# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mlg-c123_new_sq
_database_code_depnum_ccdc_archive 'CCDC 2356476'
loop_
_audit_author_name
_audit_author_address
'Paul Bernhardt'
;University of Queensland
Australia
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_audit_creation_date             2024-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        '[Bi(DOTS)](BPh4)'
_chemical_formula_moiety         'C20 H40 Bi N10 S2, C24 H20 B'
_chemical_formula_sum            'C44 H62 B Bi N10 S2'
_chemical_formula_weight         1014.94
_chemical_melting_point          ?
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 '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'
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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   12.45570(10)
_cell_length_b                   12.45570(10)
_cell_length_c                   36.8615(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5718.86(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8745
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.6680
_cell_measurement_theta_min      3.7050
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    6.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_recrystallization_method 'Vapour diffused from Acetone/Pentane'
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            15531
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.307
_diffrn_reflns_theta_min         3.746
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2868
_reflns_number_total             3060
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3060
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+18.0851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C3, C3A}
3. Restrained distances
 C6-N4
 1.4 with sigma of 0.01
 N4-C7
 1.4 with sigma of 0.01
 C6-C7
 2.3 with sigma of 0.04
 S1-N4
 2.7 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uiso(C3) = Uiso(C3A)
5. Others
 Fixed Sof: S1(0.5) C3(0.5) H3A(0.5) H3B(0.5) N2(0.5) C4(0.5) N3(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) N4(0.5) H4(0.5) C3A(0.5) H3AA(0.5)
 H3AB(0.5) H3AC(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C3A(H3AA,H3AB,H3AC), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.500000 0.500000 0.61972(2) 0.03661(11) Uani 1 4 d S T P A .
S1 S 0.3913(2) 0.6004(3) 0.56321(8) 0.0841(10) Uani 0.5 1 d D . P A -2
N1 N 0.4261(2) 0.3456(2) 0.66243(9) 0.0370(6) Uani 1 1 d . . . . .
C1 C 0.5043(3) 0.3240(3) 0.69196(11) 0.0440(8) Uani 1 1 d . . . . .
H1A H 0.487364 0.254015 0.703331 0.053 Uiso 1 1 calc R U . . .
H1B H 0.497458 0.380225 0.710805 0.053 Uiso 1 1 calc R U . . .
C2 C 0.3220(3) 0.3806(3) 0.67806(12) 0.0438(9) Uani 1 1 d . . . . .
H2A H 0.302786 0.332108 0.698321 0.053 Uiso 1 1 calc R U . . .
H2B H 0.265543 0.374058 0.659293 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4077(4) 0.2459(4) 0.64172(12) 0.0505(9) Uiso 0.5 1 d . . P A -2
H3A H 0.365687 0.194199 0.656330 0.061 Uiso 0.5 1 calc R U P A -2
H3B H 0.477076 0.212289 0.635151 0.061 Uiso 0.5 1 calc R U P A -2
N2 N 0.3503(7) 0.3768(9) 0.5940(2) 0.067(2) Uani 0.5 1 d . . P A -2
C4 C 0.3424(9) 0.2791(10) 0.6057(3) 0.067(3) Uani 0.5 1 d . . P A -2
N3 N 0.2966(11) 0.4026(11) 0.5637(3) 0.090(3) Uani 0.5 1 d . . P A -2
C5 C 0.2758(14) 0.1958(15) 0.5888(4) 0.113(6) Uani 0.5 1 d . . P A -2
H5A H 0.259644 0.216248 0.563722 0.170 Uiso 0.5 1 calc R U P A -2
H5B H 0.208709 0.188144 0.602431 0.170 Uiso 0.5 1 calc R U P A -2
H5C H 0.314684 0.127396 0.588971 0.170 Uiso 0.5 1 calc R U P A -2
C6 C 0.3043(9) 0.5008(15) 0.5497(2) 0.085(4) Uani 0.5 1 d D . P A -2
N4 N 0.2345(13) 0.5084(14) 0.5203(3) 0.131(6) Uani 0.5 1 d D U P A -2
H4 H 0.182555 0.460818 0.518468 0.157 Uiso 0.5 1 calc R U P A -2
C3A C 0.4077(4) 0.2459(4) 0.64172(12) 0.0505(9) Uiso 0.5 1 d . . P A -1
H3AA H 0.355888 0.200791 0.654636 0.076 Uiso 0.5 1 calc R U P A -1
H3AB H 0.475700 0.207056 0.639101 0.076 Uiso 0.5 1 calc R U P A -1
H3AC H 0.379483 0.263795 0.617648 0.076 Uiso 0.5 1 calc R U P A -1
C7 C 0.2425(14) 0.5876(12) 0.4934(6) 0.158(11) Uani 0.5 1 d D . P A -2
H7A H 0.232552 0.658495 0.504431 0.238 Uiso 0.5 1 calc R U P A -2
H7B H 0.186913 0.575717 0.475026 0.238 Uiso 0.5 1 calc R U P A -2
H7C H 0.313447 0.583848 0.482039 0.238 Uiso 0.5 1 calc R U P A -2
B2 B 0.500000 0.000000 0.750000 0.0301(14) Uani 1 4 d S T P . .
C8 C 0.3945(3) 0.0260(2) 0.72424(9) 0.0303(6) Uani 1 1 d . . . . .
C9 C 0.3757(3) -0.0304(3) 0.69207(10) 0.0351(7) Uani 1 1 d . . . . .
H9 H 0.428331 -0.080086 0.683957 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2832(3) -0.0169(3) 0.67144(11) 0.0387(7) Uani 1 1 d . . . . .
H10 H 0.273732 -0.056846 0.649716 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2044(3) 0.0552(3) 0.68268(11) 0.0385(8) Uani 1 1 d . . . . .
H11 H 0.140483 0.064016 0.668949 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2205(3) 0.1134(3) 0.71393(11) 0.0369(7) Uani 1 1 d . . . . .
H12 H 0.167605 0.163015 0.721905 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3148(3) 0.0994(3) 0.73390(10) 0.0322(7) Uani 1 1 d . . . . .
H13 H 0.325186 0.141882 0.755021 0.039 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
Bi1 S1 2.782(2) . ?
Bi1 N1 2.651(3) . ?
Bi1 N1 2.651(3) 3_665 ?
Bi1 N1 2.651(3) 4_565 ?
Bi1 N1 2.651(3) 2_655 ?
Bi1 N2 2.594(9) . ?
S1 C6 1.721(16) . ?
N1 C1 1.486(5) . ?
N1 C2 1.484(5) . ?
N1 C3 1.475(5) . ?
N1 C3A 1.475(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.522(5) 2_655 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.611(13) . ?
N2 C4 1.296(16) . ?
N2 N3 1.339(14) . ?
C4 C5 1.467(15) . ?
N3 C6 1.33(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N4 1.392(9) . ?
N4 H4 0.8800 . ?
N4 C7 1.401(10) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
B2 C8 1.653(3) . ?
B2 C8 1.653(3) 3_655 ?
B2 C8 1.653(3) 14_556 ?
B2 C8 1.653(3) 16_546 ?
C8 C9 1.398(5) . ?
C8 C13 1.396(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(5) . ?
C13 H13 0.9500 . ?

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
N1 Bi1 S1 162.60(9) 2_655 . ?
N1 Bi1 S1 106.71(12) 3_665 . ?
N1 Bi1 S1 127.01(10) . . ?
N1 Bi1 S1 86.28(9) 4_565 . ?
N1 Bi1 N1 69.35(7) 3_665 4_565 ?
N1 Bi1 N1 69.35(7) 3_665 2_655 ?
N1 Bi1 N1 107.14(13) 2_655 4_565 ?
N1 Bi1 N1 107.14(13) 3_665 . ?
N1 Bi1 N1 69.35(7) 4_565 . ?
N1 Bi1 N1 69.35(7) 2_655 . ?
N2 Bi1 S1 69.0(3) . . ?
N2 Bi1 N1 62.5(2) . . ?
N2 Bi1 N1 84.34(19) . 4_565 ?
N2 Bi1 N1 153.65(19) . 3_665 ?
C6 S1 Bi1 101.5(4) . . ?
C1 N1 Bi1 109.8(2) . . ?
C2 N1 Bi1 108.7(2) . . ?
C2 N1 C1 110.0(3) . . ?
C3 N1 Bi1 110.9(2) . . ?
C3 N1 C1 109.2(3) . . ?
C3 N1 C2 108.3(3) . . ?
C3A N1 Bi1 110.9(2) . . ?
C3A N1 C1 109.2(3) . . ?
C3A N1 C2 108.3(3) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 112.0(3) . 2_655 ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 2_655 . ?
C2 C1 H1B 109.2 2_655 . ?
N1 C2 C1 113.2(3) . 4_565 ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2A 108.9 4_565 . ?
C1 C2 H2B 108.9 4_565 . ?
H2A C2 H2B 107.8 . . ?
N1 C3 H3A 110.4 . . ?
N1 C3 H3B 110.4 . . ?
N1 C3 C4 106.8(5) . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 H3A 110.4 . . ?
C4 C3 H3B 110.4 . . ?
C4 N2 Bi1 119.2(7) . . ?
C4 N2 N3 117.7(10) . . ?
N3 N2 Bi1 121.5(9) . . ?
N2 C4 C3 118.6(8) . . ?
N2 C4 C5 124.4(12) . . ?
C5 C4 C3 117.0(12) . . ?
C6 N3 N2 120.5(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 S1 126.5(8) . . ?
N3 C6 N4 108.7(14) . . ?
N4 C6 S1 124.7(13) . . ?
C6 N4 H4 118.2 . . ?
C6 N4 C7 123.6(14) . . ?
C7 N4 H4 118.2 . . ?
N1 C3A H3AA 109.5 . . ?
N1 C3A H3AB 109.5 . . ?
N1 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 B2 C8 109.26(11) . 14_556 ?
C8 B2 C8 109.26(11) 16_546 3_655 ?
C8 B2 C8 109.9(2) . 3_655 ?
C8 B2 C8 109.26(11) . 16_546 ?
C8 B2 C8 109.9(2) 14_556 16_546 ?
C8 B2 C8 109.26(12) 14_556 3_655 ?
C9 C8 B2 121.5(3) . . ?
C13 C8 B2 123.2(3) . . ?
C13 C8 C9 115.2(3) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.8(3) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 123.0(3) . . ?
C8 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?

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
Bi1 S1 C6 N3 -0.7(12) . . . . ?
Bi1 S1 C6 N4 -176.2(12) . . . . ?
Bi1 N1 C1 C2 -42.7(3) . . . 2_655 ?
Bi1 N1 C2 C1 -45.1(4) . . . 4_565 ?
Bi1 N1 C3 C4 -47.6(6) . . . . ?
Bi1 N2 C4 C3 13.3(12) . . . . ?
Bi1 N2 C4 C5 -167.9(10) . . . . ?
Bi1 N2 N3 C6 -12.5(16) . . . . ?
S1 C6 N4 C7 14(3) . . . . ?
N1 C3 C4 N2 24.2(11) . . . . ?
N1 C3 C4 C5 -154.7(10) . . . . ?
C1 N1 C2 C1 75.1(4) . . . 4_565 ?
C1 N1 C3 C4 -168.7(5) . . . . ?
C2 N1 C1 C2 -162.2(3) . . . 2_655 ?
C2 N1 C3 C4 71.6(6) . . . . ?
C3 N1 C1 C2 79.1(4) . . . 2_655 ?
C3 N1 C2 C1 -165.6(3) . . . 4_565 ?
N2 N3 C6 S1 8.5(19) . . . . ?
N2 N3 C6 N4 -175.4(13) . . . . ?
C4 N2 N3 C6 -177.9(11) . . . . ?
N3 N2 C4 C3 179.1(9) . . . . ?
N3 N2 C4 C5 -2.1(18) . . . . ?
N3 C6 N4 C7 -161.7(18) . . . . ?
C3A N1 C1 C2 79.1(4) . . . 2_655 ?
C3A N1 C2 C1 -165.6(3) . . . 4_565 ?
B2 C8 C9 C10 174.4(3) . . . . ?
B2 C8 C13 C12 -173.4(3) . . . . ?
C8 B2 C8 C9 -81.6(2) 16_546 . . . ?
C8 B2 C8 C9 38.2(2) 3_655 . . . ?
C8 B2 C8 C9 158.1(3) 14_556 . . . ?
C8 B2 C8 C13 94.0(4) 16_546 . . . ?
C8 B2 C8 C13 -26.3(3) 14_556 . . . ?
C8 B2 C8 C13 -146.1(3) 3_655 . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C8 C13 C12 2.5(5) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C8 -1.7(5) . . . . ?
C13 C8 C9 C10 -1.6(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 -0.092 0.495 0.000 733 238 ' '
2 0.000 0.000 0.271 12 0 ' '
3 -0.015 -0.005 0.500 733 238 ' '
4 0.000 0.000 0.728 12 0 ' '
5 0.500 0.500 0.228 12 0 ' '
6 0.500 0.500 0.772 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2300MLG-C207
_database_code_depnum_ccdc_archive 'CCDC 2356477'
loop_
_audit_author_name
_audit_author_address
'Paul Bernhardt'
;University of Queensland
Australia
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;

_audit_creation_date             2024-03-08T13:22:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C74 H96 B2 N10 O3 Pb S5'
_chemical_formula_weight         1562.71

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   9.9835(5)
_cell_length_b                   13.6709(8)
_cell_length_c                   28.3527(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.292(4)
_cell_angle_gamma                90
_cell_volume                     3863.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    3179
_cell_measurement_theta_min      4.47
_cell_measurement_theta_max      55.37
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.018
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.096
-1 0 2 0.089
0 5 -1 0.011
0 -5 1 0.007
-5 -1 -5 0.058
5 1 4 0.073


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

_exptl_absorpt_coefficient_mu    5.906
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
        Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_T_max  0.903

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

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.02
_diffrn_orient_matrix_ub_11      -0.012446
_diffrn_orient_matrix_ub_12      0.109756
_diffrn_orient_matrix_ub_13      -0.01173
_diffrn_orient_matrix_ub_21      0.027804
_diffrn_orient_matrix_ub_22      -0.021674
_diffrn_orient_matrix_ub_23      -0.051853
_diffrn_orient_matrix_ub_31      -0.151572
_diffrn_orient_matrix_ub_32      -0.012958
_diffrn_orient_matrix_ub_33      -0.011725
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Agilent Technologies Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.131
_diffrn_reflns_av_unetI/netI     0.122
_diffrn_reflns_number            21185
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         61.761
_diffrn_reflns_theta_full        61.761
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             6004
_reflns_number_gt                4286
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+14.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6004
_refine_ls_number_parameters     430
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.1961
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.521
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.135

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


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

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.506 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C -0.4396(11) 0.3371(10) 0.6771(4) 0.061(3) Uani 1 1 d . . . . .
H1A H -0.456013 0.394335 0.65616 0.074 Uiso 1 1 calc R U . . .
H1B H -0.507456 0.286843 0.667732 0.074 Uiso 1 1 calc R U . . .
C2 C -0.3014(11) 0.2963(8) 0.6687(4) 0.054(3) Uani 1 1 d . . . . .
H2A H -0.284593 0.238469 0.689244 0.065 Uiso 1 1 calc R U . . .
H2B H -0.299477 0.274422 0.635496 0.065 Uiso 1 1 calc R U . . .
C3 C -0.1776(11) 0.4319(8) 0.6367(3) 0.052(3) Uani 1 1 d . . . . .
H3A H -0.268633 0.447624 0.623109 0.063 Uiso 1 1 calc R U . . .
H3B H -0.13184 0.393368 0.61281 0.063 Uiso 1 1 calc R U . . .
C4 C -0.1026(9) 0.5257(8) 0.6447(3) 0.047(2) Uani 1 1 d . . . . .
C5 C -0.0629(12) 0.5792(9) 0.6016(4) 0.058(3) Uani 1 1 d . . . . .
H5A H -0.085098 0.53934 0.573472 0.087 Uiso 1 1 calc R U . . .
H5B H -0.111376 0.641468 0.598935 0.087 Uiso 1 1 calc R U . . .
H5C H 0.033916 0.59185 0.604065 0.087 Uiso 1 1 calc R U . . .
C6 C -0.0067(11) 0.6867(9) 0.7378(4) 0.058(3) Uani 1 1 d . . . . .
C7 C 0.1002(14) 0.8257(11) 0.7808(5) 0.084(4) Uani 1 1 d . . . . .
H7A H 0.151549 0.883943 0.772833 0.126 Uiso 1 1 calc R U . . .
H7B H 0.018437 0.845739 0.795771 0.126 Uiso 1 1 calc R U . . .
H7C H 0.154865 0.784643 0.802767 0.126 Uiso 1 1 calc R U . . .
C8 C -0.4543(11) 0.2836(9) 0.7593(4) 0.059(3) Uani 1 1 d . . . . .
H8A H -0.377739 0.240932 0.752377 0.071 Uiso 1 1 calc R U . . .
H8B H -0.537578 0.244617 0.754516 0.071 Uiso 1 1 calc R U . . .
C9 C -0.5899(11) 0.4159(11) 0.7262(4) 0.074(4) Uani 1 1 d . . . . .
H9A H -0.606533 0.436955 0.758351 0.111 Uiso 1 1 calc R U . . .
H9B H -0.589963 0.47311 0.705319 0.111 Uiso 1 1 calc R U . . .
H9C H -0.660507 0.370444 0.714864 0.111 Uiso 1 1 calc R U . . .
C10 C -0.0612(10) 0.3177(9) 0.6889(4) 0.056(3) Uani 1 1 d . . . . .
C14 C 0.3086(10) 0.3605(7) 0.5649(4) 0.047(2) Uani 1 1 d . . . . .
C15 C 0.4301(11) 0.3930(10) 0.5484(4) 0.062(3) Uani 1 1 d . . . . .
H15 H 0.475252 0.351934 0.527463 0.074 Uiso 1 1 calc R U . . .
C16 C 0.4882(13) 0.4822(11) 0.5611(5) 0.075(4) Uani 1 1 d . . . . .
H16 H 0.570959 0.501212 0.548853 0.09 Uiso 1 1 calc R U . . .
C17 C 0.4249(16) 0.5428(10) 0.5915(5) 0.081(4) Uani 1 1 d . . . . .
H17 H 0.462764 0.604437 0.600079 0.097 Uiso 1 1 calc R U . . .
C18 C 0.3071(14) 0.5136(10) 0.6093(5) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.263589 0.554199 0.630882 0.087 Uiso 1 1 calc R U . . .
C19 C 0.2513(10) 0.4241(8) 0.5957(4) 0.053(3) Uani 1 1 d . . . . .
H19 H 0.16886 0.405618 0.608302 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2957(11) 0.1867(7) 0.5978(4) 0.053(3) Uani 1 1 d . . . . .
C21 C 0.4254(12) 0.1434(9) 0.6003(4) 0.063(3) Uani 1 1 d . . . . .
H21 H 0.478536 0.147572 0.573581 0.075 Uiso 1 1 calc R U . . .
C22 C 0.4767(17) 0.0955(10) 0.6403(5) 0.083(4) Uani 1 1 d . . . . .
H22 H 0.565266 0.06993 0.640924 0.1 Uiso 1 1 calc R U . . .
C23 C 0.403(2) 0.0841(9) 0.6790(6) 0.094(5) Uani 1 1 d . . . . .
H23 H 0.437677 0.049258 0.70601 0.113 Uiso 1 1 calc R U . . .
C24 C 0.2774(19) 0.1244(12) 0.6778(5) 0.096(5) Uani 1 1 d . . . . .
H24 H 0.225085 0.118016 0.704605 0.115 Uiso 1 1 calc R U . . .
C25 C 0.2243(14) 0.1748(9) 0.6381(4) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.136665 0.201706 0.638658 0.087 Uiso 1 1 calc R U . . .
C26 C 0.0785(10) 0.2594(8) 0.5457(4) 0.052(3) Uani 1 1 d . . . . .
C27 C 0.0141(10) 0.3418(9) 0.5248(4) 0.057(3) Uani 1 1 d . . . . .
H27 H 0.067939 0.396519 0.517689 0.069 Uiso 1 1 calc R U . . .
C28 C -0.1238(12) 0.3478(12) 0.5141(4) 0.075(4) Uani 1 1 d . . . . .
H28 H -0.161788 0.404407 0.499148 0.09 Uiso 1 1 calc R U . . .
C29 C -0.2021(14) 0.2718(17) 0.5252(6) 0.098(6) Uani 1 1 d . . . . .
H29 H -0.296315 0.274948 0.518377 0.118 Uiso 1 1 calc R U . . .
C30 C -0.1460(16) 0.1894(16) 0.5465(6) 0.102(6) Uani 1 1 d . . . . .
H30 H -0.20197 0.136634 0.554819 0.123 Uiso 1 1 calc R U . . .
C31 C -0.0072(13) 0.1832(9) 0.5560(5) 0.074(4) Uani 1 1 d . . . . .
H31 H 0.029636 0.125191 0.569864 0.089 Uiso 1 1 calc R U . . .
C32 C 0.2917(10) 0.2085(8) 0.5020(4) 0.048(2) Uani 1 1 d . . . . .
C33 C 0.3174(11) 0.1101(9) 0.4949(4) 0.060(3) Uani 1 1 d . . . . .
H33 H 0.310349 0.06615 0.520603 0.072 Uiso 1 1 calc R U . . .
C34 C 0.3532(12) 0.0730(10) 0.4517(5) 0.072(4) Uani 1 1 d . . . . .
H34 H 0.373416 0.005475 0.448518 0.086 Uiso 1 1 calc R U . . .
C35 C 0.3589(12) 0.1341(12) 0.4139(5) 0.075(4) Uani 1 1 d . . . . .
H35 H 0.381494 0.108817 0.384222 0.089 Uiso 1 1 calc R U . . .
C36 C 0.3323(12) 0.2316(11) 0.4185(4) 0.069(3) Uani 1 1 d . . . . .
H36 H 0.335782 0.274402 0.39224 0.083 Uiso 1 1 calc R U . . .
C37 C 0.3002(10) 0.2670(9) 0.4625(4) 0.058(3) Uani 1 1 d . . . . .
H37 H 0.283111 0.335056 0.4656 0.07 Uiso 1 1 calc R U . . .
N1 N -0.1911(8) 0.3700(6) 0.6787(3) 0.045(2) Uani 1 1 d . . . . .
N2 N -0.0872(9) 0.5577(7) 0.6876(3) 0.055(2) Uani 1 1 d . . . . .
N3 N -0.0213(9) 0.6469(7) 0.6936(3) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.010634 0.677203 0.669272 0.07 Uiso 1 1 calc R U . . .
N4 N 0.0646(10) 0.7709(8) 0.7382(4) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.090602 0.79358 0.711189 0.081 Uiso 1 1 calc R U . . .
N5 N -0.4597(8) 0.3671(7) 0.7261(3) 0.053(2) Uani 1 1 d . . . . .
S1 S -0.0672(5) 0.6467(3) 0.78712(11) 0.0939(12) Uani 1 1 d . . . . .
Pb1 Pb -0.25 0.48282(5) 0.75 0.0502(2) Uani 1 2 d S T P . .
B1 B 0.2434(11) 0.2524(9) 0.5527(4) 0.045(3) Uani 1 1 d . . . . .
S2 S 0.1274(4) 0.8025(3) 0.58877(14) 0.0670(16) Uani 0.752(10) 1 d D . P A 1
O1 O 0.1011(9) 0.7910(7) 0.6411(3) 0.086(3) Uani 0.752(10) 1 d D . P A 1
C11 C 0.2858(15) 0.8637(17) 0.5888(6) 0.128(8) Uani 0.752(10) 1 d D . P A 1
H11A H 0.310099 0.873851 0.556129 0.191 Uiso 0.752(10) 1 calc R U P A 1
H11B H 0.279423 0.927081 0.604609 0.191 Uiso 0.752(10) 1 calc R U P A 1
H11C H 0.35458 0.823643 0.60556 0.191 Uiso 0.752(10) 1 calc R U P A 1
C12 C 0.0240(18) 0.8946(17) 0.5682(6) 0.135(8) Uani 0.752(10) 1 d D . P A 1
H12A H 0.036605 0.905315 0.534589 0.202 Uiso 0.752(10) 1 calc R U P A 1
H12B H -0.069491 0.876514 0.572468 0.202 Uiso 0.752(10) 1 calc R U P A 1
H12C H 0.045735 0.954759 0.585834 0.202 Uiso 0.752(10) 1 calc R U P A 1
S2' S 0.1153(16) 0.8920(13) 0.6140(6) 0.090(6) Uiso 0.248(10) 1 d . . P A 2
O1' O 0.1011(9) 0.7910(7) 0.6411(3) 0.086(3) Uani 0.248(10) 1 d . . P A 2
C11' C 0.2858(15) 0.8637(17) 0.5888(6) 0.128(8) Uani 0.248(10) 1 d . . P A 2
H11D H 0.355022 0.859843 0.614639 0.191 Uiso 0.248(10) 1 calc R U P A 2
H11E H 0.280522 0.801048 0.571946 0.191 Uiso 0.248(10) 1 calc R U P A 2
H11F H 0.308668 0.915696 0.56685 0.191 Uiso 0.248(10) 1 calc R U P A 2
C12' C 0.0240(18) 0.8946(17) 0.5682(6) 0.135(8) Uani 0.248(10) 1 d . . P A 2
H12D H 0.034704 0.957492 0.55229 0.202 Uiso 0.248(10) 1 calc R U P A 2
H12E H 0.049173 0.841424 0.547296 0.202 Uiso 0.248(10) 1 calc R U P A 2
H12F H -0.069698 0.886484 0.575999 0.202 Uiso 0.248(10) 1 calc R U P A 2
S3 S -0.2786(11) 0.9878(8) 0.7255(4) 0.130(3) Uiso 0.5 1 d D . P . .
O3 O -0.25 1.0860(10) 0.75 0.121(5) Uiso 1 2 d DS . P . .
C38 C -0.259(4) 0.897(2) 0.7707(9) 0.124(13) Uiso 0.5 1 d D . P . .
H38A H -0.27583 0.831405 0.757161 0.186 Uiso 0.5 1 d R U P . .
H38B H -0.16711 0.899415 0.784851 0.186 Uiso 0.5 1 d R U P . .
H38C H -0.32257 0.909366 0.794981 0.186 Uiso 0.5 1 d R U P . .
C39 C -0.138(3) 0.969(3) 0.6952(15) 0.20(2) Uiso 0.5 1 d D . P . .
H39A H -0.150608 0.90661 0.678657 0.304 Uiso 0.5 1 d R U P . .
H39B H -0.125978 1.021361 0.672087 0.304 Uiso 0.5 1 d R U P . .
H39C H -0.057898 0.96537 0.716877 0.304 Uiso 0.5 1 d R U P . .



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

_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
C1 N5 1.474(13) . ?
C1 C2 1.519(15) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 N1 1.507(13) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N1 1.474(13) . ?
C3 C4 1.495(15) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 N2 1.294(12) . ?
C4 C5 1.498(14) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 N4 1.353(15) . ?
C6 N3 1.367(13) . ?
C6 S1 1.647(12) . ?
C7 N4 1.449(16) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N5 1.478(15) . ?
C8 C10 1.542(15) 2_456 ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 N5 1.461(14) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 N1 1.495(14) . ?
C14 C19 1.379(15) . ?
C14 C15 1.397(15) . ?
C14 B1 1.644(16) . ?
C15 C16 1.389(18) . ?
C15 H15 0.95 . ?
C16 C17 1.38(2) . ?
C16 H16 0.95 . ?
C17 C18 1.37(2) . ?
C17 H17 0.95 . ?
C18 C19 1.390(17) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 C25 1.392(16) . ?
C20 C21 1.421(16) . ?
C20 B1 1.624(16) . ?
C21 C22 1.384(17) . ?
C21 H21 0.95 . ?
C22 C23 1.37(2) . ?
C22 H22 0.95 . ?
C23 C24 1.37(2) . ?
C23 H23 0.95 . ?
C24 C25 1.399(19) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C31 1.390(16) . ?
C26 C27 1.409(16) . ?
C26 B1 1.649(15) . ?
C27 C28 1.396(16) . ?
C27 H27 0.95 . ?
C28 C29 1.35(2) . ?
C28 H28 0.95 . ?
C29 C30 1.38(3) . ?
C29 H29 0.95 . ?
C30 C31 1.40(2) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C37 1.381(15) . ?
C32 C33 1.387(16) . ?
C32 B1 1.655(15) . ?
C33 C34 1.391(16) . ?
C33 H33 0.95 . ?
C34 C35 1.361(19) . ?
C34 H34 0.95 . ?
C35 C36 1.367(19) . ?
C35 H35 0.95 . ?
C36 C37 1.393(16) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
N1 Pb1 2.636(7) . ?
N2 N3 1.391(12) . ?
N2 Pb1 2.674(8) . ?
N3 H3 0.88 . ?
N4 H4 0.88 . ?
N5 Pb1 2.679(8) . ?
S1 Pb1 3.040(4) . ?
S2 O1 1.528(8) . ?
S2 C12 1.710(17) . ?
S2 C11 1.789(14) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
S2' C12' 1.54(2) . ?
S2' O1' 1.59(2) . ?
S2' C11' 1.92(2) . ?
C11' H11D 0.98 . ?
C11' H11E 0.98 . ?
C11' H11F 0.98 . ?
C12' H12D 0.98 . ?
C12' H12E 0.98 . ?
C12' H12F 0.98 . ?
S3 C38 1.31(3) 2_456 ?
S3 S3 1.47(2) 2_456 ?
S3 O3 1.529(9) . ?
S3 C39 1.710(18) . ?
S3 C38 1.790(15) . ?
S3 H38C 1.61(3) 2_456 ?
C38 C38 1.20(5) 2_456 ?
C38 C39 1.76(5) 2_456 ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.9802 . ?
C39 H39B 0.9802 . ?
C39 H39C 0.9799 . ?

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
N5 C1 C2 115.0(9) . . ?
N5 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
N5 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 C1 112.7(9) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 116.0(8) . . ?
N1 C3 H3A 108.3 . . ?
C4 C3 H3A 108.3 . . ?
N1 C3 H3B 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
N2 C4 C3 117.7(9) . . ?
N2 C4 C5 125.4(10) . . ?
C3 C4 C5 116.7(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 N3 112.0(10) . . ?
N4 C6 S1 119.6(9) . . ?
N3 C6 S1 128.4(9) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 C10 111.8(10) . 2_456 ?
N5 C8 H8A 109.3 . . ?
C10 C8 H8A 109.3 2_456 . ?
N5 C8 H8B 109.3 . . ?
C10 C8 H8B 109.3 2_456 . ?
H8A C8 H8B 107.9 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C8 111.5(8) . 2_456 ?
C19 C14 C15 114.3(10) . . ?
C19 C14 B1 121.7(9) . . ?
C15 C14 B1 123.8(10) . . ?
C16 C15 C14 123.4(12) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C17 C16 C15 119.3(12) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 119.5(12) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.7(13) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 123.8(11) . . ?
C14 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C25 C20 C21 114.8(11) . . ?
C25 C20 B1 123.7(10) . . ?
C21 C20 B1 121.3(10) . . ?
C22 C21 C20 122.1(13) . . ?
C22 C21 H21 119 . . ?
C20 C21 H21 119 . . ?
C23 C22 C21 121.5(14) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 118.1(13) . . ?
C22 C23 H23 121 . . ?
C24 C23 H23 121 . . ?
C23 C24 C25 121.5(15) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C20 C25 C24 122.1(13) . . ?
C20 C25 H25 119 . . ?
C24 C25 H25 119 . . ?
C31 C26 C27 114.6(10) . . ?
C31 C26 B1 123.6(11) . . ?
C27 C26 B1 121.7(10) . . ?
C28 C27 C26 124.0(12) . . ?
C28 C27 H27 118 . . ?
C26 C27 H27 118 . . ?
C29 C28 C27 118.7(15) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.3(14) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.3(15) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 122.0(14) . . ?
C26 C31 H31 119 . . ?
C30 C31 H31 119 . . ?
C37 C32 C33 115.1(10) . . ?
C37 C32 B1 121.8(10) . . ?
C33 C32 B1 122.9(10) . . ?
C32 C33 C34 122.7(12) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 119.5(13) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.4(12) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 118.7(13) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C32 C37 C36 123.4(12) . . ?
C32 C37 H37 118.3 . . ?
C36 C37 H37 118.3 . . ?
C3 N1 C10 108.2(8) . . ?
C3 N1 C2 109.4(8) . . ?
C10 N1 C2 109.4(8) . . ?
C3 N1 Pb1 108.6(6) . . ?
C10 N1 Pb1 111.2(6) . . ?
C2 N1 Pb1 110.0(5) . . ?
C4 N2 N3 116.2(8) . . ?
C4 N2 Pb1 116.6(7) . . ?
N3 N2 Pb1 123.8(6) . . ?
C6 N3 N2 119.1(9) . . ?
C6 N3 H3 120.5 . . ?
N2 N3 H3 120.5 . . ?
C6 N4 C7 123.4(11) . . ?
C6 N4 H4 118.3 . . ?
C7 N4 H4 118.3 . . ?
C9 N5 C1 107.3(8) . . ?
C9 N5 C8 110.6(9) . . ?
C1 N5 C8 112.5(9) . . ?
C9 N5 Pb1 114.4(8) . . ?
C1 N5 Pb1 104.8(6) . . ?
C8 N5 Pb1 107.2(6) . . ?
C6 S1 Pb1 101.1(4) . . ?
N1 Pb1 N1 108.4(4) 2_456 . ?
N1 Pb1 N2 63.0(3) 2_456 2_456 ?
N1 Pb1 N2 154.5(3) . 2_456 ?
N1 Pb1 N2 154.5(3) 2_456 . ?
N1 Pb1 N2 63.0(3) . . ?
N2 Pb1 N2 135.0(4) 2_456 . ?
N1 Pb1 N5 70.5(2) 2_456 2_456 ?
N1 Pb1 N5 69.1(3) . 2_456 ?
N2 Pb1 N5 123.7(3) 2_456 2_456 ?
N2 Pb1 N5 84.1(3) . 2_456 ?
N1 Pb1 N5 69.1(3) 2_456 . ?
N1 Pb1 N5 70.5(2) . . ?
N2 Pb1 N5 84.1(3) 2_456 . ?
N2 Pb1 N5 123.7(3) . . ?
N5 Pb1 N5 107.7(4) 2_456 . ?
N1 Pb1 S1 108.8(2) 2_456 . ?
N1 Pb1 S1 122.76(19) . . ?
N2 Pb1 S1 82.2(2) 2_456 . ?
N2 Pb1 S1 64.6(2) . . ?
N5 Pb1 S1 84.4(2) 2_456 . ?
N5 Pb1 S1 165.4(2) . . ?
N1 Pb1 S1 122.76(18) 2_456 2_456 ?
N1 Pb1 S1 108.77(19) . 2_456 ?
N2 Pb1 S1 64.6(2) 2_456 2_456 ?
N2 Pb1 S1 82.2(2) . 2_456 ?
N5 Pb1 S1 165.4(2) 2_456 2_456 ?
N5 Pb1 S1 84.4(2) . 2_456 ?
S1 Pb1 S1 85.01(18) . 2_456 ?
C20 B1 C14 103.0(8) . . ?
C20 B1 C26 113.6(9) . . ?
C14 B1 C26 110.7(8) . . ?
C20 B1 C32 112.7(9) . . ?
C14 B1 C32 112.2(8) . . ?
C26 B1 C32 104.8(8) . . ?
O1 S2 C12 105.8(8) . . ?
O1 S2 C11 104.4(6) . . ?
C12 S2 C11 99.9(10) . . ?
S2 C11 H11A 109.5 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S2 C12 H12A 109.5 . . ?
S2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12' S2' O1' 111.2(14) . . ?
C12' S2' C11' 100.6(12) . . ?
O1' S2' C11' 96.3(11) . . ?
S2' C11' H11D 109.5 . . ?
S2' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
S2' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
S2' C12' H12D 109.5 . . ?
S2' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
S2' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C38 S3 S3 80.1(13) 2_456 2_456 ?
C38 S3 O3 139.1(17) 2_456 . ?
S3 S3 O3 61.3(5) 2_456 . ?
C38 S3 C39 70(2) 2_456 . ?
S3 S3 C39 100.8(19) 2_456 . ?
O3 S3 C39 102.8(17) . . ?
C38 S3 C38 42(2) 2_456 . ?
S3 S3 C38 45.9(11) 2_456 . ?
O3 S3 C38 106.1(12) . . ?
C39 S3 C38 101.3(17) . . ?
C38 S3 H38C 37.6(8) 2_456 2_456 ?
S3 S3 H38C 97.1(14) 2_456 2_456 ?
O3 S3 H38C 130.2(14) . 2_456 ?
C39 S3 H38C 33(2) . 2_456 ?
C38 S3 H38C 75(2) . 2_456 ?
S3 O3 S3 57.4(9) . 2_456 ?
C38 C38 S3 91.3(18) 2_456 2_456 ?
C38 C38 C39 132(3) 2_456 2_456 ?
S3 C38 C39 65.8(19) 2_456 2_456 ?
C38 C38 S3 46.8(13) 2_456 . ?
S3 C38 S3 53.9(11) 2_456 . ?
C39 C38 S3 87.5(18) 2_456 . ?
C38 C38 H38A 69.4 2_456 . ?
S3 C38 H38A 160.5 2_456 . ?
C39 C38 H38A 129.3 2_456 . ?
S3 C38 H38A 110.2 . . ?
C38 C38 H38B 102.4 2_456 . ?
S3 C38 H38B 70.8 2_456 . ?
C39 C38 H38B 108.4 2_456 . ?
S3 C38 H38B 109.1 . . ?
H38A C38 H38B 109.5 . . ?
C38 C38 H38C 145.9 2_456 . ?
S3 C38 H38C 88 2_456 . ?
C39 C38 H38C 24.3 2_456 . ?
S3 C38 H38C 109.2 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
S3 C39 C38 44.2(12) . 2_456 ?
S3 C39 H39A 106.4 . . ?
C38 C39 H39A 72.9 2_456 . ?
S3 C39 H39B 111.2 . . ?
C38 C39 H39B 150.9 2_456 . ?
H39A C39 H39B 109.4 . . ?
S3 C39 H39C 110.8 . . ?
C38 C39 H39C 96.1 2_456 . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S3 C39 H38C 67(2) . 2_456 ?
C38 C39 H38C 24.9(14) 2_456 2_456 ?
H39A C39 H38C 49.4 . 2_456 ?
H39B C39 H38C 152.1 . 2_456 ?
H39C C39 H38C 96.2 . 2_456 ?

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
N5 C1 C2 N1 -62.3(13) . . . . ?
N1 C3 C4 N2 -17.9(14) . . . . ?
N1 C3 C4 C5 167.6(9) . . . . ?
C19 C14 C15 C16 -1.0(16) . . . . ?
B1 C14 C15 C16 -176.2(10) . . . . ?
C14 C15 C16 C17 0.2(18) . . . . ?
C15 C16 C17 C18 1.0(19) . . . . ?
C16 C17 C18 C19 -1.4(19) . . . . ?
C15 C14 C19 C18 0.6(15) . . . . ?
B1 C14 C19 C18 175.9(10) . . . . ?
C17 C18 C19 C14 0.6(18) . . . . ?
C25 C20 C21 C22 -1.5(17) . . . . ?
B1 C20 C21 C22 173.4(11) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C21 C20 C25 C24 0.3(18) . . . . ?
B1 C20 C25 C24 -174.5(12) . . . . ?
C23 C24 C25 C20 0(2) . . . . ?
C31 C26 C27 C28 -1.3(16) . . . . ?
B1 C26 C27 C28 173.8(10) . . . . ?
C26 C27 C28 C29 1.9(18) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C27 C26 C31 C30 -0.5(18) . . . . ?
B1 C26 C31 C30 -175.5(12) . . . . ?
C29 C30 C31 C26 2(2) . . . . ?
C37 C32 C33 C34 1.9(16) . . . . ?
B1 C32 C33 C34 177.5(10) . . . . ?
C32 C33 C34 C35 -2.5(18) . . . . ?
C33 C34 C35 C36 1.3(19) . . . . ?
C34 C35 C36 C37 0.3(18) . . . . ?
C33 C32 C37 C36 -0.2(16) . . . . ?
B1 C32 C37 C36 -175.9(10) . . . . ?
C35 C36 C37 C32 -0.9(17) . . . . ?
C4 C3 N1 C10 -78.0(11) . . . . ?
C4 C3 N1 C2 162.8(9) . . . . ?
C4 C3 N1 Pb1 42.7(10) . . . . ?
C8 C10 N1 C3 158.3(9) 2_456 . . . ?
C8 C10 N1 C2 -82.6(10) 2_456 . . . ?
C8 C10 N1 Pb1 39.2(10) 2_456 . . . ?
C1 C2 N1 C3 -84.3(10) . . . . ?
C1 C2 N1 C10 157.4(9) . . . . ?
C1 C2 N1 Pb1 34.9(10) . . . . ?
C3 C4 N2 N3 -177.8(9) . . . . ?
C5 C4 N2 N3 -3.8(15) . . . . ?
C3 C4 N2 Pb1 -17.6(12) . . . . ?
C5 C4 N2 Pb1 156.3(8) . . . . ?
N4 C6 N3 N2 177.2(10) . . . . ?
S1 C6 N3 N2 -4.7(16) . . . . ?
C4 N2 N3 C6 177.3(10) . . . . ?
Pb1 N2 N3 C6 18.8(13) . . . . ?
N3 C6 N4 C7 -177.0(11) . . . . ?
S1 C6 N4 C7 4.8(16) . . . . ?
C2 C1 N5 C9 172.6(10) . . . . ?
C2 C1 N5 C8 -65.6(12) . . . . ?
C2 C1 N5 Pb1 50.6(11) . . . . ?
C10 C8 N5 C9 -74.7(11) 2_456 . . . ?
C10 C8 N5 C1 165.3(8) 2_456 . . . ?
C10 C8 N5 Pb1 50.6(9) 2_456 . . . ?
N4 C6 S1 Pb1 169.8(9) . . . . ?
N3 C6 S1 Pb1 -8.1(12) . . . . ?
C25 C20 B1 C14 91.6(12) . . . . ?
C21 C20 B1 C14 -82.9(11) . . . . ?
C25 C20 B1 C26 -28.3(15) . . . . ?
C21 C20 B1 C26 157.3(10) . . . . ?
C25 C20 B1 C32 -147.3(11) . . . . ?
C21 C20 B1 C32 38.2(14) . . . . ?
C19 C14 B1 C20 -80.1(11) . . . . ?
C15 C14 B1 C20 94.8(11) . . . . ?
C19 C14 B1 C26 41.7(13) . . . . ?
C15 C14 B1 C26 -143.4(10) . . . . ?
C19 C14 B1 C32 158.3(9) . . . . ?
C15 C14 B1 C32 -26.7(14) . . . . ?
C31 C26 B1 C20 -34.7(15) . . . . ?
C27 C26 B1 C20 150.7(10) . . . . ?
C31 C26 B1 C14 -150.1(11) . . . . ?
C27 C26 B1 C14 35.3(13) . . . . ?
C31 C26 B1 C32 88.8(12) . . . . ?
C27 C26 B1 C32 -85.8(12) . . . . ?
C37 C32 B1 C20 -157.1(10) . . . . ?
C33 C32 B1 C20 27.5(14) . . . . ?
C37 C32 B1 C14 -41.3(13) . . . . ?
C33 C32 B1 C14 143.3(10) . . . . ?
C37 C32 B1 C26 78.8(12) . . . . ?
C33 C32 B1 C26 -96.5(11) . . . . ?
C38 S3 O3 S3 -21(2) 2_456 . . 2_456 ?
C39 S3 O3 S3 -95.5(18) . . . 2_456 ?
C38 S3 O3 S3 10.4(13) . . . 2_456 ?
S3 S3 C38 C38 -136(5) 2_456 . . 2_456 ?
O3 S3 C38 C38 -149(3) . . . 2_456 ?
C39 S3 C38 C38 -42(4) . . . 2_456 ?
C38 S3 C38 S3 136(5) 2_456 . . 2_456 ?
O3 S3 C38 S3 -12.8(15) . . . 2_456 ?
C39 S3 C38 S3 94(2) . . . 2_456 ?
C38 S3 C38 C39 -162(5) 2_456 . . 2_456 ?
S3 S3 C38 C39 62(2) 2_456 . . 2_456 ?
O3 S3 C38 C39 48.9(19) . . . 2_456 ?
C39 S3 C38 C39 155.9(19) . . . 2_456 ?
S3 S3 C39 C38 75.2(17) 2_456 . . 2_456 ?
O3 S3 C39 C38 137.9(18) . . . 2_456 ?
C38 S3 C39 C38 28(3) . . . 2_456 ?


# start Validation Reply Form
_vrf_THETM01_2300MLG-C207        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: theta limit of dual source diffractometer
;
_vrf_PLAT971_2300MLG-C207        
;
PROBLEM: Check Calcd Resid. Dens.  1.05Ang From Pb1             2.52 eA-3  
RESPONSE: analytical absorption correction did not capture all
electron density near the Pb atom
;
# end Validation Reply Form

# END of CIF
_chemical_name_systematic        '[Pb(H2DOTS)](BPh4)2.DMSO'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_special_details          SQUEEZE
