# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2210803'
loop_
_audit_author_name
_audit_author_address
'PROF DHRUBAJYOTI PROF DHRUBAJYOTI MAJUMDAR'
;TAMRALIPTA MAHAVIDYALAYA
India
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-12-01 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         ?
_chemical_formula_sum            'C42 H42 Cd4 N6 O12 S2'
_chemical_formula_weight         1336.58

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.758(6)
_cell_length_b                   11.022(3)
_cell_length_c                   21.396(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4895(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    193807
_cell_measurement_theta_min      0.952
_cell_measurement_theta_max      26.548

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   0.685
_exptl_transmission_factor_max   0.692
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.863
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            182284
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         26.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5095
_reflns_number_gt                3924
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0082P)²+59.0182P] 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         5095
_refine_ls_number_parameters     301
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_restrained_S_all      1.195
_refine_ls_shift/su_max          0.001
_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
Cd1 Cd 0.55798(3) 0.72122(6) 0.81582(3) 0.0523(2) Uani 1 1 d . . . . .
Cd02 Cd 0.61028(4) 0.62270(7) 0.66761(4) 0.0593(2) Uani 1 1 d . . . . .
S1 S 0.6836(3) 0.8502(6) 0.48697(19) 0.149(2) Uani 1 1 d . . . . .
O2 O 0.4462(3) 0.7847(5) 0.7873(3) 0.0532(15) Uani 1 1 d . . . . .
O3 O 0.6401(3) 0.6207(6) 0.7674(3) 0.0593(17) Uani 1 1 d . . . . .
O1 O 0.4018(4) 0.9277(7) 0.6975(5) 0.082(2) Uani 1 1 d . . . . .
O6 O 0.5056(4) 0.5487(7) 0.6799(5) 0.104(3) Uani 1 1 d . . . . .
O5 O 0.5714(5) 0.4278(8) 0.6425(7) 0.133(4) Uani 1 1 d . U . . .
N2 N 0.6194(5) 0.6565(13) 0.9006(5) 0.101(4) Uani 1 1 d . . . . .
N1 N 0.5063(5) 0.7867(12) 0.9081(5) 0.096(4) Uani 1 1 d . . . . .
N3 N 0.6559(5) 0.7048(11) 0.5870(5) 0.097(3) Uani 1 1 d . . . . .
C7 C 0.4300(4) 0.9005(8) 0.8013(6) 0.062(3) Uani 1 1 d . . . . .
C17 C 0.6753(5) 0.5301(9) 0.7869(6) 0.064(3) Uani 1 1 d . . . . .
O4 O 0.7048(5) 0.5045(11) 0.6839(5) 0.120(4) Uani 1 1 d . . . . .
C20 C 0.5177(6) 0.4480(11) 0.6621(7) 0.082(4) Uani 1 1 d . U . . .
C12 C 0.6826(6) 0.4955(12) 0.8506(7) 0.082(4) Uani 1 1 d . . . . .
C6 C 0.4383(6) 0.9450(12) 0.8630(7) 0.089(4) Uani 1 1 d . . . . .
C2 C 0.4061(5) 0.9775(9) 0.7558(7) 0.075(4) Uani 1 1 d . . . . .
C11 C 0.6564(6) 0.5642(16) 0.9018(7) 0.100(5) Uani 1 1 d . . . . .
H11 H 0.668132 0.537402 0.941411 0.120 Uiso 1 1 calc R U . . .
C8 C 0.4687(6) 0.8759(17) 0.9127(7) 0.114(6) Uani 1 1 d . . . . .
H8 H 0.459214 0.900785 0.953202 0.137 Uiso 1 1 calc R U . . .
C14 C 0.7467(9) 0.3219(13) 0.8192(13) 0.155(11) Uani 1 1 d . . . . .
H14 H 0.768835 0.251437 0.829733 0.186 Uiso 1 1 calc R U . . .
C22 C 0.6662(7) 0.7640(14) 0.5444(6) 0.094(4) Uani 1 1 d . . . . .
C15 C 0.7423(7) 0.3563(14) 0.7602(10) 0.129(7) Uani 1 1 d . . . . .
H15 H 0.761696 0.308668 0.729671 0.155 Uiso 1 1 calc R U . . .
C16 C 0.7101(5) 0.4602(11) 0.7422(8) 0.088(4) Uani 1 1 d . . . . .
C21 C 0.4693(6) 0.3485(11) 0.6657(9) 0.120(6) Uani 1 1 d . U . . .
H21A H 0.489781 0.275554 0.680115 0.181 Uiso 1 1 calc R U . . .
H21B H 0.451076 0.334777 0.625091 0.181 Uiso 1 1 calc R U . . .
H21C H 0.435705 0.370907 0.694371 0.181 Uiso 1 1 calc R U . . .
C13 C 0.7190(7) 0.3891(14) 0.8635(9) 0.119(7) Uani 1 1 d . . . . .
H13 H 0.723670 0.365220 0.904968 0.143 Uiso 1 1 calc R U . . .
C5 C 0.4171(7) 1.0656(14) 0.8760(9) 0.122(5) Uani 1 1 d . . . . .
H5 H 0.421734 1.097853 0.915932 0.147 Uiso 1 1 calc R U . . .
C3 C 0.3863(7) 1.0945(10) 0.7703(10) 0.119(5) Uani 1 1 d . . . . .
H3 H 0.370814 1.144243 0.738569 0.142 Uiso 1 1 calc R U . . .
C19 C 0.7397(7) 0.4414(16) 0.6343(8) 0.140(7) Uani 1 1 d . . . . .
H19A H 0.723918 0.359793 0.630843 0.210 Uiso 1 1 calc R U . . .
H19B H 0.784797 0.439921 0.644111 0.210 Uiso 1 1 calc R U . . .
H19C H 0.733236 0.483039 0.595401 0.210 Uiso 1 1 calc R U . . .
C1 C 0.3824(7) 1.0082(13) 0.6476(8) 0.122(6) Uani 1 1 d . . . . .
H1A H 0.408373 1.080172 0.648649 0.183 Uiso 1 1 calc R U . . .
H1B H 0.337894 1.029775 0.652981 0.183 Uiso 1 1 calc R U . . .
H1C H 0.387866 0.968075 0.608174 0.183 Uiso 1 1 calc R U . . .
C9 C 0.5231(8) 0.708(2) 0.9692(6) 0.181(9) Uani 1 1 d . U . . .
H9A H 0.507616 0.625273 0.966193 0.217 Uiso 1 1 calc R U . . .
H9B H 0.507335 0.745384 1.007274 0.217 Uiso 1 1 calc R U . . .
C4 C 0.3889(10) 1.1364(15) 0.8275(12) 0.156(8) Uani 1 1 d . . . . .
H4 H 0.372175 1.212721 0.836456 0.187 Uiso 1 1 calc R U . . .
C10 C 0.6021(9) 0.717(2) 0.9627(7) 0.175(9) Uani 1 1 d . U . . .
H10A H 0.615793 0.801286 0.962683 0.210 Uiso 1 1 calc R U . . .
H10B H 0.622889 0.675624 0.997152 0.210 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
Cd1 O3 2.282(6) . ?
Cd1 O6 2.316(8) 3_656 ?
Cd1 O2 2.316(6) 3_656 ?
Cd1 N2 2.329(11) . ?
Cd1 N1 2.359(10) . ?
Cd1 O1 2.440(8) 3_656 ?
Cd1 O2 2.499(6) . ?
Cd02 N3 2.166(11) . ?
Cd02 O3 2.224(7) . ?
Cd02 O6 2.337(9) . ?
Cd02 O2 2.344(6) 3_656 ?
Cd02 O5 2.356(9) . ?
Cd02 O4 2.381(9) . ?
Cd02 C20 2.723(13) . ?
S1 C22 1.594(15) . ?
O2 C7 1.353(11) . ?
O3 C17 1.306(11) . ?
O1 C2 1.366(15) . ?
O1 C1 1.446(14) . ?
O6 C20 1.201(13) . ?
O5 C20 1.212(14) . ?
N2 C11 1.276(18) . ?
N2 C10 1.529(18) . ?
N1 C8 1.259(18) . ?
N1 C9 1.61(2) . ?
N3 C22 1.142(16) . ?
C7 C2 1.383(16) . ?
C7 C6 1.418(17) . ?
C17 C12 1.423(16) . ?
C17 C16 1.424(16) . ?
O4 C16 1.343(17) . ?
O4 C19 1.461(15) . ?
C20 C21 1.490(16) . ?
C12 C13 1.422(17) . ?
C12 C11 1.44(2) . ?
C6 C5 1.428(17) . ?
C6 C8 1.45(2) . ?
C2 C3 1.388(15) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C14 C15 1.32(3) . ?
C14 C13 1.33(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(18) . ?
C15 H15 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13 0.9300 . ?
C5 C4 1.42(3) . ?
C5 H5 0.9300 . ?
C3 C4 1.31(3) . ?
C3 H3 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 C10 1.65(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 H4 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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 Cd1 O6 92.5(3) . 3_656 ?
O3 Cd1 O2 75.1(2) . 3_656 ?
O6 Cd1 O2 105.3(3) 3_656 3_656 ?
O3 Cd1 N2 78.2(3) . . ?
O6 Cd1 N2 91.7(4) 3_656 . ?
O2 Cd1 N2 148.8(3) 3_656 . ?
O3 Cd1 N1 150.2(3) . . ?
O6 Cd1 N1 87.7(4) 3_656 . ?
O2 Cd1 N1 133.4(3) 3_656 . ?
N2 Cd1 N1 72.0(4) . . ?
O3 Cd1 O1 98.3(3) . 3_656 ?
O6 Cd1 O1 164.8(3) 3_656 3_656 ?
O2 Cd1 O1 67.6(3) 3_656 3_656 ?
N2 Cd1 O1 100.9(4) . 3_656 ?
N1 Cd1 O1 88.2(4) . 3_656 ?
O3 Cd1 O2 136.0(2) . . ?
O6 Cd1 O2 73.2(3) 3_656 . ?
O2 Cd1 O2 69.4(3) 3_656 . ?
N2 Cd1 O2 141.6(3) . . ?
N1 Cd1 O2 72.3(3) . . ?
O1 Cd1 O2 91.6(2) 3_656 . ?
N3 Cd02 O3 130.3(4) . . ?
N3 Cd02 O6 130.0(4) . . ?
O3 Cd02 O6 98.5(3) . . ?
N3 Cd02 O2 103.2(4) . 3_656 ?
O3 Cd02 O2 75.6(2) . 3_656 ?
O6 Cd02 O2 75.8(2) . 3_656 ?
N3 Cd02 O5 110.4(5) . . ?
O3 Cd02 O5 107.8(4) . . ?
O6 Cd02 O5 52.4(3) . . ?
O2 Cd02 O5 128.1(3) 3_656 . ?
N3 Cd02 O4 89.1(4) . . ?
O3 Cd02 O4 67.9(3) . . ?
O6 Cd02 O4 124.0(4) . . ?
O2 Cd02 O4 140.3(3) 3_656 . ?
O5 Cd02 O4 79.4(4) . . ?
N3 Cd02 C20 124.7(4) . . ?
O3 Cd02 C20 103.4(4) . . ?
O6 Cd02 C20 26.0(3) . . ?
O2 Cd02 C20 101.7(3) 3_656 . ?
O5 Cd02 C20 26.4(3) . . ?
O4 Cd02 C20 101.6(4) . . ?
C7 O2 Cd1 119.1(6) . 3_656 ?
C7 O2 Cd02 120.2(6) . 3_656 ?
Cd1 O2 Cd02 98.2(2) 3_656 3_656 ?
C7 O2 Cd1 116.2(5) . . ?
Cd1 O2 Cd1 100.5(2) 3_656 . ?
Cd02 O2 Cd1 98.7(2) 3_656 . ?
C17 O3 Cd02 118.0(7) . . ?
C17 O3 Cd1 130.2(7) . . ?
Cd02 O3 Cd1 102.9(2) . . ?
C2 O1 C1 116.5(11) . . ?
C2 O1 Cd1 117.4(6) . 3_656 ?
C1 O1 Cd1 125.6(9) . 3_656 ?
C20 O6 Cd1 153.0(10) . 3_656 ?
C20 O6 Cd02 95.2(8) . . ?
Cd1 O6 Cd02 104.3(3) 3_656 . ?
C20 O5 Cd02 93.9(8) . . ?
C11 N2 C10 118.2(13) . . ?
C11 N2 Cd1 126.1(10) . . ?
C10 N2 Cd1 114.4(9) . . ?
C8 N1 C9 119.4(12) . . ?
C8 N1 Cd1 125.9(11) . . ?
C9 N1 Cd1 114.7(8) . . ?
C22 N3 Cd02 163.1(13) . . ?
O2 C7 C2 120.9(10) . . ?
O2 C7 C6 120.1(11) . . ?
C2 C7 C6 119.0(11) . . ?
O3 C17 C12 124.7(11) . . ?
O3 C17 C16 118.9(11) . . ?
C12 C17 C16 116.4(11) . . ?
C16 O4 C19 117.4(12) . . ?
C16 O4 Cd02 113.7(7) . . ?
C19 O4 Cd02 124.3(9) . . ?
O6 C20 O5 118.2(12) . . ?
O6 C20 C21 121.5(13) . . ?
O5 C20 C21 120.3(12) . . ?
O6 C20 Cd02 58.7(7) . . ?
O5 C20 Cd02 59.7(7) . . ?
C21 C20 Cd02 174.0(11) . . ?
C13 C12 C17 117.6(15) . . ?
C13 C12 C11 119.1(14) . . ?
C17 C12 C11 123.3(11) . . ?
C7 C6 C5 117.8(15) . . ?
C7 C6 C8 123.6(11) . . ?
C5 C6 C8 118.6(14) . . ?
O1 C2 C7 114.7(9) . . ?
O1 C2 C3 123.9(14) . . ?
C7 C2 C3 121.3(15) . . ?
N2 C11 C12 129.2(12) . . ?
N2 C11 H11 115.4 . . ?
C12 C11 H11 115.4 . . ?
N1 C8 C6 128.4(13) . . ?
N1 C8 H8 115.8 . . ?
C6 C8 H8 115.8 . . ?
C15 C14 C13 119.3(15) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N3 C22 S1 176.9(14) . . ?
C14 C15 C16 122.6(18) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
O4 C16 C15 126.9(15) . . ?
O4 C16 C17 112.7(10) . . ?
C15 C16 C17 120.4(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C13 C12 123.3(18) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C4 C5 C6 119.6(16) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C4 C3 C2 121.6(18) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C9 C10 96.5(14) . . ?
N1 C9 H9A 112.4 . . ?
C10 C9 H9A 112.4 . . ?
N1 C9 H9B 112.4 . . ?
C10 C9 H9B 112.4 . . ?
H9A C9 H9B 110.0 . . ?
C3 C4 C5 120.3(15) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N2 C10 C9 106.3(14) . . ?
N2 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
N2 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?

_refine_diff_density_max         0.743
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2210804'
loop_
_audit_author_name
_audit_author_address
'PROF DHRUBAJYOTI PROF DHRUBAJYOTI MAJUMDAR'
;TAMRALIPTA MAHAVIDYALAYA
India
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2022-12-01 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         ?
_chemical_formula_sum            'C44 H46 Cd4 N6 O12 S2 '
_chemical_formula_weight         1364.63

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'
Cd Cd -0.8075 1.2024 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.758(6)
_cell_length_b                   11.022(3)
_cell_length_c                   21.396(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4895(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    193807
_cell_measurement_theta_min      0.952
_cell_measurement_theta_max      26.548

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   0.682
_exptl_transmission_factor_max   0.696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.865
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            182284
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         26.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5095
_reflns_number_gt                3924
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+59.8503P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5095
_refine_ls_number_parameters     311
_refine_ls_number_restraints     317
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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
Cd1 Cd 0.55799(3) 0.72121(6) 0.81582(3) 0.0527(2) Uani 1 1 d . . . . .
Cd02 Cd 0.61027(4) 0.62269(7) 0.66762(4) 0.0597(2) Uani 1 1 d . . . . .
S1 S 0.6835(3) 0.8503(6) 0.48689(18) 0.150(2) Uani 1 1 d . . . . .
O2 O 0.4462(3) 0.7849(5) 0.7874(3) 0.0538(15) Uani 1 1 d . . . . .
O3 O 0.6400(3) 0.6207(6) 0.7675(3) 0.0608(17) Uani 1 1 d . . . . .
O1 O 0.4018(4) 0.9277(7) 0.6971(4) 0.082(2) Uani 1 1 d . . . . .
O6 O 0.5056(4) 0.5486(7) 0.6798(5) 0.102(3) Uani 1 1 d . . . . .
O5 O 0.5715(5) 0.4280(8) 0.6425(6) 0.130(4) Uani 1 1 d . U . . .
N2 N 0.6192(5) 0.6564(12) 0.9006(5) 0.099(3) Uani 1 1 d . . . . .
N1 N 0.5058(5) 0.7881(12) 0.9071(5) 0.099(3) Uani 1 1 d . . . . .
N3 N 0.6558(5) 0.7045(11) 0.5872(5) 0.098(3) Uani 1 1 d . . . . .
C7 C 0.4300(4) 0.9007(8) 0.8015(6) 0.062(2) Uani 1 1 d . . . . .
C18 C 0.6752(5) 0.5298(8) 0.7872(5) 0.064(2) Uani 1 1 d . . . . .
O4 O 0.7048(4) 0.5044(10) 0.6836(5) 0.117(3) Uani 1 1 d . . . . .
C21 C 0.5178(6) 0.4480(10) 0.6619(7) 0.081(3) Uani 1 1 d . U . . .
C13 C 0.6822(5) 0.4963(12) 0.8512(7) 0.082(3) Uani 1 1 d . . . . .
C6 C 0.4385(6) 0.9453(11) 0.8628(7) 0.089(3) Uani 1 1 d . . . . .
C2 C 0.4061(5) 0.9773(9) 0.7556(7) 0.076(3) Uani 1 1 d . . . . .
C12 C 0.6563(6) 0.5645(14) 0.9022(7) 0.094(3) Uani 1 1 d . . . . .
H12 H 0.668100 0.538111 0.941843 0.113 Uiso 1 1 calc R U . . .
C8 C 0.4682(6) 0.8781(15) 0.9120(7) 0.104(4) Uani 1 1 d . . . . .
H8 H 0.458879 0.903450 0.952447 0.125 Uiso 1 1 calc R U . . .
C15 C 0.7461(8) 0.3228(13) 0.8205(10) 0.133(6) Uani 1 1 d . . . . .
H15 H 0.767843 0.252199 0.831496 0.160 Uiso 1 1 calc R U . . .
C22 C 0.6660(7) 0.7632(14) 0.5444(6) 0.095(4) Uani 1 1 d . . . . .
C16 C 0.7427(7) 0.3557(13) 0.7601(10) 0.126(5) Uani 1 1 d . . . . .
H16 H 0.762438 0.307702 0.729915 0.151 Uiso 1 1 calc R U . . .
C17 C 0.7103(5) 0.4604(11) 0.7420(8) 0.088(3) Uani 1 1 d . . . . .
C20 C 0.4692(6) 0.3484(11) 0.6654(8) 0.117(6) Uani 1 1 d . U . . .
H20A H 0.490808 0.272294 0.671292 0.175 Uiso 1 1 calc R U . . .
H20B H 0.444898 0.345974 0.627202 0.175 Uiso 1 1 calc R U . . .
H20C H 0.440610 0.362977 0.699828 0.175 Uiso 1 1 calc R U . . .
C14 C 0.7186(6) 0.3899(13) 0.8645(9) 0.115(5) Uani 1 1 d . . . . .
H14 H 0.723282 0.366282 0.906025 0.138 Uiso 1 1 calc R U . . .
C5 C 0.4173(7) 1.0646(14) 0.8765(9) 0.123(5) Uani 1 1 d . . . . .
H5 H 0.421667 1.095779 0.916642 0.147 Uiso 1 1 calc R U . . .
C3 C 0.3866(7) 1.0946(10) 0.7711(9) 0.118(5) Uani 1 1 d . . . . .
H3 H 0.371019 1.145216 0.739763 0.142 Uiso 1 1 calc R U . . .
C19 C 0.7397(7) 0.4422(16) 0.6339(7) 0.139(7) Uani 1 1 d . . . . .
H19A H 0.726225 0.358956 0.632074 0.209 Uiso 1 1 calc R U . . .
H19B H 0.785135 0.445768 0.642171 0.209 Uiso 1 1 calc R U . . .
H19C H 0.730784 0.480917 0.594632 0.209 Uiso 1 1 calc R U . . .
C1 C 0.3826(7) 1.0084(13) 0.6475(8) 0.120(5) Uani 1 1 d . . . . .
H1A H 0.409622 1.079013 0.647719 0.180 Uiso 1 1 calc R U . . .
H1B H 0.338540 1.032340 0.653578 0.180 Uiso 1 1 calc R U . . .
H1C H 0.386670 0.967512 0.608050 0.180 Uiso 1 1 calc R U . . .
C4 C 0.3895(10) 1.1356(14) 0.8288(11) 0.155(7) Uani 1 1 d . . . . .
H4 H 0.373100 1.212027 0.838229 0.186 Uiso 1 1 calc R U . . .
C11 C 0.6041(8) 0.715(2) 0.9630(7) 0.171(9) Uani 1 1 d . . . . .
H11A H 0.624233 0.794124 0.966376 0.206 Uiso 1 1 calc R U . . .
H11B H 0.618693 0.664456 0.997356 0.206 Uiso 1 1 calc R U . . .
C9 C 0.5311(9) 0.726(2) 0.9627(7) 0.169(9) Uani 1 1 d D . . . .
H9 H 0.532483 0.801454 0.986669 0.202 Uiso 1 1 calc R U . . .
C10 C 0.4847(15) 0.663(5) 1.013(2) 0.54(5) Uani 1 1 d D . . . .
H10A H 0.510055 0.627507 1.045266 0.815 Uiso 1 1 calc R U . . .
H10B H 0.456397 0.723143 1.030060 0.815 Uiso 1 1 calc R U . . .
H10C H 0.459668 0.601306 0.992384 0.815 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
Cd1 O3 2.279(6) . ?
Cd1 O6 2.317(8) 3_656 ?
Cd1 O2 2.319(6) 3_656 ?
Cd1 N2 2.327(10) . ?
Cd1 N1 2.352(10) . ?
Cd1 O1 2.440(8) 3_656 ?
Cd1 O2 2.500(6) . ?
Cd02 N3 2.160(11) . ?
Cd02 O3 2.223(7) . ?
Cd02 O6 2.336(9) . ?
Cd02 O2 2.344(6) 3_656 ?
Cd02 O5 2.354(9) . ?
Cd02 O4 2.382(9) . ?
Cd02 C21 2.722(12) . ?
S1 C22 1.601(15) . ?
O2 C7 1.354(10) . ?
O3 C18 1.311(10) . ?
O1 C2 1.369(15) . ?
O1 C1 1.442(13) . ?
O6 C21 1.201(12) . ?
O5 C21 1.210(14) . ?
N2 C12 1.273(17) . ?
N2 C11 1.516(18) . ?
N1 C8 1.267(17) . ?
N1 C9 1.471(19) . ?
N3 C22 1.142(15) . ?
C7 C2 1.386(16) . ?
C7 C6 1.413(16) . ?
C18 C13 1.426(16) . ?
C18 C17 1.433(16) . ?
O4 C17 1.344(17) . ?
O4 C19 1.458(14) . ?
C21 C20 1.492(16) . ?
C13 C14 1.423(16) . ?
C13 C12 1.429(19) . ?
C6 C5 1.417(17) . ?
C6 C8 1.43(2) . ?
C2 C3 1.394(15) . ?
C12 H12 0.9300 . ?
C8 H8 0.9300 . ?
C15 C14 1.33(2) . ?
C15 C16 1.34(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(17) . ?
C16 H16 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C14 H14 0.9300 . ?
C5 C4 1.41(2) . ?
C5 H5 0.9300 . ?
C3 C4 1.32(2) . ?
C3 H3 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 H4 0.9300 . ?
C11 C9 1.52(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 C10 1.594(18) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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 Cd1 O6 92.6(3) . 3_656 ?
O3 Cd1 O2 75.1(2) . 3_656 ?
O6 Cd1 O2 105.4(3) 3_656 3_656 ?
O3 Cd1 N2 78.3(3) . . ?
O6 Cd1 N2 91.6(4) 3_656 . ?
O2 Cd1 N2 148.8(3) 3_656 . ?
O3 Cd1 N1 150.8(3) . . ?
O6 Cd1 N1 87.8(4) 3_656 . ?
O2 Cd1 N1 132.8(3) 3_656 . ?
N2 Cd1 N1 72.6(4) . . ?
O3 Cd1 O1 98.4(3) . 3_656 ?
O6 Cd1 O1 164.8(3) 3_656 3_656 ?
O2 Cd1 O1 67.8(3) 3_656 3_656 ?
N2 Cd1 O1 100.8(4) . 3_656 ?
N1 Cd1 O1 87.7(4) . 3_656 ?
O3 Cd1 O2 136.0(2) . . ?
O6 Cd1 O2 73.2(2) 3_656 . ?
O2 Cd1 O2 69.4(3) 3_656 . ?
N2 Cd1 O2 141.5(3) . . ?
N1 Cd1 O2 71.7(3) . . ?
O1 Cd1 O2 91.6(2) 3_656 . ?
N3 Cd02 O3 130.4(4) . . ?
N3 Cd02 O6 129.9(4) . . ?
O3 Cd02 O6 98.5(3) . . ?
N3 Cd02 O2 103.1(4) . 3_656 ?
O3 Cd02 O2 75.6(2) . 3_656 ?
O6 Cd02 O2 75.9(2) . 3_656 ?
N3 Cd02 O5 110.4(4) . . ?
O3 Cd02 O5 107.8(4) . . ?
O6 Cd02 O5 52.3(3) . . ?
O2 Cd02 O5 128.2(3) 3_656 . ?
N3 Cd02 O4 89.0(4) . . ?
O3 Cd02 O4 68.2(3) . . ?
O6 Cd02 O4 124.0(4) . . ?
O2 Cd02 O4 140.4(3) 3_656 . ?
O5 Cd02 O4 79.4(4) . . ?
N3 Cd02 C21 124.6(4) . . ?
O3 Cd02 C21 103.4(3) . . ?
O6 Cd02 C21 26.1(3) . . ?
O2 Cd02 C21 101.9(3) 3_656 . ?
O5 Cd02 C21 26.3(3) . . ?
O4 Cd02 C21 101.6(4) . . ?
C7 O2 Cd1 119.2(6) . 3_656 ?
C7 O2 Cd02 120.2(6) . 3_656 ?
Cd1 O2 Cd02 98.1(2) 3_656 3_656 ?
C7 O2 Cd1 116.2(5) . . ?
Cd1 O2 Cd1 100.4(2) 3_656 . ?
Cd02 O2 Cd1 98.6(2) 3_656 . ?
C18 O3 Cd02 118.2(7) . . ?
C18 O3 Cd1 130.0(7) . . ?
Cd02 O3 Cd1 103.0(2) . . ?
C2 O1 C1 116.5(10) . . ?
C2 O1 Cd1 117.0(6) . 3_656 ?
C1 O1 Cd1 125.9(9) . 3_656 ?
C21 O6 Cd1 153.0(10) . 3_656 ?
C21 O6 Cd02 95.2(8) . . ?
Cd1 O6 Cd02 104.3(3) 3_656 . ?
C21 O5 Cd02 94.1(8) . . ?
C12 N2 C11 116.1(13) . . ?
C12 N2 Cd1 126.5(10) . . ?
C11 N2 Cd1 116.3(9) . . ?
C8 N1 C9 121.3(12) . . ?
C8 N1 Cd1 126.7(11) . . ?
C9 N1 Cd1 111.1(9) . . ?
C22 N3 Cd02 163.2(13) . . ?
O2 C7 C2 120.4(10) . . ?
O2 C7 C6 120.3(11) . . ?
C2 C7 C6 119.3(10) . . ?
O3 C18 C13 124.4(11) . . ?
O3 C18 C17 118.3(11) . . ?
C13 C18 C17 117.3(10) . . ?
C17 O4 C19 117.8(11) . . ?
C17 O4 Cd02 113.6(7) . . ?
C19 O4 Cd02 124.2(9) . . ?
O6 C21 O5 118.2(12) . . ?
O6 C21 C20 121.4(12) . . ?
O5 C21 C20 120.4(11) . . ?
O6 C21 Cd02 58.7(7) . . ?
O5 C21 Cd02 59.6(7) . . ?
C20 C21 Cd02 174.1(11) . . ?
C14 C13 C18 117.4(14) . . ?
C14 C13 C12 118.7(13) . . ?
C18 C13 C12 123.9(11) . . ?
C7 C6 C5 118.4(15) . . ?
C7 C6 C8 123.9(11) . . ?
C5 C6 C8 117.6(14) . . ?
O1 C2 C7 115.3(9) . . ?
O1 C2 C3 124.6(14) . . ?
C7 C2 C3 120.1(15) . . ?
N2 C12 C13 128.8(12) . . ?
N2 C12 H12 115.6 . . ?
C13 C12 H12 115.6 . . ?
N1 C8 C6 127.7(12) . . ?
N1 C8 H8 116.1 . . ?
C6 C8 H8 116.1 . . ?
C14 C15 C16 120.7(14) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
N3 C22 S1 176.4(14) . . ?
C15 C16 C17 121.2(17) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
O4 C17 C16 126.8(15) . . ?
O4 C17 C18 113.1(10) . . ?
C16 C17 C18 120.0(15) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C14 C13 123.0(16) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C4 C5 C6 119.6(16) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C4 C3 C2 121.8(17) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C4 C5 120.4(15) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N2 C11 C9 103.6(13) . . ?
N2 C11 H11A 111.0 . . ?
C9 C11 H11A 111.0 . . ?
N2 C11 H11B 111.0 . . ?
C9 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
N1 C9 C11 113.3(16) . . ?
N1 C9 C10 121.8(17) . . ?
C11 C9 C10 124.5(19) . . ?
N1 C9 H9 92.0 . . ?
C11 C9 H9 92.0 . . ?
C10 C9 H9 92.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.135

