# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

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

data_A
_database_code_depnum_ccdc_archive 'CCDC 2305337'
loop_
_audit_author_name
_audit_author_address
'Han-Yuan Gong'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_A                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01586 Ang.  
RESPONSE: Due to the disorder of solvent ethanol molecule.
;
# end Validation Reply Form 
_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            'C28 H20 Cl2 N2 O3'
_chemical_formula_weight         503.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

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

_cell_length_a                   23.523(2)
_cell_length_b                   3.9699(5)
_cell_length_c                   25.723(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.829(12)
_cell_angle_gamma                90
_cell_volume                     2197.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    169.98(11)
_cell_measurement_reflns_used    3057
_cell_measurement_theta_min      2.151
_cell_measurement_theta_max      62.493

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.962
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.71064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      169.98(11)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            8035
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         62.493
_diffrn_reflns_theta_full        62.493
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.865
_reflns_number_total             3057
_reflns_number_gt                2272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_max     0.719
_reflns_Friedel_fraction_full    0.719

_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       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.07(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3057
_refine_ls_number_parameters     319
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.1025
_refine_ls_wR_factor_ref         0.2706
_refine_ls_wR_factor_gt          0.2495
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5231(4) 0.376(3) 0.7006(4) 0.057(2) Uani 1 1 d . . . . .
N2 N 0.3829(4) 0.016(3) 0.6522(3) 0.052(2) Uani 1 1 d . . . . .
Cl1 Cl 0.57331(12) -0.1472(10) 0.96584(10) 0.0674(9) Uani 1 1 d . . . . .
Cl2 Cl 0.43845(11) -0.5130(8) 0.91843(10) 0.0606(9) Uani 1 1 d . . . . .
O1 O 0.5850(4) 0.717(3) 0.6556(4) 0.071(2) Uani 1 1 d . . . . .
O2 O 0.2907(3) -0.035(2) 0.5523(3) 0.064(2) Uani 1 1 d . . . . .
O3 O 0.4238(9) 0.513(6) 0.5619(6) 0.115(4) Uani 0.67 1 d D U P A 1
H3A H 0.448288 0.358158 0.575923 0.172 Uiso 0.67 1 calc R U P A 1
O3A O 0.407(3) 0.75(2) 0.563(3) 0.20(2) Uani 0.33 1 d D U P B 2
H3AA H 0.439531 0.858583 0.578793 0.297 Uiso 0.33 1 calc R U P B 2
C1 C 0.5815(5) 0.467(3) 0.7366(5) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.6151(5) 0.668(4) 0.7105(5) 0.064(3) Uani 1 1 d . . . . .
C3 C 0.6744(6) 0.770(3) 0.7441(5) 0.067(3) Uani 1 1 d . . . . .
H3B H 0.696903 0.883737 0.727076 0.080 Uiso 1 1 calc R U . . .
C4 C 0.7019(6) 0.713(4) 0.8008(6) 0.075(4) Uani 1 1 d . . . . .
H4A H 0.740968 0.805116 0.821566 0.091 Uiso 1 1 calc R U . . .
C5 C 0.6731(5) 0.520(4) 0.8292(5) 0.066(3) Uani 1 1 d . . . . .
H5A H 0.693548 0.464965 0.867483 0.080 Uiso 1 1 calc R U . . .
C6 C 0.6121(4) 0.414(3) 0.7970(4) 0.051(3) Uani 1 1 d . . . . .
C7 C 0.5770(5) 0.219(3) 0.8217(5) 0.059(3) Uani 1 1 d . . . . .
C8 C 0.5902(5) 0.115(3) 0.8790(5) 0.060(3) Uani 1 1 d . . . . .
H8A H 0.628716 0.168515 0.907333 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5493(4) -0.058(3) 0.8939(4) 0.047(3) Uani 1 1 d . . . . .
C10 C 0.4889(4) -0.155(4) 0.8531(4) 0.056(3) Uani 1 1 d . . . . .
C11 C 0.4785(4) -0.061(3) 0.7993(4) 0.047(2) Uani 1 1 d . . . . .
C12 C 0.5204(5) 0.124(3) 0.7836(4) 0.054(3) Uani 1 1 d . . . . .
C13 C 0.4932(5) 0.194(3) 0.7255(4) 0.056(3) Uani 1 1 d . . . . .
C14 C 0.4275(4) 0.031(3) 0.7010(4) 0.056(3) Uani 1 1 d . . . . .
C15 C 0.4239(4) -0.109(3) 0.7498(4) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.3736(4) -0.274(3) 0.7518(4) 0.052(3) Uani 1 1 d . . . . .
C17 C 0.3825(5) -0.393(3) 0.8068(4) 0.054(3) Uani 1 1 d . . . . .
H17A H 0.350203 -0.512102 0.810397 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4358(5) -0.342(3) 0.8551(4) 0.054(3) Uani 1 1 d . . . . .
C19 C 0.3294(4) -0.145(3) 0.6494(4) 0.052(2) Uani 1 1 d . . . . .
C20 C 0.3214(4) -0.294(3) 0.6966(4) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.2648(5) -0.452(3) 0.6886(4) 0.060(3) Uani 1 1 d . . . . .
H21A H 0.259605 -0.550236 0.719180 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2169(5) -0.460(4) 0.6350(5) 0.060(3) Uani 1 1 d . . . . .
H22A H 0.179484 -0.562079 0.629928 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2241(5) -0.317(3) 0.5889(5) 0.061(3) Uani 1 1 d . . . . .
H23A H 0.191077 -0.320105 0.553329 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2798(5) -0.169(3) 0.5952(4) 0.056(3) Uani 1 1 d . . . . .
C25 C 0.6135(7) 0.912(3) 0.6259(6) 0.075(4) Uani 1 1 d . . . . .
H25A H 0.586023 0.924678 0.586424 0.112 Uiso 1 1 calc R U . . .
H25B H 0.621750 1.134792 0.641690 0.112 Uiso 1 1 calc R U . . .
H25C H 0.651752 0.807292 0.629759 0.112 Uiso 1 1 calc R U . . .
C26 C 0.2442(6) -0.066(4) 0.4976(5) 0.077(4) Uani 1 1 d . . . . .
H26A H 0.257508 0.039785 0.470868 0.116 Uiso 1 1 calc R U . . .
H26B H 0.236033 -0.299840 0.488314 0.116 Uiso 1 1 calc R U . . .
H26C H 0.206983 0.041826 0.496109 0.116 Uiso 1 1 calc R U . . .
C27 C 0.3320(12) 0.390(11) 0.4519(9) 0.115(4) Uani 0.67 1 d D U P A 1
H27A H 0.344534 0.260352 0.426864 0.172 Uiso 0.67 1 calc R U P A 1
H27B H 0.298797 0.276828 0.457338 0.172 Uiso 0.67 1 calc R U P A 1
H27C H 0.318025 0.608290 0.435482 0.172 Uiso 0.67 1 calc R U P A 1
C28 C 0.3842(12) 0.430(10) 0.5061(8) 0.115(4) Uani 0.67 1 d D U P A 1
H28A H 0.393515 0.190807 0.510932 0.138 Uiso 0.67 1 calc R U P A 1
H28B H 0.412157 0.512166 0.489742 0.138 Uiso 0.67 1 calc R U P A 1
C27A C 0.357(5) 0.39(3) 0.469(4) 0.20(2) Uani 0.33 1 d D U P B 2
H27D H 0.372200 0.263615 0.445938 0.297 Uiso 0.33 1 calc R U P B 2
H27E H 0.333711 0.246846 0.483400 0.297 Uiso 0.33 1 calc R U P B 2
H27F H 0.330369 0.568754 0.446976 0.297 Uiso 0.33 1 calc R U P B 2
C28A C 0.411(3) 0.54(3) 0.519(4) 0.20(2) Uani 0.33 1 d D U P B 2
H28C H 0.437481 0.355096 0.537873 0.238 Uiso 0.33 1 calc R U P B 2
H28D H 0.434173 0.673621 0.501832 0.238 Uiso 0.33 1 calc R U P B 2


_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
N1 C13 1.341(16) . ?
N1 C1 1.359(15) . ?
N2 C14 1.271(12) . ?
N2 C19 1.387(14) . ?
Cl1 C9 1.740(10) . ?
Cl2 C18 1.743(12) . ?
O1 C2 1.314(15) . ?
O1 C25 1.430(16) . ?
O2 C24 1.340(14) . ?
O2 C26 1.396(13) . ?
O3 C28 1.398(12) . ?
O3 H3A 0.8200 . ?
O3A C28A 1.452(14) . ?
O3A H3AA 0.8200 . ?
C1 C6 1.440(16) . ?
C1 C2 1.462(18) . ?
C2 C3 1.372(17) . ?
C3 C4 1.35(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.41(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.401(15) . ?
C5 H5A 0.9300 . ?
C6 C7 1.453(17) . ?
C7 C12 1.350(15) . ?
C7 C8 1.440(17) . ?
C8 C9 1.355(17) . ?
C8 H8A 0.9300 . ?
C9 C10 1.435(14) . ?
C10 C11 1.357(15) . ?
C10 C18 1.470(18) . ?
C11 C12 1.411(16) . ?
C11 C15 1.411(13) . ?
C12 C13 1.395(16) . ?
C13 C14 1.553(15) . ?
C14 C15 1.406(16) . ?
C15 C16 1.372(16) . ?
C16 C17 1.424(15) . ?
C16 C20 1.457(14) . ?
C17 C18 1.378(15) . ?
C17 H17A 0.9300 . ?
C19 C24 1.414(14) . ?
C19 C20 1.433(15) . ?
C20 C21 1.408(15) . ?
C21 C22 1.383(15) . ?
C21 H21A 0.9300 . ?
C22 C23 1.386(17) . ?
C22 H22A 0.9300 . ?
C23 C24 1.385(17) . ?
C23 H23A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.447(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27A C28A 1.513(14) . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C28A H28C 0.9700 . ?
C28A H28D 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
C13 N1 C1 113.5(9) . . ?
C14 N2 C19 116.3(9) . . ?
C2 O1 C25 119.2(10) . . ?
C24 O2 C26 117.4(10) . . ?
C28 O3 H3A 109.5 . . ?
C28A O3A H3AA 109.5 . . ?
N1 C1 C6 128.5(10) . . ?
N1 C1 C2 114.7(10) . . ?
C6 C1 C2 116.6(10) . . ?
O1 C2 C3 127.2(12) . . ?
O1 C2 C1 114.6(10) . . ?
C3 C2 C1 118.1(12) . . ?
C4 C3 C2 123.5(13) . . ?
C4 C3 H3B 118.2 . . ?
C2 C3 H3B 118.2 . . ?
C3 C4 C5 121.9(12) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 116.7(11) . . ?
C6 C5 H5A 121.7 . . ?
C4 C5 H5A 121.7 . . ?
C5 C6 C1 122.7(10) . . ?
C5 C6 C7 121.9(10) . . ?
C1 C6 C7 115.2(9) . . ?
C12 C7 C8 113.8(11) . . ?
C12 C7 C6 113.6(10) . . ?
C8 C7 C6 132.6(10) . . ?
C9 C8 C7 123.4(10) . . ?
C9 C8 H8A 118.3 . . ?
C7 C8 H8A 118.3 . . ?
C8 C9 C10 122.4(10) . . ?
C8 C9 Cl1 116.1(8) . . ?
C10 C9 Cl1 121.5(8) . . ?
C11 C10 C9 112.8(10) . . ?
C11 C10 C18 111.6(8) . . ?
C9 C10 C18 135.6(10) . . ?
C10 C11 C12 125.2(9) . . ?
C10 C11 C15 127.4(10) . . ?
C12 C11 C15 107.3(9) . . ?
C7 C12 C13 127.8(11) . . ?
C7 C12 C11 122.3(10) . . ?
C13 C12 C11 109.9(9) . . ?
N1 C13 C12 121.2(10) . . ?
N1 C13 C14 131.2(9) . . ?
C12 C13 C14 107.6(10) . . ?
N2 C14 C15 122.6(10) . . ?
N2 C14 C13 135.1(11) . . ?
C15 C14 C13 102.2(8) . . ?
C16 C15 C14 126.0(9) . . ?
C16 C15 C11 121.0(9) . . ?
C14 C15 C11 113.0(9) . . ?
C15 C16 C17 114.5(8) . . ?
C15 C16 C20 112.9(9) . . ?
C17 C16 C20 132.7(10) . . ?
C18 C17 C16 124.1(11) . . ?
C18 C17 H17A 117.9 . . ?
C16 C17 H17A 117.9 . . ?
C17 C18 C10 121.4(10) . . ?
C17 C18 Cl2 117.4(9) . . ?
C10 C18 Cl2 121.3(7) . . ?
N2 C19 C24 117.0(10) . . ?
N2 C19 C20 125.0(8) . . ?
C24 C19 C20 118.0(10) . . ?
C21 C20 C19 120.0(9) . . ?
C21 C20 C16 122.9(10) . . ?
C19 C20 C16 117.2(9) . . ?
C22 C21 C20 119.8(11) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 120.8(10) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C24 C23 C22 120.7(10) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
O2 C24 C23 124.1(9) . . ?
O2 C24 C19 115.4(10) . . ?
C23 C24 C19 120.6(11) . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 C27 166(3) . . ?
O3 C28 H28A 94.5 . . ?
C27 C28 H28A 94.5 . . ?
O3 C28 H28B 94.5 . . ?
C27 C28 H28B 94.5 . . ?
H28A C28 H28B 103.2 . . ?
C28A C27A H27D 109.5 . . ?
C28A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C28A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
O3A C28A C27A 126(3) . . ?
O3A C28A H28C 105.8 . . ?
C27A C28A H28C 105.8 . . ?
O3A C28A H28D 105.8 . . ?
C27A C28A H28D 105.8 . . ?
H28C C28A H28D 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
C13 N1 C1 C6 -4.7(18) . . . . ?
C13 N1 C1 C2 -179.5(11) . . . . ?
C25 O1 C2 C3 -4(2) . . . . ?
C25 O1 C2 C1 179.7(11) . . . . ?
N1 C1 C2 O1 -3.3(17) . . . . ?
C6 C1 C2 O1 -178.7(11) . . . . ?
N1 C1 C2 C3 -179.9(11) . . . . ?
C6 C1 C2 C3 4.6(17) . . . . ?
O1 C2 C3 C4 179.2(14) . . . . ?
C1 C2 C3 C4 -5(2) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 C6 -6(2) . . . . ?
C4 C5 C6 C1 6.1(19) . . . . ?
C4 C5 C6 C7 -178.6(12) . . . . ?
N1 C1 C6 C5 179.6(12) . . . . ?
C2 C1 C6 C5 -5.7(17) . . . . ?
N1 C1 C6 C7 4.0(18) . . . . ?
C2 C1 C6 C7 178.7(11) . . . . ?
C5 C6 C7 C12 -176.7(12) . . . . ?
C1 C6 C7 C12 -1.0(15) . . . . ?
C5 C6 C7 C8 5(2) . . . . ?
C1 C6 C7 C8 -179.2(13) . . . . ?
C12 C7 C8 C9 -1.1(18) . . . . ?
C6 C7 C8 C9 177.1(12) . . . . ?
C7 C8 C9 C10 0.7(19) . . . . ?
C7 C8 C9 Cl1 -177.9(9) . . . . ?
C8 C9 C10 C11 0.9(17) . . . . ?
Cl1 C9 C10 C11 179.5(8) . . . . ?
C8 C9 C10 C18 178.9(13) . . . . ?
Cl1 C9 C10 C18 -3(2) . . . . ?
C9 C10 C11 C12 -2.2(17) . . . . ?
C18 C10 C11 C12 179.3(11) . . . . ?
C9 C10 C11 C15 -178.2(11) . . . . ?
C18 C10 C11 C15 3.4(17) . . . . ?
C8 C7 C12 C13 177.9(12) . . . . ?
C6 C7 C12 C13 -0.7(19) . . . . ?
C8 C7 C12 C11 -0.1(17) . . . . ?
C6 C7 C12 C11 -178.7(10) . . . . ?
C10 C11 C12 C7 1.9(18) . . . . ?
C15 C11 C12 C7 178.6(11) . . . . ?
C10 C11 C12 C13 -176.4(11) . . . . ?
C15 C11 C12 C13 0.3(13) . . . . ?
C1 N1 C13 C12 2.6(17) . . . . ?
C1 N1 C13 C14 -178.2(12) . . . . ?
C7 C12 C13 N1 0(2) . . . . ?
C11 C12 C13 N1 178.1(11) . . . . ?
C7 C12 C13 C14 -179.5(12) . . . . ?
C11 C12 C13 C14 -1.3(14) . . . . ?
C19 N2 C14 C15 0.5(17) . . . . ?
C19 N2 C14 C13 -176.5(13) . . . . ?
N1 C13 C14 N2 0(2) . . . . ?
C12 C13 C14 N2 179.1(13) . . . . ?
N1 C13 C14 C15 -177.5(13) . . . . ?
C12 C13 C14 C15 1.8(13) . . . . ?
N2 C14 C15 C16 0(2) . . . . ?
C13 C14 C15 C16 177.5(12) . . . . ?
N2 C14 C15 C11 -179.4(11) . . . . ?
C13 C14 C15 C11 -1.7(13) . . . . ?
C10 C11 C15 C16 -1.7(18) . . . . ?
C12 C11 C15 C16 -178.2(11) . . . . ?
C10 C11 C15 C14 177.5(12) . . . . ?
C12 C11 C15 C14 1.0(13) . . . . ?
C14 C15 C16 C17 179.8(11) . . . . ?
C11 C15 C16 C17 -1.1(16) . . . . ?
C14 C15 C16 C20 0.0(17) . . . . ?
C11 C15 C16 C20 179.1(10) . . . . ?
C15 C16 C17 C18 1.8(16) . . . . ?
C20 C16 C17 C18 -178.4(12) . . . . ?
C16 C17 C18 C10 0.1(18) . . . . ?
C16 C17 C18 Cl2 -178.8(9) . . . . ?
C11 C10 C18 C17 -2.5(16) . . . . ?
C9 C10 C18 C17 179.5(13) . . . . ?
C11 C10 C18 Cl2 176.4(8) . . . . ?
C9 C10 C18 Cl2 -2(2) . . . . ?
C14 N2 C19 C24 -178.7(12) . . . . ?
C14 N2 C19 C20 -0.4(17) . . . . ?
N2 C19 C20 C21 -180.0(12) . . . . ?
C24 C19 C20 C21 -1.6(17) . . . . ?
N2 C19 C20 C16 0.1(17) . . . . ?
C24 C19 C20 C16 178.4(11) . . . . ?
C15 C16 C20 C21 -179.8(11) . . . . ?
C17 C16 C20 C21 0.4(19) . . . . ?
C15 C16 C20 C19 0.1(15) . . . . ?
C17 C16 C20 C19 -179.7(12) . . . . ?
C19 C20 C21 C22 -0.4(18) . . . . ?
C16 C20 C21 C22 179.6(11) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C26 O2 C24 C23 -4.1(19) . . . . ?
C26 O2 C24 C19 177.2(12) . . . . ?
C22 C23 C24 O2 178.0(12) . . . . ?
C22 C23 C24 C19 -3(2) . . . . ?
N2 C19 C24 O2 0.7(17) . . . . ?
C20 C19 C24 O2 -177.8(10) . . . . ?
N2 C19 C24 C23 -178.0(11) . . . . ?
C20 C19 C24 C23 3.5(18) . . . . ?

_refine_diff_density_max         1.247
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.130



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

data_A_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2305344'
loop_
_audit_author_name
_audit_author_address
'Han-Yuan Gong'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 Cl4 N4 O9 Zn'
_chemical_formula_weight         777.67
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.9906(6)
_cell_length_b                   39.8868(16)
_cell_length_c                   13.6742(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5994.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      62.491
_cell_measurement_theta_min      3.417
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        62.491
_diffrn_reflns_theta_max         62.491
_diffrn_reflns_theta_min         3.417
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3777
_reflns_number_total             4848
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         4848
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2319
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.76910(11) 0.61859(3) 0.56289(7) 0.0470(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8720(2) 0.65064(6) -0.06798(14) 0.0557(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6874(2) 0.58991(6) -0.11013(14) 0.0573(6) Uani 1 1 d . . . . .
Cl3 Cl 0.4136(5) 0.750000 0.8472(3) 0.0930(14) Uani 1 2 d DS T P . .
Cl4 Cl 0.2704(4) 0.750000 0.5550(3) 0.0871(12) Uani 1 2 d DS T P . .
Cl5 Cl 0.5500(5) 0.750000 0.3919(4) 0.1011(15) Uani 1 2 d DS T P . .
Cl6 Cl 0.8165(6) 0.750000 0.2766(4) 0.1208(19) Uani 1 2 d DS T P . .
O1 O 0.9413(6) 0.64656(15) 0.5728(4) 0.0539(16) Uani 1 1 d . . . . .
O2 O 0.4333(6) 0.53889(14) 0.4830(4) 0.0531(15) Uani 1 1 d . . . . .
O3 O 0.7074(6) 0.65183(16) 0.6714(5) 0.0620(17) Uani 1 1 d . . . . .
O4 O 0.6769(6) 0.67080(16) 0.5267(5) 0.0607(17) Uani 1 1 d . . . . .
O5 O 0.6147(7) 0.69943(17) 0.6531(5) 0.076(2) Uani 1 1 d . . . . .
O6 O 0.8426(7) 0.58963(16) 0.6707(5) 0.0627(17) Uani 1 1 d . . . . .
O7 O 0.8370(6) 0.55509(18) 0.5499(4) 0.0640(17) Uani 1 1 d . . . . .
O8 O 0.9037(7) 0.53884(17) 0.6917(5) 0.0718(19) Uani 1 1 d . . . . .
O9 O 0.6054(5) 0.59611(15) 0.5589(4) 0.0503(15) Uani 1 1 d . . . . .
H9A H 0.614141 0.581071 0.516432 0.075 Uiso 1 1 calc R U . . .
N1 N 0.8289(6) 0.62421(17) 0.4171(5) 0.0435(16) Uani 1 1 d . . . . .
N2 N 0.5890(7) 0.57169(16) 0.3730(4) 0.0438(16) Uani 1 1 d . . . . .
N3 N 0.6661(8) 0.6751(2) 0.6163(6) 0.060(2) Uani 1 1 d . . . . .
N4 N 0.8614(7) 0.56029(19) 0.6359(5) 0.0515(18) Uani 1 1 d . . . . .
C1 C 0.9264(8) 0.6469(2) 0.4019(6) 0.0425(19) Uani 1 1 d . . . . .
C2 C 0.9827(8) 0.6593(2) 0.4864(6) 0.046(2) Uani 1 1 d . . . . .
C3 C 1.0747(9) 0.6822(2) 0.4803(6) 0.055(2) Uani 1 1 d . . . . .
H3A H 1.111288 0.690834 0.538018 0.066 Uiso 1 1 calc R U . . .
C4 C 1.1151(9) 0.6931(2) 0.3873(7) 0.057(2) Uani 1 1 d . . . . .
H4A H 1.179947 0.708800 0.383143 0.068 Uiso 1 1 calc R U . . .
C5 C 1.0627(8) 0.6814(2) 0.3032(6) 0.049(2) Uani 1 1 d . . . . .
H5A H 1.091008 0.689064 0.241492 0.059 Uiso 1 1 calc R U . . .
C6 C 0.9674(8) 0.6582(2) 0.3082(5) 0.0411(19) Uani 1 1 d . . . . .
C7 C 0.9057(7) 0.64482(19) 0.2240(5) 0.0405(18) Uani 1 1 d . . . . .
C8 C 0.9209(8) 0.6520(2) 0.1222(6) 0.0441(19) Uani 1 1 d . . . . .
H8A H 0.980539 0.667930 0.103051 0.053 Uiso 1 1 calc R U . . .
C9 C 0.8512(8) 0.6364(2) 0.0504(5) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.7612(8) 0.6117(2) 0.0734(5) 0.0428(19) Uani 1 1 d . . . . .
C11 C 0.6786(8) 0.5911(2) 0.0162(5) 0.0430(19) Uani 1 1 d . . . . .
C12 C 0.5924(8) 0.5705(2) 0.0596(6) 0.0437(19) Uani 1 1 d . . . . .
H12A H 0.540641 0.557646 0.018471 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5777(8) 0.5678(2) 0.1627(5) 0.0412(19) Uani 1 1 d . . . . .
C14 C 0.6593(7) 0.5861(2) 0.2161(5) 0.0407(19) Uani 1 1 d . . . . .
C15 C 0.6655(8) 0.5879(2) 0.3189(5) 0.043(2) Uani 1 1 d . . . . .
C16 C 0.7754(8) 0.61269(19) 0.3385(5) 0.0406(18) Uani 1 1 d . . . . .
C17 C 0.8158(7) 0.62242(19) 0.2458(6) 0.0398(18) Uani 1 1 d . . . . .
C18 C 0.7466(8) 0.6067(2) 0.1717(6) 0.0429(19) Uani 1 1 d . . . . .
C19 C 0.5024(8) 0.55213(19) 0.3252(5) 0.0414(19) Uani 1 1 d . . . . .
C20 C 0.4928(8) 0.5489(2) 0.2206(5) 0.0417(19) Uani 1 1 d . . . . .
C21 C 0.4014(8) 0.5285(2) 0.1818(6) 0.046(2) Uani 1 1 d . . . . .
H21A H 0.393158 0.526388 0.112972 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3233(9) 0.5115(2) 0.2428(7) 0.057(2) Uani 1 1 d . . . . .
H22A H 0.262467 0.497403 0.215703 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3325(9) 0.5148(2) 0.3436(6) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.277142 0.503000 0.384384 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4188(8) 0.5346(2) 0.3853(6) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.9936(10) 0.6583(2) 0.6625(6) 0.061(3) Uani 1 1 d . . . . .
H25A H 0.954755 0.646876 0.717743 0.091 Uiso 1 1 calc R U . . .
H25B H 1.081065 0.653509 0.662827 0.091 Uiso 1 1 calc R U . . .
H25C H 0.980740 0.682527 0.668288 0.091 Uiso 1 1 calc R U . . .
C26 C 0.3584(10) 0.5190(2) 0.5458(6) 0.059(3) Uani 1 1 d . . . . .
H26A H 0.377030 0.524306 0.614134 0.089 Uiso 1 1 calc R U . . .
H26B H 0.272589 0.523900 0.532594 0.089 Uiso 1 1 calc R U . . .
H26C H 0.374323 0.495197 0.533618 0.089 Uiso 1 1 calc R U . . .
C27 C 0.5538(10) 0.5818(2) 0.6456(6) 0.061(3) Uani 1 1 d . . . . .
H27A H 0.474312 0.572025 0.630107 0.091 Uiso 1 1 calc R U . . .
H27B H 0.607966 0.564346 0.670791 0.091 Uiso 1 1 calc R U . . .
H27C H 0.543692 0.599369 0.695109 0.091 Uiso 1 1 calc R U . . .
C28 C 0.319(2) 0.750000 0.7433(14) 0.208(17) Uani 1 2 d DS T P . .
H28A H 0.265910 0.730004 0.746558 0.249 Uiso 0.5 1 calc R U P . .
H28B H 0.265911 0.769996 0.746558 0.249 Uiso 0.5 1 calc R U P . .
C29 C 0.381(2) 0.750000 0.6469(16) 0.181(13) Uani 1 2 d DS T P . .
H29A H 0.433487 0.729872 0.640738 0.218 Uiso 0.5 1 calc R U P . .
H29B H 0.433487 0.770128 0.640738 0.218 Uiso 0.5 1 calc R U P . .
C30 C 0.6926(11) 0.750000 0.4508(11) 0.088(6) Uani 1 2 d DS T P . .
C31 C 0.7905(19) 0.7325(5) 0.3925(10) 0.083(7) Uani 0.5 1 d D . P . .


_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 2.201(7) . ?
Zn1 O3 2.103(6) . ?
Zn1 O4 2.368(6) . ?
Zn1 O6 2.039(6) . ?
Zn1 O9 2.011(6) . ?
Zn1 N1 2.111(6) . ?
Cl1 C9 1.731(7) . ?
Cl2 C11 1.731(8) . ?
Cl3 C28 1.760(10) . ?
Cl4 C29 1.751(10) . ?
Cl5 C30 1.763(9) . ?
Cl6 C31 1.755(10) . ?
Cl6 C31 1.755(10) 7_575 ?
O1 C2 1.364(10) . ?
O1 C25 1.433(10) . ?
O2 C24 1.356(9) . ?
O2 C26 1.429(10) . ?
O3 N3 1.278(10) . ?
O4 N3 1.244(9) . ?
O5 N3 1.230(10) . ?
O6 N4 1.280(9) . ?
O7 N4 1.224(9) . ?
O8 N4 1.237(9) . ?
O9 H9A 0.8400 . ?
O9 C27 1.432(10) . ?
N1 C1 1.418(11) . ?
N1 C16 1.307(10) . ?
N2 C15 1.294(11) . ?
N2 C19 1.394(11) . ?
C1 C2 1.401(11) . ?
C1 C6 1.431(11) . ?
C2 C3 1.365(13) . ?
C3 H3A 0.9500 . ?
C3 C4 1.415(13) . ?
C4 H4A 0.9500 . ?
C4 C5 1.367(12) . ?
C5 H5A 0.9500 . ?
C5 C6 1.400(12) . ?
C6 C7 1.439(11) . ?
C7 C8 1.430(11) . ?
C7 C17 1.365(11) . ?
C8 H8A 0.9500 . ?
C8 C9 1.391(12) . ?
C9 C10 1.431(12) . ?
C10 C11 1.455(12) . ?
C10 C18 1.369(11) . ?
C11 C12 1.386(12) . ?
C12 H12A 0.9500 . ?
C12 C13 1.424(11) . ?
C13 C14 1.368(11) . ?
C13 C20 1.437(12) . ?
C14 C15 1.409(11) . ?
C14 C18 1.401(12) . ?
C15 C16 1.584(12) . ?
C16 C17 1.399(11) . ?
C17 C18 1.414(11) . ?
C19 C20 1.440(11) . ?
C19 C24 1.419(12) . ?
C20 C21 1.396(12) . ?
C21 H21A 0.9500 . ?
C21 C22 1.375(12) . ?
C22 H22A 0.9500 . ?
C22 C23 1.388(13) . ?
C23 H23A 0.9500 . ?
C23 C24 1.358(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.485(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.510(10) 7_575 ?
C30 C31 1.510(10) . ?
C31 C31 1.40(4) 7_575 ?

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 O4 86.3(2) . . ?
O3 Zn1 O1 85.1(2) . . ?
O3 Zn1 O4 57.0(2) . . ?
O3 Zn1 N1 134.4(3) . . ?
O6 Zn1 O1 84.4(3) . . ?
O6 Zn1 O3 88.6(3) . . ?
O6 Zn1 O4 144.9(2) . . ?
O6 Zn1 N1 128.3(3) . . ?
O9 Zn1 O1 175.5(2) . . ?
O9 Zn1 O3 90.7(3) . . ?
O9 Zn1 O4 90.2(2) . . ?
O9 Zn1 O6 97.0(3) . . ?
O9 Zn1 N1 107.5(2) . . ?
N1 Zn1 O1 74.7(2) . . ?
N1 Zn1 O4 80.9(2) . . ?
C31 Cl6 C31 46.9(14) 7_575 . ?
C2 O1 Zn1 115.0(5) . . ?
C2 O1 C25 119.0(7) . . ?
C25 O1 Zn1 124.2(6) . . ?
C24 O2 C26 117.0(7) . . ?
N3 O3 Zn1 99.0(5) . . ?
N3 O4 Zn1 87.5(5) . . ?
N4 O6 Zn1 108.2(5) . . ?
Zn1 O9 H9A 103.6 . . ?
C27 O9 Zn1 120.6(5) . . ?
C27 O9 H9A 109.5 . . ?
C1 N1 Zn1 116.2(5) . . ?
C16 N1 Zn1 126.8(6) . . ?
C16 N1 C1 116.4(6) . . ?
C15 N2 C19 117.1(6) . . ?
O4 N3 O3 116.5(7) . . ?
O5 N3 O3 119.7(8) . . ?
O5 N3 O4 123.7(9) . . ?
O7 N4 O6 118.5(7) . . ?
O7 N4 O8 123.9(8) . . ?
O8 N4 O6 117.6(7) . . ?
N1 C1 C6 124.7(7) . . ?
C2 C1 N1 116.1(7) . . ?
C2 C1 C6 119.2(8) . . ?
O1 C2 C1 115.7(8) . . ?
O1 C2 C3 123.4(8) . . ?
C3 C2 C1 120.9(8) . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.5(8) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 C3 121.2(8) . . ?
C5 C4 H4A 119.4 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 C6 120.0(8) . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C7 116.8(7) . . ?
C5 C6 C1 119.2(7) . . ?
C5 C6 C7 124.0(7) . . ?
C8 C7 C6 130.5(8) . . ?
C17 C7 C6 114.2(7) . . ?
C17 C7 C8 115.3(7) . . ?
C7 C8 H8A 118.9 . . ?
C9 C8 C7 122.2(8) . . ?
C9 C8 H8A 118.9 . . ?
C8 C9 Cl1 116.2(6) . . ?
C8 C9 C10 122.2(7) . . ?
C10 C9 Cl1 121.5(6) . . ?
C9 C10 C11 134.7(7) . . ?
C18 C10 C9 113.5(7) . . ?
C18 C10 C11 111.7(7) . . ?
C10 C11 Cl2 121.1(6) . . ?
C12 C11 Cl2 116.6(6) . . ?
C12 C11 C10 122.2(7) . . ?
C11 C12 H12A 118.4 . . ?
C11 C12 C13 123.1(8) . . ?
C13 C12 H12A 118.4 . . ?
C12 C13 C20 131.3(7) . . ?
C14 C13 C12 114.4(8) . . ?
C14 C13 C20 114.3(7) . . ?
C13 C14 C15 126.3(8) . . ?
C13 C14 C18 122.1(7) . . ?
C18 C14 C15 111.6(7) . . ?
N2 C15 C14 120.9(8) . . ?
N2 C15 C16 135.3(7) . . ?
C14 C15 C16 103.8(7) . . ?
N1 C16 C15 134.5(7) . . ?
N1 C16 C17 120.3(7) . . ?
C17 C16 C15 105.2(6) . . ?
C7 C17 C16 127.5(7) . . ?
C7 C17 C18 121.6(7) . . ?
C16 C17 C18 110.8(7) . . ?
C10 C18 C14 126.3(8) . . ?
C10 C18 C17 125.0(8) . . ?
C14 C18 C17 108.6(7) . . ?
N2 C19 C20 124.5(7) . . ?
N2 C19 C24 116.5(7) . . ?
C24 C19 C20 118.9(8) . . ?
C13 C20 C19 116.9(7) . . ?
C21 C20 C13 124.3(7) . . ?
C21 C20 C19 118.8(8) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 C20 120.4(8) . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 H22A 119.7 . . ?
C21 C22 C23 120.7(9) . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 C22 121.5(9) . . ?
C24 C23 H23A 119.3 . . ?
O2 C24 C19 115.6(8) . . ?
O2 C24 C23 124.7(8) . . ?
C23 C24 C19 119.7(7) . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl3 C28 H28A 108.2 . . ?
Cl3 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C29 C28 Cl3 116.4(14) . . ?
C29 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
Cl4 C29 H29A 110.0 . . ?
Cl4 C29 H29B 110.0 . . ?
C28 C29 Cl4 108.4(11) . . ?
C28 C29 H29A 110.0 . . ?
C28 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
C31 C30 Cl5 113.1(12) 7_575 . ?
C31 C30 Cl5 113.1(12) . . ?
C31 C30 C31 55.1(17) 7_575 . ?
C30 C31 Cl6 114.1(12) . . ?
C31 C31 Cl6 66.5(7) 7_575 . ?
C31 C31 C30 62.4(8) 7_575 . ?

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
Zn1 O1 C2 C1 -13.6(9) . . . . ?
Zn1 O1 C2 C3 167.7(7) . . . . ?
Zn1 O3 N3 O4 -0.9(9) . . . . ?
Zn1 O3 N3 O5 176.4(7) . . . . ?
Zn1 O4 N3 O3 0.8(8) . . . . ?
Zn1 O4 N3 O5 -176.4(9) . . . . ?
Zn1 O6 N4 O7 1.6(10) . . . . ?
Zn1 O6 N4 O8 -178.5(6) . . . . ?
Zn1 N1 C1 C2 8.5(9) . . . . ?
Zn1 N1 C1 C6 -169.7(6) . . . . ?
Zn1 N1 C16 C15 -9.5(13) . . . . ?
Zn1 N1 C16 C17 170.7(6) . . . . ?
Cl1 C9 C10 C11 6.2(14) . . . . ?
Cl1 C9 C10 C18 -172.1(6) . . . . ?
Cl2 C11 C12 C13 177.4(6) . . . . ?
Cl3 C28 C29 Cl4 180.000(2) . . . . ?
Cl5 C30 C31 Cl6 59.4(17) . . . . ?
Cl5 C30 C31 C31 102.8(8) . . . 7_575 ?
O1 C2 C3 C4 177.4(8) . . . . ?
N1 C1 C2 O1 3.7(11) . . . . ?
N1 C1 C2 C3 -177.6(8) . . . . ?
N1 C1 C6 C5 178.2(7) . . . . ?
N1 C1 C6 C7 -1.3(11) . . . . ?
N1 C16 C17 C7 -3.3(13) . . . . ?
N1 C16 C17 C18 179.1(7) . . . . ?
N2 C15 C16 N1 3.1(16) . . . . ?
N2 C15 C16 C17 -177.1(9) . . . . ?
N2 C19 C20 C13 -1.2(12) . . . . ?
N2 C19 C20 C21 -179.8(7) . . . . ?
N2 C19 C24 O2 -0.1(10) . . . . ?
N2 C19 C24 C23 -179.5(7) . . . . ?
C1 N1 C16 C15 -179.5(8) . . . . ?
C1 N1 C16 C17 0.8(11) . . . . ?
C1 C2 C3 C4 -1.1(13) . . . . ?
C1 C6 C7 C8 177.0(8) . . . . ?
C1 C6 C7 C17 -0.8(10) . . . . ?
C2 C1 C6 C5 0.0(12) . . . . ?
C2 C1 C6 C7 -179.5(7) . . . . ?
C2 C3 C4 C5 0.9(14) . . . . ?
C3 C4 C5 C6 -0.2(14) . . . . ?
C4 C5 C6 C1 -0.3(13) . . . . ?
C4 C5 C6 C7 179.2(8) . . . . ?
C5 C6 C7 C8 -2.5(14) . . . . ?
C5 C6 C7 C17 179.7(8) . . . . ?
C6 C1 C2 O1 -178.0(7) . . . . ?
C6 C1 C2 C3 0.7(12) . . . . ?
C6 C7 C8 C9 -179.6(8) . . . . ?
C6 C7 C17 C16 3.1(12) . . . . ?
C6 C7 C17 C18 -179.5(7) . . . . ?
C7 C8 C9 Cl1 174.6(6) . . . . ?
C7 C8 C9 C10 -1.2(13) . . . . ?
C7 C17 C18 C10 0.1(13) . . . . ?
C7 C17 C18 C14 -178.0(7) . . . . ?
C8 C7 C17 C16 -175.0(8) . . . . ?
C8 C7 C17 C18 2.4(11) . . . . ?
C8 C9 C10 C11 -178.3(9) . . . . ?
C8 C9 C10 C18 3.5(12) . . . . ?
C9 C10 C11 Cl2 7.5(13) . . . . ?
C9 C10 C11 C12 -174.9(9) . . . . ?
C9 C10 C18 C14 174.7(8) . . . . ?
C9 C10 C18 C17 -3.1(12) . . . . ?
C10 C11 C12 C13 -0.3(12) . . . . ?
C11 C10 C18 C14 -3.9(12) . . . . ?
C11 C10 C18 C17 178.3(8) . . . . ?
C11 C12 C13 C14 -2.6(12) . . . . ?
C11 C12 C13 C20 178.0(8) . . . . ?
C12 C13 C14 C15 -179.9(8) . . . . ?
C12 C13 C14 C18 2.2(11) . . . . ?
C12 C13 C20 C19 -179.3(8) . . . . ?
C12 C13 C20 C21 -0.8(14) . . . . ?
C13 C14 C15 N2 -0.9(13) . . . . ?
C13 C14 C15 C16 -179.6(8) . . . . ?
C13 C14 C18 C10 1.3(13) . . . . ?
C13 C14 C18 C17 179.4(7) . . . . ?
C13 C20 C21 C22 -179.4(8) . . . . ?
C14 C13 C20 C19 1.3(11) . . . . ?
C14 C13 C20 C21 179.8(8) . . . . ?
C14 C15 C16 N1 -178.4(9) . . . . ?
C14 C15 C16 C17 1.3(8) . . . . ?
C15 N2 C19 C20 0.0(11) . . . . ?
C15 N2 C19 C24 -179.8(7) . . . . ?
C15 C14 C18 C10 -176.9(8) . . . . ?
C15 C14 C18 C17 1.1(10) . . . . ?
C15 C16 C17 C7 176.9(8) . . . . ?
C15 C16 C17 C18 -0.7(9) . . . . ?
C16 N1 C1 C2 179.5(7) . . . . ?
C16 N1 C1 C6 1.3(11) . . . . ?
C16 C17 C18 C10 177.9(8) . . . . ?
C16 C17 C18 C14 -0.2(9) . . . . ?
C17 C7 C8 C9 -1.8(12) . . . . ?
C18 C10 C11 Cl2 -174.2(6) . . . . ?
C18 C10 C11 C12 3.3(11) . . . . ?
C18 C14 C15 N2 177.2(7) . . . . ?
C18 C14 C15 C16 -1.5(9) . . . . ?
C19 N2 C15 C14 1.0(11) . . . . ?
C19 N2 C15 C16 179.3(8) . . . . ?
C19 C20 C21 C22 -1.0(12) . . . . ?
C20 C13 C14 C15 -0.4(12) . . . . ?
C20 C13 C14 C18 -178.3(7) . . . . ?
C20 C19 C24 O2 -179.9(7) . . . . ?
C20 C19 C24 C23 0.8(12) . . . . ?
C20 C21 C22 C23 1.2(14) . . . . ?
C21 C22 C23 C24 -0.5(14) . . . . ?
C22 C23 C24 O2 -179.8(8) . . . . ?
C22 C23 C24 C19 -0.5(13) . . . . ?
C24 C19 C20 C13 178.5(7) . . . . ?
C24 C19 C20 C21 0.0(11) . . . . ?
C25 O1 C2 C1 -179.4(8) . . . . ?
C25 O1 C2 C3 2.0(12) . . . . ?
C26 O2 C24 C19 -174.0(7) . . . . ?
C26 O2 C24 C23 5.3(12) . . . . ?
C31 Cl6 C31 C30 41.7(18) 7_575 . . . ?
C31 C30 C31 Cl6 -43.5(18) 7_575 . . . ?

# start Validation Reply Form
_vrf_PLAT369_A                   
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C15      - C16      .       1.58 Ang.  
RESPONSE: Due to the unusual pentatomic Conjugated systems.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2305338'
loop_
_audit_author_name
_audit_author_address
'Han-Yuan Gong'
;Beijing Normal University
China
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2023-12-28 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            'C28 H22 Cd Cl2 N4 O10'
_chemical_formula_weight         757.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   7.1379(3)
_cell_length_b                   13.0556(3)
_cell_length_c                   15.0668(3)
_cell_angle_alpha                88.113(2)
_cell_angle_beta                 76.842(2)
_cell_angle_gamma                86.089(2)
_cell_volume                     1363.80(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    4343
_cell_measurement_theta_min      3.013
_cell_measurement_theta_max      62.483

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.835
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16700
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.013
_diffrn_reflns_theta_max         62.483
_diffrn_reflns_theta_full        62.483
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4343
_reflns_number_gt                3968
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+1.3161P] 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         4343
_refine_ls_number_parameters     412
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd7 Cd 0.67672(4) 0.19556(2) 0.19435(2) 0.02530(11) Uani 1 1 d . . . . .
O1 O 0.6554(4) 0.1671(2) 0.51897(18) 0.0349(6) Uani 1 1 d . . . . .
O2 O 0.6997(4) 0.26601(19) 0.04069(17) 0.0300(6) Uani 1 1 d . . . . .
O3 O 0.4038(4) 0.2717(2) 0.30443(19) 0.0346(6) Uani 1 1 d . . . . .
O4 O 0.3440(4) 0.2520(2) 0.17214(18) 0.0338(6) Uani 1 1 d . . . . .
O5 O 0.1322(4) 0.3320(2) 0.2768(2) 0.0450(7) Uani 1 1 d . . . . .
O6 O 0.4481(5) 0.0450(2) 0.2419(2) 0.0498(8) Uani 1 1 d . . . . .
O7 O 0.6798(5) 0.0433(2) 0.1232(2) 0.0415(7) Uani 1 1 d . . . . .
O8 O 0.5045(6) -0.0873(2) 0.1548(3) 0.0585(10) Uani 1 1 d . . . . .
O9 O 1.0149(4) 0.1829(2) 0.1230(2) 0.0374(7) Uani 1 1 d D . . . .
H9A H 1.108(5) 0.214(3) 0.148(3) 0.045 Uiso 1 1 d D U . . .
O10 O 0.7680(5) 0.1422(2) 0.32199(19) 0.0384(7) Uani 1 1 d D . . . .
H10A H 0.714(7) 0.188(3) 0.370(2) 0.046 Uiso 1 1 d D U . . .
Cl1 Cl 0.84838(16) 0.82728(7) 0.45998(8) 0.0420(3) Uani 1 1 d . . . . .
Cl2 Cl 0.89676(18) 0.86765(7) 0.24397(8) 0.0465(3) Uani 1 1 d . . . . .
N1 N 0.7059(4) 0.3279(2) 0.4099(2) 0.0254(7) Uani 1 1 d . . . . .
N2 N 0.7290(4) 0.3744(2) 0.1861(2) 0.0229(6) Uani 1 1 d . . . . .
N3 N 0.2905(5) 0.2854(2) 0.2521(2) 0.0265(7) Uani 1 1 d . . . . .
N4 N 0.5406(5) -0.0011(2) 0.1737(2) 0.0342(8) Uani 1 1 d . . . . .
C1 C 0.7035(5) 0.3429(3) 0.5014(2) 0.0266(8) Uani 1 1 d . . . . .
C2 C 0.6728(6) 0.2548(3) 0.5606(3) 0.0302(8) Uani 1 1 d . . . . .
C3 C 0.6633(6) 0.2625(3) 0.6529(3) 0.0360(9) Uani 1 1 d . . . . .
H3A H 0.640414 0.203746 0.691821 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6873(6) 0.3569(4) 0.6886(3) 0.0394(10) Uani 1 1 d . . . . .
H4A H 0.680959 0.361437 0.752047 0.047 Uiso 1 1 calc R U . . .
C5 C 0.7201(6) 0.4435(3) 0.6342(3) 0.0342(9) Uani 1 1 d . . . . .
H5A H 0.736664 0.506796 0.659983 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7288(5) 0.4382(3) 0.5412(3) 0.0282(8) Uani 1 1 d . . . . .
C7 C 0.7633(5) 0.5253(3) 0.4797(3) 0.0280(8) Uani 1 1 d . . . . .
C8 C 0.7941(5) 0.6299(3) 0.4960(3) 0.0303(9) Uani 1 1 d . . . . .
H8A H 0.797124 0.648839 0.555945 0.036 Uiso 1 1 calc R U . . .
C9 C 0.8193(6) 0.7037(3) 0.4275(3) 0.0310(9) Uani 1 1 d . . . . .
C10 C 0.8208(5) 0.6822(3) 0.3342(3) 0.0293(8) Uani 1 1 d . . . . .
C11 C 0.7912(5) 0.5806(3) 0.3228(3) 0.0273(8) Uani 1 1 d . . . . .
C12 C 0.7651(5) 0.5050(3) 0.3908(3) 0.0264(8) Uani 1 1 d . . . . .
C13 C 0.7343(5) 0.4089(3) 0.3568(2) 0.0243(8) Uani 1 1 d . . . . .
C14 C 0.7447(5) 0.4295(3) 0.2548(2) 0.0238(8) Uani 1 1 d . . . . .
C15 C 0.7784(5) 0.5358(3) 0.2415(3) 0.0253(8) Uani 1 1 d . . . . .
C16 C 0.7901(5) 0.5918(3) 0.1626(3) 0.0263(8) Uani 1 1 d . . . . .
C17 C 0.8249(6) 0.6983(3) 0.1694(3) 0.0317(9) Uani 1 1 d . . . . .
H17A H 0.836320 0.741313 0.116583 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8421(6) 0.7399(3) 0.2490(3) 0.0308(9) Uani 1 1 d . . . . .
C19 C 0.7401(5) 0.4264(3) 0.1020(2) 0.0240(8) Uani 1 1 d . . . . .
C20 C 0.7699(5) 0.5335(3) 0.0863(3) 0.0262(8) Uani 1 1 d . . . . .
C21 C 0.7772(6) 0.5784(3) -0.0006(3) 0.0294(8) Uani 1 1 d . . . . .
H21A H 0.796287 0.649599 -0.010342 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7570(6) 0.5197(3) -0.0712(3) 0.0317(9) Uani 1 1 d . . . . .
H22A H 0.760796 0.550420 -0.129552 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7307(6) 0.4151(3) -0.0575(3) 0.0314(9) Uani 1 1 d . . . . .
H23A H 0.717507 0.375206 -0.107099 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7236(5) 0.3686(3) 0.0260(3) 0.0261(8) Uani 1 1 d . . . . .
C25 C 0.6329(7) 0.0753(3) 0.5747(3) 0.0422(10) Uani 1 1 d . . . . .
H25A H 0.621745 0.017138 0.537062 0.063 Uiso 1 1 calc R U . . .
H25B H 0.745262 0.062128 0.601451 0.063 Uiso 1 1 calc R U . . .
H25C H 0.516171 0.083975 0.623424 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6554(7) 0.2087(3) -0.0310(3) 0.0390(10) Uani 1 1 d . . . . .
H26A H 0.642172 0.136674 -0.011512 0.059 Uiso 1 1 calc R U . . .
H26B H 0.534335 0.237311 -0.044608 0.059 Uiso 1 1 calc R U . . .
H26C H 0.759651 0.213001 -0.085758 0.059 Uiso 1 1 calc R U . . .
C27 C 1.1161(7) 0.1018(4) 0.0663(4) 0.0486(11) Uani 1 1 d . . . . .
H27A H 1.252468 0.116015 0.046417 0.073 Uiso 1 1 calc R U . . .
H27B H 1.104438 0.036653 0.100824 0.073 Uiso 1 1 calc R U . . .
H27C H 1.060653 0.097025 0.012874 0.073 Uiso 1 1 calc R U . . .
C28 C 0.9502(7) 0.0995(3) 0.3352(3) 0.0389(10) Uani 1 1 d . . . . .
H28A H 0.940599 0.084384 0.400189 0.058 Uiso 1 1 calc R U . . .
H28B H 0.985897 0.036021 0.300767 0.058 Uiso 1 1 calc R U . . .
H28C H 1.048810 0.148905 0.313743 0.058 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
Cd7 O10 2.243(3) . ?
Cd7 O7 2.286(3) . ?
Cd7 N2 2.384(3) . ?
Cd7 O9 2.405(3) . ?
Cd7 O3 2.430(3) . ?
Cd7 O2 2.437(2) . ?
Cd7 O4 2.530(3) . ?
Cd7 O6 2.617(3) . ?
O1 C2 1.350(5) . ?
O1 C25 1.437(5) . ?
O2 C24 1.366(5) . ?
O2 C26 1.438(5) . ?
O3 N3 1.253(4) . ?
O4 N3 1.261(4) . ?
O5 N3 1.231(4) . ?
O6 N4 1.237(5) . ?
O7 N4 1.269(5) . ?
O8 N4 1.229(5) . ?
O9 C27 1.431(6) . ?
O9 H9A 0.954(10) . ?
O10 C28 1.433(5) . ?
O10 H10A 0.951(10) . ?
Cl1 C9 1.741(4) . ?
Cl2 C18 1.734(4) . ?
N1 C13 1.303(5) . ?
N1 C1 1.395(5) . ?
N2 C14 1.309(5) . ?
N2 C19 1.407(5) . ?
C1 C2 1.429(6) . ?
C1 C6 1.439(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.399(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.376(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.442(6) . ?
C7 C12 1.371(5) . ?
C7 C8 1.435(6) . ?
C8 C9 1.378(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.440(6) . ?
C10 C11 1.380(5) . ?
C10 C18 1.450(6) . ?
C11 C12 1.389(6) . ?
C11 C15 1.399(5) . ?
C12 C13 1.420(5) . ?
C13 C14 1.538(5) . ?
C14 C15 1.424(5) . ?
C15 C16 1.365(5) . ?
C16 C20 1.439(6) . ?
C16 C17 1.440(5) . ?
C17 C18 1.366(6) . ?
C17 H17A 0.9500 . ?
C19 C24 1.424(5) . ?
C19 C20 1.432(5) . ?
C20 C21 1.409(5) . ?
C21 C22 1.370(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.393(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.371(5) . ?
C23 H23A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
O10 Cd7 O7 101.28(11) . . ?
O10 Cd7 N2 103.41(10) . . ?
O7 Cd7 N2 149.86(11) . . ?
O10 Cd7 O9 85.62(11) . . ?
O7 Cd7 O9 82.81(10) . . ?
N2 Cd7 O9 82.12(10) . . ?
O10 Cd7 O3 81.75(10) . . ?
O7 Cd7 O3 125.07(10) . . ?
N2 Cd7 O3 75.78(10) . . ?
O9 Cd7 O3 151.13(9) . . ?
O10 Cd7 O2 159.33(11) . . ?
O7 Cd7 O2 82.73(10) . . ?
N2 Cd7 O2 68.17(9) . . ?
O9 Cd7 O2 74.69(10) . . ?
O3 Cd7 O2 112.77(9) . . ?
O10 Cd7 O4 129.30(10) . . ?
O7 Cd7 O4 92.58(10) . . ?
N2 Cd7 O4 85.01(9) . . ?
O9 Cd7 O4 144.82(10) . . ?
O3 Cd7 O4 51.53(9) . . ?
O2 Cd7 O4 70.14(9) . . ?
O10 Cd7 O6 80.94(11) . . ?
O7 Cd7 O6 51.25(11) . . ?
N2 Cd7 O6 150.40(11) . . ?
O9 Cd7 O6 127.48(10) . . ?
O3 Cd7 O6 75.94(10) . . ?
O2 Cd7 O6 116.02(10) . . ?
O4 Cd7 O6 70.59(10) . . ?
C2 O1 C25 117.0(3) . . ?
C24 O2 C26 118.0(3) . . ?
C24 O2 Cd7 118.6(2) . . ?
C26 O2 Cd7 122.5(2) . . ?
N3 O3 Cd7 97.5(2) . . ?
N3 O4 Cd7 92.5(2) . . ?
N4 O6 Cd7 88.1(2) . . ?
N4 O7 Cd7 103.2(2) . . ?
C27 O9 Cd7 126.6(3) . . ?
C27 O9 H9A 107(3) . . ?
Cd7 O9 H9A 122(3) . . ?
C28 O10 Cd7 130.6(3) . . ?
C28 O10 H10A 109(3) . . ?
Cd7 O10 H10A 110(3) . . ?
C13 N1 C1 115.7(3) . . ?
C14 N2 C19 116.6(3) . . ?
C14 N2 Cd7 125.1(2) . . ?
C19 N2 Cd7 118.3(2) . . ?
O5 N3 O3 121.4(3) . . ?
O5 N3 O4 120.3(3) . . ?
O3 N3 O4 118.3(3) . . ?
O8 N4 O6 122.8(4) . . ?
O8 N4 O7 119.8(4) . . ?
O6 N4 O7 117.4(3) . . ?
N1 C1 C2 116.5(3) . . ?
N1 C1 C6 126.1(3) . . ?
C2 C1 C6 117.4(3) . . ?
O1 C2 C3 124.5(4) . . ?
O1 C2 C1 114.7(3) . . ?
C3 C2 C1 120.8(4) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 C7 123.1(4) . . ?
C1 C6 C7 116.3(3) . . ?
C12 C7 C8 114.6(4) . . ?
C12 C7 C6 114.5(3) . . ?
C8 C7 C6 130.9(4) . . ?
C9 C8 C7 122.2(4) . . ?
C9 C8 H8A 118.9 . . ?
C7 C8 H8A 118.9 . . ?
C8 C9 C10 123.1(3) . . ?
C8 C9 Cl1 116.0(3) . . ?
C10 C9 Cl1 120.9(3) . . ?
C11 C10 C9 112.0(3) . . ?
C11 C10 C18 111.4(3) . . ?
C9 C10 C18 136.6(3) . . ?
C10 C11 C12 125.9(4) . . ?
C10 C11 C15 126.2(4) . . ?
C12 C11 C15 107.9(3) . . ?
C7 C12 C11 122.2(3) . . ?
C7 C12 C13 126.1(4) . . ?
C11 C12 C13 111.7(3) . . ?
N1 C13 C12 121.3(3) . . ?
N1 C13 C14 134.1(3) . . ?
C12 C13 C14 104.6(3) . . ?
N2 C14 C15 120.1(3) . . ?
N2 C14 C13 135.3(3) . . ?
C15 C14 C13 104.6(3) . . ?
C16 C15 C11 121.9(3) . . ?
C16 C15 C14 126.8(3) . . ?
C11 C15 C14 111.3(3) . . ?
C15 C16 C20 114.2(3) . . ?
C15 C16 C17 114.6(3) . . ?
C20 C16 C17 131.1(3) . . ?
C18 C17 C16 122.5(4) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C17 C18 C10 123.3(3) . . ?
C17 C18 Cl2 116.6(3) . . ?
C10 C18 Cl2 120.1(3) . . ?
N2 C19 C24 118.0(3) . . ?
N2 C19 C20 125.0(3) . . ?
C24 C19 C20 117.1(3) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 C16 122.3(3) . . ?
C19 C20 C16 117.2(3) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
O2 C24 C23 122.3(3) . . ?
O2 C24 C19 116.9(3) . . ?
C23 C24 C19 120.8(3) . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd7 O3 N3 O5 -173.7(3) . . . . ?
Cd7 O3 N3 O4 4.9(3) . . . . ?
Cd7 O4 N3 O5 173.9(3) . . . . ?
Cd7 O4 N3 O3 -4.7(3) . . . . ?
Cd7 O6 N4 O8 178.8(4) . . . . ?
Cd7 O6 N4 O7 0.0(3) . . . . ?
Cd7 O7 N4 O8 -178.9(3) . . . . ?
Cd7 O7 N4 O6 0.0(4) . . . . ?
C13 N1 C1 C2 -179.9(3) . . . . ?
C13 N1 C1 C6 0.1(5) . . . . ?
C25 O1 C2 C3 -2.5(6) . . . . ?
C25 O1 C2 C1 177.3(3) . . . . ?
N1 C1 C2 O1 1.8(5) . . . . ?
C6 C1 C2 O1 -178.3(3) . . . . ?
N1 C1 C2 C3 -178.4(3) . . . . ?
C6 C1 C2 C3 1.6(6) . . . . ?
O1 C2 C3 C4 178.6(4) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C1 0.1(6) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
N1 C1 C6 C5 178.9(4) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
N1 C1 C6 C7 -1.2(6) . . . . ?
C2 C1 C6 C7 178.8(3) . . . . ?
C5 C6 C7 C12 -179.5(4) . . . . ?
C1 C6 C7 C12 0.7(5) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C1 C6 C7 C8 179.9(4) . . . . ?
C12 C7 C8 C9 1.2(5) . . . . ?
C6 C7 C8 C9 -178.0(4) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C7 C8 C9 Cl1 178.3(3) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
Cl1 C9 C10 C11 -178.6(3) . . . . ?
C8 C9 C10 C18 179.7(4) . . . . ?
Cl1 C9 C10 C18 0.2(7) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C18 C10 C11 C12 -179.9(4) . . . . ?
C9 C10 C11 C15 177.8(4) . . . . ?
C18 C10 C11 C15 -1.2(6) . . . . ?
C8 C7 C12 C11 -1.1(5) . . . . ?
C6 C7 C12 C11 178.3(4) . . . . ?
C8 C7 C12 C13 -178.5(4) . . . . ?
C6 C7 C12 C13 0.8(6) . . . . ?
C10 C11 C12 C7 1.0(6) . . . . ?
C15 C11 C12 C7 -177.8(4) . . . . ?
C10 C11 C12 C13 178.8(4) . . . . ?
C15 C11 C12 C13 -0.1(4) . . . . ?
C1 N1 C13 C12 1.5(5) . . . . ?
C1 N1 C13 C14 -178.8(4) . . . . ?
C7 C12 C13 N1 -2.1(6) . . . . ?
C11 C12 C13 N1 -179.7(3) . . . . ?
C7 C12 C13 C14 178.1(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C19 N2 C14 C15 -2.2(5) . . . . ?
Cd7 N2 C14 C15 179.2(3) . . . . ?
C19 N2 C14 C13 177.2(4) . . . . ?
Cd7 N2 C14 C13 -1.4(6) . . . . ?
N1 C13 C14 N2 0.1(7) . . . . ?
C12 C13 C14 N2 179.9(4) . . . . ?
N1 C13 C14 C15 179.6(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C10 C11 C15 C16 -1.6(6) . . . . ?
C12 C11 C15 C16 177.2(4) . . . . ?
C10 C11 C15 C14 -179.2(4) . . . . ?
C12 C11 C15 C14 -0.4(4) . . . . ?
N2 C14 C15 C16 2.7(6) . . . . ?
C13 C14 C15 C16 -176.8(4) . . . . ?
N2 C14 C15 C11 -179.8(3) . . . . ?
C13 C14 C15 C11 0.6(4) . . . . ?
C11 C15 C16 C20 -178.7(3) . . . . ?
C14 C15 C16 C20 -1.6(6) . . . . ?
C11 C15 C16 C17 2.6(5) . . . . ?
C14 C15 C16 C17 179.8(4) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C20 C16 C17 C18 -179.2(4) . . . . ?
C16 C17 C18 C10 -2.1(6) . . . . ?
C16 C17 C18 Cl2 176.6(3) . . . . ?
C11 C10 C18 C17 3.0(6) . . . . ?
C9 C10 C18 C17 -175.7(4) . . . . ?
C11 C10 C18 Cl2 -175.7(3) . . . . ?
C9 C10 C18 Cl2 5.5(7) . . . . ?
C14 N2 C19 C24 180.0(3) . . . . ?
Cd7 N2 C19 C24 -1.3(4) . . . . ?
C14 N2 C19 C20 1.0(5) . . . . ?
Cd7 N2 C19 C20 179.7(3) . . . . ?
N2 C19 C20 C21 -179.5(3) . . . . ?
C24 C19 C20 C21 1.5(5) . . . . ?
N2 C19 C20 C16 0.1(6) . . . . ?
C24 C19 C20 C16 -178.9(3) . . . . ?
C15 C16 C20 C21 179.7(4) . . . . ?
C17 C16 C20 C21 -1.9(6) . . . . ?
C15 C16 C20 C19 0.2(5) . . . . ?
C17 C16 C20 C19 178.5(4) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C16 C20 C21 C22 -179.9(4) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C26 O2 C24 C23 -8.3(5) . . . . ?
Cd7 O2 C24 C23 -177.6(3) . . . . ?
C26 O2 C24 C19 171.4(3) . . . . ?
Cd7 O2 C24 C19 2.1(4) . . . . ?
C22 C23 C24 O2 -179.4(4) . . . . ?
C22 C23 C24 C19 0.9(6) . . . . ?
N2 C19 C24 O2 -0.6(5) . . . . ?
C20 C19 C24 O2 178.5(3) . . . . ?
N2 C19 C24 C23 179.1(3) . . . . ?
C20 C19 C24 C23 -1.8(5) . . . . ?

_refine_diff_density_max         1.200
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.099



