# Supplementary Information (SI) for RSC 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_3198-cdl4-300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2371872'
loop_
_audit_author_name
_audit_author_address
cj
;NingboTech University
China
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2024-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H16 Cd N2 O12'
_chemical_formula_sum            'C28 H16 Cd N2 O12'
_chemical_formula_weight         684.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   13.8767(4)
_cell_length_b                   13.7096(4)
_cell_length_c                   26.8754(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.797(3)
_cell_angle_gamma                90
_cell_volume                     4965.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17911
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.9670
_cell_measurement_theta_min      1.6040
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.478
_diffrn_reflns_theta_min         1.560
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  65.00   0.50    0.82    --   10.52-121.00-131.00   92
  2  ω     -9.00  55.00   0.50    0.82    --   10.52 -99.00-120.00  128
  3  ω    -64.00 -17.00   0.50    0.82    --   10.52 -57.00   0.00   94
  4  ω     35.00  60.00   0.50    0.82    --   10.52-153.00  69.00   50
  5  ω    -10.00  49.00   0.50    0.82    --   10.52 -99.00 150.00  118
  6  ω     -1.00  37.00   0.50    0.82    --   10.52 -57.00   0.00   76
  7  ω     -2.00  63.00   0.50    0.82    --  -11.30  57.00  30.00  130
  8  ω    -86.00 -61.00   0.50    0.82    --  -11.30 153.00 110.00   50
  9  ω    -32.00  64.00   0.50    0.82    --  -11.30  57.00 -60.00  192
 10  ω    -64.00  20.00   0.50    0.82    --  -11.30 -77.00 -30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0308640000
_diffrn_orient_matrix_UB_12      -0.0127728000
_diffrn_orient_matrix_UB_13      0.0241552000
_diffrn_orient_matrix_UB_21      0.0087614000
_diffrn_orient_matrix_UB_22      0.0500981000
_diffrn_orient_matrix_UB_23      0.0059290000
_diffrn_orient_matrix_UB_31      -0.0417487500
_diffrn_orient_matrix_UB_32      0.0009839500
_diffrn_orient_matrix_UB_33      0.0109380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4868
_reflns_number_total             5923
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.062
_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)+(0.0459P)²+9.1053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C24(H24), C16(H16), C12(H12A), C22(H22), C8(H8), C10(H10),
 C19(H19), C2(H2A), C5(H5), C15(H15), C1(H1A), C26(H26)
2.b Idealised tetrahedral OH refined as rotating group:
 O12(H12), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.44802(2) 0.35250(2) 0.37932(2) 0.02453(9) Uani 1 1 d . . . . .
O10 O 0.70487(17) 0.64855(16) 0.59947(8) 0.0333(5) Uani 1 1 d . . . . .
O7 O 0.61163(16) 0.33810(16) 0.40397(9) 0.0315(5) Uani 1 1 d . . . . .
O5 O 0.05826(18) 0.69137(16) 0.14613(8) 0.0351(5) Uani 1 1 d . . . . .
O9 O 0.57165(16) 0.62398(19) 0.53770(9) 0.0365(5) Uani 1 1 d . . . . .
O1 O 0.44986(18) 0.50851(16) 0.35437(9) 0.0372(6) Uani 1 1 d . . . . .
O8 O 0.77299(17) 0.35711(18) 0.42374(11) 0.0445(7) Uani 1 1 d . . . . .
O6 O 0.0940(2) 0.80175(16) 0.20712(9) 0.0432(6) Uani 1 1 d . . . . .
O2 O 0.4205(2) 0.65696(16) 0.32597(10) 0.0462(7) Uani 1 1 d . . . . .
N2 N 0.6476(2) 0.6077(2) 0.29042(10) 0.0306(6) Uani 1 1 d . . . . .
H2 H 0.637853 0.654108 0.268276 0.037 Uiso 1 1 calc R U . . .
N1 N 0.2233(2) 0.63481(18) 0.45565(10) 0.0279(6) Uani 1 1 d . . . . .
H1 H 0.185632 0.643019 0.476522 0.034 Uiso 1 1 calc R U . . .
O11 O 1.05015(18) 0.6368(2) 0.48421(10) 0.0559(8) Uani 1 1 d . . . . .
O12 O 1.03540(19) 0.6334(2) 0.56439(10) 0.0525(8) Uani 1 1 d . . . . .
H12 H 1.096015 0.638111 0.570725 0.079 Uiso 1 1 calc R U . . .
O4 O 0.1076(3) 0.34457(17) 0.18454(10) 0.0604(9) Uani 1 1 d . . . . .
H4 H 0.096958 0.286380 0.178625 0.091 Uiso 1 1 calc R U . . .
O3 O 0.1409(3) 0.29470(18) 0.26474(10) 0.0679(10) Uani 1 1 d . . . . .
C7 C 0.1914(2) 0.5804(2) 0.31685(11) 0.0239(6) Uani 1 1 d . . . . .
C3 C 0.3419(2) 0.6053(2) 0.39004(10) 0.0218(6) Uani 1 1 d . . . . .
C4 C 0.2390(2) 0.6031(2) 0.37171(10) 0.0220(6) Uani 1 1 d . . . . .
C23 C 0.7281(2) 0.6174(2) 0.51645(11) 0.0226(6) Uani 1 1 d . . . . .
C18 C 0.7029(2) 0.5570(2) 0.37641(10) 0.0220(6) Uani 1 1 d . . . . .
C11 C 0.1181(2) 0.6342(2) 0.23048(11) 0.0248(6) Uani 1 1 d . . . . .
C27 C 0.6639(2) 0.6311(2) 0.55364(11) 0.0239(6) Uani 1 1 d . . . . .
C24 C 0.8301(2) 0.6297(2) 0.53288(12) 0.0259(6) Uani 1 1 d . . . . .
H24 H 0.858375 0.644070 0.567070 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6887(2) 0.3791(2) 0.39885(11) 0.0234(6) Uani 1 1 d . . . . .
C6 C 0.4098(2) 0.5898(2) 0.35404(11) 0.0240(6) Uani 1 1 d . . . . .
C16 C 0.6363(2) 0.4426(2) 0.30888(11) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.618045 0.379354 0.298079 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1604(2) 0.6551(2) 0.28161(12) 0.0263(6) Uani 1 1 d . . . . .
H12A H 0.167999 0.719731 0.292395 0.032 Uiso 1 1 calc R U . . .
C22 C 0.6870(2) 0.5927(2) 0.46556(11) 0.0250(6) Uani 1 1 d . . . . .
H22 H 0.619050 0.582193 0.454569 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6767(2) 0.4617(2) 0.36052(10) 0.0212(6) Uani 1 1 d . . . . .
C21 C 0.7469(2) 0.5836(2) 0.43102(10) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.1797(2) 0.4845(2) 0.30059(11) 0.0265(6) Uani 1 1 d . . . . .
H8 H 0.199396 0.434066 0.323975 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1076(2) 0.5382(2) 0.21438(11) 0.0258(6) Uani 1 1 d . . . . .
H10 H 0.079934 0.523839 0.180129 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6860(3) 0.6295(2) 0.33967(12) 0.0305(7) Uani 1 1 d . . . . .
H19 H 0.701317 0.693906 0.349230 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3827(2) 0.6242(2) 0.44164(11) 0.0275(6) Uani 1 1 d . . . . .
H2A H 0.451222 0.626380 0.454182 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1383(2) 0.4633(2) 0.24933(11) 0.0271(6) Uani 1 1 d . . . . .
C14 C 0.0876(2) 0.7147(2) 0.19243(11) 0.0274(6) Uani 1 1 d . . . . .
C5 C 0.1807(2) 0.6179(2) 0.40605(12) 0.0271(6) Uani 1 1 d . . . . .
H5 H 0.111890 0.616075 0.394858 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6237(2) 0.5170(2) 0.27418(11) 0.0289(7) Uani 1 1 d . . . . .
H15 H 0.598740 0.504503 0.239481 0.035 Uiso 1 1 calc R U . . .
C1 C 0.3208(2) 0.6395(2) 0.47385(11) 0.0281(7) Uani 1 1 d . . . . .
H1A H 0.347196 0.653020 0.508318 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8901(2) 0.6206(2) 0.49853(12) 0.0272(6) Uani 1 1 d . . . . .
C26 C 0.8478(2) 0.5994(2) 0.44734(11) 0.0270(6) Uani 1 1 d . . . . .
H26 H 0.887668 0.595942 0.424040 0.032 Uiso 1 1 calc R U . . .
C28 C 0.9997(2) 0.6318(3) 0.51471(13) 0.0329(7) Uani 1 1 d . . . . .
C13 C 0.1284(3) 0.3592(2) 0.23370(13) 0.0347(8) 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 O10 2.324(2) 5_666 ?
Cd1 O7 2.217(2) . ?
Cd1 O5 2.308(2) 4_545 ?
Cd1 O9 2.333(2) 5_666 ?
Cd1 O1 2.243(2) . ?
Cd1 O6 2.361(2) 4_545 ?
Cd1 C27 2.654(3) 5_666 ?
Cd1 C14 2.660(3) 4_545 ?
O10 C27 1.251(4) . ?
O7 C20 1.245(4) . ?
O5 C14 1.255(4) . ?
O9 C27 1.253(4) . ?
O1 C6 1.244(3) . ?
O8 C20 1.238(4) . ?
O6 C14 1.253(4) . ?
O2 C6 1.222(4) . ?
N2 H2 0.8600 . ?
N2 C19 1.338(4) . ?
N2 C15 1.333(4) . ?
N1 H1 0.8600 . ?
N1 C5 1.343(4) . ?
N1 C1 1.327(4) . ?
O11 C28 1.200(4) . ?
O12 H12 0.8200 . ?
O12 C28 1.309(4) . ?
O4 H4 0.8200 . ?
O4 C13 1.299(4) . ?
O3 C13 1.199(4) . ?
C7 C4 1.498(4) . ?
C7 C12 1.392(4) . ?
C7 C8 1.384(4) . ?
C3 C4 1.395(4) . ?
C3 C6 1.518(4) . ?
C3 C2 1.391(4) . ?
C4 C5 1.381(4) . ?
C23 C27 1.501(4) . ?
C23 C24 1.389(4) . ?
C23 C22 1.392(4) . ?
C18 C17 1.395(4) . ?
C18 C21 1.494(4) . ?
C18 C19 1.381(4) . ?
C11 C12 1.389(4) . ?
C11 C10 1.381(4) . ?
C11 C14 1.496(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(4) . ?
C20 C17 1.513(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(4) . ?
C16 C15 1.365(4) . ?
C12 H12A 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.391(4) . ?
C21 C26 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.389(4) . ?
C19 H19 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C1 1.374(4) . ?
C9 C13 1.485(4) . ?
C5 H5 0.9300 . ?
C15 H15 0.9300 . ?
C1 H1A 0.9300 . ?
C25 C26 1.391(4) . ?
C25 C28 1.486(4) . ?
C26 H26 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
O10 Cd1 O9 56.27(8) 5_666 5_666 ?
O10 Cd1 O6 102.33(9) 5_666 4_545 ?
O10 Cd1 C27 28.11(9) 5_666 5_666 ?
O10 Cd1 C14 98.67(9) 5_666 4_545 ?
O7 Cd1 O10 148.84(8) . 5_666 ?
O7 Cd1 O5 88.11(8) . 4_545 ?
O7 Cd1 O9 94.10(8) . 5_666 ?
O7 Cd1 O1 95.19(8) . . ?
O7 Cd1 O6 105.25(9) . 4_545 ?
O7 Cd1 C27 121.87(9) . 5_666 ?
O7 Cd1 C14 98.82(9) . 4_545 ?
O5 Cd1 O10 95.42(8) 4_545 5_666 ?
O5 Cd1 O9 114.26(8) 4_545 5_666 ?
O5 Cd1 O6 56.18(8) 4_545 4_545 ?
O5 Cd1 C27 107.19(8) 4_545 5_666 ?
O5 Cd1 C14 28.14(8) 4_545 4_545 ?
O9 Cd1 O6 157.44(9) 5_666 4_545 ?
O9 Cd1 C27 28.17(8) 5_666 5_666 ?
O9 Cd1 C14 138.36(9) 5_666 4_545 ?
O1 Cd1 O10 98.93(8) . 5_666 ?
O1 Cd1 O5 145.72(8) . 4_545 ?
O1 Cd1 O9 99.57(9) . 5_666 ?
O1 Cd1 O6 90.26(8) . 4_545 ?
O1 Cd1 C27 99.92(8) . 5_666 ?
O1 Cd1 C14 118.28(9) . 4_545 ?
O6 Cd1 C27 130.22(10) 4_545 5_666 ?
O6 Cd1 C14 28.11(8) 4_545 4_545 ?
C27 Cd1 C14 120.98(9) 5_666 4_545 ?
C27 O10 Cd1 90.75(18) . 5_666 ?
C20 O7 Cd1 140.6(2) . . ?
C14 O5 Cd1 91.72(18) . 4 ?
C27 O9 Cd1 90.31(18) . 5_666 ?
C6 O1 Cd1 145.0(2) . . ?
C14 O6 Cd1 89.32(18) . 4 ?
C19 N2 H2 118.6 . . ?
C15 N2 H2 118.6 . . ?
C15 N2 C19 122.8(3) . . ?
C5 N1 H1 118.6 . . ?
C1 N1 H1 118.6 . . ?
C1 N1 C5 122.9(3) . . ?
C28 O12 H12 109.5 . . ?
C13 O4 H4 109.5 . . ?
C12 C7 C4 120.7(3) . . ?
C8 C7 C4 119.9(2) . . ?
C8 C7 C12 119.4(3) . . ?
C4 C3 C6 120.7(2) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 C6 119.6(3) . . ?
C3 C4 C7 121.8(2) . . ?
C5 C4 C7 119.8(3) . . ?
C5 C4 C3 118.4(3) . . ?
C24 C23 C27 119.7(3) . . ?
C24 C23 C22 119.3(3) . . ?
C22 C23 C27 121.0(3) . . ?
C17 C18 C21 123.0(2) . . ?
C19 C18 C17 117.9(3) . . ?
C19 C18 C21 119.1(3) . . ?
C12 C11 C14 120.5(3) . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 C14 119.8(3) . . ?
O10 C27 Cd1 61.14(16) . 5_666 ?
O10 C27 O9 122.6(3) . . ?
O10 C27 C23 118.5(3) . . ?
O9 C27 Cd1 61.53(15) . 5_666 ?
O9 C27 C23 118.9(3) . . ?
C23 C27 Cd1 177.6(2) . 5_666 ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
O7 C20 C17 117.1(3) . . ?
O8 C20 O7 123.8(3) . . ?
O8 C20 C17 119.1(3) . . ?
O1 C6 C3 117.7(3) . . ?
O2 C6 O1 124.0(3) . . ?
O2 C6 C3 118.3(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(3) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12A 119.7 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C18 C17 C20 120.9(2) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 C20 119.3(3) . . ?
C22 C21 C18 120.5(3) . . ?
C26 C21 C18 119.8(2) . . ?
C26 C21 C22 119.7(3) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
N2 C19 C18 120.4(3) . . ?
N2 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 H2A 120.3 . . ?
C8 C9 C13 118.0(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 C13 121.8(3) . . ?
O5 C14 Cd1 60.15(15) . 4 ?
O5 C14 C11 117.5(3) . . ?
O6 C14 Cd1 62.57(16) . 4 ?
O6 C14 O5 122.5(3) . . ?
O6 C14 C11 120.0(3) . . ?
C11 C14 Cd1 173.2(2) . 4 ?
N1 C5 C4 120.0(3) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N2 C15 C16 119.5(3) . . ?
N2 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C1 C2 119.8(3) . . ?
N1 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 C28 122.0(3) . . ?
C26 C25 C28 118.1(3) . . ?
C21 C26 C25 120.2(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O11 C28 O12 123.7(3) . . ?
O11 C28 C25 121.9(3) . . ?
O12 C28 C25 114.4(3) . . ?
O4 C13 C9 114.8(3) . . ?
O3 C13 O4 123.7(3) . . ?
O3 C13 C9 121.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O10 C27 O9 2.3(3) 5_666 . . . ?
Cd1 O10 C27 C23 -177.3(2) 5_666 . . . ?
Cd1 O7 C20 O8 171.2(2) . . . . ?
Cd1 O7 C20 C17 -7.5(5) . . . . ?
Cd1 O5 C14 O6 5.5(3) 4 . . . ?
Cd1 O5 C14 C11 -172.8(2) 4 . . . ?
Cd1 O9 C27 O10 -2.3(3) 5_666 . . . ?
Cd1 O9 C27 C23 177.3(2) 5_666 . . . ?
Cd1 O1 C6 O2 -163.8(3) . . . . ?
Cd1 O1 C6 C3 14.9(5) . . . . ?
Cd1 O6 C14 O5 -5.4(3) 4 . . . ?
Cd1 O6 C14 C11 172.9(3) 4 . . . ?
O7 C20 C17 C18 115.0(3) . . . . ?
O7 C20 C17 C16 -63.2(4) . . . . ?
O8 C20 C17 C18 -63.8(4) . . . . ?
O8 C20 C17 C16 118.0(3) . . . . ?
C7 C4 C5 N1 177.7(3) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C7 C8 C9 C13 179.3(3) . . . . ?
C3 C4 C5 N1 0.6(4) . . . . ?
C3 C2 C1 N1 0.9(5) . . . . ?
C4 C7 C12 C11 178.6(3) . . . . ?
C4 C7 C8 C9 -178.0(3) . . . . ?
C4 C3 C6 O1 -102.4(3) . . . . ?
C4 C3 C6 O2 76.4(4) . . . . ?
C4 C3 C2 C1 0.6(4) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C23 C24 C25 C28 -179.1(3) . . . . ?
C23 C22 C21 C18 180.0(3) . . . . ?
C23 C22 C21 C26 -0.2(4) . . . . ?
C18 C21 C26 C25 -177.6(3) . . . . ?
C11 C10 C9 C8 0.1(5) . . . . ?
C11 C10 C9 C13 -180.0(3) . . . . ?
C27 C23 C24 C25 -177.8(3) . . . . ?
C27 C23 C22 C21 177.7(3) . . . . ?
C24 C23 C27 O10 -3.6(4) . . . . ?
C24 C23 C27 O9 176.9(3) . . . . ?
C24 C23 C22 C21 -2.2(4) . . . . ?
C24 C25 C26 C21 -2.6(5) . . . . ?
C24 C25 C28 O11 -170.0(3) . . . . ?
C24 C25 C28 O12 11.4(5) . . . . ?
C6 C3 C4 C7 3.2(4) . . . . ?
C6 C3 C4 C5 -179.8(3) . . . . ?
C6 C3 C2 C1 179.1(3) . . . . ?
C12 C7 C4 C3 -96.3(3) . . . . ?
C12 C7 C4 C5 86.7(4) . . . . ?
C12 C7 C8 C9 0.8(5) . . . . ?
C12 C11 C10 C9 0.6(5) . . . . ?
C12 C11 C14 O5 173.7(3) . . . . ?
C12 C11 C14 O6 -4.6(5) . . . . ?
C22 C23 C27 O10 176.5(3) . . . . ?
C22 C23 C27 O9 -3.0(4) . . . . ?
C22 C23 C24 C25 2.1(4) . . . . ?
C22 C21 C26 C25 2.6(4) . . . . ?
C17 C18 C21 C22 -78.7(4) . . . . ?
C17 C18 C21 C26 101.5(3) . . . . ?
C17 C18 C19 N2 -1.4(5) . . . . ?
C17 C16 C15 N2 -2.0(5) . . . . ?
C21 C18 C17 C20 2.0(4) . . . . ?
C21 C18 C17 C16 -179.8(3) . . . . ?
C21 C18 C19 N2 179.3(3) . . . . ?
C8 C7 C4 C3 82.5(4) . . . . ?
C8 C7 C4 C5 -94.5(4) . . . . ?
C8 C7 C12 C11 -0.2(5) . . . . ?
C8 C9 C13 O4 -167.4(3) . . . . ?
C8 C9 C13 O3 11.3(6) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
C10 C11 C14 O5 -4.0(4) . . . . ?
C10 C11 C14 O6 177.7(3) . . . . ?
C10 C9 C13 O4 12.7(5) . . . . ?
C10 C9 C13 O3 -168.7(4) . . . . ?
C19 N2 C15 C16 1.6(5) . . . . ?
C19 C18 C17 C20 -177.2(3) . . . . ?
C19 C18 C17 C16 0.9(4) . . . . ?
C19 C18 C21 C22 100.6(3) . . . . ?
C19 C18 C21 C26 -79.3(4) . . . . ?
C2 C3 C4 C7 -178.3(3) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C2 C3 C6 O1 79.1(4) . . . . ?
C2 C3 C6 O2 -102.1(4) . . . . ?
C14 C11 C12 C7 -178.2(3) . . . . ?
C14 C11 C10 C9 178.3(3) . . . . ?
C5 N1 C1 C2 -1.7(4) . . . . ?
C15 N2 C19 C18 0.1(5) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C15 C16 C17 C20 178.9(3) . . . . ?
C1 N1 C5 C4 0.9(4) . . . . ?
C26 C25 C28 O11 10.7(5) . . . . ?
C26 C25 C28 O12 -167.9(3) . . . . ?
C28 C25 C26 C21 176.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.228
_oxdiff_exptl_absorpt_empirical_full_min 0.270
