# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mo_0108_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2436720'
loop_
_audit_author_name
_audit_author_address
'Long Tang'
;Yanan University
China
;
_audit_update_record             
;
2025-03-30 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-01-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 Cd N2 O6, H2 O'
_chemical_formula_sum            'C21 H18 Cd N2 O7'
_chemical_formula_weight         522.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1022(5)
_cell_length_b                   10.2035(4)
_cell_length_c                   11.3950(6)
_cell_angle_alpha                99.416(2)
_cell_angle_beta                 99.647(2)
_cell_angle_gamma                119.1130(10)
_cell_volume                     969.83(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  0.0277
_exptl_absorpt_correction_T_min  0.0106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0599 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.3827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.772
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3824
_reflns_number_total             4070
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0279
_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)+(0.0487P)²+0.7770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2A-H1B
 2.1 with sigma of 0.001
3.a Free rotating group:
 O1(H1A,H1B)
3.b Rotating group:
 O2(H2A,H2B)
3.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C20(H20), C21(H21), C16(H16), C7(H7), C6(H6), C9(H9),
 C2(H2), C8(H8), C3(H3), C10(H10)
;
_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 0.28769(2) 0.44834(2) 0.50217(2) 0.03790(9) Uani 1 1 d . . . . .
O6 O 0.4960(2) 1.4213(2) 0.60563(19) 0.0410(4) Uani 1 1 d . . . . .
O3 O 0.4163(2) 0.6899(2) 0.61886(19) 0.0410(4) Uani 1 1 d . . . . .
O7 O 0.8419(2) 1.2358(2) 0.79900(18) 0.0408(4) Uani 1 1 d . . . . .
O2 O 0.0907(2) 0.3632(2) 0.6021(2) 0.0469(5) Uani 1 1 d . . . . .
H2A H 0.053855 0.264458 0.599586 0.070 Uiso 1 1 d DR U . . .
H2B H 0.008065 0.362101 0.560689 0.070 Uiso 1 1 d R U . . .
O5 O 0.2628(2) 1.2063(2) 0.5182(2) 0.0475(5) Uani 1 1 d . . . . .
O4 O 0.2007(2) 0.6802(2) 0.52161(19) 0.0421(4) Uani 1 1 d . . . . .
C13 C 0.3724(3) 1.0165(3) 0.5928(2) 0.0330(5) Uani 1 1 d . . . . .
H13 H 0.264883 0.964621 0.545216 0.040 Uiso 1 1 calc R U . . .
N2 N 0.1334(3) 0.3296(3) 0.3083(2) 0.0412(5) Uani 1 1 d . . . . .
N1 N -0.0802(3) 0.1812(3) 0.1510(2) 0.0433(5) Uani 1 1 d . . . . .
O1 O -0.0273(3) 0.0781(3) 0.6486(3) 0.0757(8) Uani 1 1 d G . . . .
H1A H -0.091472 -0.009944 0.590910 0.114 Uiso 1 1 d G U . . .
H1B H -0.089078 0.098865 0.681654 0.114 Uiso 1 1 d DG U . . .
C12 C 0.4350(3) 0.9304(3) 0.6294(2) 0.0326(5) Uani 1 1 d . . . . .
C15 C 0.4047(3) 1.2742(3) 0.5802(2) 0.0356(5) Uani 1 1 d . . . . .
C11 C 0.3404(3) 0.7535(3) 0.5866(2) 0.0339(5) Uani 1 1 d . . . . .
C19 C 0.9158(3) 1.3712(3) 0.8976(2) 0.0343(5) Uani 1 1 d . . . . .
C14 C 0.4673(3) 1.1799(3) 0.6258(2) 0.0338(5) Uani 1 1 d . . . . .
C17 C 0.6838(3) 1.1686(3) 0.7347(2) 0.0342(5) Uani 1 1 d . . . . .
C18 C 0.5922(3) 1.0076(3) 0.7002(2) 0.0336(5) Uani 1 1 d . . . . .
H18 H 0.636370 0.949151 0.724564 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8360(3) 1.4056(3) 0.9732(3) 0.0381(5) Uani 1 1 d . . . . .
H20 H 0.724348 1.341068 0.954416 0.046 Uiso 1 1 calc R U . . .
C21 C 1.0780(3) 1.4639(3) 0.9229(3) 0.0378(5) Uani 1 1 d . . . . .
H21 H 1.130661 1.438930 0.869876 0.045 Uiso 1 1 calc R U . . .
C1 C -0.4622(3) -0.4139(3) 0.0118(2) 0.0377(5) Uani 1 1 d . . . . .
C16 C 0.6240(3) 1.2567(3) 0.6972(2) 0.0347(5) Uani 1 1 d . . . . .
H16 H 0.688987 1.367623 0.719882 0.042 Uiso 1 1 calc R U . . .
C7 C -0.5022(3) -0.3489(4) -0.0773(3) 0.0423(6) Uani 1 1 d . . . . .
H7 H -0.579206 -0.416060 -0.154478 0.051 Uiso 1 1 calc R U . . .
C4 C -0.3185(3) -0.0870(3) 0.0565(3) 0.0434(6) Uani 1 1 d . . . . .
C6 C -0.4315(3) -0.1892(4) -0.0543(3) 0.0446(6) Uani 1 1 d . . . . .
H6 H -0.461077 -0.148392 -0.115947 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1744(4) 0.2860(4) 0.2054(3) 0.0512(7) Uani 1 1 d . . . . .
H9 H 0.278801 0.315871 0.203674 0.061 Uiso 1 1 calc R U . . .
C2 C -0.3461(4) -0.3082(4) 0.1227(3) 0.0466(6) Uani 1 1 d . . . . .
H2 H -0.315211 -0.347971 0.184584 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0440(4) 0.1951(4) 0.1083(3) 0.0523(7) Uani 1 1 d . . . . .
H8 H 0.038862 0.149605 0.026628 0.063 Uiso 1 1 calc R U . . .
C3 C -0.2757(4) -0.1497(4) 0.1449(3) 0.0484(7) Uani 1 1 d . . . . .
H3 H -0.196937 -0.081817 0.221106 0.058 Uiso 1 1 calc R U . . .
C10 C -0.0204(3) 0.2637(3) 0.2709(3) 0.0435(6) Uani 1 1 d . . . . .
H10 H -0.081920 0.273106 0.322472 0.052 Uiso 1 1 calc R U . . .
C5 C -0.2481(4) 0.0873(4) 0.0809(3) 0.0538(7) Uani 1 1 d . . . . .
H5A H -0.260903 0.111147 0.000411 0.065 Uiso 1 1 calc R U . . .
H5B H -0.307778 0.117931 0.127543 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.394(2) 1_545 ?
Cd1 O6 2.581(2) 2_676 ?
Cd1 O3 2.1824(19) . ?
Cd1 O2 2.326(2) . ?
Cd1 O5 2.399(2) 1_545 ?
Cd1 N2 2.216(2) . ?
Cd1 C15 2.749(3) 1_545 ?
O6 C15 1.269(3) . ?
O3 C11 1.270(3) . ?
O7 C19 1.391(3) . ?
O7 C17 1.391(3) . ?
O2 H2A 0.8813 . ?
O2 H2B 0.8810 . ?
O5 C15 1.252(3) . ?
O4 C11 1.242(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(4) . ?
C13 C14 1.400(3) . ?
N2 C9 1.384(4) . ?
N2 C10 1.310(4) . ?
N1 C8 1.373(4) . ?
N1 C10 1.339(4) . ?
N1 C5 1.466(4) . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8699 . ?
C12 C11 1.512(3) . ?
C12 C18 1.392(4) . ?
C15 C14 1.497(3) . ?
C19 C20 1.387(4) . ?
C19 C21 1.380(4) . ?
C14 C16 1.391(4) . ?
C17 C18 1.378(4) . ?
C17 C16 1.387(4) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.394(4) 2_787 ?
C21 H21 0.9500 . ?
C1 C1 1.487(6) 2_445 ?
C1 C7 1.407(4) . ?
C1 C2 1.400(4) . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.378(4) . ?
C4 C6 1.383(4) . ?
C4 C3 1.395(4) . ?
C4 C5 1.513(4) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.344(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(4) . ?
C8 H8 0.9500 . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

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
O6 Cd1 O6 76.86(7) 1_545 2_676 ?
O6 Cd1 O5 54.55(7) 1_545 1_545 ?
O6 Cd1 C15 93.07(7) 2_676 1_545 ?
O6 Cd1 C15 27.47(7) 1_545 1_545 ?
O3 Cd1 O6 88.56(7) . 1_545 ?
O3 Cd1 O6 79.69(7) . 2_676 ?
O3 Cd1 O2 93.97(8) . . ?
O3 Cd1 O5 136.98(7) . 1_545 ?
O3 Cd1 N2 133.51(8) . . ?
O3 Cd1 C15 113.43(8) . 1_545 ?
O2 Cd1 O6 171.69(6) . 2_676 ?
O2 Cd1 O6 108.57(7) . 1_545 ?
O2 Cd1 O5 80.19(7) . 1_545 ?
O2 Cd1 C15 94.39(7) . 1_545 ?
O5 Cd1 O6 108.11(7) 1_545 2_676 ?
O5 Cd1 C15 27.08(7) 1_545 1_545 ?
N2 Cd1 O6 128.45(8) . 1_545 ?
N2 Cd1 O6 82.78(8) . 2_676 ?
N2 Cd1 O2 98.03(8) . . ?
N2 Cd1 O5 89.40(8) . 1_545 ?
N2 Cd1 C15 110.19(8) . 1_545 ?
Cd1 O6 Cd1 103.15(7) 1_565 2_676 ?
C15 O6 Cd1 92.01(16) . 1_565 ?
C15 O6 Cd1 123.04(17) . 2_676 ?
C11 O3 Cd1 108.58(16) . . ?
C19 O7 C17 119.6(2) . . ?
Cd1 O2 H2A 109.8 . . ?
Cd1 O2 H2B 110.2 . . ?
H2A O2 H2B 103.9 . . ?
C15 O5 Cd1 92.23(16) . 1_565 ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C9 N2 Cd1 127.0(2) . . ?
C10 N2 Cd1 126.8(2) . . ?
C10 N2 C9 105.4(3) . . ?
C8 N1 C5 126.6(3) . . ?
C10 N1 C8 107.3(3) . . ?
C10 N1 C5 126.0(3) . . ?
H1A O1 H1B 104.5 . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 C18 119.6(2) . . ?
C18 C12 C11 118.7(2) . . ?
O6 C15 Cd1 60.52(13) . 1_565 ?
O6 C15 C14 119.5(2) . . ?
O5 C15 Cd1 60.69(14) . 1_565 ?
O5 C15 O6 121.2(2) . . ?
O5 C15 C14 119.3(2) . . ?
C14 C15 Cd1 178.50(18) . 1_565 ?
O3 C11 C12 115.0(2) . . ?
O4 C11 O3 124.2(2) . . ?
O4 C11 C12 120.8(2) . . ?
C20 C19 O7 122.9(2) . . ?
C21 C19 O7 115.5(2) . . ?
C21 C19 C20 121.3(2) . . ?
C13 C14 C15 120.8(2) . . ?
C16 C14 C13 120.3(2) . . ?
C16 C14 C15 118.9(2) . . ?
C18 C17 O7 116.2(2) . . ?
C18 C17 C16 121.3(2) . . ?
C16 C17 O7 122.3(2) . . ?
C12 C18 H18 120.0 . . ?
C17 C18 C12 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(2) . 2_787 ?
C21 C20 H20 120.5 2_787 . ?
C19 C21 C20 119.6(2) . 2_787 ?
C19 C21 H21 120.2 . . ?
C20 C21 H21 120.2 2_787 . ?
C7 C1 C1 121.5(3) . 2_445 ?
C2 C1 C1 121.9(3) . 2_445 ?
C2 C1 C7 116.5(3) . . ?
C14 C16 H16 120.6 . . ?
C17 C16 C14 118.8(2) . . ?
C17 C16 H16 120.6 . . ?
C1 C7 H7 119.5 . . ?
C6 C7 C1 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C6 C4 C3 118.2(3) . . ?
C6 C4 C5 120.1(3) . . ?
C3 C4 C5 121.7(3) . . ?
C7 C6 C4 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
C4 C6 H6 119.2 . . ?
N2 C9 H9 125.2 . . ?
C8 C9 N2 109.7(3) . . ?
C8 C9 H9 125.2 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2 118.9 . . ?
N1 C8 H8 127.0 . . ?
C9 C8 N1 106.1(3) . . ?
C9 C8 H8 127.0 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.7 . . ?
N2 C10 N1 111.6(3) . . ?
N2 C10 H10 124.2 . . ?
N1 C10 H10 124.2 . . ?
N1 C5 C4 113.5(3) . . ?
N1 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?

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 O6 C15 Cd1 -107.12(16) 2_676 . . 1_565 ?
Cd1 O6 C15 O5 1.3(3) 1_565 . . . ?
Cd1 O6 C15 O5 -105.8(3) 2_676 . . . ?
Cd1 O6 C15 C14 74.6(3) 2_676 . . . ?
Cd1 O6 C15 C14 -178.3(2) 1_565 . . . ?
Cd1 O3 C11 O4 15.6(3) . . . . ?
Cd1 O3 C11 C12 -162.17(16) . . . . ?
Cd1 O5 C15 O6 -1.3(3) 1_565 . . . ?
Cd1 O5 C15 C14 178.3(2) 1_565 . . . ?
Cd1 N2 C9 C8 170.1(2) . . . . ?
Cd1 N2 C10 N1 -170.05(18) . . . . ?
O6 C15 C14 C13 -176.0(2) . . . . ?
O6 C15 C14 C16 1.2(4) . . . . ?
O7 C19 C20 C21 173.8(2) . . . 2_787 ?
O7 C19 C21 C20 -174.2(2) . . . 2_787 ?
O7 C17 C18 C12 -176.4(2) . . . . ?
O7 C17 C16 C14 175.5(2) . . . . ?
O5 C15 C14 C13 4.4(4) . . . . ?
O5 C15 C14 C16 -178.4(2) . . . . ?
C13 C12 C11 O3 174.6(2) . . . . ?
C13 C12 C11 O4 -3.3(4) . . . . ?
C13 C12 C18 C17 0.9(4) . . . . ?
C13 C14 C16 C17 0.0(4) . . . . ?
N2 C9 C8 N1 -0.2(4) . . . . ?
C12 C13 C14 C15 176.0(2) . . . . ?
C12 C13 C14 C16 -1.1(4) . . . . ?
C15 C14 C16 C17 -177.2(2) . . . . ?
C11 C12 C18 C17 176.5(2) . . . . ?
C19 O7 C17 C18 -140.4(2) . . . . ?
C19 O7 C17 C16 45.3(4) . . . . ?
C14 C13 C12 C11 -174.8(2) . . . . ?
C14 C13 C12 C18 0.6(4) . . . . ?
C17 O7 C19 C20 30.9(4) . . . . ?
C17 O7 C19 C21 -154.6(2) . . . . ?
C18 C12 C11 O3 -0.9(3) . . . . ?
C18 C12 C11 O4 -178.8(2) . . . . ?
C18 C17 C16 C14 1.6(4) . . . . ?
C20 C19 C21 C20 0.3(5) . . . 2_787 ?
C21 C19 C20 C21 -0.3(4) . . . 2_787 ?
C1 C1 C7 C6 179.9(3) 2_445 . . . ?
C1 C1 C2 C3 179.8(3) 2_445 . . . ?
C1 C7 C6 C4 0.3(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C16 C17 C18 C12 -2.0(4) . . . . ?
C7 C1 C2 C3 0.7(4) . . . . ?
C6 C4 C3 C2 -1.1(5) . . . . ?
C6 C4 C5 N1 -144.0(3) . . . . ?
C9 N2 C10 N1 -0.2(3) . . . . ?
C2 C1 C7 C6 -1.0(4) . . . . ?
C8 N1 C10 N2 0.1(3) . . . . ?
C8 N1 C5 C4 71.5(4) . . . . ?
C3 C4 C6 C7 0.8(4) . . . . ?
C3 C4 C5 N1 37.8(4) . . . . ?
C10 N2 C9 C8 0.2(4) . . . . ?
C10 N1 C8 C9 0.1(4) . . . . ?
C10 N1 C5 C4 -105.1(3) . . . . ?
C5 N1 C8 C9 -177.0(3) . . . . ?
C5 N1 C10 N2 177.2(3) . . . . ?
C5 C4 C6 C7 -177.5(3) . . . . ?
C5 C4 C3 C2 177.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
