# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2220246'
loop_
_audit_author_name
_audit_author_address
'zhang zhen'
;Yunnan University
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 Cd N4 O6'
_chemical_formula_sum            'C24 H24 Cd N4 O6'
_chemical_formula_weight         576.87
_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                   8.7263(18)
_cell_length_b                   10.387(2)
_cell_length_c                   13.454(3)
_cell_angle_alpha                94.237(7)
_cell_angle_beta                 98.761(8)
_cell_angle_gamma                96.502(7)
_cell_volume                     1192.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1700 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.9178.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             584
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_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                5580
_reflns_number_total             5911
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.068
_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)+(0.0173P)²+0.5741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 O6(H6A,H6B)
1.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C17(H17), C19(H19)
1.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_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 0.17353(2) 0.23868(2) 0.15081(2) 0.01241(4) Uani 1 1 d . . . . .
N1 N 0.41821(14) 0.28357(12) 0.09967(9) 0.0172(2) Uani 1 1 d . . . . .
N2 N 0.65569(15) 0.65768(12) 0.15499(10) 0.0204(3) Uani 1 1 d . . . . .
N3 N 0.73996(15) 0.78321(12) 0.16266(10) 0.0188(3) Uani 1 1 d . . . . .
N4 N 0.93645(14) 1.17705(12) 0.20640(9) 0.0173(2) Uani 1 1 d . . . . .
O1 O 0.23543(13) 0.40710(10) 0.27346(8) 0.0200(2) Uani 1 1 d . . . . .
O2 O 0.12467(14) 0.47741(10) 0.13213(8) 0.0244(2) Uani 1 1 d . . . . .
O3 O 0.17979(12) 0.97364(10) 0.11410(8) 0.0170(2) Uani 1 1 d . . . . .
O4 O 0.27480(13) 1.09583(10) 0.25651(8) 0.0213(2) Uani 1 1 d . . . . .
O5 O 0.47385(12) 0.80546(10) 0.50522(7) 0.0176(2) Uani 1 1 d . . . . .
O6 O 0.05469(12) 0.20186(10) -0.01383(7) 0.0173(2) Uani 1 1 d . . . . .
H6A H 0.1256 0.2066 -0.0536 0.026 Uiso 1 1 d R U . . .
H6B H -0.0207 0.1376 -0.0335 0.026 Uiso 1 1 d R U . . .
C1 C 0.48543(18) 0.19116(14) 0.05284(11) 0.0194(3) Uani 1 1 d . . . . .
H1 H 0.4315 0.1054 0.0400 0.023 Uiso 1 1 calc R U . . .
C2 C 0.62967(18) 0.21584(15) 0.02271(12) 0.0209(3) Uani 1 1 d . . . . .
H2 H 0.6730 0.1484 -0.0108 0.025 Uiso 1 1 calc R U . . .
C3 C 0.71042(18) 0.34060(15) 0.04211(12) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.8095 0.3599 0.0219 0.024 Uiso 1 1 calc R U . . .
C4 C 0.64355(17) 0.43648(14) 0.09156(11) 0.0168(3) Uani 1 1 d . . . . .
C5 C 0.49649(17) 0.40320(14) 0.11858(11) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.4501 0.4688 0.1520 0.022 Uiso 1 1 calc R U . . .
C6 C 0.72151(17) 0.57079(14) 0.11133(11) 0.0186(3) Uani 1 1 d . . . . .
H6 H 0.8205 0.5930 0.0917 0.022 Uiso 1 1 calc R U . . .
C7 C 0.68015(18) 0.86540(15) 0.21589(12) 0.0200(3) Uani 1 1 d . . . . .
H7 H 0.5909 0.8362 0.2445 0.024 Uiso 1 1 calc R U . . .
C8 C 0.74516(17) 1.00335(14) 0.23411(11) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.6840(2) 1.08919(17) 0.29727(14) 0.0284(4) Uani 1 1 d . . . . .
H9 H 0.5973 1.0598 0.3283 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7510(2) 1.21814(17) 0.31436(15) 0.0318(4) Uani 1 1 d . . . . .
H10 H 0.7104 1.2783 0.3569 0.038 Uiso 1 1 calc R U . . .
C11 C 0.87747(19) 1.25798(15) 0.26879(12) 0.0225(3) Uani 1 1 d . . . . .
H11 H 0.9245 1.3459 0.2821 0.027 Uiso 1 1 calc R U . . .
C12 C 0.87071(17) 1.05330(14) 0.18960(11) 0.0182(3) Uani 1 1 d . . . . .
H12 H 0.9117 0.9962 0.1449 0.022 Uiso 1 1 calc R U . . .
C13 C 0.19671(16) 0.49827(13) 0.22051(11) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.24753(16) 0.63547(13) 0.26816(10) 0.0135(3) Uani 1 1 d . . . . .
C15 C 0.21375(16) 0.74227(13) 0.21594(10) 0.0140(3) Uani 1 1 d . . . . .
H15 H 0.1564 0.7298 0.1493 0.017 Uiso 1 1 calc R U . . .
C16 C 0.26494(16) 0.86821(13) 0.26228(10) 0.0131(3) Uani 1 1 d . . . . .
C17 C 0.34826(16) 0.88574(13) 0.36034(10) 0.0134(3) Uani 1 1 d . . . . .
H17 H 0.3786 0.9711 0.3929 0.016 Uiso 1 1 calc R U . . .
C18 C 0.38710(16) 0.77872(13) 0.41061(10) 0.0138(3) Uani 1 1 d . . . . .
C19 C 0.33585(16) 0.65343(13) 0.36476(10) 0.0151(3) Uani 1 1 d . . . . .
H19 H 0.3611 0.5802 0.3993 0.018 Uiso 1 1 calc R U . . .
C20 C 0.23733(16) 0.98613(13) 0.20681(11) 0.0144(3) Uani 1 1 d . . . . .
C21 C 0.56497(18) 0.70707(14) 0.54438(11) 0.0190(3) Uani 1 1 d . . . . .
H21A H 0.4959 0.6237 0.5400 0.023 Uiso 1 1 calc R U . . .
H21B H 0.6071 0.7327 0.6166 0.023 Uiso 1 1 calc R U . . .
C22 C 0.6992(2) 0.68707(18) 0.48790(13) 0.0273(3) Uani 1 1 d . . . . .
H22A H 0.6565 0.6568 0.4165 0.033 Uiso 1 1 calc R U . . .
H22B H 0.7559 0.6179 0.5173 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8144(2) 0.8101(2) 0.49146(16) 0.0414(5) Uani 1 1 d . . . . .
H23A H 0.8524 0.8437 0.5628 0.050 Uiso 1 1 calc R U . . .
H23B H 0.7596 0.8776 0.4579 0.050 Uiso 1 1 calc R U . . .
C24 C 0.9541(3) 0.7858(3) 0.4399(2) 0.0680(8) Uani 1 1 d . . . . .
H24A H 0.9170 0.7514 0.3695 0.102 Uiso 1 1 calc R U . . .
H24B H 1.0122 0.7227 0.4752 0.102 Uiso 1 1 calc R U . . .
H24C H 1.0227 0.8678 0.4419 0.102 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 N1 2.3493(13) . ?
Cd1 N4 2.3434(13) 1_445 ?
Cd1 O1 2.2723(11) . ?
Cd1 O2 2.5871(12) . ?
Cd1 O4 2.2871(11) 1_545 ?
Cd1 O6 2.2833(11) . ?
N1 C1 1.346(2) . ?
N1 C5 1.3355(19) . ?
N2 N3 1.4112(17) . ?
N2 C6 1.277(2) . ?
N3 C7 1.280(2) . ?
N4 Cd1 2.3434(13) 1_665 ?
N4 C11 1.342(2) . ?
N4 C12 1.3354(18) . ?
O1 C13 1.2717(18) . ?
O2 C13 1.2488(18) . ?
O3 C20 1.2630(18) . ?
O4 Cd1 2.2871(11) 1_565 ?
O4 C20 1.2606(17) . ?
O5 C18 1.3700(16) . ?
O5 C21 1.4458(17) . ?
O6 H6A 0.8772 . ?
O6 H6B 0.8771 . ?
C1 H1 0.9500 . ?
C1 C2 1.383(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(2) . ?
C4 C5 1.400(2) . ?
C4 C6 1.468(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.469(2) . ?
C8 C9 1.392(2) . ?
C8 C12 1.395(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.5081(19) . ?
C14 C15 1.3919(19) . ?
C14 C19 1.3944(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.4007(18) . ?
C16 C17 1.3946(19) . ?
C16 C20 1.5041(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.3909(19) . ?
C18 C19 1.3927(19) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.527(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.527(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O2 89.87(4) . . ?
N4 Cd1 N1 175.04(4) 1_445 . ?
N4 Cd1 O2 94.95(4) 1_445 . ?
O1 Cd1 N1 90.71(4) . . ?
O1 Cd1 N4 91.23(4) . 1_445 ?
O1 Cd1 O2 53.65(4) . . ?
O1 Cd1 O4 92.19(4) . 1_545 ?
O1 Cd1 O6 138.40(4) . . ?
O4 Cd1 N1 89.63(4) 1_545 . ?
O4 Cd1 N4 85.74(4) 1_545 1_445 ?
O4 Cd1 O2 145.83(4) 1_545 . ?
O6 Cd1 N1 90.56(4) . . ?
O6 Cd1 N4 91.01(4) . 1_445 ?
O6 Cd1 O2 84.77(4) . . ?
O6 Cd1 O4 129.40(4) . 1_545 ?
C1 N1 Cd1 122.05(10) . . ?
C5 N1 Cd1 120.02(10) . . ?
C5 N1 C1 117.92(13) . . ?
C6 N2 N3 113.01(13) . . ?
C7 N3 N2 111.49(12) . . ?
C11 N4 Cd1 121.22(10) . 1_665 ?
C12 N4 Cd1 119.74(10) . 1_665 ?
C12 N4 C11 118.16(13) . . ?
C13 O1 Cd1 98.51(9) . . ?
C13 O2 Cd1 84.53(9) . . ?
C20 O4 Cd1 104.41(9) . 1_565 ?
C18 O5 C21 117.73(11) . . ?
Cd1 O6 H6A 109.7 . . ?
Cd1 O6 H6B 121.2 . . ?
H6A O6 H6B 113.1 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.76(14) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.13(14) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.77(14) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.29(13) . . ?
C3 C4 C6 121.07(13) . . ?
C5 C4 C6 120.59(13) . . ?
N1 C5 C4 123.12(14) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C4 119.73(13) . . ?
N2 C6 H6 120.1 . . ?
C4 C6 H6 120.1 . . ?
N3 C7 H7 119.0 . . ?
N3 C7 C8 122.10(13) . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 121.00(14) . . ?
C9 C8 C12 117.44(14) . . ?
C12 C8 C7 121.56(14) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.22(15) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.19(15) . . ?
C11 C10 H10 120.4 . . ?
N4 C11 C10 122.39(14) . . ?
N4 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N4 C12 C8 123.57(14) . . ?
N4 C12 H12 118.2 . . ?
C8 C12 H12 118.2 . . ?
O1 C13 C14 116.69(12) . . ?
O2 C13 O1 122.61(13) . . ?
O2 C13 C14 120.67(13) . . ?
C15 C14 C13 121.26(12) . . ?
C15 C14 C19 120.33(12) . . ?
C19 C14 C13 118.35(12) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.55(13) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C20 121.24(12) . . ?
C17 C16 C15 119.90(12) . . ?
C17 C16 C20 118.82(12) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.25(12) . . ?
C18 C17 H17 119.9 . . ?
O5 C18 C17 116.16(12) . . ?
O5 C18 C19 123.99(13) . . ?
C17 C18 C19 119.84(13) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.02(13) . . ?
C18 C19 H19 120.0 . . ?
O3 C20 C16 120.42(12) . . ?
O4 C20 O3 122.34(13) . . ?
O4 C20 C16 117.24(13) . . ?
O5 C21 H21A 109.0 . . ?
O5 C21 H21B 109.0 . . ?
O5 C21 C22 112.73(13) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.15(15) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C22 C23 C24 112.3(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
O6 H6A N3 0.88 2.01 2.8845(17) 171.0 2_665
O6 H6B O3 0.88 1.85 2.6983(14) 161.4 2_565

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 N1 C1 C2 -179.68(11) . . . . ?
Cd1 N1 C5 C4 179.12(11) . . . . ?
Cd1 N4 C11 C10 -170.29(14) 1_665 . . . ?
Cd1 N4 C12 C8 168.82(12) 1_665 . . . ?
Cd1 O1 C13 O2 9.22(16) . . . . ?
Cd1 O1 C13 C14 -168.51(10) . . . . ?
Cd1 O2 C13 O1 -8.04(14) . . . . ?
Cd1 O2 C13 C14 169.60(12) . . . . ?
Cd1 O4 C20 O3 10.08(16) 1_565 . . . ?
Cd1 O4 C20 C16 -170.38(10) 1_565 . . . ?
N1 C1 C2 C3 0.7(2) . . . . ?
N2 N3 C7 C8 -179.16(14) . . . . ?
N3 N2 C6 C4 -176.07(13) . . . . ?
N3 C7 C8 C9 -176.03(16) . . . . ?
N3 C7 C8 C12 3.6(2) . . . . ?
O1 C13 C14 C15 178.76(13) . . . . ?
O1 C13 C14 C19 1.6(2) . . . . ?
O2 C13 C14 C15 1.0(2) . . . . ?
O2 C13 C14 C19 -176.16(14) . . . . ?
O5 C18 C19 C14 179.81(13) . . . . ?
O5 C21 C22 C23 59.54(18) . . . . ?
C1 N1 C5 C4 0.4(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C2 C3 C4 C6 -178.18(14) . . . . ?
C3 C4 C5 N1 0.5(2) . . . . ?
C3 C4 C6 N2 178.46(15) . . . . ?
C5 N1 C1 C2 -1.0(2) . . . . ?
C5 C4 C6 N2 1.1(2) . . . . ?
C6 N2 N3 C7 -173.15(14) . . . . ?
C6 C4 C5 N1 177.92(14) . . . . ?
C7 C8 C9 C10 178.52(17) . . . . ?
C7 C8 C12 N4 -177.93(14) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C8 C12 N4 1.7(2) . . . . ?
C9 C10 C11 N4 1.5(3) . . . . ?
C11 N4 C12 C8 -0.7(2) . . . . ?
C12 N4 C11 C10 -1.0(2) . . . . ?
C12 C8 C9 C10 -1.1(3) . . . . ?
C13 C14 C15 C16 -179.08(12) . . . . ?
C13 C14 C19 C18 178.96(13) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C14 C15 C16 C20 177.17(13) . . . . ?
C15 C14 C19 C18 1.8(2) . . . . ?
C15 C16 C17 C18 3.0(2) . . . . ?
C15 C16 C20 O3 -6.5(2) . . . . ?
C15 C16 C20 O4 173.99(13) . . . . ?
C16 C17 C18 O5 177.72(12) . . . . ?
C16 C17 C18 C19 -3.2(2) . . . . ?
C17 C16 C20 O3 171.15(13) . . . . ?
C17 C16 C20 O4 -8.41(19) . . . . ?
C17 C18 C19 C14 0.8(2) . . . . ?
C18 O5 C21 C22 68.01(16) . . . . ?
C19 C14 C15 C16 -2.0(2) . . . . ?
C20 C16 C17 C18 -174.62(12) . . . . ?
C21 O5 C18 C17 -157.31(13) . . . . ?
C21 O5 C18 C19 23.7(2) . . . . ?
C21 C22 C23 C24 176.36(17) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2220248'
loop_
_audit_author_name
_audit_author_address
'zhang zhen'
;Yunnan University
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 Cd N3 O7, H2 O'
_chemical_formula_sum            'C21 H28 Cd N3 O8'
_chemical_formula_weight         562.86
_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                   9.2746(4)
_cell_length_b                   10.2958(4)
_cell_length_c                   14.0716(5)
_cell_angle_alpha                73.9000(10)
_cell_angle_beta                 71.884(2)
_cell_angle_gamma                85.412(2)
_cell_volume                     1226.96(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8286
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1233 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.8636.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             574
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      302.0
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_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                4691
_reflns_number_total             6094
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.152
_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)+(0.0510P)²+2.3101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1269
_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 C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C7-O6
 1.22 with sigma of 0.02
 C7-N3
 1.36 with sigma of 0.02
 N3-C8
 1.45 with sigma of 0.02
 N3-C9
 1.44 with sigma of 0.02
 C7-C8
 2.46 with sigma of 0.04
 C7-C9
 2.45 with sigma of 0.04
 N3-C8 \\sim N3-C9
 with sigma of 0.02
3. Restrained planarity
 C7, O6, N3, C8, C9
 with sigma of 0.1
4. Rigid bond restraints
 C7, O6
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0001
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C10 \\sim C11 \\sim C12
\\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20
\\sim C21 \\sim C7 \\sim C8 \\sim C9: within 3.8A with sigma of 0.005 and sigma
for terminal atoms of 0.001 within 3.8A
C7 \\sim O6 \\sim N3 \\sim C8 \\sim C9: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 C7, O6, N3, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Free rotating group:
 O8(H8D,H8E)
7.b Rotating group:
 O7(H7A,H7B)
7.c Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
7.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C14(H14), C16(H16), C7(H7)
7.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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 0.50065(4) 0.08152(3) 0.66787(2) 0.03361(11) Uani 1 1 d . . . . .
N1 N 0.2648(4) 0.0920(3) 0.6407(3) 0.0373(8) Uani 1 1 d . . . . .
N2 N 0.0438(4) 0.4480(4) 0.5220(3) 0.0366(8) Uani 1 1 d . . . . .
O1 O 0.6371(4) 0.2191(3) 0.7044(3) 0.0484(8) Uani 1 1 d . . . . .
O2 O 0.4467(4) 0.3477(3) 0.6755(3) 0.0481(8) Uani 1 1 d . . . . .
O3 O 0.9581(4) 0.4770(3) 0.8027(3) 0.0481(8) Uani 1 1 d . . . . .
O4 O 0.6775(4) 0.9090(3) 0.7002(3) 0.0490(9) Uani 1 1 d . . . . .
O5 O 0.5005(4) 0.8544(3) 0.6457(3) 0.0416(7) Uani 1 1 d . . . . .
O7 O 0.6170(4) 0.1852(3) 0.4974(2) 0.0507(9) Uani 1 1 d . . . . .
H7A H 0.5622 0.1760 0.4610 0.076 Uiso 1 1 d R U . . .
H7B H 0.6201 0.2702 0.4891 0.076 Uiso 1 1 d R U . . .
O8 O 0.7075(5) 0.4471(4) 0.4238(4) 0.0706(12) Uani 1 1 d G . . . .
H8D H 0.6557 0.5139 0.4015 0.106 Uiso 1 1 d G U . . .
H8E H 0.7846 0.4826 0.4273 0.106 Uiso 1 1 d G U . . .
C1 C 0.2052(5) 0.2041(4) 0.5953(4) 0.0404(8) Uani 1 1 d . U . . .
H1 H 0.2597 0.2844 0.5740 0.049 Uiso 1 1 calc R U . . .
C2 C 0.0648(5) 0.2077(4) 0.5780(4) 0.0417(8) Uani 1 1 d . U . . .
C3 C -0.0119(6) 0.0877(5) 0.6067(4) 0.0521(10) Uani 1 1 d . U . . .
H3 H -0.1042 0.0853 0.5941 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0489(6) -0.0287(5) 0.6542(5) 0.0577(10) Uani 1 1 d . U . . .
H4 H -0.0020 -0.1108 0.6743 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1863(5) -0.0230(5) 0.6718(4) 0.0508(10) Uani 1 1 d . U . . .
H5 H 0.2252 -0.1016 0.7063 0.061 Uiso 1 1 calc R U . . .
C6 C -0.0032(5) 0.3316(5) 0.5322(4) 0.0437(9) Uani 1 1 d . U . . .
H6 H -0.0856 0.3249 0.5094 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5703(5) 0.3307(4) 0.6940(3) 0.0361(8) Uani 1 1 d . U . . .
C11 C 0.6460(5) 0.4459(4) 0.7076(3) 0.0305(7) Uani 1 1 d . U . . .
C12 C 0.5956(5) 0.5786(4) 0.6834(3) 0.0300(7) Uani 1 1 d . U . . .
H12 H 0.5145 0.5992 0.6562 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6670(4) 0.6799(4) 0.7000(3) 0.0286(7) Uani 1 1 d . U . . .
C14 C 0.7891(5) 0.6497(4) 0.7400(3) 0.0329(7) Uani 1 1 d . U . . .
H14 H 0.8361 0.7176 0.7518 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8403(5) 0.5173(4) 0.7622(3) 0.0344(7) Uani 1 1 d . U . . .
C16 C 0.7684(5) 0.4163(4) 0.7461(3) 0.0329(7) Uani 1 1 d . U . . .
H16 H 0.8026 0.3278 0.7614 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6124(5) 0.8235(4) 0.6799(3) 0.0300(7) Uani 1 1 d . U . . .
C18 C 1.0396(5) 0.5785(5) 0.8156(4) 0.0439(8) Uani 1 1 d . U . . .
H18A H 0.9706 0.6302 0.8585 0.053 Uiso 1 1 calc R U . . .
H18B H 1.0881 0.6399 0.7486 0.053 Uiso 1 1 calc R U . . .
C19 C 1.1584(6) 0.5119(6) 0.8665(4) 0.0569(8) Uani 1 1 d . U . . .
H19A H 1.1101 0.4457 0.9309 0.068 Uiso 1 1 calc R U . . .
H19B H 1.2308 0.4651 0.8212 0.068 Uiso 1 1 calc R U . . .
C20 C 1.2406(6) 0.6158(6) 0.8884(5) 0.0600(9) Uani 1 1 d . U . . .
H20A H 1.1668 0.6666 0.9295 0.072 Uiso 1 1 calc R U . . .
H20B H 1.2934 0.6786 0.8233 0.072 Uiso 1 1 calc R U . . .
C21 C 1.3544(6) 0.5535(6) 0.9459(4) 0.0600(8) Uani 1 1 d . U . . .
H21A H 1.4284 0.5036 0.9054 0.090 Uiso 1 1 calc R U . . .
H21B H 1.3024 0.4937 1.0116 0.090 Uiso 1 1 calc R U . . .
H21C H 1.4042 0.6239 0.9568 0.090 Uiso 1 1 calc R U . . .
C7 C 0.3380(12) 0.0737(10) 0.9035(6) 0.1271(16) Uani 1 1 d D U . . .
H7 H 0.3713 0.1629 0.8742 0.153 Uiso 1 1 calc R U . . .
O6 O 0.3594(6) 0.0046(5) 0.8453(3) 0.0754(12) Uani 1 1 d D U . . .
N3 N 0.2737(9) 0.0394(6) 1.0030(4) 0.102(2) Uani 1 1 d D U . . .
C8 C 0.2563(13) 0.1273(9) 1.0696(6) 0.1299(17) Uani 1 1 d D U . . .
H8A H 0.3370 0.1929 1.0403 0.195 Uiso 1 1 calc R U . . .
H8B H 0.2596 0.0748 1.1369 0.195 Uiso 1 1 calc R U . . .
H8C H 0.1606 0.1727 1.0759 0.195 Uiso 1 1 calc R U . . .
C9 C 0.2300(13) -0.0937(9) 1.0539(6) 0.1302(17) Uani 1 1 d D U . . .
H9A H 0.1266 -0.1059 1.0575 0.195 Uiso 1 1 calc R U . . .
H9B H 0.2386 -0.1149 1.1227 0.195 Uiso 1 1 calc R U . . .
H9C H 0.2943 -0.1524 1.0165 0.195 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 N1 2.324(3) . ?
Cd1 O1 2.228(3) . ?
Cd1 O4 2.367(3) 1_545 ?
Cd1 O5 2.443(3) 1_545 ?
Cd1 O7 2.283(3) . ?
Cd1 C17 2.753(4) 1_545 ?
Cd1 O6 2.369(4) . ?
N1 C1 1.324(5) . ?
N1 C5 1.333(6) . ?
N2 N2 1.413(6) 2_566 ?
N2 C6 1.263(6) . ?
O1 C10 1.255(5) . ?
O2 C10 1.242(5) . ?
O3 C15 1.369(5) . ?
O3 C18 1.418(5) . ?
O4 Cd1 2.367(3) 1_565 ?
O4 C17 1.246(5) . ?
O5 Cd1 2.443(3) 1_565 ?
O5 C17 1.258(5) . ?
O7 H7A 0.8518 . ?
O7 H7B 0.8518 . ?
O8 H8D 0.8502 . ?
O8 H8E 0.8498 . ?
C1 H1 0.9300 . ?
C1 C2 1.393(6) . ?
C2 C3 1.371(6) . ?
C2 C6 1.452(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C10 C11 1.510(5) . ?
C11 C12 1.393(5) . ?
C11 C16 1.383(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 C14 1.393(5) . ?
C13 C17 1.503(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(5) . ?
C15 C16 1.383(5) . ?
C16 H16 0.9300 . ?
C17 Cd1 2.753(4) 1_565 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.510(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.521(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C7 H7 0.9300 . ?
C7 O6 1.190(8) . ?
C7 N3 1.297(9) . ?
N3 C8 1.440(8) . ?
N3 C9 1.385(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
N1 Cd1 O4 135.62(11) . 1_545 ?
N1 Cd1 O5 82.61(11) . 1_545 ?
N1 Cd1 C17 109.13(12) . 1_545 ?
N1 Cd1 O6 84.07(15) . . ?
O1 Cd1 N1 135.33(12) . . ?
O1 Cd1 O4 88.18(11) . 1_545 ?
O1 Cd1 O5 141.98(11) . 1_545 ?
O1 Cd1 O7 86.47(13) . . ?
O1 Cd1 C17 115.02(11) . 1_545 ?
O1 Cd1 O6 90.93(15) . . ?
O4 Cd1 O5 53.98(10) 1_545 1_545 ?
O4 Cd1 C17 26.84(10) 1_545 1_545 ?
O4 Cd1 O6 87.60(15) 1_545 . ?
O5 Cd1 C17 27.20(10) 1_545 1_545 ?
O7 Cd1 N1 92.01(13) . . ?
O7 Cd1 O4 100.51(13) . 1_545 ?
O7 Cd1 O5 96.09(12) . 1_545 ?
O7 Cd1 C17 100.65(12) . 1_545 ?
O7 Cd1 O6 171.38(14) . . ?
O6 Cd1 O5 91.03(14) . 1_545 ?
O6 Cd1 C17 87.90(14) . 1_545 ?
C1 N1 Cd1 124.2(3) . . ?
C1 N1 C5 118.4(4) . . ?
C5 N1 Cd1 117.4(3) . . ?
C6 N2 N2 112.5(4) . 2_566 ?
C10 O1 Cd1 105.9(3) . . ?
C15 O3 C18 117.6(3) . . ?
C17 O4 Cd1 94.1(2) . 1_565 ?
C17 O5 Cd1 90.2(2) . 1_565 ?
Cd1 O7 H7A 109.4 . . ?
Cd1 O7 H7B 109.4 . . ?
H7A O7 H7B 104.4 . . ?
H8D O8 H8E 104.5 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(4) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C6 123.2(4) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C6 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(5) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2 C6 C2 123.3(4) . . ?
N2 C6 H6 118.4 . . ?
C2 C6 H6 118.4 . . ?
O1 C10 C11 116.7(4) . . ?
O2 C10 O1 123.0(4) . . ?
O2 C10 C11 120.4(4) . . ?
C12 C11 C10 122.1(3) . . ?
C16 C11 C10 117.9(3) . . ?
C16 C11 C12 120.0(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 C17 121.7(3) . . ?
C14 C13 C17 117.9(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
O3 C15 C14 124.1(4) . . ?
O3 C15 C16 115.9(4) . . ?
C16 C15 C14 120.0(4) . . ?
C11 C16 C15 120.5(4) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O4 C17 Cd1 59.1(2) . 1_565 ?
O4 C17 O5 121.4(4) . . ?
O4 C17 C13 118.7(3) . . ?
O5 C17 Cd1 62.6(2) . 1_565 ?
O5 C17 C13 119.9(3) . . ?
C13 C17 Cd1 173.3(3) . 1_565 ?
O3 C18 H18A 109.9 . . ?
O3 C18 H18B 109.9 . . ?
O3 C18 C19 109.0(4) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.7(5) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 113.0(5) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C7 H7 116.2 . . ?
O6 C7 N3 127.7(9) . . ?
N3 C7 H7 116.2 . . ?
C7 O6 Cd1 122.2(5) . . ?
C7 N3 C8 124.8(7) . . ?
C7 N3 C9 119.8(7) . . ?
C9 N3 C8 115.1(6) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
O7 H7A O5 0.85 1.88 2.702(4) 162.5 2_666
O7 H7B O8 0.85 1.91 2.706(5) 154.1 .
O8 H8D O2 0.85 1.92 2.753(5) 167.7 2_666

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 N1 C1 C2 178.7(4) . . . . ?
Cd1 N1 C5 C4 -176.5(4) . . . . ?
Cd1 O1 C10 O2 5.2(6) . . . . ?
Cd1 O1 C10 C11 -176.0(3) . . . . ?
Cd1 O4 C17 O5 5.4(5) 1_565 . . . ?
Cd1 O4 C17 C13 -172.7(3) 1_565 . . . ?
Cd1 O5 C17 O4 -5.2(4) 1_565 . . . ?
Cd1 O5 C17 C13 172.8(3) 1_565 . . . ?
N1 C1 C2 C3 -2.2(8) . . . . ?
N1 C1 C2 C6 177.3(5) . . . . ?
N2 N2 C6 C2 -178.3(5) 2_566 . . . ?
O1 C10 C11 C12 170.4(4) . . . . ?
O1 C10 C11 C16 -10.1(6) . . . . ?
O2 C10 C11 C12 -10.8(7) . . . . ?
O2 C10 C11 C16 168.6(4) . . . . ?
O3 C15 C16 C11 178.7(4) . . . . ?
O3 C18 C19 C20 -176.1(4) . . . . ?
C1 N1 C5 C4 2.7(8) . . . . ?
C1 C2 C3 C4 2.4(8) . . . . ?
C1 C2 C6 N2 -13.5(8) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C3 C2 C6 N2 165.9(5) . . . . ?
C3 C4 C5 N1 -2.4(9) . . . . ?
C5 N1 C1 C2 -0.3(7) . . . . ?
C6 C2 C3 C4 -177.1(5) . . . . ?
C10 C11 C12 C13 178.2(4) . . . . ?
C10 C11 C16 C15 -178.6(4) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C11 C12 C13 C17 -177.1(4) . . . . ?
C12 C11 C16 C15 0.8(6) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C12 C13 C17 O4 177.2(4) . . . . ?
C12 C13 C17 O5 -0.9(6) . . . . ?
C13 C14 C15 O3 -179.3(4) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C14 C13 C17 O4 -0.5(6) . . . . ?
C14 C13 C17 O5 -178.6(4) . . . . ?
C14 C15 C16 C11 0.3(7) . . . . ?
C15 O3 C18 C19 176.9(4) . . . . ?
C16 C11 C12 C13 -1.2(6) . . . . ?
C17 C13 C14 C15 178.4(4) . . . . ?
C18 O3 C15 C14 -4.8(7) . . . . ?
C18 O3 C15 C16 177.0(4) . . . . ?
C18 C19 C20 C21 176.3(5) . . . . ?
O6 C7 N3 C8 177.7(10) . . . . ?
O6 C7 N3 C9 4.3(17) . . . . ?
N3 C7 O6 Cd1 -173.9(8) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_z22112811_0m_4_sq
_database_code_depnum_ccdc_archive 'CCDC 2255489'
loop_
_audit_author_name
_audit_author_address
'zhang zhen'
;Yunnan University
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H44 Cd2 N8 O10'
_chemical_formula_sum            'C48 H44 Cd2 N8 O10'
_chemical_formula_weight         1117.71
_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                   12.3825(7)
_cell_length_b                   12.7510(6)
_cell_length_c                   17.7783(8)
_cell_angle_alpha                82.495(2)
_cell_angle_beta                 77.280(2)
_cell_angle_gamma                70.229(2)
_cell_volume                     2571.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1558 before and 0.0588 after correction.
 
For component 2:
 wR2(int) was 0.1229 before and 0.0756 after correction.
 The Ratio of minimum to maximum transmission is 0.79.

Final HKLF 4 output contains 53223 reflections, Rint = 0.0822
 (27005 with I > 3sig(I), Rint = 0.0617)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       slice
_exptl_crystal_F_000             1128
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10337
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_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                7737
_reflns_number_total             10337
_reflns_special_details          
;
 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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 (G. Sheldrick)'
_refine_diff_density_max         2.199
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.031
_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)+(0.0360P)²+7.4928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1127
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C15(H15), C17(H17), C19(H19), C25(H25), C27(H27),
 C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45),
 C46(H46), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_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 0.39752(3) 0.77103(2) 0.36594(2) 0.02023(10) Uani 1 1 d . . . . .
Cd2 Cd 0.57280(3) 0.76383(3) 0.13992(2) 0.02084(10) Uani 1 1 d . . . . .
O1 O 0.2861(3) 0.9374(2) 0.31936(17) 0.0318(8) Uani 1 1 d . . . . .
O2 O 0.4042(3) 0.8698(3) 0.21236(18) 0.0295(8) Uani 1 1 d . . . . .
O3 O 0.4151(3) 1.1311(2) -0.02450(16) 0.0227(7) Uani 1 1 d . . . . .
O4 O 0.2910(3) 1.3018(2) -0.02121(17) 0.0270(7) Uani 1 1 d . . . . .
O5 O 0.0877(3) 1.3431(2) 0.25468(16) 0.0231(7) Uani 1 1 d . . . . .
O6 O 0.5726(3) 0.6547(2) 0.30965(18) 0.0304(8) Uani 1 1 d . . . . .
O7 O 0.6655(3) 0.6018(3) 0.19260(17) 0.0325(8) Uani 1 1 d . . . . .
O8 O 0.5907(3) 0.3567(2) 0.52735(16) 0.0234(7) Uani 1 1 d . . . . .
O9 O 0.7237(3) 0.1910(2) 0.50915(17) 0.0260(7) Uani 1 1 d . . . . .
O10 O 0.8999(3) 0.1960(2) 0.23006(16) 0.0232(7) Uani 1 1 d . . . . .
N1 N 0.3067(3) 0.6707(3) 0.3166(2) 0.0245(8) Uani 1 1 d . . . . .
N2 N 0.4155(4) 0.3215(3) 0.3489(2) 0.0279(9) Uani 1 1 d . . . . .
N3 N 0.4427(4) 0.2046(3) 0.3519(2) 0.0295(9) Uani 1 1 d . . . . .
N4 N 0.5184(3) -0.1377(3) 0.3941(2) 0.0257(9) Uani 1 1 d . . . . .
N5 N 0.4476(3) 0.6842(3) 0.1041(2) 0.0287(9) Uani 1 1 d . . . . .
N6 N 0.5237(4) 0.3414(3) 0.1370(2) 0.0337(10) Uani 1 1 d . . . . .
N7 N 0.5502(4) 0.2246(3) 0.1398(2) 0.0340(10) Uani 1 1 d . . . . .
N8 N 0.6596(3) -0.1262(3) 0.1840(2) 0.0273(9) Uani 1 1 d . . . . .
C1 C 0.3295(4) 0.9483(4) 0.2483(2) 0.0219(10) Uani 1 1 d . . . . .
C2 C 0.2863(4) 1.0612(3) 0.2082(2) 0.0184(9) Uani 1 1 d . . . . .
C3 C 0.3273(4) 1.0799(3) 0.1301(2) 0.0163(9) Uani 1 1 d . . . . .
H3 H 0.382174 1.020726 0.100761 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2873(4) 1.1861(4) 0.0953(2) 0.0180(9) Uani 1 1 d . . . . .
C5 C 0.2061(4) 1.2719(3) 0.1381(2) 0.0180(9) Uani 1 1 d . . . . .
H5 H 0.177679 1.344031 0.113763 0.022 Uiso 1 1 calc R U . . .
C6 C 0.1661(4) 1.2529(4) 0.2165(2) 0.0208(9) Uani 1 1 d . . . . .
C7 C 0.2072(4) 1.1475(3) 0.2521(2) 0.0175(9) Uani 1 1 d . . . . .
H7 H 0.181502 1.134282 0.305891 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3338(4) 1.2071(3) 0.0106(2) 0.0189(9) Uani 1 1 d . . . . .
C9 C 0.0511(4) 1.3259(4) 0.3368(2) 0.0251(10) Uani 1 1 d . . . . .
H9A H 0.119364 1.303358 0.362603 0.030 Uiso 1 1 calc R U . . .
H9B H 0.014929 1.265755 0.347604 0.030 Uiso 1 1 calc R U . . .
C10 C -0.0366(4) 1.4340(4) 0.3672(3) 0.0279(11) Uani 1 1 d . . . . .
H10A H -0.103917 1.456235 0.340457 0.033 Uiso 1 1 calc R U . . .
H10B H 0.000207 1.493587 0.355638 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0798(4) 1.4225(4) 0.4537(3) 0.0346(12) Uani 1 1 d . . . . .
H11A H -0.109476 1.357989 0.465573 0.042 Uiso 1 1 calc R U . . .
H11B H -0.013492 1.407054 0.480518 0.042 Uiso 1 1 calc R U . . .
C12 C -0.1758(5) 1.5261(5) 0.4842(3) 0.0473(15) Uani 1 1 d . . . . .
H12A H -0.245636 1.536132 0.463064 0.071 Uiso 1 1 calc R U . . .
H12B H -0.149439 1.591336 0.468605 0.071 Uiso 1 1 calc R U . . .
H12C H -0.194522 1.517727 0.540715 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6372(4) 0.5828(3) 0.2645(2) 0.0179(9) Uani 1 1 d . . . . .
C14 C 0.6872(4) 0.4649(3) 0.2959(2) 0.0169(9) Uani 1 1 d . . . . .
C15 C 0.6555(4) 0.4332(3) 0.3735(2) 0.0165(9) Uani 1 1 d . . . . .
H15 H 0.599515 0.486121 0.407240 0.020 Uiso 1 1 calc R U . . .
C16 C 0.7054(3) 0.3246(3) 0.4016(2) 0.0140(8) Uani 1 1 d . . . . .
C17 C 0.7879(4) 0.2473(3) 0.3518(2) 0.0180(9) Uani 1 1 d . . . . .
H17 H 0.823512 0.173152 0.370779 0.022 Uiso 1 1 calc R U . . .
C18 C 0.8180(4) 0.2792(3) 0.2739(2) 0.0179(9) Uani 1 1 d . . . . .
C19 C 0.7687(4) 0.3867(3) 0.2456(2) 0.0185(9) Uani 1 1 d . . . . .
H19 H 0.789572 0.407643 0.192535 0.022 Uiso 1 1 calc R U . . .
C20 C 0.6714(4) 0.2891(3) 0.4843(2) 0.0179(9) Uani 1 1 d . . . . .
C21 C 0.9285(4) 0.2244(4) 0.1484(2) 0.0263(10) Uani 1 1 d . . . . .
H21A H 0.962701 0.285778 0.140018 0.032 Uiso 1 1 calc R U . . .
H21B H 0.857311 0.249048 0.125504 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0162(4) 0.1205(4) 0.1113(3) 0.0266(10) Uani 1 1 d . . . . .
H22A H 0.980973 0.059819 0.119924 0.032 Uiso 1 1 calc R U . . .
H22B H 1.086001 0.095356 0.135733 0.032 Uiso 1 1 calc R U . . .
C23 C 1.0525(4) 0.1444(4) 0.0248(3) 0.0341(12) Uani 1 1 d . . . . .
H23A H 0.982723 0.167487 0.000360 0.041 Uiso 1 1 calc R U . . .
H23B H 1.084919 0.206982 0.016386 0.041 Uiso 1 1 calc R U . . .
C24 C 1.1434(4) 0.0426(5) -0.0137(3) 0.0384(13) Uani 1 1 d . . . . .
H24A H 1.159175 0.058927 -0.069660 0.058 Uiso 1 1 calc R U . . .
H24B H 1.113722 -0.021014 -0.002338 0.058 Uiso 1 1 calc R U . . .
H24C H 1.215706 0.024541 0.006322 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3450(4) 0.5596(4) 0.3254(2) 0.0239(10) Uani 1 1 d . . . . .
H25 H 0.404954 0.524833 0.354442 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3002(4) 0.4922(4) 0.2933(2) 0.0234(10) Uani 1 1 d . . . . .
C27 C 0.2130(4) 0.5440(4) 0.2511(3) 0.0307(11) Uani 1 1 d . . . . .
H27 H 0.181717 0.500654 0.227798 0.037 Uiso 1 1 calc R U . . .
C28 C 0.1714(4) 0.6592(4) 0.2432(3) 0.0345(12) Uani 1 1 d . . . . .
H28 H 0.110343 0.696180 0.215338 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2205(4) 0.7192(4) 0.2765(3) 0.0313(11) Uani 1 1 d . . . . .
H29 H 0.192154 0.798376 0.270889 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3438(4) 0.3701(4) 0.3037(3) 0.0271(11) Uani 1 1 d . . . . .
H30 H 0.318362 0.326403 0.276415 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5214(4) 0.1539(4) 0.3901(3) 0.0254(10) Uani 1 1 d . . . . .
H31 H 0.558089 0.194995 0.410725 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5572(4) 0.0325(4) 0.4031(2) 0.0262(10) Uani 1 1 d . . . . .
C33 C 0.4928(4) -0.0269(3) 0.3826(2) 0.0230(10) Uani 1 1 d . . . . .
H33 H 0.427383 0.013529 0.359373 0.028 Uiso 1 1 calc R U . . .
C34 C 0.6515(4) -0.0271(4) 0.4377(3) 0.0311(11) Uani 1 1 d . . . . .
H34 H 0.696697 0.010207 0.453561 0.037 Uiso 1 1 calc R U . . .
C35 C 0.6789(5) -0.1418(4) 0.4489(3) 0.0364(12) Uani 1 1 d . . . . .
H35 H 0.743731 -0.184461 0.472059 0.044 Uiso 1 1 calc R U . . .
C36 C 0.6112(4) -0.1938(4) 0.4261(3) 0.0290(11) Uani 1 1 d . . . . .
H36 H 0.631506 -0.272708 0.433490 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4744(4) 0.5736(4) 0.1122(3) 0.0280(11) Uani 1 1 d . . . . .
H37 H 0.538235 0.531766 0.136523 0.034 Uiso 1 1 calc R U . . .
C38 C 0.4122(4) 0.5161(4) 0.0862(3) 0.0310(12) Uani 1 1 d . . . . .
C39 C 0.3216(5) 0.5776(5) 0.0492(3) 0.0387(13) Uani 1 1 d . . . . .
H39 H 0.278657 0.541592 0.029657 0.046 Uiso 1 1 calc R U . . .
C40 C 0.2941(5) 0.6936(5) 0.0408(3) 0.0416(13) Uani 1 1 d . . . . .
H40 H 0.231265 0.737629 0.016164 0.050 Uiso 1 1 calc R U . . .
C41 C 0.3584(4) 0.7429(4) 0.0684(3) 0.0342(12) Uani 1 1 d . . . . .
H41 H 0.339471 0.821847 0.062138 0.041 Uiso 1 1 calc R U . . .
C42 C 0.4475(5) 0.3944(4) 0.0960(3) 0.0342(12) Uani 1 1 d . . . . .
H42 H 0.413377 0.354730 0.071743 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6252(4) 0.1764(4) 0.1828(3) 0.0296(12) Uani 1 1 d . . . . .
H43 H 0.654188 0.221169 0.206535 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6685(4) 0.0551(4) 0.1970(2) 0.0280(11) Uani 1 1 d . . . . .
C45 C 0.6224(4) -0.0151(4) 0.1706(2) 0.0251(10) Uani 1 1 d . . . . .
H45 H 0.561634 0.016993 0.141828 0.030 Uiso 1 1 calc R U . . .
C46 C 0.7457(5) -0.1709(4) 0.2237(3) 0.0348(12) Uani 1 1 d . . . . .
H46 H 0.771459 -0.249510 0.234190 0.042 Uiso 1 1 calc R U . . .
C47 C 0.7994(5) -0.1067(5) 0.2504(3) 0.0381(13) Uani 1 1 d . . . . .
H47 H 0.862517 -0.140843 0.276972 0.046 Uiso 1 1 calc R U . . .
C48 C 0.7585(5) 0.0067(4) 0.2373(3) 0.0342(12) Uani 1 1 d . . . . .
H48 H 0.792251 0.052482 0.256086 0.041 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 O1 2.270(3) . ?
Cd1 O6 2.271(3) . ?
Cd1 O8 2.330(3) 2_666 ?
Cd1 O9 2.396(3) 2_666 ?
Cd1 N1 2.318(4) . ?
Cd1 N4 2.346(4) 1_565 ?
Cd1 C20 2.705(4) 2_666 ?
Cd2 O2 2.282(3) . ?
Cd2 O3 2.305(3) 2_675 ?
Cd2 O4 2.437(3) 2_675 ?
Cd2 O7 2.197(3) . ?
Cd2 N5 2.347(4) . ?
Cd2 N8 2.326(4) 1_565 ?
Cd2 C8 2.703(4) 2_675 ?
O1 C1 1.268(5) . ?
O2 C1 1.244(5) . ?
O3 C8 1.251(5) . ?
O4 C8 1.257(5) . ?
O5 C6 1.373(5) . ?
O5 C9 1.442(5) . ?
O6 C13 1.240(5) . ?
O7 C13 1.263(5) . ?
O8 C20 1.257(5) . ?
O9 C20 1.270(5) . ?
O10 C18 1.380(5) . ?
O10 C21 1.444(5) . ?
N1 C25 1.332(5) . ?
N1 C29 1.343(6) . ?
N2 N3 1.410(5) . ?
N2 C30 1.275(6) . ?
N3 C31 1.256(6) . ?
N4 C33 1.337(5) . ?
N4 C36 1.336(6) . ?
N5 C37 1.332(6) . ?
N5 C41 1.344(6) . ?
N6 N7 1.409(5) . ?
N6 C42 1.274(7) . ?
N7 C43 1.275(7) . ?
N8 C45 1.339(6) . ?
N8 C46 1.332(6) . ?
C1 C2 1.498(6) . ?
C2 C3 1.390(5) . ?
C2 C7 1.392(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 C5 1.386(6) . ?
C4 C8 1.513(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(6) . ?
C6 C7 1.388(6) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.515(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.503(6) . ?
C14 C15 1.394(5) . ?
C14 C19 1.402(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 C17 1.396(6) . ?
C16 C20 1.492(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(6) . ?
C18 C19 1.376(6) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.526(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.401(6) . ?
C26 C27 1.381(7) . ?
C26 C30 1.467(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.460(6) . ?
C32 C33 1.396(6) . ?
C32 C34 1.384(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.383(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.402(7) . ?
C38 C39 1.380(7) . ?
C38 C42 1.460(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.366(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.462(7) . ?
C44 C45 1.386(6) . ?
C44 C48 1.381(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.396(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.368(7) . ?
C48 H48 0.9500 . ?

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 O6 129.35(11) . . ?
O1 Cd1 O8 143.73(11) . 2_666 ?
O1 Cd1 O9 88.76(10) . 2_666 ?
O1 Cd1 N1 93.04(13) . . ?
O1 Cd1 N4 88.82(13) . 1_565 ?
O1 Cd1 C20 116.52(12) . 2_666 ?
O6 Cd1 O8 86.91(10) . 2_666 ?
O6 Cd1 O9 140.34(11) . 2_666 ?
O6 Cd1 N1 88.59(13) . . ?
O6 Cd1 N4 81.60(13) . 1_565 ?
O6 Cd1 C20 113.70(12) . 2_666 ?
O8 Cd1 O9 55.67(10) 2_666 2_666 ?
O8 Cd1 N4 97.07(12) 2_666 1_565 ?
O8 Cd1 C20 27.66(11) 2_666 2_666 ?
O9 Cd1 C20 28.01(11) 2_666 2_666 ?
N1 Cd1 O8 88.04(12) . 2_666 ?
N1 Cd1 O9 101.41(12) . 2_666 ?
N1 Cd1 N4 168.65(12) . 1_565 ?
N1 Cd1 C20 95.33(12) . 2_666 ?
N4 Cd1 O9 89.81(11) 1_565 2_666 ?
N4 Cd1 C20 93.84(12) 1_565 2_666 ?
O2 Cd2 O3 102.90(11) . 2_675 ?
O2 Cd2 O4 155.85(11) . 2_675 ?
O2 Cd2 N5 83.29(12) . . ?
O2 Cd2 N8 84.84(13) . 1_565 ?
O2 Cd2 C8 129.78(12) . 2_675 ?
O3 Cd2 O4 55.17(10) 2_675 2_675 ?
O3 Cd2 N5 92.11(12) 2_675 . ?
O3 Cd2 N8 86.87(12) 2_675 1_565 ?
O3 Cd2 C8 27.48(11) 2_675 2_675 ?
O4 Cd2 C8 27.68(11) 2_675 2_675 ?
O7 Cd2 O2 117.11(11) . . ?
O7 Cd2 O3 139.91(11) . 2_675 ?
O7 Cd2 O4 85.02(10) . 2_675 ?
O7 Cd2 N5 90.24(13) . . ?
O7 Cd2 N8 98.53(13) . 1_565 ?
O7 Cd2 C8 112.58(12) . 2_675 ?
N5 Cd2 O4 87.30(12) . 2_675 ?
N5 Cd2 C8 89.82(12) . 2_675 ?
N8 Cd2 O4 102.19(12) 1_565 2_675 ?
N8 Cd2 N5 167.55(14) 1_565 . ?
N8 Cd2 C8 94.90(12) 1_565 2_675 ?
C1 O1 Cd1 107.0(3) . . ?
C1 O2 Cd2 162.2(3) . . ?
C8 O3 Cd2 94.3(2) . 2_675 ?
C8 O4 Cd2 88.0(2) . 2_675 ?
C6 O5 C9 116.9(3) . . ?
C13 O6 Cd1 154.4(3) . . ?
C13 O7 Cd2 118.5(3) . . ?
C20 O8 Cd1 93.0(2) . 2_666 ?
C20 O9 Cd1 89.6(2) . 2_666 ?
C18 O10 C21 116.3(3) . . ?
C25 N1 Cd1 118.7(3) . . ?
C25 N1 C29 118.3(4) . . ?
C29 N1 Cd1 122.9(3) . . ?
C30 N2 N3 111.4(4) . . ?
C31 N3 N2 112.9(4) . . ?
C33 N4 Cd1 121.1(3) . 1_545 ?
C36 N4 Cd1 121.1(3) . 1_545 ?
C36 N4 C33 117.7(4) . . ?
C37 N5 Cd2 117.8(3) . . ?
C37 N5 C41 118.4(4) . . ?
C41 N5 Cd2 123.4(3) . . ?
C42 N6 N7 113.6(4) . . ?
C43 N7 N6 110.7(4) . . ?
C45 N8 Cd2 120.2(3) . 1_545 ?
C46 N8 Cd2 121.5(3) . 1_545 ?
C46 N8 C45 118.3(4) . . ?
O1 C1 C2 117.1(4) . . ?
O2 C1 O1 122.4(4) . . ?
O2 C1 C2 120.5(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 C7 121.0(4) . . ?
C7 C2 C1 118.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 C8 119.2(4) . . ?
C5 C4 C8 120.6(4) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
O5 C6 C5 116.5(4) . . ?
O5 C6 C7 123.6(4) . . ?
C7 C6 C5 119.9(4) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 C2 119.2(4) . . ?
C6 C7 H7 120.4 . . ?
O3 C8 Cd2 58.2(2) . 2_675 ?
O3 C8 O4 122.5(4) . . ?
O3 C8 C4 119.0(4) . . ?
O4 C8 Cd2 64.3(2) . 2_675 ?
O4 C8 C4 118.4(4) . . ?
C4 C8 Cd2 177.1(3) . 2_675 ?
O5 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
O5 C9 C10 108.4(4) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.7(4) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.7(5) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 O7 124.3(4) . . ?
O6 C13 C14 119.1(4) . . ?
O7 C13 C14 116.6(4) . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 C19 120.1(4) . . ?
C19 C14 C13 118.6(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 C20 120.8(3) . . ?
C17 C16 C20 119.5(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
O10 C18 C17 114.8(4) . . ?
C19 C18 O10 124.3(4) . . ?
C19 C18 C17 120.9(4) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
O8 C20 Cd1 59.3(2) . 2_666 ?
O8 C20 O9 121.7(4) . . ?
O8 C20 C16 119.1(4) . . ?
O9 C20 Cd1 62.3(2) . 2_666 ?
O9 C20 C16 119.2(4) . . ?
C16 C20 Cd1 178.1(3) . 2_666 ?
O10 C21 H21A 110.2 . . ?
O10 C21 H21B 110.2 . . ?
O10 C21 C22 107.5(4) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.6(4) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.8(4) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 H25 118.7 . . ?
N1 C25 C26 122.5(4) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C30 121.4(4) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C30 120.4(4) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(5) . . ?
C29 C28 H28 120.7 . . ?
N1 C29 C28 122.9(4) . . ?
N1 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
N2 C30 C26 121.1(4) . . ?
N2 C30 H30 119.5 . . ?
C26 C30 H30 119.5 . . ?
N3 C31 H31 119.5 . . ?
N3 C31 C32 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.8(4) . . ?
C34 C32 C31 122.4(4) . . ?
C34 C32 C33 117.8(4) . . ?
N4 C33 C32 123.5(5) . . ?
N4 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C32 C34 H34 120.6 . . ?
C35 C34 C32 118.9(5) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(5) . . ?
C36 C35 H35 120.3 . . ?
N4 C36 C35 122.7(4) . . ?
N4 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
N5 C37 H37 118.6 . . ?
N5 C37 C38 122.8(5) . . ?
C38 C37 H37 118.6 . . ?
C37 C38 C42 119.9(5) . . ?
C39 C38 C37 118.0(5) . . ?
C39 C38 C42 122.1(5) . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 119.0(5) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(5) . . ?
C41 C40 H40 120.4 . . ?
N5 C41 C40 122.6(5) . . ?
N5 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
N6 C42 C38 120.2(5) . . ?
N6 C42 H42 119.9 . . ?
C38 C42 H42 119.9 . . ?
N7 C43 H43 118.6 . . ?
N7 C43 C44 122.9(4) . . ?
C44 C43 H43 118.6 . . ?
C45 C44 C43 122.0(5) . . ?
C48 C44 C43 120.3(4) . . ?
C48 C44 C45 117.7(5) . . ?
N8 C45 C44 123.0(5) . . ?
N8 C45 H45 118.5 . . ?
C44 C45 H45 118.5 . . ?
N8 C46 H46 118.7 . . ?
N8 C46 C47 122.5(5) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.1(5) . . ?
C48 C47 H47 120.9 . . ?
C44 C48 H48 119.8 . . ?
C47 C48 C44 120.3(5) . . ?
C47 C48 H48 119.8 . . ?

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 12.3(5) . . . . ?
Cd1 O1 C1 C2 -168.1(3) . . . . ?
Cd1 O6 C13 O7 76.0(8) . . . . ?
Cd1 O6 C13 C14 -104.4(7) . . . . ?
Cd1 O8 C20 O9 -0.3(4) 2_666 . . . ?
Cd1 O8 C20 C16 178.8(3) 2_666 . . . ?
Cd1 O9 C20 O8 0.3(4) 2_666 . . . ?
Cd1 O9 C20 C16 -178.8(3) 2_666 . . . ?
Cd1 N1 C25 C26 -175.9(3) . . . . ?
Cd1 N1 C29 C28 175.9(4) . . . . ?
Cd1 N4 C33 C32 175.6(3) 1_545 . . . ?
Cd1 N4 C36 C35 -174.9(3) 1_545 . . . ?
Cd2 O2 C1 O1 -122.5(9) . . . . ?
Cd2 O2 C1 C2 58.0(12) . . . . ?
Cd2 O3 C8 O4 -0.6(4) 2_675 . . . ?
Cd2 O3 C8 C4 -178.7(3) 2_675 . . . ?
Cd2 O4 C8 O3 0.6(4) 2_675 . . . ?
Cd2 O4 C8 C4 178.7(3) 2_675 . . . ?
Cd2 O7 C13 O6 -10.9(6) . . . . ?
Cd2 O7 C13 C14 169.6(3) . . . . ?
Cd2 N5 C37 C38 -174.0(3) . . . . ?
Cd2 N5 C41 C40 173.0(4) . . . . ?
Cd2 N8 C45 C44 178.4(3) 1_545 . . . ?
Cd2 N8 C46 C47 179.7(4) 1_545 . . . ?
O1 C1 C2 C3 -178.6(4) . . . . ?
O1 C1 C2 C7 3.6(6) . . . . ?
O2 C1 C2 C3 1.0(6) . . . . ?
O2 C1 C2 C7 -176.8(4) . . . . ?
O5 C6 C7 C2 179.7(4) . . . . ?
O5 C9 C10 C11 179.9(4) . . . . ?
O6 C13 C14 C15 4.8(6) . . . . ?
O6 C13 C14 C19 -174.1(4) . . . . ?
O7 C13 C14 C15 -175.6(4) . . . . ?
O7 C13 C14 C19 5.4(6) . . . . ?
O10 C18 C19 C14 -179.2(4) . . . . ?
O10 C21 C22 C23 -179.1(4) . . . . ?
N1 C25 C26 C27 0.0(6) . . . . ?
N1 C25 C26 C30 -180.0(4) . . . . ?
N2 N3 C31 C32 176.8(4) . . . . ?
N3 N2 C30 C26 178.1(4) . . . . ?
N3 C31 C32 C33 -9.1(6) . . . . ?
N3 C31 C32 C34 173.1(4) . . . . ?
N5 C37 C38 C39 1.7(6) . . . . ?
N5 C37 C38 C42 179.1(4) . . . . ?
N6 N7 C43 C44 179.5(4) . . . . ?
N7 N6 C42 C38 -178.9(4) . . . . ?
N7 C43 C44 C45 -6.4(7) . . . . ?
N7 C43 C44 C48 173.2(4) . . . . ?
N8 C46 C47 C48 2.3(7) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
C1 C2 C7 C6 179.7(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C8 178.7(4) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C3 C4 C8 O3 -6.5(6) . . . . ?
C3 C4 C8 O4 175.3(4) . . . . ?
C4 C5 C6 O5 178.7(4) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C4 C8 O3 173.1(4) . . . . ?
C5 C4 C8 O4 -5.1(6) . . . . ?
C5 C6 C7 C2 -1.4(6) . . . . ?
C6 O5 C9 C10 -178.8(3) . . . . ?
C7 C2 C3 C4 -0.9(6) . . . . ?
C8 C4 C5 C6 -178.1(4) . . . . ?
C9 O5 C6 C5 -176.4(4) . . . . ?
C9 O5 C6 C7 2.5(6) . . . . ?
C9 C10 C11 C12 -174.7(4) . . . . ?
C13 C14 C15 C16 -178.1(4) . . . . ?
C13 C14 C19 C18 177.9(4) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C14 C15 C16 C20 -179.4(4) . . . . ?
C15 C14 C19 C18 -1.0(6) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C15 C16 C20 O8 5.0(6) . . . . ?
C15 C16 C20 O9 -175.9(4) . . . . ?
C16 C17 C18 O10 -179.7(4) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C16 C20 O8 -174.6(4) . . . . ?
C17 C16 C20 O9 4.4(6) . . . . ?
C17 C18 C19 C14 0.1(6) . . . . ?
C18 O10 C21 C22 -178.1(3) . . . . ?
C19 C14 C15 C16 0.8(6) . . . . ?
C20 C16 C17 C18 178.5(4) . . . . ?
C21 O10 C18 C17 176.8(4) . . . . ?
C21 O10 C18 C19 -3.8(6) . . . . ?
C21 C22 C23 C24 178.2(4) . . . . ?
C25 N1 C29 C28 -1.0(7) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C25 C26 C30 N2 7.3(6) . . . . ?
C26 C27 C28 C29 1.3(7) . . . . ?
C27 C26 C30 N2 -172.7(4) . . . . ?
C27 C28 C29 N1 -0.2(7) . . . . ?
C29 N1 C25 C26 1.1(6) . . . . ?
C30 N2 N3 C31 173.6(4) . . . . ?
C30 C26 C27 C28 178.8(4) . . . . ?
C31 C32 C33 N4 -178.6(4) . . . . ?
C31 C32 C34 C35 179.2(4) . . . . ?
C32 C34 C35 C36 -0.7(7) . . . . ?
C33 N4 C36 C35 1.4(6) . . . . ?
C33 C32 C34 C35 1.3(6) . . . . ?
C34 C32 C33 N4 -0.7(6) . . . . ?
C34 C35 C36 N4 -0.8(7) . . . . ?
C36 N4 C33 C32 -0.7(6) . . . . ?
C37 N5 C41 C40 0.5(7) . . . . ?
C37 C38 C39 C40 -1.5(7) . . . . ?
C37 C38 C42 N6 9.5(7) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C39 C38 C42 N6 -173.1(4) . . . . ?
C39 C40 C41 N5 -0.4(8) . . . . ?
C41 N5 C37 C38 -1.2(6) . . . . ?
C42 N6 N7 C43 -178.8(4) . . . . ?
C42 C38 C39 C40 -178.9(4) . . . . ?
C43 C44 C45 N8 -179.0(4) . . . . ?
C43 C44 C48 C47 -179.8(4) . . . . ?
C45 N8 C46 C47 -1.2(7) . . . . ?
C45 C44 C48 C47 -0.1(7) . . . . ?
C46 N8 C45 C44 -0.7(6) . . . . ?
C46 C47 C48 C44 -1.6(7) . . . . ?
C48 C44 C45 N8 1.4(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.170 0.330 503 85 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_yn_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2255491'
loop_
_audit_author_name
_audit_author_address
'zhang zhen'
;Yunnan University
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H62 Cd2 N8 O17'
_chemical_formula_sum            'C60 H62 Cd2 N8 O17'
_chemical_formula_weight         1391.97
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5651(8)
_cell_length_b                   29.378(3)
_cell_length_c                   24.244(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.208(4)
_cell_angle_gamma                90
_cell_volume                     6096.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8963
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.019528
_exptl_absorpt_correction_T_min  0.004777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1308 before and 0.0799 after correction.
 
For component 2:
 wR2(int) was 0.1354 before and 0.0835 after correction.
 The Ratio of minimum to maximum transmission is 0.25.

Final HKLF 4 output contains 42374 reflections, Rint = 0.1405
 (17142 with I > 3sig(I), Rint = 0.1127)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12495
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         1.089
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_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                9242
_reflns_number_total             12495
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 (G. Sheldrick)'
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         12495
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.074
_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)+(0.0416P)²+29.9163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1852
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5585(14)
 0.4415(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Rigid body (RIGU) restrains
 C24, C23, C22, C21
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0001
4.a Rotating group:
 O00C(H00A,H00B), O11(H11A,H11B)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11C,H11D), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C15(H15A), C17(H17), C19(H19), C27(H27), C29(H29),
 C31(H31), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53),
 C54(H54), C55(H55), C57(H57), C58(H58), C59(H59), C60(H60)
4.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C36(H36A,H36B,H36C)
4.e Idealised tetrahedral OH refined as rotating group:
 O10(H10), O15(H15)
;
_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 0.47804(8) 0.39676(2) 0.75905(3) 0.03341(17) Uani 1 1 d . . . . .
Cd2 Cd 0.50803(8) 0.09125(2) 0.76349(3) 0.03194(17) Uani 1 1 d . . . . .
O00C O 0.6005(8) 0.0349(2) 0.7091(3) 0.0366(16) Uani 1 1 d . . . . .
H00A H 0.530129 0.013605 0.705157 0.055 Uiso 1 1 d R U . . .
H00B H 0.611228 0.045286 0.675801 0.055 Uiso 1 1 d R U . . .
O1 O 0.4379(8) 0.3257(2) 0.7287(2) 0.0346(14) Uani 1 1 d . . . . .
O2 O 0.3894(9) 0.3629(2) 0.6511(3) 0.0390(17) Uani 1 1 d . . . . .
O3 O 0.5343(8) 0.1638(2) 0.7337(2) 0.0336(14) Uani 1 1 d . . . . .
O4 O 0.5615(9) 0.1238(2) 0.6573(3) 0.0388(16) Uani 1 1 d . . . . .
O5 O 0.4090(10) 0.2398(2) 0.5063(3) 0.051(2) Uani 1 1 d . . . . .
O6 O 0.5824(8) 0.3945(2) 0.8547(3) 0.0391(16) Uani 1 1 d . . . . .
O7 O 0.5738(8) 0.4600(2) 0.8104(2) 0.0380(16) Uani 1 1 d . . . . .
O8 O 0.8140(11) 0.5708(3) 0.9422(3) 0.061(2) Uani 1 1 d . . . . .
O9 O 0.7114(9) 0.4625(3) 1.1030(3) 0.0424(18) Uani 1 1 d . . . . .
O10 O 0.6003(10) 0.4032(3) 1.0596(3) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.603634 0.392511 1.091809 0.078 Uiso 1 1 calc R U . . .
O11 O 0.3821(8) 0.4540(2) 0.7047(3) 0.0362(16) Uani 1 1 d . . . . .
H11A H 0.453846 0.474676 0.701280 0.054 Uiso 1 1 d R U . . .
H11B H 0.364129 0.443868 0.671391 0.054 Uiso 1 1 d R U . . .
O12 O 0.4097(8) 0.0943(2) 0.8546(3) 0.0370(15) Uani 1 1 d . . . . .
O13 O 0.4315(8) 0.0264(2) 0.8164(2) 0.0372(15) Uani 1 1 d . . . . .
O14 O 0.2464(8) 0.0467(2) 1.1006(3) 0.0378(16) Uani 1 1 d . . . . .
O15 O 0.3449(9) 0.1047(3) 1.0535(3) 0.0419(17) Uani 1 1 d . . . . .
H15 H 0.370250 0.114890 1.085007 0.063 Uiso 1 1 calc R U . . .
O16 O 0.2868(9) -0.0831(3) 0.9621(3) 0.0469(19) Uani 1 1 d . . . . .
N1 N 0.2463(9) 0.3925(3) 0.8057(3) 0.0347(19) Uani 1 1 d . . . . .
N2 N 0.0393(10) 0.2664(3) 0.8392(3) 0.044(2) Uani 1 1 d . . . . .
N3 N -0.0521(12) 0.2268(3) 0.8405(4) 0.048(2) Uani 1 1 d . . . . .
N4 N -0.2553(9) 0.0978(3) 0.8134(3) 0.0333(18) Uani 1 1 d . . . . .
N5 N 0.2501(10) 0.0970(3) 0.7298(3) 0.0367(19) Uani 1 1 d . . . . .
N6 N 0.0318(10) 0.2236(3) 0.6995(4) 0.043(2) Uani 1 1 d . . . . .
N7 N -0.0644(12) 0.2627(3) 0.6986(4) 0.046(2) Uani 1 1 d . . . . .
N8 N -0.2732(10) 0.3892(3) 0.7238(3) 0.0357(19) Uani 1 1 d . . . . .
C1 C 0.4211(11) 0.3271(3) 0.6766(4) 0.035(2) Uani 1 1 d . . . . .
C2 C 0.4381(12) 0.2822(3) 0.6459(4) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.4144(13) 0.2807(3) 0.5897(4) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.386295 0.307381 0.569614 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4324(12) 0.2390(3) 0.5624(4) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.4744(13) 0.2007(3) 0.5920(4) 0.038(2) Uani 1 1 d . . . . .
H5 H 0.488895 0.172699 0.573178 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4960(11) 0.2024(3) 0.6493(4) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.4787(11) 0.2435(3) 0.6768(3) 0.0293(17) Uani 1 1 d . . . . .
H7 H 0.494137 0.245208 0.715760 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5344(11) 0.1602(3) 0.6821(4) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.4470(16) 0.1995(4) 0.4769(4) 0.051(3) Uani 1 1 d . . . . .
H9A H 0.380254 0.173952 0.488300 0.061 Uiso 1 1 calc R U . . .
H9B H 0.557617 0.191178 0.484737 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4197(14) 0.2091(4) 0.4163(4) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.440066 0.180981 0.395271 0.057 Uiso 1 1 calc R U . . .
H10B H 0.308567 0.217319 0.409392 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5202(17) 0.2468(5) 0.3949(4) 0.065(4) Uani 1 1 d . . . . .
H11C H 0.631055 0.240050 0.404762 0.078 Uiso 1 1 calc R U . . .
H11D H 0.492667 0.275644 0.413194 0.078 Uiso 1 1 calc R U . . .
C12 C 0.502(2) 0.2529(5) 0.3332(4) 0.074(4) Uani 1 1 d . . . . .
H12A H 0.540356 0.225659 0.314643 0.111 Uiso 1 1 calc R U . . .
H12B H 0.562220 0.279448 0.321965 0.111 Uiso 1 1 calc R U . . .
H12C H 0.391346 0.257480 0.322774 0.111 Uiso 1 1 calc R U . . .
C13 C 0.5990(12) 0.4363(4) 0.8541(4) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.6485(12) 0.4614(4) 0.9057(4) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.7029(12) 0.5052(4) 0.9026(4) 0.038(2) Uani 1 1 d . . . . .
H15A H 0.703909 0.520104 0.867868 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7575(13) 0.5285(4) 0.9507(4) 0.042(3) Uani 1 1 d . . . . .
C17 C 0.7453(13) 0.5063(4) 1.0026(5) 0.041(3) Uani 1 1 d . . . . .
H17 H 0.778458 0.521340 1.035679 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6862(12) 0.4637(4) 1.0044(4) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.6400(12) 0.4402(4) 0.9567(4) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.602861 0.409826 0.959027 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6678(13) 0.4434(4) 1.0598(4) 0.038(2) Uani 1 1 d . . . . .
C21 C 0.8786(17) 0.5953(4) 0.9872(5) 0.066(3) Uani 1 1 d . . . . .
H21A H 0.958963 0.576845 1.007283 0.079 Uiso 1 1 calc R U . . .
H21B H 0.796433 0.603528 1.013000 0.079 Uiso 1 1 calc R U . . .
C22 C 0.953(2) 0.6389(4) 0.9630(5) 0.077(4) Uani 1 1 d . . . . .
H22A H 1.034501 0.630124 0.937103 0.093 Uiso 1 1 calc R U . . .
H22B H 0.871940 0.656523 0.942085 0.093 Uiso 1 1 calc R U . . .
C23 C 1.024(2) 0.6677(4) 1.0076(6) 0.083(4) Uani 1 1 d . . . . .
H23A H 1.111116 0.651269 1.026597 0.099 Uiso 1 1 calc R U . . .
H23B H 0.944640 0.674858 1.035035 0.099 Uiso 1 1 calc R U . . .
C24 C 1.084(2) 0.7121(5) 0.9816(7) 0.105(6) Uani 1 1 d . . . . .
H24A H 1.144426 0.704731 0.949266 0.157 Uiso 1 1 calc R U . . .
H24B H 1.150770 0.728401 1.008762 0.157 Uiso 1 1 calc R U . . .
H24C H 0.995061 0.731416 0.970279 0.157 Uiso 1 1 calc R U . . .
C25 C 0.4036(11) 0.0523(4) 0.8564(4) 0.034(2) Uani 1 1 d . . . . .
C26 C 0.3605(11) 0.0293(3) 0.9105(4) 0.034(2) Uani 1 1 d . . . . .
C27 C 0.3401(11) 0.0573(4) 0.9564(4) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.352174 0.089420 0.954020 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3012(11) 0.0362(4) 1.0061(4) 0.034(2) Uani 1 1 d . . . . .
C29 C 0.2769(12) -0.0103(4) 1.0087(4) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.243982 -0.023739 1.041954 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3007(12) -0.0375(3) 0.9624(5) 0.037(2) Uani 1 1 d . . . . .
C31 C 0.3388(11) -0.0165(4) 0.9133(4) 0.038(2) Uani 1 1 d . . . . .
H31 H 0.349992 -0.034545 0.881147 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2931(13) 0.0634(4) 1.0580(4) 0.036(2) Uani 1 1 d . . . . .
C33 C 0.2568(13) -0.1068(4) 1.0118(4) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.149438 -0.100364 1.023399 0.055 Uiso 1 1 calc R U . . .
H33B H 0.331507 -0.097181 1.041702 0.055 Uiso 1 1 calc R U . . .
C34 C 0.2754(15) -0.1567(4) 1.0000(5) 0.052(3) Uani 1 1 d . . . . .
H34A H 0.247648 -0.174144 1.033212 0.063 Uiso 1 1 calc R U . . .
H34B H 0.386788 -0.162886 0.993367 0.063 Uiso 1 1 calc R U . . .
C35 C 0.1776(16) -0.1741(5) 0.9512(6) 0.061(3) Uani 1 1 d . . . . .
H35A H 0.199736 -0.206895 0.945823 0.074 Uiso 1 1 calc R U . . .
H35B H 0.207780 -0.157800 0.917481 0.074 Uiso 1 1 calc R U . . .
C36 C 0.0020(17) -0.1678(5) 0.9586(6) 0.076(4) Uani 1 1 d . . . . .
H36A H -0.056457 -0.180492 0.926666 0.113 Uiso 1 1 calc R U . . .
H36B H -0.021550 -0.135288 0.961851 0.113 Uiso 1 1 calc R U . . .
H36C H -0.028355 -0.183582 0.992200 0.113 Uiso 1 1 calc R U . . .
C37 C 0.1788(11) 0.4303(3) 0.8266(4) 0.033(2) Uani 1 1 d . . . . .
H37 H 0.229373 0.458826 0.822553 0.040 Uiso 1 1 calc R U . . .
C38 C 0.0408(12) 0.4288(4) 0.8531(4) 0.045(3) Uani 1 1 d . . . . .
H38 H -0.003660 0.455831 0.867223 0.054 Uiso 1 1 calc R U . . .
C39 C -0.0346(12) 0.3863(4) 0.8590(4) 0.043(2) Uani 1 1 d . . . . .
H39 H -0.131991 0.384319 0.876316 0.051 Uiso 1 1 calc R U . . .
C40 C 0.0361(13) 0.3481(4) 0.8393(4) 0.042(2) Uani 1 1 d . . . . .
C41 C 0.1761(13) 0.3523(3) 0.8136(4) 0.039(2) Uani 1 1 d . . . . .
H41 H 0.225171 0.325502 0.800835 0.047 Uiso 1 1 calc R U . . .
C42 C -0.0382(13) 0.3036(4) 0.8439(4) 0.040(2) Uani 1 1 d . . . . .
H42 H -0.146773 0.302122 0.850388 0.048 Uiso 1 1 calc R U . . .
C43 C 0.0275(14) 0.1916(4) 0.8487(4) 0.044(2) Uani 1 1 d . . . . .
H43 H 0.136666 0.194309 0.856371 0.053 Uiso 1 1 calc R U . . .
C44 C -0.0440(12) 0.1462(3) 0.8468(4) 0.036(2) Uani 1 1 d . . . . .
C45 C -0.1892(12) 0.1387(4) 0.8196(4) 0.035(2) Uani 1 1 d . . . . .
H45 H -0.243892 0.164263 0.804750 0.043 Uiso 1 1 calc R U . . .
C46 C -0.1781(13) 0.0626(4) 0.8352(4) 0.041(3) Uani 1 1 d . . . . .
H46 H -0.224245 0.033315 0.831533 0.049 Uiso 1 1 calc R U . . .
C47 C -0.0342(14) 0.0660(4) 0.8630(4) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.015956 0.039785 0.878369 0.051 Uiso 1 1 calc R U . . .
C48 C 0.0343(11) 0.1083(3) 0.8678(4) 0.037(2) Uani 1 1 d . . . . .
H48 H 0.134767 0.111461 0.885342 0.045 Uiso 1 1 calc R U . . .
C49 C 0.1801(13) 0.1380(4) 0.7204(4) 0.039(2) Uani 1 1 d . . . . .
H49 H 0.239898 0.164964 0.726155 0.046 Uiso 1 1 calc R U . . .
C50 C 0.0236(11) 0.1420(3) 0.7027(4) 0.036(2) Uani 1 1 d . . . . .
C51 C -0.0603(12) 0.1033(4) 0.6934(4) 0.047(3) Uani 1 1 d . . . . .
H51 H -0.166283 0.105361 0.680598 0.056 Uiso 1 1 calc R U . . .
C52 C 0.0072(13) 0.0606(3) 0.7023(4) 0.042(2) Uani 1 1 d . . . . .
H52 H -0.049912 0.033296 0.695776 0.050 Uiso 1 1 calc R U . . .
C53 C 0.1621(12) 0.0601(4) 0.7212(4) 0.036(2) Uani 1 1 d . . . . .
H53 H 0.208886 0.031302 0.728586 0.044 Uiso 1 1 calc R U . . .
C54 C -0.0470(13) 0.1880(4) 0.6964(4) 0.046(3) Uani 1 1 d . . . . .
H54 H -0.156774 0.190336 0.689781 0.055 Uiso 1 1 calc R U . . .
C55 C 0.0155(13) 0.2991(4) 0.6944(4) 0.043(2) Uani 1 1 d . . . . .
H55 H 0.124720 0.297052 0.689417 0.052 Uiso 1 1 calc R U . . .
C56 C -0.0584(12) 0.3440(3) 0.6973(4) 0.035(2) Uani 1 1 d . . . . .
C57 C 0.0212(13) 0.3830(3) 0.6838(4) 0.040(2) Uani 1 1 d . . . . .
H57 H 0.123633 0.380915 0.670353 0.048 Uiso 1 1 calc R U . . .
C58 C -0.0467(12) 0.4247(4) 0.6898(4) 0.041(2) Uani 1 1 d . . . . .
H58 H 0.007725 0.451467 0.680034 0.050 Uiso 1 1 calc R U . . .
C59 C -0.1931(12) 0.4277(4) 0.7099(4) 0.036(2) Uani 1 1 d . . . . .
H59 H -0.239864 0.456734 0.714297 0.043 Uiso 1 1 calc R U . . .
C60 C -0.2071(12) 0.3493(4) 0.7167(4) 0.037(2) Uani 1 1 d . . . . .
H60 H -0.264510 0.322789 0.725430 0.044 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 O1 2.235(6) . ?
Cd1 O6 2.454(6) . ?
Cd1 O7 2.366(7) . ?
Cd1 O11 2.271(7) . ?
Cd1 N1 2.326(8) . ?
Cd1 N8 2.337(8) 1_655 ?
Cd1 C13 2.748(10) . ?
Cd2 O00C 2.279(7) . ?
Cd2 O3 2.265(6) . ?
Cd2 O12 2.396(6) . ?
Cd2 O13 2.402(7) . ?
Cd2 N4 2.328(8) 1_655 ?
Cd2 N5 2.331(8) . ?
Cd2 C25 2.709(10) . ?
O00C H00A 0.8708 . ?
O00C H00B 0.8703 . ?
O1 C1 1.267(11) . ?
O2 C1 1.243(11) . ?
O3 C8 1.257(11) . ?
O4 C8 1.253(11) . ?
O5 C4 1.366(11) . ?
O5 C9 1.427(12) . ?
O6 C13 1.237(12) . ?
O7 C13 1.278(12) . ?
O8 C16 1.355(13) . ?
O8 C21 1.402(15) . ?
O9 C20 1.234(12) . ?
O10 H10 0.8400 . ?
O10 C20 1.315(13) . ?
O11 H11A 0.8700 . ?
O11 H11B 0.8702 . ?
O12 C25 1.235(12) . ?
O13 C25 1.264(12) . ?
O14 C32 1.225(12) . ?
O15 H15 0.8400 . ?
O15 C32 1.300(13) . ?
O16 C30 1.347(12) . ?
O16 C33 1.422(12) . ?
N1 C37 1.358(13) . ?
N1 C41 1.342(13) . ?
N2 N3 1.404(11) . ?
N2 C42 1.286(13) . ?
N3 C43 1.250(14) . ?
N4 C45 1.334(13) . ?
N4 C46 1.325(13) . ?
N5 C49 1.361(13) . ?
N5 C53 1.333(13) . ?
N6 N7 1.414(11) . ?
N6 C54 1.245(14) . ?
N7 C55 1.275(14) . ?
N8 C59 1.372(13) . ?
N8 C60 1.315(13) . ?
C1 C2 1.524(14) . ?
C2 C3 1.369(13) . ?
C2 C7 1.399(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(13) . ?
C4 C5 1.375(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(13) . ?
C6 C7 1.388(13) . ?
C6 C8 1.501(13) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.506(16) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.509(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.500(15) . ?
C14 C15 1.372(15) . ?
C14 C19 1.388(14) . ?
C15 H15A 0.9500 . ?
C15 C16 1.415(15) . ?
C16 C17 1.423(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.350(16) . ?
C18 C19 1.391(14) . ?
C18 C20 1.484(14) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.556(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.483(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.547(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(13) . ?
C26 C27 1.401(14) . ?
C26 C31 1.362(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.409(14) . ?
C28 C29 1.383(15) . ?
C28 C32 1.493(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(14) . ?
C30 C31 1.390(14) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.504(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.514(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.534(19) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.368(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.416(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(15) . ?
C40 C41 1.378(15) . ?
C40 C42 1.459(14) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.468(14) . ?
C44 C45 1.402(14) . ?
C44 C48 1.387(14) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.386(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(14) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.397(15) . ?
C50 C51 1.359(15) . ?
C50 C54 1.486(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(16) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.465(14) . ?
C56 C57 1.380(14) . ?
C56 C60 1.384(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.365(14) . ?
C58 H58 0.9500 . ?
C58 C59 1.365(14) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?

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 O6 109.4(2) . . ?
O1 Cd1 O7 162.2(2) . . ?
O1 Cd1 O11 117.0(2) . . ?
O1 Cd1 N1 89.2(3) . . ?
O1 Cd1 N8 85.5(3) . 1_655 ?
O1 Cd1 C13 136.0(3) . . ?
O6 Cd1 C13 26.8(3) . . ?
O7 Cd1 O6 54.4(2) . . ?
O7 Cd1 C13 27.7(3) . . ?
O11 Cd1 O6 132.7(2) . . ?
O11 Cd1 O7 80.4(2) . . ?
O11 Cd1 N1 91.4(3) . . ?
O11 Cd1 N8 100.0(3) . 1_655 ?
O11 Cd1 C13 106.8(3) . . ?
N1 Cd1 O6 79.9(3) . . ?
N1 Cd1 O7 94.1(3) . . ?
N1 Cd1 N8 168.6(3) . 1_655 ?
N1 Cd1 C13 85.2(3) . . ?
N8 Cd1 O6 92.3(3) 1_655 . ?
N8 Cd1 O7 88.0(3) 1_655 . ?
N8 Cd1 C13 91.6(3) 1_655 . ?
O00C Cd2 O12 134.7(2) . . ?
O00C Cd2 O13 80.9(2) . . ?
O00C Cd2 N4 92.6(3) . 1_655 ?
O00C Cd2 N5 101.3(3) . . ?
O00C Cd2 C25 108.0(3) . . ?
O3 Cd2 O00C 117.3(2) . . ?
O3 Cd2 O12 107.5(2) . . ?
O3 Cd2 O13 161.7(2) . . ?
O3 Cd2 N4 89.6(3) . 1_655 ?
O3 Cd2 N5 85.7(3) . . ?
O3 Cd2 C25 134.6(3) . . ?
O12 Cd2 O13 54.9(2) . . ?
O12 Cd2 C25 27.1(3) . . ?
O13 Cd2 C25 27.8(3) . . ?
N4 Cd2 O12 81.2(2) 1_655 . ?
N4 Cd2 O13 92.2(3) 1_655 . ?
N4 Cd2 N5 166.0(3) 1_655 . ?
N4 Cd2 C25 84.9(3) 1_655 . ?
N5 Cd2 O12 87.6(3) . . ?
N5 Cd2 O13 88.3(3) . . ?
N5 Cd2 C25 89.0(3) . . ?
Cd2 O00C H00A 109.3 . . ?
Cd2 O00C H00B 109.4 . . ?
H00A O00C H00B 104.4 . . ?
C1 O1 Cd1 108.0(6) . . ?
C8 O3 Cd2 104.1(5) . . ?
C4 O5 C9 117.0(8) . . ?
C13 O6 Cd1 90.0(6) . . ?
C13 O7 Cd1 93.0(6) . . ?
C16 O8 C21 118.9(9) . . ?
C20 O10 H10 109.5 . . ?
Cd1 O11 H11A 109.3 . . ?
Cd1 O11 H11B 109.3 . . ?
H11A O11 H11B 104.5 . . ?
C25 O12 Cd2 90.7(6) . . ?
C25 O13 Cd2 89.7(6) . . ?
C32 O15 H15 109.5 . . ?
C30 O16 C33 120.1(9) . . ?
C37 N1 Cd1 121.4(6) . . ?
C41 N1 Cd1 120.8(7) . . ?
C41 N1 C37 117.8(8) . . ?
C42 N2 N3 114.4(9) . . ?
C43 N3 N2 112.8(10) . . ?
C45 N4 Cd2 119.3(6) . 1_455 ?
C46 N4 Cd2 123.7(7) . 1_455 ?
C46 N4 C45 117.0(9) . . ?
C49 N5 Cd2 121.9(7) . . ?
C53 N5 Cd2 121.2(7) . . ?
C53 N5 C49 116.8(9) . . ?
C54 N6 N7 111.6(9) . . ?
C55 N7 N6 111.7(9) . . ?
C59 N8 Cd1 118.9(6) . 1_455 ?
C60 N8 Cd1 122.4(7) . 1_455 ?
C60 N8 C59 118.7(9) . . ?
O1 C1 C2 116.8(8) . . ?
O2 C1 O1 122.5(10) . . ?
O2 C1 C2 120.8(9) . . ?
C3 C2 C1 120.0(9) . . ?
C3 C2 C7 122.0(8) . . ?
C7 C2 C1 117.9(8) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(9) . . ?
C4 C3 H3 120.6 . . ?
O5 C4 C3 116.0(8) . . ?
O5 C4 C5 124.0(9) . . ?
C5 C4 C3 119.9(8) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(9) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C8 120.9(8) . . ?
C7 C6 C5 119.8(9) . . ?
C7 C6 C8 119.2(8) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 C2 118.6(7) . . ?
C6 C7 H7 120.7 . . ?
O3 C8 C6 116.7(8) . . ?
O4 C8 O3 123.8(9) . . ?
O4 C8 C6 119.5(8) . . ?
O5 C9 H9A 110.2 . . ?
O5 C9 H9B 110.2 . . ?
O5 C9 C10 107.7(8) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C9 113.9(10) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11C 109.0 . . ?
C10 C11 H11D 109.0 . . ?
C10 C11 C12 112.9(10) . . ?
H11C C11 H11D 107.8 . . ?
C12 C11 H11C 109.0 . . ?
C12 C11 H11D 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 Cd1 63.3(5) . . ?
O6 C13 O7 122.3(10) . . ?
O6 C13 C14 120.5(9) . . ?
O7 C13 Cd1 59.3(5) . . ?
O7 C13 C14 117.2(9) . . ?
C14 C13 Cd1 173.3(7) . . ?
C15 C14 C13 120.1(9) . . ?
C15 C14 C19 119.9(10) . . ?
C19 C14 C13 120.0(10) . . ?
C14 C15 H15A 119.7 . . ?
C14 C15 C16 120.7(10) . . ?
C16 C15 H15A 119.7 . . ?
O8 C16 C15 115.2(9) . . ?
O8 C16 C17 126.5(10) . . ?
C15 C16 C17 118.3(10) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(10) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 121.9(10) . . ?
C17 C18 C20 117.1(10) . . ?
C19 C18 C20 121.0(9) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(10) . . ?
C18 C19 H19 120.2 . . ?
O9 C20 O10 122.0(9) . . ?
O9 C20 C18 123.0(10) . . ?
O10 C20 C18 115.0(9) . . ?
O8 C21 H21A 110.4 . . ?
O8 C21 H21B 110.4 . . ?
O8 C21 C22 106.5(10) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.9(11) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
C22 C23 C24 108.5(11) . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 Cd2 62.2(5) . . ?
O12 C25 O13 124.4(9) . . ?
O12 C25 C26 118.9(9) . . ?
O13 C25 Cd2 62.5(5) . . ?
O13 C25 C26 116.7(9) . . ?
C26 C25 Cd2 174.6(7) . . ?
C27 C26 C25 117.5(9) . . ?
C31 C26 C25 121.2(9) . . ?
C31 C26 C27 121.3(9) . . ?
C26 C27 H27 121.2 . . ?
C26 C27 C28 117.5(9) . . ?
C28 C27 H27 121.2 . . ?
C27 C28 C32 120.4(9) . . ?
C29 C28 C27 121.0(10) . . ?
C29 C28 C32 118.5(9) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(9) . . ?
C30 C29 H29 120.0 . . ?
O16 C30 C29 123.8(9) . . ?
O16 C30 C31 117.4(10) . . ?
C31 C30 C29 118.8(10) . . ?
C26 C31 C30 121.2(10) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
O14 C32 O15 124.6(9) . . ?
O14 C32 C28 121.5(10) . . ?
O15 C32 C28 113.8(9) . . ?
O16 C33 H33A 110.3 . . ?
O16 C33 H33B 110.3 . . ?
O16 C33 C34 107.0(9) . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C33 C34 C35 114.7(11) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C34 C35 C36 112.5(11) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37 118.8 . . ?
N1 C37 C38 122.5(10) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.8(10) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.5(10) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 C41 119.2(10) . . ?
C39 C40 C42 120.5(10) . . ?
C41 C40 C42 120.3(10) . . ?
N1 C41 C40 123.1(10) . . ?
N1 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N2 C42 C40 121.7(10) . . ?
N2 C42 H42 119.1 . . ?
C40 C42 H42 119.1 . . ?
N3 C43 H43 119.2 . . ?
N3 C43 C44 121.5(11) . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 121.3(9) . . ?
C48 C44 C43 121.6(10) . . ?
C48 C44 C45 116.9(9) . . ?
N4 C45 C44 124.1(9) . . ?
N4 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
N4 C46 H46 118.0 . . ?
N4 C46 C47 124.0(10) . . ?
C47 C46 H46 118.0 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.2(10) . . ?
C48 C47 H47 120.9 . . ?
C44 C48 H48 120.1 . . ?
C47 C48 C44 119.7(9) . . ?
C47 C48 H48 120.1 . . ?
N5 C49 H49 118.8 . . ?
N5 C49 C50 122.5(10) . . ?
C50 C49 H49 118.8 . . ?
C49 C50 C54 119.3(10) . . ?
C51 C50 C49 118.4(10) . . ?
C51 C50 C54 122.2(10) . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.9(10) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 121.7 . . ?
C53 C52 C51 116.5(10) . . ?
C53 C52 H52 121.7 . . ?
N5 C53 C52 124.8(10) . . ?
N5 C53 H53 117.6 . . ?
C52 C53 H53 117.6 . . ?
N6 C54 C50 122.7(10) . . ?
N6 C54 H54 118.7 . . ?
C50 C54 H54 118.7 . . ?
N7 C55 H55 119.4 . . ?
N7 C55 C56 121.1(10) . . ?
C56 C55 H55 119.4 . . ?
C57 C56 C55 121.3(10) . . ?
C57 C56 C60 117.1(10) . . ?
C60 C56 C55 121.5(9) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.3(10) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.9(10) . . ?
C59 C58 H58 120.1 . . ?
N8 C59 H59 119.7 . . ?
C58 C59 N8 120.5(10) . . ?
C58 C59 H59 119.7 . . ?
N8 C60 C56 123.5(10) . . ?
N8 C60 H60 118.2 . . ?
C56 C60 H60 118.2 . . ?

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
_geom_hbond_publ_flag
O00C H00A O7 0.87 1.84 2.690(10) 164.4 2_646 yes
O00C H00B O9 0.87 2.01 2.777(9) 147.1 4_565 yes
O10 H10 O4 0.84 1.71 2.530(9) 164.9 4_566 yes
O11 H11A O13 0.87 1.87 2.720(10) 165.7 2_656 yes
O11 H11B O14 0.87 1.98 2.739(10) 145.5 4_565 yes
O15 H15 O2 0.84 1.73 2.565(10) 170.4 4_566 yes

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 -18.0(12) . . . . ?
Cd1 O1 C1 C2 163.3(6) . . . . ?
Cd1 O6 C13 O7 -5.6(10) . . . . ?
Cd1 O6 C13 C14 173.7(9) . . . . ?
Cd1 O7 C13 O6 5.8(11) . . . . ?
Cd1 O7 C13 C14 -173.5(8) . . . . ?
Cd1 N1 C37 C38 178.5(7) . . . . ?
Cd1 N1 C41 C40 -177.7(7) . . . . ?
Cd1 N8 C59 C58 179.2(7) 1_455 . . . ?
Cd1 N8 C60 C56 -178.2(7) 1_455 . . . ?
Cd2 O3 C8 O4 -18.8(11) . . . . ?
Cd2 O3 C8 C6 159.9(7) . . . . ?
Cd2 O12 C25 O13 -5.6(10) . . . . ?
Cd2 O12 C25 C26 174.0(8) . . . . ?
Cd2 O13 C25 O12 5.5(10) . . . . ?
Cd2 O13 C25 C26 -174.1(7) . . . . ?
Cd2 N4 C45 C44 -177.2(7) 1_455 . . . ?
Cd2 N4 C46 C47 177.3(8) 1_455 . . . ?
Cd2 N5 C49 C50 -177.0(7) . . . . ?
Cd2 N5 C53 C52 178.8(7) . . . . ?
O1 C1 C2 C3 177.0(10) . . . . ?
O1 C1 C2 C7 -3.2(13) . . . . ?
O2 C1 C2 C3 -1.7(15) . . . . ?
O2 C1 C2 C7 178.0(9) . . . . ?
O5 C4 C5 C6 -179.9(10) . . . . ?
O5 C9 C10 C11 61.5(14) . . . . ?
O6 C13 C14 C15 164.2(10) . . . . ?
O6 C13 C14 C19 -15.5(15) . . . . ?
O7 C13 C14 C15 -16.4(15) . . . . ?
O7 C13 C14 C19 163.9(10) . . . . ?
O8 C16 C17 C18 -179.9(11) . . . . ?
O8 C21 C22 C23 179.3(14) . . . . ?
O12 C25 C26 C27 -4.1(14) . . . . ?
O12 C25 C26 C31 174.2(9) . . . . ?
O13 C25 C26 C27 175.5(9) . . . . ?
O13 C25 C26 C31 -6.2(14) . . . . ?
O16 C30 C31 C26 -177.7(9) . . . . ?
O16 C33 C34 C35 -54.3(13) . . . . ?
N1 C37 C38 C39 0.0(15) . . . . ?
N2 N3 C43 C44 -174.7(8) . . . . ?
N3 N2 C42 C40 -175.4(9) . . . . ?
N3 C43 C44 C45 20.1(15) . . . . ?
N3 C43 C44 C48 -165.2(10) . . . . ?
N4 C46 C47 C48 -0.9(16) . . . . ?
N5 C49 C50 C51 -1.4(15) . . . . ?
N5 C49 C50 C54 176.5(9) . . . . ?
N6 N7 C55 C56 -175.0(9) . . . . ?
N7 N6 C54 C50 -173.1(9) . . . . ?
N7 C55 C56 C57 -169.2(10) . . . . ?
N7 C55 C56 C60 14.8(15) . . . . ?
C1 C2 C3 C4 179.3(9) . . . . ?
C1 C2 C7 C6 -179.4(8) . . . . ?
C2 C3 C4 O5 -179.3(10) . . . . ?
C2 C3 C4 C5 -0.5(16) . . . . ?
C3 C2 C7 C6 0.3(15) . . . . ?
C3 C4 C5 C6 1.5(16) . . . . ?
C4 O5 C9 C10 -177.2(9) . . . . ?
C4 C5 C6 C7 -1.6(16) . . . . ?
C4 C5 C6 C8 177.1(10) . . . . ?
C5 C6 C7 C2 0.6(15) . . . . ?
C5 C6 C8 O3 -172.1(9) . . . . ?
C5 C6 C8 O4 6.6(15) . . . . ?
C7 C2 C3 C4 -0.4(16) . . . . ?
C7 C6 C8 O3 6.5(13) . . . . ?
C7 C6 C8 O4 -174.7(9) . . . . ?
C8 C6 C7 C2 -178.0(9) . . . . ?
C9 O5 C4 C3 171.7(10) . . . . ?
C9 O5 C4 C5 -6.9(16) . . . . ?
C9 C10 C11 C12 174.6(12) . . . . ?
C13 C14 C15 C16 -176.8(10) . . . . ?
C13 C14 C19 C18 180.0(9) . . . . ?
C14 C15 C16 O8 177.5(10) . . . . ?
C14 C15 C16 C17 -3.9(16) . . . . ?
C15 C14 C19 C18 0.3(16) . . . . ?
C15 C16 C17 C18 1.6(17) . . . . ?
C16 O8 C21 C22 172.2(12) . . . . ?
C16 C17 C18 C19 1.6(17) . . . . ?
C16 C17 C18 C20 -176.6(10) . . . . ?
C17 C18 C19 C14 -2.6(16) . . . . ?
C17 C18 C20 O9 -4.0(17) . . . . ?
C17 C18 C20 O10 175.6(10) . . . . ?
C19 C14 C15 C16 3.0(16) . . . . ?
C19 C18 C20 O9 177.9(10) . . . . ?
C19 C18 C20 O10 -2.5(15) . . . . ?
C20 C18 C19 C14 175.5(10) . . . . ?
C21 O8 C16 C15 -176.5(11) . . . . ?
C21 O8 C16 C17 5.1(18) . . . . ?
C21 C22 C23 C24 -175.6(15) . . . . ?
C25 C26 C27 C28 -179.7(8) . . . . ?
C25 C26 C31 C30 179.6(9) . . . . ?
C26 C27 C28 C29 -2.9(14) . . . . ?
C26 C27 C28 C32 174.0(9) . . . . ?
C27 C26 C31 C30 -2.1(15) . . . . ?
C27 C28 C29 C30 4.1(15) . . . . ?
C27 C28 C32 O14 173.5(10) . . . . ?
C27 C28 C32 O15 -8.9(14) . . . . ?
C28 C29 C30 O16 176.8(9) . . . . ?
C28 C29 C30 C31 -4.1(15) . . . . ?
C29 C28 C32 O14 -9.4(15) . . . . ?
C29 C28 C32 O15 168.2(9) . . . . ?
C29 C30 C31 C26 3.2(15) . . . . ?
C30 O16 C33 C34 -170.4(10) . . . . ?
C31 C26 C27 C28 1.9(14) . . . . ?
C32 C28 C29 C30 -172.9(9) . . . . ?
C33 O16 C30 C29 -4.5(15) . . . . ?
C33 O16 C30 C31 176.4(9) . . . . ?
C33 C34 C35 C36 -60.5(15) . . . . ?
C37 N1 C41 C40 3.2(15) . . . . ?
C37 C38 C39 C40 1.8(15) . . . . ?
C38 C39 C40 C41 -1.1(15) . . . . ?
C38 C39 C40 C42 -179.2(9) . . . . ?
C39 C40 C41 N1 -1.4(16) . . . . ?
C39 C40 C42 N2 -161.8(10) . . . . ?
C41 N1 C37 C38 -2.4(15) . . . . ?
C41 C40 C42 N2 20.2(15) . . . . ?
C42 N2 N3 C43 -164.5(9) . . . . ?
C42 C40 C41 N1 176.6(9) . . . . ?
C43 C44 C45 N4 175.5(9) . . . . ?
C43 C44 C48 C47 -177.2(9) . . . . ?
C45 N4 C46 C47 -0.8(15) . . . . ?
C45 C44 C48 C47 -2.2(13) . . . . ?
C46 N4 C45 C44 1.0(14) . . . . ?
C46 C47 C48 C44 2.4(14) . . . . ?
C48 C44 C45 N4 0.5(15) . . . . ?
C49 N5 C53 C52 1.6(14) . . . . ?
C49 C50 C51 C52 1.2(15) . . . . ?
C49 C50 C54 N6 9.4(15) . . . . ?
C50 C51 C52 C53 0.4(15) . . . . ?
C51 C50 C54 N6 -172.8(11) . . . . ?
C51 C52 C53 N5 -1.8(15) . . . . ?
C53 N5 C49 C50 0.1(14) . . . . ?
C54 N6 N7 C55 -171.4(9) . . . . ?
C54 C50 C51 C52 -176.7(10) . . . . ?
C55 C56 C57 C58 -176.2(9) . . . . ?
C55 C56 C60 N8 174.8(10) . . . . ?
C56 C57 C58 C59 0.9(15) . . . . ?
C57 C56 C60 N8 -1.3(15) . . . . ?
C57 C58 C59 N8 -0.5(15) . . . . ?
C59 N8 C60 C56 1.7(15) . . . . ?
C60 N8 C59 C58 -0.8(14) . . . . ?
C60 C56 C57 C58 -0.1(14) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5585(14)
2 0.4415(14)

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2220250'
loop_
_audit_author_name
_audit_author_address
'zhang zhen'
;Yunnan University
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
_audit_creation_date             2023-03-15
_diffrn_source_power             0.07
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2023,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C18 H19 Cd N2 O6'
_chemical_formula_moiety         'C18 H19 Cd N2 O6'
_exptl_crystal_colour_primary    colourless
_chemical_formula_weight         471.75
_chemical_melting_point          ?
_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 C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C9, C10, C11, C12
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
4.a Rotating group:
 O6(H6a,H6b)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18)
4.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
_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                   8.303(3)
_cell_length_b                   9.927(4)
_cell_length_c                   13.499(5)
_cell_angle_alpha                82.024(15)
_cell_angle_beta                 73.743(16)
_cell_angle_gamma                66.648(14)
_cell_volume                     980.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8273
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.32
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1333 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.8879.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.914
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            30042
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         28.400
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4887
_reflns_number_gt                4215
_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.
 
 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.
;
_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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)+(0.0276P)²+1.4022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4887
_refine_ls_number_parameters     246
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_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_
_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 0.73272(3) 0.07691(2) 0.54799(2) 0.01697(7) Uani 1 1 d . . . . .
O1 O 0.4693(3) 0.3301(2) 0.56879(17) 0.0245(5) Uani 1 1 d . . . . .
O2 O 0.5814(3) 0.2013(2) 0.42717(17) 0.0220(4) Uani 1 1 d . . . . .
O3 O 0.0152(3) 0.8490(2) 0.53464(16) 0.0188(4) Uani 1 1 d . . . . .
O4 O -0.1955(3) 0.8684(2) 0.45791(16) 0.0208(4) Uani 1 1 d . . . . .
O5 O 0.1088(3) 0.4456(2) 0.21837(17) 0.0263(5) Uani 1 1 d . . . . .
O6 O 0.4817(3) 0.0198(2) 0.64344(16) 0.0232(4) Uani 1 1 d . . . . .
H6A H 0.4899 -0.0628 0.6228 0.035 Uiso 1 1 d R U . . .
H6B H 0.3829 0.0848 0.6289 0.035 Uiso 1 1 d R U . . .
N1 N 0.7782(3) 0.1083(3) 0.70185(19) 0.0210(5) Uani 1 1 d . . . . .
N2 N 0.5702(4) 0.4324(3) 0.9821(2) 0.0312(6) Uani 1 1 d . . . . .
C1 C 0.4654(4) 0.3117(3) 0.4797(2) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.3193(4) 0.4197(3) 0.4318(2) 0.0176(6) Uani 1 1 d . . . . .
C3 C 0.2095(4) 0.5542(3) 0.4759(2) 0.0165(5) Uani 1 1 d . . . . .
H3 H 0.2303 0.5814 0.5346 0.020 Uiso 1 1 calc R U . . .
C4 C 0.0690(4) 0.6488(3) 0.4335(2) 0.0159(5) Uani 1 1 d . . . . .
C5 C 0.0353(4) 0.6086(3) 0.3489(2) 0.0174(6) Uani 1 1 d . . . . .
H5 H -0.0644 0.6721 0.3223 0.021 Uiso 1 1 calc R U . . .
C6 C 0.1482(4) 0.4751(3) 0.3035(2) 0.0189(6) Uani 1 1 d . . . . .
C7 C 0.2911(4) 0.3812(3) 0.3438(2) 0.0189(6) Uani 1 1 d . . . . .
H7 H 0.3699 0.2909 0.3118 0.023 Uiso 1 1 calc R U . . .
C8 C -0.0449(4) 0.7968(3) 0.4780(2) 0.0167(5) Uani 1 1 d . . . . .
C9 C 0.2306(5) 0.3116(4) 0.1667(3) 0.0336(7) Uani 1 1 d . U . . .
H9A H 0.2244 0.2260 0.2127 0.040 Uiso 1 1 calc R U . . .
H9B H 0.3564 0.3075 0.1491 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1771(5) 0.3071(5) 0.0698(3) 0.0409(7) Uani 1 1 d . U . . .
H10A H 0.1777 0.3952 0.0255 0.049 Uiso 1 1 calc R U . . .
H10B H 0.0530 0.3071 0.0878 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3094(6) 0.1690(5) 0.0111(3) 0.0464(8) Uani 1 1 d . U . . .
H11A H 0.4336 0.1682 -0.0042 0.056 Uiso 1 1 calc R U . . .
H11B H 0.3063 0.0816 0.0557 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2676(7) 0.1584(6) -0.0889(4) 0.0681(11) Uani 1 1 d . U . . .
H12A H 0.3733 0.0859 -0.1324 0.102 Uiso 1 1 calc R U . . .
H12B H 0.2382 0.2543 -0.1253 0.102 Uiso 1 1 calc R U . . .
H12C H 0.1642 0.1280 -0.0740 0.102 Uiso 1 1 calc R U . . .
C13 C 0.6634(4) 0.2275(3) 0.7565(2) 0.0239(6) Uani 1 1 d . . . . .
H13 H 0.5610 0.2918 0.7325 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6878(4) 0.2612(4) 0.8468(2) 0.0253(7) Uani 1 1 d . . . . .
C15 C 0.8360(5) 0.1670(4) 0.8819(3) 0.0330(8) Uani 1 1 d . . . . .
H15 H 0.8559 0.1865 0.9435 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9544(5) 0.0448(4) 0.8269(3) 0.0331(8) Uani 1 1 d . . . . .
H16 H 1.0575 -0.0211 0.8497 0.040 Uiso 1 1 calc R U . . .
C17 C 0.9208(4) 0.0190(4) 0.7370(2) 0.0249(6) Uani 1 1 d . . . . .
H17 H 1.0030 -0.0658 0.6992 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5559(5) 0.3968(4) 0.8983(3) 0.0291(7) Uani 1 1 d . . . . .
H18 H 0.4588 0.4588 0.8690 0.035 Uiso 1 1 calc R U . . .


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 2.583(2) . ?
Cd1 O2 2.263(2) . ?
Cd1 O3 2.515(2) 1_645 ?
Cd1 O3 2.419(2) 2_666 ?
Cd1 O4 2.331(2) 1_645 ?
Cd1 O6 2.357(2) . ?
Cd1 N1 2.294(3) . ?
O1 C1 1.252(4) . ?
O2 C1 1.276(3) . ?
O3 Cd1 2.515(2) 1_465 ?
O3 Cd1 2.419(2) 2_666 ?
O3 C8 1.277(3) . ?
O4 Cd1 2.331(2) 1_465 ?
O4 C8 1.254(3) . ?
O5 C6 1.376(3) . ?
O5 C9 1.440(4) . ?
O6 H6A 0.8738 . ?
O6 H6B 0.8738 . ?
N1 C13 1.345(4) . ?
N1 C17 1.334(4) . ?
N2 N2 1.421(6) 2_667 ?
N2 C18 1.280(4) . ?
C1 C2 1.502(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.401(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 C5 1.392(4) . ?
C4 C8 1.497(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(4) . ?
C6 C7 1.384(4) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.527(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.395(4) . ?
C14 C15 1.380(5) . ?
C14 C18 1.469(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

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
O2 Cd1 O1 53.83(7) . . ?
O2 Cd1 O3 91.72(8) . 2_666 ?
O2 Cd1 O3 130.53(7) . 1_645 ?
O2 Cd1 O4 85.47(7) . 1_645 ?
O2 Cd1 O6 90.79(8) . . ?
O2 Cd1 N1 141.51(8) . . ?
O3 Cd1 O1 171.55(6) 1_645 . ?
O3 Cd1 O1 100.20(7) 2_666 . ?
O3 Cd1 O3 73.32(8) 2_666 1_645 ?
O4 Cd1 O1 133.87(7) 1_645 . ?
O4 Cd1 O3 53.98(7) 1_645 1_645 ?
O4 Cd1 O3 101.91(7) 1_645 2_666 ?
O4 Cd1 O6 83.84(8) 1_645 . ?
O6 Cd1 O1 76.86(8) . . ?
O6 Cd1 O3 173.89(7) . 2_666 ?
O6 Cd1 O3 109.06(8) . 1_645 ?
N1 Cd1 O1 88.63(8) . . ?
N1 Cd1 O3 86.56(8) . 2_666 ?
N1 Cd1 O3 85.61(8) . 1_645 ?
N1 Cd1 O4 132.49(8) . 1_645 ?
N1 Cd1 O6 88.01(8) . . ?
C1 O1 Cd1 84.79(16) . . ?
C1 O2 Cd1 99.03(18) . . ?
Cd1 O3 Cd1 106.68(8) 2_666 1_465 ?
C8 O3 Cd1 117.73(18) . 2_666 ?
C8 O3 Cd1 87.86(16) . 1_465 ?
C8 O4 Cd1 96.97(17) . 1_465 ?
C6 O5 C9 116.8(2) . . ?
Cd1 O6 H6A 109.6 . . ?
Cd1 O6 H6B 109.6 . . ?
H6A O6 H6B 104.3 . . ?
C13 N1 Cd1 119.1(2) . . ?
C17 N1 Cd1 123.1(2) . . ?
C17 N1 C13 117.6(3) . . ?
C18 N2 N2 111.4(4) . 2_667 ?
O1 C1 O2 122.1(3) . . ?
O1 C1 C2 120.2(3) . . ?
O2 C1 C2 117.6(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C7 120.2(3) . . ?
C7 C2 C1 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 C8 119.6(3) . . ?
C5 C4 C8 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
O5 C6 C5 116.0(3) . . ?
O5 C6 C7 123.9(3) . . ?
C7 C6 C5 120.1(3) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
O3 C8 C4 119.0(2) . . ?
O4 C8 O3 121.2(2) . . ?
O4 C8 C4 119.9(2) . . ?
O5 C9 H9A 109.9 . . ?
O5 C9 H9B 109.9 . . ?
O5 C9 C10 108.9(3) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C9 C10 C11 109.9(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 113.1(4) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 118.5 . . ?
N1 C13 C14 123.1(3) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C18 118.1(3) . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 C18 123.6(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
N1 C17 C16 122.8(3) . . ?
N1 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N2 C18 C14 120.8(3) . . ?
N2 C18 H18 119.6 . . ?
C14 C18 H18 119.6 . . ?

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 -4.5(3) . . . . ?
Cd1 O1 C1 C2 174.4(2) . . . . ?
Cd1 O2 C1 O1 5.2(3) . . . . ?
Cd1 O2 C1 C2 -173.8(2) . . . . ?
Cd1 O3 C8 O4 -108.8(3) 2_666 . . . ?
Cd1 O3 C8 O4 -1.1(3) 1_465 . . . ?
Cd1 O3 C8 C4 177.8(2) 1_465 . . . ?
Cd1 O3 C8 C4 70.0(3) 2_666 . . . ?
Cd1 O4 C8 O3 1.2(3) 1_465 . . . ?
Cd1 O4 C8 C4 -177.7(2) 1_465 . . . ?
Cd1 N1 C13 C14 -175.2(2) . . . . ?
Cd1 N1 C17 C16 175.2(2) . . . . ?
O1 C1 C2 C3 12.7(4) . . . . ?
O1 C1 C2 C7 -165.3(3) . . . . ?
O2 C1 C2 C3 -168.3(3) . . . . ?
O2 C1 C2 C7 13.7(4) . . . . ?
O5 C6 C7 C2 -179.1(3) . . . . ?
O5 C9 C10 C11 177.5(3) . . . . ?
N1 C13 C14 C15 -0.5(5) . . . . ?
N1 C13 C14 C18 178.4(3) . . . . ?
N2 N2 C18 C14 179.5(3) 2_667 . . . ?
C1 C2 C3 C4 -176.4(3) . . . . ?
C1 C2 C7 C6 175.1(3) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C8 -177.3(2) . . . . ?
C3 C2 C7 C6 -2.9(4) . . . . ?
C3 C4 C5 C6 -2.8(4) . . . . ?
C3 C4 C8 O3 18.1(4) . . . . ?
C3 C4 C8 O4 -163.1(3) . . . . ?
C4 C5 C6 O5 -178.1(3) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C5 C4 C8 O3 -160.6(3) . . . . ?
C5 C4 C8 O4 18.2(4) . . . . ?
C5 C6 C7 C2 1.4(4) . . . . ?
C6 O5 C9 C10 -173.8(3) . . . . ?
C7 C2 C3 C4 1.5(4) . . . . ?
C8 C4 C5 C6 175.9(3) . . . . ?
C9 O5 C6 C5 176.5(3) . . . . ?
C9 O5 C6 C7 -3.1(4) . . . . ?
C9 C10 C11 C12 -178.5(4) . . . . ?
C13 N1 C17 C16 -0.1(5) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C13 C14 C18 N2 179.2(3) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C14 C18 N2 -2.1(5) . . . . ?
C15 C16 C17 N1 0.1(5) . . . . ?
C17 N1 C13 C14 0.3(4) . . . . ?
C18 C14 C15 C16 -178.3(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.267 0.647 0.769 39 16 ' '
2 0.732 0.353 0.231 38 16 ' '

####################################################################### 
# 
# 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_1_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2255490'
loop_
_audit_author_name
_audit_author_address
'zhang zhen'
;Yunnan University
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 Cd N4 O5'
_chemical_formula_sum            'C24 H22 Cd N4 O5'
_chemical_formula_weight         558.85
_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                   10.318(3)
_cell_length_b                   11.477(4)
_cell_length_c                   12.936(5)
_cell_angle_alpha                111.288(14)
_cell_angle_beta                 92.092(15)
_cell_angle_gamma                108.460(11)
_cell_volume                     1333.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4932
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1750 before and 0.1002 after correction.
The Ratio of minimum to maximum transmission is 0.4193.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       slice
_exptl_crystal_F_000             564
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24728
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.150
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      298.15
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_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                3460
_reflns_number_total             4775
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+11.5826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1666
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C17(H17), C19(H19)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_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 1.39754(6) 0.62162(6) 0.58870(6) 0.0516(2) Uani 1 1 d . . . . .
N1 N 1.3425(7) 0.4747(7) 0.6791(7) 0.0624(19) Uani 1 1 d . . . . .
N2 N 0.9584(10) 0.1606(8) 0.5789(9) 0.086(3) Uani 1 1 d . . . . .
N3 N 0.8344(9) 0.0476(8) 0.5533(9) 0.082(3) Uani 1 1 d . . . . .
N4 N 0.4556(8) -0.2603(7) 0.4719(7) 0.064(2) Uani 1 1 d . . . . .
O1 O 1.3376(6) 0.4369(6) 0.4254(6) 0.076(2) Uani 1 1 d . . . . .
O2 O 1.3872(5) 0.2675(6) 0.3093(6) 0.0657(17) Uani 1 1 d . . . . .
O3 O 0.8316(5) 0.3854(5) 0.4168(5) 0.0610(16) Uani 1 1 d . . . . .
O4 O 0.6750(5) 0.2049(6) 0.2891(6) 0.0713(19) Uani 1 1 d . . . . .
O5 O 0.9299(6) -0.0888(5) 0.0955(5) 0.0605(15) Uani 1 1 d . . . . .
C1 C 1.2200(9) 0.3737(8) 0.6447(8) 0.059(2) Uani 1 1 d . . . . .
H1 H 1.1582 0.3658 0.5862 0.071 Uiso 1 1 calc R U . . .
C2 C 1.1813(10) 0.2798(9) 0.6929(9) 0.066(3) Uani 1 1 d . . . . .
C3 C 1.2720(13) 0.2943(11) 0.7806(10) 0.086(3) Uani 1 1 d . . . . .
H3 H 1.2484 0.2337 0.8149 0.103 Uiso 1 1 calc R U . . .
C4 C 1.3985(13) 0.3987(13) 0.8185(10) 0.093(4) Uani 1 1 d . . . . .
H4 H 1.4616 0.4086 0.8771 0.112 Uiso 1 1 calc R U . . .
C5 C 1.4277(11) 0.4869(10) 0.7667(9) 0.074(3) Uani 1 1 d . . . . .
H5 H 1.5110 0.5592 0.7935 0.089 Uiso 1 1 calc R U . . .
C6 C 1.0483(11) 0.1701(10) 0.6521(11) 0.078(3) Uani 1 1 d . . . . .
H6 H 1.0294 0.1048 0.6815 0.094 Uiso 1 1 calc R U . . .
C7 C 0.7510(11) 0.0304(10) 0.4736(10) 0.074(3) Uani 1 1 d . . . . .
H7 H 0.7737 0.0872 0.4357 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6163(10) -0.0792(9) 0.4382(9) 0.065(2) Uani 1 1 d . . . . .
C9 C 0.5227(13) -0.1026(11) 0.3493(10) 0.085(3) Uani 1 1 d . . . . .
H9 H 0.5448 -0.0493 0.3082 0.103 Uiso 1 1 calc R U . . .
C10 C 0.3951(13) -0.2048(11) 0.3196(9) 0.083(3) Uani 1 1 d . . . . .
H10 H 0.3304 -0.2213 0.2593 0.100 Uiso 1 1 calc R U . . .
C11 C 0.3676(10) -0.2815(11) 0.3831(10) 0.077(3) Uani 1 1 d . . . . .
H11 H 0.2830 -0.3518 0.3628 0.093 Uiso 1 1 calc R U . . .
C12 C 0.5779(10) -0.1602(9) 0.4973(9) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.6409 -0.1443 0.5586 0.078 Uiso 1 1 calc R U . . .
C13 C 1.3022(7) 0.3227(7) 0.3486(7) 0.0457(18) Uani 1 1 d . . . . .
C14 C 1.1520(7) 0.2433(7) 0.3043(6) 0.0417(17) Uani 1 1 d . . . . .
C15 C 1.0506(7) 0.2970(7) 0.3425(7) 0.0432(17) Uani 1 1 d . . . . .
H15 H 1.0749 0.3832 0.3974 0.052 Uiso 1 1 calc R U . . .
C16 C 0.9115(7) 0.2184(7) 0.2963(6) 0.0412(17) Uani 1 1 d . . . . .
C17 C 0.8751(7) 0.0914(7) 0.2138(7) 0.0449(18) Uani 1 1 d . . . . .
H17 H 0.7821 0.0412 0.1835 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9751(8) 0.0379(7) 0.1757(7) 0.050(2) Uani 1 1 d . . . . .
C19 C 1.1138(7) 0.1139(7) 0.2208(7) 0.0450(18) Uani 1 1 d . . . . .
H19 H 1.1819 0.0786 0.1954 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7991(7) 0.2737(7) 0.3365(7) 0.0477(19) Uani 1 1 d . . . . .
C21 C 1.0309(9) -0.1501(8) 0.0557(8) 0.059(2) Uani 1 1 d . . . . .
H21A H 1.0827 -0.1533 0.1181 0.071 Uiso 1 1 calc R U . . .
H21B H 1.0957 -0.0977 0.0228 0.071 Uiso 1 1 calc R U . . .
C22 C 0.9572(11) -0.2886(8) -0.0306(8) 0.072(3) Uani 1 1 d . . . . .
H22A H 0.8911 -0.3394 0.0025 0.086 Uiso 1 1 calc R U . . .
H22B H 0.9061 -0.2843 -0.0928 0.086 Uiso 1 1 calc R U . . .
C23 C 1.0581(13) -0.3600(10) -0.0752(9) 0.091(4) Uani 1 1 d . . . . .
H23A H 1.1052 -0.3693 -0.0140 0.109 Uiso 1 1 calc R U . . .
H23B H 1.1275 -0.3068 -0.1045 0.109 Uiso 1 1 calc R U . . .
C24 C 0.983(2) -0.4967(12) -0.1672(12) 0.152(7) Uani 1 1 d . . . . .
H24A H 0.9018 -0.5422 -0.1441 0.228 Uiso 1 1 calc R U . . .
H24B H 1.0435 -0.5476 -0.1811 0.228 Uiso 1 1 calc R U . . .
H24C H 0.9568 -0.4872 -0.2348 0.228 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 N1 2.325(7) . ?
Cd1 N4 2.349(8) 1_665 ?
Cd1 O1 2.272(6) . ?
Cd1 O2 2.252(5) 2_866 ?
Cd1 O3 2.337(5) 2_766 ?
Cd1 O4 2.402(6) 2_766 ?
Cd1 C20 2.709(7) 2_766 ?
N1 C1 1.340(10) . ?
N1 C5 1.346(12) . ?
N2 N3 1.426(11) . ?
N2 C6 1.251(13) . ?
N3 C7 1.234(13) . ?
N4 Cd1 2.349(8) 1_445 ?
N4 C11 1.336(12) . ?
N4 C12 1.341(11) . ?
O1 C13 1.250(9) . ?
O2 Cd1 2.252(5) 2_866 ?
O2 C13 1.257(9) . ?
O3 Cd1 2.337(5) 2_766 ?
O3 C20 1.253(9) . ?
O4 Cd1 2.402(6) 2_766 ?
O4 C20 1.261(9) . ?
O5 C18 1.360(9) . ?
O5 C21 1.445(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(12) . ?
C2 C3 1.370(15) . ?
C2 C6 1.455(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.467(13) . ?
C8 C9 1.364(14) . ?
C8 C12 1.382(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.491(9) . ?
C14 C15 1.394(10) . ?
C14 C19 1.400(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(9) . ?
C16 C17 1.378(10) . ?
C16 C20 1.513(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(10) . ?
C18 C19 1.389(10) . ?
C19 H19 0.9300 . ?
C20 Cd1 2.709(7) 2_766 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.495(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.525(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.511(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
N1 Cd1 N4 170.4(3) . 1_665 ?
N1 Cd1 O3 87.8(2) . 2_766 ?
N1 Cd1 O4 99.7(3) . 2_766 ?
N1 Cd1 C20 93.8(2) . 2_766 ?
N4 Cd1 O4 89.6(3) 1_665 2_766 ?
N4 Cd1 C20 93.2(2) 1_665 2_766 ?
O1 Cd1 N1 86.4(3) . . ?
O1 Cd1 N4 84.6(3) . 1_665 ?
O1 Cd1 O3 91.3(2) . 2_766 ?
O1 Cd1 O4 145.3(2) . 2_766 ?
O1 Cd1 C20 118.4(2) . 2_766 ?
O2 Cd1 N1 92.7(3) 2_866 . ?
O2 Cd1 N4 89.9(3) 2_866 1_665 ?
O2 Cd1 O1 124.9(2) 2_866 . ?
O2 Cd1 O3 143.8(2) 2_866 2_766 ?
O2 Cd1 O4 89.1(2) 2_866 2_766 ?
O2 Cd1 C20 116.6(2) 2_866 2_766 ?
O3 Cd1 N4 95.5(2) 2_766 1_665 ?
O3 Cd1 O4 55.26(18) 2_766 2_766 ?
O3 Cd1 C20 27.5(2) 2_766 2_766 ?
O4 Cd1 C20 27.7(2) 2_766 2_766 ?
C1 N1 Cd1 119.5(6) . . ?
C1 N1 C5 117.5(8) . . ?
C5 N1 Cd1 123.0(6) . . ?
C6 N2 N3 113.2(9) . . ?
C7 N3 N2 113.4(9) . . ?
C11 N4 Cd1 122.9(6) . 1_445 ?
C12 N4 Cd1 120.2(7) . 1_445 ?
C12 N4 C11 116.7(8) . . ?
C13 O1 Cd1 168.2(6) . . ?
C13 O2 Cd1 112.9(5) . 2_866 ?
C20 O3 Cd1 93.0(4) . 2_766 ?
C20 O4 Cd1 89.8(5) . 2_766 ?
C18 O5 C21 118.6(6) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(9) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C6 121.1(10) . . ?
C3 C2 C1 118.0(9) . . ?
C3 C2 C6 120.8(10) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(10) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.7(11) . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 123.6(10) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C2 122.3(10) . . ?
N2 C6 H6 118.8 . . ?
C2 C6 H6 118.8 . . ?
N3 C7 H7 119.8 . . ?
N3 C7 C8 120.5(9) . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 122.0(10) . . ?
C9 C8 C12 117.5(9) . . ?
C12 C8 C7 120.5(10) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(10) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 121.3 . . ?
C11 C10 C9 117.4(11) . . ?
C11 C10 H10 121.3 . . ?
N4 C11 C10 123.7(10) . . ?
N4 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N4 C12 C8 124.1(10) . . ?
N4 C12 H12 118.0 . . ?
C8 C12 H12 118.0 . . ?
O1 C13 O2 123.2(7) . . ?
O1 C13 C14 119.4(7) . . ?
O2 C13 C14 117.3(7) . . ?
C15 C14 C13 121.2(7) . . ?
C15 C14 C19 120.1(7) . . ?
C19 C14 C13 118.7(7) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.5(7) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C20 119.7(6) . . ?
C17 C16 C15 121.0(7) . . ?
C17 C16 C20 119.4(6) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(7) . . ?
C18 C17 H17 119.6 . . ?
O5 C18 C17 116.8(6) . . ?
O5 C18 C19 123.9(7) . . ?
C17 C18 C19 119.3(7) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(7) . . ?
C18 C19 H19 119.8 . . ?
O3 C20 Cd1 59.5(4) . 2_766 ?
O3 C20 C16 119.2(6) . . ?
O4 C20 Cd1 62.5(4) . 2_766 ?
O4 C20 O3 121.9(7) . . ?
O4 C20 C16 118.8(7) . . ?
C16 C20 Cd1 178.7(5) . 2_766 ?
O5 C21 H21A 109.9 . . ?
O5 C21 H21B 109.9 . . ?
O5 C21 C22 109.0(7) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.7(9) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C22 C23 C24 111.2(11) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N1 C1 C2 178.3(6) . . . . ?
Cd1 N1 C5 C4 -177.9(8) . . . . ?
Cd1 N4 C11 C10 173.8(8) 1_445 . . . ?
Cd1 N4 C12 C8 -175.0(7) 1_445 . . . ?
Cd1 O1 C13 O2 -88(3) . . . . ?
Cd1 O1 C13 C14 88(3) . . . . ?
Cd1 O2 C13 O1 10.4(10) 2_866 . . . ?
Cd1 O2 C13 C14 -166.5(5) 2_866 . . . ?
Cd1 O3 C20 O4 -1.3(9) 2_766 . . . ?
Cd1 O3 C20 C16 179.6(6) 2_766 . . . ?
Cd1 O4 C20 O3 1.3(8) 2_766 . . . ?
Cd1 O4 C20 C16 -179.7(6) 2_766 . . . ?
N1 C1 C2 C3 1.5(14) . . . . ?
N1 C1 C2 C6 -179.0(8) . . . . ?
N2 N3 C7 C8 -178.3(8) . . . . ?
N3 N2 C6 C2 -178.4(9) . . . . ?
N3 C7 C8 C9 -178.8(11) . . . . ?
N3 C7 C8 C12 3.5(15) . . . . ?
O1 C13 C14 C15 3.5(12) . . . . ?
O1 C13 C14 C19 -178.0(8) . . . . ?
O2 C13 C14 C15 -179.5(7) . . . . ?
O2 C13 C14 C19 -1.0(11) . . . . ?
O5 C18 C19 C14 -179.2(7) . . . . ?
O5 C21 C22 C23 -179.2(8) . . . . ?
C1 N1 C5 C4 3.1(15) . . . . ?
C1 C2 C3 C4 -0.7(16) . . . . ?
C1 C2 C6 N2 -5.8(16) . . . . ?
C2 C3 C4 C5 1.2(17) . . . . ?
C3 C2 C6 N2 173.7(11) . . . . ?
C3 C4 C5 N1 -2.4(17) . . . . ?
C5 N1 C1 C2 -2.6(13) . . . . ?
C6 N2 N3 C7 -173.3(10) . . . . ?
C6 C2 C3 C4 179.7(10) . . . . ?
C7 C8 C9 C10 -178.5(10) . . . . ?
C7 C8 C12 N4 178.4(9) . . . . ?
C8 C9 C10 C11 -0.3(16) . . . . ?
C9 C8 C12 N4 0.6(14) . . . . ?
C9 C10 C11 N4 1.5(16) . . . . ?
C11 N4 C12 C8 0.5(14) . . . . ?
C12 N4 C11 C10 -1.5(15) . . . . ?
C12 C8 C9 C10 -0.7(15) . . . . ?
C13 C14 C15 C16 179.0(7) . . . . ?
C13 C14 C19 C18 -178.7(7) . . . . ?
C14 C15 C16 C17 -0.9(11) . . . . ?
C14 C15 C16 C20 179.7(7) . . . . ?
C15 C14 C19 C18 -0.2(11) . . . . ?
C15 C16 C17 C18 0.9(12) . . . . ?
C15 C16 C20 O3 -5.4(11) . . . . ?
C15 C16 C20 O4 175.5(8) . . . . ?
C16 C17 C18 O5 178.9(7) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
C17 C16 C20 O3 175.2(8) . . . . ?
C17 C16 C20 O4 -3.9(11) . . . . ?
C17 C18 C19 C14 0.1(12) . . . . ?
C18 O5 C21 C22 179.4(7) . . . . ?
C19 C14 C15 C16 0.6(11) . . . . ?
C20 C16 C17 C18 -179.7(7) . . . . ?
C21 O5 C18 C17 -178.1(7) . . . . ?
C21 O5 C18 C19 1.2(12) . . . . ?
C21 C22 C23 C24 -176.7(10) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_1_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2220247'
loop_
_audit_author_name
_audit_author_address
'zhang zhen'
;Yunnan University
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H51 Cd2 N10 O11, 2(H2 O)'
_chemical_formula_sum            'C54 H55 Cd2 N10 O13'
_chemical_formula_weight         1276.88
_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                   12.468(3)
_cell_length_b                   12.732(3)
_cell_length_c                   18.389(5)
_cell_angle_alpha                98.114(11)
_cell_angle_beta                 92.162(10)
_cell_angle_gamma                100.452(9)
_cell_volume                     2836.1(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1859 before and 0.1046 after correction.
The Ratio of minimum to maximum transmission is 0.8591.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1298
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27072
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_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                7195
_reflns_number_total             9863
_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 V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.779
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         9863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.033
_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)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1094
_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 C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O13(H13A,H13B)
2.b Free rotating group:
 O12(H12A,H12B)
2.c Rotating group:
 O6(H6A,H6B)
2.d Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C32(H32A,H32B), C33(H33A,H33B), C22(H22A,
 H22B), C34(H34A,H34B)
2.e Aromatic/amide H refined with riding coordinates:
 C15(H15), C29(H29), C47(H47), C43(H43), C9(H9), C10(H10), C1(H1), C2(H2),
 C01W(H01W), C39(H39), C40(H40), C17(H17), C48(H48), C5(H5), C01D(H01D),
 C31(H31), C19(H19), C01H(H01H), C11(H11), C3(H3), C7(H7), C6(H6), C01O(H01O),
 C41(H41), C37(H37), C12(H12), C42(H42), C45(H45), C46(H46), C27(H27),
 C020(H020)
2.f Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C35(H35A,H35B,H35C)
;
_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 0.06682(2) 1.09519(3) 0.26770(2) 0.02273(11) Uani 1 1 d . . . . .
Cd2 Cd 0.47833(2) 0.60676(3) 0.08386(2) 0.02268(11) Uani 1 1 d . . . . .
O6 O 0.0774(2) 1.0792(2) 0.13879(19) 0.0292(8) Uani 1 1 d . . . . .
H6A H 0.0143 1.0836 0.1182 0.044 Uiso 1 1 d R U . . .
H6B H 0.0869 1.0141 0.1215 0.044 Uiso 1 1 d R U . . .
O10 O 0.9320(2) 0.1913(2) 0.2372(2) 0.0281(8) Uani 1 1 d . . . . .
O4 O 0.5087(2) 0.6518(3) 0.2292(2) 0.0319(9) Uani 1 1 d . . . . .
O9 O 0.8913(2) 0.1500(3) 0.1162(2) 0.0326(8) Uani 1 1 d . . . . .
O2 O 0.2090(3) 1.0043(3) 0.2551(2) 0.0371(9) Uani 1 1 d . . . . .
O8 O 0.6133(3) 0.3208(3) 0.0035(2) 0.0383(9) Uani 1 1 d . . . . .
O1 O 0.1841(3) 1.0323(3) 0.3732(2) 0.0466(11) Uani 1 1 d . . . . .
O7 O 0.5683(2) 0.4653(3) 0.0636(2) 0.0330(9) Uani 1 1 d . . . . .
O11 O 0.6890(3) 0.4570(3) 0.3246(2) 0.0428(10) Uani 1 1 d . . . . .
O3 O 0.4178(3) 0.7372(3) 0.1585(2) 0.0370(9) Uani 1 1 d . . . . .
O5 O 0.4511(3) 0.8259(3) 0.4859(2) 0.0395(9) Uani 1 1 d . . . . .
N8 N 1.3299(3) 0.4780(3) 0.0982(2) 0.0256(9) Uani 1 1 d . . . . .
N5 N 0.6400(3) 0.7174(3) 0.0730(2) 0.0249(9) Uani 1 1 d . . . . .
N9 N -0.0204(3) 1.1299(3) 0.3820(2) 0.0283(10) Uani 1 1 d . . . . .
N1 N -0.0629(3) 0.9320(3) 0.2537(2) 0.0265(10) Uani 1 1 d . . . . .
N4 N 0.1888(3) 0.2638(3) 0.2882(2) 0.0266(10) Uani 1 1 d . . . . .
N6 N 0.9316(3) 0.6098(3) 0.0884(3) 0.0322(11) Uani 1 1 d . . . . .
N2 N 0.0449(3) 0.6517(3) 0.2856(2) 0.0308(10) Uani 1 1 d . . . . .
N7 N 1.0364(3) 0.5838(3) 0.0910(3) 0.0344(11) Uani 1 1 d . . . . .
N10 N -0.0002(3) 1.4489(3) 0.4802(2) 0.0346(11) Uani 1 1 d . . . . .
N3 N 0.0719(3) 0.5488(3) 0.2858(2) 0.0321(10) Uani 1 1 d . . . . .
C15 C 0.3443(3) 0.8571(4) 0.2750(3) 0.0258(12) Uani 1 1 d . . . . .
H15 H 0.3202 0.8625 0.2263 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6731(3) 0.3658(4) 0.1290(3) 0.0234(11) Uani 1 1 d . . . . .
C16 C 0.4159(3) 0.7878(3) 0.2865(3) 0.0246(11) Uani 1 1 d . . . . .
C24 C 0.4514(3) 0.7212(4) 0.2210(3) 0.0260(12) Uani 1 1 d . . . . .
C28 C 0.8001(3) 0.2765(3) 0.1855(3) 0.0229(11) Uani 1 1 d . . . . .
C25 C 0.6139(3) 0.3854(4) 0.0613(3) 0.0230(11) Uani 1 1 d . . . . .
C29 C 0.7852(3) 0.3312(4) 0.2539(3) 0.0296(12) Uani 1 1 d . . . . .
H29 H 0.8249 0.3203 0.2965 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2286(4) 0.9911(4) 0.3205(3) 0.0288(12) Uani 1 1 d . . . . .
C47 C 1.3294(4) 0.3756(4) 0.1082(3) 0.0276(12) Uani 1 1 d . . . . .
H47 H 1.3974 0.3524 0.1121 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3085(3) 0.9174(4) 0.3337(3) 0.0259(12) Uani 1 1 d . . . . .
C4 C -0.1001(4) 0.7427(4) 0.2627(3) 0.0269(11) Uani 1 1 d . . . . .
C20 C 0.4052(4) 0.8794(4) 0.5480(3) 0.0357(13) Uani 1 1 d . . . . .
H20A H 0.3247 0.8561 0.5443 0.043 Uiso 1 1 calc R U . . .
H20B H 0.4222 0.9586 0.5487 0.043 Uiso 1 1 calc R U . . .
C43 C 1.0330(4) 0.4854(4) 0.0962(3) 0.0334(13) Uani 1 1 d . . . . .
H43 H 0.9647 0.4385 0.0971 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3334(4) 0.4610(4) 0.3020(3) 0.0348(13) Uani 1 1 d . . . . .
H9 H 0.3831 0.5281 0.3067 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3711(4) 0.3655(4) 0.3031(3) 0.0355(14) Uani 1 1 d . . . . .
H10 H 0.4473 0.3659 0.3081 0.043 Uiso 1 1 calc R U . . .
C1 C -0.1715(4) 0.9302(4) 0.2520(3) 0.0313(12) Uani 1 1 d . . . . .
H1 H -0.1967 0.9954 0.2486 0.038 Uiso 1 1 calc R U . . .
C2 C -0.2474(4) 0.8380(4) 0.2551(3) 0.0318(13) Uani 1 1 d . . . . .
H2 H -0.3231 0.8405 0.2542 0.038 Uiso 1 1 calc R U . . .
C01W C -0.0179(4) 1.2314(4) 0.4135(3) 0.0296(12) Uani 1 1 d . . . . .
H01W H 0.0081 1.2877 0.3861 0.036 Uiso 1 1 calc R U . . .
C39 C 0.8355(4) 0.8573(4) 0.0639(3) 0.0375(14) Uani 1 1 d . . . . .
H39 H 0.9024 0.9053 0.0606 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4526(4) 0.8513(4) 0.6178(3) 0.0363(13) Uani 1 1 d . . . . .
H21A H 0.5331 0.8733 0.6207 0.044 Uiso 1 1 calc R U . . .
H21B H 0.4345 0.7722 0.6172 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7374(4) 0.8929(4) 0.0590(3) 0.0378(14) Uani 1 1 d . . . . .
H40 H 0.7357 0.9652 0.0524 0.045 Uiso 1 1 calc R U . . .
C17 C 0.4504(3) 0.7793(4) 0.3581(3) 0.0293(12) Uani 1 1 d . . . . .
H17 H 0.4989 0.7320 0.3663 0.035 Uiso 1 1 calc R U . . .
C48 C 1.2344(3) 0.5110(4) 0.0951(3) 0.0313(13) Uani 1 1 d . . . . .
H48 H 1.2343 0.5838 0.0888 0.038 Uiso 1 1 calc R U . . .
C5 C -0.0292(4) 0.8391(4) 0.2583(3) 0.0271(12) Uani 1 1 d . . . . .
H5 H 0.0470 0.8390 0.2584 0.032 Uiso 1 1 calc R U . . .
C01D C -0.0931(4) 1.1778(4) 0.5226(3) 0.0343(13) Uani 1 1 d . . . . .
H01D H -0.1172 1.1936 0.5706 0.041 Uiso 1 1 calc R U . . .
C36 C 0.8807(3) 0.1993(4) 0.1786(3) 0.0267(12) Uani 1 1 d . . . . .
C31 C 0.6575(3) 0.4202(4) 0.1969(3) 0.0265(12) Uani 1 1 d . . . . .
H31 H 0.6093 0.4702 0.2008 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3427(3) 0.9098(4) 0.4050(3) 0.0286(12) Uani 1 1 d . . . . .
H19 H 0.3178 0.9521 0.4453 0.034 Uiso 1 1 calc R U . . .
C01H C -0.0609(4) 1.0525(4) 0.4212(3) 0.0312(12) Uani 1 1 d . . . . .
H01H H -0.0629 0.9795 0.4003 0.037 Uiso 1 1 calc R U . . .
C01I C -0.0507(3) 1.2601(4) 0.4837(3) 0.0292(12) Uani 1 1 d . . . . .
C18 C 0.4134(4) 0.8404(4) 0.4180(3) 0.0313(13) Uani 1 1 d . . . . .
C11 C 0.2973(4) 0.2699(4) 0.2968(3) 0.0309(12) Uani 1 1 d . . . . .
H11 H 0.3243 0.2051 0.2986 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2125(4) 0.7419(4) 0.2594(3) 0.0325(13) Uani 1 1 d . . . . .
H3 H -0.2635 0.6769 0.2601 0.039 Uiso 1 1 calc R U . . .
C7 C 0.1749(4) 0.5542(4) 0.2923(3) 0.0322(13) Uani 1 1 d . . . . .
H7 H 0.2225 0.6223 0.2962 0.039 Uiso 1 1 calc R U . . .
C6 C -0.0567(4) 0.6446(4) 0.2672(3) 0.0295(12) Uani 1 1 d . . . . .
H6 H -0.1035 0.5759 0.2566 0.035 Uiso 1 1 calc R U . . .
C01O C -0.0993(4) 1.0720(4) 0.4894(3) 0.0371(14) Uani 1 1 d . . . . .
H01O H -0.1300 1.0138 0.5138 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6420(4) 0.8205(4) 0.0639(3) 0.0339(13) Uani 1 1 d . . . . .
H41 H 0.5745 0.8448 0.0608 0.041 Uiso 1 1 calc R U . . .
C37 C 0.7346(3) 0.6838(4) 0.0778(3) 0.0260(11) Uani 1 1 d . . . . .
H37 H 0.7336 0.6110 0.0845 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1522(4) 0.3557(4) 0.2862(3) 0.0245(11) Uani 1 1 d . . . . .
H12 H 0.0757 0.3519 0.2792 0.029 Uiso 1 1 calc R U . . .
C8 C 0.2203(4) 0.4566(4) 0.2938(3) 0.0269(12) Uani 1 1 d . . . . .
C30 C 0.7127(4) 0.4015(4) 0.2600(3) 0.0306(12) Uani 1 1 d . . . . .
C42 C 0.9358(4) 0.7078(4) 0.0791(3) 0.0310(12) Uani 1 1 d . . . . .
H42 H 1.0045 0.7529 0.0757 0.037 Uiso 1 1 calc R U . . .
C45 C 1.1364(4) 0.3377(4) 0.1091(3) 0.0340(13) Uani 1 1 d . . . . .
H45 H 1.0698 0.2891 0.1121 0.041 Uiso 1 1 calc R U . . .
C46 C 1.2344(4) 0.3026(4) 0.1131(3) 0.0322(13) Uani 1 1 d . . . . .
H46 H 1.2365 0.2301 0.1191 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7450(3) 0.2930(3) 0.1229(3) 0.0213(11) Uani 1 1 d . . . . .
H27 H 0.7558 0.2553 0.0762 0.026 Uiso 1 1 calc R U . . .
C38 C 0.8356(3) 0.7510(4) 0.0735(3) 0.0283(12) Uani 1 1 d . . . . .
C44 C 1.1350(3) 0.4437(4) 0.1007(3) 0.0280(12) Uani 1 1 d . . . . .
C020 C -0.0427(4) 1.3732(4) 0.5152(3) 0.0354(13) Uani 1 1 d . . . . .
H020 H -0.0693 1.3909 0.5622 0.042 Uiso 1 1 calc R U . . .
C32 C 0.7520(4) 0.4528(5) 0.3904(3) 0.0432(14) Uani 1 1 d . . . . .
H32A H 0.8309 0.4744 0.3837 0.052 Uiso 1 1 calc R U . . .
H32B H 0.7385 0.3785 0.4027 0.052 Uiso 1 1 calc R U . . .
C33 C 0.7176(5) 0.5295(5) 0.4514(4) 0.0546(17) Uani 1 1 d . . . . .
H33A H 0.6385 0.5067 0.4571 0.065 Uiso 1 1 calc R U . . .
H33B H 0.7571 0.5246 0.4982 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4072(5) 0.9080(5) 0.6844(3) 0.0502(16) Uani 1 1 d . . . . .
H22A H 0.4199 0.9865 0.6819 0.060 Uiso 1 1 calc R U . . .
H22B H 0.3272 0.8819 0.6824 0.060 Uiso 1 1 calc R U . . .
C34 C 0.7391(6) 0.6452(5) 0.4383(4) 0.066(2) Uani 1 1 d . . . . .
H34A H 0.6936 0.6516 0.3944 0.079 Uiso 1 1 calc R U . . .
H34B H 0.8167 0.6658 0.4276 0.079 Uiso 1 1 calc R U . . .
C23 C 0.4565(5) 0.8911(5) 0.7566(4) 0.0624(19) Uani 1 1 d . . . . .
H23A H 0.5350 0.9210 0.7604 0.094 Uiso 1 1 calc R U . . .
H23B H 0.4451 0.8136 0.7594 0.094 Uiso 1 1 calc R U . . .
H23C H 0.4216 0.9277 0.7970 0.094 Uiso 1 1 calc R U . . .
C35 C 0.7147(7) 0.7239(7) 0.5037(5) 0.097(3) Uani 1 1 d . . . . .
H35A H 0.7206 0.7961 0.4897 0.145 Uiso 1 1 calc R U . . .
H35B H 0.7673 0.7266 0.5452 0.145 Uiso 1 1 calc R U . . .
H35C H 0.6405 0.6995 0.5181 0.145 Uiso 1 1 calc R U . . .
O12 O 0.1332(3) 0.9102(3) 0.0394(2) 0.0423(10) Uani 1 1 d G . . . .
H12A H 0.1270 0.8875 -0.0078 0.064 Uiso 1 1 d G U . . .
H12B H 0.1981 0.9020 0.0534 0.064 Uiso 1 1 d G U . . .
O13 O 0.3491(4) 0.8820(5) 0.0688(4) 0.112(2) Uani 1 1 d . . . . .
H13A H 0.3576 0.8522 0.1079 0.168 Uiso 1 1 d R U . . .
H13B H 0.3853 0.8493 0.0360 0.168 Uiso 1 1 d 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 2.361(3) . ?
Cd1 O10 2.347(3) 1_465 ?
Cd1 O2 2.289(3) . ?
Cd1 N9 2.425(4) . ?
Cd1 N1 2.366(4) . ?
Cd1 N4 2.368(4) 1_565 ?
Cd2 O8 2.323(3) 2_665 ?
Cd2 O7 2.283(3) . ?
Cd2 O3 2.259(4) . ?
Cd2 N8 2.289(3) 1_455 ?
Cd2 N5 2.273(3) . ?
O6 H6A 0.8749 . ?
O6 H6B 0.8753 . ?
O10 Cd1 2.347(3) 1_645 ?
O10 C36 1.259(6) . ?
O4 C24 1.254(5) . ?
O9 C36 1.252(6) . ?
O2 C13 1.258(6) . ?
O8 Cd2 2.323(3) 2_665 ?
O8 C25 1.247(6) . ?
O1 C13 1.235(6) . ?
O7 C25 1.249(5) . ?
O11 C30 1.366(6) . ?
O11 C32 1.430(6) . ?
O3 C24 1.264(6) . ?
O5 C20 1.438(6) . ?
O5 C18 1.367(6) . ?
N8 Cd2 2.289(3) 1_655 ?
N8 C47 1.341(6) . ?
N8 C48 1.334(5) . ?
N5 C41 1.342(6) . ?
N5 C37 1.330(5) . ?
N9 C01W 1.333(6) . ?
N9 C01H 1.339(6) . ?
N1 C1 1.348(5) . ?
N1 C5 1.337(6) . ?
N4 Cd1 2.368(4) 1_545 ?
N4 C11 1.344(5) . ?
N4 C12 1.335(5) . ?
N6 N7 1.405(5) . ?
N6 C42 1.275(6) . ?
N2 N3 1.411(5) . ?
N2 C6 1.282(6) . ?
N7 C43 1.264(6) . ?
N10 N10 1.397(8) 2_586 ?
N10 C020 1.280(6) . ?
N3 C7 1.274(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(6) . ?
C15 C14 1.372(7) . ?
C26 C25 1.497(6) . ?
C26 C31 1.378(7) . ?
C26 C27 1.398(6) . ?
C16 C24 1.502(7) . ?
C16 C17 1.394(7) . ?
C28 C29 1.385(7) . ?
C28 C36 1.525(6) . ?
C28 C27 1.378(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C13 C14 1.523(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.382(6) . ?
C14 C19 1.385(7) . ?
C4 C5 1.391(6) . ?
C4 C3 1.398(6) . ?
C4 C6 1.459(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.507(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.468(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(7) . ?
C9 C8 1.403(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.377(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(7) . ?
C01W H01W 0.9500 . ?
C01W C01I 1.388(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(7) . ?
C39 C38 1.390(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(7) . ?
C48 H48 0.9500 . ?
C48 C44 1.389(6) . ?
C5 H5 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01I 1.389(7) . ?
C01D C01O 1.385(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.398(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(6) . ?
C01H H01H 0.9500 . ?
C01H C01O 1.366(7) . ?
C01I C020 1.459(7) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.458(6) . ?
C6 H6 0.9500 . ?
C01O H01O 0.9500 . ?
C41 H41 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.401(6) . ?
C12 H12 0.9500 . ?
C12 C8 1.392(6) . ?
C42 H42 0.9500 . ?
C42 C38 1.459(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(6) . ?
C45 C44 1.383(7) . ?
C46 H46 0.9500 . ?
C27 H27 0.9500 . ?
C020 H020 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.508(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.504(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.502(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.531(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O12 H12A 0.8706 . ?
O12 H12B 0.8699 . ?
O13 H13A 0.8705 . ?
O13 H13B 0.8700 . ?

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 N9 154.44(12) . . ?
O6 Cd1 N1 90.37(13) . . ?
O6 Cd1 N4 92.71(13) . 1_565 ?
O10 Cd1 O6 79.48(12) 1_465 . ?
O10 Cd1 N9 76.26(12) 1_465 . ?
O10 Cd1 N1 91.28(12) 1_465 . ?
O10 Cd1 N4 86.53(12) 1_465 1_565 ?
O2 Cd1 O6 80.66(13) . . ?
O2 Cd1 O10 159.90(13) . 1_465 ?
O2 Cd1 N9 123.84(13) . . ?
O2 Cd1 N1 91.92(12) . . ?
O2 Cd1 N4 91.35(12) . 1_565 ?
N1 Cd1 N9 82.29(14) . . ?
N1 Cd1 N4 175.83(14) . 1_565 ?
N4 Cd1 N9 93.74(14) 1_565 . ?
O7 Cd2 O8 127.26(14) . 2_665 ?
O7 Cd2 N8 85.06(12) . 1_455 ?
O3 Cd2 O8 80.44(13) . 2_665 ?
O3 Cd2 O7 152.29(13) . . ?
O3 Cd2 N8 93.01(13) . 1_455 ?
O3 Cd2 N5 92.32(13) . . ?
N8 Cd2 O8 93.84(13) 1_455 2_665 ?
N5 Cd2 O8 92.91(13) . 2_665 ?
N5 Cd2 O7 87.45(12) . . ?
N5 Cd2 N8 172.01(13) . 1_455 ?
Cd1 O6 H6A 109.6 . . ?
Cd1 O6 H6B 109.5 . . ?
H6A O6 H6B 104.2 . . ?
C36 O10 Cd1 135.0(3) . 1_645 ?
C13 O2 Cd1 101.3(3) . . ?
C25 O8 Cd2 103.8(3) . 2_665 ?
C25 O7 Cd2 172.0(3) . . ?
C30 O11 C32 118.6(4) . . ?
C24 O3 Cd2 101.0(3) . . ?
C18 O5 C20 116.4(4) . . ?
C47 N8 Cd2 127.3(3) . 1_655 ?
C48 N8 Cd2 114.5(3) . 1_655 ?
C48 N8 C47 118.2(4) . . ?
C41 N5 Cd2 120.1(3) . . ?
C37 N5 Cd2 121.6(3) . . ?
C37 N5 C41 118.3(4) . . ?
C01W N9 Cd1 119.8(3) . . ?
C01W N9 C01H 116.2(5) . . ?
C01H N9 Cd1 123.5(3) . . ?
C1 N1 Cd1 122.3(3) . . ?
C5 N1 Cd1 119.5(3) . . ?
C5 N1 C1 117.5(4) . . ?
C11 N4 Cd1 121.4(3) . 1_545 ?
C12 N4 Cd1 120.8(3) . 1_545 ?
C12 N4 C11 117.7(4) . . ?
C42 N6 N7 111.4(4) . . ?
C6 N2 N3 111.5(4) . . ?
C43 N7 N6 112.1(4) . . ?
C020 N10 N10 111.9(5) . 2_586 ?
C7 N3 N2 111.7(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(5) . . ?
C31 C26 C25 120.0(4) . . ?
C31 C26 C27 120.2(4) . . ?
C27 C26 C25 119.8(5) . . ?
C15 C16 C24 118.8(5) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 C24 121.5(4) . . ?
O4 C24 O3 123.0(5) . . ?
O4 C24 C16 120.7(5) . . ?
O3 C24 C16 116.3(4) . . ?
C29 C28 C36 119.9(4) . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 C36 119.3(5) . . ?
O8 C25 O7 122.1(5) . . ?
O8 C25 C26 118.0(4) . . ?
O7 C25 C26 120.0(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
O2 C13 C14 117.4(5) . . ?
O1 C13 O2 123.3(5) . . ?
O1 C13 C14 119.2(5) . . ?
N8 C47 H47 118.6 . . ?
N8 C47 C46 122.8(4) . . ?
C46 C47 H47 118.6 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 C19 120.4(4) . . ?
C19 C14 C13 119.8(5) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 C6 119.9(4) . . ?
C3 C4 C6 121.7(4) . . ?
O5 C20 H20A 109.8 . . ?
O5 C20 H20B 109.8 . . ?
O5 C20 C21 109.2(4) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.8 . . ?
C21 C20 H20B 109.8 . . ?
N7 C43 H43 120.1 . . ?
N7 C43 C44 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.5(4) . . ?
C8 C9 H9 120.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(4) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
N9 C01W H01W 117.8 . . ?
N9 C01W C01I 124.3(5) . . ?
C01I C01W H01W 117.8 . . ?
C40 C39 H39 120.2 . . ?
C40 C39 C38 119.7(4) . . ?
C38 C39 H39 120.2 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C20 C21 C22 110.4(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.3(5) . . ?
C41 C40 H40 120.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
N8 C48 H48 118.5 . . ?
N8 C48 C44 122.9(4) . . ?
C44 C48 H48 118.5 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C01I C01D H01D 120.9 . . ?
C01O C01D H01D 120.9 . . ?
C01O C01D C01I 118.2(5) . . ?
O10 C36 C28 116.2(5) . . ?
O9 C36 O10 125.4(4) . . ?
O9 C36 C28 118.4(4) . . ?
C26 C31 H31 120.1 . . ?
C26 C31 C30 119.9(4) . . ?
C30 C31 H31 120.1 . . ?
C14 C19 H19 119.8 . . ?
C14 C19 C18 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
N9 C01H H01H 118.0 . . ?
N9 C01H C01O 124.1(5) . . ?
C01O C01H H01H 118.0 . . ?
C01W C01I C01D 118.0(5) . . ?
C01W C01I C020 121.1(5) . . ?
C01D C01I C020 120.9(5) . . ?
O5 C18 C17 115.7(4) . . ?
O5 C18 C19 125.1(5) . . ?
C19 C18 C17 119.2(5) . . ?
N4 C11 C10 123.0(4) . . ?
N4 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
N3 C7 H7 119.7 . . ?
N3 C7 C8 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
N2 C6 C4 119.6(4) . . ?
N2 C6 H6 120.2 . . ?
C4 C6 H6 120.2 . . ?
C01D C01O H01O 120.4 . . ?
C01H C01O C01D 119.2(5) . . ?
C01H C01O H01O 120.4 . . ?
N5 C41 C40 123.1(4) . . ?
N5 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
N5 C37 H37 118.6 . . ?
N5 C37 C38 122.9(4) . . ?
C38 C37 H37 118.6 . . ?
N4 C12 H12 118.2 . . ?
N4 C12 C8 123.5(4) . . ?
C8 C12 H12 118.2 . . ?
C9 C8 C7 121.4(4) . . ?
C12 C8 C9 117.8(4) . . ?
C12 C8 C7 120.8(4) . . ?
O11 C30 C29 124.8(5) . . ?
O11 C30 C31 115.3(4) . . ?
C29 C30 C31 119.9(5) . . ?
N6 C42 H42 119.8 . . ?
N6 C42 C38 120.3(4) . . ?
C38 C42 H42 119.8 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0(4) . . ?
C44 C45 H45 120.0 . . ?
C47 C46 H46 120.9 . . ?
C45 C46 C47 118.3(4) . . ?
C45 C46 H46 120.9 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.3 . . ?
C39 C38 C37 117.7(4) . . ?
C39 C38 C42 122.8(4) . . ?
C37 C38 C42 119.5(4) . . ?
C48 C44 C43 119.9(4) . . ?
C45 C44 C43 122.3(4) . . ?
C45 C44 C48 117.8(4) . . ?
N10 C020 C01I 120.8(5) . . ?
N10 C020 H020 119.6 . . ?
C01I C020 H020 119.6 . . ?
O11 C32 H32A 110.2 . . ?
O11 C32 H32B 110.2 . . ?
O11 C32 C33 107.6(4) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 113.5(6) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.9(5) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C33 C34 C35 113.1(7) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H12A O12 H12B 104.5 . . ?
H13A O13 H13B 104.4 . . ?

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
O6 H6A O9 0.87 1.88 2.675(4) 150.0 1_465
O6 H6B O12 0.88 2.03 2.825(5) 149.7 .
O12 H12A O9 0.87 1.98 2.845(6) 174.2 2_665
O12 H12B O13 0.87 1.96 2.823(6) 171.1 .
O13 H13A O3 0.87 2.07 2.859(6) 149.6 .
O13 H13B O8 0.87 2.19 2.858(7) 133.5 2_665

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O10 C36 O9 1.2(7) 1_645 . . . ?
Cd1 O10 C36 C28 -178.4(2) 1_645 . . . ?
Cd1 O2 C13 O1 -7.0(5) . . . . ?
Cd1 O2 C13 C14 170.8(3) . . . . ?
Cd1 N9 C01W C01I -170.1(3) . . . . ?
Cd1 N9 C01H C01O 172.5(4) . . . . ?
Cd1 N1 C1 C2 -169.9(4) . . . . ?
Cd1 N1 C5 C4 169.2(4) . . . . ?
Cd1 N4 C11 C10 174.8(4) 1_545 . . . ?
Cd1 N4 C12 C8 -176.4(4) 1_545 . . . ?
Cd2 O8 C25 O7 2.3(5) 2_665 . . . ?
Cd2 O8 C25 C26 -176.7(3) 2_665 . . . ?
Cd2 O3 C24 O4 3.9(5) . . . . ?
Cd2 O3 C24 C16 -174.1(3) . . . . ?
Cd2 N8 C47 C46 -177.1(4) 1_655 . . . ?
Cd2 N8 C48 C44 178.3(4) 1_655 . . . ?
Cd2 N5 C41 C40 178.2(4) . . . . ?
Cd2 N5 C37 C38 -178.1(4) . . . . ?
O2 C13 C14 C15 -8.8(6) . . . . ?
O2 C13 C14 C19 172.5(4) . . . . ?
O1 C13 C14 C15 169.1(4) . . . . ?
O1 C13 C14 C19 -9.5(6) . . . . ?
O11 C32 C33 C34 -61.9(6) . . . . ?
O5 C20 C21 C22 179.0(4) . . . . ?
N8 C47 C46 C45 -1.5(8) . . . . ?
N8 C48 C44 C43 -179.4(5) . . . . ?
N8 C48 C44 C45 -0.7(8) . . . . ?
N5 C37 C38 C39 0.1(8) . . . . ?
N5 C37 C38 C42 -179.8(5) . . . . ?
N9 C01W C01I C01D -2.7(7) . . . . ?
N9 C01W C01I C020 178.3(4) . . . . ?
N9 C01H C01O C01D -2.7(8) . . . . ?
N1 C1 C2 C3 -0.6(9) . . . . ?
N4 C12 C8 C9 1.9(8) . . . . ?
N4 C12 C8 C7 -179.0(5) . . . . ?
N6 N7 C43 C44 -179.1(4) . . . . ?
N6 C42 C38 C39 179.5(5) . . . . ?
N6 C42 C38 C37 -0.5(8) . . . . ?
N2 N3 C7 C8 179.8(5) . . . . ?
N7 N6 C42 C38 179.0(4) . . . . ?
N7 C43 C44 C48 -3.7(8) . . . . ?
N7 C43 C44 C45 177.6(6) . . . . ?
N10 N10 C020 C01I -179.7(5) 2_586 . . . ?
N3 N2 C6 C4 -179.0(4) . . . . ?
N3 C7 C8 C9 -179.1(5) . . . . ?
N3 C7 C8 C12 1.8(8) . . . . ?
C15 C16 C24 O4 -174.3(4) . . . . ?
C15 C16 C24 O3 3.7(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C15 C14 C19 C18 -0.3(6) . . . . ?
C26 C31 C30 O11 -178.2(4) . . . . ?
C26 C31 C30 C29 2.0(7) . . . . ?
C16 C15 C14 C13 -178.9(4) . . . . ?
C16 C15 C14 C19 -0.3(6) . . . . ?
C16 C17 C18 O5 179.5(4) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C24 C16 C17 C18 -178.3(4) . . . . ?
C28 C29 C30 O11 177.9(4) . . . . ?
C28 C29 C30 C31 -2.3(7) . . . . ?
C25 C26 C31 C30 179.8(4) . . . . ?
C25 C26 C27 C28 179.3(4) . . . . ?
C29 C28 C36 O10 -1.3(6) . . . . ?
C29 C28 C36 O9 179.1(4) . . . . ?
C29 C28 C27 C26 -0.2(6) . . . . ?
C13 C14 C19 C18 178.3(4) . . . . ?
C47 N8 C48 C44 -1.0(8) . . . . ?
C14 C15 C16 C24 178.7(4) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C14 C19 C18 O5 -179.2(4) . . . . ?
C14 C19 C18 C17 0.6(6) . . . . ?
C20 O5 C18 C17 -173.7(4) . . . . ?
C20 O5 C18 C19 6.1(6) . . . . ?
C20 C21 C22 C23 -175.7(5) . . . . ?
C9 C10 C11 N4 1.2(9) . . . . ?
C10 C9 C8 C7 180.0(5) . . . . ?
C10 C9 C8 C12 -0.9(8) . . . . ?
C1 N1 C5 C4 -1.3(8) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
C01W N9 C01H C01O 0.7(7) . . . . ?
C01W C01I C020 N10 -3.4(7) . . . . ?
C39 C40 C41 N5 -0.2(9) . . . . ?
C40 C39 C38 C37 0.0(8) . . . . ?
C40 C39 C38 C42 180.0(5) . . . . ?
C17 C16 C24 O4 3.8(6) . . . . ?
C17 C16 C24 O3 -178.2(4) . . . . ?
C48 N8 C47 C46 2.1(8) . . . . ?
C5 N1 C1 C2 0.3(8) . . . . ?
C5 C4 C3 C2 -2.8(8) . . . . ?
C5 C4 C6 N2 17.6(8) . . . . ?
C01D C01I C020 N10 177.7(4) . . . . ?
C36 C28 C29 C30 179.6(4) . . . . ?
C36 C28 C27 C26 -178.4(3) . . . . ?
C31 C26 C25 O8 -166.4(4) . . . . ?
C31 C26 C25 O7 14.5(6) . . . . ?
C31 C26 C27 C28 -0.1(6) . . . . ?
C01H N9 C01W C01I 2.1(7) . . . . ?
C01I C01D C01O C01H 2.0(7) . . . . ?
C18 O5 C20 C21 177.9(4) . . . . ?
C11 N4 C12 C8 -1.3(8) . . . . ?
C3 C4 C5 N1 2.6(8) . . . . ?
C3 C4 C6 N2 -165.4(5) . . . . ?
C6 N2 N3 C7 169.5(5) . . . . ?
C6 C4 C5 N1 179.7(5) . . . . ?
C6 C4 C3 C2 -179.9(5) . . . . ?
C01O C01D C01I C01W 0.5(7) . . . . ?
C01O C01D C01I C020 179.5(4) . . . . ?
C41 N5 C37 C38 -0.4(8) . . . . ?
C37 N5 C41 C40 0.4(8) . . . . ?
C12 N4 C11 C10 -0.3(8) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C30 O11 C32 C33 174.1(4) . . . . ?
C42 N6 N7 C43 -176.4(5) . . . . ?
C46 C45 C44 C43 180.0(5) . . . . ?
C46 C45 C44 C48 1.3(8) . . . . ?
C27 C26 C25 O8 14.2(6) . . . . ?
C27 C26 C25 O7 -164.9(4) . . . . ?
C27 C26 C31 C30 -0.8(6) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C27 C28 C36 O10 177.0(4) . . . . ?
C27 C28 C36 O9 -2.7(6) . . . . ?
C38 C39 C40 C41 0.0(9) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C32 O11 C30 C29 7.6(7) . . . . ?
C32 O11 C30 C31 -172.3(4) . . . . ?
C32 C33 C34 C35 -174.2(6) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2220249'
loop_
_audit_author_name
_audit_author_address
'zhang zhen'
;Yunnan University
China
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 Cd2 N4 O14, H2 O'
_chemical_formula_sum            'C36 H44 Cd2 N4 O15'
_chemical_formula_weight         997.55
_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                   10.0883(13)
_cell_length_b                   13.3343(17)
_cell_length_c                   14.5309(18)
_cell_angle_alpha                94.490(5)
_cell_angle_beta                 90.763(5)
_cell_angle_gamma                99.221(5)
_cell_volume                     1922.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1702 before and 0.0977 after correction.
The Ratio of minimum to maximum transmission is 0.8066.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1008
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60591
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         2.008
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_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                7304
_reflns_number_total             9631
_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 AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9631
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+1.1220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0767
_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 C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cd2-H13A \\sim Cd2-H13B
 with sigma of 0.02
3.a Free rotating group:
 O13(H13A,H13B), O15(H,HA)
3.b Rotating group:
 O6(H6A,H6B), O7(H7A,H7B), O14(H14A,H14B)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C29(H29), C31(H31)
3.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C36(H36A,H36B,H36C)
;
_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 1.29212(2) 0.58826(2) 0.51557(2) 0.01614(6) Uani 1 1 d . . . . .
Cd2 Cd 0.20758(2) 0.91474(2) -0.00144(2) 0.01583(6) Uani 1 1 d D . . . .
O1 O 1.3433(2) 0.49989(15) 0.38563(13) 0.0239(5) Uani 1 1 d . . . . .
O2 O 1.1297(2) 0.43961(16) 0.40295(13) 0.0263(5) Uani 1 1 d . . . . .
O3 O 0.9051(2) 0.18730(16) 0.13537(14) 0.0266(5) Uani 1 1 d . . . . .
O4 O 1.01467(19) 0.17960(14) 0.00610(12) 0.0215(4) Uani 1 1 d . . . . .
O5 O 1.4723(2) 0.36893(17) 0.07407(14) 0.0327(5) Uani 1 1 d . . . . .
O6 O 1.3835(2) 0.47213(15) 0.59458(13) 0.0235(4) Uani 1 1 d . . . . .
H6A H 1.467561 0.496371 0.609735 0.035 Uiso 1 1 d R U . . .
H6B H 1.387811 0.417512 0.557791 0.035 Uiso 1 1 d R U . . .
O7 O 1.1333(2) 0.57132(16) 0.62552(14) 0.0274(5) Uani 1 1 d . . . . .
H7A H 1.059752 0.590302 0.605239 0.041 Uiso 1 1 d R U . . .
H7B H 1.159089 0.614324 0.673428 0.041 Uiso 1 1 d R U . . .
O8 O 0.3413(2) 1.04251(15) 0.11209(13) 0.0214(4) Uani 1 1 d . . . . .
O9 O 0.12537(19) 0.99283(14) 0.13128(13) 0.0209(4) Uani 1 1 d . . . . .
O10 O 0.5923(2) 1.28277(16) 0.37479(14) 0.0283(5) Uani 1 1 d . . . . .
O11 O 0.4836(2) 1.31575(14) 0.49985(13) 0.0223(4) Uani 1 1 d . . . . .
O12 O 0.0233(2) 1.12680(16) 0.45241(13) 0.0266(5) Uani 1 1 d . . . . .
O13 O 0.3919(2) 0.88755(18) -0.09060(15) 0.0329(5) Uani 1 1 d G . . . .
H13A H 0.474881 0.918245 -0.086710 0.049 Uiso 1 1 d DG U . . .
H13B H 0.394170 0.831990 -0.125718 0.049 Uiso 1 1 d DG U . . .
O14 O 0.1522(2) 1.04301(14) -0.08346(13) 0.0211(4) Uani 1 1 d . . . . .
H14A H 0.124286 1.089105 -0.045830 0.032 Uiso 1 1 d R U . . .
H14B H 0.082816 1.019373 -0.119875 0.032 Uiso 1 1 d R U . . .
N1 N 1.1916(2) 0.69908(17) 0.43351(15) 0.0190(5) Uani 1 1 d . . . . .
N2 N 0.8073(3) 0.7646(2) 0.26793(19) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.6693(3) 0.7267(2) 0.25187(19) 0.0313(6) Uani 1 1 d . . . . .
N4 N 0.2861(2) 0.79848(17) 0.08885(15) 0.0195(5) Uani 1 1 d . . . . .
C1 C 1.2336(3) 0.4448(2) 0.35662(18) 0.0185(6) Uani 1 1 d . . . . .
C2 C 1.2362(3) 0.3887(2) 0.26279(18) 0.0183(6) Uani 1 1 d . . . . .
C3 C 1.3545(3) 0.4041(2) 0.21421(18) 0.0195(6) Uani 1 1 d . . . . .
H3 H 1.431223 0.447665 0.241255 0.023 Uiso 1 1 calc R U . . .
C4 C 1.3613(3) 0.3565(2) 0.12673(19) 0.0215(6) Uani 1 1 d . . . . .
C5 C 1.2484(3) 0.2925(2) 0.08777(18) 0.0199(6) Uani 1 1 d . . . . .
H5 H 1.252774 0.258957 0.027997 0.024 Uiso 1 1 calc R U . . .
C6 C 1.1301(3) 0.2774(2) 0.13540(18) 0.0172(6) Uani 1 1 d . . . . .
C7 C 1.1235(3) 0.3248(2) 0.22438(18) 0.0175(6) Uani 1 1 d . . . . .
H7 H 1.043039 0.313509 0.257938 0.021 Uiso 1 1 calc R U . . .
C8 C 1.0092(3) 0.2107(2) 0.09032(19) 0.0181(6) Uani 1 1 d . . . . .
C9 C 1.5826(3) 0.4476(2) 0.1076(2) 0.0285(7) Uani 1 1 d . . . . .
H9A H 1.615860 0.432739 0.168665 0.034 Uiso 1 1 calc R U . . .
H9B H 1.552208 0.514786 0.114238 0.034 Uiso 1 1 calc R U . . .
C10 C 1.6912(3) 0.4488(3) 0.0391(2) 0.0361(8) Uani 1 1 d . . . . .
H10A H 1.654537 0.459525 -0.022276 0.043 Uiso 1 1 calc R U . . .
H10B H 1.721578 0.381629 0.034416 0.043 Uiso 1 1 calc R U . . .
C11 C 1.8120(4) 0.5320(3) 0.0644(3) 0.0439(9) Uani 1 1 d . . . . .
H11A H 1.871623 0.538383 0.010883 0.053 Uiso 1 1 calc R U . . .
H11B H 1.779931 0.597901 0.077397 0.053 Uiso 1 1 calc R U . . .
C12 C 1.8905(4) 0.5111(3) 0.1458(3) 0.0626(13) Uani 1 1 d . . . . .
H12A H 1.923781 0.446415 0.133070 0.094 Uiso 1 1 calc R U . . .
H12B H 1.832800 0.506733 0.199550 0.094 Uiso 1 1 calc R U . . .
H12C H 1.966620 0.566309 0.158515 0.094 Uiso 1 1 calc R U . . .
C13 C 1.2669(3) 0.7822(2) 0.4056(2) 0.0233(6) Uani 1 1 d . . . . .
H13 H 1.358656 0.797307 0.425252 0.028 Uiso 1 1 calc R U . . .
C14 C 1.2173(3) 0.8472(2) 0.3493(2) 0.0261(7) Uani 1 1 d . . . . .
H14 H 1.273397 0.906543 0.331851 0.031 Uiso 1 1 calc R U . . .
C15 C 1.0845(3) 0.8243(2) 0.3189(2) 0.0244(6) Uani 1 1 d . . . . .
H15 H 1.048886 0.866626 0.278533 0.029 Uiso 1 1 calc R U . . .
C16 C 1.0040(3) 0.7390(2) 0.34782(18) 0.0186(6) Uani 1 1 d . . . . .
C17 C 1.0622(3) 0.6786(2) 0.40606(18) 0.0204(6) Uani 1 1 d . . . . .
H17 H 1.007575 0.620541 0.427102 0.025 Uiso 1 1 calc R U . . .
C18 C 0.8619(3) 0.7106(2) 0.32085(19) 0.0229(6) Uani 1 1 d . . . . .
H18 H 0.810350 0.651760 0.342913 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6166(3) 0.7771(2) 0.1944(2) 0.0247(6) Uani 1 1 d . . . . .
H19 H 0.670989 0.830474 0.166177 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4730(3) 0.7532(2) 0.17172(19) 0.0202(6) Uani 1 1 d . . . . .
C21 C 0.3872(3) 0.6755(2) 0.2093(2) 0.0240(6) Uani 1 1 d . . . . .
H21 H 0.421014 0.633937 0.251194 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2523(3) 0.6594(2) 0.1849(2) 0.0263(7) Uani 1 1 d . . . . .
H22 H 0.192366 0.605673 0.208637 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2057(3) 0.7230(2) 0.12516(19) 0.0229(6) Uani 1 1 d . . . . .
H23 H 0.112528 0.712413 0.109419 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4175(3) 0.8122(2) 0.11156(19) 0.0212(6) Uani 1 1 d . . . . .
H24 H 0.475582 0.864984 0.085155 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2384(3) 1.0422(2) 0.16000(18) 0.0169(6) Uani 1 1 d . . . . .
C26 C 0.2450(3) 1.09766(19) 0.25497(17) 0.0157(5) Uani 1 1 d . . . . .
C27 C 0.3627(3) 1.1560(2) 0.29086(18) 0.0173(6) Uani 1 1 d . . . . .
H27 H 0.442075 1.162918 0.255837 0.021 Uiso 1 1 calc R U . . .
C28 C 0.3628(3) 1.2047(2) 0.37997(18) 0.0179(6) Uani 1 1 d . . . . .
C29 C 0.2485(3) 1.1935(2) 0.43135(18) 0.0199(6) Uani 1 1 d . . . . .
H29 H 0.250431 1.226207 0.491933 0.024 Uiso 1 1 calc R U . . .
C30 C 0.1298(3) 1.1343(2) 0.39512(18) 0.0194(6) Uani 1 1 d . . . . .
C31 C 0.1286(3) 1.08734(19) 0.30623(18) 0.0172(6) Uani 1 1 d . . . . .
H31 H 0.048024 1.047982 0.280310 0.021 Uiso 1 1 calc R U . . .
C32 C 0.4872(3) 1.2715(2) 0.42021(19) 0.0205(6) Uani 1 1 d . . . . .
C33 C -0.0968(3) 1.0577(2) 0.4231(2) 0.0247(6) Uani 1 1 d . . . . .
H33A H -0.148583 1.037606 0.477961 0.030 Uiso 1 1 calc R U . . .
H33B H -0.071990 0.995331 0.391063 0.030 Uiso 1 1 calc R U . . .
C34 C -0.1838(3) 1.1047(2) 0.3592(2) 0.0287(7) Uani 1 1 d . . . . .
H34A H -0.128788 1.132823 0.308412 0.034 Uiso 1 1 calc R U . . .
H34B H -0.218302 1.161756 0.393622 0.034 Uiso 1 1 calc R U . . .
C35 C -0.3026(4) 1.0266(3) 0.3183(2) 0.0400(9) Uani 1 1 d . . . . .
H35A H -0.351945 1.059572 0.273011 0.048 Uiso 1 1 calc R U . . .
H35B H -0.266925 0.969821 0.284366 0.048 Uiso 1 1 calc R U . . .
C36 C -0.3989(4) 0.9838(3) 0.3871(3) 0.0555(11) Uani 1 1 d . . . . .
H36A H -0.474725 0.938879 0.355043 0.083 Uiso 1 1 calc R U . . .
H36B H -0.431951 1.039436 0.423233 0.083 Uiso 1 1 calc R U . . .
H36C H -0.353608 0.944668 0.428522 0.083 Uiso 1 1 calc R U . . .
O15 O 0.7284(3) 0.2924(2) 0.21913(18) 0.0522(7) Uani 1 1 d G . . . .
H H 0.686898 0.271501 0.267909 0.078 Uiso 1 1 d G U . . .
HA H 0.780600 0.247696 0.205408 0.078 Uiso 1 1 d G 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 O1 2.2567(18) . ?
Cd1 O6 2.2967(19) . ?
Cd1 O7 2.276(2) . ?
Cd1 O10 2.3947(18) 2_776 ?
Cd1 O11 2.437(2) 2_776 ?
Cd1 N1 2.315(2) . ?
Cd2 O3 2.4417(18) 2_665 ?
Cd2 O4 2.386(2) 2_665 ?
Cd2 O8 2.4916(18) . ?
Cd2 O9 2.3444(18) . ?
Cd2 O13 2.340(2) . ?
Cd2 O14 2.2946(19) . ?
Cd2 N4 2.332(2) . ?
O1 C1 1.273(3) . ?
O2 C1 1.249(3) . ?
O3 C8 1.254(3) . ?
O4 C8 1.266(3) . ?
O5 C4 1.360(3) . ?
O5 C9 1.452(3) . ?
O6 H6A 0.8761 . ?
O6 H6B 0.8763 . ?
O7 H7A 0.8756 . ?
O7 H7B 0.8753 . ?
O8 C25 1.258(3) . ?
O9 C25 1.269(3) . ?
O10 C32 1.251(4) . ?
O11 C32 1.261(3) . ?
O12 C30 1.364(3) . ?
O12 C33 1.437(3) . ?
O13 H13A 0.8702 . ?
O13 H13B 0.8698 . ?
O14 H14A 0.8737 . ?
O14 H14B 0.8736 . ?
N1 C13 1.334(4) . ?
N1 C17 1.338(4) . ?
N2 N3 1.413(4) . ?
N2 C18 1.271(4) . ?
N3 C19 1.274(4) . ?
N4 C23 1.335(4) . ?
N4 C24 1.341(4) . ?
C1 C2 1.506(3) . ?
C2 C3 1.390(4) . ?
C2 C7 1.388(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 C5 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(4) . ?
C6 C7 1.402(3) . ?
C6 C8 1.499(4) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.490(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.530(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.483(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C16 C17 1.398(4) . ?
C16 C18 1.463(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.461(4) . ?
C20 C21 1.391(4) . ?
C20 C24 1.390(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.509(3) . ?
C26 C27 1.383(4) . ?
C26 C31 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.402(3) . ?
C28 C29 1.376(4) . ?
C28 C32 1.501(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(4) . ?
C30 C31 1.390(3) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.506(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.536(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.486(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O15 H 0.8701 . ?
O15 HA 0.8700 . ?

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 O6 86.38(7) . . ?
O1 Cd1 O7 137.70(7) . . ?
O1 Cd1 O10 136.74(7) . 2_776 ?
O1 Cd1 O11 83.41(7) . 2_776 ?
O1 Cd1 N1 92.59(7) . . ?
O6 Cd1 O10 87.10(8) . 2_776 ?
O6 Cd1 O11 89.52(7) . 2_776 ?
O6 Cd1 N1 177.23(8) . . ?
O7 Cd1 O6 83.84(7) . . ?
O7 Cd1 O10 83.74(7) . 2_776 ?
O7 Cd1 O11 137.35(6) . 2_776 ?
O7 Cd1 N1 95.23(8) . . ?
O10 Cd1 O11 53.81(6) 2_776 2_776 ?
N1 Cd1 O10 95.40(8) . 2_776 ?
N1 Cd1 O11 92.91(8) . 2_776 ?
O3 Cd2 O8 168.54(7) 2_665 . ?
O4 Cd2 O3 54.10(7) 2_665 2_665 ?
O4 Cd2 O8 134.60(6) 2_665 . ?
O9 Cd2 O3 132.22(7) . 2_665 ?
O9 Cd2 O4 80.97(6) . 2_665 ?
O9 Cd2 O8 54.05(6) . . ?
O13 Cd2 O3 79.14(7) . 2_665 ?
O13 Cd2 O4 129.45(7) . 2_665 ?
O13 Cd2 O8 94.66(7) . . ?
O13 Cd2 O9 148.53(7) . . ?
O14 Cd2 O3 80.57(7) . 2_665 ?
O14 Cd2 O4 94.84(7) . 2_665 ?
O14 Cd2 O8 90.51(7) . . ?
O14 Cd2 O9 88.87(7) . . ?
O14 Cd2 O13 95.31(8) . . ?
O14 Cd2 N4 173.09(7) . . ?
N4 Cd2 O3 105.38(7) . 2_665 ?
N4 Cd2 O4 91.57(8) . 2_665 ?
N4 Cd2 O8 83.13(7) . . ?
N4 Cd2 O9 89.56(7) . . ?
N4 Cd2 O13 82.57(9) . . ?
C1 O1 Cd1 105.56(17) . . ?
C8 O3 Cd2 91.19(15) . 2_665 ?
C8 O4 Cd2 93.48(17) . 2_665 ?
C4 O5 C9 116.8(2) . . ?
Cd1 O6 H6A 109.7 . . ?
Cd1 O6 H6B 109.7 . . ?
H6A O6 H6B 104.2 . . ?
Cd1 O7 H7A 109.7 . . ?
Cd1 O7 H7B 109.7 . . ?
H7A O7 H7B 104.2 . . ?
C25 O8 Cd2 88.96(15) . . ?
C25 O9 Cd2 95.49(15) . . ?
C32 O10 Cd1 93.45(15) . 2_776 ?
C32 O11 Cd1 91.22(18) . 2_776 ?
C30 O12 C33 118.2(2) . . ?
Cd2 O13 H13A 130.4 . . ?
Cd2 O13 H13B 123.3 . . ?
H13A O13 H13B 104.5 . . ?
Cd2 O14 H14A 109.6 . . ?
Cd2 O14 H14B 109.6 . . ?
H14A O14 H14B 104.3 . . ?
C13 N1 Cd1 119.22(19) . . ?
C13 N1 C17 118.2(2) . . ?
C17 N1 Cd1 122.30(19) . . ?
C18 N2 N3 111.7(3) . . ?
C19 N3 N2 111.6(3) . . ?
C23 N4 Cd2 123.35(19) . . ?
C23 N4 C24 117.8(3) . . ?
C24 N4 Cd2 118.7(2) . . ?
O1 C1 C2 116.1(3) . . ?
O2 C1 O1 121.5(2) . . ?
O2 C1 C2 122.4(2) . . ?
C3 C2 C1 118.1(2) . . ?
C7 C2 C1 121.5(3) . . ?
C7 C2 C3 120.5(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
O5 C4 C3 124.1(3) . . ?
O5 C4 C5 116.6(2) . . ?
C3 C4 C5 119.4(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 C8 119.2(2) . . ?
C7 C6 C8 120.7(3) . . ?
C2 C7 C6 119.1(3) . . ?
C2 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
O3 C8 O4 121.2(2) . . ?
O3 C8 C6 120.3(2) . . ?
O4 C8 C6 118.4(3) . . ?
O5 C9 H9A 110.2 . . ?
O5 C9 H9B 110.2 . . ?
O5 C9 C10 107.6(2) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 C11 112.9(3) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 113.0(3) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 118.6 . . ?
N1 C13 C14 122.8(3) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 117.9(3) . . ?
C15 C16 C18 122.9(3) . . ?
C17 C16 C18 119.3(3) . . ?
N1 C17 C16 122.9(3) . . ?
N1 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
N2 C18 C16 120.1(3) . . ?
N2 C18 H18 120.0 . . ?
C16 C18 H18 120.0 . . ?
N3 C19 H19 119.9 . . ?
N3 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 123.2(3) . . ?
C24 C20 C19 118.9(3) . . ?
C24 C20 C21 117.8(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
N4 C23 C22 122.9(3) . . ?
N4 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
N4 C24 C20 123.4(3) . . ?
N4 C24 H24 118.3 . . ?
C20 C24 H24 118.3 . . ?
O8 C25 O9 121.2(2) . . ?
O8 C25 C26 121.4(2) . . ?
O9 C25 C26 117.4(2) . . ?
C27 C26 C25 121.4(2) . . ?
C27 C26 C31 120.7(2) . . ?
C31 C26 C25 117.8(2) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.7(3) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 C32 120.4(3) . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 C32 118.9(2) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
O12 C30 C29 115.7(2) . . ?
O12 C30 C31 125.3(3) . . ?
C31 C30 C29 119.0(3) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
O10 C32 O11 121.0(3) . . ?
O10 C32 C28 120.0(2) . . ?
O11 C32 C28 118.9(3) . . ?
O12 C33 H33A 109.2 . . ?
O12 C33 H33B 109.2 . . ?
O12 C33 C34 111.9(3) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C33 C34 C35 111.7(3) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 114.8(3) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H O15 HA 104.5 . . ?

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
_geom_hbond_publ_flag
O6 H6A O1 0.88 1.90 2.729(3) 157.1 2_866 yes
O6 H6B O11 0.88 1.94 2.743(3) 152.5 1_645 yes
O7 H7A O2 0.88 1.89 2.659(3) 145.7 2_766 yes
O13 H13A O8 0.87 1.89 2.734(3) 161.9 2_675 yes
O14 H14A O4 0.87 1.89 2.725(3) 160.5 1_465 yes
O14 H14B O9 0.87 2.08 2.832(3) 143.2 2_575 yes
O15 H O10 0.87 1.84 2.663(3) 156.5 1_545 yes
O15 HA O3 0.87 1.87 2.686(3) 155.8 . yes

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 -6.9(3) . . . . ?
Cd1 O1 C1 C2 171.74(18) . . . . ?
Cd1 O10 C32 O11 -7.1(3) 2_776 . . . ?
Cd1 O10 C32 C28 172.8(2) 2_776 . . . ?
Cd1 O11 C32 O10 7.0(3) 2_776 . . . ?
Cd1 O11 C32 C28 -172.9(2) 2_776 . . . ?
Cd1 N1 C13 C14 174.0(2) . . . . ?
Cd1 N1 C17 C16 -172.59(18) . . . . ?
Cd2 O3 C8 O4 1.2(3) 2_665 . . . ?
Cd2 O3 C8 C6 -179.2(2) 2_665 . . . ?
Cd2 O4 C8 O3 -1.3(3) 2_665 . . . ?
Cd2 O4 C8 C6 179.2(2) 2_665 . . . ?
Cd2 O8 C25 O9 -5.8(3) . . . . ?
Cd2 O8 C25 C26 172.2(2) . . . . ?
Cd2 O9 C25 O8 6.2(3) . . . . ?
Cd2 O9 C25 C26 -171.9(2) . . . . ?
Cd2 N4 C23 C22 -174.6(2) . . . . ?
Cd2 N4 C24 C20 173.97(19) . . . . ?
O1 C1 C2 C3 -2.4(4) . . . . ?
O1 C1 C2 C7 178.9(3) . . . . ?
O2 C1 C2 C3 176.2(3) . . . . ?
O2 C1 C2 C7 -2.5(4) . . . . ?
O5 C4 C5 C6 -178.4(3) . . . . ?
O5 C9 C10 C11 177.6(3) . . . . ?
O8 C25 C26 C27 4.0(4) . . . . ?
O8 C25 C26 C31 -175.3(3) . . . . ?
O9 C25 C26 C27 -178.0(3) . . . . ?
O9 C25 C26 C31 2.7(4) . . . . ?
O12 C30 C31 C26 -177.8(3) . . . . ?
O12 C33 C34 C35 172.7(2) . . . . ?
N1 C13 C14 C15 -1.4(4) . . . . ?
N2 N3 C19 C20 -177.0(2) . . . . ?
N3 N2 C18 C16 -178.4(2) . . . . ?
N3 C19 C20 C21 -0.8(4) . . . . ?
N3 C19 C20 C24 177.5(3) . . . . ?
C1 C2 C3 C4 -178.4(3) . . . . ?
C1 C2 C7 C6 177.7(2) . . . . ?
C2 C3 C4 O5 178.8(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 O5 C9 C10 -179.1(3) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C4 C5 C6 C8 178.0(3) . . . . ?
C5 C6 C7 C2 1.4(4) . . . . ?
C5 C6 C8 O3 172.6(3) . . . . ?
C5 C6 C8 O4 -7.9(4) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C7 C6 C8 O3 -8.1(4) . . . . ?
C7 C6 C8 O4 171.5(2) . . . . ?
C8 C6 C7 C2 -177.9(2) . . . . ?
C9 O5 C4 C3 -8.7(4) . . . . ?
C9 O5 C4 C5 170.3(3) . . . . ?
C9 C10 C11 C12 70.2(4) . . . . ?
C13 N1 C17 C16 1.7(4) . . . . ?
C13 C14 C15 C16 2.0(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C14 C15 C16 C18 178.4(3) . . . . ?
C15 C16 C17 N1 -1.0(4) . . . . ?
C15 C16 C18 N2 0.6(4) . . . . ?
C17 N1 C13 C14 -0.5(4) . . . . ?
C17 C16 C18 N2 180.0(3) . . . . ?
C18 N2 N3 C19 -176.0(3) . . . . ?
C18 C16 C17 N1 179.7(2) . . . . ?
C19 C20 C21 C22 179.0(3) . . . . ?
C19 C20 C24 N4 -177.7(2) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C21 C20 C24 N4 0.6(4) . . . . ?
C21 C22 C23 N4 1.1(4) . . . . ?
C23 N4 C24 C20 -1.1(4) . . . . ?
C24 N4 C23 C22 0.2(4) . . . . ?
C24 C20 C21 C22 0.7(4) . . . . ?
C25 C26 C27 C28 -179.3(2) . . . . ?
C25 C26 C31 C30 178.2(2) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C26 C27 C28 C32 -177.9(2) . . . . ?
C27 C26 C31 C30 -1.1(4) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C27 C28 C32 O10 -1.1(4) . . . . ?
C27 C28 C32 O11 178.8(2) . . . . ?
C28 C29 C30 O12 178.9(3) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C28 C32 O10 179.9(3) . . . . ?
C29 C28 C32 O11 -0.2(4) . . . . ?
C29 C30 C31 C26 1.2(4) . . . . ?
C30 O12 C33 C34 -82.7(3) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?
C32 C28 C29 C30 178.1(3) . . . . ?
C33 O12 C30 C29 -173.0(3) . . . . ?
C33 O12 C30 C31 6.1(4) . . . . ?
C33 C34 C35 C36 63.0(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
