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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2210360'
loop_
_audit_author_name
_audit_author_address
'Prof. Raymond John Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 Bi N6 S3'
_chemical_formula_sum            'C18 H21 Bi N6 S3'
_chemical_formula_weight         626.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0050 '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 -0.5768 4.4293 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0444 0.0409 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

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

_cell_length_a                   10.9192(3)
_cell_length_b                   10.9751(3)
_cell_length_c                   18.2572(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2187.93(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9569
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      22.83

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    2.068
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.41328
_diffrn_radiation_type           synchrotron
_diffrn_source                   
;
Argonne National Laboratory Advanced Photon Source
;
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70021
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         22.831
_diffrn_reflns_theta_full        14.357
_diffrn_measured_fraction_theta_max 0.758
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.758
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             11465
_reflns_number_gt                11305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_max     0.754
_reflns_Friedel_fraction_full    0.960

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0043P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(6)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         11465
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.0352
_refine_ls_wR_factor_gt          0.0352
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi 0.39615(2) 0.68771(2) 0.25550(2) 0.01097(2) Uani 1 1 d . . . . .
S1A S 0.27679(4) 0.74276(5) 0.37312(3) 0.01569(8) Uani 1 1 d . . . . .
N1A N 0.38403(15) 0.69976(16) 0.50056(9) 0.0171(3) Uani 1 1 d . . . . .
N2A N 0.50148(13) 0.66177(17) 0.39159(10) 0.0157(3) Uani 1 1 d . . . . .
C1A C 0.40013(15) 0.69784(17) 0.42798(9) 0.0148(3) Uani 1 1 d . . . . .
C2A C 0.47754(19) 0.65544(19) 0.54076(11) 0.0180(3) Uani 1 1 d . . . . .
C3A C 0.58514(19) 0.6150(2) 0.50804(11) 0.0197(3) Uani 1 1 d . . . . .
H3AA H 0.650274 0.583905 0.537023 0.024 Uiso 1 1 calc R U . . .
C4A C 0.59589(17) 0.62093(18) 0.43221(10) 0.0168(3) Uani 1 1 d . . . . .
C5A C 0.4570(2) 0.6501(2) 0.62194(12) 0.0249(4) Uani 1 1 d . . . . .
H5AA H 0.392973 0.590296 0.632848 0.037 Uiso 1 1 calc R U . . .
H5AB H 0.431535 0.730518 0.639645 0.037 Uiso 1 1 calc R U . . .
H5AC H 0.533234 0.626118 0.646363 0.037 Uiso 1 1 calc R U . . .
C6A C 0.70886(18) 0.5818(2) 0.39232(13) 0.0235(4) Uani 1 1 d . . . . .
H6AA H 0.732435 0.645011 0.357096 0.035 Uiso 1 1 calc R U . . .
H6AB H 0.692677 0.505487 0.366223 0.035 Uiso 1 1 calc R U . . .
H6AC H 0.775498 0.569411 0.427486 0.035 Uiso 1 1 calc R U . . .
S1B S 0.19769(4) 0.78368(4) 0.19997(3) 0.01501(8) Uani 1 1 d . . . . .
N1B N 0.11498(14) 0.72148(16) 0.06984(9) 0.0167(3) Uani 1 1 d . . . . .
N2B N 0.30191(15) 0.62614(16) 0.10852(9) 0.0160(3) Uani 1 1 d . . . . .
C1B C 0.20619(15) 0.70220(17) 0.11744(9) 0.0140(3) Uani 1 1 d . . . . .
C2B C 0.30733(18) 0.5652(2) 0.04522(11) 0.0192(3) Uani 1 1 d . . . . .
C3B C 0.21766(19) 0.5801(2) -0.00848(11) 0.0197(4) Uani 1 1 d . . . . .
H3BA H 0.222325 0.537539 -0.053691 0.024 Uiso 1 1 calc R U . . .
C4B C 0.12119(17) 0.65929(19) 0.00622(10) 0.0182(3) Uani 1 1 d . . . . .
C5B C 0.4139(2) 0.4802(3) 0.03355(15) 0.0310(5) Uani 1 1 d . . . . .
H5BA H 0.445707 0.453542 0.081120 0.047 Uiso 1 1 calc R U . . .
H5BB H 0.478595 0.522704 0.006501 0.047 Uiso 1 1 calc R U . . .
H5BC H 0.386742 0.409093 0.005451 0.047 Uiso 1 1 calc R U . . .
C6B C 0.0193(2) 0.6820(3) -0.04727(12) 0.0250(4) Uani 1 1 d . . . . .
H6BA H -0.059588 0.675615 -0.021992 0.037 Uiso 1 1 calc R U . . .
H6BB H 0.023071 0.621383 -0.086619 0.037 Uiso 1 1 calc R U . . .
H6BC H 0.027992 0.763829 -0.068119 0.037 Uiso 1 1 calc R U . . .
S1C S 0.48981(4) 0.91077(4) 0.26041(3) 0.01598(8) Uani 1 1 d . . . . .
N1C N 0.65068(13) 0.74892(16) 0.21306(10) 0.0159(3) Uani 1 1 d . . . . .
N2C N 0.72128(12) 0.95483(15) 0.22506(9) 0.0144(3) Uani 1 1 d . . . . .
C1C C 0.63545(14) 0.86646(17) 0.23020(10) 0.0134(3) Uani 1 1 d . . . . .
C2C C 0.83277(15) 0.91961(18) 0.20057(11) 0.0153(3) Uani 1 1 d . . . . .
C3C C 0.85518(16) 0.7997(2) 0.18016(12) 0.0180(3) Uani 1 1 d . . . . .
H3CA H 0.933044 0.776011 0.161824 0.022 Uiso 1 1 calc R U . . .
C4C C 0.76110(16) 0.71512(19) 0.18719(12) 0.0171(3) Uani 1 1 d . . . . .
C5C C 0.93076(16) 1.0149(2) 0.19468(14) 0.0218(4) Uani 1 1 d . . . . .
H5CA H 0.930618 1.065284 0.238981 0.033 Uiso 1 1 calc R U . . .
H5CB H 0.914996 1.066290 0.151828 0.033 Uiso 1 1 calc R U . . .
H5CC H 1.010710 0.975244 0.189391 0.033 Uiso 1 1 calc R U . . .
C6C C 0.7773(2) 0.5840(2) 0.16725(17) 0.0295(5) Uani 1 1 d . . . . .
H6CA H 0.708772 0.557688 0.136419 0.044 Uiso 1 1 calc R U . . .
H6CB H 0.779488 0.534570 0.211927 0.044 Uiso 1 1 calc R U . . .
H6CC H 0.854283 0.573844 0.140339 0.044 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
Bi S1A 2.5837(5) . ?
Bi S1B 2.6141(4) . ?
Bi S1C 2.6546(5) . ?
Bi N2A 2.7526(17) . ?
S1A C1A 1.7492(17) . ?
N1A C1A 1.337(2) . ?
N1A C2A 1.348(3) . ?
N2A C4A 1.347(2) . ?
N2A C1A 1.350(2) . ?
C2A C3A 1.391(3) . ?
C2A C5A 1.500(3) . ?
C3A C4A 1.391(3) . ?
C3A H3AA 0.9500 . ?
C4A C6A 1.495(3) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
S1B C1B 1.7545(18) . ?
N1B C1B 1.339(2) . ?
N1B C4B 1.349(3) . ?
N2B C2B 1.337(3) . ?
N2B C1B 1.348(2) . ?
C2B C3B 1.395(3) . ?
C2B C5B 1.507(3) . ?
C3B C4B 1.392(3) . ?
C3B H3BA 0.9500 . ?
C4B C6B 1.501(3) . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
S1C C1C 1.7520(16) . ?
N1C C1C 1.338(2) . ?
N1C C4C 1.347(2) . ?
N2C C1C 1.352(2) . ?
N2C C2C 1.353(2) . ?
C2C C3C 1.390(3) . ?
C2C C5C 1.500(3) . ?
C3C C4C 1.390(3) . ?
C3C H3CA 0.9500 . ?
C4C C6C 1.495(3) . ?
C5C H5CA 0.9800 . ?
C5C H5CB 0.9800 . ?
C5C H5CC 0.9800 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1A Bi S1B 79.046(15) . . ?
S1A Bi S1C 87.168(16) . . ?
S1B Bi S1C 87.758(15) . . ?
S1A Bi N2A 58.98(3) . . ?
S1B Bi N2A 137.57(3) . . ?
S1C Bi N2A 84.49(4) . . ?
C1A S1A Bi 91.24(6) . . ?
C1A N1A C2A 115.74(17) . . ?
C4A N2A C1A 117.00(17) . . ?
C4A N2A Bi 148.36(13) . . ?
C1A N2A Bi 94.09(10) . . ?
N1A C1A N2A 126.88(16) . . ?
N1A C1A S1A 117.51(13) . . ?
N2A C1A S1A 115.59(13) . . ?
N1A C2A C3A 121.41(18) . . ?
N1A C2A C5A 116.03(18) . . ?
C3A C2A C5A 122.55(18) . . ?
C2A C3A C4A 118.94(18) . . ?
C2A C3A H3AA 120.5 . . ?
C4A C3A H3AA 120.5 . . ?
N2A C4A C3A 119.94(18) . . ?
N2A C4A C6A 117.30(17) . . ?
C3A C4A C6A 122.75(18) . . ?
C2A C5A H5AA 109.5 . . ?
C2A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C2A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C1B S1B Bi 94.81(6) . . ?
C1B N1B C4B 116.21(17) . . ?
C2B N2B C1B 116.67(17) . . ?
N1B C1B N2B 126.62(17) . . ?
N1B C1B S1B 115.95(13) . . ?
N2B C1B S1B 117.42(13) . . ?
N2B C2B C3B 121.18(18) . . ?
N2B C2B C5B 117.79(19) . . ?
C3B C2B C5B 121.03(19) . . ?
C4B C3B C2B 117.97(18) . . ?
C4B C3B H3BA 121.0 . . ?
C2B C3B H3BA 121.0 . . ?
N1B C4B C3B 121.33(18) . . ?
N1B C4B C6B 116.04(19) . . ?
C3B C4B C6B 122.63(19) . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C2B C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C1C S1C Bi 94.76(6) . . ?
C1C N1C C4C 117.31(16) . . ?
C1C N2C C2C 116.21(16) . . ?
N1C C1C N2C 126.11(15) . . ?
N1C C1C S1C 117.01(12) . . ?
N2C C1C S1C 116.87(13) . . ?
N2C C2C C3C 121.17(16) . . ?
N2C C2C C5C 117.80(17) . . ?
C3C C2C C5C 121.02(16) . . ?
C2C C3C C4C 118.52(16) . . ?
C2C C3C H3CA 120.7 . . ?
C4C C3C H3CA 120.7 . . ?
N1C C4C C3C 120.65(18) . . ?
N1C C4C C6C 117.16(17) . . ?
C3C C4C C6C 122.19(17) . . ?
C2C C5C H5CA 109.5 . . ?
C2C C5C H5CB 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
C2C C5C H5CC 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C4C C6C H6CA 109.5 . . ?
C4C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C4C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2A N1A C1A N2A -3.3(3) . . . . ?
C2A N1A C1A S1A 174.94(15) . . . . ?
C4A N2A C1A N1A 1.5(3) . . . . ?
Bi N2A C1A N1A 175.40(18) . . . . ?
C4A N2A C1A S1A -176.81(15) . . . . ?
Bi N2A C1A S1A -2.88(14) . . . . ?
Bi S1A C1A N1A -175.39(14) . . . . ?
Bi S1A C1A N2A 3.06(15) . . . . ?
C1A N1A C2A C3A 2.4(3) . . . . ?
C1A N1A C2A C5A -176.35(18) . . . . ?
N1A C2A C3A C4A 0.1(3) . . . . ?
C5A C2A C3A C4A 178.7(2) . . . . ?
C1A N2A C4A C3A 1.3(3) . . . . ?
Bi N2A C4A C3A -167.09(18) . . . . ?
C1A N2A C4A C6A -179.48(18) . . . . ?
Bi N2A C4A C6A 12.1(4) . . . . ?
C2A C3A C4A N2A -2.0(3) . . . . ?
C2A C3A C4A C6A 178.8(2) . . . . ?
C4B N1B C1B N2B -1.0(3) . . . . ?
C4B N1B C1B S1B 179.84(14) . . . . ?
C2B N2B C1B N1B 1.1(3) . . . . ?
C2B N2B C1B S1B -179.69(15) . . . . ?
Bi S1B C1B N1B 178.19(14) . . . . ?
Bi S1B C1B N2B -1.07(15) . . . . ?
C1B N2B C2B C3B -0.1(3) . . . . ?
C1B N2B C2B C5B 179.6(2) . . . . ?
N2B C2B C3B C4B -0.9(3) . . . . ?
C5B C2B C3B C4B 179.4(2) . . . . ?
C1B N1B C4B C3B -0.2(3) . . . . ?
C1B N1B C4B C6B -179.48(18) . . . . ?
C2B C3B C4B N1B 1.0(3) . . . . ?
C2B C3B C4B C6B -179.7(2) . . . . ?
C4C N1C C1C N2C -1.1(3) . . . . ?
C4C N1C C1C S1C 177.57(15) . . . . ?
C2C N2C C1C N1C -0.4(3) . . . . ?
C2C N2C C1C S1C -179.01(14) . . . . ?
Bi S1C C1C N1C 2.53(15) . . . . ?
Bi S1C C1C N2C -178.69(14) . . . . ?
C1C N2C C2C C3C 1.7(3) . . . . ?
C1C N2C C2C C5C -179.52(18) . . . . ?
N2C C2C C3C C4C -1.6(3) . . . . ?
C5C C2C C3C C4C 179.6(2) . . . . ?
C1C N1C C4C C3C 1.1(3) . . . . ?
C1C N1C C4C C6C -179.3(2) . . . . ?
C2C C3C C4C N1C 0.1(3) . . . . ?
C2C C3C C4C C6C -179.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3A H3AA S1A 0.95 2.87 3.394(2) 116.2 4_566 yes
C6A H6AB S1B 0.98 2.97 3.819(2) 145.7 3_645 yes
C5B H5BA S1C 0.98 3.01 3.979(3) 168.5 3_645 yes
C3C H3CA S1B 0.95 2.97 3.7615(17) 141.2 1_655 yes
C3C H3CA N1B 0.95 2.67 3.583(2) 161.6 1_655 yes
C5C H5CA S1B 0.98 2.99 3.791(2) 139.5 3_655 yes
C5C H5CB S1A 0.98 2.89 3.595(2) 129.8 3_655 yes
C5C H5CC S1B 0.98 2.94 3.865(2) 158.5 1_655 yes

_refine_diff_density_max         0.542
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.128

