# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_wa3163
_database_code_depnum_ccdc_archive 'CCDC 2260148'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_wa3163              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal scattered weakly showing almost no diffraction 
above d=1 A. Therefore all the data above the diffraction limit were
discarded.
;
_vrf_PLAT213_wa3163              
;
PROBLEM: Atom Br3B            has ADP max/min Ratio .....        4.7 prolat
RESPONSE: This atom belongs to the disordered SiHBr2 group
;
_vrf_PLAT341_wa3163              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0196 Ang.  
RESPONSE: The crystal scattered weakly.
;
_vrf_PLAT910_wa3163              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         36 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br32 H12 Si32, C16 H36 N, Cl [+ solvent]'
_chemical_formula_sum            'C16 H48 Br32 Cl N Si32'
_chemical_formula_weight         3746.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   13.8596(8)
_cell_length_b                   26.5550(17)
_cell_length_c                   29.2504(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10765.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6357
_cell_measurement_theta_min      3.9610
_cell_measurement_theta_max      20.7130

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_F_000             6944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    12.292
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_T_min  0.77940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.259 138 83 'could be C6H4F2'
2 0.250 0.250 0.759 138 83 'could be C6H4F2'
3 0.750 0.750 0.241 138 83 'could be C6H4F2'
4 0.750 0.750 0.741 138 83 'could be C6H4F2'
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            71223
_diffrn_reflns_av_unetI/netI     0.1333
_diffrn_reflns_av_R_equivalents  0.1541
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.799
_diffrn_reflns_theta_max         20.822
_diffrn_reflns_theta_full        20.822
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5612
_reflns_number_gt                2884
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5612
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0870
_refine_ls_wR_factor_gt          0.0822
_refine_ls_goodness_of_fit_ref   0.724
_refine_ls_restrained_S_all      0.724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.500000 0.500000 0.500000 0.0213(10) Uani 1 2 d S . P . .
Si1 Si 0.5878(2) 0.39283(14) 0.45967(11) 0.0318(10) Uani 1 1 d . . . . .
Si2 Si 0.5639(2) 0.45297(13) 0.40069(11) 0.0300(9) Uani 1 1 d . . . . .
Si3 Si 0.3984(2) 0.47487(14) 0.39922(11) 0.0312(10) Uani 1 1 d . . . . .
Si4 Si 0.3192(2) 0.42958(13) 0.45779(12) 0.0330(10) Uani 1 1 d . . . . .
Si5 Si 0.4384(2) 0.38048(13) 0.49526(11) 0.0321(10) Uani 1 1 d . . . . .
Si6 Si 0.4501(2) 0.40705(13) 0.57222(11) 0.0291(10) Uani 1 1 d . . . . .
Si7 Si 0.6071(2) 0.43874(13) 0.58191(11) 0.0263(9) Uani 1 1 d . . . . .
Si8 Si 0.6949(2) 0.42846(13) 0.51362(11) 0.0278(9) Uani 1 1 d . . . . .
Si9 Si 0.7309(2) 0.50990(14) 0.48812(11) 0.0295(9) Uani 1 1 d . . . . .
Si10 Si 0.6568(2) 0.52542(14) 0.41717(11) 0.0303(10) Uani 1 1 d . . . . .
Br2 Br 0.60789(12) 0.42166(6) 0.33276(5) 0.0638(5) Uani 1 1 d . . . . .
Br5 Br 0.40089(11) 0.29875(5) 0.49031(5) 0.0558(4) Uani 1 1 d . . . . .
Br7 Br 0.67302(9) 0.39551(6) 0.64066(4) 0.0476(4) Uani 1 1 d . . . . .
Br9 Br 0.89010(9) 0.51555(6) 0.47760(5) 0.0538(5) Uani 1 1 d . . . . .
Si11 Si 0.6419(3) 0.31622(15) 0.43091(12) 0.0455(12) Uani 1 1 d . . . . .
H11 H 0.644734 0.282233 0.464096 0.055 Uiso 1 1 calc R U . . .
Br11 Br 0.54420(13) 0.29025(6) 0.37560(5) 0.0730(6) Uani 1 1 d . . . . .
Br12 Br 0.78864(11) 0.32753(6) 0.40243(5) 0.0669(5) Uani 1 1 d . . . . .
Si12 Si 0.3330(3) 0.46241(16) 0.32661(12) 0.0471(12) Uani 1 1 d . . . . .
H12A H 0.244010 0.480670 0.326200 0.057 Uiso 0.6 1 d . U P A 5
H12C H 0.335250 0.413560 0.317260 0.057 Uiso 0.3 1 d . U P B 4
H12B H 0.387790 0.484200 0.295140 0.057 Uiso 0.1 1 d . U P C 6
Br21 Br 0.41804(16) 0.50224(8) 0.27484(6) 0.0901(7) Uani 0.9 1 d . . P D 1
Br22 Br 0.32595(16) 0.38111(8) 0.31487(7) 0.0572(6) Uani 0.7 1 d . . P D 2
Br23 Br 0.1826(3) 0.48886(17) 0.32066(13) 0.0782(15) Uani 0.4 1 d . . P D 3
Si13 Si 0.1930(3) 0.37581(18) 0.43742(15) 0.0640(14) Uani 1 1 d . . . . .
H13A H 0.124096 0.405980 0.421971 0.077 Uiso 0.2 1 calc R U P E 2
H13 H 0.227357 0.339444 0.410957 0.077 Uiso 0.8 1 calc R U P F 1
Br31 Br 0.13283(12) 0.34201(7) 0.50024(7) 0.0859(6) Uani 1 1 d . . . . .
Br32 Br 0.2171(8) 0.3274(4) 0.3867(4) 0.133(5) Uani 0.2 1 d . . P G 2
Br33 Br 0.07957(15) 0.41504(9) 0.40115(8) 0.0902(8) Uani 0.8 1 d . . P G 1
Si14 Si 0.4228(3) 0.34013(15) 0.62259(12) 0.0457(11) Uani 1 1 d . . . . .
H14 H 0.438345 0.355640 0.665041 0.055 Uiso 1 1 calc R U . . .
Br41 Br 0.51778(13) 0.27565(6) 0.60785(5) 0.0759(6) Uani 1 1 d . . . . .
Br42 Br 0.27142(14) 0.31731(8) 0.61570(7) 0.1074(7) Uani 1 1 d . . . . .
Si15 Si 0.8408(3) 0.38760(16) 0.52627(13) 0.0466(12) Uani 1 1 d . . . . .
H15 H 0.895352 0.389746 0.489098 0.056 Uiso 1 1 calc R U . . .
Br51 Br 0.91288(10) 0.42642(7) 0.58379(5) 0.0679(5) Uani 1 1 d . . . . .
Br52 Br 0.81419(13) 0.30876(6) 0.54547(6) 0.0800(6) Uani 1 1 d . . . . .
Si16 Si 0.7776(3) 0.53928(17) 0.36283(13) 0.0525(13) Uani 1 1 d . . . . .
H16A H 0.729288 0.543338 0.323883 0.063 Uiso 0.1 1 calc R U P H 2
H16 H 0.833833 0.576620 0.376844 0.063 Uiso 0.9 1 calc R U P I 1
Br61 Br 0.86565(12) 0.47125(7) 0.35304(5) 0.0812(6) Uani 1 1 d . . . . .
Br62 Br 0.8471(10) 0.6107(7) 0.3696(6) 0.077(6) Uani 0.1 1 d . . P J 2
Br63 Br 0.70896(13) 0.56061(8) 0.29823(5) 0.0792(7) Uani 0.9 1 d . . P J 1
N1 N 0.750000 0.250000 0.7429(4) 0.030(4) Uani 1 2 d S T P . .
C3 C 0.9312(12) 0.3512(6) 0.6959(5) 0.084(6) Uani 1 1 d . . . . .
H3AA H 0.977632 0.325968 0.684263 0.101 Uiso 0.8 1 calc R U P K 1
H3AB H 0.889932 0.361343 0.669838 0.101 Uiso 0.8 1 calc R U P K 1
H3A H 0.913164 0.338009 0.665423 0.101 Uiso 0.2 1 calc R U P L 2
H3B H 0.914743 0.387505 0.696101 0.101 Uiso 0.2 1 calc R U P L 2
C5 C 0.6873(9) 0.2796(5) 0.7737(4) 0.042(4) Uani 1 1 d . . . . .
H5A H 0.729274 0.300758 0.793255 0.050 Uiso 1 1 calc R U . . .
H5B H 0.653082 0.255812 0.794074 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6113(10) 0.3142(5) 0.7515(4) 0.056(4) Uani 1 1 d . . . . .
H6A H 0.564016 0.293630 0.734335 0.067 Uiso 1 1 calc R U . . .
H6B H 0.643213 0.337346 0.729633 0.067 Uiso 1 1 calc R U . . .
C1 C 0.8069(10) 0.2831(5) 0.7107(4) 0.046(4) Uani 1 1 d . . . . .
H1A H 0.851501 0.261548 0.692988 0.055 Uiso 1 1 calc R U . . .
H1B H 0.761359 0.298647 0.688725 0.055 Uiso 1 1 calc R U . . .
C2 C 0.8643(11) 0.3242(6) 0.7326(5) 0.069(5) Uani 1 1 d . . . . .
H2A H 0.904777 0.309893 0.757274 0.083 Uiso 1 1 calc R U . . .
H2B H 0.820030 0.349194 0.746438 0.083 Uiso 1 1 calc R U . . .
C7 C 0.5580(11) 0.3455(6) 0.7891(5) 0.080(6) Uani 1 1 d . . . . .
H7A H 0.532469 0.322207 0.812624 0.096 Uiso 1 1 calc R U . . .
H7B H 0.604756 0.368256 0.804128 0.096 Uiso 1 1 calc R U . . .
C4A C 0.9836(16) 0.3934(9) 0.7097(7) 0.093(7) Uiso 0.8 1 d . . P M 1
H4AA H 0.941311 0.423032 0.709727 0.140 Uiso 0.8 1 calc R U P M 1
H4AB H 1.037316 0.399000 0.688559 0.140 Uiso 0.8 1 calc R U P M 1
H4AC H 1.008830 0.387930 0.740619 0.140 Uiso 0.8 1 calc R U P M 1
C4B C 1.026(4) 0.347(2) 0.6998(19) 0.031(17) Uiso 0.2 1 d . . P M 2
H4BA H 1.043744 0.345818 0.732173 0.047 Uiso 0.2 1 calc R U P M 2
H4BB H 1.056650 0.376996 0.685753 0.047 Uiso 0.2 1 calc R U P M 2
H4BC H 1.048266 0.316914 0.684212 0.047 Uiso 0.2 1 calc R U P M 2
C8 C 0.4797(12) 0.3748(7) 0.7708(5) 0.098(6) Uani 1 1 d . . . . .
H8A H 0.505514 0.400897 0.750504 0.148 Uiso 1 1 calc R U . . .
H8B H 0.444287 0.390756 0.795967 0.148 Uiso 1 1 calc R U . . .
H8C H 0.436096 0.352860 0.753603 0.148 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si9 3.230(3) 5_666 ?
Cl1 Si9 3.230(3) . ?
Cl1 Si7 3.255(3) . ?
Cl1 Si7 3.255(3) 5_666 ?
Cl1 Si2 3.283(3) 5_666 ?
Cl1 Si2 3.283(3) . ?
Cl1 Si5 3.289(4) 5_666 ?
Cl1 Si5 3.290(4) . ?
Cl1 Si1 3.312(3) 5_666 ?
Cl1 Si1 3.312(3) . ?
Cl1 Si6 3.322(3) 5_666 ?
Cl1 Si6 3.322(3) . ?
Cl1 Si10 3.324(3) 5_666 ?
Cl1 Si10 3.324(3) . ?
Cl1 Si8 3.326(3) . ?
Cl1 Si8 3.326(3) 5_666 ?
Cl1 Si3 3.334(3) 5_666 ?
Cl1 Si3 3.334(3) . ?
Cl1 Si4 3.361(3) . ?
Cl1 Si4 3.361(3) 5_666 ?
Si1 Si11 2.326(5) . ?
Si1 Si5 2.341(5) . ?
Si1 Si8 2.364(5) . ?
Si1 Si2 2.374(5) . ?
Si2 Br2 2.239(3) . ?
Si2 Si10 2.365(5) . ?
Si2 Si3 2.366(5) . ?
Si3 Si12 2.333(5) . ?
Si3 Si7 2.361(5) 5_666 ?
Si3 Si4 2.363(5) . ?
Si4 Si13 2.335(5) . ?
Si4 Si9 2.360(5) 5_666 ?
Si4 Si5 2.373(5) . ?
Si5 Br5 2.237(4) . ?
Si5 Si6 2.365(5) . ?
Si6 Si14 2.339(5) . ?
Si6 Si10 2.347(5) 5_666 ?
Si6 Si7 2.351(5) . ?
Si7 Br7 2.259(3) . ?
Si7 Si8 2.355(5) . ?
Si8 Si15 2.324(5) . ?
Si8 Si9 2.342(5) . ?
Si9 Br9 2.233(3) . ?
Si9 Si10 2.352(5) . ?
Si10 Si16 2.338(5) . ?
Si11 Br12 2.218(4) . ?
Si11 Br11 2.220(4) . ?
Si11 H11 1.3260 . ?
Si12 Br22 2.188(5) . ?
Si12 Br21 2.191(5) . ?
Si12 Br23 2.207(5) . ?
Si12 H12A 1.3259 . ?
Si12 H12C 1.3261 . ?
Si12 H12B 1.3257 . ?
Si13 Br32 1.990(11) . ?
Si13 Br33 2.164(5) . ?
Si13 Br31 2.209(5) . ?
Si13 H13A 1.3260 . ?
Si13 H13 1.3260 . ?
Si14 Br42 2.193(4) . ?
Si14 Br41 2.203(4) . ?
Si14 H14 1.3260 . ?
Br42 Br62 2.558(18) 5_666 ?
Si15 Br52 2.199(4) . ?
Si15 Br51 2.212(4) . ?
Si15 H15 1.3260 . ?
Si16 Br62 2.136(18) . ?
Si16 Br63 2.190(4) . ?
Si16 Br61 2.199(4) . ?
Si16 H16A 1.3260 . ?
Si16 H16 1.3260 . ?
N1 C5 1.479(12) 2_655 ?
N1 C5 1.479(12) . ?
N1 C1 1.511(13) . ?
N1 C1 1.511(13) 2_655 ?
C3 C4B 1.32(5) . ?
C3 C4A 1.40(2) . ?
C3 C2 1.590(18) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.541(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.564(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1 C2 1.494(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 C8 1.438(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si9 Cl1 Si9 180.0 5_666 . ?
Si9 Cl1 Si7 109.40(8) 5_666 . ?
Si9 Cl1 Si7 70.60(8) . . ?
Si9 Cl1 Si7 70.60(8) 5_666 5_666 ?
Si9 Cl1 Si7 109.40(8) . 5_666 ?
Si7 Cl1 Si7 180.0 . 5_666 ?
Si9 Cl1 Si2 70.65(9) 5_666 5_666 ?
Si9 Cl1 Si2 109.35(9) . 5_666 ?
Si7 Cl1 Si2 70.23(8) . 5_666 ?
Si7 Cl1 Si2 109.77(8) 5_666 5_666 ?
Si9 Cl1 Si2 109.35(9) 5_666 . ?
Si9 Cl1 Si2 70.65(9) . . ?
Si7 Cl1 Si2 109.77(8) . . ?
Si7 Cl1 Si2 70.23(8) 5_666 . ?
Si2 Cl1 Si2 180.00(11) 5_666 . ?
Si9 Cl1 Si5 109.34(9) 5_666 5_666 ?
Si9 Cl1 Si5 70.66(9) . 5_666 ?
Si7 Cl1 Si5 109.44(9) . 5_666 ?
Si7 Cl1 Si5 70.56(9) 5_666 5_666 ?
Si2 Cl1 Si5 70.47(9) 5_666 5_666 ?
Si2 Cl1 Si5 109.53(9) . 5_666 ?
Si9 Cl1 Si5 70.66(9) 5_666 . ?
Si9 Cl1 Si5 109.34(9) . . ?
Si7 Cl1 Si5 70.56(9) . . ?
Si7 Cl1 Si5 109.44(9) 5_666 . ?
Si2 Cl1 Si5 109.53(9) 5_666 . ?
Si2 Cl1 Si5 70.47(9) . . ?
Si5 Cl1 Si5 180.0 5_666 . ?
Si9 Cl1 Si1 70.58(9) 5_666 5_666 ?
Si9 Cl1 Si1 109.42(9) . 5_666 ?
Si7 Cl1 Si1 109.57(8) . 5_666 ?
Si7 Cl1 Si1 70.43(8) 5_666 5_666 ?
Si2 Cl1 Si1 42.19(8) 5_666 5_666 ?
Si2 Cl1 Si1 137.81(8) . 5_666 ?
Si5 Cl1 Si1 41.53(9) 5_666 5_666 ?
Si5 Cl1 Si1 138.47(9) . 5_666 ?
Si9 Cl1 Si1 109.42(9) 5_666 . ?
Si9 Cl1 Si1 70.58(9) . . ?
Si7 Cl1 Si1 70.43(8) . . ?
Si7 Cl1 Si1 109.57(8) 5_666 . ?
Si2 Cl1 Si1 137.81(8) 5_666 . ?
Si2 Cl1 Si1 42.19(8) . . ?
Si5 Cl1 Si1 138.47(9) 5_666 . ?
Si5 Cl1 Si1 41.53(9) . . ?
Si1 Cl1 Si1 180.00(10) 5_666 . ?
Si9 Cl1 Si6 109.58(8) 5_666 5_666 ?
Si9 Cl1 Si6 70.41(8) . 5_666 ?
Si7 Cl1 Si6 138.13(8) . 5_666 ?
Si7 Cl1 Si6 41.87(8) 5_666 5_666 ?
Si2 Cl1 Si6 109.64(9) 5_666 5_666 ?
Si2 Cl1 Si6 70.36(9) . 5_666 ?
Si5 Cl1 Si6 41.91(8) 5_666 5_666 ?
Si5 Cl1 Si6 138.09(8) . 5_666 ?
Si1 Cl1 Si6 70.40(8) 5_666 5_666 ?
Si1 Cl1 Si6 109.60(8) . 5_666 ?
Si9 Cl1 Si6 70.42(8) 5_666 . ?
Si9 Cl1 Si6 109.58(8) . . ?
Si7 Cl1 Si6 41.87(8) . . ?
Si7 Cl1 Si6 138.13(8) 5_666 . ?
Si2 Cl1 Si6 70.36(9) 5_666 . ?
Si2 Cl1 Si6 109.64(9) . . ?
Si5 Cl1 Si6 138.09(8) 5_666 . ?
Si5 Cl1 Si6 41.91(8) . . ?
Si1 Cl1 Si6 109.60(8) 5_666 . ?
Si1 Cl1 Si6 70.40(8) . . ?
Si6 Cl1 Si6 180.00(8) 5_666 . ?
Si9 Cl1 Si10 42.03(8) 5_666 5_666 ?
Si9 Cl1 Si10 137.97(8) . 5_666 ?
Si7 Cl1 Si10 70.13(8) . 5_666 ?
Si7 Cl1 Si10 109.87(8) 5_666 5_666 ?
Si2 Cl1 Si10 41.94(9) 5_666 5_666 ?
Si2 Cl1 Si10 138.06(9) . 5_666 ?
Si5 Cl1 Si10 109.57(9) 5_666 5_666 ?
Si5 Cl1 Si10 70.43(9) . 5_666 ?
Si1 Cl1 Si10 71.02(9) 5_666 5_666 ?
Si1 Cl1 Si10 108.98(9) . 5_666 ?
Si6 Cl1 Si10 138.64(8) 5_666 5_666 ?
Si6 Cl1 Si10 41.36(8) . 5_666 ?
Si9 Cl1 Si10 137.97(8) 5_666 . ?
Si9 Cl1 Si10 42.03(8) . . ?
Si7 Cl1 Si10 109.87(8) . . ?
Si7 Cl1 Si10 70.13(8) 5_666 . ?
Si2 Cl1 Si10 138.06(9) 5_666 . ?
Si2 Cl1 Si10 41.94(9) . . ?
Si5 Cl1 Si10 70.43(9) 5_666 . ?
Si5 Cl1 Si10 109.57(9) . . ?
Si1 Cl1 Si10 108.98(9) 5_666 . ?
Si1 Cl1 Si10 71.02(9) . . ?
Si6 Cl1 Si10 41.36(8) 5_666 . ?
Si6 Cl1 Si10 138.64(8) . . ?
Si10 Cl1 Si10 180.00(8) 5_666 . ?
Si9 Cl1 Si8 138.18(9) 5_666 . ?
Si9 Cl1 Si8 41.82(9) . . ?
Si7 Cl1 Si8 41.91(8) . . ?
Si7 Cl1 Si8 138.09(8) 5_666 . ?
Si2 Cl1 Si8 109.28(8) 5_666 . ?
Si2 Cl1 Si8 70.72(8) . . ?
Si5 Cl1 Si8 109.59(8) 5_666 . ?
Si5 Cl1 Si8 70.41(8) . . ?
Si1 Cl1 Si8 138.28(9) 5_666 . ?
Si1 Cl1 Si8 41.72(8) . . ?
Si6 Cl1 Si8 109.36(8) 5_666 . ?
Si6 Cl1 Si8 70.64(8) . . ?
Si10 Cl1 Si8 109.12(8) 5_666 . ?
Si10 Cl1 Si8 70.88(8) . . ?
Si9 Cl1 Si8 41.82(9) 5_666 5_666 ?
Si9 Cl1 Si8 138.18(9) . 5_666 ?
Si7 Cl1 Si8 138.09(8) . 5_666 ?
Si7 Cl1 Si8 41.91(8) 5_666 5_666 ?
Si2 Cl1 Si8 70.72(8) 5_666 5_666 ?
Si2 Cl1 Si8 109.28(8) . 5_666 ?
Si5 Cl1 Si8 70.41(8) 5_666 5_666 ?
Si5 Cl1 Si8 109.59(8) . 5_666 ?
Si1 Cl1 Si8 41.72(8) 5_666 5_666 ?
Si1 Cl1 Si8 138.28(9) . 5_666 ?
Si6 Cl1 Si8 70.64(8) 5_666 5_666 ?
Si6 Cl1 Si8 109.36(8) . 5_666 ?
Si10 Cl1 Si8 70.88(8) 5_666 5_666 ?
Si10 Cl1 Si8 109.12(8) . 5_666 ?
Si8 Cl1 Si8 180.00(6) . 5_666 ?
Si9 Cl1 Si3 109.84(8) 5_666 5_666 ?
Si9 Cl1 Si3 70.15(8) . 5_666 ?
Si7 Cl1 Si3 41.97(9) . 5_666 ?
Si7 Cl1 Si3 138.03(9) 5_666 5_666 ?
Si2 Cl1 Si3 41.89(8) 5_666 5_666 ?
Si2 Cl1 Si3 138.11(8) . 5_666 ?
Si5 Cl1 Si3 70.13(9) 5_666 5_666 ?
Si5 Cl1 Si3 109.87(8) . 5_666 ?
Si1 Cl1 Si3 70.63(8) 5_666 5_666 ?
Si1 Cl1 Si3 109.37(8) . 5_666 ?
Si6 Cl1 Si3 109.01(9) 5_666 5_666 ?
Si6 Cl1 Si3 70.99(9) . 5_666 ?
Si10 Cl1 Si3 70.87(8) 5_666 5_666 ?
Si10 Cl1 Si3 109.14(9) . 5_666 ?
Si8 Cl1 Si3 70.46(8) . 5_666 ?
Si8 Cl1 Si3 109.54(8) 5_666 5_666 ?
Si9 Cl1 Si3 70.16(8) 5_666 . ?
Si9 Cl1 Si3 109.85(8) . . ?
Si7 Cl1 Si3 138.03(9) . . ?
Si7 Cl1 Si3 41.97(9) 5_666 . ?
Si2 Cl1 Si3 138.12(8) 5_666 . ?
Si2 Cl1 Si3 41.88(8) . . ?
Si5 Cl1 Si3 109.87(8) 5_666 . ?
Si5 Cl1 Si3 70.13(9) . . ?
Si1 Cl1 Si3 109.37(8) 5_666 . ?
Si1 Cl1 Si3 70.63(8) . . ?
Si6 Cl1 Si3 70.99(9) 5_666 . ?
Si6 Cl1 Si3 109.01(9) . . ?
Si10 Cl1 Si3 109.13(9) 5_666 . ?
Si10 Cl1 Si3 70.86(8) . . ?
Si8 Cl1 Si3 109.54(8) . . ?
Si8 Cl1 Si3 70.46(8) 5_666 . ?
Si3 Cl1 Si3 180.0 5_666 . ?
Si9 Cl1 Si4 41.90(9) 5_666 . ?
Si9 Cl1 Si4 138.10(9) . . ?
Si7 Cl1 Si4 109.42(9) . . ?
Si7 Cl1 Si4 70.58(9) 5_666 . ?
Si2 Cl1 Si4 109.61(9) 5_666 . ?
Si2 Cl1 Si4 70.39(9) . . ?
Si5 Cl1 Si4 138.22(8) 5_666 . ?
Si5 Cl1 Si4 41.78(9) . . ?
Si1 Cl1 Si4 109.57(9) 5_666 . ?
Si1 Cl1 Si4 70.43(9) . . ?
Si6 Cl1 Si4 109.57(8) 5_666 . ?
Si6 Cl1 Si4 70.43(8) . . ?
Si10 Cl1 Si4 70.58(9) 5_666 . ?
Si10 Cl1 Si4 109.42(9) . . ?
Si8 Cl1 Si4 109.36(9) . . ?
Si8 Cl1 Si4 70.64(9) 5_666 . ?
Si3 Cl1 Si4 138.66(8) 5_666 . ?
Si3 Cl1 Si4 41.34(8) . . ?
Si9 Cl1 Si4 138.10(9) 5_666 5_666 ?
Si9 Cl1 Si4 41.90(9) . 5_666 ?
Si7 Cl1 Si4 70.58(9) . 5_666 ?
Si7 Cl1 Si4 109.42(9) 5_666 5_666 ?
Si2 Cl1 Si4 70.39(9) 5_666 5_666 ?
Si2 Cl1 Si4 109.61(9) . 5_666 ?
Si5 Cl1 Si4 41.78(8) 5_666 5_666 ?
Si5 Cl1 Si4 138.22(9) . 5_666 ?
Si1 Cl1 Si4 70.43(9) 5_666 5_666 ?
Si1 Cl1 Si4 109.57(9) . 5_666 ?
Si6 Cl1 Si4 70.43(8) 5_666 5_666 ?
Si6 Cl1 Si4 109.57(8) . 5_666 ?
Si10 Cl1 Si4 109.42(9) 5_666 5_666 ?
Si10 Cl1 Si4 70.58(9) . 5_666 ?
Si8 Cl1 Si4 70.64(9) . 5_666 ?
Si8 Cl1 Si4 109.36(9) 5_666 5_666 ?
Si3 Cl1 Si4 41.34(8) 5_666 5_666 ?
Si3 Cl1 Si4 138.66(8) . 5_666 ?
Si4 Cl1 Si4 180.00(10) . 5_666 ?
Si11 Si1 Si5 108.9(2) . . ?
Si11 Si1 Si8 112.90(19) . . ?
Si5 Si1 Si8 108.33(17) . . ?
Si11 Si1 Si2 111.76(17) . . ?
Si5 Si1 Si2 107.08(18) . . ?
Si8 Si1 Si2 107.67(19) . . ?
Si11 Si1 Cl1 177.26(18) . . ?
Si5 Si1 Cl1 68.71(12) . . ?
Si8 Si1 Cl1 69.45(12) . . ?
Si2 Si1 Cl1 68.25(12) . . ?
Br2 Si2 Si10 109.55(17) . . ?
Br2 Si2 Si3 109.84(16) . . ?
Si10 Si2 Si3 109.36(18) . . ?
Br2 Si2 Si1 110.92(17) . . ?
Si10 Si2 Si1 108.85(17) . . ?
Si3 Si2 Si1 108.31(18) . . ?
Br2 Si2 Cl1 179.43(17) . . ?
Si10 Si2 Cl1 69.94(11) . . ?
Si3 Si2 Cl1 70.21(11) . . ?
Si1 Si2 Cl1 69.56(11) . . ?
Si12 Si3 Si7 109.75(18) . 5_666 ?
Si12 Si3 Si4 114.04(19) . . ?
Si7 Si3 Si4 108.06(17) 5_666 . ?
Si12 Si3 Si2 110.99(19) . . ?
Si7 Si3 Si2 105.45(18) 5_666 . ?
Si4 Si3 Si2 108.17(17) . . ?
Si12 Si3 Cl1 175.86(18) . . ?
Si7 Si3 Cl1 67.21(11) 5_666 . ?
Si4 Si3 Cl1 69.95(11) . . ?
Si2 Si3 Cl1 67.91(11) . . ?
Si13 Si4 Si9 111.5(2) . 5_666 ?
Si13 Si4 Si3 118.3(2) . . ?
Si9 Si4 Si3 106.03(18) 5_666 . ?
Si13 Si4 Si5 107.7(2) . . ?
Si9 Si4 Si5 105.63(17) 5_666 . ?
Si3 Si4 Si5 106.93(18) . . ?
Si13 Si4 Cl1 172.83(18) . . ?
Si9 Si4 Cl1 66.07(11) 5_666 . ?
Si3 Si4 Cl1 68.71(11) . . ?
Si5 Si4 Cl1 67.49(12) . . ?
Br5 Si5 Si1 108.22(17) . . ?
Br5 Si5 Si6 111.54(17) . . ?
Si1 Si5 Si6 108.72(18) . . ?
Br5 Si5 Si4 109.97(17) . . ?
Si1 Si5 Si4 109.47(18) . . ?
Si6 Si5 Si4 108.88(18) . . ?
Br5 Si5 Cl1 177.95(15) . . ?
Si1 Si5 Cl1 69.76(12) . . ?
Si6 Si5 Cl1 69.77(12) . . ?
Si4 Si5 Cl1 70.73(12) . . ?
Si14 Si6 Si10 113.27(18) . 5_666 ?
Si14 Si6 Si7 110.24(18) . . ?
Si10 Si6 Si7 107.16(19) 5_666 . ?
Si14 Si6 Si5 111.21(19) . . ?
Si10 Si6 Si5 108.09(17) 5_666 . ?
Si7 Si6 Si5 106.56(17) . . ?
Si14 Si6 Cl1 177.16(17) . . ?
Si10 Si6 Cl1 69.37(12) 5_666 . ?
Si7 Si6 Cl1 67.54(11) . . ?
Si5 Si6 Cl1 68.32(11) . . ?
Br7 Si7 Si6 106.50(16) . . ?
Br7 Si7 Si8 112.19(16) . . ?
Si6 Si7 Si8 109.54(17) . . ?
Br7 Si7 Si3 109.22(16) . 5_666 ?
Si6 Si7 Si3 110.23(18) . 5_666 ?
Si8 Si7 Si3 109.14(18) . 5_666 ?
Br7 Si7 Cl1 176.67(14) . . ?
Si6 Si7 Cl1 70.59(11) . . ?
Si8 Si7 Cl1 70.67(11) . . ?
Si3 Si7 Cl1 70.82(11) 5_666 . ?
Si15 Si8 Si9 107.24(18) . . ?
Si15 Si8 Si7 111.61(18) . . ?
Si9 Si8 Si7 105.87(18) . . ?
Si15 Si8 Si1 117.7(2) . . ?
Si9 Si8 Si1 106.91(17) . . ?
Si7 Si8 Si1 106.77(17) . . ?
Si15 Si8 Cl1 172.79(18) . . ?
Si9 Si8 Cl1 66.89(11) . . ?
Si7 Si8 Cl1 67.42(11) . . ?
Si1 Si8 Cl1 68.83(11) . . ?
Br9 Si9 Si8 108.46(16) . . ?
Br9 Si9 Si10 107.36(15) . . ?
Si8 Si9 Si10 110.47(19) . . ?
Br9 Si9 Si4 109.73(17) . 5_666 ?
Si8 Si9 Si4 110.64(17) . 5_666 ?
Si10 Si9 Si4 110.10(18) . 5_666 ?
Br9 Si9 Cl1 178.08(16) . . ?
Si8 Si9 Cl1 71.29(11) . . ?
Si10 Si9 Cl1 71.12(11) . . ?
Si4 Si9 Cl1 72.03(12) 5_666 . ?
Si16 Si10 Si6 114.94(19) . 5_666 ?
Si16 Si10 Si9 108.33(18) . . ?
Si6 Si10 Si9 107.04(18) 5_666 . ?
Si16 Si10 Si2 112.3(2) . . ?
Si6 Si10 Si2 107.75(18) 5_666 . ?
Si9 Si10 Si2 105.97(18) . . ?
Si16 Si10 Cl1 174.75(17) . . ?
Si6 Si10 Cl1 69.27(11) 5_666 . ?
Si9 Si10 Cl1 66.85(11) . . ?
Si2 Si10 Cl1 68.12(11) . . ?
Br12 Si11 Br11 109.13(16) . . ?
Br12 Si11 Si1 108.2(2) . . ?
Br11 Si11 Si1 109.79(18) . . ?
Br12 Si11 H11 109.9 . . ?
Br11 Si11 H11 109.9 . . ?
Si1 Si11 H11 109.9 . . ?
Br22 Si12 Si3 107.47(18) . . ?
Br21 Si12 Si3 110.61(19) . . ?
Br23 Si12 Si3 113.2(2) . . ?
Si3 Si12 H12A 108.5 . . ?
Si3 Si12 H12C 108.5 . . ?
Si3 Si12 H12B 110.4 . . ?
Br32 Si13 Br31 114.9(4) . . ?
Br33 Si13 Br31 109.2(2) . . ?
Br32 Si13 Si4 117.4(4) . . ?
Br33 Si13 Si4 112.0(2) . . ?
Br31 Si13 Si4 108.6(2) . . ?
Br32 Si13 H13A 104.9 . . ?
Br31 Si13 H13A 104.9 . . ?
Si4 Si13 H13A 104.9 . . ?
Br33 Si13 H13 109.0 . . ?
Br31 Si13 H13 109.0 . . ?
Si4 Si13 H13 109.0 . . ?
Br42 Si14 Br41 109.82(19) . . ?
Br42 Si14 Si6 107.88(18) . . ?
Br41 Si14 Si6 111.75(18) . . ?
Br42 Si14 H14 109.1 . . ?
Br41 Si14 H14 109.1 . . ?
Si6 Si14 H14 109.1 . . ?
Si14 Br42 Br62 113.1(4) . 5_666 ?
Br52 Si15 Br51 108.98(17) . . ?
Br52 Si15 Si8 109.85(18) . . ?
Br51 Si15 Si8 107.3(2) . . ?
Br52 Si15 H15 110.2 . . ?
Br51 Si15 H15 110.2 . . ?
Si8 Si15 H15 110.2 . . ?
Br62 Si16 Br61 119.4(4) . . ?
Br63 Si16 Br61 109.94(19) . . ?
Br62 Si16 Si10 113.6(5) . . ?
Br63 Si16 Si10 108.43(18) . . ?
Br61 Si16 Si10 110.90(19) . . ?
Br62 Si16 H16A 103.6 . . ?
Br61 Si16 H16A 103.6 . . ?
Si10 Si16 H16A 103.6 . . ?
Br63 Si16 H16 109.2 . . ?
Br61 Si16 H16 109.2 . . ?
Si10 Si16 H16 109.2 . . ?
Si16 Br62 Br42 112.9(5) . 5_666 ?
C5 N1 C5 104.9(12) 2_655 . ?
C5 N1 C1 112.5(7) 2_655 . ?
C5 N1 C1 112.1(7) . . ?
C5 N1 C1 112.1(7) 2_655 2_655 ?
C5 N1 C1 112.5(7) . 2_655 ?
C1 N1 C1 102.9(13) . 2_655 ?
C4B C3 C2 119(3) . . ?
C4A C3 C2 118.0(16) . . ?
C4A C3 H3AA 107.8 . . ?
C2 C3 H3AA 107.8 . . ?
C4A C3 H3AB 107.8 . . ?
C2 C3 H3AB 107.8 . . ?
H3AA C3 H3AB 107.1 . . ?
C4B C3 H3A 107.5 . . ?
C2 C3 H3A 107.5 . . ?
C4B C3 H3B 107.5 . . ?
C2 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
N1 C5 C6 117.5(9) . . ?
N1 C5 H5A 107.9 . . ?
C6 C5 H5A 107.9 . . ?
N1 C5 H5B 107.9 . . ?
C6 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 C7 110.0(10) . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C2 C1 N1 115.8(10) . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
N1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 110.5(12) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C8 C7 C6 112.5(12) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3 C4B H4BA 109.5 . . ?
C3 C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3 C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C5 C6 -178.9(14) 2_655 . . . ?
C1 N1 C5 C6 58.7(14) . . . . ?
C1 N1 C5 C6 -56.8(14) 2_655 . . . ?
N1 C5 C6 C7 -175.5(11) . . . . ?
C5 N1 C1 C2 -64.9(14) 2_655 . . . ?
C5 N1 C1 C2 53.1(14) . . . . ?
C1 N1 C1 C2 174.3(14) 2_655 . . . ?
N1 C1 C2 C3 172.3(10) . . . . ?
C4B C3 C2 C1 -115(4) . . . . ?
C4A C3 C2 C1 174.5(17) . . . . ?
C5 C6 C7 C8 -174.3(14) . . . . ?

_refine_diff_density_max         2.151
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.116


_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_mb763-2
_database_code_depnum_ccdc_archive 'CCDC 2260149'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br44 Si32, C16 H36 N, Cl [+ solvent]'
_chemical_formula_sum            'C16 H36 Br44 Cl N Si32'
_chemical_formula_weight         4692.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0532 0.0436 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.1872 1.6557 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.2828(3)
_cell_length_b                   26.6284(6)
_cell_length_c                   29.0070(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.721(2)
_cell_angle_gamma                90
_cell_volume                     11799.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13226
_cell_measurement_theta_min      2.1070
_cell_measurement_theta_max      23.8350

_exptl_crystal_description       'elongated prism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_F_000             8576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.148
_shelx_estimated_absorpt_T_min   0.293
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_T_min  0.68302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.120 0.250 323 102 ' '
2 0.500 -0.120 0.750 323 102 ' '
3 0.000 0.380 0.750 323 102 ' '
4 0.000 0.620 0.250 323 102 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56002
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device       
'DESY PETRA III P24 beamline, Huber diffractometer, Pilatus3 CdTe 1M'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measurement_method       'φ scans'
_diffrn_detector                 'photon-counting detector'
_diffrn_reflns_number            63706
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         24.145
_diffrn_reflns_theta_full        19.634
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             15465
_reflns_number_gt                11809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'P24 beamline local software'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0854P)²+63.4770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15465
_refine_ls_number_parameters     445
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.24271(4) 0.38337(2) 0.41661(2) 0.05098(16) Uani 1 1 d . . . . .
Br5 Br 0.53568(5) 0.30555(3) 0.56114(3) 0.0681(2) Uani 1 1 d . . . . .
Br7 Br 0.82317(4) 0.42679(3) 0.45594(3) 0.06053(19) Uani 1 1 d . . . . .
Br9 Br 0.53741(5) 0.50595(3) 0.31100(3) 0.06102(18) Uani 1 1 d . . . . .
Br11 Br 0.39166(5) 0.29271(3) 0.36354(3) 0.0725(2) Uani 1 1 d . . . . .
Br12 Br 0.34213(4) 0.28074(3) 0.48255(3) 0.0647(2) Uani 1 1 d . . . . .
Br13 Br 0.55307(5) 0.24852(3) 0.44296(4) 0.0840(3) Uani 1 1 d . . . . .
Br21 Br 0.08350(4) 0.46264(2) 0.47404(3) 0.05314(16) Uani 1 1 d . . . . .
Br22 Br 0.13798(4) 0.34980(3) 0.53492(3) 0.05873(18) Uani 1 1 d . . . . .
Br23 Br 0.09801(4) 0.46087(3) 0.59694(3) 0.0658(2) Uani 1 1 d . . . . .
Br31 Br 0.26363(6) 0.40228(4) 0.67565(3) 0.0838(3) Uani 1 1 d . . . . .
Br32 Br 0.31734(5) 0.29532(3) 0.61074(3) 0.0686(2) Uani 1 1 d . . . . .
Br33 Br 0.48076(6) 0.35245(4) 0.68320(3) 0.0830(3) Uani 1 1 d . . . . .
Br41 Br 0.75571(5) 0.31156(3) 0.51401(4) 0.0829(3) Uani 1 1 d . . . . .
Br42 Br 0.73529(6) 0.32861(4) 0.63506(4) 0.0894(3) Uani 1 1 d . . . . .
Br43 Br 0.89458(4) 0.39696(3) 0.57685(3) 0.0707(2) Uani 1 1 d . . . . .
Br51 Br 0.72847(5) 0.31963(3) 0.38294(3) 0.0707(2) Uani 1 1 d . . . . .
Br52 Br 0.75654(5) 0.43809(3) 0.32832(3) 0.0691(2) Uani 1 1 d . . . . .
Br53 Br 0.56666(5) 0.36398(3) 0.30327(3) 0.0694(2) Uani 1 1 d . . . . .
Br61 Br 0.32658(6) 0.42596(4) 0.30119(3) 0.0740(2) Uani 1 1 d . . . . .
Br62 Br 0.30732(6) 0.55806(4) 0.29028(3) 0.0834(3) Uani 1 1 d . . . . .
Br63 Br 0.14470(4) 0.48988(3) 0.34848(3) 0.0679(2) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.500000 0.500000 0.0404(4) Uani 1 2 d S . P . .
Si1 Si 0.47982(9) 0.38447(6) 0.45615(7) 0.0435(4) Uani 1 1 d . . . . .
Si2 Si 0.34720(9) 0.43036(6) 0.45076(6) 0.0406(3) Uani 1 1 d . . . . .
Si3 Si 0.30323(9) 0.45411(6) 0.52541(6) 0.0412(3) Uani 1 1 d . . . . .
Si4 Si 0.41237(10) 0.42412(6) 0.57824(6) 0.0448(4) Uani 1 1 d . . . . .
Si5 Si 0.52136(10) 0.38416(6) 0.53551(7) 0.0458(4) Uani 1 1 d . . . . .
Si6 Si 0.65564(10) 0.42694(6) 0.54751(7) 0.0437(4) Uani 1 1 d . . . . .
Si7 Si 0.69271(9) 0.45717(6) 0.47380(6) 0.0435(4) Uani 1 1 d . . . . .
Si8 Si 0.58759(10) 0.43034(6) 0.41754(6) 0.0441(4) Uani 1 1 d . . . . .
Si9 Si 0.52068(10) 0.50402(7) 0.38727(6) 0.0450(4) Uani 1 1 d . . . . .
Si10 Si 0.37019(10) 0.50264(6) 0.40544(6) 0.0433(4) Uani 1 1 d . . . . .
Si11 Si 0.44696(12) 0.30222(7) 0.43441(8) 0.0534(4) Uani 1 1 d . . . . .
Si12 Si 0.15702(10) 0.43098(7) 0.53406(7) 0.0475(4) Uani 1 1 d . . . . .
Si13 Si 0.36807(13) 0.36835(9) 0.63576(7) 0.0596(5) Uani 1 1 d . . . . .
Si14 Si 0.76062(11) 0.36791(7) 0.57054(8) 0.0563(5) Uani 1 1 d . . . . .
Si15 Si 0.65886(12) 0.38800(8) 0.35871(8) 0.0562(5) Uani 1 1 d . . . . .
Si16 Si 0.28658(12) 0.49499(8) 0.33699(7) 0.0544(4) Uani 1 1 d . . . . .
N1 N 0.000000 0.6849(4) 0.750000 0.092(4) Uani 1 2 d S T P . .
C1 C 0.0019(7) 0.6534(4) 0.7074(4) 0.091(3) Uani 1 1 d . . . . .
H1A H 0.053236 0.630869 0.710911 0.109 Uiso 1 1 calc R U . . .
H1B H -0.050682 0.631721 0.707423 0.109 Uiso 1 1 calc R U . . .
C2 C 0.0054(9) 0.6758(4) 0.6616(4) 0.094(3) Uani 1 1 d . . . . .
H2A H 0.057760 0.697619 0.660917 0.113 Uiso 1 1 calc R U . . .
H2B H -0.046545 0.697579 0.657048 0.113 Uiso 1 1 calc R U . . .
C3 C 0.0085(7) 0.6411(4) 0.6226(4) 0.086(3) Uani 1 1 d . . . . .
H3A H -0.042751 0.618413 0.623352 0.103 Uiso 1 1 calc R U . . .
H3B H 0.061883 0.620245 0.625896 0.103 Uiso 1 1 calc R U . . .
C4 C 0.0085(6) 0.6679(3) 0.5758(3) 0.0662(19) Uani 1 1 d . . . . .
H4A H 0.005456 0.642871 0.550985 0.099 Uiso 1 1 calc R U . . .
H4B H 0.062309 0.687576 0.573406 0.099 Uiso 1 1 calc R U . . .
H4C H -0.042322 0.690241 0.573026 0.099 Uiso 1 1 calc R U . . .
C5 C 0.0801(6) 0.7196(4) 0.7526(4) 0.086(3) Uani 1 1 d D . . . .
H5A H 0.079161 0.742203 0.725460 0.103 Uiso 1 1 calc R U . . .
H5B H 0.078129 0.740557 0.780679 0.103 Uiso 1 1 calc R U . . .
C6 C 0.1643(6) 0.6888(5) 0.7535(4) 0.102(4) Uani 1 1 d D . . . .
H6AA H 0.163002 0.663103 0.728884 0.123 Uiso 0.4 1 calc R U P A 1
H6AB H 0.173700 0.672023 0.783742 0.123 Uiso 0.4 1 calc R U P A 1
H6BC H 0.156025 0.658765 0.773038 0.123 Uiso 0.6 1 calc R U P B 2
H6BD H 0.175655 0.677105 0.721892 0.123 Uiso 0.6 1 calc R U P B 2
C7A C 0.2365(17) 0.7286(9) 0.7453(11) 0.110(10) Uani 0.4 1 d D U P C 1
H7AA H 0.291726 0.711428 0.754505 0.132 Uiso 0.4 1 calc R U P C 1
H7AB H 0.237647 0.731853 0.711322 0.132 Uiso 0.4 1 calc R U P C 1
C8 C 0.249(3) 0.7827(10) 0.7630(12) 0.118(11) Uani 0.4 1 d D U P C 1
H8A H 0.200971 0.803760 0.751076 0.178 Uiso 0.4 1 calc R U P C 1
H8B H 0.304835 0.795913 0.752463 0.178 Uiso 0.4 1 calc R U P C 1
H8C H 0.249383 0.782754 0.796808 0.178 Uiso 0.4 1 calc R U P C 1
C7B C 0.2434(11) 0.7175(8) 0.7718(6) 0.109(6) Uani 0.6 1 d D U P C 2
H7BA H 0.296472 0.696328 0.770492 0.131 Uiso 0.6 1 calc R U P C 2
H7BB H 0.235134 0.727591 0.804212 0.131 Uiso 0.6 1 calc R U P C 2
C8B C 0.2528(18) 0.7640(9) 0.7413(9) 0.133(9) Uani 0.6 1 d D U P C 2
H8BA H 0.262577 0.753488 0.709449 0.200 Uiso 0.6 1 calc R U P C 2
H8BB H 0.302683 0.784087 0.752612 0.200 Uiso 0.6 1 calc R U P C 2
H8BC H 0.199254 0.784151 0.742202 0.200 Uiso 0.6 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Si2 2.2365(16) . ?
Br5 Si5 2.2297(18) . ?
Br7 Si7 2.2270(16) . ?
Br9 Si9 2.235(2) . ?
Br11 Si11 2.214(2) . ?
Br12 Si11 2.231(2) . ?
Br13 Si11 2.1709(19) . ?
Br21 Si12 2.211(2) . ?
Br22 Si12 2.1815(19) . ?
Br23 Si12 2.207(2) . ?
Br31 Si13 2.194(3) . ?
Br32 Si13 2.208(2) . ?
Br33 Si13 2.213(2) . ?
Br41 Si14 2.222(2) . ?
Br42 Si14 2.189(3) . ?
Br43 Si14 2.1911(18) . ?
Br51 Si15 2.212(2) . ?
Br52 Si15 2.205(2) . ?
Br53 Si15 2.201(2) . ?
Br61 Si16 2.207(2) . ?
Br62 Si16 2.187(2) . ?
Br63 Si16 2.208(2) . ?
Cl1 Si5 3.2653(17) 5_666 ?
Cl1 Si5 3.2654(17) . ?
Cl1 Si7 3.2691(15) . ?
Cl1 Si7 3.2691(15) 5_666 ?
Cl1 Si2 3.2759(15) 5_666 ?
Cl1 Si2 3.2759(15) . ?
Cl1 Si9 3.2964(19) 5_666 ?
Cl1 Si9 3.2965(19) . ?
Cl1 Si10 3.3373(17) . ?
Cl1 Si10 3.3374(17) 5_666 ?
Cl1 Si6 3.3385(16) . ?
Cl1 Si6 3.3385(16) 5_666 ?
Cl1 Si8 3.3388(17) . ?
Cl1 Si8 3.3388(17) 5_666 ?
Cl1 Si1 3.3398(16) 5_666 ?
Cl1 Si1 3.3398(16) . ?
Cl1 Si4 3.3480(17) 5_666 ?
Cl1 Si4 3.3480(17) . ?
Cl1 Si3 3.3486(14) 5_666 ?
Cl1 Si3 3.3486(14) . ?
Si1 Si11 2.330(2) . ?
Si1 Si8 2.360(2) . ?
Si1 Si2 2.368(2) . ?
Si1 Si5 2.370(3) . ?
Si2 Si10 2.363(2) . ?
Si2 Si3 2.372(2) . ?
Si3 Si12 2.339(2) . ?
Si3 Si7 2.364(2) 5_666 ?
Si3 Si4 2.369(2) . ?
Si4 Si13 2.349(3) . ?
Si4 Si5 2.360(3) . ?
Si4 Si9 2.376(2) 5_666 ?
Si5 Si6 2.364(2) . ?
Si6 Si14 2.329(2) . ?
Si6 Si10 2.360(2) 5_666 ?
Si6 Si7 2.369(3) . ?
Si7 Si8 2.366(2) . ?
Si8 Si15 2.341(3) . ?
Si8 Si9 2.369(3) . ?
Si9 Si10 2.375(2) . ?
Si10 Si16 2.337(3) . ?
N1 C1 1.495(12) . ?
N1 C1 1.495(12) 2_556 ?
N1 C5 1.533(13) . ?
N1 C5 1.533(13) 2_556 ?
C1 C2 1.458(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.462(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.533(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.524(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7B 1.512(9) . ?
C6 C7A 1.554(10) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C7A C8 1.538(10) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7B C8B 1.531(10) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si5 Cl1 Si5 180.0 5_666 . ?
Si5 Cl1 Si7 109.78(4) 5_666 . ?
Si5 Cl1 Si7 70.21(4) . . ?
Si5 Cl1 Si7 70.22(4) 5_666 5_666 ?
Si5 Cl1 Si7 109.78(4) . 5_666 ?
Si7 Cl1 Si7 180.0 . 5_666 ?
Si5 Cl1 Si2 70.49(4) 5_666 5_666 ?
Si5 Cl1 Si2 109.51(4) . 5_666 ?
Si7 Cl1 Si2 70.33(4) . 5_666 ?
Si7 Cl1 Si2 109.67(4) 5_666 5_666 ?
Si5 Cl1 Si2 109.51(4) 5_666 . ?
Si5 Cl1 Si2 70.49(4) . . ?
Si7 Cl1 Si2 109.67(4) . . ?
Si7 Cl1 Si2 70.33(4) 5_666 . ?
Si2 Cl1 Si2 180.0 5_666 . ?
Si5 Cl1 Si9 109.39(5) 5_666 5_666 ?
Si5 Cl1 Si9 70.61(5) . 5_666 ?
Si7 Cl1 Si9 109.46(4) . 5_666 ?
Si7 Cl1 Si9 70.54(4) 5_666 5_666 ?
Si2 Cl1 Si9 70.99(4) 5_666 5_666 ?
Si2 Cl1 Si9 109.01(4) . 5_666 ?
Si5 Cl1 Si9 70.61(5) 5_666 . ?
Si5 Cl1 Si9 109.39(5) . . ?
Si7 Cl1 Si9 70.54(4) . . ?
Si7 Cl1 Si9 109.46(4) 5_666 . ?
Si2 Cl1 Si9 109.01(4) 5_666 . ?
Si2 Cl1 Si9 70.99(4) . . ?
Si9 Cl1 Si9 180.0 5_666 . ?
Si5 Cl1 Si10 70.70(4) 5_666 . ?
Si5 Cl1 Si10 109.30(4) . . ?
Si7 Cl1 Si10 109.49(4) . . ?
Si7 Cl1 Si10 70.51(4) 5_666 . ?
Si2 Cl1 Si10 138.14(4) 5_666 . ?
Si2 Cl1 Si10 41.86(4) . . ?
Si9 Cl1 Si10 138.05(4) 5_666 . ?
Si9 Cl1 Si10 41.95(4) . . ?
Si5 Cl1 Si10 109.30(4) 5_666 5_666 ?
Si5 Cl1 Si10 70.70(4) . 5_666 ?
Si7 Cl1 Si10 70.51(4) . 5_666 ?
Si7 Cl1 Si10 109.49(4) 5_666 5_666 ?
Si2 Cl1 Si10 41.86(4) 5_666 5_666 ?
Si2 Cl1 Si10 138.14(4) . 5_666 ?
Si9 Cl1 Si10 41.95(4) 5_666 5_666 ?
Si9 Cl1 Si10 138.05(4) . 5_666 ?
Si10 Cl1 Si10 180.00(6) . 5_666 ?
Si5 Cl1 Si6 138.07(4) 5_666 . ?
Si5 Cl1 Si6 41.93(4) . . ?
Si7 Cl1 Si6 42.01(5) . . ?
Si7 Cl1 Si6 137.99(5) 5_666 . ?
Si2 Cl1 Si6 70.13(4) 5_666 . ?
Si2 Cl1 Si6 109.87(4) . . ?
Si9 Cl1 Si6 70.12(4) 5_666 . ?
Si9 Cl1 Si6 109.88(4) . . ?
Si10 Cl1 Si6 138.60(4) . . ?
Si10 Cl1 Si6 41.40(4) 5_666 . ?
Si5 Cl1 Si6 41.93(4) 5_666 5_666 ?
Si5 Cl1 Si6 138.07(4) . 5_666 ?
Si7 Cl1 Si6 137.99(5) . 5_666 ?
Si7 Cl1 Si6 42.01(5) 5_666 5_666 ?
Si2 Cl1 Si6 109.87(4) 5_666 5_666 ?
Si2 Cl1 Si6 70.13(4) . 5_666 ?
Si9 Cl1 Si6 109.88(4) 5_666 5_666 ?
Si9 Cl1 Si6 70.12(4) . 5_666 ?
Si10 Cl1 Si6 41.40(4) . 5_666 ?
Si10 Cl1 Si6 138.60(4) 5_666 5_666 ?
Si6 Cl1 Si6 180.0 . 5_666 ?
Si5 Cl1 Si8 109.71(5) 5_666 . ?
Si5 Cl1 Si8 70.29(5) . . ?
Si7 Cl1 Si8 41.94(4) . . ?
Si7 Cl1 Si8 138.06(4) 5_666 . ?
Si2 Cl1 Si8 109.33(4) 5_666 . ?
Si2 Cl1 Si8 70.67(4) . . ?
Si9 Cl1 Si8 138.17(4) 5_666 . ?
Si9 Cl1 Si8 41.83(4) . . ?
Si10 Cl1 Si8 70.37(4) . . ?
Si10 Cl1 Si8 109.63(4) 5_666 . ?
Si6 Cl1 Si8 71.09(4) . . ?
Si6 Cl1 Si8 108.91(4) 5_666 . ?
Si5 Cl1 Si8 70.29(5) 5_666 5_666 ?
Si5 Cl1 Si8 109.71(5) . 5_666 ?
Si7 Cl1 Si8 138.06(4) . 5_666 ?
Si7 Cl1 Si8 41.94(4) 5_666 5_666 ?
Si2 Cl1 Si8 70.67(4) 5_666 5_666 ?
Si2 Cl1 Si8 109.33(4) . 5_666 ?
Si9 Cl1 Si8 41.83(4) 5_666 5_666 ?
Si9 Cl1 Si8 138.17(4) . 5_666 ?
Si10 Cl1 Si8 109.63(4) . 5_666 ?
Si10 Cl1 Si8 70.37(4) 5_666 5_666 ?
Si6 Cl1 Si8 108.91(4) . 5_666 ?
Si6 Cl1 Si8 71.09(4) 5_666 5_666 ?
Si8 Cl1 Si8 180.00(5) . 5_666 ?
Si5 Cl1 Si1 42.03(5) 5_666 5_666 ?
Si5 Cl1 Si1 137.97(5) . 5_666 ?
Si7 Cl1 Si1 109.66(4) . 5_666 ?
Si7 Cl1 Si1 70.34(4) 5_666 5_666 ?
Si2 Cl1 Si1 41.93(4) 5_666 5_666 ?
Si2 Cl1 Si1 138.07(4) . 5_666 ?
Si9 Cl1 Si1 70.28(5) 5_666 5_666 ?
Si9 Cl1 Si1 109.72(5) . 5_666 ?
Si10 Cl1 Si1 109.85(4) . 5_666 ?
Si10 Cl1 Si1 70.16(4) 5_666 5_666 ?
Si6 Cl1 Si1 108.85(4) . 5_666 ?
Si6 Cl1 Si1 71.15(4) 5_666 5_666 ?
Si8 Cl1 Si1 138.61(4) . 5_666 ?
Si8 Cl1 Si1 41.39(4) 5_666 5_666 ?
Si5 Cl1 Si1 137.97(5) 5_666 . ?
Si5 Cl1 Si1 42.03(5) . . ?
Si7 Cl1 Si1 70.34(4) . . ?
Si7 Cl1 Si1 109.66(4) 5_666 . ?
Si2 Cl1 Si1 138.07(4) 5_666 . ?
Si2 Cl1 Si1 41.93(4) . . ?
Si9 Cl1 Si1 109.72(5) 5_666 . ?
Si9 Cl1 Si1 70.28(4) . . ?
Si10 Cl1 Si1 70.15(4) . . ?
Si10 Cl1 Si1 109.84(4) 5_666 . ?
Si6 Cl1 Si1 71.15(4) . . ?
Si6 Cl1 Si1 108.85(4) 5_666 . ?
Si8 Cl1 Si1 41.39(4) . . ?
Si8 Cl1 Si1 138.61(4) 5_666 . ?
Si1 Cl1 Si1 180.0 5_666 . ?
Si5 Cl1 Si4 41.78(4) 5_666 5_666 ?
Si5 Cl1 Si4 138.22(4) . 5_666 ?
Si7 Cl1 Si4 70.82(4) . 5_666 ?
Si7 Cl1 Si4 109.18(4) 5_666 5_666 ?
Si2 Cl1 Si4 70.09(4) 5_666 5_666 ?
Si2 Cl1 Si4 109.90(4) . 5_666 ?
Si9 Cl1 Si4 138.10(4) 5_666 5_666 ?
Si9 Cl1 Si4 41.90(4) . 5_666 ?
Si10 Cl1 Si4 70.74(4) . 5_666 ?
Si10 Cl1 Si4 109.26(4) 5_666 5_666 ?
Si6 Cl1 Si4 109.69(4) . 5_666 ?
Si6 Cl1 Si4 70.31(4) 5_666 5_666 ?
Si8 Cl1 Si4 70.88(4) . 5_666 ?
Si8 Cl1 Si4 109.12(4) 5_666 5_666 ?
Si1 Cl1 Si4 70.61(4) 5_666 5_666 ?
Si1 Cl1 Si4 109.39(4) . 5_666 ?
Si5 Cl1 Si4 138.22(4) 5_666 . ?
Si5 Cl1 Si4 41.78(4) . . ?
Si7 Cl1 Si4 109.18(4) . . ?
Si7 Cl1 Si4 70.82(4) 5_666 . ?
Si2 Cl1 Si4 109.91(4) 5_666 . ?
Si2 Cl1 Si4 70.09(4) . . ?
Si9 Cl1 Si4 41.90(4) 5_666 . ?
Si9 Cl1 Si4 138.10(4) . . ?
Si10 Cl1 Si4 109.26(4) . . ?
Si10 Cl1 Si4 70.74(4) 5_666 . ?
Si6 Cl1 Si4 70.31(4) . . ?
Si6 Cl1 Si4 109.69(4) 5_666 . ?
Si8 Cl1 Si4 109.12(4) . . ?
Si8 Cl1 Si4 70.88(4) 5_666 . ?
Si1 Cl1 Si4 109.39(4) 5_666 . ?
Si1 Cl1 Si4 70.61(4) . . ?
Si4 Cl1 Si4 180.00(5) 5_666 . ?
Si5 Cl1 Si3 70.59(4) 5_666 5_666 ?
Si5 Cl1 Si3 109.40(4) . 5_666 ?
Si7 Cl1 Si3 41.83(4) . 5_666 ?
Si7 Cl1 Si3 138.17(4) 5_666 5_666 ?
Si2 Cl1 Si3 41.95(4) 5_666 5_666 ?
Si2 Cl1 Si3 138.05(4) . 5_666 ?
Si9 Cl1 Si3 110.10(4) 5_666 5_666 ?
Si9 Cl1 Si3 69.89(4) . 5_666 ?
Si10 Cl1 Si3 109.09(4) . 5_666 ?
Si10 Cl1 Si3 70.92(4) 5_666 5_666 ?
Si6 Cl1 Si3 70.74(4) . 5_666 ?
Si6 Cl1 Si3 109.26(4) 5_666 5_666 ?
Si8 Cl1 Si3 70.31(4) . 5_666 ?
Si8 Cl1 Si3 109.69(4) 5_666 5_666 ?
Si1 Cl1 Si3 71.00(4) 5_666 5_666 ?
Si1 Cl1 Si3 109.00(4) . 5_666 ?
Si4 Cl1 Si3 41.44(4) 5_666 5_666 ?
Si4 Cl1 Si3 138.56(4) . 5_666 ?
Si5 Cl1 Si3 109.41(4) 5_666 . ?
Si5 Cl1 Si3 70.59(4) . . ?
Si7 Cl1 Si3 138.17(4) . . ?
Si7 Cl1 Si3 41.83(4) 5_666 . ?
Si2 Cl1 Si3 138.05(4) 5_666 . ?
Si2 Cl1 Si3 41.95(4) . . ?
Si9 Cl1 Si3 69.90(4) 5_666 . ?
Si9 Cl1 Si3 110.11(4) . . ?
Si10 Cl1 Si3 70.92(4) . . ?
Si10 Cl1 Si3 109.08(4) 5_666 . ?
Si6 Cl1 Si3 109.26(4) . . ?
Si6 Cl1 Si3 70.74(4) 5_666 . ?
Si8 Cl1 Si3 109.69(4) . . ?
Si8 Cl1 Si3 70.31(4) 5_666 . ?
Si1 Cl1 Si3 109.00(4) 5_666 . ?
Si1 Cl1 Si3 71.00(4) . . ?
Si4 Cl1 Si3 138.56(4) 5_666 . ?
Si4 Cl1 Si3 41.44(4) . . ?
Si3 Cl1 Si3 180.0 5_666 . ?
Si11 Si1 Si8 120.40(10) . . ?
Si11 Si1 Si2 106.87(8) . . ?
Si8 Si1 Si2 108.04(9) . . ?
Si11 Si1 Si5 108.00(10) . . ?
Si8 Si1 Si5 107.00(8) . . ?
Si2 Si1 Si5 105.65(9) . . ?
Si11 Si1 Cl1 170.31(9) . . ?
Si8 Si1 Cl1 69.28(5) . . ?
Si2 Si1 Cl1 67.59(5) . . ?
Si5 Si1 Cl1 67.30(6) . . ?
Br2 Si2 Si10 108.99(8) . . ?
Br2 Si2 Si1 109.81(8) . . ?
Si10 Si2 Si1 108.41(8) . . ?
Br2 Si2 Si3 109.59(7) . . ?
Si10 Si2 Si3 109.98(9) . . ?
Si1 Si2 Si3 110.04(9) . . ?
Br2 Si2 Cl1 179.45(8) . . ?
Si10 Si2 Cl1 70.46(5) . . ?
Si1 Si2 Cl1 70.48(5) . . ?
Si3 Si2 Cl1 70.66(5) . . ?
Si12 Si3 Si7 106.68(8) . 5_666 ?
Si12 Si3 Si4 119.88(10) . . ?
Si7 Si3 Si4 108.23(8) 5_666 . ?
Si12 Si3 Si2 109.00(8) . . ?
Si7 Si3 Si2 105.49(9) 5_666 . ?
Si4 Si3 Si2 106.70(8) . . ?
Si12 Si3 Cl1 170.75(9) . . ?
Si7 Si3 Cl1 67.28(5) 5_666 . ?
Si4 Si3 Cl1 69.27(5) . . ?
Si2 Si3 Cl1 67.39(5) . . ?
Si13 Si4 Si5 108.12(10) . . ?
Si13 Si4 Si3 117.40(9) . . ?
Si5 Si4 Si3 107.86(9) . . ?
Si13 Si4 Si9 109.86(10) . 5_666 ?
Si5 Si4 Si9 106.41(8) . 5_666 ?
Si3 Si4 Si9 106.67(9) . 5_666 ?
Si13 Si4 Cl1 173.17(8) . . ?
Si5 Si4 Cl1 67.23(6) . . ?
Si3 Si4 Cl1 69.29(6) . . ?
Si9 Si4 Cl1 67.89(6) 5_666 . ?
Br5 Si5 Si4 108.18(9) . . ?
Br5 Si5 Si6 109.10(8) . . ?
Si4 Si5 Si6 109.20(9) . . ?
Br5 Si5 Si1 110.35(8) . . ?
Si4 Si5 Si1 109.63(8) . . ?
Si6 Si5 Si1 110.33(9) . . ?
Br5 Si5 Cl1 178.91(9) . . ?
Si4 Si5 Cl1 70.98(6) . . ?
Si6 Si5 Cl1 70.69(6) . . ?
Si1 Si5 Cl1 70.67(6) . . ?
Si14 Si6 Si10 119.74(10) . 5_666 ?
Si14 Si6 Si5 107.73(9) . . ?
Si10 Si6 Si5 107.97(9) 5_666 . ?
Si14 Si6 Si7 107.86(10) . . ?
Si10 Si6 Si7 107.50(9) 5_666 . ?
Si5 Si6 Si7 105.13(9) . . ?
Si14 Si6 Cl1 170.98(9) . . ?
Si10 Si6 Cl1 69.28(5) 5_666 . ?
Si5 Si6 Cl1 67.38(5) . . ?
Si7 Si6 Cl1 67.43(5) . . ?
Br7 Si7 Si3 109.99(7) . 5_666 ?
Br7 Si7 Si8 108.90(8) . . ?
Si3 Si7 Si8 109.00(9) 5_666 . ?
Br7 Si7 Si6 109.06(8) . . ?
Si3 Si7 Si6 109.75(9) 5_666 . ?
Si8 Si7 Si6 110.13(8) . . ?
Br7 Si7 Cl1 179.12(7) . . ?
Si3 Si7 Cl1 70.89(5) 5_666 . ?
Si8 Si7 Cl1 70.61(5) . . ?
Si6 Si7 Cl1 70.56(5) . . ?
Si15 Si8 Si1 116.31(9) . . ?
Si15 Si8 Si7 109.09(8) . . ?
Si1 Si8 Si7 107.34(10) . . ?
Si15 Si8 Si9 109.50(11) . . ?
Si1 Si8 Si9 107.75(8) . . ?
Si7 Si8 Si9 106.39(9) . . ?
Si15 Si8 Cl1 174.32(8) . . ?
Si1 Si8 Cl1 69.33(6) . . ?
Si7 Si8 Cl1 67.45(6) . . ?
Si9 Si8 Cl1 68.13(6) . . ?
Br9 Si9 Si8 108.96(9) . . ?
Br9 Si9 Si10 111.12(8) . . ?
Si8 Si9 Si10 108.36(9) . . ?
Br9 Si9 Si4 109.73(9) . 5_666 ?
Si8 Si9 Si4 109.59(9) . 5_666 ?
Si10 Si9 Si4 109.06(9) . 5_666 ?
Br9 Si9 Cl1 178.81(8) . . ?
Si8 Si9 Cl1 70.04(6) . . ?
Si10 Si9 Cl1 69.94(6) . . ?
Si4 Si9 Cl1 70.21(6) 5_666 . ?
Si16 Si10 Si6 117.63(9) . 5_666 ?
Si16 Si10 Si2 108.36(9) . . ?
Si6 Si10 Si2 107.17(10) 5_666 . ?
Si16 Si10 Si9 108.73(10) . . ?
Si6 Si10 Si9 107.21(8) 5_666 . ?
Si2 Si10 Si9 107.30(8) . . ?
Si16 Si10 Cl1 173.03(9) . . ?
Si6 Si10 Cl1 69.33(6) 5_666 . ?
Si2 Si10 Cl1 67.68(6) . . ?
Si9 Si10 Cl1 68.10(6) . . ?
Br13 Si11 Br11 107.09(9) . . ?
Br13 Si11 Br12 107.91(10) . . ?
Br11 Si11 Br12 106.90(8) . . ?
Br13 Si11 Si1 115.73(9) . . ?
Br11 Si11 Si1 115.60(10) . . ?
Br12 Si11 Si1 102.98(9) . . ?
Br22 Si12 Br23 106.85(8) . . ?
Br22 Si12 Br21 108.78(8) . . ?
Br23 Si12 Br21 107.62(8) . . ?
Br22 Si12 Si3 112.98(9) . . ?
Br23 Si12 Si3 114.15(8) . . ?
Br21 Si12 Si3 106.25(9) . . ?
Br31 Si13 Br32 106.39(8) . . ?
Br31 Si13 Br33 108.41(10) . . ?
Br32 Si13 Br33 107.15(10) . . ?
Br31 Si13 Si4 110.13(11) . . ?
Br32 Si13 Si4 115.42(11) . . ?
Br33 Si13 Si4 109.10(9) . . ?
Br42 Si14 Br43 106.63(9) . . ?
Br42 Si14 Br41 107.76(9) . . ?
Br43 Si14 Br41 108.11(10) . . ?
Br42 Si14 Si6 115.46(11) . . ?
Br43 Si14 Si6 114.80(9) . . ?
Br41 Si14 Si6 103.67(9) . . ?
Br53 Si15 Br52 108.05(10) . . ?
Br53 Si15 Br51 106.51(9) . . ?
Br52 Si15 Br51 107.45(8) . . ?
Br53 Si15 Si8 111.76(9) . . ?
Br52 Si15 Si8 109.60(9) . . ?
Br51 Si15 Si8 113.23(11) . . ?
Br62 Si16 Br61 107.50(10) . . ?
Br62 Si16 Br63 107.59(9) . . ?
Br61 Si16 Br63 107.87(9) . . ?
Br62 Si16 Si10 111.95(9) . . ?
Br61 Si16 Si10 108.67(9) . . ?
Br63 Si16 Si10 113.05(10) . . ?
C1 N1 C1 111.6(12) . 2_556 ?
C1 N1 C5 110.0(6) . . ?
C1 N1 C5 109.5(6) 2_556 . ?
C1 N1 C5 109.5(6) . 2_556 ?
C1 N1 C5 110.0(6) 2_556 2_556 ?
C5 N1 C5 106.0(10) . 2_556 ?
C2 C1 N1 121.7(10) . . ?
C2 C1 H1A 106.9 . . ?
N1 C1 H1A 106.9 . . ?
C2 C1 H1B 106.9 . . ?
N1 C1 H1B 106.9 . . ?
H1A C1 H1B 106.7 . . ?
C1 C2 C3 116.8(10) . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
C3 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 C4 113.2(9) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 110.5(9) . . ?
C6 C5 H5A 109.6 . . ?
N1 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N1 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C7B C6 C5 113.6(11) . . ?
C5 C6 C7A 103.5(15) . . ?
C5 C6 H6AA 111.1 . . ?
C7A C6 H6AA 111.1 . . ?
C5 C6 H6AB 111.1 . . ?
C7A C6 H6AB 111.1 . . ?
H6AA C6 H6AB 109.0 . . ?
C7B C6 H6BC 108.8 . . ?
C5 C6 H6BC 108.8 . . ?
C7B C6 H6BD 108.8 . . ?
C5 C6 H6BD 108.8 . . ?
H6BC C6 H6BD 107.7 . . ?
C8 C7A C6 132(3) . . ?
C8 C7A H7AA 104.2 . . ?
C6 C7A H7AA 104.2 . . ?
C8 C7A H7AB 104.2 . . ?
C6 C7A H7AB 104.2 . . ?
H7AA C7A H7AB 105.6 . . ?
C7A C8 H8A 109.5 . . ?
C7A C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7A C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7B C8B 107.1(12) . . ?
C6 C7B H7BA 110.3 . . ?
C8B C7B H7BA 110.3 . . ?
C6 C7B H7BB 110.3 . . ?
C8B C7B H7BB 110.3 . . ?
H7BA C7B H7BB 108.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C1 C2 -179.0(13) 2_556 . . . ?
C5 N1 C1 C2 -57.2(12) . . . . ?
C5 N1 C1 C2 58.9(12) 2_556 . . . ?
N1 C1 C2 C3 179.1(9) . . . . ?
C1 C2 C3 C4 177.8(10) . . . . ?
C1 N1 C5 C6 -59.7(11) . . . . ?
C1 N1 C5 C6 63.3(11) 2_556 . . . ?
C5 N1 C5 C6 -178.0(11) 2_556 . . . ?
N1 C5 C6 C7B -160.6(10) . . . . ?
N1 C5 C6 C7A 168.1(14) . . . . ?
C5 C6 C7A C8 40(4) . . . . ?
C5 C6 C7B C8B -58(2) . . . . ?

_refine_diff_density_max         1.980
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.181



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
