# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2
_audit_block_doi                 10.5517/ccdc.csd.cc26l3c9
_database_code_depnum_ccdc_archive 'CCDC 2043190'
loop_
_audit_author_name
_audit_author_address
'fu tsfmmiao'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2020-11-09 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H13 Cd N2 O5 S'
_chemical_formula_sum            'C15 H13 Cd N2 O5 S'
_chemical_formula_weight         445.73
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2638(3)
_cell_length_b                   10.7726(4)
_cell_length_c                   12.3880(4)
_cell_angle_alpha                111.317(3)
_cell_angle_beta                 96.567(3)
_cell_angle_gamma                105.524(4)
_cell_volume                     729.15(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8710
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.4010
_cell_measurement_theta_min      2.2070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             442
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16486
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2733
_reflns_number_total             2856
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+0.4866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O5(H5A)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C12(H12), C3(H3), C13(H13), C5(H5), C4(H4), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.58006(3) 1.03331(2) 0.86666(2) 0.01785(7) Uani 1 1 d . . . . .
S1 S 0.59352(10) 0.51427(6) 0.82555(5) 0.02134(13) Uani 1 1 d . . . . .
O4 O 0.3286(3) 0.15856(17) 0.85526(15) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.4038(3) 0.85187(17) 0.92155(15) 0.0245(4) Uani 1 1 d . . . . .
O5 O 0.9537(3) 1.1463(2) 0.94379(18) 0.0326(4) Uani 1 1 d . . . . .
H5A H 0.999806 1.149188 1.016991 0.049 Uiso 1 1 d GR . . . .
O1 O 0.7084(3) 0.81433(19) 0.85795(17) 0.0314(4) Uani 1 1 d . . . . .
O3 O 0.6205(3) 0.2336(2) 0.7836(2) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.4503(3) 0.8894(2) 0.67196(17) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.4175(3) 0.7906(2) 0.47738(18) 0.0246(4) Uani 1 1 d . . . . .
H2 H 0.453568 0.772247 0.409699 0.029 Uiso 1 1 calc R . . . .
C15 C 0.4515(4) 0.2483(2) 0.8242(2) 0.0204(5) Uani 1 1 d . . . . .
C14 C 0.3965(4) 0.3794(2) 0.8413(2) 0.0188(5) Uani 1 1 d . . . . .
C12 C 0.2406(4) 0.5587(2) 0.8959(2) 0.0210(5) Uani 1 1 d . . . . .
H12 H 0.134473 0.601861 0.921436 0.025 Uiso 1 1 calc R . . . .
C2 C 0.2307(4) 0.7895(2) 0.6183(2) 0.0202(5) Uani 1 1 d . . . . .
C3 C 0.0479(4) 0.7528(3) 0.6676(2) 0.0272(5) Uani 1 1 d . . . . .
H3 H 0.060208 0.793370 0.749395 0.033 Uiso 1 1 calc R . . . .
C13 C 0.2177(4) 0.4186(2) 0.8783(2) 0.0216(5) Uani 1 1 d . . . . .
H13 H 0.094107 0.358981 0.890436 0.026 Uiso 1 1 calc R . . . .
C1 C 0.5545(4) 0.8865(2) 0.5845(2) 0.0201(5) Uani 1 1 d . . . . .
C10 C 0.5243(4) 0.7725(2) 0.8843(2) 0.0213(5) Uani 1 1 d . . . . .
C11 C 0.4366(4) 0.6243(2) 0.87136(19) 0.0193(5) Uani 1 1 d . . . . .
C7 C 0.2097(4) 0.7272(3) 0.4955(2) 0.0236(5) Uani 1 1 d . . . . .
C8 C 0.7921(4) 0.9784(3) 0.6018(2) 0.0230(5) Uani 1 1 d . . . . .
H8A H 0.893879 0.962705 0.656798 0.028 Uiso 1 1 calc R . . . .
H8B H 0.800481 1.076458 0.638533 0.028 Uiso 1 1 calc R . . . .
C9 C 0.8765(4) 0.9539(3) 0.4876(2) 0.0229(5) Uani 1 1 d . . . . .
H9A H 0.863482 0.855198 0.448609 0.028 Uiso 1 1 calc R . . . .
H9B H 0.780931 0.974580 0.433757 0.028 Uiso 1 1 calc R . . . .
C5 C -0.1709(5) 0.5901(3) 0.4675(3) 0.0358(6) Uani 1 1 d . . . . .
H5 H -0.308490 0.522650 0.418340 0.043 Uiso 1 1 calc R . . . .
C4 C -0.1526(4) 0.6534(3) 0.5899(3) 0.0331(6) Uani 1 1 d . . . . .
H4 H -0.278833 0.627961 0.619936 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0090(5) 0.6248(3) 0.4174(2) 0.0320(6) Uani 1 1 d . . . . .
H6 H -0.003050 0.582098 0.335848 0.038 Uiso 1 1 calc R . . . .
H5B H 1.050(7) 1.141(4) 0.910(3) 0.056(12) 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
Cd1 O4 2.3551(17) 1_565 ?
Cd1 O2 2.3418(17) . ?
Cd1 O2 2.4365(17) 2_677 ?
Cd1 O5 2.2338(19) . ?
Cd1 N1 2.2450(19) . ?
S1 C14 1.724(2) . ?
S1 C11 1.720(2) . ?
O4 C15 1.271(3) . ?
O2 C10 1.285(3) . ?
O5 H5A 0.9063 . ?
O5 H5B 0.77(4) . ?
O1 C10 1.247(3) . ?
O3 C15 1.245(3) . ?
N1 C2 1.404(3) . ?
N1 C1 1.322(3) . ?
N2 H2 0.8600 . ?
N2 C1 1.354(3) . ?
N2 C7 1.383(3) . ?
C15 C14 1.489(3) . ?
C14 C13 1.368(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.408(3) . ?
C12 C11 1.370(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.395(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(4) . ?
C13 H13 0.9300 . ?
C1 C8 1.492(3) . ?
C10 C11 1.483(3) . ?
C7 C6 1.392(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(3) . ?
C9 C9 1.524(4) 2_776 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.393(4) . ?
C5 C6 1.378(4) . ?
C4 H4 0.9300 . ?
C6 H6 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
O4 Cd1 O2 81.22(6) 1_565 2_677 ?
O2 Cd1 O4 108.49(6) . 1_565 ?
O2 Cd1 O2 74.19(6) . 2_677 ?
O5 Cd1 O4 120.97(7) . 1_565 ?
O5 Cd1 O2 77.94(7) . 2_677 ?
O5 Cd1 O2 117.45(7) . . ?
O5 Cd1 N1 120.14(7) . . ?
N1 Cd1 O4 91.89(6) . 1_565 ?
N1 Cd1 O2 161.32(7) . 2_677 ?
N1 Cd1 O2 91.83(7) . . ?
C11 S1 C14 91.38(11) . . ?
C15 O4 Cd1 98.77(14) . 1_545 ?
Cd1 O2 Cd1 105.81(6) . 2_677 ?
C10 O2 Cd1 121.07(14) . 2_677 ?
C10 O2 Cd1 98.31(14) . . ?
Cd1 O5 H5A 112.7 . . ?
Cd1 O5 H5B 127(3) . . ?
H5A O5 H5B 109.0 . . ?
C2 N1 Cd1 125.39(15) . . ?
C1 N1 Cd1 128.21(16) . . ?
C1 N1 C2 106.27(19) . . ?
C1 N2 H2 125.9 . . ?
C1 N2 C7 108.2(2) . . ?
C7 N2 H2 125.9 . . ?
O4 C15 C14 118.6(2) . . ?
O3 C15 O4 122.9(2) . . ?
O3 C15 C14 118.5(2) . . ?
C15 C14 S1 117.93(17) . . ?
C13 C14 S1 111.48(17) . . ?
C13 C14 C15 130.3(2) . . ?
C13 C12 H12 123.7 . . ?
C11 C12 H12 123.7 . . ?
C11 C12 C13 112.5(2) . . ?
C3 C2 N1 130.7(2) . . ?
C3 C2 C7 120.8(2) . . ?
C7 C2 N1 108.5(2) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(2) . . ?
C4 C3 H3 121.5 . . ?
C14 C13 C12 112.8(2) . . ?
C14 C13 H13 123.6 . . ?
C12 C13 H13 123.6 . . ?
N1 C1 N2 111.4(2) . . ?
N1 C1 C8 124.2(2) . . ?
N2 C1 C8 124.3(2) . . ?
O2 C10 C11 117.8(2) . . ?
O1 C10 O2 122.9(2) . . ?
O1 C10 C11 119.3(2) . . ?
C12 C11 S1 111.75(17) . . ?
C12 C11 C10 128.3(2) . . ?
C10 C11 S1 119.95(18) . . ?
N2 C7 C2 105.5(2) . . ?
N2 C7 C6 132.4(2) . . ?
C6 C7 C2 122.1(2) . . ?
C1 C8 H8A 108.6 . . ?
C1 C8 H8B 108.6 . . ?
C1 C8 C9 114.5(2) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C9 C9 C8 111.7(3) 2_776 . ?
C9 C9 H9A 109.3 2_776 . ?
C9 C9 H9B 109.3 2_776 . ?
H9A C9 H9B 107.9 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.8(2) . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C7 C6 H6 121.8 . . ?
C5 C6 C7 116.4(2) . . ?
C5 C6 H6 121.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mm-18
_database_code_depnum_ccdc_archive 'CCDC 2076635'
loop_
_audit_author_name
_audit_author_address
'fu tsfmmiao'
;North China University of Science and Technology
China
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 Cd N2 O4'
_chemical_formula_sum            'C15 H10 Cd N O4'
_chemical_formula_weight         380.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5153(6)
_cell_length_b                   9.8544(8)
_cell_length_c                   10.3104(9)
_cell_angle_alpha                62.368(8)
_cell_angle_beta                 76.205(7)
_cell_angle_gamma                67.714(7)
_cell_volume                     624.13(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9450
_cell_measurement_theta_min      2.2400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17532
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.444
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50    1.50    --   20.00  54.00-158.13  368
  2  ω    -74.00 110.00   0.50    1.50    --   20.00  54.00  90.00  368
  3  ω    -74.00 110.00   0.50    1.50    --   20.00  54.00 -90.00  368
  4  ω    -74.00 110.00   0.50    1.50    --   20.00  54.00  -1.58  368
  5  ω    -74.00 110.00   0.50    1.50    --   20.00  54.00  -1.58  368
  6  ω    -74.00 110.00   0.50    1.50    --   20.00  54.00-180.00  368
  7  ω    -74.00 110.00   0.50    1.50    --   20.00  54.00  60.00  368
  8  ω    -71.00  64.00   0.50    1.50    --   20.00  54.00-120.00  270
  9  ω    -74.00 107.00   0.50    1.50    --   20.00  54.00 -30.00  362
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0463473000
_diffrn_orient_matrix_UB_12      -0.0844041000
_diffrn_orient_matrix_UB_13      0.0258007000
_diffrn_orient_matrix_UB_21      0.0303549000
_diffrn_orient_matrix_UB_22      0.0087515000
_diffrn_orient_matrix_UB_23      -0.0733150000
_diffrn_orient_matrix_UB_31      0.0859949000
_diffrn_orient_matrix_UB_32      0.0106361000
_diffrn_orient_matrix_UB_33      0.0049020000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3225
_reflns_number_total             3598
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+0.7084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C11(H11), C12(H12), C14(H14), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.79793(3) 0.51687(2) 0.88972(2) 0.01740(7) Uani 1 1 d . . . . .
O2 O 0.0717(3) 0.3252(3) 1.0571(2) 0.0213(4) Uani 1 1 d . . . . .
O3 O 0.4217(3) 0.4202(2) 0.9377(2) 0.0218(4) Uani 1 1 d . . . . .
O1 O 0.1066(3) 0.3622(3) 0.8242(2) 0.0228(5) Uani 1 1 d . . . . .
O4 O 0.7382(3) 0.2868(3) 0.9466(3) 0.0257(5) Uani 1 1 d . . . . .
N2 N 0.7694(4) 0.7331(3) 0.4111(3) 0.0243(6) Uani 1 1 d . . . . .
H2 H 0.778961 0.722579 0.331212 0.029 Uiso 1 1 calc R . . . .
N1 N 0.7410(4) 0.6719(3) 0.6512(3) 0.0204(5) Uani 1 1 d . . . . .
C5 C 0.1640(4) 0.2889(3) 0.9512(3) 0.0174(5) Uani 1 1 d . . . . .
C8 C 0.7526(4) 0.6190(4) 0.5498(3) 0.0205(6) Uani 1 1 d . . . . .
C3 C 0.5291(4) 0.1432(3) 0.9759(3) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.3426(4) 0.1414(3) 0.9789(3) 0.0151(5) Uani 1 1 d . . . . .
C9 C 0.7685(5) 0.8692(4) 0.4208(3) 0.0227(6) Uani 1 1 d . . . . .
C7 C 0.7415(5) 0.4596(4) 0.5783(4) 0.0232(6) Uani 1 1 d . . . . .
H7A H 0.790808 0.380700 0.672670 0.028 Uiso 1 1 calc R . . . .
H7B H 0.823294 0.425323 0.503682 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5334(5) 0.4632(4) 0.5781(3) 0.0235(6) Uani 1 1 d . . . . .
H6A H 0.526594 0.354082 0.630019 0.028 Uiso 1 1 calc R . . . .
H6B H 0.445467 0.525443 0.630968 0.028 Uiso 1 1 calc R . . . .
C1 C 0.3147(4) -0.0017(3) 1.0041(3) 0.0166(5) Uani 1 1 d . . . . .
H1 H 0.190543 -0.003151 1.007723 0.020 Uiso 1 1 calc R . . . .
C10 C 0.7492(5) 0.8302(4) 0.5722(3) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.5658(4) 0.2939(3) 0.9530(3) 0.0168(5) Uani 1 1 d . . . . .
C11 C 0.7414(5) 0.9443(4) 0.6198(4) 0.0281(7) Uani 1 1 d . . . . .
H11 H 0.727704 0.921329 0.719278 0.034 Uiso 1 1 calc R . . . .
C12 C 0.7546(6) 1.0926(4) 0.5139(4) 0.0318(8) Uani 1 1 d . . . . .
H12 H 0.749389 1.170149 0.543434 0.038 Uiso 1 1 calc R . . . .
C14 C 0.7843(6) 1.0192(4) 0.3137(4) 0.0319(8) Uani 1 1 d . . . . .
H14 H 0.799724 1.042941 0.213994 0.038 Uiso 1 1 calc R . . . .
C13 C 0.7758(6) 1.1295(4) 0.3636(4) 0.0333(8) Uani 1 1 d . . . . .
H13 H 0.784221 1.230572 0.295983 0.040 Uiso 1 1 calc R . . . .


_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 O2 2.550(2) 1_655 ?
Cd1 O2 2.426(2) 2_667 ?
Cd1 O3 2.263(2) 2_667 ?
Cd1 O1 2.385(2) 1_655 ?
Cd1 O4 2.258(2) . ?
Cd1 N1 2.255(3) . ?
O2 C5 1.271(4) . ?
O3 C4 1.274(4) . ?
O1 C5 1.256(4) . ?
O4 C4 1.258(4) . ?
N2 H2 0.8600 . ?
N2 C8 1.362(4) . ?
N2 C9 1.387(4) . ?
N1 C8 1.341(4) . ?
N1 C10 1.403(4) . ?
C5 C2 1.521(4) . ?
C8 C7 1.491(4) . ?
C3 C2 1.401(4) . ?
C3 C1 1.405(4) 2_657 ?
C3 C4 1.514(4) . ?
C2 C1 1.399(4) . ?
C9 C10 1.409(4) . ?
C9 C14 1.406(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.551(4) . ?
C6 C6 1.548(6) 2_666 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1 0.9300 . ?
C10 C11 1.400(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.402(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.378(5) . ?
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
O2 Cd1 O2 71.39(8) 2_667 1_655 ?
O3 Cd1 O2 77.14(7) 2_667 2_667 ?
O3 Cd1 O2 96.96(7) 2_667 1_655 ?
O3 Cd1 O1 150.10(8) 2_667 1_655 ?
O1 Cd1 O2 93.94(7) 1_655 2_667 ?
O1 Cd1 O2 53.34(7) 1_655 1_655 ?
O4 Cd1 O2 83.04(8) . 1_655 ?
O4 Cd1 O2 151.80(8) . 2_667 ?
O4 Cd1 O3 94.84(8) . 2_667 ?
O4 Cd1 O1 79.55(8) . 1_655 ?
N1 Cd1 O2 141.77(9) . 1_655 ?
N1 Cd1 O2 101.51(8) . 2_667 ?
N1 Cd1 O3 118.55(9) . 2_667 ?
N1 Cd1 O1 91.08(9) . 1_655 ?
N1 Cd1 O4 105.98(9) . . ?
Cd1 O2 Cd1 108.61(8) 2_667 1_455 ?
C5 O2 Cd1 87.56(17) . 1_455 ?
C5 O2 Cd1 113.83(18) . 2_667 ?
C4 O3 Cd1 129.35(19) . 2_667 ?
C5 O1 Cd1 95.51(18) . 1_455 ?
C4 O4 Cd1 117.79(19) . . ?
C8 N2 H2 125.9 . . ?
C8 N2 C9 108.3(3) . . ?
C9 N2 H2 125.9 . . ?
C8 N1 Cd1 126.1(2) . . ?
C8 N1 C10 105.7(3) . . ?
C10 N1 Cd1 125.40(19) . . ?
O2 C5 C2 119.8(3) . . ?
O1 C5 O2 122.9(3) . . ?
O1 C5 C2 117.0(3) . . ?
N2 C8 C7 121.9(3) . . ?
N1 C8 N2 111.6(3) . . ?
N1 C8 C7 126.4(3) . . ?
C2 C3 C1 119.3(2) . 2_657 ?
C2 C3 C4 121.5(2) . . ?
C1 C3 C4 119.2(2) 2_657 . ?
C3 C2 C5 124.0(2) . . ?
C1 C2 C5 116.4(2) . . ?
C1 C2 C3 119.6(2) . . ?
N2 C9 C10 105.3(3) . . ?
N2 C9 C14 132.4(3) . . ?
C14 C9 C10 122.3(3) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C8 C7 C6 112.9(3) . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C6 C6 C7 113.3(3) 2_666 . ?
C6 C6 H6A 108.9 2_666 . ?
C6 C6 H6B 108.9 2_666 . ?
H6A C6 H6B 107.7 . . ?
C3 C1 H1 119.4 2_657 . ?
C2 C1 C3 121.1(3) . 2_657 ?
C2 C1 H1 119.4 . . ?
N1 C10 C9 109.2(3) . . ?
C11 C10 N1 131.1(3) . . ?
C11 C10 C9 119.7(3) . . ?
O3 C4 C3 118.2(3) . . ?
O4 C4 O3 124.3(3) . . ?
O4 C4 C3 117.4(2) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C9 C14 H14 121.6 . . ?
C13 C14 C9 116.7(3) . . ?
C13 C14 H14 121.6 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.739
