# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Gua_Ind_Cl
_database_code_depnum_ccdc_archive 'CCDC 2419337'
loop_
_audit_author_name
_audit_author_address
'Oiyao Appun Pegu'
;IIT Guwahati
India
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 Cl N18'
_chemical_formula_weight         1008.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   16.4700(6)
_cell_length_b                   16.4700(6)
_cell_length_c                   15.5495(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3652.9(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.34

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1581
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27090
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         24.973
_diffrn_reflns_theta_full        24.973
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             1396
_reflns_number_gt                1250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1396
_refine_ls_number_parameters     114
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.1393
_refine_ls_wR_factor_ref         0.4276
_refine_ls_wR_factor_gt          0.4081
_refine_ls_goodness_of_fit_ref   2.177
_refine_ls_restrained_S_all      2.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cl1 Cl 0.666667 0.333333 0.333333 0.0429(10) Uani 1 6 d S T P . .
N3 N 0.9216(2) 0.9177(2) 0.6031(2) 0.0413(11) Uani 1 1 d . U . . .
H3N H 0.868092 0.914286 0.609374 0.050 Uiso 1 1 calc R U . . .
N2 N 0.9274(2) 0.8365(2) 0.59283(18) 0.0371(11) Uani 1 1 d . U . . .
C10 C 1.000000 1.000000 0.6029(4) 0.0345(15) Uani 1 3 d S T P . .
C5 C 0.9060(3) 0.6422(3) 0.5813(2) 0.0409(12) Uani 1 1 d . U . . .
N1 N 0.7888(3) 0.5285(3) 0.5058(3) 0.0668(15) Uani 1 1 d . . . . .
H1N H 0.752363 0.475703 0.481380 0.080 Uiso 1 1 calc R U . . .
C9 C 0.8518(2) 0.7648(3) 0.5639(2) 0.0404(12) Uani 1 1 d . U . . .
H9 H 0.800117 0.771043 0.550794 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8463(3) 0.6758(3) 0.5518(2) 0.0418(12) Uani 1 1 d . U . . .
C4 C 0.9854(3) 0.6787(3) 0.6327(3) 0.0511(13) Uani 1 1 d . U . . .
H4 H 1.012623 0.740257 0.652021 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8675(3) 0.5494(3) 0.5496(3) 0.0543(14) Uani 1 1 d . U . . .
C7 C 0.7758(3) 0.6028(3) 0.5062(3) 0.0560(14) Uani 1 1 d . U . . .
H7 H 0.726205 0.604703 0.479556 0.067 Uiso 1 1 calc R U . . .
C1 C 0.9104(5) 0.4958(3) 0.5709(4) 0.0751(17) Uani 1 1 d . U . . .
H1 H 0.885895 0.434867 0.550537 0.090 Uiso 1 1 calc R U . . .
C3 C 1.0234(4) 0.6261(4) 0.6548(4) 0.0710(16) Uani 1 1 d . U . . .
H3 H 1.073840 0.650437 0.692651 0.085 Uiso 1 1 calc R U . . .
C2 C 0.9891(4) 0.5359(4) 0.6223(4) 0.0798(18) Uani 1 1 d . U . . .
H2 H 1.019479 0.502661 0.635361 0.096 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
N3 C10 1.325(3) . ?
N3 N2 1.396(4) . ?
N2 C9 1.295(5) . ?
C5 C4 1.387(6) . ?
C5 C6 1.419(6) . ?
C5 C8 1.425(6) . ?
N1 C7 1.343(7) . ?
N1 C6 1.349(7) . ?
C9 C8 1.434(6) . ?
C8 C7 1.379(6) . ?
C4 C3 1.343(7) . ?
C6 C1 1.417(8) . ?
C1 C2 1.379(10) . ?
C3 C2 1.393(9) . ?

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
C10 N3 N2 118.8(2) . . ?
C9 N2 N3 114.8(3) . . ?
N3 C10 N3 119.999(5) 2_765 3_675 ?
N3 C10 N3 119.999(4) 2_765 . ?
N3 C10 N3 120.000(4) 3_675 . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 C8 134.6(4) . . ?
C6 C5 C8 106.5(4) . . ?
C7 N1 C6 109.7(3) . . ?
N2 C9 C8 121.3(3) . . ?
C7 C8 C9 123.7(4) . . ?
C7 C8 C5 105.7(4) . . ?
C9 C8 C5 130.6(3) . . ?
C3 C4 C5 120.7(4) . . ?
N1 C6 C1 132.4(5) . . ?
N1 C6 C5 107.7(4) . . ?
C1 C6 C5 119.8(5) . . ?
N1 C7 C8 110.4(4) . . ?
C2 C1 C6 118.6(5) . . ?
C4 C3 C2 121.6(5) . . ?
C3 C2 C1 120.2(5) . . ?

_refine_diff_density_max         1.883
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_Gua_Ind_Br
_database_code_depnum_ccdc_archive 'CCDC 2419425'
loop_
_audit_author_name
_audit_author_address
'Oiyao Appun Pegu'
;IIT Guwahati
India
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Br N9'
_chemical_formula_weight         566.47

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.310(2)
_cell_length_b                   17.310(2)
_cell_length_c                   15.538(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4031.8(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.95

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.565
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32366
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_full        24.984
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1577
_reflns_number_gt                1362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1311P)²+31.5765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1577
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.2595
_refine_ls_wR_factor_gt          0.2488
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Br1 Br 0.333333 0.666667 0.49948(10) 0.0859(6) Uani 1 3 d S T P . .
N2 N 0.0639(3) 0.1549(3) 0.4052(3) 0.0434(10) Uani 1 1 d . . . . .
N3 N 0.0737(3) 0.0800(3) 0.3974(3) 0.0437(10) Uani 1 1 d . . . . .
H3N H 0.125663 0.085210 0.393595 0.052 Uiso 1 1 calc R U . . .
C9 C 0.1356(3) 0.2253(3) 0.4289(3) 0.0472(12) Uani 1 1 d . . . . .
H9 H 0.186525 0.221649 0.439764 0.057 Uiso 1 1 calc R U . . .
N1 N 0.1956(4) 0.4527(3) 0.4742(3) 0.0703(16) Uani 1 1 d . . . . .
H1N H 0.230632 0.504767 0.495042 0.084 Uiso 1 1 calc R U . . .
C5 C 0.0770(4) 0.3368(3) 0.4110(3) 0.0505(13) Uani 1 1 d . . . . .
C10 C 0.000000 0.000000 0.3960(5) 0.0420(18) Uani 1 3 d S T P . .
C8 C 0.1393(4) 0.3092(3) 0.4391(3) 0.0496(12) Uani 1 1 d . . . . .
C4 C -0.0025(4) 0.2969(4) 0.3639(4) 0.0608(15) Uani 1 1 d . . . . .
H4 H -0.029059 0.237316 0.347666 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1152(5) 0.4271(4) 0.4338(4) 0.0617(16) Uani 1 1 d . . . . .
C7 C 0.2106(4) 0.3834(4) 0.4758(4) 0.0617(15) Uani 1 1 d . . . . .
H7 H 0.261324 0.385255 0.498295 0.074 Uiso 1 1 calc R U . . .
C1 C 0.0750(6) 0.4769(5) 0.4132(5) 0.080(2) Uani 1 1 d . . . . .
H1 H 0.100194 0.536237 0.429823 0.096 Uiso 1 1 calc R U . . .
C3 C -0.0404(5) 0.3470(5) 0.3423(6) 0.082(2) Uani 1 1 d . . . . .
H3 H -0.092545 0.321628 0.309786 0.099 Uiso 1 1 calc R U . . .
C2 C -0.0019(6) 0.4362(5) 0.3684(6) 0.090(3) Uani 1 1 d . . . . .
H2 H -0.030112 0.468225 0.354394 0.109 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
N2 C9 1.284(7) . ?
N2 N3 1.395(6) . ?
N3 C10 1.334(4) . ?
C9 C8 1.430(8) . ?
N1 C7 1.348(9) . ?
N1 C6 1.381(9) . ?
C5 C4 1.398(9) . ?
C5 C6 1.405(8) . ?
C5 C8 1.449(8) . ?
C8 C7 1.384(8) . ?
C4 C3 1.367(10) . ?
C6 C1 1.389(10) . ?
C1 C2 1.346(12) . ?
C3 C2 1.401(12) . ?

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
C9 N2 N3 113.5(4) . . ?
C10 N3 N2 118.0(3) . . ?
N2 C9 C8 121.7(5) . . ?
C7 N1 C6 109.6(5) . . ?
C4 C5 C6 118.8(6) . . ?
C4 C5 C8 134.9(5) . . ?
C6 C5 C8 106.1(5) . . ?
N3 C10 N3 119.97(2) 2 3 ?
N3 C10 N3 119.97(2) 2 . ?
N3 C10 N3 119.97(2) 3 . ?
C7 C8 C9 123.7(6) . . ?
C7 C8 C5 106.5(5) . . ?
C9 C8 C5 129.8(5) . . ?
C3 C4 C5 118.8(6) . . ?
N1 C6 C1 130.1(6) . . ?
N1 C6 C5 108.0(6) . . ?
C1 C6 C5 121.9(7) . . ?
N1 C7 C8 109.8(6) . . ?
C2 C1 C6 117.8(7) . . ?
C4 C3 C2 120.8(7) . . ?
C1 C2 C3 121.9(7) . . ?

_refine_diff_density_max         1.585
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_GUA_IND_NO3
_database_code_depnum_ccdc_archive 'CCDC 2419339'
loop_
_audit_author_name
_audit_author_address
'Oiyao Appun Pegu'
;IIT Guwahati
India
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 N10 O3'
_chemical_formula_weight         548.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.333(3)
_cell_length_b                   17.333(3)
_cell_length_c                   15.209(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3957.1(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.74

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33633
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1800
_reflns_number_gt                1354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0892P)²+3.4818P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1800
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N2 N 0.06298(11) 0.15432(11) 0.40205(11) 0.0588(5) Uani 1 1 d . . . . .
N3 N 0.07295(12) 0.07996(11) 0.39277(12) 0.0602(5) Uani 1 1 d . . . . .
C10 C 0.000000 0.000000 0.3916(2) 0.0543(8) Uani 1 3 d S T P . .
N1 N 0.19149(17) 0.45008(14) 0.47775(13) 0.0813(7) Uani 1 1 d . . . . .
N4 N 0.333333 0.666667 0.5202(3) 0.0943(14) Uani 1 3 d S T P . .
C9 C 0.13382(14) 0.22496(13) 0.42736(13) 0.0584(5) Uani 1 1 d . . . . .
H9 H 0.184875 0.221718 0.438512 0.070 Uiso 1 1 calc R U . . .
C8 C 0.13699(14) 0.30801(13) 0.43896(14) 0.0603(5) Uani 1 1 d . . . . .
C5 C 0.07492(15) 0.33551(13) 0.41113(13) 0.0610(6) Uani 1 1 d . . . . .
C4 C -0.00341(15) 0.29599(15) 0.36215(16) 0.0710(6) Uani 1 1 d . . . . .
H4 H -0.028871 0.237097 0.343716 0.085 Uiso 1 1 calc R U . . .
C7 C 0.20677(16) 0.38126(15) 0.47741(15) 0.0723(6) Uani 1 1 d . . . . .
H7 H 0.257502 0.383081 0.500046 0.087 Uiso 1 1 calc R U . . .
C6 C 0.11203(17) 0.42494(14) 0.43648(14) 0.0700(6) Uani 1 1 d . . . . .
O1 O 0.35821(16) 0.61213(16) 0.5296(2) 0.1374(11) Uani 1 1 d . . . . .
C1 C 0.0714(2) 0.47458(18) 0.41679(19) 0.0898(9) Uani 1 1 d . . . . .
H1A H 0.095864 0.533313 0.435427 0.108 Uiso 1 1 calc R U . . .
C3 C -0.04244(18) 0.34645(18) 0.3416(2) 0.0890(8) Uani 1 1 d . . . . .
H3 H -0.094568 0.321168 0.308538 0.107 Uiso 1 1 calc R U . . .
C2 C -0.0051(2) 0.4343(2) 0.3694(2) 0.0997(10) Uani 1 1 d . . . . .
H2 H -0.033271 0.466342 0.355189 0.120 Uiso 1 1 calc R U . . .
H1N H 0.233(2) 0.509(2) 0.4966(19) 0.105(9) Uiso 1 1 d . . . . .
H3N H 0.1249(18) 0.0833(16) 0.3976(16) 0.076(7) Uiso 1 1 d . . . . .


_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
N2 C9 1.285(3) . ?
N2 N3 1.391(2) . ?
N3 C10 1.3295(17) . ?
N1 C7 1.345(3) . ?
N1 C6 1.371(3) . ?
N4 O1 1.228(2) . ?
N4 O1 1.228(2) 3_565 ?
N4 O1 1.228(3) 2_665 ?
C9 C8 1.424(3) . ?
C8 C7 1.372(3) . ?
C8 C5 1.441(3) . ?
C5 C4 1.392(3) . ?
C5 C6 1.403(3) . ?
C4 C3 1.383(3) . ?
C6 C1 1.389(4) . ?
C1 C2 1.356(4) . ?
C3 C2 1.390(4) . ?

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
C9 N2 N3 114.28(17) . . ?
C10 N3 N2 118.26(15) . . ?
N3 C10 N3 119.983(9) 2 . ?
N3 C10 N3 119.981(9) 2 3 ?
N3 C10 N3 119.980(9) . 3 ?
C7 N1 C6 109.2(2) . . ?
O1 N4 O1 118.68(11) . 3_565 ?
O1 N4 O1 118.68(12) . 2_665 ?
O1 N4 O1 118.68(11) 3_565 2_665 ?
N2 C9 C8 122.41(19) . . ?
C7 C8 C9 124.0(2) . . ?
C7 C8 C5 106.12(19) . . ?
C9 C8 C5 129.81(19) . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 C8 134.4(2) . . ?
C6 C5 C8 106.2(2) . . ?
C3 C4 C5 118.4(2) . . ?
N1 C7 C8 110.4(2) . . ?
N1 C6 C1 129.9(2) . . ?
N1 C6 C5 108.0(2) . . ?
C1 C6 C5 122.1(3) . . ?
C2 C1 C6 117.6(3) . . ?
C4 C3 C2 121.1(3) . . ?
C1 C2 C3 121.7(3) . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_GUA_IND_H2PO4
_database_code_depnum_ccdc_archive 'CCDC 2419341'
loop_
_audit_author_name
_audit_author_address
'Oiyao Appun Pegu'
;IIT Guwahati
India
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 N9 O5 P S'
_chemical_formula_weight         661.67

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   8.2595(4)
_cell_length_b                   16.3723(8)
_cell_length_c                   29.5080(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3990.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.34

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61785
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8088
_reflns_number_gt                4958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.992

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+4.8134P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8088
_refine_ls_number_parameters     419
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1506
_refine_ls_R_factor_gt           0.0923
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1656
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
P1 P 0.8942(2) 0.73987(15) 0.65553(9) 0.0605(7) Uani 1 1 d . . . . .
S1 S 0.6150(4) 0.99640(16) 0.40187(10) 0.0866(9) Uani 1 1 d . . . . .
O3 O 0.7918(7) 0.7777(3) 0.61880(17) 0.0523(14) Uani 1 1 d . . . . .
N8 N 0.6092(8) 0.1616(4) 0.5267(2) 0.0563(18) Uani 1 1 d . . . . .
N9 N 0.5080(9) 0.1822(4) 0.4909(2) 0.0578(18) Uani 1 1 d . . . . .
H9 H 0.455812 0.146115 0.475567 0.069 Uiso 1 1 calc R U . . .
N2 N 0.5591(8) 0.3973(4) 0.5032(2) 0.0497(17) Uani 1 1 d . . . . .
N6 N 0.4098(8) 0.2897(4) 0.4481(2) 0.0530(17) Uani 1 1 d . . . . .
H6 H 0.398283 0.341405 0.444056 0.064 Uiso 1 1 calc R U . . .
O1 O 0.7886(7) 0.6894(5) 0.6891(2) 0.090(2) Uani 1 1 d . . . . .
H1B H 0.692747 0.699982 0.684961 0.135 Uiso 1 1 calc R U . . .
C10 C 0.4972(10) 0.2618(4) 0.4819(3) 0.0453(19) Uani 1 1 d . . . . .
N5 N 0.3353(8) 0.2338(4) 0.4185(2) 0.0510(17) Uani 1 1 d . . . . .
O2 O 0.9937(8) 0.8008(5) 0.6821(3) 0.103(3) Uani 1 1 d . . . . .
N3 N 0.5705(9) 0.3139(4) 0.5102(2) 0.0593(19) Uani 1 1 d . . . . .
H3 H 0.625028 0.295414 0.532778 0.071 Uiso 1 1 calc R U . . .
O4 O 1.0066(7) 0.6751(4) 0.6333(3) 0.077(2) Uani 1 1 d . . . . .
H4B H 1.096066 0.695175 0.628753 0.115 Uiso 1 1 calc R U . . .
N4 N 0.1047(8) 0.2044(4) 0.2764(2) 0.0550(18) Uani 1 1 d . . . . .
H4 H 0.075768 0.212858 0.248829 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2074(8) 0.2253(4) 0.3450(2) 0.0406(17) Uani 1 1 d . U . . .
N1 N 0.7119(10) 0.6500(5) 0.5565(3) 0.074(2) Uani 1 1 d . . . . .
H1 H 0.756247 0.688642 0.571905 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6494(10) 0.5253(5) 0.5321(3) 0.0513(19) Uani 1 1 d . U . . .
C24 C 0.8245(11) 0.0887(6) 0.5999(3) 0.066(2) Uani 1 1 d . U . . .
O5 O 0.6473(10) 1.0709(4) 0.4298(2) 0.099(2) Uani 1 1 d . . . . .
C15 C 0.1365(9) 0.1460(5) 0.3442(3) 0.0458(18) Uani 1 1 d . U . . .
C4 C 0.4442(11) 0.5781(5) 0.4730(3) 0.061(2) Uani 1 1 d . U . . .
H4A H 0.408773 0.527188 0.463153 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0328(13) 0.0145(6) 0.3628(4) 0.077(3) Uani 1 1 d . U . . .
H13 H 0.021042 -0.028366 0.383235 0.093 Uiso 1 1 calc R U . . .
C7 C 0.7407(10) 0.5699(6) 0.5626(3) 0.067(2) Uani 1 1 d . U . . .
H7 H 0.810895 0.547931 0.584046 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5597(10) 0.5834(5) 0.5059(3) 0.0481(18) Uani 1 1 d . U . . .
C2 C 0.4267(13) 0.7252(6) 0.4716(4) 0.083(3) Uani 1 1 d . U . . .
H2 H 0.384776 0.772535 0.458724 0.100 Uiso 1 1 calc R U . . .
C1 C 0.5315(14) 0.7311(5) 0.5065(4) 0.081(3) Uani 1 1 d . U . . .
H1A H 0.555313 0.781304 0.519677 0.097 Uiso 1 1 calc R U . . .
C9 C 0.6449(9) 0.4366(5) 0.5318(3) 0.054(2) Uani 1 1 d . U . . .
H9A H 0.705952 0.407879 0.552964 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3795(14) 0.6485(6) 0.4542(3) 0.083(3) Uani 1 1 d . U . . .
H3A H 0.305958 0.645245 0.430399 0.100 Uiso 1 1 calc R U . . .
N7 N 0.8407(13) -0.0460(6) 0.6098(3) 0.097(3) Uani 1 1 d . . . . .
H7A H 0.865042 -0.093723 0.619869 0.117 Uiso 1 1 calc R U . . .
C6 C 0.6002(12) 0.6617(5) 0.5216(3) 0.061(2) Uani 1 1 d . U . . .
C17 C 0.1894(10) 0.2574(5) 0.3024(3) 0.060(2) Uani 1 1 d . U . . .
H17 H 0.229178 0.307652 0.292848 0.072 Uiso 1 1 calc R U . . .
C27 C 0.7216(10) 0.0512(5) 0.5681(3) 0.059(2) Uani 1 1 d . U . . .
C14 C 0.1108(11) 0.0817(5) 0.3750(3) 0.067(2) Uani 1 1 d . U . . .
H14 H 0.149347 0.086448 0.404500 0.080 Uiso 1 1 calc R U . . .
C26 C 0.7412(15) -0.0322(6) 0.5772(4) 0.082(3) Uani 1 1 d . U . . .
H26 H 0.687893 -0.073225 0.561258 0.099 Uiso 1 1 calc R U . . .
C25 C 0.9035(12) 0.0266(8) 0.6264(4) 0.083(3) Uani 1 1 d . U . . .
C28 C 0.6252(10) 0.0840(5) 0.5342(3) 0.055(2) Uani 1 1 d . U . . .
H28 H 0.568583 0.048050 0.515597 0.066 Uiso 1 1 calc R U . . .
C16 C 0.0725(10) 0.1357(6) 0.3007(3) 0.059(2) Uani 1 1 d . U . . .
C23 C 0.8687(13) 0.1707(7) 0.6106(4) 0.088(3) Uani 1 1 d . U . . .
H23 H 0.821233 0.213618 0.594794 0.105 Uiso 1 1 calc R U . . .
C19 C 0.2874(11) 0.2661(5) 0.3815(3) 0.058(2) Uani 1 1 d . U . . .
H19 H 0.306539 0.321748 0.377888 0.069 Uiso 1 1 calc R U . . .
C11 C -0.0138(12) 0.0667(6) 0.2873(3) 0.073(3) Uani 1 1 d . U . . .
H11 H -0.056289 0.061188 0.258227 0.088 Uiso 1 1 calc R U . . .
C12 C -0.0316(14) 0.0080(6) 0.3193(4) 0.091(3) Uani 1 1 d . U . . .
H12 H -0.089550 -0.038814 0.311903 0.110 Uiso 1 1 calc R U . . .
C20 C 1.0097(17) 0.0409(11) 0.6583(5) 0.122(5) Uani 1 1 d . U . . .
H20 H 1.054917 -0.001615 0.674927 0.147 Uiso 1 1 calc R U . . .
C21 C 1.0513(18) 0.1187(13) 0.6662(5) 0.131(5) Uani 1 1 d . U . . .
H21 H 1.131722 0.127598 0.687721 0.158 Uiso 1 1 calc R U . . .
C22 C 0.9855(16) 0.1879(9) 0.6454(4) 0.109(4) Uani 1 1 d . U . . .
H22 H 1.015060 0.240747 0.653352 0.130 Uiso 1 1 calc R U . . .
C30 C 0.5256(15) 1.0350(7) 0.3510(4) 0.101(4) Uani 1 1 d . . . . .
H30A H 0.457495 0.993826 0.337801 0.152 Uiso 1 1 calc R U . . .
H30B H 0.609341 1.049473 0.329883 0.152 Uiso 1 1 calc R U . . .
H30C H 0.461881 1.082443 0.357887 0.152 Uiso 1 1 calc R U . . .
C29 C 0.4473(17) 0.9470(8) 0.4252(4) 0.123(5) Uani 1 1 d . . . . .
H29A H 0.470864 0.931599 0.455918 0.185 Uiso 1 1 calc R U . . .
H29B H 0.422853 0.899111 0.407783 0.185 Uiso 1 1 calc R U . . .
H29C H 0.355899 0.983262 0.424849 0.185 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
P1 O3 1.508(6) . ?
P1 O2 1.513(7) . ?
P1 O4 1.555(6) . ?
P1 O1 1.557(7) . ?
S1 O5 1.497(7) . ?
S1 C29 1.746(13) . ?
S1 C30 1.789(11) . ?
N8 C28 1.297(10) . ?
N8 N9 1.389(9) . ?
N9 C10 1.332(9) . ?
N9 H9 0.8600 . ?
N2 C9 1.277(9) . ?
N2 N3 1.384(8) . ?
N6 C10 1.315(9) . ?
N6 N5 1.406(8) . ?
N6 H6 0.8600 . ?
O1 H1B 0.8200 . ?
C10 N3 1.337(9) . ?
N5 C19 1.278(9) . ?
N3 H3 0.8600 . ?
O4 H4B 0.8200 . ?
N4 C17 1.352(10) . ?
N4 C16 1.360(10) . ?
N4 H4 0.8600 . ?
C18 C17 1.371(10) . ?
C18 C15 1.424(10) . ?
C18 C19 1.430(10) . ?
N1 C7 1.346(11) . ?
N1 C6 1.396(11) . ?
N1 H1 0.8600 . ?
C8 C7 1.383(11) . ?
C8 C5 1.433(11) . ?
C8 C9 1.451(11) . ?
C24 C27 1.407(12) . ?
C24 C23 1.426(13) . ?
C24 C25 1.440(12) . ?
C15 C16 1.398(11) . ?
C15 C14 1.407(11) . ?
C4 C5 1.365(11) . ?
C4 C3 1.386(12) . ?
C4 H4A 0.9300 . ?
C13 C14 1.325(12) . ?
C13 C12 1.393(14) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C5 C6 1.403(10) . ?
C2 C1 1.349(14) . ?
C2 C3 1.411(13) . ?
C2 H2 0.9300 . ?
C1 C6 1.346(13) . ?
C1 H1A 0.9300 . ?
C9 H9A 0.9300 . ?
C3 H3A 0.9300 . ?
N7 C26 1.285(13) . ?
N7 C25 1.386(15) . ?
N7 H7A 0.8600 . ?
C17 H17 0.9300 . ?
C27 C28 1.388(11) . ?
C27 C26 1.400(12) . ?
C14 H14 0.9300 . ?
C26 H26 0.9300 . ?
C25 C20 1.309(18) . ?
C28 H28 0.9300 . ?
C16 C11 1.394(12) . ?
C23 C22 1.437(15) . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C11 C12 1.356(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C20 C21 1.34(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.40(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
O3 P1 O2 114.0(4) . . ?
O3 P1 O4 108.2(4) . . ?
O2 P1 O4 110.1(3) . . ?
O3 P1 O1 111.2(3) . . ?
O2 P1 O1 108.9(5) . . ?
O4 P1 O1 103.9(4) . . ?
O5 S1 C29 107.5(6) . . ?
O5 S1 C30 104.4(5) . . ?
C29 S1 C30 99.6(6) . . ?
C28 N8 N9 115.4(7) . . ?
C10 N9 N8 115.4(7) . . ?
C10 N9 H9 122.3 . . ?
N8 N9 H9 122.3 . . ?
C9 N2 N3 111.3(6) . . ?
C10 N6 N5 119.0(6) . . ?
C10 N6 H6 120.5 . . ?
N5 N6 H6 120.5 . . ?
P1 O1 H1B 109.5 . . ?
N6 C10 N9 121.8(7) . . ?
N6 C10 N3 120.0(7) . . ?
N9 C10 N3 118.0(7) . . ?
C19 N5 N6 113.3(6) . . ?
C10 N3 N2 120.4(6) . . ?
C10 N3 H3 119.8 . . ?
N2 N3 H3 119.8 . . ?
P1 O4 H4B 109.5 . . ?
C17 N4 C16 109.5(6) . . ?
C17 N4 H4 125.3 . . ?
C16 N4 H4 125.3 . . ?
C17 C18 C15 106.8(7) . . ?
C17 C18 C19 124.1(7) . . ?
C15 C18 C19 129.0(7) . . ?
C7 N1 C6 110.4(7) . . ?
C7 N1 H1 124.8 . . ?
C6 N1 H1 124.8 . . ?
C7 C8 C5 106.4(7) . . ?
C7 C8 C9 123.1(8) . . ?
C5 C8 C9 130.4(7) . . ?
C27 C24 C23 135.6(9) . . ?
C27 C24 C25 109.0(10) . . ?
C23 C24 C25 115.4(10) . . ?
C16 C15 C14 116.5(8) . . ?
C16 C15 C18 106.3(7) . . ?
C14 C15 C18 137.1(8) . . ?
C5 C4 C3 120.1(8) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C14 C13 C12 119.9(10) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N1 C7 C8 109.4(8) . . ?
N1 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C4 C5 C6 117.4(8) . . ?
C4 C5 C8 134.7(7) . . ?
C6 C5 C8 107.8(7) . . ?
C1 C2 C3 121.3(10) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C6 C1 C2 117.6(9) . . ?
C6 C1 H1A 121.2 . . ?
C2 C1 H1A 121.2 . . ?
N2 C9 C8 121.5(8) . . ?
N2 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C4 C3 C2 119.2(9) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C26 N7 C25 110.7(9) . . ?
C26 N7 H7A 124.7 . . ?
C25 N7 H7A 124.7 . . ?
C1 C6 N1 129.7(8) . . ?
C1 C6 C5 124.2(9) . . ?
N1 C6 C5 106.0(8) . . ?
N4 C17 C18 109.3(7) . . ?
N4 C17 H17 125.4 . . ?
C18 C17 H17 125.4 . . ?
C28 C27 C26 125.5(10) . . ?
C28 C27 C24 131.1(8) . . ?
C26 C27 C24 103.3(9) . . ?
C13 C14 C15 121.3(9) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
N7 C26 C27 112.8(11) . . ?
N7 C26 H26 123.6 . . ?
C27 C26 H26 123.6 . . ?
C20 C25 N7 131.2(12) . . ?
C20 C25 C24 124.6(14) . . ?
N7 C25 C24 104.2(10) . . ?
N8 C28 C27 124.1(8) . . ?
N8 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
N4 C16 C11 128.4(8) . . ?
N4 C16 C15 108.1(7) . . ?
C11 C16 C15 123.5(9) . . ?
C24 C23 C22 121.0(11) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
N5 C19 C18 126.4(7) . . ?
N5 C19 H19 116.8 . . ?
C18 C19 H19 116.8 . . ?
C12 C11 C16 115.5(9) . . ?
C12 C11 H11 122.2 . . ?
C16 C11 H11 122.2 . . ?
C11 C12 C13 123.2(10) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C25 C20 C21 117.9(14) . . ?
C25 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C20 C21 C22 126.4(15) . . ?
C20 C21 H21 116.8 . . ?
C22 C21 H21 116.8 . . ?
C21 C22 C23 114.6(13) . . ?
C21 C22 H22 122.7 . . ?
C23 C22 H22 122.7 . . ?
S1 C30 H30A 109.5 . . ?
S1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1 C29 H29A 109.5 . . ?
S1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C28 N8 N9 C10 -177.1(7) . . . . ?
N5 N6 C10 N9 -4.8(11) . . . . ?
N5 N6 C10 N3 179.3(6) . . . . ?
N8 N9 C10 N6 177.8(7) . . . . ?
N8 N9 C10 N3 -6.2(10) . . . . ?
C10 N6 N5 C19 -164.1(7) . . . . ?
N6 C10 N3 N2 -2.0(11) . . . . ?
N9 C10 N3 N2 -178.1(7) . . . . ?
C9 N2 N3 C10 -175.9(7) . . . . ?
C17 C18 C15 C16 -2.4(8) . . . . ?
C19 C18 C15 C16 179.2(8) . . . . ?
C17 C18 C15 C14 -179.0(9) . . . . ?
C19 C18 C15 C14 2.6(15) . . . . ?
C6 N1 C7 C8 0.0(10) . . . . ?
C5 C8 C7 N1 0.0(10) . . . . ?
C9 C8 C7 N1 -176.0(7) . . . . ?
C3 C4 C5 C6 4.3(12) . . . . ?
C3 C4 C5 C8 179.6(9) . . . . ?
C7 C8 C5 C4 -175.6(9) . . . . ?
C9 C8 C5 C4 -0.1(15) . . . . ?
C7 C8 C5 C6 0.0(9) . . . . ?
C9 C8 C5 C6 175.5(8) . . . . ?
C3 C2 C1 C6 5.6(16) . . . . ?
N3 N2 C9 C8 -178.4(7) . . . . ?
C7 C8 C9 N2 179.9(8) . . . . ?
C5 C8 C9 N2 5.0(13) . . . . ?
C5 C4 C3 C2 -4.2(15) . . . . ?
C1 C2 C3 C4 -1.0(16) . . . . ?
C2 C1 C6 N1 179.5(9) . . . . ?
C2 C1 C6 C5 -5.5(15) . . . . ?
C7 N1 C6 C1 175.6(10) . . . . ?
C7 N1 C6 C5 -0.1(10) . . . . ?
C4 C5 C6 C1 0.6(13) . . . . ?
C8 C5 C6 C1 -175.9(9) . . . . ?
C4 C5 C6 N1 176.5(7) . . . . ?
C8 C5 C6 N1 0.0(9) . . . . ?
C16 N4 C17 C18 -2.7(9) . . . . ?
C15 C18 C17 N4 3.1(9) . . . . ?
C19 C18 C17 N4 -178.4(7) . . . . ?
C23 C24 C27 C28 1.3(18) . . . . ?
C25 C24 C27 C28 -177.2(8) . . . . ?
C23 C24 C27 C26 179.2(11) . . . . ?
C25 C24 C27 C26 0.7(10) . . . . ?
C12 C13 C14 C15 -2.7(15) . . . . ?
C16 C15 C14 C13 1.3(12) . . . . ?
C18 C15 C14 C13 177.7(9) . . . . ?
C25 N7 C26 C27 -1.1(12) . . . . ?
C28 C27 C26 N7 178.3(8) . . . . ?
C24 C27 C26 N7 0.2(11) . . . . ?
C26 N7 C25 C20 -178.4(12) . . . . ?
C26 N7 C25 C24 1.5(11) . . . . ?
C27 C24 C25 C20 178.5(11) . . . . ?
C23 C24 C25 C20 -0.3(15) . . . . ?
C27 C24 C25 N7 -1.3(10) . . . . ?
C23 C24 C25 N7 179.9(8) . . . . ?
N9 N8 C28 C27 179.6(7) . . . . ?
C26 C27 C28 N8 179.8(8) . . . . ?
C24 C27 C28 N8 -2.7(14) . . . . ?
C17 N4 C16 C11 178.9(9) . . . . ?
C17 N4 C16 C15 1.2(10) . . . . ?
C14 C15 C16 N4 178.2(7) . . . . ?
C18 C15 C16 N4 0.8(9) . . . . ?
C14 C15 C16 C11 0.4(12) . . . . ?
C18 C15 C16 C11 -177.1(8) . . . . ?
C27 C24 C23 C22 -177.9(10) . . . . ?
C25 C24 C23 C22 0.5(14) . . . . ?
N6 N5 C19 C18 -179.8(7) . . . . ?
C17 C18 C19 N5 -165.3(8) . . . . ?
C15 C18 C19 N5 12.9(14) . . . . ?
N4 C16 C11 C12 -178.0(9) . . . . ?
C15 C16 C11 C12 -0.6(14) . . . . ?
C16 C11 C12 C13 -0.8(15) . . . . ?
C14 C13 C12 C11 2.6(17) . . . . ?
N7 C25 C20 C21 178.1(12) . . . . ?
C24 C25 C20 C21 -2(2) . . . . ?
C25 C20 C21 C22 4(2) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C24 C23 C22 C21 1.2(16) . . . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.058



# start Validation Reply Form
_vrf_PLAT609_GUA_IND_H2PO4       
;
PROBLEM: SQUEEZE or MASK Info missing, given ABIN Record           ! Check 
RESPONSE: A solvent mask was calculated and 452 electrons were 
found in a volume of 1114\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 10.925[H2O] per Formula Unit 
which account for 437 electrons per unit cell.
;
_vrf_PLAT340_GUA_IND_H2PO4       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01415 Ang.  
RESPONSE: ...
;
# end Validation Reply Form


