# 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_lq20027
_database_code_depnum_ccdc_archive 'CCDC 2045811'
loop_
_audit_author_name
_audit_author_address
'qing liu'
;fjirsm
China
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2020-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H11 Cl N2 O4 Zn, O'
_chemical_formula_sum            'C18 H0.25 Cl N2 O5 Zn'
_chemical_formula_weight         425.27
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.5044(13)
_cell_length_b                   7.5706(5)
_cell_length_c                   17.2282(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.423(2)
_cell_angle_gamma                90
_cell_volume                     1895.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2232
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_colour_modifier   'Light Yellow'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             837
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10070
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_temperature      301.18
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                2628
_reflns_number_total             3104
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         2.419
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.274
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.444
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0997
_refine_ls_restrained_S_all      1.444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3133
_refine_ls_wR_factor_ref         0.3304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C18(H18), C10(H10), C9(H9), C7(H7), C6(H6), C1(H1), C5(H5), C2(H2),
 C8(H8), C15(H15)
;
_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
Zn1 Zn 1.23277(5) 0.45235(10) 0.89650(5) 0.0284(5) Uani 1 1 d . . . . .
Cl1 Cl 1.2556(3) 0.1910(5) 0.9842(2) 0.0955(11) Uani 1 1 d . . . . .
O1 O 0.3462(5) 0.3943(10) 0.8341(5) 0.0693(19) Uani 1 1 d . . . . .
N1 N 1.0762(7) 0.4575(12) 0.8466(7) 0.073(3) Uani 1 1 d . . . . .
N2 N 0.5923(6) 0.5459(9) 0.7174(6) 0.053(2) Uani 1 1 d . . . . .
O2 O 0.2266(6) 0.5523(11) 0.7646(7) 0.093(3) Uani 1 1 d . . . . .
O3 O 0.2243(6) 0.8343(12) 0.4972(6) 0.098(3) Uani 1 1 d . . . . .
O4 O 0.3540(7) 0.8536(15) 0.4754(6) 0.113(4) Uani 1 1 d . . . . .
C12 C 0.4479(8) 0.5140(14) 0.7427(8) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.4780 0.4526 0.7914 0.077 Uiso 1 1 calc R . . . .
C18 C 0.4501(6) 0.6618(12) 0.6162(7) 0.061(2) Uani 1 1 d . . . . .
H18 H 0.4824 0.6970 0.5824 0.073 Uiso 1 1 calc R . . . .
C10 C 1.0228(8) 0.5165(16) 0.7692(7) 0.067(3) Uani 1 1 d . . . . .
H10 H 1.0532 0.5549 0.7343 0.081 Uiso 1 1 calc R . . . .
C11 C 0.4955(7) 0.5729(13) 0.6912(7) 0.056(2) Uani 1 1 d . . . . .
C13 C 0.3544(7) 0.5510(11) 0.7181(7) 0.057(3) Uani 1 1 d . . . . .
C9 C 0.9289(8) 0.5231(16) 0.7395(8) 0.067(3) Uani 1 1 d . . . . .
H9 H 0.8967 0.5543 0.6848 0.081 Uiso 1 1 calc R . . . .
C7 C 0.6293(8) 0.4920(17) 0.6624(8) 0.070(3) Uani 1 1 d . . . . .
H7 H 0.5921 0.4757 0.6074 0.084 Uiso 1 1 calc R . . . .
C6 C 0.6464(8) 0.5899(15) 0.7947(7) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.6193 0.6357 0.8308 0.081 Uiso 1 1 calc R . . . .
C3 C 0.8817(7) 0.4809(13) 0.7946(7) 0.058(2) Uani 1 1 d . . . . .
C16 C 0.3563(7) 0.6965(14) 0.5934(6) 0.062(2) Uani 1 1 d . . . . .
C1 C 1.0258(9) 0.4125(18) 0.8949(7) 0.073(3) Uani 1 1 d . . . . .
H1 H 1.0577 0.3715 0.9481 0.088 Uiso 1 1 calc R . . . .
C5 C 0.7423(8) 0.5693(14) 0.8228(8) 0.064(3) Uani 1 1 d . . . . .
H5 H 0.7789 0.5986 0.8767 0.077 Uiso 1 1 calc R . . . .
C2 C 0.9342(9) 0.4231(18) 0.8712(7) 0.081(4) Uani 1 1 d . . . . .
H2 H 0.9056 0.3899 0.9082 0.097 Uiso 1 1 calc R . . . .
C14 C 0.3063(8) 0.4905(15) 0.7761(8) 0.064(3) Uani 1 1 d . . . . .
C8 C 0.7256(7) 0.4593(12) 0.6875(8) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.7510 0.4093 0.6510 0.072 Uiso 1 1 calc R . . . .
C15 C 0.3082(6) 0.6387(14) 0.6459(6) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.2455 0.6605 0.6312 0.074 Uiso 1 1 calc R . . . .
C17 C 0.3062(8) 0.7972(15) 0.5155(7) 0.067(3) Uani 1 1 d . . . . .
C4 C 0.7802(7) 0.5031(15) 0.7664(7) 0.060(2) Uani 1 1 d . . . . .
O1AA O 0.4752(9) 0.2201(19) 0.5708(7) 0.156(5) Uani 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
Zn1 Cl1 2.439(3) . ?
Zn1 O1 2.400(7) 1_655 ?
Zn1 N1 2.275(10) . ?
Zn1 O2 2.365(11) 1_655 ?
Zn1 O3 2.408(8) 4_676 ?
Zn1 O4 2.399(9) 4_676 ?
O1 Zn1 2.400(7) 1_455 ?
O1 C14 1.218(14) . ?
N1 C10 1.375(15) . ?
N1 C1 1.368(14) . ?
N2 C11 1.423(13) . ?
N2 C7 1.331(14) . ?
N2 C6 1.345(14) . ?
O2 Zn1 2.365(11) 1_455 ?
O2 C14 1.270(13) . ?
O3 Zn1 2.408(8) 4_475 ?
O3 C17 1.230(14) . ?
O4 Zn1 2.399(9) 4_475 ?
O4 C17 1.250(14) . ?
C12 C11 1.409(16) . ?
C12 C13 1.390(16) . ?
C18 C11 1.408(15) . ?
C18 C16 1.393(13) . ?
C10 C9 1.366(15) . ?
C13 C14 1.510(16) . ?
C13 C15 1.370(14) . ?
C9 C3 1.422(15) . ?
C7 C8 1.425(16) . ?
C6 C5 1.402(15) . ?
C3 C2 1.359(16) . ?
C3 C4 1.486(15) . ?
C16 C15 1.426(14) . ?
C16 C17 1.503(14) . ?
C1 C2 1.336(18) . ?
C5 C4 1.392(15) . ?
C8 C4 1.368(16) . ?

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 Zn1 Cl1 99.09(19) 1_655 . ?
O1 Zn1 O3 132.7(3) 1_655 4_676 ?
N1 Zn1 Cl1 98.8(3) . . ?
N1 Zn1 O1 133.3(3) . 1_655 ?
N1 Zn1 O2 87.2(3) . 1_655 ?
N1 Zn1 O3 86.6(3) . 4_676 ?
N1 Zn1 O4 136.5(4) . 4_676 ?
O2 Zn1 Cl1 143.4(2) 1_655 . ?
O2 Zn1 O1 54.5(3) 1_655 1_655 ?
O2 Zn1 O3 118.9(3) 1_655 4_676 ?
O2 Zn1 O4 96.3(4) 1_655 4_676 ?
O3 Zn1 Cl1 97.5(3) 4_676 . ?
O4 Zn1 Cl1 103.3(3) 4_676 . ?
O4 Zn1 O1 79.3(3) 4_676 1_655 ?
O4 Zn1 O3 53.8(3) 4_676 4_676 ?
C14 O1 Zn1 91.0(6) . 1_455 ?
C10 N1 Zn1 125.0(8) . . ?
C1 N1 Zn1 121.8(8) . . ?
C1 N1 C10 113.1(10) . . ?
C7 N2 C11 119.1(10) . . ?
C7 N2 C6 120.4(10) . . ?
C6 N2 C11 120.2(9) . . ?
C14 O2 Zn1 91.3(8) . 1_455 ?
C17 O3 Zn1 91.5(7) . 4_475 ?
C17 O4 Zn1 91.4(7) . 4_475 ?
C13 C12 C11 117.7(11) . . ?
C16 C18 C11 119.2(10) . . ?
C9 C10 N1 125.3(11) . . ?
C12 C11 N2 118.7(10) . . ?
C18 C11 N2 119.6(9) . . ?
C18 C11 C12 121.6(10) . . ?
C12 C13 C14 116.1(10) . . ?
C15 C13 C12 122.2(11) . . ?
C15 C13 C14 121.7(10) . . ?
C10 C9 C3 118.1(11) . . ?
N2 C7 C8 120.2(11) . . ?
N2 C6 C5 122.3(10) . . ?
C9 C3 C4 119.3(10) . . ?
C2 C3 C9 116.5(11) . . ?
C2 C3 C4 124.1(10) . . ?
C18 C16 C15 119.2(9) . . ?
C18 C16 C17 120.7(10) . . ?
C15 C16 C17 120.1(9) . . ?
C2 C1 N1 124.8(11) . . ?
C4 C5 C6 117.0(11) . . ?
C1 C2 C3 121.9(11) . . ?
O1 C14 O2 122.4(11) . . ?
O1 C14 C13 119.9(10) . . ?
O2 C14 C13 117.6(11) . . ?
C4 C8 C7 118.6(10) . . ?
C13 C15 C16 120.1(9) . . ?
O3 C17 O4 122.6(10) . . ?
O3 C17 C16 120.6(10) . . ?
O4 C17 C16 116.5(10) . . ?
C5 C4 C3 118.0(10) . . ?
C8 C4 C3 120.9(10) . . ?
C8 C4 C5 121.1(10) . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 2045812'
loop_
_audit_author_name
_audit_author_address
'qing liu'
;fjirsm
China
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H11 Cd Cl N2 O4, H2 O'
_chemical_formula_sum            'C18 H13 Cd Cl N2 O3.75'
_chemical_formula_weight         465.15
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   15.4911(4)
_cell_length_b                   7.5672(2)
_cell_length_c                   17.2289(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.483(3)
_cell_angle_gamma                90
_cell_volume                     1891.95(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8526
_cell_measurement_temperature    300.49(10)
_cell_measurement_theta_max      28.9570
_cell_measurement_theta_min      2.4100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.357
_diffrn_reflns_theta_min         2.421
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.49(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  45.00   0.50    0.12    --   10.36 -85.00  71.00  168
  2  ω    -11.00  54.00   0.50    0.12    --   10.36 -99.00   0.00  130
  3  ω    -42.00  -9.00   0.50    0.12    --   10.36 -19.00-180.00   66
  4  ω     -3.00  27.00   0.50    0.12    --  -11.46 -99.00 -90.00   60
  5  ω      8.00  34.00   0.50    0.12    --  -11.46 -99.00 -60.00   52
  6  ω    -50.00  36.00   0.50    0.12    --  -11.46  85.00-169.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0394225000
_diffrn_orient_matrix_UB_12      0.0548887000
_diffrn_orient_matrix_UB_13      0.0158522000
_diffrn_orient_matrix_UB_21      0.0262043000
_diffrn_orient_matrix_UB_22      -0.0621608000
_diffrn_orient_matrix_UB_23      -0.0132520000
_diffrn_orient_matrix_UB_31      -0.0122156000
_diffrn_orient_matrix_UB_32      0.0437021000
_diffrn_orient_matrix_UB_33      -0.0387738000
_diffrn_oxdiff_digest_frames     
;
01c30b391bfadfe8529de5e2ea63ea7ecf00648d978
;
_diffrn_oxdiff_digest_hkl        
;
01af0a42b847256aa6008bdb5c71a390b9a7d4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode 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                3496
_reflns_number_total             4158
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_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         2.938
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.436
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C18(H18), C5(H5), C15(H15), C10(H10), C9(H9), C7(H7),
 C8(H8), C2(H2), C1(H1)
;
_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 -0.22694(2) 0.54177(4) 0.10064(2) 0.03083(19) Uani 1 1 d . . . . .
Cl1 Cl -0.24239(12) 0.81185(19) 0.01809(9) 0.0579(4) Uani 1 1 d . . . . .
O1 O 0.6556(3) 0.6019(5) 0.1585(2) 0.0451(9) Uani 1 1 d . . . . .
O2 O 0.7760(3) 0.4421(5) 0.2298(3) 0.0489(10) Uani 1 1 d . . . . .
N2 N 0.4119(3) 0.4476(4) 0.2831(2) 0.0298(9) Uani 1 1 d . . . . .
N1 N -0.0682(3) 0.5318(5) 0.1547(3) 0.0367(10) Uani 1 1 d . . . . .
O3 O 0.7849(3) 0.1657(5) 0.4961(2) 0.0544(10) Uani 1 1 d . . . . .
O4 O 0.6583(3) 0.1558(6) 0.5235(2) 0.0632(12) Uani 1 1 d . . . . .
C12 C 0.5565(3) 0.4767(6) 0.2549(3) 0.0321(10) Uani 1 1 d . . . . .
H12 H 0.5237 0.5327 0.2052 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5123(3) 0.4220(6) 0.3081(3) 0.0296(9) Uani 1 1 d . . . . .
C13 C 0.6497(3) 0.4470(5) 0.2766(3) 0.0302(10) Uani 1 1 d . . . . .
C6 C 0.3576(3) 0.4011(7) 0.2050(3) 0.0336(10) Uani 1 1 d . . . . .
H6 H 0.3842 0.3570 0.1683 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6522(3) 0.3100(6) 0.4037(3) 0.0313(9) Uani 1 1 d . . . . .
C18 C 0.5580(3) 0.3404(6) 0.3815(3) 0.0313(9) Uani 1 1 d . . . . .
H18 H 0.5268 0.3056 0.4163 0.038 Uiso 1 1 calc R . . . .
C5 C 0.2648(3) 0.4186(7) 0.1804(3) 0.0338(10) Uani 1 1 d . . . . .
H5 H 0.2281 0.3868 0.1269 0.041 Uiso 1 1 calc R . . . .
C15 C 0.6969(3) 0.3628(6) 0.3504(3) 0.0316(9) Uani 1 1 d . . . . .
H15 H 0.7596 0.3412 0.3647 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2245(3) 0.4841(6) 0.2350(3) 0.0311(10) Uani 1 1 d . . . . .
C10 C -0.0183(4) 0.4899(8) 0.2331(3) 0.0425(12) Uani 1 1 d . . . . .
H10 H -0.0494 0.4685 0.2697 0.051 Uiso 1 1 calc R . . . .
C9 C 0.0763(4) 0.4768(8) 0.2628(4) 0.0425(13) Uani 1 1 d . . . . .
H9 H 0.1078 0.4490 0.3181 0.051 Uiso 1 1 calc R . . . .
C7 C 0.3753(4) 0.5130(7) 0.3370(3) 0.0339(10) Uani 1 1 d . . . . .
H7 H 0.4136 0.5454 0.3899 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2824(3) 0.5322(6) 0.3147(3) 0.0331(11) Uani 1 1 d . . . . .
H8 H 0.2573 0.5774 0.3523 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6972(4) 0.5018(7) 0.2171(3) 0.0357(11) Uani 1 1 d . . . . .
C3 C 0.1237(3) 0.5054(6) 0.2095(3) 0.0321(10) Uani 1 1 d . . . . .
C17 C 0.7026(4) 0.2049(6) 0.4800(3) 0.0390(11) Uani 1 1 d . . . . .
C2 C 0.0720(4) 0.5568(7) 0.1275(3) 0.0427(13) Uani 1 1 d . . . . .
H2 H 0.1011 0.5824 0.0899 0.051 Uiso 1 1 calc R . . . .
C1 C -0.0215(4) 0.5683(8) 0.1045(3) 0.0436(13) Uani 1 1 d . . . . .
H1 H -0.0548 0.6037 0.0506 0.052 Uiso 1 1 calc R . . . .
O1W O 0.5289(5) 0.7826(12) 0.4381(4) 0.127(2) Uani 1 1 d . . . . .
H1WA H 0.5205 0.7003 0.4683 0.191 Uiso 1 1 d G . . . .
H1WB H 0.5459 0.8758 0.4670 0.191 Uiso 1 1 d G . . . .


_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 Cl1 2.4533(14) . ?
Cd1 O1 2.404(3) 1_455 ?
Cd1 O2 2.334(4) 1_455 ?
Cd1 N1 2.306(4) . ?
Cd1 O3 2.444(4) 4_465 ?
Cd1 O4 2.347(4) 4_465 ?
Cd1 C14 2.673(5) 1_455 ?
Cd1 C17 2.722(5) 4_465 ?
O1 Cd1 2.404(3) 1_655 ?
O1 C14 1.246(7) . ?
O2 Cd1 2.334(4) 1_655 ?
O2 C14 1.247(7) . ?
N2 C11 1.474(6) . ?
N2 C6 1.359(6) . ?
N2 C7 1.341(7) . ?
N1 C10 1.339(7) . ?
N1 C1 1.336(7) . ?
O3 Cd1 2.444(4) 4_666 ?
O3 C17 1.242(6) . ?
O4 Cd1 2.347(4) 4_666 ?
O4 C17 1.237(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(7) . ?
C12 C13 1.377(7) . ?
C11 C18 1.363(6) . ?
C13 C15 1.381(6) . ?
C13 C14 1.515(7) . ?
C6 H6 0.9300 . ?
C6 C5 1.355(6) . ?
C16 C18 1.392(6) . ?
C16 C15 1.387(6) . ?
C16 C17 1.500(6) . ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.390(7) . ?
C15 H15 0.9300 . ?
C4 C8 1.400(7) . ?
C4 C3 1.476(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.376(8) . ?
C9 H9 0.9300 . ?
C9 C3 1.379(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(7) . ?
C8 H8 0.9300 . ?
C14 Cd1 2.673(5) 1_655 ?
C3 C2 1.414(7) . ?
C17 Cd1 2.722(5) 4_666 ?
C2 H2 0.9300 . ?
C2 C1 1.364(8) . ?
C1 H1 0.9300 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8498 . ?

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
Cl1 Cd1 C14 123.37(12) . 1_455 ?
Cl1 Cd1 C17 101.34(10) . 4_465 ?
O1 Cd1 Cl1 98.52(9) 1_455 . ?
O1 Cd1 O3 133.61(13) 1_455 4_465 ?
O1 Cd1 C14 27.78(15) 1_455 1_455 ?
O1 Cd1 C17 106.67(15) 1_455 4_465 ?
O2 Cd1 Cl1 141.92(11) 1_455 . ?
O2 Cd1 O1 55.37(13) 1_455 1_455 ?
O2 Cd1 O3 120.87(13) 1_455 4_465 ?
O2 Cd1 O4 95.30(15) 1_455 4_465 ?
O2 Cd1 C14 27.81(15) 1_455 1_455 ?
O2 Cd1 C17 112.04(14) 1_455 4_465 ?
N1 Cd1 Cl1 97.78(11) . . ?
N1 Cd1 O1 133.92(14) . 1_455 ?
N1 Cd1 O2 86.66(15) . 1_455 ?
N1 Cd1 O3 86.12(14) . 4_465 ?
N1 Cd1 O4 134.21(15) . 4_465 ?
N1 Cd1 C14 112.32(16) . 1_455 ?
N1 Cd1 C17 111.84(16) . 4_465 ?
O3 Cd1 Cl1 97.19(10) 4_465 . ?
O3 Cd1 C14 130.26(15) 4_465 1_455 ?
O3 Cd1 C17 27.14(14) 4_465 4_465 ?
O4 Cd1 Cl1 107.53(12) 4_465 . ?
O4 Cd1 O1 79.75(14) 4_465 1_455 ?
O4 Cd1 O3 53.90(13) 4_465 4_465 ?
O4 Cd1 C14 84.74(14) 4_465 1_455 ?
O4 Cd1 C17 26.98(15) 4_465 4_465 ?
C14 Cd1 C17 109.36(15) 1_455 4_465 ?
C14 O1 Cd1 88.2(3) . 1_655 ?
C14 O2 Cd1 91.4(3) . 1_655 ?
C6 N2 C11 118.7(4) . . ?
C7 N2 C11 120.3(4) . . ?
C7 N2 C6 121.0(4) . . ?
C10 N1 Cd1 124.9(4) . . ?
C1 N1 Cd1 118.3(3) . . ?
C1 N1 C10 116.8(5) . . ?
C17 O3 Cd1 89.0(3) . 4_666 ?
C17 O4 Cd1 93.7(3) . 4_666 ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 119.1(4) . . ?
C12 C11 N2 118.9(4) . . ?
C18 C11 N2 119.0(4) . . ?
C18 C11 C12 122.2(5) . . ?
C12 C13 C15 119.5(4) . . ?
C12 C13 C14 118.9(4) . . ?
C15 C13 C14 121.6(4) . . ?
N2 C6 H6 119.8 . . ?
C5 C6 N2 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C18 C16 C17 120.1(4) . . ?
C15 C16 C18 119.2(4) . . ?
C15 C16 C17 120.4(4) . . ?
C11 C18 C16 119.0(4) . . ?
C11 C18 H18 120.5 . . ?
C16 C18 H18 120.5 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C13 C15 C16 121.1(4) . . ?
C13 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C5 C4 C8 118.1(5) . . ?
C5 C4 C3 121.1(5) . . ?
C8 C4 C3 120.8(4) . . ?
N1 C10 H10 118.1 . . ?
N1 C10 C9 123.7(5) . . ?
C9 C10 H10 118.1 . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C3 119.1(5) . . ?
C3 C9 H9 120.4 . . ?
N2 C7 H7 119.8 . . ?
N2 C7 C8 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C4 C8 H8 120.0 . . ?
C7 C8 C4 120.1(5) . . ?
C7 C8 H8 120.0 . . ?
O1 C14 Cd1 64.0(3) . 1_655 ?
O1 C14 O2 124.0(5) . . ?
O1 C14 C13 118.6(5) . . ?
O2 C14 Cd1 60.8(3) . 1_655 ?
O2 C14 C13 117.4(5) . . ?
C13 C14 Cd1 169.9(3) . 1_655 ?
C9 C3 C4 122.7(5) . . ?
C9 C3 C2 117.5(5) . . ?
C2 C3 C4 119.8(5) . . ?
O3 C17 Cd1 63.9(3) . 4_666 ?
O3 C17 C16 120.0(5) . . ?
O4 C17 Cd1 59.4(3) . 4_666 ?
O4 C17 O3 122.4(5) . . ?
O4 C17 C16 117.5(5) . . ?
C16 C17 Cd1 168.3(3) . 4_666 ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.7(5) . . ?
C1 C2 H2 120.6 . . ?
N1 C1 C2 124.0(5) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
H1WA O1W H1WB 109.5 . . ?

_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 1.135
_oxdiff_exptl_absorpt_empirical_full_min 0.792
