# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2183579'
loop_
_audit_author_name
_audit_author_address
'Yuan-Chun He'
;Qufu Normal University
China
;
_audit_update_record             
;
2022-07-03 deposited with the CCDC.	2022-09-13 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         'C14 H13 N O7 Zn'
_chemical_formula_sum            'C14 H13 N O7 Zn'
_chemical_formula_weight         372.62

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      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                   7.6215(3)
_cell_length_b                   9.4093(3)
_cell_length_c                   11.0937(4)
_cell_angle_alpha                78.3430(10)
_cell_angle_beta                 82.5710(10)
_cell_angle_gamma                66.4520(10)
_cell_volume                     713.22(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2054
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      26.90

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.760
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13320
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2607
_reflns_number_gt                2466
_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 APEX3'
_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)+(0.0201P)²+0.4097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         2607
_refine_ls_number_parameters     220
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.66455(3) 0.90740(2) 0.90257(2) 0.02178(7) Uani 1 1 d . . . . .
C1 C 0.3270(2) 0.80906(18) 0.99833(15) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.3980(2) 0.69043(19) 0.91263(15) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.5845(2) 0.64818(18) 0.85022(15) 0.0222(3) Uani 1 1 d . . . . .
C4 C 0.5142(3) 0.4618(2) 0.76379(17) 0.0319(4) Uani 1 1 d . . . . .
H4 H 0.554545 0.384818 0.713969 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3409(3) 0.4983(2) 0.82447(18) 0.0342(4) Uani 1 1 d . . . . .
H5 H 0.262079 0.446594 0.817401 0.041 Uiso 1 1 calc R U . . .
C6 C 0.2816(3) 0.6152(2) 0.89817(17) 0.0288(4) Uani 1 1 d . . . . .
H6 H 0.160688 0.642911 0.938396 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8165(3) 0.4994(2) 0.70260(16) 0.0304(4) Uani 1 1 d . . . . .
H7A H 0.845912 0.405275 0.667785 0.037 Uiso 1 1 calc R U . . .
H7B H 0.917014 0.478645 0.756964 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8124(3) 0.6337(2) 0.59964(15) 0.0270(4) Uani 1 1 d . . . . .
C9 C 0.9555(3) 0.6926(2) 0.58521(17) 0.0343(4) Uani 1 1 d . . . . .
H9 H 1.052530 0.651138 0.640442 0.041 Uiso 1 1 calc R U . . .
C10 C 0.9553(3) 0.8126(2) 0.48943(18) 0.0365(4) Uani 1 1 d . . . . .
H10 H 1.052295 0.850786 0.480403 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8109(3) 0.8757(2) 0.40709(16) 0.0310(4) Uani 1 1 d . . . . .
H11 H 0.811389 0.955859 0.342518 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6653(2) 0.8192(2) 0.42103(15) 0.0253(4) Uani 1 1 d . . . . .
C13 C 0.6669(3) 0.6988(2) 0.51782(15) 0.0275(4) Uani 1 1 d . . . . .
H13 H 0.568975 0.661460 0.527726 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5048(2) 0.8874(2) 0.33419(15) 0.0250(4) Uani 1 1 d . . . . .
N1 N 0.6311(2) 0.53603(16) 0.77439(12) 0.0254(3) Uani 1 1 d . . . . .
O1 O 0.43126(15) 0.88172(13) 1.01287(10) 0.0213(2) Uani 1 1 d . . . . .
O2 O 0.16867(17) 0.83105(16) 1.05457(12) 0.0343(3) Uani 1 1 d . . . . .
O3 O 0.71163(17) 0.69864(14) 0.85685(11) 0.0282(3) Uani 1 1 d . . . . .
O4 O 0.35613(19) 0.86199(17) 0.36545(12) 0.0375(3) Uani 1 1 d . . . . .
O5 O 0.53434(17) 0.96667(15) 0.23126(11) 0.0298(3) Uani 1 1 d . . . . .
O1W O 0.89129(18) 0.94812(16) 0.80316(12) 0.0305(3) Uani 1 1 d D . . . .
H1B H 0.896(3) 1.018(2) 0.8445(18) 0.046 Uiso 1 1 d D U . . .
H1A H 0.833(3) 1.007(2) 0.7354(14) 0.046 Uiso 1 1 d D U . . .
O2W O 0.82506(17) 0.80065(15) 1.06727(12) 0.0273(3) Uani 1 1 d D . . . .
H2B H 0.749(3) 0.847(2) 1.1275(15) 0.041 Uiso 1 1 d D U . . .
H2A H 0.9363(19) 0.811(3) 1.062(2) 0.041 Uiso 1 1 d D 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 O3 2.0091(12) . ?
Zn1 O1W 2.0531(13) . ?
Zn1 O5 2.0837(12) 2_676 ?
Zn1 O1 2.0924(11) . ?
Zn1 O2W 2.1676(12) . ?
Zn1 O1 2.1835(11) 2_677 ?
C1 O2 1.244(2) . ?
C1 O1 1.2790(19) . ?
C1 C2 1.502(2) . ?
C2 C6 1.378(2) . ?
C2 C3 1.436(2) . ?
C3 O3 1.253(2) . ?
C3 N1 1.389(2) . ?
C4 C5 1.348(3) . ?
C4 N1 1.361(2) . ?
C5 C6 1.398(3) . ?
C7 N1 1.477(2) . ?
C7 C8 1.516(2) . ?
C8 C13 1.387(2) . ?
C8 C9 1.387(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.390(3) . ?
C12 C13 1.392(2) . ?
C12 C14 1.505(2) . ?
C14 O4 1.242(2) . ?
C14 O5 1.279(2) . ?

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 Zn1 O1W 98.93(5) . . ?
O3 Zn1 O5 93.57(5) . 2_676 ?
O1W Zn1 O5 95.86(5) . 2_676 ?
O3 Zn1 O1 86.06(5) . . ?
O1W Zn1 O1 174.81(5) . . ?
O5 Zn1 O1 85.21(5) 2_676 . ?
O3 Zn1 O2W 93.11(5) . . ?
O1W Zn1 O2W 92.48(5) . . ?
O5 Zn1 O2W 168.38(5) 2_676 . ?
O1 Zn1 O2W 85.77(4) . . ?
O3 Zn1 O1 166.30(5) . 2_677 ?
O1W Zn1 O1 94.27(5) . 2_677 ?
O5 Zn1 O1 88.70(5) 2_676 2_677 ?
O1 Zn1 O1 80.66(4) . 2_677 ?
O2W Zn1 O1 82.61(4) . 2_677 ?
O2 C1 O1 122.25(15) . . ?
O2 C1 C2 118.19(14) . . ?
O1 C1 C2 119.55(14) . . ?
C6 C2 C3 119.28(15) . . ?
C6 C2 C1 118.12(15) . . ?
C3 C2 C1 122.54(14) . . ?
O3 C3 N1 115.83(15) . . ?
O3 C3 C2 127.99(15) . . ?
N1 C3 C2 116.18(15) . . ?
C5 C4 N1 120.95(16) . . ?
C4 C5 C6 118.87(17) . . ?
C2 C6 C5 121.56(18) . . ?
N1 C7 C8 111.45(14) . . ?
C13 C8 C9 118.92(17) . . ?
C13 C8 C7 120.67(17) . . ?
C9 C8 C7 120.41(16) . . ?
C10 C9 C8 120.69(17) . . ?
C11 C10 C9 120.13(18) . . ?
C10 C11 C12 119.92(17) . . ?
C11 C12 C13 119.42(16) . . ?
C11 C12 C14 121.12(16) . . ?
C13 C12 C14 119.46(15) . . ?
C8 C13 C12 120.91(17) . . ?
O4 C14 O5 124.70(16) . . ?
O4 C14 C12 118.90(15) . . ?
O5 C14 C12 116.39(15) . . ?
C4 N1 C3 123.05(16) . . ?
C4 N1 C7 120.01(15) . . ?
C3 N1 C7 116.94(14) . . ?
C1 O1 Zn1 129.23(10) . . ?
C1 O1 Zn1 125.80(10) . 2_677 ?
Zn1 O1 Zn1 99.34(4) . 2_677 ?
C3 O3 Zn1 125.24(11) . . ?
C14 O5 Zn1 126.27(11) . 2_676 ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2183581'
loop_
_audit_author_name
_audit_author_address
'Yuan-Chun He'
;Qufu Normal University
China
;
_audit_update_record             
;
2022-07-03 deposited with the CCDC.	2022-09-13 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         'C38 H26 N4 O10 Zn2'
_chemical_formula_sum            'C38 H26 N4 O10 Zn2'
_chemical_formula_weight         829.37

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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

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

_cell_length_a                   22.8351(4)
_cell_length_b                   15.4202(3)
_cell_length_c                   9.6337(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3392.24(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.483
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33561
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.000
_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             4211
_reflns_number_gt                3152
_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 APEX3'
_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)+(0.0266P)²+1.9404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4211
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Zn1 Zn 0.56540(2) 0.250000 0.750000 0.02242(8) Uani 1 2 d S T P . .
Zn2 Zn 0.12028(2) 0.250000 0.750000 0.02413(8) Uani 1 2 d S T P . .
C1 C 0.54151(7) 0.31009(11) 0.45749(18) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.49078(8) 0.36617(11) 0.49868(19) 0.0263(4) Uani 1 1 d . . . . .
C3 C 0.47749(7) 0.38210(11) 0.64209(18) 0.0246(4) Uani 1 1 d . . . . .
C4 C 0.40087(8) 0.47857(13) 0.5628(2) 0.0336(4) Uani 1 1 d . . . . .
H4 H 0.370852 0.516826 0.585306 0.040 Uiso 1 1 calc R U . . .
C5 C 0.41146(9) 0.45951(14) 0.4274(2) 0.0390(5) Uani 1 1 d . . . . .
H5 H 0.388311 0.482765 0.357248 0.047 Uiso 1 1 calc R U . . .
C6 C 0.45806(8) 0.40404(13) 0.3963(2) 0.0334(4) Uani 1 1 d . . . . .
H6 H 0.467028 0.392608 0.303972 0.040 Uiso 1 1 calc R U . . .
C7 C 0.41906(8) 0.46509(12) 0.8106(2) 0.0300(4) Uani 1 1 d . . . . .
H7A H 0.403823 0.523771 0.814051 0.036 Uiso 1 1 calc R U . . .
H7B H 0.454382 0.463067 0.866388 0.036 Uiso 1 1 calc R U . . .
C8 C 0.37435(8) 0.40348(12) 0.87011(19) 0.0292(4) Uani 1 1 d . . . . .
C9 C 0.38907(10) 0.34464(17) 0.9723(3) 0.0520(6) Uani 1 1 d . . . . .
H9 H 0.427421 0.341583 1.004439 0.062 Uiso 1 1 calc R U . . .
C10 C 0.34667(11) 0.2901(2) 1.0270(3) 0.0716(9) Uani 1 1 d . . . . .
H10 H 0.356581 0.251142 1.096900 0.086 Uiso 1 1 calc R U . . .
C11 C 0.28974(10) 0.29323(17) 0.9783(3) 0.0552(7) Uani 1 1 d . . . . .
H11 H 0.261417 0.256890 1.016094 0.066 Uiso 1 1 calc R U . . .
C12 C 0.27486(8) 0.35050(12) 0.87319(19) 0.0296(4) Uani 1 1 d . . . . .
C13 C 0.31718(8) 0.40536(12) 0.82092(19) 0.0273(4) Uani 1 1 d . . . . .
H13 H 0.307228 0.444438 0.751277 0.033 Uiso 1 1 calc R U . . .
C14 C 0.21404(8) 0.35165(12) 0.8117(2) 0.0302(4) Uani 1 1 d . . . . .
C15 C 0.64448(8) 0.39826(12) 0.85768(18) 0.0271(4) Uani 1 1 d . . . . .
H15 H 0.619796 0.393941 0.934162 0.032 Uiso 1 1 calc R U . . .
C16 C 0.68930(8) 0.45849(12) 0.86117(18) 0.0277(4) Uani 1 1 d . . . . .
H16 H 0.694850 0.492868 0.939390 0.033 Uiso 1 1 calc R U . . .
C17 C 0.72602(7) 0.46732(10) 0.74693(18) 0.0222(3) Uani 1 1 d . . . . .
C18 C 0.71604(8) 0.41367(12) 0.63394(18) 0.0264(4) Uani 1 1 d . . . . .
H18 H 0.739322 0.418013 0.555037 0.032 Uiso 1 1 calc R U . . .
C19 C 0.67109(8) 0.35358(12) 0.63969(19) 0.0262(4) Uani 1 1 d . . . . .
H19 H 0.665586 0.316813 0.564295 0.031 Uiso 1 1 calc R U . . .
N1 N 0.43344(6) 0.44261(10) 0.66567(16) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.63501(6) 0.34594(9) 0.74934(15) 0.0233(3) Uani 1 1 d . . . . .
O1 O 0.56031(5) 0.25191(8) 0.53536(13) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.56220(6) 0.32622(9) 0.33856(14) 0.0346(3) Uani 1 1 d . . . . .
O3 O 0.50242(5) 0.34986(9) 0.74500(13) 0.0316(3) Uani 1 1 d . . . . .
O4 O 0.20440(6) 0.39444(10) 0.70594(16) 0.0438(4) Uani 1 1 d . . . . .
O5 O 0.17592(6) 0.30480(10) 0.87457(14) 0.0380(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0713(12) . ?
Zn1 O1 2.0713(12) 4_556 ?
Zn1 O3 2.1075(12) 4_556 ?
Zn1 O3 2.1076(12) . ?
Zn1 N2 2.1715(14) . ?
Zn1 N2 2.1715(14) 4_556 ?
Zn2 O5 1.9413(13) 4_556 ?
Zn2 O5 1.9413(13) . ?
Zn2 O2 1.9667(13) 7_566 ?
Zn2 O2 1.9667(13) 6_556 ?
C1 O1 1.246(2) . ?
C1 O2 1.264(2) . ?
C1 C2 1.499(2) . ?
C2 C6 1.368(3) . ?
C2 C3 1.436(2) . ?
C3 O3 1.247(2) . ?
C3 N1 1.391(2) . ?
C4 N1 1.358(2) . ?
C4 C5 1.358(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.475(2) . ?
C7 C8 1.508(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.380(3) . ?
C8 C13 1.389(2) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(2) . ?
C12 C14 1.510(3) . ?
C13 H13 0.9300 . ?
C14 O4 1.234(2) . ?
C14 O5 1.283(2) . ?
C15 N2 1.337(2) . ?
C15 C16 1.383(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(2) . ?
C17 C17 1.488(3) 2_665 ?
C18 C19 1.384(2) . ?
C18 H18 0.9300 . ?
C19 N2 1.345(2) . ?
C19 H19 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 O1 173.56(7) . 4_556 ?
O1 Zn1 O3 89.71(5) . 4_556 ?
O1 Zn1 O3 85.90(5) 4_556 4_556 ?
O1 Zn1 O3 85.90(5) . . ?
O1 Zn1 O3 89.71(5) 4_556 . ?
O3 Zn1 O3 93.94(8) 4_556 . ?
O1 Zn1 N2 91.63(5) . . ?
O1 Zn1 N2 93.08(5) 4_556 . ?
O3 Zn1 N2 175.83(5) 4_556 . ?
O3 Zn1 N2 90.09(5) . . ?
O1 Zn1 N2 93.08(5) . 4_556 ?
O1 Zn1 N2 91.63(5) 4_556 4_556 ?
O3 Zn1 N2 90.10(5) 4_556 4_556 ?
O3 Zn1 N2 175.83(5) . 4_556 ?
N2 Zn1 N2 85.89(7) . 4_556 ?
O5 Zn2 O5 98.24(8) 4_556 . ?
O5 Zn2 O2 116.70(6) 4_556 7_566 ?
O5 Zn2 O2 115.68(6) . 7_566 ?
O5 Zn2 O2 115.68(6) 4_556 6_556 ?
O5 Zn2 O2 116.70(6) . 6_556 ?
O2 Zn2 O2 95.19(9) 7_566 6_556 ?
O1 C1 O2 123.97(16) . . ?
O1 C1 C2 121.49(16) . . ?
O2 C1 C2 114.53(15) . . ?
C6 C2 C3 120.34(16) . . ?
C6 C2 C1 118.52(16) . . ?
C3 C2 C1 121.12(15) . . ?
O3 C3 N1 117.91(16) . . ?
O3 C3 C2 126.91(16) . . ?
N1 C3 C2 115.14(15) . . ?
N1 C4 C5 120.99(18) . . ?
N1 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.26(18) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C2 C6 C5 121.52(18) . . ?
C2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C8 111.26(15) . . ?
N1 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 119.08(18) . . ?
C9 C8 C7 121.37(18) . . ?
C13 C8 C7 119.55(17) . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.05(18) . . ?
C13 C12 C14 119.61(17) . . ?
C11 C12 C14 121.30(18) . . ?
C12 C13 C8 121.40(17) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O4 C14 O5 124.74(18) . . ?
O4 C14 C12 119.62(17) . . ?
O5 C14 C12 115.62(17) . . ?
N2 C15 C16 122.96(16) . . ?
N2 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 119.54(16) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 117.64(15) . . ?
C18 C17 C17 121.68(12) . 2_665 ?
C16 C17 C17 120.67(12) . 2_665 ?
C19 C18 C17 119.35(16) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N2 C19 C18 122.99(16) . . ?
N2 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C4 N1 C3 123.44(16) . . ?
C4 N1 C7 118.22(15) . . ?
C3 N1 C7 118.24(15) . . ?
C15 N2 C19 117.48(15) . . ?
C15 N2 Zn1 121.82(12) . . ?
C19 N2 Zn1 120.69(12) . . ?
C1 O1 Zn1 129.11(11) . . ?
C1 O2 Zn2 121.84(12) . 6_656 ?
C3 O3 Zn1 128.40(12) . . ?
C14 O5 Zn2 113.42(12) . . ?

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
O1 C1 C2 C6 -155.22(18) . . . . ?
O2 C1 C2 C6 23.8(2) . . . . ?
O1 C1 C2 C3 26.5(3) . . . . ?
O2 C1 C2 C3 -154.50(17) . . . . ?
C6 C2 C3 O3 177.59(19) . . . . ?
C1 C2 C3 O3 -4.2(3) . . . . ?
C6 C2 C3 N1 -5.0(3) . . . . ?
C1 C2 C3 N1 173.26(15) . . . . ?
N1 C4 C5 C6 -2.1(3) . . . . ?
C3 C2 C6 C5 0.6(3) . . . . ?
C1 C2 C6 C5 -177.71(18) . . . . ?
C4 C5 C6 C2 3.1(3) . . . . ?
N1 C7 C8 C9 110.4(2) . . . . ?
N1 C7 C8 C13 -69.2(2) . . . . ?
C13 C8 C9 C10 -1.7(4) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C13 -1.6(4) . . . . ?
C10 C11 C12 C14 176.2(3) . . . . ?
C11 C12 C13 C8 0.9(3) . . . . ?
C14 C12 C13 C8 -176.95(17) . . . . ?
C9 C8 C13 C12 0.8(3) . . . . ?
C7 C8 C13 C12 -179.58(17) . . . . ?
C13 C12 C14 O4 7.9(3) . . . . ?
C11 C12 C14 O4 -169.9(2) . . . . ?
C13 C12 C14 O5 -173.67(17) . . . . ?
C11 C12 C14 O5 8.5(3) . . . . ?
N2 C15 C16 C17 1.3(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C17 178.95(18) . . . 2_665 ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C17 C18 C19 179.56(18) 2_665 . . . ?
C17 C18 C19 N2 1.9(3) . . . . ?
C5 C4 N1 C3 -2.8(3) . . . . ?
C5 C4 N1 C7 -179.11(18) . . . . ?
O3 C3 N1 C4 -176.15(17) . . . . ?
C2 C3 N1 C4 6.2(2) . . . . ?
O3 C3 N1 C7 0.2(2) . . . . ?
C2 C3 N1 C7 -177.49(15) . . . . ?
C8 C7 N1 C4 89.5(2) . . . . ?
C8 C7 N1 C3 -87.03(19) . . . . ?
C16 C15 N2 C19 -0.3(3) . . . . ?
C16 C15 N2 Zn1 178.48(14) . . . . ?
C18 C19 N2 C15 -1.3(3) . . . . ?
C18 C19 N2 Zn1 179.90(13) . . . . ?
O2 C1 O1 Zn1 146.12(14) . . . . ?
C2 C1 O1 Zn1 -35.0(2) . . . . ?
O1 C1 O2 Zn2 8.8(2) . . . 6_656 ?
C2 C1 O2 Zn2 -170.23(12) . . . 6_656 ?
N1 C3 O3 Zn1 174.47(11) . . . . ?
C2 C3 O3 Zn1 -8.2(3) . . . . ?
O4 C14 O5 Zn2 34.5(2) . . . . ?
C12 C14 O5 Zn2 -143.77(13) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.053

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2183580'
loop_
_audit_author_name
_audit_author_address
'Yuan-Chun He'
;Qufu Normal University
China
;
_audit_update_record             
;
2022-07-03 deposited with the CCDC.	2022-09-13 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         'C24 H19 N3 O6 Zn'
_chemical_formula_sum            'C24 H19 N3 O6 Zn'
_chemical_formula_weight         510.79

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   31.1984(17)
_cell_length_b                   7.5749(4)
_cell_length_c                   18.5912(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.223(2)
_cell_angle_gamma                90
_cell_volume                     4277.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.197
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26887
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.000
_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             3914
_reflns_number_gt                3566
_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 APEX3'
_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)+(0.0326P)²+3.9601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         3914
_refine_ls_number_parameters     313
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_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 0.65798(2) 0.51658(3) 0.56521(2) 0.02812(7) Uani 1 1 d . . . . .
C1 C 0.60686(6) 0.1528(2) 1.01444(9) 0.0312(4) Uani 1 1 d . . . . .
C2 C 0.56620(5) 0.2601(2) 0.97958(9) 0.0275(3) Uani 1 1 d . . . . .
C3 C 0.52656(6) 0.1764(2) 0.95837(10) 0.0355(4) Uani 1 1 d . . . . .
H3 H 0.524592 0.058766 0.971524 0.043 Uiso 1 1 calc R U . . .
C4 C 0.48879(6) 0.2602(3) 0.91770(11) 0.0438(5) Uani 1 1 d . . . . .
H4 H 0.461919 0.201600 0.905323 0.053 Uiso 1 1 calc R U . . .
C5 C 0.49270(6) 0.4292(3) 0.89701(10) 0.0385(4) Uani 1 1 d . . . . .
H5 H 0.468446 0.485353 0.867443 0.046 Uiso 1 1 calc R U . . .
C6 C 0.56864(5) 0.4453(2) 0.96344(9) 0.0250(3) Uani 1 1 d . . . . .
C7 C 0.53296(6) 0.7066(2) 0.89822(10) 0.0319(4) Uani 1 1 d . . . . .
H7A H 0.549024 0.770404 0.941226 0.038 Uiso 1 1 calc R U . . .
H7B H 0.503151 0.752548 0.886136 0.038 Uiso 1 1 calc R U . . .
C8 C 0.55409(5) 0.7456(2) 0.83423(9) 0.0297(4) Uani 1 1 d . . . . .
C9 C 0.57264(5) 0.6209(2) 0.79590(9) 0.0276(3) Uani 1 1 d . . . . .
H9 H 0.571455 0.501916 0.807598 0.033 Uiso 1 1 calc R U . . .
C10 C 0.59310(5) 0.6727(2) 0.73983(9) 0.0286(4) Uani 1 1 d . . . . .
C11 C 0.55520(8) 0.9228(3) 0.81420(11) 0.0478(5) Uani 1 1 d . . . . .
H11 H 0.542356 1.007425 0.838808 0.057 Uiso 1 1 calc R U . . .
C12 C 0.57507(9) 0.9745(3) 0.75841(13) 0.0545(6) Uani 1 1 d . . . . .
H12 H 0.575468 1.093103 0.745610 0.065 Uiso 1 1 calc R U . . .
C13 C 0.59434(7) 0.8499(3) 0.72169(10) 0.0424(5) Uani 1 1 d . . . . .
H13 H 0.608184 0.884923 0.684713 0.051 Uiso 1 1 calc R U . . .
C14 C 0.61417(5) 0.5382(2) 0.69839(9) 0.0287(4) Uani 1 1 d . . . . .
C15 C 0.67775(6) 0.3557(2) 0.42210(10) 0.0350(4) Uani 1 1 d . . . . .
H15 H 0.648542 0.319070 0.412561 0.042 Uiso 1 1 calc R U . . .
C16 C 0.70181(6) 0.3229(3) 0.36994(10) 0.0403(4) Uani 1 1 d . . . . .
H16 H 0.689210 0.264771 0.326153 0.048 Uiso 1 1 calc R U . . .
C17 C 0.74490(6) 0.3782(3) 0.38419(10) 0.0415(4) Uani 1 1 d . . . . .
H17 H 0.761818 0.358343 0.349778 0.050 Uiso 1 1 calc R U . . .
C18 C 0.76294(6) 0.4632(2) 0.44967(10) 0.0351(4) Uani 1 1 d . . . . .
H18 H 0.792024 0.501494 0.459942 0.042 Uiso 1 1 calc R U . . .
C19 C 0.73693(5) 0.4904(2) 0.49994(9) 0.0261(3) Uani 1 1 d . . . . .
C20 C 0.75380(5) 0.5760(2) 0.57278(9) 0.0274(3) Uani 1 1 d . . . . .
C21 C 0.79715(6) 0.6320(3) 0.59647(10) 0.0376(4) Uani 1 1 d . . . . .
H21 H 0.816926 0.618883 0.566246 0.045 Uiso 1 1 calc R U . . .
C22 C 0.81038(7) 0.7075(3) 0.66543(11) 0.0453(5) Uani 1 1 d . . . . .
H22 H 0.839357 0.744107 0.682740 0.054 Uiso 1 1 calc R U . . .
C23 C 0.78024(7) 0.7278(3) 0.70827(11) 0.0497(5) Uani 1 1 d . . . . .
H23 H 0.788411 0.779407 0.754791 0.060 Uiso 1 1 calc R U . . .
C24 C 0.73789(7) 0.6707(3) 0.68132(10) 0.0448(5) Uani 1 1 d . . . . .
H24 H 0.717554 0.685511 0.710425 0.054 Uiso 1 1 calc R U . . .
N1 N 0.53113(5) 0.51934(18) 0.91829(8) 0.0277(3) Uani 1 1 d . . . . .
N2 N 0.69471(4) 0.43821(19) 0.48596(7) 0.0281(3) Uani 1 1 d . . . . .
N3 N 0.72452(5) 0.5946(2) 0.61492(7) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.60036(5) -0.00543(17) 1.02622(10) 0.0553(4) Uani 1 1 d . . . . .
O2 O 0.64393(4) 0.22577(16) 1.02515(7) 0.0363(3) Uani 1 1 d . . . . .
O3 O 0.60041(4) 0.54573(16) 0.98590(7) 0.0340(3) Uani 1 1 d . . . . .
O4 O 0.60858(4) 0.37865(17) 0.70769(7) 0.0399(3) Uani 1 1 d . . . . .
O5 O 0.63611(5) 0.60242(19) 0.65565(8) 0.0540(4) Uani 1 1 d . . . . .
O1W O 0.65395(4) 0.25527(16) 0.60804(7) 0.0335(3) Uani 1 1 d D . . . .
H1A H 0.6377(6) 0.274(3) 0.6408(10) 0.050 Uiso 1 1 d D U . . .
H1B H 0.6378(6) 0.175(2) 0.5788(10) 0.050 Uiso 1 1 d D 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 O5 2.0592(13) . ?
Zn1 O2 2.0992(13) 6_565 ?
Zn1 O3 2.1002(12) 6_565 ?
Zn1 N2 2.1469(14) . ?
Zn1 O1W 2.1480(12) . ?
Zn1 N3 2.1528(14) . ?
C1 O1 1.244(2) . ?
C1 O2 1.256(2) . ?
C1 C2 1.521(2) . ?
C2 C3 1.365(2) . ?
C2 C6 1.440(2) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.358(2) . ?
C5 H5 0.9300 . ?
C6 O3 1.244(2) . ?
C6 N1 1.392(2) . ?
C7 N1 1.471(2) . ?
C7 C8 1.515(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.387(2) . ?
C8 C11 1.396(3) . ?
C9 C10 1.397(2) . ?
C9 H9 0.9300 . ?
C10 C13 1.387(3) . ?
C10 C14 1.515(2) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.239(2) . ?
C14 O5 1.259(2) . ?
C15 N2 1.339(2) . ?
C15 C16 1.378(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(2) . ?
C18 H18 0.9300 . ?
C19 N2 1.342(2) . ?
C19 C20 1.485(2) . ?
C20 N3 1.340(2) . ?
C20 C21 1.390(2) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(3) . ?
C23 H23 0.9300 . ?
C24 N3 1.340(2) . ?
C24 H24 0.9300 . ?
O1W H1A 0.890(9) . ?
O1W H1B 0.890(10) . ?

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 Zn1 O2 85.12(5) . 6_565 ?
O5 Zn1 O3 104.74(6) . 6_565 ?
O2 Zn1 O3 83.35(5) 6_565 6_565 ?
O5 Zn1 N2 167.50(6) . . ?
O2 Zn1 N2 96.58(5) 6_565 . ?
O3 Zn1 N2 87.76(5) 6_565 . ?
O5 Zn1 O1W 85.98(5) . . ?
O2 Zn1 O1W 164.39(5) 6_565 . ?
O3 Zn1 O1W 86.56(5) 6_565 . ?
N2 Zn1 O1W 94.89(5) . . ?
O5 Zn1 N3 91.71(6) . . ?
O2 Zn1 N3 89.99(5) 6_565 . ?
O3 Zn1 N3 161.59(5) 6_565 . ?
N2 Zn1 N3 75.93(5) . . ?
O1W Zn1 N3 103.07(5) . . ?
O1 C1 O2 125.29(17) . . ?
O1 C1 C2 115.88(16) . . ?
O2 C1 C2 118.70(15) . . ?
C3 C2 C6 118.66(16) . . ?
C3 C2 C1 119.14(15) . . ?
C6 C2 C1 122.06(15) . . ?
C2 C3 C4 122.75(17) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 117.69(17) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C4 C5 N1 121.66(17) . . ?
C4 C5 H5 119.2 . . ?
N1 C5 H5 119.2 . . ?
O3 C6 N1 116.84(15) . . ?
O3 C6 C2 127.00(15) . . ?
N1 C6 C2 116.16(14) . . ?
N1 C7 C8 115.86(14) . . ?
N1 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C9 C8 C11 118.61(16) . . ?
C9 C8 C7 125.33(15) . . ?
C11 C8 C7 116.05(15) . . ?
C8 C9 C10 120.51(16) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C13 C10 C9 119.76(16) . . ?
C13 C10 C14 119.20(15) . . ?
C9 C10 C14 121.04(15) . . ?
C12 C11 C8 121.08(18) . . ?
C12 C11 H11 119.5 . . ?
C8 C11 H11 119.5 . . ?
C13 C12 C11 119.90(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C10 120.12(17) . . ?
C12 C13 H13 119.9 . . ?
C10 C13 H13 119.9 . . ?
O4 C14 O5 125.37(16) . . ?
O4 C14 C10 119.61(15) . . ?
O5 C14 C10 115.02(15) . . ?
N2 C15 C16 122.66(17) . . ?
N2 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 118.40(17) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 119.75(17) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 118.78(17) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N2 C19 C18 121.69(16) . . ?
N2 C19 C20 115.63(14) . . ?
C18 C19 C20 122.67(15) . . ?
N3 C20 C21 121.79(16) . . ?
N3 C20 C19 115.61(14) . . ?
C21 C20 C19 122.60(15) . . ?
C22 C21 C20 118.97(17) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 119.16(18) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 118.89(18) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N3 C24 C23 122.91(18) . . ?
N3 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C5 N1 C6 122.52(15) . . ?
C5 N1 C7 119.58(15) . . ?
C6 N1 C7 117.73(14) . . ?
C15 N2 C19 118.72(15) . . ?
C15 N2 Zn1 124.95(12) . . ?
C19 N2 Zn1 116.09(11) . . ?
C24 N3 C20 118.28(15) . . ?
C24 N3 Zn1 125.46(12) . . ?
C20 N3 Zn1 116.07(11) . . ?
C1 O2 Zn1 125.13(11) . 6_566 ?
C6 O3 Zn1 125.89(11) . 6_566 ?
C14 O5 Zn1 136.29(12) . . ?
Zn1 O1W H1A 101.2(15) . . ?
Zn1 O1W H1B 118.3(14) . . ?
H1A O1W H1B 101.3(19) . . ?

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
O1 C1 C2 C3 -5.1(2) . . . . ?
O2 C1 C2 C3 171.05(16) . . . . ?
O1 C1 C2 C6 179.39(16) . . . . ?
O2 C1 C2 C6 -4.5(2) . . . . ?
C6 C2 C3 C4 4.0(3) . . . . ?
C1 C2 C3 C4 -171.72(17) . . . . ?
C2 C3 C4 C5 2.2(3) . . . . ?
C3 C4 C5 N1 -3.8(3) . . . . ?
C3 C2 C6 O3 171.10(16) . . . . ?
C1 C2 C6 O3 -13.3(3) . . . . ?
C3 C2 C6 N1 -8.3(2) . . . . ?
C1 C2 C6 N1 167.25(14) . . . . ?
N1 C7 C8 C9 -2.2(3) . . . . ?
N1 C7 C8 C11 178.94(17) . . . . ?
C11 C8 C9 C10 1.8(3) . . . . ?
C7 C8 C9 C10 -177.02(16) . . . . ?
C8 C9 C10 C13 -0.9(3) . . . . ?
C8 C9 C10 C14 178.97(15) . . . . ?
C9 C8 C11 C12 -1.3(3) . . . . ?
C7 C8 C11 C12 177.6(2) . . . . ?
C8 C11 C12 C13 -0.2(4) . . . . ?
C11 C12 C13 C10 1.1(4) . . . . ?
C9 C10 C13 C12 -0.6(3) . . . . ?
C14 C10 C13 C12 179.5(2) . . . . ?
C13 C10 C14 O4 -171.14(17) . . . . ?
C9 C10 C14 O4 9.0(2) . . . . ?
C13 C10 C14 O5 8.1(2) . . . . ?
C9 C10 C14 O5 -171.71(16) . . . . ?
N2 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 N2 -0.8(3) . . . . ?
C17 C18 C19 C20 178.20(16) . . . . ?
N2 C19 C20 N3 -1.6(2) . . . . ?
C18 C19 C20 N3 179.33(16) . . . . ?
N2 C19 C20 C21 177.86(16) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
N3 C20 C21 C22 0.5(3) . . . . ?
C19 C20 C21 C22 -178.85(17) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 N3 0.4(3) . . . . ?
C4 C5 N1 C6 -1.0(3) . . . . ?
C4 C5 N1 C7 -176.17(17) . . . . ?
O3 C6 N1 C5 -172.41(15) . . . . ?
C2 C6 N1 C5 7.1(2) . . . . ?
O3 C6 N1 C7 2.8(2) . . . . ?
C2 C6 N1 C7 -177.69(13) . . . . ?
C8 C7 N1 C5 -102.38(18) . . . . ?
C8 C7 N1 C6 82.23(19) . . . . ?
C16 C15 N2 C19 -0.3(3) . . . . ?
C16 C15 N2 Zn1 173.76(14) . . . . ?
C18 C19 N2 C15 0.9(2) . . . . ?
C20 C19 N2 C15 -178.19(15) . . . . ?
C18 C19 N2 Zn1 -173.69(13) . . . . ?
C20 C19 N2 Zn1 7.20(18) . . . . ?
C23 C24 N3 C20 -1.0(3) . . . . ?
C23 C24 N3 Zn1 -175.76(16) . . . . ?
C21 C20 N3 C24 0.5(3) . . . . ?
C19 C20 N3 C24 179.91(16) . . . . ?
C21 C20 N3 Zn1 175.75(13) . . . . ?
C19 C20 N3 Zn1 -4.82(19) . . . . ?
O1 C1 O2 Zn1 -142.63(16) . . . 6_566 ?
C2 C1 O2 Zn1 41.7(2) . . . 6_566 ?
N1 C6 O3 Zn1 171.43(10) . . . 6_566 ?
C2 C6 O3 Zn1 -8.0(2) . . . 6_566 ?
O4 C14 O5 Zn1 20.1(3) . . . . ?
C10 C14 O5 Zn1 -159.15(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O4 0.93 2.62 3.333(2) 134.3 2_656 yes
C7 H7A O1 0.97 2.61 3.543(2) 162.7 1_565 yes
C15 H15 O3 0.93 2.47 3.016(2) 117.6 6_565 yes
C18 H18 O2 0.93 2.59 3.464(2) 156.9 4_656 yes
C21 H21 O2 0.93 2.45 3.301(2) 152.9 4_656 yes
C24 H24 O5 0.93 2.59 3.144(3) 118.7 . yes
O1W H1A O4 0.890(9) 1.874(11) 2.7402(17) 164(2) . yes
O1W H1B O1 0.890(10) 1.858(10) 2.7436(19) 173(2) 6 yes

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2183582'
loop_
_audit_author_name
_audit_author_address
'Yuan-Chun He'
;Qufu Normal University
China
;
_audit_update_record             
;
2022-07-03 deposited with the CCDC.	2022-09-13 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         'C24 H17 Cd N3 O5'
_chemical_formula_sum            'C24 H17 Cd N3 O5'
_chemical_formula_weight         539.80

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      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                   10.0832(3)
_cell_length_b                   10.6327(4)
_cell_length_c                   11.3485(3)
_cell_angle_alpha                93.5080(10)
_cell_angle_beta                 106.0050(10)
_cell_angle_gamma                113.3330(10)
_cell_volume                     1053.68(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4690
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      32.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.080
_shelx_estimated_absorpt_T_min   0.6738
_shelx_estimated_absorpt_T_max   0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13971
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3845
_reflns_number_gt                3624
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0241P)²+0.5664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3845
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0523
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.06784(2) 0.65656(2) 0.62928(2) 0.02858(6) Uani 1 1 d . . . . .
C1 C 0.3671(2) 0.6336(2) 0.78966(19) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.5396(2) 0.6982(2) 0.82961(19) 0.0287(4) Uani 1 1 d . . . . .
C3 C 0.6205(3) 0.8324(2) 0.8128(2) 0.0400(5) Uani 1 1 d . . . . .
H3 H 0.568131 0.882727 0.776573 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7780(3) 0.8912(3) 0.8498(3) 0.0482(6) Uani 1 1 d . . . . .
H4 H 0.831485 0.981732 0.839952 0.058 Uiso 1 1 calc R U . . .
C5 C 0.8568(3) 0.8163(2) 0.9014(2) 0.0412(5) Uani 1 1 d . . . . .
H5 H 0.962895 0.856094 0.924455 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7789(2) 0.6825(2) 0.91885(19) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.6206(2) 0.6249(2) 0.88380(19) 0.0285(4) Uani 1 1 d . . . . .
H7 H 0.567690 0.535668 0.896729 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8677(3) 0.6051(2) 0.9808(2) 0.0333(5) Uani 1 1 d . . . . .
H8A H 0.975844 0.662368 0.997922 0.040 Uiso 1 1 calc R U . . .
H8B H 0.851249 0.590534 1.060152 0.040 Uiso 1 1 calc R U . . .
C9 C 0.7449(3) 0.3498(3) 0.9405(2) 0.0391(5) Uani 1 1 d . . . . .
H9 H 0.720286 0.355950 1.013198 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7016(3) 0.2230(3) 0.8728(2) 0.0440(6) Uani 1 1 d . . . . .
H10 H 0.649259 0.141912 0.898761 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7374(3) 0.2162(2) 0.7625(2) 0.0359(5) Uani 1 1 d . . . . .
H11 H 0.704817 0.129208 0.713766 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8187(2) 0.3333(2) 0.7242(2) 0.0292(4) Uani 1 1 d . . . . .
C13 C 0.8723(2) 0.4692(2) 0.79967(19) 0.0281(4) Uani 1 1 d . . . . .
C14 C 0.8473(2) 0.3139(2) 0.6022(2) 0.0311(5) Uani 1 1 d . . . . .
C15 C 0.2567(3) 0.9779(3) 0.7922(3) 0.0484(6) Uani 1 1 d . . . . .
H15 H 0.328064 0.944463 0.827212 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2946(3) 1.1173(3) 0.8283(3) 0.0546(7) Uani 1 1 d . . . . .
H16 H 0.388207 1.175877 0.887699 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1910(3) 1.1673(3) 0.7745(3) 0.0510(7) Uani 1 1 d . . . . .
H17 H 0.214290 1.261275 0.795223 0.061 Uiso 1 1 calc R U . . .
C18 C 0.0525(3) 1.0771(2) 0.6896(2) 0.0432(6) Uani 1 1 d . . . . .
H18 H -0.018970 1.109572 0.652185 0.052 Uiso 1 1 calc R U . . .
C19 C 0.0195(3) 0.9363(2) 0.6597(2) 0.0324(5) Uani 1 1 d . . . . .
C20 C -0.1312(3) 0.8320(2) 0.5730(2) 0.0335(5) Uani 1 1 d . . . . .
C21 C -0.2544(3) 0.8644(3) 0.5298(3) 0.0498(6) Uani 1 1 d . . . . .
H21 H -0.243717 0.954510 0.551565 0.060 Uiso 1 1 calc R U . . .
C22 C -0.3926(3) 0.7613(3) 0.4541(3) 0.0588(8) Uani 1 1 d . . . . .
H22 H -0.476647 0.780870 0.425042 0.071 Uiso 1 1 calc R U . . .
C23 C -0.4054(3) 0.6302(3) 0.4220(3) 0.0547(7) Uani 1 1 d . . . . .
H23 H -0.497894 0.559428 0.370941 0.066 Uiso 1 1 calc R U . . .
C24 C -0.2788(3) 0.6048(3) 0.4668(2) 0.0436(6) Uani 1 1 d . . . . .
H24 H -0.287350 0.515583 0.444410 0.052 Uiso 1 1 calc R U . . .
N1 N 0.8239(2) 0.46864(18) 0.90425(16) 0.0300(4) Uani 1 1 d . . . . .
N2 N 0.1229(2) 0.88859(19) 0.70960(18) 0.0353(4) Uani 1 1 d . . . . .
N3 N -0.1441(2) 0.70311(19) 0.54102(17) 0.0331(4) Uani 1 1 d . . . . .
O1 O 0.30662(19) 0.70776(18) 0.73599(19) 0.0528(5) Uani 1 1 d . . . . .
O2 O 0.29812(19) 0.51770(18) 0.81149(17) 0.0449(4) Uani 1 1 d . . . . .
O3 O 0.91328(19) 0.41957(16) 0.55933(15) 0.0405(4) Uani 1 1 d . . . . .
O4 O 0.8030(3) 0.19450(17) 0.54628(17) 0.0566(5) Uani 1 1 d . . . . .
O5 O 0.95587(18) 0.58441(15) 0.78383(14) 0.0368(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.1984(16) . ?
Cd1 O3 2.3175(15) 1_455 ?
Cd1 O3 2.3254(15) 2_666 ?
Cd1 O5 2.3473(15) 1_455 ?
Cd1 N3 2.3520(18) . ?
Cd1 N2 2.3635(18) . ?
C1 O2 1.231(3) . ?
C1 O1 1.265(3) . ?
C1 C2 1.512(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(3) . ?
C6 C8 1.510(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.477(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.350(3) . ?
C9 N1 1.360(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.445(3) . ?
C12 C14 1.509(3) . ?
C13 O5 1.239(3) . ?
C13 N1 1.402(3) . ?
C14 O4 1.229(3) . ?
C14 O3 1.262(3) . ?
C15 N2 1.334(3) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(3) . ?
C18 H18 0.9300 . ?
C19 N2 1.339(3) . ?
C19 C20 1.488(3) . ?
C20 N3 1.341(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.377(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(4) . ?
C23 H23 0.9300 . ?
C24 N3 1.336(3) . ?
C24 H24 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 114.17(6) . 1_455 ?
O1 Cd1 O3 93.98(7) . 2_666 ?
O3 Cd1 O3 69.52(6) 1_455 2_666 ?
O1 Cd1 O5 99.21(7) . 1_455 ?
O3 Cd1 O5 74.65(5) 1_455 1_455 ?
O3 Cd1 O5 144.14(5) 2_666 1_455 ?
O1 Cd1 N3 156.02(7) . . ?
O3 Cd1 N3 89.76(6) 1_455 . ?
O3 Cd1 N3 96.08(6) 2_666 . ?
O5 Cd1 N3 85.12(6) 1_455 . ?
O1 Cd1 N2 86.60(6) . . ?
O3 Cd1 N2 154.78(6) 1_455 . ?
O3 Cd1 N2 125.64(6) 2_666 . ?
O5 Cd1 N2 88.51(6) 1_455 . ?
N3 Cd1 N2 69.86(6) . . ?
O2 C1 O1 125.9(2) . . ?
O2 C1 C2 119.41(19) . . ?
O1 C1 C2 114.7(2) . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 120.45(19) . . ?
C7 C2 C1 120.77(19) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 C8 119.5(2) . . ?
C7 C6 C8 121.42(19) . . ?
C6 C7 C2 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
N1 C8 C6 113.18(17) . . ?
N1 C8 H8A 108.9 . . ?
C6 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 N1 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
N1 C9 H9 119.5 . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 C14 117.55(19) . . ?
C13 C12 C14 122.71(18) . . ?
O5 C13 N1 116.76(19) . . ?
O5 C13 C12 128.16(19) . . ?
N1 C13 C12 115.07(18) . . ?
O4 C14 O3 121.9(2) . . ?
O4 C14 C12 118.48(19) . . ?
O3 C14 C12 119.60(18) . . ?
N2 C15 C16 123.4(2) . . ?
N2 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
N2 C19 C18 121.0(2) . . ?
N2 C19 C20 116.79(18) . . ?
C18 C19 C20 122.2(2) . . ?
N3 C20 C21 121.2(2) . . ?
N3 C20 C19 116.72(19) . . ?
C21 C20 C19 122.0(2) . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N3 C24 C23 122.6(2) . . ?
N3 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C9 N1 C13 123.35(19) . . ?
C9 N1 C8 119.10(18) . . ?
C13 N1 C8 117.50(17) . . ?
C15 N2 C19 118.4(2) . . ?
C15 N2 Cd1 123.57(16) . . ?
C19 N2 Cd1 117.67(14) . . ?
C24 N3 C20 118.8(2) . . ?
C24 N3 Cd1 122.77(15) . . ?
C20 N3 Cd1 118.29(14) . . ?
C1 O1 Cd1 131.07(15) . . ?
C14 O3 Cd1 139.00(14) . 1_655 ?
C14 O3 Cd1 108.41(13) . 2_666 ?
Cd1 O3 Cd1 110.48(6) 1_655 2_666 ?
C13 O5 Cd1 133.59(14) . 1_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -176.1(2) . . . . ?
O1 C1 C2 C3 3.4(3) . . . . ?
O2 C1 C2 C7 3.9(3) . . . . ?
O1 C1 C2 C7 -176.6(2) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C4 C5 C6 C8 -177.2(2) . . . . ?
C5 C6 C7 C2 1.2(3) . . . . ?
C8 C6 C7 C2 178.32(18) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C1 C2 C7 C6 178.91(18) . . . . ?
C5 C6 C8 N1 -124.2(2) . . . . ?
C7 C6 C8 N1 58.7(3) . . . . ?
N1 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C12 2.3(4) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C10 C11 C12 C14 -178.5(2) . . . . ?
C11 C12 C13 O5 174.4(2) . . . . ?
C14 C12 C13 O5 -6.2(3) . . . . ?
C11 C12 C13 N1 -4.9(3) . . . . ?
C14 C12 C13 N1 174.51(17) . . . . ?
C11 C12 C14 O4 -3.4(3) . . . . ?
C13 C12 C14 O4 177.1(2) . . . . ?
C11 C12 C14 O3 175.4(2) . . . . ?
C13 C12 C14 O3 -4.0(3) . . . . ?
N2 C15 C16 C17 -1.6(4) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 N2 -2.2(4) . . . . ?
C17 C18 C19 C20 177.1(2) . . . . ?
N2 C19 C20 N3 -7.6(3) . . . . ?
C18 C19 C20 N3 173.1(2) . . . . ?
N2 C19 C20 C21 170.5(2) . . . . ?
C18 C19 C20 C21 -8.7(4) . . . . ?
N3 C20 C21 C22 0.9(4) . . . . ?
C19 C20 C21 C22 -177.1(2) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 N3 0.5(4) . . . . ?
C10 C9 N1 C13 -3.2(3) . . . . ?
C10 C9 N1 C8 179.5(2) . . . . ?
O5 C13 N1 C9 -173.25(19) . . . . ?
C12 C13 N1 C9 6.1(3) . . . . ?
O5 C13 N1 C8 4.1(3) . . . . ?
C12 C13 N1 C8 -176.50(17) . . . . ?
C6 C8 N1 C9 -109.1(2) . . . . ?
C6 C8 N1 C13 73.4(2) . . . . ?
C16 C15 N2 C19 -0.5(4) . . . . ?
C16 C15 N2 Cd1 172.5(2) . . . . ?
C18 C19 N2 C15 2.3(3) . . . . ?
C20 C19 N2 C15 -176.9(2) . . . . ?
C18 C19 N2 Cd1 -171.04(17) . . . . ?
C20 C19 N2 Cd1 9.7(2) . . . . ?
C23 C24 N3 C20 -0.3(4) . . . . ?
C23 C24 N3 Cd1 175.5(2) . . . . ?
C21 C20 N3 C24 -0.4(3) . . . . ?
C19 C20 N3 C24 177.8(2) . . . . ?
C21 C20 N3 Cd1 -176.43(18) . . . . ?
C19 C20 N3 Cd1 1.7(3) . . . . ?
O2 C1 O1 Cd1 -13.2(4) . . . . ?
C2 C1 O1 Cd1 167.36(15) . . . . ?
O4 C14 O3 Cd1 -161.50(18) . . . 1_655 ?
C12 C14 O3 Cd1 19.7(3) . . . 1_655 ?
O4 C14 O3 Cd1 -0.6(3) . . . 2_666 ?
C12 C14 O3 Cd1 -179.47(14) . . . 2_666 ?
N1 C13 O5 Cd1 -178.14(12) . . . 1_655 ?
C12 C13 O5 Cd1 2.6(3) . . . 1_655 ?

_refine_diff_density_max         0.845
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2183583'
loop_
_audit_author_name
_audit_author_address
'Yuan-Chun He'
;Qufu Normal University
China
;
_audit_update_record             
;
2022-07-03 deposited with the CCDC.	2022-09-13 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         'C26 H19 Cd N3 O6'
_chemical_formula_sum            'C26 H19 Cd N3 O6'
_chemical_formula_weight         581.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   32.549(3)
_cell_length_b                   7.6144(6)
_cell_length_c                   18.9947(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.521(2)
_cell_angle_gamma                90
_cell_volume                     4557.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      34.21

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.008
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26378
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4126
_reflns_number_gt                3929
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0257P)²+5.5492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         4126
_refine_ls_number_parameters     331
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.006
_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 0.65131(2) 0.50592(2) 0.58161(2) 0.02674(6) Uani 1 1 d . . . . .
C1 C 0.58977(5) 0.8420(2) 0.52865(9) 0.0300(4) Uani 1 1 d . . . . .
C2 C 0.55504(5) 0.7307(2) 0.48078(8) 0.0260(3) Uani 1 1 d . . . . .
C3 C 0.51702(5) 0.8096(2) 0.44971(10) 0.0332(4) Uani 1 1 d . . . . .
H3 H 0.513316 0.926584 0.460737 0.040 Uiso 1 1 calc R U . . .
C4 C 0.48363(6) 0.7225(3) 0.40232(11) 0.0407(4) Uani 1 1 d . . . . .
H4 H 0.458083 0.779274 0.382247 0.049 Uiso 1 1 calc R U . . .
C5 C 0.48959(5) 0.5525(3) 0.38642(10) 0.0354(4) Uani 1 1 d . . . . .
H5 H 0.467964 0.492385 0.354139 0.042 Uiso 1 1 calc R U . . .
C6 C 0.56084(5) 0.5488(2) 0.46486(8) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.53088(5) 0.2825(2) 0.39900(9) 0.0296(3) Uani 1 1 d . . . . .
H7A H 0.502774 0.231212 0.383491 0.035 Uiso 1 1 calc R U . . .
H7B H 0.545882 0.221682 0.442790 0.035 Uiso 1 1 calc R U . . .
C8 C 0.55403(5) 0.2511(2) 0.34042(9) 0.0290(3) Uani 1 1 d . . . . .
C9 C 0.55769(8) 0.0777(3) 0.31937(12) 0.0478(5) Uani 1 1 d . . . . .
H9 H 0.545033 -0.011414 0.340017 0.057 Uiso 1 1 calc R U . . .
C10 C 0.57976(9) 0.0361(3) 0.26842(14) 0.0567(6) Uani 1 1 d . . . . .
H10 H 0.581588 -0.080244 0.254558 0.068 Uiso 1 1 calc R U . . .
C11 C 0.59921(7) 0.1671(3) 0.23788(11) 0.0428(5) Uani 1 1 d . . . . .
H11 H 0.614755 0.138665 0.204525 0.051 Uiso 1 1 calc R U . . .
C12 C 0.59543(5) 0.3407(2) 0.25721(9) 0.0282(3) Uani 1 1 d . . . . .
C13 C 0.57228(5) 0.3820(2) 0.30761(8) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.569046 0.498902 0.319346 0.032 Uiso 1 1 calc R U . . .
C14 C 0.61640(6) 0.4831(2) 0.22303(9) 0.0280(4) Uani 1 1 d . . . . .
C15 C 0.67578(6) 0.3725(3) 0.43181(10) 0.0371(4) Uani 1 1 d . . . . .
H15 H 0.647508 0.337449 0.419030 0.045 Uiso 1 1 calc R U . . .
C16 C 0.70040(7) 0.3466(3) 0.38171(10) 0.0441(5) Uani 1 1 d . . . . .
H16 H 0.688613 0.295621 0.336682 0.053 Uiso 1 1 calc R U . . .
C17 C 0.74174(7) 0.3973(3) 0.40006(10) 0.0420(4) Uani 1 1 d . . . . .
H17 H 0.758477 0.381067 0.367452 0.050 Uiso 1 1 calc R U . . .
C18 C 0.75921(6) 0.4740(2) 0.46811(11) 0.0339(4) Uani 1 1 d . . . . .
C19 C 0.73225(6) 0.49534(19) 0.51512(10) 0.0273(4) Uani 1 1 d . . . . .
C20 C 0.80254(7) 0.5301(3) 0.49096(13) 0.0427(5) Uani 1 1 d . . . . .
H20 H 0.820170 0.517195 0.459617 0.051 Uiso 1 1 calc R U . . .
C21 C 0.81801(6) 0.6011(3) 0.55693(12) 0.0439(5) Uani 1 1 d . . . . .
H21 H 0.846254 0.636415 0.570570 0.053 Uiso 1 1 calc R U . . .
C22 C 0.79188(5) 0.6236(2) 0.60684(10) 0.0355(4) Uani 1 1 d . . . . .
C23 C 0.74897(5) 0.5727(2) 0.58577(9) 0.0283(3) Uani 1 1 d . . . . .
C24 C 0.80668(6) 0.6966(3) 0.67630(12) 0.0470(5) Uani 1 1 d . . . . .
H24 H 0.834930 0.730353 0.692684 0.056 Uiso 1 1 calc R U . . .
C25 C 0.77948(7) 0.7180(3) 0.71975(11) 0.0518(5) Uani 1 1 d . . . . .
H25 H 0.788988 0.766603 0.765885 0.062 Uiso 1 1 calc R U . . .
C26 C 0.73734(6) 0.6663(3) 0.69439(10) 0.0461(5) Uani 1 1 d . . . . .
H26 H 0.718946 0.683456 0.724151 0.055 Uiso 1 1 calc R U . . .
N1 N 0.52654(4) 0.46837(18) 0.41675(8) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.69103(4) 0.4446(2) 0.49638(7) 0.0293(3) Uani 1 1 d . . . . .
N3 N 0.72230(4) 0.5936(2) 0.62958(8) 0.0328(3) Uani 1 1 d . . . . .
O1 O 0.62459(4) 0.77446(17) 0.55917(8) 0.0421(3) Uani 1 1 d . . . . .
O2 O 0.58139(6) 0.99966(16) 0.53421(10) 0.0571(5) Uani 1 1 d . . . . .
O3 O 0.59279(4) 0.45549(17) 0.48866(7) 0.0357(3) Uani 1 1 d . . . . .
O4 O 0.60315(4) 0.63667(16) 0.22275(7) 0.0371(3) Uani 1 1 d . . . . .
O5 O 0.64665(4) 0.43582(19) 0.19681(7) 0.0410(3) Uani 1 1 d . . . . .
O1W O 0.64012(4) 0.22387(17) 0.61749(7) 0.0365(3) Uani 1 1 d D . . . .
H1A H 0.6222(6) 0.151(3) 0.5878(11) 0.055 Uiso 1 1 d D U . . .
H1B H 0.6286(7) 0.246(3) 0.6545(9) 0.055 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2210(13) . ?
Cd1 O5 2.2748(12) 6_566 ?
Cd1 O3 2.2818(12) . ?
Cd1 O1W 2.3096(13) . ?
Cd1 N3 2.3579(14) . ?
Cd1 N2 2.3582(14) . ?
C1 O2 1.241(2) . ?
C1 O1 1.247(2) . ?
C1 C2 1.519(2) . ?
C2 C3 1.369(2) . ?
C2 C6 1.440(2) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.354(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.357(2) . ?
C5 H5 0.9300 . ?
C6 O3 1.247(2) . ?
C6 N1 1.395(2) . ?
C7 N1 1.470(2) . ?
C7 C8 1.511(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.385(2) . ?
C8 C9 1.394(3) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(2) . ?
C12 C14 1.512(2) . ?
C13 H13 0.9300 . ?
C14 O4 1.246(2) . ?
C14 O5 1.262(2) . ?
C15 N2 1.321(2) . ?
C15 C16 1.403(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(2) . ?
C18 C20 1.433(3) . ?
C19 N2 1.355(2) . ?
C19 C23 1.441(2) . ?
C20 C21 1.342(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.434(3) . ?
C21 H21 0.9300 . ?
C22 C24 1.401(3) . ?
C22 C23 1.408(2) . ?
C23 N3 1.354(2) . ?
C24 C25 1.363(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9300 . ?
C26 N3 1.326(2) . ?
C26 H26 0.9300 . ?
O1W H1A 0.897(10) . ?
O1W H1B 0.892(10) . ?

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 O5 83.56(5) . 6_566 ?
O1 Cd1 O3 78.21(5) . . ?
O5 Cd1 O3 122.21(5) 6_566 . ?
O1 Cd1 O1W 146.06(5) . . ?
O5 Cd1 O1W 81.03(5) 6_566 . ?
O3 Cd1 O1W 84.78(5) . . ?
O1 Cd1 N3 96.43(5) . . ?
O5 Cd1 N3 82.43(5) 6_566 . ?
O3 Cd1 N3 153.34(5) . . ?
O1W Cd1 N3 111.17(5) . . ?
O1 Cd1 N2 107.83(5) . . ?
O5 Cd1 N2 151.56(5) 6_566 . ?
O3 Cd1 N2 86.02(5) . . ?
O1W Cd1 N2 99.94(5) . . ?
N3 Cd1 N2 70.64(5) . . ?
O2 C1 O1 123.55(17) . . ?
O2 C1 C2 116.36(16) . . ?
O1 C1 C2 120.09(15) . . ?
C3 C2 C6 118.91(15) . . ?
C3 C2 C1 118.03(15) . . ?
C6 C2 C1 123.03(14) . . ?
C2 C3 C4 122.97(17) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.84(17) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 N1 121.20(17) . . ?
C4 C5 H5 119.4 . . ?
N1 C5 H5 119.4 . . ?
O3 C6 N1 116.46(15) . . ?
O3 C6 C2 127.82(15) . . ?
N1 C6 C2 115.73(14) . . ?
N1 C7 C8 114.54(14) . . ?
N1 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C13 C8 C9 118.38(16) . . ?
C13 C8 C7 124.53(15) . . ?
C9 C8 C7 117.07(15) . . ?
C10 C9 C8 121.08(18) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.12(19) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.74(18) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.75(16) . . ?
C11 C12 C14 119.40(15) . . ?
C13 C12 C14 120.84(15) . . ?
C8 C13 C12 120.85(15) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O4 C14 O5 124.71(17) . . ?
O4 C14 C12 118.82(15) . . ?
O5 C14 C12 116.47(15) . . ?
N2 C15 C16 122.82(17) . . ?
N2 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C17 C16 C15 118.91(18) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.09(17) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 117.32(18) . . ?
C17 C18 C20 122.96(18) . . ?
C19 C18 C20 119.72(18) . . ?
N2 C19 C18 122.23(16) . . ?
N2 C19 C23 118.62(15) . . ?
C18 C19 C23 119.15(16) . . ?
C21 C20 C18 120.90(18) . . ?
C21 C20 H20 119.5 . . ?
C18 C20 H20 119.5 . . ?
C20 C21 C22 121.31(18) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C24 C22 C23 117.36(17) . . ?
C24 C22 C21 123.30(17) . . ?
C23 C22 C21 119.33(17) . . ?
N3 C23 C22 122.42(16) . . ?
N3 C23 C19 118.01(15) . . ?
C22 C23 C19 119.57(16) . . ?
C25 C24 C22 119.69(18) . . ?
C25 C24 H24 120.2 . . ?
C22 C24 H24 120.2 . . ?
C24 C25 C26 119.35(18) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N3 C26 C25 122.79(18) . . ?
N3 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C5 N1 C6 123.34(15) . . ?
C5 N1 C7 118.90(15) . . ?
C6 N1 C7 117.76(14) . . ?
C15 N2 C19 118.63(15) . . ?
C15 N2 Cd1 125.18(12) . . ?
C19 N2 Cd1 116.12(11) . . ?
C26 N3 C23 118.37(15) . . ?
C26 N3 Cd1 125.08(12) . . ?
C23 N3 Cd1 116.51(11) . . ?
C1 O1 Cd1 137.32(11) . . ?
C6 O3 Cd1 130.04(11) . . ?
C14 O5 Cd1 124.80(11) . 6_565 ?
Cd1 O1W H1A 121.3(15) . . ?
Cd1 O1W H1B 100.6(16) . . ?
H1A O1W H1B 106(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
O2 C1 C2 C3 -2.2(2) . . . . ?
O1 C1 C2 C3 178.57(16) . . . . ?
O2 C1 C2 C6 175.63(18) . . . . ?
O1 C1 C2 C6 -3.6(2) . . . . ?
C6 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C4 177.04(16) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 N1 1.3(3) . . . . ?
C3 C2 C6 O3 -179.03(17) . . . . ?
C1 C2 C6 O3 3.1(3) . . . . ?
C3 C2 C6 N1 1.3(2) . . . . ?
C1 C2 C6 N1 -176.56(14) . . . . ?
N1 C7 C8 C13 3.6(2) . . . . ?
N1 C7 C8 C9 -177.62(17) . . . . ?
C13 C8 C9 C10 1.5(3) . . . . ?
C7 C8 C9 C10 -177.4(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 -1.8(4) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C14 -179.4(2) . . . . ?
C9 C8 C13 C12 -2.9(3) . . . . ?
C7 C8 C13 C12 175.88(15) . . . . ?
C11 C12 C13 C8 2.0(2) . . . . ?
C14 C12 C13 C8 -178.23(15) . . . . ?
C11 C12 C14 O4 158.72(17) . . . . ?
C13 C12 C14 O4 -21.0(2) . . . . ?
C11 C12 C14 O5 -21.6(2) . . . . ?
C13 C12 C14 O5 158.68(16) . . . . ?
N2 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C17 C18 C20 179.90(19) . . . . ?
C17 C18 C19 N2 0.0(3) . . . . ?
C20 C18 C19 N2 -179.96(16) . . . . ?
C17 C18 C19 C23 179.62(16) . . . . ?
C20 C18 C19 C23 -0.4(2) . . . . ?
C17 C18 C20 C21 -179.2(2) . . . . ?
C19 C18 C20 C21 0.7(3) . . . . ?
C18 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C24 179.8(2) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C24 C22 C23 N3 0.7(3) . . . . ?
C21 C22 C23 N3 -178.58(17) . . . . ?
C24 C22 C23 C19 -179.42(17) . . . . ?
C21 C22 C23 C19 1.3(3) . . . . ?
N2 C19 C23 N3 -1.2(2) . . . . ?
C18 C19 C23 N3 179.23(15) . . . . ?
N2 C19 C23 C22 178.94(16) . . . . ?
C18 C19 C23 C22 -0.7(2) . . . . ?
C23 C22 C24 C25 -1.0(3) . . . . ?
C21 C22 C24 C25 178.2(2) . . . . ?
C22 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 N3 1.2(4) . . . . ?
C4 C5 N1 C6 -0.9(3) . . . . ?
C4 C5 N1 C7 178.45(17) . . . . ?
O3 C6 N1 C5 179.86(16) . . . . ?
C2 C6 N1 C5 -0.4(2) . . . . ?
O3 C6 N1 C7 0.5(2) . . . . ?
C2 C6 N1 C7 -179.79(13) . . . . ?
C8 C7 N1 C5 98.22(18) . . . . ?
C8 C7 N1 C6 -82.38(18) . . . . ?
C16 C15 N2 C19 -0.2(3) . . . . ?
C16 C15 N2 Cd1 176.82(14) . . . . ?
C18 C19 N2 C15 0.1(2) . . . . ?
C23 C19 N2 C15 -179.51(16) . . . . ?
C18 C19 N2 Cd1 -177.16(12) . . . . ?
C23 C19 N2 Cd1 3.24(19) . . . . ?
C25 C26 N3 C23 -1.5(3) . . . . ?
C25 C26 N3 Cd1 -179.09(17) . . . . ?
C22 C23 N3 C26 0.6(3) . . . . ?
C19 C23 N3 C26 -179.33(17) . . . . ?
C22 C23 N3 Cd1 178.36(13) . . . . ?
C19 C23 N3 Cd1 -1.5(2) . . . . ?
O2 C1 O1 Cd1 167.45(16) . . . . ?
C2 C1 O1 Cd1 -13.4(3) . . . . ?
N1 C6 O3 Cd1 -167.89(11) . . . . ?
C2 C6 O3 Cd1 12.4(3) . . . . ?
O4 C14 O5 Cd1 -53.1(2) . . . 6_565 ?
C12 C14 O5 Cd1 127.23(13) . . . 6_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O4 0.93 2.65 3.269(2) 124.9 2_655 yes
C7 H7B O2 0.97 2.49 3.438(2) 165.4 1_545 yes
C15 H15 O3 0.93 2.63 3.213(2) 121.4 . yes
C26 H26 O5 0.93 2.45 3.064(2) 123.3 6_566 yes
O1W H1A O2 0.897(10) 1.855(10) 2.749(2) 174(2) 1_545 yes
O1W H1B O4 0.892(10) 1.925(12) 2.7892(18) 163(2) 6_566 yes

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.047

