# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_KKS_PN_2_208_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2358745'
loop_
_audit_author_name
_audit_author_address
Pushpendra
;IIT Roorkee
India
;
_audit_update_record             
;
2024-05-28 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            Organic
_chemical_melting_point          ?
_chemical_formula_moiety         'C17.99 H18 N4 O3 S'
_chemical_formula_sum            'C17.99 H18 N4 O3 S'
_chemical_formula_weight         370.09

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.9321(10)
_cell_length_b                   7.3574(10)
_cell_length_c                   18.068(3)
_cell_angle_alpha                95.580(9)
_cell_angle_beta                 97.514(9)
_cell_angle_gamma                111.201(9)
_cell_volume                     841.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1964
_cell_measurement_theta_min      2.0319
_cell_measurement_theta_max      24.9122

_exptl_crystal_description       Plate
_exptl_crystal_colour            'lusterous intense red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.220
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST photon III C7'
_diffrn_measurement_method       '\ f and \ w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25481
_diffrn_reflns_av_unetI/netI     0.1206
_diffrn_reflns_av_R_equivalents  0.1602
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         25.148
_diffrn_reflns_theta_full        25.148
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2978
_reflns_number_gt                1769
_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       
"Bruker APEX4 v2022.1-0'(Bruker AXS Inc., 2022)"
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2029)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2029)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_publication_material  "APEX4 v2022.1-0'(Bruker AXS Inc., 2022)"
_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)+(0.0434P)²+2.3445P] 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         2978
_refine_ls_number_parameters     347
_refine_ls_number_restraints     616
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2026
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      0.995
_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
S1 S 0.1695(3) 0.7315(2) 0.54595(8) 0.0337(4) Uani 0.87 1 d D U P A 1
O1 O 0.2171(6) 0.4665(6) 0.3158(2) 0.0413(9) Uani 1 1 d . U . . .
H1 H 0.230508 0.519428 0.360545 0.062 Uiso 1 1 calc R U . . .
O2 O 0.4039(7) 1.1885(6) 0.8797(2) 0.0358(9) Uani 0.87 1 d D U P A 1
O3 O 0.0874(7) 1.0104(6) 0.8225(2) 0.0380(10) Uani 0.87 1 d D U P A 1
N1 N 0.4073(7) 0.6673(6) 0.4484(2) 0.0324(11) Uani 1 1 d D . . . .
N2 N 0.5763(9) 0.8545(8) 0.5713(3) 0.0305(8) Uani 0.87 1 d D U P A 1
N3 N 0.2783(8) 1.0781(8) 0.8241(3) 0.0323(8) Uani 0.87 1 d D U P A 1
N4 N 0.6270(7) 0.3696(6) 0.1360(2) 0.0303(8) Uani 1 1 d . U . . .
C1 C 0.5175(10) 0.9202(13) 0.6367(4) 0.0299(7) Uani 0.87 1 d D U P A 1
C2 C 0.3011(10) 0.8672(10) 0.6338(3) 0.0305(7) Uani 0.87 1 d D U P A 1
C3 C 0.2167(10) 0.9140(8) 0.6951(3) 0.0306(7) Uani 0.87 1 d D U P A 1
H3 H 0.069271 0.871275 0.693501 0.037 Uiso 0.87 1 calc R U P A 1
C4 C 0.3599(13) 1.026(2) 0.7586(4) 0.0307(7) Uani 0.87 1 d D U P A 1
C5 C 0.5763(10) 1.0863(8) 0.7634(3) 0.0313(8) Uani 0.87 1 d D U P A 1
H5 H 0.668320 1.163146 0.808488 0.038 Uiso 0.87 1 calc R U P A 1
C6 C 0.6572(10) 1.0339(8) 0.7026(3) 0.0306(8) Uani 0.87 1 d D U P A 1
H6 H 0.804819 1.074048 0.705312 0.037 Uiso 0.87 1 calc R U P A 1
C7 C 0.4082(12) 0.757(2) 0.5212(4) 0.0311(8) Uani 0.87 1 d D U P A 1
C8 C 0.5846(9) 0.6827(7) 0.4278(3) 0.0312(13) Uani 1 1 d . . . . .
H8 H 0.712357 0.751775 0.462485 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5914(8) 0.5979(7) 0.3542(3) 0.0303(9) Uani 1 1 d . U . . .
C10 C 0.7834(8) 0.6170(7) 0.3335(3) 0.0312(9) Uani 1 1 d . U . . .
H10 H 0.908653 0.683985 0.369612 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7979(9) 0.5424(7) 0.2627(3) 0.0305(9) Uani 1 1 d . U . . .
H11 H 0.931783 0.557454 0.250773 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6126(8) 0.4421(7) 0.2071(3) 0.0299(8) Uani 1 1 d . U . . .
C13 C 0.4186(8) 0.4193(7) 0.2271(3) 0.0309(9) Uani 1 1 d . U . . .
H13 H 0.292966 0.351591 0.191209 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4083(9) 0.4948(7) 0.2989(3) 0.0309(9) Uani 1 1 d . U . . .
C15 C 0.8266(8) 0.3796(7) 0.1153(3) 0.0326(10) Uani 1 1 d . U . . .
H15A H 0.798968 0.271156 0.073421 0.039 Uiso 1 1 calc R U . . .
H15B H 0.914087 0.358997 0.159037 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9488(9) 0.5744(7) 0.0911(3) 0.0364(12) Uani 1 1 d . U . . .
H16A H 0.866501 0.592564 0.046045 0.055 Uiso 1 1 calc R U . . .
H16B H 1.082668 0.573524 0.079448 0.055 Uiso 1 1 calc R U . . .
H16C H 0.976116 0.682759 0.132105 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4502(8) 0.3137(7) 0.0733(3) 0.0311(10) Uani 1 1 d . U . . .
H17A H 0.506096 0.346875 0.026529 0.037 Uiso 1 1 calc R U . . .
H17B H 0.365414 0.393633 0.083184 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3059(8) 0.0951(7) 0.0598(3) 0.0341(12) Uani 1 1 d . U . . .
H18A H 0.199525 0.067298 0.014287 0.051 Uiso 1 1 calc R U . . .
H18B H 0.236421 0.063996 0.103371 0.051 Uiso 1 1 calc R U . . .
H18C H 0.389511 0.014081 0.052939 0.051 Uiso 1 1 calc R U . . .
S1A S 0.6531(18) 0.8853(17) 0.5895(6) 0.0310(8) Uani 0.128(3) 1 d D U P A 2
O2A O 0.230(4) 1.086(4) 0.8588(15) 0.0355(16) Uani 0.128(3) 1 d D U P A 2
O3A O 0.565(4) 1.207(4) 0.8621(13) 0.0330(16) Uani 0.128(3) 1 d D U P A 2
N2A N 0.264(4) 0.776(5) 0.5330(13) 0.0317(8) Uani 0.128(3) 1 d D U P A 2
N3A N 0.386(4) 1.105(5) 0.8297(12) 0.0322(9) Uani 0.128(3) 1 d D U P A 2
C1A C 0.285(4) 0.846(7) 0.6094(14) 0.0311(7) Uani 0.128(3) 1 d D U P A 2
C2A C 0.492(4) 0.931(9) 0.6474(17) 0.0305(8) Uani 0.128(3) 1 d D U P A 2
C3A C 0.533(4) 1.022(5) 0.7222(13) 0.0307(8) Uani 0.128(3) 1 d D U P A 2
H3A H 0.671100 1.086232 0.750527 0.037 Uiso 0.128(3) 1 calc R U P A 2
C4A C 0.355(5) 1.012(14) 0.752(2) 0.0312(8) Uani 0.128(3) 1 d D U P A 2
C5A C 0.154(5) 0.952(6) 0.7107(14) 0.0310(10) Uani 0.128(3) 1 d D U P A 2
H5A H 0.046261 0.973429 0.733216 0.037 Uiso 0.128(3) 1 calc R U P A 2
C6A C 0.110(4) 0.860(5) 0.6368(14) 0.0315(8) Uani 0.128(3) 1 d D U P A 2
H6A H -0.027142 0.809551 0.607031 0.038 Uiso 0.128(3) 1 calc R U P A 2
C7A C 0.438(5) 0.762(13) 0.521(2) 0.0315(8) Uani 0.128(3) 1 d D U P A 2


_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
S1 C7 1.721(8) . ?
S1 C2 1.733(5) . ?
O1 C14 1.347(6) . ?
O1 H1 0.8400 . ?
O2 N3 1.236(6) . ?
O3 N3 1.229(6) . ?
N1 C8 1.299(6) . ?
N1 C7A 1.384(16) . ?
N1 C7 1.410(6) . ?
N2 C7 1.298(8) . ?
N2 C1 1.397(7) . ?
N3 C4 1.453(7) . ?
N4 C12 1.372(6) . ?
N4 C15 1.458(6) . ?
N4 C17 1.462(6) . ?
C1 C2 1.399(8) . ?
C1 C6 1.406(8) . ?
C2 C3 1.389(8) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(10) . ?
C5 C6 1.380(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.428(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(7) . ?
C9 C14 1.417(7) . ?
C10 C11 1.372(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.428(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(7) . ?
C13 C14 1.383(7) . ?
C13 H13 0.9500 . ?
C15 C16 1.518(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.531(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S1A C7A 1.70(2) . ?
S1A C2A 1.723(17) . ?
O2A N3A 1.232(18) . ?
O3A N3A 1.222(18) . ?
N2A C7A 1.29(2) . ?
N2A C1A 1.396(19) . ?
N3A C4A 1.453(18) . ?
C1A C2A 1.390(18) . ?
C1A C6A 1.397(19) . ?
C2A C3A 1.394(19) . ?
C3A C4A 1.39(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.38(2) . ?
C5A C6A 1.38(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 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
C7 S1 C2 89.0(3) . . ?
C14 O1 H1 109.5 . . ?
C8 N1 C7A 111.6(13) . . ?
C8 N1 C7 119.5(5) . . ?
C7 N2 C1 108.9(6) . . ?
O3 N3 O2 122.3(5) . . ?
O3 N3 C4 119.0(5) . . ?
O2 N3 C4 118.7(6) . . ?
C12 N4 C15 122.4(4) . . ?
C12 N4 C17 120.9(4) . . ?
C15 N4 C17 115.7(4) . . ?
N2 C1 C2 115.5(5) . . ?
N2 C1 C6 125.2(6) . . ?
C2 C1 C6 119.2(6) . . ?
C3 C2 C1 122.6(5) . . ?
C3 C2 S1 128.4(5) . . ?
C1 C2 S1 108.9(4) . . ?
C4 C3 C2 116.0(6) . . ?
C4 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
C3 C4 C5 123.3(6) . . ?
C3 C4 N3 117.8(7) . . ?
C5 C4 N3 118.8(6) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 118.9(6) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N2 C7 N1 124.7(6) . . ?
N2 C7 S1 117.6(4) . . ?
N1 C7 S1 117.8(5) . . ?
N1 C8 C9 121.4(5) . . ?
N1 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C14 117.0(4) . . ?
C10 C9 C8 120.2(5) . . ?
C14 C9 C8 122.7(5) . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N4 C12 C13 121.4(5) . . ?
N4 C12 C11 120.3(5) . . ?
C13 C12 C11 118.3(5) . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O1 C14 C13 118.0(5) . . ?
O1 C14 C9 120.1(4) . . ?
C13 C14 C9 121.9(5) . . ?
N4 C15 C16 113.4(4) . . ?
N4 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N4 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 114.5(4) . . ?
N4 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
N4 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7A S1A C2A 89.0(11) . . ?
C7A N2A C1A 108.6(19) . . ?
O3A N3A O2A 123(2) . . ?
O3A N3A C4A 119(2) . . ?
O2A N3A C4A 118(2) . . ?
C2A C1A N2A 114.0(18) . . ?
C2A C1A C6A 125.8(18) . . ?
N2A C1A C6A 119(2) . . ?
C1A C2A C3A 118.9(18) . . ?
C1A C2A S1A 109.1(15) . . ?
C3A C2A S1A 131.9(18) . . ?
C4A C3A C2A 114.7(19) . . ?
C4A C3A H3A 122.6 . . ?
C2A C3A H3A 122.6 . . ?
C5A C4A C3A 125(2) . . ?
C5A C4A N3A 116(2) . . ?
C3A C4A N3A 118(2) . . ?
C6A C5A C4A 120(2) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 114(2) . . ?
C5A C6A H6A 122.9 . . ?
C1A C6A H6A 122.9 . . ?
N2A C7A N1 108.4(18) . . ?
N2A C7A S1A 116.9(17) . . ?
N1 C7A S1A 134.1(19) . . ?

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
C7 N2 C1 C2 0.4(12) . . . . ?
C7 N2 C1 C6 -179.0(10) . . . . ?
N2 C1 C2 C3 177.3(7) . . . . ?
C6 C1 C2 C3 -3.3(12) . . . . ?
N2 C1 C2 S1 -0.2(10) . . . . ?
C6 C1 C2 S1 179.2(6) . . . . ?
C7 S1 C2 C3 -177.3(8) . . . . ?
C7 S1 C2 C1 0.0(8) . . . . ?
C1 C2 C3 C4 3.5(12) . . . . ?
S1 C2 C3 C4 -179.6(8) . . . . ?
C2 C3 C4 C5 -1.9(17) . . . . ?
C2 C3 C4 N3 -179.8(9) . . . . ?
O3 N3 C4 C3 4.6(15) . . . . ?
O2 N3 C4 C3 -175.7(8) . . . . ?
O3 N3 C4 C5 -173.4(9) . . . . ?
O2 N3 C4 C5 6.4(16) . . . . ?
C3 C4 C5 C6 0.3(17) . . . . ?
N3 C4 C5 C6 178.1(8) . . . . ?
C4 C5 C6 C1 0.0(12) . . . . ?
N2 C1 C6 C5 -179.2(7) . . . . ?
C2 C1 C6 C5 1.5(11) . . . . ?
C1 N2 C7 N1 -179.5(11) . . . . ?
C1 N2 C7 S1 -0.4(13) . . . . ?
C8 N1 C7 N2 -0.7(17) . . . . ?
C8 N1 C7 S1 -179.8(6) . . . . ?
C2 S1 C7 N2 0.3(11) . . . . ?
C2 S1 C7 N1 179.5(10) . . . . ?
C7A N1 C8 C9 -179(5) . . . . ?
C7 N1 C8 C9 -178.8(8) . . . . ?
N1 C8 C9 C10 179.8(5) . . . . ?
N1 C8 C9 C14 0.8(8) . . . . ?
C14 C9 C10 C11 0.8(7) . . . . ?
C8 C9 C10 C11 -178.3(5) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C15 N4 C12 C13 -175.7(4) . . . . ?
C17 N4 C12 C13 16.5(7) . . . . ?
C15 N4 C12 C11 3.9(7) . . . . ?
C17 N4 C12 C11 -163.9(4) . . . . ?
C10 C11 C12 N4 179.2(4) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
N4 C12 C13 C14 -179.6(5) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 O1 -179.1(5) . . . . ?
C12 C13 C14 C9 0.4(8) . . . . ?
C10 C9 C14 O1 178.3(5) . . . . ?
C8 C9 C14 O1 -2.7(7) . . . . ?
C10 C9 C14 C13 -1.2(7) . . . . ?
C8 C9 C14 C13 177.8(5) . . . . ?
C12 N4 C15 C16 -84.9(6) . . . . ?
C17 N4 C15 C16 83.5(5) . . . . ?
C12 N4 C17 C18 -93.9(6) . . . . ?
C15 N4 C17 C18 97.5(5) . . . . ?
C7A N2A C1A C2A 16(7) . . . . ?
C7A N2A C1A C6A -175(6) . . . . ?
N2A C1A C2A C3A 174(5) . . . . ?
C6A C1A C2A C3A 7(9) . . . . ?
N2A C1A C2A S1A -9(6) . . . . ?
C6A C1A C2A S1A -177(4) . . . . ?
C7A S1A C2A C1A 0(6) . . . . ?
C7A S1A C2A C3A 176(7) . . . . ?
C1A C2A C3A C4A 2(9) . . . . ?
S1A C2A C3A C4A -173(7) . . . . ?
C2A C3A C4A C5A -12(12) . . . . ?
C2A C3A C4A N3A -179(6) . . . . ?
O3A N3A C4A C5A -161(6) . . . . ?
O2A N3A C4A C5A 16(10) . . . . ?
O3A N3A C4A C3A 8(10) . . . . ?
O2A N3A C4A C3A -175(6) . . . . ?
C3A C4A C5A C6A 13(12) . . . . ?
N3A C4A C5A C6A -179(5) . . . . ?
C4A C5A C6A C1A -3(8) . . . . ?
C2A C1A C6A C5A -6(7) . . . . ?
N2A C1A C6A C5A -173(4) . . . . ?
C1A N2A C7A N1 172(6) . . . . ?
C1A N2A C7A S1A -16(8) . . . . ?
C8 N1 C7A N2A 167(5) . . . . ?
C8 N1 C7A S1A -2(11) . . . . ?
C2A S1A C7A N2A 10(7) . . . . ?
C2A S1A C7A N1 179(10) . . . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.072



