# 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_111_sq
_database_code_depnum_ccdc_archive 'CCDC 2124292'
loop_
_audit_author_name
_audit_author_address
'ZhangMeili baiyebaiqidong'
;Yanan University
China
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2019-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 Cd N4 O5'
_chemical_formula_sum            'C22 H20 Cd N4 O5'
_chemical_formula_weight         532.82
_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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.4715(7)
_cell_length_b                   8.9399(3)
_cell_length_c                   9.9133(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2168.76(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.440
_cell_measurement_theta_min      3.068
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.8479.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                1957
_reflns_number_total             2500
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    ?
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+1.7964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          ?
_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 O(H,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
3.a Rotating group:
 O3(H3A,H3B)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C6(H6), C11(H11), C7(H7), C5(H5), C4(H4), C10(H10)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.33889(2) -0.250000 0.250000 0.01982(8) Uani 1 2 d S T P . .
O3 O 0.24393(11) -0.250000 0.250000 0.0453(7) Uani 1 2 d S T P . .
H3A H 0.231154 -0.185974 0.309103 0.068 Uiso 0.5 1 d GR . . . .
H3B H 0.231154 -0.335906 0.278729 0.068 Uiso 0.5 1 d GR . . . .
N1 N 0.34185(8) -0.3594(2) 0.4612(2) 0.0256(4) Uani 1 1 d . . . . .
O1 O 0.40876(7) -0.07578(18) 0.3043(2) 0.0324(4) Uani 1 1 d . . . . .
C12 C 0.36532(14) -0.750000 0.750000 0.0235(7) Uani 1 2 d S T P . .
H12 H 0.327318 -0.750003 0.750001 0.028 Uiso 1 2 calc RS T P . .
O2 O 0.32613(7) 0.0122(2) 0.33898(19) 0.0331(4) Uani 1 1 d . . . . .
N2 N 0.36518(8) -0.5194(2) 0.62034(19) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.37791(10) -0.4602(2) 0.4983(2) 0.0236(5) Uani 1 1 d . . . . .
H8 H 0.408254 -0.487463 0.447429 0.028 Uiso 1 1 calc R . . . .
C1 C 0.37757(10) 0.0263(3) 0.3385(2) 0.0239(5) Uani 1 1 d . . . . .
C6 C 0.30468(11) -0.3520(3) 0.5645(3) 0.0352(6) Uani 1 1 d . . . . .
H6 H 0.274553 -0.288614 0.566592 0.042 Uiso 1 1 calc R . . . .
C11 C 0.47886(14) -0.750000 0.750000 0.0285(7) Uani 1 2 d S T P . .
H11 H 0.516862 -0.749998 0.750002 0.034 Uiso 1 2 calc RS T P . .
C3 C 0.45429(10) 0.2164(2) 0.3142(3) 0.0259(5) Uani 1 1 d . . . . .
C7 C 0.31809(11) -0.4496(3) 0.6625(3) 0.0336(6) Uani 1 1 d . . . . .
H7 H 0.299290 -0.466429 0.742555 0.040 Uiso 1 1 calc R . . . .
C5 C 0.55299(11) 0.2185(3) 0.3132(3) 0.0419(7) Uani 1 1 d . . . . .
H5 H 0.585858 0.197491 0.356288 0.050 Uiso 1 1 calc R . . . .
C4 C 0.50405(11) 0.1864(3) 0.3759(3) 0.0344(6) Uani 1 1 d . . . . .
H4 H 0.504390 0.143735 0.461438 0.041 Uiso 1 1 calc R . . . .
C10 C 0.45082(10) -0.6338(3) 0.6899(3) 0.0259(5) Uani 1 1 d . . . . .
H10 H 0.469776 -0.554791 0.650699 0.031 Uiso 1 1 calc R . . . .
C9 C 0.39437(9) -0.6358(2) 0.6883(2) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.40177(11) 0.1746(3) 0.3842(3) 0.0346(6) Uani 1 1 d . . . . .
H2A H 0.375120 0.253005 0.368469 0.041 Uiso 1 1 calc R . . . .
H2B H 0.408444 0.169863 0.480511 0.041 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 O3 2.324(3) . ?
Cd1 N1 2.3119(19) 3_545 ?
Cd1 N1 2.3119(19) . ?
Cd1 O1 2.3747(17) 3_545 ?
Cd1 O1 2.3747(17) . ?
Cd1 O2 2.5239(18) . ?
Cd1 O2 2.5240(18) 3_545 ?
O3 H3A 0.8768 . ?
O3 H3A 0.8767 3_545 ?
O3 H3B 0.8768 3_545 ?
O3 H3B 0.8768 . ?
N1 C8 1.314(3) . ?
N1 C6 1.371(3) . ?
O1 C1 1.237(3) . ?
C12 H12 0.9300 . ?
C12 C9 1.386(3) 3_536 ?
C12 C9 1.386(3) . ?
O2 C1 1.265(3) . ?
N2 C8 1.357(3) . ?
N2 C7 1.375(3) . ?
N2 C9 1.431(3) . ?
C8 H8 0.9300 . ?
C1 C2 1.520(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.346(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(3) 3_536 ?
C11 C10 1.380(3) . ?
C3 C3 1.407(6) 3 ?
C3 C4 1.389(4) . ?
C3 C2 1.507(4) . ?
C7 H7 0.9300 . ?
C5 C5 1.373(7) 3 ?
C5 H5 0.9300 . ?
C5 C4 1.379(4) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.382(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O1 136.06(4) . 3_545 ?
O3 Cd1 O1 136.06(4) . . ?
O3 Cd1 O2 82.89(4) . 3_545 ?
O3 Cd1 O2 82.90(4) . . ?
N1 Cd1 O3 91.80(5) . . ?
N1 Cd1 O3 91.80(5) 3_545 . ?
N1 Cd1 N1 176.40(10) 3_545 . ?
N1 Cd1 O1 84.55(7) 3_545 . ?
N1 Cd1 O1 92.85(7) 3_545 3_545 ?
N1 Cd1 O1 92.85(7) . . ?
N1 Cd1 O1 84.55(7) . 3_545 ?
N1 Cd1 O2 85.84(7) 3_545 . ?
N1 Cd1 O2 85.84(7) . 3_545 ?
N1 Cd1 O2 94.61(7) . . ?
N1 Cd1 O2 94.61(7) 3_545 3_545 ?
O1 Cd1 O1 87.88(8) . 3_545 ?
O1 Cd1 O2 53.18(6) . . ?
O1 Cd1 O2 53.18(6) 3_545 3_545 ?
O1 Cd1 O2 141.02(6) 3_545 . ?
O1 Cd1 O2 141.03(6) . 3_545 ?
O2 Cd1 O2 165.79(8) . 3_545 ?
Cd1 O3 H3A 110.9 . . ?
Cd1 O3 H3A 110.9 . 3_545 ?
Cd1 O3 H3B 110.9 . . ?
Cd1 O3 H3B 110.893(3) . 3_545 ?
H3A O3 H3A 138.2 . 3_545 ?
H3A O3 H3B 103.2 3_545 3_545 ?
H3A O3 H3B 103.2 . . ?
H3A O3 H3B 61.2 . 3_545 ?
H3B O3 H3A 61.2 . 3_545 ?
H3B O3 H3B 138.2 . 3_545 ?
C8 N1 Cd1 124.39(16) . . ?
C8 N1 C6 105.6(2) . . ?
C6 N1 Cd1 129.41(16) . . ?
C1 O1 Cd1 95.86(14) . . ?
C9 C12 H12 120.9 . . ?
C9 C12 H12 120.9 3_536 . ?
C9 C12 C9 118.3(3) . 3_536 ?
C1 O2 Cd1 88.20(14) . . ?
C8 N2 C7 106.63(19) . . ?
C8 N2 C9 126.09(19) . . ?
C7 N2 C9 127.2(2) . . ?
N1 C8 N2 111.3(2) . . ?
N1 C8 H8 124.4 . . ?
N2 C8 H8 124.4 . . ?
O1 C1 O2 122.7(2) . . ?
O1 C1 C2 119.0(2) . . ?
O2 C1 C2 118.3(2) . . ?
N1 C6 H6 124.9 . . ?
C7 C6 N1 110.2(2) . . ?
C7 C6 H6 124.9 . . ?
C10 C11 H11 119.8 3_536 . ?
C10 C11 H11 119.8 . . ?
C10 C11 C10 120.4(3) 3_536 . ?
C3 C3 C2 121.46(16) 3 . ?
C4 C3 C3 118.72(17) . 3 ?
C4 C3 C2 119.8(3) . . ?
N2 C7 H7 126.9 . . ?
C6 C7 N2 106.2(2) . . ?
C6 C7 H7 126.9 . . ?
C5 C5 H5 120.1 3 . ?
C5 C5 C4 119.76(18) 3 . ?
C4 C5 H5 120.1 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C12 C9 N2 119.2(2) . . ?
C10 C9 C12 121.2(2) . . ?
C10 C9 N2 119.7(2) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 C1 114.3(2) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?

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 N1 C8 N2 -171.40(15) . . . . ?
Cd1 N1 C6 C7 170.84(18) . . . . ?
Cd1 O1 C1 O2 1.7(3) . . . . ?
Cd1 O1 C1 C2 -179.29(19) . . . . ?
Cd1 O2 C1 O1 -1.6(2) . . . . ?
Cd1 O2 C1 C2 179.4(2) . . . . ?
N1 C6 C7 N2 0.5(3) . . . . ?
O1 C1 C2 C3 33.0(4) . . . . ?
O2 C1 C2 C3 -147.9(2) . . . . ?
C8 N1 C6 C7 -0.8(3) . . . . ?
C8 N2 C7 C6 0.0(3) . . . . ?
C8 N2 C9 C12 -136.4(2) . . . . ?
C8 N2 C9 C10 42.7(3) . . . . ?
C6 N1 C8 N2 0.8(3) . . . . ?
C11 C10 C9 C12 2.1(3) . . . . ?
C11 C10 C9 N2 -176.93(18) . . . . ?
C3 C3 C4 C5 -1.2(4) 3 . . . ?
C3 C3 C2 C1 81.8(3) 3 . . . ?
C7 N2 C8 N1 -0.5(3) . . . . ?
C7 N2 C9 C12 41.0(3) . . . . ?
C7 N2 C9 C10 -139.9(3) . . . . ?
C5 C5 C4 C3 0.0(5) 3 . . . ?
C4 C3 C2 C1 -97.2(3) . . . . ?
C10 C11 C10 C9 -1.05(16) 3_536 . . . ?
C9 C12 C9 N2 178.0(2) 3_536 . . . ?
C9 C12 C9 C10 -1.08(16) 3_536 . . . ?
C9 N2 C8 N1 177.4(2) . . . . ?
C9 N2 C7 C6 -177.9(2) . . . . ?
C2 C3 C4 C5 177.8(2) . . . . ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 2124293'
loop_
_audit_author_name
_audit_author_address
'ZhangMeili baiyebaiqidong'
;Yanan University
China
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2021-11-26 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            'C22 H20 Cd N4 O5'
_chemical_formula_weight         532.82

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7652(19)
_cell_length_b                   10.148(2)
_cell_length_c                   12.958(3)
_cell_angle_alpha                73.895(3)
_cell_angle_beta                 77.424(3)
_cell_angle_gamma                75.347(4)
_cell_volume                     1057.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4095
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      28.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   0.6143
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.075
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5311
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.657
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3807
_reflns_number_gt                3420
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0508P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3807
_refine_ls_number_parameters     297
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.23961(3) 0.18840(2) 0.38852(2) 0.02791(10) Uani 1 1 d . U . . .
O1 O 0.4751(3) 0.2199(3) 0.4512(2) 0.0432(6) Uani 1 1 d . U . . .
O2 O 0.3611(3) 0.3888(3) 0.3281(2) 0.0427(6) Uani 1 1 d . . . . .
O3 O 0.9960(3) 0.1323(3) 0.3626(2) 0.0482(7) Uani 1 1 d . . . . .
O4 O 1.0830(3) 0.3088(3) 0.2466(2) 0.0476(6) Uani 1 1 d . . . . .
O5 O 0.2573(4) -0.0410(3) 0.4895(3) 0.0559(8) Uani 1 1 d D . . . .
H5B H 0.336(5) -0.099(5) 0.510(4) 0.083(18) Uiso 1 1 d D . . . .
H5A H 0.185(5) -0.067(5) 0.537(3) 0.068(15) Uiso 1 1 d D . . . .
N1 N 0.0949(3) 0.2705(3) 0.5369(2) 0.0365(7) Uani 1 1 d . . . . .
N2 N -0.0431(3) 0.2734(3) 0.7000(2) 0.0325(6) Uani 1 1 d . . . . .
N3 N -0.3757(3) 0.0960(3) 1.1182(2) 0.0330(6) Uani 1 1 d . . . . .
N4 N -0.5568(4) 0.0935(3) 1.2658(2) 0.0382(7) Uani 1 1 d . . . . .
C1 C 0.4693(4) 0.3365(4) 0.3836(3) 0.0328(7) Uani 1 1 d . . . . .
C2 C 0.5983(4) 0.4182(4) 0.3732(3) 0.0412(8) Uani 1 1 d . . . . .
H2A H 0.556984 0.487962 0.416021 0.049 Uiso 1 1 calc R U . . .
H2AB H 0.689036 0.354244 0.403519 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6549(4) 0.4906(4) 0.2576(3) 0.0338(7) Uani 1 1 d . . . . .
C4 C 0.7677(4) 0.4177(4) 0.1881(3) 0.0325(7) Uani 1 1 d . . . . .
C5 C 0.8180(4) 0.4892(4) 0.0833(3) 0.0435(9) Uani 1 1 d . . . . .
H5 H 0.894298 0.441042 0.037215 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7580(5) 0.6290(4) 0.0457(3) 0.0514(10) Uani 1 1 d . . . . .
H6 H 0.793758 0.675352 -0.024802 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6452(5) 0.6995(4) 0.1130(4) 0.0538(11) Uani 1 1 d . . . . .
H7 H 0.602025 0.793969 0.087852 0.065 Uiso 1 1 calc R U . . .
C8 C 0.5946(4) 0.6308(4) 0.2190(3) 0.0459(9) Uani 1 1 d . . . . .
H8 H 0.518913 0.680188 0.264476 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8381(4) 0.2652(4) 0.2243(3) 0.0366(8) Uani 1 1 d . . . . .
H9A H 0.870514 0.225044 0.161125 0.044 Uiso 1 1 calc R U . . .
H9AB H 0.756050 0.219052 0.272707 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9816(4) 0.2342(3) 0.2824(3) 0.0322(7) Uani 1 1 d . . . . .
C11 C 0.1208(5) 0.3774(4) 0.5710(3) 0.0416(9) Uani 1 1 d . . . . .
H11 H 0.186895 0.438766 0.531059 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0369(4) 0.3817(4) 0.6709(3) 0.0393(8) Uani 1 1 d . . . . .
H12 H 0.033775 0.444901 0.711634 0.047 Uiso 1 1 calc R U . . .
C13 C -0.0040(4) 0.2099(4) 0.6161(3) 0.0373(8) Uani 1 1 d . . . . .
H13 H -0.042478 0.132999 0.614855 0.045 Uiso 1 1 calc R U . . .
C14 C -0.1352(4) 0.2290(4) 0.8039(2) 0.0324(7) Uani 1 1 d . . . . .
C15 C -0.2200(4) 0.3269(4) 0.8622(3) 0.0345(7) Uani 1 1 d . . . . .
H15 H -0.223610 0.421968 0.832173 0.041 Uiso 1 1 calc R U . . .
C16 C -0.2988(4) 0.2818(4) 0.9653(3) 0.0350(7) Uani 1 1 d . . . . .
H16 H -0.355157 0.346873 1.005459 0.042 Uiso 1 1 calc R U . . .
C17 C -0.2953(4) 0.1416(4) 1.0097(2) 0.0325(7) Uani 1 1 d . . . . .
C18 C -0.2144(5) 0.0445(4) 0.9503(3) 0.0515(11) Uani 1 1 d . . . . .
H18 H -0.214011 -0.050251 0.979500 0.062 Uiso 1 1 calc R U . . .
C19 C -0.1336(5) 0.0893(4) 0.8467(3) 0.0522(11) Uani 1 1 d . . . . .
H19 H -0.078231 0.024391 0.806177 0.063 Uiso 1 1 calc R U . . .
C20 C -0.3245(5) -0.0223(4) 1.1947(3) 0.0425(9) Uani 1 1 d . . . . .
H20 H -0.230983 -0.089179 1.186347 0.051 Uiso 1 1 calc R U . . .
C21 C -0.4368(5) -0.0220(4) 1.2844(3) 0.0434(9) Uani 1 1 d . . . . .
H21 H -0.433168 -0.090359 1.349273 0.052 Uiso 1 1 calc R U . . .
C22 C -0.5161(4) 0.1625(4) 1.1654(3) 0.0375(8) Uani 1 1 d . . . . .
H22 H -0.576376 0.246337 1.131218 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.300(3) . ?
Cd1 O5 2.318(3) . ?
Cd1 N4 2.320(3) 1_654 ?
Cd1 O2 2.394(2) . ?
Cd1 O4 2.401(3) 1_455 ?
Cd1 O3 2.456(3) 1_455 ?
Cd1 O1 2.496(3) . ?
O1 C1 1.258(4) . ?
O2 C1 1.237(4) . ?
O3 C10 1.249(4) . ?
O4 C10 1.243(4) . ?
O5 H5B 0.83(3) . ?
O5 H5A 0.82(3) . ?
N1 C13 1.310(4) . ?
N1 C11 1.363(4) . ?
N2 C13 1.352(4) . ?
N2 C12 1.373(4) . ?
N2 C14 1.429(4) . ?
N3 C22 1.351(4) . ?
N3 C20 1.374(5) . ?
N3 C17 1.435(4) . ?
N4 C22 1.315(4) . ?
N4 C21 1.367(5) . ?
C1 C2 1.527(5) . ?
C2 C3 1.509(5) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
C3 C8 1.376(5) . ?
C3 C4 1.397(5) . ?
C4 C5 1.385(5) . ?
C4 C9 1.495(5) . ?
C5 C6 1.371(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.526(5) . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C11 C12 1.348(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.369(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(5) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.351(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O5 90.82(11) . . ?
N1 Cd1 N4 164.06(11) . 1_654 ?
O5 Cd1 N4 84.88(11) . 1_654 ?
N1 Cd1 O2 90.24(10) . . ?
O5 Cd1 O2 146.37(10) . . ?
N4 Cd1 O2 85.00(10) 1_654 . ?
N1 Cd1 O4 103.61(11) . 1_455 ?
O5 Cd1 O4 128.04(10) . 1_455 ?
N4 Cd1 O4 91.05(10) 1_654 1_455 ?
O2 Cd1 O4 84.11(8) . 1_455 ?
N1 Cd1 O3 88.60(10) . 1_455 ?
O5 Cd1 O3 78.03(10) . 1_455 ?
N4 Cd1 O3 105.43(10) 1_654 1_455 ?
O2 Cd1 O3 135.59(9) . 1_455 ?
O4 Cd1 O3 53.29(8) 1_455 1_455 ?
N1 Cd1 O1 84.60(10) . . ?
O5 Cd1 O1 93.54(10) . . ?
N4 Cd1 O1 80.37(10) 1_654 . ?
O2 Cd1 O1 53.13(8) . . ?
O4 Cd1 O1 136.78(8) 1_455 . ?
O3 Cd1 O1 169.11(8) 1_455 . ?
C1 O1 Cd1 89.3(2) . . ?
C1 O2 Cd1 94.6(2) . . ?
C10 O3 Cd1 90.9(2) . 1_655 ?
C10 O4 Cd1 93.7(2) . 1_655 ?
Cd1 O5 H5B 129(4) . . ?
Cd1 O5 H5A 123(4) . . ?
H5B O5 H5A 101(5) . . ?
C13 N1 C11 105.6(3) . . ?
C13 N1 Cd1 127.6(2) . . ?
C11 N1 Cd1 125.5(2) . . ?
C13 N2 C12 106.7(3) . . ?
C13 N2 C14 127.3(3) . . ?
C12 N2 C14 125.7(3) . . ?
C22 N3 C20 106.6(3) . . ?
C22 N3 C17 126.5(3) . . ?
C20 N3 C17 126.9(3) . . ?
C22 N4 C21 105.8(3) . . ?
C22 N4 Cd1 123.2(2) . 1_456 ?
C21 N4 Cd1 129.5(2) . 1_456 ?
O2 C1 O1 122.7(3) . . ?
O2 C1 C2 119.0(3) . . ?
O1 C1 C2 118.3(3) . . ?
C3 C2 C1 113.8(3) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2AB 108.8 . . ?
C1 C2 H2AB 108.8 . . ?
H2A C2 H2AB 107.7 . . ?
C8 C3 C4 118.8(3) . . ?
C8 C3 C2 120.0(3) . . ?
C4 C3 C2 121.2(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 C9 119.1(3) . . ?
C3 C4 C9 121.8(3) . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 121.0(4) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C4 C9 C10 114.3(3) . . ?
C4 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C4 C9 H9AB 108.7 . . ?
C10 C9 H9AB 108.7 . . ?
H9A C9 H9AB 107.6 . . ?
O4 C10 O3 122.0(3) . . ?
O4 C10 C9 118.9(3) . . ?
O3 C10 C9 119.1(3) . . ?
C12 C11 N1 110.4(3) . . ?
C12 C11 H11 124.8 . . ?
N1 C11 H11 124.8 . . ?
C11 C12 N2 105.8(3) . . ?
C11 C12 H12 127.1 . . ?
N2 C12 H12 127.1 . . ?
N1 C13 N2 111.4(3) . . ?
N1 C13 H13 124.3 . . ?
N2 C13 H13 124.3 . . ?
C19 C14 C15 120.5(3) . . ?
C19 C14 N2 119.7(3) . . ?
C15 C14 N2 119.7(3) . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 N3 120.1(3) . . ?
C18 C17 N3 119.8(3) . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.1(3) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 N3 106.3(3) . . ?
C21 C20 H20 126.8 . . ?
N3 C20 H20 126.8 . . ?
C20 C21 N4 109.9(3) . . ?
C20 C21 H21 125.0 . . ?
N4 C21 H21 125.0 . . ?
N4 C22 N3 111.4(3) . . ?
N4 C22 H22 124.3 . . ?
N3 C22 H22 124.3 . . ?

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 O2 C1 O1 -5.8(4) . . . . ?
Cd1 O2 C1 C2 176.4(3) . . . . ?
Cd1 O1 C1 O2 5.6(3) . . . . ?
Cd1 O1 C1 C2 -176.6(3) . . . . ?
O2 C1 C2 C3 -41.5(5) . . . . ?
O1 C1 C2 C3 140.6(3) . . . . ?
C1 C2 C3 C8 98.5(4) . . . . ?
C1 C2 C3 C4 -81.2(4) . . . . ?
C8 C3 C4 C5 1.4(5) . . . . ?
C2 C3 C4 C5 -178.9(3) . . . . ?
C8 C3 C4 C9 -179.8(3) . . . . ?
C2 C3 C4 C9 -0.1(5) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C9 C4 C5 C6 -179.8(3) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C4 C3 C8 C7 -0.4(5) . . . . ?
C2 C3 C8 C7 179.9(3) . . . . ?
C6 C7 C8 C3 -1.0(6) . . . . ?
C5 C4 C9 C10 93.7(4) . . . . ?
C3 C4 C9 C10 -85.1(4) . . . . ?
Cd1 O4 C10 O3 -4.2(4) 1_655 . . . ?
Cd1 O4 C10 C9 178.0(3) 1_655 . . . ?
Cd1 O3 C10 O4 4.1(3) 1_655 . . . ?
Cd1 O3 C10 C9 -178.1(3) 1_655 . . . ?
C4 C9 C10 O4 -41.3(4) . . . . ?
C4 C9 C10 O3 140.9(3) . . . . ?
C13 N1 C11 C12 -0.2(5) . . . . ?
Cd1 N1 C11 C12 -168.2(3) . . . . ?
N1 C11 C12 N2 0.3(5) . . . . ?
C13 N2 C12 C11 -0.3(4) . . . . ?
C14 N2 C12 C11 173.6(3) . . . . ?
C11 N1 C13 N2 0.0(4) . . . . ?
Cd1 N1 C13 N2 167.7(2) . . . . ?
C12 N2 C13 N1 0.2(4) . . . . ?
C14 N2 C13 N1 -173.6(3) . . . . ?
C13 N2 C14 C19 29.6(6) . . . . ?
C12 N2 C14 C19 -143.0(4) . . . . ?
C13 N2 C14 C15 -153.1(4) . . . . ?
C12 N2 C14 C15 34.3(5) . . . . ?
C19 C14 C15 C16 1.9(6) . . . . ?
N2 C14 C15 C16 -175.4(3) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C15 C16 C17 N3 178.8(3) . . . . ?
C22 N3 C17 C16 36.8(5) . . . . ?
C20 N3 C17 C16 -142.3(4) . . . . ?
C22 N3 C17 C18 -143.3(4) . . . . ?
C20 N3 C17 C18 37.6(6) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
N3 C17 C18 C19 -178.3(4) . . . . ?
C15 C14 C19 C18 -1.4(7) . . . . ?
N2 C14 C19 C18 175.9(4) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C22 N3 C20 C21 0.3(4) . . . . ?
C17 N3 C20 C21 179.5(3) . . . . ?
N3 C20 C21 N4 -0.1(4) . . . . ?
C22 N4 C21 C20 -0.2(4) . . . . ?
Cd1 N4 C21 C20 -166.3(3) 1_456 . . . ?
C21 N4 C22 N3 0.4(4) . . . . ?
Cd1 N4 C22 N3 167.6(2) 1_456 . . . ?
C20 N3 C22 N4 -0.4(4) . . . . ?
C17 N3 C22 N4 -179.7(3) . . . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2124294'
loop_
_audit_author_name
_audit_author_address
'ZhangMeili baiyebaiqidong'
;Yanan University
China
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2018-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Cd N4 O4'
_chemical_formula_sum            'C22 H18 Cd N4 O4'
_chemical_formula_weight         514.80
_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                   9.907(5)
_cell_length_b                   10.860(5)
_cell_length_c                   11.410(6)
_cell_angle_alpha                114.119(6)
_cell_angle_beta                 107.767(7)
_cell_angle_gamma                97.924(7)
_cell_volume                     1017.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.485
_cell_measurement_theta_min      2.412
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0390 before and 0.0186 after correction.
The Ratio of minimum to maximum transmission is 0.8996.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0103
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6647
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.750
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.790
_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                4478
_reflns_number_total             5016
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.262
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.077
_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)+(0.0677P)²+0.9026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1094
_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:
 C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C22(H22), C11(H11), C21(H21), C12(H12), C4(H4), C19(H19), C5(H5),
 C20(H20), C15(H15), C17(H17), C8(H8), C7(H7), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.44233(2) 1.65233(2) 0.11588(2) 0.02681(9) Uani 1 1 d . . . . .
O4 O 0.5160(3) 1.2789(4) -0.3569(3) 0.0526(7) Uani 1 1 d . . . . .
O1 O 1.4131(3) 1.5028(3) -0.1205(3) 0.0435(6) Uani 1 1 d . . . . .
N1 N 1.2467(3) 1.4650(3) 0.0584(3) 0.0347(6) Uani 1 1 d . . . . .
O2 O 1.2884(3) 1.6574(3) -0.1020(3) 0.0430(6) Uani 1 1 d . . . . .
O3 O 0.6663(3) 1.1898(3) -0.2520(3) 0.0445(6) Uani 1 1 d . . . . .
N4 N 0.6102(3) 0.8493(3) 0.1558(3) 0.0320(6) Uani 1 1 d . . . . .
N3 N 0.7985(3) 1.0010(3) 0.1742(3) 0.0286(5) Uani 1 1 d . . . . .
N2 N 1.1275(3) 1.3012(3) 0.0894(3) 0.0316(6) Uani 1 1 d . . . . .
C13 C 1.2580(4) 1.3990(4) 0.1337(4) 0.0355(7) Uani 1 1 d . . . . .
H13 H 1.344589 1.417035 0.207837 0.043 Uiso 1 1 calc R . . . .
C6 C 0.8012(4) 1.2309(4) -0.4492(4) 0.0390(8) Uani 1 1 d . . . . .
C2 C 1.2431(4) 1.4826(5) -0.3358(4) 0.0444(9) Uani 1 1 d . . . . .
H2A H 1.239573 1.553961 -0.366174 0.053 Uiso 1 1 calc R . . . .
H2B H 1.298003 1.423713 -0.377989 0.053 Uiso 1 1 calc R . . . .
C22 C 0.7494(4) 0.8755(3) 0.1695(4) 0.0312(7) Uani 1 1 d . . . . .
H22 H 0.806835 0.815592 0.175212 0.037 Uiso 1 1 calc R . . . .
C3 C 1.0872(4) 1.3932(4) -0.3818(3) 0.0345(7) Uani 1 1 d . . . . .
C18 C 0.9435(4) 1.0611(3) 0.1876(3) 0.0287(6) Uani 1 1 d . . . . .
C11 C 1.1026(4) 1.4074(4) -0.0398(4) 0.0351(7) Uani 1 1 d . . . . .
H11 H 1.063165 1.432934 -0.108458 0.042 Uiso 1 1 calc R . . . .
C21 C 0.5663(4) 0.9633(4) 0.1510(4) 0.0373(7) Uani 1 1 d . . . . .
H21 H 0.472502 0.973664 0.141448 0.045 Uiso 1 1 calc R . . . .
C1 C 1.3210(3) 1.5539(4) -0.1761(4) 0.0308(6) Uani 1 1 d . . . . .
C12 C 1.0264(4) 1.3076(4) -0.0215(4) 0.0342(7) Uani 1 1 d . . . . .
H12 H 0.926793 1.254289 -0.072910 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6059(4) 1.2084(4) -0.3549(4) 0.0383(8) Uani 1 1 d . . . . .
C4 C 0.9742(4) 1.4553(4) -0.3731(4) 0.0394(8) Uani 1 1 d . . . . .
H4 H 0.993429 1.551554 -0.344992 0.047 Uiso 1 1 calc R . . . .
C19 C 0.9621(3) 1.1539(3) 0.1338(3) 0.0296(6) Uani 1 1 d . . . . .
H19 H 0.882396 1.179449 0.092293 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6468(5) 1.1455(5) -0.4814(4) 0.0543(12) Uani 1 1 d . . . . .
H9A H 0.644466 1.048324 -0.505948 0.065 Uiso 1 1 calc R . . . .
H9B H 0.574293 1.145361 -0.561032 0.065 Uiso 1 1 calc R . . . .
C14 C 1.1046(4) 1.2071(3) 0.1446(4) 0.0307(6) Uani 1 1 d . . . . .
C5 C 0.8341(4) 1.3760(4) -0.4055(4) 0.0415(8) Uani 1 1 d . . . . .
H5 H 0.760372 1.419638 -0.398234 0.050 Uiso 1 1 calc R . . . .
C20 C 0.6815(4) 1.0579(4) 0.1625(4) 0.0361(7) Uani 1 1 d . . . . .
H20 H 0.681587 1.143500 0.162501 0.043 Uiso 1 1 calc R . . . .
C15 C 1.2242(4) 1.1688(4) 0.2055(5) 0.0443(9) Uani 1 1 d . . . . .
H15 H 1.317525 1.203154 0.209125 0.053 Uiso 1 1 calc R . . . .
C17 C 1.0624(4) 1.0249(4) 0.2522(4) 0.0384(8) Uani 1 1 d . . . . .
H17 H 1.048171 0.964693 0.289356 0.046 Uiso 1 1 calc R . . . .
C8 C 1.0535(5) 1.2481(4) -0.4281(4) 0.0413(8) Uani 1 1 d . . . . .
H8 H 1.126585 1.203936 -0.436737 0.050 Uiso 1 1 calc R . . . .
C7 C 0.9120(5) 1.1685(4) -0.4614(4) 0.0419(8) Uani 1 1 d . . . . .
H7 H 0.891551 1.071714 -0.492507 0.050 Uiso 1 1 calc R . . . .
C16 C 1.2032(4) 1.0787(5) 0.2612(5) 0.0486(10) Uani 1 1 d . . . . .
H16 H 1.283159 1.054458 0.304387 0.058 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 O4 2.415(3) 2_785 ?
Cd1 O1 2.363(3) 2_885 ?
Cd1 O1 2.411(3) . ?
Cd1 N1 2.318(3) . ?
Cd1 O2 2.516(3) . ?
Cd1 O3 2.421(3) 2_785 ?
Cd1 N4 2.304(3) 1_665 ?
Cd1 C10 2.753(4) 2_785 ?
O4 C10 1.253(5) . ?
O1 C1 1.272(4) . ?
N1 C13 1.316(5) . ?
N1 C11 1.374(5) . ?
O2 C1 1.254(4) . ?
O3 C10 1.255(5) . ?
N4 C22 1.316(4) . ?
N4 C21 1.384(4) . ?
N3 C22 1.357(4) . ?
N3 C18 1.428(4) . ?
N3 C20 1.383(4) . ?
N2 C13 1.356(4) . ?
N2 C12 1.388(5) . ?
N2 C14 1.428(4) . ?
C13 H13 0.9300 . ?
C6 C9 1.524(5) . ?
C6 C5 1.398(6) . ?
C6 C7 1.380(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.510(5) . ?
C2 C1 1.529(5) . ?
C22 H22 0.9300 . ?
C3 C4 1.394(5) . ?
C3 C8 1.393(6) . ?
C18 C19 1.396(4) . ?
C18 C17 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.357(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.360(5) . ?
C12 H12 0.9300 . ?
C10 C9 1.530(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(6) . ?
C19 H19 0.9300 . ?
C19 C14 1.397(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 C15 1.389(5) . ?
C5 H5 0.9300 . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.392(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.391(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.388(6) . ?
C7 H7 0.9300 . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O2 145.05(10) 2_785 . ?
O4 Cd1 O3 54.13(11) 2_785 2_785 ?
O4 Cd1 C10 27.07(11) 2_785 2_785 ?
O1 Cd1 O4 157.96(11) . 2_785 ?
O1 Cd1 O4 89.04(10) 2_885 2_785 ?
O1 Cd1 O1 71.64(10) 2_885 . ?
O1 Cd1 O2 52.96(9) . . ?
O1 Cd1 O2 124.60(9) 2_885 . ?
O1 Cd1 O3 142.93(10) 2_885 2_785 ?
O1 Cd1 O3 143.03(9) . 2_785 ?
O1 Cd1 C10 115.86(12) 2_885 2_785 ?
O1 Cd1 C10 164.58(10) . 2_785 ?
N1 Cd1 O4 86.04(11) . 2_785 ?
N1 Cd1 O1 81.90(11) . . ?
N1 Cd1 O1 84.99(11) . 2_885 ?
N1 Cd1 O2 87.70(11) . . ?
N1 Cd1 O3 88.06(11) . 2_785 ?
N1 Cd1 C10 85.32(11) . 2_785 ?
O2 Cd1 C10 118.11(12) . 2_785 ?
O3 Cd1 O2 91.34(10) 2_785 . ?
O3 Cd1 C10 27.12(11) 2_785 2_785 ?
N4 Cd1 O4 97.76(11) 1_665 2_785 ?
N4 Cd1 O1 96.79(11) 1_665 . ?
N4 Cd1 O1 102.65(11) 1_665 2_885 ?
N4 Cd1 N1 171.47(10) 1_665 . ?
N4 Cd1 O2 84.82(10) 1_665 . ?
N4 Cd1 O3 88.01(11) 1_665 2_785 ?
N4 Cd1 C10 94.58(10) 1_665 2_785 ?
C10 O4 Cd1 91.6(2) . 2_785 ?
Cd1 O1 Cd1 108.36(10) 2_885 . ?
C1 O1 Cd1 95.1(2) . . ?
C1 O1 Cd1 156.4(2) . 2_885 ?
C13 N1 Cd1 121.0(2) . . ?
C13 N1 C11 106.1(3) . . ?
C11 N1 Cd1 132.7(2) . . ?
C1 O2 Cd1 90.7(2) . . ?
C10 O3 Cd1 91.4(2) . 2_785 ?
C22 N4 Cd1 132.3(2) . 1_445 ?
C22 N4 C21 106.0(3) . . ?
C21 N4 Cd1 121.2(2) . 1_445 ?
C22 N3 C18 125.9(3) . . ?
C22 N3 C20 106.9(3) . . ?
C20 N3 C18 127.1(3) . . ?
C13 N2 C12 106.6(3) . . ?
C13 N2 C14 125.3(3) . . ?
C12 N2 C14 128.0(3) . . ?
N1 C13 N2 111.4(3) . . ?
N1 C13 H13 124.3 . . ?
N2 C13 H13 124.3 . . ?
C5 C6 C9 120.3(4) . . ?
C7 C6 C9 121.5(4) . . ?
C7 C6 C5 118.2(4) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C3 C2 C1 109.2(3) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
N4 C22 N3 111.4(3) . . ?
N4 C22 H22 124.3 . . ?
N3 C22 H22 124.3 . . ?
C4 C3 C2 120.5(4) . . ?
C8 C3 C2 121.4(4) . . ?
C8 C3 C4 118.1(3) . . ?
C19 C18 N3 119.2(3) . . ?
C17 C18 N3 119.4(3) . . ?
C17 C18 C19 121.4(3) . . ?
N1 C11 H11 125.1 . . ?
C12 C11 N1 109.9(3) . . ?
C12 C11 H11 125.1 . . ?
N4 C21 H21 125.3 . . ?
C20 C21 N4 109.5(3) . . ?
C20 C21 H21 125.3 . . ?
O1 C1 C2 119.1(3) . . ?
O2 C1 O1 121.0(3) . . ?
O2 C1 C2 119.8(3) . . ?
N2 C12 H12 127.0 . . ?
C11 C12 N2 106.0(3) . . ?
C11 C12 H12 127.0 . . ?
O4 C10 Cd1 61.3(2) . 2_785 ?
O4 C10 O3 122.6(3) . . ?
O4 C10 C9 118.7(4) . . ?
O3 C10 Cd1 61.5(2) . 2_785 ?
O3 C10 C9 118.7(4) . . ?
C9 C10 Cd1 173.7(3) . 2_785 ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C18 C19 H19 121.1 . . ?
C18 C19 C14 117.7(3) . . ?
C14 C19 H19 121.1 . . ?
C6 C9 C10 110.7(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C19 C14 N2 119.3(3) . . ?
C15 C14 N2 119.1(3) . . ?
C15 C14 C19 121.6(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
N3 C20 H20 126.9 . . ?
C21 C20 N3 106.2(3) . . ?
C21 C20 H20 126.9 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O4 C10 O3 5.6(4) 2_785 . . . ?
Cd1 O4 C10 C9 -172.8(3) 2_785 . . . ?
Cd1 O1 C1 O2 -179.9(4) 2_885 . . . ?
Cd1 O1 C1 O2 5.1(3) . . . . ?
Cd1 O1 C1 C2 3.4(8) 2_885 . . . ?
Cd1 O1 C1 C2 -171.6(3) . . . . ?
Cd1 N1 C13 N2 174.8(2) . . . . ?
Cd1 N1 C11 C12 -173.3(2) . . . . ?
Cd1 O2 C1 O1 -4.9(3) . . . . ?
Cd1 O2 C1 C2 171.8(3) . . . . ?
Cd1 O3 C10 O4 -5.6(4) 2_785 . . . ?
Cd1 O3 C10 C9 172.9(3) 2_785 . . . ?
Cd1 N4 C22 N3 172.1(2) 1_445 . . . ?
Cd1 N4 C21 C20 -173.3(3) 1_445 . . . ?
O4 C10 C9 C6 104.0(5) . . . . ?
N1 C11 C12 N2 -1.3(4) . . . . ?
O3 C10 C9 C6 -74.4(5) . . . . ?
N4 C21 C20 N3 0.2(4) . . . . ?
N3 C18 C19 C14 -177.9(3) . . . . ?
N3 C18 C17 C16 177.6(4) . . . . ?
N2 C14 C15 C16 179.2(4) . . . . ?
C13 N1 C11 C12 1.0(4) . . . . ?
C13 N2 C12 C11 1.1(4) . . . . ?
C13 N2 C14 C19 154.4(3) . . . . ?
C13 N2 C14 C15 -26.7(5) . . . . ?
C2 C3 C4 C5 -175.4(3) . . . . ?
C2 C3 C8 C7 175.8(3) . . . . ?
C22 N4 C21 C20 -0.2(4) . . . . ?
C22 N3 C18 C19 153.2(3) . . . . ?
C22 N3 C18 C17 -26.1(5) . . . . ?
C22 N3 C20 C21 -0.1(4) . . . . ?
C3 C2 C1 O1 101.4(4) . . . . ?
C3 C2 C1 O2 -75.4(4) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C3 C8 C7 C6 -0.3(6) . . . . ?
C18 N3 C22 N4 -179.6(3) . . . . ?
C18 N3 C20 C21 179.5(3) . . . . ?
C18 C19 C14 N2 179.3(3) . . . . ?
C18 C19 C14 C15 0.5(5) . . . . ?
C18 C17 C16 C15 0.1(7) . . . . ?
C11 N1 C13 N2 -0.3(4) . . . . ?
C21 N4 C22 N3 0.1(4) . . . . ?
C1 C2 C3 C4 79.7(4) . . . . ?
C1 C2 C3 C8 -97.4(4) . . . . ?
C12 N2 C13 N1 -0.5(4) . . . . ?
C12 N2 C14 C19 -28.7(5) . . . . ?
C12 N2 C14 C15 150.1(4) . . . . ?
C4 C3 C8 C7 -1.4(5) . . . . ?
C19 C18 C17 C16 -1.6(6) . . . . ?
C19 C14 C15 C16 -2.0(6) . . . . ?
C9 C6 C5 C4 178.6(4) . . . . ?
C9 C6 C7 C8 -178.2(4) . . . . ?
C14 N2 C13 N1 176.9(3) . . . . ?
C14 N2 C12 C11 -176.2(3) . . . . ?
C14 C15 C16 C17 1.7(7) . . . . ?
C5 C6 C9 C10 -56.6(6) . . . . ?
C5 C6 C7 C8 1.6(6) . . . . ?
C20 N3 C22 N4 0.0(4) . . . . ?
C20 N3 C18 C19 -26.3(5) . . . . ?
C20 N3 C18 C17 154.4(4) . . . . ?
C17 C18 C19 C14 1.3(5) . . . . ?
C8 C3 C4 C5 1.8(5) . . . . ?
C7 C6 C9 C10 123.2(4) . . . . ?
C7 C6 C5 C4 -1.2(6) . . . . ?

_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2124295'
loop_
_audit_author_name
_audit_author_address
'ZhangMeili baiyebaiqidong'
;Yanan University
China
;
_audit_update_record             
;
2021-11-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H40 N8 O10 Zn2'
_chemical_formula_weight         971.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.9711(4)
_cell_length_b                   38.293(2)
_cell_length_c                   13.9006(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.4690(10)
_cell_angle_gamma                90
_cell_volume                     4215.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5438
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      24.10

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   0.6628
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.208
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21799
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.063
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7706
_reflns_number_gt                5773
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0372P)²+2.3533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7706
_refine_ls_number_parameters     593
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37154(5) 0.52051(2) 0.25071(3) 0.04366(12) Uani 1 1 d . . . . .
Zn2 Zn 0.13770(6) 0.76967(2) 0.20044(3) 0.05061(13) Uani 1 1 d . U . . .
O1 O 0.5386(3) 0.50181(6) 0.35009(18) 0.0538(6) Uani 1 1 d . . . . .
O2 O 0.3598(3) 0.45807(6) 0.35235(19) 0.0641(7) Uani 1 1 d . . . . .
O3 O -0.0092(3) 0.82067(7) 0.18133(19) 0.0669(7) Uani 1 1 d . . . . .
O4 O -0.0533(4) 0.77825(7) 0.0801(2) 0.0916(9) Uani 1 1 d . U . . .
O5 O 0.4974(3) 0.55387(6) 0.17946(18) 0.0618(7) Uani 1 1 d . . . . .
O6 O 0.4691(3) 0.59541(7) 0.28540(19) 0.0668(7) Uani 1 1 d . . . . .
O7 O 0.2892(4) 0.71951(8) 0.1613(2) 0.0792(8) Uani 1 1 d . U . . .
O8 O 0.3317(5) 0.77090(8) 0.1095(2) 0.0955(8) Uani 1 1 d . U . . .
N8 N 0.2174(4) 0.99072(7) 0.36542(19) 0.0456(7) Uani 1 1 d . . . . .
O9 O 0.3790(4) 0.39079(8) 0.2557(2) 0.0680(8) Uani 1 1 d D . . . .
H9D H 0.442(5) 0.3742(9) 0.280(3) 0.092(17) Uiso 1 1 d D . . . .
H9C H 0.403(6) 0.4108(7) 0.281(3) 0.12(2) Uiso 1 1 d D . . . .
O10 O 0.3575(4) 0.66561(11) 0.3058(2) 0.0859(10) Uani 1 1 d D . . . .
H10B H 0.406(5) 0.6461(6) 0.299(3) 0.094(17) Uiso 1 1 d D . . . .
H10A H 0.355(6) 0.6747(12) 0.2500(17) 0.11(2) Uiso 1 1 d D . . . .
N1 N 0.1651(3) 0.53768(7) 0.30634(19) 0.0436(6) Uani 1 1 d . . . . .
N2 N -0.0167(3) 0.57132(7) 0.37018(19) 0.0412(6) Uani 1 1 d . . . . .
N3 N -0.1291(3) 0.69566(7) 0.34913(19) 0.0422(6) Uani 1 1 d . . . . .
N4 N -0.0264(3) 0.73818(7) 0.2665(2) 0.0464(7) Uani 1 1 d . . . . .
N5 N 0.2800(3) 0.78848(7) 0.32062(19) 0.0439(7) Uani 1 1 d . . . . .
N6 N 0.4018(3) 0.82490(6) 0.42941(17) 0.0367(6) Uani 1 1 d . . . . .
N7 N 0.3442(3) 0.95054(6) 0.46033(18) 0.0392(6) Uani 1 1 d . . . . .
C1 C -0.0909(5) 0.80785(9) 0.1096(3) 0.0563(10) Uani 1 1 d . . . . .
C2 C 0.7377(5) 0.32665(9) 0.4450(3) 0.0626(11) Uani 1 1 d . . . . .
H2A H 0.719394 0.327982 0.512705 0.075 Uiso 1 1 calc R U . . .
H2AB H 0.839347 0.313053 0.440923 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7654(4) 0.36272(9) 0.4090(3) 0.0493(9) Uani 1 1 d . . . . .
C4 C 0.8583(5) 0.36867(12) 0.3330(3) 0.0706(12) Uani 1 1 d . . . . .
H4 H 0.910946 0.350035 0.305666 0.085 Uiso 1 1 calc R U . . .
C5 C 0.8747(6) 0.40211(14) 0.2964(4) 0.0861(14) Uani 1 1 d . . . . .
H5 H 0.936884 0.405771 0.244616 0.103 Uiso 1 1 calc R U . . .
C6 C 0.7984(5) 0.42979(11) 0.3372(3) 0.0717(12) Uani 1 1 d . . . . .
H6 H 0.809162 0.452159 0.312624 0.086 Uiso 1 1 calc R U . . .
C7 C 0.7063(4) 0.42475(8) 0.4141(2) 0.0469(8) Uani 1 1 d . . . . .
C8 C 0.6911(4) 0.39119(8) 0.4488(2) 0.0431(8) Uani 1 1 d . . . . .
H8 H 0.628882 0.387611 0.500672 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6176(5) 0.45498(9) 0.4574(3) 0.0578(10) Uani 1 1 d . . . . .
H9A H 0.557690 0.446489 0.509687 0.069 Uiso 1 1 calc R U . . .
H9AB H 0.700666 0.471905 0.484058 0.069 Uiso 1 1 calc R U . . .
C10 C 0.4942(5) 0.47245(8) 0.3818(2) 0.0478(8) Uani 1 1 d . . . . .
C11 C 0.5302(4) 0.58355(9) 0.2151(2) 0.0438(8) Uani 1 1 d . . . . .
C12 C 0.6515(4) 0.60572(9) 0.1655(3) 0.0507(9) Uani 1 1 d . . . . .
H12A H 0.716654 0.620029 0.213707 0.061 Uiso 1 1 calc R U . . .
H12B H 0.729609 0.590504 0.136899 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5661(4) 0.62914(8) 0.0878(2) 0.0396(7) Uani 1 1 d . . . . .
C14 C 0.4868(4) 0.61548(9) 0.0017(2) 0.0495(9) Uani 1 1 d . . . . .
H14 H 0.483476 0.591454 -0.008151 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4135(5) 0.63749(11) -0.0687(3) 0.0580(10) Uani 1 1 d . . . . .
H15 H 0.362321 0.628264 -0.126591 0.070 Uiso 1 1 calc R U . . .
C16 C 0.4146(5) 0.67321(10) -0.0546(2) 0.0571(10) Uani 1 1 d . . . . .
H16 H 0.363434 0.687762 -0.102887 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4910(4) 0.68748(9) 0.0303(2) 0.0472(8) Uani 1 1 d . . . . .
C18 C 0.5672(4) 0.66495(8) 0.1001(2) 0.0427(8) Uani 1 1 d . . . . .
H18 H 0.620920 0.674266 0.157201 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4927(5) 0.72624(9) 0.0481(3) 0.0633(10) Uani 1 1 d . . . . .
H19A H 0.474007 0.738096 -0.013846 0.076 Uiso 1 1 calc R U . . .
H19B H 0.603979 0.732838 0.078101 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3634(5) 0.73893(11) 0.1111(3) 0.0629(9) Uani 1 1 d . U . . .
C21 C 0.1337(4) 0.56937(8) 0.3359(2) 0.0371(7) Uani 1 1 d . . . . .
H21 H 0.207001 0.588169 0.333350 0.045 Uiso 1 1 calc R U . . .
C22 C 0.0265(5) 0.51839(10) 0.3233(3) 0.0712(12) Uani 1 1 d . . . . .
H22 H 0.012449 0.494719 0.309736 0.085 Uiso 1 1 calc R U . . .
C23 C -0.0853(5) 0.53845(10) 0.3620(3) 0.0695(12) Uani 1 1 d . . . . .
H23 H -0.189288 0.531519 0.379831 0.083 Uiso 1 1 calc R U . . .
C24 C -0.0894(4) 0.60188(8) 0.4078(2) 0.0395(7) Uani 1 1 d . . . . .
C25 C -0.0683(4) 0.63350(8) 0.3631(2) 0.0371(7) Uani 1 1 d . . . . .
H25 H -0.005253 0.635037 0.310890 0.045 Uiso 1 1 calc R U . . .
C26 C -0.1432(4) 0.66293(8) 0.3976(2) 0.0406(7) Uani 1 1 d . . . . .
C27 C -0.2343(4) 0.66093(10) 0.4762(3) 0.0555(9) Uani 1 1 d . . . . .
H27 H -0.282760 0.680848 0.499562 0.067 Uiso 1 1 calc R U . . .
C28 C -0.2524(5) 0.62908(11) 0.5192(3) 0.0602(10) Uani 1 1 d . . . . .
H28 H -0.313876 0.627620 0.572138 0.072 Uiso 1 1 calc R U . . .
C29 C -0.1815(4) 0.59916(10) 0.4858(2) 0.0524(9) Uani 1 1 d . . . . .
H29 H -0.195379 0.577694 0.515183 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0046(4) 0.70754(8) 0.3085(2) 0.0432(8) Uani 1 1 d . . . . .
H30 H 0.106588 0.695678 0.309753 0.052 Uiso 1 1 calc R U . . .
C31 C -0.1891(5) 0.74587(9) 0.2813(3) 0.0555(9) Uani 1 1 d . . . . .
H31 H -0.246416 0.766031 0.259606 0.067 Uiso 1 1 calc R U . . .
C32 C -0.2544(5) 0.72030(9) 0.3316(3) 0.0561(10) Uani 1 1 d . . . . .
H32 H -0.362395 0.719417 0.350698 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3542(4) 0.76977(8) 0.3985(3) 0.0502(9) Uani 1 1 d . . . . .
H33 H 0.353200 0.745563 0.403755 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3110(4) 0.82142(8) 0.3423(2) 0.0424(8) Uani 1 1 d . . . . .
H34 H 0.274739 0.840044 0.302262 0.051 Uiso 1 1 calc R U . . .
C35 C 0.4281(4) 0.79154(8) 0.4656(3) 0.0507(9) Uani 1 1 d . . . . .
H35 H 0.485993 0.785396 0.524989 0.061 Uiso 1 1 calc R U . . .
C36 C 0.4529(4) 0.85677(7) 0.4773(2) 0.0327(7) Uani 1 1 d . . . . .
C37 C 0.3787(4) 0.88787(7) 0.4438(2) 0.0346(7) Uani 1 1 d . . . . .
H37 H 0.297841 0.888073 0.390065 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4266(4) 0.91851(8) 0.4914(2) 0.0355(7) Uani 1 1 d . . . . .
C39 C 0.5461(4) 0.91859(8) 0.5718(2) 0.0421(8) Uani 1 1 d . . . . .
H39 H 0.578535 0.939393 0.602991 0.050 Uiso 1 1 calc R U . . .
C40 C 0.6161(4) 0.88731(9) 0.6047(2) 0.0443(8) Uani 1 1 d . . . . .
H40 H 0.695469 0.887068 0.659075 0.053 Uiso 1 1 calc R U . . .
C41 C 0.5703(4) 0.85633(8) 0.5582(2) 0.0404(7) Uani 1 1 d . . . . .
H41 H 0.618073 0.835359 0.581170 0.048 Uiso 1 1 calc R U . . .
C42 C 0.2938(5) 0.97660(8) 0.5192(2) 0.0538(9) Uani 1 1 d . . . . .
H42 H 0.309933 0.977183 0.586495 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2943(4) 0.96029(8) 0.3686(2) 0.0449(8) Uani 1 1 d . . . . .
H43 H 0.311920 0.947176 0.314354 0.054 Uiso 1 1 calc R U . . .
C44 C 0.2171(5) 1.00094(9) 0.4604(3) 0.0542(9) Uani 1 1 d . . . . .
H44 H 0.170621 1.021582 0.480693 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.944(2) . ?
Zn1 O5 1.960(2) . ?
Zn1 N1 2.007(3) . ?
Zn1 N8 2.038(3) 2_545 ?
Zn2 N5 2.042(3) . ?
Zn2 N4 2.069(3) . ?
Zn2 O8 2.105(3) . ?
Zn2 O4 2.156(3) . ?
Zn2 O3 2.277(3) . ?
Zn2 O7 2.365(3) . ?
Zn2 C1 2.556(4) . ?
Zn2 C20 2.582(4) . ?
O1 C10 1.272(4) . ?
O2 C10 1.233(4) . ?
O3 C1 1.230(4) . ?
O4 C1 1.253(4) . ?
O5 C11 1.255(4) . ?
O6 C11 1.228(4) . ?
O7 C20 1.217(5) . ?
O8 C20 1.250(5) . ?
N8 C43 1.315(4) . ?
N8 C44 1.377(4) . ?
O9 H9D 0.851(18) . ?
O9 H9C 0.855(18) . ?
O10 H10B 0.850(9) . ?
O10 H10A 0.847(9) . ?
N1 C21 1.314(4) . ?
N1 C22 1.371(4) . ?
N2 C21 1.341(4) . ?
N2 C23 1.372(4) . ?
N2 C24 1.430(4) . ?
N3 C30 1.340(4) . ?
N3 C32 1.375(4) . ?
N3 C26 1.433(4) . ?
N4 C30 1.321(4) . ?
N4 C31 1.368(4) . ?
N5 C34 1.314(4) . ?
N5 C33 1.375(4) . ?
N6 C34 1.346(4) . ?
N6 C35 1.380(4) . ?
N6 C36 1.427(4) . ?
N7 C43 1.345(4) . ?
N7 C42 1.379(4) . ?
N7 C38 1.435(4) . ?
C1 C2 1.505(5) 2 ?
C2 C3 1.494(5) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
C3 C4 1.376(5) . ?
C3 C8 1.386(5) . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(4) . ?
C7 C9 1.516(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.511(5) . ?
C9 H9A 0.9700 . ?
C9 H9AB 0.9700 . ?
C11 C12 1.510(5) . ?
C12 C13 1.506(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.382(4) . ?
C13 C14 1.391(5) . ?
C14 C15 1.371(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(5) . ?
C17 C19 1.505(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.507(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21 0.9300 . ?
C22 C23 1.335(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.380(4) . ?
C24 C29 1.381(4) . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(4) . ?
C27 C28 1.374(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.342(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C35 1.336(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.380(4) . ?
C36 C37 1.387(4) . ?
C37 C38 1.380(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(4) . ?
C39 C40 1.377(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C44 1.341(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 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 Zn1 O5 104.50(11) . . ?
O1 Zn1 N1 111.89(11) . . ?
O5 Zn1 N1 118.02(11) . . ?
O1 Zn1 N8 120.41(10) . 2_545 ?
O5 Zn1 N8 96.70(11) . 2_545 ?
N1 Zn1 N8 105.15(11) . 2_545 ?
N5 Zn2 N4 99.39(11) . . ?
N5 Zn2 O8 96.05(13) . . ?
N4 Zn2 O8 145.46(11) . . ?
N5 Zn2 O4 149.24(11) . . ?
N4 Zn2 O4 90.37(13) . . ?
O8 Zn2 O4 91.90(14) . . ?
N5 Zn2 O3 91.37(10) . . ?
N4 Zn2 O3 102.06(11) . . ?
O8 Zn2 O3 108.28(11) . . ?
O4 Zn2 O3 57.98(10) . . ?
N5 Zn2 O7 102.94(11) . . ?
N4 Zn2 O7 89.64(10) . . ?
O8 Zn2 O7 56.72(11) . . ?
O4 Zn2 O7 106.24(11) . . ?
O3 Zn2 O7 159.87(11) . . ?
N5 Zn2 C1 120.11(11) . . ?
N4 Zn2 C1 95.82(12) . . ?
O8 Zn2 C1 102.80(12) . . ?
O4 Zn2 C1 29.29(11) . . ?
O3 Zn2 C1 28.74(10) . . ?
O7 Zn2 C1 134.83(12) . . ?
N5 Zn2 C20 101.62(12) . . ?
N4 Zn2 C20 117.23(12) . . ?
O8 Zn2 C20 28.69(12) . . ?
O4 Zn2 C20 99.56(13) . . ?
O3 Zn2 C20 135.39(12) . . ?
O7 Zn2 C20 28.05(11) . . ?
C1 Zn2 C20 121.32(12) . . ?
C10 O1 Zn1 112.1(2) . . ?
C1 O3 Zn2 88.3(2) . . ?
C1 O4 Zn2 93.3(2) . . ?
C11 O5 Zn1 119.1(2) . . ?
C20 O7 Zn2 85.9(3) . . ?
C20 O8 Zn2 97.3(3) . . ?
C43 N8 C44 105.7(3) . . ?
C43 N8 Zn1 129.9(2) . 2 ?
C44 N8 Zn1 124.2(2) . 2 ?
H9D O9 H9C 114(5) . . ?
H10B O10 H10A 103(5) . . ?
C21 N1 C22 105.0(3) . . ?
C21 N1 Zn1 128.0(2) . . ?
C22 N1 Zn1 127.0(2) . . ?
C21 N2 C23 106.5(3) . . ?
C21 N2 C24 126.2(3) . . ?
C23 N2 C24 127.3(3) . . ?
C30 N3 C32 106.7(3) . . ?
C30 N3 C26 127.1(3) . . ?
C32 N3 C26 126.1(3) . . ?
C30 N4 C31 104.9(3) . . ?
C30 N4 Zn2 128.1(2) . . ?
C31 N4 Zn2 126.8(2) . . ?
C34 N5 C33 105.5(3) . . ?
C34 N5 Zn2 126.8(2) . . ?
C33 N5 Zn2 127.6(2) . . ?
C34 N6 C35 106.3(3) . . ?
C34 N6 C36 126.9(2) . . ?
C35 N6 C36 126.7(3) . . ?
C43 N7 C42 106.7(3) . . ?
C43 N7 C38 126.8(3) . . ?
C42 N7 C38 126.4(3) . . ?
O3 C1 O4 120.1(4) . . ?
O3 C1 C2 121.9(3) . 2 ?
O4 C1 C2 118.0(3) . 2 ?
O3 C1 Zn2 62.9(2) . . ?
O4 C1 Zn2 57.36(19) . . ?
C2 C1 Zn2 173.5(3) 2 . ?
C3 C2 C1 114.2(3) . 2_545 ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 2_545 . ?
C3 C2 H2AB 108.7 . . ?
C1 C2 H2AB 108.7 2_545 . ?
H2A C2 H2AB 107.6 . . ?
C4 C3 C8 117.9(3) . . ?
C4 C3 C2 121.5(4) . . ?
C8 C3 C2 120.5(3) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.5(3) . . ?
C6 C7 C9 121.0(3) . . ?
C8 C7 C9 120.5(3) . . ?
C7 C8 C3 122.2(3) . . ?
C7 C8 H8 118.9 . . ?
C3 C8 H8 118.9 . . ?
C10 C9 C7 111.0(3) . . ?
C10 C9 H9A 109.4 . . ?
C7 C9 H9A 109.4 . . ?
C10 C9 H9AB 109.4 . . ?
C7 C9 H9AB 109.4 . . ?
H9A C9 H9AB 108.0 . . ?
O2 C10 O1 123.0(3) . . ?
O2 C10 C9 120.4(3) . . ?
O1 C10 C9 116.6(3) . . ?
O6 C11 O5 124.4(3) . . ?
O6 C11 C12 119.2(3) . . ?
O5 C11 C12 116.4(3) . . ?
C13 C12 C11 113.7(3) . . ?
C13 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C18 C13 C14 118.4(3) . . ?
C18 C13 C12 120.4(3) . . ?
C14 C13 C12 121.2(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 118.0(3) . . ?
C16 C17 C19 121.7(3) . . ?
C18 C17 C19 120.3(3) . . ?
C13 C18 C17 122.4(3) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C17 C19 C20 114.8(3) . . ?
C17 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C17 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
O7 C20 O8 119.9(4) . . ?
O7 C20 C19 123.0(4) . . ?
O8 C20 C19 117.1(4) . . ?
O7 C20 Zn2 66.0(2) . . ?
O8 C20 Zn2 54.0(2) . . ?
C19 C20 Zn2 170.4(3) . . ?
N1 C21 N2 111.8(3) . . ?
N1 C21 H21 124.1 . . ?
N2 C21 H21 124.1 . . ?
C23 C22 N1 110.3(3) . . ?
C23 C22 H22 124.9 . . ?
N1 C22 H22 124.9 . . ?
C22 C23 N2 106.4(3) . . ?
C22 C23 H23 126.8 . . ?
N2 C23 H23 126.8 . . ?
C25 C24 C29 121.5(3) . . ?
C25 C24 N2 118.6(3) . . ?
C29 C24 N2 119.9(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 N3 119.7(3) . . ?
C25 C26 N3 119.3(3) . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 121.5(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C28 118.4(3) . . ?
C24 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N4 C30 N3 111.7(3) . . ?
N4 C30 H30 124.2 . . ?
N3 C30 H30 124.2 . . ?
C32 C31 N4 110.6(3) . . ?
C32 C31 H31 124.7 . . ?
N4 C31 H31 124.7 . . ?
C31 C32 N3 106.1(3) . . ?
C31 C32 H32 127.0 . . ?
N3 C32 H32 127.0 . . ?
C35 C33 N5 109.9(3) . . ?
C35 C33 H33 125.0 . . ?
N5 C33 H33 125.0 . . ?
N5 C34 N6 111.7(3) . . ?
N5 C34 H34 124.2 . . ?
N6 C34 H34 124.2 . . ?
C33 C35 N6 106.6(3) . . ?
C33 C35 H35 126.7 . . ?
N6 C35 H35 126.7 . . ?
C41 C36 C37 120.6(3) . . ?
C41 C36 N6 120.1(3) . . ?
C37 C36 N6 119.3(3) . . ?
C38 C37 C36 119.0(3) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 121.1(3) . . ?
C37 C38 N7 119.3(3) . . ?
C39 C38 N7 119.4(3) . . ?
C40 C39 C38 118.8(3) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 121.1(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C36 C41 C40 119.4(3) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C44 C42 N7 106.5(3) . . ?
C44 C42 H42 126.7 . . ?
N7 C42 H42 126.7 . . ?
N8 C43 N7 111.4(3) . . ?
N8 C43 H43 124.3 . . ?
N7 C43 H43 124.3 . . ?
C42 C44 N8 109.7(3) . . ?
C42 C44 H44 125.2 . . ?
N8 C44 H44 125.2 . . ?

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
Zn2 O3 C1 O4 -4.7(4) . . . . ?
Zn2 O3 C1 C2 175.0(3) . . . 2 ?
Zn2 O4 C1 O3 5.0(4) . . . . ?
Zn2 O4 C1 C2 -174.7(3) . . . 2 ?
C1 C2 C3 C4 -85.1(5) 2_545 . . . ?
C1 C2 C3 C8 92.0(4) 2_545 . . . ?
C8 C3 C4 C5 -1.0(6) . . . . ?
C2 C3 C4 C5 176.1(4) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C8 -0.5(6) . . . . ?
C5 C6 C7 C9 -178.1(4) . . . . ?
C6 C7 C8 C3 0.1(5) . . . . ?
C9 C7 C8 C3 177.7(3) . . . . ?
C4 C3 C8 C7 0.6(5) . . . . ?
C2 C3 C8 C7 -176.5(3) . . . . ?
C6 C7 C9 C10 58.0(5) . . . . ?
C8 C7 C9 C10 -119.5(3) . . . . ?
Zn1 O1 C10 O2 -0.4(4) . . . . ?
Zn1 O1 C10 C9 178.2(2) . . . . ?
C7 C9 C10 O2 73.6(4) . . . . ?
C7 C9 C10 O1 -105.0(4) . . . . ?
Zn1 O5 C11 O6 -10.9(5) . . . . ?
Zn1 O5 C11 C12 170.1(2) . . . . ?
O6 C11 C12 C13 -87.7(4) . . . . ?
O5 C11 C12 C13 91.4(4) . . . . ?
C11 C12 C13 C18 111.8(4) . . . . ?
C11 C12 C13 C14 -69.2(4) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
C12 C13 C14 C15 -178.5(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C15 C16 C17 C19 -179.4(3) . . . . ?
C14 C13 C18 C17 0.6(5) . . . . ?
C12 C13 C18 C17 179.7(3) . . . . ?
C16 C17 C18 C13 -1.2(5) . . . . ?
C19 C17 C18 C13 178.8(3) . . . . ?
C16 C17 C19 C20 100.4(4) . . . . ?
C18 C17 C19 C20 -79.5(4) . . . . ?
Zn2 O7 C20 O8 2.8(4) . . . . ?
Zn2 O7 C20 C19 -176.3(4) . . . . ?
Zn2 O8 C20 O7 -3.1(5) . . . . ?
Zn2 O8 C20 C19 176.0(3) . . . . ?
C17 C19 C20 O7 15.7(6) . . . . ?
C17 C19 C20 O8 -163.4(4) . . . . ?
C22 N1 C21 N2 -0.2(4) . . . . ?
Zn1 N1 C21 N2 -179.2(2) . . . . ?
C23 N2 C21 N1 0.2(4) . . . . ?
C24 N2 C21 N1 -179.9(3) . . . . ?
C21 N1 C22 C23 0.2(5) . . . . ?
Zn1 N1 C22 C23 179.2(3) . . . . ?
N1 C22 C23 N2 -0.1(5) . . . . ?
C21 N2 C23 C22 0.0(4) . . . . ?
C24 N2 C23 C22 -180.0(3) . . . . ?
C21 N2 C24 C25 38.7(4) . . . . ?
C23 N2 C24 C25 -141.3(4) . . . . ?
C21 N2 C24 C29 -142.7(3) . . . . ?
C23 N2 C24 C29 37.3(5) . . . . ?
C29 C24 C25 C26 -0.5(5) . . . . ?
N2 C24 C25 C26 178.0(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C24 C25 C26 N3 -177.1(3) . . . . ?
C30 N3 C26 C27 145.0(3) . . . . ?
C32 N3 C26 C27 -38.2(5) . . . . ?
C30 N3 C26 C25 -36.7(5) . . . . ?
C32 N3 C26 C25 140.1(3) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
N3 C26 C27 C28 177.3(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C25 C24 C29 C28 -0.4(5) . . . . ?
N2 C24 C29 C28 -178.9(3) . . . . ?
C27 C28 C29 C24 0.6(6) . . . . ?
C31 N4 C30 N3 -0.2(4) . . . . ?
Zn2 N4 C30 N3 176.0(2) . . . . ?
C32 N3 C30 N4 0.2(4) . . . . ?
C26 N3 C30 N4 177.5(3) . . . . ?
C30 N4 C31 C32 0.1(4) . . . . ?
Zn2 N4 C31 C32 -176.2(2) . . . . ?
N4 C31 C32 N3 0.0(4) . . . . ?
C30 N3 C32 C31 -0.1(4) . . . . ?
C26 N3 C32 C31 -177.5(3) . . . . ?
C34 N5 C33 C35 0.1(4) . . . . ?
Zn2 N5 C33 C35 -176.1(2) . . . . ?
C33 N5 C34 N6 0.3(4) . . . . ?
Zn2 N5 C34 N6 176.6(2) . . . . ?
C35 N6 C34 N5 -0.6(4) . . . . ?
C36 N6 C34 N5 -177.6(3) . . . . ?
N5 C33 C35 N6 -0.5(4) . . . . ?
C34 N6 C35 C33 0.7(4) . . . . ?
C36 N6 C35 C33 177.6(3) . . . . ?
C34 N6 C36 C41 -168.5(3) . . . . ?
C35 N6 C36 C41 15.2(5) . . . . ?
C34 N6 C36 C37 13.9(5) . . . . ?
C35 N6 C36 C37 -162.4(3) . . . . ?
C41 C36 C37 C38 1.3(4) . . . . ?
N6 C36 C37 C38 178.9(3) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C36 C37 C38 N7 -176.8(3) . . . . ?
C43 N7 C38 C37 -38.2(5) . . . . ?
C42 N7 C38 C37 138.6(3) . . . . ?
C43 N7 C38 C39 145.3(3) . . . . ?
C42 N7 C38 C39 -38.0(5) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
N7 C38 C39 C40 175.8(3) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C37 C36 C41 C40 -1.3(5) . . . . ?
N6 C36 C41 C40 -178.8(3) . . . . ?
C39 C40 C41 C36 0.2(5) . . . . ?
C43 N7 C42 C44 -0.4(4) . . . . ?
C38 N7 C42 C44 -177.7(3) . . . . ?
C44 N8 C43 N7 -0.4(4) . . . . ?
Zn1 N8 C43 N7 175.4(2) 2 . . . ?
C42 N7 C43 N8 0.5(4) . . . . ?
C38 N7 C43 N8 177.8(3) . . . . ?
N7 C42 C44 N8 0.2(4) . . . . ?
C43 N8 C44 C42 0.1(4) . . . . ?
Zn1 N8 C44 C42 -176.0(3) 2 . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.054

