# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_190304_204_Cl2_urao_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1916132'
loop_
_audit_author_name
_audit_author_address
'Koh Sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-17 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         ?
_chemical_formula_sum            'C54 H52 Cl2 Se Si4'
_chemical_formula_weight         963.17

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'
Cl Cl 0.1484 0.1585 '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'

_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                   17.4721(5)
_cell_length_b                   13.4080(5)
_cell_length_c                   21.0645(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.8770(10)
_cell_angle_gamma                90
_cell_volume                     4769.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.037
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35850
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8865
_reflns_number_gt                7167
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+2.2089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8865
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Se1 Se 0.45616(2) 0.76525(2) 0.74430(2) 0.01603(6) Uani 1 1 d . . . . .
C1 C 0.44232(12) 0.78161(16) 0.64762(10) 0.0137(4) Uani 1 1 d . . . . .
Cl1 Cl 0.44272(3) 0.66448(4) 0.60561(3) 0.02053(13) Uani 1 1 d . . . . .
Si1 Si 0.33541(3) 0.83128(5) 0.61681(3) 0.01542(13) Uani 1 1 d . . . . .
C2 C 0.32357(13) 0.94554(17) 0.66400(11) 0.0210(5) Uani 1 1 d . . . . .
H2 H 0.358383 0.998253 0.655297 0.032 Uiso 1 1 calc R U . . .
H2A H 0.337681 0.930228 0.711069 0.032 Uiso 1 1 calc R U . . .
H2B H 0.268424 0.968138 0.650416 0.032 Uiso 1 1 calc R U . . .
C3 C 0.26201(12) 0.73605(18) 0.63049(11) 0.0197(5) Uani 1 1 d . . . . .
C4 C 0.23410(13) 0.74192(18) 0.68688(11) 0.0238(5) Uani 1 1 d . . . . .
H4 H 0.252534 0.794271 0.717368 0.029 Uiso 1 1 calc R U . . .
C5 C 0.18033(14) 0.6737(2) 0.69973(12) 0.0282(6) Uani 1 1 d . . . . .
H5 H 0.162301 0.679954 0.738422 0.034 Uiso 1 1 calc R U . . .
C6 C 0.15316(14) 0.5972(2) 0.65660(13) 0.0322(6) Uani 1 1 d . . . . .
H6 H 0.116898 0.549878 0.665681 0.039 Uiso 1 1 calc R U . . .
C7 C 0.17863(15) 0.5891(2) 0.59999(12) 0.0340(6) Uani 1 1 d . . . . .
H7 H 0.159619 0.536490 0.569881 0.041 Uiso 1 1 calc R U . . .
C8 C 0.23223(14) 0.65820(19) 0.58700(12) 0.0287(6) Uani 1 1 d . . . . .
H8 H 0.248944 0.652252 0.547658 0.034 Uiso 1 1 calc R U . . .
C9 C 0.32003(12) 0.86292(18) 0.52731(10) 0.0188(5) Uani 1 1 d . . . . .
C10 C 0.32089(13) 0.79290(19) 0.47818(11) 0.0253(6) Uani 1 1 d . . . . .
H10 H 0.326994 0.724168 0.489293 0.030 Uiso 1 1 calc R U . . .
C11 C 0.31296(14) 0.8220(2) 0.41344(11) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.315080 0.773287 0.381186 0.035 Uiso 1 1 calc R U . . .
C12 C 0.30210(13) 0.9206(2) 0.39576(12) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.295854 0.939962 0.351340 0.037 Uiso 1 1 calc R U . . .
C13 C 0.30033(13) 0.9909(2) 0.44268(12) 0.0283(6) Uani 1 1 d . . . . .
H13 H 0.292209 1.059155 0.430671 0.034 Uiso 1 1 calc R U . . .
C14 C 0.31041(13) 0.96244(19) 0.50774(11) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.310751 1.012305 0.539856 0.027 Uiso 1 1 calc R U . . .
Si2 Si 0.52712(3) 0.86149(5) 0.63373(3) 0.01427(13) Uani 1 1 d . . . . .
C15 C 0.51723(13) 0.87140(18) 0.54381(10) 0.0204(5) Uani 1 1 d . . . . .
H15 H 0.560621 0.912036 0.536160 0.031 Uiso 1 1 calc R U . . .
H15A H 0.466474 0.902757 0.522501 0.031 Uiso 1 1 calc R U . . .
H15B H 0.519394 0.804607 0.525457 0.031 Uiso 1 1 calc R U . . .
C16 C 0.51903(12) 0.98801(16) 0.66985(10) 0.0163(5) Uani 1 1 d . . . . .
C17 C 0.49729(13) 1.06913(18) 0.62752(11) 0.0226(5) Uani 1 1 d . . . . .
H17 H 0.490536 1.059520 0.581733 0.027 Uiso 1 1 calc R U . . .
C18 C 0.48530(14) 1.16300(18) 0.65027(13) 0.0285(6) Uani 1 1 d . . . . .
H18 H 0.470263 1.216714 0.620242 0.034 Uiso 1 1 calc R U . . .
C19 C 0.49521(14) 1.17871(18) 0.71672(12) 0.0269(6) Uani 1 1 d . . . . .
H19 H 0.486407 1.242914 0.732574 0.032 Uiso 1 1 calc R U . . .
C20 C 0.51799(13) 1.10028(18) 0.75984(12) 0.0243(5) Uani 1 1 d . . . . .
H20 H 0.525543 1.111001 0.805615 0.029 Uiso 1 1 calc R U . . .
C21 C 0.52992(13) 1.00663(17) 0.73728(10) 0.0190(5) Uani 1 1 d . . . . .
H21 H 0.545777 0.953694 0.767802 0.023 Uiso 1 1 calc R U . . .
C22 C 0.62651(12) 0.80395(18) 0.66980(10) 0.0189(5) Uani 1 1 d . . . . .
C23 C 0.68280(13) 0.84887(19) 0.72089(11) 0.0249(6) Uani 1 1 d . . . . .
H23 H 0.670117 0.909581 0.739104 0.030 Uiso 1 1 calc R U . . .
C24 C 0.75727(14) 0.8064(2) 0.74576(13) 0.0358(7) Uani 1 1 d . . . . .
H24 H 0.794800 0.838587 0.780395 0.043 Uiso 1 1 calc R U . . .
C25 C 0.77673(15) 0.7184(2) 0.72048(14) 0.0424(8) Uani 1 1 d . . . . .
H25 H 0.827052 0.688749 0.738294 0.051 Uiso 1 1 calc R U . . .
C26 C 0.72282(16) 0.6733(2) 0.66907(14) 0.0387(7) Uani 1 1 d . . . . .
H26 H 0.736280 0.612969 0.650877 0.046 Uiso 1 1 calc R U . . .
C27 C 0.64901(14) 0.7159(2) 0.64399(12) 0.0282(6) Uani 1 1 d . . . . .
H27 H 0.612685 0.684489 0.608234 0.034 Uiso 1 1 calc R U . . .
C28 C 0.50904(12) 0.64343(16) 0.78632(10) 0.0146(5) Uani 1 1 d . . . . .
Cl2 Cl 0.61233(3) 0.63186(4) 0.78263(3) 0.01977(12) Uani 1 1 d . . . . .
Si3 Si 0.51790(3) 0.68310(5) 0.87743(3) 0.01512(13) Uani 1 1 d . . . . .
C29 C 0.58602(13) 0.59818(18) 0.93549(10) 0.0203(5) Uani 1 1 d . . . . .
H29 H 0.592303 0.621748 0.980579 0.030 Uiso 1 1 calc R U . . .
H29A H 0.637731 0.597449 0.925397 0.030 Uiso 1 1 calc R U . . .
H29B H 0.563896 0.530608 0.931080 0.030 Uiso 1 1 calc R U . . .
C30 C 0.56188(13) 0.81223(17) 0.89334(10) 0.0179(5) Uani 1 1 d . . . . .
C31 C 0.63784(14) 0.83239(18) 0.88703(12) 0.0252(6) Uani 1 1 d . . . . .
H31 H 0.666387 0.780909 0.872220 0.030 Uiso 1 1 calc R U . . .
C32 C 0.67309(14) 0.92498(19) 0.90164(12) 0.0286(6) Uani 1 1 d . . . . .
H32 H 0.725022 0.936097 0.896872 0.034 Uiso 1 1 calc R U . . .
C33 C 0.63289(15) 1.00106(19) 0.92310(12) 0.0289(6) Uani 1 1 d . . . . .
H33 H 0.656453 1.065037 0.932449 0.035 Uiso 1 1 calc R U . . .
C34 C 0.55844(16) 0.98326(19) 0.93078(12) 0.0322(6) Uani 1 1 d . . . . .
H34 H 0.530688 1.035049 0.946143 0.039 Uiso 1 1 calc R U . . .
C35 C 0.52344(15) 0.89070(18) 0.91639(11) 0.0265(6) Uani 1 1 d . . . . .
H35 H 0.471950 0.880041 0.922283 0.032 Uiso 1 1 calc R U . . .
C36 C 0.41757(13) 0.68369(17) 0.89395(10) 0.0179(5) Uani 1 1 d . . . . .
C37 C 0.35829(14) 0.75441(19) 0.86804(11) 0.0258(6) Uani 1 1 d . . . . .
H37 H 0.368046 0.804214 0.839004 0.031 Uiso 1 1 calc R U . . .
C38 C 0.28614(14) 0.75321(19) 0.88379(12) 0.0284(6) Uani 1 1 d . . . . .
H38 H 0.247099 0.801700 0.865375 0.034 Uiso 1 1 calc R U . . .
C39 C 0.27066(14) 0.6824(2) 0.92582(12) 0.0293(6) Uani 1 1 d . . . . .
H39 H 0.221423 0.682349 0.937146 0.035 Uiso 1 1 calc R U . . .
C40 C 0.32767(14) 0.6109(2) 0.95169(12) 0.0288(6) Uani 1 1 d . . . . .
H40 H 0.317207 0.560964 0.980350 0.035 Uiso 1 1 calc R U . . .
C41 C 0.39946(13) 0.61234(18) 0.93573(11) 0.0209(5) Uani 1 1 d . . . . .
H41 H 0.437812 0.562942 0.953898 0.025 Uiso 1 1 calc R U . . .
Si4 Si 0.45977(4) 0.51646(5) 0.75910(3) 0.01673(14) Uani 1 1 d . . . . .
C42 C 0.35176(13) 0.52937(19) 0.74979(12) 0.0258(6) Uani 1 1 d . . . . .
H42 H 0.326827 0.463408 0.742988 0.039 Uiso 1 1 calc R U . . .
H42A H 0.328793 0.571975 0.711880 0.039 Uiso 1 1 calc R U . . .
H42B H 0.342592 0.559540 0.789564 0.039 Uiso 1 1 calc R U . . .
C43 C 0.50139(13) 0.42140(16) 0.82445(10) 0.0187(5) Uani 1 1 d . . . . .
C44 C 0.45204(14) 0.37904(18) 0.85998(11) 0.0239(5) Uani 1 1 d . . . . .
H44 H 0.398949 0.401727 0.852417 0.029 Uiso 1 1 calc R U . . .
C45 C 0.47911(16) 0.30440(19) 0.90617(12) 0.0307(6) Uani 1 1 d . . . . .
H45 H 0.444309 0.276100 0.929277 0.037 Uiso 1 1 calc R U . . .
C46 C 0.55577(16) 0.27157(18) 0.91845(12) 0.0299(6) Uani 1 1 d . . . . .
H46 H 0.574445 0.221534 0.950634 0.036 Uiso 1 1 calc R U . . .
C47 C 0.60583(16) 0.31143(19) 0.88388(12) 0.0293(6) Uani 1 1 d . . . . .
H47 H 0.658960 0.288596 0.892231 0.035 Uiso 1 1 calc R U . . .
C48 C 0.57874(14) 0.38475(17) 0.83699(11) 0.0235(5) Uani 1 1 d . . . . .
H48 H 0.613459 0.410564 0.812934 0.028 Uiso 1 1 calc R U . . .
C49 C 0.47621(14) 0.46639(17) 0.67985(11) 0.0219(5) Uani 1 1 d . . . . .
C50 C 0.55010(15) 0.45518(18) 0.66631(12) 0.0274(6) Uani 1 1 d . . . . .
H50 H 0.596710 0.469719 0.699730 0.033 Uiso 1 1 calc R U . . .
C51 C 0.55706(18) 0.4234(2) 0.60530(13) 0.0359(7) Uani 1 1 d . . . . .
H51 H 0.607983 0.417405 0.597349 0.043 Uiso 1 1 calc R U . . .
C52 C 0.4904(2) 0.4003(2) 0.55617(13) 0.0421(8) Uani 1 1 d . . . . .
H52 H 0.495225 0.379851 0.514194 0.050 Uiso 1 1 calc R U . . .
C53 C 0.41743(19) 0.4072(2) 0.56829(13) 0.0402(7) Uani 1 1 d . . . . .
H53 H 0.371538 0.389908 0.534874 0.048 Uiso 1 1 calc R U . . .
C54 C 0.40972(16) 0.43949(18) 0.62932(12) 0.0298(6) Uani 1 1 d . . . . .
H54 H 0.358496 0.443352 0.636901 0.036 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
Se1 C28 1.971(2) . ?
Se1 C1 2.000(2) . ?
C1 Cl1 1.804(2) . ?
C1 Si2 1.911(2) . ?
C1 Si1 1.932(2) . ?
Si1 C2 1.866(2) . ?
Si1 C9 1.883(2) . ?
Si1 C3 1.884(2) . ?
C2 H2 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.397(3) . ?
C3 C8 1.398(3) . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.394(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
Si2 C15 1.862(2) . ?
Si2 C22 1.874(2) . ?
Si2 C16 1.879(2) . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.396(3) . ?
C16 C21 1.406(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 Cl2 1.833(2) . ?
C28 Si4 1.927(2) . ?
C28 Si3 1.959(2) . ?
Si3 C29 1.860(2) . ?
Si3 C36 1.873(2) . ?
Si3 C30 1.889(2) . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.394(3) . ?
C30 C35 1.400(3) . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.390(3) . ?
C36 C37 1.407(3) . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
Si4 C42 1.855(2) . ?
Si4 C43 1.880(2) . ?
Si4 C49 1.889(2) . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C48 1.398(3) . ?
C43 C44 1.399(3) . ?
C44 C45 1.391(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.370(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.400(3) . ?
C49 C54 1.406(3) . ?
C50 C51 1.389(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(4) . ?
C53 H53 0.9500 . ?
C54 H54 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
C28 Se1 C1 117.92(9) . . ?
Cl1 C1 Si2 108.20(11) . . ?
Cl1 C1 Si1 105.10(10) . . ?
Si2 C1 Si1 118.45(11) . . ?
Cl1 C1 Se1 112.91(11) . . ?
Si2 C1 Se1 108.76(10) . . ?
Si1 C1 Se1 103.50(10) . . ?
C2 Si1 C9 109.97(11) . . ?
C2 Si1 C3 107.58(11) . . ?
C9 Si1 C3 112.22(10) . . ?
C2 Si1 C1 109.51(9) . . ?
C9 Si1 C1 106.92(9) . . ?
C3 Si1 C1 110.65(10) . . ?
Si1 C2 H2 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
H2 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C3 C8 116.5(2) . . ?
C4 C3 Si1 119.46(18) . . ?
C8 C3 Si1 124.00(18) . . ?
C5 C4 C3 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 121.5(2) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C14 C9 C10 116.5(2) . . ?
C14 C9 Si1 119.14(18) . . ?
C10 C9 Si1 124.26(18) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 122.0(2) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C15 Si2 C22 106.03(10) . . ?
C15 Si2 C16 110.52(10) . . ?
C22 Si2 C16 111.45(10) . . ?
C15 Si2 C1 108.82(10) . . ?
C22 Si2 C1 112.43(10) . . ?
C16 Si2 C1 107.58(9) . . ?
Si2 C15 H15 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C16 C21 116.8(2) . . ?
C17 C16 Si2 118.76(16) . . ?
C21 C16 Si2 124.37(17) . . ?
C18 C17 C16 121.9(2) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C23 C22 C27 116.9(2) . . ?
C23 C22 Si2 122.12(19) . . ?
C27 C22 Si2 120.93(17) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?
Cl2 C28 Si4 106.39(11) . . ?
Cl2 C28 Si3 103.51(10) . . ?
Si4 C28 Si3 116.63(11) . . ?
Cl2 C28 Se1 113.84(11) . . ?
Si4 C28 Se1 118.45(10) . . ?
Si3 C28 Se1 97.18(10) . . ?
C29 Si3 C36 110.60(10) . . ?
C29 Si3 C30 106.38(10) . . ?
C36 Si3 C30 108.70(10) . . ?
C29 Si3 C28 110.74(10) . . ?
C36 Si3 C28 109.93(9) . . ?
C30 Si3 C28 110.42(10) . . ?
Si3 C29 H29 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C30 C35 116.1(2) . . ?
C31 C30 Si3 120.98(17) . . ?
C35 C30 Si3 122.73(18) . . ?
C32 C31 C30 122.2(2) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 121.7(2) . . ?
C34 C35 H35 119.1 . . ?
C30 C35 H35 119.1 . . ?
C41 C36 C37 116.4(2) . . ?
C41 C36 Si3 119.38(17) . . ?
C37 C36 Si3 124.17(18) . . ?
C38 C37 C36 121.6(2) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.4(2) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 122.2(2) . . ?
C40 C41 H41 118.9 . . ?
C36 C41 H41 118.9 . . ?
C42 Si4 C43 109.43(11) . . ?
C42 Si4 C49 108.73(11) . . ?
C43 Si4 C49 106.75(10) . . ?
C42 Si4 C28 108.28(10) . . ?
C43 Si4 C28 108.77(9) . . ?
C49 Si4 C28 114.79(10) . . ?
Si4 C42 H42 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C48 C43 C44 117.1(2) . . ?
C48 C43 Si4 123.38(18) . . ?
C44 C43 Si4 119.42(18) . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.8(2) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.3(2) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C50 C49 C54 116.4(2) . . ?
C50 C49 Si4 125.16(17) . . ?
C54 C49 Si4 118.46(19) . . ?
C51 C50 C49 121.7(2) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 119.6(3) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.6(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C53 C54 C49 121.4(3) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 C3 C4 -24.0(2) . . . . ?
C9 Si1 C3 C4 -145.11(18) . . . . ?
C1 Si1 C3 C4 95.55(19) . . . . ?
C2 Si1 C3 C8 155.55(19) . . . . ?
C9 Si1 C3 C8 34.5(2) . . . . ?
C1 Si1 C3 C8 -84.9(2) . . . . ?
C8 C3 C4 C5 0.7(3) . . . . ?
Si1 C3 C4 C5 -179.70(18) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C3 0.6(4) . . . . ?
C4 C3 C8 C7 -1.1(3) . . . . ?
Si1 C3 C8 C7 179.27(19) . . . . ?
C2 Si1 C9 C14 6.3(2) . . . . ?
C3 Si1 C9 C14 125.96(18) . . . . ?
C1 Si1 C9 C14 -112.55(18) . . . . ?
C2 Si1 C9 C10 -176.63(18) . . . . ?
C3 Si1 C9 C10 -56.9(2) . . . . ?
C1 Si1 C9 C10 64.6(2) . . . . ?
C14 C9 C10 C11 0.4(3) . . . . ?
Si1 C9 C10 C11 -176.82(17) . . . . ?
C9 C10 C11 C12 -1.6(4) . . . . ?
C10 C11 C12 C13 1.0(4) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C9 -2.0(3) . . . . ?
C10 C9 C14 C13 1.4(3) . . . . ?
Si1 C9 C14 C13 178.77(17) . . . . ?
C15 Si2 C16 C17 8.0(2) . . . . ?
C22 Si2 C16 C17 125.67(17) . . . . ?
C1 Si2 C16 C17 -110.65(18) . . . . ?
C15 Si2 C16 C21 -175.04(18) . . . . ?
C22 Si2 C16 C21 -57.4(2) . . . . ?
C1 Si2 C16 C21 66.3(2) . . . . ?
C21 C16 C17 C18 -1.3(3) . . . . ?
Si2 C16 C17 C18 175.84(18) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C16 -0.2(3) . . . . ?
C17 C16 C21 C20 1.3(3) . . . . ?
Si2 C16 C21 C20 -175.72(17) . . . . ?
C15 Si2 C22 C23 125.30(19) . . . . ?
C16 Si2 C22 C23 5.0(2) . . . . ?
C1 Si2 C22 C23 -115.91(19) . . . . ?
C15 Si2 C22 C27 -51.3(2) . . . . ?
C16 Si2 C22 C27 -171.59(18) . . . . ?
C1 Si2 C22 C27 67.5(2) . . . . ?
C27 C22 C23 C24 -1.3(3) . . . . ?
Si2 C22 C23 C24 -178.05(18) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C24 C25 C26 C27 -1.1(4) . . . . ?
C25 C26 C27 C22 -0.7(4) . . . . ?
C23 C22 C27 C26 1.9(4) . . . . ?
Si2 C22 C27 C26 178.7(2) . . . . ?
C29 Si3 C30 C31 58.7(2) . . . . ?
C36 Si3 C30 C31 177.78(17) . . . . ?
C28 Si3 C30 C31 -61.55(19) . . . . ?
C29 Si3 C30 C35 -116.67(19) . . . . ?
C36 Si3 C30 C35 2.4(2) . . . . ?
C28 Si3 C30 C35 123.11(19) . . . . ?
C35 C30 C31 C32 -1.0(3) . . . . ?
Si3 C30 C31 C32 -176.62(18) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 C35 -0.9(4) . . . . ?
C33 C34 C35 C30 -0.3(4) . . . . ?
C31 C30 C35 C34 1.2(3) . . . . ?
Si3 C30 C35 C34 176.74(19) . . . . ?
C29 Si3 C36 C41 -11.7(2) . . . . ?
C30 Si3 C36 C41 -128.11(18) . . . . ?
C28 Si3 C36 C41 110.92(18) . . . . ?
C29 Si3 C36 C37 166.45(19) . . . . ?
C30 Si3 C36 C37 50.0(2) . . . . ?
C28 Si3 C36 C37 -71.0(2) . . . . ?
C41 C36 C37 C38 0.5(3) . . . . ?
Si3 C36 C37 C38 -177.71(19) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C37 C38 C39 C40 -1.0(4) . . . . ?
C38 C39 C40 C41 0.9(4) . . . . ?
C39 C40 C41 C36 -0.1(4) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
Si3 C36 C41 C40 177.70(18) . . . . ?
C42 Si4 C43 C48 171.02(19) . . . . ?
C49 Si4 C43 C48 53.5(2) . . . . ?
C28 Si4 C43 C48 -70.9(2) . . . . ?
C42 Si4 C43 C44 -4.5(2) . . . . ?
C49 Si4 C43 C44 -121.97(18) . . . . ?
C28 Si4 C43 C44 113.65(18) . . . . ?
C48 C43 C44 C45 0.6(3) . . . . ?
Si4 C43 C44 C45 176.33(18) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 C45 C46 C47 -1.3(4) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C46 C47 C48 C43 1.3(4) . . . . ?
C44 C43 C48 C47 -1.6(3) . . . . ?
Si4 C43 C48 C47 -177.22(18) . . . . ?
C42 Si4 C49 C50 174.0(2) . . . . ?
C43 Si4 C49 C50 -68.0(2) . . . . ?
C28 Si4 C49 C50 52.6(2) . . . . ?
C42 Si4 C49 C54 -4.7(2) . . . . ?
C43 Si4 C49 C54 113.22(19) . . . . ?
C28 Si4 C49 C54 -126.17(18) . . . . ?
C54 C49 C50 C51 2.7(3) . . . . ?
Si4 C49 C50 C51 -176.07(19) . . . . ?
C49 C50 C51 C52 -0.9(4) . . . . ?
C50 C51 C52 C53 -1.2(4) . . . . ?
C51 C52 C53 C54 1.5(4) . . . . ?
C52 C53 C54 C49 0.4(4) . . . . ?
C50 C49 C54 C53 -2.5(3) . . . . ?
Si4 C49 C54 C53 176.42(19) . . . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_180315_0035_CSeC_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1916133'
loop_
_audit_author_name
_audit_author_address
'Koh Sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-17 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         ?
_chemical_formula_sum            'C54 H52 Se Si4'
_chemical_formula_weight         892.27

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'
Se Se -0.0929 2.2259 '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                   12.7354(8)
_cell_length_b                   21.5853(14)
_cell_length_c                   17.4791(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.496(2)
_cell_angle_gamma                90
_cell_volume                     4691.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    8416
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.34

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.938
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34655
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.387
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8658
_reflns_number_gt                6337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+6.8501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8658
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3637(3) 0.49284(16) 0.7572(2) 0.0127(8) Uani 1 1 d . . . . .
Se1 Se 0.43385(3) 0.56374(2) 0.74413(2) 0.01637(12) Uani 1 1 d . . . . .
C2 C 0.5742(3) 0.56243(17) 0.7393(2) 0.0150(8) Uani 1 1 d . . . . .
Si1 Si 0.21652(8) 0.51365(5) 0.72921(6) 0.0139(2) Uani 1 1 d . . . . .
C3 C 0.1312(3) 0.44423(18) 0.6973(3) 0.0224(9) Uani 1 1 d . . . . .
H3 H 0.138772 0.414916 0.740991 0.034 Uiso 1 1 calc R U . . .
H3A H 0.154139 0.424343 0.653260 0.034 Uiso 1 1 calc R U . . .
H3B H 0.055782 0.456942 0.680961 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1730(3) 0.55281(17) 0.8133(2) 0.0156(8) Uani 1 1 d . . . . .
C5 C 0.0745(3) 0.53927(18) 0.8321(2) 0.0185(8) Uani 1 1 d . . . . .
H5 H 0.027922 0.510249 0.800836 0.022 Uiso 1 1 calc R U . . .
C6 C 0.0427(3) 0.5669(2) 0.8949(3) 0.0254(10) Uani 1 1 d . . . . .
H6 H -0.025361 0.557245 0.905855 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1105(3) 0.60871(19) 0.9417(2) 0.0236(9) Uani 1 1 d . . . . .
H7 H 0.089710 0.627315 0.985419 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2081(3) 0.62309(19) 0.9246(2) 0.0216(9) Uani 1 1 d . . . . .
H8 H 0.254610 0.651801 0.956451 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2386(3) 0.59605(18) 0.8615(2) 0.0199(9) Uani 1 1 d . . . . .
H9 H 0.305964 0.606935 0.850212 0.024 Uiso 1 1 calc R U . . .
C10 C 0.1958(3) 0.57041(17) 0.6449(2) 0.0170(8) Uani 1 1 d . . . . .
C11 C 0.1732(3) 0.63269(19) 0.6536(2) 0.0220(9) Uani 1 1 d . . . . .
H11 H 0.169601 0.648129 0.703852 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1558(4) 0.6731(2) 0.5892(3) 0.0280(10) Uani 1 1 d . . . . .
H12 H 0.140543 0.715514 0.596269 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1606(4) 0.6516(2) 0.5159(3) 0.0322(11) Uani 1 1 d . . . . .
H13 H 0.148586 0.678961 0.472347 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1828(5) 0.5903(2) 0.5064(3) 0.0435(13) Uani 1 1 d . . . . .
H14 H 0.185872 0.575288 0.455879 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2011(4) 0.5499(2) 0.5699(3) 0.0322(11) Uani 1 1 d . . . . .
H15 H 0.217335 0.507729 0.562241 0.039 Uiso 1 1 calc R U . . .
Si2 Si 0.42282(8) 0.42884(5) 0.82416(6) 0.0133(2) Uani 1 1 d . . . . .
C16 C 0.5468(3) 0.4554(2) 0.8943(2) 0.0245(9) Uani 1 1 d . . . . .
H16 H 0.606131 0.458665 0.866893 0.037 Uiso 1 1 calc R U . . .
H16A H 0.565804 0.425440 0.937192 0.037 Uiso 1 1 calc R U . . .
H16B H 0.533699 0.495966 0.915525 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4480(3) 0.35386(17) 0.7768(2) 0.0163(8) Uani 1 1 d . . . . .
C18 C 0.5239(3) 0.31175(19) 0.8157(2) 0.0223(9) Uani 1 1 d . . . . .
H18 H 0.573360 0.324726 0.861677 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5298(3) 0.2517(2) 0.7895(3) 0.0284(10) Uani 1 1 d . . . . .
H19 H 0.581205 0.223839 0.818311 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4605(4) 0.23216(19) 0.7212(3) 0.0275(10) Uani 1 1 d . . . . .
H20 H 0.464717 0.191157 0.702301 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3855(3) 0.27335(19) 0.6811(2) 0.0235(9) Uani 1 1 d . . . . .
H21 H 0.337703 0.260615 0.634158 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3791(3) 0.33278(18) 0.7085(2) 0.0184(8) Uani 1 1 d . . . . .
H22 H 0.326449 0.360182 0.680146 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3193(3) 0.40831(17) 0.8829(2) 0.0151(8) Uani 1 1 d . . . . .
C24 C 0.2642(3) 0.35218(18) 0.8746(2) 0.0203(9) Uani 1 1 d . . . . .
H24 H 0.278437 0.322964 0.837472 0.024 Uiso 1 1 calc R U . . .
C25 C 0.1893(3) 0.3374(2) 0.9184(3) 0.0256(10) Uani 1 1 d . . . . .
H25 H 0.153308 0.298635 0.911300 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1668(3) 0.3796(2) 0.9728(2) 0.0285(10) Uani 1 1 d . . . . .
H26 H 0.114730 0.370013 1.002649 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2211(3) 0.4356(2) 0.9832(2) 0.0244(9) Uani 1 1 d . . . . .
H27 H 0.206520 0.464601 1.020477 0.029 Uiso 1 1 calc R U . . .
C28 C 0.2963(3) 0.44960(18) 0.9396(2) 0.0190(9) Uani 1 1 d . . . . .
H28 H 0.333451 0.488003 0.947919 0.023 Uiso 1 1 calc R U . . .
Si3 Si 0.61913(8) 0.64587(5) 0.74896(6) 0.0162(2) Uani 1 1 d . . . . .
Si4 Si 0.63440(8) 0.50192(5) 0.68555(6) 0.0147(2) Uani 1 1 d . . . . .
C29 C 0.7658(3) 0.65201(19) 0.7919(3) 0.0246(9) Uani 1 1 d . . . . .
H29 H 0.806049 0.630655 0.757934 0.037 Uiso 1 1 calc R U . . .
H29A H 0.781742 0.632846 0.843970 0.037 Uiso 1 1 calc R U . . .
H29B H 0.786714 0.695766 0.796457 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5452(3) 0.68586(17) 0.8173(2) 0.0169(8) Uani 1 1 d . . . . .
C31 C 0.5624(3) 0.6673(2) 0.8963(2) 0.0227(9) Uani 1 1 d . . . . .
H31 H 0.612345 0.635084 0.914574 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5081(4) 0.6949(2) 0.9479(3) 0.0293(10) Uani 1 1 d . . . . .
H32 H 0.521406 0.681598 1.000936 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4345(4) 0.7418(2) 0.9228(3) 0.0298(10) Uani 1 1 d . . . . .
H33 H 0.397610 0.760822 0.958369 0.036 Uiso 1 1 calc R U . . .
C34 C 0.4154(4) 0.7606(2) 0.8454(3) 0.0324(11) Uani 1 1 d . . . . .
H34 H 0.364498 0.792432 0.827451 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4703(3) 0.73326(18) 0.7939(3) 0.0246(9) Uani 1 1 d . . . . .
H35 H 0.456623 0.747124 0.741096 0.030 Uiso 1 1 calc R U . . .
C36 C 0.5822(3) 0.68447(18) 0.6507(2) 0.0203(9) Uani 1 1 d . . . . .
C37 C 0.6553(4) 0.72022(19) 0.6213(3) 0.0292(10) Uani 1 1 d . . . . .
H37 H 0.724965 0.727003 0.653037 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6296(5) 0.7463(2) 0.5470(3) 0.0408(13) Uani 1 1 d . . . . .
H38 H 0.681570 0.770052 0.528256 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5286(4) 0.7376(2) 0.5004(3) 0.0370(12) Uani 1 1 d . . . . .
H39 H 0.510899 0.755677 0.449619 0.044 Uiso 1 1 calc R U . . .
C40 C 0.4537(4) 0.7030(2) 0.5272(3) 0.0325(11) Uani 1 1 d . . . . .
H40 H 0.384077 0.696978 0.495026 0.039 Uiso 1 1 calc R U . . .
C41 C 0.4799(4) 0.67651(19) 0.6019(2) 0.0256(10) Uani 1 1 d . . . . .
H41 H 0.427443 0.652668 0.620028 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5268(3) 0.4586(2) 0.6171(2) 0.0246(9) Uani 1 1 d . . . . .
H42 H 0.489091 0.431463 0.647107 0.037 Uiso 1 1 calc R U . . .
H42A H 0.559134 0.433640 0.581384 0.037 Uiso 1 1 calc R U . . .
H42B H 0.475688 0.488079 0.586655 0.037 Uiso 1 1 calc R U . . .
C43 C 0.7188(3) 0.54369(17) 0.6247(2) 0.0167(8) Uani 1 1 d . . . . .
C44 C 0.8305(3) 0.5453(2) 0.6455(3) 0.0271(10) Uani 1 1 d . . . . .
H44 H 0.866343 0.524802 0.691914 0.032 Uiso 1 1 calc R U . . .
C45 C 0.8909(4) 0.5760(2) 0.6003(3) 0.0348(11) Uani 1 1 d . . . . .
H45 H 0.967029 0.577015 0.616363 0.042 Uiso 1 1 calc R U . . .
C46 C 0.8403(4) 0.6054(2) 0.5317(3) 0.0312(11) Uani 1 1 d . . . . .
H46 H 0.881396 0.626342 0.500391 0.037 Uiso 1 1 calc R U . . .
C47 C 0.7305(4) 0.6039(2) 0.5095(3) 0.0279(10) Uani 1 1 d . . . . .
H47 H 0.695371 0.623833 0.462434 0.033 Uiso 1 1 calc R U . . .
C48 C 0.6699(3) 0.57346(18) 0.5550(2) 0.0208(9) Uani 1 1 d . . . . .
H48 H 0.593712 0.572867 0.538617 0.025 Uiso 1 1 calc R U . . .
C49 C 0.7303(3) 0.44619(17) 0.7466(2) 0.0182(8) Uani 1 1 d . . . . .
C50 C 0.7996(3) 0.46387(19) 0.8159(2) 0.0219(9) Uani 1 1 d . . . . .
H50 H 0.790082 0.503031 0.838209 0.026 Uiso 1 1 calc R U . . .
C51 C 0.8827(4) 0.4255(2) 0.8532(3) 0.0307(11) Uani 1 1 d . . . . .
H51 H 0.929541 0.438523 0.900392 0.037 Uiso 1 1 calc R U . . .
C52 C 0.8968(4) 0.3683(2) 0.8214(3) 0.0386(12) Uani 1 1 d . . . . .
H52 H 0.954298 0.342203 0.846123 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8275(4) 0.3492(2) 0.7540(3) 0.0434(13) Uani 1 1 d . . . . .
H53 H 0.836276 0.309561 0.732631 0.052 Uiso 1 1 calc R U . . .
C54 C 0.7446(4) 0.3877(2) 0.7171(3) 0.0314(11) Uani 1 1 d . . . . .
H54 H 0.696735 0.373800 0.670873 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Se1 1.811(4) . ?
C1 Si2 1.862(4) . ?
C1 Si1 1.886(4) . ?
Se1 C2 1.808(3) . ?
C2 Si4 1.867(4) . ?
C2 Si3 1.886(4) . ?
Si1 C3 1.864(4) . ?
Si1 C4 1.879(4) . ?
Si1 C10 1.890(4) . ?
C3 H3 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.395(5) . ?
C4 C9 1.405(5) . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.390(5) . ?
C10 C15 1.399(6) . ?
C11 C12 1.402(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
Si2 C16 1.867(4) . ?
Si2 C17 1.876(4) . ?
Si2 C23 1.890(4) . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.392(5) . ?
C17 C22 1.396(5) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C28 1.410(5) . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
Si3 C29 1.861(4) . ?
Si3 C36 1.875(4) . ?
Si3 C30 1.884(4) . ?
Si4 C42 1.864(4) . ?
Si4 C49 1.874(4) . ?
Si4 C43 1.896(4) . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C35 1.398(5) . ?
C30 C31 1.408(6) . ?
C31 C32 1.385(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.391(6) . ?
C36 C41 1.405(6) . ?
C37 C38 1.388(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.390(6) . ?
C43 C48 1.398(5) . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.389(6) . ?
C49 C54 1.390(6) . ?
C50 C51 1.390(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(6) . ?
C53 H53 0.9500 . ?
C54 H54 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
Se1 C1 Si2 124.24(19) . . ?
Se1 C1 Si1 104.82(18) . . ?
Si2 C1 Si1 125.7(2) . . ?
C2 Se1 C1 120.82(16) . . ?
Se1 C2 Si4 123.5(2) . . ?
Se1 C2 Si3 105.34(18) . . ?
Si4 C2 Si3 124.29(19) . . ?
C3 Si1 C4 110.12(18) . . ?
C3 Si1 C1 111.62(17) . . ?
C4 Si1 C1 110.43(17) . . ?
C3 Si1 C10 108.29(18) . . ?
C4 Si1 C10 107.62(17) . . ?
C1 Si1 C10 108.64(17) . . ?
Si1 C3 H3 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
H3 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C5 C4 C9 116.5(4) . . ?
C5 C4 Si1 121.5(3) . . ?
C9 C4 Si1 122.0(3) . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C4 121.9(4) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
C11 C10 C15 117.5(4) . . ?
C11 C10 Si1 122.6(3) . . ?
C15 C10 Si1 119.9(3) . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C1 Si2 C16 110.78(18) . . ?
C1 Si2 C17 116.57(17) . . ?
C16 Si2 C17 110.68(19) . . ?
C1 Si2 C23 106.32(16) . . ?
C16 Si2 C23 107.80(18) . . ?
C17 Si2 C23 104.05(17) . . ?
Si2 C16 H16 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C18 C17 C22 116.5(4) . . ?
C18 C17 Si2 121.0(3) . . ?
C22 C17 Si2 121.5(3) . . ?
C19 C18 C17 122.2(4) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 121.9(4) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C24 C23 C28 116.5(4) . . ?
C24 C23 Si2 122.9(3) . . ?
C28 C23 Si2 120.6(3) . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C23 121.7(4) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C29 Si3 C36 111.67(19) . . ?
C29 Si3 C30 107.90(18) . . ?
C36 Si3 C30 108.45(17) . . ?
C29 Si3 C2 111.26(18) . . ?
C36 Si3 C2 109.33(18) . . ?
C30 Si3 C2 108.11(17) . . ?
C42 Si4 C2 110.43(18) . . ?
C42 Si4 C49 110.00(19) . . ?
C2 Si4 C49 116.77(18) . . ?
C42 Si4 C43 107.76(18) . . ?
C2 Si4 C43 107.09(16) . . ?
C49 Si4 C43 104.22(17) . . ?
Si3 C29 H29 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C35 C30 C31 116.5(4) . . ?
C35 C30 Si3 123.5(3) . . ?
C31 C30 Si3 119.9(3) . . ?
C32 C31 C30 121.5(4) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 122.0(4) . . ?
C34 C35 H35 119.0 . . ?
C30 C35 H35 119.0 . . ?
C37 C36 C41 116.8(4) . . ?
C37 C36 Si3 121.9(3) . . ?
C41 C36 Si3 121.2(3) . . ?
C38 C37 C36 121.9(5) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.9(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 121.3(4) . . ?
C40 C41 H41 119.3 . . ?
C36 C41 H41 119.3 . . ?
Si4 C42 H42 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C44 C43 C48 117.0(4) . . ?
C44 C43 Si4 122.5(3) . . ?
C48 C43 Si4 120.5(3) . . ?
C45 C44 C43 121.7(4) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.6(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 121.2(4) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 117.6(4) . . ?
C50 C49 Si4 122.2(3) . . ?
C54 C49 Si4 119.6(3) . . ?
C49 C50 C51 121.4(4) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C52 C51 C50 119.7(4) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 119.8(4) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.1(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 121.3(4) . . ?
C53 C54 H54 119.4 . . ?
C49 C54 H54 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 C1 Se1 C2 40.5(3) . . . . ?
Si1 C1 Se1 C2 -163.91(17) . . . . ?
C1 Se1 C2 Si4 40.7(3) . . . . ?
C1 Se1 C2 Si3 -167.41(17) . . . . ?
Se1 C1 Si1 C3 155.67(19) . . . . ?
Si2 C1 Si1 C3 -49.2(3) . . . . ?
Se1 C1 Si1 C4 -81.5(2) . . . . ?
Si2 C1 Si1 C4 73.6(3) . . . . ?
Se1 C1 Si1 C10 36.3(2) . . . . ?
Si2 C1 Si1 C10 -168.5(2) . . . . ?
C3 Si1 C4 C5 -15.0(4) . . . . ?
C1 Si1 C4 C5 -138.8(3) . . . . ?
C10 Si1 C4 C5 102.8(3) . . . . ?
C3 Si1 C4 C9 163.5(3) . . . . ?
C1 Si1 C4 C9 39.8(4) . . . . ?
C10 Si1 C4 C9 -78.7(3) . . . . ?
C9 C4 C5 C6 0.0(6) . . . . ?
Si1 C4 C5 C6 178.6(3) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C6 C7 C8 C9 -0.2(6) . . . . ?
C7 C8 C9 C4 -0.7(6) . . . . ?
C5 C4 C9 C8 0.8(6) . . . . ?
Si1 C4 C9 C8 -177.8(3) . . . . ?
C3 Si1 C10 C11 130.6(3) . . . . ?
C4 Si1 C10 C11 11.5(4) . . . . ?
C1 Si1 C10 C11 -108.0(3) . . . . ?
C3 Si1 C10 C15 -48.3(4) . . . . ?
C4 Si1 C10 C15 -167.3(3) . . . . ?
C1 Si1 C10 C15 73.1(4) . . . . ?
C15 C10 C11 C12 0.4(6) . . . . ?
Si1 C10 C11 C12 -178.4(3) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C11 C12 C13 C14 -0.1(7) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C13 C14 C15 C10 0.9(8) . . . . ?
C11 C10 C15 C14 -0.9(7) . . . . ?
Si1 C10 C15 C14 178.0(4) . . . . ?
Se1 C1 Si2 C16 15.0(3) . . . . ?
Si1 C1 Si2 C16 -135.6(2) . . . . ?
Se1 C1 Si2 C17 -112.7(2) . . . . ?
Si1 C1 Si2 C17 96.7(3) . . . . ?
Se1 C1 Si2 C23 131.8(2) . . . . ?
Si1 C1 Si2 C23 -18.7(3) . . . . ?
C1 Si2 C17 C18 156.8(3) . . . . ?
C16 Si2 C17 C18 29.0(4) . . . . ?
C23 Si2 C17 C18 -86.5(3) . . . . ?
C1 Si2 C17 C22 -35.1(4) . . . . ?
C16 Si2 C17 C22 -162.9(3) . . . . ?
C23 Si2 C17 C22 81.6(3) . . . . ?
C22 C17 C18 C19 -1.6(6) . . . . ?
Si2 C17 C18 C19 167.1(3) . . . . ?
C17 C18 C19 C20 1.9(7) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C17 0.5(6) . . . . ?
C18 C17 C22 C21 0.4(6) . . . . ?
Si2 C17 C22 C21 -168.3(3) . . . . ?
C1 Si2 C23 C24 111.9(3) . . . . ?
C16 Si2 C23 C24 -129.2(3) . . . . ?
C17 Si2 C23 C24 -11.7(4) . . . . ?
C1 Si2 C23 C28 -69.6(3) . . . . ?
C16 Si2 C23 C28 49.2(4) . . . . ?
C17 Si2 C23 C28 166.8(3) . . . . ?
C28 C23 C24 C25 0.9(6) . . . . ?
Si2 C23 C24 C25 179.4(3) . . . . ?
C23 C24 C25 C26 0.2(6) . . . . ?
C24 C25 C26 C27 -0.9(6) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C23 0.8(6) . . . . ?
C24 C23 C28 C27 -1.4(6) . . . . ?
Si2 C23 C28 C27 -180.0(3) . . . . ?
Se1 C2 Si3 C29 152.9(2) . . . . ?
Si4 C2 Si3 C29 -55.4(3) . . . . ?
Se1 C2 Si3 C36 -83.3(2) . . . . ?
Si4 C2 Si3 C36 68.4(3) . . . . ?
Se1 C2 Si3 C30 34.6(2) . . . . ?
Si4 C2 Si3 C30 -173.7(2) . . . . ?
Se1 C2 Si4 C42 15.9(3) . . . . ?
Si3 C2 Si4 C42 -130.8(2) . . . . ?
Se1 C2 Si4 C49 -110.8(2) . . . . ?
Si3 C2 Si4 C49 102.6(3) . . . . ?
Se1 C2 Si4 C43 132.9(2) . . . . ?
Si3 C2 Si4 C43 -13.7(3) . . . . ?
C29 Si3 C30 C35 125.2(4) . . . . ?
C36 Si3 C30 C35 4.1(4) . . . . ?
C2 Si3 C30 C35 -114.3(3) . . . . ?
C29 Si3 C30 C31 -56.3(4) . . . . ?
C36 Si3 C30 C31 -177.4(3) . . . . ?
C2 Si3 C30 C31 64.2(3) . . . . ?
C35 C30 C31 C32 -0.3(6) . . . . ?
Si3 C30 C31 C32 -178.9(3) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C33 C34 C35 C30 0.7(7) . . . . ?
C31 C30 C35 C34 -0.2(6) . . . . ?
Si3 C30 C35 C34 178.4(3) . . . . ?
C29 Si3 C36 C37 -8.4(4) . . . . ?
C30 Si3 C36 C37 110.3(3) . . . . ?
C2 Si3 C36 C37 -132.0(3) . . . . ?
C29 Si3 C36 C41 169.0(3) . . . . ?
C30 Si3 C36 C41 -72.2(4) . . . . ?
C2 Si3 C36 C41 45.5(4) . . . . ?
C41 C36 C37 C38 -0.8(6) . . . . ?
Si3 C36 C37 C38 176.8(3) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C39 C40 C41 C36 -0.1(7) . . . . ?
C37 C36 C41 C40 0.5(6) . . . . ?
Si3 C36 C41 C40 -177.1(3) . . . . ?
C42 Si4 C43 C44 -136.8(3) . . . . ?
C2 Si4 C43 C44 104.4(4) . . . . ?
C49 Si4 C43 C44 -19.9(4) . . . . ?
C42 Si4 C43 C48 41.9(4) . . . . ?
C2 Si4 C43 C48 -76.9(3) . . . . ?
C49 Si4 C43 C48 158.8(3) . . . . ?
C48 C43 C44 C45 1.3(6) . . . . ?
Si4 C43 C44 C45 180.0(4) . . . . ?
C43 C44 C45 C46 -1.1(7) . . . . ?
C44 C45 C46 C47 0.3(7) . . . . ?
C45 C46 C47 C48 0.2(6) . . . . ?
C46 C47 C48 C43 0.1(6) . . . . ?
C44 C43 C48 C47 -0.8(6) . . . . ?
Si4 C43 C48 C47 -179.5(3) . . . . ?
C42 Si4 C49 C50 -161.9(3) . . . . ?
C2 Si4 C49 C50 -35.1(4) . . . . ?
C43 Si4 C49 C50 82.8(4) . . . . ?
C42 Si4 C49 C54 27.5(4) . . . . ?
C2 Si4 C49 C54 154.4(3) . . . . ?
C43 Si4 C49 C54 -87.8(4) . . . . ?
C54 C49 C50 C51 2.1(6) . . . . ?
Si4 C49 C50 C51 -168.6(3) . . . . ?
C49 C50 C51 C52 -0.4(7) . . . . ?
C50 C51 C52 C53 -1.3(7) . . . . ?
C51 C52 C53 C54 1.1(8) . . . . ?
C52 C53 C54 C49 0.7(8) . . . . ?
C50 C49 C54 C53 -2.3(7) . . . . ?
Si4 C49 C54 C53 168.7(4) . . . . ?

_refine_diff_density_max         1.258
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_190510_CSeC_Br2_urao_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1916135'
loop_
_audit_author_name
_audit_author_address
'Koh Sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-17 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         'C54H52Br2SeSi4, C4H10O'
_chemical_formula_sum            'C58 H62 Br2 O Se Si4'
_chemical_formula_weight         1126.21

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'
Se Se -0.0929 2.2259 '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'
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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.0334(4)
_cell_length_b                   20.0424(6)
_cell_length_c                   22.4788(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.4760(10)
_cell_angle_gamma                90
_cell_volume                     5419.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.295
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49603
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.512
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12402
_reflns_number_gt                8779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+2.3035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12402
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_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
Se1 Se 0.62905(2) 0.25601(2) 0.59078(2) 0.01508(7) Uani 1 1 d . . . . .
C1 C 0.6820(2) 0.16887(13) 0.62082(12) 0.0155(6) Uani 1 1 d . . . . .
Br1 Br 0.84406(2) 0.15386(2) 0.60253(2) 0.02134(7) Uani 1 1 d . . . . .
Si1 Si 0.67321(6) 0.14779(4) 0.70436(3) 0.01413(16) Uani 1 1 d . . . . .
C2 C 0.7795(2) 0.19386(14) 0.74953(12) 0.0202(6) Uani 1 1 d . . . . .
H2 H 0.782163 0.176381 0.789307 0.030 Uiso 1 1 calc R U . . .
H2A H 0.760397 0.240333 0.750580 0.030 Uiso 1 1 calc R U . . .
H2B H 0.850958 0.188650 0.732044 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5346(2) 0.16573(12) 0.73815(11) 0.0140(6) Uani 1 1 d . . . . .
C4 C 0.5142(2) 0.13392(13) 0.79246(12) 0.0179(6) Uani 1 1 d . . . . .
H4 H 0.563589 0.101525 0.806508 0.021 Uiso 1 1 calc R U . . .
C5 C 0.4226(2) 0.14954(14) 0.82554(12) 0.0225(6) Uani 1 1 d . . . . .
H5 H 0.410644 0.127622 0.861277 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3486(2) 0.19779(14) 0.80542(13) 0.0217(6) Uani 1 1 d . . . . .
H6 H 0.287287 0.208819 0.827739 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3665(2) 0.22950(14) 0.75199(12) 0.0209(6) Uani 1 1 d . . . . .
H7 H 0.316501 0.261694 0.738146 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4578(2) 0.21374(13) 0.71905(12) 0.0171(6) Uani 1 1 d . . . . .
H8 H 0.468528 0.235665 0.683188 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7038(2) 0.05639(14) 0.71460(12) 0.0187(6) Uani 1 1 d . . . . .
C10 C 0.6199(3) 0.00823(14) 0.71580(12) 0.0223(6) Uani 1 1 d . . . . .
H10 H 0.546046 0.021333 0.711295 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6451(3) -0.05913(16) 0.72364(14) 0.0361(9) Uani 1 1 d . . . . .
H11 H 0.588703 -0.090834 0.723059 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7544(3) -0.07843(17) 0.73227(16) 0.0480(11) Uani 1 1 d . . . . .
H12 H 0.771515 -0.123280 0.737899 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8384(3) -0.03176(18) 0.73261(17) 0.0464(10) Uani 1 1 d . . . . .
H13 H 0.911831 -0.045140 0.738620 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8137(3) 0.03495(16) 0.72402(14) 0.0301(8) Uani 1 1 d . . . . .
H14 H 0.870970 0.066126 0.724499 0.036 Uiso 1 1 calc R U . . .
Si2 Si 0.60315(7) 0.10891(4) 0.56517(3) 0.01920(18) Uani 1 1 d . . . . .
C15 C 0.6761(3) 0.02731(14) 0.55961(13) 0.0282(7) Uani 1 1 d . . . . .
H15 H 0.689874 0.009626 0.598801 0.042 Uiso 1 1 calc R U . . .
H15A H 0.745444 0.033526 0.540193 0.042 Uiso 1 1 calc R U . . .
H15B H 0.630520 -0.003310 0.536976 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4567(3) 0.09587(14) 0.58995(12) 0.0220(7) Uani 1 1 d . . . . .
C17 C 0.4185(3) 0.03216(16) 0.60419(13) 0.0322(8) Uani 1 1 d . . . . .
H17 H 0.467196 -0.003747 0.602122 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3110(3) 0.02089(19) 0.62119(15) 0.0432(10) Uani 1 1 d . . . . .
H18 H 0.288425 -0.022074 0.630765 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2363(3) 0.0735(2) 0.62407(16) 0.0448(10) Uani 1 1 d . . . . .
H19 H 0.163704 0.066047 0.635693 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2709(3) 0.13703(18) 0.60949(14) 0.0366(8) Uani 1 1 d . . . . .
H20 H 0.221354 0.172582 0.610949 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3793(3) 0.14768(16) 0.59271(13) 0.0269(7) Uani 1 1 d . . . . .
H21 H 0.401356 0.190705 0.582954 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5985(3) 0.14642(14) 0.48824(12) 0.0225(7) Uani 1 1 d . . . . .
C23 C 0.6948(3) 0.15715(16) 0.45638(13) 0.0326(8) Uani 1 1 d . . . . .
H23 H 0.763616 0.147566 0.474176 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6902(3) 0.18195(17) 0.39843(14) 0.0402(9) Uani 1 1 d . . . . .
H24 H 0.755569 0.189032 0.378178 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5894(3) 0.19597(17) 0.37110(14) 0.0407(9) Uani 1 1 d . . . . .
H25 H 0.586405 0.213488 0.332782 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4935(3) 0.18397(18) 0.40066(14) 0.0428(10) Uani 1 1 d . . . . .
H26 H 0.425163 0.192234 0.381859 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4973(3) 0.15950(16) 0.45865(13) 0.0334(8) Uani 1 1 d . . . . .
H27 H 0.431205 0.151713 0.478060 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6766(2) 0.34139(13) 0.62841(11) 0.0144(6) Uani 1 1 d . . . . .
Br2 Br 0.62656(2) 0.35273(2) 0.71231(2) 0.01770(7) Uani 1 1 d . . . . .
Si3 Si 0.83127(6) 0.36555(4) 0.62855(3) 0.01654(17) Uani 1 1 d . . . . .
C29 C 0.8909(2) 0.34145(15) 0.55627(12) 0.0244(7) Uani 1 1 d . . . . .
H29 H 0.969311 0.350378 0.557246 0.037 Uiso 1 1 calc R U . . .
H29A H 0.855669 0.366771 0.524831 0.037 Uiso 1 1 calc R U . . .
H29B H 0.878572 0.294728 0.549381 0.037 Uiso 1 1 calc R U . . .
C30 C 0.9191(2) 0.32602(14) 0.68922(13) 0.0190(6) Uani 1 1 d . . . . .
C31 C 0.9974(2) 0.27750(14) 0.67550(13) 0.0218(6) Uani 1 1 d . . . . .
H31 H 1.002794 0.263050 0.636363 0.026 Uiso 1 1 calc R U . . .
C32 C 1.0680(2) 0.25019(15) 0.71933(14) 0.0275(7) Uani 1 1 d . . . . .
H32 H 1.118750 0.217273 0.709415 0.033 Uiso 1 1 calc R U . . .
C33 C 1.0624(3) 0.27194(16) 0.77708(15) 0.0301(8) Uani 1 1 d . . . . .
H33 H 1.109740 0.253881 0.806211 0.036 Uiso 1 1 calc R U . . .
C34 C 0.9864(3) 0.32074(15) 0.79215(14) 0.0274(7) Uani 1 1 d . . . . .
H34 H 0.982902 0.335575 0.831259 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9158(2) 0.34729(14) 0.74856(13) 0.0229(6) Uani 1 1 d . . . . .
H35 H 0.864996 0.379993 0.758949 0.028 Uiso 1 1 calc R U . . .
C36 C 0.8510(2) 0.45821(14) 0.63998(13) 0.0224(7) Uani 1 1 d . . . . .
C37 C 0.8176(3) 0.49364(15) 0.69036(14) 0.0275(7) Uani 1 1 d . . . . .
H37 H 0.773650 0.472460 0.718053 0.033 Uiso 1 1 calc R U . . .
C38 C 0.8487(3) 0.55941(16) 0.69972(16) 0.0372(9) Uani 1 1 d . . . . .
H38 H 0.825499 0.581780 0.733451 0.045 Uiso 1 1 calc R U . . .
C39 C 0.9138(3) 0.59185(17) 0.65942(19) 0.0467(10) Uani 1 1 d . . . . .
H39 H 0.935504 0.635816 0.666067 0.056 Uiso 1 1 calc R U . . .
C40 C 0.9465(3) 0.55876(17) 0.60926(19) 0.0464(10) Uani 1 1 d . . . . .
H40 H 0.989692 0.580684 0.581658 0.056 Uiso 1 1 calc R U . . .
C41 C 0.9153(3) 0.49247(15) 0.59939(15) 0.0313(8) Uani 1 1 d . . . . .
H41 H 0.937930 0.470854 0.565148 0.038 Uiso 1 1 calc R U . . .
Si4 Si 0.58136(6) 0.40146(4) 0.58051(3) 0.01480(16) Uani 1 1 d . . . . .
C42 C 0.5600(2) 0.48280(14) 0.61813(13) 0.0237(7) Uani 1 1 d . . . . .
H42 H 0.630819 0.503276 0.626598 0.036 Uiso 1 1 calc R U . . .
H42A H 0.522079 0.475691 0.654636 0.036 Uiso 1 1 calc R U . . .
H42B H 0.516229 0.511461 0.592614 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6488(2) 0.41447(14) 0.50701(12) 0.0169(6) Uani 1 1 d . . . . .
C44 C 0.6935(2) 0.47704(15) 0.49340(13) 0.0235(7) Uani 1 1 d . . . . .
H44 H 0.687359 0.511823 0.520506 0.028 Uiso 1 1 calc R U . . .
C45 C 0.7468(3) 0.48810(17) 0.44031(14) 0.0334(8) Uani 1 1 d . . . . .
H45 H 0.776633 0.529871 0.432355 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7556(3) 0.43738(19) 0.39929(14) 0.0374(9) Uani 1 1 d . . . . .
H46 H 0.791003 0.444905 0.363606 0.045 Uiso 1 1 calc R U . . .
C47 C 0.7118(3) 0.37539(18) 0.41143(13) 0.0313(8) Uani 1 1 d . . . . .
H47 H 0.717480 0.341122 0.383773 0.038 Uiso 1 1 calc R U . . .
C48 C 0.6594(2) 0.36398(15) 0.46463(12) 0.0236(7) Uani 1 1 d . . . . .
H48 H 0.630749 0.321854 0.472308 0.028 Uiso 1 1 calc R U . . .
C49 C 0.4399(2) 0.36296(13) 0.56933(12) 0.0172(6) Uani 1 1 d . . . . .
C50 C 0.3977(2) 0.34375(16) 0.51359(13) 0.0276(7) Uani 1 1 d . . . . .
H50 H 0.442216 0.347498 0.480557 0.033 Uiso 1 1 calc R U . . .
C51 C 0.2902(3) 0.31910(17) 0.50652(15) 0.0371(9) Uani 1 1 d . . . . .
H51 H 0.263736 0.306476 0.468956 0.044 Uiso 1 1 calc R U . . .
C52 C 0.2227(3) 0.31325(16) 0.55477(15) 0.0329(8) Uani 1 1 d . . . . .
H52 H 0.151021 0.296476 0.549915 0.039 Uiso 1 1 calc R U . . .
C53 C 0.2622(3) 0.33245(15) 0.61048(14) 0.0299(8) Uani 1 1 d . . . . .
H53 H 0.216816 0.328843 0.643184 0.036 Uiso 1 1 calc R U . . .
C54 C 0.3691(2) 0.35702(15) 0.61765(13) 0.0232(7) Uani 1 1 d . . . . .
H54 H 0.394642 0.369890 0.655329 0.028 Uiso 1 1 calc R U . . .
O1 O 0.0064(2) 0.35824(12) 0.93556(11) 0.0496(7) Uani 1 1 d . . . . .
C55 C 0.0630(5) 0.3010(2) 0.9543(2) 0.095(2) Uani 1 1 d . . . . .
H55 H 0.074578 0.302180 0.997153 0.113 Uiso 1 1 calc R U . . .
H55A H 0.135244 0.299388 0.936140 0.113 Uiso 1 1 calc R U . . .
C56 C -0.0025(5) 0.2403(2) 0.93715(18) 0.0769(16) Uani 1 1 d . . . . .
H56 H -0.073332 0.241588 0.955851 0.115 Uiso 1 1 calc R U . . .
H56A H 0.037273 0.201085 0.949887 0.115 Uiso 1 1 calc R U . . .
H56B H -0.013627 0.239206 0.894720 0.115 Uiso 1 1 calc R U . . .
C57 C 0.0675(4) 0.4174(2) 0.9427(3) 0.094(2) Uani 1 1 d . . . . .
H57 H 0.136368 0.414323 0.921292 0.113 Uiso 1 1 calc R U . . .
H57A H 0.085766 0.424666 0.984444 0.113 Uiso 1 1 calc R U . . .
C58 C 0.0002(4) 0.4735(2) 0.9192(2) 0.0761(15) Uani 1 1 d . . . . .
H58 H -0.018722 0.465569 0.878080 0.114 Uiso 1 1 calc R U . . .
H58A H 0.042051 0.514101 0.922890 0.114 Uiso 1 1 calc R U . . .
H58B H -0.066567 0.477200 0.941456 0.114 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
Se1 C1 1.973(3) . ?
Se1 C28 1.987(3) . ?
C1 Si1 1.931(3) . ?
C1 Si2 1.962(3) . ?
C1 Br1 2.025(3) . ?
Si1 C2 1.858(3) . ?
Si1 C9 1.882(3) . ?
Si1 C3 1.885(3) . ?
C2 H2 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C3 C8 1.394(4) . ?
C3 C4 1.405(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.398(4) . ?
C9 C14 1.401(4) . ?
C10 C11 1.394(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
Si2 C15 1.862(3) . ?
Si2 C16 1.880(3) . ?
Si2 C22 1.885(3) . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C16 C17 1.397(4) . ?
C16 C21 1.397(4) . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.388(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.394(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.394(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 Si3 1.923(3) . ?
C28 Si4 1.965(3) . ?
C28 Br2 2.008(3) . ?
Si3 C29 1.857(3) . ?
Si3 C30 1.879(3) . ?
Si3 C36 1.889(3) . ?
C29 H29 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C30 C31 1.395(4) . ?
C30 C35 1.402(4) . ?
C31 C32 1.396(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.393(4) . ?
C36 C37 1.404(4) . ?
C37 C38 1.385(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.396(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
Si4 C42 1.857(3) . ?
Si4 C43 1.877(3) . ?
Si4 C49 1.880(3) . ?
C42 H42 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C43 C48 1.398(4) . ?
C43 C44 1.402(4) . ?
C44 C45 1.387(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.378(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.380(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.385(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.394(4) . ?
C49 C54 1.402(4) . ?
C50 C51 1.389(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.376(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.383(4) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
O1 C55 1.394(4) . ?
O1 C57 1.403(5) . ?
C55 C56 1.496(6) . ?
C55 H55 0.9700 . ?
C55 H55A 0.9700 . ?
C56 H56 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C57 C58 1.474(6) . ?
C57 H57 0.9700 . ?
C57 H57A 0.9700 . ?
C58 H58 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C28 121.99(11) . . ?
Si1 C1 Si2 116.63(13) . . ?
Si1 C1 Se1 120.09(14) . . ?
Si2 C1 Se1 100.21(12) . . ?
Si1 C1 Br1 104.02(12) . . ?
Si2 C1 Br1 103.43(12) . . ?
Se1 C1 Br1 111.50(12) . . ?
C2 Si1 C9 106.68(13) . . ?
C2 Si1 C3 106.80(12) . . ?
C9 Si1 C3 108.00(12) . . ?
C2 Si1 C1 111.61(12) . . ?
C9 Si1 C1 108.45(12) . . ?
C3 Si1 C1 114.94(12) . . ?
Si1 C2 H2 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
H2 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C8 C3 C4 116.9(3) . . ?
C8 C3 Si1 126.4(2) . . ?
C4 C3 Si1 116.1(2) . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C10 C9 C14 117.7(3) . . ?
C10 C9 Si1 122.4(2) . . ?
C14 C9 Si1 119.9(2) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C15 Si2 C16 110.17(14) . . ?
C15 Si2 C22 106.95(13) . . ?
C16 Si2 C22 108.76(13) . . ?
C15 Si2 C1 111.08(13) . . ?
C16 Si2 C1 109.76(12) . . ?
C22 Si2 C1 110.05(12) . . ?
Si2 C15 H15 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C16 C21 116.4(3) . . ?
C17 C16 Si2 120.8(2) . . ?
C21 C16 Si2 122.7(2) . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 122.1(3) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C23 C22 C27 116.9(3) . . ?
C23 C22 Si2 121.8(2) . . ?
C27 C22 Si2 121.1(2) . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
Si3 C28 Si4 113.44(13) . . ?
Si3 C28 Se1 119.08(13) . . ?
Si4 C28 Se1 97.86(11) . . ?
Si3 C28 Br2 106.50(12) . . ?
Si4 C28 Br2 105.09(12) . . ?
Se1 C28 Br2 114.03(13) . . ?
C29 Si3 C30 107.62(13) . . ?
C29 Si3 C36 108.94(14) . . ?
C30 Si3 C36 104.44(12) . . ?
C29 Si3 C28 109.20(12) . . ?
C30 Si3 C28 114.91(12) . . ?
C36 Si3 C28 111.48(12) . . ?
Si3 C29 H29 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C30 C35 117.3(3) . . ?
C31 C30 Si3 120.3(2) . . ?
C35 C30 Si3 122.2(2) . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C30 121.6(3) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
C41 C36 C37 117.0(3) . . ?
C41 C36 Si3 117.8(2) . . ?
C37 C36 Si3 124.7(2) . . ?
C38 C37 C36 121.5(3) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 121.1(3) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C42 Si4 C43 110.29(13) . . ?
C42 Si4 C49 106.62(13) . . ?
C43 Si4 C49 110.46(12) . . ?
C42 Si4 C28 111.95(12) . . ?
C43 Si4 C28 107.94(12) . . ?
C49 Si4 C28 109.60(12) . . ?
Si4 C42 H42 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C48 C43 C44 117.2(3) . . ?
C48 C43 Si4 123.3(2) . . ?
C44 C43 Si4 119.6(2) . . ?
C45 C44 C43 121.3(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.4(3) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C50 C49 C54 117.3(3) . . ?
C50 C49 Si4 122.8(2) . . ?
C54 C49 Si4 119.8(2) . . ?
C51 C50 C49 121.2(3) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 C50 120.4(3) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 121.4(3) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?
C55 O1 C57 114.3(3) . . ?
O1 C55 C56 110.0(4) . . ?
O1 C55 H55 109.7 . . ?
C56 C55 H55 109.7 . . ?
O1 C55 H55A 109.7 . . ?
C56 C55 H55A 109.7 . . ?
H55 C55 H55A 108.2 . . ?
C55 C56 H56 109.5 . . ?
C55 C56 H56A 109.5 . . ?
H56 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O1 C57 C58 108.8(4) . . ?
O1 C57 H57 109.9 . . ?
C58 C57 H57 109.9 . . ?
O1 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
H57 C57 H57A 108.3 . . ?
C57 C58 H58 109.5 . . ?
C57 C58 H58A 109.5 . . ?
H58 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 C3 C8 97.1(2) . . . . ?
C9 Si1 C3 C8 -148.5(2) . . . . ?
C1 Si1 C3 C8 -27.3(3) . . . . ?
C2 Si1 C3 C4 -73.6(2) . . . . ?
C9 Si1 C3 C4 40.8(2) . . . . ?
C1 Si1 C3 C4 162.05(19) . . . . ?
C8 C3 C4 C5 -0.2(4) . . . . ?
Si1 C3 C4 C5 171.4(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 C3 0.1(4) . . . . ?
C4 C3 C8 C7 0.3(4) . . . . ?
Si1 C3 C8 C7 -170.3(2) . . . . ?
C2 Si1 C9 C10 145.5(2) . . . . ?
C3 Si1 C9 C10 31.0(3) . . . . ?
C1 Si1 C9 C10 -94.2(2) . . . . ?
C2 Si1 C9 C14 -31.7(3) . . . . ?
C3 Si1 C9 C14 -146.2(2) . . . . ?
C1 Si1 C9 C14 88.7(2) . . . . ?
C14 C9 C10 C11 -2.6(4) . . . . ?
Si1 C9 C10 C11 -179.8(2) . . . . ?
C9 C10 C11 C12 2.1(5) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
C10 C9 C14 C13 1.7(5) . . . . ?
Si1 C9 C14 C13 179.0(3) . . . . ?
C15 Si2 C16 C17 3.2(3) . . . . ?
C22 Si2 C16 C17 120.1(2) . . . . ?
C1 Si2 C16 C17 -119.4(2) . . . . ?
C15 Si2 C16 C21 -173.9(2) . . . . ?
C22 Si2 C16 C21 -57.0(3) . . . . ?
C1 Si2 C16 C21 63.4(3) . . . . ?
C21 C16 C17 C18 -1.2(4) . . . . ?
Si2 C16 C17 C18 -178.5(2) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C17 C16 C21 C20 1.0(4) . . . . ?
Si2 C16 C21 C20 178.2(2) . . . . ?
C15 Si2 C22 C23 -56.2(3) . . . . ?
C16 Si2 C22 C23 -175.2(2) . . . . ?
C1 Si2 C22 C23 64.6(3) . . . . ?
C15 Si2 C22 C27 118.3(3) . . . . ?
C16 Si2 C22 C27 -0.6(3) . . . . ?
C1 Si2 C22 C27 -120.9(2) . . . . ?
C27 C22 C23 C24 2.1(5) . . . . ?
Si2 C22 C23 C24 176.9(2) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 -1.5(5) . . . . ?
C24 C25 C26 C27 1.8(5) . . . . ?
C25 C26 C27 C22 -0.1(5) . . . . ?
C23 C22 C27 C26 -1.8(5) . . . . ?
Si2 C22 C27 C26 -176.6(3) . . . . ?
C29 Si3 C30 C31 -11.6(3) . . . . ?
C36 Si3 C30 C31 -127.3(2) . . . . ?
C28 Si3 C30 C31 110.3(2) . . . . ?
C29 Si3 C30 C35 163.1(2) . . . . ?
C36 Si3 C30 C35 47.4(3) . . . . ?
C28 Si3 C30 C35 -75.1(3) . . . . ?
C35 C30 C31 C32 1.4(4) . . . . ?
Si3 C30 C31 C32 176.3(2) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C33 C34 C35 C30 0.0(4) . . . . ?
C31 C30 C35 C34 -0.8(4) . . . . ?
Si3 C30 C35 C34 -175.6(2) . . . . ?
C29 Si3 C36 C41 -7.4(3) . . . . ?
C30 Si3 C36 C41 107.4(2) . . . . ?
C28 Si3 C36 C41 -128.0(2) . . . . ?
C29 Si3 C36 C37 -178.9(2) . . . . ?
C30 Si3 C36 C37 -64.2(3) . . . . ?
C28 Si3 C36 C37 60.5(3) . . . . ?
C41 C36 C37 C38 -1.0(4) . . . . ?
Si3 C36 C37 C38 170.6(2) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C37 C38 C39 C40 0.9(5) . . . . ?
C38 C39 C40 C41 -0.8(5) . . . . ?
C37 C36 C41 C40 1.1(4) . . . . ?
Si3 C36 C41 C40 -171.1(3) . . . . ?
C39 C40 C41 C36 -0.2(5) . . . . ?
C42 Si4 C43 C48 -169.7(2) . . . . ?
C49 Si4 C43 C48 -52.1(3) . . . . ?
C28 Si4 C43 C48 67.7(3) . . . . ?
C42 Si4 C43 C44 11.8(3) . . . . ?
C49 Si4 C43 C44 129.4(2) . . . . ?
C28 Si4 C43 C44 -110.8(2) . . . . ?
C48 C43 C44 C45 -0.5(4) . . . . ?
Si4 C43 C44 C45 178.1(2) . . . . ?
C43 C44 C45 C46 0.7(4) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C46 C47 C48 C43 0.4(4) . . . . ?
C44 C43 C48 C47 -0.1(4) . . . . ?
Si4 C43 C48 C47 -178.7(2) . . . . ?
C42 Si4 C49 C50 123.6(2) . . . . ?
C43 Si4 C49 C50 3.7(3) . . . . ?
C28 Si4 C49 C50 -115.1(2) . . . . ?
C42 Si4 C49 C54 -51.8(3) . . . . ?
C43 Si4 C49 C54 -171.6(2) . . . . ?
C28 Si4 C49 C54 69.6(2) . . . . ?
C54 C49 C50 C51 -0.7(4) . . . . ?
Si4 C49 C50 C51 -176.1(2) . . . . ?
C49 C50 C51 C52 0.1(5) . . . . ?
C50 C51 C52 C53 0.4(5) . . . . ?
C51 C52 C53 C54 -0.4(5) . . . . ?
C52 C53 C54 C49 -0.2(5) . . . . ?
C50 C49 C54 C53 0.7(4) . . . . ?
Si4 C49 C54 C53 176.3(2) . . . . ?
C57 O1 C55 C56 -172.1(4) . . . . ?
C55 O1 C57 C58 177.9(4) . . . . ?

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.097


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Et2O'
####################################################################### 
# 
# 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_190305_CSeCHCl_urao
_database_code_depnum_ccdc_archive 'CCDC 1916134'
loop_
_audit_author_name
_audit_author_address
'Koh Sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-17 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         ?
_chemical_formula_sum            'C54 H53 Cl Se Si4'
_chemical_formula_weight         928.73

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'
Cl Cl 0.1484 0.1585 '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'

_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                   17.3177(13)
_cell_length_b                   13.0257(8)
_cell_length_c                   21.8104(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.764(8)
_cell_angle_gamma                90
_cell_volume                     4734.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4118
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.55

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36404
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.755
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9304
_reflns_number_gt                5652
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+6.1298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9304
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
Se1 Se 0.53693(3) 0.79614(4) 0.24328(2) 0.03292(15) Uani 1 1 d . . . . .
C1 C 0.5519(3) 0.7894(4) 0.3367(2) 0.0286(11) Uani 1 1 d . . . . .
H1 H 0.547015 0.716320 0.349118 0.034 Uiso 0.930(3) 1 calc R U P A 1
Si1 Si 0.65906(8) 0.83474(11) 0.37425(7) 0.0304(3) Uani 1 1 d . . . . .
C2 C 0.6769(3) 0.9609(4) 0.3407(2) 0.0334(12) Uani 1 1 d . . . . .
H2 H 0.733951 0.978414 0.355821 0.050 Uiso 1 1 calc R U . . .
H3 H 0.645020 1.013821 0.354489 0.050 Uiso 1 1 calc R U . . .
H4 H 0.661077 0.956998 0.294065 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6714(3) 0.8464(4) 0.4623(2) 0.0317(12) Uani 1 1 d . . . . .
C4 C 0.6598(3) 0.7635(4) 0.4991(3) 0.0439(14) Uani 1 1 d . . . . .
H5 H 0.647198 0.698214 0.479604 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6662(3) 0.7740(5) 0.5630(3) 0.0536(17) Uani 1 1 d . . . . .
H6 H 0.657409 0.716395 0.587044 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6851(3) 0.8671(6) 0.5920(3) 0.0511(17) Uani 1 1 d . . . . .
H7 H 0.690199 0.873905 0.636288 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6968(3) 0.9516(5) 0.5572(3) 0.0453(15) Uani 1 1 d . . . . .
H8 H 0.709855 1.016358 0.577413 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6895(3) 0.9410(4) 0.4927(2) 0.0391(13) Uani 1 1 d . . . . .
H9 H 0.696909 0.999292 0.468663 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7377(3) 0.7455(4) 0.3592(3) 0.0365(13) Uani 1 1 d . . . . .
C10 C 0.7657(3) 0.7584(4) 0.3051(3) 0.0439(14) Uani 1 1 d . . . . .
H10 H 0.744343 0.812401 0.276202 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8237(3) 0.6947(5) 0.2927(3) 0.0590(18) Uani 1 1 d . . . . .
H11 H 0.841139 0.704314 0.255428 0.071 Uiso 1 1 calc R U . . .
C12 C 0.8556(3) 0.6180(6) 0.3346(4) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.895120 0.573987 0.325914 0.079 Uiso 1 1 calc R U . . .
C13 C 0.8315(3) 0.6031(5) 0.3893(4) 0.0629(19) Uani 1 1 d . . . . .
H13 H 0.854416 0.549704 0.418182 0.076 Uiso 1 1 calc R U . . .
C14 C 0.7730(3) 0.6677(4) 0.4015(3) 0.0465(14) Uani 1 1 d . . . . .
H14 H 0.756859 0.658439 0.439456 0.056 Uiso 1 1 calc R U . . .
Si2 Si 0.46946(8) 0.86728(10) 0.35659(6) 0.0285(3) Uani 1 1 d . . . . .
C15 C 0.4734(3) 0.8542(4) 0.4426(2) 0.0415(14) Uani 1 1 d . . . . .
H15 H 0.425939 0.886671 0.450463 0.062 Uiso 1 1 calc R U . . .
H16 H 0.521900 0.887802 0.468635 0.062 Uiso 1 1 calc R U . . .
H17 H 0.474420 0.781285 0.453841 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4826(3) 1.0056(4) 0.3373(2) 0.0301(11) Uani 1 1 d . . . . .
C17 C 0.5050(3) 1.0768(4) 0.3868(3) 0.0384(13) Uani 1 1 d . . . . .
H18 H 0.508766 1.054695 0.429008 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5219(3) 1.1771(4) 0.3769(3) 0.0497(15) Uani 1 1 d . . . . .
H19 H 0.538231 1.222931 0.411902 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5150(3) 1.2110(5) 0.3159(4) 0.0593(18) Uani 1 1 d . . . . .
H20 H 0.526425 1.280591 0.308674 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4914(3) 1.1437(5) 0.2652(3) 0.0493(16) Uani 1 1 d . . . . .
H21 H 0.486436 1.167274 0.223085 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4750(3) 1.0424(4) 0.2756(3) 0.0414(14) Uani 1 1 d . . . . .
H22 H 0.458334 0.996994 0.240410 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3664(3) 0.8211(4) 0.3134(2) 0.0365(13) Uani 1 1 d . . . . .
C23 C 0.3375(4) 0.7286(5) 0.3312(3) 0.0528(16) Uani 1 1 d . . . . .
H23 H 0.371103 0.689218 0.364626 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2610(4) 0.6930(6) 0.3012(4) 0.076(2) Uani 1 1 d . . . . .
H24 H 0.242233 0.630120 0.313957 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2121(4) 0.7510(8) 0.2522(4) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.160074 0.726590 0.230779 0.105 Uiso 1 1 calc R U . . .
C26 C 0.2380(4) 0.8421(7) 0.2346(3) 0.072(2) Uani 1 1 d . . . . .
H26 H 0.203946 0.881818 0.201651 0.086 Uiso 1 1 calc R U . . .
C27 C 0.3147(3) 0.8767(5) 0.2653(3) 0.0516(16) Uani 1 1 d . . . . .
H27 H 0.332225 0.940604 0.252887 0.062 Uiso 1 1 calc R U . . .
C28 C 0.4905(3) 0.6702(3) 0.2006(2) 0.0288(11) Uani 1 1 d . . . . .
H28 H 0.434784 0.665350 0.205269 0.035 Uiso 0.070(3) 1 calc R U P A 2
Cl1A Cl 0.38535(7) 0.65244(10) 0.20194(6) 0.0324(4) Uani 0.930(3) 1 d . . P A 1
Si3 Si 0.48059(8) 0.70386(11) 0.11211(6) 0.0310(3) Uani 1 1 d . . . . .
C29 C 0.4144(3) 0.6102(4) 0.0578(2) 0.0389(13) Uani 1 1 d . . . . .
H29 H 0.361149 0.610679 0.065462 0.058 Uiso 1 1 calc R U . . .
H30 H 0.437590 0.541311 0.065964 0.058 Uiso 1 1 calc R U . . .
H31 H 0.409501 0.629426 0.013495 0.058 Uiso 1 1 calc R U . . .
C30 C 0.5825(3) 0.7068(4) 0.0979(2) 0.0327(11) Uani 1 1 d . . . . .
C31 C 0.6419(3) 0.7775(4) 0.1241(3) 0.0440(14) Uani 1 1 d . . . . .
H32 H 0.631371 0.829205 0.151485 0.053 Uiso 1 1 calc R U . . .
C32 C 0.7163(3) 0.7753(4) 0.1119(3) 0.0461(15) Uani 1 1 d . . . . .
H33 H 0.755983 0.824964 0.130287 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7319(3) 0.7001(5) 0.0726(3) 0.0503(15) Uani 1 1 d . . . . .
H34 H 0.782669 0.697508 0.063877 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6743(4) 0.6291(5) 0.0460(3) 0.0592(17) Uani 1 1 d . . . . .
H35 H 0.685412 0.577493 0.018812 0.071 Uiso 1 1 calc R U . . .
C35 C 0.6004(3) 0.6316(4) 0.0585(2) 0.0425(14) Uani 1 1 d . . . . .
H36 H 0.561218 0.581507 0.039867 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4325(3) 0.8332(4) 0.0948(2) 0.0375(13) Uani 1 1 d . . . . .
C37 C 0.3537(3) 0.8494(4) 0.0956(3) 0.0567(17) Uani 1 1 d . . . . .
H37 H 0.324777 0.793578 0.106610 0.068 Uiso 1 1 calc R U . . .
C38 C 0.3152(4) 0.9422(5) 0.0813(3) 0.0640(19) Uani 1 1 d . . . . .
H38 H 0.261784 0.949915 0.084264 0.077 Uiso 1 1 calc R U . . .
C39 C 0.3532(4) 1.0226(5) 0.0629(4) 0.082(2) Uani 1 1 d . . . . .
H39 H 0.326931 1.086652 0.051854 0.098 Uiso 1 1 calc R U . . .
C40 C 0.4312(5) 1.0082(5) 0.0608(5) 0.123(4) Uani 1 1 d . . . . .
H40 H 0.459268 1.063539 0.048351 0.147 Uiso 1 1 calc R U . . .
C41 C 0.4689(4) 0.9159(5) 0.0764(4) 0.084(3) Uani 1 1 d . . . . .
H41 H 0.522751 0.909098 0.074273 0.101 Uiso 1 1 calc R U . . .
Si4 Si 0.54286(8) 0.54440(10) 0.23185(7) 0.0298(3) Uani 1 1 d . . . . .
C42 C 0.6505(3) 0.5517(4) 0.2336(3) 0.0407(13) Uani 1 1 d . . . . .
H42 H 0.675286 0.483895 0.243831 0.061 Uiso 1 1 calc R U . . .
H43 H 0.677869 0.601209 0.266095 0.061 Uiso 1 1 calc R U . . .
H44 H 0.655302 0.573692 0.191827 0.061 Uiso 1 1 calc R U . . .
C43 C 0.4955(3) 0.4375(3) 0.1770(2) 0.0308(11) Uani 1 1 d . . . . .
C44 C 0.5395(3) 0.3912(4) 0.1396(2) 0.0394(13) Uani 1 1 d . . . . .
H45 H 0.592756 0.413631 0.143460 0.047 Uiso 1 1 calc R U . . .
C45 C 0.5076(4) 0.3137(4) 0.0972(3) 0.0526(16) Uani 1 1 d . . . . .
H46 H 0.539184 0.282489 0.072907 0.063 Uiso 1 1 calc R U . . .
C46 C 0.4307(4) 0.2819(4) 0.0904(3) 0.0542(17) Uani 1 1 d . . . . .
H47 H 0.408222 0.229995 0.060241 0.065 Uiso 1 1 calc R U . . .
C47 C 0.3853(4) 0.3246(4) 0.1269(3) 0.0546(17) Uani 1 1 d . . . . .
H48 H 0.332118 0.301242 0.122403 0.066 Uiso 1 1 calc R U . . .
C48 C 0.4176(3) 0.4018(4) 0.1703(3) 0.0438(14) Uani 1 1 d . . . . .
H49 H 0.386345 0.430654 0.195619 0.053 Uiso 1 1 calc R U . . .
C49 C 0.5376(3) 0.5131(4) 0.3151(2) 0.0348(12) Uani 1 1 d . . . . .
C50 C 0.4665(3) 0.5005(4) 0.3333(3) 0.0416(13) Uani 1 1 d . . . . .
H50 H 0.416621 0.513607 0.302990 0.050 Uiso 1 1 calc R U . . .
C51 C 0.4669(4) 0.4698(4) 0.3936(3) 0.0530(16) Uani 1 1 d . . . . .
H51 H 0.417558 0.462368 0.404377 0.064 Uiso 1 1 calc R U . . .
C52 C 0.5382(4) 0.4498(4) 0.4386(3) 0.0520(16) Uani 1 1 d . . . . .
H52 H 0.538274 0.428029 0.480175 0.062 Uiso 1 1 calc R U . . .
C53 C 0.6097(4) 0.4618(5) 0.4225(3) 0.0547(16) Uani 1 1 d . . . . .
H53 H 0.659314 0.448721 0.453189 0.066 Uiso 1 1 calc R U . . .
C54 C 0.6087(3) 0.4931(4) 0.3616(3) 0.0428(14) Uani 1 1 d . . . . .
H54 H 0.658213 0.501021 0.351193 0.051 Uiso 1 1 calc R U . . .
Cl1B Cl 0.5571(16) 0.6800(15) 0.3912(10) 0.061(8) Uani 0.070(3) 1 d . . 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
Se1 C28 1.949(5) . ?
Se1 C1 1.985(4) . ?
C1 Cl1B 1.84(2) . ?
C1 Si2 1.895(5) . ?
C1 Si1 1.907(5) . ?
C1 H1 1.0000 . ?
Si1 C2 1.859(5) . ?
Si1 C3 1.880(5) . ?
Si1 C9 1.887(5) . ?
C2 H2 0.9800 . ?
C2 H3 0.9800 . ?
C2 H4 0.9800 . ?
C3 C4 1.392(7) . ?
C3 C8 1.394(7) . ?
C4 C5 1.375(7) . ?
C4 H5 0.9500 . ?
C5 C6 1.366(8) . ?
C5 H6 0.9500 . ?
C6 C7 1.383(8) . ?
C6 H7 0.9500 . ?
C7 C8 1.386(7) . ?
C7 H8 0.9500 . ?
C8 H9 0.9500 . ?
C9 C14 1.394(7) . ?
C9 C10 1.402(7) . ?
C10 C11 1.385(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
Si2 C15 1.866(5) . ?
Si2 C22 1.877(5) . ?
Si2 C16 1.878(5) . ?
C15 H15 0.9800 . ?
C15 H16 0.9800 . ?
C15 H17 0.9800 . ?
C16 C17 1.395(7) . ?
C16 C21 1.400(7) . ?
C17 C18 1.369(7) . ?
C17 H18 0.9500 . ?
C18 C19 1.375(8) . ?
C18 H19 0.9500 . ?
C19 C20 1.383(8) . ?
C19 H20 0.9500 . ?
C20 C21 1.382(7) . ?
C20 H21 0.9500 . ?
C21 H22 0.9500 . ?
C22 C27 1.384(7) . ?
C22 C23 1.399(7) . ?
C23 C24 1.389(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.361(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 Cl1A 1.844(5) . ?
C28 Si4 1.906(5) . ?
C28 Si3 1.941(5) . ?
C28 H28 1.0000 . ?
Si3 C29 1.862(5) . ?
Si3 C36 1.873(5) . ?
Si3 C30 1.874(5) . ?
C29 H29 0.9800 . ?
C29 H30 0.9800 . ?
C29 H31 0.9800 . ?
C30 C31 1.384(7) . ?
C30 C35 1.392(7) . ?
C31 C32 1.386(7) . ?
C31 H32 0.9500 . ?
C32 C33 1.375(8) . ?
C32 H33 0.9500 . ?
C33 C34 1.368(8) . ?
C33 H34 0.9500 . ?
C34 C35 1.379(7) . ?
C34 H35 0.9500 . ?
C35 H36 0.9500 . ?
C36 C41 1.362(8) . ?
C36 C37 1.386(7) . ?
C37 C38 1.374(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.354(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.367(9) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
Si4 C42 1.857(5) . ?
Si4 C43 1.874(5) . ?
Si4 C49 1.887(5) . ?
C42 H42 0.9800 . ?
C42 H43 0.9800 . ?
C42 H44 0.9800 . ?
C43 C48 1.395(7) . ?
C43 C44 1.395(7) . ?
C44 C45 1.378(7) . ?
C44 H45 0.9500 . ?
C45 C46 1.364(8) . ?
C45 H46 0.9500 . ?
C46 C47 1.378(8) . ?
C46 H47 0.9500 . ?
C47 C48 1.390(7) . ?
C47 H48 0.9500 . ?
C48 H49 0.9500 . ?
C49 C54 1.391(7) . ?
C49 C50 1.401(7) . ?
C50 C51 1.373(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(7) . ?
C53 H53 0.9500 . ?
C54 H54 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
C28 Se1 C1 112.0(2) . . ?
Cl1B C1 Si2 100.0(8) . . ?
Cl1B C1 Si1 95.2(8) . . ?
Si2 C1 Si1 116.2(2) . . ?
Cl1B C1 Se1 131.8(7) . . ?
Si2 C1 Se1 108.4(2) . . ?
Si1 C1 Se1 105.5(2) . . ?
Si2 C1 H1 108.8 . . ?
Si1 C1 H1 108.8 . . ?
Se1 C1 H1 108.8 . . ?
C2 Si1 C3 110.2(2) . . ?
C2 Si1 C9 105.8(2) . . ?
C3 Si1 C9 109.9(2) . . ?
C2 Si1 C1 110.5(2) . . ?
C3 Si1 C1 106.9(2) . . ?
C9 Si1 C1 113.5(2) . . ?
Si1 C2 H2 109.5 . . ?
Si1 C2 H3 109.5 . . ?
H2 C2 H3 109.5 . . ?
Si1 C2 H4 109.5 . . ?
H2 C2 H4 109.5 . . ?
H3 C2 H4 109.5 . . ?
C4 C3 C8 117.5(5) . . ?
C4 C3 Si1 122.2(4) . . ?
C8 C3 Si1 120.3(4) . . ?
C5 C4 C3 121.6(6) . . ?
C5 C4 H5 119.2 . . ?
C3 C4 H5 119.2 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H6 120.0 . . ?
C4 C5 H6 120.0 . . ?
C5 C6 C7 120.4(5) . . ?
C5 C6 H7 119.8 . . ?
C7 C6 H7 119.8 . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 H8 120.3 . . ?
C8 C7 H8 120.3 . . ?
C7 C8 C3 121.1(5) . . ?
C7 C8 H9 119.4 . . ?
C3 C8 H9 119.4 . . ?
C14 C9 C10 117.1(5) . . ?
C14 C9 Si1 122.7(4) . . ?
C10 C9 Si1 120.2(4) . . ?
C11 C10 C9 121.8(6) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 121.2(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 119.1(6) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 121.4(6) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C15 Si2 C22 104.2(2) . . ?
C15 Si2 C16 109.8(2) . . ?
C22 Si2 C16 110.6(2) . . ?
C15 Si2 C1 110.9(2) . . ?
C22 Si2 C1 112.7(2) . . ?
C16 Si2 C1 108.5(2) . . ?
Si2 C15 H15 109.5 . . ?
Si2 C15 H16 109.5 . . ?
H15 C15 H16 109.5 . . ?
Si2 C15 H17 109.5 . . ?
H15 C15 H17 109.5 . . ?
H16 C15 H17 109.5 . . ?
C17 C16 C21 116.7(5) . . ?
C17 C16 Si2 119.3(4) . . ?
C21 C16 Si2 123.9(4) . . ?
C18 C17 C16 122.6(5) . . ?
C18 C17 H18 118.7 . . ?
C16 C17 H18 118.7 . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H19 120.2 . . ?
C19 C18 H19 120.2 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H20 120.0 . . ?
C20 C19 H20 120.0 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H21 119.9 . . ?
C19 C20 H21 119.9 . . ?
C20 C21 C16 121.0(5) . . ?
C20 C21 H22 119.5 . . ?
C16 C21 H22 119.5 . . ?
C27 C22 C23 117.1(5) . . ?
C27 C22 Si2 122.9(4) . . ?
C23 C22 Si2 120.0(4) . . ?
C24 C23 C22 121.6(7) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.9(7) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.5(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 122.1(7) . . ?
C22 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
Cl1A C28 Si4 105.2(2) . . ?
Cl1A C28 Si3 102.9(2) . . ?
Si4 C28 Si3 117.1(2) . . ?
Cl1A C28 Se1 112.2(2) . . ?
Si4 C28 Se1 117.3(3) . . ?
Si3 C28 Se1 101.4(2) . . ?
Si4 C28 H28 106.7 . . ?
Si3 C28 H28 106.7 . . ?
Se1 C28 H28 106.7 . . ?
C29 Si3 C36 107.3(2) . . ?
C29 Si3 C30 110.7(2) . . ?
C36 Si3 C30 109.6(2) . . ?
C29 Si3 C28 110.9(2) . . ?
C36 Si3 C28 108.6(2) . . ?
C30 Si3 C28 109.6(2) . . ?
Si3 C29 H29 109.5 . . ?
Si3 C29 H30 109.5 . . ?
H29 C29 H30 109.5 . . ?
Si3 C29 H31 109.5 . . ?
H29 C29 H31 109.5 . . ?
H30 C29 H31 109.5 . . ?
C31 C30 C35 117.3(5) . . ?
C31 C30 Si3 125.0(4) . . ?
C35 C30 Si3 117.8(4) . . ?
C30 C31 C32 122.2(5) . . ?
C30 C31 H32 118.9 . . ?
C32 C31 H32 118.9 . . ?
C33 C32 C31 119.0(5) . . ?
C33 C32 H33 120.5 . . ?
C31 C32 H33 120.5 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H34 119.9 . . ?
C32 C33 H34 119.9 . . ?
C33 C34 C35 120.6(6) . . ?
C33 C34 H35 119.7 . . ?
C35 C34 H35 119.7 . . ?
C34 C35 C30 120.9(5) . . ?
C34 C35 H36 119.6 . . ?
C30 C35 H36 119.6 . . ?
C41 C36 C37 114.8(5) . . ?
C41 C36 Si3 123.7(4) . . ?
C37 C36 Si3 121.3(4) . . ?
C38 C37 C36 123.3(5) . . ?
C38 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
C39 C38 C37 120.2(6) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 117.7(6) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
C41 C40 C39 121.3(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C36 C41 C40 122.7(6) . . ?
C36 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C42 Si4 C43 108.3(2) . . ?
C42 Si4 C49 107.6(2) . . ?
C43 Si4 C49 109.1(2) . . ?
C42 Si4 C28 109.9(2) . . ?
C43 Si4 C28 109.1(2) . . ?
C49 Si4 C28 112.8(2) . . ?
Si4 C42 H42 109.5 . . ?
Si4 C42 H43 109.5 . . ?
H42 C42 H43 109.5 . . ?
Si4 C42 H44 109.5 . . ?
H42 C42 H44 109.5 . . ?
H43 C42 H44 109.5 . . ?
C48 C43 C44 117.4(5) . . ?
C48 C43 Si4 123.9(4) . . ?
C44 C43 Si4 118.7(4) . . ?
C45 C44 C43 121.7(5) . . ?
C45 C44 H45 119.1 . . ?
C43 C44 H45 119.1 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H46 120.1 . . ?
C44 C45 H46 120.1 . . ?
C45 C46 C47 120.5(6) . . ?
C45 C46 H47 119.7 . . ?
C47 C46 H47 119.7 . . ?
C46 C47 C48 119.9(6) . . ?
C46 C47 H48 120.1 . . ?
C48 C47 H48 120.1 . . ?
C47 C48 C43 120.7(5) . . ?
C47 C48 H49 119.7 . . ?
C43 C48 H49 119.7 . . ?
C54 C49 C50 116.3(5) . . ?
C54 C49 Si4 118.5(4) . . ?
C50 C49 Si4 125.0(4) . . ?
C51 C50 C49 122.0(5) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C52 120.5(6) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 119.3(5) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C52 C53 C54 119.8(6) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C49 122.1(5) . . ?
C53 C54 H54 118.9 . . ?
C49 C54 H54 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 C3 C4 178.7(4) . . . . ?
C9 Si1 C3 C4 -65.1(4) . . . . ?
C1 Si1 C3 C4 58.5(4) . . . . ?
C2 Si1 C3 C8 1.4(4) . . . . ?
C9 Si1 C3 C8 117.6(4) . . . . ?
C1 Si1 C3 C8 -118.8(4) . . . . ?
C8 C3 C4 C5 -0.3(7) . . . . ?
Si1 C3 C4 C5 -177.6(4) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C4 C5 C6 C7 0.9(8) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C6 C7 C8 C3 -0.8(7) . . . . ?
C4 C3 C8 C7 1.0(7) . . . . ?
Si1 C3 C8 C7 178.4(4) . . . . ?
C2 Si1 C9 C14 145.4(4) . . . . ?
C3 Si1 C9 C14 26.4(5) . . . . ?
C1 Si1 C9 C14 -93.2(5) . . . . ?
C2 Si1 C9 C10 -31.8(5) . . . . ?
C3 Si1 C9 C10 -150.8(4) . . . . ?
C1 Si1 C9 C10 89.5(4) . . . . ?
C14 C9 C10 C11 2.3(8) . . . . ?
Si1 C9 C10 C11 179.7(4) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C10 C9 C14 C13 -2.3(8) . . . . ?
Si1 C9 C14 C13 -179.6(4) . . . . ?
C12 C13 C14 C9 1.0(9) . . . . ?
Cl1B C1 Si2 C15 33.9(8) . . . . ?
Si1 C1 Si2 C15 -67.0(3) . . . . ?
Se1 C1 Si2 C15 174.4(2) . . . . ?
Cl1B C1 Si2 C22 -82.5(7) . . . . ?
Si1 C1 Si2 C22 176.5(3) . . . . ?
Se1 C1 Si2 C22 58.0(3) . . . . ?
Cl1B C1 Si2 C16 154.6(7) . . . . ?
Si1 C1 Si2 C16 53.7(3) . . . . ?
Se1 C1 Si2 C16 -64.9(3) . . . . ?
C15 Si2 C16 C17 9.5(4) . . . . ?
C22 Si2 C16 C17 124.0(4) . . . . ?
C1 Si2 C16 C17 -111.9(4) . . . . ?
C15 Si2 C16 C21 -173.7(4) . . . . ?
C22 Si2 C16 C21 -59.2(4) . . . . ?
C1 Si2 C16 C21 64.9(4) . . . . ?
C21 C16 C17 C18 -2.3(7) . . . . ?
Si2 C16 C17 C18 174.7(4) . . . . ?
C16 C17 C18 C19 1.5(8) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C19 C20 C21 C16 -0.6(8) . . . . ?
C17 C16 C21 C20 1.8(7) . . . . ?
Si2 C16 C21 C20 -175.1(4) . . . . ?
C15 Si2 C22 C27 129.3(4) . . . . ?
C16 Si2 C22 C27 11.3(5) . . . . ?
C1 Si2 C22 C27 -110.3(4) . . . . ?
C15 Si2 C22 C23 -48.0(4) . . . . ?
C16 Si2 C22 C23 -165.9(4) . . . . ?
C1 Si2 C22 C23 72.4(4) . . . . ?
C27 C22 C23 C24 1.2(8) . . . . ?
Si2 C22 C23 C24 178.6(4) . . . . ?
C22 C23 C24 C25 0.1(9) . . . . ?
C23 C24 C25 C26 -1.3(10) . . . . ?
C24 C25 C26 C27 1.1(10) . . . . ?
C23 C22 C27 C26 -1.5(8) . . . . ?
Si2 C22 C27 C26 -178.8(4) . . . . ?
C25 C26 C27 C22 0.3(9) . . . . ?
C29 Si3 C30 C31 170.9(4) . . . . ?
C36 Si3 C30 C31 52.7(5) . . . . ?
C28 Si3 C30 C31 -66.4(5) . . . . ?
C29 Si3 C30 C35 -9.8(5) . . . . ?
C36 Si3 C30 C35 -128.0(4) . . . . ?
C28 Si3 C30 C35 112.9(4) . . . . ?
C35 C30 C31 C32 0.5(8) . . . . ?
Si3 C30 C31 C32 179.8(4) . . . . ?
C30 C31 C32 C33 -0.4(8) . . . . ?
C31 C32 C33 C34 0.2(9) . . . . ?
C32 C33 C34 C35 -0.3(9) . . . . ?
C33 C34 C35 C30 0.4(9) . . . . ?
C31 C30 C35 C34 -0.5(8) . . . . ?
Si3 C30 C35 C34 -179.8(4) . . . . ?
C29 Si3 C36 C41 -121.9(6) . . . . ?
C30 Si3 C36 C41 -1.6(6) . . . . ?
C28 Si3 C36 C41 118.1(6) . . . . ?
C29 Si3 C36 C37 53.4(5) . . . . ?
C30 Si3 C36 C37 173.7(5) . . . . ?
C28 Si3 C36 C37 -66.5(5) . . . . ?
C41 C36 C37 C38 -2.2(10) . . . . ?
Si3 C36 C37 C38 -177.9(5) . . . . ?
C36 C37 C38 C39 2.6(11) . . . . ?
C37 C38 C39 C40 -1.6(12) . . . . ?
C38 C39 C40 C41 0.4(15) . . . . ?
C37 C36 C41 C40 1.0(12) . . . . ?
Si3 C36 C41 C40 176.6(7) . . . . ?
C39 C40 C41 C36 -0.1(16) . . . . ?
C42 Si4 C43 C48 171.7(4) . . . . ?
C49 Si4 C43 C48 54.9(5) . . . . ?
C28 Si4 C43 C48 -68.6(5) . . . . ?
C42 Si4 C43 C44 -9.3(4) . . . . ?
C49 Si4 C43 C44 -126.2(4) . . . . ?
C28 Si4 C43 C44 110.3(4) . . . . ?
C48 C43 C44 C45 0.4(7) . . . . ?
Si4 C43 C44 C45 -178.6(4) . . . . ?
C43 C44 C45 C46 1.2(8) . . . . ?
C44 C45 C46 C47 -2.0(9) . . . . ?
C45 C46 C47 C48 1.1(9) . . . . ?
C46 C47 C48 C43 0.5(8) . . . . ?
C44 C43 C48 C47 -1.3(8) . . . . ?
Si4 C43 C48 C47 177.6(4) . . . . ?
C42 Si4 C49 C54 -4.8(5) . . . . ?
C43 Si4 C49 C54 112.5(4) . . . . ?
C28 Si4 C49 C54 -126.2(4) . . . . ?
C42 Si4 C49 C50 -179.6(4) . . . . ?
C43 Si4 C49 C50 -62.3(5) . . . . ?
C28 Si4 C49 C50 59.0(5) . . . . ?
C54 C49 C50 C51 -0.1(8) . . . . ?
Si4 C49 C50 C51 174.7(4) . . . . ?
C49 C50 C51 C52 -0.3(9) . . . . ?
C50 C51 C52 C53 0.6(9) . . . . ?
C51 C52 C53 C54 -0.4(9) . . . . ?
C52 C53 C54 C49 0.0(9) . . . . ?
C50 C49 C54 C53 0.3(8) . . . . ?
Si4 C49 C54 C53 -174.9(4) . . . . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.086

