# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1963712'
loop_
_audit_author_name
_audit_author_address
xiao
;North China University of Science and Technology
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H30 Cd N4 O4'
_chemical_formula_weight         659.01

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.369(6)
_cell_length_b                   13.041(7)
_cell_length_c                   18.032(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.795(6)
_cell_angle_gamma                90
_cell_volume                     2672(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8812
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      20.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15550
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6087
_reflns_number_gt                5344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0436P)²+0.5327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6087
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.39647(2) 0.58982(2) 0.44270(2) 0.02063(6) Uani 1 1 d . . . . .
O1 O 0.41909(14) 0.70943(13) 0.53620(8) 0.0391(4) Uani 1 1 d . . . . .
O4 O 0.76159(14) 0.80086(13) 0.88182(8) 0.0370(4) Uani 1 1 d . . . . .
O3 O 0.81448(15) 0.93360(13) 0.81752(9) 0.0371(4) Uani 1 1 d . . . . .
O2 O 0.51383(15) 0.57332(13) 0.57326(10) 0.0396(4) Uani 1 1 d . . . . .
N2 N 0.13912(14) 0.46875(14) 0.59828(9) 0.0265(4) Uani 1 1 d . . . . .
N4 N 0.43943(14) 0.35084(14) 0.61925(9) 0.0286(4) Uani 1 1 d . . . . .
N3 N 0.31273(15) 0.36129(16) 0.71081(9) 0.0315(4) Uani 1 1 d . . . . .
N1 N 0.25420(14) 0.50269(14) 0.50379(9) 0.0265(4) Uani 1 1 d . . . . .
C32 C 0.48833(16) 0.66552(16) 0.58048(10) 0.0235(4) Uani 1 1 d . . . . .
C26 C 0.67689(16) 0.81531(15) 0.76146(10) 0.0209(4) Uani 1 1 d . . . . .
C33 C 0.75602(16) 0.85353(16) 0.82441(11) 0.0248(4) Uani 1 1 d . . . . .
C31 C 0.62484(16) 0.87884(16) 0.70512(10) 0.0210(4) Uani 1 1 d . . . . .
C30 C 0.55213(16) 0.83305(15) 0.64818(10) 0.0203(4) Uani 1 1 d . . . . .
C27 C 0.65731(17) 0.71204(16) 0.75937(10) 0.0248(4) Uani 1 1 d . . . . .
H27 H 0.686041 0.671268 0.798181 0.030 Uiso 1 1 calc R U . . .
C28 C 0.59526(17) 0.66659(16) 0.70035(10) 0.0243(4) Uani 1 1 d . . . . .
H28 H 0.588760 0.595535 0.698765 0.029 Uiso 1 1 calc R U . . .
C29 C 0.54364(15) 0.72335(15) 0.64468(10) 0.0205(4) Uani 1 1 d . . . . .
C22 C 0.49426(18) 0.89932(16) 0.59649(11) 0.0262(4) Uani 1 1 d . . . . .
H22 H 0.443548 0.871722 0.560269 0.031 Uiso 1 1 calc R U . . .
C7 C 0.09701(18) 0.40993(15) 0.53945(12) 0.0251(4) Uani 1 1 d . . . . .
C13 C 0.41170(19) 0.39794(18) 0.68013(12) 0.0316(5) Uani 1 1 d . . . . .
H13 H 0.455705 0.451627 0.700572 0.038 Uiso 1 1 calc R U . . .
C2 C 0.17078(17) 0.43039(16) 0.48128(11) 0.0248(4) Uani 1 1 d . . . . .
C14 C 0.35125(16) 0.27809(16) 0.60788(11) 0.0262(4) Uani 1 1 d . . . . .
C19 C 0.27241(18) 0.28302(17) 0.66548(11) 0.0294(4) Uani 1 1 d . . . . .
C3 C 0.15391(19) 0.37996(18) 0.41430(12) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.204213 0.391546 0.375482 0.035 Uiso 1 1 calc R U . . .
C1 C 0.23103(18) 0.52279(17) 0.57280(11) 0.0287(4) Uani 1 1 d . . . . .
H1 H 0.273666 0.569758 0.601646 0.034 Uiso 1 1 calc R U . . .
C4 C 0.06136(19) 0.31228(18) 0.40604(12) 0.0329(5) Uani 1 1 d . . . . .
C6 C 0.00225(18) 0.34437(17) 0.53160(12) 0.0297(4) Uani 1 1 d . . . . .
H6 H -0.047734 0.333424 0.570680 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5114(2) 1.00202(17) 0.59885(11) 0.0317(5) Uani 1 1 d . . . . .
H23 H 0.472164 1.043671 0.564290 0.038 Uiso 1 1 calc R U . . .
C15 C 0.32946(18) 0.20973(17) 0.55027(12) 0.0309(5) Uani 1 1 d . . . . .
H15 H 0.380353 0.206084 0.510973 0.037 Uiso 1 1 calc R U . . .
C18 C 0.17502(18) 0.21957(18) 0.66856(12) 0.0334(5) Uani 1 1 d . . . . .
H18 H 0.124435 0.223371 0.708013 0.040 Uiso 1 1 calc R U . . .
C25 C 0.64036(19) 0.98689(16) 0.70440(11) 0.0288(4) Uani 1 1 d . . . . .
H25 H 0.688501 1.017376 0.740755 0.035 Uiso 1 1 calc R U . . .
C5 C -0.01662(18) 0.29569(17) 0.46486(13) 0.0323(5) Uani 1 1 d . . . . .
C24 C 0.5868(2) 1.04642(17) 0.65214(12) 0.0334(5) Uani 1 1 d . . . . .
H24 H 0.600226 1.116757 0.651734 0.040 Uiso 1 1 calc R U . . .
C17 C 0.15517(18) 0.15116(18) 0.61206(13) 0.0341(5) Uani 1 1 d . . . . .
C16 C 0.23184(19) 0.14717(17) 0.55160(13) 0.0328(5) Uani 1 1 d . . . . .
C10 C 0.08648(19) 0.4757(2) 0.67132(12) 0.0340(5) Uani 1 1 d . . . . .
H10A H 0.049473 0.410585 0.682161 0.041 Uiso 1 1 calc R U . . .
H10B H 0.025190 0.527433 0.669118 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1724(2) 0.5019(2) 0.73456(12) 0.0391(5) Uani 1 1 d . . . . .
H11A H 0.226504 0.553485 0.717228 0.047 Uiso 1 1 calc R U . . .
H11B H 0.128617 0.532327 0.774283 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2437(2) 0.4133(2) 0.76631(13) 0.0392(6) Uani 1 1 d . . . . .
H12A H 0.296311 0.438734 0.805502 0.047 Uiso 1 1 calc R U . . .
H12B H 0.190780 0.364266 0.788163 0.047 Uiso 1 1 calc R U . . .
C9 C -0.1206(2) 0.2258(2) 0.45456(16) 0.0468(6) Uani 1 1 d . . . . .
H9A H -0.168742 0.248844 0.413163 0.070 Uiso 1 1 calc R U . . .
H9B H -0.165900 0.226392 0.498608 0.070 Uiso 1 1 calc R U . . .
H9C H -0.093763 0.157285 0.445318 0.070 Uiso 1 1 calc R U . . .
C21 C 0.0475(2) 0.0837(2) 0.61301(18) 0.0474(7) Uani 1 1 d . . . . .
H21A H 0.015449 0.084802 0.661628 0.071 Uiso 1 1 calc R U . . .
H21B H 0.068766 0.014753 0.600530 0.071 Uiso 1 1 calc R U . . .
H21C H -0.010269 0.108690 0.577472 0.071 Uiso 1 1 calc R U . . .
C8 C 0.0429(2) 0.2569(2) 0.33322(14) 0.0502(7) Uani 1 1 d . . . . .
H8A H 0.101486 0.278436 0.299345 0.075 Uiso 1 1 calc R U . . .
H8B H -0.033944 0.272615 0.312712 0.075 Uiso 1 1 calc R U . . .
H8C H 0.049349 0.184296 0.341248 0.075 Uiso 1 1 calc R U . . .
C20 C 0.2063(3) 0.0759(2) 0.48786(17) 0.0498(7) Uani 1 1 d . . . . .
H20A H 0.260322 0.089120 0.449117 0.075 Uiso 1 1 calc R U . . .
H20B H 0.127225 0.086581 0.469300 0.075 Uiso 1 1 calc R U . . .
H20C H 0.215134 0.006212 0.504366 0.075 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 2.2874(18) . ?
Cd1 O1 2.3053(18) . ?
Cd1 N4 2.3362(19) 3_666 ?
Cd1 O4 2.3417(17) 4_575 ?
Cd1 O2 2.381(2) 3_666 ?
Cd1 O3 2.434(2) 4_575 ?
Cd1 C33 2.726(2) 4_575 ?
O1 C32 1.243(2) . ?
O4 C33 1.242(3) . ?
O3 C33 1.246(3) . ?
O2 C32 1.245(3) . ?
N2 C1 1.353(3) . ?
N2 C7 1.383(3) . ?
N2 C10 1.466(3) . ?
N4 C13 1.305(3) . ?
N4 C14 1.391(3) . ?
N3 C13 1.356(3) . ?
N3 C19 1.377(3) . ?
N3 C12 1.459(3) . ?
N1 C1 1.307(3) . ?
N1 C2 1.389(3) . ?
C32 C29 1.503(3) . ?
C26 C27 1.365(3) . ?
C26 C31 1.425(3) . ?
C26 C33 1.511(3) . ?
C31 C25 1.420(3) . ?
C31 C30 1.429(3) . ?
C30 C22 1.418(3) . ?
C30 C29 1.435(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(3) . ?
C28 H28 0.9300 . ?
C22 C23 1.354(3) . ?
C22 H22 0.9300 . ?
C7 C6 1.379(3) . ?
C7 C2 1.389(3) . ?
C13 H13 0.9300 . ?
C2 C3 1.383(3) . ?
C14 C15 1.385(3) . ?
C14 C19 1.395(3) . ?
C19 C18 1.385(3) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9300 . ?
C1 H1 0.9300 . ?
C4 C5 1.420(3) . ?
C4 C8 1.508(3) . ?
C6 C5 1.372(3) . ?
C6 H6 0.9300 . ?
C23 C24 1.394(3) . ?
C23 H23 0.9300 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9300 . ?
C18 C17 1.368(3) . ?
C18 H18 0.9300 . ?
C25 C24 1.351(3) . ?
C25 H25 0.9300 . ?
C5 C9 1.500(3) . ?
C24 H24 0.9300 . ?
C17 C16 1.418(3) . ?
C17 C21 1.508(3) . ?
C16 C20 1.500(3) . ?
C10 C11 1.517(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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 O1 92.77(7) . . ?
N1 Cd1 N4 169.15(6) . 3_666 ?
O1 Cd1 N4 93.05(7) . 3_666 ?
N1 Cd1 O4 93.77(7) . 4_575 ?
O1 Cd1 O4 89.27(7) . 4_575 ?
N4 Cd1 O4 95.46(7) 3_666 4_575 ?
N1 Cd1 O2 85.77(7) . 3_666 ?
O1 Cd1 O2 130.90(6) . 3_666 ?
N4 Cd1 O2 83.49(7) 3_666 3_666 ?
O4 Cd1 O2 139.83(6) 4_575 3_666 ?
N1 Cd1 O3 97.37(7) . 4_575 ?
O1 Cd1 O3 142.54(6) . 4_575 ?
N4 Cd1 O3 83.48(7) 3_666 4_575 ?
O4 Cd1 O3 54.24(6) 4_575 4_575 ?
O2 Cd1 O3 85.92(6) 3_666 4_575 ?
N1 Cd1 C33 96.07(7) . 4_575 ?
O1 Cd1 C33 115.98(7) . 4_575 ?
N4 Cd1 C33 89.60(7) 3_666 4_575 ?
O4 Cd1 C33 27.04(6) 4_575 4_575 ?
O2 Cd1 C33 112.97(6) 3_666 4_575 ?
O3 Cd1 C33 27.20(6) 4_575 4_575 ?
C32 O1 Cd1 102.23(14) . . ?
C33 O4 Cd1 93.99(13) . 4_676 ?
C33 O3 Cd1 89.56(12) . 4_676 ?
C32 O2 Cd1 167.97(15) . 3_666 ?
C1 N2 C7 106.32(17) . . ?
C1 N2 C10 127.91(19) . . ?
C7 N2 C10 125.60(18) . . ?
C13 N4 C14 104.66(17) . . ?
C13 N4 Cd1 117.64(15) . 3_666 ?
C14 N4 Cd1 137.57(14) . 3_666 ?
C13 N3 C19 106.50(18) . . ?
C13 N3 C12 126.0(2) . . ?
C19 N3 C12 125.15(19) . . ?
C1 N1 C2 104.97(16) . . ?
C1 N1 Cd1 121.72(14) . . ?
C2 N1 Cd1 133.09(13) . . ?
O1 C32 O2 121.51(19) . . ?
O1 C32 C29 120.31(19) . . ?
O2 C32 C29 118.17(18) . . ?
C27 C26 C31 119.35(17) . . ?
C27 C26 C33 116.03(17) . . ?
C31 C26 C33 124.61(18) . . ?
O4 C33 O3 122.20(18) . . ?
O4 C33 C26 117.21(19) . . ?
O3 C33 C26 120.57(18) . . ?
O4 C33 Cd1 58.97(11) . 4_676 ?
O3 C33 Cd1 63.24(11) . 4_676 ?
C26 C33 Cd1 176.13(15) . 4_676 ?
C25 C31 C30 118.52(17) . . ?
C25 C31 C26 122.31(17) . . ?
C30 C31 C26 119.16(18) . . ?
C22 C30 C31 117.63(18) . . ?
C22 C30 C29 123.34(17) . . ?
C31 C30 C29 119.01(17) . . ?
C26 C27 C28 121.31(18) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 121.85(19) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 118.78(17) . . ?
C28 C29 C32 117.01(18) . . ?
C30 C29 C32 124.06(17) . . ?
C23 C22 C30 121.27(19) . . ?
C23 C22 H22 119.4 . . ?
C30 C22 H22 119.4 . . ?
C6 C7 N2 132.3(2) . . ?
C6 C7 C2 122.0(2) . . ?
N2 C7 C2 105.67(18) . . ?
N4 C13 N3 113.7(2) . . ?
N4 C13 H13 123.1 . . ?
N3 C13 H13 123.1 . . ?
C3 C2 N1 130.74(19) . . ?
C3 C2 C7 119.8(2) . . ?
N1 C2 C7 109.42(18) . . ?
C15 C14 N4 131.36(18) . . ?
C15 C14 C19 118.96(19) . . ?
N4 C14 C19 109.62(18) . . ?
N3 C19 C18 132.1(2) . . ?
N3 C19 C14 105.46(18) . . ?
C18 C19 C14 122.4(2) . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
N1 C1 N2 113.58(19) . . ?
N1 C1 H1 123.2 . . ?
N2 C1 H1 123.2 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 C8 119.1(2) . . ?
C5 C4 C8 120.3(2) . . ?
C5 C6 C7 118.49(19) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C18 C19 118.3(2) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C24 C25 C31 121.54(19) . . ?
C24 C25 H25 119.2 . . ?
C31 C25 H25 119.2 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 C9 119.4(2) . . ?
C4 C5 C9 120.5(2) . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 C21 119.2(2) . . ?
C16 C17 C21 120.4(2) . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 C20 119.4(2) . . ?
C17 C16 C20 120.2(2) . . ?
N2 C10 C11 114.69(18) . . ?
N2 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 115.9(2) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N3 C12 C11 112.88(19) . . ?
N3 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1963716'
loop_
_audit_author_name
_audit_author_address
xiao
;North China University of Science and Technology
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H27 Cd N5 O6'
_chemical_formula_weight         653.95

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'

_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                   10.578(4)
_cell_length_b                   10.841(5)
_cell_length_c                   11.676(5)
_cell_angle_alpha                100.906(6)
_cell_angle_beta                 100.575(6)
_cell_angle_gamma                91.284(6)
_cell_volume                     1290.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3641
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      21.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8612
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7834
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.810
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5671
_reflns_number_gt                3815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5671
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1795
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.33700(5) 0.93625(4) 0.57224(4) 0.0317(2) Uani 1 1 d . . . . .
O5 O 0.5566(6) 0.4748(5) 0.3218(5) 0.0515(15) Uani 1 1 d . . . . .
O3 O 0.4151(6) 0.1025(5) 0.4759(5) 0.0502(15) Uani 1 1 d . . . . .
N2 N 0.6550(5) 1.1032(5) 0.8598(5) 0.0315(13) Uani 1 1 d . . . . .
O4 O 0.2340(6) 0.1110(5) 0.5354(5) 0.0560(16) Uani 1 1 d . . . . .
N1 N 0.4826(6) 0.9983(5) 0.7416(5) 0.0336(13) Uani 1 1 d . . . . .
O1 O 0.3353(5) 0.7431(4) 0.4831(6) 0.0546(16) Uani 1 1 d . . . . .
N3 N 0.9758(6) 0.9728(6) 0.7186(5) 0.0365(14) Uani 1 1 d . . . . .
N4 N 1.1510(5) 0.9063(5) 0.6490(5) 0.0354(14) Uani 1 1 d . . . . .
N5 N 0.4506(7) 0.5154(6) 0.3196(6) 0.0398(15) Uani 1 1 d . . . . .
O6 O 0.4113(7) 0.5985(6) 0.2655(6) 0.072(2) Uani 1 1 d . . . . .
C24 C 0.3815(6) 0.3431(6) 0.4070(6) 0.0276(14) Uani 1 1 d . . . . .
H24 H 0.450953 0.300287 0.384538 0.033 Uiso 1 1 calc R U . . .
C25 C 0.2975(6) 0.2883(5) 0.4624(6) 0.0270(14) Uani 1 1 d . . . . .
C11 C 0.8911(7) 1.1216(7) 0.8703(6) 0.0367(17) Uani 1 1 d . . . . .
H11A H 0.964530 1.181679 0.886343 0.044 Uiso 1 1 calc R U . . .
H11B H 0.909124 1.062858 0.923592 0.044 Uiso 1 1 calc R U . . .
O2 O 0.1450(7) 0.7032(6) 0.3638(7) 0.080(2) Uani 1 1 d . . . . .
C7 C 0.5283(6) 0.9331(6) 0.8328(6) 0.0291(14) Uani 1 1 d . . . . .
C29 C 0.3205(7) 0.1588(6) 0.4923(6) 0.0319(16) Uani 1 1 d . . . . .
C23 C 0.3609(6) 0.4637(6) 0.3850(6) 0.0279(14) Uani 1 1 d . . . . .
C2 C 0.6369(7) 0.9969(6) 0.9056(6) 0.0309(15) Uani 1 1 d . . . . .
C1 C 0.5610(7) 1.0974(7) 0.7631(7) 0.0343(16) Uani 1 1 d . . . . .
H1 H 0.553155 1.158494 0.716496 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9990(6) 0.8547(6) 0.7491(6) 0.0301(15) Uani 1 1 d . . . . .
C22 C 0.2615(7) 0.5325(6) 0.4189(6) 0.0319(16) Uani 1 1 d . . . . .
C16 C 1.0860(7) 0.6246(6) 0.7799(6) 0.0339(16) Uani 1 1 d . . . . .
C17 C 0.9755(7) 0.6701(7) 0.8223(6) 0.0342(16) Uani 1 1 d . . . . .
C15 C 1.1525(7) 0.6984(6) 0.7209(6) 0.0336(16) Uani 1 1 d . . . . .
H15 H 1.225176 0.669841 0.692194 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6982(7) 0.9516(7) 1.0021(6) 0.0349(16) Uani 1 1 d . . . . .
H3 H 0.767703 0.998258 1.053776 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8721(7) 1.0503(7) 0.7420(7) 0.0369(17) Uani 1 1 d . . . . .
H12A H 0.792703 0.997803 0.723864 0.044 Uiso 1 1 calc R U . . .
H12B H 0.862885 1.110445 0.689660 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1746(7) 0.4710(6) 0.4691(7) 0.0360(17) Uani 1 1 d . . . . .
H27 H 0.102818 0.511991 0.488458 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1920(7) 0.3518(6) 0.4909(7) 0.0357(16) Uani 1 1 d . . . . .
H26 H 0.132584 0.313605 0.524816 0.043 Uiso 1 1 calc R U . . .
C14 C 1.1072(7) 0.8156(6) 0.7061(6) 0.0322(16) Uani 1 1 d . . . . .
C6 C 0.4807(8) 0.8193(6) 0.8532(6) 0.0370(17) Uani 1 1 d . . . . .
H6 H 0.406894 0.777095 0.804524 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2442(7) 0.6712(6) 0.4176(7) 0.0379(18) Uani 1 1 d . . . . .
C4 C 0.6578(7) 0.8383(7) 1.0225(6) 0.0344(16) Uani 1 1 d . . . . .
C10 C 0.7710(7) 1.1913(7) 0.8939(7) 0.0396(18) Uani 1 1 d . . . . .
H10A H 0.782415 1.229442 0.977533 0.047 Uiso 1 1 calc R U . . .
H10B H 0.759469 1.257892 0.848570 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9316(7) 0.7846(7) 0.8083(6) 0.0342(16) Uani 1 1 d . . . . .
H18 H 0.859441 0.814321 0.837159 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5458(7) 0.7710(7) 0.9474(6) 0.0356(16) Uani 1 1 d . . . . .
C13 C 1.0686(7) 0.9965(7) 0.6586(7) 0.0394(18) Uani 1 1 d . . . . .
H13 H 1.074097 1.068748 0.627192 0.047 Uiso 1 1 calc R U . . .
C20 C 1.1345(8) 0.4992(7) 0.7955(7) 0.047(2) Uani 1 1 d . . . . .
H20A H 1.159715 0.498678 0.878645 0.071 Uiso 1 1 calc R U . . .
H20B H 1.207393 0.483598 0.757570 0.071 Uiso 1 1 calc R U . . .
H20C H 1.067527 0.434731 0.760140 0.071 Uiso 1 1 calc R U . . .
C8 C 0.7281(8) 0.7853(8) 1.1261(7) 0.048(2) Uani 1 1 d . . . . .
H8A H 0.770732 0.712117 1.096663 0.073 Uiso 1 1 calc R U . . .
H8B H 0.667402 0.762740 1.171598 0.073 Uiso 1 1 calc R U . . .
H8C H 0.790708 0.847670 1.175727 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4951(9) 0.6481(7) 0.9690(8) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.475239 0.660509 1.047190 0.083 Uiso 1 1 calc R U . . .
H9B H 0.559269 0.587250 0.962422 0.083 Uiso 1 1 calc R U . . .
H9C H 0.418608 0.618259 0.911068 0.083 Uiso 1 1 calc R U . . .
C21 C 0.9010(8) 0.5881(8) 0.8833(7) 0.050(2) Uani 1 1 d . . . . .
H21A H 0.882692 0.505614 0.834459 0.074 Uiso 1 1 calc R U . . .
H21B H 0.821685 0.625286 0.895025 0.074 Uiso 1 1 calc R U . . .
H21C H 0.951833 0.581886 0.958883 0.074 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 2.153(5) . ?
Cd1 N1 2.251(6) . ?
Cd1 O4 2.278(5) 1_565 ?
Cd1 N4 2.347(6) 1_455 ?
Cd1 O3 2.497(5) 1_565 ?
Cd1 C29 2.745(6) 1_565 ?
O5 N5 1.212(8) . ?
O3 C29 1.210(9) . ?
N2 C1 1.351(9) . ?
N2 C2 1.383(8) . ?
N2 C10 1.483(8) . ?
O4 C29 1.268(8) . ?
N1 C1 1.299(8) . ?
N1 C7 1.407(8) . ?
O1 C28 1.261(9) . ?
N3 C13 1.353(9) . ?
N3 C19 1.408(8) . ?
N3 C12 1.432(10) . ?
N4 C13 1.328(10) . ?
N4 C14 1.403(8) . ?
N5 O6 1.233(8) . ?
N5 C23 1.484(9) . ?
C24 C25 1.376(9) . ?
C24 C23 1.393(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(10) . ?
C25 C29 1.523(8) . ?
C11 C12 1.525(10) . ?
C11 C10 1.534(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O2 C28 1.214(9) . ?
C7 C2 1.380(9) . ?
C7 C6 1.400(9) . ?
C23 C22 1.376(10) . ?
C2 C3 1.373(9) . ?
C1 H1 0.9300 . ?
C19 C14 1.377(10) . ?
C19 C18 1.385(9) . ?
C22 C27 1.397(9) . ?
C22 C28 1.521(9) . ?
C16 C15 1.404(9) . ?
C16 C17 1.414(10) . ?
C16 C20 1.495(10) . ?
C17 C18 1.363(10) . ?
C17 C21 1.528(9) . ?
C15 C14 1.397(10) . ?
C15 H15 0.9300 . ?
C3 C4 1.370(9) . ?
C3 H3 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C27 C26 1.373(9) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C6 C5 1.383(9) . ?
C6 H6 0.9300 . ?
C4 C5 1.429(10) . ?
C4 C8 1.515(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C18 H18 0.9300 . ?
C5 C9 1.507(9) . ?
C13 H13 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O1 Cd1 N1 117.1(2) . . ?
O1 Cd1 O4 136.5(2) . 1_565 ?
N1 Cd1 O4 106.3(2) . 1_565 ?
O1 Cd1 N4 94.4(2) . 1_455 ?
N1 Cd1 N4 100.5(2) . 1_455 ?
O4 Cd1 N4 80.4(2) 1_565 1_455 ?
O1 Cd1 O3 117.9(2) . 1_565 ?
N1 Cd1 O3 93.3(2) . 1_565 ?
O4 Cd1 O3 53.35(19) 1_565 1_565 ?
N4 Cd1 O3 133.71(19) 1_455 1_565 ?
O1 Cd1 C29 132.8(2) . 1_565 ?
N1 Cd1 C29 99.6(2) . 1_565 ?
O4 Cd1 C29 27.3(2) 1_565 1_565 ?
N4 Cd1 C29 107.6(2) 1_455 1_565 ?
O3 Cd1 C29 26.1(2) 1_565 1_565 ?
C29 O3 Cd1 88.4(4) . 1_545 ?
C1 N2 C2 107.1(5) . . ?
C1 N2 C10 125.8(6) . . ?
C2 N2 C10 125.9(6) . . ?
C29 O4 Cd1 97.3(5) . 1_545 ?
C1 N1 C7 104.5(6) . . ?
C1 N1 Cd1 124.2(5) . . ?
C7 N1 Cd1 130.2(4) . . ?
C28 O1 Cd1 130.3(5) . . ?
C13 N3 C19 106.2(6) . . ?
C13 N3 C12 126.7(6) . . ?
C19 N3 C12 127.0(6) . . ?
C13 N4 C14 104.9(6) . . ?
C13 N4 Cd1 120.0(4) . 1_655 ?
C14 N4 Cd1 134.5(5) . 1_655 ?
O5 N5 O6 123.8(7) . . ?
O5 N5 C23 119.3(6) . . ?
O6 N5 C23 116.9(7) . . ?
C25 C24 C23 119.1(6) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 C29 120.3(6) . . ?
C26 C25 C29 120.3(6) . . ?
C12 C11 C10 111.2(6) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C2 C7 C6 121.0(6) . . ?
C2 C7 N1 109.8(6) . . ?
C6 C7 N1 129.2(6) . . ?
O3 C29 O4 120.7(6) . . ?
O3 C29 C25 123.0(6) . . ?
O4 C29 C25 116.4(7) . . ?
O3 C29 Cd1 65.4(4) . 1_545 ?
O4 C29 Cd1 55.4(3) . 1_545 ?
C25 C29 Cd1 170.8(5) . 1_545 ?
C22 C23 C24 122.9(6) . . ?
C22 C23 N5 120.4(6) . . ?
C24 C23 N5 116.6(6) . . ?
C3 C2 C7 120.4(6) . . ?
C3 C2 N2 134.4(6) . . ?
C7 C2 N2 105.1(6) . . ?
N1 C1 N2 113.6(6) . . ?
N1 C1 H1 123.2 . . ?
N2 C1 H1 123.2 . . ?
C14 C19 C18 123.6(6) . . ?
C14 C19 N3 106.0(5) . . ?
C18 C19 N3 130.4(7) . . ?
C23 C22 C27 116.1(6) . . ?
C23 C22 C28 126.5(6) . . ?
C27 C22 C28 117.1(7) . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 C20 118.5(7) . . ?
C17 C16 C20 121.9(6) . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 C21 118.7(7) . . ?
C16 C17 C21 119.5(7) . . ?
C14 C15 C16 118.6(7) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
N3 C12 C11 113.4(6) . . ?
N3 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C26 C27 C22 122.0(7) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
C27 C26 C25 120.3(7) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C19 C14 C15 119.2(6) . . ?
C19 C14 N4 109.7(6) . . ?
C15 C14 N4 131.1(7) . . ?
C5 C6 C7 118.6(7) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
O2 C28 O1 126.5(7) . . ?
O2 C28 C22 119.7(7) . . ?
O1 C28 C22 113.6(6) . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 C8 120.7(7) . . ?
C5 C4 C8 119.7(6) . . ?
N2 C10 C11 110.5(6) . . ?
N2 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C17 C18 C19 117.2(7) . . ?
C17 C18 H18 121.4 . . ?
C19 C18 H18 121.4 . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 C9 118.6(7) . . ?
C4 C5 C9 121.4(6) . . ?
N4 C13 N3 113.2(6) . . ?
N4 C13 H13 123.4 . . ?
N3 C13 H13 123.4 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.680
_refine_diff_density_min         -2.480
_refine_diff_density_rms         0.172

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1963715'
loop_
_audit_author_name
_audit_author_address
xiao
;North China University of Science and Technology
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32.70 Cd N4 O5.35'
_chemical_formula_weight         647.30

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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.349(2)
_cell_length_b                   11.096(2)
_cell_length_c                   13.621(3)
_cell_angle_alpha                111.687(3)
_cell_angle_beta                 92.716(3)
_cell_angle_gamma                95.370(3)
_cell_volume                     1441.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3621
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      22.16

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             663
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8812
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8808
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.615
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6355
_reflns_number_gt                5075
_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       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0661P)²+0.1253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6355
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.63674(2) 0.88748(2) 0.39196(2) 0.03748(10) Uani 1 1 d . . . . .
O1 O 0.4654(2) 0.9457(2) 0.32232(19) 0.0478(6) Uani 1 1 d . . . . .
O2 O 0.3530(2) 0.9239(2) 0.45099(19) 0.0444(5) Uani 1 1 d . . . . .
O3 O -0.1379(2) 0.8657(3) 0.3827(2) 0.0570(7) Uani 1 1 d . . . . .
N2 N 0.5055(2) 0.6627(3) 0.5870(2) 0.0398(6) Uani 1 1 d . . . . .
O4 O -0.2175(2) 0.9888(3) 0.3067(2) 0.0564(7) Uani 1 1 d . . . . .
N1 N 0.6095(2) 0.7662(3) 0.4961(2) 0.0380(6) Uani 1 1 d . . . . .
N3 N 0.3738(3) 0.5292(3) 0.8185(2) 0.0427(6) Uani 1 1 d . . . . .
N4 N 0.3976(3) 0.3155(3) 0.7553(2) 0.0435(6) Uani 1 1 d . . . . .
C2 C 0.6358(3) 0.6465(3) 0.5979(3) 0.0386(7) Uani 1 1 d . . . . .
C22 C 0.2396(3) 0.9646(3) 0.3118(2) 0.0332(6) Uani 1 1 d . . . . .
C23 C 0.1181(3) 0.9379(3) 0.3426(2) 0.0358(7) Uani 1 1 d . . . . .
H23 H 0.110636 0.904121 0.395480 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2490(3) 1.0145(3) 0.2324(2) 0.0397(7) Uani 1 1 d . . . . .
H27 H 0.330756 1.031889 0.211609 0.048 Uiso 1 1 calc R U . . .
C24 C 0.0076(3) 0.9616(3) 0.2945(2) 0.0359(7) Uani 1 1 d . . . . .
C6 C 0.8350(3) 0.7161(3) 0.5396(3) 0.0403(7) Uani 1 1 d . . . . .
H6 H 0.879173 0.758386 0.501369 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3612(3) 0.9429(3) 0.3664(3) 0.0382(7) Uani 1 1 d . . . . .
C7 C 0.7004(3) 0.7111(3) 0.5416(2) 0.0368(7) Uani 1 1 d . . . . .
C25 C 0.0198(3) 1.0124(3) 0.2164(3) 0.0407(8) Uani 1 1 d . . . . .
H25 H -0.054553 1.029281 0.185041 0.049 Uiso 1 1 calc R U . . .
C13 C 0.3232(3) 0.4062(4) 0.7559(3) 0.0451(8) Uani 1 1 d . . . . .
H13 H 0.242768 0.387111 0.716609 0.054 Uiso 1 1 calc R U . . .
C19 C 0.4931(3) 0.5186(3) 0.8625(2) 0.0400(7) Uani 1 1 d . . . . .
C26 C 0.1408(3) 1.0390(4) 0.1838(3) 0.0442(8) Uani 1 1 d . . . . .
C14 C 0.5078(3) 0.3866(3) 0.8232(3) 0.0410(7) Uani 1 1 d . . . . .
C1 C 0.4966(3) 0.7359(3) 0.5269(3) 0.0403(7) Uani 1 1 d . . . . .
H1 H 0.418846 0.761992 0.509313 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7012(4) 0.5822(4) 0.6519(3) 0.0481(8) Uani 1 1 d . . . . .
H3 H 0.656211 0.537036 0.687766 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4016(3) 0.6196(4) 0.6392(3) 0.0453(8) Uani 1 1 d . . . . .
H10A H 0.411037 0.531809 0.635140 0.054 Uiso 1 1 calc R U . . .
H10B H 0.318110 0.617264 0.602549 0.054 Uiso 1 1 calc R U . . .
C29 C -0.1243(3) 0.9368(3) 0.3300(3) 0.0413(8) Uani 1 1 d . . . . .
C5 C 0.9015(3) 0.6564(4) 0.5961(3) 0.0468(8) Uani 1 1 d . . . . .
C18 C 0.5892(3) 0.6121(4) 0.9315(3) 0.0462(8) Uani 1 1 d . . . . .
H18 H 0.578021 0.700300 0.957755 0.055 Uiso 1 1 calc R U . . .
C16 C 0.7165(3) 0.4347(4) 0.9208(3) 0.0431(8) Uani 1 1 d . . . . .
C12 C 0.3242(4) 0.6499(4) 0.8196(3) 0.0511(9) Uani 1 1 d . . . . .
H12A H 0.328402 0.712181 0.892078 0.061 Uiso 1 1 calc R U . . .
H12B H 0.233754 0.630340 0.790840 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8085(4) 0.6693(4) 1.0332(3) 0.0576(10) Uani 1 1 d . . . . .
H20A H 0.886112 0.666723 0.996954 0.086 Uiso 1 1 calc R U . . .
H20B H 0.825751 0.648962 1.094858 0.086 Uiso 1 1 calc R U . . .
H20C H 0.781486 0.755089 1.054373 0.086 Uiso 1 1 calc R U . . .
C15 C 0.6190(3) 0.3441(4) 0.8536(3) 0.0434(8) Uani 1 1 d . . . . .
H15 H 0.627977 0.255453 0.829075 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7011(3) 0.5699(4) 0.9596(3) 0.0437(8) Uani 1 1 d . . . . .
C4 C 0.8343(4) 0.5878(4) 0.6506(3) 0.0507(9) Uani 1 1 d . . . . .
C11 C 0.4039(4) 0.7095(4) 0.7543(3) 0.0501(9) Uani 1 1 d . . . . .
H11A H 0.493467 0.731876 0.785230 0.060 Uiso 1 1 calc R U . . .
H11B H 0.370507 0.789645 0.757737 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8389(4) 0.3881(4) 0.9499(3) 0.0600(10) Uani 1 1 d . . . . .
H21A H 0.828704 0.294354 0.922511 0.090 Uiso 1 1 calc R U . . .
H21B H 0.855419 0.421032 1.025680 0.090 Uiso 1 1 calc R U . . .
H21C H 0.910782 0.419168 0.920040 0.090 Uiso 1 1 calc R U . . .
C8 C 1.0491(4) 0.6699(5) 0.6009(3) 0.0640(11) Uani 1 1 d . . . . .
H8A H 1.077578 0.584712 0.572748 0.096 Uiso 1 1 calc R U . . .
H8B H 1.084724 0.714113 0.673190 0.096 Uiso 1 1 calc R U . . .
H8C H 1.078522 0.719319 0.559627 0.096 Uiso 1 1 calc R U . . .
C30 C 0.1542(4) 1.0996(5) 0.1026(3) 0.0695(13) Uani 1 1 d . . . . .
H30A H 0.225007 1.168973 0.126168 0.104 Uiso 1 1 calc R U . . .
H30B H 0.074899 1.134130 0.093163 0.104 Uiso 1 1 calc R U . . .
H30C H 0.171260 1.034690 0.036452 0.104 Uiso 1 1 calc R U . . .
C9 C 0.9080(4) 0.5215(5) 0.7120(4) 0.0787(14) Uani 1 1 d . . . . .
H9A H 0.967106 0.585759 0.766744 0.118 Uiso 1 1 calc R U . . .
H9B H 0.956187 0.458037 0.664484 0.118 Uiso 1 1 calc R U . . .
H9C H 0.847204 0.478758 0.743277 0.118 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 2.229(2) . ?
Cd1 N1 2.298(2) . ?
Cd1 O2 2.366(2) 2_676 ?
Cd1 O4 2.388(2) 1_655 ?
Cd1 N4 2.381(3) 2_666 ?
Cd1 O3 2.372(2) 1_655 ?
Cd1 C29 2.722(3) 1_655 ?
O1 C28 1.262(4) . ?
O2 C28 1.251(4) . ?
O3 C29 1.250(4) . ?
N2 C1 1.355(4) . ?
N2 C2 1.385(4) . ?
N2 C10 1.456(4) . ?
O4 C29 1.256(4) . ?
N1 C1 1.316(4) . ?
N1 C7 1.404(4) . ?
N3 C13 1.352(4) . ?
N3 C19 1.381(4) . ?
N3 C12 1.474(4) . ?
N4 C13 1.321(4) . ?
N4 C14 1.404(4) . ?
C2 C7 1.385(4) . ?
C2 C3 1.392(4) . ?
C22 C27 1.389(4) . ?
C22 C23 1.385(4) . ?
C22 C28 1.515(4) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C27 C26 1.373(4) . ?
C27 H27 0.9300 . ?
C24 C25 1.380(4) . ?
C24 C29 1.505(4) . ?
C6 C5 1.384(5) . ?
C6 C7 1.390(4) . ?
C6 H6 0.9300 . ?
C25 C26 1.390(4) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C19 C18 1.395(5) . ?
C19 C14 1.387(5) . ?
C26 C30 1.497(5) . ?
C14 C15 1.385(5) . ?
C1 H1 0.9300 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9300 . ?
C10 C11 1.513(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 C4 1.408(6) . ?
C5 C8 1.517(5) . ?
C18 C17 1.378(5) . ?
C18 H18 0.9300 . ?
C16 C15 1.381(5) . ?
C16 C17 1.422(5) . ?
C16 C21 1.502(5) . ?
C12 C11 1.520(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C20 C17 1.518(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15 0.9300 . ?
C4 C9 1.523(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
O1 Cd1 N1 120.82(9) . . ?
O1 Cd1 O2 91.27(8) . 2_676 ?
N1 Cd1 O2 87.42(9) . 2_676 ?
O1 Cd1 O4 91.18(9) . 1_655 ?
N1 Cd1 O4 147.94(9) . 1_655 ?
O2 Cd1 O4 94.20(9) 2_676 1_655 ?
O1 Cd1 N4 87.51(9) . 2_666 ?
N1 Cd1 N4 86.22(10) . 2_666 ?
O2 Cd1 N4 171.77(8) 2_676 2_666 ?
O4 Cd1 N4 93.96(10) 1_655 2_666 ?
O1 Cd1 O3 144.68(9) . 1_655 ?
N1 Cd1 O3 93.35(9) . 1_655 ?
O2 Cd1 O3 99.54(9) 2_676 1_655 ?
O4 Cd1 O3 54.77(8) 1_655 1_655 ?
N4 Cd1 O3 86.06(10) 2_666 1_655 ?
O1 Cd1 C29 118.10(9) . 1_655 ?
N1 Cd1 C29 120.63(10) . 1_655 ?
O2 Cd1 C29 98.15(9) 2_676 1_655 ?
O4 Cd1 C29 27.46(9) 1_655 1_655 ?
N4 Cd1 C29 89.60(10) 2_666 1_655 ?
O3 Cd1 C29 27.31(9) 1_655 1_655 ?
C28 O1 Cd1 115.9(2) . . ?
C28 O2 Cd1 116.3(2) . 2_676 ?
C29 O3 Cd1 92.2(2) . 1_455 ?
C1 N2 C2 106.8(3) . . ?
C1 N2 C10 127.1(3) . . ?
C2 N2 C10 125.8(3) . . ?
C29 O4 Cd1 91.3(2) . 1_455 ?
C1 N1 C7 105.2(2) . . ?
C1 N1 Cd1 124.0(2) . . ?
C7 N1 Cd1 130.8(2) . . ?
C13 N3 C19 106.0(3) . . ?
C13 N3 C12 125.7(3) . . ?
C19 N3 C12 127.0(3) . . ?
C13 N4 C14 103.7(3) . . ?
C13 N4 Cd1 117.6(2) . 2_666 ?
C14 N4 Cd1 133.3(2) . 2_666 ?
C7 C2 N2 106.1(3) . . ?
C7 C2 C3 122.0(3) . . ?
N2 C2 C3 131.9(3) . . ?
C27 C22 C23 119.3(3) . . ?
C27 C22 C28 120.5(3) . . ?
C23 C22 C28 120.2(3) . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C27 C26 121.7(3) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 C29 120.1(3) . . ?
C25 C24 C29 120.3(3) . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
O1 C28 O2 124.3(3) . . ?
O1 C28 C22 116.7(3) . . ?
O2 C28 C22 119.0(3) . . ?
C2 C7 N1 109.0(3) . . ?
C2 C7 C6 120.2(3) . . ?
N1 C7 C6 130.8(3) . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
N4 C13 N3 114.3(3) . . ?
N4 C13 H13 122.8 . . ?
N3 C13 H13 122.8 . . ?
C18 C19 N3 131.9(3) . . ?
C18 C19 C14 121.7(3) . . ?
N3 C19 C14 106.3(3) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C30 120.6(3) . . ?
C25 C26 C30 121.3(3) . . ?
N4 C14 C15 130.3(3) . . ?
N4 C14 C19 109.6(3) . . ?
C15 C14 C19 120.2(3) . . ?
N1 C1 N2 112.9(3) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
N2 C10 C11 111.5(3) . . ?
N2 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O3 C29 O4 121.8(3) . . ?
O3 C29 C24 119.1(3) . . ?
O4 C29 C24 119.1(3) . . ?
O3 C29 Cd1 60.53(17) . 1_455 ?
O4 C29 Cd1 61.26(16) . 1_455 ?
C24 C29 Cd1 179.0(3) . 1_455 ?
C6 C5 C4 121.0(3) . . ?
C6 C5 C8 118.5(3) . . ?
C4 C5 C8 120.5(3) . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 C21 118.9(3) . . ?
C17 C16 C21 121.1(3) . . ?
N3 C12 C11 110.7(3) . . ?
N3 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C15 C14 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 C20 119.4(3) . . ?
C16 C17 C20 119.9(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 C9 118.6(3) . . ?
C5 C4 C9 120.7(3) . . ?
C12 C11 C10 113.3(3) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_refine_diff_density_max         0.576
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.081


