# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1902518'
loop_
_audit_author_name
_audit_author_address
'JInjian Liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2019-03-12 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_audit_creation_date             2019-03-12
_audit_creation_method           
;
Olex2 1.2
(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         'C40 H32 Cd2 N4 O14, 2(H2 O)'
_chemical_formula_sum            'C40 H36 Cd2 N4 O16'
_chemical_formula_weight         1053.53
_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'

_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                   9.6740(6)
_cell_length_b                   10.0787(6)
_cell_length_c                   11.7148(7)
_cell_angle_alpha                96.8800(10)
_cell_angle_beta                 92.3220(10)
_cell_angle_gamma                114.9100(10)
_cell_volume                     1023.23(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.730
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.7306
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12257
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.254
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                3847
_reflns_number_total             3977
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.133(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.182
_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)+(0.0701P)²+0.5020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 Cd1, O5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) = Uanis(O9)
4. Others
 Fixed Sof: O8(0.59) H8C(0.59) H8D(0.59) O9(0.41) H9C(0.41) H9D(0.41)
5.a Riding coordinates:
 O7(H7C,H7D), O8(H8C,H8D), O9(H9C,H9D)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C19(H19), C20(H20)
;
_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 0.84742(2) 0.44820(2) 0.87155(2) 0.02558(15) Uani 1 1 d . U . . .
N1 N 0.3598(3) 0.1889(4) 0.9180(3) 0.0431(7) Uani 1 1 d . . . . .
N2 N 0.0133(4) 0.2738(4) 0.4086(3) 0.0532(8) Uani 1 1 d . . . . .
O1 O 0.6572(3) 0.3712(3) 0.9897(2) 0.0440(6) Uani 1 1 d . . . . .
O2 O 0.6748(4) 0.2168(4) 1.1051(3) 0.0705(11) Uani 1 1 d . . . . .
O3 O 1.0094(3) 0.3645(3) 0.9745(2) 0.0325(5) Uani 1 1 d . . . . .
O4 O 0.8272(3) 0.2003(3) 0.8505(2) 0.0489(7) Uani 1 1 d . . . . .
O5 O 0.6932(3) 0.5554(3) 0.7900(2) 0.0455(6) Uani 1 1 d . U . . .
O6 O 0.7145(3) 0.3692(3) 0.6868(2) 0.0534(7) Uani 1 1 d . . . . .
O7 O 1.0511(3) 0.5879(3) 0.7760(2) 0.0422(6) Uani 1 1 d . . . . .
H7C H 1.136175 0.648188 0.813203 0.051 Uiso 1 1 d R . . . .
H7D H 1.031765 0.628228 0.721643 0.051 Uiso 1 1 d R . . . .
O8 O 0.4075(10) 0.0587(9) 0.2820(8) 0.112(2) Uani 0.59 1 d . . P . .
H8C H 0.339482 -0.011766 0.235075 0.134 Uiso 0.59 1 d R . P . .
H8D H 0.412762 0.026964 0.345285 0.134 Uiso 0.59 1 d R . P . .
O9 O 0.6058(16) 0.0755(12) 0.5279(11) 0.112(2) Uani 0.41 1 d . U P . .
H9C H 0.691893 0.149822 0.530487 0.134 Uiso 0.41 1 d R . P . .
H9D H 0.556013 0.099112 0.578287 0.134 Uiso 0.41 1 d R . P . .
C1 C 0.6052(4) 0.2616(4) 1.0404(3) 0.0404(8) Uani 1 1 d . . . . .
C2 C 0.4302(4) 0.1713(5) 1.0259(3) 0.0533(11) Uani 1 1 d . . . . .
H2A H 0.405969 0.067499 1.025371 0.064 Uiso 1 1 calc R . . . .
H2B H 0.387143 0.202985 1.091172 0.064 Uiso 1 1 calc R . . . .
C3 C 0.3297(4) 0.3071(4) 0.9132(3) 0.0429(8) Uani 1 1 d . . . . .
H3 H 0.353596 0.378206 0.978391 0.051 Uiso 1 1 calc R . . . .
C4 C 0.2648(4) 0.3236(4) 0.8138(3) 0.0402(7) Uani 1 1 d . . . . .
H4 H 0.244336 0.405630 0.812030 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2285(4) 0.2194(4) 0.7148(3) 0.0346(7) Uani 1 1 d . . . . .
C6 C 0.2661(4) 0.1003(4) 0.7210(3) 0.0450(8) Uani 1 1 d . . . . .
H6 H 0.247663 0.029964 0.656133 0.054 Uiso 1 1 calc R . . . .
C7 C 0.3309(5) 0.0885(5) 0.8243(4) 0.0485(9) Uani 1 1 d . . . . .
H7 H 0.354879 0.008867 0.828582 0.058 Uiso 1 1 calc R . . . .
C8 C -0.0184(5) 0.3121(6) 0.5136(4) 0.0581(11) Uani 1 1 d . . . . .
H8 H -0.088371 0.352932 0.519722 0.070 Uiso 1 1 calc R . . . .
C9 C 0.0475(5) 0.2942(6) 0.6140(3) 0.0528(10) Uani 1 1 d . . . . .
H9 H 0.022165 0.323697 0.685332 0.063 Uiso 1 1 calc R . . . .
C10 C 0.1506(4) 0.2328(4) 0.6087(3) 0.0355(7) Uani 1 1 d . . . . .
C11 C 0.1802(4) 0.1870(4) 0.4989(3) 0.0434(8) Uani 1 1 d . . . . .
H11 H 0.245012 0.140549 0.489800 0.052 Uiso 1 1 calc R . . . .
C12 C 0.1110(5) 0.2126(5) 0.4047(3) 0.0534(10) Uani 1 1 d . . . . .
H12 H 0.134430 0.184675 0.332125 0.064 Uiso 1 1 calc R . . . .
C13 C 0.9317(3) 0.2330(3) 0.9290(2) 0.0271(6) Uani 1 1 d . . . . .
C14 C 0.9664(3) 0.1122(3) 0.9669(2) 0.0242(6) Uani 1 1 d . . . . .
C15 C 0.9256(4) -0.0187(3) 0.8921(3) 0.0302(6) Uani 1 1 d . . . . .
H15 H 0.875708 -0.031533 0.819304 0.036 Uiso 1 1 calc R . . . .
C16 C 1.0416(4) 0.1304(3) 1.0752(3) 0.0315(6) Uani 1 1 d . . . . .
H16 H 1.070044 0.218034 1.125852 0.038 Uiso 1 1 calc R . . . .
C17 C 0.6660(4) 0.4672(4) 0.6982(3) 0.0399(8) Uani 1 1 d . . . . .
C18 C 0.5772(4) 0.4823(4) 0.5955(3) 0.0375(7) Uani 1 1 d . . . . .
C19 C 0.5790(4) 0.4127(4) 0.4859(3) 0.0426(8) Uani 1 1 d . . . . .
H19 H 0.631207 0.353594 0.476574 0.051 Uiso 1 1 calc R . . . .
C20 C 0.4969(4) 0.5685(4) 0.6093(3) 0.0413(8) Uani 1 1 d . . . . .
H20 H 0.494121 0.613704 0.682646 0.050 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 O1 2.273(2) . ?
Cd1 O3 2.348(2) 2_767 ?
Cd1 O3 2.414(2) . ?
Cd1 O4 2.404(2) . ?
Cd1 O5 2.408(3) . ?
Cd1 O6 2.339(2) . ?
Cd1 O7 2.310(2) . ?
N1 C2 1.476(4) . ?
N1 C3 1.347(5) . ?
N1 C7 1.334(6) . ?
N2 C8 1.332(6) . ?
N2 C12 1.328(6) . ?
O1 C1 1.241(4) . ?
O2 C1 1.236(5) . ?
O3 C13 1.251(4) . ?
O4 C13 1.244(4) . ?
O5 C17 1.252(5) . ?
O6 C17 1.256(5) . ?
O7 H7C 0.8500 . ?
O7 H7D 0.8500 . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8500 . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?
C1 C2 1.537(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C4 1.361(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
C5 C6 1.402(5) . ?
C5 C10 1.477(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.381(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(5) . ?
C10 C11 1.395(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.501(4) . ?
C14 C15 1.387(4) . ?
C14 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(4) 2_757 ?
C16 H16 0.9300 . ?
C17 C18 1.510(4) . ?
C18 C19 1.391(5) . ?
C18 C20 1.389(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(4) 2_666 ?
C20 H20 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
O1 Cd1 O3 86.66(10) . 2_767 ?
O1 Cd1 O3 94.70(9) . . ?
O1 Cd1 O4 86.44(10) . . ?
O1 Cd1 O5 82.85(10) . . ?
O1 Cd1 O6 103.13(11) . . ?
O1 Cd1 O7 164.67(11) . . ?
O3 Cd1 O3 72.26(9) 2_767 . ?
O3 Cd1 O4 124.47(8) 2_767 . ?
O3 Cd1 O5 100.68(9) 2_767 . ?
O4 Cd1 O3 53.58(8) . . ?
O4 Cd1 O5 132.78(9) . . ?
O5 Cd1 O3 172.70(8) . . ?
O6 Cd1 O3 132.15(9) . . ?
O6 Cd1 O3 151.43(9) . 2_767 ?
O6 Cd1 O4 83.33(9) . . ?
O6 Cd1 O5 55.14(10) . . ?
O7 Cd1 O3 90.21(9) . . ?
O7 Cd1 O3 81.00(9) . 2_767 ?
O7 Cd1 O4 108.05(11) . . ?
O7 Cd1 O5 90.49(10) . . ?
O7 Cd1 O6 84.01(10) . . ?
C3 N1 C2 120.5(4) . . ?
C7 N1 C2 119.0(4) . . ?
C7 N1 C3 120.5(3) . . ?
C12 N2 C8 115.9(3) . . ?
C1 O1 Cd1 132.2(2) . . ?
Cd1 O3 Cd1 107.74(9) 2_767 . ?
C13 O3 Cd1 154.1(2) . 2_767 ?
C13 O3 Cd1 92.14(18) . . ?
C13 O4 Cd1 92.82(18) . . ?
C17 O5 Cd1 89.7(2) . . ?
C17 O6 Cd1 92.7(2) . . ?
Cd1 O7 H7C 120.9 . . ?
Cd1 O7 H7D 117.1 . . ?
H7C O7 H7D 108.4 . . ?
H8C O8 H8D 108.1 . . ?
H9C O9 H9D 106.9 . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 O1 128.7(3) . . ?
O2 C1 C2 114.6(3) . . ?
N1 C2 C1 111.9(3) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 H3 119.7 . . ?
N1 C3 C4 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C10 121.1(3) . . ?
C6 C5 C10 121.7(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
N1 C7 C6 121.3(4) . . ?
N1 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N2 C8 H8 118.3 . . ?
N2 C8 C9 123.3(4) . . ?
C9 C8 H8 118.3 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 121.2(3) . . ?
C9 C10 C11 117.0(3) . . ?
C11 C10 C5 121.8(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 H11 120.9 . . ?
N2 C12 C11 125.4(4) . . ?
N2 C12 H12 117.3 . . ?
C11 C12 H12 117.3 . . ?
O3 C13 C14 120.0(3) . . ?
O4 C13 O3 121.0(3) . . ?
O4 C13 C14 119.0(3) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 C16 119.2(3) . . ?
C16 C14 C13 121.1(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) 2_757 . ?
C16 C15 H15 119.7 2_757 . ?
C14 C16 H16 119.9 . . ?
C15 C16 C14 120.3(3) 2_757 . ?
C15 C16 H16 119.9 2_757 . ?
O5 C17 O6 122.4(3) . . ?
O5 C17 C18 119.2(3) . . ?
O6 C17 C18 118.4(3) . . ?
C19 C18 C17 119.9(3) . . ?
C20 C18 C17 120.3(3) . . ?
C20 C18 C19 119.8(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) 2_666 . ?
C20 C19 H19 120.0 2_666 . ?
C18 C20 H20 119.9 . . ?
C19 C20 C18 120.1(4) 2_666 . ?
C19 C20 H20 119.9 2_666 . ?

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
Cd1 O1 C1 O2 52.5(6) . . . . ?
Cd1 O1 C1 C2 -130.1(3) . . . . ?
Cd1 O3 C13 O4 7.2(3) . . . . ?
Cd1 O3 C13 O4 147.9(4) 2_767 . . . ?
Cd1 O3 C13 C14 -174.4(2) . . . . ?
Cd1 O3 C13 C14 -33.7(7) 2_767 . . . ?
Cd1 O4 C13 O3 -7.2(3) . . . . ?
Cd1 O4 C13 C14 174.4(2) . . . . ?
Cd1 O5 C17 O6 2.8(4) . . . . ?
Cd1 O5 C17 C18 -174.6(3) . . . . ?
Cd1 O6 C17 O5 -2.9(4) . . . . ?
Cd1 O6 C17 C18 174.5(3) . . . . ?
N1 C3 C4 C5 -0.3(5) . . . . ?
N2 C8 C9 C10 -0.6(8) . . . . ?
O1 C1 C2 N1 24.8(6) . . . . ?
O2 C1 C2 N1 -157.5(4) . . . . ?
O3 C13 C14 C15 -155.4(3) . . . . ?
O3 C13 C14 C16 23.3(4) . . . . ?
O4 C13 C14 C15 23.0(4) . . . . ?
O4 C13 C14 C16 -158.2(3) . . . . ?
O5 C17 C18 C19 163.6(3) . . . . ?
O5 C17 C18 C20 -14.7(5) . . . . ?
O6 C17 C18 C19 -14.0(5) . . . . ?
O6 C17 C18 C20 167.8(3) . . . . ?
C2 N1 C3 C4 -180.0(3) . . . . ?
C2 N1 C7 C6 -179.5(3) . . . . ?
C3 N1 C2 C1 -82.2(5) . . . . ?
C3 N1 C7 C6 -1.7(6) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C3 C4 C5 C10 176.7(3) . . . . ?
C4 C5 C6 C7 2.5(5) . . . . ?
C4 C5 C10 C9 -32.3(5) . . . . ?
C4 C5 C10 C11 146.2(4) . . . . ?
C5 C6 C7 N1 -0.7(6) . . . . ?
C5 C10 C11 C12 -175.6(3) . . . . ?
C6 C5 C10 C9 146.3(4) . . . . ?
C6 C5 C10 C11 -35.1(5) . . . . ?
C7 N1 C2 C1 95.7(4) . . . . ?
C7 N1 C3 C4 2.2(5) . . . . ?
C8 N2 C12 C11 -0.2(6) . . . . ?
C8 C9 C10 C5 176.9(4) . . . . ?
C8 C9 C10 C11 -1.8(6) . . . . ?
C9 C10 C11 C12 3.0(5) . . . . ?
C10 C5 C6 C7 -176.3(3) . . . . ?
C10 C11 C12 N2 -2.2(6) . . . . ?
C12 N2 C8 C9 1.6(7) . . . . ?
C13 C14 C15 C16 179.2(3) . . . 2_757 ?
C13 C14 C16 C15 -179.1(3) . . . 2_757 ?
C15 C14 C16 C15 -0.4(5) . . . 2_757 ?
C16 C14 C15 C16 0.4(5) . . . 2_757 ?
C17 C18 C19 C20 -177.2(3) . . . 2_666 ?
C17 C18 C20 C19 177.2(3) . . . 2_666 ?
C19 C18 C20 C19 -1.1(6) . . . 2_666 ?
C20 C18 C19 C20 1.1(6) . . . 2_666 ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 1956570'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_audit_creation_date             2019-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H18 Cd N3 O7, 2(H2 O)'
_chemical_formula_sum            'C23 H22 Cd N3 O9'
_chemical_formula_weight         596.84
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.5787(10)
_cell_length_b                   16.3960(16)
_cell_length_c                   14.3239(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.304(2)
_cell_angle_gamma                90.00
_cell_volume                     2330.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.76
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.7368.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32234
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.43
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5328
_reflns_number_total             5725
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.090
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0990P)²+5.1605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1644
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C18(H18), C14(H14), C10(H10), C3(H3), C6(H6), C4(H4),
 C15(H15), C21(H21), C12(H12), C9(H9), C11(H11)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.30229(3) 0.143863(15) 0.784007(19) 0.03249(13) Uani 1 d . . .
O7 O 0.1103(5) 0.1691(3) 0.6409(3) 0.0881(17) Uani 1 d . . .
O3 O 0.3673(3) 0.0166(2) 0.7207(2) 0.0467(7) Uani 1 d . . .
O1 O 0.4765(3) 0.11051(19) 0.9326(2) 0.0419(6) Uani 1 d . . .
N1 N 0.3866(3) 0.1361(2) 1.0895(3) 0.0355(7) Uani 1 d . . .
C20 C 0.3187(4) 0.3048(2) 0.8512(3) 0.0377(8) Uani 1 d . . .
C5 C 0.1701(5) 0.1387(2) 1.1022(4) 0.0423(9) Uani 1 d . . .
H5 H 0.0956 0.1684 1.1030 0.051 Uiso 1 calc . . R
C7 C 0.1706(4) 0.0545(2) 1.1111(3) 0.0318(7) Uani 1 d . . .
C17 C 0.4433(4) 0.4325(2) 0.8429(3) 0.0315(7) Uani 1 d . . .
H17 H 0.4975 0.4016 0.8174 0.038 Uiso 1 calc . . R
O6 O 0.2388(4) 0.2682(2) 0.8817(3) 0.0624(10) Uani 1 d . . .
C16 C 0.4624(4) 0.5165(2) 0.8533(3) 0.0340(7) Uani 1 d . . .
O4 O 0.4323(5) 0.1345(2) 0.6810(3) 0.0599(10) Uani 1 d . . .
C18 C 0.2648(5) 0.4412(3) 0.9093(4) 0.0478(10) Uani 1 d . . .
H18 H 0.1981 0.4162 0.9279 0.057 Uiso 1 calc . . R
C19 C 0.3441(4) 0.3945(2) 0.8701(3) 0.0327(7) Uani 1 d . . .
C8 C 0.0585(4) 0.0107(2) 1.1300(3) 0.0322(7) Uani 1 d . . .
N2 N 0.1497(3) 0.0721(2) 0.8323(2) 0.0359(6) Uani 1 d . . .
C14 C 0.3816(5) 0.5625(3) 0.8924(4) 0.0455(9) Uani 1 d . . .
H14 H 0.3932 0.6187 0.8993 0.055 Uiso 1 calc . . R
C1 C 0.5487(4) 0.1569(3) 0.9979(3) 0.0428(9) Uani 1 d . . .
C2 C 0.5062(4) 0.1799(3) 1.0868(3) 0.0459(10) Uani 1 d . . .
H2A H 0.5806 0.1688 1.1479 0.055 Uiso 1 calc . . R
H2B H 0.4882 0.2380 1.0845 0.055 Uiso 1 calc . . R
O5 O 0.3811(4) 0.27021(18) 0.8021(3) 0.0494(7) Uani 1 d . . .
C13 C 0.4377(4) 0.0579(3) 0.6835(3) 0.0390(8) Uani 1 d . . .
C10 C 0.0603(5) -0.0727(3) 1.1406(5) 0.0540(12) Uani 1 d . . .
H10 H 0.1316 -0.1030 1.1350 0.065 Uiso 1 calc . . R
C3 C 0.2791(4) 0.1783(3) 1.0922(3) 0.0420(8) Uani 1 d . . .
H3 H 0.2784 0.2348 1.0872 0.050 Uiso 1 calc . . R
C6 C 0.2812(4) 0.0128(2) 1.1043(3) 0.0393(8) Uani 1 d . . .
H6 H 0.2828 -0.0439 1.1065 0.047 Uiso 1 calc . . R
C4 C 0.3884(4) 0.0546(3) 1.0944(3) 0.0401(8) Uani 1 d . . .
H4 H 0.4626 0.0260 1.0910 0.048 Uiso 1 calc . . R
O2 O 0.6572(4) 0.1897(3) 1.0003(3) 0.0753(13) Uani 1 d . . .
C15 C 0.2845(5) 0.5243(3) 0.9207(4) 0.0551(12) Uani 1 d . . .
H15 H 0.2316 0.5549 0.9478 0.066 Uiso 1 calc . . R
C21 C 0.0780(8) 0.1033(6) 0.5849(6) 0.091(2) Uani 1 d . . .
H21 H 0.1202 0.0543 0.6104 0.109 Uiso 1 calc . . R
N3 N -0.0126(8) 0.1041(7) 0.4933(6) 0.119(3) Uani 1 d . . .
C22 C 0.0127(13) 0.1865(6) 0.4502(5) 0.124(4) Uani 1 d . . .
H22A H -0.0711 0.2152 0.4219 0.186 Uiso 1 calc . . GR
H22B H 0.0510 0.1767 0.3995 0.186 Uiso 1 calc . . GR
H22C H 0.0739 0.2187 0.5024 0.186 Uiso 1 calc . . GR
C23 C -0.070(3) 0.0264(10) 0.4362(11) 0.295(15) Uani 1 d . . .
C12 C 0.0440(5) 0.1115(3) 0.8403(5) 0.0552(12) Uani 1 d . . .
H12 H 0.0401 0.1678 0.8326 0.066 Uiso 1 calc . . R
C9 C -0.0513(5) 0.0515(3) 1.1377(5) 0.0560(13) Uani 1 d . . .
H9 H -0.0577 0.1078 1.1305 0.067 Uiso 1 calc . . R
C11 C 0.1522(5) -0.0077(3) 0.8438(4) 0.0532(12) Uani 1 d . . .
H11 H 0.2258 -0.0362 0.8391 0.064 Uiso 1 calc . . R
O9 O 0.8529(6) 0.2523(5) 1.1732(5) 0.110(2) Uani 1 d . . .
H9A H 0.7853 0.2436 1.1909 0.165 Uiso 1 d . . G
H9B H 0.8277 0.2526 1.1100 0.165 Uiso 1 d . . G
O8 O 0.6809(4) 0.2083(3) 0.8130(4) 0.0736(11) Uani 1 d . . .
H8A H 0.6702 0.2092 0.8691 0.110 Uiso 1 d . . G
H8B H 0.6052 0.2011 0.7671 0.110 Uiso 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 O7 2.369(4) . ?
Cd1 O3 2.466(3) . ?
Cd1 O1 2.346(3) . ?
Cd1 O4 2.345(4) . ?
Cd1 N2 2.289(3) . ?
Cd1 O5 2.214(3) . ?
Cd1 C13 2.745(4) . ?
O7 C21 1.317(11) . ?
O3 C13 1.255(5) . ?
O1 C1 1.241(5) . ?
N1 C2 1.466(5) . ?
N1 C3 1.343(5) . ?
N1 C4 1.338(5) . ?
C20 O6 1.234(5) . ?
C20 C19 1.502(5) . ?
C20 O5 1.255(5) . ?
C5 C7 1.385(5) . ?
C5 C3 1.373(6) . ?
C7 C8 1.489(5) . ?
C7 C6 1.388(5) . ?
C17 C16 1.392(5) . ?
C17 C19 1.388(5) . ?
C16 C14 1.395(6) . ?
C16 C13 1.499(5) 2_656 ?
O4 C13 1.257(5) . ?
C18 C19 1.390(6) . ?
C18 C15 1.380(6) . ?
C8 C10 1.376(6) . ?
C8 C9 1.377(6) . ?
N2 C12 1.330(5) . ?
N2 C11 1.318(6) . ?
C14 C15 1.379(6) . ?
C1 C2 1.538(6) . ?
C1 O2 1.257(6) . ?
C13 C16 1.499(5) 2_646 ?
C10 C12 1.379(6) 3_557 ?
C6 C4 1.374(6) . ?
C21 N3 1.329(11) . ?
N3 C22 1.547(14) . ?
N3 C23 1.523(17) . ?
C12 C10 1.379(6) 3_557 ?
C9 C11 1.387(6) 3_557 ?
C11 C9 1.387(6) 3_557 ?

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
O7 Cd1 O3 95.43(17) . . ?
O7 Cd1 C13 94.74(19) . . ?
O3 Cd1 C13 27.19(12) . . ?
O1 Cd1 O7 173.62(15) . . ?
O1 Cd1 O3 84.54(11) . . ?
O1 Cd1 C13 88.15(11) . . ?
O4 Cd1 O7 88.9(2) . . ?
O4 Cd1 O3 54.17(11) . . ?
O4 Cd1 O1 96.20(14) . . ?
O4 Cd1 C13 27.16(12) . . ?
N2 Cd1 O7 82.47(16) . . ?
N2 Cd1 O3 89.53(11) . . ?
N2 Cd1 O1 91.15(11) . . ?
N2 Cd1 O4 141.76(12) . . ?
N2 Cd1 C13 116.45(13) . . ?
O5 Cd1 O7 96.45(15) . . ?
O5 Cd1 O3 133.88(11) . . ?
O5 Cd1 O1 88.09(12) . . ?
O5 Cd1 O4 81.69(12) . . ?
O5 Cd1 N2 136.17(12) . . ?
O5 Cd1 C13 107.33(13) . . ?
C21 O7 Cd1 110.3(5) . . ?
C13 O3 Cd1 88.9(2) . . ?
C1 O1 Cd1 128.7(3) . . ?
C3 N1 C2 119.7(4) . . ?
C4 N1 C2 119.6(4) . . ?
C4 N1 C3 120.6(4) . . ?
O6 C20 C19 120.9(4) . . ?
O6 C20 O5 122.4(4) . . ?
O5 C20 C19 116.6(3) . . ?
C3 C5 C7 120.3(4) . . ?
C5 C7 C8 121.3(4) . . ?
C5 C7 C6 117.4(4) . . ?
C6 C7 C8 121.2(3) . . ?
C19 C17 C16 120.6(3) . . ?
C17 C16 C14 119.4(4) . . ?
C17 C16 C13 120.3(3) . 2_656 ?
C14 C16 C13 120.1(4) . 2_656 ?
C13 O4 Cd1 94.5(3) . . ?
C15 C18 C19 120.3(4) . . ?
C17 C19 C20 119.6(3) . . ?
C17 C19 C18 119.2(3) . . ?
C18 C19 C20 121.1(3) . . ?
C10 C8 C7 121.3(3) . . ?
C10 C8 C9 116.9(4) . . ?
C9 C8 C7 121.8(4) . . ?
C12 N2 Cd1 118.6(3) . . ?
C11 N2 Cd1 124.2(3) . . ?
C11 N2 C12 116.9(4) . . ?
C15 C14 C16 119.7(4) . . ?
O1 C1 C2 119.6(4) . . ?
O1 C1 O2 126.9(5) . . ?
O2 C1 C2 113.6(4) . . ?
N1 C2 C1 113.8(3) . . ?
C20 O5 Cd1 103.8(3) . . ?
O3 C13 Cd1 63.9(2) . . ?
O3 C13 C16 120.0(4) . 2_646 ?
O3 C13 O4 121.7(4) . . ?
C16 C13 Cd1 167.8(3) 2_646 . ?
O4 C13 Cd1 58.4(2) . . ?
O4 C13 C16 118.3(4) . 2_646 ?
C8 C10 C12 119.9(4) . 3_557 ?
N1 C3 C5 120.6(4) . . ?
C4 C6 C7 120.5(4) . . ?
N1 C4 C6 120.4(4) . . ?
C14 C15 C18 120.7(4) . . ?
O7 C21 N3 122.6(9) . . ?
C21 N3 C22 103.7(8) . . ?
C21 N3 C23 122.6(13) . . ?
C23 N3 C22 127.5(9) . . ?
N2 C12 C10 123.2(4) . 3_557 ?
C8 C9 C11 119.4(4) . 3_557 ?
N2 C11 C9 123.7(4) . 3_557 ?

_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1956829'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_audit_creation_date             2019-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H18 Cd N3 O7, 2(H2 O)'
_chemical_formula_sum            'C23 H22 Cd N3 O9'
_chemical_formula_weight         596.84
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.624(9)
_cell_length_b                   16.457(13)
_cell_length_c                   14.415(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.510(19)
_cell_angle_gamma                90.00
_cell_volume                     2361(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6774
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.39
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38818
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.39
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5357
_reflns_number_total             5836
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         3.403
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1082P)²+5.1639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1755
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C15(H15), C14(H14), C6(H6), C3(H3), C9(H9), C5(H5),
 C10(H10), C4(H4), C12(H12), C11(H11), C21(H21)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.69810(3) 0.144258(16) 0.21605(2) 0.03419(14) Uani 1 d . . .
O3 O 0.6331(3) 0.0171(2) 0.2792(3) 0.0494(7) Uani 1 d . . .
O4 O 0.5674(5) 0.1351(2) 0.3187(4) 0.0620(10) Uani 1 d . . .
C18 C 0.4432(4) -0.0669(2) 0.3428(3) 0.0336(7) Uani 1 d . . .
H18 H 0.4969 -0.0976 0.3171 0.040 Uiso 1 calc . . R
C19 C 0.4626(4) 0.0171(2) 0.3532(3) 0.0362(7) Uani 1 d . . .
C16 C 0.2651(5) -0.0584(3) 0.4094(4) 0.0510(11) Uani 1 d . . .
H16 H 0.1990 -0.0834 0.4281 0.061 Uiso 1 calc . . R
C20 C 0.5624(4) 0.0586(3) 0.3168(3) 0.0408(8) Uani 1 d . . .
C17 C 0.3448(4) -0.1053(2) 0.3701(3) 0.0355(7) Uani 1 d . . .
C15 C 0.3815(5) 0.0627(3) 0.3929(4) 0.0483(10) Uani 1 d . . .
H15 H 0.3934 0.1186 0.4005 0.058 Uiso 1 calc . . R
C14 C 0.2842(6) 0.0246(3) 0.4205(5) 0.0577(13) Uani 1 d . . .
H14 H 0.2310 0.0551 0.4468 0.069 Uiso 1 calc . . R
N1 N 0.3878(4) -0.1354(2) 0.0895(3) 0.0372(7) Uani 1 d . . .
C6 C 0.1710(5) -0.1382(2) 0.1022(4) 0.0441(10) Uani 1 d . . .
H6 H 0.0969 -0.1679 0.1029 0.053 Uiso 1 calc . . R
C7 C 0.1717(4) -0.0540(2) 0.1114(3) 0.0336(7) Uani 1 d . . .
C8 C 0.0593(4) -0.0101(2) 0.1299(3) 0.0351(7) Uani 1 d . . .
C3 C 0.3893(4) -0.0540(3) 0.0941(3) 0.0415(8) Uani 1 d . . .
H3 H 0.4630 -0.0255 0.0904 0.050 Uiso 1 calc . . R
C9 C 0.0608(5) 0.0736(3) 0.1408(5) 0.0572(13) Uani 1 d . . .
H9 H 0.1316 0.1039 0.1350 0.069 Uiso 1 calc . . R
C5 C 0.2825(4) -0.0122(3) 0.1043(3) 0.0413(8) Uani 1 d . . .
H5 H 0.2841 0.0443 0.1064 0.050 Uiso 1 calc . . R
C10 C -0.0503(5) -0.0510(3) 0.1379(5) 0.0587(14) Uani 1 d . . .
H10 H -0.0563 -0.1072 0.1310 0.070 Uiso 1 calc . . R
O2 O 0.6566(4) -0.1899(3) -0.0003(3) 0.0773(14) Uani 1 d . . .
C1 C 0.5491(4) -0.1571(3) -0.0022(3) 0.0428(9) Uani 1 d . . .
C4 C 0.2801(4) -0.1778(3) 0.0920(3) 0.0438(9) Uani 1 d . . .
H4 H 0.2794 -0.2341 0.0868 0.053 Uiso 1 calc . . R
C2 C 0.5071(4) -0.1794(3) 0.0864(4) 0.0474(10) Uani 1 d . . .
H2A H 0.4891 -0.2372 0.0844 0.057 Uiso 1 calc . . R
H2B H 0.5817 -0.1682 0.1471 0.057 Uiso 1 calc . . R
C12 C -0.1513(5) -0.0074(3) 0.1564(5) 0.0559(12) Uani 1 d . . .
H12 H -0.2246 -0.0359 0.1607 0.067 Uiso 1 calc . . R
C11 C -0.0428(5) 0.1119(3) 0.1600(5) 0.0587(13) Uani 1 d . . .
H11 H -0.0390 0.1680 0.1679 0.070 Uiso 1 calc . . R
O1 O 0.4760(3) -0.11076(19) -0.0676(2) 0.0424(6) Uani 1 d . . .
O6 O 0.6188(4) 0.27039(19) 0.1983(3) 0.0524(8) Uani 1 d . . .
N2 N -0.1489(3) 0.0724(2) 0.1681(3) 0.0385(7) Uani 1 d . . .
O7 O 0.8898(6) 0.1697(3) 0.3594(4) 0.0933(19) Uani 1 d . . .
C22 C 0.9847(14) 0.1867(6) 0.5495(6) 0.125(4) Uani 1 d . . .
H22A H 0.9207 0.2175 0.4977 0.187 Uiso 1 calc . . GR
H22B H 1.0672 0.2166 0.5755 0.187 Uiso 1 calc . . GR
H22C H 0.9496 0.1767 0.6014 0.187 Uiso 1 calc . . GR
N3 N 1.0115(8) 0.1046(7) 0.5071(7) 0.124(3) Uani 1 d . . .
C21 C 0.9221(9) 0.1028(6) 0.4148(7) 0.095(2) Uani 1 d . . .
H21 H 0.8815 0.0538 0.3887 0.114 Uiso 1 calc . . R
O9 O 0.6804(4) -0.2090(3) -0.1873(4) 0.0743(12) Uani 1 d . . .
H9A H 0.6706 -0.2114 -0.1313 0.111 Uiso 1 d . . G
H9B H 0.6038 -0.2109 -0.2330 0.111 Uiso 1 d . . G
O8 O 0.8514(6) -0.2517(5) 0.1733(5) 0.117(2) Uani 1 d . . .
H8A H 0.7855 -0.2526 0.1187 0.175 Uiso 1 d . . G
H8B H 0.9205 -0.2332 0.1636 0.175 Uiso 1 d . . G
O5 O 0.7604(4) 0.2687(2) 0.1188(3) 0.0650(10) Uani 1 d . . .
C13 C 0.6823(4) 0.3047(2) 0.1487(3) 0.0387(8) Uani 1 d . . .
C23 C 1.074(3) 0.0277(11) 0.5657(12) 0.291(15) Uani 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 O3 2.475(4) . ?
Cd1 O4 2.363(4) . ?
Cd1 O1 2.352(3) 3_655 ?
Cd1 O6 2.221(4) . ?
Cd1 N2 2.304(4) 1_655 ?
Cd1 O7 2.376(5) . ?
O3 C20 1.268(6) . ?
O4 C20 1.261(6) . ?
C18 C19 1.398(5) . ?
C18 C17 1.391(5) . ?
C19 C20 1.502(5) . ?
C19 C15 1.407(6) . ?
C16 C17 1.403(6) . ?
C16 C14 1.383(7) . ?
C17 C13 1.516(5) 2_645 ?
C15 C14 1.381(7) . ?
N1 C3 1.342(6) . ?
N1 C4 1.350(6) . ?
N1 C2 1.473(5) . ?
C6 C7 1.392(6) . ?
C6 C4 1.382(6) . ?
C7 C8 1.497(5) . ?
C7 C5 1.397(5) . ?
C8 C9 1.386(6) . ?
C8 C10 1.384(6) . ?
C3 C5 1.378(6) . ?
C9 C11 1.378(7) . ?
C10 C12 1.392(7) . ?
O2 C1 1.256(6) . ?
C1 C2 1.538(7) . ?
C1 O1 1.249(6) . ?
C12 N2 1.323(6) . ?
C11 N2 1.341(6) . ?
O1 Cd1 2.352(3) 3_655 ?
O6 C13 1.274(5) . ?
N2 Cd1 2.304(4) 1_455 ?
O7 C21 1.332(11) . ?
C22 N3 1.549(15) . ?
N3 C21 1.337(12) . ?
N3 C23 1.537(17) . ?
O5 C13 1.214(6) . ?
C13 C17 1.516(5) 2_655 ?

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 O3 54.18(12) . . ?
O4 Cd1 O7 88.8(2) . . ?
O1 Cd1 O3 84.53(12) 3_655 . ?
O1 Cd1 O4 96.18(16) 3_655 . ?
O1 Cd1 O7 173.74(16) 3_655 . ?
O6 Cd1 O3 133.55(13) . . ?
O6 Cd1 O4 81.32(13) . . ?
O6 Cd1 O1 88.18(13) . 3_655 ?
O6 Cd1 N2 136.42(13) . 1_655 ?
O6 Cd1 O7 96.34(16) . . ?
N2 Cd1 O3 89.62(13) 1_655 . ?
N2 Cd1 O4 141.88(13) 1_655 . ?
N2 Cd1 O1 91.10(13) 1_655 3_655 ?
N2 Cd1 O7 82.64(18) 1_655 . ?
O7 Cd1 O3 95.39(18) . . ?
C20 O3 Cd1 89.1(3) . . ?
C20 O4 Cd1 94.5(3) . . ?
C17 C18 C19 121.0(4) . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 C15 118.9(4) . . ?
C15 C19 C20 120.5(4) . . ?
C14 C16 C17 120.3(4) . . ?
O3 C20 C19 120.0(4) . . ?
O4 C20 O3 121.4(4) . . ?
O4 C20 C19 118.4(4) . . ?
C18 C17 C16 119.0(4) . . ?
C18 C17 C13 120.5(4) . 2_645 ?
C16 C17 C13 120.4(4) . 2_645 ?
C14 C15 C19 120.1(4) . . ?
C15 C14 C16 120.7(4) . . ?
C3 N1 C4 120.6(4) . . ?
C3 N1 C2 119.7(4) . . ?
C4 N1 C2 119.5(4) . . ?
C4 C6 C7 120.2(4) . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 C5 117.3(4) . . ?
C5 C7 C8 121.4(4) . . ?
C9 C8 C7 121.4(4) . . ?
C10 C8 C7 121.8(4) . . ?
C10 C8 C9 116.8(4) . . ?
N1 C3 C5 120.5(4) . . ?
C11 C9 C8 119.9(4) . . ?
C3 C5 C7 120.5(4) . . ?
C8 C10 C12 119.5(4) . . ?
O2 C1 C2 114.0(4) . . ?
O1 C1 O2 126.8(5) . . ?
O1 C1 C2 119.2(4) . . ?
N1 C4 C6 120.6(4) . . ?
N1 C2 C1 114.3(3) . . ?
N2 C12 C10 123.6(4) . . ?
N2 C11 C9 123.4(4) . . ?
C1 O1 Cd1 128.8(3) . 3_655 ?
C13 O6 Cd1 103.0(3) . . ?
C12 N2 Cd1 124.3(3) . 1_455 ?
C12 N2 C11 116.7(4) . . ?
C11 N2 Cd1 118.6(3) . 1_455 ?
C21 O7 Cd1 109.7(5) . . ?
C21 N3 C22 104.3(8) . . ?
C21 N3 C23 123.3(13) . . ?
C23 N3 C22 127.3(10) . . ?
O7 C21 N3 121.5(9) . . ?
O6 C13 C17 115.4(4) . 2_655 ?
O5 C13 C17 121.6(4) . 2_655 ?
O5 C13 O6 123.1(4) . . ?

_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1922958'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21.50 H24.50 Cd N2.50 O10'
_chemical_formula_weight         590.33

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'

_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                   10.624(9)
_cell_length_b                   16.457(13)
_cell_length_c                   14.415(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.510(19)
_cell_angle_gamma                90
_cell_volume                     2361(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6774
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.986
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_T_max  0.7564
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32812
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.213
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4544
_reflns_number_gt                4317
_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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.7377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0272(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4544
_refine_ls_number_parameters     344
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.145
_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 0.69812(2) 0.35574(2) 0.71605(2) 0.03535(9) Uani 1 1 d . U . . .
N1 N 0.61290(18) 0.36426(11) 0.41056(14) 0.0381(4) Uani 1 1 d . . . . .
N2 N 1.14891(18) 0.57235(12) 0.33214(14) 0.0398(4) Uani 1 1 d . . . . .
N3 N 1.0123(4) 0.3993(3) 1.0059(3) 0.0498(10) Uani 0.5 1 d D . P A -1
O1 O 0.52402(16) 0.38916(10) 0.56747(12) 0.0436(4) Uani 1 1 d . . . . .
O2 O 0.3434(2) 0.31056(17) 0.49985(16) 0.0785(7) Uani 1 1 d . . . . .
O3 O 0.63285(17) 0.48266(11) 0.77967(13) 0.0501(4) Uani 1 1 d . U . . .
O4 O 0.5681(2) 0.36465(11) 0.81937(16) 0.0606(5) Uani 1 1 d . U . . .
O5 O 0.38171(19) 0.72940(10) 0.80217(14) 0.0532(4) Uani 1 1 d . . . . .
O6 O 0.2392(2) 0.73118(12) 0.88117(17) 0.0661(5) Uani 1 1 d . . . . .
O7 O 0.8904(3) 0.33151(15) 0.85894(18) 0.0889(8) Uani 1 1 d D U . . .
H7C H 0.926340 0.356740 0.913294 0.107 Uiso 0.5 1 d R U P B -2
H7D H 0.952330 0.307760 0.844694 0.107 Uiso 0.5 1 d R U P B -2
O8 O 0.3193(2) 0.20972(14) 0.18739(18) 0.0755(6) Uani 1 1 d . . . . .
H8C H 0.322464 0.204952 0.129538 0.091 Uiso 1 1 d R U . . .
H8D H 0.390174 0.188803 0.228318 0.091 Uiso 1 1 d R U . . .
O9 O 0.1461(3) 0.2504(2) 0.8270(3) 0.1193(11) Uani 1 1 d . . . . .
H9C H 0.202200 0.231852 0.880592 0.143 Uiso 1 1 d R U . . .
H9D H 0.188250 0.261852 0.788272 0.143 Uiso 1 1 d R U . . .
O10 O 1.2189(5) 0.3661(3) 1.1766(5) 0.1014(19) Uani 0.5 1 d . . P C -2
H10C H 1.264414 0.408742 1.199221 0.122 Uiso 0.5 1 d R U P C -2
H10D H 1.174129 0.352470 1.212821 0.122 Uiso 0.5 1 d R U P C -2
O11 O 0.9674(5) 0.3115(3) 1.0450(3) 0.0749(13) Uani 0.5 1 d . . P D -2
H11C H 1.039789 0.327490 1.089042 0.090 Uiso 0.5 1 d R U P D -2
H11D H 0.911048 0.300010 1.072762 0.090 Uiso 0.5 1 d R U P D -2
C1 C 0.4514(2) 0.34216(15) 0.50254(18) 0.0434(5) Uani 1 1 d . . . . .
C2 C 0.4923(2) 0.32077(16) 0.41363(19) 0.0479(6) Uani 1 1 d . . . . .
H2A H 0.508959 0.262780 0.414525 0.058 Uiso 1 1 calc R U . . .
H2B H 0.417537 0.332845 0.353373 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7199(2) 0.32229(14) 0.40787(18) 0.0445(5) Uani 1 1 d . . . . .
H3 H 0.720815 0.265954 0.413179 0.053 Uiso 1 1 calc R U . . .
C4 C 0.8283(2) 0.36194(14) 0.3973(2) 0.0446(5) Uani 1 1 d . . . . .
H4 H 0.902011 0.332118 0.396045 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8285(2) 0.44596(13) 0.38849(15) 0.0352(4) Uani 1 1 d . . . . .
C6 C 0.7176(2) 0.48803(14) 0.39576(17) 0.0421(5) Uani 1 1 d . . . . .
H6 H 0.715833 0.544514 0.393663 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6118(2) 0.44611(14) 0.40595(17) 0.0429(5) Uani 1 1 d . . . . .
H7 H 0.538113 0.474530 0.409738 0.052 Uiso 1 1 calc R U . . .
C8 C 1.1511(3) 0.49248(16) 0.3435(2) 0.0568(7) Uani 1 1 d . . . . .
H8 H 1.224186 0.463875 0.338981 0.068 Uiso 1 1 calc R U . . .
C9AA C 1.0508(3) 0.44931(16) 0.3619(2) 0.0597(7) Uani 1 1 d . . . . .
H9AA H 1.057117 0.393119 0.368766 0.072 Uiso 1 1 calc R U . . .
C10 C 0.9405(2) 0.48982(13) 0.36992(15) 0.0353(4) Uani 1 1 d . . . . .
C11 C 0.9387(3) 0.57325(15) 0.3583(2) 0.0566(7) Uani 1 1 d . . . . .
H11 H 0.866980 0.603476 0.362557 0.068 Uiso 1 1 calc R U . . .
C12 C 1.0432(3) 0.61164(15) 0.3402(3) 0.0596(7) Uani 1 1 d . . . . .
H12 H 1.039858 0.667872 0.333352 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5626(2) 0.44137(14) 0.81671(17) 0.0422(5) Uani 1 1 d . . . . .
C14 C 0.3180(2) 0.69549(13) 0.85128(15) 0.0383(5) Uani 1 1 d . . . . .
C15 C 0.4626(2) 0.48295(13) 0.85351(15) 0.0377(5) Uani 1 1 d . . . . .
C16 C 0.4437(2) 0.56682(13) 0.84310(15) 0.0350(4) Uani 1 1 d . . . . .
H16 H 0.497842 0.597515 0.817879 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3447(2) 0.60509(13) 0.87006(16) 0.0376(5) Uani 1 1 d . . . . .
C18 C 0.2654(3) 0.55843(16) 0.9092(2) 0.0530(6) Uani 1 1 d . . . . .
H18 H 0.199544 0.583375 0.927997 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2844(3) 0.47527(17) 0.9202(2) 0.0607(7) Uani 1 1 d . . . . .
H19 H 0.231486 0.444655 0.946606 0.073 Uiso 1 1 calc R U . . .
C20 C 0.3817(3) 0.43753(15) 0.89208(19) 0.0495(6) Uani 1 1 d . . . . .
H20 H 0.393207 0.381558 0.898950 0.059 Uiso 1 1 calc R U . . .
C21 C 0.9204(4) 0.3979(3) 0.9158(3) 0.0437(10) Uani 0.5 1 d D U P A -1
H21 H 0.874212 0.445697 0.890813 0.052 Uiso 0.5 1 calc R U P A -1
C22 C 1.0640(10) 0.3224(5) 1.0557(6) 0.104(3) Uani 0.5 1 d D . P A -1
H22A H 1.129439 0.333288 1.119924 0.155 Uiso 0.5 1 calc R U P A -1
H22B H 0.991311 0.291499 1.062817 0.155 Uiso 0.5 1 calc R U P A -1
H22C H 1.105137 0.292119 1.017025 0.155 Uiso 0.5 1 calc R U P A -1
C23 C 1.0583(6) 0.4752(5) 1.0592(5) 0.0757(19) Uani 0.5 1 d D . P A -1
H23A H 1.124661 0.463660 1.122879 0.114 Uiso 0.5 1 calc R U P A -1
H23B H 1.096983 0.509090 1.022075 0.114 Uiso 0.5 1 calc R U P A -1
H23C H 0.983520 0.502739 1.067876 0.114 Uiso 0.5 1 calc R U P A -1


_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 O5 2.226(2) 2_646 ?
Cd1 N2 2.306(2) 3_766 ?
Cd1 O1 2.353(2) . ?
Cd1 O4 2.364(2) . ?
Cd1 O7 2.372(3) . ?
Cd1 O3 2.476(2) . ?
N1 C3 1.342(3) . ?
N1 C7 1.349(3) . ?
N1 C2 1.482(3) . ?
N2 C8 1.324(3) . ?
N2 C12 1.336(3) . ?
N3 C21 1.323(5) . ?
N3 C23 1.458(8) . ?
N3 C22 1.463(6) . ?
O1 C1 1.251(3) . ?
O2 C1 1.248(3) . ?
O3 C13 1.258(3) . ?
O4 C13 1.264(3) . ?
O5 C14 1.267(3) . ?
O6 C14 1.219(3) . ?
O7 C21 1.336(5) . ?
O7 H7C 0.8499 . ?
O7 H7D 0.8500 . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8501 . ?
O9 H9C 0.8501 . ?
O9 H9D 0.8500 . ?
O10 H10C 0.8500 . ?
O10 H10D 0.8500 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?
C1 C2 1.531(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(3) . ?
C5 C10 1.493(3) . ?
C6 C7 1.370(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9AA 1.381(4) . ?
C8 H8 0.9300 . ?
C9AA C10 1.388(3) . ?
C9AA H9AA 0.9300 . ?
C10 C11 1.383(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C15 1.508(3) . ?
C14 C17 1.521(3) . ?
C15 C20 1.393(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.393(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(3) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 N2 136.35(7) 2_646 3_766 ?
O5 Cd1 O1 88.02(7) 2_646 . ?
N2 Cd1 O1 91.03(8) 3_766 . ?
O5 Cd1 O4 81.35(7) 2_646 . ?
N2 Cd1 O4 141.92(7) 3_766 . ?
O1 Cd1 O4 96.46(10) . . ?
O5 Cd1 O7 97.01(8) 2_646 . ?
N2 Cd1 O7 82.21(10) 3_766 . ?
O1 Cd1 O7 173.24(8) . . ?
O4 Cd1 O7 88.79(12) . . ?
O5 Cd1 O3 133.40(7) 2_646 . ?
N2 Cd1 O3 89.83(8) 3_766 . ?
O1 Cd1 O3 84.67(7) . . ?
O4 Cd1 O3 54.06(6) . . ?
O7 Cd1 O3 95.05(9) . . ?
C3 N1 C7 120.4(2) . . ?
C3 N1 C2 120.2(2) . . ?
C7 N1 C2 119.4(2) . . ?
C8 N2 C12 116.6(2) . . ?
C8 N2 Cd1 124.30(16) . 3_766 ?
C12 N2 Cd1 118.74(17) . 3_766 ?
C21 N3 C23 121.9(5) . . ?
C21 N3 C22 119.2(5) . . ?
C23 N3 C22 118.8(5) . . ?
C1 O1 Cd1 128.25(16) . . ?
C13 O3 Cd1 89.21(14) . . ?
C13 O4 Cd1 94.22(15) . . ?
C14 O5 Cd1 102.79(15) . 2_656 ?
C21 O7 Cd1 110.1(2) . . ?
Cd1 O7 H7C 133.7 . . ?
Cd1 O7 H7D 111.8 . . ?
H7C O7 H7D 108.2 . . ?
H8C O8 H8D 108.3 . . ?
H9C O9 H9D 108.3 . . ?
H10C O10 H10D 110.4 . . ?
H11C O11 H11D 108.6 . . ?
O2 C1 O1 126.9(2) . . ?
O2 C1 C2 113.9(2) . . ?
O1 C1 C2 119.1(2) . . ?
N1 C2 C1 114.57(19) . . ?
N1 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C4 120.6(2) . . ?
N1 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 117.1(2) . . ?
C4 C5 C10 121.7(2) . . ?
C6 C5 C10 121.2(2) . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C7 C6 121.0(2) . . ?
N1 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
N2 C8 C9AA 123.6(2) . . ?
N2 C8 H8 118.2 . . ?
C9AA C8 H8 118.2 . . ?
C8 C9AA C10 120.0(2) . . ?
C8 C9AA H9AA 120.0 . . ?
C10 C9AA H9AA 120.0 . . ?
C11 C10 C9AA 116.3(2) . . ?
C11 C10 C5 121.6(2) . . ?
C9AA C10 C5 122.1(2) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N2 C12 C11 123.5(2) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
O3 C13 O4 121.7(2) . . ?
O3 C13 C15 120.0(2) . . ?
O4 C13 C15 118.2(2) . . ?
O6 C14 O5 123.6(2) . . ?
O6 C14 C17 121.1(2) . . ?
O5 C14 C17 115.3(2) . . ?
C20 C15 C16 119.2(2) . . ?
C20 C15 C13 120.4(2) . . ?
C16 C15 C13 120.2(2) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 C14 120.32(19) . . ?
C18 C17 C14 120.6(2) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
N3 C21 O7 123.5(4) . . ?
N3 C21 H21 118.3 . . ?
O7 C21 H21 118.3 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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
Cd1 O1 C1 O2 88.2(3) . . . . ?
Cd1 O1 C1 C2 -93.7(3) . . . . ?
C3 N1 C2 C1 122.7(2) . . . . ?
C7 N1 C2 C1 -60.3(3) . . . . ?
O2 C1 C2 N1 174.2(2) . . . . ?
O1 C1 C2 N1 -4.2(3) . . . . ?
C7 N1 C3 C4 -2.0(3) . . . . ?
C2 N1 C3 C4 175.0(2) . . . . ?
N1 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 3.1(4) . . . . ?
C3 C4 C5 C10 -175.7(2) . . . . ?
C4 C5 C6 C7 -3.3(3) . . . . ?
C10 C5 C6 C7 175.5(2) . . . . ?
C3 N1 C7 C6 1.8(3) . . . . ?
C2 N1 C7 C6 -175.2(2) . . . . ?
C5 C6 C7 N1 0.9(3) . . . . ?
C12 N2 C8 C9AA 0.7(4) . . . . ?
Cd1 N2 C8 C9AA -172.6(2) 3_766 . . . ?
N2 C8 C9AA C10 -0.5(5) . . . . ?
C8 C9AA C10 C11 0.3(4) . . . . ?
C8 C9AA C10 C5 179.3(2) . . . . ?
C4 C5 C10 C11 178.1(2) . . . . ?
C6 C5 C10 C11 -0.6(3) . . . . ?
C4 C5 C10 C9AA -0.9(3) . . . . ?
C6 C5 C10 C9AA -179.6(2) . . . . ?
C9AA C10 C11 C12 -0.3(4) . . . . ?
C5 C10 C11 C12 -179.4(3) . . . . ?
C8 N2 C12 C11 -0.8(4) . . . . ?
Cd1 N2 C12 C11 172.9(2) 3_766 . . . ?
C10 C11 C12 N2 0.6(5) . . . . ?
Cd1 O3 C13 O4 9.2(2) . . . . ?
Cd1 O3 C13 C15 -166.88(18) . . . . ?
Cd1 O4 C13 O3 -9.7(3) . . . . ?
Cd1 O4 C13 C15 166.48(17) . . . . ?
Cd1 O5 C14 O6 -3.0(3) 2_656 . . . ?
Cd1 O5 C14 C17 176.13(15) 2_656 . . . ?
O3 C13 C15 C20 178.2(2) . . . . ?
O4 C13 C15 C20 1.9(3) . . . . ?
O3 C13 C15 C16 2.5(3) . . . . ?
O4 C13 C15 C16 -173.7(2) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
C13 C15 C16 C17 175.22(19) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C14 -175.41(19) . . . . ?
O6 C14 C17 C16 -174.3(2) . . . . ?
O5 C14 C17 C16 6.5(3) . . . . ?
O6 C14 C17 C18 9.4(3) . . . . ?
O5 C14 C17 C18 -169.8(2) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C14 C17 C18 C19 175.8(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C15 0.7(5) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
C13 C15 C20 C19 -176.1(2) . . . . ?
C23 N3 C21 O7 169.6(5) . . . . ?
C22 N3 C21 O7 -13.9(9) . . . . ?
Cd1 O7 C21 N3 171.4(4) . . . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1918048'
loop_
_audit_author_name
_audit_author_address
'Jinjian liu'
;Shanxi Normal University
China
;
_audit_update_record             
;
2019-05-23 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_audit_creation_date             2019-05-23
_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         'C24 H16 N2 O8 Zn'
_chemical_formula_sum            'C24 H16 N2 O8 Zn'
_chemical_formula_weight         525.76
_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'
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'

_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                   7.4557(5)
_cell_length_b                   19.1019(13)
_cell_length_c                   15.6785(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.186(2)
_cell_angle_gamma                90
_cell_volume                     2229.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31420
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.498
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5019
_reflns_number_total             5503
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.674
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.086
_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)+(0.1141P)²+2.6240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C20(H20), C19(H19), C15(H15), C7(H7), C2(H2), C3(H3), C4(H4),
 C24(H24), C8(H8), C16(H16), C9(H9), C10(H10), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.34330(4) 0.58371(2) 0.30361(2) 0.02778(14) Uani 1 1 d . . . . .
O1 O 0.4847(3) 0.52406(13) 0.38314(16) 0.0427(5) Uani 1 1 d . . . . .
O4 O 0.1789(3) 0.54553(17) 0.21406(16) 0.0498(6) Uani 1 1 d . . . . .
O5 O 0.2077(3) 0.65642(13) 0.36297(18) 0.0456(6) Uani 1 1 d . . . . .
O6 O 0.0378(4) 0.56868(14) 0.4017(2) 0.0518(7) Uani 1 1 d . . . . .
N1 N 0.5411(3) 0.65227(13) 0.26669(15) 0.0298(5) Uani 1 1 d . . . . .
N2 N 1.1647(4) 0.89414(14) 0.11788(18) 0.0362(6) Uani 1 1 d . . . . .
C5 C 0.8015(4) 0.74756(15) 0.21719(18) 0.0301(5) Uani 1 1 d . . . . .
C6 C 0.9339(4) 0.79882(15) 0.18736(18) 0.0308(5) Uani 1 1 d . . . . .
C12 C 1.4329(4) 0.97055(17) 0.1418(2) 0.0380(6) Uani 1 1 d . . . . .
C13 C 0.0708(4) 0.63135(16) 0.39582(18) 0.0317(6) Uani 1 1 d . . . . .
O3 O 0.4110(4) 0.54110(16) 0.13219(17) 0.0515(6) Uani 1 1 d . . . . .
O8 O -0.4048(4) 0.88912(14) 0.52765(19) 0.0519(6) Uani 1 1 d . . . . .
C17 C -0.3104(4) 0.77610(16) 0.49256(18) 0.0325(6) Uani 1 1 d . . . . .
O7 O -0.5854(4) 0.80116(15) 0.5563(2) 0.0621(8) Uani 1 1 d . . . . .
C1 C 0.6939(4) 0.63016(16) 0.2343(2) 0.0343(6) Uani 1 1 d . . . . .
H1 H 0.7119 0.5823 0.2283 0.041 Uiso 1 1 calc R . . . .
C22 C 0.1169(4) 0.51830(16) 0.0687(2) 0.0364(6) Uani 1 1 d . . . . .
C20 C -0.0224(4) 0.75479(17) 0.4351(2) 0.0371(6) Uani 1 1 d . . . . .
H20 H 0.0859 0.7716 0.4166 0.044 Uiso 1 1 calc R . . . .
C19 C -0.1466(4) 0.80089(17) 0.4671(2) 0.0376(6) Uani 1 1 d . . . . .
H19 H -0.1199 0.8484 0.4714 0.045 Uiso 1 1 calc R . . . .
C15 C -0.2242(4) 0.65891(17) 0.4566(2) 0.0400(7) Uani 1 1 d . . . . .
H15 H -0.2502 0.6113 0.4536 0.048 Uiso 1 1 calc R . . . .
C14 C -0.0602(4) 0.68343(15) 0.43065(17) 0.0300(5) Uani 1 1 d . . . . .
C7 C 1.0933(5) 0.77778(17) 0.1529(2) 0.0430(7) Uani 1 1 d . . . . .
H7 H 1.1249 0.7307 0.1532 0.052 Uiso 1 1 calc R . . . .
C2 C 0.5188(4) 0.72113(16) 0.2762(2) 0.0364(6) Uani 1 1 d . . . . .
H2 H 0.4145 0.7371 0.2996 0.044 Uiso 1 1 calc R . . . .
C3 C 0.8264(4) 0.67559(16) 0.2094(2) 0.0347(6) Uani 1 1 d . . . . .
H3 H 0.9310 0.6581 0.1877 0.042 Uiso 1 1 calc R . . . .
C21 C 0.2459(5) 0.53658(17) 0.1426(2) 0.0408(7) Uani 1 1 d . . . . .
C18 C -0.4480(4) 0.82340(18) 0.5277(2) 0.0390(7) Uani 1 1 d . . . . .
C4 C 0.6439(4) 0.76959(16) 0.2526(2) 0.0386(7) Uani 1 1 d . . . . .
H4 H 0.6230 0.8171 0.2604 0.046 Uiso 1 1 calc R . . . .
C24 C -0.0556(5) 0.4950(2) 0.0827(2) 0.0441(7) Uani 1 1 d . . . . .
H24 H -0.0928 0.4912 0.1381 0.053 Uiso 1 1 calc R . . . .
C11 C 1.2836(5) 0.94540(18) 0.0789(2) 0.0414(7) Uani 1 1 d . . . . .
H11A H 1.2129 0.9853 0.0586 0.050 Uiso 1 1 calc R . . . .
H11B H 1.3365 0.9241 0.0301 0.050 Uiso 1 1 calc R . . . .
C8 C 1.2047(5) 0.82687(19) 0.1183(2) 0.0446(8) Uani 1 1 d . . . . .
H8 H 1.3101 0.8121 0.0949 0.054 Uiso 1 1 calc R . . . .
C16 C -0.3487(5) 0.70508(18) 0.4870(2) 0.0439(8) Uani 1 1 d . . . . .
H16 H -0.4586 0.6884 0.5037 0.053 Uiso 1 1 calc R . . . .
C9 C 1.0159(6) 0.91634(17) 0.1539(3) 0.0534(10) Uani 1 1 d . . . . .
H9 H 0.9906 0.9640 0.1546 0.064 Uiso 1 1 calc R . . . .
O2 O 1.4719(6) 0.9357(3) 0.2047(3) 0.1032(17) Uani 1 1 d . . . . .
C10 C 0.8999(5) 0.87046(18) 0.1896(3) 0.0516(9) Uani 1 1 d . . . . .
H10 H 0.7989 0.8872 0.2153 0.062 Uiso 1 1 calc R . . . .
C23 C 0.1722(5) 0.5225(2) -0.0139(2) 0.0475(8) Uani 1 1 d . . . . .
H23 H 0.2884 0.5371 -0.0234 0.057 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
Zn1 O1 1.954(2) . ?
Zn1 O4 1.953(2) . ?
Zn1 O5 1.980(2) . ?
Zn1 N1 2.078(2) . ?
O1 C12 1.265(4) 2_745 ?
O4 C21 1.263(4) . ?
O5 C13 1.263(4) . ?
O6 C13 1.227(4) . ?
N1 C1 1.341(4) . ?
N1 C2 1.335(4) . ?
N2 C11 1.476(4) . ?
N2 C8 1.319(5) . ?
N2 C9 1.341(5) . ?
C5 C6 1.484(4) . ?
C5 C3 1.394(4) . ?
C5 C4 1.392(4) . ?
C6 C7 1.391(4) . ?
C6 C10 1.393(4) . ?
C12 O1 1.265(4) 2_755 ?
C12 C11 1.523(4) . ?
C12 O2 1.213(5) . ?
C13 C14 1.517(4) . ?
O3 C21 1.253(4) . ?
O8 C18 1.296(4) . ?
C17 C19 1.389(4) . ?
C17 C18 1.495(4) . ?
C17 C16 1.388(5) . ?
O7 C18 1.217(4) . ?
C1 C3 1.387(4) . ?
C22 C21 1.506(4) . ?
C22 C24 1.389(5) . ?
C22 C23 1.382(5) . ?
C20 C19 1.392(4) . ?
C20 C14 1.393(4) . ?
C15 C14 1.391(4) . ?
C15 C16 1.384(4) . ?
C7 C8 1.384(5) . ?
C2 C4 1.379(4) . ?
C24 C23 1.389(5) 3_565 ?
C9 C10 1.373(5) . ?
C23 C24 1.389(5) 3_565 ?

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 O5 112.37(11) . . ?
O1 Zn1 N1 100.32(11) . . ?
O4 Zn1 O1 122.39(12) . . ?
O4 Zn1 O5 106.46(11) . . ?
O4 Zn1 N1 117.50(11) . . ?
O5 Zn1 N1 94.45(10) . . ?
C12 O1 Zn1 121.9(2) 2_745 . ?
C21 O4 Zn1 115.1(2) . . ?
C13 O5 Zn1 111.8(2) . . ?
C1 N1 Zn1 122.5(2) . . ?
C2 N1 Zn1 119.7(2) . . ?
C2 N1 C1 117.8(3) . . ?
C8 N2 C11 120.5(3) . . ?
C8 N2 C9 119.9(3) . . ?
C9 N2 C11 119.6(3) . . ?
C3 C5 C6 121.9(3) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 C3 116.9(3) . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 C10 117.0(3) . . ?
C10 C6 C5 121.0(3) . . ?
O1 C12 C11 113.9(3) 2_755 . ?
O2 C12 O1 126.6(3) . 2_755 ?
O2 C12 C11 119.1(3) . . ?
O5 C13 C14 116.7(3) . . ?
O6 C13 O5 124.8(3) . . ?
O6 C13 C14 118.5(3) . . ?
C19 C17 C18 122.1(3) . . ?
C16 C17 C19 119.7(3) . . ?
C16 C17 C18 118.1(3) . . ?
N1 C1 C3 122.9(3) . . ?
C24 C22 C21 120.6(3) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 C24 119.6(3) . . ?
C19 C20 C14 120.0(3) . . ?
C17 C19 C20 120.1(3) . . ?
C16 C15 C14 120.2(3) . . ?
C20 C14 C13 121.8(3) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 C20 119.6(3) . . ?
C8 C7 C6 120.0(3) . . ?
N1 C2 C4 122.8(3) . . ?
C1 C3 C5 119.5(3) . . ?
O4 C21 C22 116.5(3) . . ?
O3 C21 O4 123.1(3) . . ?
O3 C21 C22 120.4(3) . . ?
O8 C18 C17 114.2(3) . . ?
O7 C18 O8 123.5(3) . . ?
O7 C18 C17 122.2(3) . . ?
C2 C4 C5 120.2(3) . . ?
C23 C24 C22 119.9(3) 3_565 . ?
N2 C11 C12 112.1(3) . . ?
N2 C8 C7 121.4(3) . . ?
C15 C16 C17 120.3(3) . . ?
N2 C9 C10 121.6(3) . . ?
C9 C10 C6 119.8(3) . . ?
C22 C23 C24 120.5(3) . 3_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
