# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1905910'
loop_
_audit_author_name
_audit_author_address
yang
;North China University of Science and Technology
China
;
_audit_update_record             
;
2019-03-27 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H28 Cd2 N4 O8'
_chemical_formula_weight         941.48

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      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                   20.5773(13)
_cell_length_b                   7.6357(5)
_cell_length_c                   20.5774(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.06(1)
_cell_angle_gamma                90
_cell_volume                     3225.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11366
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      23.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7312
_exptl_absorpt_correction_T_max  0.7836
_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            57441
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.281
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7972
_reflns_number_gt                7915
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+2.2685P] 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         7972
_refine_ls_number_parameters     516
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0211
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.76138(2) 0.51455(2) 0.28302(2) 0.01751(4) Uani 1 1 d . . . . .
Cd2 Cd 0.21012(2) 0.53033(2) 0.24720(2) 0.01892(4) Uani 1 1 d . . . . .
O1 O 0.65960(8) 0.6281(3) 0.28485(10) 0.0322(4) Uani 1 1 d . . . . .
O2 O 0.64160(8) 0.8554(3) 0.21794(10) 0.0301(4) Uani 1 1 d . . . . .
O3 O 0.30386(8) 0.7536(3) 0.20954(8) 0.0250(4) Uani 1 1 d . . . . .
O4 O 0.31673(10) 0.4902(2) 0.25304(12) 0.0304(4) Uani 1 1 d . . . . .
O5 O 0.21274(9) 0.6580(2) 0.34744(8) 0.0264(4) Uani 1 1 d . . . . .
O6 O 0.29202(9) 0.8586(3) 0.34861(8) 0.0309(4) Uani 1 1 d . . . . .
O7 O 0.23806(12) 1.0153(3) 0.67468(10) 0.0322(5) Uani 1 1 d . . . . .
O8 O 0.28297(7) 0.7571(2) 0.69497(7) 0.0217(3) Uani 1 1 d . . . . .
N1 N 0.79843(10) 0.5977(3) 0.38331(9) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.10961(9) 0.5898(3) 0.20625(9) 0.0199(4) Uani 1 1 d . . . . .
N3 N 0.01781(10) 0.5636(3) 0.14252(10) 0.0211(4) Uani 1 1 d . . . . .
N4 N 0.85757(10) 0.5510(3) 0.47644(10) 0.0206(4) Uani 1 1 d . . . . .
C1 C 0.62346(10) 0.7327(3) 0.25226(11) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.54967(11) 0.7058(3) 0.25319(11) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.51105(11) 0.7678(4) 0.20129(12) 0.0224(5) Uani 1 1 d . . . . .
H3A H 0.530410 0.825359 0.167831 0.027 Uiso 1 1 calc R U . . .
C4 C 0.44289(11) 0.7469(3) 0.19712(12) 0.0220(5) Uani 1 1 d . . . . .
H4A H 0.418288 0.791012 0.161140 0.026 Uiso 1 1 calc R U . . .
C5 C 0.41246(11) 0.6634(3) 0.24467(11) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.44972(10) 0.6020(3) 0.30165(11) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.41952(13) 0.5248(4) 0.35480(13) 0.0247(5) Uani 1 1 d . . . . .
H7A H 0.374497 0.511409 0.352356 0.030 Uiso 1 1 calc R U . . .
C8 C 0.45534(15) 0.4704(4) 0.40905(13) 0.0283(5) Uani 1 1 d . . . . .
H8A H 0.434675 0.421025 0.443379 0.034 Uiso 1 1 calc R U . . .
C9 C 0.52378(15) 0.4886(4) 0.41357(14) 0.0287(6) Uani 1 1 d . . . . .
H9A H 0.547963 0.451347 0.450918 0.034 Uiso 1 1 calc R U . . .
C10 C 0.55488(12) 0.5610(3) 0.36301(12) 0.0237(5) Uani 1 1 d . . . . .
H10A H 0.600057 0.570206 0.366311 0.028 Uiso 1 1 calc R U . . .
C11 C 0.51905(10) 0.6220(3) 0.30565(11) 0.0168(4) Uani 1 1 d . . . . .
C12 C 0.33949(10) 0.6352(3) 0.23564(11) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.25154(11) 0.7657(3) 0.37487(10) 0.0171(4) Uani 1 1 d . . . . .
C14 C 0.25007(10) 0.7874(3) 0.44773(10) 0.0161(4) Uani 1 1 d . . . . .
C15 C 0.30043(11) 0.7248(3) 0.48869(11) 0.0204(4) Uani 1 1 d . . . . .
H15A H 0.335450 0.669087 0.471316 0.024 Uiso 1 1 calc R U . . .
C16 C 0.29956(12) 0.7442(3) 0.55654(11) 0.0207(4) Uani 1 1 d . . . . .
H16A H 0.333533 0.697803 0.583395 0.025 Uiso 1 1 calc R U . . .
C17 C 0.24970(11) 0.8301(3) 0.58413(10) 0.0179(4) Uani 1 1 d . . . . .
C18 C 0.19498(11) 0.8927(3) 0.54320(10) 0.0181(4) Uani 1 1 d . . . . .
C19 C 0.13884(13) 0.9687(3) 0.56796(13) 0.0246(5) Uani 1 1 d . . . . .
H19A H 0.136655 0.980456 0.612738 0.030 Uiso 1 1 calc R U . . .
C20 C 0.08789(14) 1.0249(4) 0.52692(15) 0.0286(6) Uani 1 1 d . . . . .
H20A H 0.050730 1.069598 0.544127 0.034 Uiso 1 1 calc R U . . .
C21 C 0.09112(14) 1.0160(3) 0.45938(14) 0.0260(5) Uani 1 1 d . . . . .
H21A H 0.057205 1.060486 0.431962 0.031 Uiso 1 1 calc R U . . .
C22 C 0.14401(12) 0.9420(3) 0.43352(12) 0.0207(4) Uani 1 1 d . . . . .
H22A H 0.145783 0.936702 0.388529 0.025 Uiso 1 1 calc R U . . .
C23 C 0.19631(10) 0.8729(3) 0.47454(10) 0.0158(4) Uani 1 1 d . . . . .
C24 C 0.25626(11) 0.8691(3) 0.65573(10) 0.0194(4) Uani 1 1 d . . . . .
C25 C 0.85359(13) 0.5342(3) 0.41127(12) 0.0220(5) Uani 1 1 d . . . . .
H25A H 0.886028 0.483566 0.388223 0.026 Uiso 1 1 calc R U . . .
C26 C 0.80043(11) 0.6292(3) 0.49355(11) 0.0178(4) Uani 1 1 d . . . . .
C27 C 0.77794(12) 0.6713(3) 0.55345(12) 0.0238(5) Uani 1 1 d . . . . .
H27A H 0.802604 0.649077 0.592202 0.029 Uiso 1 1 calc R U . . .
C28 C 0.71755(13) 0.7474(4) 0.55288(13) 0.0293(5) Uani 1 1 d . . . . .
H28A H 0.700740 0.776728 0.592226 0.035 Uiso 1 1 calc R U . . .
C29 C 0.68027(12) 0.7825(4) 0.49416(13) 0.0284(5) Uani 1 1 d . . . . .
H29A H 0.639452 0.834011 0.495628 0.034 Uiso 1 1 calc R U . . .
C30 C 0.70325(12) 0.7417(3) 0.43438(12) 0.0230(5) Uani 1 1 d . . . . .
H30A H 0.679157 0.767670 0.395635 0.028 Uiso 1 1 calc R U . . .
C31 C 0.76382(10) 0.6602(3) 0.43443(11) 0.0175(4) Uani 1 1 d . . . . .
C32 C 0.91041(15) 0.4891(4) 0.52217(15) 0.0349(7) Uani 1 1 d . . . . .
H32A H 0.917418 0.575237 0.556589 0.042 Uiso 0.454(15) 1 calc R U P A 1
H32B H 0.896449 0.381499 0.542033 0.042 Uiso 0.454(15) 1 calc R U P A 1
H32C H 0.901332 0.526602 0.565640 0.042 Uiso 0.546(15) 1 calc R U P A 2
H32D H 0.910089 0.362038 0.521887 0.042 Uiso 0.546(15) 1 calc R U P A 2
C33 C 0.9720(3) 0.4566(13) 0.4944(3) 0.0252(19) Uani 0.454(15) 1 d . U P A 1
H33A H 0.972634 0.364022 0.465075 0.030 Uiso 0.454(15) 1 calc R U P A 1
C33B C 0.9754(2) 0.5479(11) 0.5095(3) 0.0276(18) Uani 0.546(15) 1 d . U P A 2
H33B H 0.983655 0.666850 0.515337 0.033 Uiso 0.546(15) 1 calc R U P A 2
C34 C 0.08326(12) 0.5371(3) 0.14904(12) 0.0213(5) Uani 1 1 d . . . . .
H34A H 0.106904 0.487452 0.116854 0.026 Uiso 1 1 calc R U . . .
C35 C 0.00021(11) 0.6360(3) 0.20000(11) 0.0197(4) Uani 1 1 d . . . . .
C36 C -0.06033(12) 0.6851(4) 0.22014(13) 0.0266(5) Uani 1 1 d . . . . .
H36A H -0.098219 0.674339 0.192989 0.032 Uiso 1 1 calc R U . . .
C37 C -0.06107(13) 0.7505(4) 0.28244(14) 0.0317(6) Uani 1 1 d . . . . .
H37A H -0.100302 0.787400 0.297657 0.038 Uiso 1 1 calc R U . . .
C38 C -0.00347(14) 0.7626(4) 0.32362(14) 0.0340(6) Uani 1 1 d . . . . .
H38A H -0.005790 0.804158 0.365871 0.041 Uiso 1 1 calc R U . . .
C39 C 0.05608(13) 0.7143(4) 0.30288(13) 0.0290(5) Uani 1 1 d . . . . .
H39A H 0.093944 0.723761 0.330141 0.035 Uiso 1 1 calc R U . . .
C40 C 0.05752(11) 0.6513(3) 0.23998(12) 0.0197(4) Uani 1 1 d . . . . .
C41 C -0.02846(13) 0.5167(4) 0.08771(14) 0.0276(6) Uani 1 1 d . . . . .
H41A H -0.057222 0.615272 0.077896 0.033 Uiso 1 1 calc R U . . .
H41B H -0.054989 0.419419 0.100627 0.033 Uiso 1 1 calc R U . . .
C42 C 0.00329(18) 0.4675(6) 0.02812(17) 0.0482(9) Uani 1 1 d . . . . .
H42A H 0.032505 0.374734 0.032942 0.058 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 2.2408(19) . ?
Cd1 O7 2.258(2) 4_675 ?
Cd1 O1 2.2696(17) . ?
Cd1 O8 2.3234(18) 3_666 ?
Cd1 O2 2.3382(17) 2_645 ?
Cd1 O8 2.5758(18) 4_675 ?
Cd2 O4 2.210(2) . ?
Cd2 N2 2.2243(19) . ?
Cd2 O5 2.2786(17) . ?
Cd2 O3 2.3185(19) 2_545 ?
Cd2 O6 2.3657(18) 2_545 ?
O1 C1 1.253(3) . ?
O2 C1 1.246(3) . ?
O3 C12 1.260(3) . ?
O4 C12 1.264(3) . ?
O5 C13 1.252(3) . ?
O6 C13 1.246(3) . ?
O7 C24 1.249(3) . ?
O8 C24 1.274(3) . ?
N1 C25 1.327(3) . ?
N1 C31 1.395(3) . ?
N2 C34 1.323(3) . ?
N2 C40 1.399(3) . ?
N3 C34 1.359(3) . ?
N3 C35 1.377(3) . ?
N3 C41 1.468(3) . ?
N4 C25 1.344(3) . ?
N4 C26 1.386(3) . ?
N4 C32 1.465(3) . ?
C1 C2 1.534(3) . ?
C2 C3 1.370(3) . ?
C2 C11 1.438(3) . ?
C3 C4 1.408(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.357(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.434(3) . ?
C5 C12 1.515(3) . ?
C6 C7 1.423(3) . ?
C6 C11 1.431(3) . ?
C7 C8 1.358(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.411(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.425(3) . ?
C10 H10A 0.9300 . ?
C13 C14 1.511(3) . ?
C14 C15 1.374(3) . ?
C14 C23 1.429(3) . ?
C15 C16 1.405(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.374(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.439(3) . ?
C17 C24 1.500(3) . ?
C18 C19 1.419(3) . ?
C18 C23 1.423(3) . ?
C19 C20 1.368(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.398(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.367(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.421(3) . ?
C22 H22A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.385(3) . ?
C26 C31 1.405(3) . ?
C27 C28 1.371(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.410(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.384(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.393(3) . ?
C30 H30A 0.9300 . ?
C32 C33 1.448(7) . ?
C32 C33B 1.452(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C33 C33 1.334(17) 3_766 ?
C33 H33A 0.9300 . ?
C33B C33B 1.329(15) 3_766 ?
C33B H33B 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.392(3) . ?
C35 C40 1.394(3) . ?
C36 C37 1.377(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.411(4) . ?
C37 H37A 0.9300 . ?
C38 C39 1.376(4) . ?
C38 H38A 0.9300 . ?
C39 C40 1.383(3) . ?
C39 H39A 0.9300 . ?
C41 C42 1.478(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C42 1.258(8) 3_565 ?
C42 H42A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O7 166.51(8) . 4_675 ?
N1 Cd1 O1 97.50(7) . . ?
O7 Cd1 O1 85.59(8) 4_675 . ?
N1 Cd1 O8 100.73(7) . 3_666 ?
O7 Cd1 O8 92.49(6) 4_675 3_666 ?
O1 Cd1 O8 87.84(7) . 3_666 ?
N1 Cd1 O2 85.42(7) . 2_645 ?
O7 Cd1 O2 93.50(8) 4_675 2_645 ?
O1 Cd1 O2 171.15(8) . 2_645 ?
O8 Cd1 O2 83.41(7) 3_666 2_645 ?
N1 Cd1 O8 113.05(7) . 4_675 ?
O7 Cd1 O8 53.79(6) 4_675 4_675 ?
O1 Cd1 O8 87.61(6) . 4_675 ?
O8 Cd1 O8 146.22(4) 3_666 4_675 ?
O2 Cd1 O8 98.97(6) 2_645 4_675 ?
O4 Cd2 N2 160.36(8) . . ?
O4 Cd2 O5 92.89(8) . . ?
N2 Cd2 O5 102.55(7) . . ?
O4 Cd2 O3 90.14(6) . 2_545 ?
N2 Cd2 O3 101.19(7) . 2_545 ?
O5 Cd2 O3 92.18(7) . 2_545 ?
O4 Cd2 O6 85.88(7) . 2_545 ?
N2 Cd2 O6 80.53(7) . 2_545 ?
O5 Cd2 O6 171.66(7) . 2_545 ?
O3 Cd2 O6 79.58(7) 2_545 2_545 ?
C1 O1 Cd1 138.42(16) . . ?
C1 O2 Cd1 133.28(16) . 2_655 ?
C12 O3 Cd2 125.08(14) . 2 ?
C12 O4 Cd2 104.44(15) . . ?
C13 O5 Cd2 131.48(15) . . ?
C13 O6 Cd2 134.69(16) . 2 ?
C24 O7 Cd1 99.82(15) . 4_576 ?
C24 O8 Cd1 124.42(14) . 3_666 ?
C24 O8 Cd1 84.44(14) . 4_576 ?
Cd1 O8 Cd1 112.18(6) 3_666 4_576 ?
C25 N1 C31 105.34(19) . . ?
C25 N1 Cd1 121.35(16) . . ?
C31 N1 Cd1 129.24(15) . . ?
C34 N2 C40 105.27(19) . . ?
C34 N2 Cd2 125.91(16) . . ?
C40 N2 Cd2 127.24(15) . . ?
C34 N3 C35 107.11(19) . . ?
C34 N3 C41 128.6(2) . . ?
C35 N3 C41 124.2(2) . . ?
C25 N4 C26 107.57(19) . . ?
C25 N4 C32 126.9(2) . . ?
C26 N4 C32 125.5(2) . . ?
O2 C1 O1 126.3(2) . . ?
O2 C1 C2 116.4(2) . . ?
O1 C1 C2 117.3(2) . . ?
C3 C2 C11 118.6(2) . . ?
C3 C2 C1 117.7(2) . . ?
C11 C2 C1 123.8(2) . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 C12 118.8(2) . . ?
C6 C5 C12 121.4(2) . . ?
C7 C6 C11 119.2(2) . . ?
C7 C6 C5 121.8(2) . . ?
C11 C6 C5 119.0(2) . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 121.1(2) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C6 117.9(2) . . ?
C10 C11 C2 122.6(2) . . ?
C6 C11 C2 119.5(2) . . ?
O3 C12 O4 122.2(2) . . ?
O3 C12 C5 119.5(2) . . ?
O4 C12 C5 118.3(2) . . ?
O6 C13 O5 127.1(2) . . ?
O6 C13 C14 115.4(2) . . ?
O5 C13 C14 117.54(19) . . ?
C15 C14 C23 119.5(2) . . ?
C15 C14 C13 120.2(2) . . ?
C23 C14 C13 120.25(19) . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 C24 118.9(2) . . ?
C18 C17 C24 121.4(2) . . ?
C19 C18 C23 118.3(2) . . ?
C19 C18 C17 123.3(2) . . ?
C23 C18 C17 118.4(2) . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C18 118.9(2) . . ?
C22 C23 C14 121.0(2) . . ?
C18 C23 C14 120.1(2) . . ?
O7 C24 O8 121.9(2) . . ?
O7 C24 C17 118.4(2) . . ?
O8 C24 C17 119.6(2) . . ?
N1 C25 N4 112.8(2) . . ?
N1 C25 H25A 123.6 . . ?
N4 C25 H25A 123.6 . . ?
C27 C26 N4 132.0(2) . . ?
C27 C26 C31 122.6(2) . . ?
N4 C26 C31 105.37(19) . . ?
C28 C27 C26 116.8(2) . . ?
C28 C27 H27A 121.6 . . ?
C26 C27 H27A 121.6 . . ?
C27 C28 C29 121.7(2) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C31 117.5(2) . . ?
C29 C30 H30A 121.2 . . ?
C31 C30 H30A 121.2 . . ?
C30 C31 N1 131.0(2) . . ?
C30 C31 C26 120.1(2) . . ?
N1 C31 C26 108.91(19) . . ?
C33 C32 N4 115.6(3) . . ?
C33B C32 N4 115.8(3) . . ?
C33 C32 H32A 108.4 . . ?
N4 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
N4 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C33B C32 H32C 108.3 . . ?
N4 C32 H32C 108.3 . . ?
C33B C32 H32D 108.3 . . ?
N4 C32 H32D 108.3 . . ?
H32C C32 H32D 107.4 . . ?
C33 C33 C32 128.0(11) 3_766 . ?
C33 C33 H33A 116.0 3_766 . ?
C32 C33 H33A 116.0 . . ?
C33B C33B C32 127.7(10) 3_766 . ?
C33B C33B H33B 116.1 3_766 . ?
C32 C33B H33B 116.1 . . ?
N2 C34 N3 112.5(2) . . ?
N2 C34 H34A 123.7 . . ?
N3 C34 H34A 123.7 . . ?
N3 C35 C36 131.2(2) . . ?
N3 C35 C40 106.1(2) . . ?
C36 C35 C40 122.6(2) . . ?
C37 C36 C35 116.4(2) . . ?
C37 C36 H36A 121.8 . . ?
C35 C36 H36A 121.8 . . ?
C36 C37 C38 121.3(2) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
C39 C38 C37 121.7(2) . . ?
C39 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
C38 C39 C40 117.5(2) . . ?
C38 C39 H39A 121.2 . . ?
C40 C39 H39A 121.2 . . ?
C39 C40 C35 120.5(2) . . ?
C39 C40 N2 130.5(2) . . ?
C35 C40 N2 109.0(2) . . ?
N3 C41 C42 113.5(2) . . ?
N3 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
N3 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C42 C42 C41 129.7(6) 3_565 . ?
C42 C42 H42A 115.2 3_565 . ?
C41 C42 H42A 115.2 . . ?

_refine_diff_density_max         1.523
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.085

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1906167'
loop_
_audit_author_name
_audit_author_address
yang
;North China University of Science and Technology
China
;
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H26 Cd N4 O4'
_chemical_formula_weight         642.97

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.5031(9)
_cell_length_b                   10.5717(6)
_cell_length_c                   18.4527(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.0280(10)
_cell_angle_gamma                90
_cell_volume                     2891.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8816
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      24.18

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8219
_exptl_absorpt_correction_T_max  0.8817
_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            40688
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7155
_reflns_number_gt                6402
_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-2018/1 (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)+(0.0655P)²+0.9007P] 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         7155
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_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 0.71900(2) 0.46298(2) 0.48741(2) 0.03126(7) Uani 1 1 d . . . . .
O1 O 0.68184(15) 0.53188(19) 0.58929(12) 0.0584(5) Uani 1 1 d . . . . .
O3 O 0.76173(19) 0.96689(15) 0.88902(13) 0.0610(6) Uani 1 1 d . . . . .
N4 N 0.47892(12) 0.21052(16) 0.42708(10) 0.0372(4) Uani 1 1 d . . . . .
N3 N 0.58423(11) 0.35640(15) 0.43366(9) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.78997(12) 0.27040(18) 0.50282(10) 0.0384(4) Uani 1 1 d . . . . .
N2 N 0.83691(13) 0.07964(19) 0.48252(12) 0.0463(4) Uani 1 1 d . . . . .
C7 C 0.83838(13) 0.76627(18) 0.81173(11) 0.0328(4) Uani 1 1 d . . . . .
O2 O 0.82480(14) 0.5489(2) 0.60380(12) 0.0702(7) Uani 1 1 d . . . . .
O4 O 0.70038(16) 0.8145(2) 0.93522(12) 0.0758(7) Uani 1 1 d . . . . .
C12 C 0.84525(13) 0.69284(18) 0.74817(11) 0.0336(4) Uani 1 1 d . . . . .
C5 C 0.75556(14) 0.76776(19) 0.83011(11) 0.0349(4) Uani 1 1 d . . . . .
C2 C 0.76668(14) 0.62875(18) 0.70297(11) 0.0334(4) Uani 1 1 d . . . . .
C4 C 0.68486(15) 0.6946(2) 0.79004(13) 0.0430(5) Uani 1 1 d . . . . .
H4 H 0.633113 0.688905 0.805615 0.052 Uiso 1 1 calc R U . . .
C3 C 0.68991(15) 0.6284(2) 0.72587(12) 0.0413(5) Uani 1 1 d . . . . .
H3 H 0.639931 0.582885 0.697861 0.050 Uiso 1 1 calc R U . . .
C6 C 0.73972(16) 0.8533(2) 0.89024(12) 0.0425(5) Uani 1 1 d . . . . .
C25 C 0.57120(14) 0.28781(19) 0.36687(11) 0.0343(4) Uani 1 1 d . . . . .
C32 C 0.45713(16) 0.0145(2) 0.49095(16) 0.0442(5) Uani 1 1 d . . . . .
H32 H 0.419329 -0.042320 0.505285 0.053 Uiso 1 1 calc R U . . .
C26 C 0.61114(17) 0.2996(2) 0.30892(13) 0.0473(5) Uani 1 1 d . . . . .
H26 H 0.653293 0.362676 0.309849 0.057 Uiso 1 1 calc R U . . .
C1 C 0.75964(16) 0.5666(2) 0.62805(12) 0.0382(4) Uani 1 1 d . . . . .
C30 C 0.50635(15) 0.1944(2) 0.36304(12) 0.0387(4) Uani 1 1 d . . . . .
C22 C 0.97269(18) -0.0347(2) 0.47374(18) 0.0521(7) Uani 1 1 d . . . . .
H22 H 0.998946 -0.096702 0.451342 0.063 Uiso 1 1 calc R U . . .
C31 C 0.41409(15) 0.1311(2) 0.44909(15) 0.0456(5) Uani 1 1 d . . . . .
H31A H 0.366741 0.106282 0.404063 0.055 Uiso 1 1 calc R U . . .
H31B H 0.386559 0.179585 0.481095 0.055 Uiso 1 1 calc R U . . .
C24 C 0.52778(13) 0.30625(18) 0.46794(11) 0.0319(4) Uani 1 1 d . . . . .
C11 C 0.92986(16) 0.6897(3) 0.73259(15) 0.0534(6) Uani 1 1 d . . . . .
H11 H 0.936107 0.642017 0.692082 0.064 Uiso 1 1 calc R U . . .
C20 C 0.81486(15) 0.0707(2) 0.54918(14) 0.0424(5) Uani 1 1 d . . . . .
C15 C 0.78409(13) 0.19033(19) 0.56134(12) 0.0362(4) Uani 1 1 d . . . . .
C16 C 0.75597(15) 0.2144(2) 0.62517(13) 0.0437(5) Uani 1 1 d . . . . .
H16 H 0.733737 0.293262 0.633158 0.052 Uiso 1 1 calc R U . . .
C14 C 0.82260(15) 0.2008(2) 0.45759(13) 0.0437(5) Uani 1 1 d . . . . .
C29 C 0.48105(18) 0.1080(2) 0.30325(15) 0.0533(6) Uani 1 1 d . . . . .
H29 H 0.438175 0.045612 0.301394 0.064 Uiso 1 1 calc R U . . .
C27 C 0.58578(19) 0.2141(3) 0.24983(15) 0.0605(7) Uani 1 1 d . . . . .
H27 H 0.611836 0.219865 0.210510 0.073 Uiso 1 1 calc R U . . .
C21 C 0.8723(2) -0.0239(3) 0.4463(2) 0.0593(8) Uani 1 1 d . . . . .
H21A H 0.853762 -0.010463 0.391930 0.071 Uiso 1 1 calc R U . . .
H21B H 0.845933 -0.102987 0.456054 0.071 Uiso 1 1 calc R U . . .
C10 C 1.00180(18) 0.7557(4) 0.77631(19) 0.0704(8) Uani 1 1 d . . . . .
H10 H 1.056555 0.752355 0.765259 0.084 Uiso 1 1 calc R U . . .
C23 C 0.51745(16) 0.3443(2) 0.54162(12) 0.0428(5) Uani 1 1 d . . . . .
H23A H 0.457069 0.374004 0.534746 0.064 Uiso 1 1 calc R U . . .
H23B H 0.559470 0.410700 0.562885 0.064 Uiso 1 1 calc R U . . .
H23C H 0.529074 0.272980 0.575307 0.064 Uiso 1 1 calc R U . . .
C8 C 0.91536(16) 0.8334(2) 0.85515(14) 0.0463(5) Uani 1 1 d . . . . .
H8 H 0.911696 0.881450 0.896349 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8210(2) -0.0277(2) 0.6013(2) 0.0582(7) Uani 1 1 d . . . . .
H19 H 0.841987 -0.107373 0.593438 0.070 Uiso 1 1 calc R U . . .
C17 C 0.76242(18) 0.1169(3) 0.67594(16) 0.0554(6) Uani 1 1 d . . . . .
H17 H 0.744738 0.130265 0.719336 0.066 Uiso 1 1 calc R U . . .
C28 C 0.52272(19) 0.1199(3) 0.24731(16) 0.0607(7) Uani 1 1 d . . . . .
H28 H 0.508297 0.063520 0.206862 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7951(2) -0.0019(3) 0.6634(2) 0.0656(8) Uani 1 1 d . . . . .
H18 H 0.799039 -0.065288 0.699207 0.079 Uiso 1 1 calc R U . . .
C9 C 0.99464(18) 0.8284(3) 0.83741(18) 0.0628(7) Uani 1 1 d . . . . .
H9 H 1.044296 0.873734 0.866209 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8444(2) 0.2461(3) 0.38826(16) 0.0698(9) Uani 1 1 d . . . . .
H13A H 0.807094 0.202573 0.344614 0.105 Uiso 1 1 calc R U . . .
H13B H 0.906697 0.229371 0.393196 0.105 Uiso 1 1 calc R U . . .
H13C H 0.833310 0.335385 0.382440 0.105 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 O3 2.234(2) 4_575 ?
Cd1 O1 2.2430(19) . ?
Cd1 N1 2.2919(17) . ?
Cd1 N3 2.3249(17) . ?
Cd1 O2 2.463(2) . ?
Cd1 O4 2.526(2) 4_575 ?
Cd1 C1 2.715(2) . ?
Cd1 C6 2.725(2) 4_575 ?
O1 C1 1.263(3) . ?
O3 C6 1.251(3) . ?
N4 C24 1.353(3) . ?
N4 C30 1.378(3) . ?
N4 C31 1.456(3) . ?
N3 C24 1.331(2) . ?
N3 C25 1.393(2) . ?
N1 C14 1.320(3) . ?
N1 C15 1.396(3) . ?
N2 C14 1.357(3) . ?
N2 C20 1.373(3) . ?
N2 C21 1.469(3) . ?
C7 C8 1.417(3) . ?
C7 C5 1.421(3) . ?
C7 C12 1.436(3) . ?
O2 C1 1.233(3) . ?
O4 C6 1.235(3) . ?
C12 C11 1.423(3) . ?
C12 C2 1.429(3) . ?
C5 C4 1.368(3) . ?
C5 C6 1.506(3) . ?
C2 C3 1.375(3) . ?
C2 C1 1.506(3) . ?
C4 C3 1.397(3) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C25 C26 1.389(3) . ?
C25 C30 1.396(3) . ?
C32 C32 1.308(5) 3_656 ?
C32 C31 1.504(3) . ?
C32 H32 0.9300 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9300 . ?
C30 C29 1.397(3) . ?
C22 C22 1.309(5) 3_756 ?
C22 C21 1.494(4) . ?
C22 H22 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C24 C23 1.471(3) . ?
C11 C10 1.362(4) . ?
C11 H11 0.9300 . ?
C20 C15 1.393(3) . ?
C20 C19 1.401(4) . ?
C15 C16 1.394(3) . ?
C16 C17 1.377(3) . ?
C16 H16 0.9300 . ?
C14 C13 1.494(3) . ?
C29 C28 1.375(4) . ?
C29 H29 0.9300 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C10 C9 1.395(4) . ?
C10 H10 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C8 C9 1.362(4) . ?
C8 H8 0.9300 . ?
C19 C18 1.349(5) . ?
C19 H19 0.9300 . ?
C17 C18 1.398(4) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
C9 H9 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
O3 Cd1 O1 141.59(8) 4_575 . ?
O3 Cd1 N1 98.62(7) 4_575 . ?
O1 Cd1 N1 114.60(7) . . ?
O3 Cd1 N3 104.92(8) 4_575 . ?
O1 Cd1 N3 95.48(6) . . ?
N1 Cd1 N3 87.78(6) . . ?
O3 Cd1 O2 107.83(9) 4_575 . ?
O1 Cd1 O2 54.42(7) . . ?
N1 Cd1 O2 92.67(7) . . ?
N3 Cd1 O2 146.78(7) . . ?
O3 Cd1 O4 53.77(6) 4_575 4_575 ?
O1 Cd1 O4 89.34(7) . 4_575 ?
N1 Cd1 O4 150.65(6) . 4_575 ?
N3 Cd1 O4 107.49(7) . 4_575 ?
O2 Cd1 O4 87.80(8) . 4_575 ?
O3 Cd1 C1 127.01(8) 4_575 . ?
O1 Cd1 C1 27.46(7) . . ?
N1 Cd1 C1 105.73(6) . . ?
N3 Cd1 C1 122.08(6) . . ?
O2 Cd1 C1 26.99(7) . . ?
O4 Cd1 C1 87.56(7) 4_575 . ?
O3 Cd1 C6 26.95(7) 4_575 4_575 ?
O1 Cd1 C6 115.38(7) . 4_575 ?
N1 Cd1 C6 124.75(7) . 4_575 ?
N3 Cd1 C6 109.21(6) . 4_575 ?
O2 Cd1 C6 97.71(8) . 4_575 ?
O4 Cd1 C6 26.86(7) 4_575 4_575 ?
C1 Cd1 C6 107.60(7) . 4_575 ?
C1 O1 Cd1 97.58(15) . . ?
C6 O3 Cd1 99.02(16) . 4_576 ?
C24 N4 C30 107.88(16) . . ?
C24 N4 C31 126.53(19) . . ?
C30 N4 C31 125.42(19) . . ?
C24 N3 C25 105.55(16) . . ?
C24 N3 Cd1 128.62(14) . . ?
C25 N3 Cd1 120.61(12) . . ?
C14 N1 C15 105.96(18) . . ?
C14 N1 Cd1 132.53(15) . . ?
C15 N1 Cd1 119.80(13) . . ?
C14 N2 C20 108.06(18) . . ?
C14 N2 C21 126.5(2) . . ?
C20 N2 C21 125.4(2) . . ?
C8 C7 C5 121.98(19) . . ?
C8 C7 C12 118.72(19) . . ?
C5 C7 C12 119.29(18) . . ?
C1 O2 Cd1 88.00(15) . . ?
C6 O4 Cd1 85.61(15) . 4_576 ?
C11 C12 C2 123.33(19) . . ?
C11 C12 C7 118.1(2) . . ?
C2 C12 C7 118.59(17) . . ?
C4 C5 C7 120.11(18) . . ?
C4 C5 C6 117.38(19) . . ?
C7 C5 C6 122.43(19) . . ?
C3 C2 C12 119.23(18) . . ?
C3 C2 C1 116.40(19) . . ?
C12 C2 C1 124.27(18) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
O4 C6 O3 121.4(2) . . ?
O4 C6 C5 121.0(2) . . ?
O3 C6 C5 117.3(2) . . ?
O4 C6 Cd1 67.53(13) . 4_576 ?
O3 C6 Cd1 54.04(13) . 4_576 ?
C5 C6 Cd1 171.31(16) . 4_576 ?
C26 C25 N3 130.72(19) . . ?
C26 C25 C30 120.1(2) . . ?
N3 C25 C30 109.18(17) . . ?
C32 C32 C31 126.0(3) 3_656 . ?
C32 C32 H32 117.0 3_656 . ?
C31 C32 H32 117.0 . . ?
C27 C26 C25 117.4(2) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
O2 C1 O1 119.9(2) . . ?
O2 C1 C2 123.5(2) . . ?
O1 C1 C2 116.6(2) . . ?
O2 C1 Cd1 65.01(13) . . ?
O1 C1 Cd1 54.96(12) . . ?
C2 C1 Cd1 171.04(16) . . ?
N4 C30 C25 105.53(18) . . ?
N4 C30 C29 132.2(2) . . ?
C25 C30 C29 122.3(2) . . ?
C22 C22 C21 126.3(3) 3_756 . ?
C22 C22 H22 116.8 3_756 . ?
C21 C22 H22 116.8 . . ?
N4 C31 C32 112.17(18) . . ?
N4 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N4 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N3 C24 N4 111.82(17) . . ?
N3 C24 C23 126.52(19) . . ?
N4 C24 C23 121.65(18) . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
N2 C20 C15 105.6(2) . . ?
N2 C20 C19 133.0(2) . . ?
C15 C20 C19 121.4(2) . . ?
C20 C15 C16 120.6(2) . . ?
C20 C15 N1 108.85(19) . . ?
C16 C15 N1 130.56(19) . . ?
C17 C16 C15 117.4(2) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
N1 C14 N2 111.5(2) . . ?
N1 C14 C13 126.0(2) . . ?
N2 C14 C13 122.5(2) . . ?
C28 C29 C30 116.6(2) . . ?
C28 C29 H29 121.7 . . ?
C30 C29 H29 121.7 . . ?
C26 C27 C28 122.1(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
N2 C21 C22 113.2(2) . . ?
N2 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N2 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C18 C19 C20 117.2(2) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.160

