# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2022

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

data_DSBZ-EDD
_database_code_depnum_ccdc_archive 'CCDC 2170207'
loop_
_audit_author_name
_audit_author_address
'Daisuke Hashizume'
;RIKEN Center for Emergent Matter Science (CEMS)
Japan
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_DSBZ-EDD            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..        180 Check 
RESPONSE: The great numbers of badly fitted reflections were caused 
by differences in the structure model 
to calculate the intensities of reflections.
The checkCIF software does not incorporate with 
aspherical valence electron density modelings 
used in the EDD analysis.
;
_vrf_PLAT919_DSBZ-EDD            
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          2 Check 
RESPONSE: Due to blinds with the beam stopper.
;
# end Validation Reply Form

_audit_creation_date             '02-May-22 T21:46:39-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H102 Si10, C6 H6'
_chemical_formula_sum            'C58 H108 Si10'
_chemical_formula_weight         1086.34

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   18.1857(3)
_cell_length_b                   30.4174(5)
_cell_length_c                   12.6976(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7023.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    302093
_cell_measurement_theta_min      0.950
_cell_measurement_theta_max      44.440

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0009 0.0002 '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 0.0099 0.0118 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_F_000             2384

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_process_details   
;
 PROCESS-AUTO (1998).
 Automatic Data Acquisition and Processing Package
 for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.30241
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  Si(111)
_diffrn_source                   'SPring-8 BL02B1 beamline'
_diffrn_measurement_device_type  'Large cylindrical IP camera'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            162824
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.953
_diffrn_reflns_theta_max         17.602
_diffrn_reflns_theta_full        10.454
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             29319
_reflns_number_gt                23210
_reflns_threshold_expression     'I > 3σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    SIR2004
_computing_structure_refinement  'XD2016, Volkov et al, (2016)'
_computing_molecular_graphics    'XD2016, Volkov et al, (2016)'
_computing_publication_material  'XD2016, Volkov et al, (2016)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
        ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
        calc w2 = 1/[σ²(Fo²)]
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23210
_refine_ls_number_parameters     996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0478
_refine_ls_goodness_of_fit_ref   3.178
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_symmetry_multiplicity
Si(1) Si 0.349742(5) 0.214588(3) 0.230542(9) 0.014 Uani 1 8
Si(2) Si 0.589771(5) 0.183899(4) 0.079628(11) 0.02 Uani 0.9775 8
Si(3) Si 0.440921(5) 0.162286(4) -0.048349(10) 0.019 Uani 0.9775 8
Si(2B) Si 0.5904 0.1843 0.108 0.018 Uani 0.0225 8
Si(3B) Si 0.4631 0.1589 -0.051 0.018 Uani 0.0225 8
Si(4) Si 0.380667(6) 0.154693(4) 0.541166(10) 0.02 Uani 1 8
Si(5) Si 0.248075(6) 0.104668(4) 0.419436(13) 0.026 Uani 1 8
C(9) C 0.485036(16) 0.178865(12) 0.08150(3) 0.015 Uani 0.9775 8
C(10) C 0.61757(2) 0.238739(17) 0.02576(4) 0.026 Uani 0.9775 8
C(11) C 0.63591(2) 0.140638(19) -0.00331(5) 0.031 Uani 0.9775 8
C(12) C 0.62527(3) 0.17982(3) 0.21736(6) 0.039 Uani 0.9775 8
C(13) C 0.48114(3) 0.19427(2) -0.16085(4) 0.028 Uani 0.9775 8
C(14) C 0.33997(2) 0.17342(3) -0.04196(5) 0.035 Uani 0.9775 8
C(15) C 0.45210(3) 0.10213(2) -0.07764(5) 0.031 Uani 0.9775 8
C(9B) C 0.4934 0.1777 0.0855 0.014 Uani 0.0225 8
C(10B) C 0.6195 0.2376 0.0469 0.025 Uani 0.0225 8
C(11B) C 0.6463 0.1391 0.048 0.03 Uani 0.0225 8
C(12B) C 0.6086 0.1868 0.252 0.037 Uani 0.0225 8
C(13B) C 0.4758 0.2035 -0.1504 0.028 Uani 0.0225 8
C(14B) C 0.5286 0.1133 -0.0794 0.034 Uani 0.0225 8
C(15B) C 0.3669 0.1376 -0.0602 0.031 Uani 0.0225 8
C(1) C 0.25305(2) 0.200844(16) 0.22600(4) 0.02 Uani 1 8
C(2) C 0.19205(2) 0.227313(18) 0.23750(4) 0.022 Uani 1 8
C(3) C 0.405091(18) 0.162730(12) 0.24517(3) 0.014 Uani 1 8
C(4) C 0.458459(18) 0.149523(13) 0.17021(3) 0.015 Uani 1 8
C(5) C 0.48868(2) 0.107012(14) 0.17629(4) 0.017 Uani 1 8
C(6) C 0.46951(2) 0.077181(14) 0.25470(4) 0.017 Uani 1 8
C(7) C 0.41809(2) 0.091016(14) 0.32976(4) 0.018 Uani 1 8
C(8) C 0.385000(19) 0.132579(13) 0.32666(3) 0.015 Uani 1 8
C(16) C 0.50419(2) 0.031385(14) 0.26235(5) 0.023 Uani 1 8
C(17) C 0.55616(4) 0.03052(2) 0.35761(7) 0.044 Uani 1 8
C(18) C 0.54850(3) 0.019587(19) 0.16293(6) 0.037 Uani 1 8
C(19) C 0.44423(3) -0.003694(17) 0.27615(7) 0.04 Uani 1 8
C(20) C 0.330435(18) 0.143186(12) 0.41334(3) 0.017 Uani 1 8
C(21) C 0.45570(3) 0.19467(2) 0.51121(5) 0.033 Uani 1 8
C(22) C 0.42674(3) 0.10586(2) 0.60315(5) 0.033 Uani 1 8
C(23) C 0.31297(3) 0.17938(3) 0.63522(5) 0.039 Uani 1 8
C(24) C 0.23483(3) 0.07575(2) 0.29043(7) 0.039 Uani 1 8
C(25) C 0.16353(3) 0.13721(2) 0.45176(6) 0.036 Uani 1 8
C(26) C 0.25732(3) 0.06116(2) 0.52384(7) 0.043 Uani 1 8
C(31) C 0.25 0 0.80229(16) 0.048 Uani 1 4
C(32) C 0.26260(5) 0.03864(4) 0.85697(14) 0.049 Uani 1 8
C(33) C 0.26236(6) 0.03905(4) 0.96573(15) 0.052 Uani 1 8
C(34) C 0.25 0 1.02118(18) 0.054 Uani 1 4
H(9) H 0.464062 0.211913 0.099422 0.035(4) Uiso 0.9775 8
H(10A) H 0.595206 0.263992 0.073415 0.053(4) Uiso 0.9775 8
H(10B) H 0.597545 0.242058 -0.052148 0.054(4) Uiso 0.9775 8
H(10C) H 0.675652 0.241209 0.025459 0.059(4) Uiso 0.9775 8
H(11A) H 0.611885 0.140342 -0.079279 0.047(4) Uiso 0.9775 8
H(11B) H 0.629093 0.109391 0.03215 0.061(4) Uiso 0.9775 8
H(11C) H 0.692653 0.147904 -0.010276 0.049(4) Uiso 0.9775 8
H(12A) H 0.680397 0.190995 0.219671 0.069(5) Uiso 0.9775 8
H(12B) H 0.623295 0.14664 0.242487 0.052(4) Uiso 0.9775 8
H(12C) H 0.592622 0.199461 0.267903 0.055(4) Uiso 0.9775 8
H(13A) H 0.451749 0.187054 -0.230747 0.062(4) Uiso 0.9775 8
H(13B) H 0.537134 0.185653 -0.170719 0.068(5) Uiso 0.9775 8
H(13C) H 0.477021 0.228336 -0.144692 0.069(5) Uiso 0.9775 8
H(14A) H 0.314397 0.161796 -0.111525 0.047(4) Uiso 0.9775 8
H(14B) H 0.330712 0.207625 -0.033795 0.050(5) Uiso 0.9775 8
H(14C) H 0.317332 0.156738 0.023671 0.045(4) Uiso 0.9775 8
H(15A) H 0.429255 0.083406 -0.015398 0.061(4) Uiso 0.9775 8
H(15B) H 0.508711 0.094594 -0.085207 0.047(3) Uiso 0.9775 8
H(15C) H 0.424645 0.094414 -0.148827 0.049(3) Uiso 0.9775 8
H(9B) H 0.469558 0.210628 0.095685 0.017 Uiso 0.0225 8
H(10D) H 0.661451 0.249624 0.085878 0.038 Uiso 0.0225 8
H(10E) H 0.578538 0.258501 0.049391 0.038 Uiso 0.0225 8
H(10F) H 0.633756 0.232549 -0.026542 0.038 Uiso 0.0225 8
H(11D) H 0.625041 0.130779 -0.019794 0.045 Uiso 0.0225 8
H(11E) H 0.646184 0.113583 0.095405 0.045 Uiso 0.0225 8
H(11F) H 0.696932 0.149237 0.037896 0.045 Uiso 0.0225 8
H(12D) H 0.582809 0.162632 0.287211 0.055 Uiso 0.0225 8
H(12E) H 0.590941 0.21493 0.279913 0.055 Uiso 0.0225 8
H(12F) H 0.661544 0.184173 0.264719 0.055 Uiso 0.0225 8
H(13D) H 0.474617 0.190823 -0.2213 0.042 Uiso 0.0225 8
H(13E) H 0.523348 0.217907 -0.138812 0.042 Uiso 0.0225 8
H(13F) H 0.436234 0.225131 -0.143146 0.042 Uiso 0.0225 8
H(14D) H 0.503743 0.090674 -0.12114 0.051 Uiso 0.0225 8
H(14E) H 0.545832 0.100537 -0.013008 0.051 Uiso 0.0225 8
H(14F) H 0.570679 0.124818 -0.119004 0.051 Uiso 0.0225 8
H(15D) H 0.348895 0.141223 -0.132394 0.046 Uiso 0.0225 8
H(15E) H 0.335272 0.154116 -0.01177 0.046 Uiso 0.0225 8
H(15F) H 0.366199 0.106416 -0.041192 0.046 Uiso 0.0225 8
H(1) H 0.241226 0.166459 0.211753 0.026(4) Uiso 1 8
H(2) H 0.138932 0.211907 0.226346 0.033(4) Uiso 1 8
H(5) H 0.528429 0.097097 0.11738 0.026(3) Uiso 1 8
H(7) H 0.403236 0.068622 0.392569 0.031(3) Uiso 1 8
H(17A) H 0.597814 0.054486 0.347552 0.064(5) Uiso 1 8
H(17B) H 0.58086 -0.0009 0.363866 0.066(5) Uiso 1 8
H(17C) H 0.526279 0.037448 0.427243 0.072(6) Uiso 1 8
H(18A) H 0.51364 0.02093 0.096207 0.048(4) Uiso 1 8
H(18B) H 0.570154 -0.012574 0.170596 0.048(4) Uiso 1 8
H(18C) H 0.592216 0.042236 0.153322 0.058(5) Uiso 1 8
H(19A) H 0.41571 0.001886 0.347633 0.062(5) Uiso 1 8
H(19B) H 0.468698 -0.035278 0.277902 0.055(4) Uiso 1 8
H(19C) H 0.406825 -0.001905 0.212374 0.058(4) Uiso 1 8
H(20) H 0.307038 0.175095 0.390422 0.030(4) Uiso 1 8
H(21A) H 0.432588 0.224594 0.484341 0.079(6) Uiso 1 8
H(21B) H 0.490421 0.181514 0.452135 0.053(4) Uiso 1 8
H(21C) H 0.486908 0.200602 0.580176 0.055(4) Uiso 1 8
H(22A) H 0.460188 0.089834 0.54668 0.058(4) Uiso 1 8
H(22B) H 0.386393 0.083773 0.631744 0.072(6) Uiso 1 8
H(22C) H 0.459989 0.116541 0.666659 0.060(4) Uiso 1 8
H(23A) H 0.341298 0.191989 0.701541 0.064(5) Uiso 1 8
H(23B) H 0.275464 0.154956 0.66063 0.073(5) Uiso 1 8
H(23C) H 0.283973 0.20524 0.597875 0.072(5) Uiso 1 8
H(24A) H 0.188295 0.054907 0.295146 0.076(6) Uiso 1 8
H(24B) H 0.281951 0.056643 0.272912 0.089(7) Uiso 1 8
H(24C) H 0.226473 0.099195 0.229955 0.103(8) Uiso 1 8
H(25A) H 0.154829 0.161369 0.393002 0.044(4) Uiso 1 8
H(25B) H 0.170648 0.152907 0.525507 0.054(5) Uiso 1 8
H(25C) H 0.117472 0.115974 0.455613 0.054(5) Uiso 1 8
H(26A) H 0.210385 0.040553 0.522995 0.063(5) Uiso 1 8
H(26B) H 0.261637 0.076404 0.598566 0.055(5) Uiso 1 8
H(26C) H 0.305216 0.042246 0.50982 0.053(4) Uiso 1 8
H(31) H 0.25 0 0.716995 0.073(10) Uiso 1 4
H(32) H 0.272839 0.068783 0.814015 0.082(7) Uiso 1 8
H(33) H 0.271779 0.069525 1.007709 0.067(6) Uiso 1 8
H(34) H 0.25 0 1.106472 0.099(14) Uiso 1 4


loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_333
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_123
Si(1) 0 0 0 0 0 0 0 0 0 0
Si(2) 0.0000049174 -0.0000013061 -0.0000123329 0.0000073823 0.0000005026
0.0000051164 -0.0000151771 0.0000003081 0.0000089628 0.0000028314
Si(3) 0.0000207535 0.000005913 -0.0000545953 -0.0000061945 -0.0000033621
0.0000035379 0.0000114712 0.000006517 -0.0000298955 -0.0000026893
Si(2B) 0 0 0 0 0 0 0 0 0 0
Si(3B) 0 0 0 0 0 0 0 0 0 0
Si(4) 0.0000155149 0.0000031635 0.0001316357 -0.0000087277 -0.0000034375
-0.0000184795 0.0000428456 -0.0000034743 0.0000225854 -0.0000012015
Si(5) 0.000018482 -0.0000016648 0.0001220045 0.0000007213 0.0000060428
0.0000108593 -0.0000484159 -0.000004949 0.0000361993 0.0000203596

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_3333
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
Si(1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Si(2) -0.0000015254 0.000001776 0.0001224815 -0.0000004009 -0.0000008466
0.0000009582 -0.0000088631 0.0000029874 0.0000286018 0.0000011254 0.0000110724
0.0000080321 0.0000020662 -0.0000012276 -0.0000024733
Si(3) -0.0000057942 0.000001739 0.000062721 0.0000010898 -0.0000007476
0.0000004655 -0.0000037919 0.0000001824 0.0000001818 0.0000001291 0.0000017029
-0.0000005037 -0.0000009414 0.0000001433 -0.0000010693
Si(2B) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Si(3B) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Si(4) 0.000002037 0.0000002547 0.0000551522 0.0000018775 0.0000006659
0.0000022673 0.0000037787 -0.0000004225 -0.0000016885 0.0000002443 0.0000022578
-0.0000017241 -0.0000007968 0.0000003167 -0.000001532
Si(5) 0.0000069773 0.0000008803 0.0002165851 -0.0000015518 -0.0000006603
0.0000072257 0.0000370229 -0.000001996 -0.0000418405 0.0000003184 0.0000214436
0.0000052346 -0.0000021418 0.0000016763 -0.0000096418


#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
Si(1) 4.21(7) 0 -0.20(2) -0.13(2) -0.10(2) 0.01(2) -0.089(17) 0.103(18)
0.111(18) 0.045(18) -0.021(18) -0.054(15) -0.041(17) -0.013(15) 0.085(15)
0.198(15) -0.088(14) 0.106(18) -0.038(15) 0.086(16) 0.105(16) 0.003(15)
0.025(14) -0.018(14) 0.130(13) -0.039(13) 1 1 1 1 1 1
Si(2) 3.35(12) 0 0.47(3) -0.03(3) 0.05(3) -0.09(2) 0.07(2) 0.06(2) 0.30(3)
0.06(3) 0.236(19) -0.202(18) -0.017(18) -0.058(19) 0.136(19) 0.12(2) -0.15(2)
0.121(17) -0.029(17) -0.021(16) 0.009(17) -0.071(17) 0.067(18) 0.190(17)
0.011(18) -0.025(19) 1 1 1 1 1 1
Si(3) 2.61(11) 0 0.06(3) 0.16(3) 0.05(3) -0.06(3) 0.14(2) -0.05(2) 0.18(2)
0.42(2) 0.20(2) -0.132(18) -0.072(19) 0.077(18) 0.031(19) -0.002(18) 0.009(18)
0.159(19) -0.018(17) -0.043(18) -0.027(18) -0.077(18) 0.033(17) 0.137(17)
-0.147(16) 0.174(16) 1 1 1 1 1 1
Si(2B) 0.077(3) 0 0.0104(8) -0.0002(8) 0.0008(7) -0.0026(5) 0.0017(5) 0.0012(5)
0.0063(6) 0.0014(6) 0.0054(4) -0.0046(4) -0.0004(4) -0.0015(4) 0.0031(4)
0.0030(5) -0.0034(5) 0.0029(4) -0.0008(4) -0.0005(4) 0.0001(4) -0.0017(4)
0.0015(4) 0.0042(4) 0.0003(4) -0.0006(4) 1 1 1 1 1 1
Si(3B) 0.060(3) 0 0.0019(8) 0.0038(8) 0.0008(7) -0.0015(6) 0.0031(5) -0.0011(6)
0.0040(5) 0.0096(5) 0.0047(5) -0.0030(4) -0.0017(4) 0.0015(4) 0.0007(4)
-0.0001(4) 0.0002(4) 0.0037(4) -0.0005(4) -0.0009(4) -0.0006(4) -0.0020(4)
0.0008(4) 0.0031(4) -0.0036(4) 0.0037(4) 1 1 1 1 1 1
Si(4) 2.33(12) 0 0.06(3) -0.39(3) 0.52(3) 0.21(3) 0.10(2) -0.01(3) -0.02(2)
-0.16(2) 0.27(2) -0.025(19) 0.03(2) -0.122(19) -0.003(19) 0.065(18) -0.179(18)
0.13(2) 0.083(18) -0.016(19) 0.033(18) -0.053(19) 0.046(17) 0.023(17)
-0.089(16) -0.014(16) 1 1 1 1 1 1
Si(5) 3.72(13) 0 -0.78(4) 0.76(4) -0.09(3) -0.22(3) 0.05(2) -0.04(3) -0.09(3)
-0.33(3) 0.32(2) 0.176(18) -0.26(2) 0.03(2) -0.01(2) 0.16(2) -0.07(2) 0.07(2)
-0.003(17) 0.040(18) -0.032(19) 0.084(19) -0.04(2) 0.15(2) -0.05(2) -0.03(2) 1
1 1 1 1 1
C(9) 4.70(4) 0 0.22(4) 0.12(3) -0.12(3) 0.01(3) -0.05(3) 0.13(2) -0.11(3)
-0.10(3) 0.52(3) -0.03(3) 0.02(3) 0.01(3) 0.03(3) -0.10(3) -0.28(3) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(10) 4.16(6) 0 -0.20(3) 0.07(3) 0.30(4) 0.17(3) -0.02(2) 0.01(3) -0.05(2)
0.00(3) 0.51(4) 0.15(3) 0.09(3) 0.08(3) 0.00(3) 0.03(3) 0.10(3) 0 0 0 0 0 0 0 0
0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(11) 3.77(7) 0 0.10(3) 0.17(3) 0.23(4) 0.21(3) -0.07(3) 0.15(3) -0.13(3)
-0.12(3) 0.40(4) 0.13(3) -0.17(3) -0.07(3) -0.09(3) 0.18(3) 0.09(3) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(12) 3.83(7) 0 -0.07(3) -0.03(3) -0.11(5) 0.04(4) -0.12(3) -0.07(3) 0.15(3)
0.13(3) 0.44(4) -0.20(3) -0.15(4) -0.05(3) 0.13(3) 0.04(3) 0.14(3) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(13) 4.13(6) 0 0.14(3) -0.05(3) 0.13(4) 0.20(3) 0.02(3) 0.07(3) -0.04(2)
-0.05(3) 0.58(4) 0.18(3) -0.05(3) 0.03(3) 0.00(3) -0.12(3) 0.08(3) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(14) 4.31(7) 0 -0.02(3) -0.10(3) -0.03(4) 0.13(3) -0.02(2) 0.12(3) 0.14(3)
-0.07(3) 0.63(4) 0.05(3) 0.08(3) 0.10(3) 0.08(3) 0.17(3) 0.38(4) 0 0 0 0 0 0 0
0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(15) 4.13(7) 0 -0.13(3) -0.06(3) 0.46(5) 0.37(4) -0.16(3) 0.02(3) -0.07(2)
-0.02(3) 0.55(4) -0.03(3) -0.24(3) 0.12(3) -0.10(3) 0.14(3) 0.04(3) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(9B) 0.1082(10) 0 0.0045(10) 0.0027(7) -0.0026(8) 0.0002(7) -0.0010(7)
0.0031(6) -0.0025(6) -0.0020(6) 0.0121(8) -0.0003(8) 0.0005(7) 0.0001(7)
0.0008(7) -0.0021(6) -0.0063(7) 0 0 0 0 0 0 0 0 0 0.957531 0.642388 0.642388
0.642388 0.642388 0.642388
C(10B) 0.0954(14) 0 -0.0046(6) 0.0016(7) 0.0066(10) 0.0036(8) -0.0004(6)
-0.0001(6) -0.0011(5) -0.0002(6) 0.0115(8) 0.0035(7) 0.0022(7) 0.0019(7)
-0.0001(7) 0.0006(6) 0.0024(7) 0 0 0 0 0 0 0 0 0 0.957531 0.642388 0.642388
0.642388 0.642388 0.642388
C(11B) 0.0868(15) 0 0.0023(6) 0.0033(7) 0.0052(10) 0.0045(8) -0.0015(6)
0.0034(7) -0.0030(6) -0.0027(6) 0.0091(8) 0.0030(7) -0.0040(8) -0.0017(7)
-0.0019(7) 0.0040(6) 0.0021(8) 0 0 0 0 0 0 0 0 0 0.957531 0.642388 0.642388
0.642388 0.642388 0.642388
C(12B) 0.0881(16) 0 -0.0018(7) -0.0007(7) -0.0026(11) 0.0007(9) -0.0031(7)
-0.0018(6) 0.0031(6) 0.0029(6) 0.0101(9) -0.0048(8) -0.0035(8) -0.0010(7)
0.0028(7) 0.0010(7) 0.0031(7) 0 0 0 0 0 0 0 0 0 0.957531 0.642388 0.642388
0.642388 0.642388 0.642388
C(13B) 0.0948(15) 0 0.0033(7) -0.0012(6) 0.0031(9) 0.0043(8) 0.0006(7)
0.0010(6) -0.0011(6) -0.0011(6) 0.0133(9) 0.0041(8) -0.0011(7) 0.0006(7)
0.0000(7) -0.0027(6) 0.0019(8) 0 0 0 0 0 0 0 0 0 0.957531 0.642388 0.642388
0.642388 0.642388 0.642388
C(14B) 0.0989(15) 0 -0.0003(7) -0.0023(8) -0.0005(9) 0.0029(7) -0.0004(5)
0.0024(6) 0.0033(7) -0.0017(6) 0.0146(8) 0.0012(7) 0.0019(7) 0.0023(7)
0.0017(7) 0.0038(7) 0.0086(9) 0 0 0 0 0 0 0 0 0 0.957531 0.642388 0.642388
0.642388 0.642388 0.642388
C(15B) 0.0944(15) 0 -0.0033(7) -0.0014(7) 0.0103(10) 0.0082(8) -0.0039(6)
0.0002(6) -0.0020(6) -0.0003(6) 0.0128(9) -0.0006(8) -0.0056(7) 0.0026(7)
-0.0024(7) 0.0032(6) 0.0007(8) 0 0 0 0 0 0 0 0 0 0.957531 0.642388 0.642388
0.642388 0.642388 0.642388
C(1) 4.41(4) 0 0.033(15) -0.009(19) -0.065(15) -0.168(17) 0.046(12) -0.013(14)
0.003(14) -0.033(15) -0.007(16) -0.001(14) 0.054(16) 0.062(13) -0.037(14)
0.205(15) 0.047(14) 0 0 0 0 0 0 0 0 0 0.963404 0.95528 0.95528 0.95528 0.95528
0.95528
C(2) 4.10(4) 0 0.041(17) 0.011(17) 0.031(16) -0.141(16) 0.031(15) 0.013(15)
0.060(14) 0.032(14) 0.014(19) 0.027(14) -0.040(14) 0.048(17) 0.008(17)
0.277(14) -0.004(13) 0 0 0 0 0 0 0 0 0 0.963404 0.95528 0.95528 0.95528 0.95528
0.95528
C(3) 4.14(4) 0 -0.042(15) -0.037(18) 0.071(17) 0.127(15) 0.008(14) -0.006(15)
-0.110(14) 0.086(13) 0.274(17) 0.013(15) -0.006(18) 0.169(16) -0.034(16)
-0.030(15) -0.008(14) 0 0 0 0 0 0 0 0 0 1.0205 0.901787 0.901787 0.901787
0.901787 0.901787
C(4) 3.97(4) 0 -0.053(16) 0.03(2) 0.083(19) 0.147(17) 0.036(14) -0.047(16)
-0.184(15) -0.002(15) 0.307(18) -0.014(16) -0.03(2) 0.171(15) -0.114(17)
0.006(16) 0.027(15) 0 0 0 0 0 0 0 0 0 1.0205 0.901787 0.901787 0.901787
0.901787 0.901787
C(5) 4.13(4) 0 -0.033(16) -0.03(2) 0.05(2) 0.095(18) 0.025(16) 0.023(18)
-0.089(15) -0.010(13) 0.222(19) -0.003(18) 0.021(19) 0.131(17) 0.035(17)
-0.008(14) -0.019(15) 0 0 0 0 0 0 0 0 0 1.0205 0.901787 0.901787 0.901787
0.901787 0.901787
C(6) 3.86(4) 0 -0.062(17) 0.02(2) 0.06(2) 0.104(18) 0.023(15) -0.087(18)
-0.152(15) -0.066(16) 0.291(19) 0.028(17) -0.06(2) 0.180(17) 0.041(18)
-0.039(16) 0.046(16) 0 0 0 0 0 0 0 0 0 1.0205 0.901787 0.901787 0.901787
0.901787 0.901787
C(7) 4.12(4) 0 -0.123(16) 0.06(2) 0.06(2) 0.120(17) -0.007(14) -0.089(18)
-0.113(16) 0.010(15) 0.277(19) -0.016(16) -0.011(19) 0.177(17) -0.004(16)
0.048(15) -0.015(16) 0 0 0 0 0 0 0 0 0 1.0205 0.901787 0.901787 0.901787
0.901787 0.901787
C(8) 4.04(4) 0 0.002(16) 0.045(19) 0.05(2) 0.141(17) -0.040(15) 0.034(16)
-0.137(14) 0.021(14) 0.267(19) -0.043(17) -0.03(2) 0.165(16) 0.021(17)
-0.021(15) -0.022(15) 0 0 0 0 0 0 0 0 0 1.0205 0.901787 0.901787 0.901787
0.901787 0.901787
C(16) 3.93(6) 0 0.17(6) -0.25(7) -0.01(4) 0.00(4) 0.05(4) -0.03(4) 0.05(4)
-0.13(5) 0.72(4) -0.06(4) 0.05(4) 0.01(4) 0.15(5) -0.12(5) -0.64(4) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(17) 3.70(8) 0 0.00(4) -0.07(4) 0.14(7) 0.12(5) -0.09(4) 0.00(4) -0.06(3)
0.20(3) 0.50(4) 0.15(4) -0.12(4) 0.06(4) 0.24(4) 0.01(3) 0.45(4) 0 0 0 0 0 0 0
0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(18) 3.79(7) 0 -0.10(4) 0.06(4) 0.19(7) 0.16(5) -0.22(4) 0.17(4) 0.00(3)
0.20(3) 0.38(4) -0.02(4) -0.02(4) 0.10(4) 0.34(4) 0.04(3) 0.25(4) 0 0 0 0 0 0 0
0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(19) 3.10(8) 0 0.24(4) 0.31(4) -0.17(6) -0.16(4) -0.05(3) 0.19(4) -0.22(3)
0.23(3) 0.44(4) 0.14(4) 0.06(4) -0.25(4) 0.16(4) -0.01(3) 0.33(4) 0 0 0 0 0 0 0
0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(20) 4.60(4) 0 -0.02(5) -0.30(4) -0.03(3) 0.02(3) 0.07(3) 0.04(3) -0.01(3)
0.02(3) 0.43(3) 0.06(3) -0.04(4) -0.06(3) -0.03(3) 0.08(3) -0.29(3) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(21) 4.10(7) 0 0.01(3) -0.19(3) 0.59(4) 0.42(3) -0.07(3) 0.05(3) -0.01(3)
-0.09(3) 0.68(4) 0.09(3) 0.04(3) -0.01(3) 0.09(3) 0.00(3) 0.32(4) 0 0 0 0 0 0 0
0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(22) 4.19(7) 0 0.20(3) 0.04(3) 0.19(4) 0.15(3) -0.02(3) 0.08(3) 0.08(3)
0.02(3) 0.66(4) 0.00(3) -0.05(3) -0.03(3) 0.09(3) 0.12(3) 0.13(4) 0 0 0 0 0 0 0
0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(23) 4.32(7) 0 0.17(3) -0.15(3) 0.08(4) 0.10(3) -0.03(3) 0.06(3) 0.10(3)
-0.09(3) 0.56(4) -0.13(3) -0.09(3) -0.12(3) 0.04(3) 0.10(3) 0.06(4) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(24) 4.00(8) 0 -0.12(3) 0.02(3) -0.32(6) -0.20(4) -0.21(3) -0.20(3) 0.03(3)
0.13(3) 0.50(4) -0.12(4) -0.25(3) -0.06(3) -0.18(3) 0.12(3) 0.09(4) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(25) 4.60(7) 0 -0.01(3) -0.05(3) 0.00(4) 0.07(3) -0.01(3) 0.10(3) 0.04(3)
-0.05(3) 0.49(4) 0.11(3) 0.12(3) 0.16(3) -0.01(3) -0.02(3) -0.03(4) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(26) 3.84(8) 0 -0.06(3) 0.26(4) 0.47(5) 0.38(4) -0.11(3) 0.25(4) -0.02(3)
-0.03(3) 0.43(4) 0.04(3) -0.13(4) -0.24(4) -0.14(4) 0.00(3) 0.15(4) 0 0 0 0 0 0
0 0 0 0.957531 0.642388 0.642388 0.642388 0.642388 0.642388
C(31) 2.00(5) 0 0 0 0.11(3) -0.01(3) 0 0 -0.17(2) -0.01(2) -0.19(3) 0 0
-0.129(19) -0.026(19) 0 0 0 0 0 0 0 0 0 0 0 1.005797 0.925973 0.925973 0.925973
0.925973 0.925973
C(32) 4.25(8) 0 -0.02(2) -0.13(4) 0.35(5) 0.22(4) -0.01(3) -0.03(4) -0.12(2)
-0.02(2) 0.23(4) 0.00(3) 0.15(4) 0.25(3) 0.09(3) 0.06(2) -0.04(2) 0 0 0 0 0 0 0
0 0 1.005797 0.925973 0.925973 0.925973 0.925973 0.925973
C(33) 3.84(7) 0 0.09(3) 0.10(4) 0.41(5) 0.15(4) 0.05(3) 0.06(4) -0.13(3)
-0.01(3) 0.06(4) 0.00(3) -0.19(4) 0.16(3) 0.04(3) -0.06(2) 0.00(3) 0 0 0 0 0 0
0 0 0 1.005797 0.925973 0.925973 0.925973 0.925973 0.925973
C(34) 1.96(5) 0 0 0 -0.11(3) 0.03(3) 0 0 -0.05(3) 0.04(2) -0.21(3) 0 0 -0.14(2)
0.06(2) 0 0 0 0 0 0 0 0 0 0 0 1.005797 0.925973 0.925973 0.925973 0.925973
0.925973
H(9) 1.06(6) 0 0 0 0.25(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(10A) 1.07(3) 0 0 0 0.234(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10B) 1.07(3) 0 0 0 0.234(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10C) 1.07(3) 0 0 0 0.234(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11A) 1.05(3) 0 0 0 0.227(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11B) 1.05(3) 0 0 0 0.227(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11C) 1.05(3) 0 0 0 0.227(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12A) 1.02(4) 0 0 0 0.179(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12B) 1.02(4) 0 0 0 0.179(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12C) 1.02(4) 0 0 0 0.179(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13A) 1.05(3) 0 0 0 0.240(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13B) 1.05(3) 0 0 0 0.240(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13C) 1.05(3) 0 0 0 0.240(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14A) 0.84(3) 0 0 0 0.186(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14B) 0.84(3) 0 0 0 0.186(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14C) 0.84(3) 0 0 0 0.186(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15A) 1.11(3) 0 0 0 0.275(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15B) 1.11(3) 0 0 0 0.275(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15C) 1.11(3) 0 0 0 0.275(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(9B) 0.0246(14) 0 0 0 0.0060(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10D) 0.0246(7) 0 0 0 0.0053(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10E) 0.0246(7) 0 0 0 0.0053(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10F) 0.0246(7) 0 0 0 0.0053(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11D) 0.0237(7) 0 0 0 0.0052(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11E) 0.0237(7) 0 0 0 0.0052(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11F) 0.0237(7) 0 0 0 0.0052(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12D) 0.0232(8) 0 0 0 0.0043(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12E) 0.0232(8) 0 0 0 0.0043(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12F) 0.0232(8) 0 0 0 0.0043(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13D) 0.0239(7) 0 0 0 0.0052(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13E) 0.0239(7) 0 0 0 0.0052(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13F) 0.0239(7) 0 0 0 0.0052(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14D) 0.0189(7) 0 0 0 0.0045(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14E) 0.0189(7) 0 0 0 0.0045(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14F) 0.0189(7) 0 0 0 0.0045(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15D) 0.0251(8) 0 0 0 0.0060(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15E) 0.0251(8) 0 0 0 0.0060(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15F) 0.0251(8) 0 0 0 0.0060(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(1) 0.86(4) 0 0 0 0.11(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(2) 0.85(4) 0 0 0 0.17(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(5) 1.05(4) 0 0 0 0.19(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(7) 1.09(4) 0 0 0 0.24(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(17A) 0.99(4) 0 0 0 0.22(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(17B) 0.99(4) 0 0 0 0.22(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(17C) 0.99(4) 0 0 0 0.22(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(18A) 1.00(4) 0 0 0 0.210(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(18B) 1.00(4) 0 0 0 0.210(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(18C) 1.00(4) 0 0 0 0.210(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(19A) 1.04(4) 0 0 0 0.27(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(19B) 1.04(4) 0 0 0 0.27(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(19C) 1.04(4) 0 0 0 0.27(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(20) 1.00(6) 0 0 0 0.21(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(21A) 1.04(3) 0 0 0 0.262(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(21B) 1.04(3) 0 0 0 0.262(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(21C) 1.04(3) 0 0 0 0.262(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(22A) 1.01(3) 0 0 0 0.206(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(22B) 1.01(3) 0 0 0 0.206(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(22C) 1.01(3) 0 0 0 0.206(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(23A) 1.04(3) 0 0 0 0.190(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(23B) 1.04(3) 0 0 0 0.190(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(23C) 1.04(3) 0 0 0 0.190(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(24A) 1.07(4) 0 0 0 0.18(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(24B) 1.07(4) 0 0 0 0.18(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(24C) 1.07(4) 0 0 0 0.18(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(25A) 0.93(3) 0 0 0 0.178(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(25B) 0.93(3) 0 0 0 0.178(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(25C) 0.93(3) 0 0 0 0.178(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(26A) 0.96(3) 0 0 0 0.225(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(26B) 0.96(3) 0 0 0 0.225(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(26C) 0.96(3) 0 0 0 0.225(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(31) 0.47(4) 0 0 0 0.13(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(32) 1.01(5) 0 0 0 0.29(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(33) 1.01(5) 0 0 0 0.29(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(34) 0.47(4) 0 0 0 0.13(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
SI(1) C(1) X SI(1) C(3) Y
SI(2) C(9) Z SI(2) C(10) Y
SI(3) C(9) Z SI(3) C(13) Y
SI(2B) C(9B) Z SI(2B) C(10B) Y
SI(3B) C(9B) Z SI(3B) C(13B) Y
SI(4) C(20) Z SI(4) C(21) Y
SI(5) C(20) Z SI(5) C(24) Y
C(9) C(4) Z C(9) SI(2) Y
C(10) SI(2) Z C(10) C(11) Y
C(11) SI(2) Z C(11) C(12) Y
C(12) SI(2) Z C(12) C(10) Y
C(13) SI(3) Z C(13) C(14) Y
C(14) SI(3) Z C(14) C(15) Y
C(15) SI(3) Z C(15) C(13) Y
C(9B) C(4) Z C(9B) SI(2B) Y
C(10B) SI(2B) Z C(10B) C(11B) Y
C(11B) SI(2B) Z C(11B) C(12B) Y
C(12B) SI(2B) Z C(12B) C(10B) Y
C(13B) SI(3B) Z C(13B) C(14B) Y
C(14B) SI(3B) Z C(14B) C(15B) Y
C(15B) SI(3B) Z C(15B) C(13B) Y
C(1) SI(1) X C(1) C(2) Y
C(2) C(1) X C(2) H(2) Y
C(3) C(4) Z C(3) C(8) Y
C(4) C(5) Z C(4) C(3) Y
C(5) C(6) Z C(5) C(4) Y
C(6) C(7) Z C(6) C(5) Y
C(7) C(8) Z C(7) C(6) Y
C(8) C(3) Z C(8) C(7) Y
C(16) C(6) Z C(16) C(17) Y
C(17) C(16) Z C(17) C(18) Y
C(18) C(16) Z C(18) C(19) Y
C(19) C(16) Z C(19) C(17) Y
C(20) C(8) Z C(20) SI(4) Y
C(21) SI(4) Z C(21) C(22) Y
C(22) SI(4) Z C(22) C(23) Y
C(23) SI(4) Z C(23) C(21) Y
C(24) SI(5) Z C(24) C(25) Y
C(25) SI(5) Z C(25) C(26) Y
C(26) SI(5) Z C(26) C(24) Y
C(31) C(34) Z C(31) C(32) Y
C(32) C(33) Z C(32) H(32) Y
C(33) C(34) Z C(33) H(33) Y
C(34) C(31) Z C(34) C(33) Y
H(9) C(9) Z H(9) C(4) Y
H(10A) C(10) Z H(10A) H(10B) Y
H(10B) C(10) Z H(10B) H(10C) Y
H(10C) C(10) Z H(10C) H(10A) Y
H(11A) C(11) Z H(11A) H(11B) Y
H(11B) C(11) Z H(11B) H(11C) Y
H(11C) C(11) Z H(11C) H(11A) Y
H(12A) C(12) Z H(12A) H(12B) Y
H(12B) C(12) Z H(12B) H(12C) Y
H(12C) C(12) Z H(12C) H(12A) Y
H(13A) C(13) Z H(13A) H(13B) Y
H(13B) C(13) Z H(13B) H(13C) Y
H(13C) C(13) Z H(13C) H(13A) Y
H(14A) C(14) Z H(14A) H(14B) Y
H(14B) C(14) Z H(14B) H(15C) Y
H(14C) C(14) Z H(14C) H(14A) Y
H(15A) C(15) Z H(15A) H(15B) Y
H(15B) C(15) Z H(15B) H(15C) Y
H(15C) C(15) Z H(15C) H(15A) Y
H(9B) C(9B) Z H(9B) C(4) Y
H(10D) C(10B) Z H(10D) H(10E) Y
H(10E) C(10B) Z H(10E) H(10F) Y
H(10F) C(10B) Z H(10F) H(10D) Y
H(11D) C(11B) Z H(11D) H(11E) Y
H(11E) C(11B) Z H(11E) H(11F) Y
H(11F) C(11B) Z H(11F) H(11D) Y
H(12D) C(12B) Z H(12D) H(12E) Y
H(12E) C(12B) Z H(12E) H(12F) Y
H(12F) C(12B) Z H(12F) H(12D) Y
H(13D) C(13B) Z H(13D) H(13E) Y
H(13E) C(13B) Z H(13E) H(13F) Y
H(13F) C(13B) Z H(13F) H(13D) Y
H(14D) C(14B) Z H(14D) H(14E) Y
H(14E) C(14B) Z H(14E) H(14F) Y
H(14F) C(14B) Z H(14F) H(14D) Y
H(15D) C(15B) Z H(15D) H(15E) Y
H(15E) C(15B) Z H(15E) H(15F) Y
H(15F) C(15B) Z H(15F) H(15D) Y
H(1) C(1) Z H(1) H(2) Y
H(2) C(2) Z H(2) H(1) Y
H(5) C(5) Z H(5) C(4) Y
H(7) C(7) Z H(7) C(8) Y
H(17A) C(17) Z H(17A) H(17B) Y
H(17B) C(17) Z H(17B) H(17C) Y
H(17C) C(17) Z H(17C) H(17A) Y
H(18A) C(18) Z H(18A) H(18B) Y
H(18B) C(18) Z H(18B) H(18C) Y
H(18C) C(18) Z H(18C) H(18A) Y
H(19A) C(19) Z H(19A) H(19B) Y
H(19B) C(19) Z H(19B) H(19C) Y
H(19C) C(19) Z H(19C) H(19A) Y
H(20) C(20) Z H(20) C(8) Y
H(21A) C(21) Z H(21A) H(21B) Y
H(21B) C(21) Z H(21B) H(21C) Y
H(21C) C(21) Z H(21C) H(21A) Y
H(22A) C(22) Z H(22A) H(22B) Y
H(22B) C(22) Z H(22B) H(22C) Y
H(22C) C(22) Z H(22C) H(22A) Y
H(23A) C(23) Z H(23A) H(23B) Y
H(23B) C(23) Z H(23B) H(23C) Y
H(23C) C(23) Z H(23C) H(23A) Y
H(24A) C(24) Z H(24A) H(24B) Y
H(24B) C(24) Z H(24B) H(24C) Y
H(24C) C(24) Z H(24C) H(24A) Y
H(25A) C(25) Z H(25A) H(25B) Y
H(25B) C(25) Z H(25B) H(25C) Y
H(25C) C(25) Z H(25C) H(25A) Y
H(26A) C(26) Z H(26A) H(26B) Y
H(26B) C(26) Z H(26B) H(26C) Y
H(26C) C(26) Z H(26C) H(26A) Y
H(31) C(31) Z H(31) H(32) Y
H(32) C(32) Z H(32) H(33) Y
H(33) C(33) Z H(33) H(34) Y
H(34) C(34) Z H(34) H(33) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
SI(1) SI(1) 2.2102(2) 1_555 3_555 yes
SI(1) C(1) 1.8083(4) 1_555 1_555 yes
SI(1) C(3) 1.8804(4) 1_555 1_555 yes
SI(2) C(9) 1.9110(3) 1_555 1_555 yes
SI(2) C(10) 1.8724(5) 1_555 1_555 yes
SI(2) C(11) 1.8827(5) 1_555 1_555 yes
SI(2) C(12) 1.8683(6) 1_555 1_555 yes
SI(2) C(9B) 1.76426(10) 1_555 1_555 yes
SI(2) C(10B) 1.77007(12) 1_555 1_555 yes
SI(2) C(11B) 1.75356(12) 1_555 1_555 yes
SI(2) C(12B) 2.21709(13) 1_555 1_555 yes
SI(3) C(9) 1.9017(4) 1_555 1_555 yes
SI(3) C(13) 1.8766(5) 1_555 1_555 yes
SI(3) C(14) 1.8687(5) 1_555 1_555 yes
SI(3) C(15) 1.8783(6) 1_555 1_555 yes
SI(3) C(9B) 2.00478(12) 1_555 1_555 yes
SI(3) C(13B) 1.91129(12) 1_555 1_555 yes
SI(3) C(14B) 2.21767(12) 1_555 1_555 yes
SI(3) C(15B) 1.54871(10) 1_555 1_555 yes
SI(2B) C(9) 1.9525(3) 1_555 1_555 yes
SI(2B) C(10) 2.0190(5) 1_555 1_555 yes
SI(2B) C(11) 2.1087(6) 1_555 1_555 yes
SI(2B) C(12) 1.5326(6) 1_555 1_555 yes
SI(2B) C(9B) 1.7982394212441 1_555 1_555 yes
SI(2B) C(10B) 1.8736069187294 1_555 1_555 yes
SI(2B) C(11B) 1.871929502098 1_555 1_555 yes
SI(2B) C(12B) 1.8597243564438 1_555 1_555 yes
SI(3B) C(9) 1.8326(4) 1_555 1_555 yes
SI(3B) C(13) 1.7918(5) 1_555 1_555 yes
SI(3B) C(15) 1.7710(6) 1_555 1_555 yes
SI(3B) C(9B) 1.9064879947295 1_555 1_555 yes
SI(3B) C(13B) 1.8672846859427 1_555 1_555 yes
SI(3B) C(14B) 1.8635382667779 1_555 1_555 yes
SI(3B) C(15B) 1.8692330773812 1_555 1_555 yes
SI(4) C(20) 1.8951(4) 1_555 1_555 yes
SI(4) C(21) 1.8669(5) 1_555 1_555 yes
SI(4) C(22) 1.8784(6) 1_555 1_555 yes
SI(4) C(23) 1.8724(5) 1_555 1_555 yes
SI(5) C(20) 1.9032(4) 1_555 1_555 yes
SI(5) C(24) 1.8749(8) 1_555 1_555 yes
SI(5) C(25) 1.8741(5) 1_555 1_555 yes
SI(5) C(26) 1.8807(7) 1_555 1_555 yes
C(9) C(4) 1.5162(5) 1_555 1_555 yes
C(15) C(14B) 1.4322(6) 1_555 1_555 yes
C(15) C(15B) 1.9011(6) 1_555 1_555 yes
C(9B) C(4) 1.5150(4) 1_555 1_555 yes
C(1) C(2) 1.3785(6) 1_555 1_555 yes
C(2) C(2) 1.4162(11) 1_555 3_555 yes
C(3) C(4) 1.4175(5) 1_555 1_555 yes
C(3) C(8) 1.4301(5) 1_555 1_555 yes
C(4) C(5) 1.4072(6) 1_555 1_555 yes
C(5) C(6) 1.3915(6) 1_555 1_555 yes
C(6) C(7) 1.4000(6) 1_555 1_555 yes
C(6) C(16) 1.5322(6) 1_555 1_555 yes
C(7) C(8) 1.4007(5) 1_555 1_555 yes
C(8) C(20) 1.5167(5) 1_555 1_555 yes
C(16) C(17) 1.5353(9) 1_555 1_555 yes
C(16) C(18) 1.5400(8) 1_555 1_555 yes
C(16) C(19) 1.5357(7) 1_555 1_555 yes
C(31) C(32) 1.3842(18) 1_555 1_555 yes
C(31) C(32) 1.3842(18) 1_555 2_555 yes
C(32) C(33) 1.381(2) 1_555 1_555 yes
C(33) C(34) 1.3989(19) 1_555 1_555 yes
C(33) C(34) 1.3989(19) 1_555 2_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
SI(1) SI(1) C(1) 103.443(16) 3_555 1_555 1_555 yes
SI(1) SI(1) C(3) 142.707(12) 3_555 1_555 1_555 yes
C(1) SI(1) C(3) 109.252(19) 1_555 1_555 1_555 yes
C(9) SI(2) C(10) 110.182(19) 1_555 1_555 1_555 yes
C(9) SI(2) C(11) 113.28(2) 1_555 1_555 1_555 yes
C(9) SI(2) C(12) 109.11(2) 1_555 1_555 1_555 yes
C(9) SI(2) C(9B) 2.304(11) 1_555 1_555 1_555 yes
C(9) SI(2) C(10B) 112.414(13) 1_555 1_555 1_555 yes
C(9) SI(2) C(11B) 121.661(13) 1_555 1_555 1_555 yes
C(9) SI(2) C(12B) 98.329(13) 1_555 1_555 1_555 yes
C(10) SI(2) C(11) 107.34(2) 1_555 1_555 1_555 yes
C(10) SI(2) C(12) 107.93(3) 1_555 1_555 1_555 yes
C(10) SI(2) C(9B) 112.261(15) 1_555 1_555 1_555 yes
C(10) SI(2) C(10B) 7.968(17) 1_555 1_555 1_555 yes
C(10) SI(2) C(11B) 116.768(16) 1_555 1_555 1_555 yes
C(10) SI(2) C(12B) 106.466(18) 1_555 1_555 1_555 yes
C(11) SI(2) C(12) 108.85(3) 1_555 1_555 1_555 yes
C(11) SI(2) C(9B) 113.058(16) 1_555 1_555 1_555 yes
C(11) SI(2) C(10B) 112.181(18) 1_555 1_555 1_555 yes
C(11) SI(2) C(11B) 21.17(2) 1_555 1_555 1_555 yes
C(11) SI(2) C(12B) 120.74(2) 1_555 1_555 1_555 yes
C(12) SI(2) C(9B) 107.25(2) 1_555 1_555 1_555 yes
C(12) SI(2) C(10B) 100.11(2) 1_555 1_555 1_555 yes
C(12) SI(2) C(11B) 87.72(3) 1_555 1_555 1_555 yes
C(12) SI(2) C(12B) 12.89(2) 1_555 1_555 1_555 yes
C(9B) SI(2) C(10B) 114.328(6) 1_555 1_555 1_555 yes
C(9B) SI(2) C(11B) 120.597(7) 1_555 1_555 1_555 yes
C(9B) SI(2) C(12B) 96.659(5) 1_555 1_555 1_555 yes
C(10B) SI(2) C(11B) 118.965(6) 1_555 1_555 1_555 yes
C(10B) SI(2) C(12B) 98.503(5) 1_555 1_555 1_555 yes
C(11B) SI(2) C(12B) 99.583(6) 1_555 1_555 1_555 yes
C(9) SI(3) C(13) 110.983(19) 1_555 1_555 1_555 yes
C(9) SI(3) C(14) 109.19(2) 1_555 1_555 1_555 yes
C(9) SI(3) C(15) 112.60(2) 1_555 1_555 1_555 yes
C(9) SI(3) C(9B) 3.752(10) 1_555 1_555 1_555 yes
C(9) SI(3) C(13B) 105.894(12) 1_555 1_555 1_555 yes
C(9) SI(3) C(14B) 91.661(11) 1_555 1_555 1_555 yes
C(9) SI(3) C(15B) 125.415(12) 1_555 1_555 1_555 yes
C(13) SI(3) C(14) 108.78(3) 1_555 1_555 1_555 yes
C(13) SI(3) C(15) 108.19(3) 1_555 1_555 1_555 yes
C(13) SI(3) C(9B) 109.789(16) 1_555 1_555 1_555 yes
C(13) SI(3) C(13B) 9.799(19) 1_555 1_555 1_555 yes
C(13) SI(3) C(14B) 86.146(19) 1_555 1_555 1_555 yes
C(13) SI(3) C(15B) 121.071(17) 1_555 1_555 1_555 yes
C(14) SI(3) C(15) 106.95(3) 1_555 1_555 1_555 yes
C(14) SI(3) C(9B) 112.862(19) 1_555 1_555 1_555 yes
C(14) SI(3) C(13B) 103.69(2) 1_555 1_555 1_555 yes
C(14) SI(3) C(14B) 146.71(2) 1_555 1_555 1_555 yes
C(14) SI(3) C(15B) 40.37(2) 1_555 1_555 1_555 yes
C(15) SI(3) C(9B) 110.13(2) 1_555 1_555 1_555 yes
C(15) SI(3) C(13B) 117.96(2) 1_555 1_555 1_555 yes
C(15) SI(3) C(14B) 39.861(18) 1_555 1_555 1_555 yes
C(15) SI(3) C(15B) 66.580(18) 1_555 1_555 1_555 yes
C(9B) SI(3) C(13B) 105.270(5) 1_555 1_555 1_555 yes
C(9B) SI(3) C(14B) 88.027(4) 1_555 1_555 1_555 yes
C(9B) SI(3) C(15B) 127.556(7) 1_555 1_555 1_555 yes
C(13B) SI(3) C(14B) 94.677(4) 1_555 1_555 1_555 yes
C(13B) SI(3) C(15B) 122.724(7) 1_555 1_555 1_555 yes
C(14B) SI(3) C(15B) 106.374(6) 1_555 1_555 1_555 yes
C(9) SI(2B) C(10) 102.736(17) 1_555 1_555 1_555 yes
C(9) SI(2B) C(11) 102.495(18) 1_555 1_555 1_555 yes
C(9) SI(2B) C(12) 123.69(3) 1_555 1_555 1_555 yes
C(9) SI(2B) C(9B) 1.727(11) 1_555 1_555 1_555 yes
C(9) SI(2B) C(10B) 106.206(11) 1_555 1_555 1_555 yes
C(9) SI(2B) C(11B) 113.617(11) 1_555 1_555 1_555 yes
C(9) SI(2B) C(12B) 110.339(11) 1_555 1_555 1_555 yes
C(10) SI(2B) C(11) 94.24(2) 1_555 1_555 1_555 yes
C(10) SI(2B) C(12) 116.12(3) 1_555 1_555 1_555 yes
C(10) SI(2B) C(9B) 104.444(13) 1_555 1_555 1_555 yes
C(10) SI(2B) C(10B) 6.806(15) 1_555 1_555 1_555 yes
C(10) SI(2B) C(11B) 105.010(14) 1_555 1_555 1_555 yes
C(10) SI(2B) C(12B) 115.557(15) 1_555 1_555 1_555 yes
C(11) SI(2B) C(12) 112.88(4) 1_555 1_555 1_555 yes
C(11) SI(2B) C(9B) 102.019(14) 1_555 1_555 1_555 yes
C(11) SI(2B) C(10B) 99.009(16) 1_555 1_555 1_555 yes
C(11) SI(2B) C(11B) 18.462(18) 1_555 1_555 1_555 yes
C(11) SI(2B) C(12B) 127.945(18) 1_555 1_555 1_555 yes
C(12) SI(2B) C(9B) 122.68(2) 1_555 1_555 1_555 yes
C(12) SI(2B) C(10B) 109.59(3) 1_555 1_555 1_555 yes
C(12) SI(2B) C(11B) 94.51(3) 1_555 1_555 1_555 yes
C(12) SI(2B) C(12B) 16.10(3) 1_555 1_555 1_555 yes
C(9B) SI(2B) C(10B) 107.93218450506 1_555 1_555 1_555 yes
C(9B) SI(2B) C(11B) 112.71043237137 1_555 1_555 1_555 yes
C(9B) SI(2B) C(12B) 109.59401949094 1_555 1_555 1_555 yes
C(10B) SI(2B) C(11B) 108.27765409271 1_555 1_555 1_555 yes
C(10B) SI(2B) C(12B) 108.75170432019 1_555 1_555 1_555 yes
C(11B) SI(2B) C(12B) 109.48302026937 1_555 1_555 1_555 yes
C(9) SI(3B) C(13) 118.41(2) 1_555 1_555 1_555 yes
C(9) SI(3B) C(15) 121.54(2) 1_555 1_555 1_555 yes
C(9) SI(3B) C(9B) 4.497(10) 1_555 1_555 1_555 yes
C(9) SI(3B) C(13B) 110.662(11) 1_555 1_555 1_555 yes
C(9) SI(3B) C(14B) 106.568(11) 1_555 1_555 1_555 yes
C(9) SI(3B) C(15B) 112.084(9) 1_555 1_555 1_555 yes
C(13) SI(3B) C(15) 117.22(3) 1_555 1_555 1_555 yes
C(13) SI(3B) C(9B) 118.340(17) 1_555 1_555 1_555 yes
C(13) SI(3B) C(13B) 9.926(19) 1_555 1_555 1_555 yes
C(13) SI(3B) C(14B) 100.326(19) 1_555 1_555 1_555 yes
C(13) SI(3B) C(15B) 109.316(16) 1_555 1_555 1_555 yes
C(15) SI(3B) C(9B) 119.92(2) 1_555 1_555 1_555 yes
C(15) SI(3B) C(13B) 126.39(2) 1_555 1_555 1_555 yes
C(15) SI(3B) C(14B) 46.33(2) 1_555 1_555 1_555 yes
C(15) SI(3B) C(15B) 62.90(2) 1_555 1_555 1_555 yes
C(9B) SI(3B) C(13B) 111.15106171773 1_555 1_555 1_555 yes
C(9B) SI(3B) C(14B) 102.38206470078 1_555 1_555 1_555 yes
C(9B) SI(3B) C(15B) 115.54924696264 1_555 1_555 1_555 yes
C(13B) SI(3B) C(14B) 109.32286641421 1_555 1_555 1_555 yes
C(13B) SI(3B) C(15B) 108.98597088328 1_555 1_555 1_555 yes
C(14B) SI(3B) C(15B) 109.15746853785 1_555 1_555 1_555 yes
C(20) SI(4) C(21) 107.35(2) 1_555 1_555 1_555 yes
C(20) SI(4) C(22) 115.33(2) 1_555 1_555 1_555 yes
C(20) SI(4) C(23) 107.66(2) 1_555 1_555 1_555 yes
C(21) SI(4) C(22) 105.93(3) 1_555 1_555 1_555 yes
C(21) SI(4) C(23) 110.44(3) 1_555 1_555 1_555 yes
C(22) SI(4) C(23) 110.08(3) 1_555 1_555 1_555 yes
C(20) SI(5) C(24) 110.76(2) 1_555 1_555 1_555 yes
C(20) SI(5) C(25) 109.23(2) 1_555 1_555 1_555 yes
C(20) SI(5) C(26) 113.05(3) 1_555 1_555 1_555 yes
C(24) SI(5) C(25) 109.50(3) 1_555 1_555 1_555 yes
C(24) SI(5) C(26) 107.29(4) 1_555 1_555 1_555 yes
C(25) SI(5) C(26) 106.90(3) 1_555 1_555 1_555 yes
SI(2) C(9) SI(3) 115.528(19) 1_555 1_555 1_555 yes
SI(2) C(9) SI(2B) 10.642(4) 1_555 1_555 1_555 yes
SI(2) C(9) SI(3B) 103.421(17) 1_555 1_555 1_555 yes
SI(2) C(9) C(4) 111.97(2) 1_555 1_555 1_555 yes
SI(3) C(9) SI(2B) 125.867(19) 1_555 1_555 1_555 yes
SI(3) C(9) SI(3B) 12.667(4) 1_555 1_555 1_555 yes
SI(3) C(9) C(4) 110.70(2) 1_555 1_555 1_555 yes
SI(2B) C(9) SI(3B) 113.572(17) 1_555 1_555 1_555 yes
SI(2B) C(9) C(4) 103.57(2) 1_555 1_555 1_555 yes
SI(3B) C(9) C(4) 114.68(3) 1_555 1_555 1_555 yes
SI(2) C(10) SI(2B) 9.721(5) 1_555 1_555 1_555 yes
SI(2) C(11) SI(2B) 8.090(5) 1_555 1_555 1_555 yes
SI(2) C(12) SI(2B) 4.462(7) 1_555 1_555 1_555 yes
SI(3) C(13) SI(3B) 12.804(5) 1_555 1_555 1_555 yes
SI(3) C(15) SI(3B) 12.705(5) 1_555 1_555 1_555 yes
SI(3) C(15) C(14B) 82.94(3) 1_555 1_555 1_555 yes
SI(3) C(15) C(15B) 48.377(16) 1_555 1_555 1_555 yes
SI(3B) C(15) C(14B) 70.24(2) 1_555 1_555 1_555 yes
SI(3B) C(15) C(15B) 61.08(2) 1_555 1_555 1_555 yes
C(14B) C(15) C(15B) 131.21(4) 1_555 1_555 1_555 yes
SI(2) C(9B) SI(3) 117.520(5) 1_555 1_555 1_555 yes
SI(2) C(9B) SI(2B) 11.569(4) 1_555 1_555 1_555 yes
SI(2) C(9B) SI(3B) 106.305(4) 1_555 1_555 1_555 yes
SI(2) C(9B) C(4) 120.471(14) 1_555 1_555 1_555 yes
SI(3) C(9B) SI(2B) 128.887(3) 1_555 1_555 1_555 yes
SI(3) C(9B) SI(3B) 11.918(3) 1_555 1_555 1_555 yes
SI(3) C(9B) C(4) 105.659(15) 1_555 1_555 1_555 yes
SI(2B) C(9B) SI(3B) 117.48055786728 1_555 1_555 1_555 yes
SI(2B) C(9B) C(4) 111.211(13) 1_555 1_555 1_555 yes
SI(3B) C(9B) C(4) 110.765(15) 1_555 1_555 1_555 yes
SI(2) C(10B) SI(2B) 10.885(4) 1_555 1_555 1_555 yes
SI(2) C(11B) SI(2B) 10.789(4) 1_555 1_555 1_555 yes
SI(2) C(12B) SI(2B) 1.369(3) 1_555 1_555 1_555 yes
SI(3) C(13B) SI(3B) 12.622(3) 1_555 1_555 1_555 yes
SI(3) C(14B) SI(3B) 6.243(3) 1_555 1_555 1_555 yes
SI(3) C(14B) C(15) 57.20(2) 1_555 1_555 1_555 yes
SI(3B) C(14B) C(15) 63.43(2) 1_555 1_555 1_555 yes
SI(3) C(15B) SI(3B) 9.026(5) 1_555 1_555 1_555 yes
SI(3) C(15B) C(15) 65.043(16) 1_555 1_555 1_555 yes
SI(3B) C(15B) C(15) 56.025(16) 1_555 1_555 1_555 yes
SI(1) C(1) C(2) 130.10(4) 1_555 1_555 1_555 yes
C(1) C(2) C(2) 126.37(3) 1_555 1_555 3_555 yes
SI(1) C(3) C(4) 122.54(3) 1_555 1_555 1_555 yes
SI(1) C(3) C(8) 118.21(3) 1_555 1_555 1_555 yes
C(4) C(3) C(8) 118.62(3) 1_555 1_555 1_555 yes
C(9) C(4) C(9B) 6.211(12) 1_555 1_555 1_555 yes
C(9) C(4) C(3) 123.39(3) 1_555 1_555 1_555 yes
C(9) C(4) C(5) 117.20(3) 1_555 1_555 1_555 yes
C(9B) C(4) C(3) 127.13(3) 1_555 1_555 1_555 yes
C(9B) C(4) C(5) 113.26(3) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.41(4) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 122.72(4) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 117.29(4) 1_555 1_555 1_555 yes
C(5) C(6) C(16) 122.34(4) 1_555 1_555 1_555 yes
C(7) C(6) C(16) 120.34(4) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 122.62(4) 1_555 1_555 1_555 yes
C(3) C(8) C(7) 119.30(4) 1_555 1_555 1_555 yes
C(3) C(8) C(20) 123.77(3) 1_555 1_555 1_555 yes
C(7) C(8) C(20) 116.91(4) 1_555 1_555 1_555 yes
C(6) C(16) C(17) 108.60(4) 1_555 1_555 1_555 yes
C(6) C(16) C(18) 112.04(4) 1_555 1_555 1_555 yes
C(6) C(16) C(19) 110.28(4) 1_555 1_555 1_555 yes
C(17) C(16) C(18) 108.65(5) 1_555 1_555 1_555 yes
C(17) C(16) C(19) 109.59(6) 1_555 1_555 1_555 yes
C(18) C(16) C(19) 107.65(5) 1_555 1_555 1_555 yes
SI(4) C(20) SI(5) 117.27(2) 1_555 1_555 1_555 yes
SI(4) C(20) C(8) 110.21(2) 1_555 1_555 1_555 yes
SI(5) C(20) C(8) 114.42(3) 1_555 1_555 1_555 yes
C(32) C(31) C(32) 119.78(19) 1_555 1_555 2_555 yes
C(31) C(32) C(33) 120.58(13) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 120.58(13) 2_555 1_555 1_555 yes
C(32) C(33) C(34) 119.75(14) 1_555 1_555 1_555 yes
C(32) C(33) C(34) 119.75(14) 1_555 1_555 2_555 yes
C(33) C(34) C(33) 119.6(2) 1_555 1_555 2_555 yes
_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_DGBZ-EDD
_database_code_depnum_ccdc_archive 'CCDC 2170208'
loop_
_audit_author_name
_audit_author_address
'Daisuke Hashizume'
;RIKEN Center for Emergent Matter Science (CEMS)
Japan
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_DGBZ-EDD            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Due to blinds with the beam stopper.
;
# end Validation Reply Form

_audit_creation_date             '02-May-22 T21:26:49-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H102 Ge2 Si8, C6 H6'
_chemical_formula_sum            'C58 H108 Ge2 Si8'
_chemical_formula_weight         1175.34

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   18.2272(10)
_cell_length_b                   30.5096(16)
_cell_length_c                   12.6275(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7022.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    2244
_cell_measurement_theta_min      8.090
_cell_measurement_theta_max      23.515

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0003 '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'
Ge Ge 0.1953 0.4259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0095 0.0132 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.127

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   Rapid-auto
_exptl_absorpt_special_details   ?

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.31979
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'SPring-8 BL02B1'
_diffrn_measurement_device_type  'Large IP-Weissenberg camera'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            338437
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.350
_diffrn_reflns_theta_max         18.650
_diffrn_reflns_theta_full        11.062
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             29407
_reflns_number_gt                24835
_reflns_threshold_expression     'I > 3σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       RAPID-AUTO
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_structure_solution    SIR2004
_computing_structure_refinement  'XD2016, Volkov et al, (2016)'
_computing_molecular_graphics    'XD2016, Volkov et al, (2016)'
_computing_publication_material  'XD2016, Volkov et al, (2016)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
        ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;    calc w2 = q/[σ²(Fo²) + (0.01 P)² + 0.50 P]
     where P = (0.3333 Fo² + 0.6667 Fc²)
           q = 1.0
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24835
_refine_ls_number_parameters     1151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0345
_refine_ls_goodness_of_fit_ref   1.0041
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.036

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_symmetry_multiplicity
Ge(1) Ge 0.351227(4) 0.214952(2) 0.216138(5) 0.015 Uani 1 8
Si(1) Si 0.591010(16) 0.181768(10) 0.08003(3) 0.023 Uani 0.9629 8
Si(2) Si 0.444168(16) 0.159598(10) -0.05227(2) 0.021 Uani 0.9629 8
Si(1B) Si 0.58168 0.19775 0.1242 0.03 Uani 0.0371 8
Si(2B) Si 0.48365 0.15422 -0.0619 0.016 Uani 0.0371 8
Si(3) Si 0.379692(15) 0.155745(8) 0.536124(18) 0.021 Uani 1 8
Si(4) Si 0.247943(16) 0.104728(9) 0.41603(3) 0.027 Uani 1 8
C(9) C 0.487151(17) 0.176135(10) 0.07837(2) 0.016 Uani 0.9629 8
C(10) C 0.61746(3) 0.237025(15) 0.02759(4) 0.028 Uani 0.9629 8
C(11) C 0.63849(3) 0.139447(17) -0.00307(5) 0.034 Uani 0.9629 8
C(12) C 0.62453(4) 0.17797(3) 0.21865(5) 0.042 Uani 0.9629 8
C(13) C 0.48261(3) 0.193037(17) -0.16348(3) 0.029 Uani 0.9629 8
C(14) C 0.34279(3) 0.16919(2) -0.04608(4) 0.033 Uani 0.9629 8
C(15) C 0.45739(3) 0.100237(16) -0.08304(4) 0.032 Uani 0.9629 8
C(9B) C 0.487 0.1763 0.0785 0.015 Uani 0.0371 8
C(10B) C 0.6294 0.2272 0.0156 0.027 Uani 0.0371 8
C(11B) C 0.6443 0.156 0.1819 0.032 Uani 0.0371 8
C(12B) C 0.5574 0.2378 0.2313 0.041 Uani 0.0371 8
C(13B) C 0.4776 0.2034 -0.1507 0.028 Uani 0.0371 8
C(14B) C 0.5657 0.1214 -0.1047 0.031 Uani 0.0371 8
C(15B) C 0.4001 0.1203 -0.0792 0.03 Uani 0.0371 8
C(1) C 0.25009(2) 0.200449(13) 0.22258(3) 0.022 Uani 1 8
C(2) C 0.19102(2) 0.227370(15) 0.23674(4) 0.025 Uani 1 8
C(3) C 0.405434(17) 0.160543(9) 0.24022(2) 0.015 Uani 1 8
C(4) C 0.459382(18) 0.147234(10) 0.16690(2) 0.015 Uani 1 8
C(5) C 0.48959(2) 0.105060(11) 0.17531(3) 0.018 Uani 1 8
C(6) C 0.46954(2) 0.076018(10) 0.25485(3) 0.019 Uani 1 8
C(7) C 0.41756(2) 0.090306(11) 0.32832(3) 0.019 Uani 1 8
C(8) C 0.384548(19) 0.131597(10) 0.32298(2) 0.016 Uani 1 8
C(16) C 0.50409(2) 0.030600(11) 0.26534(4) 0.024 Uani 1 8
C(17) C 0.55442(5) 0.03027(2) 0.36254(6) 0.046 Uani 1 8
C(18) C 0.54985(3) 0.018346(16) 0.16763(6) 0.038 Uani 1 8
C(19) C 0.44436(3) -0.004254(14) 0.27867(6) 0.04 Uani 1 8
C(20) C 0.329923(18) 0.143083(10) 0.40861(2) 0.018 Uani 1 8
C(21) C 0.45424(3) 0.195688(18) 0.50563(4) 0.035 Uani 1 8
C(22) C 0.42620(4) 0.107670(16) 0.60005(4) 0.034 Uani 1 8
C(23) C 0.31262(4) 0.18060(3) 0.63045(4) 0.042 Uani 1 8
C(24) C 0.23432(3) 0.07576(2) 0.28737(6) 0.039 Uani 1 8
C(25) C 0.16391(3) 0.13715(2) 0.44997(6) 0.038 Uani 1 8
C(26) C 0.25776(4) 0.06167(2) 0.52166(6) 0.043 Uani 1 8
C(31) C 0.25 0 0.79970(12) 0.049 Uani 1 4
C(32) C 0.26394(5) 0.03829(3) 0.85486(10) 0.05 Uani 1 8
C(33) C 0.26392(6) 0.03838(3) 0.96437(10) 0.054 Uani 1 8
C(34) C 0.25 0 1.02011(13) 0.057 Uani 1 4
H(9) H 0.465593 0.20901 0.095606 0.029(3) Uiso 0.9629 8
H(10A) H 0.593044 0.261756 0.074715 0.060(4) Uiso 0.9629 8
H(10B) H 0.598944 0.240292 -0.051512 0.048(3) Uiso 0.9629 8
H(10C) H 0.675261 0.240404 0.029802 0.060(4) Uiso 0.9629 8
H(11A) H 0.619638 0.141496 -0.082239 0.047(3) Uiso 0.9629 8
H(11B) H 0.626978 0.107841 0.027357 0.055(4) Uiso 0.9629 8
H(11C) H 0.695831 0.144993 -0.001402 0.068(4) Uiso 0.9629 8
H(12A) H 0.680641 0.186891 0.221397 0.067(5) Uiso 0.9629 8
H(12B) H 0.618396 0.145378 0.246119 0.068(5) Uiso 0.9629 8
H(12C) H 0.593875 0.199418 0.26754 0.057(4) Uiso 0.9629 8
H(13A) H 0.454127 0.185607 -0.234333 0.051(4) Uiso 0.9629 8
H(13B) H 0.538964 0.185592 -0.173111 0.062(4) Uiso 0.9629 8
H(13C) H 0.476402 0.226792 -0.146104 0.061(4) Uiso 0.9629 8
H(14A) H 0.318198 0.158699 -0.117706 0.048(4) Uiso 0.9629 8
H(14B) H 0.332395 0.203016 -0.034695 0.050(4) Uiso 0.9629 8
H(14C) H 0.320325 0.15122 0.017929 0.044(3) Uiso 0.9629 8
H(15A) H 0.434703 0.081102 -0.021207 0.044(3) Uiso 0.9629 8
H(15B) H 0.514172 0.093491 -0.090109 0.048(4) Uiso 0.9629 8
H(15C) H 0.430618 0.092605 -0.15515 0.049(3) Uiso 0.9629 8
H(9B) H 0.450731 0.205076 0.0787 0.018 Uiso 0.0371 8
H(10D) H 0.675315 0.244161 0.046606 0.041 Uiso 0.0371 8
H(10E) H 0.592933 0.249965 -0.019572 0.041 Uiso 0.0371 8
H(10F) H 0.647124 0.204396 -0.04222 0.041 Uiso 0.0371 8
H(11D) H 0.655851 0.13171 0.124359 0.047 Uiso 0.0371 8
H(11E) H 0.618917 0.141202 0.248327 0.047 Uiso 0.0371 8
H(11F) H 0.693807 0.171241 0.205789 0.047 Uiso 0.0371 8
H(12D) H 0.531595 0.220956 0.294463 0.061 Uiso 0.0371 8
H(12E) H 0.521196 0.261792 0.200608 0.061 Uiso 0.0371 8
H(12F) H 0.605752 0.25316 0.259316 0.061 Uiso 0.0371 8
H(13D) H 0.476412 0.193033 -0.230718 0.042 Uiso 0.0371 8
H(13E) H 0.523892 0.223734 -0.138262 0.042 Uiso 0.0371 8
H(13F) H 0.429108 0.221112 -0.133312 0.042 Uiso 0.0371 8
H(14D) H 0.54807 0.094036 -0.149585 0.047 Uiso 0.0371 8
H(14E) H 0.59455 0.110379 -0.036951 0.047 Uiso 0.0371 8
H(14F) H 0.60066 0.141207 -0.151566 0.047 Uiso 0.0371 8
H(15D) H 0.380884 0.123323 -0.158007 0.045 Uiso 0.0371 8
H(15E) H 0.358915 0.13111 -0.026124 0.045 Uiso 0.0371 8
H(15F) H 0.412726 0.087061 -0.063336 0.045 Uiso 0.0371 8
H(1) H 0.237389 0.165969 0.213692 0.032(4) Uiso 1 8
H(2) H 0.137604 0.212401 0.226601 0.042(5) Uiso 1 8
H(5) H 0.530024 0.094794 0.117566 0.026(3) Uiso 1 8
H(7) H 0.402086 0.06848 0.392158 0.030(3) Uiso 1 8
H(17A) H 0.595862 0.054278 0.353109 0.063(5) Uiso 1 8
H(17B) H 0.579094 -0.000992 0.370298 0.064(4) Uiso 1 8
H(17C) H 0.523342 0.037313 0.431327 0.059(4) Uiso 1 8
H(18A) H 0.516456 0.019997 0.099116 0.053(4) Uiso 1 8
H(18B) H 0.570409 -0.013914 0.176404 0.056(4) Uiso 1 8
H(18C) H 0.59422 0.04051 0.159697 0.050(3) Uiso 1 8
H(19A) H 0.411517 0.003496 0.345266 0.075(5) Uiso 1 8
H(19B) H 0.469098 -0.035297 0.290199 0.063(4) Uiso 1 8
H(19C) H 0.411182 -0.0052 0.209864 0.066(4) Uiso 1 8
H(20) H 0.306651 0.174666 0.383647 0.027(3) Uiso 1 8
H(21A) H 0.431031 0.224661 0.473842 0.070(5) Uiso 1 8
H(21B) H 0.490725 0.18179 0.449661 0.061(4) Uiso 1 8
H(21C) H 0.483202 0.2034 0.575904 0.057(4) Uiso 1 8
H(22A) H 0.460984 0.092207 0.544226 0.058(4) Uiso 1 8
H(22B) H 0.386155 0.085074 0.62673 0.082(5) Uiso 1 8
H(22C) H 0.457936 0.118578 0.665168 0.053(3) Uiso 1 8
H(23A) H 0.340483 0.191294 0.699359 0.065(4) Uiso 1 8
H(23B) H 0.273035 0.156781 0.651827 0.078(5) Uiso 1 8
H(23C) H 0.286165 0.207536 0.593851 0.069(5) Uiso 1 8
H(24A) H 0.184627 0.05781 0.289699 0.074(5) Uiso 1 8
H(24B) H 0.278598 0.054001 0.273801 0.074(5) Uiso 1 8
H(24C) H 0.231904 0.099062 0.225302 0.068(4) Uiso 1 8
H(25A) H 0.156596 0.162314 0.393167 0.053(4) Uiso 1 8
H(25B) H 0.169983 0.151359 0.525983 0.053(4) Uiso 1 8
H(25C) H 0.117512 0.11626 0.4498 0.059(4) Uiso 1 8
H(26A) H 0.211213 0.040906 0.5203 0.055(4) Uiso 1 8
H(26B) H 0.261795 0.076882 0.59681 0.051(4) Uiso 1 8
H(26C) H 0.305601 0.0429 0.5072 0.054(4) Uiso 1 8
H(31) H 0.25 0 0.713933 0.081(8) Uiso 1 4
H(32) H 0.275061 0.068195 0.811552 0.081(6) Uiso 1 8
H(33) H 0.274638 0.068708 1.006149 0.093(7) Uiso 1 8
H(34) H 0.25 0 1.105873 0.107(11) Uiso 1 4


loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_333
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_123
Ge(1) 0.0000422(12) 0.0000001(2) -0.000085(3) 0.0000062(3) 0.0000003(2)
-0.0000284(9) 0.0000197(12) -0.0000011(3) 0.0000013(7) 0.0000017(4)
Si(1) 0.000019(4) -0.0000170(11) 0.00034(2) 0.0000029(14) 0.0000087(9)
0.000026(4) 0.000073(6) -0.0000098(16) -0.000034(4) 0.0000194(16)
Si(2) 0.000078(5) 0.0000053(11) 0.000018(12) -0.0000229(17) 0.0000018(10)
0.000016(4) -0.000010(5) 0.0000072(12) -0.000013(3) -0.0000007(14)
Si(3) -0.000056(6) -0.0000027(8) -0.000018(10) -0.0000044(16) -0.0000119(8)
-0.000040(4) -0.000004(4) -0.0000093(10) 0.000004(2) -0.0000007(13)
Si(4) -0.000027(5) -0.0000015(10) -0.00035(2) 0.0000041(16) -0.0000006(9)
-0.000058(5) -0.000062(7) -0.0000283(15) -0.000017(4) 0.0000200(18)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_3333
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
Ge(1) 0.0000161(5) 0.00000045(4) 0.0000564(17) 0.00000116(12) 0.00000028(4)
-0.0000035(3) -0.0000033(6) -0.00000012(5) -0.0000019(3) 0.00000130(5)
0.0000072(3) 0.00000073(9) -0.00000040(9) -0.00000030(5) 0.00000111(12)
Si(1) 0.0000074(15) 0.0000019(3) 0.000253(12) 0.0000000(5) -0.00000079(19)
0.0000020(12) 0.000016(3) 0.0000034(3) 0.000042(2) 0.0000020(2) 0.0000137(13)
0.0000117(6) 0.0000031(4) -0.0000002(3) 0.0000013(7)
Si(2) 0.000032(2) 0.0000028(2) 0.000062(6) -0.0000021(6) -0.00000133(19)
0.0000052(14) -0.000001(2) -0.0000004(2) -0.0000012(12) 0.0000035(2)
0.0000125(11) 0.0000024(4) -0.0000010(4) 0.0000002(2) -0.0000011(5)
Si(3) 0.000023(2) 0.00000056(17) 0.000017(5) 0.0000008(6) 0.00000023(16)
0.0000034(13) 0.000007(2) 0.0000001(2) -0.0000022(11) 0.0000016(2)
0.0000023(11) 0.0000002(3) -0.0000007(4) 0.0000007(2) -0.0000002(5)
Si(4) 0.000021(2) 0.0000011(2) 0.000108(11) -0.0000022(6) -0.00000072(18)
0.0000066(16) 0.000020(4) -0.0000012(3) -0.000013(2) 0.0000018(2) 0.0000159(17)
0.0000062(6) -0.0000014(5) 0.0000012(3) -0.0000041(7)


#----------------------------------------------------------------------------#
#                   MULTIPOLE PARAMETERS                                     #
#----------------------------------------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
Ge(1) 5.24(6) 0 0.12(2) -0.24(2) -0.035(19) 0.22(2) 0.27(2) -0.099(17) 0.01(2)
-0.019(18) 0.069(16) -0.100(17) -0.056(15) 0.000(16) -0.063(16) -0.092(16)
-0.074(16) 0.097(16) -0.058(19) 0.043(14) 0.099(15) 0.063(15) 0.061(16)
-0.056(14) 0.099(16) 0.001(14) 1 1 1 1 1 1
Si(1) 3.30(8) 0 0.34(3) -0.14(3) -0.17(3) -0.07(2) -0.05(2) 0.02(2) 0.08(3)
-0.08(3) 0.37(2) -0.03(2) -0.01(2) -0.138(19) -0.054(19) 0.165(18) -0.261(19)
0.12(2) 0.066(19) 0.043(18) 0.053(19) -0.025(19) -0.064(19) 0.097(19)
-0.015(18) -0.087(19) 1 1 1 1 1 1
Si(2) 2.74(8) 0 0.24(3) 0.20(3) 0.12(2) -0.19(2) -0.01(2) 0.09(2) 0.15(2)
0.08(2) 0.14(2) -0.073(18) -0.074(19) 0.049(18) 0.096(18) -0.019(18) 0.001(18)
0.088(19) -0.100(18) -0.102(17) -0.067(18) -0.069(18) -0.067(18) 0.185(18)
-0.038(17) 0.074(18) 1 1 1 1 1 1
Si(1B) 0.127(3) 0 0.0135(11) -0.0052(10) -0.0065(10) -0.0030(10) -0.0018(10)
0.0008(9) 0.0027(10) -0.0028(10) 0.0143(8) -0.0013(8) -0.0004(8) -0.0052(7)
-0.0017(7) 0.0064(7) -0.0103(7) -0.02(2) -0.02(2) 0.01(2) -0.07(2) -0.09(2)
-0.05(2) -0.04(2) 0.02(2) -0.03(2) 1 1 1 1 1 1
Si(2B) 0.106(3) 0 0.0092(10) 0.0072(10) 0.0046(10) -0.0075(9) -0.0010(9)
0.0035(8) 0.0057(9) 0.0032(9) 0.0053(8) -0.0030(7) -0.0030(7) 0.0020(7)
0.0039(7) -0.0008(7) -0.0004(7) 0.027(17) 0.023(17) 0.024(16) -0.074(18)
0.020(18) -0.010(18) 0.026(18) 0.043(18) -0.045(18) 1 1 1 1 1 1
Si(3) 2.90(8) 0 -0.01(3) -0.11(3) 0.11(3) -0.05(2) 0.00(2) -0.08(2) 0.06(2)
0.19(2) 0.220(19) 0.032(18) 0.016(18) -0.077(17) 0.004(17) -0.016(17)
-0.156(17) 0.031(19) -0.009(17) -0.005(17) 0.002(17) 0.005(17) -0.037(17)
0.036(17) -0.061(16) -0.087(16) 1 1 1 1 1 1
Si(4) 2.93(9) 0 -0.18(3) 0.17(3) -0.01(3) -0.01(2) -0.19(2) -0.11(2) 0.05(2)
-0.10(2) 0.21(2) 0.097(18) -0.065(19) 0.063(19) 0.039(19) 0.055(19) -0.090(19)
0.01(2) 0.091(18) 0.005(18) -0.003(18) 0.035(18) -0.014(19) 0.147(19)
-0.003(18) -0.040(18) 1 1 1 1 1 1
C(9) 4.41(4) 0 0.19(3) 0.21(3) -0.09(2) -0.03(2) 0.013(19) -0.030(19) -0.10(2)
-0.06(2) 0.53(3) 0.01(2) 0.02(3) 0.02(2) 0.04(2) -0.15(2) -0.25(2) 0 0 0 0 0 0
0 0 0 0.944417 0.68289 0.68289 0.68289 0.68289 0.68289
C(10) 4.05(5) 0 -0.133(18) -0.007(18) 0.17(2) 0.14(2) -0.019(17) 0.021(17)
-0.029(17) 0.031(17) 0.36(2) 0.10(2) 0.00(2) 0.05(2) 0.02(2) 0.122(18) 0.07(2)
0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(11) 3.63(6) 0 0.032(18) 0.218(19) 0.08(3) 0.18(2) -0.048(17) 0.170(19)
-0.195(18) -0.078(18) 0.29(2) 0.09(2) -0.22(2) -0.11(2) -0.07(2) -0.026(18)
-0.03(2) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728
0.758728
C(12) 3.49(7) 0 0.09(2) 0.03(2) -0.11(3) 0.05(2) -0.25(2) -0.09(2) 0.13(2)
0.06(2) 0.33(3) -0.03(2) -0.13(2) 0.07(2) 0.08(2) 0.13(2) -0.03(3) 0 0 0 0 0 0
0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(13) 4.34(6) 0 0.006(18) -0.091(19) 0.09(2) 0.12(2) -0.078(17) 0.058(18)
0.014(17) -0.085(17) 0.47(2) 0.03(2) 0.06(2) -0.01(2) -0.020(19) 0.105(18)
0.15(2) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(14) 3.95(6) 0 -0.051(17) 0.006(19) 0.23(3) 0.21(2) -0.063(16) 0.124(19)
-0.066(18) 0.012(18) 0.34(2) -0.03(2) 0.05(2) -0.01(2) -0.02(2) 0.137(18)
0.14(2) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(15) 3.99(6) 0 -0.065(18) 0.042(17) 0.18(3) 0.14(2) -0.158(18) -0.059(17)
0.057(17) 0.044(17) 0.41(2) 0.03(2) -0.14(2) 0.01(2) 0.01(2) 0.112(18) 0.17(2)
0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(9B) 0.1700(13) 0 0.0070(12) 0.0077(10) -0.0031(9) -0.0010(8) 0.0004(7)
-0.0012(7) -0.0037(8) -0.0020(8) 0.0202(10) 0.0005(9) 0.0010(10) 0.0007(9)
0.0013(9) -0.0057(9) -0.0095(9) 0 0 0 0 0 0 0 0 0 0.944417 0.68289 0.68289
0.68289 0.68289 0.68289
C(10B) 0.156(2) 0 -0.0049(7) 0.0000(7) 0.0067(9) 0.0052(8) -0.0007(7) 0.0008(7)
-0.0010(7) 0.0013(6) 0.0136(9) 0.0040(8) -0.0001(8) 0.0019(8) 0.0004(8)
0.0049(7) 0.0027(9) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728
0.758728 0.758728
C(11B) 0.140(2) 0 0.0011(7) 0.0087(7) 0.0029(10) 0.0067(9) -0.0022(7) 0.0066(7)
-0.0071(7) -0.0030(7) 0.0112(9) 0.0032(8) -0.0084(8) -0.0042(8) -0.0027(8)
-0.0010(7) -0.0013(9) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728
0.758728 0.758728
C(12B) 0.134(3) 0 0.0032(9) 0.0012(8) -0.0043(11) 0.0022(9) -0.0096(8)
-0.0037(8) 0.0048(9) 0.0027(8) 0.0128(11) -0.0013(9) -0.0050(9) 0.0026(9)
0.0032(9) 0.0050(9) -0.0011(10) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728
0.758728 0.758728 0.758728
C(13B) 0.168(2) 0 0.0003(7) -0.0029(7) 0.0036(9) 0.0050(8) -0.0030(6) 0.0023(7)
0.0005(7) -0.0030(7) 0.0180(9) 0.0015(8) 0.0022(8) -0.0005(8) -0.0007(7)
0.0040(7) 0.0058(9) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728
0.758728 0.758728
C(14B) 0.152(2) 0 -0.0021(7) 0.0007(7) 0.0086(10) 0.0081(8) -0.0026(6)
0.0048(7) -0.0025(7) 0.0004(7) 0.0128(9) -0.0011(8) 0.0018(8) -0.0005(8)
-0.0008(8) 0.0052(7) 0.0054(9) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728
0.758728 0.758728 0.758728
C(15B) 0.154(2) 0 -0.0026(7) 0.0018(6) 0.0067(10) 0.0052(8) -0.0061(7)
-0.0024(7) 0.0021(6) 0.0019(7) 0.0158(9) 0.0011(8) -0.0053(8) 0.0003(8)
0.0002(8) 0.0046(7) 0.0061(9) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728
0.758728 0.758728 0.758728
C(1) 4.22(5) 0 0.09(3) 0.03(3) 0.066(19) -0.256(18) -0.056(17) 0.070(17)
-0.02(2) 0.06(2) -0.069(18) 0.039(19) 0.025(19) -0.124(19) -0.074(19) 0.30(2)
-0.08(2) 0 0 0 0 0 0 0 0 0 0.951775 0.78309 0.78309 0.78309 0.78309 0.78309
C(2) 4.03(5) 0 0.09(3) -0.07(3) 0.09(2) -0.318(18) 0.03(2) -0.02(2) 0.07(2)
0.03(2) 0.00(2) 0.038(18) -0.014(16) 0.03(3) 0.01(3) 0.434(19) -0.07(2) 0 0 0 0
0 0 0 0 0 0.951775 0.78309 0.78309 0.78309 0.78309 0.78309
C(3) 4.15(3) 0 0.066(15) -0.013(15) 0.019(13) -0.179(13) 0.005(12) 0.007(12)
0.034(14) -0.042(13) 0.007(14) -0.025(13) -0.009(13) -0.048(14) 0.006(14)
0.290(15) -0.019(16) 0 0 0 0 0 0 0 0 0 1.004407 0.89595 0.89595 0.89595 0.89595
0.89595
C(4) 3.85(3) 0 0.127(16) 0.014(16) -0.026(14) -0.221(13) 0.008(12) 0.036(12)
0.043(14) -0.021(14) 0.018(14) -0.033(14) 0.014(13) -0.029(15) 0.024(14)
0.258(15) -0.005(17) 0 0 0 0 0 0 0 0 0 1.004407 0.89595 0.89595 0.89595 0.89595
0.89595
C(5) 4.14(4) 0 0.069(18) -0.004(18) 0.058(13) -0.203(14) 0.037(13) 0.020(12)
0.025(15) -0.020(15) 0.001(15) -0.002(14) 0.037(14) 0.006(14) -0.040(14)
0.326(15) -0.007(16) 0 0 0 0 0 0 0 0 0 1.004407 0.89595 0.89595 0.89595 0.89595
0.89595
C(6) 3.84(4) 0 0.078(18) -0.004(18) 0.024(15) -0.202(14) 0.024(13) -0.002(13)
0.024(16) -0.026(15) 0.023(15) 0.012(14) 0.042(14) 0.010(16) -0.002(16)
0.275(16) -0.045(19) 0 0 0 0 0 0 0 0 0 1.004407 0.89595 0.89595 0.89595 0.89595
0.89595
C(7) 4.06(4) 0 0.028(17) 0.015(19) 0.072(13) -0.157(14) -0.006(13) -0.042(12)
0.015(15) -0.026(16) -0.004(15) 0.037(15) 0.017(14) -0.002(14) 0.013(14)
0.308(16) 0.012(16) 0 0 0 0 0 0 0 0 0 1.004407 0.89595 0.89595 0.89595 0.89595
0.89595
C(8) 3.97(3) 0 0.042(16) 0.095(17) 0.030(14) -0.234(13) 0.005(12) -0.019(13)
0.008(14) -0.046(14) -0.002(15) 0.001(14) -0.016(14) -0.006(15) -0.049(15)
0.291(15) -0.035(17) 0 0 0 0 0 0 0 0 0 1.004407 0.89595 0.89595 0.89595 0.89595
0.89595
C(16) 4.14(4) 0 0.08(4) -0.15(4) 0.04(3) 0.09(3) 0.05(3) 0.05(3) 0.02(3)
-0.07(3) 0.49(3) 0.01(3) 0.02(3) 0.01(3) 0.04(3) -0.09(4) -0.56(3) 0 0 0 0 0 0
0 0 0 0.944417 0.68289 0.68289 0.68289 0.68289 0.68289
C(17) 3.77(7) 0 0.01(2) -0.05(3) 0.05(4) 0.06(3) -0.08(2) 0.01(3) 0.03(2)
0.07(2) 0.43(3) 0.04(2) -0.04(3) -0.02(2) 0.20(2) 0.04(2) 0.30(3) 0 0 0 0 0 0 0
0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(18) 3.90(6) 0 -0.07(2) 0.08(2) 0.09(3) 0.08(3) -0.07(2) -0.01(2) -0.024(19)
0.110(18) 0.19(3) 0.01(2) -0.11(2) 0.07(2) 0.27(2) -0.057(19) 0.14(2) 0 0 0 0 0
0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(19) 3.74(7) 0 0.06(2) 0.09(2) -0.05(3) -0.01(3) -0.05(2) 0.08(2) -0.10(2)
0.08(2) 0.37(3) 0.03(2) -0.04(2) -0.17(2) 0.16(2) -0.267(19) 0.24(3) 0 0 0 0 0
0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(20) 4.68(4) 0 -0.05(3) -0.05(3) -0.07(2) 0.02(2) -0.02(2) 0.03(2) -0.02(2)
0.13(2) 0.48(3) -0.02(2) -0.01(3) -0.02(3) 0.05(2) 0.16(2) -0.28(2) 0 0 0 0 0 0
0 0 0 0.944417 0.68289 0.68289 0.68289 0.68289 0.68289
C(21) 4.35(6) 0 0.020(18) -0.011(19) 0.23(3) 0.25(2) -0.028(18) 0.087(19)
0.005(19) -0.036(18) 0.45(2) 0.04(2) 0.05(2) -0.03(2) 0.10(2) 0.155(18) 0.08(2)
0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(22) 4.14(6) 0 0.114(18) 0.067(18) 0.20(2) 0.16(2) -0.114(18) 0.016(18)
0.004(18) 0.036(19) 0.36(2) -0.02(2) 0.01(2) -0.06(2) 0.07(2) -0.018(19)
0.08(2) 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(23) 4.19(6) 0 0.08(2) -0.02(2) 0.14(3) 0.16(2) -0.054(18) 0.04(2) 0.02(2)
0.10(2) 0.39(3) -0.08(2) -0.07(2) -0.06(2) 0.11(2) 0.12(2) 0.10(3) 0 0 0 0 0 0
0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(24) 3.95(7) 0 -0.02(2) -0.03(2) 0.03(3) 0.16(2) -0.04(2) -0.03(2) 0.04(2)
0.062(19) 0.36(3) 0.03(2) -0.12(2) -0.09(2) -0.04(2) -0.16(2) -0.01(2) 0 0 0 0
0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(25) 4.53(6) 0 -0.059(19) -0.042(18) 0.11(3) 0.16(2) -0.021(19) 0.066(18)
-0.036(19) -0.079(18) 0.51(3) 0.05(2) 0.01(2) 0.06(2) 0.01(2) 0.042(19) 0.10(2)
0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(26) 4.29(6) 0 -0.069(19) 0.17(2) 0.21(3) 0.23(2) -0.056(18) 0.03(2) -0.04(2)
0.032(19) 0.30(3) 0.03(2) -0.16(2) -0.13(2) -0.09(2) -0.01(2) 0.03(2) 0 0 0 0 0
0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(31) 2.08(6) 0 0 0 0.20(4) -0.01(3) 0 0 -0.21(2) 0.01(3) -0.15(3) 0 0 -0.22(2)
-0.03(2) 0 0 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728
0.758728
C(32) 4.04(9) 0 0.03(4) -0.19(5) 0.50(6) 0.21(4) 0.10(4) 0.01(5) -0.20(3)
0.00(3) 0.31(4) 0.01(4) 0.11(5) 0.20(4) 0.00(4) 0.02(3) -0.03(3) 0 0 0 0 0 0 0
0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(33) 3.74(9) 0 0.08(4) 0.12(5) 0.37(6) 0.29(5) 0.13(4) 0.07(4) -0.11(3)
0.01(3) 0.26(4) -0.07(4) -0.26(4) 0.27(4) 0.00(3) -0.03(3) -0.03(3) 0 0 0 0 0 0
0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728 0.758728
C(34) 1.88(6) 0 0 0 0.00(4) 0.00(3) 0 0 -0.13(3) 0.03(3) -0.18(3) 0 0 -0.23(2)
0.06(3) 0 0 0 0 0 0 0 0 0 0 0 0.941173 0.758728 0.758728 0.758728 0.758728
0.758728
H(9) 0.94(5) 0 0 0 0.25(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(10A) 1.01(2) 0 0 0 0.209(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10B) 1.01(2) 0 0 0 0.209(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10C) 1.01(2) 0 0 0 0.209(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11A) 1.02(3) 0 0 0 0.223(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11B) 1.02(3) 0 0 0 0.223(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11C) 1.02(3) 0 0 0 0.223(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12A) 1.03(3) 0 0 0 0.209(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12B) 1.03(3) 0 0 0 0.209(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12C) 1.03(3) 0 0 0 0.209(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13A) 0.93(2) 0 0 0 0.187(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13B) 0.93(2) 0 0 0 0.187(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13C) 0.93(2) 0 0 0 0.187(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14A) 0.91(2) 0 0 0 0.209(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14B) 0.91(2) 0 0 0 0.209(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14C) 0.91(2) 0 0 0 0.209(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15A) 0.93(2) 0 0 0 0.191(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15B) 0.93(2) 0 0 0 0.191(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15C) 0.93(2) 0 0 0 0.191(13) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(9B) 0.0365(18) 0 0 0 0.0094(8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10D) 0.0389(9) 0 0 0 0.0080(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10E) 0.0389(9) 0 0 0 0.0080(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(10F) 0.0389(9) 0 0 0 0.0080(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11D) 0.0390(10) 0 0 0 0.0084(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11E) 0.0390(10) 0 0 0 0.0084(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(11F) 0.0390(10) 0 0 0 0.0084(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12D) 0.0395(11) 0 0 0 0.0078(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12E) 0.0395(11) 0 0 0 0.0078(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(12F) 0.0395(11) 0 0 0 0.0078(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13D) 0.0361(9) 0 0 0 0.0069(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13E) 0.0361(9) 0 0 0 0.0069(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(13F) 0.0361(9) 0 0 0 0.0069(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14D) 0.0352(9) 0 0 0 0.0081(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14E) 0.0352(9) 0 0 0 0.0081(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(14F) 0.0352(9) 0 0 0 0.0081(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15D) 0.0364(9) 0 0 0 0.0072(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15E) 0.0364(9) 0 0 0 0.0072(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(15F) 0.0364(9) 0 0 0 0.0072(5) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(1) 0.77(5) 0 0 0 0.17(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(2) 0.85(5) 0 0 0 0.20(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(5) 0.91(3) 0 0 0 0.189(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(7) 0.97(3) 0 0 0 0.165(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(17A) 0.96(3) 0 0 0 0.209(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(17B) 0.96(3) 0 0 0 0.209(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(17C) 0.96(3) 0 0 0 0.209(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(18A) 1.00(3) 0 0 0 0.181(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(18B) 1.00(3) 0 0 0 0.181(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(18C) 1.00(3) 0 0 0 0.181(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(19A) 1.09(3) 0 0 0 0.219(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(19B) 1.09(3) 0 0 0 0.219(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(19C) 1.09(3) 0 0 0 0.219(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(20) 0.93(5) 0 0 0 0.23(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(21A) 1.03(3) 0 0 0 0.223(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(21B) 1.03(3) 0 0 0 0.223(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(21C) 1.03(3) 0 0 0 0.223(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(22A) 1.06(3) 0 0 0 0.235(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(22B) 1.06(3) 0 0 0 0.235(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(22C) 1.06(3) 0 0 0 0.235(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(23A) 1.02(3) 0 0 0 0.269(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(23B) 1.02(3) 0 0 0 0.269(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(23C) 1.02(3) 0 0 0 0.269(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(24A) 1.08(3) 0 0 0 0.230(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(24B) 1.08(3) 0 0 0 0.230(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(24C) 1.08(3) 0 0 0 0.230(17) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(25A) 0.88(3) 0 0 0 0.203(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(25B) 0.88(3) 0 0 0 0.203(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(25C) 0.88(3) 0 0 0 0.203(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(26A) 0.93(3) 0 0 0 0.186(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(26B) 0.93(3) 0 0 0 0.186(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(26C) 0.93(3) 0 0 0 0.186(14) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1
1.1 1.1 1.1 1.1 1.1
H(31) 0.56(4) 0 0 0 0.19(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(32) 1.08(5) 0 0 0 0.34(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(33) 1.08(5) 0 0 0 0.34(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1
H(34) 0.56(4) 0 0 0 0.19(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1
1.1 1.1 1.1 1.1

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
GE(1) DUM0 Z GE(1) C(1) Y
SI(1) C(9) Z SI(1) C(10) Y
SI(2) C(9) Z SI(2) C(13) Y
SI(1B) C(9B) Z SI(1B) C(10B) Y
SI(2B) C(9B) Z SI(2B) C(13B) Y
SI(3) C(20) Z SI(3) C(21) Y
SI(4) C(20) Z SI(4) C(24) Y
C(9) C(4) Z C(9) SI(1) Y
C(10) SI(1) Z C(10) C(11) Y
C(11) SI(1) Z C(11) C(12) Y
C(12) SI(1) Z C(12) C(10) Y
C(13) SI(2) Z C(13) C(14) Y
C(14) SI(2) Z C(14) C(15) Y
C(15) SI(2) Z C(15) C(13) Y
C(9B) C(4) Z C(9B) SI(1B) Y
C(10B) SI(1B) Z C(10B) C(11B) Y
C(11B) SI(1B) Z C(11B) C(12B) Y
C(12B) SI(1B) Z C(12B) C(10B) Y
C(13B) SI(2B) Z C(13B) C(14B) Y
C(14B) SI(2B) Z C(14B) C(15B) Y
C(15B) SI(2B) Z C(15B) C(13B) Y
C(1) GE(1) X C(1) H(1) Y
C(2) C(1) X C(2) H(2) Y
C(3) C(4) X C(3) C(8) Y
C(4) C(5) X C(4) C(3) Y
C(5) C(6) X C(5) C(4) Y
C(6) C(7) X C(6) C(5) Y
C(7) C(8) X C(7) C(6) Y
C(8) C(3) X C(8) C(7) Y
C(16) C(6) Z C(16) C(17) Y
C(17) C(16) Z C(17) C(18) Y
C(18) C(16) Z C(18) C(19) Y
C(19) C(16) Z C(19) C(17) Y
C(20) C(8) Z C(20) SI(3) Y
C(21) SI(3) Z C(21) C(22) Y
C(22) SI(3) Z C(22) C(23) Y
C(23) SI(3) Z C(23) C(21) Y
C(24) SI(4) Z C(24) C(25) Y
C(25) SI(4) Z C(25) C(26) Y
C(26) SI(4) Z C(26) C(24) Y
C(31) C(34) Z C(31) C(32) Y
C(32) C(33) Z C(32) H(32) Y
C(33) C(34) Z C(33) H(33) Y
C(34) C(31) Z C(34) C(33) Y
H(9) C(9) Z H(9) C(4) Y
H(10A) C(10) Z H(10A) H(10B) Y
H(10B) C(10) Z H(10B) H(10C) Y
H(10C) C(10) Z H(10C) H(10A) Y
H(11A) C(11) Z H(11A) H(11B) Y
H(11B) C(11) Z H(11B) H(11C) Y
H(11C) C(11) Z H(11C) H(11A) Y
H(12A) C(12) Z H(12A) H(12B) Y
H(12B) C(12) Z H(12B) H(12C) Y
H(12C) C(12) Z H(12C) H(12A) Y
H(13A) C(13) Z H(13A) H(13B) Y
H(13B) C(13) Z H(13B) H(13C) Y
H(13C) C(13) Z H(13C) H(13A) Y
H(14A) C(14) Z H(14A) H(14B) Y
H(14B) C(14) Z H(14B) H(14C) Y
H(14C) C(14) Z H(14C) H(14A) Y
H(15A) C(15) Z H(15A) H(15B) Y
H(15B) C(15) Z H(15B) H(15C) Y
H(15C) C(15) Z H(15C) H(15A) Y
H(9B) C(9B) Z H(9B) C(4) Y
H(10D) C(10B) Z H(10D) H(10E) Y
H(10E) C(10B) Z H(10E) H(10F) Y
H(10F) C(10B) Z H(10F) H(10D) Y
H(11D) C(11B) Z H(11D) H(11E) Y
H(11E) C(11B) Z H(11E) H(11F) Y
H(11F) C(11B) Z H(11F) H(11D) Y
H(12D) C(12B) Z H(12D) H(12E) Y
H(12E) C(12B) Z H(12E) H(12F) Y
H(12F) C(12B) Z H(12F) H(12D) Y
H(13D) C(13B) Z H(13D) H(13E) Y
H(13E) C(13B) Z H(13E) H(13F) Y
H(13F) C(13B) Z H(13F) H(13D) Y
H(14D) C(14B) Z H(14D) H(14E) Y
H(14E) C(14B) Z H(14E) H(11F) Y
H(14F) C(14B) Z H(14F) H(14D) Y
H(15D) C(15B) Z H(15D) H(15E) Y
H(15E) C(15B) Z H(15E) H(15F) Y
H(15F) C(15B) Z H(15F) H(15D) Y
H(1) C(1) Z H(1) H(2) Y
H(2) C(2) Z H(2) H(1) Y
H(5) C(5) Z H(5) C(6) Y
H(7) C(7) Z H(7) C(8) Y
H(17A) C(17) Z H(17A) H(17B) Y
H(17B) C(17) Z H(17B) H(17C) Y
H(17C) C(17) Z H(17C) H(17A) Y
H(18A) C(18) Z H(18A) H(18B) Y
H(18B) C(18) Z H(18B) H(18C) Y
H(18C) C(18) Z H(18C) H(18A) Y
H(19A) C(19) Z H(19A) H(19B) Y
H(19B) C(19) Z H(19B) H(19C) Y
H(19C) C(19) Z H(19C) H(19A) Y
H(20) C(20) Z H(20) SI(3) Y
H(21A) C(21) Z H(21A) H(21B) Y
H(21B) C(21) Z H(21B) H(21C) Y
H(21C) C(21) Z H(21C) H(21A) Y
H(22A) C(22) Z H(22A) H(22B) Y
H(22B) C(22) Z H(22B) H(22C) Y
H(22C) C(22) Z H(22C) H(22A) Y
H(23A) C(23) Z H(23A) H(23B) Y
H(23B) C(23) Z H(23B) H(23C) Y
H(23C) C(23) Z H(23C) H(23A) Y
H(24A) C(24) Z H(24A) H(24B) Y
H(24B) C(24) Z H(24B) H(24C) Y
H(24C) C(24) Z H(24C) H(24A) Y
H(25A) C(25) Z H(25A) H(25B) Y
H(25B) C(25) Z H(25B) H(25C) Y
H(25C) C(25) Z H(25C) H(25A) Y
H(26A) C(26) Z H(26A) H(26B) Y
H(26B) C(26) Z H(26B) H(26C) Y
H(26C) C(26) Z H(26C) H(26A) Y
H(31) C(31) Z H(31) H(32) Y
H(32) C(32) Z H(32) H(33) Y
H(33) C(33) Z H(33) H(34) Y
H(34) C(34) Z H(34) H(33) Y


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
GE(1) GE(1) 2.30325(14) 1_555 3_555 yes
GE(1) C(1) 1.8975(4) 1_555 1_555 yes
GE(1) C(3) 1.9556(3) 1_555 1_555 yes
SI(1) C(9) 1.9010(4) 1_555 1_555 yes
SI(1) C(10) 1.8743(5) 1_555 1_555 yes
SI(1) C(11) 1.8754(6) 1_555 1_555 yes
SI(1) C(12) 1.8576(6) 1_555 1_555 yes
SI(1) C(9B) 1.9032(3) 1_555 1_555 yes
SI(1) C(10B) 1.7530(3) 1_555 1_555 yes
SI(1) C(11B) 1.7934(3) 1_555 1_555 yes
SI(2) C(9) 1.8946(4) 1_555 1_555 yes
SI(2) C(13) 1.8719(5) 1_555 1_555 yes
SI(2) C(14) 1.8726(6) 1_555 1_555 yes
SI(2) C(15) 1.8679(6) 1_555 1_555 yes
SI(2) C(9B) 1.8962(3) 1_555 1_555 yes
SI(2) C(13B) 1.9241(3) 1_555 1_555 yes
SI(2) C(15B) 1.4827(3) 1_555 1_555 yes
SI(2B) C(9) 1.8943(3) 1_555 1_555 yes
SI(2B) C(13) 1.7459(5) 1_555 1_555 yes
SI(2B) C(15) 1.7358(5) 1_555 1_555 yes
SI(2B) C(9B) 1.8975541153851 1_555 1_555 yes
SI(2B) C(13B) 1.8764094367562 1_555 1_555 yes
SI(2B) C(14B) 1.87920013521 1_555 1_555 yes
SI(2B) C(15B) 1.8541520074105 1_555 1_555 yes
SI(3) C(20) 1.8881(4) 1_555 1_555 yes
SI(3) C(21) 1.8654(5) 1_555 1_555 yes
SI(3) C(22) 1.8766(5) 1_555 1_555 yes
SI(3) C(23) 1.8678(5) 1_555 1_555 yes
SI(4) C(20) 1.9003(4) 1_555 1_555 yes
SI(4) C(24) 1.8660(7) 1_555 1_555 yes
SI(4) C(25) 1.8731(6) 1_555 1_555 yes
SI(4) C(26) 1.8807(6) 1_555 1_555 yes
C(9) C(4) 1.5111(4) 1_555 1_555 yes
C(11) C(14B) 1.9263(6) 1_555 1_555 yes
C(12) C(12B) 2.2033(9) 1_555 1_555 yes
C(14) C(15B) 1.8685(6) 1_555 1_555 yes
C(15) C(14B) 2.0950(6) 1_555 1_555 yes
C(9B) C(4) 1.5119(3) 1_555 1_555 yes
C(1) C(2) 1.3660(6) 1_555 1_555 yes
C(2) C(2) 1.4209(9) 1_555 3_555 yes
C(3) C(4) 1.4103(4) 1_555 1_555 yes
C(3) C(8) 1.4202(4) 1_555 1_555 yes
C(4) C(5) 1.4036(4) 1_555 1_555 yes
C(5) C(6) 1.3883(5) 1_555 1_555 yes
C(6) C(7) 1.3959(5) 1_555 1_555 yes
C(6) C(16) 1.5278(5) 1_555 1_555 yes
C(7) C(8) 1.3977(4) 1_555 1_555 yes
C(8) C(20) 1.5111(4) 1_555 1_555 yes
C(16) C(17) 1.5323(8) 1_555 1_555 yes
C(16) C(18) 1.5355(7) 1_555 1_555 yes
C(16) C(19) 1.5311(6) 1_555 1_555 yes
C(31) C(32) 1.3835(13) 1_555 1_555 yes
C(31) C(32) 1.3835(13) 1_555 2_555 yes
C(32) C(33) 1.3828(17) 1_555 1_555 yes
C(33) C(34) 1.3895(14) 1_555 1_555 yes
C(33) C(34) 1.3895(14) 1_555 2_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
GE(1) GE(1) C(1) 101.572(12) 3_555 1_555 1_555 yes
GE(1) GE(1) C(3) 136.922(10) 3_555 1_555 1_555 yes
C(1) GE(1) C(3) 106.631(15) 1_555 1_555 1_555 yes
C(9) SI(1) C(10) 109.48(2) 1_555 1_555 1_555 yes
C(9) SI(1) C(11) 113.02(3) 1_555 1_555 1_555 yes
C(9) SI(1) C(12) 109.40(3) 1_555 1_555 1_555 yes
C(9) SI(1) C(9B) 0.166(9) 1_555 1_555 1_555 yes
C(9) SI(1) C(10B) 117.638(19) 1_555 1_555 1_555 yes
C(9) SI(1) C(11B) 120.507(19) 1_555 1_555 1_555 yes
C(10) SI(1) C(11) 107.63(3) 1_555 1_555 1_555 yes
C(10) SI(1) C(12) 107.73(3) 1_555 1_555 1_555 yes
C(10) SI(1) C(9B) 109.36(2) 1_555 1_555 1_555 yes
C(10) SI(1) C(10B) 12.077(15) 1_555 1_555 1_555 yes
C(10) SI(1) C(11B) 120.56(2) 1_555 1_555 1_555 yes
C(11) SI(1) C(12) 109.42(4) 1_555 1_555 1_555 yes
C(11) SI(1) C(9B) 113.18(2) 1_555 1_555 1_555 yes
C(11) SI(1) C(10B) 95.77(2) 1_555 1_555 1_555 yes
C(11) SI(1) C(11B) 81.35(2) 1_555 1_555 1_555 yes
C(12) SI(1) C(9B) 109.37(3) 1_555 1_555 1_555 yes
C(12) SI(1) C(10B) 110.82(3) 1_555 1_555 1_555 yes
C(12) SI(1) C(11B) 28.19(3) 1_555 1_555 1_555 yes
C(9B) SI(1) C(10B) 117.530(17) 1_555 1_555 1_555 yes
C(9B) SI(1) C(11B) 120.555(16) 1_555 1_555 1_555 yes
C(10B) SI(1) C(11B) 117.603(16) 1_555 1_555 1_555 yes
C(9) SI(2) C(13) 110.69(2) 1_555 1_555 1_555 yes
C(9) SI(2) C(14) 109.28(2) 1_555 1_555 1_555 yes
C(9) SI(2) C(15) 112.70(2) 1_555 1_555 1_555 yes
C(9) SI(2) C(9B) 0.173(10) 1_555 1_555 1_555 yes
C(9) SI(2) C(13B) 104.273(16) 1_555 1_555 1_555 yes
C(9) SI(2) C(15B) 129.72(2) 1_555 1_555 1_555 yes
C(13) SI(2) C(14) 108.39(3) 1_555 1_555 1_555 yes
C(13) SI(2) C(15) 108.91(3) 1_555 1_555 1_555 yes
C(13) SI(2) C(9B) 110.65(2) 1_555 1_555 1_555 yes
C(13) SI(2) C(13B) 10.969(16) 1_555 1_555 1_555 yes
C(13) SI(2) C(15B) 118.13(2) 1_555 1_555 1_555 yes
C(14) SI(2) C(15) 106.71(3) 1_555 1_555 1_555 yes
C(14) SI(2) C(9B) 109.14(2) 1_555 1_555 1_555 yes
C(14) SI(2) C(13B) 103.35(2) 1_555 1_555 1_555 yes
C(14) SI(2) C(15B) 66.51(2) 1_555 1_555 1_555 yes
C(15) SI(2) C(9B) 112.87(2) 1_555 1_555 1_555 yes
C(15) SI(2) C(13B) 119.88(2) 1_555 1_555 1_555 yes
C(15) SI(2) C(15B) 40.37(2) 1_555 1_555 1_555 yes
C(9B) SI(2) C(13B) 104.212(13) 1_555 1_555 1_555 yes
C(9B) SI(2) C(15B) 129.799(18) 1_555 1_555 1_555 yes
C(9B) SI(2) H(9B) 30.536(4) 1_555 1_555 1_555 yes
C(13B) SI(2) C(15B) 125.804(17) 1_555 1_555 1_555 yes
C(9) SI(1B) C(10) 109.957(18) 1_555 1_555 1_555 yes
C(9) SI(1B) C(12) 123.17(3) 1_555 1_555 1_555 yes
C(9) SI(1B) C(9B) 0.177(9) 1_555 1_555 1_555 yes
C(9) SI(1B) C(10B) 111.199(9) 1_555 1_555 1_555 yes
C(9) SI(1B) C(11B) 115.513(9) 1_555 1_555 1_555 yes
C(9) SI(1B) C(12B) 103.164(9) 1_555 1_555 1_555 yes
C(10) SI(1B) C(12) 126.09(3) 1_555 1_555 1_555 yes
C(10) SI(1B) C(9B) 109.916(16) 1_555 1_555 1_555 yes
C(10) SI(1B) C(10B) 12.440(15) 1_555 1_555 1_555 yes
C(10) SI(1B) C(11B) 119.413(16) 1_555 1_555 1_555 yes
C(10) SI(1B) C(12B) 97.943(15) 1_555 1_555 1_555 yes
C(12) SI(1B) C(9B) 123.24(2) 1_555 1_555 1_555 yes
C(12) SI(1B) C(10B) 121.44(3) 1_555 1_555 1_555 yes
C(12) SI(1B) C(11B) 28.51(3) 1_555 1_555 1_555 yes
C(12) SI(1B) C(12B) 79.48(3) 1_555 1_555 1_555 yes
C(9B) SI(1B) C(10B) 111.19736038678 1_555 1_555 1_555 yes
C(9B) SI(1B) C(11B) 115.6574667076 1_555 1_555 1_555 yes
C(9B) SI(1B) C(12B) 103.00727080238 1_555 1_555 1_555 yes
C(10B) SI(1B) C(11B) 109.48514775717 1_555 1_555 1_555 yes
C(10B) SI(1B) C(12B) 109.14554033401 1_555 1_555 1_555 yes
C(11B) SI(1B) C(12B) 107.97733530676 1_555 1_555 1_555 yes
C(9) SI(2B) C(13) 116.609(18) 1_555 1_555 1_555 yes
C(9) SI(2B) C(15) 119.208(19) 1_555 1_555 1_555 yes
C(9) SI(2B) C(9B) 0.152(10) 1_555 1_555 1_555 yes
C(9) SI(2B) C(13B) 106.171(9) 1_555 1_555 1_555 yes
C(9) SI(2B) C(14B) 115.479(10) 1_555 1_555 1_555 yes
C(9) SI(2B) C(15B) 109.562(9) 1_555 1_555 1_555 yes
C(13) SI(2B) C(15) 121.85(2) 1_555 1_555 1_555 yes
C(13) SI(2B) C(9B) 116.484(16) 1_555 1_555 1_555 yes
C(13) SI(2B) C(13B) 10.858(17) 1_555 1_555 1_555 yes
C(13) SI(2B) C(14B) 99.136(18) 1_555 1_555 1_555 yes
C(13) SI(2B) C(15B) 106.448(16) 1_555 1_555 1_555 yes
C(15) SI(2B) C(9B) 119.302(16) 1_555 1_555 1_555 yes
C(15) SI(2B) C(13B) 130.590(17) 1_555 1_555 1_555 yes
C(15) SI(2B) C(14B) 70.71(2) 1_555 1_555 1_555 yes
C(15) SI(2B) C(15B) 39.27(2) 1_555 1_555 1_555 yes
C(9B) SI(2B) C(13B) 106.04197360075 1_555 1_555 1_555 yes
C(9B) SI(2B) C(14B) 115.61131925412 1_555 1_555 1_555 yes
C(9B) SI(2B) C(15B) 109.5516232784 1_555 1_555 1_555 yes
C(13B) SI(2B) C(14B) 107.51723554051 1_555 1_555 1_555 yes
C(13B) SI(2B) C(15B) 109.12567276122 1_555 1_555 1_555 yes
C(14B) SI(2B) C(15B) 108.80581601895 1_555 1_555 1_555 yes
C(20) SI(3) C(21) 107.91(2) 1_555 1_555 1_555 yes
C(20) SI(3) C(22) 115.09(2) 1_555 1_555 1_555 yes
C(20) SI(3) C(23) 108.21(3) 1_555 1_555 1_555 yes
C(21) SI(3) C(22) 105.69(3) 1_555 1_555 1_555 yes
C(21) SI(3) C(23) 110.07(3) 1_555 1_555 1_555 yes
C(22) SI(3) C(23) 109.80(3) 1_555 1_555 1_555 yes
C(20) SI(4) C(24) 110.69(2) 1_555 1_555 1_555 yes
C(20) SI(4) C(25) 109.21(2) 1_555 1_555 1_555 yes
C(20) SI(4) C(26) 112.97(3) 1_555 1_555 1_555 yes
C(24) SI(4) C(25) 109.91(4) 1_555 1_555 1_555 yes
C(24) SI(4) C(26) 107.42(4) 1_555 1_555 1_555 yes
C(25) SI(4) C(26) 106.53(3) 1_555 1_555 1_555 yes
SI(1) C(9) SI(2) 116.45(2) 1_555 1_555 1_555 yes
SI(1) C(9) SI(1B) 22.846(11) 1_555 1_555 1_555 yes
SI(1) C(9) SI(2B) 94.345(17) 1_555 1_555 1_555 yes
SI(1) C(9) C(4) 112.22(2) 1_555 1_555 1_555 yes
SI(2) C(9) SI(1B) 136.048(19) 1_555 1_555 1_555 yes
SI(2) C(9) SI(2B) 22.774(10) 1_555 1_555 1_555 yes
SI(2) C(9) C(4) 110.50(2) 1_555 1_555 1_555 yes
SI(1B) C(9) SI(2B) 115.484(15) 1_555 1_555 1_555 yes
SI(1B) C(9) C(4) 106.03(2) 1_555 1_555 1_555 yes
SI(2B) C(9) C(4) 118.33(2) 1_555 1_555 1_555 yes
SI(1) C(10) SI(1B) 23.642(12) 1_555 1_555 1_555 yes
SI(1) C(11) C(14B) 104.58(3) 1_555 1_555 1_555 yes
SI(1) C(12) SI(1B) 23.623(14) 1_555 1_555 1_555 yes
SI(1) C(12) C(12B) 80.44(3) 1_555 1_555 1_555 yes
SI(1B) C(12) C(12B) 56.82(3) 1_555 1_555 1_555 yes
SI(2) C(13) SI(2B) 23.536(11) 1_555 1_555 1_555 yes
SI(2) C(14) C(15B) 46.698(17) 1_555 1_555 1_555 yes
SI(2) C(15) SI(2B) 23.596(11) 1_555 1_555 1_555 yes
SI(2) C(15) C(14B) 81.37(2) 1_555 1_555 1_555 yes
SI(2B) C(15) C(14B) 57.846(16) 1_555 1_555 1_555 yes
SI(1) C(9B) SI(2) 116.264(14) 1_555 1_555 1_555 yes
SI(1) C(9B) SI(1B) 22.833(10) 1_555 1_555 1_555 yes
SI(1) C(9B) SI(2B) 94.167(11) 1_555 1_555 1_555 yes
SI(1) C(9B) C(4) 112.060(16) 1_555 1_555 1_555 yes
SI(2) C(9B) SI(1B) 135.908(9) 1_555 1_555 1_555 yes
SI(2) C(9B) SI(2B) 22.745(9) 1_555 1_555 1_555 yes
SI(2) C(9B) C(4) 110.379(14) 1_555 1_555 1_555 yes
SI(1B) C(9B) SI(2B) 115.32004504198 1_555 1_555 1_555 yes
SI(1B) C(9B) C(4) 105.980(12) 1_555 1_555 1_555 yes
SI(2B) C(9B) C(4) 118.091(11) 1_555 1_555 1_555 yes
SI(1) C(10B) SI(1B) 24.100(11) 1_555 1_555 1_555 yes
SI(1) C(11B) SI(1B) 23.936(11) 1_555 1_555 1_555 yes
SI(1B) C(12B) C(12) 43.695(16) 1_555 1_555 1_555 yes
SI(2) C(13B) SI(2B) 22.659(9) 1_555 1_555 1_555 yes
SI(2B) C(14B) C(11) 101.784(14) 1_555 1_555 1_555 yes
SI(2B) C(14B) C(15) 51.445(14) 1_555 1_555 1_555 yes
C(11) C(14B) C(15) 130.55(2) 1_555 1_555 1_555 yes
SI(2) C(15B) SI(2B) 22.584(12) 1_555 1_555 1_555 yes
SI(2) C(15B) C(14) 66.795(19) 1_555 1_555 1_555 yes
SI(2B) C(15B) C(14) 89.269(16) 1_555 1_555 1_555 yes
GE(1) C(1) C(2) 129.14(3) 1_555 1_555 1_555 yes
C(1) C(2) C(2) 127.96(2) 1_555 1_555 3_555 yes
GE(1) C(3) C(4) 119.64(2) 1_555 1_555 1_555 yes
GE(1) C(3) C(8) 120.45(2) 1_555 1_555 1_555 yes
C(4) C(3) C(8) 119.40(3) 1_555 1_555 1_555 yes
C(9) C(4) C(9B) 0.224(12) 1_555 1_555 1_555 yes
C(9) C(4) C(3) 123.45(3) 1_555 1_555 1_555 yes
C(9) C(4) C(5) 117.35(3) 1_555 1_555 1_555 yes
C(9B) C(4) C(3) 123.23(2) 1_555 1_555 1_555 yes
C(9B) C(4) C(5) 117.58(3) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 119.20(3) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 122.45(3) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 117.40(3) 1_555 1_555 1_555 yes
C(5) C(6) C(16) 122.22(3) 1_555 1_555 1_555 yes
C(7) C(6) C(16) 120.35(3) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 122.80(3) 1_555 1_555 1_555 yes
C(3) C(8) C(7) 118.72(3) 1_555 1_555 1_555 yes
C(3) C(8) C(20) 123.98(3) 1_555 1_555 1_555 yes
C(7) C(8) C(20) 117.27(3) 1_555 1_555 1_555 yes
C(6) C(16) C(17) 108.80(4) 1_555 1_555 1_555 yes
C(6) C(16) C(18) 112.02(3) 1_555 1_555 1_555 yes
C(6) C(16) C(19) 110.27(4) 1_555 1_555 1_555 yes
C(17) C(16) C(18) 108.47(5) 1_555 1_555 1_555 yes
C(17) C(16) C(19) 109.45(5) 1_555 1_555 1_555 yes
C(18) C(16) C(19) 107.78(4) 1_555 1_555 1_555 yes
SI(3) C(20) SI(4) 117.50(2) 1_555 1_555 1_555 yes
SI(3) C(20) C(8) 109.95(2) 1_555 1_555 1_555 yes
SI(4) C(20) C(8) 114.24(2) 1_555 1_555 1_555 yes
C(32) C(31) C(32) 119.54(14) 1_555 1_555 2_555 yes
C(31) C(32) C(33) 120.34(9) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 120.34(9) 2_555 1_555 1_555 yes
C(32) C(33) C(34) 120.32(10) 1_555 1_555 1_555 yes
C(32) C(33) C(34) 120.32(10) 1_555 1_555 2_555 yes
C(33) C(34) C(33) 119.13(15) 1_555 1_555 2_555 yes

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
