# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_z20210202a_0m
_database_code_depnum_ccdc_archive 'CCDC 2195950'
loop_
_audit_author_name
_audit_author_address
'Shaowei Zhang'
;Hunan University of Science and Technology
China
;
_audit_update_record             
;
2023-05-07 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2021-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C72 H64 Cd6 N8 O54), 2(H2 O), 2(H2O)'
_chemical_formula_sum            'C36 H40 Cd3 N4 O31'
_chemical_formula_weight         1361.94
_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                   21.411(2)
_cell_length_b                   16.5319(15)
_cell_length_c                   13.6853(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.0950(10)
_cell_angle_gamma                90
_cell_volume                     4677.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1545
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.75
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0533 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.8915.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11044
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3082
_reflns_number_total             4094
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4094
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.045
_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)+(0.0595P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1129
_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, All O(H,H) groups
2. Restrained distances
 O14-H14A = O14-H14B
 0.85 with sigma of 0.02
3. Rigid bond restraints
 Cd1, O12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cd2, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Fixed Sof: H12A(0.5) H12B(0.5) O16(0.5) O17(0.5)
6.a Free rotating group:
 O15(H15A,H15B)
6.b Rotating group:
 O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C4(H4), C6(H6), C12(H12), C14(H14), C16(H16)
6.d Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.18367(3) 0.750000 0.04281(19) Uani 1 2 d S TU P . .
Cd2 Cd 0.04315(2) 1.09811(2) 0.52914(3) 0.03835(16) Uani 1 1 d . U . . .
O1 O 0.42529(16) 0.2934(2) 0.7216(3) 0.0472(10) Uani 1 1 d . . . . .
O2 O 0.38554(16) 0.1718(2) 0.6868(3) 0.0458(10) Uani 1 1 d . . . . .
O3 O 0.14915(17) 0.1346(2) 0.5736(3) 0.0547(11) Uani 1 1 d . . . . .
O4 O 0.08266(17) 0.2369(2) 0.5474(3) 0.0564(11) Uani 1 1 d . . . . .
O5 O 0.05421(17) 0.8397(2) 0.4991(3) 0.0605(12) Uani 1 1 d . . . . .
O6 O 0.07363(18) 0.9653(2) 0.5437(4) 0.0674(13) Uani 1 1 d . U . . .
O7 O 0.3824(2) 0.9601(3) 0.6991(5) 0.0925(19) Uani 1 1 d . . . . .
O8 O 0.30653(19) 1.0489(2) 0.6434(4) 0.0763(15) Uani 1 1 d . . . . .
H8 H 0.336440 1.080162 0.666683 0.114 Uiso 1 1 calc GR . . . .
O9 O 0.32567(17) 0.5434(2) 0.6694(3) 0.0470(10) Uani 1 1 d . . . . .
O10 O 0.17044(19) 0.6251(2) 0.5994(4) 0.0684(14) Uani 1 1 d . . . . .
O11 O 0.5121(3) 0.1792(3) 0.5882(3) 0.0772(14) Uani 1 1 d . . . . .
H11A H 0.538894 0.217661 0.577648 0.116 Uiso 1 1 d GR . . . .
H11B H 0.475186 0.191542 0.542809 0.116 Uiso 1 1 d GR . . . .
O12 O 0.500000 0.0443(3) 0.750000 0.0613(15) Uani 1 2 d S TU P . .
H12A H 0.475180 0.020799 0.689517 0.092 Uiso 0.5 1 d GR . . . .
H12B H 0.479601 0.020799 0.796434 0.092 Uiso 0.5 1 d GR . . . .
O13 O 0.0408(2) 1.0750(3) 0.3646(3) 0.0646(12) Uani 1 1 d . . . . .
H13A H 0.059321 1.028846 0.358073 0.097 Uiso 1 1 d GR . . . .
H13B H 0.064714 1.110431 0.343404 0.097 Uiso 1 1 d GR . . . .
O14 O 0.0513(2) 1.0752(4) 0.6979(4) 0.0740(14) Uani 1 1 d D . . . .
H14A H 0.084(3) 1.047(5) 0.724(6) 0.13(4) Uiso 1 1 d D . . . .
H14B H 0.051(3) 1.117(2) 0.733(4) 0.05(2) Uiso 1 1 d D . . . .
N1 N 0.22770(19) 0.4827(2) 0.6205(3) 0.0395(11) Uani 1 1 d . . . . .
H1 H 0.187314 0.495065 0.602117 0.047 Uiso 1 1 calc R . . . .
N2 N 0.26676(19) 0.6919(2) 0.6352(3) 0.0317(9) Uani 1 1 d . . . . .
H2 H 0.307867 0.684017 0.653403 0.038 Uiso 1 1 calc R . . . .
C1 C 0.3109(2) 0.2827(3) 0.6578(3) 0.0290(11) Uani 1 1 d . . . . .
C2 C 0.2575(2) 0.2325(3) 0.6290(3) 0.0303(11) Uani 1 1 d . . . . .
H2A H 0.263253 0.176747 0.630398 0.036 Uiso 1 1 calc R . . . .
C3 C 0.1955(2) 0.2643(3) 0.5981(3) 0.0285(10) Uani 1 1 d . . . . .
C4 C 0.1872(2) 0.3475(3) 0.5950(4) 0.0336(11) Uani 1 1 d . . . . .
H4 H 0.145819 0.369191 0.574061 0.040 Uiso 1 1 calc R . . . .
C5 C 0.2403(2) 0.3985(3) 0.6228(4) 0.0306(11) Uani 1 1 d . . . . .
C6 C 0.3022(2) 0.3670(3) 0.6541(4) 0.0324(11) Uani 1 1 d . . . . .
H6 H 0.337685 0.401354 0.672629 0.039 Uiso 1 1 calc R . . . .
C7 C 0.3771(2) 0.2480(3) 0.6901(4) 0.0355(12) Uani 1 1 d . . . . .
C8 C 0.1393(2) 0.2087(3) 0.5723(4) 0.0366(12) Uani 1 1 d . . . . .
C9 C 0.2668(2) 0.5454(3) 0.6414(4) 0.0326(11) Uani 1 1 d . . . . .
C10 C 0.2292(2) 0.6256(3) 0.6230(4) 0.0372(12) Uani 1 1 d . . . . .
C11 C 0.2459(2) 0.7732(3) 0.6212(4) 0.0306(11) Uani 1 1 d . . . . .
C12 C 0.1810(2) 0.7945(3) 0.5851(4) 0.0327(11) Uani 1 1 d . . . . .
H12 H 0.149577 0.754394 0.568517 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1630(2) 0.8756(3) 0.5737(4) 0.0300(11) Uani 1 1 d . . . . .
C14 C 0.2098(2) 0.9358(3) 0.5983(4) 0.0338(11) Uani 1 1 d . . . . .
H14 H 0.197710 0.989964 0.591390 0.041 Uiso 1 1 calc R . . . .
C15 C 0.2746(2) 0.9147(3) 0.6333(4) 0.0292(11) Uani 1 1 d . . . . .
C16 C 0.2920(2) 0.8329(3) 0.6449(4) 0.0354(12) Uani 1 1 d . . . . .
H16 H 0.335322 0.818774 0.668941 0.042 Uiso 1 1 calc R . . . .
C17 C 0.0928(3) 0.8950(3) 0.5363(4) 0.0386(13) Uani 1 1 d . . . . .
C18 C 0.3265(2) 0.9761(3) 0.6600(4) 0.0409(13) Uani 1 1 d . . . . .
O15 O 0.4177(3) 0.7110(4) 0.6819(5) 0.0966(18) Uani 1 1 d . . . . .
H15A H 0.430411 0.742301 0.732310 0.145 Uiso 1 1 d G . . . .
H15B H 0.444458 0.712677 0.645695 0.145 Uiso 1 1 d G . . . .
O16 O 0.0700(4) 0.5003(6) 0.5307(10) 0.107(4) Uani 0.5 1 d . . . . .
O17 O 0.4699(6) 0.8362(7) 0.8226(10) 0.116(4) Uani 0.5 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 2.382(3) 2_656 ?
Cd1 O1 2.382(3) . ?
Cd1 O2 2.385(3) . ?
Cd1 O2 2.385(3) 2_656 ?
Cd1 O11 2.296(5) 2_656 ?
Cd1 O11 2.296(5) . ?
Cd1 O12 2.304(5) . ?
Cd2 O3 2.273(4) 1_565 ?
Cd2 O4 2.436(4) 1_565 ?
Cd2 O5 2.265(4) 5_576 ?
Cd2 O6 2.284(4) . ?
Cd2 O13 2.271(4) . ?
Cd2 O14 2.302(5) . ?
Cd2 C8 2.701(5) 1_565 ?
O1 C7 1.259(6) . ?
O2 C7 1.274(6) . ?
O3 C8 1.241(6) . ?
O4 C8 1.262(6) . ?
O5 C17 1.247(6) . ?
O6 C17 1.247(6) . ?
O7 C18 1.206(6) . ?
O8 H8 0.8200 . ?
O8 C18 1.278(6) . ?
O9 C9 1.218(6) . ?
O10 C10 1.214(6) . ?
O11 H11A 0.8936 . ?
O11 H11B 0.8922 . ?
O12 H12A 0.9430 . ?
O12 H12B 0.9434 . ?
O13 H13A 0.8753 . ?
O13 H13B 0.8749 . ?
O14 H14A 0.85(2) . ?
O14 H14B 0.84(2) . ?
N1 H1 0.8600 . ?
N1 C5 1.416(6) . ?
N1 C9 1.316(6) . ?
N2 H2 0.8600 . ?
N2 C10 1.344(6) . ?
N2 C11 1.414(6) . ?
C1 C2 1.385(6) . ?
C1 C6 1.405(7) . ?
C1 C7 1.484(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.388(6) . ?
C3 C4 1.386(7) . ?
C3 C8 1.481(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(7) . ?
C5 C6 1.384(7) . ?
C6 H6 0.9300 . ?
C9 C10 1.539(7) . ?
C11 C12 1.392(7) . ?
C11 C16 1.373(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(7) . ?
C13 C14 1.388(7) . ?
C13 C17 1.492(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(6) . ?
C15 C16 1.400(6) . ?
C15 C18 1.479(6) . ?
C16 H16 0.9300 . ?
O15 H15A 0.8490 . ?
O15 H15B 0.8492 . ?

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 O1 80.84(16) 2_656 . ?
O1 Cd1 O2 134.78(12) . 2_656 ?
O1 Cd1 O2 134.78(12) 2_656 . ?
O1 Cd1 O2 54.58(11) . . ?
O1 Cd1 O2 54.58(11) 2_656 2_656 ?
O2 Cd1 O2 170.60(16) 2_656 . ?
O11 Cd1 O1 86.68(16) . 2_656 ?
O11 Cd1 O1 86.68(16) 2_656 . ?
O11 Cd1 O1 96.13(15) 2_656 2_656 ?
O11 Cd1 O1 96.13(15) . . ?
O11 Cd1 O2 89.08(16) . 2_656 ?
O11 Cd1 O2 90.62(16) . . ?
O11 Cd1 O2 90.62(16) 2_656 2_656 ?
O11 Cd1 O2 89.08(16) 2_656 . ?
O11 Cd1 O11 176.3(2) . 2_656 ?
O11 Cd1 O12 88.16(12) 2_656 . ?
O11 Cd1 O12 88.16(12) . . ?
O12 Cd1 O1 139.58(8) . . ?
O12 Cd1 O1 139.58(8) . 2_656 ?
O12 Cd1 O2 85.30(8) . . ?
O12 Cd1 O2 85.30(8) . 2_656 ?
O3 Cd2 O4 55.01(13) 1_565 1_565 ?
O3 Cd2 O6 89.38(14) 1_565 . ?
O3 Cd2 O14 88.05(17) 1_565 . ?
O3 Cd2 C8 27.19(14) 1_565 1_565 ?
O4 Cd2 C8 27.83(13) 1_565 1_565 ?
O5 Cd2 O3 137.35(14) 5_576 1_565 ?
O5 Cd2 O4 82.51(14) 5_576 1_565 ?
O5 Cd2 O6 132.87(14) 5_576 . ?
O5 Cd2 O13 97.20(17) 5_576 . ?
O5 Cd2 O14 94.10(19) 5_576 . ?
O5 Cd2 C8 110.22(15) 5_576 1_565 ?
O6 Cd2 O4 144.37(14) . 1_565 ?
O6 Cd2 O14 79.0(2) . . ?
O6 Cd2 C8 116.54(15) . 1_565 ?
O13 Cd2 O3 94.14(16) . 1_565 ?
O13 Cd2 O4 100.19(15) . 1_565 ?
O13 Cd2 O6 81.78(17) . . ?
O13 Cd2 O14 160.6(2) . . ?
O13 Cd2 C8 98.55(15) . 1_565 ?
O14 Cd2 O4 96.8(2) . 1_565 ?
O14 Cd2 C8 92.18(18) . 1_565 ?
C7 O1 Cd1 93.3(3) . . ?
C7 O2 Cd1 92.8(3) . . ?
C8 O3 Cd2 96.0(3) . 1_545 ?
C8 O4 Cd2 87.9(3) . 1_545 ?
C17 O5 Cd2 102.7(3) . 5_576 ?
C17 O6 Cd2 169.3(4) . . ?
C18 O8 H8 109.5 . . ?
Cd1 O11 H11A 111.9 . . ?
Cd1 O11 H11B 111.3 . . ?
H11A O11 H11B 102.4 . . ?
Cd1 O12 H12A 114.3 . . ?
Cd1 O12 H12B 114.3 . . ?
H12A O12 H12B 99.7 . . ?
Cd2 O13 H13A 110.8 . . ?
Cd2 O13 H13B 110.7 . . ?
H13A O13 H13B 103.3 . . ?
Cd2 O14 H14A 110(6) . . ?
Cd2 O14 H14B 115(4) . . ?
H14A O14 H14B 111(8) . . ?
C5 N1 H1 114.3 . . ?
C9 N1 H1 114.3 . . ?
C9 N1 C5 131.5(4) . . ?
C10 N2 H2 116.6 . . ?
C10 N2 C11 126.9(4) . . ?
C11 N2 H2 116.6 . . ?
C2 C1 C6 119.4(4) . . ?
C2 C1 C7 120.4(4) . . ?
C6 C1 C7 120.2(4) . . ?
C1 C2 H2A 119.5 . . ?
C1 C2 C3 121.0(4) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C8 119.4(4) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 C8 121.3(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 N1 117.1(4) . . ?
C6 C5 N1 122.5(4) . . ?
C6 C5 C4 120.4(4) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
O1 C7 O2 119.3(4) . . ?
O1 C7 C1 120.3(4) . . ?
O2 C7 C1 120.4(4) . . ?
O3 C8 Cd2 56.8(3) . 1_545 ?
O3 C8 O4 121.1(5) . . ?
O3 C8 C3 119.0(4) . . ?
O4 C8 Cd2 64.3(3) . 1_545 ?
O4 C8 C3 119.9(5) . . ?
C3 C8 Cd2 175.8(4) . 1_545 ?
O9 C9 N1 126.5(4) . . ?
O9 C9 C10 122.0(4) . . ?
N1 C9 C10 111.5(4) . . ?
O10 C10 N2 125.8(5) . . ?
O10 C10 C9 119.9(5) . . ?
N2 C10 C9 114.3(4) . . ?
C12 C11 N2 122.6(4) . . ?
C16 C11 N2 117.9(4) . . ?
C16 C11 C12 119.4(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C17 118.0(4) . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 C17 121.8(4) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 C18 122.1(4) . . ?
C16 C15 C18 118.4(4) . . ?
C11 C16 C15 120.9(5) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.5 . . ?
O5 C17 C13 119.0(5) . . ?
O6 C17 O5 121.3(5) . . ?
O6 C17 C13 119.7(5) . . ?
O7 C18 O8 122.2(5) . . ?
O7 C18 C15 123.6(5) . . ?
O8 C18 C15 114.1(4) . . ?
H15A O15 H15B 109.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
