 H66 120.2 . . ?
C61 C66 H66 120.2 . . ?
Si3 C7A H7A 109.5 . . ?
Si3 C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
Si3 C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
Si3 C8A H8A 109.5 . . ?
Si3 C8A H8B 109.5 . . ?
H8A C8A H8B 109.5 . . ?
Si3 C8A H8C 109.5 . . ?
H8A C8A H8C 109.5 . . ?
H8B C8A H8C 109.5 . . ?
Si3 C9A H9A 109.5 . . ?
Si3 C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
Si3 C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
Si3 C7B H7D 109.5 . . ?
Si3 C7B H7E 109.5 . . ?
H7D C7B H7E 109.5 . . ?
Si3 C7B H7F 109.5 . . ?
H7D C7B H7F 109.5 . . ?
H7E C7B H7F 109.5 . . ?
Si3 C8B H8D 109.5 . . ?
Si3 C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
Si3 C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
Si3 C9B H9D 109.5 . . ?
Si3 C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
Si3 C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.074


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1940535'
loop_
_audit_author_name
_audit_author_address
'Tobias Vollgraff'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H54 Se6 Si6 Zn2, 2(C24 H20 P)'
_chemical_formula_sum            'C66 H94 P2 Se6 Si6 Zn2'
_chemical_formula_weight         1722.39

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   12.360(6)
_cell_length_b                   12.641(6)
_cell_length_c                   14.290(7)
_cell_angle_alpha                104.645(14)
_cell_angle_beta                 108.529(13)
_cell_angle_gamma                105.841(14)
_cell_volume                     1890.2(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9298
_cell_measurement_theta_min      2.5375
_cell_measurement_theta_max      25.6700

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.205
_exptl_absorpt_coefficient_mu    3.697
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS Microfocus Source'
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            53377
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.540
_diffrn_reflns_theta_max         25.748
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7214
_reflns_number_gt                5943
_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 Instrument Service v3.0.26'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, Kreuzherrenstr. 102, 53227 Bonn, Germany)'
_computing_publication_material  
'WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)'
_refine_special_details          
; 
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. 
;
_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+2.0610P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7214
_refine_ls_number_parameters     407
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0547
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.96693(3) 0.40606(3) 0.86749(3) 0.01523(9) Uani 1 1 d . . . . .
P1 P 0.52607(6) 0.23740(6) 0.30359(5) 0.01080(15) Uani 1 1 d . . . . .
Si2 Si 0.66653(7) 0.37447(7) 0.93875(6) 0.01488(17) Uani 1 1 d . . . . .
Si1 Si 0.95193(7) 0.62112(7) 0.72496(6) 0.01352(17) Uani 1 1 d . . . . .
Si3 Si 0.98905(7) 0.13698(7) 0.71175(6) 0.01569(17) Uani 1 1 d . . . . .
C10 C 0.5135(2) 0.2060(2) 0.4164(2) 0.0130(6) Uani 1 1 d . . . . .
C24 C 0.1892(3) 0.0319(2) 0.0641(2) 0.0162(6) Uani 1 1 d . . . . .
H24 H 0.136059 -0.049500 0.033401 0.019 Uiso 1 1 calc R U . . .
C3 C 0.7833(3) 0.5892(3) 0.6776(2) 0.0211(7) Uani 1 1 d . . . . .
H3A H 0.740006 0.532604 0.603889 0.032 Uiso 1 1 calc R U . . .
H3AB H 0.770000 0.662879 0.681495 0.032 Uiso 1 1 calc R U . . .
H3AC H 0.751338 0.555464 0.722627 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3790(2) 0.1909(2) 0.1953(2) 0.0108(6) Uani 1 1 d . . . . .
C2 C 1.0315(3) 0.7395(3) 0.8597(2) 0.0222(7) Uani 1 1 d . . . . .
H2A H 1.121067 0.761186 0.884904 0.033 Uiso 1 1 calc R U . . .
H2AB H 1.003276 0.710629 0.908726 0.033 Uiso 1 1 calc R U . . .
H2AC H 1.012303 0.809131 0.856682 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3015(3) 0.0708(2) 0.1492(2) 0.0135(6) Uani 1 1 d . . . . .
H23 H 0.326247 0.015965 0.176462 0.016 Uiso 1 1 calc R U . . .
C16 C 0.6061(2) 0.1535(2) 0.2542(2) 0.0125(6) Uani 1 1 d . . . . .
C25 C 0.1533(3) 0.1121(3) 0.0228(2) 0.0166(6) Uani 1 1 d . . . . .
H25 H 0.075787 0.085202 -0.035760 0.020 Uiso 1 1 calc R U . . .
C28 C 0.6048(2) 0.3941(2) 0.3470(2) 0.0117(6) Uani 1 1 d . . . . .
C33 C 0.7141(3) 0.4462(2) 0.3393(2) 0.0161(6) Uani 1 1 d . . . . .
H33 H 0.752156 0.398286 0.311145 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6531(3) 0.2177(3) 0.9027(2) 0.0210(7) Uani 1 1 d . . . . .
H6A H 0.572170 0.167274 0.894416 0.032 Uiso 1 1 calc R U . . .
H6AB H 0.718481 0.211505 0.958992 0.032 Uiso 1 1 calc R U . . .
H6AC H 0.661631 0.191978 0.835612 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2302(3) 0.2303(3) 0.0671(2) 0.0184(6) Uani 1 1 d . . . . .
H26 H 0.205758 0.284306 0.038318 0.022 Uiso 1 1 calc R U . . .
C29 C 0.5487(3) 0.4654(2) 0.3884(2) 0.0145(6) Uani 1 1 d . . . . .
H29 H 0.474230 0.430199 0.394638 0.017 Uiso 1 1 calc R U . . .
C11 C 0.6207(3) 0.2575(2) 0.5117(2) 0.0173(6) Uani 1 1 d . . . . .
H11 H 0.694623 0.311421 0.516370 0.021 Uiso 1 1 calc R U . . .
C32 C 0.7677(3) 0.5684(3) 0.3727(2) 0.0181(6) Uani 1 1 d . . . . .
H32 H 0.843372 0.604450 0.368538 0.022 Uiso 1 1 calc R U . . .
C30 C 0.6022(3) 0.5868(2) 0.4198(2) 0.0155(6) Uani 1 1 d . . . . .
H30 H 0.563915 0.635289 0.446789 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6185(3) 0.2295(3) 0.5988(2) 0.0220(7) Uani 1 1 d . . . . .
H12 H 0.691192 0.263474 0.663181 0.026 Uiso 1 1 calc R U . . .
C27 C 0.3430(3) 0.2708(2) 0.1534(2) 0.0148(6) Uani 1 1 d . . . . .
H27 H 0.395481 0.352442 0.183884 0.018 Uiso 1 1 calc R U . . .
C15 C 0.4052(3) 0.1286(3) 0.4100(2) 0.0203(7) Uani 1 1 d . . . . .
H15 H 0.332318 0.093794 0.345668 0.024 Uiso 1 1 calc R U . . .
C21 C 0.6034(3) 0.1414(2) 0.1538(2) 0.0171(6) Uani 1 1 d . . . . .
H21 H 0.566054 0.182565 0.115243 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6621(3) 0.0941(3) 0.3107(2) 0.0181(6) Uani 1 1 d . . . . .
H17 H 0.664966 0.102998 0.379617 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5374(3) 0.3831(3) 0.8329(3) 0.0278(7) Uani 1 1 d . . . . .
H4A H 0.458671 0.323581 0.819719 0.042 Uiso 1 1 calc R U . . .
H4AB H 0.550170 0.368047 0.767281 0.042 Uiso 1 1 calc R U . . .
H4AC H 0.535536 0.462238 0.856115 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5105(3) 0.1521(3) 0.5918(2) 0.0262(7) Uani 1 1 d . . . . .
H13 H 0.509017 0.132751 0.651555 0.031 Uiso 1 1 calc R U . . .
C31 C 0.7111(3) 0.6377(2) 0.4120(2) 0.0184(6) Uani 1 1 d . . . . .
H31 H 0.747753 0.721404 0.433898 0.022 Uiso 1 1 calc R U . . .
C1 C 1.0112(3) 0.6772(3) 0.6342(2) 0.0219(7) Uani 1 1 d . . . . .
H1A H 1.101708 0.713278 0.668387 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.978675 0.736488 0.619220 0.033 Uiso 1 1 calc R U . . .
H1AC H 0.984111 0.611073 0.567519 0.033 Uiso 1 1 calc R U . . .
C19 C 0.7099(3) 0.0095(3) 0.1665(2) 0.0223(7) Uani 1 1 d . . . . .
H19 H 0.744964 -0.040328 0.136142 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6555(3) 0.0692(3) 0.1104(2) 0.0191(6) Uani 1 1 d . . . . .
H20 H 0.653732 0.060809 0.041936 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6524(3) 0.4229(3) 1.0669(3) 0.0286(8) Uani 1 1 d . . . . .
H5A H 0.574170 0.369238 1.060756 0.043 Uiso 1 1 calc R U . . .
H5AB H 0.654230 0.503629 1.084206 0.043 Uiso 1 1 calc R U . . .
H5AC H 0.721451 0.421238 1.123444 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9249(3) 0.1430(3) 0.5760(2) 0.0272(7) Uani 1 1 d . . . . .
H9A H 0.964188 0.109281 0.533268 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.941714 0.225606 0.582724 0.041 Uiso 1 1 calc R U . . .
H9AC H 0.835464 0.097372 0.541284 0.041 Uiso 1 1 calc R U . . .
C8 C 1.1583(3) 0.2300(3) 0.7761(3) 0.0235(7) Uani 1 1 d . . . . .
H8A H 1.196422 0.205493 0.728381 0.035 Uiso 1 1 calc R U . . .
H8AB H 1.196527 0.219940 0.842950 0.035 Uiso 1 1 calc R U . . .
H8AC H 1.170639 0.313503 0.790659 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7138(3) 0.0218(3) 0.2666(2) 0.0234(7) Uani 1 1 d . . . . .
H18 H 0.751715 -0.019195 0.305016 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4042(3) 0.1023(3) 0.4983(3) 0.0289(8) Uani 1 1 d . . . . .
H14 H 0.330029 0.049881 0.494568 0.035 Uiso 1 1 calc R U . . .
C7 C 0.9658(3) -0.0215(3) 0.6908(3) 0.0243(7) Uani 1 1 d . . . . .
H7A H 1.006991 -0.048005 0.646663 0.036 Uiso 1 1 calc R U . . .
H7AB H 0.877188 -0.070793 0.655163 0.036 Uiso 1 1 calc R U . . .
H7AC H 1.001159 -0.028424 0.759785 0.036 Uiso 1 1 calc R U . . .
Se1 Se 0.98833(5) 0.45592(4) 0.72023(4) 0.01957(14) Uani 0.9816(17) 1 d . . P A
1
Se2 Se 0.84652(4) 0.49915(3) 0.95078(4) 0.01345(11) Uani 0.9816(17) 1 d . . P A
1
Se3 Se 0.89474(5) 0.19071(3) 0.81529(4) 0.01589(11) Uani 0.9816(17) 1 d . . P A
1
Se4 Se 1.048(2) 0.500(2) 0.772(2) 0.027(6) Uani 0.0184(17) 1 d . U P A 2
Se5 Se 0.816(3) 0.484(3) 0.903(3) 0.045(9) Uani 0.0184(17) 1 d . U P A 2
Se6 Se 0.841(4) 0.168(3) 0.788(3) 0.045(9) Uani 0.0184(17) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Se4 2.31(2) . ?
Zn1 Se1 2.4143(11) . ?
Zn1 Se3 2.4469(14) . ?
Zn1 Se5 2.46(3) . ?
Zn1 Se2 2.5278(9) . ?
Zn1 Se2 2.5708(13) 2_767 ?
Zn1 Se6 2.71(4) . ?
P1 C28 1.788(3) . ?
P1 C22 1.793(3) . ?
P1 C10 1.798(3) . ?
P1 C16 1.800(3) . ?
Si2 C5 1.859(3) . ?
Si2 C6 1.862(3) . ?
Si2 C4 1.869(3) . ?
Si2 Se5 2.26(3) . ?
Si2 Se2 2.2735(13) . ?
Si1 C2 1.858(3) . ?
Si1 C3 1.863(3) . ?
Si1 C1 1.872(3) . ?
Si1 Se1 2.2424(13) . ?
Si1 Se4 2.278(19) . ?
Si3 C8 1.869(3) . ?
Si3 C7 1.874(3) . ?
Si3 C9 1.878(3) . ?
Si3 Se3 2.2427(11) . ?
Si3 Se6 2.47(3) . ?
C10 C15 1.385(4) . ?
C10 C11 1.402(4) . ?
C24 C23 1.378(4) . ?
C24 C25 1.398(4) . ?
C24 H24 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C22 C23 1.398(4) . ?
C22 C27 1.400(4) . ?
C2 H2A 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2AC 0.9800 . ?
C23 H23 0.9500 . ?
C16 C17 1.389(4) . ?
C16 C21 1.392(4) . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C28 C33 1.385(4) . ?
C28 C29 1.405(4) . ?
C33 C32 1.386(4) . ?
C33 H33 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C32 C31 1.381(4) . ?
C32 H32 0.9500 . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C27 H27 0.9500 . ?
C15 C14 1.386(4) . ?
C15 H15 0.9500 . ?
C21 C20 1.386(4) . ?
C21 H21 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4AB 0.9800 . ?
C4 H4AC 0.9800 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C31 H31 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C19 C20 1.380(4) . ?
C19 C18 1.383(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5AB 0.9800 . ?
C5 H5AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8AB 0.9800 . ?
C8 H8AC 0.9800 . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Zn1 Se3 108.71(3) . . ?
Se4 Zn1 Se5 109.0(8) . . ?
Se1 Zn1 Se2 115.68(3) . . ?
Se3 Zn1 Se2 114.42(3) . . ?
Se4 Zn1 Se2 100.5(8) . 2_767 ?
Se1 Zn1 Se2 119.28(4) . 2_767 ?
Se3 Zn1 Se2 108.11(3) . 2_767 ?
Se5 Zn1 Se2 103.2(10) . 2_767 ?
Se2 Zn1 Se2 89.66(4) . 2_767 ?
Se4 Zn1 Se6 121.4(10) . . ?
Se5 Zn1 Se6 103.0(12) . . ?
C28 P1 C22 109.13(12) . . ?
C28 P1 C10 107.38(13) . . ?
C22 P1 C10 113.05(13) . . ?
C28 P1 C16 113.58(13) . . ?
C22 P1 C16 106.03(13) . . ?
C10 P1 C16 107.79(12) . . ?
C5 Si2 C6 109.03(15) . . ?
C5 Si2 C4 108.91(15) . . ?
C6 Si2 C4 108.68(15) . . ?
C5 Si2 Se5 123.3(10) . . ?
C6 Si2 Se5 111.1(8) . . ?
C4 Si2 Se5 94.1(9) . . ?
C5 Si2 Se2 110.03(11) . . ?
C6 Si2 Se2 112.80(10) . . ?
C4 Si2 Se2 107.31(11) . . ?
C2 Si1 C3 107.80(14) . . ?
C2 Si1 C1 108.50(15) . . ?
C3 Si1 C1 109.48(14) . . ?
C2 Si1 Se1 113.29(10) . . ?
C3 Si1 Se1 111.05(10) . . ?
C1 Si1 Se1 106.66(10) . . ?
C2 Si1 Se4 94.7(8) . . ?
C3 Si1 Se4 126.9(7) . . ?
C1 Si1 Se4 107.5(5) . . ?
C8 Si3 C7 109.32(14) . . ?
C8 Si3 C9 107.58(15) . . ?
C7 Si3 C9 106.55(14) . . ?
C8 Si3 Se3 111.46(11) . . ?
C7 Si3 Se3 106.97(10) . . ?
C9 Si3 Se3 114.76(11) . . ?
C8 Si3 Se6 124.3(9) . . ?
C7 Si3 Se6 103.0(8) . . ?
C9 Si3 Se6 104.8(8) . . ?
C15 C10 C11 120.1(3) . . ?
C15 C10 P1 122.3(2) . . ?
C11 C10 P1 117.4(2) . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3AB 109.5 . . ?
H3A C3 H3AB 109.5 . . ?
Si1 C3 H3AC 109.5 . . ?
H3A C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
C23 C22 C27 119.7(2) . . ?
C23 C22 P1 118.68(19) . . ?
C27 C22 P1 121.5(2) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2AB 109.5 . . ?
H2A C2 H2AB 109.5 . . ?
Si1 C2 H2AC 109.5 . . ?
H2A C2 H2AC 109.5 . . ?
H2AB C2 H2AC 109.5 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C17 C16 C21 119.8(2) . . ?
C17 C16 P1 121.3(2) . . ?
C21 C16 P1 118.7(2) . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C33 C28 C29 119.8(2) . . ?
C33 C28 P1 123.4(2) . . ?
C29 C28 P1 116.8(2) . . ?
C28 C33 C32 119.8(2) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
Si2 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C26 C27 C22 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C10 C15 C14 119.3(3) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C20 C21 C16 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4AB 109.5 . . ?
H4A C4 H4AB 109.5 . . ?
Si2 C4 H4AC 109.5 . . ?
H4A C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1AB 109.5 . . ?
H1A C1 H1AB 109.5 . . ?
Si1 C1 H1AC 109.5 . . ?
H1A C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5AB 109.5 . . ?
H5A C5 H5AB 109.5 . . ?
Si2 C5 H5AC 109.5 . . ?
H5A C5 H5AC 109.5 . . ?
H5AB C5 H5AC 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
Si3 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8AB 109.5 . . ?
H8A C8 H8AB 109.5 . . ?
Si3 C8 H8AC 109.5 . . ?
H8A C8 H8AC 109.5 . . ?
H8AB C8 H8AC 109.5 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7AB 109.5 . . ?
H7A C7 H7AB 109.5 . . ?
Si3 C7 H7AC 109.5 . . ?
H7A C7 H7AC 109.5 . . ?
H7AB C7 H7AC 109.5 . . ?
Si1 Se1 Zn1 109.14(3) . . ?
Si2 Se2 Zn1 117.03(4) . . ?
Si2 Se2 Zn1 117.47(4) . 2_767 ?
Zn1 Se2 Zn1 90.33(4) . 2_767 ?
Si3 Se3 Zn1 103.96(3) . . ?
Si1 Se4 Zn1 111.5(8) . . ?
Si2 Se5 Zn1 120.0(12) . . ?
Si3 Se6 Zn1 90.8(13) . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.080


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
