# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_cf220707_3_rt
_database_code_depnum_ccdc_archive 'CCDC 2207566'
loop_
_audit_author_name
_audit_author_address
'Chang-Feng Wang'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-11-29 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        (1,5-PDA)BiI5
_chemical_formula_moiety         'Bi I5, C5 H16 N2'
_chemical_formula_sum            'C5 H16 Bi I5 N2'
_chemical_formula_weight         947.68
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Bi I'
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.5824(4)
_cell_length_b                   14.7005(7)
_cell_length_c                   14.1760(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1788.52(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.8400
_cell_measurement_theta_min      1.9780
_shelx_estimated_absorpt_T_max   0.113
_shelx_estimated_absorpt_T_min   0.060
_exptl_absorpt_coefficient_mu    18.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15677
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.884
_diffrn_reflns_theta_min         2.748
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  23.00   0.50    1.38    --    4.95  -8.00-115.00  178
  2  ω     18.00  48.00   0.50    1.38    --   -5.34   8.00  60.00   60
  3  ω     -7.00  68.00   0.50    1.38    --    4.95  37.00 -60.00  150
  4  ω    -21.00  28.00   0.50    1.38    --   -5.34 -99.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080600000
_diffrn_orient_matrix_UB_12      -0.0202935000
_diffrn_orient_matrix_UB_13      -0.0451598000
_diffrn_orient_matrix_UB_21      0.0043496000
_diffrn_orient_matrix_UB_22      0.0435546000
_diffrn_orient_matrix_UB_23      -0.0213391000
_diffrn_orient_matrix_UB_31      0.0821152000
_diffrn_orient_matrix_UB_32      -0.0043017000
_diffrn_orient_matrix_UB_33      -0.0032975000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                3989
_reflns_number_total             4599
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.499
_refine_diff_density_min         -2.589
_refine_diff_density_rms         0.451
_refine_ls_abs_structure_details 
;
 Flack x determined using 1466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         4599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C2(H2D,H2E), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Bi1 Bi 0.53117(5) 0.35376(3) 0.63038(3) 0.02866(13) Uani 1 1 d . . . . .
I1 I 0.82930(12) 0.27254(8) 0.51987(8) 0.0477(3) Uani 1 1 d . . . . .
I2 I 0.51624(13) 0.50280(8) 0.47778(8) 0.0516(3) Uani 1 1 d . . . . .
I3 I 0.23785(10) 0.42333(7) 0.71656(7) 0.0427(2) Uani 1 1 d . . . . .
I4 I 0.53034(13) 0.18730(7) 0.75833(8) 0.0458(2) Uani 1 1 d . . . . .
I5 I 0.74873(12) 0.44422(7) 0.75485(8) 0.0478(3) Uani 1 1 d . . . . .
N1 N 1.095(2) 0.4690(12) 0.4444(14) 0.072(5) Uani 1 1 d . . . . .
H1A H 1.050887 0.455458 0.389321 0.086 Uiso 1 1 calc R U . . .
H1B H 1.101633 0.418931 0.479501 0.086 Uiso 1 1 calc R U . . .
H1C H 1.190132 0.491149 0.434425 0.086 Uiso 1 1 calc R U . . .
N2 N 0.8948(18) 0.6835(11) 0.7948(11) 0.059(4) Uani 1 1 d . . . . .
H2A H 0.822732 0.726199 0.786031 0.070 Uiso 1 1 calc R U . . .
H2B H 0.953394 0.698047 0.844349 0.070 Uiso 1 1 calc R U . . .
H2C H 0.848475 0.630247 0.805198 0.070 Uiso 1 1 calc R U . . .
C1 C 0.995(3) 0.5409(16) 0.496(2) 0.084(7) Uani 1 1 d . . . . .
H1D H 0.899716 0.552316 0.461556 0.101 Uiso 1 1 calc R U . . .
H1E H 0.967740 0.519232 0.558800 0.101 Uiso 1 1 calc R U . . .
C2 C 1.085(3) 0.6223(15) 0.503(2) 0.101(10) Uani 1 1 d . . . . .
H2D H 1.128437 0.636939 0.441731 0.121 Uiso 1 1 calc R U . . .
H2E H 1.170759 0.612940 0.546559 0.121 Uiso 1 1 calc R U . . .
C3 C 0.987(4) 0.7000(19) 0.537(3) 0.127(13) Uani 1 1 d . . . . .
H3A H 1.053654 0.753262 0.537228 0.152 Uiso 1 1 calc R U . . .
H3B H 0.908824 0.710552 0.488436 0.152 Uiso 1 1 calc R U . . .
C4 C 0.909(3) 0.6993(18) 0.6224(15) 0.088(8) Uani 1 1 d . . . . .
H4A H 0.823217 0.656468 0.616903 0.106 Uiso 1 1 calc R U . . .
H4B H 0.862962 0.759042 0.631138 0.106 Uiso 1 1 calc R U . . .
C5 C 0.995(3) 0.677(2) 0.709(2) 0.095(8) Uani 1 1 d . . . . .
H5A H 1.082353 0.717804 0.715906 0.114 Uiso 1 1 calc R U . . .
H5B H 1.035149 0.615344 0.704403 0.114 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Bi1 0.0270(2) 0.0304(2) 0.0286(2) -0.0038(2) 0.00079(18) -0.00112(18)
I1 0.0394(5) 0.0586(7) 0.0452(6) -0.0136(5) 0.0097(4) 0.0107(4)
I2 0.0548(6) 0.0506(6) 0.0495(6) 0.0191(5) 0.0115(5) 0.0032(5)
I3 0.0349(5) 0.0419(5) 0.0514(6) -0.0014(5) 0.0124(4) 0.0060(4)
I4 0.0488(5) 0.0383(5) 0.0502(6) 0.0119(4) -0.0033(5) -0.0024(4)
I5 0.0466(5) 0.0448(6) 0.0520(6) -0.0139(5) -0.0125(5) -0.0078(4)
N1 0.078(12) 0.060(11) 0.076(13) -0.012(9) 0.000(9) -0.009(8)
N2 0.067(10) 0.052(9) 0.056(9) 0.004(7) -0.005(7) 0.010(7)
C1 0.069(14) 0.092(17) 0.091(18) -0.017(14) -0.007(12) -0.002(11)
C2 0.13(2) 0.074(16) 0.099(19) -0.014(14) 0.076(17) -0.015(14)
C3 0.17(3) 0.081(19) 0.13(3) 0.018(19) 0.04(3) 0.04(2)
C4 0.12(2) 0.089(17) 0.054(13) 0.002(12) -0.002(13) 0.059(15)
C5 0.061(14) 0.11(2) 0.11(2) -0.015(18) 0.019(14) 0.005(13)

_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
Bi1 I1 3.2290(10) . ?
Bi1 I1 3.3144(10) 4_456 ?
Bi1 I2 3.0817(12) . ?
Bi1 I3 2.9792(10) . ?
Bi1 I4 3.0460(11) . ?
Bi1 I5 2.8928(11) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.55(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C5 1.49(3) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C2 1.43(3) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.50(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.39(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.47(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
I1 Bi1 I1 83.990(13) . 4_456 ?
I2 Bi1 I1 85.72(3) . 4_456 ?
I2 Bi1 I1 87.44(3) . . ?
I3 Bi1 I1 90.81(3) . 4_456 ?
I3 Bi1 I1 174.53(3) . . ?
I3 Bi1 I2 90.50(3) . . ?
I3 Bi1 I4 91.70(3) . . ?
I4 Bi1 I1 86.07(3) . 4_456 ?
I4 Bi1 I1 89.64(3) . . ?
I4 Bi1 I2 171.53(4) . . ?
I5 Bi1 I1 87.39(3) . . ?
I5 Bi1 I1 170.71(3) . 4_456 ?
I5 Bi1 I2 97.36(4) . . ?
I5 Bi1 I3 97.90(3) . . ?
I5 Bi1 I4 90.44(3) . . ?
Bi1 I1 Bi1 158.92(4) . 4_556 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C5 N2 H2A 109.5 . . ?
C5 N2 H2B 109.5 . . ?
C5 N2 H2C 109.5 . . ?
N1 C1 H1D 110.2 . . ?
N1 C1 H1E 110.2 . . ?
H1D C1 H1E 108.5 . . ?
C2 C1 N1 107.8(19) . . ?
C2 C1 H1D 110.2 . . ?
C2 C1 H1E 110.2 . . ?
C1 C2 H2D 109.5 . . ?
C1 C2 H2E 109.5 . . ?
C1 C2 C3 111(2) . . ?
H2D C2 H2E 108.0 . . ?
C3 C2 H2D 109.5 . . ?
C3 C2 H2E 109.5 . . ?
C2 C3 H3A 106.6 . . ?
C2 C3 H3B 106.6 . . ?
H3A C3 H3B 106.5 . . ?
C4 C3 C2 123(2) . . ?
C4 C3 H3A 106.6 . . ?
C4 C3 H3B 106.6 . . ?
C3 C4 H4A 107.4 . . ?
C3 C4 H4B 107.4 . . ?
C3 C4 C5 119(3) . . ?
H4A C4 H4B 107.0 . . ?
C5 C4 H4A 107.4 . . ?
C5 C4 H4B 107.4 . . ?
N2 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C4 C5 N2 112.2(19) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 170(2) . . . . ?
C1 C2 C3 C4 59(5) . . . . ?
C2 C3 C4 C5 51(5) . . . . ?
C3 C4 C5 N2 177(3) . . . . ?

_shelx_res_file                  
;
TITL cf220707_3_rt_a.res in P2(1)2(1)2(1)
    cf220707_3_rt.res
    created by SHELXL-2018/1 at 22:15:36 on 15-Sep-2022
REM Old TITL cf220707_3_rt in P2(1)2(1)2
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.101, Rweak 0.038, Alpha 0.001, Orientation as input
REM Flack x = -0.018 ( 0.005 ) from Parsons' quotients
REM Formula found by SHELXT: N2 I5 Bi
CELL 0.71073 8.5824 14.7005 14.176 90 90 90
ZERR 4 0.0004 0.0007 0.0007 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Bi I N
UNIT 20 64 4 20 8

L.S. 4 0 0
PLAN  16
SIZE 0.35 0.21 0.22
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
OMIT 0 1 1
OMIT 0 4 3
OMIT 2 2 2
OMIT -2 2 2
OMIT 4 0 0
OMIT -1 13 11
OMIT 2 6 0
OMIT -2 2 3
OMIT 0 12 12
REM <olex2.extras>
REM <HklSrc "%.\\cf220707_3_rt.hkl">
REM </olex2.extras>

WGHT    0.052000
FVAR       0.20196
BI1   3    0.531166    0.353759    0.630384    11.00000    0.02700    0.03040 =
         0.02857   -0.00376    0.00079   -0.00112
I1    4    0.829298    0.272540    0.519872    11.00000    0.03938    0.05863 =
         0.04521   -0.01356    0.00974    0.01068
I2    4    0.516237    0.502804    0.477777    11.00000    0.05476    0.05057 =
         0.04954    0.01912    0.01147    0.00316
I3    4    0.237846    0.423326    0.716561    11.00000    0.03486    0.04192 =
         0.05142   -0.00144    0.01240    0.00599
I4    4    0.530338    0.187296    0.758334    11.00000    0.04880    0.03834 =
         0.05024    0.01188   -0.00334   -0.00239
I5    4    0.748726    0.444224    0.754847    11.00000    0.04658    0.04479 =
         0.05198   -0.01385   -0.01252   -0.00776
N1    5    1.095055    0.468961    0.444371    11.00000    0.07810    0.06043 =
         0.07614   -0.01181   -0.00020   -0.00945
AFIX 137
H1A   2    1.050887    0.455458    0.389321    11.00000   -1.20000
H1B   2    1.101633    0.418931    0.479501    11.00000   -1.20000
H1C   2    1.190132    0.491149    0.434425    11.00000   -1.20000
AFIX   0
N2    5    0.894778    0.683484    0.794810    11.00000    0.06743    0.05201 =
         0.05650    0.00424   -0.00524    0.01014
AFIX 137
H2A   2    0.822732    0.726199    0.786031    11.00000   -1.20000
H2B   2    0.953394    0.698047    0.844349    11.00000   -1.20000
H2C   2    0.848475    0.630247    0.805198    11.00000   -1.20000
AFIX   0
C1    1    0.995077    0.540869    0.496313    11.00000    0.06907    0.09176 =
         0.09063   -0.01734   -0.00685   -0.00246
AFIX  23
H1D   2    0.899716    0.552316    0.461556    11.00000   -1.20000
H1E   2    0.967740    0.519232    0.558800    11.00000   -1.20000
AFIX   0
C2    1    1.085010    0.622347    0.503064    11.00000    0.12873    0.07414 =
         0.09875   -0.01434    0.07571   -0.01468
AFIX  23
H2D   2    1.128437    0.636939    0.441731    11.00000   -1.20000
H2E   2    1.170759    0.612940    0.546559    11.00000   -1.20000
AFIX   0
C3    1    0.986866    0.700034    0.536714    11.00000    0.16635    0.08055 =
         0.13378    0.01826    0.04337    0.03773
AFIX  23
H3A   2    1.053654    0.753262    0.537228    11.00000   -1.20000
H3B   2    0.908824    0.710552    0.488436    11.00000   -1.20000
AFIX   0
C4    1    0.908714    0.699292    0.622439    11.00000    0.12217    0.08857 =
         0.05401    0.00205   -0.00160    0.05870
AFIX  23
H4A   2    0.823217    0.656468    0.616903    11.00000   -1.20000
H4B   2    0.862962    0.759042    0.631138    11.00000   -1.20000
AFIX   0
C5    1    0.994550    0.676737    0.709374    11.00000    0.06077    0.10965 =
         0.11411   -0.01459    0.01863    0.00518
AFIX  23
H5A   2    1.082353    0.717804    0.715906    11.00000   -1.20000
H5B   2    1.035149    0.615344    0.704403    11.00000   -1.20000
AFIX   0
HKLF 4




REM  cf220707_3_rt_a.res in P2(1)2(1)2(1)
REM R1 =  0.0411 for    3989 Fo > 4sig(Fo)  and  0.0509 for all    4599 data
REM    120 parameters refined using      0 restraints

END

WGHT      0.0520      0.0000

REM Highest difference peak  1.499,  deepest hole -2.589,  1-sigma level  0.451
Q1    1   0.9708  0.3553  0.3557  11.00000  0.05    1.50
Q2    1   0.7107  0.3483  0.5952  11.00000  0.05    1.41
Q3    1   0.5328  0.4407  0.6328  11.00000  0.05    1.30
Q4    1   0.6821  0.2573  0.6198  11.00000  0.05    1.28
Q5    1   0.5680  0.5042  0.6323  11.00000  0.05    1.25
Q6    1   0.6340  0.5336  0.6602  11.00000  0.05    1.16
Q7    1   0.5344  0.2192  0.6605  11.00000  0.05    1.16
Q8    1   0.7552  0.5361  0.7543  11.00000  0.05    1.14
Q9    1   0.7997  0.3775  0.6229  11.00000  0.05    1.13
Q10   1   0.7111  0.4221  0.6216  11.00000  0.05    1.13
Q11   1   0.8401  0.2414  0.5982  11.00000  0.05    1.12
Q12   1   0.5603  0.4818  0.3809  11.00000  0.05    1.12
Q13   1   0.7345  0.3873  0.8430  11.00000  0.05    1.09
Q14   1   0.5062  0.3395  0.7707  11.00000  0.05    1.08
Q15   1   0.8584  0.5540  0.8953  11.00000  0.05    1.08
Q16   1   1.0368  0.6971  0.8806  11.00000  0.05    1.08
;
_shelx_res_checksum              61753
_olex2_submission_original_sample_id (1,5-PDA)BiI5
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.964
_oxdiff_exptl_absorpt_empirical_full_min 0.670

# start Validation Reply Form
_vrf_PLAT342_cf220707_3_rt       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.04 Ang.  
RESPONSE:  This is attributed to disorder present in the structure.
;
# end Validation Reply Form
_chemical_properties_physical    Photo-sensitive
