# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2071314'
loop_
_audit_author_name
_audit_author_address
'Chi Jie '
;The Cambridge Crystallographic Data Center
China
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 Cd N4 O6, H2 O'
_chemical_formula_sum            'C31 H32 Cd N4 O7'
_chemical_formula_weight         685.00
_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                   10.4592(6)
_cell_length_b                   11.9988(7)
_cell_length_c                   12.1578(7)
_cell_angle_alpha                95.7890(10)
_cell_angle_beta                 97.0530(10)
_cell_angle_gamma                91.2190(10)
_cell_volume                     1505.63(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_min         1.697
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5888
_reflns_number_total             7524
_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 V8.18C (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+0.3965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C6(H6a,H6b), C26(H26a,H26b), C29(H29a,H29b), C28(H28a,H28b),
 C30(H30a,H30b), C27(H27a,H27b)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C17(H17), C2(H2a), C10(H10), C14(H14), C15(H15), C16(H16),
 C1(H1), C9(H9), C22(H22), C24(H24), C5(H5), C21(H21), C4(H4), C23(H23)
;
_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 1.10999(2) 0.05173(2) 0.90255(2) 0.03411(7) Uani 1 1 d . . . . .
O4 O 0.74378(19) -0.12098(17) 0.20463(15) 0.0435(5) Uani 1 1 d . . . . .
O1 O 0.9352(2) -0.06271(18) 0.91066(16) 0.0479(5) Uani 1 1 d . . . . .
O3 O 0.8740(2) 0.01230(19) 0.29398(16) 0.0482(5) Uani 1 1 d . . . . .
O5 O 0.9346(2) 0.6137(2) 0.6589(2) 0.0605(6) Uani 1 1 d . . . . .
O2 O 0.7689(2) -0.1705(2) 0.91587(19) 0.0587(6) Uani 1 1 d . . . . .
N3 N 0.6039(2) 0.67444(19) 0.13240(19) 0.0388(5) Uani 1 1 d . . . . .
H3 H 0.669358 0.717591 0.159237 0.047 Uiso 1 1 calc R U . . .
O6 O 0.4571(2) 0.5482(2) 0.16898(18) 0.0595(6) Uani 1 1 d . . . . .
N1 N 0.9927(2) 0.2101(2) 0.8684(2) 0.0420(6) Uani 1 1 d . . . . .
N2 N 0.7604(2) 0.5433(2) 0.7214(2) 0.0418(6) Uani 1 1 d . . . . .
H2 H 0.680523 0.522248 0.706424 0.050 Uiso 1 1 calc R U . . .
N4 N 0.2620(2) 0.9113(2) -0.06187(19) 0.0420(6) Uani 1 1 d . . . . .
C12 C 0.5505(3) 0.6440(2) 0.4081(2) 0.0340(6) Uani 1 1 d . . . . .
C25 C 0.8392(3) -0.1223(2) 0.8612(2) 0.0346(6) Uani 1 1 d . . . . .
C11 C 0.6186(3) 0.6147(2) 0.3163(2) 0.0364(6) Uani 1 1 d . . . . .
C13 C 0.6107(3) 0.6353(2) 0.5193(2) 0.0348(6) Uani 1 1 d . . . . .
C20 C 0.4502(3) 0.7553(2) -0.0087(2) 0.0368(6) Uani 1 1 d . . . . .
C18 C 0.5517(3) 0.6107(2) 0.1998(2) 0.0385(6) Uani 1 1 d . . . . .
C31 C 0.7772(3) -0.0518(3) 0.2883(2) 0.0375(6) Uani 1 1 d . . . . .
C17 C 0.4241(3) 0.6852(2) 0.3932(3) 0.0417(7) Uani 1 1 d . . . . .
H17 H 0.385336 0.693281 0.321496 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7413(3) 0.5990(2) 0.5329(2) 0.0394(7) Uani 1 1 d . . . . .
C3 C 0.8820(3) 0.4169(2) 0.8411(2) 0.0366(6) Uani 1 1 d . . . . .
C2 C 0.9223(3) 0.3509(3) 0.7525(2) 0.0448(7) Uani 1 1 d . . . . .
H2A H 0.912695 0.375174 0.681793 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7433(3) 0.5826(3) 0.3337(3) 0.0490(8) Uani 1 1 d . . . . .
H10 H 0.788342 0.565261 0.273244 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5395(3) 0.6675(2) 0.6079(2) 0.0418(7) Uani 1 1 d . . . . .
H14 H 0.576781 0.663809 0.680921 0.050 Uiso 1 1 calc R U . . .
C7 C 0.8188(3) 0.5870(2) 0.6433(3) 0.0426(7) Uani 1 1 d . . . . .
C15 C 0.4168(3) 0.7038(3) 0.5885(3) 0.0484(8) Uani 1 1 d . . . . .
H15 H 0.371320 0.722668 0.648458 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3584(3) 0.7130(3) 0.4808(3) 0.0486(8) Uani 1 1 d . . . . .
H16 H 0.274813 0.738210 0.469021 0.058 Uiso 1 1 calc R U . . .
C1 C 0.9763(3) 0.2497(3) 0.7690(2) 0.0464(7) Uani 1 1 d . . . . .
H1 H 1.002636 0.206765 0.708243 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5546(3) 0.6740(2) 0.0153(2) 0.0426(7) Uani 1 1 d . . . . .
H19A H 0.521421 0.599093 -0.012799 0.051 Uiso 1 1 calc R U . . .
H19B H 0.625570 0.690998 -0.025293 0.051 Uiso 1 1 calc R U . . .
C9 C 0.8035(3) 0.5756(3) 0.4416(3) 0.0511(8) Uani 1 1 d . . . . .
H9 H 0.888799 0.554288 0.451507 0.061 Uiso 1 1 calc R U . . .
C22 C 0.2665(3) 0.8132(3) -0.1232(3) 0.0539(8) Uani 1 1 d . . . . .
H22 H 0.204872 0.796943 -0.185092 0.065 Uiso 1 1 calc R U . . .
C6 C 0.8271(3) 0.5302(2) 0.8304(2) 0.0445(7) Uani 1 1 d . . . . .
H6A H 0.767573 0.544122 0.885128 0.053 Uiso 1 1 calc R U . . .
H6B H 0.896532 0.586471 0.847778 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4459(3) 0.8562(3) 0.0538(3) 0.0562(9) Uani 1 1 d . . . . .
H24 H 0.505753 0.874107 0.116569 0.067 Uiso 1 1 calc R U . . .
C5 C 0.9519(3) 0.2731(3) 0.9529(2) 0.0490(8) Uani 1 1 d . . . . .
H5 H 0.961569 0.246657 1.022703 0.059 Uiso 1 1 calc R U . . .
O1W O 1.0738(3) 0.7779(3) 0.5540(3) 0.1057(12) Uani 1 1 d G . . . .
H1WA H 1.050326 0.729505 0.594582 0.159 Uiso 1 1 d G U . . .
H1WB H 1.108680 0.831164 0.600053 0.159 Uiso 1 1 d G U . . .
C26 C 0.8101(3) -0.1238(3) 0.7369(2) 0.0513(8) Uani 1 1 d . . . . .
H26A H 0.890262 -0.126723 0.704345 0.062 Uiso 1 1 calc R U . . .
H26B H 0.758801 -0.190949 0.707400 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3568(3) 0.7352(3) -0.1001(2) 0.0512(8) Uani 1 1 d . . . . .
H21 H 0.355463 0.668215 -0.146121 0.061 Uiso 1 1 calc R U . . .
C29 C 0.7657(3) -0.0404(3) 0.4984(2) 0.0558(9) Uani 1 1 d . . . . .
H29A H 0.814105 -0.108046 0.504974 0.067 Uiso 1 1 calc R U . . .
H29B H 0.826483 0.023127 0.511605 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8970(3) 0.3740(3) 0.9430(2) 0.0473(7) Uani 1 1 d . . . . .
H4 H 0.869540 0.414027 1.004860 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6753(4) -0.0309(3) 0.5837(3) 0.0627(10) Uani 1 1 d . . . . .
H28A H 0.616135 -0.095601 0.570397 0.075 Uiso 1 1 calc R U . . .
H28B H 0.624790 0.035100 0.574021 0.075 Uiso 1 1 calc R U . . .
C30 C 0.6940(3) -0.0441(3) 0.3816(2) 0.0543(9) Uani 1 1 d . . . . .
H30A H 0.633843 -0.108090 0.369749 0.065 Uiso 1 1 calc R U . . .
H30B H 0.643915 0.022750 0.377212 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3536(3) 0.9313(3) 0.0243(3) 0.0556(9) Uani 1 1 d . . . . .
H23 H 0.355443 1.000146 0.067213 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7388(4) -0.0230(3) 0.7035(3) 0.0747(12) Uani 1 1 d . . . . .
H27A H 0.798627 0.041206 0.716226 0.090 Uiso 1 1 calc R U . . .
H27B H 0.672744 -0.008779 0.752166 0.090 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 O4 2.3197(19) 2_756 ?
Cd1 O1 2.367(2) 2_757 ?
Cd1 O1 2.281(2) . ?
Cd1 O3 2.4618(19) 2_756 ?
Cd1 N1 2.329(2) . ?
Cd1 N4 2.376(2) 1_646 ?
O4 C31 1.255(3) . ?
O1 C25 1.271(3) . ?
O3 C31 1.250(3) . ?
O5 C7 1.232(3) . ?
O2 C25 1.223(3) . ?
N3 H3 0.8600 . ?
N3 C18 1.332(3) . ?
N3 C19 1.453(4) . ?
O6 C18 1.226(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.332(4) . ?
N2 H2 0.8600 . ?
N2 C7 1.334(4) . ?
N2 C6 1.444(3) . ?
N4 C22 1.333(4) . ?
N4 C23 1.330(4) . ?
C12 C11 1.415(4) . ?
C12 C13 1.433(4) . ?
C12 C17 1.419(4) . ?
C25 C26 1.503(4) . ?
C11 C18 1.497(4) . ?
C11 C10 1.365(4) . ?
C13 C8 1.437(4) . ?
C13 C14 1.412(4) . ?
C20 C19 1.501(4) . ?
C20 C24 1.367(4) . ?
C20 C21 1.384(4) . ?
C31 C30 1.509(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.355(4) . ?
C8 C7 1.502(4) . ?
C8 C9 1.363(4) . ?
C3 C2 1.385(4) . ?
C3 C6 1.499(4) . ?
C3 C4 1.382(4) . ?
C2 H2A 0.9300 . ?
C2 C1 1.373(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.395(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(4) . ?
C16 H16 0.9300 . ?
C1 H1 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.369(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.360(4) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8502 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.499(5) . ?
C21 H21 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.485(4) . ?
C29 C30 1.519(4) . ?
C4 H4 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.518(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C23 H23 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 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
O4 Cd1 O1 140.60(7) 2_756 2_757 ?
O4 Cd1 O3 54.36(7) 2_756 2_756 ?
O4 Cd1 N1 86.07(8) 2_756 . ?
O4 Cd1 N4 85.74(8) 2_756 1_646 ?
O1 Cd1 O4 148.03(7) . 2_756 ?
O1 Cd1 O1 71.34(8) . 2_757 ?
O1 Cd1 O3 163.66(7) 2_757 2_756 ?
O1 Cd1 O3 93.81(7) . 2_756 ?
O1 Cd1 N1 95.67(8) . . ?
O1 Cd1 N4 94.37(8) . 1_646 ?
O1 Cd1 N4 90.51(8) 2_757 1_646 ?
N1 Cd1 O1 92.10(8) . 2_757 ?
N1 Cd1 O3 96.26(8) . 2_756 ?
N1 Cd1 N4 169.94(8) . 1_646 ?
N4 Cd1 O3 83.68(8) 1_646 2_756 ?
C31 O4 Cd1 94.86(16) . 2_756 ?
Cd1 O1 Cd1 108.66(8) . 2_757 ?
C25 O1 Cd1 149.68(18) . . ?
C25 O1 Cd1 100.95(16) . 2_757 ?
C31 O3 Cd1 88.41(16) . 2_756 ?
C18 N3 H3 118.7 . . ?
C18 N3 C19 122.6(2) . . ?
C19 N3 H3 118.7 . . ?
C1 N1 Cd1 123.0(2) . . ?
C5 N1 Cd1 119.71(18) . . ?
C5 N1 C1 116.8(3) . . ?
C7 N2 H2 118.9 . . ?
C7 N2 C6 122.1(2) . . ?
C6 N2 H2 118.9 . . ?
C22 N4 Cd1 125.6(2) . 1_464 ?
C23 N4 Cd1 118.6(2) . 1_464 ?
C23 N4 C22 115.8(3) . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 C17 121.4(3) . . ?
C17 C12 C13 118.7(3) . . ?
O1 C25 C26 118.2(3) . . ?
O2 C25 O1 119.7(3) . . ?
O2 C25 C26 121.9(3) . . ?
C12 C11 C18 120.2(2) . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 C18 119.5(3) . . ?
C12 C13 C8 117.8(2) . . ?
C14 C13 C12 117.7(2) . . ?
C14 C13 C8 124.5(3) . . ?
C24 C20 C19 122.3(3) . . ?
C24 C20 C21 116.0(3) . . ?
C21 C20 C19 121.6(3) . . ?
N3 C18 C11 116.3(2) . . ?
O6 C18 N3 123.0(3) . . ?
O6 C18 C11 120.6(3) . . ?
O4 C31 Cd1 57.86(14) . 2_756 ?
O4 C31 C30 118.3(3) . . ?
O3 C31 Cd1 64.36(14) . 2_756 ?
O3 C31 O4 121.7(3) . . ?
O3 C31 C30 120.0(3) . . ?
C30 C31 Cd1 169.7(2) . 2_756 ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C13 C8 C7 124.6(3) . . ?
C9 C8 C13 119.7(3) . . ?
C9 C8 C7 115.7(3) . . ?
C2 C3 C6 123.1(3) . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 C6 120.4(3) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2A 120.0 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
O5 C7 N2 121.4(3) . . ?
O5 C7 C8 120.2(3) . . ?
N2 C7 C8 118.4(3) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N3 C19 C20 114.8(2) . . ?
N3 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
N4 C22 H22 118.2 . . ?
N4 C22 C21 123.6(3) . . ?
C21 C22 H22 118.2 . . ?
N2 C6 C3 114.2(2) . . ?
N2 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C3 C6 H6A 108.7 . . ?
C3 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C20 C24 H24 119.8 . . ?
C20 C24 C23 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
N1 C5 H5 118.1 . . ?
N1 C5 C4 123.7(3) . . ?
C4 C5 H5 118.1 . . ?
H1WA O1W H1WB 104.5 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 112.3(3) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.2(3) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C29 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C29 C28 C27 114.9(3) . . ?
H28A C28 H28B 107.5 . . ?
C27 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
C31 C30 C29 115.6(3) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
N4 C23 C24 123.9(3) . . ?
N4 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C26 C27 C28 115.9(3) . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?

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 O4 C31 O3 -8.7(3) 2_756 . . . ?
Cd1 O4 C31 C30 168.9(2) 2_756 . . . ?
Cd1 O1 C25 O2 -12.0(3) 2_757 . . . ?
Cd1 O1 C25 O2 -179.5(3) . . . . ?
Cd1 O1 C25 C26 163.4(2) 2_757 . . . ?
Cd1 O1 C25 C26 -4.2(5) . . . . ?
Cd1 O3 C31 O4 8.1(3) 2_756 . . . ?
Cd1 O3 C31 C30 -169.4(3) 2_756 . . . ?
Cd1 N1 C1 C2 -171.0(2) . . . . ?
Cd1 N1 C5 C4 171.6(3) . . . . ?
Cd1 N4 C22 C21 179.3(3) 1_464 . . . ?
Cd1 N4 C23 C24 179.3(3) 1_464 . . . ?
Cd1 C31 C30 C29 -160.1(11) 2_756 . . . ?
O4 C31 C30 C29 134.5(3) . . . . ?
O1 C25 C26 C27 -80.3(4) . . . . ?
O3 C31 C30 C29 -47.9(4) . . . . ?
O2 C25 C26 C27 94.9(4) . . . . ?
N1 C5 C4 C3 -0.6(5) . . . . ?
N4 C22 C21 C20 0.3(5) . . . . ?
C12 C11 C18 N3 123.7(3) . . . . ?
C12 C11 C18 O6 -59.0(4) . . . . ?
C12 C11 C10 C9 1.6(5) . . . . ?
C12 C13 C8 C7 179.1(3) . . . . ?
C12 C13 C8 C9 0.8(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C12 C17 C16 C15 1.5(5) . . . . ?
C25 C26 C27 C28 -164.8(3) . . . . ?
C11 C12 C13 C8 1.4(4) . . . . ?
C11 C12 C13 C14 178.9(2) . . . . ?
C11 C12 C17 C16 179.8(3) . . . . ?
C11 C10 C9 C8 0.7(5) . . . . ?
C13 C12 C11 C18 172.9(2) . . . . ?
C13 C12 C11 C10 -2.7(4) . . . . ?
C13 C12 C17 C16 -2.0(4) . . . . ?
C13 C8 C7 O5 -141.6(3) . . . . ?
C13 C8 C7 N2 40.8(4) . . . . ?
C13 C8 C9 C10 -1.9(5) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C20 C24 C23 N4 2.2(6) . . . . ?
C18 N3 C19 C20 88.4(3) . . . . ?
C18 C11 C10 C9 -173.9(3) . . . . ?
C17 C12 C11 C18 -8.9(4) . . . . ?
C17 C12 C11 C10 175.5(3) . . . . ?
C17 C12 C13 C8 -176.8(2) . . . . ?
C17 C12 C13 C14 0.7(4) . . . . ?
C8 C13 C14 C15 178.3(3) . . . . ?
C3 C2 C1 N1 0.0(5) . . . . ?
C2 C3 C6 N2 29.5(4) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C10 C11 C18 N3 -60.7(4) . . . . ?
C10 C11 C18 O6 116.6(3) . . . . ?
C14 C13 C8 C7 1.8(4) . . . . ?
C14 C13 C8 C9 -176.5(3) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C7 N2 C6 C3 -94.4(3) . . . . ?
C7 C8 C9 C10 179.7(3) . . . . ?
C1 N1 C5 C4 -0.7(5) . . . . ?
C19 N3 C18 O6 -1.2(4) . . . . ?
C19 N3 C18 C11 176.1(2) . . . . ?
C19 C20 C24 C23 175.6(3) . . . . ?
C19 C20 C21 C22 -176.8(3) . . . . ?
C9 C8 C7 O5 36.7(4) . . . . ?
C9 C8 C7 N2 -140.8(3) . . . . ?
C22 N4 C23 C24 -2.5(5) . . . . ?
C6 N2 C7 O5 3.4(5) . . . . ?
C6 N2 C7 C8 -179.1(3) . . . . ?
C6 C3 C2 C1 177.5(3) . . . . ?
C6 C3 C4 C5 -177.3(3) . . . . ?
C24 C20 C19 N3 32.6(4) . . . . ?
C24 C20 C21 C22 -0.6(5) . . . . ?
C5 N1 C1 C2 1.0(5) . . . . ?
C21 C20 C19 N3 -151.4(3) . . . . ?
C21 C20 C24 C23 -0.5(5) . . . . ?
C29 C28 C27 C26 -64.3(5) . . . . ?
C4 C3 C2 C1 -1.3(4) . . . . ?
C4 C3 C6 N2 -151.7(3) . . . . ?
C28 C29 C30 C31 179.0(3) . . . . ?
C30 C29 C28 C27 -178.2(3) . . . . ?
C23 N4 C22 C21 1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2071312'
loop_
_audit_author_name
_audit_author_address
'Chi Jie '
;The Cambridge Crystallographic Data Center
China
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31.03 H30.55 Cd Cl0.24 N4 O5.52'
_chemical_formula_sum            'C31.03 H30.55 Cd Cl0.24 N4 O5.52'
_chemical_formula_weight         668.73

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'
Cl Cl 0.1484 0.1585 '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                   9.3563(18)
_cell_length_b                   9.873(2)
_cell_length_c                   17.234(3)
_cell_angle_alpha                77.943(4)
_cell_angle_beta                 75.068(4)
_cell_angle_gamma                71.533(4)
_cell_volume                     1444.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1210
_cell_measurement_theta_min      2.415
_cell_measurement_theta_max      19.465

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.827
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            8359
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         25.230
_diffrn_reflns_theta_full        25.230
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5208
_reflns_number_gt                3439
_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       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_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)+(0.0687P)²+1.4365P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5208
_refine_ls_number_parameters     398
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.002
_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
Cd1 Cd 0.61980(6) 0.96349(6) 0.23184(3) 0.0412(2) Uani 1 1 d . . . . .
O3 O 1.0426(5) 0.7313(5) 0.5273(3) 0.0488(13) Uani 1 1 d . . . . .
O4 O 1.1037(5) 0.0653(5) 0.8022(3) 0.0448(12) Uani 1 1 d . . . . .
N1 N 0.6552(7) 0.9739(7) 0.3595(3) 0.0464(15) Uani 1 1 d . . . . .
N2 N 0.8430(7) 0.8232(6) 0.6246(3) 0.0451(15) Uani 1 1 d . . . . .
H2 H 0.7918 0.8080 0.6732 0.054 Uiso 1 1 calc R U . . .
N3 N 0.8596(6) 0.1065(6) 0.7902(3) 0.0378(13) Uani 1 1 d . . . . .
H3 H 0.7821 0.1654 0.7718 0.045 Uiso 1 1 calc R U . . .
N4 N 0.6767(6) -0.0354(6) 1.0913(3) 0.0410(14) Uani 1 1 d . . . . .
Cl1 Cl 0.4894(13) 0.7767(13) 0.2562(7) 0.041(3) Uani 0.242(8) 1 d . . P A 1
O5 O 0.4256(12) 0.7983(12) 0.2434(8) 0.088(4) Uani 0.758(8) 1 d D . P A 2
O6 O 0.6348(8) 0.7306(7) 0.2872(5) 0.067(2) Uani 0.758(8) 1 d D . P A 2
C1 C 0.5177(11) 0.7071(10) 0.2801(7) 0.038(3) Uani 0.758(8) 1 d D . P A 2
C2 C 0.4951(12) 0.5579(9) 0.3115(5) 0.057(3) Uani 0.758(8) 1 d D . P A 2
H2A H 0.3856 0.5671 0.3226 0.069 Uiso 0.758(8) 1 calc R U P A 2
H2B H 0.5439 0.4986 0.2684 0.069 Uiso 0.758(8) 1 calc R U P A 2
C3 C 0.5551(10) 0.4786(9) 0.3861(4) 0.049(3) Uani 0.758(8) 1 d D . P A 2
H3A H 0.6600 0.4827 0.3791 0.059 Uiso 0.758(8) 1 calc R U P A 2
H3B H 0.5579 0.3781 0.3915 0.059 Uiso 0.758(8) 1 calc R U P A 2
C4 C 0.4603(13) 0.5379(12) 0.4641(5) 0.073(4) Uani 0.758(8) 1 d D . P A 2
H4A H 0.3588 0.5231 0.4753 0.088 Uiso 0.758(8) 1 calc R U P A 2
H4B H 0.4477 0.6407 0.4574 0.088 Uiso 0.758(8) 1 calc R U P A 2
O1 O 0.6102(6) 1.2228(5) 0.1925(3) 0.0510(13) Uani 1 1 d . . . . .
O2 O 0.3964(5) 1.1567(5) 0.2345(3) 0.0519(13) Uani 1 1 d . . . . .
C5 C 0.4661(9) 1.2516(7) 0.2049(4) 0.0429(18) Uani 1 1 d . . . . .
C6 C 0.3685(10) 1.4022(8) 0.1855(5) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.3368 1.4489 0.2338 0.079 Uiso 1 1 calc R U . . .
H6B H 0.2761 1.3971 0.1719 0.079 Uiso 1 1 calc R U . . .
C7 C 0.4463(11) 1.4960(8) 0.1161(5) 0.066(2) Uani 1 1 d . . . . .
H7A H 0.3870 1.5962 0.1173 0.080 Uiso 1 1 calc R U . . .
H7B H 0.5481 1.4867 0.1241 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4607(10) 1.4562(8) 0.0351(5) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.3584 1.4669 0.0272 0.075 Uiso 1 1 calc R U . . .
H8B H 0.5176 1.3553 0.0348 0.075 Uiso 1 1 calc R U . . .
C9 C 0.6529(9) 0.8655(9) 0.4197(5) 0.055(2) Uani 1 1 d . . . . .
H9 H 0.6184 0.7907 0.4134 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6983(8) 0.8567(8) 0.4908(5) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.6965 0.7769 0.5304 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7466(8) 0.9679(7) 0.5027(4) 0.0417(17) Uani 1 1 d . . . . .
C12 C 0.7462(9) 1.0814(8) 0.4412(5) 0.053(2) Uani 1 1 d . . . . .
H12 H 0.7775 1.1588 0.4466 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6997(9) 1.0817(8) 0.3717(5) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.6995 1.1607 0.3313 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8038(8) 0.9650(7) 0.5781(4) 0.0482(18) Uani 1 1 d . . . . .
H14A H 0.8940 1.0008 0.5619 0.058 Uiso 1 1 calc R U . . .
H14B H 0.7247 1.0299 0.6124 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9581(8) 0.7150(7) 0.5932(4) 0.0382(16) Uani 1 1 d . . . . .
C16 C 0.9718(7) 0.5685(7) 0.6437(4) 0.0348(15) Uani 1 1 d . . . . .
C17 C 0.9364(8) 0.4681(7) 0.6143(4) 0.0433(17) Uani 1 1 d . . . . .
H17 H 0.9077 0.4913 0.5643 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9424(8) 0.3305(7) 0.6580(4) 0.0402(16) Uani 1 1 d . . . . .
H18 H 0.9193 0.2630 0.6364 0.048 Uiso 1 1 calc R U . . .
C19 C 0.9822(7) 0.2948(7) 0.7322(4) 0.0362(15) Uani 1 1 d . . . . .
C20 C 1.0215(7) 0.3971(7) 0.7658(4) 0.0357(15) Uani 1 1 d . . . . .
C21 C 1.0189(7) 0.5349(7) 0.7203(4) 0.0348(15) Uani 1 1 d . . . . .
C22 C 1.0640(8) 0.6323(8) 0.7505(5) 0.0497(19) Uani 1 1 d . . . . .
H22 H 1.0667 0.7212 0.7199 0.060 Uiso 1 1 calc R U . . .
C23 C 1.1040(10) 0.5990(8) 0.8240(5) 0.059(2) Uani 1 1 d . . . . .
H23 H 1.1349 0.6641 0.8434 0.071 Uiso 1 1 calc R U . . .
C24 C 1.0981(10) 0.4641(8) 0.8706(5) 0.059(2) Uani 1 1 d . . . . .
H24 H 1.1218 0.4421 0.9218 0.071 Uiso 1 1 calc R U . . .
C25 C 1.0591(8) 0.3678(7) 0.8421(4) 0.0470(18) Uani 1 1 d . . . . .
H25 H 1.0569 0.2795 0.8737 0.056 Uiso 1 1 calc R U . . .
C26 C 0.9886(8) 0.1464(7) 0.7770(4) 0.0351(15) Uani 1 1 d . . . . .
C27 C 0.8453(8) -0.0327(7) 0.8347(4) 0.0443(18) Uani 1 1 d . . . . .
H27A H 0.9456 -0.1028 0.8265 0.053 Uiso 1 1 calc R U . . .
H27B H 0.7774 -0.0641 0.8127 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7840(7) -0.0301(7) 0.9236(4) 0.0369(16) Uani 1 1 d . . . . .
C29 C 0.7055(8) -0.1261(8) 0.9685(4) 0.0466(18) Uani 1 1 d . . . . .
H29 H 0.6865 -0.1912 0.9432 0.056 Uiso 1 1 calc R U . . .
C30 C 0.6546(8) -0.1263(8) 1.0511(5) 0.0478(19) Uani 1 1 d . . . . .
H30 H 0.6023 -0.1930 1.0802 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7529(8) 0.0580(8) 1.0473(5) 0.0487(19) Uani 1 1 d . . . . .
H31 H 0.7699 0.1229 1.0736 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8077(8) 0.0630(8) 0.9647(4) 0.0491(19) Uani 1 1 d . . . . .
H32 H 0.8609 0.1298 0.9369 0.059 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 2.272(7) . ?
Cd1 N1 2.335(6) . ?
Cd1 N4 2.340(6) 1_564 ?
Cd1 O2 2.339(5) . ?
Cd1 Cl1 2.430(11) . ?
Cd1 O4 2.437(5) 2_766 ?
Cd1 O1 2.486(5) . ?
O3 C15 1.217(7) . ?
O4 C26 1.240(7) . ?
O4 Cd1 2.437(5) 2_766 ?
N1 C9 1.328(9) . ?
N1 C13 1.330(9) . ?
N2 C15 1.344(8) . ?
N2 C14 1.448(8) . ?
N2 H2 0.8600 . ?
N3 C26 1.336(8) . ?
N3 C27 1.455(8) . ?
N3 H3 0.8600 . ?
N4 C31 1.333(9) . ?
N4 C30 1.334(9) . ?
N4 Cd1 2.340(6) 1_546 ?
O5 C1 1.226(8) . ?
O6 C1 1.230(8) . ?
C1 C2 1.521(8) . ?
C2 C3 1.501(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.523(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C4 1.54(2) 2_666 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O1 C5 1.256(8) . ?
O2 C5 1.256(8) . ?
C5 C6 1.499(10) . ?
C6 C7 1.528(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.491(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C8 1.504(15) 2_685 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.375(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(9) . ?
C11 C14 1.519(10) . ?
C12 C13 1.375(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.510(9) . ?
C16 C17 1.361(9) . ?
C16 C21 1.440(9) . ?
C17 C18 1.401(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.442(9) . ?
C19 C26 1.497(9) . ?
C20 C25 1.397(9) . ?
C20 C21 1.417(9) . ?
C21 C22 1.398(9) . ?
C22 C23 1.357(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.414(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.336(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 C28 1.494(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C32 1.370(9) . ?
C28 C29 1.370(9) . ?
C29 C30 1.379(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.378(10) . ?
C31 H31 0.9300 . ?
C32 H32 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
O6 Cd1 N1 81.4(2) . . ?
O6 Cd1 N4 105.7(2) . 1_564 ?
N1 Cd1 N4 158.49(19) . 1_564 ?
O6 Cd1 O2 126.8(2) . . ?
N1 Cd1 O2 95.94(19) . . ?
N4 Cd1 O2 95.69(18) 1_564 . ?
N1 Cd1 Cl1 104.2(3) . . ?
N4 Cd1 Cl1 92.5(3) 1_564 . ?
O2 Cd1 Cl1 95.6(3) . . ?
O6 Cd1 O4 96.2(2) . 2_766 ?
N1 Cd1 O4 81.25(18) . 2_766 ?
N4 Cd1 O4 77.83(17) 1_564 2_766 ?
O2 Cd1 O4 136.20(16) . 2_766 ?
Cl1 Cd1 O4 127.6(3) . 2_766 ?
O6 Cd1 O1 170.8(2) . . ?
N1 Cd1 O1 89.39(19) . . ?
N4 Cd1 O1 82.89(18) 1_564 . ?
O2 Cd1 O1 54.10(16) . . ?
Cl1 Cd1 O1 148.4(3) . . ?
O4 Cd1 O1 82.12(16) 2_766 . ?
C26 O4 Cd1 136.8(4) . 2_766 ?
C9 N1 C13 116.4(7) . . ?
C9 N1 Cd1 122.4(5) . . ?
C13 N1 Cd1 120.6(5) . . ?
C15 N2 C14 121.1(6) . . ?
C15 N2 H2 119.5 . . ?
C14 N2 H2 119.5 . . ?
C26 N3 C27 122.5(5) . . ?
C26 N3 H3 118.7 . . ?
C27 N3 H3 118.7 . . ?
C31 N4 C30 116.3(6) . . ?
C31 N4 Cd1 116.0(5) . 1_546 ?
C30 N4 Cd1 127.3(5) . 1_546 ?
C1 O6 Cd1 106.4(6) . . ?
O5 C1 O6 121.0(9) . . ?
O5 C1 C2 120.1(8) . . ?
O6 C1 C2 118.7(8) . . ?
C3 C2 C1 117.2(7) . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C2 C3 C4 114.1(7) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C4 110.7(10) . 2_666 ?
C3 C4 H4A 109.5 . . ?
C4 C4 H4A 109.5 2_666 . ?
C3 C4 H4B 109.5 . . ?
C4 C4 H4B 109.5 2_666 . ?
H4A C4 H4B 108.1 . . ?
C5 O1 Cd1 88.3(4) . . ?
C5 O2 Cd1 95.1(4) . . ?
O2 C5 O1 122.1(6) . . ?
O2 C5 C6 116.6(7) . . ?
O1 C5 C6 121.3(7) . . ?
C5 C6 C7 115.1(7) . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 112.6(7) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 C8 114.6(9) . 2_685 ?
C7 C8 H8A 108.6 . . ?
C8 C8 H8A 108.6 2_685 . ?
C7 C8 H8B 108.6 . . ?
C8 C8 H8B 108.6 2_685 . ?
H8A C8 H8B 107.6 . . ?
N1 C9 C10 124.2(7) . . ?
N1 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
C9 C10 C11 119.2(7) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 116.7(7) . . ?
C12 C11 C14 120.5(6) . . ?
C10 C11 C14 122.7(6) . . ?
C11 C12 C13 120.6(7) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
N1 C13 C12 122.9(7) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N2 C14 C11 113.8(6) . . ?
N2 C14 H14A 108.8 . . ?
C11 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
O3 C15 N2 123.0(6) . . ?
O3 C15 C16 121.6(6) . . ?
N2 C15 C16 115.3(6) . . ?
C17 C16 C21 120.6(6) . . ?
C17 C16 C15 117.4(6) . . ?
C21 C16 C15 122.0(6) . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 C26 118.9(6) . . ?
C20 C19 C26 120.5(6) . . ?
C25 C20 C21 118.2(6) . . ?
C25 C20 C19 123.0(6) . . ?
C21 C20 C19 118.8(6) . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 C16 122.3(6) . . ?
C20 C21 C16 118.5(6) . . ?
C23 C22 C21 121.0(7) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.1(7) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 120.9(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 121.4(7) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
O4 C26 N3 121.2(6) . . ?
O4 C26 C19 123.2(6) . . ?
N3 C26 C19 115.6(6) . . ?
N3 C27 C28 113.4(5) . . ?
N3 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
N3 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C32 C28 C29 116.8(6) . . ?
C32 C28 C27 122.4(6) . . ?
C29 C28 C27 120.7(6) . . ?
C28 C29 C30 120.2(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
N4 C30 C29 123.2(7) . . ?
N4 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
N4 C31 C32 123.3(7) . . ?
N4 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C28 C32 C31 120.2(7) . . ?
C28 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?

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 C1 O5 4.7(16) . . . . ?
Cd1 O6 C1 C2 179.6(8) . . . . ?
O5 C1 C2 C3 -150.9(13) . . . . ?
O6 C1 C2 C3 34.2(15) . . . . ?
C1 C2 C3 C4 73.1(12) . . . . ?
C2 C3 C4 C4 -173.5(11) . . . 2_666 ?
Cd1 O2 C5 O1 -6.6(7) . . . . ?
Cd1 O2 C5 C6 173.9(6) . . . . ?
Cd1 O1 C5 O2 6.2(7) . . . . ?
Cd1 O1 C5 C6 -174.3(6) . . . . ?
O2 C5 C6 C7 -151.5(7) . . . . ?
O1 C5 C6 C7 29.0(11) . . . . ?
C5 C6 C7 C8 73.9(10) . . . . ?
C6 C7 C8 C8 -178.9(9) . . . 2_685 ?
C13 N1 C9 C10 -2.4(12) . . . . ?
Cd1 N1 C9 C10 168.6(6) . . . . ?
N1 C9 C10 C11 1.5(12) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C9 C10 C11 C14 -177.9(7) . . . . ?
C10 C11 C12 C13 -0.2(11) . . . . ?
C14 C11 C12 C13 177.6(7) . . . . ?
C9 N1 C13 C12 2.0(11) . . . . ?
Cd1 N1 C13 C12 -169.2(6) . . . . ?
C11 C12 C13 N1 -0.8(13) . . . . ?
C15 N2 C14 C11 63.5(9) . . . . ?
C12 C11 C14 N2 -161.6(6) . . . . ?
C10 C11 C14 N2 16.0(10) . . . . ?
C14 N2 C15 O3 5.6(11) . . . . ?
C14 N2 C15 C16 -171.7(6) . . . . ?
O3 C15 C16 C17 -66.5(9) . . . . ?
N2 C15 C16 C17 110.8(7) . . . . ?
O3 C15 C16 C21 114.0(8) . . . . ?
N2 C15 C16 C21 -68.7(8) . . . . ?
C21 C16 C17 C18 0.9(10) . . . . ?
C15 C16 C17 C18 -178.5(6) . . . . ?
C16 C17 C18 C19 1.0(10) . . . . ?
C17 C18 C19 C20 -1.3(10) . . . . ?
C17 C18 C19 C26 -179.6(6) . . . . ?
C18 C19 C20 C25 178.3(7) . . . . ?
C26 C19 C20 C25 -3.4(10) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
C26 C19 C20 C21 177.9(6) . . . . ?
C25 C20 C21 C22 4.4(9) . . . . ?
C19 C20 C21 C22 -176.9(6) . . . . ?
C25 C20 C21 C16 -176.6(6) . . . . ?
C19 C20 C21 C16 2.1(9) . . . . ?
C17 C16 C21 C22 176.5(6) . . . . ?
C15 C16 C21 C22 -4.0(10) . . . . ?
C17 C16 C21 C20 -2.5(9) . . . . ?
C15 C16 C21 C20 177.0(6) . . . . ?
C20 C21 C22 C23 -2.7(11) . . . . ?
C16 C21 C22 C23 178.3(7) . . . . ?
C21 C22 C23 C24 -0.6(12) . . . . ?
C22 C23 C24 C25 2.3(13) . . . . ?
C23 C24 C25 C20 -0.5(12) . . . . ?
C21 C20 C25 C24 -2.8(10) . . . . ?
C19 C20 C25 C24 178.6(7) . . . . ?
Cd1 O4 C26 N3 157.4(4) 2_766 . . . ?
Cd1 O4 C26 C19 -24.3(10) 2_766 . . . ?
C27 N3 C26 O4 0.2(9) . . . . ?
C27 N3 C26 C19 -178.3(5) . . . . ?
C18 C19 C26 O4 125.7(7) . . . . ?
C20 C19 C26 O4 -52.6(9) . . . . ?
C18 C19 C26 N3 -55.9(8) . . . . ?
C20 C19 C26 N3 125.8(6) . . . . ?
C26 N3 C27 C28 91.2(7) . . . . ?
N3 C27 C28 C32 -29.3(9) . . . . ?
N3 C27 C28 C29 153.1(6) . . . . ?
C32 C28 C29 C30 -0.1(10) . . . . ?
C27 C28 C29 C30 177.5(6) . . . . ?
C31 N4 C30 C29 -0.3(10) . . . . ?
Cd1 N4 C30 C29 -173.4(5) 1_546 . . . ?
C28 C29 C30 N4 0.5(11) . . . . ?
C30 N4 C31 C32 -0.2(10) . . . . ?
Cd1 N4 C31 C32 173.7(6) 1_546 . . . ?
C29 C28 C32 C31 -0.3(10) . . . . ?
C27 C28 C32 C31 -177.9(6) . . . . ?
N4 C31 C32 C28 0.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.86 2.04 2.840(7) 155 2_676
N3 H3 O5 0.86 1.94 2.706(10) 148 2_666

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.101

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

data_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2071313'
loop_
_audit_author_name
_audit_author_address
'Chi Jie '
;The Cambridge Crystallographic Data Center
China
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Cd N4 O6'
_chemical_formula_sum            'C30 H30 Cd N4 O7'
_chemical_formula_weight         670.98
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.9887(3)
_cell_length_b                   10.5199(4)
_cell_length_c                   17.3822(6)
_cell_angle_alpha                79.3500(10)
_cell_angle_beta                 76.8520(10)
_cell_angle_gamma                67.5230(10)
_cell_volume                     1470.22(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6052
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.380
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6466
_reflns_number_total             7307
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+0.3083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: C10(0.7) H10(0.7) C11(0.7) H11(0.7) C31(0.3) H31(0.3) C32(0.3)
 H32(0.3)
3.a Riding coordinates:
 N2(H2), N3(H3), C25(H25A,H25B)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C15(H15), C16(H16), C20(H20), C21(H21),
 C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.61165(2) 0.10764(2) -0.56708(2) 0.03196(5) Uani 1 1 d . . . . .
O1 O 0.64608(15) -0.09926(14) -0.48401(8) 0.0406(3) Uani 1 1 d . . . . .
O2 O 0.67568(18) -0.30030(16) -0.41543(9) 0.0505(4) Uani 1 1 d . . . . .
O3 O 1.10543(16) -0.06085(14) -0.39830(9) 0.0426(3) Uani 1 1 d . . . . .
O4 O 1.26374(15) -0.25817(14) -0.34511(8) 0.0428(3) Uani 1 1 d . . . . .
O5 O 0.7994(2) 0.00242(15) -1.02517(10) 0.0596(4) Uani 1 1 d . . . . .
O6 O 1.4449(2) -0.63774(17) -1.14361(11) 0.0713(5) Uani 1 1 d . . . . .
N1 N 0.6168(2) 0.0194(2) -0.68304(10) 0.0502(4) Uani 1 1 d . . . . .
N2 N 0.7097(2) -0.16011(17) -0.95143(9) 0.0454(4) Uani 1 1 d . . . . .
H2 H 0.726585 -0.247001 -0.939483 0.054 Uiso 1 1 d R U . . .
N3 N 1.4620(2) -0.46955(16) -1.24209(9) 0.0419(4) Uani 1 1 d . . . . .
H3 H 1.414566 -0.385781 -1.261384 0.050 Uiso 1 1 d R U . . .
N4 N 0.60436(19) 0.21991(16) -0.46154(9) 0.0380(3) Uani 1 1 d . . . . .
C1 C 0.7363(2) -0.21812(18) -0.45673(10) 0.0323(4) Uani 1 1 d . . . . .
C2 C 0.9187(2) -0.2520(2) -0.47840(12) 0.0408(4) Uani 1 1 d . . . . .
H2A H 0.940952 -0.169205 -0.477118 0.049 Uiso 1 1 calc R U . . .
H2B H 0.953292 -0.275161 -0.532704 0.049 Uiso 1 1 calc R U . . .
C3 C 1.0231(3) -0.3693(2) -0.42613(16) 0.0542(6) Uani 1 1 d . . . . .
H3A H 1.009562 -0.454114 -0.431755 0.065 Uiso 1 1 calc R U . . .
H3B H 1.136884 -0.380681 -0.446177 0.065 Uiso 1 1 calc R U . . .
C4 C 0.9876(3) -0.3523(2) -0.33838(15) 0.0578(6) Uani 1 1 d . . . . .
H4A H 1.072792 -0.424736 -0.313233 0.069 Uiso 1 1 calc R U . . .
H4B H 0.885192 -0.365726 -0.315090 0.069 Uiso 1 1 calc R U . . .
C5 C 0.9765(2) -0.2132(2) -0.31894(13) 0.0497(5) Uani 1 1 d . . . . .
H5A H 0.880650 -0.141855 -0.336596 0.060 Uiso 1 1 calc R U . . .
H5B H 0.961678 -0.215533 -0.261720 0.060 Uiso 1 1 calc R U . . .
C6 C 1.1246(2) -0.17428(19) -0.35648(10) 0.0338(4) Uani 1 1 d . . . . .
C7 C 0.7481(3) -0.0318(2) -0.73656(14) 0.0532(6) Uani 1 1 d . . . . .
H7 H 0.849958 -0.047975 -0.724567 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7418(3) -0.0626(2) -0.80934(13) 0.0531(6) Uani 1 1 d . . . . .
H8 H 0.837758 -0.098852 -0.844935 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5936(2) -0.0396(2) -0.82893(11) 0.0386(4) Uani 1 1 d . . . . .
C10 C 0.4639(5) -0.0104(5) -0.7690(2) 0.0531(10) Uani 0.7 1 d . . P A 1
H10 H 0.363316 -0.008432 -0.775861 0.064 Uiso 0.7 1 calc R U P A 1
C11 C 0.4824(4) 0.0165(5) -0.6973(2) 0.0551(10) Uani 0.7 1 d . . P A 1
H11 H 0.392302 0.033592 -0.656473 0.066 Uiso 0.7 1 calc R U P A 1
C12 C 0.5698(3) -0.0614(2) -0.90765(11) 0.0451(5) Uani 1 1 d . . . . .
H12A H 0.477853 -0.092298 -0.898662 0.054 Uiso 1 1 calc R U . . .
H12B H 0.541407 0.026908 -0.940346 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8124(3) -0.1201(2) -1.00949(12) 0.0431(4) Uani 1 1 d . . . . .
C14 C 0.9513(3) -0.2283(2) -1.05471(11) 0.0427(4) Uani 1 1 d . . . . .
C15 C 1.0974(3) -0.2095(2) -1.07107(14) 0.0550(6) Uani 1 1 d . . . . .
H15 H 1.104338 -0.133147 -1.054425 0.066 Uiso 1 1 calc R U . . .
C16 C 1.2379(3) -0.3024(2) -1.11241(14) 0.0565(6) Uani 1 1 d . . . . .
H16 H 1.335840 -0.286438 -1.123257 0.068 Uiso 1 1 calc R U . . .
C17 C 1.2317(3) -0.4161(2) -1.13679(11) 0.0452(5) Uani 1 1 d . . . . .
C18 C 1.0817(3) -0.43878(19) -1.12258(11) 0.0414(4) Uani 1 1 d . . . . .
C19 C 0.9373(3) -0.3437(2) -1.08140(11) 0.0415(4) Uani 1 1 d . . . . .
C20 C 0.7890(3) -0.3658(2) -1.07231(13) 0.0532(5) Uani 1 1 d . . . . .
H20 H 0.693265 -0.302809 -1.047582 0.064 Uiso 1 1 calc R U . . .
C21 C 0.7825(4) -0.4776(3) -1.09900(16) 0.0657(7) Uani 1 1 d . . . . .
H21 H 0.683475 -0.491252 -1.090799 0.079 Uiso 1 1 calc R U . . .
C22 C 0.9235(3) -0.5715(2) -1.13850(16) 0.0639(7) Uani 1 1 d . . . . .
H22 H 0.918204 -0.647484 -1.156350 0.077 Uiso 1 1 calc R U . . .
C23 C 1.0688(3) -0.5520(2) -1.15090(13) 0.0518(5) Uani 1 1 d . . . . .
H23 H 1.161368 -0.613901 -1.178424 0.062 Uiso 1 1 calc R U . . .
C24 C 1.3886(3) -0.5188(2) -1.17495(12) 0.0457(5) Uani 1 1 d . . . . .
C25 C 1.6196(3) -0.5510(2) -1.28460(12) 0.0429(4) Uani 1 1 d . . . . .
H25A H 1.684584 -0.613548 -1.246215 0.051 Uiso 1 1 d R U . . .
H25B H 1.676124 -0.489058 -1.312365 0.051 Uiso 1 1 d R U . . .
C26 C 0.6094(2) 0.36578(18) -0.34373(10) 0.0342(4) Uani 1 1 d . . . . .
C27 C 0.7296(2) 0.1761(2) -0.42258(12) 0.0408(4) Uani 1 1 d . . . . .
H27 H 0.816880 0.095872 -0.435844 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4805(3) 0.4112(2) -0.38446(14) 0.0520(6) Uani 1 1 d . . . . .
H28 H 0.392563 0.491982 -0.372971 0.062 Uiso 1 1 calc R U . . .
C29 C 0.7358(2) 0.2444(2) -0.36339(12) 0.0409(4) Uani 1 1 d . . . . .
H29 H 0.824571 0.208841 -0.336854 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4820(3) 0.3369(2) -0.44210(14) 0.0513(6) Uani 1 1 d . . . . .
H30 H 0.393748 0.369638 -0.468875 0.062 Uiso 1 1 calc R U . . .
C31 C 0.4559(11) 0.0682(11) -0.7881(5) 0.051(2) Uani 0.3 1 d . . P A 2
H31 H 0.360711 0.113091 -0.809533 0.061 Uiso 0.3 1 calc R U P A 2
C32 C 0.4688(10) 0.1022(11) -0.7180(5) 0.050(2) Uani 0.3 1 d . . P A 2
H32 H 0.386822 0.175369 -0.693290 0.060 Uiso 0.3 1 calc R U P A 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
Cd1 O1 2.3140(13) 2_654 ?
Cd1 O1 2.3334(13) . ?
Cd1 O2 2.6454(15) 2_654 ?
Cd1 O3 2.3511(13) 2_754 ?
Cd1 O4 2.4035(14) 2_754 ?
Cd1 N1 2.3543(16) . ?
Cd1 N4 2.3349(15) . ?
Cd1 C6 2.7151(18) 2_754 ?
O1 C1 1.275(2) . ?
O2 C1 1.230(2) . ?
O3 C6 1.249(2) . ?
O4 C6 1.260(2) . ?
O5 C13 1.233(2) . ?
O6 C24 1.228(2) . ?
N1 C7 1.322(3) . ?
N1 C11 1.300(4) . ?
N1 C32 1.478(9) . ?
N2 H2 0.8600 . ?
N2 C12 1.448(2) . ?
N2 C13 1.329(3) . ?
N3 H3 0.8599 . ?
N3 C24 1.324(3) . ?
N3 C25 1.455(3) . ?
N4 C27 1.331(2) . ?
N4 C30 1.337(2) . ?
C1 C2 1.510(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.523(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.515(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.523(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.512(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(3) . ?
C9 C10 1.353(4) . ?
C9 C12 1.502(2) . ?
C9 C31 1.464(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.506(3) . ?
C14 C15 1.361(3) . ?
C14 C19 1.434(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(3) . ?
C17 C18 1.417(3) . ?
C17 C24 1.507(3) . ?
C18 C19 1.431(3) . ?
C18 C23 1.422(3) . ?
C19 C20 1.408(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(4) . ?
C23 H23 0.9300 . ?
C25 H25A 0.9698 . ?
C25 H25B 0.9700 . ?
C25 C26 1.506(2) 1_644 ?
C26 C28 1.377(3) . ?
C26 C29 1.384(3) . ?
C27 H27 0.9300 . ?
C27 C29 1.381(3) . ?
C28 H28 0.9300 . ?
C28 C30 1.374(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.373(12) . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 72.81(5) 2_654 . ?
O1 Cd1 O2 124.17(4) . 2_654 ?
O1 Cd1 O2 51.59(4) 2_654 2_654 ?
O1 Cd1 O3 165.72(5) 2_654 2_754 ?
O1 Cd1 O3 92.94(5) . 2_754 ?
O1 Cd1 O4 139.27(4) 2_654 2_754 ?
O1 Cd1 O4 147.92(4) . 2_754 ?
O1 Cd1 N1 96.14(6) . . ?
O1 Cd1 N1 90.45(5) 2_654 . ?
O1 Cd1 N4 90.66(5) . . ?
O1 Cd1 N4 91.94(5) 2_654 . ?
O1 Cd1 C6 120.27(5) . 2_754 ?
O1 Cd1 C6 166.91(5) 2_654 2_754 ?
O2 Cd1 C6 115.35(5) 2_654 2_754 ?
O3 Cd1 O2 142.68(5) 2_754 2_654 ?
O3 Cd1 O4 54.98(4) 2_754 2_754 ?
O3 Cd1 N1 90.10(6) 2_754 . ?
O3 Cd1 C6 27.36(5) 2_754 2_754 ?
O4 Cd1 O2 87.80(4) 2_754 2_654 ?
O4 Cd1 C6 27.64(5) 2_754 2_754 ?
N1 Cd1 O2 89.61(6) . 2_654 ?
N1 Cd1 O4 85.63(6) . 2_754 ?
N1 Cd1 C6 88.45(6) . 2_754 ?
N4 Cd1 O2 86.88(5) . 2_654 ?
N4 Cd1 O3 89.16(5) . 2_754 ?
N4 Cd1 O4 88.40(5) . 2_754 ?
N4 Cd1 N1 173.19(6) . . ?
N4 Cd1 C6 87.78(5) . 2_754 ?
Cd1 O1 Cd1 107.19(5) 2_654 . ?
C1 O1 Cd1 101.06(11) . 2_654 ?
C1 O1 Cd1 151.28(12) . . ?
C1 O2 Cd1 86.50(11) . 2_654 ?
C6 O3 Cd1 92.76(10) . 2_754 ?
C6 O4 Cd1 90.08(11) . 2_754 ?
C7 N1 Cd1 125.57(14) . . ?
C7 N1 C32 113.4(3) . . ?
C11 N1 Cd1 119.44(18) . . ?
C11 N1 C7 115.0(2) . . ?
C32 N1 Cd1 110.6(3) . . ?
C12 N2 H2 119.0 . . ?
C13 N2 H2 119.1 . . ?
C13 N2 C12 121.82(17) . . ?
C24 N3 H3 118.6 . . ?
C24 N3 C25 122.84(17) . . ?
C25 N3 H3 118.6 . . ?
C27 N4 Cd1 120.88(12) . . ?
C27 N4 C30 117.06(16) . . ?
C30 N4 Cd1 121.81(12) . . ?
O1 C1 C2 116.70(16) . . ?
O2 C1 O1 120.85(16) . . ?
O2 C1 C2 122.45(16) . . ?
C1 C2 H2A 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C1 C2 C3 116.33(18) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.2 . . ?
C3 C2 H2B 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 116.28(19) . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C3 C4 C5 115.36(18) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C4 114.10(18) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
O3 C6 Cd1 59.87(9) . 2_754 ?
O3 C6 O4 122.07(17) . . ?
O3 C6 C5 119.17(16) . . ?
O4 C6 Cd1 62.28(10) . 2_754 ?
O4 C6 C5 118.76(17) . . ?
C5 C6 Cd1 176.35(13) . 2_754 ?
N1 C7 H7 118.3 . . ?
N1 C7 C8 123.4(2) . . ?
C8 C7 H7 118.3 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C12 124.84(18) . . ?
C8 C9 C31 114.5(4) . . ?
C10 C9 C8 115.9(2) . . ?
C10 C9 C12 118.8(2) . . ?
C31 C9 C12 114.6(4) . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
N1 C11 C10 124.6(3) . . ?
N1 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N2 C12 C9 115.20(17) . . ?
N2 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
C9 C12 H12A 108.5 . . ?
C9 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
O5 C13 N2 121.43(19) . . ?
O5 C13 C14 119.7(2) . . ?
N2 C13 C14 118.88(18) . . ?
C15 C14 C13 115.33(17) . . ?
C15 C14 C19 120.01(19) . . ?
C19 C14 C13 124.7(2) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 C24 118.3(2) . . ?
C18 C17 C24 121.53(18) . . ?
C17 C18 C19 119.94(17) . . ?
C17 C18 C23 121.6(2) . . ?
C23 C18 C19 118.4(2) . . ?
C18 C19 C14 117.8(2) . . ?
C20 C19 C14 123.9(2) . . ?
C20 C19 C18 118.16(18) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.3(2) . . ?
C22 C23 H23 119.4 . . ?
O6 C24 N3 123.4(2) . . ?
O6 C24 C17 121.4(2) . . ?
N3 C24 C17 115.13(17) . . ?
N3 C25 H25A 108.7 . . ?
N3 C25 H25B 108.6 . . ?
N3 C25 C26 114.32(16) . 1_644 ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 1_644 . ?
C26 C25 H25B 108.7 1_644 . ?
C28 C26 C25 121.91(17) . 1_466 ?
C28 C26 C29 117.06(17) . . ?
C29 C26 C25 120.88(16) . 1_466 ?
N4 C27 H27 118.5 . . ?
N4 C27 C29 123.04(17) . . ?
C29 C27 H27 118.5 . . ?
C26 C28 H28 120.0 . . ?
C30 C28 C26 119.94(18) . . ?
C30 C28 H28 120.0 . . ?
C26 C29 H29 120.1 . . ?
C27 C29 C26 119.72(17) . . ?
C27 C29 H29 120.1 . . ?
N4 C30 C28 123.16(18) . . ?
N4 C30 H30 118.4 . . ?
C28 C30 H30 118.4 . . ?
C9 C31 H31 120.3 . . ?
C32 C31 C9 119.4(7) . . ?
C32 C31 H31 120.3 . . ?
N1 C32 H32 121.0 . . ?
C31 C32 N1 118.1(7) . . ?
C31 C32 H32 121.0 . . ?

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 O1 C1 O2 0.4(2) 2_654 . . . ?
Cd1 O1 C1 O2 -169.15(18) . . . . ?
Cd1 O1 C1 C2 10.3(3) . . . . ?
Cd1 O1 C1 C2 179.83(13) 2_654 . . . ?
Cd1 O2 C1 O1 -0.32(17) 2_654 . . . ?
Cd1 O2 C1 C2 -179.74(16) 2_654 . . . ?
Cd1 O3 C6 O4 3.38(19) 2_754 . . . ?
Cd1 O3 C6 C5 -175.95(15) 2_754 . . . ?
Cd1 O4 C6 O3 -3.30(18) 2_754 . . . ?
Cd1 O4 C6 C5 176.03(16) 2_754 . . . ?
Cd1 N1 C7 C8 -169.67(19) . . . . ?
Cd1 N1 C11 C10 168.5(4) . . . . ?
Cd1 N1 C32 C31 177.2(8) . . . . ?
Cd1 N4 C27 C29 175.52(16) . . . . ?
Cd1 N4 C30 C28 -174.74(19) . . . . ?
O1 C1 C2 C3 160.77(17) . . . . ?
O2 C1 C2 C3 -19.8(3) . . . . ?
O5 C13 C14 C15 39.2(3) . . . . ?
O5 C13 C14 C19 -139.7(2) . . . . ?
N1 C7 C8 C9 0.2(4) . . . . ?
N2 C13 C14 C15 -138.4(2) . . . . ?
N2 C13 C14 C19 42.6(3) . . . . ?
N4 C27 C29 C26 -1.5(3) . . . . ?
C1 C2 C3 C4 -58.1(3) . . . . ?
C2 C3 C4 C5 -48.7(3) . . . . ?
C3 C4 C5 C6 -54.3(2) . . . . ?
C4 C5 C6 O3 125.4(2) . . . . ?
C4 C5 C6 O4 -54.0(2) . . . . ?
C7 N1 C11 C10 -12.8(6) . . . . ?
C7 N1 C32 C31 30.0(10) . . . . ?
C7 C8 C9 C10 -11.3(4) . . . . ?
C7 C8 C9 C12 176.5(2) . . . . ?
C7 C8 C9 C31 25.6(5) . . . . ?
C8 C9 C10 C11 10.4(6) . . . . ?
C8 C9 C12 N2 24.6(3) . . . . ?
C8 C9 C31 C32 -22.1(11) . . . . ?
C9 C10 C11 N1 1.8(7) . . . . ?
C9 C31 C32 N1 -5.3(14) . . . . ?
C10 C9 C12 N2 -147.4(3) . . . . ?
C11 N1 C7 C8 11.6(4) . . . . ?
C12 N2 C13 O5 4.9(3) . . . . ?
C12 N2 C13 C14 -177.50(17) . . . . ?
C12 C9 C10 C11 -176.9(4) . . . . ?
C12 C9 C31 C32 -176.1(8) . . . . ?
C13 N2 C12 C9 -98.3(2) . . . . ?
C13 C14 C15 C16 179.6(2) . . . . ?
C13 C14 C19 C18 -178.98(17) . . . . ?
C13 C14 C19 C20 3.7(3) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C14 C19 C20 C21 179.9(2) . . . . ?
C15 C14 C19 C18 2.1(3) . . . . ?
C15 C14 C19 C20 -175.2(2) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C15 C16 C17 C24 -175.0(2) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C16 C17 C18 C23 176.6(2) . . . . ?
C16 C17 C24 O6 115.4(3) . . . . ?
C16 C17 C24 N3 -62.3(3) . . . . ?
C17 C18 C19 C14 -0.9(3) . . . . ?
C17 C18 C19 C20 176.58(18) . . . . ?
C17 C18 C23 C22 -178.6(2) . . . . ?
C18 C17 C24 O6 -61.5(3) . . . . ?
C18 C17 C24 N3 120.8(2) . . . . ?
C18 C19 C20 C21 2.6(3) . . . . ?
C19 C14 C15 C16 -1.4(3) . . . . ?
C19 C18 C23 C22 -0.9(3) . . . . ?
C19 C20 C21 C22 -1.9(4) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C21 C22 C23 C18 1.6(4) . . . . ?
C23 C18 C19 C14 -178.64(18) . . . . ?
C23 C18 C19 C20 -1.1(3) . . . . ?
C24 N3 C25 C26 88.6(2) . . . 1_644 ?
C24 C17 C18 C19 175.78(17) . . . . ?
C24 C17 C18 C23 -6.6(3) . . . . ?
C25 N3 C24 O6 -1.6(3) . . . . ?
C25 N3 C24 C17 176.04(17) . . . . ?
C25 C26 C28 C30 175.2(2) 1_466 . . . ?
C25 C26 C29 C27 -174.59(19) 1_466 . . . ?
C26 C28 C30 N4 0.1(4) . . . . ?
C27 N4 C30 C28 -0.4(4) . . . . ?
C28 C26 C29 C27 1.1(3) . . . . ?
C29 C26 C28 C30 -0.4(3) . . . . ?
C30 N4 C27 C29 1.2(3) . . . . ?
C31 C9 C12 N2 175.5(5) . . . . ?
C32 N1 C7 C8 -28.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.037 -0.210 0.256 54.3 7.3 '0.75 H2O'
2 -0.037 0.210 0.744 54.3 6.8 '0.75 H2O'
3 0.407 0.691 0.012 14.9 0.5 '0.25 H2O'
4 0.593 0.309 -0.012 14.9 0.4 '0.25 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
