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

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

data_sad_a
_database_code_depnum_ccdc_archive 'CCDC 1976852'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H70 Si2 Zr'
_chemical_formula_weight         794.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.5364 2.6141 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.5487(9)
_cell_length_b                   17.0980(12)
_cell_length_c                   21.7789(16)
_cell_angle_alpha                79.764(2)
_cell_angle_beta                 87.198(2)
_cell_angle_gamma                88.546(2)
_cell_volume                     4592.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      20.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71186
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.282
_diffrn_reflns_theta_max         20.844
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19626
_reflns_number_gt                14559
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'

_refine_special_details          
;
One tBu group was found disordered and modeled using SIMU and RIGU 
restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+2.8111P] 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         19626
_refine_ls_number_parameters     986
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.97444(2) 1.06061(2) 0.27565(2) 0.01338(6) Uani 1 1 d . . . . .
C1 C 0.87568(18) 0.96431(14) 0.33363(11) 0.0139(5) Uani 1 1 d . . . . .
Si1 Si 0.85876(6) 1.09809(4) 0.11730(3) 0.01792(16) Uani 1 1 d . . . . .
Zr2 Zr 0.51211(2) 0.67845(2) 0.73728(2) 0.01380(6) Uani 1 1 d . . . . .
C2 C 0.80072(18) 0.94826(14) 0.29453(11) 0.0127(5) Uani 1 1 d . . . . .
Si2 Si 0.88179(6) 0.91597(5) 0.41698(3) 0.01959(16) Uani 1 1 d . . . . .
Si4 Si 0.65420(6) 0.65970(4) 0.88697(3) 0.02014(16) Uani 1 1 d . . . . .
C4 C 0.86345(18) 1.04726(14) 0.20070(12) 0.0151(5) Uani 1 1 d . . . . .
C7 C 1.1221(2) 1.04444(18) 0.19490(14) 0.0306(7) Uani 1 1 d . . . . .
H7 H 1.1255 1.0719 0.1503 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4692(2) 0.8715(2) 0.48190(13) 0.0365(8) Uani 1 1 d . . . . .
H29A H 0.4110 0.8893 0.5080 0.055 Uiso 1 1 calc R U . . .
H29B H 0.5363 0.8948 0.4905 0.055 Uiso 1 1 calc R U . . .
H29C H 0.4756 0.8134 0.4913 0.055 Uiso 1 1 calc R U . . .
C6 C 1.08209(19) 0.96785(17) 0.21742(13) 0.0235(6) Uani 1 1 d . . . . .
H6 H 1.0525 0.9315 0.1915 0.028 Uiso 1 1 calc R U . . .
C5 C 1.1065(2) 0.94726(16) 0.28035(13) 0.0247(6) Uani 1 1 d . . . . .
H5 H 1.0980 0.8935 0.3068 0.030 Uiso 1 1 calc R U . . .
C8 C 1.1693(2) 1.07008(18) 0.24434(16) 0.0346(8) Uani 1 1 d . . . . .
H8 H 1.2131 1.1188 0.2409 0.042 Uiso 1 1 calc R U . . .
C9 C 1.1595(2) 1.01063(19) 0.29659(15) 0.0311(7) Uani 1 1 d . . . . .
H9 H 1.1959 1.0095 0.3366 0.037 Uiso 1 1 calc R U . . .
C10 C 1.0218(2) 1.17979(18) 0.32261(16) 0.0365(8) Uani 1 1 d . . . . .
H10 H 1.0953 1.1936 0.3324 0.044 Uiso 1 1 calc R U . . .
C11 C 0.9481(2) 1.13785(17) 0.36476(14) 0.0306(7) Uani 1 1 d . . . . .
H11 H 0.9593 1.1166 0.4098 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8502(2) 1.14121(17) 0.33517(14) 0.0280(7) Uani 1 1 d . . . . .
H12 H 0.7800 1.1232 0.3559 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8651(2) 1.18486(17) 0.27474(14) 0.0316(7) Uani 1 1 d . . . . .
H13 H 0.8073 1.2040 0.2454 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9713(3) 1.20839(17) 0.26686(15) 0.0344(7) Uani 1 1 d . . . . .
H14 H 1.0021 1.2471 0.2309 0.041 Uiso 1 1 calc R U . . .
C15 C 1.0216(2) 0.92171(17) 0.44272(12) 0.0254(6) Uani 1 1 d . . . . .
H15A H 1.0243 0.8993 0.4873 0.038 Uiso 1 1 calc R U . . .
H15B H 1.0432 0.9774 0.4356 0.038 Uiso 1 1 calc R U . . .
H15C H 1.0701 0.8915 0.4187 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7921(2) 0.9677(2) 0.46943(13) 0.0351(8) Uani 1 1 d . . . . .
H16A H 0.8004 0.9424 0.5130 0.053 Uiso 1 1 calc R U . . .
H16B H 0.7177 0.9638 0.4586 0.053 Uiso 1 1 calc R U . . .
H16C H 0.8114 1.0237 0.4640 0.053 Uiso 1 1 calc R U . . .
C17 C 0.8493(2) 0.80817(18) 0.43287(14) 0.0353(8) Uani 1 1 d . . . . .
H17A H 0.8724 0.7841 0.4744 0.053 Uiso 1 1 calc R U . . .
H17B H 0.8863 0.7817 0.4014 0.053 Uiso 1 1 calc R U . . .
H17C H 0.7721 0.8021 0.4312 0.053 Uiso 1 1 calc R U . . .
C18 C 0.9213(2) 1.19808(15) 0.10813(13) 0.0249(6) Uani 1 1 d . . . . .
H18A H 0.9248 1.2227 0.0639 0.037 Uiso 1 1 calc R U . . .
H18B H 0.9936 1.1919 0.1236 0.037 Uiso 1 1 calc R U . . .
H18C H 0.8784 1.2319 0.1321 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9367(3) 1.04393(18) 0.06223(14) 0.0349(7) Uani 1 1 d . . . . .
H19A H 0.9425 1.0776 0.0208 0.052 Uiso 1 1 calc R U . . .
H19B H 0.9003 0.9948 0.0593 0.052 Uiso 1 1 calc R U . . .
H19C H 1.0082 1.0310 0.0776 0.052 Uiso 1 1 calc R U . . .
C21 C 0.71055(18) 0.89273(14) 0.31738(11) 0.0129(5) Uani 1 1 d . . . . .
C20 C 0.7206(2) 1.11529(18) 0.08931(13) 0.0328(7) Uani 1 1 d . . . . .
H20A H 0.7228 1.1502 0.0484 0.049 Uiso 1 1 calc R U . . .
H20B H 0.6768 1.1403 0.1192 0.049 Uiso 1 1 calc R U . . .
H20C H 0.6897 1.0643 0.0857 0.049 Uiso 1 1 calc R U . . .
C23 C 0.53885(19) 0.86971(15) 0.37343(11) 0.0151(5) Uani 1 1 d . . . . .
C22 C 0.62450(18) 0.91884(14) 0.35132(11) 0.0138(5) Uani 1 1 d . . . . .
H22 H 0.6239 0.9715 0.3597 0.017 Uiso 1 1 calc R U . . .
C28 C 0.4311(2) 0.98815(17) 0.39934(16) 0.0383(8) Uani 1 1 d . . . . .
H28A H 0.4207 1.0058 0.3547 0.057 Uiso 1 1 calc R U . . .
H28B H 0.4948 1.0130 0.4111 0.057 Uiso 1 1 calc R U . . .
H28C H 0.3686 1.0036 0.4235 0.057 Uiso 1 1 calc R U . . .
C27 C 0.44550(19) 0.89791(15) 0.41293(12) 0.0182(6) Uani 1 1 d . . . . .
C26 C 0.70995(19) 0.81604(14) 0.30385(11) 0.0155(5) Uani 1 1 d . . . . .
H26 H 0.7679 0.7983 0.2798 0.019 Uiso 1 1 calc R U . . .
C30 C 0.3400(2) 0.86123(18) 0.40116(14) 0.0313(7) Uani 1 1 d . . . . .
H30A H 0.3262 0.8739 0.3565 0.047 Uiso 1 1 calc R U . . .
H30B H 0.2818 0.8829 0.4251 0.047 Uiso 1 1 calc R U . . .
H30C H 0.3443 0.8034 0.4143 0.047 Uiso 1 1 calc R U . . .
C39 C 0.61863(18) 0.96180(14) 0.18809(11) 0.0134(5) Uani 1 1 d . . . . .
H39 H 0.5866 0.9930 0.2162 0.016 Uiso 1 1 calc R U . . .
C38 C 0.72792(18) 0.94842(14) 0.18745(11) 0.0123(5) Uani 1 1 d . . . . .
Si3 Si 0.60145(6) 0.60259(5) 0.59110(3) 0.02077(16) Uani 1 1 d . . . . .
C3 C 0.79924(18) 0.98591(14) 0.22683(11) 0.0126(5) Uani 1 1 d . . . . .
C41 C 0.43435(19) 0.94914(16) 0.14920(13) 0.0212(6) Uani 1 1 d . . . . .
C40 C 0.55472(19) 0.93023(15) 0.14812(12) 0.0161(5) Uani 1 1 d . . . . .
C42 C 0.3865(2) 0.9131(2) 0.21381(17) 0.0491(10) Uani 1 1 d . . . . .
H42A H 0.3099 0.9257 0.2159 0.074 Uiso 1 1 calc R U . . .
H42B H 0.4217 0.9352 0.2459 0.074 Uiso 1 1 calc R U . . .
H42C H 0.3972 0.8553 0.2209 0.074 Uiso 1 1 calc R U . . .
C43 C 0.3781(2) 0.9172(2) 0.09885(19) 0.0576(12) Uani 1 1 d . . . . .
H43A H 0.3018 0.9306 0.1015 0.086 Uiso 1 1 calc R U . . .
H43B H 0.3877 0.8593 0.1049 0.086 Uiso 1 1 calc R U . . .
H43C H 0.4085 0.9410 0.0577 0.086 Uiso 1 1 calc R U . . .
C45 C 0.6039(2) 0.88301(15) 0.10929(12) 0.0189(6) Uani 1 1 d . . . . .
H45 H 0.5613 0.8613 0.0818 0.023 Uiso 1 1 calc R U . . .
C44 C 0.4163(2) 1.03885(17) 0.13840(14) 0.0303(7) Uani 1 1 d . . . . .
H44A H 0.3395 1.0509 0.1372 0.045 Uiso 1 1 calc R U . . .
H44B H 0.4515 1.0628 0.0986 0.045 Uiso 1 1 calc R U . . .
H44C H 0.4461 1.0606 0.1724 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7033(2) 0.73704(16) 0.06846(14) 0.0287(7) Uani 1 1 d . . . . .
H48A H 0.7375 0.7048 0.0399 0.043 Uiso 1 1 calc R U . . .
H48B H 0.6289 0.7483 0.0577 0.043 Uiso 1 1 calc R U . . .
H48C H 0.7055 0.7080 0.1114 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7627(2) 0.81550(16) 0.06280(12) 0.0225(6) Uani 1 1 d . . . . .
C46 C 0.71339(19) 0.86579(14) 0.10871(11) 0.0158(5) Uani 1 1 d . . . . .
C50 C 0.7537(3) 0.86369(18) -0.00345(13) 0.0355(8) Uani 1 1 d . . . . .
H50A H 0.7879 0.9151 -0.0061 0.053 Uiso 1 1 calc R U . . .
H50B H 0.6783 0.8723 -0.0128 0.053 Uiso 1 1 calc R U . . .
H50C H 0.7892 0.8344 -0.0337 0.053 Uiso 1 1 calc R U . . .
C51 C 0.77352(18) 0.89931(14) 0.14837(11) 0.0141(5) Uani 1 1 d . . . . .
H51 H 0.8481 0.8886 0.1490 0.017 Uiso 1 1 calc R U . . .
C52 C 0.60974(19) 0.60889(14) 0.67555(12) 0.0163(5) Uani 1 1 d . . . . .
C53 C 0.69022(18) 0.57737(14) 0.71233(11) 0.0139(5) Uani 1 1 d . . . . .
C54 C 0.69659(18) 0.58561(14) 0.77984(11) 0.0134(5) Uani 1 1 d . . . . .
C55 C 0.63561(18) 0.63804(14) 0.80732(11) 0.0153(5) Uani 1 1 d . . . . .
C56 C 0.5908(2) 0.81166(16) 0.74003(14) 0.0286(7) Uani 1 1 d . . . . .
H56 H 0.6372 0.8241 0.7730 0.034 Uiso 1 1 calc R U . . .
C57 C 0.4803(3) 0.82307(17) 0.73872(19) 0.0432(9) Uani 1 1 d . . . . .
H57 H 0.4347 0.8454 0.7706 0.052 Uiso 1 1 calc R U . . .
C58 C 0.4478(2) 0.81174(18) 0.68119(19) 0.0448(10) Uani 1 1 d . . . . .
H58 H 0.3749 0.8239 0.6650 0.054 Uiso 1 1 calc R U . . .
C59 C 0.5373(3) 0.79295(17) 0.64641(14) 0.0351(8) Uani 1 1 d . . . . .
H59 H 0.5394 0.7886 0.6012 0.042 Uiso 1 1 calc R U . . .
C60 C 0.6264(2) 0.79173(15) 0.68305(13) 0.0231(6) Uani 1 1 d . . . . .
H60 H 0.7027 0.7873 0.6682 0.028 Uiso 1 1 calc R U . . .
C61 C 0.3683(2) 0.58018(16) 0.72923(13) 0.0218(6) Uani 1 1 d . . . . .
H61 H 0.3584 0.5537 0.6925 0.026 Uiso 1 1 calc R U . . .
C62 C 0.4228(2) 0.54744(16) 0.78277(14) 0.0252(6) Uani 1 1 d . . . . .
H62 H 0.4590 0.4941 0.7904 0.030 Uiso 1 1 calc R U . . .
C63 C 0.4044(2) 0.59715(17) 0.82711(13) 0.0257(6) Uani 1 1 d . . . . .
H63 H 0.4249 0.5850 0.8716 0.031 Uiso 1 1 calc R U . . .
C64 C 0.3398(2) 0.66106(16) 0.80070(13) 0.0234(6) Uani 1 1 d . . . . .
H64 H 0.3051 0.7014 0.8236 0.028 Uiso 1 1 calc R U . . .
C65 C 0.31694(19) 0.65074(16) 0.74009(13) 0.0217(6) Uani 1 1 d . . . . .
H65 H 0.2632 0.6821 0.7130 0.026 Uiso 1 1 calc R U . . .
C66 C 0.4600(2) 0.62214(17) 0.56717(13) 0.0275(7) Uani 1 1 d . . . . .
H66A H 0.4585 0.6323 0.5215 0.041 Uiso 1 1 calc R U . . .
H66B H 0.4311 0.6686 0.5834 0.041 Uiso 1 1 calc R U . . .
H66C H 0.4167 0.5757 0.5842 0.041 Uiso 1 1 calc R U . . .
C67 C 0.6856(2) 0.6805(2) 0.54148(13) 0.0383(8) Uani 1 1 d . . . . .
H67A H 0.6665 0.6858 0.4978 0.057 Uiso 1 1 calc R U . . .
H67B H 0.7611 0.6650 0.5451 0.057 Uiso 1 1 calc R U . . .
H67C H 0.6732 0.7314 0.5556 0.057 Uiso 1 1 calc R U . . .
C37 C 0.54245(19) 0.79332(15) 0.35992(12) 0.0184(6) Uani 1 1 d . . . . .
H37 H 0.4854 0.7587 0.3752 0.022 Uiso 1 1 calc R U . . .
C68 C 0.6429(3) 0.50527(19) 0.56897(14) 0.0392(8) Uani 1 1 d . . . . .
H68A H 0.6198 0.5035 0.5269 0.059 Uiso 1 1 calc R U . . .
H68B H 0.6099 0.4619 0.5988 0.059 Uiso 1 1 calc R U . . .
H68C H 0.7207 0.4993 0.5696 0.059 Uiso 1 1 calc R U . . .
C69 C 0.7862(2) 0.7102(2) 0.88487(17) 0.0474(10) Uani 1 1 d . . . . .
H69A H 0.8031 0.7157 0.9273 0.071 Uiso 1 1 calc R U . . .
H69B H 0.7821 0.7629 0.8586 0.071 Uiso 1 1 calc R U . . .
H69C H 0.8421 0.6782 0.8676 0.071 Uiso 1 1 calc R U . . .
C70 C 0.6491(3) 0.57420(18) 0.95250(13) 0.0411(8) Uani 1 1 d . . . . .
H70A H 0.6462 0.5937 0.9922 0.062 Uiso 1 1 calc R U . . .
H70B H 0.7130 0.5406 0.9499 0.062 Uiso 1 1 calc R U . . .
H70C H 0.5854 0.5431 0.9500 0.062 Uiso 1 1 calc R U . . .
C71 C 0.5487(2) 0.73177(16) 0.90648(13) 0.0256(6) Uani 1 1 d . . . . .
H71A H 0.5596 0.7436 0.9481 0.038 Uiso 1 1 calc R U . . .
H71B H 0.4783 0.7085 0.9060 0.038 Uiso 1 1 calc R U . . .
H71C H 0.5531 0.7809 0.8756 0.038 Uiso 1 1 calc R U . . .
C72 C 0.78339(18) 0.53286(14) 0.68765(11) 0.0138(5) Uani 1 1 d . . . . .
C73 C 0.86751(19) 0.57452(15) 0.65465(11) 0.0156(5) Uani 1 1 d . . . . .
H73 H 0.8659 0.6310 0.6482 0.019 Uiso 1 1 calc R U . . .
C74 C 0.95502(19) 0.53503(15) 0.63066(11) 0.0161(5) Uani 1 1 d . . . . .
C75 C 1.0476(2) 0.58292(16) 0.59493(12) 0.0205(6) Uani 1 1 d . . . . .
C76 C 1.0049(2) 0.6507(2) 0.54607(15) 0.0397(8) Uani 1 1 d . . . . .
H76A H 1.0649 0.6796 0.5228 0.059 Uiso 1 1 calc R U . . .
H76B H 0.9609 0.6871 0.5670 0.059 Uiso 1 1 calc R U . . .
H76C H 0.9617 0.6287 0.5171 0.059 Uiso 1 1 calc R U . . .
C77 C 1.1242(3) 0.5321(2) 0.56131(18) 0.0514(10) Uani 1 1 d . . . . .
H77A H 1.1802 0.5656 0.5381 0.077 Uiso 1 1 calc R U . . .
H77B H 1.0849 0.5073 0.5322 0.077 Uiso 1 1 calc R U . . .
H77C H 1.1568 0.4906 0.5920 0.077 Uiso 1 1 calc R U . . .
C78 C 1.1098(2) 0.6198(2) 0.64100(15) 0.0398(8) Uani 1 1 d . . . . .
H78A H 1.1669 0.6527 0.6183 0.060 Uiso 1 1 calc R U . . .
H78B H 1.1409 0.5775 0.6716 0.060 Uiso 1 1 calc R U . . .
H78C H 1.0614 0.6530 0.6626 0.060 Uiso 1 1 calc R U . . .
C79 C 0.95509(19) 0.45263(15) 0.64193(12) 0.0188(6) Uani 1 1 d . . . . .
H79 H 1.0135 0.4249 0.6258 0.023 Uiso 1 1 calc R U . . .
C80 C 0.8724(2) 0.40866(15) 0.67616(12) 0.0173(5) Uani 1 1 d . . . . .
C81 C 0.8776(2) 0.31756(15) 0.68710(13) 0.0216(6) Uani 1 1 d . . . . .
C82 C 0.8780(3) 0.29098(18) 0.62317(15) 0.0435(9) Uani 1 1 d . . . . .
H82A H 0.8765 0.2328 0.6293 0.065 Uiso 1 1 calc R U . . .
H82B H 0.9427 0.3099 0.5985 0.065 Uiso 1 1 calc R U . . .
H82C H 0.8150 0.3133 0.6010 0.065 Uiso 1 1 calc R U . . .
C83 C 0.9776(3) 0.28800(19) 0.72056(19) 0.0526(10) Uani 1 1 d . . . . .
H83A H 0.9815 0.2298 0.7265 0.079 Uiso 1 1 calc R U . . .
H83B H 0.9758 0.3048 0.7613 0.079 Uiso 1 1 calc R U . . .
H83C H 1.0404 0.3102 0.6956 0.079 Uiso 1 1 calc R U . . .
C84 C 0.7823(2) 0.27999(17) 0.72532(16) 0.0397(8) Uani 1 1 d . . . . .
H84A H 0.7887 0.2220 0.7301 0.060 Uiso 1 1 calc R U . . .
H84B H 0.7168 0.2982 0.7040 0.060 Uiso 1 1 calc R U . . .
H84C H 0.7796 0.2954 0.7666 0.060 Uiso 1 1 calc R U . . .
C85 C 0.78724(19) 0.45031(14) 0.69840(11) 0.0157(5) Uani 1 1 d . . . . .
H85 H 0.7301 0.4217 0.7216 0.019 Uiso 1 1 calc R U . . .
C86 C 0.76941(18) 0.52722(14) 0.81858(11) 0.0128(5) Uani 1 1 d . . . . .
C87 C 0.87724(18) 0.54012(14) 0.82290(11) 0.0139(5) Uani 1 1 d . . . . .
H87 H 0.9088 0.5858 0.7982 0.017 Uiso 1 1 calc R U . . .
C88 C 0.94036(19) 0.48730(15) 0.86281(12) 0.0163(5) Uani 1 1 d . . . . .
C89 C 1.05929(19) 0.50198(15) 0.86674(12) 0.0201(6) Uani 1 1 d . . . . .
C90 C 1.0799(3) 0.58937(19) 0.8641(2) 0.0653(13) Uani 1 1 d . . . . .
H90A H 1.1551 0.5964 0.8718 0.098 Uiso 1 1 calc R U . . .
H90B H 1.0346 0.6093 0.8961 0.098 Uiso 1 1 calc R U . . .
H90C H 1.0634 0.6190 0.8228 0.098 Uiso 1 1 calc R U . . .
C91 C 1.1179(2) 0.4735(3) 0.81248(19) 0.0700(14) Uani 1 1 d . . . . .
H91A H 1.1945 0.4824 0.8141 0.105 Uiso 1 1 calc R U . . .
H91B H 1.0916 0.5030 0.7732 0.105 Uiso 1 1 calc R U . . .
H91C H 1.1057 0.4167 0.8149 0.105 Uiso 1 1 calc R U . . .
C92 C 1.1050(3) 0.4581(2) 0.92679(17) 0.0549(11) Uani 1 1 d . . . . .
H92A H 1.1804 0.4711 0.9276 0.082 Uiso 1 1 calc R U . . .
H92B H 1.0983 0.4007 0.9288 0.082 Uiso 1 1 calc R U . . .
H92C H 1.0657 0.4742 0.9627 0.082 Uiso 1 1 calc R U . . .
C94 C 0.89194(19) 0.42012(15) 0.89704(12) 0.0180(6) Uani 1 1 d . . . . .
H94 H 0.9338 0.3837 0.9245 0.022 Uiso 1 1 calc R U . . .
C93 C 0.7356(2) 0.33030(15) 0.93387(12) 0.0216(6) Uani 1 1 d . . . . .
C95 C 0.78422(19) 0.40392(14) 0.89272(12) 0.0167(5) Uani 1 1 d . . . . .
C96 C 0.8021(2) 0.25602(16) 0.92441(13) 0.0272(6) Uani 1 1 d . . . . .
H96A H 0.7704 0.2088 0.9503 0.041 Uiso 1 1 calc R U . . .
H96B H 0.8753 0.2615 0.9366 0.041 Uiso 1 1 calc R U . . .
H96C H 0.8028 0.2505 0.8804 0.041 Uiso 1 1 calc R U . . .
C97 C 0.7382(2) 0.34130(17) 1.00228(13) 0.0299(7) Uani 1 1 d . . . . .
H97A H 0.7074 0.2947 1.0295 0.045 Uiso 1 1 calc R U . . .
H97B H 0.6966 0.3890 1.0080 0.045 Uiso 1 1 calc R U . . .
H97C H 0.8121 0.3472 1.0130 0.045 Uiso 1 1 calc R U . . .
C98 C 0.6203(2) 0.31779(17) 0.91903(15) 0.0317(7) Uani 1 1 d . . . . .
H98A H 0.5923 0.2709 0.9472 0.047 Uiso 1 1 calc R U . . .
H98B H 0.6177 0.3097 0.8757 0.047 Uiso 1 1 calc R U . . .
H98C H 0.5770 0.3647 0.9247 0.047 Uiso 1 1 calc R U . . .
C99 C 0.72477(19) 0.45855(14) 0.85293(11) 0.0157(5) Uani 1 1 d . . . . .
H99 H 0.6514 0.4488 0.8490 0.019 Uiso 1 1 calc R U . . .
C49 C 0.8805(2) 0.79525(17) 0.07392(14) 0.0288(7) Uani 1 1 d . . . . .
H49A H 0.9210 0.8444 0.0687 0.043 Uiso 1 1 calc R U . . .
H49B H 0.9084 0.7627 0.0438 0.043 Uiso 1 1 calc R U . . .
H49C H 0.8876 0.7656 0.1164 0.043 Uiso 1 1 calc R U . . .
C100 C 0.62636(19) 0.76516(14) 0.32488(11) 0.0158(5) Uani 1 1 d D U . . .
C101 C 0.6234(2) 0.68099(16) 0.31013(14) 0.0270(6) Uani 1 1 d D U . . .
C102 C 0.6296(5) 0.6218(2) 0.3740(2) 0.0577(17) Uani 0.764(6) 1 d D U P A 1
H10A H 0.6227 0.5672 0.3669 0.087 Uiso 0.764(6) 1 calc R U P A 1
H10B H 0.5716 0.6340 0.4028 0.087 Uiso 0.764(6) 1 calc R U P A 1
H10C H 0.6984 0.6272 0.3922 0.087 Uiso 0.764(6) 1 calc R U P A 1
C103 C 0.5219(4) 0.6681(3) 0.2813(3) 0.069(2) Uani 0.764(6) 1 d D U P A 1
H10D H 0.5159 0.6117 0.2791 0.103 Uiso 0.764(6) 1 calc R U P A 1
H10E H 0.5211 0.6997 0.2392 0.103 Uiso 0.764(6) 1 calc R U P A 1
H10F H 0.4616 0.6844 0.3068 0.103 Uiso 0.764(6) 1 calc R U P A 1
C104 C 0.7177(4) 0.6610(3) 0.2698(3) 0.0415(13) Uani 0.764(6) 1 d D U P A 1
H10G H 0.7122 0.6061 0.2630 0.062 Uiso 0.764(6) 1 calc R U P A 1
H10H H 0.7837 0.6666 0.2907 0.062 Uiso 0.764(6) 1 calc R U P A 1
H10I H 0.7183 0.6972 0.2295 0.062 Uiso 0.764(6) 1 calc R U P A 1
C105 C 0.5445(10) 0.6265(6) 0.3483(6) 0.033(3) Uani 0.236(6) 1 d D U P A 2
H10J H 0.5488 0.5746 0.3350 0.050 Uiso 0.236(6) 1 calc R U P A 2
H10K H 0.4724 0.6491 0.3424 0.050 Uiso 0.236(6) 1 calc R U P A 2
H10L H 0.5606 0.6200 0.3925 0.050 Uiso 0.236(6) 1 calc R U P A 2
C106 C 0.7315(10) 0.6415(9) 0.3170(12) 0.080(6) Uani 0.236(6) 1 d D U P A 2
H10M H 0.7244 0.5840 0.3200 0.119 Uiso 0.236(6) 1 calc R U P A 2
H10N H 0.7626 0.6524 0.3549 0.119 Uiso 0.236(6) 1 calc R U P A 2
H10O H 0.7779 0.6623 0.2806 0.119 Uiso 0.236(6) 1 calc R U P A 2
C107 C 0.5868(19) 0.6931(9) 0.2408(6) 0.077(5) Uani 0.236(6) 1 d D U P A 2
H10P H 0.5597 0.6429 0.2325 0.116 Uiso 0.236(6) 1 calc R U P A 2
H10Q H 0.6477 0.7097 0.2120 0.116 Uiso 0.236(6) 1 calc R U P A 2
H10R H 0.5304 0.7340 0.2349 0.116 Uiso 0.236(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C4 2.242(2) . ?
Zr1 C1 2.248(2) . ?
Zr1 C9 2.489(3) . ?
Zr1 C13 2.497(3) . ?
Zr1 C14 2.499(3) . ?
Zr1 C8 2.508(3) . ?
Zr1 C5 2.509(2) . ?
Zr1 C12 2.518(3) . ?
Zr1 C6 2.527(2) . ?
Zr1 C10 2.533(3) . ?
Zr1 C7 2.536(3) . ?
Zr1 C11 2.539(3) . ?
C1 C2 1.364(3) . ?
C1 Si2 1.860(2) . ?
Si1 C20 1.865(3) . ?
Si1 C19 1.867(3) . ?
Si1 C4 1.872(3) . ?
Si1 C18 1.874(3) . ?
Zr2 C55 2.238(2) . ?
Zr2 C52 2.248(2) . ?
Zr2 C57 2.500(3) . ?
Zr2 C65 2.502(2) . ?
Zr2 C64 2.503(2) . ?
Zr2 C56 2.517(3) . ?
Zr2 C58 2.520(3) . ?
Zr2 C60 2.523(3) . ?
Zr2 C61 2.530(2) . ?
Zr2 C59 2.538(3) . ?
Zr2 C63 2.541(3) . ?
Zr2 C62 2.547(3) . ?
C2 C3 1.501(3) . ?
C2 C21 1.504(3) . ?
Si2 C17 1.866(3) . ?
Si2 C15 1.877(3) . ?
Si2 C16 1.881(3) . ?
Si4 C70 1.853(3) . ?
Si4 C55 1.864(3) . ?
Si4 C71 1.871(3) . ?
Si4 C69 1.882(3) . ?
C4 C3 1.364(3) . ?
C7 C8 1.395(4) . ?
C7 C6 1.410(4) . ?
C29 C27 1.531(4) . ?
C6 C5 1.400(4) . ?
C5 C9 1.392(4) . ?
C8 C9 1.387(4) . ?
C10 C11 1.389(4) . ?
C10 C14 1.402(4) . ?
C11 C12 1.410(4) . ?
C12 C13 1.399(4) . ?
C13 C14 1.395(4) . ?
C21 C22 1.388(3) . ?
C21 C26 1.394(3) . ?
C23 C37 1.388(3) . ?
C23 C22 1.394(3) . ?
C23 C27 1.538(3) . ?
C28 C27 1.526(4) . ?
C27 C30 1.531(4) . ?
C26 C100 1.387(3) . ?
C39 C38 1.385(3) . ?
C39 C40 1.396(3) . ?
C38 C51 1.393(3) . ?
C38 C3 1.499(3) . ?
Si3 C68 1.868(3) . ?
Si3 C52 1.869(3) . ?
Si3 C67 1.872(3) . ?
Si3 C66 1.879(3) . ?
C41 C43 1.519(4) . ?
C41 C44 1.523(4) . ?
C41 C42 1.533(4) . ?
C41 C40 1.537(3) . ?
C40 C45 1.383(3) . ?
C45 C46 1.398(3) . ?
C48 C47 1.534(4) . ?
C47 C46 1.530(3) . ?
C47 C49 1.531(4) . ?
C47 C50 1.537(4) . ?
C46 C51 1.380(3) . ?
C52 C53 1.360(3) . ?
C53 C72 1.508(3) . ?
C53 C54 1.508(3) . ?
C54 C55 1.363(3) . ?
C54 C86 1.508(3) . ?
C56 C60 1.395(4) . ?
C56 C57 1.397(4) . ?
C57 C58 1.383(5) . ?
C58 C59 1.388(5) . ?
C59 C60 1.403(4) . ?
C61 C62 1.403(4) . ?
C61 C65 1.405(4) . ?
C62 C63 1.403(4) . ?
C63 C64 1.399(4) . ?
C64 C65 1.407(4) . ?
C37 C100 1.396(3) . ?
C72 C73 1.386(3) . ?
C72 C85 1.389(3) . ?
C73 C74 1.402(3) . ?
C74 C79 1.387(3) . ?
C74 C75 1.536(3) . ?
C75 C77 1.527(4) . ?
C75 C78 1.530(4) . ?
C75 C76 1.532(4) . ?
C79 C80 1.401(3) . ?
C80 C85 1.384(3) . ?
C80 C81 1.534(3) . ?
C81 C83 1.512(4) . ?
C81 C84 1.513(4) . ?
C81 C82 1.539(4) . ?
C86 C87 1.387(3) . ?
C86 C99 1.390(3) . ?
C87 C88 1.397(3) . ?
C88 C94 1.390(3) . ?
C88 C89 1.529(3) . ?
C89 C91 1.509(4) . ?
C89 C90 1.514(4) . ?
C89 C92 1.518(4) . ?
C94 C95 1.398(3) . ?
C93 C98 1.526(4) . ?
C93 C95 1.531(3) . ?
C93 C97 1.536(4) . ?
C93 C96 1.540(4) . ?
C95 C99 1.386(3) . ?
C100 C101 1.531(3) . ?
C101 C103 1.486(5) . ?
C101 C105 1.494(9) . ?
C101 C106 1.501(11) . ?
C101 C104 1.507(4) . ?
C101 C102 1.573(5) . ?
C101 C107 1.576(11) . ?

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
C4 Zr1 C1 83.79(9) . . ?
C4 Zr1 C9 132.27(9) . . ?
C1 Zr1 C9 102.11(9) . . ?
C4 Zr1 C13 80.90(9) . . ?
C1 Zr1 C13 104.80(9) . . ?
C9 Zr1 C13 139.30(10) . . ?
C4 Zr1 C14 100.36(10) . . ?
C1 Zr1 C14 132.54(9) . . ?
C9 Zr1 C14 108.53(11) . . ?
C13 Zr1 C14 32.42(10) . . ?
C4 Zr1 C8 116.60(10) . . ?
C1 Zr1 C8 132.89(9) . . ?
C9 Zr1 C8 32.24(10) . . ?
C13 Zr1 C8 119.52(10) . . ?
C14 Zr1 C8 87.57(10) . . ?
C4 Zr1 C5 106.05(9) . . ?
C1 Zr1 C5 80.92(9) . . ?
C9 Zr1 C5 32.33(9) . . ?
C13 Zr1 C5 171.63(10) . . ?
C14 Zr1 C5 139.63(10) . . ?
C8 Zr1 C5 53.42(9) . . ?
C4 Zr1 C12 97.27(9) . . ?
C1 Zr1 C12 79.03(9) . . ?
C9 Zr1 C12 130.45(10) . . ?
C13 Zr1 C12 32.40(9) . . ?
C14 Zr1 C12 53.52(10) . . ?
C8 Zr1 C12 133.15(10) . . ?
C5 Zr1 C12 147.23(9) . . ?
C4 Zr1 C6 78.92(9) . . ?
C1 Zr1 C6 95.00(9) . . ?
C9 Zr1 C6 53.50(9) . . ?
C13 Zr1 C6 149.88(10) . . ?
C14 Zr1 C6 132.36(10) . . ?
C8 Zr1 C6 53.41(10) . . ?
C5 Zr1 C6 32.28(9) . . ?
C12 Zr1 C6 173.30(9) . . ?
C4 Zr1 C10 131.85(10) . . ?
C1 Zr1 C10 118.96(10) . . ?
C9 Zr1 C10 86.79(10) . . ?
C13 Zr1 C10 53.47(10) . . ?
C14 Zr1 C10 32.34(10) . . ?
C8 Zr1 C10 80.02(10) . . ?
C5 Zr1 C10 118.49(10) . . ?
C12 Zr1 C10 53.13(10) . . ?
C6 Zr1 C10 133.38(10) . . ?
C4 Zr1 C7 85.21(9) . . ?
C1 Zr1 C7 127.33(9) . . ?
C9 Zr1 C7 53.35(10) . . ?
C13 Zr1 C7 123.90(10) . . ?
C14 Zr1 C7 100.09(10) . . ?
C8 Zr1 C7 32.10(10) . . ?
C5 Zr1 C7 53.42(9) . . ?
C12 Zr1 C7 153.57(10) . . ?
C6 Zr1 C7 32.34(9) . . ?
C10 Zr1 C7 106.41(11) . . ?
C4 Zr1 C11 129.50(9) . . ?
C1 Zr1 C11 87.49(9) . . ?
C9 Zr1 C11 98.20(10) . . ?
C13 Zr1 C11 53.67(9) . . ?
C14 Zr1 C11 53.42(10) . . ?
C8 Zr1 C11 105.48(10) . . ?
C5 Zr1 C11 121.47(9) . . ?
C12 Zr1 C11 32.38(9) . . ?
C6 Zr1 C11 151.52(9) . . ?
C10 Zr1 C11 31.80(10) . . ?
C7 Zr1 C11 135.99(10) . . ?
C2 C1 Si2 124.09(18) . . ?
C2 C1 Zr1 104.57(16) . . ?
Si2 C1 Zr1 131.28(13) . . ?
C20 Si1 C19 108.05(15) . . ?
C20 Si1 C4 113.52(12) . . ?
C19 Si1 C4 113.07(12) . . ?
C20 Si1 C18 106.77(13) . . ?
C19 Si1 C18 105.56(13) . . ?
C4 Si1 C18 109.41(12) . . ?
C55 Zr2 C52 85.06(9) . . ?
C55 Zr2 C57 105.94(11) . . ?
C52 Zr2 C57 134.68(10) . . ?
C55 Zr2 C65 130.88(9) . . ?
C52 Zr2 C65 112.97(9) . . ?
C57 Zr2 C65 92.94(10) . . ?
C55 Zr2 C64 103.62(9) . . ?
C52 Zr2 C64 136.64(9) . . ?
C57 Zr2 C64 84.37(9) . . ?
C65 Zr2 C64 32.64(9) . . ?
C55 Zr2 C56 81.75(9) . . ?
C52 Zr2 C56 112.40(9) . . ?
C57 Zr2 C56 32.32(10) . . ?
C65 Zr2 C56 125.21(9) . . ?
C64 Zr2 C56 110.88(9) . . ?
C55 Zr2 C58 134.74(11) . . ?
C52 Zr2 C58 113.60(11) . . ?
C57 Zr2 C58 31.99(11) . . ?
C65 Zr2 C58 81.22(9) . . ?
C64 Zr2 C58 90.36(10) . . ?
C56 Zr2 C58 53.20(11) . . ?
C55 Zr2 C60 91.80(9) . . ?
C52 Zr2 C60 83.11(9) . . ?
C57 Zr2 C60 53.34(9) . . ?
C65 Zr2 C60 133.87(9) . . ?
C64 Zr2 C60 137.63(9) . . ?
C56 Zr2 C60 32.13(9) . . ?
C58 Zr2 C60 53.26(9) . . ?
C55 Zr2 C61 116.43(9) . . ?
C52 Zr2 C61 84.23(9) . . ?
C57 Zr2 C61 124.92(10) . . ?
C65 Zr2 C61 32.42(8) . . ?
C64 Zr2 C61 53.59(9) . . ?
C56 Zr2 C61 157.16(9) . . ?
C58 Zr2 C61 106.58(10) . . ?
C60 Zr2 C61 147.80(9) . . ?
C55 Zr2 C59 123.82(9) . . ?
C52 Zr2 C59 84.14(10) . . ?
C57 Zr2 C59 52.85(11) . . ?
C65 Zr2 C59 103.88(10) . . ?
C64 Zr2 C59 121.23(10) . . ?
C56 Zr2 C59 52.99(10) . . ?
C58 Zr2 C59 31.84(10) . . ?
C60 Zr2 C59 32.17(9) . . ?
C61 Zr2 C59 117.00(9) . . ?
C55 Zr2 C63 77.32(9) . . ?
C52 Zr2 C63 116.07(9) . . ?
C57 Zr2 C63 109.25(10) . . ?
C65 Zr2 C63 53.59(9) . . ?
C64 Zr2 C63 32.20(9) . . ?
C56 Zr2 C63 124.57(9) . . ?
C58 Zr2 C63 122.26(10) . . ?
C60 Zr2 C63 156.48(9) . . ?
C61 Zr2 C63 53.19(9) . . ?
C59 Zr2 C63 153.43(10) . . ?
C55 Zr2 C62 84.81(9) . . ?
C52 Zr2 C62 86.18(9) . . ?
C57 Zr2 C62 137.65(9) . . ?
C65 Zr2 C62 53.50(9) . . ?
C64 Zr2 C62 53.33(9) . . ?
C56 Zr2 C62 155.84(10) . . ?
C58 Zr2 C62 134.69(9) . . ?
C60 Zr2 C62 169.01(9) . . ?
C61 Zr2 C62 32.08(9) . . ?
C59 Zr2 C62 148.61(10) . . ?
C63 Zr2 C62 32.01(9) . . ?
C1 C2 C3 123.3(2) . . ?
C1 C2 C21 121.6(2) . . ?
C3 C2 C21 115.0(2) . . ?
C1 Si2 C17 114.61(13) . . ?
C1 Si2 C15 109.07(12) . . ?
C17 Si2 C15 105.63(13) . . ?
C1 Si2 C16 111.88(12) . . ?
C17 Si2 C16 108.16(15) . . ?
C15 Si2 C16 107.06(13) . . ?
C70 Si4 C55 116.95(13) . . ?
C70 Si4 C71 105.99(14) . . ?
C55 Si4 C71 109.78(12) . . ?
C70 Si4 C69 109.25(17) . . ?
C55 Si4 C69 107.42(13) . . ?
C71 Si4 C69 107.05(14) . . ?
C3 C4 Si1 123.74(19) . . ?
C3 C4 Zr1 104.80(17) . . ?
Si1 C4 Zr1 131.26(12) . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 Zr1 72.83(16) . . ?
C6 C7 Zr1 73.50(15) . . ?
C5 C6 C7 107.6(3) . . ?
C5 C6 Zr1 73.15(15) . . ?
C7 C6 Zr1 74.16(15) . . ?
C9 C5 C6 108.0(3) . . ?
C9 C5 Zr1 73.04(15) . . ?
C6 C5 Zr1 74.57(15) . . ?
C9 C8 C7 108.4(3) . . ?
C9 C8 Zr1 73.15(15) . . ?
C7 C8 Zr1 75.07(15) . . ?
C8 C9 C5 108.4(3) . . ?
C8 C9 Zr1 74.61(16) . . ?
C5 C9 Zr1 74.63(15) . . ?
C11 C10 C14 108.5(3) . . ?
C11 C10 Zr1 74.35(16) . . ?
C14 C10 Zr1 72.52(16) . . ?
C10 C11 C12 107.6(3) . . ?
C10 C11 Zr1 73.85(16) . . ?
C12 C11 Zr1 72.99(15) . . ?
C13 C12 C11 108.0(3) . . ?
C13 C12 Zr1 72.97(15) . . ?
C11 C12 Zr1 74.63(15) . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 Zr1 73.88(16) . . ?
C12 C13 Zr1 74.63(15) . . ?
C13 C14 C10 108.0(3) . . ?
C13 C14 Zr1 73.69(16) . . ?
C10 C14 Zr1 75.14(17) . . ?
C22 C21 C26 119.0(2) . . ?
C22 C21 C2 119.5(2) . . ?
C26 C21 C2 121.5(2) . . ?
C37 C23 C22 117.4(2) . . ?
C37 C23 C27 121.1(2) . . ?
C22 C23 C27 121.5(2) . . ?
C21 C22 C23 121.7(2) . . ?
C28 C27 C29 109.1(2) . . ?
C28 C27 C30 107.9(2) . . ?
C29 C27 C30 108.2(2) . . ?
C28 C27 C23 111.8(2) . . ?
C29 C27 C23 108.0(2) . . ?
C30 C27 C23 111.7(2) . . ?
C100 C26 C21 121.2(2) . . ?
C38 C39 C40 121.1(2) . . ?
C39 C38 C51 119.0(2) . . ?
C39 C38 C3 122.2(2) . . ?
C51 C38 C3 118.8(2) . . ?
C68 Si3 C52 115.87(13) . . ?
C68 Si3 C67 106.97(16) . . ?
C52 Si3 C67 110.47(13) . . ?
C68 Si3 C66 106.46(14) . . ?
C52 Si3 C66 109.53(12) . . ?
C67 Si3 C66 107.14(13) . . ?
C4 C3 C38 120.8(2) . . ?
C4 C3 C2 123.0(2) . . ?
C38 C3 C2 116.1(2) . . ?
C43 C41 C44 107.6(2) . . ?
C43 C41 C42 110.0(3) . . ?
C44 C41 C42 109.0(2) . . ?
C43 C41 C40 112.5(2) . . ?
C44 C41 C40 109.5(2) . . ?
C42 C41 C40 108.2(2) . . ?
C45 C40 C39 117.7(2) . . ?
C45 C40 C41 123.2(2) . . ?
C39 C40 C41 119.0(2) . . ?
C40 C45 C46 122.9(2) . . ?
C46 C47 C49 112.4(2) . . ?
C46 C47 C48 110.6(2) . . ?
C49 C47 C48 107.8(2) . . ?
C46 C47 C50 107.7(2) . . ?
C49 C47 C50 108.6(2) . . ?
C48 C47 C50 109.7(2) . . ?
C51 C46 C45 117.2(2) . . ?
C51 C46 C47 122.7(2) . . ?
C45 C46 C47 120.0(2) . . ?
C46 C51 C38 121.9(2) . . ?
C53 C52 Si3 124.91(19) . . ?
C53 C52 Zr2 103.14(17) . . ?
Si3 C52 Zr2 131.48(13) . . ?
C52 C53 C72 122.0(2) . . ?
C52 C53 C54 123.8(2) . . ?
C72 C53 C54 114.2(2) . . ?
C55 C54 C86 119.9(2) . . ?
C55 C54 C53 123.7(2) . . ?
C86 C54 C53 116.2(2) . . ?
C54 C55 Si4 124.73(18) . . ?
C54 C55 Zr2 102.99(16) . . ?
Si4 C55 Zr2 132.15(12) . . ?
C60 C56 C57 107.8(3) . . ?
C60 C56 Zr2 74.19(15) . . ?
C57 C56 Zr2 73.18(16) . . ?
C58 C57 C56 108.4(3) . . ?
C58 C57 Zr2 74.80(17) . . ?
C56 C57 Zr2 74.50(16) . . ?
C57 C58 C59 108.0(3) . . ?
C57 C58 Zr2 73.21(17) . . ?
C59 C58 Zr2 74.80(16) . . ?
C58 C59 C60 108.2(3) . . ?
C58 C59 Zr2 73.36(17) . . ?
C60 C59 Zr2 73.33(15) . . ?
C56 C60 C59 107.5(3) . . ?
C56 C60 Zr2 73.68(15) . . ?
C59 C60 Zr2 74.50(15) . . ?
C62 C61 C65 108.1(2) . . ?
C62 C61 Zr2 74.62(15) . . ?
C65 C61 Zr2 72.70(14) . . ?
C61 C62 C63 108.0(2) . . ?
C61 C62 Zr2 73.30(15) . . ?
C63 C62 Zr2 73.78(15) . . ?
C64 C63 C62 108.0(3) . . ?
C64 C63 Zr2 72.40(15) . . ?
C62 C63 Zr2 74.21(15) . . ?
C63 C64 C65 108.3(2) . . ?
C63 C64 Zr2 75.39(15) . . ?
C65 C64 Zr2 73.63(15) . . ?
C61 C65 C64 107.6(2) . . ?
C61 C65 Zr2 74.88(14) . . ?
C64 C65 Zr2 73.73(15) . . ?
C23 C37 C100 122.8(2) . . ?
C73 C72 C85 119.2(2) . . ?
C73 C72 C53 119.8(2) . . ?
C85 C72 C53 121.0(2) . . ?
C72 C73 C74 121.3(2) . . ?
C79 C74 C73 117.5(2) . . ?
C79 C74 C75 122.4(2) . . ?
C73 C74 C75 120.1(2) . . ?
C77 C75 C78 108.8(2) . . ?
C77 C75 C76 107.9(3) . . ?
C78 C75 C76 107.9(2) . . ?
C77 C75 C74 112.7(2) . . ?
C78 C75 C74 108.9(2) . . ?
C76 C75 C74 110.4(2) . . ?
C74 C79 C80 122.6(2) . . ?
C85 C80 C79 117.7(2) . . ?
C85 C80 C81 122.3(2) . . ?
C79 C80 C81 119.9(2) . . ?
C83 C81 C84 108.5(3) . . ?
C83 C81 C80 109.8(2) . . ?
C84 C81 C80 112.8(2) . . ?
C83 C81 C82 110.4(3) . . ?
C84 C81 C82 107.1(3) . . ?
C80 C81 C82 108.2(2) . . ?
C80 C85 C72 121.6(2) . . ?
C87 C86 C99 119.0(2) . . ?
C87 C86 C54 123.1(2) . . ?
C99 C86 C54 117.9(2) . . ?
C86 C87 C88 121.4(2) . . ?
C94 C88 C87 117.7(2) . . ?
C94 C88 C89 121.5(2) . . ?
C87 C88 C89 120.8(2) . . ?
C91 C89 C90 109.7(3) . . ?
C91 C89 C92 108.4(3) . . ?
C90 C89 C92 106.7(3) . . ?
C91 C89 C88 108.1(2) . . ?
C90 C89 C88 111.1(2) . . ?
C92 C89 C88 112.8(2) . . ?
C88 C94 C95 122.7(2) . . ?
C98 C93 C95 112.5(2) . . ?
C98 C93 C97 108.6(2) . . ?
C95 C93 C97 108.0(2) . . ?
C98 C93 C96 108.4(2) . . ?
C95 C93 C96 109.4(2) . . ?
C97 C93 C96 109.7(2) . . ?
C99 C95 C94 117.4(2) . . ?
C99 C95 C93 122.9(2) . . ?
C94 C95 C93 119.6(2) . . ?
C95 C99 C86 121.9(2) . . ?
C26 C100 C37 117.8(2) . . ?
C26 C100 C101 122.2(2) . . ?
C37 C100 C101 120.0(2) . . ?
C105 C101 C106 107.7(9) . . ?
C103 C101 C104 110.5(3) . . ?
C103 C101 C100 110.7(3) . . ?
C105 C101 C100 116.0(5) . . ?
C106 C101 C100 110.5(7) . . ?
C104 C101 C100 113.4(3) . . ?
C103 C101 C102 108.6(4) . . ?
C104 C101 C102 106.3(3) . . ?
C100 C101 C102 107.0(3) . . ?
C105 C101 C107 106.1(9) . . ?
C106 C101 C107 112.1(11) . . ?
C100 C101 C107 104.5(6) . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3


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

data_sad_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1976858'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H70 B F5 O Si2'
_chemical_formula_weight         825.03

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.5409(7)
_cell_length_b                   13.9254(7)
_cell_length_c                   14.2996(7)
_cell_angle_alpha                108.309(2)
_cell_angle_beta                 108.132(2)
_cell_angle_gamma                90.795(2)
_cell_volume                     2414.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      30.65

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    0.125
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69372
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         30.650
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14725
_reflns_number_gt                11775
_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Two tert-butyl groups were found to be disordered and modeled
over two positions using SAME, SIMU and RIGU constraints and
restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+1.5557P] 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         14725
_refine_ls_number_parameters     596
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1365
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.62535(3) 0.52649(3) 0.37111(3) 0.01864(8) Uani 1 1 d . . . . .
C1 C 0.70484(10) 0.82006(9) 0.34104(9) 0.0152(2) Uani 1 1 d . . . . .
O1 O 0.04273(11) 0.24163(11) 0.08301(11) 0.0425(3) Uani 1 1 d . . . . .
B1 B 0.73873(11) 0.72893(11) 0.38228(11) 0.0160(2) Uani 1 1 d . . . . .
Si2 Si 0.78786(3) 0.92566(3) 0.33659(3) 0.01767(8) Uani 1 1 d . . . . .
C2 C 0.59972(9) 0.79604(9) 0.29368(9) 0.0135(2) Uani 1 1 d . . . . .
F003 F 0.83544(8) 0.88033(7) 0.58517(7) 0.0329(2) Uani 1 1 d . . . . .
C3 C 0.56167(9) 0.68994(9) 0.29028(9) 0.0138(2) Uani 1 1 d . . . . .
F004 F 0.88048(8) 0.57629(8) 0.34624(8) 0.0367(2) Uani 1 1 d . . . . .
C4 C 0.64041(10) 0.64626(9) 0.34105(10) 0.0153(2) Uani 1 1 d . . . . .
F005 F 1.02574(9) 0.88404(9) 0.71828(8) 0.0424(3) Uani 1 1 d . . . . .
C5 C 0.85043(10) 0.72799(10) 0.45974(10) 0.0188(2) Uani 1 1 d . . . . .
F006 F 1.07133(9) 0.57979(10) 0.48101(10) 0.0477(3) Uani 1 1 d . . . . .
C6 C 0.91411(12) 0.65297(12) 0.43771(12) 0.0246(3) Uani 1 1 d . . . . .
F007 F 1.14531(8) 0.73430(11) 0.66748(10) 0.0502(3) Uani 1 1 d . . . . .
C7 C 1.01287(12) 0.65417(14) 0.50610(14) 0.0311(3) Uani 1 1 d . . . . .
C9 C 0.99014(12) 0.80801(13) 0.62630(12) 0.0285(3) Uani 1 1 d . . . . .
C8 C 1.05023(12) 0.73207(14) 0.60049(13) 0.0325(4) Uani 1 1 d . . . . .
C10 C 0.89215(11) 0.80494(11) 0.55593(11) 0.0224(3) Uani 1 1 d . . . . .
C11 C 0.91493(12) 0.87768(14) 0.33039(15) 0.0317(3) Uani 1 1 d . . . . .
H11A H 0.901164 0.813671 0.271785 0.048 Uiso 1 1 calc R U . . .
H11B H 0.952294 0.865853 0.395712 0.048 Uiso 1 1 calc R U . . .
H11C H 0.957861 0.928399 0.320427 0.048 Uiso 1 1 calc R U . . .
C12 C 0.81524(14) 1.04273(12) 0.45408(13) 0.0320(3) Uani 1 1 d . . . . .
H12A H 0.858740 1.095625 0.447779 0.048 Uiso 1 1 calc R U . . .
H12B H 0.852281 1.026513 0.516929 0.048 Uiso 1 1 calc R U . . .
H12C H 0.749039 1.067440 0.459139 0.048 Uiso 1 1 calc R U . . .
C13 C 0.72803(12) 0.95929(13) 0.21639(12) 0.0267(3) Uani 1 1 d . . . . .
H13A H 0.708763 0.897226 0.154984 0.040 Uiso 1 1 calc R U . . .
H13B H 0.778593 1.006140 0.210439 0.040 Uiso 1 1 calc R U . . .
H13C H 0.665283 0.992178 0.220588 0.040 Uiso 1 1 calc R U . . .
C15 C 0.65980(15) 0.41649(12) 0.27701(13) 0.0314(3) Uani 1 1 d . . . . .
H15A H 0.609644 0.402943 0.206674 0.047 Uiso 1 1 calc R U . . .
H15B H 0.657277 0.355996 0.297689 0.047 Uiso 1 1 calc R U . . .
H15C H 0.730542 0.432839 0.277292 0.047 Uiso 1 1 calc R U . . .
C14 C 0.71625(12) 0.54531(12) 0.50607(12) 0.0271(3) Uani 1 1 d . . . . .
H14A H 0.704499 0.485859 0.525745 0.041 Uiso 1 1 calc R U . . .
H14B H 0.702983 0.606490 0.555341 0.041 Uiso 1 1 calc R U . . .
H14C H 0.788871 0.553435 0.507795 0.041 Uiso 1 1 calc R U . . .
C18 C 0.52237(10) 0.95902(9) 0.31381(9) 0.0151(2) Uani 1 1 d . . . . .
H18 H 0.568119 0.983728 0.384137 0.018 Uiso 1 1 calc R U . . .
C17 C 0.52568(9) 0.86038(9) 0.25038(9) 0.0136(2) Uani 1 1 d . . . . .
C16 C 0.48951(13) 0.49467(13) 0.36825(13) 0.0290(3) Uani 1 1 d . . . . .
H16A H 0.442508 0.468279 0.295649 0.043 Uiso 1 1 calc R U . . .
H16B H 0.465404 0.556190 0.406159 0.043 Uiso 1 1 calc R U . . .
H16C H 0.489467 0.442888 0.401431 0.043 Uiso 1 1 calc R U . . .
C19 C 0.45304(10) 1.02180(10) 0.27560(10) 0.0167(2) Uani 1 1 d D U . . .
C20 C 0.45121(12) 1.12978(11) 0.34684(11) 0.0238(3) Uani 1 1 d D U . . .
C21 C 0.43835(18) 1.12577(15) 0.44812(14) 0.0384(5) Uani 0.943(3) 1 d D U P A 1
H21A H 0.372819 1.083386 0.431820 0.058 Uiso 0.943(3) 1 calc R U P A 1
H21B H 0.436590 1.194894 0.492932 0.058 Uiso 0.943(3) 1 calc R U P A 1
H21C H 0.497406 1.096456 0.484517 0.058 Uiso 0.943(3) 1 calc R U P A 1
C22 C 0.55624(17) 1.19376(14) 0.37385(18) 0.0422(5) Uani 0.943(3) 1 d D U P A 1
H22A H 0.564204 1.199144 0.309804 0.063 Uiso 0.943(3) 1 calc R U P A 1
H22B H 0.613885 1.160778 0.406916 0.063 Uiso 0.943(3) 1 calc R U P A 1
H22C H 0.557468 1.262070 0.422023 0.063 Uiso 0.943(3) 1 calc R U P A 1
C23 C 0.36346(19) 1.18269(15) 0.29606(15) 0.0445(6) Uani 0.943(3) 1 d D U P A 1
H23A H 0.373064 1.189572 0.233204 0.067 Uiso 0.943(3) 1 calc R U P A 1
H23B H 0.364692 1.250426 0.345259 0.067 Uiso 0.943(3) 1 calc R U P A 1
H23C H 0.295998 1.142211 0.276932 0.067 Uiso 0.943(3) 1 calc R U P A 1
C21B C 0.3382(14) 1.126(2) 0.358(2) 0.038(5) Uani 0.057(3) 1 d D U P A 2
H21D H 0.285067 1.121340 0.291696 0.057 Uiso 0.057(3) 1 calc R U P A 2
H21E H 0.334552 1.188292 0.412740 0.057 Uiso 0.057(3) 1 calc R U P A 2
H21F H 0.325421 1.066562 0.377307 0.057 Uiso 0.057(3) 1 calc R U P A 2
C22B C 0.526(2) 1.161(2) 0.4569(12) 0.040(6) Uani 0.057(3) 1 d D U P A 2
H22D H 0.521569 1.106946 0.485931 0.060 Uiso 0.057(3) 1 calc R U P A 2
H22E H 0.506719 1.223768 0.499296 0.060 Uiso 0.057(3) 1 calc R U P A 2
H22F H 0.597150 1.173968 0.457278 0.060 Uiso 0.057(3) 1 calc R U P A 2
C23B C 0.451(3) 1.2063(15) 0.2912(19) 0.041(5) Uani 0.057(3) 1 d D U P A 2
H23D H 0.386924 1.191013 0.230769 0.061 Uiso 0.057(3) 1 calc R U P A 2
H23E H 0.512123 1.202108 0.267681 0.061 Uiso 0.057(3) 1 calc R U P A 2
H23F H 0.454369 1.275165 0.339289 0.061 Uiso 0.057(3) 1 calc R U P A 2
C24 C 0.38766(10) 0.98318(10) 0.17134(10) 0.0177(2) Uani 1 1 d . . . . .
H24 H 0.340514 1.025252 0.144013 0.021 Uiso 1 1 calc R U . . .
C25 C 0.38912(10) 0.88498(10) 0.10584(9) 0.0157(2) Uani 1 1 d . . . . .
C26 C 0.31976(10) 0.84455(11) -0.00930(10) 0.0188(2) Uani 1 1 d . . . . .
C27 C 0.27120(13) 0.73437(12) -0.03932(11) 0.0293(3) Uani 1 1 d . . . . .
H27A H 0.226144 0.710391 -0.112698 0.044 Uiso 1 1 calc R U . . .
H27B H 0.229426 0.731593 0.004966 0.044 Uiso 1 1 calc R U . . .
H27C H 0.327015 0.690752 -0.029422 0.044 Uiso 1 1 calc R U . . .
C28 C 0.38823(12) 0.84837(12) -0.07620(11) 0.0251(3) Uani 1 1 d . . . . .
H28A H 0.345285 0.822566 -0.150247 0.038 Uiso 1 1 calc R U . . .
H28B H 0.444755 0.806044 -0.063216 0.038 Uiso 1 1 calc R U . . .
H28C H 0.418331 0.918919 -0.057803 0.038 Uiso 1 1 calc R U . . .
C29 C 0.23047(12) 0.90885(13) -0.03278(11) 0.0284(3) Uani 1 1 d . . . . .
H29A H 0.185685 0.878555 -0.105912 0.043 Uiso 1 1 calc R U . . .
H29B H 0.259651 0.978300 -0.020295 0.043 Uiso 1 1 calc R U . . .
H29C H 0.188916 0.910854 0.012839 0.043 Uiso 1 1 calc R U . . .
C30 C 0.45808(9) 0.82391(9) 0.14697(9) 0.0148(2) Uani 1 1 d . . . . .
H30 H 0.459267 0.756448 0.104179 0.018 Uiso 1 1 calc R U . . .
C31 C 0.45145(9) 0.64603(9) 0.23379(9) 0.0145(2) Uani 1 1 d . . . . .
C32 C 0.37026(10) 0.69605(10) 0.25958(10) 0.0159(2) Uani 1 1 d . . . . .
H32 H 0.386271 0.758996 0.315610 0.019 Uiso 1 1 calc R U . . .
C33 C 0.26588(10) 0.65520(10) 0.20448(10) 0.0172(2) Uani 1 1 d . . . . .
C34 C 0.17892(10) 0.71074(11) 0.23748(11) 0.0216(3) Uani 1 1 d . . . . .
C35 C 0.19846(12) 0.82489(12) 0.25499(14) 0.0300(3) Uani 1 1 d . . . . .
H35A H 0.200884 0.833960 0.190467 0.045 Uiso 1 1 calc R U . . .
H35B H 0.265294 0.854317 0.310969 0.045 Uiso 1 1 calc R U . . .
H35C H 0.141673 0.859266 0.274726 0.045 Uiso 1 1 calc R U . . .
C36 C 0.07066(11) 0.66939(13) 0.15487(13) 0.0314(3) Uani 1 1 d . . . . .
H36A H 0.070354 0.676582 0.088769 0.047 Uiso 1 1 calc R U . . .
H36B H 0.017728 0.707904 0.178257 0.047 Uiso 1 1 calc R U . . .
H36C H 0.054652 0.597239 0.144726 0.047 Uiso 1 1 calc R U . . .
C37 C 0.17899(13) 0.69658(14) 0.33988(13) 0.0312(3) Uani 1 1 d . . . . .
H37A H 0.123850 0.731821 0.362212 0.047 Uiso 1 1 calc R U . . .
H37B H 0.247139 0.725116 0.393983 0.047 Uiso 1 1 calc R U . . .
H37C H 0.166016 0.623760 0.328712 0.047 Uiso 1 1 calc R U . . .
C38 C 0.24524(10) 0.56346(10) 0.12150(11) 0.0192(2) Uani 1 1 d . . . . .
H38 H 0.174409 0.535333 0.082796 0.023 Uiso 1 1 calc R U . . .
C39 C 0.32482(10) 0.51112(10) 0.09298(10) 0.0177(2) Uani 1 1 d D U . . .
C40 C 0.29731(11) 0.41073(11) 0.00076(12) 0.0247(3) Uani 1 1 d D U . . .
C41 C 0.23724(18) 0.43345(16) -0.10347(14) 0.0325(5) Uani 0.799(3) 1 d D U P B
1
H41A H 0.217880 0.369613 -0.162824 0.049 Uiso 0.799(3) 1 calc R U P B 1
H41B H 0.282982 0.480744 -0.114709 0.049 Uiso 0.799(3) 1 calc R U P B 1
H41C H 0.173860 0.463989 -0.097056 0.049 Uiso 0.799(3) 1 calc R U P B 1
C42 C 0.22595(16) 0.33666(15) 0.01437(16) 0.0291(5) Uani 0.799(3) 1 d D U P B 1
H42A H 0.161015 0.365643 0.017391 0.044 Uiso 0.799(3) 1 calc R U P B 1
H42B H 0.260566 0.323148 0.079381 0.044 Uiso 0.799(3) 1 calc R U P B 1
H42C H 0.209652 0.272805 -0.044763 0.044 Uiso 0.799(3) 1 calc R U P B 1
C43 C 0.39243(15) 0.36179(16) -0.01678(17) 0.0287(5) Uani 0.799(3) 1 d D U P B
1
H43A H 0.369617 0.299653 -0.078116 0.043 Uiso 0.799(3) 1 calc R U P B 1
H43B H 0.431721 0.344532 0.044765 0.043 Uiso 0.799(3) 1 calc R U P B 1
H43C H 0.437348 0.409577 -0.028327 0.043 Uiso 0.799(3) 1 calc R U P B 1
C41B C 0.1864(6) 0.3749(7) -0.0453(7) 0.036(2) Uani 0.201(3) 1 d D U P B 2
H41D H 0.149822 0.423337 -0.076598 0.054 Uiso 0.201(3) 1 calc R U P B 2
H41E H 0.159024 0.369226 0.008812 0.054 Uiso 0.201(3) 1 calc R U P B 2
H41F H 0.175358 0.308021 -0.099443 0.054 Uiso 0.201(3) 1 calc R U P B 2
C42B C 0.3401(8) 0.3270(6) 0.0666(7) 0.043(2) Uani 0.201(3) 1 d D U P B 2
H42D H 0.301203 0.329593 0.114594 0.064 Uiso 0.201(3) 1 calc R U P B 2
H42E H 0.415026 0.345945 0.106369 0.064 Uiso 0.201(3) 1 calc R U P B 2
H42F H 0.328647 0.257777 0.016446 0.064 Uiso 0.201(3) 1 calc R U P B 2
C43B C 0.3645(7) 0.4035(7) -0.0585(7) 0.035(2) Uani 0.201(3) 1 d D U P B 2
H43D H 0.344996 0.338466 -0.116304 0.053 Uiso 0.201(3) 1 calc R U P B 2
H43E H 0.436929 0.407195 -0.013930 0.053 Uiso 0.201(3) 1 calc R U P B 2
H43F H 0.358198 0.459822 -0.086488 0.053 Uiso 0.201(3) 1 calc R U P B 2
C44 C 0.42797(10) 0.55355(10) 0.15074(10) 0.0160(2) Uani 1 1 d . . . . .
H44 H 0.483403 0.519259 0.133587 0.019 Uiso 1 1 calc R U . . .
C45 C 0.03870(16) 0.09931(15) -0.06328(17) 0.0436(4) Uani 1 1 d . . . . .
H45A H 0.055602 0.145320 -0.097288 0.065 Uiso 1 1 calc R U . . .
H45B H -0.037517 0.084653 -0.083962 0.065 Uiso 1 1 calc R U . . .
H45C H 0.068554 0.035588 -0.084565 0.065 Uiso 1 1 calc R U . . .
C46 C 0.08358(18) 0.14865(16) 0.05252(18) 0.0460(5) Uani 1 1 d . . . . .
H46A H 0.065726 0.102888 0.087236 0.055 Uiso 1 1 calc R U . . .
H46B H 0.160819 0.161299 0.074064 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0846(2) 0.29509(19) 0.19153(18) 0.0600(6) Uani 1 1 d . . . . .
H47A H 0.161167 0.312587 0.212131 0.072 Uiso 1 1 calc R U . . .
H47B H 0.071627 0.251520 0.230531 0.072 Uiso 1 1 calc R U . . .
C48 C 0.0347(2) 0.3895(2) 0.2176(2) 0.0743(8) Uani 1 1 d . . . . .
H48A H 0.043894 0.430426 0.175610 0.111 Uiso 1 1 calc R U . . .
H48B H 0.067356 0.428910 0.291923 0.111 Uiso 1 1 calc R U . . .
H48C H -0.040248 0.371649 0.202522 0.111 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C15 1.8682(16) . ?
Si1 C16 1.8710(16) . ?
Si1 C14 1.8716(15) . ?
Si1 C4 1.8717(13) . ?
C1 C2 1.3569(17) . ?
C1 B1 1.5769(19) . ?
C1 Si2 1.8676(13) . ?
O1 C46 1.410(2) . ?
O1 C47 1.414(3) . ?
B1 C5 1.5753(19) . ?
B1 C4 1.5773(19) . ?
Si2 C13 1.8655(15) . ?
Si2 C12 1.8687(16) . ?
Si2 C11 1.8720(16) . ?
C2 C17 1.4760(16) . ?
C2 C3 1.5391(17) . ?
F003 C10 1.3465(17) . ?
C3 C4 1.3593(17) . ?
C3 C31 1.4723(17) . ?
F004 C6 1.3404(18) . ?
F005 C9 1.3414(19) . ?
C5 C6 1.3861(19) . ?
C5 C10 1.390(2) . ?
F006 C7 1.3395(19) . ?
C6 C7 1.386(2) . ?
F007 C8 1.3375(17) . ?
C7 C8 1.376(3) . ?
C9 C8 1.372(3) . ?
C9 C10 1.3840(19) . ?
C18 C19 1.3955(17) . ?
C18 C17 1.3985(17) . ?
C17 C30 1.3982(16) . ?
C19 C24 1.3990(17) . ?
C19 C20 1.5342(18) . ?
C20 C22B 1.500(13) . ?
C20 C23B 1.516(13) . ?
C20 C23 1.518(2) . ?
C20 C21 1.529(2) . ?
C20 C22 1.540(3) . ?
C20 C21B 1.590(13) . ?
C24 C25 1.3983(18) . ?
C25 C30 1.3912(17) . ?
C25 C26 1.5331(17) . ?
C26 C29 1.5305(19) . ?
C26 C27 1.534(2) . ?
C26 C28 1.536(2) . ?
C31 C32 1.3936(17) . ?
C31 C44 1.4010(17) . ?
C32 C33 1.3946(17) . ?
C33 C38 1.3962(18) . ?
C33 C34 1.5328(18) . ?
C34 C36 1.532(2) . ?
C34 C35 1.535(2) . ?
C34 C37 1.537(2) . ?
C38 C39 1.4026(18) . ?
C39 C44 1.3909(17) . ?
C39 C40 1.5342(18) . ?
C40 C43B 1.408(7) . ?
C40 C41B 1.447(7) . ?
C40 C42 1.500(2) . ?
C40 C43 1.518(2) . ?
C40 C41 1.591(3) . ?
C40 C42B 1.718(8) . ?
C45 C46 1.494(3) . ?
C47 C48 1.483(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 Si1 C16 108.89(8) . . ?
C15 Si1 C14 108.77(8) . . ?
C16 Si1 C14 107.49(7) . . ?
C15 Si1 C4 110.80(7) . . ?
C16 Si1 C4 112.40(7) . . ?
C14 Si1 C4 108.37(7) . . ?
C2 C1 B1 103.54(11) . . ?
C2 C1 Si2 126.29(10) . . ?
B1 C1 Si2 129.48(9) . . ?
C46 O1 C47 113.04(18) . . ?
C5 B1 C1 124.27(12) . . ?
C5 B1 C4 126.94(12) . . ?
C1 B1 C4 108.59(10) . . ?
C13 Si2 C1 111.65(6) . . ?
C13 Si2 C12 109.33(8) . . ?
C1 Si2 C12 112.76(7) . . ?
C13 Si2 C11 107.03(8) . . ?
C1 Si2 C11 107.05(7) . . ?
C12 Si2 C11 108.80(8) . . ?
C1 C2 C17 126.81(11) . . ?
C1 C2 C3 111.91(10) . . ?
C17 C2 C3 121.27(10) . . ?
C4 C3 C31 127.52(11) . . ?
C4 C3 C2 112.24(11) . . ?
C31 C3 C2 120.21(10) . . ?
C3 C4 B1 103.35(11) . . ?
C3 C4 Si1 126.08(10) . . ?
B1 C4 Si1 129.84(9) . . ?
C6 C5 C10 115.40(12) . . ?
C6 C5 B1 123.47(12) . . ?
C10 C5 B1 121.13(12) . . ?
F004 C6 C7 117.87(14) . . ?
F004 C6 C5 119.42(13) . . ?
C7 C6 C5 122.71(15) . . ?
F006 C7 C8 120.18(14) . . ?
F006 C7 C6 120.35(16) . . ?
C8 C7 C6 119.47(15) . . ?
F005 C9 C8 120.56(14) . . ?
F005 C9 C10 120.49(15) . . ?
C8 C9 C10 118.95(15) . . ?
F007 C8 C9 119.63(16) . . ?
F007 C8 C7 120.23(16) . . ?
C9 C8 C7 120.14(14) . . ?
F003 C10 C9 116.86(13) . . ?
F003 C10 C5 119.80(12) . . ?
C9 C10 C5 123.33(14) . . ?
C19 C18 C17 121.16(11) . . ?
C30 C17 C18 119.41(11) . . ?
C30 C17 C2 120.98(11) . . ?
C18 C17 C2 119.61(11) . . ?
C18 C19 C24 117.79(11) . . ?
C18 C19 C20 120.07(11) . . ?
C24 C19 C20 122.13(11) . . ?
C22B C20 C23B 115.1(14) . . ?
C23 C20 C21 108.50(15) . . ?
C22B C20 C19 116.5(10) . . ?
C23B C20 C19 110.7(9) . . ?
C23 C20 C19 112.75(12) . . ?
C21 C20 C19 109.92(12) . . ?
C23 C20 C22 108.33(16) . . ?
C21 C20 C22 108.65(15) . . ?
C19 C20 C22 108.59(13) . . ?
C22B C20 C21B 104.5(13) . . ?
C23B C20 C21B 104.5(13) . . ?
C19 C20 C21B 103.9(9) . . ?
C25 C24 C19 122.46(12) . . ?
C30 C25 C24 118.21(11) . . ?
C30 C25 C26 119.67(11) . . ?
C24 C25 C26 122.10(11) . . ?
C29 C26 C25 111.83(11) . . ?
C29 C26 C27 107.95(12) . . ?
C25 C26 C27 110.70(11) . . ?
C29 C26 C28 108.63(12) . . ?
C25 C26 C28 108.21(11) . . ?
C27 C26 C28 109.48(12) . . ?
C25 C30 C17 120.95(11) . . ?
C32 C31 C44 119.55(11) . . ?
C32 C31 C3 121.26(11) . . ?
C44 C31 C3 119.17(11) . . ?
C31 C32 C33 121.06(11) . . ?
C32 C33 C38 117.89(11) . . ?
C32 C33 C34 119.51(12) . . ?
C38 C33 C34 122.59(12) . . ?
C36 C34 C33 112.12(11) . . ?
C36 C34 C35 107.77(13) . . ?
C33 C34 C35 110.28(11) . . ?
C36 C34 C37 108.87(13) . . ?
C33 C34 C37 108.41(12) . . ?
C35 C34 C37 109.36(13) . . ?
C33 C38 C39 122.67(12) . . ?
C44 C39 C38 117.74(11) . . ?
C44 C39 C40 121.93(11) . . ?
C38 C39 C40 120.32(11) . . ?
C43B C40 C41B 123.2(5) . . ?
C42 C40 C43 109.87(15) . . ?
C43B C40 C39 111.7(3) . . ?
C41B C40 C39 114.1(3) . . ?
C42 C40 C39 110.48(13) . . ?
C43 C40 C39 113.60(12) . . ?
C42 C40 C41 108.03(15) . . ?
C43 C40 C41 105.94(15) . . ?
C39 C40 C41 108.68(13) . . ?
C43B C40 C42B 102.7(6) . . ?
C41B C40 C42B 100.8(5) . . ?
C39 C40 C42B 99.9(3) . . ?
C39 C44 C31 121.07(11) . . ?
O1 C46 C45 109.55(16) . . ?
O1 C47 C48 109.6(2) . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.061


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

data_sad_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1976853'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H60 I2 Si2'
_chemical_formula_sum            'C38 H60 I2 Si2'
_chemical_formula_weight         826.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.8919 1.1868 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4219(5)
_cell_length_b                   11.1194(5)
_cell_length_c                   19.8329(9)
_cell_angle_alpha                74.0185(19)
_cell_angle_beta                 79.046(2)
_cell_angle_gamma                72.581(2)
_cell_volume                     2093.63(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.2095
_cell_measurement_theta_max      19.2965

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.194
_exptl_absorpt_coefficient_mu    0.842
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64782
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.627
_diffrn_reflns_theta_max         20.671
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8671
_reflns_number_gt                7144
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XSHELL in SHELXTL97'
_computing_publication_material  'XSHELL in SHELXTL97'
_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)+(0.0309P)²+3.5987P] 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         8671
_refine_ls_number_parameters     490
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0752
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5280(3) 0.5365(3) 0.68774(15) 0.0262(6) Uani 1 1 d . . . . .
Si1 Si 0.37836(9) 0.64054(9) 0.73371(5) 0.0326(2) Uani 1 1 d . . . . .
I1 I 0.75652(2) 0.66413(2) 0.75129(2) 0.03968(7) Uani 1 1 d . . . . .
Si2 Si 0.76952(9) 0.44898(9) 0.90560(5) 0.0320(2) Uani 1 1 d . . . . .
I2 I 0.49474(2) 0.56991(2) 0.57990(2) 0.04126(8) Uani 1 1 d . . . . .
C2 C 0.6428(3) 0.4510(3) 0.70758(15) 0.0250(6) Uani 1 1 d . . . . .
C3 C 0.6776(3) 0.4144(3) 0.78208(15) 0.0227(6) Uani 1 1 d . . . . .
C4 C 0.7239(3) 0.4830(3) 0.81318(16) 0.0256(6) Uani 1 1 d . . . . .
C5 C 0.7441(3) 0.3682(3) 0.66365(15) 0.0270(6) Uani 1 1 d . . . . .
C6 C 0.7080(3) 0.2742(3) 0.64368(17) 0.0312(7) Uani 1 1 d . . . . .
H6 H 0.619354 0.267341 0.655240 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8013(3) 0.1901(3) 0.60683(17) 0.0343(7) Uani 1 1 d . . . . .
C8 C 0.9337(3) 0.2026(3) 0.59118(17) 0.0367(8) Uani 1 1 d . . . . .
H8 H 0.997756 0.146427 0.566748 0.044 Uiso 1 1 calc R U . . .
C9 C 0.9736(3) 0.2950(3) 0.61047(18) 0.0375(8) Uani 1 1 d . . . . .
C10 C 0.8768(3) 0.3773(3) 0.64785(17) 0.0322(7) Uani 1 1 d . . . . .
H10 H 0.901567 0.439090 0.662403 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7648(4) 0.0837(4) 0.5848(2) 0.0455(9) Uani 1 1 d . . . . .
C12 C 0.6134(5) 0.0931(5) 0.6006(3) 0.0809(17) Uani 1 1 d . . . . .
H12A H 0.563298 0.179618 0.580737 0.121 Uiso 1 1 calc R U . . .
H12B H 0.588713 0.072623 0.650806 0.121 Uiso 1 1 calc R U . . .
H12C H 0.592833 0.033059 0.580263 0.121 Uiso 1 1 calc R U . . .
C13 C 0.8017(4) 0.0992(4) 0.5050(2) 0.0537(10) Uani 1 1 d . . . . .
H13A H 0.751389 0.182485 0.480894 0.081 Uiso 1 1 calc R U . . .
H13B H 0.779997 0.032358 0.490824 0.081 Uiso 1 1 calc R U . . .
H13C H 0.896896 0.092449 0.493097 0.081 Uiso 1 1 calc R U . . .
C14 C 0.8451(6) -0.0480(4) 0.6229(2) 0.0653(13) Uani 1 1 d . . . . .
H14A H 0.827969 -0.114898 0.606729 0.098 Uiso 1 1 calc R U . . .
H14B H 0.817903 -0.059856 0.672868 0.098 Uiso 1 1 calc R U . . .
H14C H 0.939945 -0.052323 0.613331 0.098 Uiso 1 1 calc R U . . .
C15 C 1.1211(4) 0.3038(4) 0.5943(2) 0.0562(10) Uani 1 1 d D U . . .
C16 C 1.2163(9) 0.2278(14) 0.5484(8) 0.095(5) Uani 0.520(9) 1 d D U P A 1
H16A H 1.185192 0.252239 0.502746 0.142 Uiso 0.520(9) 1 calc R U P A 1
H16B H 1.222999 0.137410 0.568358 0.142 Uiso 0.520(9) 1 calc R U P A 1
H16C H 1.303575 0.243579 0.543694 0.142 Uiso 0.520(9) 1 calc R U P A 1
C17 C 1.1269(11) 0.4521(8) 0.5679(6) 0.057(3) Uani 0.520(9) 1 d D U P A 1
H17A H 1.096113 0.487926 0.522142 0.085 Uiso 0.520(9) 1 calc R U P A 1
H17B H 1.218389 0.456588 0.565177 0.085 Uiso 0.520(9) 1 calc R U P A 1
H17C H 1.069714 0.500571 0.600702 0.085 Uiso 0.520(9) 1 calc R U P A 1
C18 C 1.1830(8) 0.2692(11) 0.6681(5) 0.077(3) Uani 0.520(9) 1 d D U P A 1
H18A H 1.183321 0.181665 0.692664 0.115 Uiso 0.520(9) 1 calc R U P A 1
H18B H 1.128552 0.327381 0.696687 0.115 Uiso 0.520(9) 1 calc R U P A 1
H18C H 1.274015 0.277920 0.658932 0.115 Uiso 0.520(9) 1 calc R U P A 1
C16A C 1.2056(8) 0.1641(9) 0.6270(6) 0.071(3) Uani 0.480(9) 1 d D U P A 2
H16D H 1.177561 0.101562 0.612120 0.107 Uiso 0.480(9) 1 calc R U P A 2
H16E H 1.190919 0.148328 0.677555 0.107 Uiso 0.480(9) 1 calc R U P A 2
H16F H 1.300013 0.156620 0.611266 0.107 Uiso 0.480(9) 1 calc R U P A 2
C17A C 1.1582(10) 0.3048(11) 0.5116(5) 0.060(3) Uani 0.480(9) 1 d D U P A 2
H17D H 1.098486 0.378452 0.484848 0.090 Uiso 0.480(9) 1 calc R U P A 2
H17E H 1.148257 0.226727 0.503819 0.090 Uiso 0.480(9) 1 calc R U P A 2
H17F H 1.250107 0.309705 0.496857 0.090 Uiso 0.480(9) 1 calc R U P A 2
C18A C 1.1461(12) 0.4090(13) 0.6101(9) 0.089(5) Uani 0.480(9) 1 d D U P A 2
H18D H 1.239937 0.407389 0.596524 0.134 Uiso 0.480(9) 1 calc R U P A 2
H18E H 1.124477 0.403639 0.659940 0.134 Uiso 0.480(9) 1 calc R U P A 2
H18F H 1.091033 0.488249 0.584778 0.134 Uiso 0.480(9) 1 calc R U P A 2
C19 C 0.6744(3) 0.2773(3) 0.81623(15) 0.0225(6) Uani 1 1 d . . . . .
C20 C 0.7945(3) 0.1821(3) 0.82801(15) 0.0241(6) Uani 1 1 d . . . . .
H20 H 0.875408 0.205921 0.819362 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7966(3) 0.0521(3) 0.85242(15) 0.0244(6) Uani 1 1 d . . . . .
C22 C 0.6737(3) 0.0199(3) 0.86485(16) 0.0250(6) Uani 1 1 d . . . . .
H22 H 0.673390 -0.066823 0.881289 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5509(3) 0.1128(3) 0.85361(15) 0.0244(6) Uani 1 1 d . . . . .
C24 C 0.5531(3) 0.2421(3) 0.82876(15) 0.0249(6) Uani 1 1 d . . . . .
H24 H 0.472578 0.305712 0.820421 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4172(3) 0.0743(3) 0.86633(17) 0.0329(7) Uani 1 1 d D U . . .
C26 C 0.4024(9) -0.0116(11) 0.9408(5) 0.064(3) Uani 0.479(8) 1 d D U P B 1
H26A H 0.319979 -0.037805 0.948418 0.097 Uiso 0.479(8) 1 calc R U P B 1
H26B H 0.399910 0.036056 0.974895 0.097 Uiso 0.479(8) 1 calc R U P B 1
H26C H 0.477995 -0.086983 0.945770 0.097 Uiso 0.479(8) 1 calc R U P B 1
C27 C 0.2944(7) 0.1886(7) 0.8575(7) 0.063(3) Uani 0.479(8) 1 d D U P B 1
H27A H 0.287541 0.237994 0.891457 0.095 Uiso 0.479(8) 1 calc R U P B 1
H27B H 0.214657 0.158269 0.864762 0.095 Uiso 0.479(8) 1 calc R U P B 1
H27C H 0.302931 0.242326 0.810704 0.095 Uiso 0.479(8) 1 calc R U P B 1
C28 C 0.4254(8) -0.0083(10) 0.8141(5) 0.059(3) Uani 0.479(8) 1 d D U P B 1
H28A H 0.434688 0.042695 0.766619 0.088 Uiso 0.479(8) 1 calc R U P B 1
H28B H 0.344353 -0.036945 0.822374 0.088 Uiso 0.479(8) 1 calc R U P B 1
H28C H 0.502338 -0.082245 0.820688 0.088 Uiso 0.479(8) 1 calc R U P B 1
C26A C 0.3215(8) 0.1434(10) 0.9217(5) 0.063(3) Uani 0.521(8) 1 d D U P B 2
H26D H 0.305376 0.235518 0.904131 0.094 Uiso 0.521(8) 1 calc R U P B 2
H26E H 0.362345 0.117355 0.964722 0.094 Uiso 0.521(8) 1 calc R U P B 2
H26F H 0.237069 0.120299 0.930712 0.094 Uiso 0.521(8) 1 calc R U P B 2
C27A C 0.3519(9) 0.1248(10) 0.7978(4) 0.065(3) Uani 0.521(8) 1 d D U P B 2
H27D H 0.410391 0.085243 0.761816 0.098 Uiso 0.521(8) 1 calc R U P B 2
H27E H 0.337538 0.217186 0.783033 0.098 Uiso 0.521(8) 1 calc R U P B 2
H27F H 0.266536 0.103873 0.805384 0.098 Uiso 0.521(8) 1 calc R U P B 2
C28A C 0.4324(8) -0.0694(7) 0.8912(7) 0.073(4) Uani 0.521(8) 1 d D U P B 2
H28D H 0.345223 -0.086256 0.897842 0.110 Uiso 0.521(8) 1 calc R U P B 2
H28E H 0.470750 -0.101100 0.935152 0.110 Uiso 0.521(8) 1 calc R U P B 2
H28F H 0.491018 -0.112452 0.856556 0.110 Uiso 0.521(8) 1 calc R U P B 2
C29 C 0.9314(3) -0.0510(3) 0.86389(17) 0.0318(6) Uani 1 1 d D U . . .
C30 C 0.9186(5) -0.1881(4) 0.8894(3) 0.0462(12) Uani 0.791(5) 1 d D U P C 1
H30A H 0.874613 -0.206786 0.856619 0.069 Uiso 0.791(5) 1 calc R U P C 1
H30B H 0.866058 -0.198010 0.934967 0.069 Uiso 0.791(5) 1 calc R U P C 1
H30C H 1.007133 -0.246984 0.892948 0.069 Uiso 0.791(5) 1 calc R U P C 1
C31 C 1.0257(5) -0.0414(5) 0.7936(3) 0.0579(15) Uani 0.791(5) 1 d D U P C 1
H31A H 0.986021 -0.060170 0.759052 0.087 Uiso 0.791(5) 1 calc R U P C 1
H31B H 1.111949 -0.102629 0.800800 0.087 Uiso 0.791(5) 1 calc R U P C 1
H31C H 1.037676 0.044669 0.777163 0.087 Uiso 0.791(5) 1 calc R U P C 1
C32 C 0.9972(5) -0.0235(5) 0.9182(3) 0.0489(13) Uani 0.791(5) 1 d D U P C 1
H32A H 1.080591 -0.088799 0.926736 0.073 Uiso 0.791(5) 1 calc R U P C 1
H32B H 0.937287 -0.024342 0.961420 0.073 Uiso 0.791(5) 1 calc R U P C 1
H32C H 1.015363 0.060041 0.900625 0.073 Uiso 0.791(5) 1 calc R U P C 1
C30A C 0.9116(16) -0.1423(16) 0.9380(7) 0.046(4) Uani 0.209(5) 1 d D U P C 2
H30D H 0.833058 -0.172826 0.941579 0.069 Uiso 0.209(5) 1 calc R U P C 2
H30E H 0.899486 -0.095481 0.973876 0.069 Uiso 0.209(5) 1 calc R U P C 2
H30F H 0.989932 -0.214740 0.944408 0.069 Uiso 0.209(5) 1 calc R U P C 2
C31A C 1.0476(14) 0.0013(16) 0.8647(10) 0.042(3) Uani 0.209(5) 1 d D U P C 2
H31D H 1.122423 -0.068972 0.881763 0.064 Uiso 0.209(5) 1 calc R U P C 2
H31E H 1.020621 0.060422 0.895261 0.064 Uiso 0.209(5) 1 calc R U P C 2
H31F H 1.074463 0.045870 0.817775 0.064 Uiso 0.209(5) 1 calc R U P C 2
C32A C 0.9571(17) -0.1309(17) 0.8097(9) 0.050(3) Uani 0.209(5) 1 d D U P C 2
H32D H 0.958421 -0.075265 0.763168 0.074 Uiso 0.209(5) 1 calc R U P C 2
H32E H 0.886399 -0.173846 0.817366 0.074 Uiso 0.209(5) 1 calc R U P C 2
H32F H 1.042739 -0.194424 0.814293 0.074 Uiso 0.209(5) 1 calc R U P C 2
C33 C 0.9553(4) 0.4220(5) 0.8998(2) 0.0616(12) Uani 1 1 d . . . . .
H33A H 1.000741 0.346583 0.881657 0.092 Uiso 1 1 calc R U . . .
H33B H 0.980156 0.409434 0.945954 0.092 Uiso 1 1 calc R U . . .
H33C H 0.981277 0.496184 0.868833 0.092 Uiso 1 1 calc R U . . .
C34 C 0.6786(4) 0.5926(4) 0.9432(2) 0.0495(10) Uani 1 1 d . . . . .
H34A H 0.699408 0.669018 0.912069 0.074 Uiso 1 1 calc R U . . .
H34B H 0.706789 0.580136 0.988566 0.074 Uiso 1 1 calc R U . . .
H34C H 0.582738 0.602463 0.948410 0.074 Uiso 1 1 calc R U . . .
C35 C 0.7175(5) 0.3079(3) 0.96732(18) 0.0483(10) Uani 1 1 d . . . . .
H35A H 0.624871 0.314840 0.963709 0.072 Uiso 1 1 calc R U . . .
H35B H 0.726564 0.306618 1.014803 0.072 Uiso 1 1 calc R U . . .
H35C H 0.774208 0.229246 0.955346 0.072 Uiso 1 1 calc R U . . .
C36 C 0.2241(4) 0.5974(5) 0.7250(2) 0.0561(11) Uani 1 1 d . . . . .
H36A H 0.212334 0.616699 0.676001 0.084 Uiso 1 1 calc R U . . .
H36B H 0.146482 0.646634 0.749512 0.084 Uiso 1 1 calc R U . . .
H36C H 0.233811 0.506559 0.745130 0.084 Uiso 1 1 calc R U . . .
C37 C 0.3866(3) 0.6138(3) 0.82819(16) 0.0274(6) Uani 1 1 d . . . . .
H37A H 0.459959 0.643408 0.834744 0.041 Uiso 1 1 calc R U . . .
H37B H 0.401304 0.522930 0.849875 0.041 Uiso 1 1 calc R U . . .
H37C H 0.303030 0.660855 0.849535 0.041 Uiso 1 1 calc R U . . .
C38 C 0.3697(4) 0.8129(4) 0.6887(2) 0.0535(10) Uani 1 1 d . . . . .
H38A H 0.362799 0.826332 0.639441 0.080 Uiso 1 1 calc R U . . .
H38B H 0.450076 0.833265 0.693832 0.080 Uiso 1 1 calc R U . . .
H38C H 0.291774 0.868131 0.709578 0.080 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 C2 1.335(4) . ?
C1 Si1 1.887(3) . ?
C1 I2 2.145(3) . ?
Si1 C37 1.829(3) . ?
Si1 C36 1.859(4) . ?
Si1 C38 1.861(4) . ?
I1 C4 2.137(3) . ?
Si2 C33 1.855(4) . ?
Si2 C35 1.858(4) . ?
Si2 C34 1.867(4) . ?
Si2 C4 1.889(3) . ?
C2 C5 1.493(4) . ?
C2 C3 1.505(4) . ?
C3 C4 1.338(4) . ?
C3 C19 1.495(4) . ?
C5 C6 1.382(4) . ?
C5 C10 1.387(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.396(5) . ?
C7 C11 1.534(5) . ?
C8 C9 1.381(5) . ?
C9 C10 1.393(5) . ?
C9 C15 1.537(5) . ?
C11 C14 1.521(6) . ?
C11 C12 1.527(6) . ?
C11 C13 1.531(5) . ?
C15 C18A 1.397(9) . ?
C15 C16 1.450(8) . ?
C15 C16A 1.566(9) . ?
C15 C17 1.603(9) . ?
C15 C17A 1.609(9) . ?
C15 C18 1.615(9) . ?
C19 C20 1.387(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.391(4) . ?
C21 C29 1.534(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.391(4) . ?
C23 C25 1.534(4) . ?
C25 C28A 1.505(7) . ?
C25 C27 1.507(7) . ?
C25 C27A 1.526(7) . ?
C25 C26 1.531(8) . ?
C25 C28 1.539(8) . ?
C25 C26A 1.543(7) . ?
C29 C31A 1.497(11) . ?
C29 C30 1.507(5) . ?
C29 C32A 1.513(11) . ?
C29 C32 1.520(5) . ?
C29 C31 1.543(5) . ?
C29 C30A 1.557(11) . ?

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
C2 C1 Si1 134.7(2) . . ?
C2 C1 I2 116.8(2) . . ?
Si1 C1 I2 108.56(14) . . ?
C37 Si1 C36 107.03(18) . . ?
C37 Si1 C38 110.26(17) . . ?
C36 Si1 C38 110.8(2) . . ?
C37 Si1 C1 113.56(13) . . ?
C36 Si1 C1 107.56(16) . . ?
C38 Si1 C1 107.64(16) . . ?
C33 Si2 C35 109.9(2) . . ?
C33 Si2 C34 110.4(2) . . ?
C35 Si2 C34 106.29(18) . . ?
C33 Si2 C4 108.05(17) . . ?
C35 Si2 C4 113.87(16) . . ?
C34 Si2 C4 108.38(16) . . ?
C1 C2 C5 126.1(3) . . ?
C1 C2 C3 122.7(3) . . ?
C5 C2 C3 110.8(2) . . ?
C4 C3 C19 121.6(3) . . ?
C4 C3 C2 127.3(3) . . ?
C19 C3 C2 110.5(2) . . ?
C3 C4 Si2 131.3(2) . . ?
C3 C4 I1 117.6(2) . . ?
Si2 C4 I1 111.07(14) . . ?
C6 C5 C10 119.6(3) . . ?
C6 C5 C2 119.5(3) . . ?
C10 C5 C2 120.6(3) . . ?
C5 C6 C7 121.3(3) . . ?
C6 C7 C8 117.6(3) . . ?
C6 C7 C11 122.5(3) . . ?
C8 C7 C11 119.9(3) . . ?
C9 C8 C7 122.7(3) . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 C15 121.4(3) . . ?
C10 C9 C15 120.6(3) . . ?
C5 C10 C9 120.8(3) . . ?
C14 C11 C12 110.2(4) . . ?
C14 C11 C13 109.5(3) . . ?
C12 C11 C13 107.1(4) . . ?
C14 C11 C7 109.0(3) . . ?
C12 C11 C7 112.0(3) . . ?
C13 C11 C7 109.0(3) . . ?
C18A C15 C9 116.0(6) . . ?
C16 C15 C9 119.5(5) . . ?
C18A C15 C16A 118.4(8) . . ?
C9 C15 C16A 104.3(4) . . ?
C16 C15 C17 109.7(7) . . ?
C9 C15 C17 110.6(5) . . ?
C18A C15 C17A 112.2(8) . . ?
C9 C15 C17A 103.8(5) . . ?
C16A C15 C17A 100.1(6) . . ?
C16 C15 C18 108.0(7) . . ?
C9 C15 C18 108.5(4) . . ?
C17 C15 C18 98.3(6) . . ?
C20 C19 C24 119.5(3) . . ?
C20 C19 C3 119.9(2) . . ?
C24 C19 C3 120.2(3) . . ?
C21 C20 C19 121.5(3) . . ?
C20 C21 C22 117.7(3) . . ?
C20 C21 C29 120.2(3) . . ?
C22 C21 C29 122.1(3) . . ?
C21 C22 C23 122.5(3) . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 C25 120.6(3) . . ?
C22 C23 C25 121.4(3) . . ?
C23 C24 C19 120.8(3) . . ?
C28A C25 C27A 109.2(6) . . ?
C27 C25 C26 109.2(6) . . ?
C28A C25 C23 114.1(4) . . ?
C27 C25 C23 113.5(4) . . ?
C27A C25 C23 108.6(4) . . ?
C26 C25 C23 109.3(4) . . ?
C27 C25 C28 109.7(6) . . ?
C26 C25 C28 107.1(6) . . ?
C23 C25 C28 107.8(4) . . ?
C28A C25 C26A 109.3(6) . . ?
C27A C25 C26A 107.5(6) . . ?
C23 C25 C26A 108.0(4) . . ?
C31A C29 C32A 113.7(10) . . ?
C30 C29 C32 108.0(3) . . ?
C31A C29 C21 114.6(7) . . ?
C30 C29 C21 114.4(3) . . ?
C32A C29 C21 107.4(6) . . ?
C32 C29 C21 108.7(3) . . ?
C30 C29 C31 108.1(4) . . ?
C32 C29 C31 108.6(4) . . ?
C21 C29 C31 108.9(3) . . ?
C31A C29 C30A 106.2(9) . . ?
C32A C29 C30A 107.3(10) . . ?
C21 C29 C30A 107.2(7) . . ?

_refine_diff_density_max         1.647
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.077

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

data_sad_pc_a
_database_code_depnum_ccdc_archive 'CCDC 1976856'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H66 Si2'
_chemical_formula_sum            'C41 H66 Si2'
_chemical_formula_weight         615.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0522 0.0431 '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                   12.9527(10)
_cell_length_b                   26.578(2)
_cell_length_c                   12.2730(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.341(2)
_cell_angle_gamma                90
_cell_volume                     3849.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5821
_cell_measurement_theta_min      2.2685
_cell_measurement_theta_max      20.111

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.597
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.231
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36804
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         20.852
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8200
_reflns_number_gt                5828
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XSHELL in SHELXTL97'
_computing_publication_material  'XSHELL in SHELXTL97'
_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)+(0.0474P)²+0.8522P] 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         8200
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.25684(4) 0.54528(2) 0.50671(5) 0.01381(12) Uani 1 1 d . . . . .
C1 C 0.17817(15) 0.58625(6) 0.37396(16) 0.0134(4) Uani 1 1 d . . . . .
Si2 Si 0.02317(4) 0.59930(2) 0.30324(5) 0.01608(13) Uani 1 1 d . . . . .
C2 C 0.25891(14) 0.60593(6) 0.34208(16) 0.0128(4) Uani 1 1 d . . . . .
C4 C 0.39947(15) 0.56474(6) 0.51686(16) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.38170(14) 0.59428(6) 0.42083(16) 0.0128(4) Uani 1 1 d . . . . .
C5 C 0.51439(15) 0.54891(7) 0.60593(16) 0.0157(4) Uani 1 1 d . . . . .
H5A H 0.569759 0.553533 0.570242 0.019 Uiso 1 1 calc R U . . .
H5AB H 0.512453 0.512657 0.623511 0.019 Uiso 1 1 calc R U . . .
C6 C 0.55451(16) 0.57863(7) 0.72342(17) 0.0202(4) Uani 1 1 d . . . . .
H6A H 0.534948 0.614550 0.704837 0.024 Uiso 1 1 calc R U . . .
H6AB H 0.513424 0.566332 0.770634 0.024 Uiso 1 1 calc R U . . .
C7 C 0.68178(16) 0.57417(7) 0.79906(18) 0.0230(4) Uani 1 1 d . . . . .
H7A H 0.722449 0.586418 0.751377 0.028 Uiso 1 1 calc R U . . .
H7AB H 0.702367 0.596475 0.869510 0.028 Uiso 1 1 calc R U . . .
C8 C 0.72237(17) 0.52131(8) 0.84231(19) 0.0283(5) Uani 1 1 d . . . . .
H8A H 0.705136 0.499073 0.773308 0.043 Uiso 1 1 calc R U . . .
H8B H 0.683829 0.508956 0.891023 0.043 Uiso 1 1 calc R U . . .
H8C H 0.804375 0.521744 0.890546 0.043 Uiso 1 1 calc R U . . .
C9 C 0.23543(16) 0.55644(7) 0.64609(17) 0.0201(4) Uani 1 1 d . . . . .
H9A H 0.236522 0.592689 0.661162 0.030 Uiso 1 1 calc R U . . .
H9B H 0.296318 0.540050 0.713666 0.030 Uiso 1 1 calc R U . . .
H9C H 0.162221 0.542449 0.636641 0.030 Uiso 1 1 calc R U . . .
C10 C 0.22915(16) 0.47746(7) 0.46653(18) 0.0205(4) Uani 1 1 d . . . . .
H10A H 0.151978 0.468932 0.455948 0.031 Uiso 1 1 calc R U . . .
H10B H 0.283555 0.456795 0.530638 0.031 Uiso 1 1 calc R U . . .
H10C H 0.237353 0.471013 0.391877 0.031 Uiso 1 1 calc R U . . .
C11 C -0.01018(16) 0.66714(7) 0.26753(19) 0.0258(5) Uani 1 1 d . . . . .
H11A H 0.019837 0.678045 0.209982 0.039 Uiso 1 1 calc R U . . .
H11B H 0.024591 0.687091 0.340884 0.039 Uiso 1 1 calc R U . . .
H11C H -0.092502 0.671943 0.232945 0.039 Uiso 1 1 calc R U . . .
C12 C -0.05488(17) 0.56171(8) 0.1646(2) 0.0308(5) Uani 1 1 d . . . . .
H12A H -0.049328 0.578514 0.096127 0.046 Uiso 1 1 calc R U . . .
H12B H -0.134728 0.558878 0.150910 0.046 Uiso 1 1 calc R U . . .
H12C H -0.021479 0.528030 0.174066 0.046 Uiso 1 1 calc R U . . .
C15 C 0.16752(14) 0.62068(7) 0.12243(16) 0.0146(4) Uani 1 1 d . . . . .
H15 H 0.136898 0.587684 0.113528 0.018 Uiso 1 1 calc R U . . .
C14 C 0.23432(14) 0.63851(6) 0.23580(16) 0.0124(4) Uani 1 1 d . . . . .
C13 C -0.03525(17) 0.57983(8) 0.4123(2) 0.0285(5) Uani 1 1 d . . . . .
H13A H -0.117307 0.585468 0.377544 0.043 Uiso 1 1 calc R U . . .
H13B H 0.000390 0.599718 0.485682 0.043 Uiso 1 1 calc R U . . .
H13C H -0.019568 0.544047 0.431180 0.043 Uiso 1 1 calc R U . . .
C16 C 0.14433(14) 0.65012(7) 0.02122(16) 0.0151(4) Uani 1 1 d . . . . .
C17 C 0.06406(15) 0.63236(7) -0.10386(17) 0.0195(4) Uani 1 1 d . . . . .
C18 C 0.10517(16) 0.64949(8) -0.19830(17) 0.0251(5) Uani 1 1 d . . . . .
H18A H 0.055143 0.635729 -0.276393 0.038 Uiso 1 1 calc R U . . .
H18B H 0.182616 0.637389 -0.176609 0.038 Uiso 1 1 calc R U . . .
H18C H 0.104089 0.686324 -0.202350 0.038 Uiso 1 1 calc R U . . .
C19 C -0.05249(16) 0.65552(9) -0.13243(19) 0.0313(5) Uani 1 1 d . . . . .
H19A H -0.105932 0.644549 -0.211986 0.047 Uiso 1 1 calc R U . . .
H19B H -0.046478 0.692295 -0.130959 0.047 Uiso 1 1 calc R U . . .
H19C H -0.079660 0.644550 -0.072634 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0533(2) 0.57526(8) -0.11144(19) 0.0360(6) Uani 1 1 d . . . . .
H20A H 0.004128 0.565406 -0.193551 0.054 Uiso 1 1 calc R U . . .
H20B H 0.020310 0.563410 -0.057121 0.054 Uiso 1 1 calc R U . . .
H20C H 0.128404 0.560226 -0.088533 0.054 Uiso 1 1 calc R U . . .
C21 C 0.19324(15) 0.69765(7) 0.03792(16) 0.0165(4) Uani 1 1 d . . . . .
H21 H 0.178447 0.718148 -0.030309 0.020 Uiso 1 1 calc R U . . .
C22 C 0.26305(14) 0.71662(6) 0.15026(16) 0.0137(4) Uani 1 1 d . . . . .
C23 C 0.28154(14) 0.68640(6) 0.24894(16) 0.0131(4) Uani 1 1 d . . . . .
H23 H 0.327224 0.698634 0.326783 0.016 Uiso 1 1 calc R U . . .
C24 C 0.32368(15) 0.76683(6) 0.16110(16) 0.0156(4) Uani 1 1 d . . . . .
C25 C 0.37124(16) 0.78730(7) 0.28886(17) 0.0200(4) Uani 1 1 d . . . . .
H25A H 0.405231 0.820425 0.290965 0.030 Uiso 1 1 calc R U . . .
H25B H 0.429078 0.764195 0.341946 0.030 Uiso 1 1 calc R U . . .
H25C H 0.309885 0.790390 0.315569 0.030 Uiso 1 1 calc R U . . .
C26 C 0.42347(17) 0.75810(7) 0.12609(18) 0.0226(4) Uani 1 1 d . . . . .
H26A H 0.394556 0.746460 0.043030 0.034 Uiso 1 1 calc R U . . .
H26B H 0.474321 0.732604 0.178820 0.034 Uiso 1 1 calc R U . . .
H26C H 0.465083 0.789664 0.134122 0.034 Uiso 1 1 calc R U . . .
C27 C 0.24512(17) 0.80639(7) 0.07750(18) 0.0254(5) Uani 1 1 d . . . . .
H27A H 0.219385 0.795032 -0.005518 0.038 Uiso 1 1 calc R U . . .
H27B H 0.286103 0.838262 0.087710 0.038 Uiso 1 1 calc R U . . .
H27C H 0.179454 0.811250 0.096674 0.038 Uiso 1 1 calc R U . . .
C28 C 0.47206(14) 0.61349(6) 0.38548(16) 0.0124(4) Uani 1 1 d . . . . .
C29 C 0.47287(14) 0.59865(6) 0.27738(16) 0.0128(4) Uani 1 1 d . . . . .
H29 H 0.418890 0.574603 0.229683 0.015 Uiso 1 1 calc R U . . .
C30 C 0.59269(17) 0.54682(7) 0.12984(18) 0.0248(5) Uani 1 1 d . . . . .
H30A H 0.590537 0.535268 0.053105 0.037 Uiso 1 1 calc R U . . .
H30B H 0.545612 0.524707 0.154451 0.037 Uiso 1 1 calc R U . . .
H30C H 0.670980 0.546006 0.190463 0.037 Uiso 1 1 calc R U . . .
C31 C 0.54721(15) 0.60081(7) 0.11655(16) 0.0155(4) Uani 1 1 d . . . . .
C32 C 0.42539(16) 0.60216(8) 0.02061(17) 0.0238(5) Uani 1 1 d . . . . .
H32A H 0.424744 0.592505 -0.056732 0.036 Uiso 1 1 calc R U . . .
H32B H 0.394846 0.636253 0.015119 0.036 Uiso 1 1 calc R U . . .
H32C H 0.378645 0.578571 0.042073 0.036 Uiso 1 1 calc R U . . .
C33 C 0.55066(14) 0.61806(6) 0.23696(16) 0.0132(4) Uani 1 1 d . . . . .
C34 C 0.61933(18) 0.63399(7) 0.07356(18) 0.0266(5) Uani 1 1 d . . . . .
H34A H 0.611592 0.622521 -0.005323 0.040 Uiso 1 1 calc R U . . .
H34B H 0.698943 0.631774 0.130379 0.040 Uiso 1 1 calc R U . . .
H34C H 0.593697 0.668968 0.068065 0.040 Uiso 1 1 calc R U . . .
C35 C 0.62931(14) 0.65265(6) 0.30956(16) 0.0136(4) Uani 1 1 d . . . . .
H35 H 0.683095 0.666206 0.283415 0.016 Uiso 1 1 calc R U . . .
C36 C 0.63240(14) 0.66829(6) 0.41959(16) 0.0136(4) Uani 1 1 d . . . . .
C37 C 0.72200(15) 0.70667(7) 0.49390(16) 0.0161(4) Uani 1 1 d . . . . .
C38 C 0.71156(16) 0.72038(7) 0.60988(17) 0.0199(4) Uani 1 1 d . . . . .
H38A H 0.637139 0.735515 0.590979 0.030 Uiso 1 1 calc R U . . .
H38B H 0.771093 0.744472 0.655203 0.030 Uiso 1 1 calc R U . . .
H38C H 0.719745 0.689950 0.657834 0.030 Uiso 1 1 calc R U . . .
C39 C 0.84016(15) 0.68457(8) 0.52544(18) 0.0232(5) Uani 1 1 d . . . . .
H39A H 0.851470 0.679426 0.452044 0.035 Uiso 1 1 calc R U . . .
H39B H 0.846840 0.652272 0.566327 0.035 Uiso 1 1 calc R U . . .
H39C H 0.897726 0.707879 0.578125 0.035 Uiso 1 1 calc R U . . .
C40 C 0.71067(17) 0.75531(7) 0.42247(18) 0.0228(4) Uani 1 1 d . . . . .
H40A H 0.720756 0.747750 0.349306 0.034 Uiso 1 1 calc R U . . .
H40B H 0.768681 0.779380 0.471084 0.034 Uiso 1 1 calc R U . . .
H40C H 0.635336 0.769849 0.401401 0.034 Uiso 1 1 calc R U . . .
C41 C 0.55300(14) 0.64802(6) 0.45619(16) 0.0135(4) Uani 1 1 d . . . . .
H41 H 0.553871 0.657899 0.530958 0.016 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C10 1.8641(18) . ?
Si1 C9 1.8660(19) . ?
Si1 C4 1.8726(18) . ?
Si1 C1 1.8735(18) . ?
C1 C2 1.363(2) . ?
C1 Si2 1.8623(18) . ?
Si2 C13 1.862(2) . ?
Si2 C11 1.8636(19) . ?
Si2 C12 1.870(2) . ?
C2 C14 1.487(2) . ?
C2 C3 1.514(2) . ?
C4 C3 1.355(2) . ?
C4 C5 1.499(2) . ?
C3 C28 1.496(2) . ?
C5 C6 1.535(2) . ?
C6 C7 1.527(3) . ?
C7 C8 1.517(3) . ?
C15 C14 1.384(2) . ?
C15 C16 1.392(2) . ?
C14 C23 1.393(2) . ?
C16 C21 1.390(3) . ?
C16 C17 1.531(3) . ?
C17 C20 1.524(3) . ?
C17 C18 1.531(3) . ?
C17 C19 1.531(3) . ?
C21 C22 1.395(2) . ?
C22 C23 1.389(2) . ?
C22 C24 1.526(2) . ?
C24 C27 1.527(3) . ?
C24 C25 1.529(2) . ?
C24 C26 1.538(2) . ?
C28 C29 1.388(2) . ?
C28 C41 1.394(2) . ?
C29 C33 1.393(2) . ?
C30 C31 1.534(3) . ?
C31 C34 1.528(2) . ?
C31 C33 1.530(2) . ?
C31 C32 1.532(3) . ?
C33 C35 1.389(2) . ?
C35 C36 1.398(2) . ?
C36 C41 1.389(2) . ?
C36 C37 1.532(2) . ?
C37 C38 1.528(2) . ?
C37 C39 1.533(2) . ?
C37 C40 1.535(3) . ?

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
C10 Si1 C9 108.13(8) . . ?
C10 Si1 C4 111.20(8) . . ?
C9 Si1 C4 114.23(8) . . ?
C10 Si1 C1 110.83(9) . . ?
C9 Si1 C1 118.15(8) . . ?
C4 Si1 C1 93.75(8) . . ?
C2 C1 Si2 127.01(14) . . ?
C2 C1 Si1 105.43(13) . . ?
Si2 C1 Si1 127.52(10) . . ?
C1 Si2 C13 107.01(9) . . ?
C1 Si2 C11 113.00(8) . . ?
C13 Si2 C11 108.33(10) . . ?
C1 Si2 C12 113.52(9) . . ?
C13 Si2 C12 106.15(10) . . ?
C11 Si2 C12 108.48(10) . . ?
C1 C2 C14 124.28(16) . . ?
C1 C2 C3 117.82(16) . . ?
C14 C2 C3 117.90(15) . . ?
C3 C4 C5 123.97(16) . . ?
C3 C4 Si1 107.04(13) . . ?
C5 C4 Si1 128.84(13) . . ?
C4 C3 C28 125.28(16) . . ?
C4 C3 C2 115.53(15) . . ?
C28 C3 C2 119.13(15) . . ?
C4 C5 C6 113.00(14) . . ?
C7 C6 C5 113.20(15) . . ?
C8 C7 C6 114.59(16) . . ?
C14 C15 C16 121.33(16) . . ?
C15 C14 C23 119.47(16) . . ?
C15 C14 C2 120.11(15) . . ?
C23 C14 C2 120.38(16) . . ?
C21 C16 C15 117.50(16) . . ?
C21 C16 C17 120.52(16) . . ?
C15 C16 C17 121.93(16) . . ?
C20 C17 C18 107.57(17) . . ?
C20 C17 C19 109.24(17) . . ?
C18 C17 C19 108.96(16) . . ?
C20 C17 C16 112.06(16) . . ?
C18 C17 C16 111.29(15) . . ?
C19 C17 C16 107.68(16) . . ?
C16 C21 C22 123.00(17) . . ?
C23 C22 C21 117.48(16) . . ?
C23 C22 C24 122.13(16) . . ?
C21 C22 C24 120.19(16) . . ?
C22 C23 C14 121.18(16) . . ?
C22 C24 C27 111.53(15) . . ?
C22 C24 C25 112.07(15) . . ?
C27 C24 C25 108.62(15) . . ?
C22 C24 C26 107.76(14) . . ?
C27 C24 C26 108.67(15) . . ?
C25 C24 C26 108.08(15) . . ?
C29 C28 C41 118.81(16) . . ?
C29 C28 C3 119.68(16) . . ?
C41 C28 C3 121.44(15) . . ?
C28 C29 C33 121.78(16) . . ?
C34 C31 C33 112.44(15) . . ?
C34 C31 C32 107.68(16) . . ?
C33 C31 C32 110.25(14) . . ?
C34 C31 C30 108.30(15) . . ?
C33 C31 C30 108.69(15) . . ?
C32 C31 C30 109.42(15) . . ?
C35 C33 C29 117.63(16) . . ?
C35 C33 C31 122.66(15) . . ?
C29 C33 C31 119.71(15) . . ?
C33 C35 C36 122.56(16) . . ?
C41 C36 C35 117.83(16) . . ?
C41 C36 C37 123.07(16) . . ?
C35 C36 C37 119.10(15) . . ?
C38 C37 C36 112.15(14) . . ?
C38 C37 C39 108.58(15) . . ?
C36 C37 C39 109.13(15) . . ?
C38 C37 C40 107.87(15) . . ?
C36 C37 C40 110.50(15) . . ?
C39 C37 C40 108.52(15) . . ?
C36 C41 C28 121.38(16) . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_twin5
_database_code_depnum_ccdc_archive 'CCDC 1976857'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H66 Si2 Sn'
_chemical_formula_sum            'C40 H66 Si2 Sn'
_chemical_formula_weight         721.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -1.1587 0.9299 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8487(5)
_cell_length_b                   12.8443(5)
_cell_length_c                   15.9399(7)
_cell_angle_alpha                84.482(2)
_cell_angle_beta                 70.627(2)
_cell_angle_gamma                62.6790(10)
_cell_volume                     2028.67(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4928
_cell_measurement_theta_min      2.209
_cell_measurement_theta_max      20.4905

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   0.538925
_exptl_transmission_factor_max   0.744586
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.383
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.538925
_exptl_absorpt_correction_T_max  0.744586
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9050
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.071
_diffrn_reflns_theta_max         21.132
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9050
_reflns_number_gt                8672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+0.5855P] 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         9050
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0807(3) 0.0609(3) 0.6034(2) 0.0225(6) Uani 1 1 d . . . . .
H1A H 1.093133 0.119421 0.562188 0.034 Uiso 1 1 calc R U . . .
H1B H 1.041775 0.021241 0.581018 0.034 Uiso 1 1 calc R U . . .
H1C H 1.167760 0.003050 0.608234 0.034 Uiso 1 1 calc R U . . .
Sn1 Sn 0.94749(2) 0.14693(2) 0.73278(2) 0.01254(5) Uani 1 1 d . . . . .
Si1 Si 0.62577(7) 0.25527(6) 0.71077(5) 0.01201(15) Uani 1 1 d . . . . .
Si2 Si 1.13490(7) 0.26463(6) 0.78528(5) 0.01265(15) Uani 1 1 d . . . . .
C2 C 0.9423(3) 0.0164(3) 0.8274(2) 0.0248(7) Uani 1 1 d . . . . .
H2A H 0.867003 0.053902 0.882191 0.037 Uiso 1 1 calc R U . . .
H2B H 1.026652 -0.020805 0.841005 0.037 Uiso 1 1 calc R U . . .
H2C H 0.930830 -0.043216 0.802004 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9818(3) 0.2874(2) 0.76223(18) 0.0125(5) Uani 1 1 d . . . . .
C4 C 0.8751(2) 0.3879(2) 0.75640(17) 0.0103(5) Uani 1 1 d . . . . .
C6 C 0.7554(2) 0.2824(2) 0.73153(17) 0.0116(5) Uani 1 1 d . . . . .
C5 C 0.7532(2) 0.3850(2) 0.74648(17) 0.0103(5) Uani 1 1 d . . . . .
C9 C 0.5240(3) 0.3717(3) 0.6501(2) 0.0208(6) Uani 1 1 d . . . . .
H9A H 0.583984 0.383116 0.594706 0.031 Uiso 1 1 calc R U . . .
H9B H 0.470247 0.445336 0.687562 0.031 Uiso 1 1 calc R U . . .
H9C H 0.464318 0.347895 0.636085 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5130(3) 0.2372(3) 0.8195(2) 0.0190(6) Uani 1 1 d . . . . .
H8A H 0.462054 0.200893 0.808284 0.028 Uiso 1 1 calc R U . . .
H8B H 0.450601 0.314309 0.851360 0.028 Uiso 1 1 calc R U . . .
H8C H 0.567399 0.186955 0.855837 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7147(3) 0.1131(2) 0.64224(19) 0.0200(6) Uani 1 1 d . . . . .
H7A H 0.770954 0.121166 0.583598 0.030 Uiso 1 1 calc R U . . .
H7B H 0.648478 0.092265 0.634877 0.030 Uiso 1 1 calc R U . . .
H7C H 0.771231 0.051296 0.672305 0.030 Uiso 1 1 calc R U . . .
C10 C 1.2761(3) 0.2256(3) 0.6775(2) 0.0212(6) Uani 1 1 d . . . . .
H10A H 1.275735 0.167810 0.641758 0.032 Uiso 1 1 calc R U . . .
H10B H 1.361666 0.192093 0.689410 0.032 Uiso 1 1 calc R U . . .
H10C H 1.265083 0.296290 0.644679 0.032 Uiso 1 1 calc R U . . .
C11 C 1.1786(3) 0.1349(3) 0.85471(18) 0.0180(5) Uani 1 1 d . . . . .
H11A H 1.186505 0.067775 0.824412 0.027 Uiso 1 1 calc R U . . .
H11B H 1.107850 0.153944 0.912816 0.027 Uiso 1 1 calc R U . . .
H11C H 1.264213 0.114980 0.863238 0.027 Uiso 1 1 calc R U . . .
C12 C 1.1150(3) 0.3910(3) 0.8471(2) 0.0221(6) Uani 1 1 d . . . . .
H12A H 1.198498 0.370594 0.859053 0.033 Uiso 1 1 calc R U . . .
H12B H 1.041308 0.409317 0.903694 0.033 Uiso 1 1 calc R U . . .
H12C H 1.094761 0.459530 0.811260 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6311(3) 0.4995(2) 0.75432(18) 0.0107(5) Uani 1 1 d . . . . .
C14 C 0.5146(3) 0.5244(2) 0.82746(17) 0.0118(5) Uani 1 1 d . . . . .
H14 H 0.515362 0.469384 0.871856 0.014 Uiso 1 1 calc R U . . .
C15 C 0.3978(3) 0.6289(2) 0.83582(18) 0.0139(5) Uani 1 1 d . . . . .
C16 C 0.2681(3) 0.6589(3) 0.91423(19) 0.0181(6) Uani 1 1 d . . . . .
C17 C 0.2828(3) 0.5637(3) 0.9812(2) 0.0290(7) Uani 1 1 d . . . . .
H17A H 0.307821 0.489469 0.951191 0.043 Uiso 1 1 calc R U . . .
H17B H 0.197315 0.587115 1.029709 0.043 Uiso 1 1 calc R U . . .
H17C H 0.352801 0.553591 1.005588 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1563(3) 0.6741(3) 0.8782(2) 0.0254(7) Uani 1 1 d . . . . .
H18A H 0.137586 0.741369 0.840993 0.038 Uiso 1 1 calc R U . . .
H18B H 0.074747 0.687794 0.928234 0.038 Uiso 1 1 calc R U . . .
H18C H 0.185407 0.602888 0.842508 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2256(3) 0.7741(3) 0.9638(2) 0.0301(7) Uani 1 1 d . . . . .
H19A H 0.295158 0.764659 0.988401 0.045 Uiso 1 1 calc R U . . .
H19B H 0.140725 0.794563 1.012367 0.045 Uiso 1 1 calc R U . . .
H19C H 0.213854 0.836810 0.922351 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4014(3) 0.7075(2) 0.76895(19) 0.0153(5) Uani 1 1 d . . . . .
H20 H 0.322049 0.778343 0.772921 0.018 Uiso 1 1 calc R U . . .
C21 C 0.5170(3) 0.6859(2) 0.69678(18) 0.0133(5) Uani 1 1 d . . . . .
C22 C 0.5173(3) 0.7733(2) 0.62426(19) 0.0164(6) Uani 1 1 d . . . . .
C23 C 0.4652(4) 0.7491(3) 0.5562(2) 0.0338(8) Uani 1 1 d . . . . .
H23A H 0.466361 0.803341 0.508592 0.051 Uiso 1 1 calc R U . . .
H23B H 0.373103 0.760445 0.585631 0.051 Uiso 1 1 calc R U . . .
H23C H 0.522867 0.668063 0.530593 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4264(4) 0.8995(3) 0.6634(2) 0.0360(9) Uani 1 1 d . . . . .
H24A H 0.428217 0.953398 0.615624 0.054 Uiso 1 1 calc R U . . .
H24B H 0.458241 0.915758 0.707590 0.054 Uiso 1 1 calc R U . . .
H24C H 0.334241 0.910497 0.692022 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6575(3) 0.7616(3) 0.5774(2) 0.0311(8) Uani 1 1 d . . . . .
H25A H 0.714221 0.686062 0.542472 0.047 Uiso 1 1 calc R U . . .
H25B H 0.696200 0.765696 0.621830 0.047 Uiso 1 1 calc R U . . .
H25C H 0.652325 0.825618 0.537627 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6310(3) 0.5803(2) 0.69000(17) 0.0123(5) Uani 1 1 d . . . . .
H26 H 0.710159 0.563021 0.640546 0.015 Uiso 1 1 calc R U . . .
C27 C 0.8749(3) 0.5047(2) 0.75455(18) 0.0110(5) Uani 1 1 d . . . . .
C28 C 0.7812(2) 0.5949(2) 0.81950(17) 0.0110(5) Uani 1 1 d . . . . .
H28 H 0.717654 0.581285 0.867915 0.013 Uiso 1 1 calc R U . . .
C29 C 0.7785(3) 0.7045(2) 0.81507(17) 0.0109(5) Uani 1 1 d . . . . .
C30 C 0.6747(3) 0.8032(2) 0.88722(18) 0.0145(5) Uani 1 1 d . . . . .
C31 C 0.5456(3) 0.7915(3) 0.9289(2) 0.0256(7) Uani 1 1 d . . . . .
H31A H 0.511823 0.786215 0.881885 0.038 Uiso 1 1 calc R U . . .
H31B H 0.478067 0.860416 0.969659 0.038 Uiso 1 1 calc R U . . .
H31C H 0.563724 0.720480 0.962050 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6356(4) 0.9235(3) 0.8486(2) 0.0354(9) Uani 1 1 d . . . . .
H32A H 0.715183 0.936732 0.824078 0.053 Uiso 1 1 calc R U . . .
H32B H 0.567657 0.984549 0.895680 0.053 Uiso 1 1 calc R U . . .
H32C H 0.598976 0.926320 0.801095 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7357(3) 0.7982(4) 0.9583(2) 0.0401(9) Uani 1 1 d . . . . .
H33A H 0.818883 0.805422 0.931083 0.060 Uiso 1 1 calc R U . . .
H33B H 0.755689 0.723093 0.986117 0.060 Uiso 1 1 calc R U . . .
H33C H 0.672065 0.862808 1.003727 0.060 Uiso 1 1 calc R U . . .
C34 C 0.8755(3) 0.7205(2) 0.74409(18) 0.0132(5) Uani 1 1 d . . . . .
H34 H 0.876580 0.794304 0.741299 0.016 Uiso 1 1 calc R U . . .
C35 C 0.9704(3) 0.6333(2) 0.67754(18) 0.0121(5) Uani 1 1 d . . . . .
C36 C 1.0749(3) 0.6520(2) 0.59894(18) 0.0159(5) Uani 1 1 d . . . . .
C37 C 1.0602(3) 0.6290(3) 0.51130(19) 0.0249(6) Uani 1 1 d . . . . .
H37A H 1.128051 0.639462 0.460887 0.037 Uiso 1 1 calc R U . . .
H37B H 0.970349 0.684367 0.509554 0.037 Uiso 1 1 calc R U . . .
H37C H 1.072749 0.548456 0.507518 0.037 Uiso 1 1 calc R U . . .
C38 C 1.0608(3) 0.7756(3) 0.6020(2) 0.0240(6) Uani 1 1 d . . . . .
H38A H 1.131308 0.782338 0.551537 0.036 Uiso 1 1 calc R U . . .
H38B H 1.069490 0.791342 0.657914 0.036 Uiso 1 1 calc R U . . .
H38C H 0.972522 0.832572 0.598581 0.036 Uiso 1 1 calc R U . . .
C39 C 1.2162(3) 0.5655(3) 0.6012(2) 0.0262(7) Uani 1 1 d . . . . .
H39A H 1.227582 0.485005 0.600392 0.039 Uiso 1 1 calc R U . . .
H39B H 1.227539 0.582729 0.655587 0.039 Uiso 1 1 calc R U . . .
H39C H 1.283708 0.573555 0.548972 0.039 Uiso 1 1 calc R U . . .
C40 C 0.9681(3) 0.5247(2) 0.68420(17) 0.0113(5) Uani 1 1 d . . . . .
H40 H 1.031839 0.463349 0.639558 0.014 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 Sn1 2.154(3) . ?
Sn1 C6 2.144(2) . ?
Sn1 C3 2.146(3) . ?
Sn1 C2 2.153(3) . ?
Si1 C6 1.855(3) . ?
Si1 C9 1.861(3) . ?
Si1 C7 1.869(3) . ?
Si1 C8 1.875(3) . ?
Si2 C3 1.856(3) . ?
Si2 C12 1.861(3) . ?
Si2 C10 1.869(3) . ?
Si2 C11 1.872(3) . ?
C3 C4 1.353(4) . ?
C4 C27 1.496(4) . ?
C4 C5 1.523(3) . ?
C6 C5 1.348(4) . ?
C5 C13 1.495(3) . ?
C13 C26 1.386(4) . ?
C13 C14 1.402(4) . ?
C14 C15 1.394(4) . ?
C15 C20 1.400(4) . ?
C15 C16 1.532(4) . ?
C16 C17 1.530(4) . ?
C16 C19 1.531(4) . ?
C16 C18 1.539(4) . ?
C20 C21 1.394(4) . ?
C21 C26 1.388(4) . ?
C21 C22 1.532(4) . ?
C22 C25 1.520(4) . ?
C22 C24 1.524(4) . ?
C22 C23 1.530(4) . ?
C27 C40 1.388(4) . ?
C27 C28 1.391(4) . ?
C28 C29 1.389(4) . ?
C29 C34 1.398(4) . ?
C29 C30 1.534(4) . ?
C30 C33 1.516(4) . ?
C30 C31 1.524(4) . ?
C30 C32 1.527(4) . ?
C34 C35 1.387(4) . ?
C35 C40 1.401(4) . ?
C35 C36 1.531(4) . ?
C36 C38 1.522(4) . ?
C36 C37 1.535(4) . ?
C36 C39 1.538(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Sn1 C3 85.48(9) . . ?
C6 Sn1 C2 115.50(11) . . ?
C3 Sn1 C2 120.23(11) . . ?
C6 Sn1 C1 113.69(11) . . ?
C3 Sn1 C1 111.02(11) . . ?
C2 Sn1 C1 109.32(13) . . ?
C6 Si1 C9 113.90(12) . . ?
C6 Si1 C7 107.36(12) . . ?
C9 Si1 C7 108.42(13) . . ?
C6 Si1 C8 109.29(13) . . ?
C9 Si1 C8 110.03(14) . . ?
C7 Si1 C8 107.61(13) . . ?
C3 Si2 C12 114.58(12) . . ?
C3 Si2 C10 108.64(13) . . ?
C12 Si2 C10 110.83(15) . . ?
C3 Si2 C11 106.98(12) . . ?
C12 Si2 C11 107.93(14) . . ?
C10 Si2 C11 107.59(13) . . ?
C4 C3 Si2 130.2(2) . . ?
C4 C3 Sn1 105.98(17) . . ?
Si2 C3 Sn1 123.74(13) . . ?
C3 C4 C27 121.8(2) . . ?
C3 C4 C5 120.6(2) . . ?
C27 C4 C5 117.5(2) . . ?
C5 C6 Si1 129.48(19) . . ?
C5 C6 Sn1 106.24(17) . . ?
Si1 C6 Sn1 124.26(13) . . ?
C6 C5 C13 121.3(2) . . ?
C6 C5 C4 121.0(2) . . ?
C13 C5 C4 117.7(2) . . ?
C26 C13 C14 119.8(2) . . ?
C26 C13 C5 121.1(2) . . ?
C14 C13 C5 119.1(2) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C15 C20 117.6(2) . . ?
C14 C15 C16 122.4(2) . . ?
C20 C15 C16 120.0(2) . . ?
C17 C16 C19 108.1(3) . . ?
C17 C16 C15 112.8(2) . . ?
C19 C16 C15 109.8(2) . . ?
C17 C16 C18 108.3(3) . . ?
C19 C16 C18 108.8(2) . . ?
C15 C16 C18 109.0(2) . . ?
C21 C20 C15 122.6(2) . . ?
C26 C21 C20 118.2(2) . . ?
C26 C21 C22 120.5(2) . . ?
C20 C21 C22 121.2(2) . . ?
C25 C22 C24 107.6(3) . . ?
C25 C22 C23 109.3(3) . . ?
C24 C22 C23 108.7(3) . . ?
C25 C22 C21 111.5(2) . . ?
C24 C22 C21 111.2(2) . . ?
C23 C22 C21 108.4(2) . . ?
C13 C26 C21 121.0(2) . . ?
C40 C27 C28 119.1(2) . . ?
C40 C27 C4 118.9(2) . . ?
C28 C27 C4 121.9(2) . . ?
C29 C28 C27 121.4(2) . . ?
C28 C29 C34 117.7(2) . . ?
C28 C29 C30 120.9(2) . . ?
C34 C29 C30 121.4(2) . . ?
C33 C30 C31 109.8(3) . . ?
C33 C30 C32 109.1(3) . . ?
C31 C30 C32 106.7(2) . . ?
C33 C30 C29 108.4(2) . . ?
C31 C30 C29 111.6(2) . . ?
C32 C30 C29 111.2(2) . . ?
C35 C34 C29 122.8(2) . . ?
C34 C35 C40 117.4(2) . . ?
C34 C35 C36 122.7(2) . . ?
C40 C35 C36 120.0(2) . . ?
C38 C36 C35 112.6(2) . . ?
C38 C36 C37 108.8(2) . . ?
C35 C36 C37 109.3(2) . . ?
C38 C36 C39 107.7(2) . . ?
C35 C36 C39 109.0(2) . . ?
C37 C36 C39 109.3(2) . . ?
C27 C40 C35 121.5(2) . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.094

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

data_sad_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1976861'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H60 B Cl Si2'
_chemical_formula_sum            'C38 H60 B Cl Si2'
_chemical_formula_weight         619.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
B B 0.0004 0.0004 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0522 0.0431 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 '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                   11.7378(4)
_cell_length_b                   12.4676(4)
_cell_length_c                   26.4693(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.1270(10)
_cell_angle_gamma                90
_cell_volume                     3824.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.2505
_cell_measurement_theta_max      21.3975

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.147
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92892
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.230
_diffrn_reflns_theta_max         21.727
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9164
_reflns_number_gt                7486
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0402P)²+2.6489P] 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         9164
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.34733(4) 0.99562(3) 0.55529(2) 0.02693(11) Uani 1 1 d . . . . .
C1 C 0.25804(13) 0.78888(12) 0.58367(6) 0.0145(3) Uani 1 1 d . . . . .
Si1 Si 0.10030(4) 0.81141(3) 0.56259(2) 0.01586(10) Uani 1 1 d . . . . .
B1 B 0.36196(15) 0.86120(13) 0.57484(6) 0.0153(3) Uani 1 1 d . . . . .
Si2 Si 0.63162(4) 0.84358(4) 0.59223(2) 0.01812(10) Uani 1 1 d . . . . .
C2 C 0.31169(12) 0.70244(11) 0.60762(5) 0.0130(3) Uani 1 1 d . . . . .
C4 C 0.47863(13) 0.79995(12) 0.59121(6) 0.0148(3) Uani 1 1 d . . . . .
C3 C 0.44326(12) 0.70635(12) 0.60941(5) 0.0131(3) Uani 1 1 d . . . . .
C5 C 0.08248(14) 0.86945(14) 0.49666(6) 0.0224(3) Uani 1 1 d . . . . .
H5A H 0.109328 0.817597 0.473324 0.034 Uiso 1 1 calc R U . . .
H5B H 0.127915 0.935487 0.497119 0.034 Uiso 1 1 calc R U . . .
H5C H 0.000860 0.885673 0.484976 0.034 Uiso 1 1 calc R U . . .
C6 C 0.04271(15) 0.90875(15) 0.60570(7) 0.0260(4) Uani 1 1 d . . . . .
H6A H 0.087439 0.975375 0.607245 0.039 Uiso 1 1 calc R U . . .
H6B H 0.048844 0.877972 0.640096 0.039 Uiso 1 1 calc R U . . .
H6C H -0.038404 0.924071 0.592430 0.039 Uiso 1 1 calc R U . . .
C7 C 0.01625(15) 0.68399(14) 0.55988(7) 0.0262(4) Uani 1 1 d . . . . .
H7A H -0.063117 0.697195 0.543128 0.039 Uiso 1 1 calc R U . . .
H7B H 0.015595 0.657544 0.594697 0.039 Uiso 1 1 calc R U . . .
H7C H 0.052099 0.630293 0.540386 0.039 Uiso 1 1 calc R U . . .
C8 C 0.68683(16) 0.79076(14) 0.53493(7) 0.0289(4) Uani 1 1 d . . . . .
H8A H 0.628491 0.801451 0.504502 0.043 Uiso 1 1 calc R U . . .
H8B H 0.703452 0.714031 0.539485 0.043 Uiso 1 1 calc R U . . .
H8C H 0.757609 0.829010 0.530642 0.043 Uiso 1 1 calc R U . . .
C9 C 0.64170(16) 0.99278(14) 0.59076(7) 0.0280(4) Uani 1 1 d . . . . .
H9A H 0.600651 1.019480 0.558042 0.042 Uiso 1 1 calc R U . . .
H9B H 0.722954 1.014184 0.594605 0.042 Uiso 1 1 calc R U . . .
H9C H 0.606786 1.023099 0.618850 0.042 Uiso 1 1 calc R U . . .
C10 C 0.72523(16) 0.79627(17) 0.65169(8) 0.0354(5) Uani 1 1 d . . . . .
H10A H 0.724285 0.717715 0.652811 0.053 Uiso 1 1 calc R U . . .
H10B H 0.696128 0.824970 0.681672 0.053 Uiso 1 1 calc R U . . .
H10C H 0.804417 0.821299 0.651813 0.053 Uiso 1 1 calc R U . . .
C11 C 0.25820(12) 0.61363(12) 0.63232(5) 0.0131(3) Uani 1 1 d . . . . .
C12 C 0.19712(12) 0.63606(12) 0.67217(6) 0.0145(3) Uani 1 1 d . . . . .
H12 H 0.189135 0.708367 0.682372 0.017 Uiso 1 1 calc R U . . .
C13 C 0.14767(12) 0.55443(12) 0.69724(6) 0.0152(3) Uani 1 1 d . . . . .
C15 C -0.01974(18) 0.65744(18) 0.71948(8) 0.0386(5) Uani 1 1 d . . . . .
H15A H 0.010695 0.722323 0.705516 0.058 Uiso 1 1 calc R U . . .
H15B H -0.062450 0.677212 0.747043 0.058 Uiso 1 1 calc R U . . .
H15C H -0.071521 0.620397 0.692335 0.058 Uiso 1 1 calc R U . . .
C14 C 0.08031(14) 0.58310(13) 0.74063(6) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.02902(17) 0.48493(16) 0.76262(7) 0.0322(4) Uani 1 1 d . . . . .
H16A H -0.025087 0.449670 0.735707 0.048 Uiso 1 1 calc R U . . .
H16B H -0.011906 0.506941 0.790434 0.048 Uiso 1 1 calc R U . . .
H16C H 0.090974 0.434893 0.775882 0.048 Uiso 1 1 calc R U . . .
C17 C 0.16048(19) 0.6388(2) 0.78364(8) 0.0426(5) Uani 1 1 d . . . . .
H17A H 0.224355 0.590690 0.796799 0.064 Uiso 1 1 calc R U . . .
H17B H 0.117424 0.657118 0.811288 0.064 Uiso 1 1 calc R U . . .
H17C H 0.191212 0.704421 0.770486 0.064 Uiso 1 1 calc R U . . .
C18 C 0.16073(13) 0.44954(12) 0.68135(6) 0.0167(3) Uani 1 1 d . . . . .
H18 H 0.127285 0.393074 0.698130 0.020 Uiso 1 1 calc R U . . .
C19 C 0.22125(13) 0.42419(12) 0.64159(6) 0.0155(3) Uani 1 1 d . . . . .
C20 C 0.23292(14) 0.30924(12) 0.62245(6) 0.0193(3) Uani 1 1 d . . . . .
C21 C 0.16179(15) 0.29995(15) 0.56898(7) 0.0279(4) Uani 1 1 d . . . . .
H21A H 0.190966 0.350992 0.545936 0.042 Uiso 1 1 calc R U . . .
H21B H 0.080757 0.316035 0.570679 0.042 Uiso 1 1 calc R U . . .
H21C H 0.168048 0.226884 0.556049 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1892(2) 0.22621(15) 0.65718(8) 0.0399(5) Uani 1 1 d . . . . .
H22A H 0.106778 0.237762 0.657556 0.060 Uiso 1 1 calc R U . . .
H22B H 0.231757 0.233524 0.691981 0.060 Uiso 1 1 calc R U . . .
H22C H 0.201069 0.154042 0.644289 0.060 Uiso 1 1 calc R U . . .
C23 C 0.35927(15) 0.28446(14) 0.61904(7) 0.0268(4) Uani 1 1 d . . . . .
H23A H 0.365885 0.210255 0.607641 0.040 Uiso 1 1 calc R U . . .
H23B H 0.406348 0.293912 0.652783 0.040 Uiso 1 1 calc R U . . .
H23C H 0.386429 0.333357 0.594512 0.040 Uiso 1 1 calc R U . . .
C24 C 0.27045(13) 0.50771(12) 0.61762(6) 0.0142(3) Uani 1 1 d . . . . .
H24 H 0.313020 0.492142 0.590832 0.017 Uiso 1 1 calc R U . . .
C25 C 0.51471(12) 0.61316(12) 0.62943(6) 0.0135(3) Uani 1 1 d . . . . .
C26 C 0.51783(12) 0.57919(12) 0.67980(6) 0.0139(3) Uani 1 1 d . . . . .
H26 H 0.473844 0.616398 0.701401 0.017 Uiso 1 1 calc R U . . .
C27 C 0.58441(12) 0.49159(12) 0.69885(6) 0.0141(3) Uani 1 1 d . . . . .
C28 C 0.59102(13) 0.45387(12) 0.75426(6) 0.0172(3) Uani 1 1 d . . . . .
C29 C 0.52491(17) 0.52711(16) 0.78577(6) 0.0288(4) Uani 1 1 d . . . . .
H29A H 0.556253 0.599985 0.785918 0.043 Uiso 1 1 calc R U . . .
H29B H 0.532973 0.500246 0.820948 0.043 Uiso 1 1 calc R U . . .
H29C H 0.443114 0.528057 0.770628 0.043 Uiso 1 1 calc R U . . .
C30 C 0.54077(17) 0.34048(15) 0.75524(7) 0.0298(4) Uani 1 1 d . . . . .
H30A H 0.458803 0.341813 0.740399 0.045 Uiso 1 1 calc R U . . .
H30B H 0.549238 0.315072 0.790680 0.045 Uiso 1 1 calc R U . . .
H30C H 0.582156 0.292100 0.735284 0.045 Uiso 1 1 calc R U . . .
C31 C 0.71746(15) 0.45103(15) 0.78021(7) 0.0266(4) Uani 1 1 d . . . . .
H31A H 0.760590 0.400630 0.762017 0.040 Uiso 1 1 calc R U . . .
H31B H 0.721502 0.427819 0.815823 0.040 Uiso 1 1 calc R U . . .
H31C H 0.751082 0.522834 0.779371 0.040 Uiso 1 1 calc R U . . .
C32 C 0.64529(13) 0.43723(12) 0.66555(6) 0.0164(3) Uani 1 1 d . . . . .
H32 H 0.690495 0.376823 0.678050 0.020 Uiso 1 1 calc R U . . .
C33 C 0.64258(13) 0.46779(12) 0.61467(6) 0.0156(3) Uani 1 1 d . . . . .
C34 C 0.70939(14) 0.40215(13) 0.57994(6) 0.0203(3) Uani 1 1 d . . . . .
C35 C 0.66255(19) 0.28761(16) 0.57575(9) 0.0411(5) Uani 1 1 d . . . . .
H35A H 0.580974 0.288737 0.560271 0.062 Uiso 1 1 calc R U . . .
H35B H 0.670297 0.255652 0.609949 0.062 Uiso 1 1 calc R U . . .
H35C H 0.706337 0.244965 0.554337 0.062 Uiso 1 1 calc R U . . .
C36 C 0.83739(16) 0.39948(19) 0.60347(8) 0.0383(5) Uani 1 1 d . . . . .
H36A H 0.880466 0.358180 0.581271 0.057 Uiso 1 1 calc R U . . .
H36B H 0.846035 0.365682 0.637293 0.057 Uiso 1 1 calc R U . . .
H36C H 0.867517 0.472877 0.606904 0.057 Uiso 1 1 calc R U . . .
C37 C 0.7000(2) 0.44895(17) 0.52623(7) 0.0399(5) Uani 1 1 d . . . . .
H37A H 0.742908 0.403688 0.505534 0.060 Uiso 1 1 calc R U . . .
H37B H 0.732251 0.521592 0.528225 0.060 Uiso 1 1 calc R U . . .
H37C H 0.618657 0.451649 0.510415 0.060 Uiso 1 1 calc R U . . .
C38 C 0.57700(13) 0.55728(12) 0.59719(6) 0.0149(3) Uani 1 1 d . . . . .
H38 H 0.574647 0.580585 0.562869 0.018 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
Cl1 B1 1.7543(17) . ?
C1 C2 1.354(2) . ?
C1 B1 1.564(2) . ?
C1 Si1 1.8683(15) . ?
Si1 C6 1.8646(17) . ?
Si1 C7 1.8654(18) . ?
Si1 C5 1.8701(16) . ?
B1 C4 1.568(2) . ?
Si2 C8 1.8616(18) . ?
Si2 C9 1.8648(18) . ?
Si2 C10 1.8665(19) . ?
Si2 C4 1.8725(16) . ?
C2 C11 1.476(2) . ?
C2 C3 1.538(2) . ?
C4 C3 1.353(2) . ?
C3 C25 1.481(2) . ?
C11 C24 1.391(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.391(2) . ?
C13 C18 1.390(2) . ?
C13 C14 1.536(2) . ?
C15 C14 1.531(2) . ?
C14 C16 1.520(2) . ?
C14 C17 1.525(3) . ?
C18 C19 1.396(2) . ?
C19 C24 1.392(2) . ?
C19 C20 1.533(2) . ?
C20 C22 1.526(2) . ?
C20 C21 1.529(2) . ?
C20 C23 1.531(2) . ?
C25 C26 1.394(2) . ?
C25 C38 1.395(2) . ?
C26 C27 1.390(2) . ?
C27 C32 1.395(2) . ?
C27 C28 1.530(2) . ?
C28 C29 1.529(2) . ?
C28 C30 1.534(2) . ?
C28 C31 1.534(2) . ?
C32 C33 1.395(2) . ?
C33 C38 1.392(2) . ?
C33 C34 1.536(2) . ?
C34 C37 1.524(2) . ?
C34 C35 1.528(2) . ?
C34 C36 1.533(2) . ?

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
C2 C1 B1 102.30(13) . . ?
C2 C1 Si1 128.67(12) . . ?
B1 C1 Si1 128.91(11) . . ?
C6 Si1 C7 109.69(9) . . ?
C6 Si1 C1 110.69(7) . . ?
C7 Si1 C1 112.12(7) . . ?
C6 Si1 C5 108.76(8) . . ?
C7 Si1 C5 108.27(8) . . ?
C1 Si1 C5 107.20(7) . . ?
C1 B1 C4 110.22(13) . . ?
C1 B1 Cl1 123.55(12) . . ?
C4 B1 Cl1 125.96(12) . . ?
C8 Si2 C9 107.72(8) . . ?
C8 Si2 C10 109.93(10) . . ?
C9 Si2 C10 107.58(9) . . ?
C8 Si2 C4 110.03(8) . . ?
C9 Si2 C4 110.69(8) . . ?
C10 Si2 C4 110.81(8) . . ?
C1 C2 C11 127.28(13) . . ?
C1 C2 C3 112.29(13) . . ?
C11 C2 C3 120.38(12) . . ?
C3 C4 B1 102.40(13) . . ?
C3 C4 Si2 126.39(11) . . ?
B1 C4 Si2 131.01(11) . . ?
C4 C3 C25 128.02(13) . . ?
C4 C3 C2 112.32(13) . . ?
C25 C3 C2 119.66(12) . . ?
C24 C11 C12 119.37(13) . . ?
C24 C11 C2 121.22(13) . . ?
C12 C11 C2 119.38(13) . . ?
C13 C12 C11 121.18(14) . . ?
C18 C13 C12 118.01(14) . . ?
C18 C13 C14 122.67(14) . . ?
C12 C13 C14 119.32(14) . . ?
C16 C14 C17 108.42(15) . . ?
C16 C14 C15 107.47(15) . . ?
C17 C14 C15 110.13(17) . . ?
C16 C14 C13 112.40(14) . . ?
C17 C14 C13 109.53(14) . . ?
C15 C14 C13 108.87(13) . . ?
C13 C18 C19 122.35(14) . . ?
C24 C19 C18 118.15(14) . . ?
C24 C19 C20 118.91(13) . . ?
C18 C19 C20 122.92(14) . . ?
C22 C20 C21 108.65(15) . . ?
C22 C20 C23 108.65(15) . . ?
C21 C20 C23 108.77(14) . . ?
C22 C20 C19 112.25(13) . . ?
C21 C20 C19 108.20(13) . . ?
C23 C20 C19 110.25(13) . . ?
C11 C24 C19 120.94(14) . . ?
C26 C25 C38 119.78(13) . . ?
C26 C25 C3 120.54(13) . . ?
C38 C25 C3 119.66(13) . . ?
C27 C26 C25 120.91(13) . . ?
C26 C27 C32 117.84(13) . . ?
C26 C27 C28 121.96(13) . . ?
C32 C27 C28 120.20(13) . . ?
C29 C28 C27 112.72(13) . . ?
C29 C28 C30 108.15(14) . . ?
C27 C28 C30 109.78(13) . . ?
C29 C28 C31 107.96(14) . . ?
C27 C28 C31 109.55(13) . . ?
C30 C28 C31 108.58(14) . . ?
C33 C32 C27 122.79(14) . . ?
C38 C33 C32 117.81(14) . . ?
C38 C33 C34 122.40(14) . . ?
C32 C33 C34 119.78(13) . . ?
C37 C34 C35 108.54(16) . . ?
C37 C34 C36 107.99(16) . . ?
C35 C34 C36 109.11(16) . . ?
C37 C34 C33 112.70(14) . . ?
C35 C34 C33 109.24(13) . . ?
C36 C34 C33 109.20(14) . . ?
C33 C38 C25 120.84(14) . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_sad_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1976860'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H71 B Si2, 0.5(C6 H14)'
_chemical_formula_sum            'C50 H78 B Si2'
_chemical_formula_weight         746.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.7584(9)
_cell_length_b                   14.0442(9)
_cell_length_c                   14.1442(9)
_cell_angle_alpha                67.3410(10)
_cell_angle_beta                 73.0980(10)
_cell_angle_gamma                87.9940(10)
_cell_volume                     2403.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4374
_cell_measurement_theta_min      2.5725
_cell_measurement_theta_max      25.6725

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_F_000             822
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19910
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.553
_diffrn_reflns_theta_max         25.739
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9124
_reflns_number_gt                6408
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0640P)²+1.0111P] 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         9124
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.31494(5) 0.16584(5) 0.32784(5) 0.01937(16) Uani 1 1 d . . . . .
C1 C 0.44482(16) 0.21337(16) 0.31632(17) 0.0174(5) Uani 1 1 d . . . . .
B1 B 0.4779(2) 0.23396(19) 0.4063(2) 0.0185(5) Uani 1 1 d . . . . .
Si2 Si 0.68094(5) 0.30810(5) 0.42145(5) 0.02205(16) Uani 1 1 d . . . . .
C2 C 0.53307(16) 0.22753(16) 0.23588(17) 0.0155(5) Uani 1 1 d . . . . .
C3 C 0.73055(16) 0.26329(17) 0.19179(17) 0.0165(5) Uani 1 1 d . . . . .
C5 C 0.40319(16) 0.23028(17) 0.51475(17) 0.0179(5) Uani 1 1 d . . . . .
C4 C 0.59834(16) 0.25896(16) 0.36261(17) 0.0176(5) Uani 1 1 d . . . . .
C7 C 0.45513(18) 0.05289(18) 0.61221(18) 0.0248(5) Uani 1 1 d . . . . .
H7A H 0.414705 -0.000136 0.607272 0.037 Uiso 1 1 calc R U . . .
H7B H 0.473340 0.023890 0.679215 0.037 Uiso 1 1 calc R U . . .
H7C H 0.517389 0.075655 0.550987 0.037 Uiso 1 1 calc R U . . .
C6 C 0.39335(17) 0.14429(18) 0.61091(18) 0.0204(5) Uani 1 1 d . . . . .
C8 C 0.32185(18) 0.14058(19) 0.70537(18) 0.0247(5) Uani 1 1 d . . . . .
H8 H 0.315542 0.081952 0.770146 0.030 Uiso 1 1 calc R U . . .
C9 C 0.25952(18) 0.22020(19) 0.70753(18) 0.0253(5) Uani 1 1 d . . . . .
C10 C 0.1816(2) 0.2139(2) 0.8105(2) 0.0379(7) Uani 1 1 d . . . . .
H10A H 0.183420 0.280783 0.816943 0.057 Uiso 1 1 calc R U . . .
H10B H 0.197229 0.160086 0.871761 0.057 Uiso 1 1 calc R U . . .
H10C H 0.113480 0.196689 0.809714 0.057 Uiso 1 1 calc R U . . .
C11 C 0.27057(18) 0.30589(19) 0.61204(19) 0.0247(5) Uani 1 1 d . . . . .
H11 H 0.229506 0.361623 0.612426 0.030 Uiso 1 1 calc R U . . .
C12 C 0.34067(17) 0.31176(18) 0.51567(18) 0.0219(5) Uani 1 1 d . . . . .
C13 C 0.3530(2) 0.40595(18) 0.41416(19) 0.0290(6) Uani 1 1 d . . . . .
H13A H 0.369666 0.385382 0.352861 0.043 Uiso 1 1 calc R U . . .
H13B H 0.408105 0.454245 0.404722 0.043 Uiso 1 1 calc R U . . .
H13C H 0.289228 0.439736 0.418584 0.043 Uiso 1 1 calc R U . . .
C14 C 0.24896(19) 0.0817(2) 0.47056(19) 0.0301(6) Uani 1 1 d . . . . .
H14A H 0.183029 0.052291 0.475991 0.045 Uiso 1 1 calc R U . . .
H14B H 0.238033 0.122955 0.514440 0.045 Uiso 1 1 calc R U . . .
H14C H 0.291081 0.025532 0.496375 0.045 Uiso 1 1 calc R U . . .
C15 C 0.23501(19) 0.2763(2) 0.2865(2) 0.0309(6) Uani 1 1 d . . . . .
H15A H 0.271765 0.326918 0.214844 0.046 Uiso 1 1 calc R U . . .
H15B H 0.220854 0.309439 0.338067 0.046 Uiso 1 1 calc R U . . .
H15C H 0.170606 0.250165 0.284907 0.046 Uiso 1 1 calc R U . . .
C16 C 0.31947(18) 0.08634(19) 0.24728(19) 0.0255(5) Uani 1 1 d . . . . .
H16A H 0.336519 0.131853 0.170963 0.038 Uiso 1 1 calc R U . . .
H16B H 0.252794 0.048253 0.270240 0.038 Uiso 1 1 calc R U . . .
H16C H 0.371470 0.037178 0.258332 0.038 Uiso 1 1 calc R U . . .
C17 C 0.7301(2) 0.2005(2) 0.5181(2) 0.0447(7) Uani 1 1 d . . . . .
H17A H 0.775286 0.162918 0.479810 0.067 Uiso 1 1 calc R U . . .
H17B H 0.672772 0.153045 0.573956 0.067 Uiso 1 1 calc R U . . .
H17C H 0.768217 0.229213 0.551311 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7899(2) 0.3997(2) 0.3160(2) 0.0369(7) Uani 1 1 d . . . . .
H18A H 0.838810 0.361553 0.281628 0.055 Uiso 1 1 calc R U . . .
H18B H 0.823681 0.432870 0.349028 0.055 Uiso 1 1 calc R U . . .
H18C H 0.764545 0.452747 0.261890 0.055 Uiso 1 1 calc R U . . .
C19 C 0.6029(2) 0.3828(2) 0.4963(2) 0.0424(7) Uani 1 1 d . . . . .
H19A H 0.579748 0.442564 0.446387 0.064 Uiso 1 1 calc R U . . .
H19B H 0.644486 0.406963 0.529814 0.064 Uiso 1 1 calc R U . . .
H19C H 0.543709 0.338160 0.552055 0.064 Uiso 1 1 calc R U . . .
C20 C 0.54511(16) 0.22458(16) 0.12908(17) 0.0158(5) Uani 1 1 d . . . . .
C21 C 0.48960(16) 0.28759(16) 0.06466(17) 0.0164(5) Uani 1 1 d . . . . .
H21 H 0.443693 0.330423 0.090478 0.020 Uiso 1 1 calc R U . . .
C22 C 0.49982(16) 0.28932(16) -0.03709(17) 0.0180(5) Uani 1 1 d . . . . .
C23 C 0.43740(18) 0.36066(17) -0.10598(17) 0.0216(5) Uani 1 1 d . . . . .
C24 C 0.4652(2) 0.47320(18) -0.1265(2) 0.0300(6) Uani 1 1 d . . . . .
H24A H 0.538692 0.490327 -0.161461 0.045 Uiso 1 1 calc R U . . .
H24B H 0.446436 0.481627 -0.057983 0.045 Uiso 1 1 calc R U . . .
H24C H 0.428096 0.519538 -0.173129 0.045 Uiso 1 1 calc R U . . .
C25 C 0.32331(18) 0.3325(2) -0.0454(2) 0.0314(6) Uani 1 1 d . . . . .
H25A H 0.283495 0.379226 -0.088296 0.047 Uiso 1 1 calc R U . . .
H25B H 0.308594 0.339481 0.023642 0.047 Uiso 1 1 calc R U . . .
H25C H 0.304991 0.260902 -0.032735 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4562(2) 0.3501(2) -0.21328(19) 0.0305(6) Uani 1 1 d . . . . .
H26A H 0.414621 0.396446 -0.254005 0.046 Uiso 1 1 calc R U . . .
H26B H 0.437666 0.278366 -0.200173 0.046 Uiso 1 1 calc R U . . .
H26C H 0.528510 0.368612 -0.254486 0.046 Uiso 1 1 calc R U . . .
C27 C 0.56857(17) 0.22624(17) -0.07289(17) 0.0190(5) Uani 1 1 d . . . . .
H27 H 0.575865 0.226148 -0.141740 0.023 Uiso 1 1 calc R U . . .
C28 C 0.62720(16) 0.16311(16) -0.01148(17) 0.0179(5) Uani 1 1 d . . . . .
C29 C 0.70290(17) 0.09438(17) -0.05350(18) 0.0213(5) Uani 1 1 d . . . . .
C30 C 0.65125(18) -0.01582(18) -0.00618(19) 0.0262(6) Uani 1 1 d . . . . .
H30A H 0.591183 -0.014955 -0.030353 0.039 Uiso 1 1 calc R U . . .
H30B H 0.630256 -0.042066 0.072429 0.039 Uiso 1 1 calc R U . . .
H30C H 0.699285 -0.060887 -0.030356 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7354(2) 0.1340(2) -0.17634(19) 0.0341(6) Uani 1 1 d . . . . .
H31A H 0.763142 0.206539 -0.207494 0.051 Uiso 1 1 calc R U . . .
H31B H 0.676143 0.128787 -0.199794 0.051 Uiso 1 1 calc R U . . .
H31C H 0.787678 0.092145 -0.200269 0.051 Uiso 1 1 calc R U . . .
C32 C 0.79973(18) 0.0925(2) -0.0199(2) 0.0302(6) Uani 1 1 d . . . . .
H32A H 0.848216 0.051051 -0.049725 0.045 Uiso 1 1 calc R U . . .
H32B H 0.782005 0.061816 0.058695 0.045 Uiso 1 1 calc R U . . .
H32C H 0.830763 0.163361 -0.047055 0.045 Uiso 1 1 calc R U . . .
C33 C 0.61409(16) 0.16304(17) 0.08997(17) 0.0183(5) Uani 1 1 d . . . . .
H33 H 0.652685 0.120411 0.133444 0.022 Uiso 1 1 calc R U . . .
C34 C 0.62578(16) 0.25145(16) 0.26548(17) 0.0154(5) Uani 1 1 d . . . . .
C35 C 0.75747(16) 0.33747(16) 0.08676(17) 0.0174(5) Uani 1 1 d . . . . .
H35 H 0.708560 0.382386 0.062962 0.021 Uiso 1 1 calc R U . . .
C36 C 0.85485(16) 0.34695(16) 0.01600(17) 0.0177(5) Uani 1 1 d . . . . .
C37 C 0.88183(17) 0.42944(17) -0.09999(17) 0.0210(5) Uani 1 1 d . . . . .
C38 C 0.9040(2) 0.53504(18) -0.0995(2) 0.0336(6) Uani 1 1 d . . . . .
H38A H 0.919706 0.587974 -0.172754 0.050 Uiso 1 1 calc R U . . .
H38B H 0.962410 0.532946 -0.072512 0.050 Uiso 1 1 calc R U . . .
H38C H 0.844122 0.551958 -0.052933 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7941(2) 0.4335(2) -0.14665(19) 0.0328(6) Uani 1 1 d . . . . .
H39A H 0.813765 0.483844 -0.221312 0.049 Uiso 1 1 calc R U . . .
H39B H 0.733836 0.454328 -0.104428 0.049 Uiso 1 1 calc R U . . .
H39C H 0.778469 0.364892 -0.144212 0.049 Uiso 1 1 calc R U . . .
C40 C 0.9765(2) 0.4053(2) -0.1737(2) 0.0409(7) Uani 1 1 d . . . . .
H40A H 0.989661 0.457016 -0.247298 0.061 Uiso 1 1 calc R U . . .
H40B H 0.964969 0.336268 -0.172317 0.061 Uiso 1 1 calc R U . . .
H40C H 1.035495 0.407277 -0.148683 0.061 Uiso 1 1 calc R U . . .
C41 C 0.92505(16) 0.28067(17) 0.05418(17) 0.0183(5) Uani 1 1 d . . . . .
H41 H 0.992066 0.287242 0.007208 0.022 Uiso 1 1 calc R U . . .
C42 C 0.90104(16) 0.20516(17) 0.15839(17) 0.0182(5) Uani 1 1 d . . . . .
C43 C 0.97708(17) 0.12952(18) 0.19864(18) 0.0223(5) Uani 1 1 d . . . . .
C44 C 0.9430(2) 0.02065(19) 0.2125(2) 0.0356(7) Uani 1 1 d . . . . .
H44A H 0.942810 0.021636 0.142906 0.053 Uiso 1 1 calc R U . . .
H44B H 0.874240 -0.000758 0.263256 0.053 Uiso 1 1 calc R U . . .
H44C H 0.990382 -0.028362 0.240169 0.053 Uiso 1 1 calc R U . . .
C45 C 1.08545(17) 0.1606(2) 0.12071(19) 0.0293(6) Uani 1 1 d . . . . .
H45A H 1.086405 0.158684 0.051934 0.044 Uiso 1 1 calc R U . . .
H45B H 1.131968 0.112210 0.151033 0.044 Uiso 1 1 calc R U . . .
H45C H 1.107293 0.230902 0.109338 0.044 Uiso 1 1 calc R U . . .
C46 C 0.98051(19) 0.1266(2) 0.30747(19) 0.0332(6) Uani 1 1 d . . . . .
H46A H 1.030578 0.079510 0.331776 0.050 Uiso 1 1 calc R U . . .
H46B H 0.913049 0.102045 0.360413 0.050 Uiso 1 1 calc R U . . .
H46C H 1.000091 0.196302 0.299550 0.050 Uiso 1 1 calc R U . . .
C47 C 0.80213(16) 0.19743(17) 0.22631(17) 0.0181(5) Uani 1 1 d . . . . .
H47 H 0.783501 0.146109 0.297488 0.022 Uiso 1 1 calc R U . . .
C48 C 1.0001(3) 0.2536(3) 0.5697(3) 0.0719(11) Uani 1 1 d . . . . .
H48A H 1.044478 0.256803 0.500159 0.108 Uiso 1 1 calc R U . . .
H48B H 0.946549 0.196736 0.599206 0.108 Uiso 1 1 calc R U . . .
H48C H 1.040588 0.241565 0.619348 0.108 Uiso 1 1 calc R U . . .
C49 C 0.9518(3) 0.3553(3) 0.5548(4) 0.0894(14) Uani 1 1 d . . . . .
H49A H 0.909789 0.364702 0.506204 0.107 Uiso 1 1 calc R U . . .
H49B H 0.904905 0.348973 0.625348 0.107 Uiso 1 1 calc R U . . .
C50 C 1.0203(3) 0.4486(3) 0.5124(3) 0.0566(9) Uani 1 1 d . . . . .
H50A H 1.070933 0.450359 0.445518 0.068 Uiso 1 1 calc R U . . .
H50B H 1.058120 0.440348 0.564469 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C14 1.862(2) . ?
Si1 C16 1.866(2) . ?
Si1 C1 1.870(2) . ?
Si1 C15 1.874(2) . ?
C1 C2 1.359(3) . ?
C1 B1 1.594(3) . ?
B1 C5 1.561(3) . ?
B1 C4 1.591(3) . ?
Si2 C17 1.867(3) . ?
Si2 C18 1.867(3) . ?
Si2 C19 1.869(3) . ?
Si2 C4 1.873(2) . ?
C2 C20 1.488(3) . ?
C2 C34 1.537(3) . ?
C3 C47 1.390(3) . ?
C3 C35 1.394(3) . ?
C3 C34 1.484(3) . ?
C5 C6 1.402(3) . ?
C5 C12 1.409(3) . ?
C4 C34 1.360(3) . ?
C7 C6 1.512(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 C8 1.393(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.392(3) . ?
C9 C10 1.510(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.500(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.390(3) . ?
C20 C33 1.400(3) . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.394(3) . ?
C22 C23 1.538(3) . ?
C23 C26 1.528(3) . ?
C23 C24 1.534(3) . ?
C23 C25 1.535(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.398(3) . ?
C27 H27 0.9500 . ?
C28 C33 1.393(3) . ?
C28 C29 1.543(3) . ?
C29 C31 1.533(3) . ?
C29 C30 1.533(3) . ?
C29 C32 1.536(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 C41 1.394(3) . ?
C36 C37 1.544(3) . ?
C37 C39 1.524(3) . ?
C37 C38 1.528(3) . ?
C37 C40 1.533(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.394(3) . ?
C41 H41 0.9500 . ?
C42 C47 1.399(3) . ?
C42 C43 1.533(3) . ?
C43 C45 1.532(3) . ?
C43 C44 1.537(3) . ?
C43 C46 1.538(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C48 C49 1.520(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.455(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C50 1.480(6) 2_766 ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

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
C14 Si1 C16 107.01(11) . . ?
C14 Si1 C1 109.29(11) . . ?
C16 Si1 C1 112.49(10) . . ?
C14 Si1 C15 107.30(12) . . ?
C16 Si1 C15 109.42(11) . . ?
C1 Si1 C15 111.13(11) . . ?
C2 C1 B1 104.80(19) . . ?
C2 C1 Si1 128.30(17) . . ?
B1 C1 Si1 126.58(16) . . ?
C5 B1 C4 128.4(2) . . ?
C5 B1 C1 125.0(2) . . ?
C4 B1 C1 106.62(18) . . ?
C17 Si2 C18 109.59(14) . . ?
C17 Si2 C19 107.76(14) . . ?
C18 Si2 C19 106.38(13) . . ?
C17 Si2 C4 112.11(11) . . ?
C18 Si2 C4 112.24(11) . . ?
C19 Si2 C4 108.50(11) . . ?
C1 C2 C20 127.3(2) . . ?
C1 C2 C34 111.71(18) . . ?
C20 C2 C34 120.97(18) . . ?
C47 C3 C35 119.28(19) . . ?
C47 C3 C34 119.80(19) . . ?
C35 C3 C34 120.89(19) . . ?
C6 C5 C12 119.21(19) . . ?
C6 C5 B1 120.90(19) . . ?
C12 C5 B1 119.81(19) . . ?
C34 C4 B1 104.63(19) . . ?
C34 C4 Si2 127.33(17) . . ?
B1 C4 Si2 127.41(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C6 C5 119.6(2) . . ?
C8 C6 C7 119.5(2) . . ?
C5 C6 C7 120.78(19) . . ?
C9 C8 C6 121.9(2) . . ?
C9 C8 H8 119.1 . . ?
C6 C8 H8 119.1 . . ?
C8 C9 C11 118.2(2) . . ?
C8 C9 C10 121.0(2) . . ?
C11 C9 C10 120.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 121.5(2) . . ?
C9 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C5 119.6(2) . . ?
C11 C12 C13 120.6(2) . . ?
C5 C12 C13 119.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C33 119.11(19) . . ?
C21 C20 C2 119.25(18) . . ?
C33 C20 C2 121.58(19) . . ?
C20 C21 C22 121.45(19) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C27 C22 C21 117.8(2) . . ?
C27 C22 C23 122.47(19) . . ?
C21 C22 C23 119.75(19) . . ?
C26 C23 C24 109.47(19) . . ?
C26 C23 C25 107.5(2) . . ?
C24 C23 C25 109.13(19) . . ?
C26 C23 C22 112.42(18) . . ?
C24 C23 C22 108.87(19) . . ?
C25 C23 C22 109.39(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 C28 122.6(2) . . ?
C22 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C33 C28 C27 117.78(19) . . ?
C33 C28 C29 120.8(2) . . ?
C27 C28 C29 121.38(19) . . ?
C31 C29 C30 108.75(19) . . ?
C31 C29 C32 107.6(2) . . ?
C30 C29 C32 109.56(19) . . ?
C31 C29 C28 111.87(19) . . ?
C30 C29 C28 108.60(18) . . ?
C32 C29 C28 110.43(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C20 121.3(2) . . ?
C28 C33 H33 119.4 . . ?
C20 C33 H33 119.4 . . ?
C4 C34 C3 127.2(2) . . ?
C4 C34 C2 112.14(18) . . ?
C3 C34 C2 120.66(18) . . ?
C3 C35 C36 121.2(2) . . ?
C3 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C41 C36 C35 117.8(2) . . ?
C41 C36 C37 122.36(19) . . ?
C35 C36 C37 119.9(2) . . ?
C39 C37 C38 109.8(2) . . ?
C39 C37 C40 107.6(2) . . ?
C38 C37 C40 108.3(2) . . ?
C39 C37 C36 110.56(19) . . ?
C38 C37 C36 109.13(19) . . ?
C40 C37 C36 111.44(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C36 122.8(2) . . ?
C42 C41 H41 118.6 . . ?
C36 C41 H41 118.6 . . ?
C41 C42 C47 117.6(2) . . ?
C41 C42 C43 122.60(19) . . ?
C47 C42 C43 119.78(19) . . ?
C45 C43 C42 112.20(19) . . ?
C45 C43 C44 108.62(19) . . ?
C42 C43 C44 109.18(19) . . ?
C45 C43 C46 107.70(19) . . ?
C42 C43 C46 109.92(18) . . ?
C44 C43 C46 109.2(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C3 C47 C42 121.3(2) . . ?
C3 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C48 117.1(3) . . ?
C50 C49 H49A 108.0 . . ?
C48 C49 H49A 108.0 . . ?
C50 C49 H49B 108.0 . . ?
C48 C49 H49B 108.0 . . ?
H49A C49 H49B 107.3 . . ?
C49 C50 C50 120.4(4) . 2_766 ?
C49 C50 H50A 107.2 . . ?
C50 C50 H50A 107.2 2_766 . ?
C49 C50 H50B 107.2 . . ?
C50 C50 H50B 107.2 2_766 . ?
H50A C50 H50B 106.9 . . ?

_refine_diff_density_max         0.917
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.052


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

data_sad_a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1976859'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H120 Li4 Si4'
_chemical_formula_weight         1173.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.1327(9)
_cell_length_b                   17.9330(13)
_cell_length_c                   19.8813(14)
_cell_angle_alpha                78.173(2)
_cell_angle_beta                 73.231(2)
_cell_angle_gamma                73.259(2)
_cell_volume                     3931.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9218
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.52

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.112
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73908
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.079
_diffrn_reflns_theta_max         26.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16374
_reflns_number_gt                13728
_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
One tert-Butylgroup was found disordered and modeled using RIGU and SIMU
restraints
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²+1.9863P] 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         16374
_refine_ls_number_parameters     824
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.00739(3) 0.26311(2) 0.39867(2) 0.01726(8) Uani 1 1 d . . . . .
Li1 Li 0.1509(2) 0.27517(13) 0.21283(12) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.25145(11) 0.35997(7) 0.17743(7) 0.0157(3) Uani 1 1 d . . . . .
Si2 Si 0.36309(3) 0.39121(2) 0.09881(2) 0.01819(8) Uani 1 1 d . . . . .
Li2 Li 0.2808(2) 0.31775(13) 0.28289(12) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.15422(11) 0.40938(7) 0.21356(6) 0.0146(2) Uani 1 1 d . . . . .
Si3 Si 0.50974(3) 0.23962(2) 0.31779(2) 0.01917(9) Uani 1 1 d . . . . .
Li3 Li 0.3630(2) 0.23808(13) 0.18326(12) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.07206(11) 0.37975(7) 0.28267(6) 0.0146(2) Uani 1 1 d . . . . .
Li4 Li 0.2341(2) 0.19270(13) 0.31252(12) 0.0197(5) Uani 1 1 d . . . . .
C4 C 0.10389(11) 0.30664(8) 0.31895(7) 0.0160(3) Uani 1 1 d . . . . .
Si4 Si 0.14805(3) 0.12420(2) 0.18318(2) 0.01704(8) Uani 1 1 d . . . . .
C5 C 0.49981(13) 0.30576(10) 0.09222(8) 0.0327(4) Uani 1 1 d . . . . .
H5A H 0.480813 0.259446 0.083814 0.049 Uiso 1 1 calc R U . . .
H5B H 0.525234 0.294043 0.136570 0.049 Uiso 1 1 calc R U . . .
H5C H 0.563921 0.319724 0.052873 0.049 Uiso 1 1 calc R U . . .
C6 C 0.32328(14) 0.40170(10) 0.01242(8) 0.0288(3) Uani 1 1 d . . . . .
H6A H 0.395323 0.398007 -0.026306 0.043 Uiso 1 1 calc R U . . .
H6B H 0.267998 0.452845 0.004950 0.043 Uiso 1 1 calc R U . . .
H6C H 0.285713 0.359740 0.013447 0.043 Uiso 1 1 calc R U . . .
C7 C 0.41192(14) 0.47961(10) 0.10386(8) 0.0300(3) Uani 1 1 d . . . . .
H7A H 0.485787 0.481985 0.067642 0.045 Uiso 1 1 calc R U . . .
H7B H 0.425275 0.475858 0.150888 0.045 Uiso 1 1 calc R U . . .
H7C H 0.350235 0.527206 0.095677 0.045 Uiso 1 1 calc R U . . .
C8 C -0.15049(13) 0.27587(10) 0.39585(8) 0.0280(3) Uani 1 1 d . . . . .
H8A H -0.191123 0.331798 0.393238 0.042 Uiso 1 1 calc R U . . .
H8B H -0.191168 0.247147 0.438779 0.042 Uiso 1 1 calc R U . . .
H8C H -0.151532 0.255307 0.354072 0.042 Uiso 1 1 calc R U . . .
C9 C 0.01581(14) 0.29040(9) 0.48300(7) 0.0256(3) Uani 1 1 d . . . . .
H9A H 0.094011 0.299812 0.476820 0.038 Uiso 1 1 calc R U . . .
H9B H 0.003717 0.247443 0.521545 0.038 Uiso 1 1 calc R U . . .
H9C H -0.045917 0.338183 0.494651 0.038 Uiso 1 1 calc R U . . .
C10 C 0.07548(15) 0.15299(9) 0.40649(8) 0.0281(3) Uani 1 1 d . . . . .
H10A H 0.082290 0.133806 0.362357 0.042 Uiso 1 1 calc R U . . .
H10B H 0.024772 0.126309 0.445963 0.042 Uiso 1 1 calc R U . . .
H10C H 0.154485 0.142080 0.415168 0.042 Uiso 1 1 calc R U . . .
C11 C 0.12338(11) 0.49658(7) 0.19217(7) 0.0158(3) Uani 1 1 d . . . . .
C12 C 0.12375(11) 0.54517(8) 0.23811(7) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.138414 0.522465 0.283223 0.021 Uiso 1 1 calc R U . . .
C13 C 0.10318(12) 0.62639(8) 0.21986(7) 0.0196(3) Uani 1 1 d . . . . .
C14 C 0.09931(14) 0.67660(8) 0.27448(8) 0.0277(3) Uani 1 1 d . . . . .
C15 C 0.2188(2) 0.65225(11) 0.29489(14) 0.0565(6) Uani 1 1 d . . . . .
H15A H 0.281774 0.662280 0.253025 0.085 Uiso 1 1 calc R U . . .
H15B H 0.235866 0.596158 0.313170 0.085 Uiso 1 1 calc R U . . .
H15C H 0.214855 0.682776 0.331507 0.085 Uiso 1 1 calc R U . . .
C16 C 0.00018(19) 0.66216(10) 0.34014(9) 0.0427(5) Uani 1 1 d . . . . .
H16A H -0.075327 0.675247 0.326542 0.064 Uiso 1 1 calc R U . . .
H16B H -0.006081 0.695256 0.375312 0.064 Uiso 1 1 calc R U . . .
H16C H 0.018597 0.606766 0.360523 0.064 Uiso 1 1 calc R U . . .
C17 C 0.07259(16) 0.76451(9) 0.24720(9) 0.0335(4) Uani 1 1 d . . . . .
H17A H 0.134531 0.774931 0.204827 0.050 Uiso 1 1 calc R U . . .
H17B H 0.070720 0.794104 0.284009 0.050 Uiso 1 1 calc R U . . .
H17C H -0.004598 0.780806 0.235290 0.050 Uiso 1 1 calc R U . . .
C19 C 0.07909(12) 0.61137(8) 0.10570(7) 0.0190(3) Uani 1 1 d . . . . .
C18 C 0.08260(12) 0.65802(8) 0.15326(7) 0.0208(3) Uani 1 1 d . . . . .
H18 H 0.070523 0.713160 0.139583 0.025 Uiso 1 1 calc R U . . .
C20 C 0.05734(14) 0.65090(8) 0.03288(8) 0.0259(3) Uani 1 1 d . . . . .
C21 C 0.03172(15) 0.59540(9) -0.00659(8) 0.0299(3) Uani 1 1 d . . . . .
H21A H 0.013696 0.623970 -0.051272 0.045 Uiso 1 1 calc R U . . .
H21B H -0.036385 0.575309 0.022784 0.045 Uiso 1 1 calc R U . . .
H21C H 0.101424 0.551388 -0.016554 0.045 Uiso 1 1 calc R U . . .
C24 C 0.09921(11) 0.53061(8) 0.12626(7) 0.0176(3) Uani 1 1 d . . . . .
H24 H 0.096535 0.497888 0.095043 0.021 Uiso 1 1 calc R U . . .
C23 C -0.04958(18) 0.72239(10) 0.04085(9) 0.0418(4) Uani 1 1 d . . . . .
H23A H -0.064678 0.745127 -0.005808 0.063 Uiso 1 1 calc R U . . .
H23B H -0.032577 0.761756 0.061475 0.063 Uiso 1 1 calc R U . . .
H23C H -0.119706 0.705905 0.071980 0.063 Uiso 1 1 calc R U . . .
C22 C 0.16896(17) 0.67725(12) -0.01215(9) 0.0420(4) Uani 1 1 d . . . . .
H22A H 0.236652 0.631355 -0.018115 0.063 Uiso 1 1 calc R U . . .
H22B H 0.185256 0.714226 0.011642 0.063 Uiso 1 1 calc R U . . .
H22C H 0.156265 0.703006 -0.058719 0.063 Uiso 1 1 calc R U . . .
C25 C -0.04850(11) 0.43427(7) 0.30455(7) 0.0158(3) Uani 1 1 d . . . . .
C26 C -0.09052(12) 0.45967(8) 0.37137(7) 0.0183(3) Uani 1 1 d . . . . .
H26 H -0.038809 0.447078 0.402155 0.022 Uiso 1 1 calc R U . . .
C27 C -0.20675(12) 0.50308(8) 0.39363(7) 0.0208(3) Uani 1 1 d . . . . .
C28 C -0.25825(13) 0.52748(9) 0.46852(8) 0.0282(3) Uani 1 1 d . . . . .
C29 C -0.16070(15) 0.52539(11) 0.50431(8) 0.0339(4) Uani 1 1 d . . . . .
H29A H -0.111938 0.471542 0.510094 0.051 Uiso 1 1 calc R U . . .
H29B H -0.197240 0.543290 0.550902 0.051 Uiso 1 1 calc R U . . .
H29C H -0.110678 0.560008 0.474790 0.051 Uiso 1 1 calc R U . . .
C30 C -0.33020(16) 0.46913(14) 0.51380(9) 0.0468(5) Uani 1 1 d . . . . .
H30A H -0.392624 0.469144 0.491627 0.070 Uiso 1 1 calc R U . . .
H30B H -0.366389 0.484667 0.561300 0.070 Uiso 1 1 calc R U . . .
H30C H -0.277542 0.416315 0.517387 0.070 Uiso 1 1 calc R U . . .
C31 C -0.3386(2) 0.61073(12) 0.46612(10) 0.0566(6) Uani 1 1 d . . . . .
H31A H -0.293116 0.647581 0.435738 0.085 Uiso 1 1 calc R U . . .
H31B H -0.368859 0.625430 0.514124 0.085 Uiso 1 1 calc R U . . .
H31C H -0.405377 0.612514 0.446947 0.085 Uiso 1 1 calc R U . . .
C32 C -0.28028(12) 0.52157(8) 0.34651(7) 0.0221(3) Uani 1 1 d . . . . .
H32 H -0.360418 0.549935 0.361420 0.026 Uiso 1 1 calc R U . . .
C33 C -0.23984(12) 0.49976(8) 0.27864(7) 0.0193(3) Uani 1 1 d . . . . .
C34 C -0.31519(12) 0.52626(9) 0.22405(8) 0.0245(3) Uani 1 1 d . . . . .
C35 C -0.31059(14) 0.45655(11) 0.18871(9) 0.0353(4) Uani 1 1 d . . . . .
H35A H -0.360287 0.474471 0.154638 0.053 Uiso 1 1 calc R U . . .
H35B H -0.340075 0.416095 0.224967 0.053 Uiso 1 1 calc R U . . .
H35C H -0.228472 0.434594 0.163951 0.053 Uiso 1 1 calc R U . . .
C36 C -0.26166(15) 0.58698(11) 0.16737(9) 0.0363(4) Uani 1 1 d . . . . .
H36A H -0.179333 0.562601 0.144792 0.054 Uiso 1 1 calc R U . . .
H36B H -0.263526 0.631440 0.189624 0.054 Uiso 1 1 calc R U . . .
H36C H -0.307962 0.605644 0.131522 0.054 Uiso 1 1 calc R U . . .
C37 C -0.44550(14) 0.56367(11) 0.25635(9) 0.0375(4) Uani 1 1 d . . . . .
H37A H -0.451069 0.611250 0.275394 0.056 Uiso 1 1 calc R U . . .
H37B H -0.478824 0.526332 0.294626 0.056 Uiso 1 1 calc R U . . .
H37C H -0.490068 0.577388 0.219720 0.056 Uiso 1 1 calc R U . . .
C38 C -0.12319(12) 0.45590(8) 0.25874(7) 0.0173(3) Uani 1 1 d . . . . .
H38 H -0.093978 0.440386 0.212661 0.021 Uiso 1 1 calc R U . . .
C39 C 0.26051(11) 0.15394(7) 0.21156(7) 0.0156(3) Uani 1 1 d . . . . .
C40 C 0.35481(11) 0.10274(7) 0.23377(6) 0.0145(2) Uani 1 1 d . . . . .
C41 C 0.43944(11) 0.12978(7) 0.26275(6) 0.0148(2) Uani 1 1 d . . . . .
C42 C 0.41075(11) 0.20213(8) 0.28425(7) 0.0163(3) Uani 1 1 d . . . . .
C43 C 0.01706(13) 0.21347(9) 0.18699(8) 0.0253(3) Uani 1 1 d . . . . .
H43A H 0.041606 0.257442 0.153442 0.038 Uiso 1 1 calc R U . . .
H43B H -0.010566 0.228007 0.235060 0.038 Uiso 1 1 calc R U . . .
H43C H -0.047436 0.201030 0.174446 0.038 Uiso 1 1 calc R U . . .
C44 C 0.19603(13) 0.10607(9) 0.08852(8) 0.0265(3) Uani 1 1 d . . . . .
H44A H 0.126608 0.106894 0.072333 0.040 Uiso 1 1 calc R U . . .
H44B H 0.252470 0.054666 0.084353 0.040 Uiso 1 1 calc R U . . .
H44C H 0.234158 0.147142 0.059252 0.040 Uiso 1 1 calc R U . . .
C45 C 0.08893(15) 0.04067(10) 0.24052(9) 0.0304(3) Uani 1 1 d . . . . .
H45A H 0.014767 0.040558 0.230149 0.046 Uiso 1 1 calc R U . . .
H45B H 0.073789 0.046777 0.290492 0.046 Uiso 1 1 calc R U . . .
H45C H 0.147275 -0.009039 0.230941 0.046 Uiso 1 1 calc R U . . .
C46 C 0.66847(13) 0.22551(10) 0.26593(10) 0.0342(4) Uani 1 1 d . . . . .
H46A H 0.671412 0.245061 0.215817 0.051 Uiso 1 1 calc R U . . .
H46B H 0.708477 0.169501 0.270864 0.051 Uiso 1 1 calc R U . . .
H46C H 0.708474 0.254605 0.284014 0.051 Uiso 1 1 calc R U . . .
C47 C 0.50414(17) 0.20451(10) 0.41389(9) 0.0356(4) Uani 1 1 d . . . . .
H47A H 0.545805 0.148868 0.419659 0.053 Uiso 1 1 calc R U . . .
H47B H 0.421214 0.211075 0.440894 0.053 Uiso 1 1 calc R U . . .
H47C H 0.542479 0.235225 0.431397 0.053 Uiso 1 1 calc R U . . .
C48 C 0.44304(14) 0.34959(8) 0.31464(8) 0.0257(3) Uani 1 1 d . . . . .
H48A H 0.440947 0.372808 0.265765 0.039 Uiso 1 1 calc R U . . .
H48B H 0.491604 0.373395 0.331541 0.039 Uiso 1 1 calc R U . . .
H48C H 0.362147 0.359304 0.344977 0.039 Uiso 1 1 calc R U . . .
C49 C 0.55783(11) 0.07229(7) 0.26119(7) 0.0156(3) Uani 1 1 d . . . . .
C50 C 0.59053(11) 0.03132(7) 0.32327(7) 0.0163(3) Uani 1 1 d . . . . .
H50 H 0.535554 0.038136 0.367881 0.020 Uiso 1 1 calc R U . . .
C51 C 0.70254(12) -0.01923(8) 0.32046(7) 0.0175(3) Uani 1 1 d . . . . .
C52 C 0.74052(12) -0.06803(9) 0.38682(7) 0.0234(3) Uani 1 1 d . . . . .
C53 C 0.75204(17) -0.15496(9) 0.38409(9) 0.0400(4) Uani 1 1 d . . . . .
H53A H 0.675141 -0.162099 0.383688 0.060 Uiso 1 1 calc R U . . .
H53B H 0.777224 -0.186947 0.425801 0.060 Uiso 1 1 calc R U . . .
H53C H 0.811111 -0.171331 0.341028 0.060 Uiso 1 1 calc R U . . .
C54 C 0.85961(15) -0.05651(13) 0.38900(9) 0.0437(5) Uani 1 1 d . . . . .
H54A H 0.920218 -0.073506 0.346685 0.066 Uiso 1 1 calc R U . . .
H54B H 0.882984 -0.087798 0.431466 0.066 Uiso 1 1 calc R U . . .
H54C H 0.851851 -0.000850 0.390244 0.066 Uiso 1 1 calc R U . . .
C55 C 0.64952(13) -0.04498(9) 0.45524(7) 0.0262(3) Uani 1 1 d . . . . .
H55A H 0.637901 0.011028 0.457049 0.039 Uiso 1 1 calc R U . . .
H55B H 0.678487 -0.075959 0.496132 0.039 Uiso 1 1 calc R U . . .
H55C H 0.573893 -0.055257 0.456351 0.039 Uiso 1 1 calc R U . . .
C56 C 0.78198(11) -0.02745(8) 0.25386(7) 0.0182(3) Uani 1 1 d . . . . .
H56 H 0.858800 -0.061560 0.251328 0.022 Uiso 1 1 calc R U . . .
C57 C 0.75217(12) 0.01264(8) 0.19141(7) 0.0181(3) Uani 1 1 d . . . . .
C58 C 0.83961(12) 0.00720(9) 0.11843(7) 0.0225(3) Uani 1 1 d . . . . .
C59 C 0.86589(15) 0.08816(10) 0.08988(8) 0.0326(4) Uani 1 1 d . . . . .
H59A H 0.922512 0.085933 0.043399 0.049 Uiso 1 1 calc R U . . .
H59B H 0.899867 0.103074 0.122786 0.049 Uiso 1 1 calc R U . . .
H59C H 0.792072 0.127162 0.085213 0.049 Uiso 1 1 calc R U . . .
C60 C 0.95683(14) -0.05343(11) 0.12165(8) 0.0351(4) Uani 1 1 d . . . . .
H60A H 1.009549 -0.054886 0.073922 0.053 Uiso 1 1 calc R U . . .
H60B H 0.941286 -0.105377 0.140361 0.053 Uiso 1 1 calc R U . . .
H60C H 0.994725 -0.038861 0.152716 0.053 Uiso 1 1 calc R U . . .
C61 C 0.78442(15) -0.01538(11) 0.06780(8) 0.0354(4) Uani 1 1 d . . . . .
H61A H 0.840841 -0.018935 0.021323 0.053 Uiso 1 1 calc R U . . .
H61B H 0.711658 0.024645 0.062847 0.053 Uiso 1 1 calc R U . . .
H61C H 0.765388 -0.066332 0.086768 0.053 Uiso 1 1 calc R U . . .
C62 C 0.63823(12) 0.06177(8) 0.19640(7) 0.0175(3) Uani 1 1 d . . . . .
H62 H 0.615385 0.088636 0.154255 0.021 Uiso 1 1 calc R U . . .
C63 C 0.37728(11) 0.01511(7) 0.23782(7) 0.0161(3) Uani 1 1 d . . . . .
C64 C 0.35331(12) -0.02851(8) 0.30437(7) 0.0181(3) Uani 1 1 d . . . . .
H64 H 0.332644 -0.003153 0.345373 0.022 Uiso 1 1 calc R U . . .
C65 C 0.35877(12) -0.10823(8) 0.31251(7) 0.0206(3) Uani 1 1 d . . . . .
C66 C 0.32197(14) -0.15433(9) 0.38582(8) 0.0257(3) Uani 1 1 d . . . . .
C67 C 0.3236(2) -0.11274(12) 0.44546(9) 0.0471(5) Uani 1 1 d . . . . .
H67A H 0.402929 -0.104504 0.437922 0.071 Uiso 1 1 calc R U . . .
H67B H 0.303557 -0.145249 0.491123 0.071 Uiso 1 1 calc R U . . .
H67C H 0.265331 -0.061871 0.445491 0.071 Uiso 1 1 calc R U . . .
C68 C 0.19495(16) -0.16008(12) 0.39638(9) 0.0391(4) Uani 1 1 d . . . . .
H68A H 0.142304 -0.107164 0.394068 0.059 Uiso 1 1 calc R U . . .
H68B H 0.169576 -0.189878 0.442786 0.059 Uiso 1 1 calc R U . . .
H68C H 0.191346 -0.186885 0.359064 0.059 Uiso 1 1 calc R U . . .
C69 C 0.4032(2) -0.23669(11) 0.39213(12) 0.0565(6) Uani 1 1 d . . . . .
H69A H 0.398336 -0.265755 0.356794 0.085 Uiso 1 1 calc R U . . .
H69B H 0.378289 -0.264258 0.439721 0.085 Uiso 1 1 calc R U . . .
H69C H 0.485185 -0.232985 0.383920 0.085 Uiso 1 1 calc R U . . .
C70 C 0.39248(13) -0.14380(8) 0.25104(8) 0.0244(3) Uani 1 1 d . . . . .
H70 H 0.395923 -0.198139 0.255486 0.029 Uiso 1 1 calc R U . . .
C71 C 0.42136(13) -0.10271(8) 0.18328(8) 0.0228(3) Uani 1 1 d . . . . .
C72 C 0.46091(15) -0.14636(9) 0.11805(9) 0.0324(4) Uani 1 1 d D U . . .
C73 C 0.3628(3) -0.1798(2) 0.11392(14) 0.0661(11) Uani 0.810(3) 1 d D U P A 1
H73A H 0.387839 -0.205829 0.071289 0.099 Uiso 0.810(3) 1 calc R U P A 1
H73B H 0.291472 -0.137290 0.111804 0.099 Uiso 0.810(3) 1 calc R U P A 1
H73C H 0.345440 -0.218041 0.155971 0.099 Uiso 0.810(3) 1 calc R U P A 1
C74 C 0.5752(3) -0.21044(15) 0.12202(14) 0.0633(9) Uani 0.810(3) 1 d D U P A 1
H74A H 0.603169 -0.236522 0.079296 0.095 Uiso 0.810(3) 1 calc R U P A 1
H74B H 0.559199 -0.249136 0.163904 0.095 Uiso 0.810(3) 1 calc R U P A 1
H74C H 0.636330 -0.186553 0.125376 0.095 Uiso 0.810(3) 1 calc R U P A 1
C75 C 0.49222(19) -0.09152(12) 0.04788(10) 0.0323(5) Uani 0.810(3) 1 d D U P A
1
H75A H 0.517920 -0.121730 0.007855 0.048 Uiso 0.810(3) 1 calc R U P A 1
H75B H 0.556430 -0.069123 0.048841 0.048 Uiso 0.810(3) 1 calc R U P A 1
H75C H 0.422105 -0.049036 0.042613 0.048 Uiso 0.810(3) 1 calc R U P A 1
C76 C 0.4442(9) -0.2348(4) 0.1416(4) 0.033(2) Uani 0.190(3) 1 d D U P A 2
H76A H 0.360116 -0.233240 0.162873 0.049 Uiso 0.190(3) 1 calc R U P A 2
H76B H 0.490597 -0.262299 0.176320 0.049 Uiso 0.190(3) 1 calc R U P A 2
H76C H 0.471857 -0.262651 0.099950 0.049 Uiso 0.190(3) 1 calc R U P A 2
C77 C 0.5840(9) -0.1496(7) 0.0854(6) 0.064(4) Uani 0.190(3) 1 d D U P A 2
H77A H 0.611163 -0.180972 0.046114 0.096 Uiso 0.190(3) 1 calc R U P A 2
H77B H 0.630901 -0.173728 0.120479 0.096 Uiso 0.190(3) 1 calc R U P A 2
H77C H 0.594095 -0.096225 0.067312 0.096 Uiso 0.190(3) 1 calc R U P A 2
C78 C 0.3711(12) -0.1109(6) 0.0720(6) 0.065(4) Uani 0.190(3) 1 d D U P A 2
H78A H 0.382019 -0.059243 0.047638 0.098 Uiso 0.190(3) 1 calc R U P A 2
H78B H 0.290253 -0.105203 0.102208 0.098 Uiso 0.190(3) 1 calc R U P A 2
H78C H 0.383820 -0.145670 0.036929 0.098 Uiso 0.190(3) 1 calc R U P A 2
C79 C 0.41272(12) -0.02246(8) 0.17761(7) 0.0188(3) Uani 1 1 d . . . . .
H79 H 0.431275 0.006905 0.132081 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C4 1.8549(13) . ?
Si1 C9 1.8773(14) . ?
Si1 C8 1.8785(15) . ?
Si1 C10 1.9013(15) . ?
Si1 Li4 2.875(2) . ?
Li1 C1 2.105(3) . ?
Li1 C4 2.169(3) . ?
Li1 C39 2.198(3) . ?
Li1 C3 2.372(3) . ?
Li1 Li3 2.390(3) . ?
Li1 C2 2.422(3) . ?
Li1 C43 2.424(3) . ?
Li1 Li4 2.496(3) . ?
Li1 Li2 2.721(3) . ?
Li1 Si4 2.898(2) . ?
C1 C2 1.3648(18) . ?
C1 Si2 1.8569(13) . ?
C1 Li2 2.173(3) . ?
C1 Li3 2.215(3) . ?
Si2 C6 1.8742(15) . ?
Si2 C7 1.8749(16) . ?
Si2 C5 1.8998(15) . ?
Si2 Li3 2.910(2) . ?
Li2 C4 2.112(3) . ?
Li2 C42 2.214(3) . ?
Li2 Li4 2.386(3) . ?
Li2 C2 2.408(3) . ?
Li2 C3 2.456(3) . ?
Li2 C48 2.472(3) . ?
Li2 Li3 2.482(3) . ?
Li2 Si3 2.938(2) . ?
C2 C11 1.4995(17) . ?
C2 C3 1.5424(17) . ?
Si3 C42 1.8575(13) . ?
Si3 C47 1.8730(16) . ?
Si3 C46 1.8752(16) . ?
Si3 C48 1.8991(15) . ?
Li3 C39 2.114(3) . ?
Li3 C42 2.170(3) . ?
Li3 C41 2.383(3) . ?
Li3 C40 2.448(3) . ?
Li3 C5 2.456(3) . ?
Li3 Li4 2.696(3) . ?
C3 C4 1.3675(18) . ?
C3 C25 1.5059(17) . ?
Li4 C42 2.100(3) . ?
Li4 C39 2.165(3) . ?
Li4 C4 2.195(3) . ?
Li4 C40 2.356(3) . ?
Li4 C10 2.423(3) . ?
Li4 C41 2.423(3) . ?
Si4 C39 1.8578(13) . ?
Si4 C44 1.8698(15) . ?
Si4 C45 1.8721(16) . ?
Si4 C43 1.8998(15) . ?
C11 C12 1.3872(18) . ?
C11 C24 1.4023(18) . ?
C12 C13 1.3933(19) . ?
C13 C18 1.392(2) . ?
C13 C14 1.5293(19) . ?
C14 C17 1.530(2) . ?
C14 C16 1.534(2) . ?
C14 C15 1.535(2) . ?
C19 C24 1.3911(19) . ?
C19 C18 1.4015(19) . ?
C19 C20 1.5363(19) . ?
C20 C21 1.530(2) . ?
C20 C22 1.534(2) . ?
C20 C23 1.536(2) . ?
C25 C38 1.3893(18) . ?
C25 C26 1.3985(18) . ?
C26 C27 1.3925(19) . ?
C27 C32 1.4029(19) . ?
C27 C28 1.5400(19) . ?
C28 C31 1.530(2) . ?
C28 C30 1.534(3) . ?
C28 C29 1.536(2) . ?
C32 C33 1.3921(19) . ?
C33 C38 1.3933(19) . ?
C33 C34 1.5331(18) . ?
C34 C37 1.530(2) . ?
C34 C35 1.535(2) . ?
C34 C36 1.536(2) . ?
C39 C40 1.3664(18) . ?
C40 C63 1.5049(18) . ?
C40 C41 1.5375(17) . ?
C41 C42 1.3669(18) . ?
C41 C49 1.5038(17) . ?
C49 C62 1.3838(18) . ?
C49 C50 1.4013(18) . ?
C50 C51 1.3925(18) . ?
C51 C56 1.4019(18) . ?
C51 C52 1.5375(18) . ?
C52 C55 1.5301(19) . ?
C52 C54 1.531(2) . ?
C52 C53 1.536(2) . ?
C56 C57 1.3903(19) . ?
C57 C62 1.3972(18) . ?
C57 C58 1.5331(18) . ?
C58 C61 1.529(2) . ?
C58 C60 1.530(2) . ?
C58 C59 1.535(2) . ?
C63 C64 1.3899(19) . ?
C63 C79 1.3922(18) . ?
C64 C65 1.3897(19) . ?
C65 C70 1.396(2) . ?
C65 C66 1.5332(19) . ?
C66 C69 1.525(2) . ?
C66 C68 1.525(2) . ?
C66 C67 1.532(2) . ?
C70 C71 1.397(2) . ?
C71 C79 1.3958(19) . ?
C71 C72 1.538(2) . ?
C72 C77 1.436(9) . ?
C72 C73 1.507(3) . ?
C72 C74 1.536(3) . ?
C72 C78 1.538(9) . ?
C72 C75 1.551(3) . ?
C72 C76 1.613(7) . ?

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
C4 Si1 C9 112.61(6) . . ?
C4 Si1 C8 116.50(6) . . ?
C9 Si1 C8 111.56(7) . . ?
C4 Si1 C10 105.79(6) . . ?
C9 Si1 C10 103.32(7) . . ?
C8 Si1 C10 105.73(7) . . ?
C4 Si1 Li4 49.79(6) . . ?
C9 Si1 Li4 113.87(7) . . ?
C8 Si1 Li4 133.96(7) . . ?
C10 Si1 Li4 56.67(6) . . ?
C1 Li1 C4 89.24(10) . . ?
C1 Li1 C39 113.16(11) . . ?
C4 Li1 C39 109.54(10) . . ?
C1 Li1 C3 68.96(8) . . ?
C4 Li1 C3 34.69(6) . . ?
C39 Li1 C3 142.83(11) . . ?
C1 Li1 Li3 58.64(9) . . ?
C4 Li1 Li3 103.94(11) . . ?
C39 Li1 Li3 54.67(8) . . ?
C3 Li1 Li3 112.55(11) . . ?
C1 Li1 C2 34.19(6) . . ?
C4 Li1 C2 67.12(8) . . ?
C39 Li1 C2 143.79(11) . . ?
C3 Li1 C2 37.52(5) . . ?
Li3 Li1 C2 90.18(10) . . ?
C1 Li1 C43 146.49(12) . . ?
C4 Li1 C43 116.02(11) . . ?
C39 Li1 C43 80.26(9) . . ?
C3 Li1 C43 119.47(10) . . ?
Li3 Li1 C43 127.83(11) . . ?
C2 Li1 C43 134.91(10) . . ?
C1 Li1 Li4 102.82(11) . . ?
C4 Li1 Li4 55.62(8) . . ?
C39 Li1 Li4 54.49(8) . . ?
C3 Li1 Li4 88.42(9) . . ?
Li3 Li1 Li4 66.94(9) . . ?
C2 Li1 Li4 107.39(10) . . ?
C43 Li1 Li4 109.55(11) . . ?
C1 Li1 Li2 51.61(8) . . ?
C4 Li1 Li2 49.62(7) . . ?
C39 Li1 Li2 93.79(9) . . ?
C3 Li1 Li2 57.17(7) . . ?
Li3 Li1 Li2 57.67(9) . . ?
C2 Li1 Li2 55.47(7) . . ?
C43 Li1 Li2 161.71(12) . . ?
Li4 Li1 Li2 54.23(8) . . ?
C1 Li1 Si4 140.46(10) . . ?
C4 Li1 Si4 123.57(10) . . ?
C39 Li1 Si4 39.87(5) . . ?
C3 Li1 Si4 150.51(10) . . ?
Li3 Li1 Si4 89.72(9) . . ?
C2 Li1 Si4 168.91(10) . . ?
C43 Li1 Si4 40.62(5) . . ?
Li4 Li1 Si4 82.73(8) . . ?
Li2 Li1 Si4 132.50(9) . . ?
C2 C1 Si2 125.11(10) . . ?
C2 C1 Li1 85.73(10) . . ?
Si2 C1 Li1 140.17(9) . . ?
C2 C1 Li2 82.38(10) . . ?
Si2 C1 Li2 125.01(9) . . ?
Li1 C1 Li2 78.98(10) . . ?
C2 C1 Li3 143.24(11) . . ?
Si2 C1 Li3 90.82(8) . . ?
Li1 C1 Li3 67.12(9) . . ?
Li2 C1 Li3 68.89(9) . . ?
C1 Si2 C6 114.09(6) . . ?
C1 Si2 C7 115.96(7) . . ?
C6 Si2 C7 110.15(7) . . ?
C1 Si2 C5 105.45(6) . . ?
C6 Si2 C5 103.49(7) . . ?
C7 Si2 C5 106.51(8) . . ?
C1 Si2 Li3 49.54(6) . . ?
C6 Si2 Li3 114.01(7) . . ?
C7 Si2 Li3 135.31(7) . . ?
C5 Si2 Li3 56.85(7) . . ?
C4 Li2 C1 88.94(10) . . ?
C4 Li2 C42 112.06(11) . . ?
C1 Li2 C42 110.59(11) . . ?
C4 Li2 Li4 58.04(9) . . ?
C1 Li2 Li4 104.37(11) . . ?
C42 Li2 Li4 54.17(8) . . ?
C4 Li2 C2 68.22(8) . . ?
C1 Li2 C2 34.18(6) . . ?
C42 Li2 C2 142.78(11) . . ?
Li4 Li2 C2 111.51(11) . . ?
C4 Li2 C3 33.78(6) . . ?
C1 Li2 C3 66.35(8) . . ?
C42 Li2 C3 142.15(12) . . ?
Li4 Li2 C3 89.03(10) . . ?
C2 Li2 C3 36.96(5) . . ?
C4 Li2 C48 145.02(12) . . ?
C1 Li2 C48 119.25(11) . . ?
C42 Li2 C48 78.86(8) . . ?
Li4 Li2 C48 124.93(11) . . ?
C2 Li2 C48 123.52(11) . . ?
C3 Li2 C48 137.27(11) . . ?
C4 Li2 Li3 102.62(11) . . ?
C1 Li2 Li3 56.35(8) . . ?
C42 Li2 Li3 54.68(8) . . ?
Li4 Li2 Li3 67.22(10) . . ?
C2 Li2 Li3 88.34(9) . . ?
C3 Li2 Li3 106.65(10) . . ?
C48 Li2 Li3 110.12(11) . . ?
C4 Li2 Li1 51.46(8) . . ?
C1 Li2 Li1 49.40(7) . . ?
C42 Li2 Li1 93.83(10) . . ?
Li4 Li2 Li1 58.06(9) . . ?
C2 Li2 Li1 55.95(7) . . ?
C3 Li2 Li1 54.25(7) . . ?
C48 Li2 Li1 163.51(11) . . ?
Li3 Li2 Li1 54.44(8) . . ?
C4 Li2 Si3 137.41(11) . . ?
C1 Li2 Si3 126.50(10) . . ?
C42 Li2 Si3 39.19(5) . . ?
Li4 Li2 Si3 87.69(9) . . ?
C2 Li2 Si3 154.27(10) . . ?
C3 Li2 Si3 167.15(10) . . ?
C48 Li2 Si3 39.95(5) . . ?
Li3 Li2 Si3 83.48(8) . . ?
Li1 Li2 Si3 132.40(10) . . ?
C1 C2 C11 123.01(12) . . ?
C1 C2 C3 121.99(11) . . ?
C11 C2 C3 114.88(10) . . ?
C1 C2 Li2 63.44(9) . . ?
C11 C2 Li2 136.38(10) . . ?
C3 C2 Li2 73.22(8) . . ?
C1 C2 Li1 60.08(9) . . ?
C11 C2 Li1 154.94(10) . . ?
C3 C2 Li1 69.50(8) . . ?
Li2 C2 Li1 68.58(8) . . ?
C42 Si3 C47 113.09(7) . . ?
C42 Si3 C46 116.92(7) . . ?
C47 Si3 C46 109.46(8) . . ?
C42 Si3 C48 105.14(6) . . ?
C47 Si3 C48 104.04(7) . . ?
C46 Si3 C48 107.11(7) . . ?
C42 Si3 Li2 48.88(6) . . ?
C47 Si3 Li2 116.12(8) . . ?
C46 Si3 Li2 134.02(7) . . ?
C48 Si3 Li2 56.70(6) . . ?
C39 Li3 C42 89.51(10) . . ?
C39 Li3 C1 112.17(11) . . ?
C42 Li3 C1 110.69(11) . . ?
C39 Li3 C41 68.70(8) . . ?
C42 Li3 C41 34.54(6) . . ?
C1 Li3 C41 143.38(11) . . ?
C39 Li3 Li1 58.06(9) . . ?
C42 Li3 Li1 105.06(11) . . ?
C1 Li3 Li1 54.25(8) . . ?
C41 Li3 Li1 112.37(11) . . ?
C39 Li3 C40 33.87(6) . . ?
C42 Li3 C40 66.52(8) . . ?
C1 Li3 C40 142.23(11) . . ?
C41 Li3 C40 37.09(5) . . ?
Li1 Li3 C40 89.09(10) . . ?
C39 Li3 C5 149.04(12) . . ?
C42 Li3 C5 113.93(11) . . ?
C1 Li3 C5 79.40(9) . . ?
C41 Li3 C5 119.65(10) . . ?
Li1 Li3 C5 127.66(11) . . ?
C40 Li3 C5 137.62(11) . . ?
C39 Li3 Li2 103.23(11) . . ?
C42 Li3 Li2 56.37(8) . . ?
C1 Li3 Li2 54.76(8) . . ?
C41 Li3 Li2 88.83(10) . . ?
Li1 Li3 Li2 67.89(9) . . ?
C40 Li3 Li2 106.84(10) . . ?
C5 Li3 Li2 106.58(11) . . ?
C39 Li3 Li4 51.80(8) . . ?
C42 Li3 Li4 49.71(8) . . ?
C1 Li3 Li4 93.93(10) . . ?
C41 Li3 Li4 56.59(7) . . ?
Li1 Li3 Li4 58.41(9) . . ?
C40 Li3 Li4 54.25(7) . . ?
C5 Li3 Li4 159.00(12) . . ?
Li2 Li3 Li4 54.70(9) . . ?
C39 Li3 Si2 138.90(10) . . ?
C42 Li3 Si2 124.86(10) . . ?
C1 Li3 Si2 39.64(5) . . ?
C41 Li3 Si2 152.33(10) . . ?
Li1 Li3 Si2 88.77(9) . . ?
C40 Li3 Si2 168.54(10) . . ?
C5 Li3 Si2 40.36(5) . . ?
Li2 Li3 Si2 82.72(8) . . ?
Li4 Li3 Si2 132.53(10) . . ?
C4 C3 C25 122.29(12) . . ?
C4 C3 C2 122.01(11) . . ?
C25 C3 C2 115.57(10) . . ?
C4 C3 Li1 64.49(9) . . ?
C25 C3 Li1 134.78(10) . . ?
C2 C3 Li1 72.98(9) . . ?
C4 C3 Li2 59.18(9) . . ?
C25 C3 Li2 156.42(10) . . ?
C2 C3 Li2 69.82(8) . . ?
Li1 C3 Li2 68.58(8) . . ?
C42 Li4 C39 89.99(10) . . ?
C42 Li4 C4 113.30(11) . . ?
C39 Li4 C4 109.80(11) . . ?
C42 Li4 C40 69.33(8) . . ?
C39 Li4 C40 34.86(6) . . ?
C4 Li4 C40 143.27(12) . . ?
C42 Li4 Li2 58.74(9) . . ?
C39 Li4 Li2 104.84(11) . . ?
C4 Li4 Li2 54.71(8) . . ?
C40 Li4 Li2 113.19(11) . . ?
C42 Li4 C10 145.91(12) . . ?
C39 Li4 C10 115.24(11) . . ?
C4 Li4 C10 80.72(9) . . ?
C40 Li4 C10 118.58(10) . . ?
Li2 Li4 C10 128.12(11) . . ?
C42 Li4 C41 34.24(6) . . ?
C39 Li4 C41 67.17(8) . . ?
C4 Li4 C41 143.74(12) . . ?
C40 Li4 C41 37.50(5) . . ?
Li2 Li4 C41 90.15(10) . . ?
C10 Li4 C41 134.56(11) . . ?
C42 Li4 Li1 103.65(11) . . ?
C39 Li4 Li1 55.74(8) . . ?
C4 Li4 Li1 54.62(8) . . ?
C40 Li4 Li1 88.72(9) . . ?
Li2 Li4 Li1 67.71(9) . . ?
C10 Li4 Li1 109.44(11) . . ?
C41 Li4 Li1 107.43(10) . . ?
C42 Li4 Li3 52.01(8) . . ?
C39 Li4 Li3 50.10(8) . . ?
C4 Li4 Li3 93.99(10) . . ?
C40 Li4 Li3 57.49(8) . . ?
Li2 Li4 Li3 58.08(9) . . ?
C10 Li4 Li3 161.77(12) . . ?
C41 Li4 Li3 55.18(7) . . ?
Li1 Li4 Li3 54.65(8) . . ?
C42 Li4 Si1 139.34(11) . . ?
C39 Li4 Si1 124.68(10) . . ?
C4 Li4 Si1 40.19(5) . . ?
C40 Li4 Si1 151.32(10) . . ?
Li2 Li4 Si1 89.36(9) . . ?
C10 Li4 Si1 40.96(5) . . ?
C41 Li4 Si1 167.76(10) . . ?
Li1 Li4 Si1 83.66(8) . . ?
Li3 Li4 Si1 133.33(10) . . ?
C3 C4 Si1 125.19(10) . . ?
C3 C4 Li2 87.04(10) . . ?
Si1 C4 Li2 138.88(9) . . ?
C3 C4 Li1 80.82(10) . . ?
Si1 C4 Li1 126.30(9) . . ?
Li2 C4 Li1 78.92(9) . . ?
C3 C4 Li4 143.72(11) . . ?
Si1 C4 Li4 90.02(8) . . ?
Li2 C4 Li4 67.25(9) . . ?
Li1 C4 Li4 69.76(9) . . ?
C39 Si4 C44 113.20(6) . . ?
C39 Si4 C45 116.46(6) . . ?
C44 Si4 C45 109.65(7) . . ?
C39 Si4 C43 105.15(6) . . ?
C44 Si4 C43 104.98(7) . . ?
C45 Si4 C43 106.40(7) . . ?
C39 Si4 Li1 49.33(6) . . ?
C44 Si4 Li1 117.74(7) . . ?
C45 Si4 Li1 132.16(7) . . ?
C43 Si4 Li1 56.15(6) . . ?
Si2 C5 Li3 82.79(7) . . ?
Si1 C10 Li4 82.37(7) . . ?
C12 C11 C24 118.83(12) . . ?
C12 C11 C2 118.68(11) . . ?
C24 C11 C2 122.43(11) . . ?
C11 C12 C13 121.77(12) . . ?
C18 C13 C12 117.89(12) . . ?
C18 C13 C14 123.20(12) . . ?
C12 C13 C14 118.87(12) . . ?
C13 C14 C17 112.54(12) . . ?
C13 C14 C16 107.91(13) . . ?
C17 C14 C16 108.16(13) . . ?
C13 C14 C15 109.59(13) . . ?
C17 C14 C15 108.99(14) . . ?
C16 C14 C15 109.61(16) . . ?
C24 C19 C18 117.91(12) . . ?
C24 C19 C20 123.09(12) . . ?
C18 C19 C20 118.97(12) . . ?
C13 C18 C19 122.31(12) . . ?
C21 C20 C22 108.35(13) . . ?
C21 C20 C23 107.31(13) . . ?
C22 C20 C23 109.65(14) . . ?
C21 C20 C19 112.39(12) . . ?
C22 C20 C19 108.46(13) . . ?
C23 C20 C19 110.64(12) . . ?
C19 C24 C11 121.27(12) . . ?
C38 C25 C26 118.93(12) . . ?
C38 C25 C3 118.94(11) . . ?
C26 C25 C3 121.99(11) . . ?
C27 C26 C25 121.23(12) . . ?
C26 C27 C32 117.92(12) . . ?
C26 C27 C28 122.57(12) . . ?
C32 C27 C28 119.43(12) . . ?
C31 C28 C30 109.69(16) . . ?
C31 C28 C29 107.92(15) . . ?
C30 C28 C29 108.10(13) . . ?
C31 C28 C27 110.91(13) . . ?
C30 C28 C27 108.01(13) . . ?
C29 C28 C27 112.16(12) . . ?
C33 C32 C27 122.25(12) . . ?
C32 C33 C38 117.90(12) . . ?
C32 C33 C34 122.86(12) . . ?
C38 C33 C34 119.12(12) . . ?
C37 C34 C33 112.90(12) . . ?
C37 C34 C35 108.06(13) . . ?
C33 C34 C35 110.70(12) . . ?
C37 C34 C36 109.06(13) . . ?
C33 C34 C36 107.06(12) . . ?
C35 C34 C36 108.99(13) . . ?
C25 C38 C33 121.69(12) . . ?
C40 C39 Si4 124.49(10) . . ?
C40 C39 Li3 86.59(10) . . ?
Si4 C39 Li3 141.23(9) . . ?
C40 C39 Li4 80.21(10) . . ?
Si4 C39 Li4 125.37(9) . . ?
Li3 C39 Li4 78.10(10) . . ?
C40 C39 Li1 143.26(11) . . ?
Si4 C39 Li1 90.80(8) . . ?
Li3 C39 Li1 67.27(9) . . ?
Li4 C39 Li1 69.77(9) . . ?
C39 C40 C63 122.48(11) . . ?
C39 C40 C41 122.49(11) . . ?
C63 C40 C41 114.81(10) . . ?
C39 C40 Li4 64.92(9) . . ?
C63 C40 Li4 132.78(10) . . ?
C41 C40 Li4 73.64(9) . . ?
C39 C40 Li3 59.54(9) . . ?
C63 C40 Li3 158.86(10) . . ?
C41 C40 Li3 69.19(8) . . ?
Li4 C40 Li3 68.25(8) . . ?
C42 C41 C49 123.32(11) . . ?
C42 C41 C40 122.12(11) . . ?
C49 C41 C40 114.46(10) . . ?
C42 C41 Li3 64.16(9) . . ?
C49 C41 Li3 134.95(10) . . ?
C40 C41 Li3 73.73(9) . . ?
C42 C41 Li4 59.82(9) . . ?
C49 C41 Li4 156.78(10) . . ?
C40 C41 Li4 68.86(8) . . ?
Li3 C41 Li4 68.22(8) . . ?
C41 C42 Si3 124.50(10) . . ?
C41 C42 Li4 85.94(10) . . ?
Si3 C42 Li4 139.11(9) . . ?
C41 C42 Li3 81.30(10) . . ?
Si3 C42 Li3 128.10(9) . . ?
Li4 C42 Li3 78.27(10) . . ?
C41 C42 Li2 142.86(11) . . ?
Si3 C42 Li2 91.93(8) . . ?
Li4 C42 Li2 67.09(9) . . ?
Li3 C42 Li2 68.94(9) . . ?
Si4 C43 Li1 83.24(7) . . ?
Si3 C48 Li2 83.36(7) . . ?
C62 C49 C50 119.20(12) . . ?
C62 C49 C41 118.68(11) . . ?
C50 C49 C41 122.08(11) . . ?
C51 C50 C49 120.88(12) . . ?
C50 C51 C56 118.16(12) . . ?
C50 C51 C52 122.73(12) . . ?
C56 C51 C52 119.08(11) . . ?
C55 C52 C54 108.16(13) . . ?
C55 C52 C53 108.03(13) . . ?
C54 C52 C53 109.90(14) . . ?
C55 C52 C51 112.12(11) . . ?
C54 C52 C51 110.11(12) . . ?
C53 C52 C51 108.49(12) . . ?
C57 C56 C51 122.24(12) . . ?
C56 C57 C62 117.85(12) . . ?
C56 C57 C58 122.97(12) . . ?
C62 C57 C58 119.15(12) . . ?
C61 C58 C60 108.41(13) . . ?
C61 C58 C57 109.88(12) . . ?
C60 C58 C57 112.46(12) . . ?
C61 C58 C59 109.47(13) . . ?
C60 C58 C59 108.57(13) . . ?
C57 C58 C59 108.01(11) . . ?
C49 C62 C57 121.65(12) . . ?
C64 C63 C79 119.36(12) . . ?
C64 C63 C40 118.09(11) . . ?
C79 C63 C40 122.39(12) . . ?
C65 C64 C63 121.73(12) . . ?
C64 C65 C70 117.42(13) . . ?
C64 C65 C66 121.36(13) . . ?
C70 C65 C66 121.11(13) . . ?
C69 C66 C68 109.50(15) . . ?
C69 C66 C67 108.26(15) . . ?
C68 C66 C67 107.67(15) . . ?
C69 C66 C65 111.45(14) . . ?
C68 C66 C65 107.88(12) . . ?
C67 C66 C65 112.00(12) . . ?
C65 C70 C71 122.63(13) . . ?
C79 C71 C70 117.95(13) . . ?
C79 C71 C72 122.36(13) . . ?
C70 C71 C72 119.69(13) . . ?
C73 C72 C74 111.9(2) . . ?
C77 C72 C71 109.3(4) . . ?
C73 C72 C71 110.11(15) . . ?
C74 C72 C71 109.18(16) . . ?
C77 C72 C78 118.2(8) . . ?
C71 C72 C78 108.7(4) . . ?
C73 C72 C75 107.57(18) . . ?
C74 C72 C75 105.87(17) . . ?
C71 C72 C75 112.14(13) . . ?
C77 C72 C76 108.9(6) . . ?
C71 C72 C76 110.1(3) . . ?
C78 C72 C76 101.4(6) . . ?
C63 C79 C71 120.84(13) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.044


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

data_int_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1976855'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H70 B2 Cl2 Si2'
_chemical_formula_weight         819.76

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.0043(7)
_cell_length_b                   20.4730(12)
_cell_length_c                   20.6672(12)
_cell_angle_alpha                101.047(3)
_cell_angle_beta                 90.377(3)
_cell_angle_gamma                91.410(3)
_cell_volume                     4983.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8497
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.527813
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91559
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.054
_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       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.004
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             26326
_reflns_number_gt                20417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+5.9684P] 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         26310
_refine_ls_number_parameters     1071
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.034
_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
Cl1 Cl -0.31936(7) 0.68566(5) 0.36726(5) 0.0257(2) Uani 1 1 d . . . . .
Cl2 Cl -0.19781(9) 0.55240(5) 0.41234(6) 0.0390(3) Uani 1 1 d . . . . .
Cl3 Cl 0.30092(9) 0.44858(6) 0.08196(6) 0.0402(3) Uani 1 1 d . . . . .
Cl4 Cl 0.16594(7) 0.32116(5) 0.13081(5) 0.0232(2) Uani 1 1 d . . . . .
Si1 Si -0.11789(9) 0.69099(6) 0.50583(5) 0.0274(3) Uani 1 1 d . . . . .
Si2 Si -0.14318(9) 0.75858(6) 0.24643(5) 0.0274(3) Uani 1 1 d . . . . .
Si3 Si 0.33654(8) 0.26036(5) 0.25912(5) 0.0209(2) Uani 1 1 d . . . . .
Si4 Si 0.36499(9) 0.30653(7) -0.00790(5) 0.0298(3) Uani 1 1 d . . . . .
C1 C -0.1254(3) 0.76808(18) 0.34188(17) 0.0190(8) Uani 1 1 d . . . . .
C2 C -0.0028(3) 0.76566(18) 0.36225(17) 0.0170(8) Uani 1 1 d . . . . .
C3 C 0.0171(3) 0.71932(18) 0.39927(18) 0.0171(8) Uani 1 1 d . . . . .
C4 C -0.0862(3) 0.67702(19) 0.41145(18) 0.0194(8) Uani 1 1 d . . . . .
C5 C -0.0755(4) 0.7768(2) 0.5470(2) 0.0399(11) Uani 1 1 d . . . . .
H5A H -0.089853 0.782592 0.594325 0.060 Uiso 1 1 calc R U . . .
H5B H -0.118495 0.808978 0.528242 0.060 Uiso 1 1 calc R U . . .
H5C H 0.004106 0.784254 0.540048 0.060 Uiso 1 1 calc R U . . .
C6 C -0.0348(3) 0.6322(2) 0.5447(2) 0.0379(11) Uani 1 1 d . . . . .
H6A H -0.057253 0.635320 0.590649 0.057 Uiso 1 1 calc R U . . .
H6B H 0.044633 0.643828 0.543142 0.057 Uiso 1 1 calc R U . . .
H6C H -0.048469 0.586554 0.520523 0.057 Uiso 1 1 calc R U . . .
C7 C -0.2698(3) 0.6836(3) 0.5247(2) 0.0416(12) Uani 1 1 d . . . . .
H7A H -0.279200 0.688052 0.572395 0.062 Uiso 1 1 calc R U . . .
H7B H -0.299598 0.640072 0.502311 0.062 Uiso 1 1 calc R U . . .
H7C H -0.310110 0.718875 0.509227 0.062 Uiso 1 1 calc R U . . .
C8 C -0.1849(3) 0.83062(19) 0.3774(2) 0.0252(9) Uani 1 1 d . . . . .
C9 C -0.2969(3) 0.8431(2) 0.3584(2) 0.0374(12) Uani 1 1 d . . . . .
H9 H -0.335175 0.813914 0.323623 0.045 Uiso 1 1 calc R U . . .
C10 C -0.3468(4) 0.9001(2) 0.3932(3) 0.0464(13) Uani 1 1 d . . . . .
H10 H -0.419690 0.909913 0.380334 0.056 Uiso 1 1 calc R U . . .
C11 C -0.2957(4) 0.9424(3) 0.4450(3) 0.0525(14) Uani 1 1 d . . . . .
H11 H -0.333320 0.980116 0.467808 0.063 Uiso 1 1 calc R U . . .
C12 C -0.1889(4) 0.9297(2) 0.4635(2) 0.0477(12) Uani 1 1 d . . . . .
H12 H -0.152500 0.958948 0.498957 0.057 Uiso 1 1 calc R U . . .
C13 C -0.1351(3) 0.8747(2) 0.4306(2) 0.0321(10) Uani 1 1 d . . . . .
H13 H -0.062082 0.866361 0.444460 0.039 Uiso 1 1 calc R U . . .
C14 C -0.2695(3) 0.7073(3) 0.2158(2) 0.0554(16) Uani 1 1 d . . . . .
H14A H -0.281675 0.708303 0.169033 0.083 Uiso 1 1 calc R U . . .
H14B H -0.334308 0.725276 0.241064 0.083 Uiso 1 1 calc R U . . .
H14C H -0.259022 0.661264 0.221015 0.083 Uiso 1 1 calc R U . . .
C15 C -0.1536(5) 0.8417(3) 0.2226(3) 0.0691(17) Uani 1 1 d . . . . .
H15A H -0.166680 0.835737 0.174970 0.104 Uiso 1 1 calc R U . . .
H15B H -0.083952 0.867383 0.234381 0.104 Uiso 1 1 calc R U . . .
H15C H -0.215575 0.865708 0.246021 0.104 Uiso 1 1 calc R U . . .
C16 C -0.0267(4) 0.7170(3) 0.1974(2) 0.0592(17) Uani 1 1 d . . . . .
H16A H -0.042193 0.714568 0.150323 0.089 Uiso 1 1 calc R U . . .
H16B H -0.019323 0.671987 0.206177 0.089 Uiso 1 1 calc R U . . .
H16C H 0.042737 0.742686 0.209709 0.089 Uiso 1 1 calc R U . . .
C17 C 0.0854(3) 0.80547(19) 0.33531(17) 0.0184(8) Uani 1 1 d . . . . .
C18 C 0.0745(3) 0.87232(19) 0.33298(19) 0.0234(9) Uani 1 1 d . . . . .
H18 H 0.009230 0.894288 0.350156 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1565(3) 0.90815(19) 0.30621(19) 0.0275(9) Uani 1 1 d . . . . .
C20 C 0.1483(4) 0.9829(2) 0.3071(2) 0.0399(11) Uani 1 1 d . . . . .
C21 C 0.0421(4) 1.0120(2) 0.3395(3) 0.0583(15) Uani 1 1 d . . . . .
H21A H 0.042505 1.060038 0.340643 0.087 Uiso 1 1 calc R U . . .
H21B H 0.038386 1.003610 0.384573 0.087 Uiso 1 1 calc R U . . .
H21C H -0.022848 0.990920 0.314093 0.087 Uiso 1 1 calc R U . . .
C22 C 0.1534(4) 0.9954(2) 0.2361(2) 0.0499(13) Uani 1 1 d . . . . .
H22A H 0.150090 1.043291 0.236722 0.075 Uiso 1 1 calc R U . . .
H22B H 0.090140 0.972396 0.210427 0.075 Uiso 1 1 calc R U . . .
H22C H 0.223183 0.978456 0.215807 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2494(4) 1.0195(2) 0.3469(3) 0.0528(14) Uani 1 1 d . . . . .
H23A H 0.244167 1.067519 0.349093 0.079 Uiso 1 1 calc R U . . .
H23B H 0.318749 1.003863 0.325144 0.079 Uiso 1 1 calc R U . . .
H23C H 0.249014 1.010062 0.391676 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2498(3) 0.8739(2) 0.27861(19) 0.0259(9) Uani 1 1 d . . . . .
H24 H 0.306011 0.897261 0.259423 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2621(3) 0.80719(19) 0.27860(18) 0.0209(8) Uani 1 1 d . . . . .
C26 C 0.3613(3) 0.7671(2) 0.24658(19) 0.0244(9) Uani 1 1 d . . . . .
C27 C 0.3186(3) 0.7156(2) 0.1876(2) 0.0420(12) Uani 1 1 d . . . . .
H27A H 0.380626 0.688561 0.168202 0.063 Uiso 1 1 calc R U . . .
H27B H 0.286461 0.738410 0.154592 0.063 Uiso 1 1 calc R U . . .
H27C H 0.261490 0.686815 0.202215 0.063 Uiso 1 1 calc R U . . .
C28 C 0.4487(3) 0.8119(2) 0.2217(2) 0.0368(11) Uani 1 1 d . . . . .
H28A H 0.509845 0.784756 0.201263 0.055 Uiso 1 1 calc R U . . .
H28B H 0.477744 0.845266 0.258772 0.055 Uiso 1 1 calc R U . . .
H28C H 0.414324 0.834337 0.189025 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4165(3) 0.7313(2) 0.2962(2) 0.0315(10) Uani 1 1 d . . . . .
H29A H 0.478681 0.705457 0.275225 0.047 Uiso 1 1 calc R U . . .
H29B H 0.361820 0.701261 0.311221 0.047 Uiso 1 1 calc R U . . .
H29C H 0.444477 0.764103 0.334084 0.047 Uiso 1 1 calc R U . . .
C30 C 0.1805(3) 0.77366(18) 0.30826(17) 0.0184(8) Uani 1 1 d . . . . .
H30 H 0.189812 0.728103 0.310080 0.022 Uiso 1 1 calc R U . . .
C31 C 0.1283(3) 0.71176(18) 0.43040(17) 0.0178(8) Uani 1 1 d . . . . .
C32 C 0.1894(3) 0.76885(19) 0.45978(18) 0.0221(8) Uani 1 1 d . . . . .
H32 H 0.157607 0.811261 0.461976 0.027 Uiso 1 1 calc R U . . .
C33 C 0.2964(3) 0.7650(2) 0.48607(19) 0.0275(9) Uani 1 1 d . . . . .
C34 C 0.3601(4) 0.8298(2) 0.5162(2) 0.0372(11) Uani 1 1 d . . . . .
C35 C 0.2976(5) 0.8660(3) 0.5751(2) 0.0646(17) Uani 1 1 d . . . . .
H35A H 0.335826 0.908650 0.592611 0.097 Uiso 1 1 calc R U . . .
H35B H 0.294867 0.838781 0.609206 0.097 Uiso 1 1 calc R U . . .
H35C H 0.221557 0.874101 0.561532 0.097 Uiso 1 1 calc R U . . .
C36 C 0.3687(4) 0.8742(2) 0.4647(2) 0.0445(12) Uani 1 1 d . . . . .
H36A H 0.415285 0.913731 0.482215 0.067 Uiso 1 1 calc R U . . .
H36B H 0.294076 0.887979 0.454376 0.067 Uiso 1 1 calc R U . . .
H36C H 0.402224 0.849462 0.424590 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4801(4) 0.8162(3) 0.5357(4) 0.095(3) Uani 1 1 d . . . . .
H37A H 0.522063 0.858464 0.548007 0.142 Uiso 1 1 calc R U . . .
H37B H 0.516046 0.788176 0.498225 0.142 Uiso 1 1 calc R U . . .
H37C H 0.478476 0.793249 0.573137 0.142 Uiso 1 1 calc R U . . .
C38 C 0.3392(3) 0.7025(2) 0.4825(2) 0.0302(10) Uani 1 1 d . . . . .
H38 H 0.412516 0.699175 0.498869 0.036 Uiso 1 1 calc R U . . .
C39 C 0.2800(3) 0.6441(2) 0.4560(2) 0.0269(9) Uani 1 1 d . . . . .
C40 C 0.3327(3) 0.5766(2) 0.4535(2) 0.0370(11) Uani 1 1 d . . . . .
C41 C 0.4347(4) 0.5717(3) 0.4075(3) 0.0565(15) Uani 1 1 d . . . . .
H41A H 0.469435 0.528594 0.405526 0.085 Uiso 1 1 calc R U . . .
H41B H 0.488759 0.607590 0.424661 0.085 Uiso 1 1 calc R U . . .
H41C H 0.410303 0.575940 0.363159 0.085 Uiso 1 1 calc R U . . .
C42 C 0.2531(4) 0.5188(2) 0.4263(3) 0.0516(14) Uani 1 1 d . . . . .
H42A H 0.289291 0.476699 0.427636 0.077 Uiso 1 1 calc R U . . .
H42B H 0.233114 0.520540 0.380597 0.077 Uiso 1 1 calc R U . . .
H42C H 0.185661 0.521976 0.453023 0.077 Uiso 1 1 calc R U . . .
C43 C 0.3694(4) 0.5699(2) 0.5231(3) 0.0523(14) Uani 1 1 d . . . . .
H43A H 0.397365 0.525187 0.522088 0.078 Uiso 1 1 calc R U . . .
H43B H 0.305710 0.577333 0.552830 0.078 Uiso 1 1 calc R U . . .
H43C H 0.428595 0.603081 0.538974 0.078 Uiso 1 1 calc R U . . .
C44 C 0.1740(3) 0.64995(19) 0.43030(19) 0.0219(8) Uani 1 1 d . . . . .
H44 H 0.131809 0.610759 0.412248 0.026 Uiso 1 1 calc R U . . .
C45 C -0.0227(3) 0.5616(2) 0.3245(2) 0.0283(9) Uani 1 1 d . . . . .
C46 C 0.0458(4) 0.5926(2) 0.2856(2) 0.0399(11) Uani 1 1 d . . . . .
H46 H 0.052009 0.639787 0.294509 0.048 Uiso 1 1 calc R U . . .
C47 C 0.1060(4) 0.5573(3) 0.2342(3) 0.0604(15) Uani 1 1 d . . . . .
H47 H 0.151403 0.580496 0.208116 0.072 Uiso 1 1 calc R U . . .
C48 C 0.1001(4) 0.4889(3) 0.2207(3) 0.0599(15) Uani 1 1 d . . . . .
H48 H 0.141768 0.464346 0.185772 0.072 Uiso 1 1 calc R U . . .
C49 C 0.0328(4) 0.4566(3) 0.2589(3) 0.0534(14) Uani 1 1 d . . . . .
H49 H 0.028137 0.409349 0.249990 0.064 Uiso 1 1 calc R U . . .
C50 C -0.0277(4) 0.4914(2) 0.3097(3) 0.0429(12) Uani 1 1 d . . . . .
H50 H -0.073601 0.467869 0.335210 0.051 Uiso 1 1 calc R U . . .
C51 C 0.4005(3) 0.32388(18) 0.08689(17) 0.0171(8) Uani 1 1 d . . . . .
C52 C 0.4983(3) 0.28138(18) 0.10155(17) 0.0165(8) Uani 1 1 d . . . . .
C53 C 0.4726(3) 0.23921(17) 0.14219(17) 0.0154(8) Uani 1 1 d . . . . .
C54 C 0.3499(3) 0.24052(17) 0.16350(17) 0.0164(7) Uani 1 1 d . . . . .
C55 C 0.3243(4) 0.1820(2) 0.2910(2) 0.0449(12) Uani 1 1 d . . . . .
H55A H 0.311455 0.192372 0.338643 0.067 Uiso 1 1 calc R U . . .
H55B H 0.393248 0.157391 0.282345 0.067 Uiso 1 1 calc R U . . .
H55C H 0.261593 0.154866 0.269018 0.067 Uiso 1 1 calc R U . . .
C56 C 0.2140(3) 0.3134(2) 0.2867(2) 0.0390(11) Uani 1 1 d . . . . .
H56A H 0.205774 0.318135 0.334470 0.059 Uiso 1 1 calc R U . . .
H56B H 0.146246 0.292264 0.264419 0.059 Uiso 1 1 calc R U . . .
H56C H 0.225833 0.357403 0.275471 0.059 Uiso 1 1 calc R U . . .
C57 C 0.4567(3) 0.3097(3) 0.3022(2) 0.0444(13) Uani 1 1 d . . . . .
H57A H 0.446071 0.316370 0.349967 0.067 Uiso 1 1 calc R U . . .
H57B H 0.461681 0.353082 0.288755 0.067 Uiso 1 1 calc R U . . .
H57C H 0.525610 0.285769 0.290573 0.067 Uiso 1 1 calc R U . . .
C58 C 0.2805(3) 0.17764(18) 0.13217(18) 0.0188(8) Uani 1 1 d . . . . .
C59 C 0.1704(3) 0.16747(18) 0.15452(19) 0.0218(8) Uani 1 1 d . . . . .
H59 H 0.140518 0.197771 0.190427 0.026 Uiso 1 1 calc R U . . .
C60 C 0.1074(3) 0.1122(2) 0.1228(2) 0.0307(9) Uani 1 1 d . . . . .
H60 H 0.034277 0.105412 0.137904 0.037 Uiso 1 1 calc R U . . .
C61 C 0.1471(3) 0.0674(2) 0.0705(2) 0.0339(10) Uani 1 1 d . . . . .
H61 H 0.102469 0.030167 0.049932 0.041 Uiso 1 1 calc R U . . .
C62 C 0.2532(3) 0.0775(2) 0.0484(2) 0.0354(10) Uani 1 1 d . . . . .
H62 H 0.281731 0.047021 0.012148 0.042 Uiso 1 1 calc R U . . .
C63 C 0.3190(3) 0.13215(19) 0.07868(19) 0.0253(8) Uani 1 1 d . . . . .
H63 H 0.391558 0.138399 0.062456 0.030 Uiso 1 1 calc R U . . .
C64 C 0.5557(3) 0.19873(18) 0.17062(18) 0.0174(8) Uani 1 1 d . . . . .
C65 C 0.5388(3) 0.1320(2) 0.17351(19) 0.0238(9) Uani 1 1 d . . . . .
H65 H 0.470682 0.110340 0.156991 0.029 Uiso 1 1 calc R U . . .
C67 C 0.7164(3) 0.12959(19) 0.22609(19) 0.0240(9) Uani 1 1 d . . . . .
H67 H 0.771057 0.105844 0.244921 0.029 Uiso 1 1 calc R U . . .
C66 C 0.6182(3) 0.09595(19) 0.1998(2) 0.0271(9) Uani 1 1 d D . . . .
C68 C 0.6014(3) 0.0212(2) 0.1987(2) 0.0396(11) Uani 1 1 d D U . . .
C69A C 0.4890(6) -0.0071(3) 0.1673(5) 0.067(3) Uani 0.752(7) 1 d D U P A 1
H69A H 0.482275 0.002884 0.122991 0.101 Uiso 0.752(7) 1 calc R U P A 1
H69B H 0.485492 -0.055470 0.164541 0.101 Uiso 0.752(7) 1 calc R U P A 1
H69C H 0.427855 0.013221 0.194596 0.101 Uiso 0.752(7) 1 calc R U P A 1
C70A C 0.6095(6) 0.0053(3) 0.2659(3) 0.0455(18) Uani 0.752(7) 1 d D U P A 1
H70A H 0.598429 -0.042769 0.263037 0.068 Uiso 0.752(7) 1 calc R U P A 1
H70B H 0.683333 0.019160 0.284883 0.068 Uiso 0.752(7) 1 calc R U P A 1
H70C H 0.552133 0.029011 0.293909 0.068 Uiso 0.752(7) 1 calc R U P A 1
C71A C 0.6947(6) -0.0165(3) 0.1545(3) 0.053(2) Uani 0.752(7) 1 d D U P A 1
H71A H 0.689961 -0.006329 0.110172 0.079 Uiso 0.752(7) 1 calc R U P A 1
H71B H 0.767979 -0.002119 0.174003 0.079 Uiso 0.752(7) 1 calc R U P A 1
H71C H 0.684223 -0.064569 0.151901 0.079 Uiso 0.752(7) 1 calc R U P A 1
C69B C 0.4989(14) 0.0195(9) 0.2470(10) 0.059(6) Uani 0.248(7) 1 d D U P A 2
H69D H 0.519719 0.043711 0.291190 0.088 Uiso 0.248(7) 1 calc R U P A 2
H69E H 0.434945 0.040519 0.230512 0.088 Uiso 0.248(7) 1 calc R U P A 2
H69F H 0.479117 -0.026811 0.248947 0.088 Uiso 0.248(7) 1 calc R U P A 2
C70B C 0.6949(14) -0.0061(9) 0.2371(10) 0.052(5) Uani 0.248(7) 1 d D U P A 2
H70D H 0.703987 0.022252 0.280838 0.078 Uiso 0.248(7) 1 calc R U P A 2
H70E H 0.674949 -0.051602 0.241819 0.078 Uiso 0.248(7) 1 calc R U P A 2
H70F H 0.764881 -0.006090 0.212967 0.078 Uiso 0.248(7) 1 calc R U P A 2
C71B C 0.575(2) -0.0145(8) 0.1315(7) 0.064(7) Uani 0.248(7) 1 d D U P A 2
H71D H 0.564333 -0.062157 0.131585 0.096 Uiso 0.248(7) 1 calc R U P A 2
H71E H 0.506075 0.002669 0.115988 0.096 Uiso 0.248(7) 1 calc R U P A 2
H71F H 0.635994 -0.007981 0.102083 0.096 Uiso 0.248(7) 1 calc R U P A 2
C72 C 0.7361(3) 0.19630(19) 0.22541(18) 0.0189(8) Uani 1 1 d . . . . .
C73 C 0.8413(3) 0.2351(2) 0.25449(19) 0.0242(9) Uani 1 1 d . . . . .
C74 C 0.8993(3) 0.2658(2) 0.2005(2) 0.0317(10) Uani 1 1 d . . . . .
H74A H 0.965258 0.291986 0.219332 0.048 Uiso 1 1 calc R U . . .
H74B H 0.847563 0.294813 0.183288 0.048 Uiso 1 1 calc R U . . .
H74C H 0.921871 0.230206 0.164629 0.048 Uiso 1 1 calc R U . . .
C75 C 0.9246(3) 0.1907(2) 0.2809(2) 0.0339(11) Uani 1 1 d . . . . .
H75A H 0.990632 0.217454 0.298652 0.051 Uiso 1 1 calc R U . . .
H75B H 0.946718 0.154960 0.244964 0.051 Uiso 1 1 calc R U . . .
H75C H 0.889805 0.171323 0.315841 0.051 Uiso 1 1 calc R U . . .
C76 C 0.8094(3) 0.2905(2) 0.3117(2) 0.0373(11) Uani 1 1 d . . . . .
H76A H 0.876871 0.314940 0.330772 0.056 Uiso 1 1 calc R U . . .
H76B H 0.771404 0.270981 0.345579 0.056 Uiso 1 1 calc R U . . .
H76C H 0.759598 0.321176 0.295483 0.056 Uiso 1 1 calc R U . . .
C77 C 0.6551(3) 0.23011(18) 0.19668(17) 0.0192(8) Uani 1 1 d . . . . .
H77 H 0.668232 0.275677 0.194871 0.023 Uiso 1 1 calc R U . . .
C78 C 0.6082(3) 0.28315(18) 0.06777(18) 0.0178(8) Uani 1 1 d . . . . .
C79 C 0.6586(3) 0.22391(18) 0.04189(17) 0.0209(8) Uani 1 1 d . . . . .
H79 H 0.621222 0.183147 0.044823 0.025 Uiso 1 1 calc R U . . .
C80 C 0.7624(3) 0.22195(19) 0.01161(19) 0.0243(9) Uani 1 1 d . . . . .
C81 C 0.8131(3) 0.1539(2) -0.0148(2) 0.0294(9) Uani 1 1 d . . . . .
C82 C 0.8184(3) 0.1142(2) 0.0403(2) 0.0356(10) Uani 1 1 d . . . . .
H82A H 0.853806 0.071683 0.024012 0.053 Uiso 1 1 calc R U . . .
H82B H 0.742768 0.105928 0.054883 0.053 Uiso 1 1 calc R U . . .
H82C H 0.862073 0.139558 0.077359 0.053 Uiso 1 1 calc R U . . .
C83 C 0.9317(4) 0.1605(3) -0.0401(3) 0.073(2) Uani 1 1 d . . . . .
H83A H 0.962403 0.116127 -0.053752 0.110 Uiso 1 1 calc R U . . .
H83B H 0.978481 0.186503 -0.004825 0.110 Uiso 1 1 calc R U . . .
H83C H 0.930073 0.183096 -0.077763 0.110 Uiso 1 1 calc R U . . .
C84 C 0.7384(4) 0.1155(2) -0.0702(2) 0.0523(14) Uani 1 1 d . . . . .
H84A H 0.769275 0.071559 -0.086514 0.078 Uiso 1 1 calc R U . . .
H84B H 0.734780 0.140209 -0.106314 0.078 Uiso 1 1 calc R U . . .
H84C H 0.663298 0.110003 -0.053380 0.078 Uiso 1 1 calc R U . . .
C85 C 0.8143(3) 0.28202(19) 0.00789(19) 0.0244(8) Uani 1 1 d . . . . .
H85 H 0.885500 0.281661 -0.011942 0.029 Uiso 1 1 calc R U . . .
C86 C 0.7664(3) 0.34342(19) 0.03209(19) 0.0219(8) Uani 1 1 d . . . . .
C87 C 0.8288(3) 0.40790(19) 0.0266(2) 0.0273(9) Uani 1 1 d . . . . .
C88 C 0.9405(3) 0.4111(2) 0.0647(3) 0.0515(15) Uani 1 1 d . . . . .
H88A H 0.979151 0.453687 0.063869 0.077 Uiso 1 1 calc R U . . .
H88B H 0.987000 0.374470 0.043888 0.077 Uiso 1 1 calc R U . . .
H88C H 0.926209 0.407323 0.110468 0.077 Uiso 1 1 calc R U . . .
C89 C 0.8506(4) 0.4093(2) -0.0462(2) 0.0439(12) Uani 1 1 d . . . . .
H89A H 0.891738 0.450427 -0.049573 0.066 Uiso 1 1 calc R U . . .
H89B H 0.779447 0.407459 -0.070011 0.066 Uiso 1 1 calc R U . . .
H89C H 0.894698 0.370854 -0.065442 0.066 Uiso 1 1 calc R U . . .
C90 C 0.7634(3) 0.4700(2) 0.0558(2) 0.0364(10) Uani 1 1 d . . . . .
H90A H 0.806237 0.509969 0.050529 0.055 Uiso 1 1 calc R U . . .
H90B H 0.750696 0.470930 0.102732 0.055 Uiso 1 1 calc R U . . .
H90C H 0.691631 0.468648 0.032661 0.055 Uiso 1 1 calc R U . . .
C91 C 0.6616(3) 0.34264(18) 0.06128(17) 0.0193(8) Uani 1 1 d . . . . .
H91 H 0.626139 0.383544 0.076974 0.023 Uiso 1 1 calc R U . . .
C92 C 0.4860(3) 0.44326(19) 0.1636(2) 0.0257(9) Uani 1 1 d . . . . .
C93 C 0.5584(3) 0.4154(2) 0.2022(2) 0.0339(10) Uani 1 1 d . . . . .
H93 H 0.559547 0.368262 0.196463 0.041 Uiso 1 1 calc R U . . .
C94 C 0.6294(4) 0.4527(3) 0.2486(2) 0.0529(14) Uani 1 1 d . . . . .
H94 H 0.676697 0.431397 0.274734 0.063 Uiso 1 1 calc R U . . .
C95 C 0.6310(5) 0.5217(3) 0.2568(3) 0.0616(15) Uani 1 1 d . . . . .
H95 H 0.680449 0.548281 0.287722 0.074 Uiso 1 1 calc R U . . .
C96 C 0.5591(5) 0.5508(3) 0.2191(3) 0.0619(16) Uani 1 1 d . . . . .
H96 H 0.558907 0.597926 0.224477 0.074 Uiso 1 1 calc R U . . .
C97 C 0.4884(4) 0.5133(2) 0.1743(3) 0.0428(12) Uani 1 1 d . . . . .
H97 H 0.439348 0.534952 0.149518 0.051 Uiso 1 1 calc R U . . .
C98 C 0.2137(3) 0.3128(3) -0.0272(2) 0.0486(14) Uani 1 1 d . . . . .
H98A H 0.202487 0.304819 -0.075111 0.073 Uiso 1 1 calc R U . . .
H98B H 0.188608 0.357464 -0.007818 0.073 Uiso 1 1 calc R U . . .
H98C H 0.170670 0.279565 -0.008783 0.073 Uiso 1 1 calc R U . . .
C99 C 0.4016(4) 0.2197(2) -0.0459(2) 0.0407(12) Uani 1 1 d . . . . .
H99A H 0.385575 0.211884 -0.093395 0.061 Uiso 1 1 calc R U . . .
H99B H 0.357331 0.188243 -0.025752 0.061 Uiso 1 1 calc R U . . .
H99C H 0.481006 0.213420 -0.038649 0.061 Uiso 1 1 calc R U . . .
C100 C 0.4486(3) 0.3639(3) -0.0498(2) 0.0445(13) Uani 1 1 d . . . . .
H10A H 0.432142 0.353812 -0.097209 0.067 Uiso 1 1 calc R U . . .
H10B H 0.528111 0.358098 -0.042328 0.067 Uiso 1 1 calc R U . . .
H10C H 0.429369 0.410065 -0.031793 0.067 Uiso 1 1 calc R U . . .
B1 B -0.1769(3) 0.7100(2) 0.3727(2) 0.0196(9) Uani 1 1 d . . . . .
B2 B -0.0905(3) 0.6015(2) 0.3809(2) 0.0228(10) Uani 1 1 d . . . . .
B3 B 0.3061(3) 0.2963(2) 0.12719(19) 0.0160(9) Uani 1 1 d . . . . .
B4 B 0.4063(4) 0.4011(2) 0.1129(2) 0.0239(10) Uani 1 1 d . . . . .


_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
Cl1 B1 1.766(4) . ?
Cl2 B2 1.813(4) . ?
Cl3 B4 1.801(4) . ?
Cl4 B3 1.768(4) . ?
Si1 C5 1.857(5) . ?
Si1 C6 1.873(4) . ?
Si1 C7 1.876(4) . ?
Si1 C4 1.958(4) . ?
Si2 C16 1.858(4) . ?
Si2 C14 1.859(5) . ?
Si2 C15 1.867(5) . ?
Si2 C1 1.955(4) . ?
Si3 C55 1.850(4) . ?
Si3 C57 1.861(4) . ?
Si3 C56 1.876(4) . ?
Si3 C54 1.948(4) . ?
Si4 C99 1.865(5) . ?
Si4 C100 1.866(5) . ?
Si4 C98 1.870(4) . ?
Si4 C51 1.965(4) . ?
C1 C2 1.533(5) . ?
C1 C8 1.543(5) . ?
C1 B1 1.569(5) . ?
C2 C3 1.353(5) . ?
C2 C17 1.495(5) . ?
C3 C31 1.502(5) . ?
C3 C4 1.544(5) . ?
C4 B2 1.553(6) . ?
C4 B1 1.587(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.402(6) . ?
C8 C9 1.441(5) . ?
C9 C10 1.398(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.388(5) . ?
C17 C30 1.394(5) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C24 1.403(5) . ?
C19 C20 1.532(6) . ?
C20 C21 1.525(6) . ?
C20 C22 1.539(6) . ?
C20 C23 1.555(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 C30 1.394(5) . ?
C25 C26 1.542(5) . ?
C26 C27 1.527(6) . ?
C26 C29 1.528(5) . ?
C26 C28 1.532(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C31 C44 1.391(5) . ?
C31 C32 1.397(5) . ?
C32 C33 1.402(5) . ?
C32 H32 0.9500 . ?
C33 C38 1.379(6) . ?
C33 C34 1.537(6) . ?
C34 C35 1.513(7) . ?
C34 C36 1.528(6) . ?
C34 C37 1.539(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.392(6) . ?
C38 H38 0.9500 . ?
C39 C44 1.392(5) . ?
C39 C40 1.526(6) . ?
C40 C42 1.520(6) . ?
C40 C43 1.533(6) . ?
C40 C41 1.549(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C45 C46 1.378(6) . ?
C45 C50 1.411(6) . ?
C45 B2 1.540(6) . ?
C46 C47 1.383(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.373(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.540(5) . ?
C51 B3 1.567(5) . ?
C51 B4 1.569(6) . ?
C52 C53 1.347(5) . ?
C52 C78 1.500(5) . ?
C53 C64 1.499(5) . ?
C53 C54 1.540(5) . ?
C54 C58 1.546(5) . ?
C54 B3 1.580(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.392(5) . ?
C58 C59 1.426(5) . ?
C59 C60 1.396(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.373(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(6) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.388(5) . ?
C64 C77 1.396(5) . ?
C65 C66 1.389(5) . ?
C65 H65 0.9500 . ?
C67 C72 1.383(5) . ?
C67 C66 1.404(5) . ?
C67 H67 0.9500 . ?
C66 C68 1.535(5) . ?
C68 C71B 1.469(13) . ?
C68 C70A 1.489(7) . ?
C68 C69A 1.544(7) . ?
C68 C70B 1.545(12) . ?
C68 C71A 1.570(7) . ?
C68 C69B 1.594(12) . ?
C69A H69A 0.9800 . ?
C69A H69B 0.9800 . ?
C69A H69C 0.9800 . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72 C77 1.399(5) . ?
C72 C73 1.532(5) . ?
C73 C76 1.532(6) . ?
C73 C75 1.534(5) . ?
C73 C74 1.544(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 0.9500 . ?
C78 C79 1.384(5) . ?
C78 C91 1.392(5) . ?
C79 C80 1.396(5) . ?
C79 H79 0.9500 . ?
C80 C85 1.380(5) . ?
C80 C81 1.538(5) . ?
C81 C82 1.520(5) . ?
C81 C84 1.531(6) . ?
C81 C83 1.532(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.400(5) . ?
C85 H85 0.9500 . ?
C86 C91 1.401(5) . ?
C86 C87 1.525(5) . ?
C87 C90 1.535(6) . ?
C87 C89 1.535(6) . ?
C87 C88 1.543(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91 0.9500 . ?
C92 C93 1.380(5) . ?
C92 C97 1.407(6) . ?
C92 B4 1.536(6) . ?
C93 C94 1.380(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.391(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.378(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.361(7) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Si1 C6 107.4(2) . . ?
C5 Si1 C7 104.6(2) . . ?
C6 Si1 C7 110.9(2) . . ?
C5 Si1 C4 110.49(18) . . ?
C6 Si1 C4 109.41(19) . . ?
C7 Si1 C4 113.81(17) . . ?
C16 Si2 C14 104.9(2) . . ?
C16 Si2 C15 105.5(3) . . ?
C14 Si2 C15 108.9(3) . . ?
C16 Si2 C1 114.88(18) . . ?
C14 Si2 C1 111.37(18) . . ?
C15 Si2 C1 110.8(2) . . ?
C55 Si3 C57 107.7(2) . . ?
C55 Si3 C56 109.5(2) . . ?
C57 Si3 C56 103.5(2) . . ?
C55 Si3 C54 109.94(18) . . ?
C57 Si3 C54 113.73(17) . . ?
C56 Si3 C54 112.27(17) . . ?
C99 Si4 C100 107.5(2) . . ?
C99 Si4 C98 105.3(2) . . ?
C100 Si4 C98 109.6(2) . . ?
C99 Si4 C51 109.99(18) . . ?
C100 Si4 C51 110.17(19) . . ?
C98 Si4 C51 113.97(17) . . ?
C2 C1 C8 113.8(3) . . ?
C2 C1 B1 100.6(3) . . ?
C8 C1 B1 104.3(3) . . ?
C2 C1 Si2 111.8(2) . . ?
C8 C1 Si2 110.2(2) . . ?
B1 C1 Si2 115.8(3) . . ?
C3 C2 C17 124.7(3) . . ?
C3 C2 C1 113.6(3) . . ?
C17 C2 C1 121.2(3) . . ?
C2 C3 C31 123.5(3) . . ?
C2 C3 C4 114.7(3) . . ?
C31 C3 C4 121.7(3) . . ?
C3 C4 B2 119.0(3) . . ?
C3 C4 B1 99.2(3) . . ?
B2 C4 B1 106.1(3) . . ?
C3 C4 Si1 110.2(2) . . ?
B2 C4 Si1 110.3(3) . . ?
B1 C4 Si1 111.5(2) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 118.2(4) . . ?
C13 C8 C1 121.8(3) . . ?
C9 C8 C1 120.0(4) . . ?
C10 C9 C8 117.2(5) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C11 C10 C9 123.2(5) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 122.0(4) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C30 118.2(3) . . ?
C18 C17 C2 122.8(3) . . ?
C30 C17 C2 118.9(3) . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C24 117.9(3) . . ?
C18 C19 C20 122.3(3) . . ?
C24 C19 C20 119.8(3) . . ?
C21 C20 C19 112.6(3) . . ?
C21 C20 C22 109.4(4) . . ?
C19 C20 C22 109.5(4) . . ?
C21 C20 C23 108.0(4) . . ?
C19 C20 C23 108.5(4) . . ?
C22 C20 C23 108.8(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C19 121.7(3) . . ?
C25 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C24 C25 C30 118.7(3) . . ?
C24 C25 C26 123.3(3) . . ?
C30 C25 C26 118.0(3) . . ?
C27 C26 C29 109.1(4) . . ?
C27 C26 C28 107.9(3) . . ?
C29 C26 C28 108.9(3) . . ?
C27 C26 C25 108.9(3) . . ?
C29 C26 C25 110.1(3) . . ?
C28 C26 C25 111.8(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C17 121.5(3) . . ?
C25 C30 H30 119.3 . . ?
C17 C30 H30 119.3 . . ?
C44 C31 C32 118.5(3) . . ?
C44 C31 C3 122.5(3) . . ?
C32 C31 C3 119.0(3) . . ?
C31 C32 C33 121.5(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C38 C33 C32 117.5(4) . . ?
C38 C33 C34 123.6(3) . . ?
C32 C33 C34 118.8(4) . . ?
C35 C34 C36 108.9(4) . . ?
C35 C34 C33 109.5(4) . . ?
C36 C34 C33 109.2(3) . . ?
C35 C34 C37 110.9(5) . . ?
C36 C34 C37 106.9(4) . . ?
C33 C34 C37 111.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 C39 123.1(4) . . ?
C33 C38 H38 118.4 . . ?
C39 C38 H38 118.4 . . ?
C38 C39 C44 117.6(4) . . ?
C38 C39 C40 120.3(3) . . ?
C44 C39 C40 122.0(4) . . ?
C42 C40 C39 112.5(3) . . ?
C42 C40 C43 108.5(4) . . ?
C39 C40 C43 109.6(4) . . ?
C42 C40 C41 107.6(4) . . ?
C39 C40 C41 108.6(3) . . ?
C43 C40 C41 110.1(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C44 C39 121.7(4) . . ?
C31 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
C46 C45 C50 116.5(4) . . ?
C46 C45 B2 121.9(4) . . ?
C50 C45 B2 121.7(4) . . ?
C45 C46 C47 122.4(4) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C48 C47 C46 120.2(5) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 118.7(5) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C50 C49 C48 121.3(5) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C45 121.0(4) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C52 C51 B3 100.2(3) . . ?
C52 C51 B4 119.3(3) . . ?
B3 C51 B4 105.8(3) . . ?
C52 C51 Si4 110.8(2) . . ?
B3 C51 Si4 111.5(2) . . ?
B4 C51 Si4 108.8(2) . . ?
C53 C52 C78 123.9(3) . . ?
C53 C52 C51 114.1(3) . . ?
C78 C52 C51 121.8(3) . . ?
C52 C53 C64 124.5(3) . . ?
C52 C53 C54 114.1(3) . . ?
C64 C53 C54 121.2(3) . . ?
C53 C54 C58 114.0(3) . . ?
C53 C54 B3 99.9(3) . . ?
C58 C54 B3 104.0(3) . . ?
C53 C54 Si3 111.7(2) . . ?
C58 C54 Si3 111.8(2) . . ?
B3 C54 Si3 114.8(2) . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si3 C56 H56A 109.5 . . ?
Si3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si3 C57 H57A 109.5 . . ?
Si3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 117.9(3) . . ?
C63 C58 C54 121.8(3) . . ?
C59 C58 C54 120.2(3) . . ?
C60 C59 C58 118.9(4) . . ?
C60 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
C61 C60 C59 122.5(4) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C60 C61 C62 118.7(4) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C61 C62 C63 120.6(4) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C58 C63 C62 121.4(4) . . ?
C58 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C65 C64 C77 118.0(3) . . ?
C65 C64 C53 123.8(3) . . ?
C77 C64 C53 118.2(3) . . ?
C64 C65 C66 122.2(3) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C72 C67 C66 121.9(3) . . ?
C72 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
C65 C66 C67 117.9(3) . . ?
C65 C66 C68 121.6(3) . . ?
C67 C66 C68 120.5(3) . . ?
C71B C68 C66 110.5(8) . . ?
C70A C68 C66 112.0(4) . . ?
C70A C68 C69A 108.4(5) . . ?
C66 C68 C69A 113.0(4) . . ?
C71B C68 C70B 118.0(11) . . ?
C66 C68 C70B 111.8(7) . . ?
C70A C68 C71A 108.9(4) . . ?
C66 C68 C71A 108.0(4) . . ?
C69A C68 C71A 106.4(5) . . ?
C71B C68 C69B 111.7(12) . . ?
C66 C68 C69B 102.4(7) . . ?
C70B C68 C69B 101.1(10) . . ?
C68 C69A H69A 109.5 . . ?
C68 C69A H69B 109.5 . . ?
H69A C69A H69B 109.5 . . ?
C68 C69A H69C 109.5 . . ?
H69A C69A H69C 109.5 . . ?
H69B C69A H69C 109.5 . . ?
C68 C70A H70A 109.5 . . ?
C68 C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C68 C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C68 C71A H71A 109.5 . . ?
C68 C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C68 C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C68 C69B H69D 109.5 . . ?
C68 C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C68 C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?
C68 C70B H70D 109.5 . . ?
C68 C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C68 C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C68 C71B H71D 109.5 . . ?
C68 C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C68 C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C67 C72 C77 118.1(3) . . ?
C67 C72 C73 123.6(3) . . ?
C77 C72 C73 118.3(3) . . ?
C72 C73 C76 109.5(3) . . ?
C72 C73 C75 112.3(3) . . ?
C76 C73 C75 108.0(3) . . ?
C72 C73 C74 109.3(3) . . ?
C76 C73 C74 109.6(3) . . ?
C75 C73 C74 108.2(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C64 C77 C72 121.8(3) . . ?
C64 C77 H77 119.1 . . ?
C72 C77 H77 119.1 . . ?
C79 C78 C91 118.5(3) . . ?
C79 C78 C52 119.3(3) . . ?
C91 C78 C52 122.2(3) . . ?
C78 C79 C80 122.3(3) . . ?
C78 C79 H79 118.8 . . ?
C80 C79 H79 118.8 . . ?
C85 C80 C79 117.4(3) . . ?
C85 C80 C81 123.8(3) . . ?
C79 C80 C81 118.8(3) . . ?
C82 C81 C84 108.5(4) . . ?
C82 C81 C83 107.7(3) . . ?
C84 C81 C83 109.8(4) . . ?
C82 C81 C80 109.5(3) . . ?
C84 C81 C80 109.1(3) . . ?
C83 C81 C80 112.2(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C80 C85 C86 122.8(3) . . ?
C80 C85 H85 118.6 . . ?
C86 C85 H85 118.6 . . ?
C85 C86 C91 117.5(3) . . ?
C85 C86 C87 120.0(3) . . ?
C91 C86 C87 122.5(3) . . ?
C86 C87 C90 112.5(3) . . ?
C86 C87 C89 109.5(3) . . ?
C90 C87 C89 108.0(3) . . ?
C86 C87 C88 108.8(3) . . ?
C90 C87 C88 108.1(4) . . ?
C89 C87 C88 109.9(3) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C78 C91 C86 121.3(3) . . ?
C78 C91 H91 119.3 . . ?
C86 C91 H91 119.3 . . ?
C93 C92 C97 115.7(4) . . ?
C93 C92 B4 122.6(4) . . ?
C97 C92 B4 121.7(4) . . ?
C92 C93 C94 123.2(4) . . ?
C92 C93 H93 118.4 . . ?
C94 C93 H93 118.4 . . ?
C93 C94 C95 119.4(5) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 120.3 . . ?
C96 C95 C94 118.5(5) . . ?
C96 C95 H95 120.7 . . ?
C94 C95 H95 120.7 . . ?
C97 C96 C95 121.3(5) . . ?
C97 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
C96 C97 C92 121.9(4) . . ?
C96 C97 H97 119.1 . . ?
C92 C97 H97 119.1 . . ?
Si4 C98 H98A 109.5 . . ?
Si4 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
Si4 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Si4 C99 H99A 109.5 . . ?
Si4 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
Si4 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si4 C100 H10A 109.5 . . ?
Si4 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
Si4 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C1 B1 C4 111.8(3) . . ?
C1 B1 Cl1 124.4(3) . . ?
C4 B1 Cl1 123.8(3) . . ?
C45 B2 C4 130.2(4) . . ?
C45 B2 Cl2 113.8(3) . . ?
C4 B2 Cl2 115.8(3) . . ?
C51 B3 C54 111.7(3) . . ?
C51 B3 Cl4 125.5(3) . . ?
C54 B3 Cl4 122.8(3) . . ?
C92 B4 C51 129.9(3) . . ?
C92 B4 Cl3 113.8(3) . . ?
C51 B4 Cl3 116.3(3) . . ?

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.075


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
####################################################################### 
# 
# 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_sad_c2c_a
_database_code_depnum_ccdc_archive 'CCDC 1976854'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Institut fuer Anorganische Chemie
Germany
;
_audit_update_record             
;
2020-01-10 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H93 B Si2'
_chemical_formula_weight         845.30

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

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

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

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

_cell_length_a                   17.5775(17)
_cell_length_b                   21.320(2)
_cell_length_c                   16.318(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.605(2)
_cell_angle_gamma                90
_cell_volume                     5560.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9639
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.98

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76308
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_full        25.068
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4929
_reflns_number_gt                4156
_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A pentane molecule was found disordered over a special position and
modeled over two positions in PART-1 with the DSR programme
using SIMU and RIGU restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1401P)²+6.0168P] 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         4929
_refine_ls_number_parameters     357
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2018
_refine_ls_wR_factor_gt          0.1854
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.32131(4) 0.37519(3) 0.74208(4) 0.0265(2) Uani 1 1 d . . . . .
C1 C 0.42907(13) 0.39551(10) 0.75408(14) 0.0245(5) Uani 1 1 d . . . . .
B1 B 0.500000 0.35125(16) 0.750000 0.0255(7) Uani 1 2 d S T P . .
C2 C 0.45831(13) 0.45444(10) 0.75494(13) 0.0226(5) Uani 1 1 d . . . . .
C003 C 0.40232(13) 0.56232(10) 0.70206(13) 0.0240(5) Uani 1 1 d . . . . .
H003 H 0.414251 0.556601 0.650879 0.029 Uiso 1 1 calc R U . . .
C3 C 0.32139(16) 0.36041(12) 0.85511(16) 0.0336(5) Uani 1 1 d . . . . .
H00P H 0.264449 0.350481 0.847704 0.050 Uiso 1 1 calc R U . . .
H00Q H 0.341272 0.397946 0.892706 0.050 Uiso 1 1 calc R U . . .
H00R H 0.358486 0.325060 0.884143 0.050 Uiso 1 1 calc R U . . .
C6 C 0.42012(13) 0.51407(10) 0.76500(13) 0.0225(5) Uani 1 1 d . . . . .
C5 C 0.28407(16) 0.30242(11) 0.67183(16) 0.0354(6) Uani 1 1 d . . . . .
H00A H 0.285323 0.309117 0.612996 0.053 Uiso 1 1 calc R U . . .
H00C H 0.226705 0.292936 0.663355 0.053 Uiso 1 1 calc R U . . .
H00F H 0.320725 0.267209 0.702477 0.053 Uiso 1 1 calc R U . . .
C4 C 0.24291(15) 0.43775(12) 0.68288(17) 0.0373(6) Uani 1 1 d . . . . .
H00G H 0.245595 0.447976 0.625592 0.056 Uiso 1 1 calc R U . . .
H4 H 0.255433 0.475344 0.720813 0.056 Uiso 1 1 calc R U . . .
H00I H 0.186658 0.422703 0.671241 0.056 Uiso 1 1 calc R U . . .
C8 C 0.36926(12) 0.57886(10) 0.85421(13) 0.0233(5) Uani 1 1 d . . . . .
C7 C 0.40323(13) 0.52326(10) 0.84124(14) 0.0228(5) Uani 1 1 d . . . . .
H7 H 0.415401 0.490662 0.884559 0.027 Uiso 1 1 calc R U . . .
C9 C 0.35173(14) 0.59142(10) 0.93778(14) 0.0257(5) Uani 1 1 d . . . . .
C10 C 0.40959(17) 0.64347(13) 0.99372(16) 0.0395(6) Uani 1 1 d . . . . .
H00V H 0.399284 0.681697 0.957299 0.059 Uiso 1 1 calc R U . . .
H00W H 0.467958 0.630457 1.012846 0.059 Uiso 1 1 calc R U . . .
H00X H 0.398702 0.651718 1.046944 0.059 Uiso 1 1 calc R U . . .
C13 C 0.35177(14) 0.62608(10) 0.78921(14) 0.0265(5) Uani 1 1 d . . . . .
H13 H 0.328449 0.664469 0.797497 0.032 Uiso 1 1 calc R U . . .
C12 C 0.26040(15) 0.61160(13) 0.90839(16) 0.0351(6) Uani 1 1 d . . . . .
H00J H 0.250888 0.651511 0.875819 0.053 Uiso 1 1 calc R U . . .
H00K H 0.248679 0.616720 0.961699 0.053 Uiso 1 1 calc R U . . .
H00L H 0.223273 0.579481 0.868873 0.053 Uiso 1 1 calc R U . . .
C11 C 0.36655(16) 0.53312(12) 0.99710(15) 0.0344(6) Uani 1 1 d . . . . .
H00M H 0.329200 0.499376 0.962310 0.052 Uiso 1 1 calc R U . . .
H00N H 0.355091 0.543085 1.049508 0.052 Uiso 1 1 calc R U . . .
H00O H 0.424836 0.519540 1.017497 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3196(3) 0.73062(14) 0.6682(2) 0.0628(10) Uani 1 1 d . . . . .
H01A H 0.306348 0.761631 0.619878 0.094 Uiso 1 1 calc R U . . .
H01B H 0.365732 0.746183 0.722851 0.094 Uiso 1 1 calc R U . . .
H01C H 0.270230 0.723614 0.680486 0.094 Uiso 1 1 calc R U . . .
C20 C 0.51536(14) 0.24425(10) 0.68469(14) 0.0272(5) Uani 1 1 d . . . . .
H20 H 0.527628 0.266476 0.641181 0.033 Uiso 1 1 calc R U . . .
C21 C 0.51320(13) 0.17915(10) 0.68171(14) 0.0268(5) Uani 1 1 d . . . . .
C22 C 0.52409(15) 0.14129(10) 0.60718(15) 0.0299(5) Uani 1 1 d . . . . .
C23 C 0.54427(17) 0.18346(12) 0.54290(16) 0.0363(6) Uani 1 1 d . . . . .
H00S H 0.550321 0.157661 0.496264 0.054 Uiso 1 1 calc R U . . .
H00T H 0.596628 0.206040 0.576744 0.054 Uiso 1 1 calc R U . . .
H00U H 0.498784 0.213681 0.514541 0.054 Uiso 1 1 calc R U . . .
C24 C 0.59582(17) 0.09400(12) 0.64868(18) 0.0398(6) Uani 1 1 d . . . . .
H00Y H 0.601254 0.069473 0.600608 0.060 Uiso 1 1 calc R U . . .
H00Z H 0.583847 0.065791 0.689257 0.060 Uiso 1 1 calc R U . . .
H010 H 0.648183 0.116524 0.682699 0.060 Uiso 1 1 calc R U . . .
C25 C 0.44246(18) 0.10658(14) 0.55206(18) 0.0456(7) Uani 1 1 d . . . . .
H014 H 0.397560 0.137092 0.522770 0.068 Uiso 1 1 calc R U . . .
H015 H 0.427888 0.079628 0.592038 0.068 Uiso 1 1 calc R U . . .
H016 H 0.449637 0.080783 0.506076 0.068 Uiso 1 1 calc R U . . .
C26 C 0.500000 0.14782(14) 0.750000 0.0274(7) Uani 1 2 d S T P . .
H26 H 0.500001 0.103262 0.750000 0.033 Uiso 1 2 calc R U P . .
C15 C 0.34537(17) 0.66886(12) 0.63921(16) 0.0368(6) Uani 1 1 d . . . . .
C14 C 0.36747(14) 0.61862(10) 0.71257(14) 0.0264(5) Uani 1 1 d . . . . .
C18 C 0.27193(18) 0.64407(16) 0.55507(17) 0.0494(8) Uani 1 1 d . . . . .
H017 H 0.256701 0.675222 0.506673 0.074 Uiso 1 1 calc R U . . .
H018 H 0.223840 0.636264 0.569337 0.074 Uiso 1 1 calc R U . . .
H019 H 0.288352 0.604889 0.535455 0.074 Uiso 1 1 calc R U . . .
C19 C 0.500000 0.27834(14) 0.750000 0.0266(7) Uani 1 2 d S T P . .
C17 C 0.42007(19) 0.68167(12) 0.61600(18) 0.0425(6) Uani 1 1 d . . . . .
H011 H 0.437891 0.642387 0.598158 0.064 Uiso 1 1 calc R U . . .
H012 H 0.466435 0.699057 0.668873 0.064 Uiso 1 1 calc R U . . .
H013 H 0.403578 0.711749 0.566165 0.064 Uiso 1 1 calc R U . . .
C105 C -0.1171(11) 0.5539(8) 0.1474(13) 0.058(5) Uani 0.338(5) 1 d D U P A -1
H10A H -0.161072 0.548399 0.168894 0.087 Uiso 0.338(5) 1 calc R U P A -1
H10B H -0.077961 0.518577 0.167772 0.087 Uiso 0.338(5) 1 calc R U P A -1
H10C H -0.142394 0.555515 0.081372 0.087 Uiso 0.338(5) 1 calc R U P A -1
C104 C -0.0742(8) 0.6097(5) 0.1817(8) 0.073(3) Uani 0.338(5) 1 d D U P A -1
H10D H -0.115821 0.641954 0.178622 0.087 Uiso 0.338(5) 1 calc R U P A -1
H10E H -0.048258 0.623480 0.141271 0.087 Uiso 0.338(5) 1 calc R U P A -1
C103 C -0.0115(11) 0.6088(6) 0.2703(9) 0.096(5) Uani 0.338(5) 1 d D U P A -1
H10F H 0.031388 0.638201 0.268382 0.115 Uiso 0.338(5) 1 calc R U P A -1
H10G H -0.037488 0.630566 0.305824 0.115 Uiso 0.338(5) 1 calc R U P A -1
C102 C 0.0343(9) 0.5617(6) 0.3261(10) 0.089(4) Uani 0.338(5) 1 d D U P A -1
H12A H 0.004065 0.551010 0.363617 0.107 Uiso 0.338(5) 1 calc R U P A -1
H12B H 0.027321 0.525174 0.286164 0.107 Uiso 0.338(5) 1 calc R U P A -1
C101 C 0.1150(11) 0.5618(11) 0.3828(11) 0.084(5) Uani 0.338(5) 1 d D U P A -1
H10H H 0.136750 0.604706 0.389889 0.101 Uiso 0.338(5) 1 calc R U P A -1
H10I H 0.146245 0.535117 0.358583 0.101 Uiso 0.338(5) 1 calc R U P A -1
H10J H 0.121391 0.545545 0.441454 0.101 Uiso 0.338(5) 1 calc R U P A -1
C1A C 0.1176(17) 0.5630(16) 0.322(3) 0.059(7) Uani 0.162(5) 1 d D U P A -2
H1AA H 0.090094 0.562661 0.363048 0.071 Uiso 0.162(5) 1 calc R U P A -2
H1AB H 0.175951 0.576313 0.354337 0.071 Uiso 0.162(5) 1 calc R U P A -2
H1AC H 0.115976 0.520808 0.297294 0.071 Uiso 0.162(5) 1 calc R U P A -2
C2A C 0.0761(19) 0.6047(15) 0.251(2) 0.068(5) Uani 0.162(5) 1 d D U P A -2
H2AA H 0.054365 0.581424 0.193566 0.082 Uiso 0.162(5) 1 calc R U P A -2
H2AB H 0.116470 0.636338 0.249116 0.082 Uiso 0.162(5) 1 calc R U P A -2
C3A C 0.007(2) 0.6365(10) 0.261(3) 0.073(4) Uani 0.162(5) 1 d D U P A -2
H3AA H -0.020219 0.663296 0.206710 0.087 Uiso 0.162(5) 1 calc R U P A -2
H3AB H 0.031753 0.664914 0.313164 0.087 Uiso 0.162(5) 1 calc R U P A -2
C4A C -0.057(2) 0.6000(15) 0.272(2) 0.070(4) Uani 0.162(5) 1 d D U P A -2
H4AA H -0.034191 0.580890 0.332421 0.084 Uiso 0.162(5) 1 calc R U P A -2
H4AB H -0.103823 0.627997 0.266674 0.084 Uiso 0.162(5) 1 calc R U P A -2
C5A C -0.088(2) 0.5530(13) 0.207(2) 0.073(6) Uani 0.162(5) 1 d D U P A -2
H5AA H -0.071895 0.562070 0.157473 0.109 Uiso 0.162(5) 1 calc R U P A -2
H5AB H -0.148646 0.551127 0.184396 0.109 Uiso 0.162(5) 1 calc R U P A -2
H5AC H -0.063550 0.512645 0.234570 0.109 Uiso 0.162(5) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C3 1.871(2) . ?
Si1 C4 1.872(3) . ?
Si1 C1 1.872(2) . ?
Si1 C5 1.878(2) . ?
C1 C2 1.355(3) . ?
C1 B1 1.587(3) . ?
B1 C19 1.554(5) . ?
C2 C6 1.478(3) . ?
C2 C2 1.540(4) 2_656 ?
C003 C14 1.390(3) . ?
C003 C6 1.394(3) . ?
C6 C7 1.408(3) . ?
C8 C7 1.383(3) . ?
C8 C13 1.401(3) . ?
C8 C9 1.542(3) . ?
C9 C10 1.525(3) . ?
C9 C11 1.530(3) . ?
C9 C12 1.533(3) . ?
C13 C14 1.397(3) . ?
C16 C15 1.530(4) . ?
C20 C21 1.389(3) . ?
C20 C19 1.406(3) . ?
C21 C26 1.399(3) . ?
C21 C22 1.537(3) . ?
C22 C25 1.530(3) . ?
C22 C23 1.531(3) . ?
C22 C24 1.534(3) . ?
C15 C14 1.531(3) . ?
C15 C18 1.535(4) . ?
C15 C17 1.535(4) . ?
C105 C104 1.395(15) . ?
C104 C103 1.407(13) . ?
C103 C102 1.370(12) . ?
C102 C101 1.332(16) . ?
C1A C2A 1.395(18) . ?
C2A C3A 1.446(16) . ?
C3A C4A 1.449(15) . ?
C4A C5A 1.386(19) . ?

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
C3 Si1 C4 109.09(12) . . ?
C3 Si1 C1 110.52(10) . . ?
C4 Si1 C1 112.61(11) . . ?
C3 Si1 C5 108.65(11) . . ?
C4 Si1 C5 106.21(12) . . ?
C1 Si1 C5 109.61(10) . . ?
C2 C1 B1 104.51(19) . . ?
C2 C1 Si1 125.34(16) . . ?
B1 C1 Si1 129.51(16) . . ?
C19 B1 C1 126.49(13) . . ?
C19 B1 C1 126.49(13) . 2_656 ?
C1 B1 C1 107.0(3) . 2_656 ?
C1 C2 C6 127.63(19) . . ?
C1 C2 C2 111.86(12) . 2_656 ?
C6 C2 C2 120.51(11) . 2_656 ?
C14 C003 C6 121.43(19) . . ?
C003 C6 C7 118.90(19) . . ?
C003 C6 C2 121.72(18) . . ?
C7 C6 C2 119.36(18) . . ?
C7 C8 C13 118.22(19) . . ?
C7 C8 C9 122.85(18) . . ?
C13 C8 C9 118.91(19) . . ?
C8 C7 C6 121.19(19) . . ?
C10 C9 C11 108.49(19) . . ?
C10 C9 C12 109.5(2) . . ?
C11 C9 C12 107.83(19) . . ?
C10 C9 C8 109.07(17) . . ?
C11 C9 C8 112.00(18) . . ?
C12 C9 C8 109.94(17) . . ?
C14 C13 C8 122.2(2) . . ?
C21 C20 C19 122.1(2) . . ?
C20 C21 C26 117.4(2) . . ?
C20 C21 C22 122.82(19) . . ?
C26 C21 C22 119.8(2) . . ?
C25 C22 C23 108.0(2) . . ?
C25 C22 C24 109.8(2) . . ?
C23 C22 C24 107.8(2) . . ?
C25 C22 C21 108.90(19) . . ?
C23 C22 C21 112.00(18) . . ?
C24 C22 C21 110.25(18) . . ?
C21 C26 C21 123.0(3) . 2_656 ?
C16 C15 C14 111.81(19) . . ?
C16 C15 C18 109.0(2) . . ?
C14 C15 C18 107.7(2) . . ?
C16 C15 C17 108.5(2) . . ?
C14 C15 C17 110.7(2) . . ?
C18 C15 C17 109.1(2) . . ?
C003 C14 C13 118.03(19) . . ?
C003 C14 C15 119.27(19) . . ?
C13 C14 C15 122.68(19) . . ?
C20 C19 C20 117.7(3) 2_656 . ?
C20 C19 B1 121.13(14) 2_656 . ?
C20 C19 B1 121.13(14) . . ?
C105 C104 C103 117.6(12) . . ?
C102 C103 C104 133.2(13) . . ?
C101 C102 C103 128.4(15) . . ?
C1A C2A C3A 113(2) . . ?
C2A C3A C4A 119.5(17) . . ?
C5A C4A C3A 111.6(19) . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
