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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1846718'
_audit_update_record             
;
2018-12-08 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H42 Bi2 Cl9 N3'
_chemical_formula_sum            'C18 H42 Bi2 Cl9 N3'
_chemical_formula_weight         1037.56

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'
Bi Bi -4.1077 10.2566 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.1075(6)
_cell_length_b                   15.9308(7)
_cell_length_c                   20.0007(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.869(5)
_cell_angle_gamma                90.00
_cell_volume                     3671.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12082
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    10.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_T_max  0.148
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19012
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6195
_reflns_number_gt                4776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0670P)²+11.9115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6195
_refine_ls_number_parameters     226
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1286
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.004

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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1480(6) 0.58378(18) 0.7213(5) 0.218(2) Uani 1 1 d DU . .
C1 C 0.2640(7) 0.5598(7) 0.7235(6) 0.218(2) Uani 1 1 d U . .
H1A H 0.3133 0.5594 0.7713 0.326 Uiso 1 1 calc R . .
H1B H 0.2934 0.5993 0.6969 0.326 Uiso 1 1 calc R . .
H1C H 0.2623 0.5048 0.7036 0.326 Uiso 1 1 calc R . .
C2 C 0.1269(6) 0.67481(13) 0.72691(15) 0.218(2) Uani 1 1 d DU . .
H2A H 0.1083 0.7000 0.6812 0.326 Uiso 1 1 calc RD . .
H2B H 0.1954 0.7007 0.7576 0.326 Uiso 1 1 calc R . .
H2C H 0.0634 0.6827 0.7455 0.326 Uiso 1 1 calc RD . .
C3 C 0.1213(4) 0.5501(2) 0.7810(2) 0.218(2) Uani 1 1 d U . .
H3A H 0.0623 0.5837 0.7908 0.326 Uiso 1 1 calc RD . .
H3B H 0.1899 0.5505 0.8210 0.326 Uiso 1 1 calc R . .
H3C H 0.0939 0.4935 0.7712 0.326 Uiso 1 1 calc RD . .
C4 C 0.0508(5) 0.5324(3) 0.67400(18) 0.218(2) Uani 1 1 d DU . .
H4A H 0.0758 0.4768 0.6650 0.261 Uiso 1 1 calc R . .
H4B H -0.0156 0.5282 0.6913 0.261 Uiso 1 1 calc RD . .
C5 C 0.0292(7) 0.5895(2) 0.61184(15) 0.218(2) Uani 1 1 d DU . .
H5 H 0.0797 0.6304 0.6053 0.261 Uiso 1 1 calc RD . .
C6 C -0.0749(11) 0.5716(11) 0.5678(8) 0.287(7) Uani 1 1 d U . .
H6A H -0.1196 0.5295 0.5788 0.345 Uiso 1 1 calc R . .
H6B H -0.1031 0.6011 0.5259 0.345 Uiso 1 1 calc R . .
N2 N 0.7193(4) 0.9002(5) 0.4589(3) 0.225(2) Uani 1 1 d DU . .
C7 C 0.6241(4) 0.9293(5) 0.3970(3) 0.225(2) Uani 1 1 d DU . .
H7A H 0.6496 0.9773 0.3768 0.338 Uiso 1 1 calc RD . .
H7B H 0.5581 0.9444 0.4115 0.338 Uiso 1 1 calc R . .
H7C H 0.6030 0.8851 0.3628 0.338 Uiso 1 1 calc R . .
C8 C 0.7336(11) 0.9498(7) 0.5201(4) 0.225(2) Uani 1 1 d U . .
H8A H 0.8129 0.9676 0.5383 0.338 Uiso 1 1 calc RD . .
H8B H 0.7133 0.9171 0.5550 0.338 Uiso 1 1 calc R . .
H8C H 0.6841 0.9982 0.5084 0.338 Uiso 1 1 calc R . .
C9 C 0.7581(4) 0.8168(3) 0.4673(6) 0.225(2) Uani 1 1 d DU . .
H9A H 0.7170 0.7864 0.4937 0.338 Uiso 1 1 calc R . .
H9B H 0.8397 0.8156 0.4920 0.338 Uiso 1 1 calc RD . .
H9C H 0.7441 0.7912 0.4220 0.338 Uiso 1 1 calc R . .
C10 C 0.8154(3) 0.9365(3) 0.4356(4) 0.225(2) Uani 1 1 d DU . .
H10A H 0.8291 0.9948 0.4496 0.271 Uiso 1 1 calc RD . .
H10B H 0.7984 0.9324 0.3851 0.271 Uiso 1 1 calc RD . .
C11 C 0.9181(3) 0.88252(18) 0.4732(4) 0.225(2) Uani 1 1 d DU . .
H11 H 0.9431 0.9014 0.5194 0.271 Uiso 1 1 calc RD . .
C12 C 0.9908(4) 0.8178(3) 0.4693(5) 0.225(2) Uani 1 1 d U . .
H12A H 0.9804 0.7899 0.4270 0.271 Uiso 1 1 calc R . .
H12B H 1.0505 0.8019 0.5090 0.271 Uiso 1 1 calc RD . .
N3 N 0.4297(4) 0.9230(3) 0.8534(2) 0.0916(12) Uani 1 1 d U . .
C13 C 0.4277(5) 0.8309(2) 0.8520(3) 0.163(4) Uani 1 1 d DU . .
H13A H 0.4733 0.8096 0.8969 0.244 Uiso 1 1 calc R . .
H13B H 0.4593 0.8112 0.8163 0.244 Uiso 1 1 calc R . .
H13C H 0.3491 0.8116 0.8418 0.244 Uiso 1 1 calc R . .
C14 C 0.5358(2) 0.9548(2) 0.9087(3) 0.0916(12) Uani 1 1 d DU . .
H14A H 0.6040 0.9361 0.8981 0.137 Uiso 1 1 calc R . .
H14B H 0.5368 0.9335 0.9538 0.137 Uiso 1 1 calc R . .
H14C H 0.5345 1.0150 0.9094 0.137 Uiso 1 1 calc R . .
C15 C 0.4271(7) 0.9570(5) 0.7840(3) 0.122(2) Uani 1 1 d U . .
H15A H 0.3747 0.9244 0.7475 0.184 Uiso 1 1 calc R . .
H15B H 0.5036 0.9543 0.7793 0.184 Uiso 1 1 calc R . .
H15C H 0.4016 1.0144 0.7803 0.184 Uiso 1 1 calc R . .
C16 C 0.3237(2) 0.9471(5) 0.8701(4) 0.126(2) Uani 1 1 d DU . .
H16A H 0.3121 1.0072 0.8647 0.151 Uiso 1 1 calc R . .
H16B H 0.3317 0.9326 0.9185 0.151 Uiso 1 1 calc R . .
C17 C 0.2159(7) 0.8997(6) 0.8194(4) 0.137(3) Uani 1 1 d U . .
H17 H 0.2011 0.9047 0.7711 0.165 Uiso 1 1 calc R . .
C18 C 0.1501(6) 0.8558(5) 0.8420(4) 0.115(3) Uani 1 1 d U . .
H18A H 0.1638 0.8502 0.8902 0.138 Uiso 1 1 calc R . .
H18B H 0.0872 0.8286 0.8108 0.138 Uiso 1 1 calc R . .
Bi1 Bi 0.718272(15) 0.762501(11) 0.710336(9) 0.05483(5) Uani 1 1 d U . .
Bi2 Bi 0.402522(16) 0.764160(11) 0.586902(9) 0.05615(5) Uani 1 1 d U . .
Cl1 Cl 0.34205(16) 0.83136(10) 0.46376(8) 0.0957(5) Uani 1 1 d U . .
Cl2 Cl 0.23931(13) 0.83212(12) 0.62527(9) 0.1016(5) Uani 1 1 d U . .
Cl3 Cl 0.28781(15) 0.62978(10) 0.54212(8) 0.0949(5) Uani 1 1 d U . .
Cl4 Cl 0.56665(11) 0.89911(8) 0.64771(7) 0.0730(4) Uani 1 1 d U . .
Cl5 Cl 0.61185(12) 0.69018(9) 0.57181(7) 0.0813(4) Uani 1 1 d U . .
Cl6 Cl 0.77527(16) 0.83416(10) 0.83112(7) 0.0954(5) Uani 1 1 d U . .
Cl7 Cl 0.82493(13) 0.62490(9) 0.75843(8) 0.0855(5) Uani 1 1 d U . .
Cl8 Cl 0.89144(12) 0.82342(10) 0.67820(8) 0.0858(4) Uani 1 1 d U . .
Cl9 Cl 0.50526(12) 0.69712(9) 0.72711(7) 0.0779(4) Uani 1 1 d 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
N1 C2 1.482(3) . ?
N1 C3 1.432(11) . ?
N1 C1 1.444(11) . ?
N1 C4 1.506(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.498(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.328(14) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
N2 C7 1.484(4) . ?
N2 C9 1.402(8) . ?
N2 C8 1.423(11) . ?
N2 C10 1.496(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.508(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
N3 C13 1.468(6) . ?
N3 C16 1.472(7) . ?
N3 C15 1.482(8) . ?
N3 C14 1.503(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.578(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.246(12) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
Bi1 Cl8 2.5647(15) . ?
Bi1 Cl6 2.5675(15) . ?
Bi1 Cl7 2.5761(14) . ?
Bi1 Cl4 2.8747(13) . ?
Bi1 Cl9 2.8947(15) . ?
Bi1 Cl5 2.9108(13) . ?
Bi2 Cl3 2.5594(15) . ?
Bi2 Cl2 2.5684(17) . ?
Bi2 Cl1 2.5771(15) . ?
Bi2 Cl5 2.8936(15) . ?
Bi2 Cl9 2.9002(13) . ?
Bi2 Cl4 2.9268(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C3 102.5(6) . . ?
C2 N1 C1 116.4(6) . . ?
C3 N1 C1 110.0(7) . . ?
C2 N1 C4 117.4(5) . . ?
C3 N1 C4 89.3(4) . . ?
C1 N1 C4 116.1(7) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 N1 95.5(5) . . ?
C5 C4 H4A 112.6 . . ?
N1 C4 H4A 112.7 . . ?
C5 C4 H4B 112.7 . . ?
N1 C4 H4B 112.7 . . ?
H4A C4 H4B 110.1 . . ?
C6 C5 C4 108.0(9) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C7 N2 C9 122.9(6) . . ?
C7 N2 C8 113.7(7) . . ?
C9 N2 C8 118.4(7) . . ?
C7 N2 C10 95.7(5) . . ?
C9 N2 C10 98.1(5) . . ?
C8 N2 C10 98.8(7) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 103.0(4) . . ?
N2 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
N2 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C12 C11 C10 147.6(6) . . ?
C12 C11 H11 106.2 . . ?
C10 C11 H11 106.2 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C13 N3 C16 104.7(5) . . ?
C13 N3 C15 110.6(5) . . ?
C16 N3 C15 110.4(5) . . ?
C13 N3 C14 110.9(4) . . ?
C16 N3 C14 110.7(4) . . ?
C15 N3 C14 109.4(5) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 109.6(6) . . ?
N3 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
N3 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 122.0(8) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
Cl8 Bi1 Cl6 93.62(6) . . ?
Cl8 Bi1 Cl7 93.49(5) . . ?
Cl6 Bi1 Cl7 93.89(5) . . ?
Cl8 Bi1 Cl4 93.80(4) . . ?
Cl6 Bi1 Cl4 91.41(5) . . ?
Cl7 Bi1 Cl4 170.70(4) . . ?
Cl8 Bi1 Cl9 172.35(4) . . ?
Cl6 Bi1 Cl9 92.45(5) . . ?
Cl7 Bi1 Cl9 90.74(5) . . ?
Cl4 Bi1 Cl9 81.39(4) . . ?
Cl8 Bi1 Cl5 93.92(5) . . ?
Cl6 Bi1 Cl5 169.80(5) . . ?
Cl7 Bi1 Cl5 92.48(4) . . ?
Cl4 Bi1 Cl5 81.25(4) . . ?
Cl9 Bi1 Cl5 79.51(4) . . ?
Cl3 Bi2 Cl2 94.16(6) . . ?
Cl3 Bi2 Cl1 92.78(5) . . ?
Cl2 Bi2 Cl1 95.25(6) . . ?
Cl3 Bi2 Cl5 91.23(5) . . ?
Cl2 Bi2 Cl5 169.01(4) . . ?
Cl1 Bi2 Cl5 94.05(5) . . ?
Cl3 Bi2 Cl9 93.22(4) . . ?
Cl2 Bi2 Cl9 90.42(5) . . ?
Cl1 Bi2 Cl9 171.43(5) . . ?
Cl5 Bi2 Cl9 79.71(4) . . ?
Cl3 Bi2 Cl4 170.44(5) . . ?
Cl2 Bi2 Cl4 93.02(5) . . ?
Cl1 Bi2 Cl4 92.84(5) . . ?
Cl5 Bi2 Cl4 80.67(4) . . ?
Cl9 Bi2 Cl4 80.42(4) . . ?
Bi1 Cl4 Bi2 83.48(4) . . ?
Bi2 Cl5 Bi1 83.43(4) . . ?
Bi1 Cl9 Bi2 83.60(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C4 C5 50.1(8) . . . . ?
C3 N1 C4 C5 153.9(5) . . . . ?
C1 N1 C4 C5 -94.1(8) . . . . ?
N1 C4 C5 C6 -162.6(9) . . . . ?
C7 N2 C10 C11 -155.6(5) . . . . ?
C9 N2 C10 C11 -31.1(6) . . . . ?
C8 N2 C10 C11 89.4(6) . . . . ?
N2 C10 C11 C12 102.3(10) . . . . ?
C13 N3 C16 C17 -50.4(7) . . . . ?
C15 N3 C16 C17 68.7(8) . . . . ?
C14 N3 C16 C17 -169.9(6) . . . . ?
N3 C16 C17 C18 125.0(9) . . . . ?
Cl8 Bi1 Cl4 Bi2 133.65(4) . . . . ?
Cl6 Bi1 Cl4 Bi2 -132.62(5) . . . . ?
Cl7 Bi1 Cl4 Bi2 -7.8(3) . . . . ?
Cl9 Bi1 Cl4 Bi2 -40.36(4) . . . . ?
Cl5 Bi1 Cl4 Bi2 40.26(4) . . . . ?
Cl3 Bi2 Cl4 Bi1 -8.3(3) . . . . ?
Cl2 Bi2 Cl4 Bi1 130.32(5) . . . . ?
Cl1 Bi2 Cl4 Bi1 -134.27(5) . . . . ?
Cl5 Bi2 Cl4 Bi1 -40.63(4) . . . . ?
Cl9 Bi2 Cl4 Bi1 40.40(4) . . . . ?
Cl3 Bi2 Cl5 Bi1 -134.88(4) . . . . ?
Cl2 Bi2 Cl5 Bi1 -15.5(3) . . . . ?
Cl1 Bi2 Cl5 Bi1 132.25(5) . . . . ?
Cl9 Bi2 Cl5 Bi1 -41.83(4) . . . . ?
Cl4 Bi2 Cl5 Bi1 40.03(4) . . . . ?
Cl8 Bi1 Cl5 Bi2 -134.07(4) . . . . ?
Cl6 Bi1 Cl5 Bi2 3.6(3) . . . . ?
Cl7 Bi1 Cl5 Bi2 132.26(5) . . . . ?
Cl4 Bi1 Cl5 Bi2 -40.83(4) . . . . ?
Cl9 Bi1 Cl5 Bi2 41.96(4) . . . . ?
Cl8 Bi1 Cl9 Bi2 -10.6(4) . . . . ?
Cl6 Bi1 Cl9 Bi2 131.86(4) . . . . ?
Cl7 Bi1 Cl9 Bi2 -134.22(4) . . . . ?
Cl4 Bi1 Cl9 Bi2 40.80(4) . . . . ?
Cl5 Bi1 Cl9 Bi2 -41.83(4) . . . . ?
Cl3 Bi2 Cl9 Bi1 132.77(5) . . . . ?
Cl2 Bi2 Cl9 Bi1 -133.04(5) . . . . ?
Cl1 Bi2 Cl9 Bi1 -1.5(3) . . . . ?
Cl5 Bi2 Cl9 Bi1 42.10(4) . . . . ?
Cl4 Bi2 Cl9 Bi1 -40.05(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         3.041
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1860088'
_audit_update_record             
;
2019-02-01 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 Bi2 Cl9 N3'
_chemical_formula_weight         945.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m m c'

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

_cell_length_a                   9.7795(9)
_cell_length_b                   9.7795(9)
_cell_length_c                   23.197(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1921.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    443(2)
_cell_measurement_reflns_used    344
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    9.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      443(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku saturn 724+'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7909
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         24.98
_reflns_number_total             692
_reflns_number_gt                344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         692
_refine_ls_number_parameters     21
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.1328
_refine_ls_wR_factor_ref         0.3818
_refine_ls_wR_factor_gt          0.3676
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.102
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3333 0.6667 0.2500 0.397(10) Uani 1.00 12 d SPD . .
C1 C 0.24476(13) 0.4895(3) 0.2500 0.397(10) Uani 1.00 4 d SPD . .
C2 C 0.3333 0.6667 0.19395(7) 0.397(10) Uani 1 6 d SD . .
C4 C 0.3333 0.6667 0.08187(9) 0.397(10) Uani 1 6 d SD . .
C3 C 0.3333 0.6667 0.13791(7) 0.397(10) Uani 1 6 d SD . .
N2 N 1.0000 1.0000 0.2500 0.397(10) Uani 1 12 d SD . .
C5 C 1.0154(5) 1.1605(2) 0.2500 0.397(10) Uani 0.50 2 d SPD . .
C6 C 1.0000 1.0000 0.18965(5) 0.397(10) Uani 0.50 6 d SPD . .
C7 C 1.0000 1.0000 0.13361(7) 0.397(10) Uani 0.50 6 d SPD . .
C8 C 1.0000 1.0000 0.07756(10) 0.397(10) Uani 0.50 6 d SPD . .
Bi1 Bi 0.6667 0.3333 0.16774(11) 0.1892(13) Uani 1 6 d SD . .
Cl1 Cl 0.5452(3) 0.0904(7) 0.2500 0.254(9) Uani 1 4 d SD . .
Cl2 Cl 0.7919(17) 0.584(3) 0.1109(9) 0.397(10) Uani 1 2 d S . .


_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
N1 C2 1.3002(16) 14_566 ?
N1 C2 1.3002(16) . ?
N1 C1 1.500(2) 14_566 ?
N1 C1 1.500(2) 3_665 ?
N1 C1 1.500(2) . ?
C1 C2 1.985(2) 14_566 ?
C1 C2 1.985(2) . ?
C2 C3 1.300(2) . ?
C2 C1 1.985(2) 14_566 ?
C2 C1 1.985(2) 3_665 ?
C4 C3 1.300(3) . ?
N2 C6 1.4000(13) 14_676 ?
N2 C6 1.4000(13) . ?
N2 C5 1.500(3) 20_655 ?
N2 C5 1.500(3) 14_676 ?
N2 C5 1.500(3) 9_565 ?
N2 C5 1.500(3) 3_765 ?
N2 C5 1.500(3) . ?
N2 C5 1.500(3) 7_775 ?
C5 C5 1.268(10) 20_655 ?
C5 C5 1.720(6) 7_775 ?
C6 C7 1.300(2) . ?
C7 C8 1.300(3) . ?
Bi1 Cl2 2.50(3) 5_665 ?
Bi1 Cl2 2.50(3) 3_655 ?
Bi1 Cl2 2.50(3) . ?
Bi1 Cl1 2.806(4) 3_655 ?
Bi1 Cl1 2.806(4) . ?
Bi1 Cl1 2.806(4) 14_666 ?
Cl1 Bi1 2.806(4) 14_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C2 180.0 14_566 . ?
C2 N1 C1 90.0 14_566 14_566 ?
C2 N1 C1 90.0 . 14_566 ?
C2 N1 C1 90.000(1) 14_566 3_665 ?
C2 N1 C1 90.000(1) . 3_665 ?
C1 N1 C1 120.000(1) 14_566 3_665 ?
C2 N1 C1 90.0 14_566 . ?
C2 N1 C1 90.000(1) . . ?
C1 N1 C1 120.0 14_566 . ?
C1 N1 C1 120.0 3_665 . ?
N1 C1 C2 40.91(5) . 14_566 ?
N1 C1 C2 40.91(5) . . ?
C2 C1 C2 81.83(11) 14_566 . ?
C3 C2 N1 180.0 . . ?
C3 C2 C1 130.91(5) . 14_566 ?
N1 C2 C1 49.09(5) . 14_566 ?
C3 C2 C1 130.91(5) . 3_665 ?
N1 C2 C1 49.09(5) . 3_665 ?
C1 C2 C1 81.76(8) 14_566 3_665 ?
C3 C2 C1 130.91(5) . . ?
N1 C2 C1 49.09(5) . . ?
C1 C2 C1 81.76(8) 14_566 . ?
C1 C2 C1 81.76(8) 3_665 . ?
C4 C3 C2 180.0 . . ?
C6 N2 C6 180.0 14_676 . ?
C6 N2 C5 90.000(2) 14_676 20_655 ?
C6 N2 C5 90.000(2) . 20_655 ?
C6 N2 C5 90.000(2) 14_676 14_676 ?
C6 N2 C5 90.000(2) . 14_676 ?
C5 N2 C5 70.0(4) 20_655 14_676 ?
C6 N2 C5 90.0 14_676 9_565 ?
C6 N2 C5 90.0 . 9_565 ?
C5 N2 C5 120.000(3) 20_655 9_565 ?
C5 N2 C5 50.0(4) 14_676 9_565 ?
C6 N2 C5 90.000(2) 14_676 3_765 ?
C6 N2 C5 90.000(2) . 3_765 ?
C5 N2 C5 170.0(4) 20_655 3_765 ?
C5 N2 C5 120.000(1) 14_676 3_765 ?
C5 N2 C5 70.0(4) 9_565 3_765 ?
C6 N2 C5 90.000(1) 14_676 . ?
C6 N2 C5 90.000(1) . . ?
C5 N2 C5 50.0(4) 20_655 . ?
C5 N2 C5 120.000(1) 14_676 . ?
C5 N2 C5 170.0(4) 9_565 . ?
C5 N2 C5 120.000(2) 3_765 . ?
C6 N2 C5 90.000(1) 14_676 7_775 ?
C6 N2 C5 90.000(1) . 7_775 ?
C5 N2 C5 120.0 20_655 7_775 ?
C5 N2 C5 170.0(4) 14_676 7_775 ?
C5 N2 C5 120.000(1) 9_565 7_775 ?
C5 N2 C5 50.0(4) 3_765 7_775 ?
C5 N2 C5 70.0(4) . 7_775 ?
C5 C5 N2 64.99(18) 20_655 . ?
C5 C5 C5 120.0 20_655 7_775 ?
N2 C5 C5 55.01(18) . 7_775 ?
C7 C6 N2 180.0 . . ?
C6 C7 C8 180.000(1) . . ?
Cl2 Bi1 Cl2 94.7(7) 5_665 3_655 ?
Cl2 Bi1 Cl2 94.7(7) 5_665 . ?
Cl2 Bi1 Cl2 94.7(7) 3_655 . ?
Cl2 Bi1 Cl1 92.7(4) 5_665 3_655 ?
Cl2 Bi1 Cl1 169.0(5) 3_655 3_655 ?
Cl2 Bi1 Cl1 92.7(4) . 3_655 ?
Cl2 Bi1 Cl1 92.7(4) 5_665 . ?
Cl2 Bi1 Cl1 92.7(4) 3_655 . ?
Cl2 Bi1 Cl1 169.0(5) . . ?
Cl1 Bi1 Cl1 78.83(14) 3_655 . ?
Cl2 Bi1 Cl1 169.0(5) 5_665 14_666 ?
Cl2 Bi1 Cl1 92.7(4) 3_655 14_666 ?
Cl2 Bi1 Cl1 92.7(4) . 14_666 ?
Cl1 Bi1 Cl1 78.83(14) 3_655 14_666 ?
Cl1 Bi1 Cl1 78.83(14) . 14_666 ?
Bi1 Cl1 Bi1 85.70(18) 14_666 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C2 180.0 . . . 14_566 ?
C1 N1 C1 C2 -90.0 14_566 . . 14_566 ?
C1 N1 C1 C2 90.0 3_665 . . 14_566 ?
C2 N1 C1 C2 180.0 14_566 . . . ?
C1 N1 C1 C2 90.0 14_566 . . . ?
C1 N1 C1 C2 -90.0 3_665 . . . ?
C2 N1 C2 C3 0(49) 14_566 . . . ?
C1 N1 C2 C3 -120(65) 14_566 . . . ?
C1 N1 C2 C3 120(40) 3_665 . . . ?
C1 N1 C2 C3 0(40) . . . . ?
C2 N1 C2 C1 59(44) 14_566 . . 14_566 ?
C1 N1 C2 C1 -120.0 3_665 . . 14_566 ?
C1 N1 C2 C1 120.0 . . . 14_566 ?
C2 N1 C2 C1 179(44) 14_566 . . 3_665 ?
C1 N1 C2 C1 120.0 14_566 . . 3_665 ?
C1 N1 C2 C1 -120.0 . . . 3_665 ?
C2 N1 C2 C1 -61(55) 14_566 . . . ?
C1 N1 C2 C1 -120.0 14_566 . . . ?
C1 N1 C2 C1 120.0 3_665 . . . ?
N1 C1 C2 C3 180.0 . . . . ?
C2 C1 C2 C3 180.0 14_566 . . . ?
C2 C1 C2 N1 0.0 14_566 . . . ?
N1 C1 C2 C1 -41.40(3) . . . 14_566 ?
C2 C1 C2 C1 -41.40(3) 14_566 . . 14_566 ?
N1 C1 C2 C1 41.40(3) . . . 3_665 ?
C2 C1 C2 C1 41.40(3) 14_566 . . 3_665 ?
N1 C2 C3 C4 0(51) . . . . ?
C1 C2 C3 C4 0(47) 14_566 . . . ?
C1 C2 C3 C4 0(61) 3_665 . . . ?
C1 C2 C3 C4 0(57) . . . . ?
C6 N2 C5 C5 90.0 14_676 . . 20_655 ?
C6 N2 C5 C5 -90.0 . . . 20_655 ?
C5 N2 C5 C5 0.0 14_676 . . 20_655 ?
C5 N2 C5 C5 0.0 9_565 . . 20_655 ?
C5 N2 C5 C5 180.0 3_765 . . 20_655 ?
C5 N2 C5 C5 180.0 7_775 . . 20_655 ?
C6 N2 C5 C5 -90.0 14_676 . . 7_775 ?
C6 N2 C5 C5 90.0 . . . 7_775 ?
C5 N2 C5 C5 180.0 20_655 . . 7_775 ?
C5 N2 C5 C5 180.0 14_676 . . 7_775 ?
C5 N2 C5 C5 180.0 9_565 . . 7_775 ?
C5 N2 C5 C5 0.0 3_765 . . 7_775 ?
C6 N2 C6 C7 0(40) 14_676 . . . ?
C5 N2 C6 C7 -178(56) 20_655 . . . ?
C5 N2 C6 C7 112(44) 14_676 . . . ?
C5 N2 C6 C7 62(44) 9_565 . . . ?
C5 N2 C6 C7 -8(44) 3_765 . . . ?
C5 N2 C6 C7 -128(56) . . . . ?
C5 N2 C6 C7 -58(56) 7_775 . . . ?
N2 C6 C7 C8 0(49) . . . . ?
Cl2 Bi1 Cl1 Bi1 132.6(3) 5_665 . . 14_666 ?
Cl2 Bi1 Cl1 Bi1 -132.6(3) 3_655 . . 14_666 ?
Cl2 Bi1 Cl1 Bi1 0.000(7) . . . 14_666 ?
Cl1 Bi1 Cl1 Bi1 40.33(5) 3_655 . . 14_666 ?
Cl1 Bi1 Cl1 Bi1 -40.33(5) 14_666 . . 14_666 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.312
_refine_diff_density_min         -2.506
_refine_diff_density_rms         0.294


# start Validation Reply Form
_vrf_PLAT260_2                   
;
PROBLEM: Large Average Ueq of Residue Including        N2      0.396 Check 
RESPONSE: The high temperature structure has large thermal vibration, 
          and has displayed the order-disorder structural phase transition,
          so it exhibited high temperature factor and behaved A and B alerts.
;
_vrf_PLAT601_2                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        210 Ang**3.   
RESPONSE: According to the structure of the room temperature, it is known 
          that solvent molecules are not included. This problem is caused 
          by the vibration of the atomic position triggered by disorder
          molecule at high temperature.
;
_vrf_PLAT084_2                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The disordered cation resulted in poor quality of the crystal date.
;
_vrf_PLAT242_2                   
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Bi1 Check  
RESPONSE: The high temperature structure has large thermal vibration, 
          and has displayed the order-disorder structural phase transition,
          so it exhibited high temperature factor and behaved A and B alerts.
;
# end Validation Reply Form
