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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2246724'
loop_
_audit_author_name
_audit_author_address
'Wang Xueyuan'
;Shanghai university of engineering and science 
China
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H21 Cd N3 O7 S'
_chemical_formula_weight         535.84

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.7573(6)
_cell_length_b                   11.5545(7)
_cell_length_c                   15.8209(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.604(2)
_cell_angle_gamma                90
_cell_volume                     2059.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30747
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.1

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.208
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30747
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.525
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_full        25.068
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3634
_reflns_number_gt                3029
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0306P)²+1.5076P] 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         3634
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Cd01 Cd 0.47230(2) 0.36491(2) 0.42597(2) 0.02654(10) Uani 1 1 d . . . . .
S1 S 0.42237(8) 0.34036(8) 0.19160(6) 0.0384(2) Uani 1 1 d . . . . .
O1 O 0.53740(19) 0.4289(2) 0.57537(14) 0.0359(6) Uani 1 1 d . . . . .
O2 O 0.5212(2) 0.2419(2) 0.56526(16) 0.0455(7) Uani 1 1 d . . . . .
O3 O 0.4213(2) 0.3987(2) 0.27327(15) 0.0400(6) Uani 1 1 d . . . . .
O4 O 0.3398(2) 0.3932(3) 0.11554(17) 0.0572(8) Uani 1 1 d . . . . .
O5 O 0.4682(2) 0.1746(2) 0.3761(2) 0.0503(7) Uani 1 1 d . . . . .
H5A H 0.4477 0.1313 0.4102 0.080(18) Uiso 1 1 d R . . . .
H5B H 0.4441 0.1666 0.3243 0.072(18) Uiso 1 1 d R . . . .
O6 O 0.6219(3) 0.0113(3) 0.5605(2) 0.0677(9) Uani 1 1 d . . . . .
H6A H 0.5933 0.0697 0.5564 0.09(2) Uiso 1 1 d R . . . .
H6B H 0.6826 0.0211 0.5901 0.10(2) Uiso 1 1 d R . . . .
O7 O 0.4095(2) 0.2157(2) 0.19702(18) 0.0519(7) Uani 1 1 d . . . . .
N1 N 0.2726(2) 0.3631(2) 0.41873(18) 0.0305(7) Uani 1 1 d . . . . .
N2 N 0.6709(2) 0.3773(2) 0.42644(18) 0.0281(6) Uani 1 1 d . . . . .
N3 N 0.8978(3) 0.4374(4) 0.1495(3) 0.0676(11) Uani 1 1 d . . . . .
H3A H 0.9408 0.3667 0.1346 0.101 Uiso 1 1 d R U . . .
C1 C 0.2268(3) 0.2807(3) 0.4574(2) 0.0388(9) Uani 1 1 d . . . . .
H1 H 0.2759 0.2203 0.4848 0.047 Uiso 1 1 calc R U . . .
C2 C 0.1103(3) 0.2798(3) 0.4591(2) 0.0385(9) Uani 1 1 d . . . . .
H2 H 0.0826 0.2192 0.4866 0.046 Uiso 1 1 calc R U . . .
C3 C 0.0342(3) 0.3687(3) 0.4202(2) 0.0245(7) Uani 1 1 d . . . . .
C4 C 0.0818(3) 0.4530(3) 0.3787(2) 0.0364(9) Uani 1 1 d . . . . .
H4 H 0.0345 0.5138 0.3500 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1993(3) 0.4476(3) 0.3797(2) 0.0378(9) Uani 1 1 d . . . . .
H5 H 0.2290 0.5061 0.3516 0.045 Uiso 1 1 calc R U . . .
C01 C 0.7452(3) 0.2931(3) 0.4645(2) 0.0375(9) Uani 1 1 d . . . . .
H01 H 0.7163 0.2342 0.4927 0.045 Uiso 1 1 calc R U . . .
C02 C 0.8619(3) 0.2881(3) 0.4646(2) 0.0345(8) Uani 1 1 d . . . . .
H02 H 0.9097 0.2274 0.4930 0.041 Uiso 1 1 calc R U . . .
C03 C -0.0915(3) 0.3728(3) 0.4226(2) 0.0241(7) Uani 1 1 d . . . . .
C04 C -0.1686(3) 0.4617(3) 0.3843(2) 0.0357(8) Uani 1 1 d . . . . .
H04 H -0.1418 0.5224 0.3565 0.043 Uiso 1 1 calc R U . . .
C05 C 0.7162(3) 0.4604(3) 0.3873(2) 0.0343(8) Uani 1 1 d . . . . .
H05 H 0.6667 0.5209 0.3605 0.041 Uiso 1 1 calc R U . . .
C6 C 0.5515(3) 0.3309(3) 0.6113(2) 0.0304(8) Uani 1 1 d . . . . .
C7 C 0.6066(4) 0.3204(4) 0.7088(2) 0.0503(10) Uani 1 1 d . . . . .
H7A H 0.6244 0.3962 0.7341 0.075 Uiso 1 1 calc R U . . .
H7B H 0.5522 0.2823 0.7348 0.075 Uiso 1 1 calc R U . . .
H7C H 0.6784 0.2761 0.7201 0.075 Uiso 1 1 calc R U . . .
C8 C 0.5630(3) 0.3656(3) 0.1767(2) 0.0361(8) Uani 1 1 d . . . . .
C9 C 0.6531(3) 0.2852(3) 0.2019(2) 0.0399(9) Uani 1 1 d . . . . .
H9 H 0.6392 0.2153 0.2264 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7629(3) 0.3071(3) 0.1915(3) 0.0435(9) Uani 1 1 d . . . . .
H10 H 0.8222 0.2516 0.2085 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7867(3) 0.4108(4) 0.1559(3) 0.0467(10) Uani 1 1 d . . . . .
C12 C 0.6956(4) 0.4913(4) 0.1313(3) 0.0676(14) Uani 1 1 d . . . . .
H12 H 0.7095 0.5619 0.1078 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5856(4) 0.4688(4) 0.1409(3) 0.0601(12) Uani 1 1 d . . . . .
H13 H 0.5256 0.5237 0.1231 0.072 Uiso 1 1 calc R U . . .
H3B H 0.900(5) 0.494(5) 0.116(4) 0.11(2) 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
Cd01 N1 2.318(2) . ?
Cd01 O5 2.332(3) . ?
Cd01 N2 2.338(2) . ?
Cd01 O3 2.350(2) . ?
Cd01 O1 2.384(2) . ?
Cd01 O1 2.384(2) 3_666 ?
Cd01 O2 2.546(2) . ?
S1 O4 1.448(3) . ?
S1 O7 1.454(3) . ?
S1 O3 1.460(2) . ?
S1 C8 1.760(4) . ?
O1 C6 1.256(4) . ?
O1 Cd01 2.384(2) 3_666 ?
O2 C6 1.252(4) . ?
O5 H5A 0.8200 . ?
O5 H5B 0.7921 . ?
O6 H6A 0.7484 . ?
O6 H6B 0.7415 . ?
N1 C1 1.326(4) . ?
N1 C5 1.332(4) . ?
N2 C01 1.331(4) . ?
N2 C05 1.333(4) . ?
N3 C11 1.373(5) . ?
N3 H3A 1.0232 . ?
N3 H3B 0.84(6) . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 C03 1.490(4) . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C01 C02 1.373(4) . ?
C01 H01 0.9300 . ?
C02 C03 1.382(4) 1_655 ?
C02 H02 0.9300 . ?
C03 C02 1.382(4) 1_455 ?
C03 C04 1.389(4) . ?
C04 C05 1.369(4) 1_455 ?
C04 H04 0.9300 . ?
C05 C04 1.369(4) 1_655 ?
C05 H05 0.9300 . ?
C6 C7 1.499(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C13 1.378(5) . ?
C8 C9 1.379(5) . ?
C9 C10 1.371(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(6) . ?
C12 C13 1.370(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd01 O5 92.97(9) . . ?
N1 Cd01 N2 176.08(9) . . ?
O5 Cd01 N2 89.03(9) . . ?
N1 Cd01 O3 89.63(9) . . ?
O5 Cd01 O3 80.45(10) . . ?
N2 Cd01 O3 87.37(9) . . ?
N1 Cd01 O1 94.91(9) . . ?
O5 Cd01 O1 126.71(10) . . ?
N2 Cd01 O1 86.58(8) . . ?
O3 Cd01 O1 152.01(9) . . ?
N1 Cd01 O1 87.91(8) . 3_666 ?
O5 Cd01 O1 160.49(10) . 3_666 ?
N2 Cd01 O1 89.08(8) . 3_666 ?
O3 Cd01 O1 80.07(8) . 3_666 ?
O1 Cd01 O1 72.53(9) . 3_666 ?
N1 Cd01 O2 90.74(9) . . ?
O5 Cd01 O2 75.18(10) . . ?
N2 Cd01 O2 93.03(9) . . ?
O3 Cd01 O2 155.61(8) . . ?
O1 Cd01 O2 52.14(8) . . ?
O1 Cd01 O2 124.32(8) 3_666 . ?
O4 S1 O7 114.26(17) . . ?
O4 S1 O3 111.55(16) . . ?
O7 S1 O3 112.18(16) . . ?
O4 S1 C8 104.58(17) . . ?
O7 S1 C8 106.84(16) . . ?
O3 S1 C8 106.72(16) . . ?
C6 O1 Cd01 97.6(2) . . ?
C6 O1 Cd01 154.7(2) . 3_666 ?
Cd01 O1 Cd01 107.47(9) . 3_666 ?
C6 O2 Cd01 90.0(2) . . ?
S1 O3 Cd01 140.27(15) . . ?
Cd01 O5 H5A 109.5 . . ?
Cd01 O5 H5B 115.3 . . ?
H5A O5 H5B 121.6 . . ?
H6A O6 H6B 104.2 . . ?
C1 N1 C5 116.5(3) . . ?
C1 N1 Cd01 121.5(2) . . ?
C5 N1 Cd01 121.9(2) . . ?
C01 N2 C05 116.1(3) . . ?
C01 N2 Cd01 118.8(2) . . ?
C05 N2 Cd01 125.0(2) . . ?
C11 N3 H3A 112.4 . . ?
C11 N3 H3B 115(4) . . ?
H3A N3 H3B 111.5 . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 115.9(3) . . ?
C4 C3 C03 122.0(3) . . ?
C2 C3 C03 122.1(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 123.5(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C01 C02 123.9(3) . . ?
N2 C01 H01 118.1 . . ?
C02 C01 H01 118.1 . . ?
C01 C02 C03 120.2(3) . 1_655 ?
C01 C02 H02 119.9 . . ?
C03 C02 H02 119.9 1_655 . ?
C02 C03 C04 115.7(3) 1_455 . ?
C02 C03 C3 121.5(3) 1_455 . ?
C04 C03 C3 122.8(3) . . ?
C05 C04 C03 120.4(3) 1_455 . ?
C05 C04 H04 119.8 1_455 . ?
C03 C04 H04 119.8 . . ?
N2 C05 C04 123.6(3) . 1_655 ?
N2 C05 H05 118.2 . . ?
C04 C05 H05 118.2 1_655 . ?
O2 C6 O1 120.0(3) . . ?
O2 C6 C7 120.0(3) . . ?
O1 C6 C7 120.1(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 118.7(3) . . ?
C13 C8 S1 119.8(3) . . ?
C9 C8 S1 121.5(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
N3 C11 C10 122.1(4) . . ?
N3 C11 C12 120.2(4) . . ?
C10 C11 C12 117.6(3) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?

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
O4 S1 O3 Cd01 159.1(2) . . . . ?
O7 S1 O3 Cd01 29.5(3) . . . . ?
C8 S1 O3 Cd01 -87.2(3) . . . . ?
C5 N1 C1 C2 -0.4(5) . . . . ?
Cd01 N1 C1 C2 176.1(3) . . . . ?
N1 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C1 C2 C3 C03 -178.3(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C03 C3 C4 C5 178.5(3) . . . . ?
C1 N1 C5 C4 0.6(5) . . . . ?
Cd01 N1 C5 C4 -176.0(3) . . . . ?
C3 C4 C5 N1 0.6(6) . . . . ?
C05 N2 C01 C02 -0.5(5) . . . . ?
Cd01 N2 C01 C02 176.3(3) . . . . ?
N2 C01 C02 C03 -0.8(6) . . . 1_655 ?
C4 C3 C03 C02 -179.8(3) . . . 1_455 ?
C2 C3 C03 C02 0.5(5) . . . 1_455 ?
C4 C3 C03 C04 -0.6(5) . . . . ?
C2 C3 C03 C04 179.6(3) . . . . ?
C02 C03 C04 C05 -1.8(5) 1_455 . . 1_455 ?
C3 C03 C04 C05 179.0(3) . . . 1_455 ?
C01 N2 C05 C04 0.5(5) . . . 1_655 ?
Cd01 N2 C05 C04 -176.0(3) . . . 1_655 ?
Cd01 O2 C6 O1 5.3(3) . . . . ?
Cd01 O2 C6 C7 -173.5(3) . . . . ?
Cd01 O1 C6 O2 -5.8(3) . . . . ?
Cd01 O1 C6 O2 166.3(3) 3_666 . . . ?
Cd01 O1 C6 C7 173.1(3) . . . . ?
Cd01 O1 C6 C7 -14.8(7) 3_666 . . . ?
O4 S1 C8 C13 37.1(4) . . . . ?
O7 S1 C8 C13 158.6(3) . . . . ?
O3 S1 C8 C13 -81.2(4) . . . . ?
O4 S1 C8 C9 -144.4(3) . . . . ?
O7 S1 C8 C9 -22.9(3) . . . . ?
O3 S1 C8 C9 97.3(3) . . . . ?
C13 C8 C9 C10 -0.2(6) . . . . ?
S1 C8 C9 C10 -178.7(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 N3 176.2(4) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
N3 C11 C12 C13 -177.0(5) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C11 C12 C13 C8 1.0(8) . . . . ?
C9 C8 C13 C12 -0.5(6) . . . . ?
S1 C8 C13 C12 178.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O6 0.82 1.95 2.711(4) 153.1 3_656
O5 H5B S1 0.79 2.86 3.403(3) 127.4 .
O5 H5B O7 0.79 2.02 2.759(4) 155.5 .
C01 H01 O4 0.93 2.54 3.172(4) 125.8 4_666
C4 H4 O7 0.93 2.59 3.275(4) 130.9 2
C7 H7A O3 0.96 2.43 3.283(5) 148.4 3_666
O6 H6A O2 0.75 2.18 2.925(4) 171.7 .
O6 H6B O4 0.74 2.03 2.694(4) 148.8 4_666

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_R299_K2
_database_code_depnum_ccdc_archive 'CCDC 2261195'
loop_
_audit_author_name
_audit_author_address
'Eduardo Carrillo-Aravena'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

_audit_creation_method           
;
'SHELXL-2016/6 & CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H23 Cd N5 O7 S'
_chemical_formula_weight         625.92

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.5878(12)
_cell_length_b                   17.7103(12)
_cell_length_c                   13.2737(13)
_cell_angle_alpha                90
_cell_angle_beta                 114.676(12)
_cell_angle_gamma                90
_cell_volume                     2475.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8313
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.5140
_cell_measurement_theta_min      1.9620
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.035
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0182
0 -1 -1 0.0175
0 0 -1 0.0137
0 0 1 0.0257
-1 0 1 0.1275
1 0 -1 0.1309
1 1 0 0.1156
1 -1 0 0.1217
-1 1 0 0.1179
-1 -1 0 0.1194
0 1 0 0.0171
loop_
_diffrn_ambient_temperature
100.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger2 1M'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -18.90   0.30    2.00    --    2.97  -7.00 -13.00   97
  2  ω    -57.00  15.00   0.30    2.00    --    2.97 -57.00-150.00  240
  3  ω     16.00  65.20   0.30    2.00    --    2.97  57.00-150.00  164
  4  ω    -10.00  55.10   0.30    2.00    --    2.97  57.00-180.00  217
  5  ω     10.00  60.10   0.30    2.00    --    2.97   7.00 162.00  167
;
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386209000
_diffrn_orient_matrix_UB_12      -0.0009900000
_diffrn_orient_matrix_UB_13      -0.0297302000
_diffrn_orient_matrix_UB_21      -0.0550983000
_diffrn_orient_matrix_UB_22      -0.0034922000
_diffrn_orient_matrix_UB_23      -0.0503941000
_diffrn_orient_matrix_UB_31      -0.0032147000
_diffrn_orient_matrix_UB_32      0.0399005000
_diffrn_orient_matrix_UB_33      -0.0051494000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'Eiger2 1M'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_reflns_number            18593
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4354
_reflns_number_gt                3443
_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       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX2 v1.5 (Dolomanov et. al., 2009)'
_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)+(0.0600P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4354
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1461
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Cd1 Cd 0.26269(4) 0.18210(3) 0.01911(4) 0.02271(18) Uani 1 1 d . . . . .
S1 S 0.18807(18) 0.07095(9) -0.21869(14) 0.0286(4) Uani 1 1 d . . . . .
O1 O 0.2189(5) 0.0756(2) -0.0998(4) 0.0263(10) Uani 1 1 d . . . . .
O2 O 0.1744(6) -0.0067(3) -0.2553(4) 0.0420(14) Uani 1 1 d . . . . .
O3 O 0.0802(5) 0.1176(3) -0.2853(4) 0.0374(13) Uani 1 1 d . . . . .
N1 N 0.1998(6) 0.2389(3) -0.1596(4) 0.0292(13) Uani 1 1 d . . . . .
H1A H 0.140896 0.209120 -0.211550 0.035 Uiso 1 1 calc R U . . .
H1B H 0.163124 0.284459 -0.160149 0.035 Uiso 1 1 calc R U . . .
C1 C 0.3235(7) 0.1089(4) -0.2356(5) 0.0270(15) Uani 1 1 d . . . . .
C2 C 0.3907(7) 0.0565(4) -0.2649(6) 0.0315(16) Uani 1 1 d . . . . .
H2 H 0.363808 0.005346 -0.273463 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4972(8) 0.0757(4) -0.2826(6) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.541965 0.037908 -0.302613 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5367(8) 0.1480(5) -0.2712(6) 0.0391(19) Uani 1 1 d . . . . .
H4 H 0.608615 0.160847 -0.284673 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5204(8) 0.2797(4) -0.2275(6) 0.0377(18) Uani 1 1 d . . . . .
H5 H 0.593404 0.290131 -0.240640 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4624(8) 0.3366(4) -0.1974(6) 0.0399(19) Uani 1 1 d . . . . .
H6 H 0.495305 0.386515 -0.188734 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3539(7) 0.3214(4) -0.1791(5) 0.0315(16) Uani 1 1 d . . . . .
H7 H 0.312716 0.361777 -0.160082 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3055(7) 0.2495(4) -0.1879(5) 0.0285(16) Uani 1 1 d . . . . .
C9 C 0.3637(7) 0.1874(4) -0.2203(5) 0.0279(15) Uani 1 1 d . . . . .
C10 C 0.4730(7) 0.2055(4) -0.2393(5) 0.0333(17) Uani 1 1 d . . . . .
N2 N 0.3627(6) 0.1254(3) 0.2416(5) 0.0352(15) Uani 1 1 d . . . . .
O4 O 0.3223(5) 0.0810(2) 0.1599(4) 0.0278(11) Uani 1 1 d . . . . .
O5 O 0.3467(6) 0.1951(3) 0.2236(4) 0.0426(14) Uani 1 1 d . . . . .
O6 O 0.4148(7) 0.1005(3) 0.3370(4) 0.063(2) Uani 1 1 d . . . . .
O7 O 0.2583(5) 0.3142(3) 0.0439(4) 0.0301(11) Uani 1 1 d . . . . .
N3 N 0.2841(6) 0.4251(3) 0.1354(4) 0.0301(14) Uani 1 1 d . . . . .
C11 C 0.3001(6) 0.3518(4) 0.1300(6) 0.0265(15) Uani 1 1 d . . . . .
H11 H 0.347272 0.325977 0.197523 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2189(10) 0.4684(5) 0.0358(7) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.166762 0.507275 0.049338 0.080 Uiso 1 1 calc R U . . .
H12B H 0.164290 0.434955 -0.023820 0.080 Uiso 1 1 calc R U . . .
H12C H 0.281197 0.492592 0.014161 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3467(8) 0.4657(4) 0.2397(6) 0.0407(19) Uani 1 1 d . . . . .
H13A H 0.391789 0.429730 0.299302 0.061 Uiso 1 1 calc R U . . .
H13B H 0.282966 0.492763 0.256371 0.061 Uiso 1 1 calc R U . . .
H13C H 0.407334 0.501903 0.233480 0.061 Uiso 1 1 calc R U . . .
N21 N 0.0603(5) 0.1722(3) 0.0058(4) 0.0248(12) Uani 1 1 d . . . . .
C22 C -0.0204(7) 0.2305(4) -0.0263(5) 0.0272(15) Uani 1 1 d . . . . .
H22 H 0.005736 0.274897 -0.051052 0.033 Uiso 1 1 calc R U . . .
C23 C -0.1380(7) 0.2302(4) -0.0258(5) 0.0277(15) Uani 1 1 d . . . . .
H23 H -0.191648 0.273136 -0.051049 0.033 Uiso 1 1 calc R U . . .
C24 C -0.1785(6) 0.1671(4) 0.0117(5) 0.0230(14) Uani 1 1 d . . . . .
C25 C -0.0986(7) 0.1047(4) 0.0419(5) 0.0259(15) Uani 1 1 d . . . . .
H25 H -0.124131 0.059461 0.065210 0.031 Uiso 1 1 calc R U . . .
C26 C 0.0183(7) 0.1089(4) 0.0376(5) 0.0251(14) Uani 1 1 d . . . . .
H26 H 0.071576 0.065649 0.057792 0.030 Uiso 1 1 calc R U . . .
N31 N 0.4708(5) 0.1743(3) 0.0481(4) 0.0240(12) Uani 1 1 d . . . . .
C32 C 0.5369(7) 0.2363(4) 0.0517(5) 0.0254(15) Uani 1 1 d . . . . .
H32 H 0.503963 0.283382 0.062071 0.031 Uiso 1 1 calc R U . . .
C33 C 0.6490(7) 0.2365(4) 0.0415(5) 0.0277(15) Uani 1 1 d . . . . .
H33 H 0.692245 0.282699 0.045266 0.033 Uiso 1 1 calc R U . . .
C34 C 0.7005(6) 0.1685(3) 0.0254(5) 0.0240(14) Uani 1 1 d . . . . .
C35 C 0.6348(7) 0.1030(4) 0.0254(5) 0.0255(15) Uani 1 1 d . . . . .
H35 H 0.667460 0.055268 0.017620 0.031 Uiso 1 1 calc R U . . .
C36 C 0.5216(7) 0.1074(4) 0.0365(5) 0.0256(15) Uani 1 1 d . . . . .
H36 H 0.477635 0.062019 0.036098 0.031 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 N31 2.283(6) . ?
Cd1 N21 2.284(6) . ?
Cd1 O7 2.365(5) . ?
Cd1 O1 2.374(4) . ?
Cd1 N1 2.393(5) . ?
Cd1 O4 2.469(4) . ?
Cd1 O5 2.482(5) . ?
S1 O2 1.444(5) . ?
S1 O3 1.450(5) . ?
S1 O1 1.467(5) . ?
S1 C1 1.805(7) . ?
N1 C8 1.436(9) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C1 C2 1.368(10) . ?
C1 C9 1.453(9) . ?
C2 C3 1.391(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.347(11) . ?
C3 H3 0.9500 . ?
C4 C10 1.422(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.361(11) . ?
C5 C10 1.408(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.447(10) . ?
C9 C10 1.427(11) . ?
N2 O6 1.235(7) . ?
N2 O5 1.256(7) . ?
N2 O4 1.261(7) . ?
O7 C11 1.234(8) . ?
N3 C11 1.318(9) . ?
N3 C12 1.439(9) . ?
N3 C13 1.456(9) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N21 C22 1.337(8) . ?
N21 C26 1.357(8) . ?
C22 C23 1.365(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(9) . ?
C24 C34 1.487(10) 1_455 ?
C25 C26 1.380(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N31 C32 1.329(8) . ?
N31 C36 1.359(8) . ?
C32 C33 1.361(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(9) . ?
C35 C36 1.383(10) . ?
C35 H35 0.9500 . ?
C36 H36 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
N31 Cd1 N21 170.77(18) . . ?
N31 Cd1 O7 96.83(17) . . ?
N21 Cd1 O7 90.33(18) . . ?
N31 Cd1 O1 88.95(17) . . ?
N21 Cd1 O1 87.71(17) . . ?
O7 Cd1 O1 150.08(15) . . ?
N31 Cd1 N1 93.20(19) . . ?
N21 Cd1 N1 94.47(19) . . ?
O7 Cd1 N1 72.93(18) . . ?
O1 Cd1 N1 77.47(17) . . ?
N31 Cd1 O4 83.47(17) . . ?
N21 Cd1 O4 87.50(17) . . ?
O7 Cd1 O4 128.85(15) . . ?
O1 Cd1 O4 80.90(15) . . ?
N1 Cd1 O4 158.18(17) . . ?
N31 Cd1 O5 85.21(19) . . ?
N21 Cd1 O5 90.7(2) . . ?
O7 Cd1 O5 77.16(15) . . ?
O1 Cd1 O5 132.70(15) . . ?
N1 Cd1 O5 149.64(18) . . ?
O4 Cd1 O5 51.80(15) . . ?
O2 S1 O3 113.1(3) . . ?
O2 S1 O1 111.0(3) . . ?
O3 S1 O1 112.6(3) . . ?
O2 S1 C1 106.9(3) . . ?
O3 S1 C1 106.5(3) . . ?
O1 S1 C1 106.2(3) . . ?
S1 O1 Cd1 130.4(3) . . ?
C8 N1 Cd1 112.0(4) . . ?
C8 N1 H1A 109.2 . . ?
Cd1 N1 H1A 109.2 . . ?
C8 N1 H1B 109.2 . . ?
Cd1 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
C2 C1 C9 120.0(7) . . ?
C2 C1 S1 114.3(5) . . ?
C9 C1 S1 125.7(5) . . ?
C1 C2 C3 122.2(7) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C10 121.3(8) . . ?
C3 C4 H4 119.3 . . ?
C10 C4 H4 119.3 . . ?
C6 C5 C10 120.4(8) . . ?
C6 C5 H5 119.8 . . ?
C10 C5 H5 119.8 . . ?
C5 C6 C7 119.8(7) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.7(7) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 N1 117.4(6) . . ?
C7 C8 C9 120.4(7) . . ?
N1 C8 C9 122.2(6) . . ?
C10 C9 C8 116.0(6) . . ?
C10 C9 C1 116.6(6) . . ?
C8 C9 C1 127.4(7) . . ?
C5 C10 C4 118.3(8) . . ?
C5 C10 C9 121.7(7) . . ?
C4 C10 C9 120.1(7) . . ?
O6 N2 O5 121.0(6) . . ?
O6 N2 O4 120.5(6) . . ?
O5 N2 O4 118.5(5) . . ?
N2 O4 Cd1 94.9(3) . . ?
N2 O5 Cd1 94.4(4) . . ?
C11 O7 Cd1 129.8(4) . . ?
C11 N3 C12 120.5(6) . . ?
C11 N3 C13 120.8(6) . . ?
C12 N3 C13 118.2(6) . . ?
O7 C11 N3 124.9(6) . . ?
O7 C11 H11 117.5 . . ?
N3 C11 H11 117.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 N21 C26 116.2(6) . . ?
C22 N21 Cd1 121.6(4) . . ?
C26 N21 Cd1 122.0(4) . . ?
N21 C22 C23 124.2(6) . . ?
N21 C22 H22 117.9 . . ?
C23 C22 H22 117.9 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 117.4(6) . . ?
C23 C24 C34 120.6(6) . 1_455 ?
C25 C24 C34 121.8(6) . 1_455 ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N21 C26 C25 122.9(6) . . ?
N21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C32 N31 C36 117.1(6) . . ?
C32 N31 Cd1 120.5(4) . . ?
C36 N31 Cd1 120.7(4) . . ?
N31 C32 C33 123.9(6) . . ?
N31 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C32 C33 C34 119.9(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 116.8(6) . . ?
C35 C34 C24 122.1(6) . 1_655 ?
C33 C34 C24 121.1(6) . 1_655 ?
C36 C35 C34 119.9(6) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
N31 C36 C35 122.4(6) . . ?
N31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?

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
O2 S1 O1 Cd1 177.3(4) . . . . ?
O3 S1 O1 Cd1 -54.8(5) . . . . ?
C1 S1 O1 Cd1 61.4(4) . . . . ?
O2 S1 C1 C2 -7.3(6) . . . . ?
O3 S1 C1 C2 -128.5(5) . . . . ?
O1 S1 C1 C2 111.3(5) . . . . ?
O2 S1 C1 C9 173.0(5) . . . . ?
O3 S1 C1 C9 51.8(6) . . . . ?
O1 S1 C1 C9 -68.4(6) . . . . ?
C9 C1 C2 C3 -0.9(10) . . . . ?
S1 C1 C2 C3 179.4(6) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C2 C3 C4 C10 1.1(11) . . . . ?
C10 C5 C6 C7 -0.7(11) . . . . ?
C5 C6 C7 C8 1.8(11) . . . . ?
C6 C7 C8 N1 175.5(6) . . . . ?
C6 C7 C8 C9 -2.1(10) . . . . ?
Cd1 N1 C8 C7 -103.2(6) . . . . ?
Cd1 N1 C8 C9 74.4(7) . . . . ?
C7 C8 C9 C10 1.4(9) . . . . ?
N1 C8 C9 C10 -176.1(6) . . . . ?
C7 C8 C9 C1 -178.7(6) . . . . ?
N1 C8 C9 C1 3.8(10) . . . . ?
C2 C1 C9 C10 1.0(9) . . . . ?
S1 C1 C9 C10 -179.3(5) . . . . ?
C2 C1 C9 C8 -178.9(6) . . . . ?
S1 C1 C9 C8 0.8(10) . . . . ?
C6 C5 C10 C4 179.9(6) . . . . ?
C6 C5 C10 C9 0.0(10) . . . . ?
C3 C4 C10 C5 179.2(7) . . . . ?
C3 C4 C10 C9 -1.0(10) . . . . ?
C8 C9 C10 C5 -0.3(9) . . . . ?
C1 C9 C10 C5 179.7(6) . . . . ?
C8 C9 C10 C4 179.8(6) . . . . ?
C1 C9 C10 C4 -0.1(9) . . . . ?
O6 N2 O4 Cd1 -174.2(7) . . . . ?
O5 N2 O4 Cd1 7.0(7) . . . . ?
O6 N2 O5 Cd1 174.3(7) . . . . ?
O4 N2 O5 Cd1 -6.9(7) . . . . ?
Cd1 O7 C11 N3 -174.5(5) . . . . ?
C12 N3 C11 O7 -3.0(12) . . . . ?
C13 N3 C11 O7 -174.4(7) . . . . ?
C26 N21 C22 C23 1.9(10) . . . . ?
Cd1 N21 C22 C23 -173.5(5) . . . . ?
N21 C22 C23 C24 1.3(10) . . . . ?
C22 C23 C24 C25 -3.4(9) . . . . ?
C22 C23 C24 C34 172.9(6) . . . 1_455 ?
C23 C24 C25 C26 2.6(9) . . . . ?
C34 C24 C25 C26 -173.7(6) 1_455 . . . ?
C22 N21 C26 C25 -2.8(9) . . . . ?
Cd1 N21 C26 C25 172.6(5) . . . . ?
C24 C25 C26 N21 0.6(10) . . . . ?
C36 N31 C32 C33 1.9(9) . . . . ?
Cd1 N31 C32 C33 -163.3(5) . . . . ?
N31 C32 C33 C34 0.4(10) . . . . ?
C32 C33 C34 C35 -2.6(9) . . . . ?
C32 C33 C34 C24 178.8(6) . . . 1_655 ?
C33 C34 C35 C36 2.4(9) . . . . ?
C24 C34 C35 C36 -178.9(6) 1_655 . . . ?
C32 N31 C36 C35 -2.0(9) . . . . ?
Cd1 N31 C36 C35 163.2(5) . . . . ?
C34 C35 C36 N31 -0.2(10) . . . . ?

_refine_diff_density_max         1.599
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_R184_K1
_database_code_depnum_ccdc_archive 'CCDC 2281662'
loop_
_audit_author_name
_audit_author_address
'Eduardo Carrillo-Aravena'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

_audit_creation_method           
;
'SHELXL-2016/6 & CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Cd N4 O6 S4'
_chemical_formula_weight         607.01

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      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                   5.73025(7)
_cell_length_b                   8.12740(11)
_cell_length_c                   12.86566(18)
_cell_angle_alpha                74.1108(12)
_cell_angle_beta                 89.5736(11)
_cell_angle_gamma                84.1958(11)
_cell_volume                     573.204(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19298
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      32.9290
_cell_measurement_theta_min      1.6560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             306
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 -17 0.0221
-2 -1 -17 0.0237
-1 11 7 0.0818
5 10 6 0.0928
8 3 2 0.0876
7 -5 -3 0.0840
3 -10 -7 0.0785
-4 -10 -7 0.0764
-8 1 1 0.0762
-5 9 6 0.0802
0 0 1 0.0411

_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1812 1.6855 -16.5237 0.9727 -0.2320 -0.0092
-2.3430 -0.7968 -16.9174 0.9043 -0.2172 -0.3675
-1.1928 10.9858 7.3384 0.2177 0.9064 0.3619
4.5992 9.9010 6.4981 0.1038 0.4190 0.9020
7.9246 3.2640 2.0116 -0.0701 -0.3113 0.9477
7.0598 -4.5014 -3.1407 -0.1962 -0.8322 0.5185
3.3130 -9.8249 -6.6087 -0.2313 -0.9682 -0.0957
-3.8578 -10.4362 -6.8695 -0.1255 -0.5111 -0.8503
-7.9658 0.7570 0.6663 0.1434 0.6153 -0.7751
-4.5222 8.7172 5.8958 0.2310 0.9700 -0.0757
-0.0004 -0.0002 1.0007 -0.0536 0.0196 0.0057



_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.020
_diffrn_reflns_theta_min         1.646
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger2 1M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -26.00   0.30    0.60    --  -14.21 151.00-177.00  170
  2  ω    -59.00 -11.00   0.30    0.60    --  -14.21 123.00  20.00  160
  3  ω      1.00  76.90   0.30    0.60    --   14.06  57.00-180.00  253
  4  ω     -1.00  47.00   0.30    0.60    --   14.06 -99.00 -90.00  160
  5  ω     -1.00  47.00   0.30    0.60    --   14.06 -99.00  30.00  160
  6  ω      1.00  76.90   0.30    0.60    --   14.06  57.00  60.00  253
  7  ω      1.00  76.90   0.30    0.60    --   14.06  57.00   0.00  253
  8  ω     41.00  68.00   0.30    0.60    --   14.06-136.00 114.79   90
  9  ω      1.00  76.90   0.30    0.60    --   14.06  57.00 -90.00  253
 10  ω      1.00  76.90   0.30    0.60    --   14.06  57.00  90.00  253
 11  ω     -1.00  47.00   0.30    0.60    --   14.06 -99.00 150.00  160
 12  ω     -1.00  47.00   0.30    0.60    --   14.06 -99.00-150.00  160
 13  ω     52.00  85.00   0.30    0.60    --   14.06-160.00   0.40  110
 14  ω    -86.00 -39.80   0.30    0.60    --  -14.21 178.00-150.00  154
 15  ω    -86.00 -39.80   0.30    0.60    --  -14.21 178.00 120.00  154
 16  ω    -88.00  -1.00   0.30    0.60    --  -14.21 -19.00-120.00  290
 17  ω    -88.00  -1.00   0.30    0.60    --  -14.21 -19.00 120.00  290
 18  ω    -73.00   8.00   0.30    0.60    --  -14.21 -77.00  60.00  270
 19  ω    -84.00  -6.00   0.30    0.60    --  -14.21 -38.00-150.00  260
 20  ω     43.00  70.00   0.30    0.60    --   14.00-140.00 107.47   90
 21  ω    -56.00 -18.80   0.30    0.60    --   14.06   0.00-180.00  124
 22  ω    -20.00  43.00   0.30    0.60    --   14.06 -89.00-130.47  210
 23  ω     -1.00  47.00   0.30    0.60    --   14.06 -99.00-180.00  160
 24  ω     -1.00  47.00   0.30    0.60    --   14.06 -99.00  60.00  160
 25  ω     -9.00  72.00   0.30    0.60    --   14.06  77.00-120.00  270
 26  ω    -44.00  37.00   0.30    0.60    --   14.06 -77.00   0.00  270
 27  ω      8.00  48.20   0.30    0.60    --   14.06-102.00 121.39  134
 28  ω     -1.00  47.00   0.30    0.60    --   14.06 -99.00 -60.00  160
 29  ω     -1.00  47.00   0.30    0.60    --   14.06 -99.00   0.00  160
 30  ω     -1.00  47.00   0.30    0.60    --   14.06 -99.00 120.00  160
 31  ω    -86.00 -39.80   0.30    0.60    --  -14.21 178.00  60.00  154
 32  ω    -86.00 -39.80   0.30    0.60    --  -14.21 178.00-180.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger2 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173747000
_diffrn_orient_matrix_UB_12      0.0537173000
_diffrn_orient_matrix_UB_13      -0.0535771000
_diffrn_orient_matrix_UB_21      -0.0697321000
_diffrn_orient_matrix_UB_22      0.0618565000
_diffrn_orient_matrix_UB_23      0.0195827000
_diffrn_orient_matrix_UB_31      0.1016008000
_diffrn_orient_matrix_UB_32      0.0401278000
_diffrn_orient_matrix_UB_33      0.0057640000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3934
_reflns_number_total             4292
_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       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX2 v1.5 (Dolomanov et. al., 2009)'
_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)+(0.0400P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4292
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_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 0.000000 0.000000 0.000000 0.01342(6) Uani 1 2 d S . P . .
S1 S 0.53798(6) -0.22554(5) 0.15981(3) 0.01251(8) Uani 1 1 d . . . . .
O1 O 0.3694(2) -0.08632(15) 0.09836(10) 0.0175(2) Uani 1 1 d . . . . .
O2 O 0.4894(2) -0.39451(15) 0.15165(10) 0.0189(2) Uani 1 1 d . . . . .
O3 O 0.7807(2) -0.19446(15) 0.13366(10) 0.0164(2) Uani 1 1 d . . . . .
C1 C 0.5035(3) -0.2258(2) 0.29632(13) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.2917(4) -0.1587(3) 0.32873(15) 0.0264(4) Uani 1 1 d . . . . .
H2 H 0.167583 -0.110147 0.277579 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2633(4) -0.1632(3) 0.43662(17) 0.0332(4) Uani 1 1 d . . . . .
H3 H 0.118397 -0.117278 0.458824 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6842(4) -0.2978(3) 0.37098(15) 0.0281(4) Uani 1 1 d . . . . .
H4 H 0.828869 -0.344179 0.348903 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4421(4) -0.2335(3) 0.51286(15) 0.0315(4) Uani 1 1 d . . . . .
C6 C 0.6506(4) -0.3010(3) 0.47856(16) 0.0352(5) Uani 1 1 d . . . . .
H6 H 0.773948 -0.350891 0.529903 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4072(6) -0.2359(3) 0.62976(18) 0.0477(7) Uani 1 1 d . . . . .
H7A H 0.458405 -0.131063 0.641831 0.072 Uiso 1 1 calc R U . . .
H7B H 0.499914 -0.336672 0.676443 0.072 Uiso 1 1 calc R U . . .
H7C H 0.240804 -0.241688 0.646851 0.072 Uiso 1 1 calc R U . . .
C8 C 0.0949(3) 0.32388(19) 0.11973(12) 0.0147(3) Uani 1 1 d . . . . .
S2 S -0.12098(7) 0.19272(5) 0.11679(3) 0.01737(9) Uani 1 1 d . . . . .
N1 N 0.0354(3) 0.47237(18) 0.14082(13) 0.0203(3) Uani 1 1 d . . . . .
H1A H 0.143726 0.539832 0.144980 0.024 Uiso 1 1 calc R U . . .
H1B H -0.112715 0.503937 0.150738 0.024 Uiso 1 1 calc R U . . .
N2 N 0.3177(2) 0.27826(19) 0.10505(12) 0.0187(3) Uani 1 1 d . . . . .
H2A H 0.424738 0.346601 0.109365 0.022 Uiso 1 1 calc R U . . .
H2B H 0.359133 0.179485 0.090937 0.022 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 O1 2.4138(11) . ?
Cd1 O1 2.4139(11) 2 ?
Cd1 O3 2.4321(12) 2_655 ?
Cd1 O3 2.4321(12) 1_455 ?
Cd1 S2 2.4991(4) . ?
Cd1 S2 2.4991(4) 2 ?
S1 O3 1.4594(12) . ?
S1 O2 1.4598(12) . ?
S1 O1 1.4627(12) . ?
S1 C1 1.7654(16) . ?
C1 C4 1.386(2) . ?
C1 C2 1.388(2) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 C7 1.511(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.320(2) . ?
C8 N1 1.320(2) . ?
C8 S2 1.7199(16) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?

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
O1 Cd1 O1 180.0 . 2 ?
O1 Cd1 O3 85.25(4) . 2_655 ?
O1 Cd1 O3 94.75(4) 2 2_655 ?
O1 Cd1 O3 94.75(4) . 1_455 ?
O1 Cd1 O3 85.25(4) 2 1_455 ?
O3 Cd1 O3 180.00(8) 2_655 1_455 ?
O1 Cd1 S2 90.09(3) . . ?
O1 Cd1 S2 89.91(3) 2 . ?
O3 Cd1 S2 99.05(3) 2_655 . ?
O3 Cd1 S2 80.95(3) 1_455 . ?
O1 Cd1 S2 89.91(3) . 2 ?
O1 Cd1 S2 90.09(3) 2 2 ?
O3 Cd1 S2 80.95(3) 2_655 2 ?
O3 Cd1 S2 99.05(3) 1_455 2 ?
S2 Cd1 S2 180.0 . 2 ?
O3 S1 O2 111.48(7) . . ?
O3 S1 O1 112.66(7) . . ?
O2 S1 O1 112.94(7) . . ?
O3 S1 C1 106.49(7) . . ?
O2 S1 C1 107.22(7) . . ?
O1 S1 C1 105.48(7) . . ?
S1 O1 Cd1 148.38(7) . . ?
S1 O3 Cd1 139.39(7) . 1_655 ?
C4 C1 C2 120.44(16) . . ?
C4 C1 S1 120.04(14) . . ?
C2 C1 S1 119.48(13) . . ?
C3 C2 C1 119.27(18) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C5 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C5 C3 H3 119.3 . . ?
C1 C4 C6 119.0(2) . . ?
C1 C4 H4 120.5 . . ?
C6 C4 H4 120.5 . . ?
C6 C5 C3 118.13(18) . . ?
C6 C5 C7 121.5(2) . . ?
C3 C5 C7 120.4(2) . . ?
C5 C6 C4 121.69(19) . . ?
C5 C6 H6 119.2 . . ?
C4 C6 H6 119.2 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 N1 119.32(15) . . ?
N2 C8 S2 122.14(12) . . ?
N1 C8 S2 118.49(12) . . ?
C8 S2 Cd1 109.83(6) . . ?
C8 N1 H1A 120.0 . . ?
C8 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C8 N2 H2A 120.0 . . ?
C8 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?

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
O3 S1 O1 Cd1 139.75(13) . . . . ?
O2 S1 O1 Cd1 12.32(17) . . . . ?
C1 S1 O1 Cd1 -104.48(14) . . . . ?
O2 S1 O3 Cd1 116.75(11) . . . 1_655 ?
O1 S1 O3 Cd1 -11.45(13) . . . 1_655 ?
C1 S1 O3 Cd1 -126.61(11) . . . 1_655 ?
O3 S1 C1 C4 -37.69(16) . . . . ?
O2 S1 C1 C4 81.76(16) . . . . ?
O1 S1 C1 C4 -157.62(15) . . . . ?
O3 S1 C1 C2 144.46(14) . . . . ?
O2 S1 C1 C2 -96.09(15) . . . . ?
O1 S1 C1 C2 24.53(16) . . . . ?
C4 C1 C2 C3 0.5(3) . . . . ?
S1 C1 C2 C3 178.32(16) . . . . ?
C1 C2 C3 C5 0.0(3) . . . . ?
C2 C1 C4 C6 -0.3(3) . . . . ?
S1 C1 C4 C6 -178.12(16) . . . . ?
C2 C3 C5 C6 -0.6(3) . . . . ?
C2 C3 C5 C7 179.6(2) . . . . ?
C3 C5 C6 C4 0.8(3) . . . . ?
C7 C5 C6 C4 -179.4(2) . . . . ?
C1 C4 C6 C5 -0.3(3) . . . . ?
N2 C8 S2 Cd1 -27.26(15) . . . . ?
N1 C8 S2 Cd1 154.95(12) . . . . ?

_refine_diff_density_max         1.425
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_R127_K9
_database_code_depnum_ccdc_archive 'CCDC 2270250'
loop_
_audit_author_name
_audit_author_address
'Eduardo Carrillo-Aravena'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2023-07-17 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;

_audit_creation_method           
;
'SHELXL-2016/6 & CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_structural     
(Cd2((C5H4N)2)3(H2O)6)(C6H7NO3S)2(NO3)2(C5H4N)2(H2O)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H68 Cd2 N14 O20 S2'
_chemical_formula_weight         1618.22

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.3640(1)
_cell_length_b                   23.3599(3)
_cell_length_c                   19.2032(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.423(1)
_cell_angle_gamma                90
_cell_volume                     3297.49(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    33243
_cell_measurement_theta_min      2.0420
_cell_measurement_theta_max      31.6840
_cell_oxdiff_measurement_reflns_used 30056
_cell_oxdiff_volume              3297.53(8)

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0433
0 1 1 0.0518
0 -1 0 0.0513
0 1 0 0.0836
0 -1 1 0.0507
0 1 -1 0.0640
-1 1 1 0.0401
-1 1 0 0.0425
0 0 1 0.0511
0 0 -1 0.0259
-1 0 1 0.0374
-1 0 -1 0.0408
-1 -1 0 0.0360
-1 -1 1 0.0374
-1 2 2 0.0373
2 0 1 0.0310
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -1.0002 -0.9999 -0.0264 -0.0241 -0.0318
-0.0001 1.0002 0.9999 0.0264 0.0241 0.0318
0.0003 -1.0000 -0.0001 -0.0124 -0.0276 0.0022
-0.0003 1.0000 0.0001 0.0124 0.0276 -0.0022
0.0004 -0.9999 0.9997 0.0016 -0.0312 0.0363
-0.0004 0.9999 -0.9997 -0.0016 0.0312 -0.0363
-1.0003 0.9977 0.9999 -0.0557 0.0635 0.0635
-1.0004 0.9976 0.0001 -0.0698 0.0671 0.0294
0.0001 0.0001 0.9998 0.0140 -0.0036 0.0340
-0.0001 -0.0001 -0.9998 -0.0140 0.0036 -0.0340
-1.0000 -0.0024 0.9998 -0.0682 0.0359 0.0657
-1.0003 -0.0026 -0.9998 -0.0962 0.0430 -0.0024
-0.9999 -1.0026 -0.0001 -0.0946 0.0118 0.0339
-0.9998 -1.0024 0.9997 -0.0806 0.0083 0.0679
-1.0005 1.9979 1.9997 -0.0293 0.0876 0.0953
2.0005 0.0051 0.9998 0.1784 -0.0825 -0.0292

_exptl_absorpt_coefficient_mu    0.795
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.614
_oxdiff_exptl_absorpt_empirical_full_max 1.581
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger2 1M'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'Eiger2 1M'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_reflns_number            23771
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.744
_diffrn_reflns_theta_max         31.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0821418000
_diffrn_orient_matrix_UB_12      0.0124420000
_diffrn_orient_matrix_UB_13      0.0140086000
_diffrn_orient_matrix_UB_21      -0.0395159000
_diffrn_orient_matrix_UB_22      0.0276159000
_diffrn_orient_matrix_UB_23      -0.0035574000
_diffrn_orient_matrix_UB_31      -0.0316337000
_diffrn_orient_matrix_UB_32      -0.0022232000
_diffrn_orient_matrix_UB_33      0.0340556000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  94.00   0.30   26.00    --   16.64  38.00 -60.00  330
  2  ω     -5.00  86.20   0.30   26.00    --   16.64  57.00  30.00  304
  3  ω    -16.00  81.20   0.30   26.00    --   16.64  77.00-180.00  324
  4  ω     24.00  49.80   0.30   26.00    --   16.64 -99.00 150.00   86
  5  ω     11.00  55.10   0.30   26.00    --   16.64 -99.00  90.00  147
  6  ω     57.00  85.20   0.30   26.00    --   16.64  77.00-150.00   94
  7  ω    -87.00 -16.80   0.30   26.00    --  -16.79 -57.00  90.00  234
  8  ω    -87.00  15.00   0.30   26.00    --  -16.79 -77.00-120.00  340
  9  ω    -83.00 -57.20   0.30   26.00    --  -16.79-178.00-150.00   86
 10  ω     -3.00  25.20   0.30   26.00    --  -16.79 -19.00 120.00   94
 11  ω    -81.00  -6.00   0.30   26.00    --  -16.79 -19.00 120.00  250
;
_diffrn_measurement_method       'ω scans'
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5712 21315 33900 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4288 21820 33900 nmt -1.0004 0.0006 -0.0020 0.0014 0.9989 -0.0451 0.0161
-0.0304 -0.9988
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by -179.6468° 
around [0.00 1.00 -0.02] (reciprocal) or [0.00 1.00 -0.02] (direct)
;
_reflns_number_total             23771
_reflns_number_gt                21832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'OLEX2 v1.3 (Dolomanov et. al., 2009)'
_computing_publication_material  'DIAMOND v4.6.8'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23771
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_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 0.41436(2) 0.50577(2) 0.27040(2) 0.01192(6) Uani 1 1 d . . . . .
N11 N 0.4107(2) 0.40463(8) 0.26600(10) 0.0144(4) Uani 1 1 d . . . . .
C12 C 0.3767(3) 0.37682(10) 0.20528(12) 0.0162(4) Uani 1 1 d . . . . .
H12 H 0.330055 0.398093 0.166017 0.019 Uiso 1 1 calc R U . . .
C13 C 0.4064(3) 0.31866(9) 0.19714(12) 0.0154(4) Uani 1 1 d . . . . .
H13 H 0.380116 0.300820 0.153231 0.018 Uiso 1 1 calc R U . . .
C14 C 0.4752(3) 0.28652(9) 0.25415(12) 0.0135(4) Uani 1 1 d . . . . .
C15 C 0.5080(3) 0.31536(10) 0.31735(12) 0.0167(4) Uani 1 1 d . . . . .
H15 H 0.553225 0.295091 0.357630 0.020 Uiso 1 1 calc R U . . .
C16 C 0.4745(3) 0.37358(10) 0.32117(13) 0.0165(4) Uani 1 1 d . . . . .
H16 H 0.497502 0.392415 0.364652 0.020 Uiso 1 1 calc R U . . .
N21 N 0.4186(3) 0.60655(8) 0.26227(10) 0.0149(4) Uani 1 1 d . . . . .
C22 C 0.4011(3) 0.64173(10) 0.31683(13) 0.0161(4) Uani 1 1 d . . . . .
H22 H 0.364351 0.625924 0.359341 0.019 Uiso 1 1 calc R U . . .
C23 C 0.4345(3) 0.70006(9) 0.31384(12) 0.0159(4) Uani 1 1 d . . . . .
H23 H 0.421988 0.723322 0.353853 0.019 Uiso 1 1 calc R U . . .
C24 C 0.4866(3) 0.72446(9) 0.25155(12) 0.0129(4) Uani 1 1 d . . . . .
C25 C 0.5026(3) 0.68789(9) 0.19480(12) 0.0152(4) Uani 1 1 d . . . . .
H25 H 0.537119 0.702536 0.151369 0.018 Uiso 1 1 calc R U . . .
C26 C 0.4676(3) 0.62993(10) 0.20239(13) 0.0165(4) Uani 1 1 d . . . . .
H26 H 0.478905 0.605589 0.163258 0.020 Uiso 1 1 calc R U . . .
N31 N 0.2661(3) 0.50530(8) 0.15990(10) 0.0139(3) Uani 1 1 d . . . . .
C32 C 0.3432(3) 0.51230(10) 0.09888(12) 0.0162(4) Uani 1 1 d . . . . .
H32 H 0.470780 0.518429 0.099171 0.019 Uiso 1 1 calc R U . . .
C33 C 0.2429(3) 0.51087(10) 0.03539(12) 0.0164(4) Uani 1 1 d . . . . .
H33 H 0.301816 0.516361 -0.006784 0.020 Uiso 1 1 calc R U . . .
C34 C 0.0563(3) 0.50141(9) 0.03348(12) 0.0133(4) Uani 1 1 d . . . . .
C35 C -0.0222(3) 0.49417(10) 0.09734(13) 0.0194(5) Uani 1 1 d . . . . .
H35 H -0.149298 0.487770 0.098794 0.023 Uiso 1 1 calc R U . . .
C36 C 0.0871(3) 0.49640(10) 0.15850(13) 0.0188(5) Uani 1 1 d . . . . .
H36 H 0.031848 0.491336 0.201540 0.023 Uiso 1 1 calc R U . . .
N41 N -0.1121(3) 0.60128(9) 0.24876(13) 0.0221(4) Uani 1 1 d . . . . .
C42 C -0.1233(3) 0.62979(11) 0.30900(14) 0.0212(5) Uani 1 1 d . . . . .
H42 H -0.164361 0.609646 0.348058 0.025 Uiso 1 1 calc R U . . .
C43 C -0.0782(3) 0.68712(11) 0.31725(13) 0.0196(5) Uani 1 1 d . . . . .
H43 H -0.087805 0.705364 0.361082 0.024 Uiso 1 1 calc R U . . .
C44 C -0.0183(3) 0.71783(10) 0.26048(13) 0.0165(4) Uani 1 1 d . . . . .
C45 C -0.0034(3) 0.68787(10) 0.19813(13) 0.0189(5) Uani 1 1 d . . . . .
H45 H 0.040052 0.706583 0.158465 0.023 Uiso 1 1 calc R U . . .
C46 C -0.0525(3) 0.63074(11) 0.19461(14) 0.0219(5) Uani 1 1 d . . . . .
H46 H -0.043406 0.611273 0.151519 0.026 Uiso 1 1 calc R U . . .
N51 N 0.1427(3) 0.89458(9) 0.27268(12) 0.0211(4) Uani 1 1 d . . . . .
C52 C 0.1569(3) 0.86027(11) 0.32872(14) 0.0219(5) Uani 1 1 d . . . . .
H52 H 0.207263 0.875746 0.371357 0.026 Uiso 1 1 calc R U . . .
C53 C 0.1021(3) 0.80346(11) 0.32792(13) 0.0196(5) Uani 1 1 d . . . . .
H53 H 0.112848 0.781204 0.369365 0.023 Uiso 1 1 calc R U . . .
C54 C 0.0312(3) 0.77939(10) 0.26589(13) 0.0162(4) Uani 1 1 d . . . . .
C55 C 0.0119(3) 0.81537(10) 0.20757(13) 0.0186(5) Uani 1 1 d . . . . .
H55 H -0.039556 0.801239 0.164387 0.022 Uiso 1 1 calc R U . . .
C56 C 0.0685(3) 0.87164(11) 0.21355(14) 0.0199(5) Uani 1 1 d . . . . .
H56 H 0.054116 0.895454 0.173497 0.024 Uiso 1 1 calc R U . . .
O7 O 0.1643(3) 0.49848(7) 0.33831(10) 0.0182(3) Uani 1 1 d . . . . .
H7A H 0.185375 0.472631 0.370497 0.027 Uiso 1 1 d R U . . .
H7B H 0.151558 0.530192 0.361344 0.027 Uiso 1 1 d R U . . .
O8 O 0.5806(2) 0.51682(7) 0.37560(9) 0.0187(3) Uani 1 1 d . . . . .
H8A H 0.628823 0.484123 0.388411 0.028 Uiso 1 1 d R U . . .
H8B H 0.507303 0.525029 0.408246 0.028 Uiso 1 1 d R U . . .
O10 O 0.6874(2) 0.50160(7) 0.22006(10) 0.0168(3) Uani 1 1 d . . . . .
H10A H 0.759813 0.528102 0.237840 0.025 Uiso 1 1 d R U . . .
H10B H 0.742395 0.469496 0.231476 0.025 Uiso 1 1 d R U . . .
O9 O 0.2374(2) 0.42775(8) 0.45343(10) 0.0237(4) Uani 1 1 d G . . . .
H9A H 0.345967 0.427293 0.473926 0.036 Uiso 1 1 d G U . . .
H9B H 0.165381 0.433810 0.487027 0.036 Uiso 1 1 d G U . . .
N2 N 0.3504(3) 0.38113(9) 0.00792(12) 0.0213(4) Uani 1 1 d . . . . .
O4 O 0.3326(4) 0.38761(14) -0.05572(12) 0.0550(7) Uani 1 1 d . . . . .
O5 O 0.2182(3) 0.36515(10) 0.04116(11) 0.0332(5) Uani 1 1 d . . . . .
O6 O 0.5002(3) 0.39195(8) 0.04006(11) 0.0273(4) Uani 1 1 d . . . . .
S1 S 0.22017(8) 0.58816(2) 0.49972(3) 0.01481(11) Uani 1 1 d . . . . .
O1 O 0.4027(2) 0.57493(8) 0.47712(9) 0.0199(3) Uani 1 1 d . . . . .
O2 O 0.1924(2) 0.56573(7) 0.56908(9) 0.0197(3) Uani 1 1 d . . . . .
O3 O 0.0750(2) 0.57101(8) 0.44913(9) 0.0211(4) Uani 1 1 d . . . . .
N1 N 0.1660(3) 0.84174(9) 0.52324(12) 0.0228(4) Uani 1 1 d . . . . .
H1A H 0.255187 0.858994 0.502433 0.027 Uiso 1 1 d R U . . .
H1B H 0.060515 0.853901 0.504107 0.027 Uiso 1 1 d R U . . .
C1 C 0.2085(3) 0.66358(10) 0.50488(12) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.0397(3) 0.68946(10) 0.51308(13) 0.0182(4) Uani 1 1 d . . . . .
H2 H -0.066011 0.666373 0.515212 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0253(3) 0.74824(10) 0.51811(14) 0.0195(5) Uani 1 1 d . . . . .
H3 H -0.090283 0.765183 0.523474 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1806(3) 0.78343(10) 0.51535(12) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.3498(3) 0.75681(10) 0.50702(13) 0.0188(4) Uani 1 1 d . . . . .
H5 H 0.456175 0.779599 0.505081 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3628(3) 0.69772(10) 0.50162(12) 0.0178(4) Uani 1 1 d . . . . .
H6 H 0.477619 0.680459 0.495672 0.021 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 O10 2.2844(18) . ?
Cd1 O8 2.3132(17) . ?
Cd1 O7 2.3257(18) . ?
Cd1 N31 2.328(2) . ?
Cd1 N21 2.360(2) . ?
Cd1 N11 2.364(2) . ?
N11 C16 1.345(3) . ?
N11 C12 1.345(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 C24 1.482(3) 2_645 ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N21 C26 1.342(3) . ?
N21 C22 1.344(3) . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(3) . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N31 C36 1.333(3) . ?
N31 C32 1.342(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(3) . ?
C34 C34 1.489(4) 3_565 ?
C35 C36 1.384(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N41 C42 1.342(4) . ?
N41 C46 1.343(3) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(3) . ?
C44 C54 1.486(3) . ?
C45 C46 1.383(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N51 C52 1.341(3) . ?
N51 C56 1.342(3) . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.401(3) . ?
C55 C56 1.382(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O7 H7A 0.8713 . ?
O7 H7B 0.8708 . ?
O8 H8A 0.8716 . ?
O8 H8B 0.8725 . ?
O10 H10A 0.8732 . ?
O10 H10B 0.8741 . ?
O9 H9A 0.8698 . ?
O9 H9B 0.8709 . ?
N2 O4 1.231(3) . ?
N2 O5 1.252(3) . ?
N2 O6 1.258(3) . ?
S1 O2 1.4570(18) . ?
S1 O3 1.4573(18) . ?
S1 O1 1.4698(18) . ?
S1 C1 1.767(2) . ?
N1 C4 1.376(3) . ?
N1 H1A 0.8861 . ?
N1 H1B 0.8857 . ?
C1 C6 1.393(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 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
O10 Cd1 O8 86.63(6) . . ?
O10 Cd1 O7 168.71(6) . . ?
O8 Cd1 O7 85.06(7) . . ?
O10 Cd1 N31 89.48(7) . . ?
O8 Cd1 N31 172.58(7) . . ?
O7 Cd1 N31 99.59(7) . . ?
O10 Cd1 N21 89.96(6) . . ?
O8 Cd1 N21 86.45(6) . . ?
O7 Cd1 N21 97.13(6) . . ?
N31 Cd1 N21 87.23(7) . . ?
O10 Cd1 N11 87.17(6) . . ?
O8 Cd1 N11 98.45(6) . . ?
O7 Cd1 N11 86.51(6) . . ?
N31 Cd1 N11 87.65(7) . . ?
N21 Cd1 N11 174.15(7) . . ?
C16 N11 C12 117.4(2) . . ?
C16 N11 Cd1 120.53(15) . . ?
C12 N11 Cd1 120.98(15) . . ?
N11 C12 C13 123.3(2) . . ?
N11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 117.2(2) . . ?
C15 C14 C24 120.8(2) . 2_645 ?
C13 C14 C24 122.0(2) . 2_645 ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N11 C16 C15 122.9(2) . . ?
N11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C26 N21 C22 117.5(2) . . ?
C26 N21 Cd1 117.90(15) . . ?
C22 N21 Cd1 123.80(15) . . ?
N21 C22 C23 122.9(2) . . ?
N21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 119.6(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 117.3(2) . . ?
C25 C24 C14 121.1(2) . 2_655 ?
C23 C24 C14 121.6(2) . 2_655 ?
C26 C25 C24 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N21 C26 C25 123.3(2) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C36 N31 C32 118.1(2) . . ?
C36 N31 Cd1 115.38(16) . . ?
C32 N31 Cd1 126.52(16) . . ?
N31 C32 C33 122.2(2) . . ?
N31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 117.1(2) . . ?
C33 C34 C34 121.9(3) . 3_565 ?
C35 C34 C34 121.0(3) . 3_565 ?
C36 C35 C34 119.4(2) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
N31 C36 C35 123.1(2) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C42 N41 C46 116.9(2) . . ?
N41 C42 C43 123.5(2) . . ?
N41 C42 H42 118.3 . . ?
C43 C42 H42 118.3 . . ?
C42 C43 C44 119.4(2) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 117.1(2) . . ?
C45 C44 C54 120.9(2) . . ?
C43 C44 C54 122.0(2) . . ?
C46 C45 C44 119.4(2) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
N41 C46 C45 123.6(2) . . ?
N41 C46 H46 118.2 . . ?
C45 C46 H46 118.2 . . ?
C52 N51 C56 116.6(2) . . ?
N51 C52 C53 123.7(2) . . ?
N51 C52 H52 118.2 . . ?
C53 C52 H52 118.2 . . ?
C52 C53 C54 119.4(2) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C53 C54 C55 117.2(2) . . ?
C53 C54 C44 122.0(2) . . ?
C55 C54 C44 120.8(2) . . ?
C56 C55 C54 119.2(2) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
N51 C56 C55 123.8(2) . . ?
N51 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
Cd1 O7 H7A 109.6 . . ?
Cd1 O7 H7B 109.6 . . ?
H7A O7 H7B 104.4 . . ?
Cd1 O8 H8A 109.5 . . ?
Cd1 O8 H8B 109.5 . . ?
H8A O8 H8B 104.4 . . ?
Cd1 O10 H10A 109.7 . . ?
Cd1 O10 H10B 109.7 . . ?
H10A O10 H10B 104.3 . . ?
H9A O9 H9B 104.5 . . ?
O4 N2 O5 120.2(2) . . ?
O4 N2 O6 120.0(2) . . ?
O5 N2 O6 119.7(2) . . ?
O2 S1 O3 111.90(11) . . ?
O2 S1 O1 112.04(10) . . ?
O3 S1 O1 113.13(11) . . ?
O2 S1 C1 107.30(11) . . ?
O3 S1 C1 105.97(11) . . ?
O1 S1 C1 105.94(11) . . ?
C4 N1 H1A 109.6 . . ?
C4 N1 H1B 110.2 . . ?
H1A N1 H1B 108.8 . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 S1 121.73(18) . . ?
C2 C1 S1 118.93(18) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
N1 C4 C5 121.7(2) . . ?
N1 C4 C3 120.2(2) . . ?
C5 C4 C3 118.1(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?

_refine_diff_density_max         1.246
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.094

