# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sh-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2221271'
loop_
_audit_author_name
_audit_author_address
'Hui Shen'
;Inner Mongolia University
China
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H20 N4 Pb, 2(I), C2 H6 O S'
_chemical_formula_sum            'C10 H26 I2 N4 O Pb S'
_chemical_formula_weight         711.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         ' C1 s'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4396(4)
_cell_length_b                   8.5984(4)
_cell_length_c                   13.4137(7)
_cell_angle_alpha                87.733(4)
_cell_angle_beta                 77.448(4)
_cell_angle_gamma                82.384(4)
_cell_volume                     941.69(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      64.8700
_cell_measurement_theta_min      3.3700
_shelx_estimated_absorpt_T_max   0.096
_shelx_estimated_absorpt_T_min   0.069
_exptl_absorpt_coefficient_mu    44.193
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5553
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        64.719
_diffrn_reflns_theta_max         64.719
_diffrn_reflns_theta_min         3.376
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  35.00   1.00    1.00    --  -41.13  37.00-150.00   97
  2  ω   -112.00 -22.00   1.00    1.00    --  -41.13 -57.00  60.00   90
  3  ω    -78.00  -7.00   1.00    1.00    --  -41.13 125.00 -90.00   71
  4  ω     16.00 104.00   1.00    1.50    --   89.60 -77.00-150.00   88
  5  ω     36.00 107.00   1.00    1.50    --   89.60-125.00-150.00   71
  6  ω     65.00 113.00   1.00    1.50    --   89.60-125.00  30.00   48
  7  ω    113.00 138.00   1.00    1.50    --   89.60  77.00   0.00   25
  8  ω     22.00 105.00   1.00    1.50    --   89.60 -45.00  30.00   83
  9  ω    143.00 168.00   1.00    1.50    --   89.60  77.00   0.00   25
 10  ω     12.00  96.00   1.00    1.50    --   89.60 -77.00  30.00   84
 11  ω     22.00 109.00   1.00    1.50    --   89.60 -45.00-120.00   87
 12  ω      9.00 173.00   1.00    1.50    --   89.60   0.00   0.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0944737000
_diffrn_orient_matrix_UB_12      -0.0665289000
_diffrn_orient_matrix_UB_13      -0.1041647000
_diffrn_orient_matrix_UB_21      -0.1267148000
_diffrn_orient_matrix_UB_22      0.0963166000
_diffrn_orient_matrix_UB_23      -0.0525589000
_diffrn_orient_matrix_UB_31      0.1027844000
_diffrn_orient_matrix_UB_32      0.1377540000
_diffrn_orient_matrix_UB_33      -0.0152731000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3000
_reflns_number_total             3095
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.642
_refine_diff_density_min         -2.183
_refine_diff_density_rms         0.377
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.026
_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)+(0.1070P)²+0.6526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C00J) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 N006(H006), N007(H007), N008(H008), N00A(H00C)
3.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00B(H00D,H00E), C00C(H00F,H00G), C00D(H00H,H00I), C00E(H00J,
 H00K), C00F(H00L,H00M), C00H(H00N,H00O), C00J(H00P,H00Q)
3.c Idealised Me refined as rotating group:
 C00G(H00R,H00S,H00T), C00I(H00U,H00V,H00W)
;
_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
Pb01 Pb 0.46811(3) 0.69157(3) 0.75456(2) 0.01824(18) Uani 1 1 d . . . . .
I002 I 0.72579(6) 0.78531(6) 0.91004(4) 0.0224(2) Uani 1 1 d . . . . .
I003 I 0.67690(7) 0.75919(6) 0.49258(4) 0.0247(2) Uani 1 1 d . . . . .
S004 S 0.7393(3) 0.2681(3) 0.74397(15) 0.0242(4) Uani 1 1 d . . . . .
O005 O 0.5724(8) 0.3573(8) 0.7860(5) 0.0286(13) Uani 1 1 d . . . . .
N006 N 0.2604(9) 0.5560(8) 0.6907(5) 0.0223(14) Uani 1 1 d . . . . .
H006 H 0.320531 0.497028 0.628150 0.027 Uiso 1 1 calc R U . . .
N007 N 0.3096(8) 0.8943(8) 0.8867(5) 0.0205(14) Uani 1 1 d . . . . .
H007 H 0.391473 0.929976 0.921667 0.025 Uiso 1 1 calc R U . . .
N008 N 0.2738(9) 0.8926(8) 0.6765(5) 0.0227(15) Uani 1 1 d . . . . .
H008 H 0.342740 0.965078 0.631823 0.027 Uiso 1 1 calc R U . . .
C009 C 0.2004(11) 0.4383(10) 0.7683(6) 0.0232(17) Uani 1 1 d . . . . .
H00A H 0.285800 0.346766 0.765157 0.028 Uiso 1 1 calc R U . . .
H00B H 0.102426 0.401523 0.752349 0.028 Uiso 1 1 calc R U . . .
N00A N 0.3002(9) 0.5588(8) 0.9017(5) 0.0212(14) Uani 1 1 d . . . . .
H00C H 0.371073 0.463503 0.919152 0.025 Uiso 1 1 calc R U . . .
C00B C 0.1903(10) 0.8250(10) 0.9660(6) 0.0219(17) Uani 1 1 d . . . . .
H00D H 0.088530 0.821450 0.941266 0.026 Uiso 1 1 calc R U . . .
H00E H 0.163028 0.891318 1.027559 0.026 Uiso 1 1 calc R U . . .
C00C C 0.1947(11) 0.8106(10) 0.6102(6) 0.0234(17) Uani 1 1 d . . . . .
H00F H 0.274874 0.780800 0.546148 0.028 Uiso 1 1 calc R U . . .
H00G H 0.103360 0.882755 0.592118 0.028 Uiso 1 1 calc R U . . .
C00D C 0.1570(10) 0.5040(10) 0.8755(6) 0.0213(16) Uani 1 1 d . . . . .
H00H H 0.067761 0.592391 0.879966 0.026 Uiso 1 1 calc R U . . .
H00I H 0.117482 0.421743 0.924905 0.026 Uiso 1 1 calc R U . . .
C00E C 0.2386(10) 1.0347(10) 0.8366(6) 0.0222(17) Uani 1 1 d . . . . .
H00J H 0.326355 1.098707 0.805595 0.027 Uiso 1 1 calc R U . . .
H00K H 0.157877 1.099374 0.888357 0.027 Uiso 1 1 calc R U . . .
C00F C 0.1567(11) 0.9897(10) 0.7557(7) 0.0239(17) Uani 1 1 d . . . . .
H00L H 0.065461 0.930151 0.787220 0.029 Uiso 1 1 calc R U . . .
H00M H 0.110383 1.085745 0.723530 0.029 Uiso 1 1 calc R U . . .
C00G C 0.7012(12) 0.1009(11) 0.6816(7) 0.0292(19) Uani 1 1 d . . . . .
H00R H 0.671106 0.018991 0.732474 0.044 Uiso 1 1 calc R U . . .
H00S H 0.800174 0.060732 0.631930 0.044 Uiso 1 1 calc R U . . .
H00T H 0.611526 0.131433 0.646239 0.044 Uiso 1 1 calc R U . . .
C00H C 0.1304(10) 0.6669(11) 0.6604(6) 0.0238(17) Uani 1 1 d . . . . .
H00N H 0.044101 0.697419 0.721635 0.029 Uiso 1 1 calc R U . . .
H00O H 0.080306 0.614648 0.612744 0.029 Uiso 1 1 calc R U . . .
C00I C 0.8227(13) 0.3779(12) 0.6328(8) 0.034(2) Uani 1 1 d . . . . .
H00U H 0.747492 0.388434 0.585956 0.051 Uiso 1 1 calc R U . . .
H00V H 0.928674 0.323006 0.598638 0.051 Uiso 1 1 calc R U . . .
H00W H 0.837465 0.482370 0.653220 0.051 Uiso 1 1 calc R U . . .
C00J C 0.2571(11) 0.6615(10) 0.9934(6) 0.0225(17) Uani 1 1 d . U . . .
H00P H 0.355716 0.665590 1.021440 0.027 Uiso 1 1 calc R U . . .
H00Q H 0.174316 0.616760 1.046732 0.027 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
Pb01 N006 2.537(7) . ?
Pb01 N007 2.563(7) . ?
Pb01 N008 2.574(7) . ?
Pb01 N00A 2.498(7) . ?
S004 O005 1.514(7) . ?
S004 C00G 1.791(9) . ?
S004 C00I 1.794(10) . ?
N006 H006 1.0000 . ?
N006 C009 1.478(11) . ?
N006 C00H 1.471(11) . ?
N007 H007 1.0000 . ?
N007 C00B 1.464(11) . ?
N007 C00E 1.479(11) . ?
N008 H008 1.0000 . ?
N008 C00C 1.472(11) . ?
N008 C00F 1.483(11) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C009 C00D 1.517(11) . ?
N00A H00C 1.0000 . ?
N00A C00D 1.468(11) . ?
N00A C00J 1.494(10) . ?
C00B H00D 0.9900 . ?
C00B H00E 0.9900 . ?
C00B C00J 1.506(13) . ?
C00C H00F 0.9900 . ?
C00C H00G 0.9900 . ?
C00C C00H 1.493(12) . ?
C00D H00H 0.9900 . ?
C00D H00I 0.9900 . ?
C00E H00J 0.9900 . ?
C00E H00K 0.9900 . ?
C00E C00F 1.495(13) . ?
C00F H00L 0.9900 . ?
C00F H00M 0.9900 . ?
C00G H00R 0.9800 . ?
C00G H00S 0.9800 . ?
C00G H00T 0.9800 . ?
C00H H00N 0.9900 . ?
C00H H00O 0.9900 . ?
C00I H00U 0.9800 . ?
C00I H00V 0.9800 . ?
C00I H00W 0.9800 . ?
C00J H00P 0.9900 . ?
C00J H00Q 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N006 Pb01 N007 107.6(2) . . ?
N006 Pb01 N008 69.4(2) . . ?
N007 Pb01 N008 68.8(2) . . ?
N00A Pb01 N006 70.9(2) . . ?
N00A Pb01 N007 69.8(2) . . ?
N00A Pb01 N008 108.0(2) . . ?
O005 S004 C00G 105.5(4) . . ?
O005 S004 C00I 104.8(4) . . ?
C00G S004 C00I 98.6(5) . . ?
Pb01 N006 H006 107.0 . . ?
C009 N006 Pb01 108.3(5) . . ?
C009 N006 H006 107.0 . . ?
C00H N006 Pb01 112.9(5) . . ?
C00H N006 H006 107.0 . . ?
C00H N006 C009 114.4(7) . . ?
Pb01 N007 H007 106.5 . . ?
C00B N007 Pb01 111.9(5) . . ?
C00B N007 H007 106.5 . . ?
C00B N007 C00E 113.7(6) . . ?
C00E N007 Pb01 111.1(5) . . ?
C00E N007 H007 106.5 . . ?
Pb01 N008 H008 107.2 . . ?
C00C N008 Pb01 109.2(5) . . ?
C00C N008 H008 107.2 . . ?
C00C N008 C00F 113.7(7) . . ?
C00F N008 Pb01 111.9(5) . . ?
C00F N008 H008 107.2 . . ?
N006 C009 H00A 109.2 . . ?
N006 C009 H00B 109.2 . . ?
N006 C009 C00D 112.1(7) . . ?
H00A C009 H00B 107.9 . . ?
C00D C009 H00A 109.2 . . ?
C00D C009 H00B 109.2 . . ?
Pb01 N00A H00C 106.9 . . ?
C00D N00A Pb01 112.4(5) . . ?
C00D N00A H00C 106.9 . . ?
C00D N00A C00J 113.0(7) . . ?
C00J N00A Pb01 110.4(5) . . ?
C00J N00A H00C 106.9 . . ?
N007 C00B H00D 109.5 . . ?
N007 C00B H00E 109.5 . . ?
N007 C00B C00J 110.9(7) . . ?
H00D C00B H00E 108.0 . . ?
C00J C00B H00D 109.5 . . ?
C00J C00B H00E 109.5 . . ?
N008 C00C H00F 109.2 . . ?
N008 C00C H00G 109.2 . . ?
N008 C00C C00H 112.1(7) . . ?
H00F C00C H00G 107.9 . . ?
C00H C00C H00F 109.2 . . ?
C00H C00C H00G 109.2 . . ?
C009 C00D H00H 109.5 . . ?
C009 C00D H00I 109.5 . . ?
N00A C00D C009 110.5(7) . . ?
N00A C00D H00H 109.5 . . ?
N00A C00D H00I 109.5 . . ?
H00H C00D H00I 108.1 . . ?
N007 C00E H00J 109.4 . . ?
N007 C00E H00K 109.4 . . ?
N007 C00E C00F 111.2(7) . . ?
H00J C00E H00K 108.0 . . ?
C00F C00E H00J 109.4 . . ?
C00F C00E H00K 109.4 . . ?
N008 C00F C00E 111.1(7) . . ?
N008 C00F H00L 109.4 . . ?
N008 C00F H00M 109.4 . . ?
C00E C00F H00L 109.4 . . ?
C00E C00F H00M 109.4 . . ?
H00L C00F H00M 108.0 . . ?
S004 C00G H00R 109.5 . . ?
S004 C00G H00S 109.5 . . ?
S004 C00G H00T 109.5 . . ?
H00R C00G H00S 109.5 . . ?
H00R C00G H00T 109.5 . . ?
H00S C00G H00T 109.5 . . ?
N006 C00H C00C 111.7(7) . . ?
N006 C00H H00N 109.3 . . ?
N006 C00H H00O 109.3 . . ?
C00C C00H H00N 109.3 . . ?
C00C C00H H00O 109.3 . . ?
H00N C00H H00O 107.9 . . ?
S004 C00I H00U 109.5 . . ?
S004 C00I H00V 109.5 . . ?
S004 C00I H00W 109.5 . . ?
H00U C00I H00V 109.5 . . ?
H00U C00I H00W 109.5 . . ?
H00V C00I H00W 109.5 . . ?
N00A C00J C00B 110.7(7) . . ?
N00A C00J H00P 109.5 . . ?
N00A C00J H00Q 109.5 . . ?
C00B C00J H00P 109.5 . . ?
C00B C00J H00Q 109.5 . . ?
H00P C00J H00Q 108.1 . . ?

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
Pb01 N006 C009 C00D 46.3(8) . . . . ?
Pb01 N006 C00H C00C 37.0(8) . . . . ?
Pb01 N007 C00B C00J 37.6(8) . . . . ?
Pb01 N007 C00E C00F 46.0(7) . . . . ?
Pb01 N008 C00C C00H 46.8(8) . . . . ?
Pb01 N008 C00F C00E 40.5(8) . . . . ?
Pb01 N00A C00D C009 39.1(8) . . . . ?
Pb01 N00A C00J C00B 48.7(8) . . . . ?
N006 C009 C00D N00A -59.2(9) . . . . ?
N007 C00B C00J N00A -58.8(9) . . . . ?
N007 C00E C00F N008 -59.1(9) . . . . ?
N008 C00C C00H N006 -57.9(9) . . . . ?
C009 N006 C00H C00C 161.4(7) . . . . ?
C00B N007 C00E C00F -81.3(8) . . . . ?
C00C N008 C00F C00E 164.9(7) . . . . ?
C00D N00A C00J C00B -78.2(9) . . . . ?
C00E N007 C00B C00J 164.5(7) . . . . ?
C00F N008 C00C C00H -79.0(9) . . . . ?
C00H N006 C009 C00D -80.6(9) . . . . ?
C00J N00A C00D C009 164.9(7) . . . . ?


_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 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.679
