# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2305026'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-11-01 deposited with the CCDC.	2023-12-18 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            'C43 H40 Cd2 N6 O15'
_chemical_formula_weight         1105.61

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                   9.92970(10)
_cell_length_b                   10.52280(10)
_cell_length_c                   21.8433(3)
_cell_angle_alpha                94.3066(7)
_cell_angle_beta                 95.3186(6)
_cell_angle_gamma                107.1061(6)
_cell_volume                     2159.41(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.064
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37711
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10631
_reflns_number_gt                8171
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0229P)²+1.3367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10631
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 1.56907(2) 0.28271(2) 0.47959(2) 0.02325(5) Uani 1 1 d . . . . .
Cd2 Cd 1.51657(2) 0.88844(2) 0.07392(2) 0.02627(6) Uani 1 1 d . . . . .
O1 O 2.0323(3) 0.24091(19) 0.24869(10) 0.0525(6) Uani 1 1 d . . . . .
O2 O 1.8299(2) 0.4403(2) 0.07966(9) 0.0484(6) Uani 1 1 d . . . . .
O3 O 2.3410(2) 0.85082(18) 0.31768(9) 0.0373(5) Uani 1 1 d . . . . .
O4 O 1.5260(2) 0.41020(18) 0.40561(8) 0.0336(4) Uani 1 1 d . . . . .
O5 O 1.7588(2) 0.5065(2) 0.42262(9) 0.0401(5) Uani 1 1 d . . . . .
O6 O 1.4629(2) 0.74002(18) 0.14771(9) 0.0363(5) Uani 1 1 d . . . . .
O7 O 1.6938(2) 0.83758(19) 0.15463(8) 0.0355(5) Uani 1 1 d . . . . .
O8 O 1.36494(19) 0.07499(18) 0.45871(9) 0.0358(5) Uani 1 1 d . . . . .
O9 O 1.34614(19) 0.25621(18) 0.50915(9) 0.0378(5) Uani 1 1 d . . . . .
O10 O 1.2741(2) 0.8619(2) 0.06213(9) 0.0419(5) Uani 1 1 d . . . . .
O11 O 1.3398(2) 0.93847(19) -0.02499(10) 0.0445(5) Uani 1 1 d . . . . .
O12 O 1.6703(2) 0.19372(18) 0.55933(8) 0.0357(5) Uani 1 1 d . . . . .
H12B H 1.647087 0.109019 0.552475 0.043 Uiso 1 1 d R U . . .
H12C H 1.643997 0.214389 0.593645 0.043 Uiso 1 1 d R U . . .
O13 O 1.6662(2) 0.48004(17) 0.54405(8) 0.0346(5) Uani 1 1 d . . . . .
H13C H 1.601627 0.494565 0.563927 0.042 Uiso 1 1 d R U . . .
H13D H 1.692716 0.543735 0.521847 0.042 Uiso 1 1 d R U . . .
N1 N 1.6925(2) 0.1772(2) 0.42062(10) 0.0252(5) Uani 1 1 d . . . . .
N2 N 2.0792(2) 0.3606(2) 0.34164(11) 0.0310(5) Uani 1 1 d . . . . .
H2A H 2.104181 0.439004 0.361690 0.037 Uiso 1 1 calc R U . . .
N3 N 1.9594(2) 0.6408(2) 0.05690(10) 0.0308(5) Uani 1 1 d . . . . .
H3A H 2.020422 0.716998 0.069947 0.037 Uiso 1 1 calc R U . . .
N4 N 1.5808(2) 0.7438(2) 0.00834(10) 0.0287(5) Uani 1 1 d . . . . .
N5 N 2.2090(2) 0.9544(2) 0.26295(10) 0.0284(5) Uani 1 1 d . . . . .
H5A H 2.128853 0.945740 0.241706 0.034 Uiso 1 1 calc R U . . .
N6 N 2.5332(2) 1.0602(2) 0.15080(11) 0.0337(5) Uani 1 1 d . . . . .
C1 C 1.8308(3) 0.2310(2) 0.41631(12) 0.0254(6) Uani 1 1 d . . . . .
H1A H 1.878372 0.312218 0.439608 0.030 Uiso 1 1 calc R U . . .
C2 C 1.9069(3) 0.1732(2) 0.37931(12) 0.0253(6) Uani 1 1 d . . . . .
C3 C 1.8352(3) 0.0519(3) 0.34556(13) 0.0341(7) Uani 1 1 d . . . . .
H3B H 1.882407 0.009119 0.320170 0.041 Uiso 1 1 calc R U . . .
C4 C 1.6929(3) -0.0053(3) 0.34986(14) 0.0409(8) Uani 1 1 d . . . . .
H4A H 1.643262 -0.087123 0.327553 0.049 Uiso 1 1 calc R U . . .
C5 C 1.6254(3) 0.0598(3) 0.38737(13) 0.0328(7) Uani 1 1 d . . . . .
H5B H 1.529235 0.020878 0.389798 0.039 Uiso 1 1 calc R U . . .
C6 C 2.0616(3) 0.2444(3) 0.37577(13) 0.0316(6) Uani 1 1 d . . . . .
H6B H 2.110710 0.272620 0.417295 0.038 Uiso 1 1 calc R U . . .
H6C H 2.104185 0.183050 0.355666 0.038 Uiso 1 1 calc R U . . .
C7 C 2.0576(3) 0.3485(3) 0.28021(14) 0.0308(6) Uani 1 1 d . . . . .
C8 C 2.0667(3) 0.4734(2) 0.24980(12) 0.0259(6) Uani 1 1 d . . . . .
C9 C 2.0006(3) 0.4609(3) 0.19001(12) 0.0284(6) Uani 1 1 d . . . . .
H9A H 1.953427 0.376012 0.170053 0.034 Uiso 1 1 calc R U . . .
C10 C 2.0029(3) 0.5719(2) 0.15920(12) 0.0249(6) Uani 1 1 d . . . . .
C11 C 2.0766(3) 0.6987(2) 0.18865(12) 0.0265(6) Uani 1 1 d . . . . .
H11A H 2.080024 0.773942 0.168351 0.032 Uiso 1 1 calc R U . . .
C12 C 2.1450(3) 0.7128(2) 0.24845(12) 0.0246(6) Uani 1 1 d . . . . .
C13 C 2.1399(3) 0.6008(2) 0.27882(12) 0.0272(6) Uani 1 1 d . . . . .
H13B H 2.185583 0.610695 0.318814 0.033 Uiso 1 1 calc R U . . .
C14 C 1.9237(3) 0.5464(3) 0.09552(13) 0.0293(6) Uani 1 1 d . . . . .
C15 C 1.8945(3) 0.6139(3) -0.00719(12) 0.0356(7) Uani 1 1 d . . . . .
H15A H 1.885124 0.521874 -0.021602 0.043 Uiso 1 1 calc R U . . .
H15B H 1.958594 0.670656 -0.031881 0.043 Uiso 1 1 calc R U . . .
C16 C 1.7509(3) 0.6352(3) -0.01904(12) 0.0284(6) Uani 1 1 d . . . . .
C17 C 1.6592(4) 0.5695(3) -0.07053(15) 0.0535(9) Uani 1 1 d . . . . .
H17A H 1.684317 0.509588 -0.097271 0.064 Uiso 1 1 calc R U . . .
C18 C 1.5310(4) 0.5923(4) -0.08232(17) 0.0690(12) Uani 1 1 d . . . . .
H18A H 1.468833 0.548522 -0.117145 0.083 Uiso 1 1 calc R U . . .
C19 C 1.4949(3) 0.6809(3) -0.04203(15) 0.0468(8) Uani 1 1 d . . . . .
H19A H 1.408142 0.696974 -0.050404 0.056 Uiso 1 1 calc R U . . .
C20 C 1.7056(3) 0.7195(3) 0.01937(12) 0.0289(6) Uani 1 1 d . . . . .
H20A H 1.764958 0.762167 0.055120 0.035 Uiso 1 1 calc R U . . .
C21 C 2.2385(3) 0.8454(2) 0.27974(12) 0.0252(6) Uani 1 1 d . . . . .
C22 C 2.3085(3) 1.0871(2) 0.27957(13) 0.0308(6) Uani 1 1 d . . . . .
H22A H 2.347581 1.095278 0.322566 0.037 Uiso 1 1 calc R U . . .
H22B H 2.258129 1.152856 0.275409 0.037 Uiso 1 1 calc R U . . .
C23 C 2.4287(3) 1.1171(2) 0.23986(12) 0.0285(6) Uani 1 1 d . . . . .
C24 C 2.5431(3) 1.2309(3) 0.25441(16) 0.0513(9) Uani 1 1 d . . . . .
H24A H 2.548302 1.288684 0.289545 0.062 Uiso 1 1 calc R U . . .
C25 C 2.6488(4) 1.2586(3) 0.21695(18) 0.0670(12) Uani 1 1 d . . . . .
H25A H 2.725423 1.335907 0.226146 0.080 Uiso 1 1 calc R U . . .
C26 C 2.6412(3) 1.1716(3) 0.16572(16) 0.0501(9) Uani 1 1 d . . . . .
H26A H 2.713891 1.191199 0.140686 0.060 Uiso 1 1 calc R U . . .
C27 C 2.4296(3) 1.0353(3) 0.18786(12) 0.0313(6) Uani 1 1 d . . . . .
H27A H 2.353705 0.957614 0.177669 0.038 Uiso 1 1 calc R U . . .
C28 C 1.6416(3) 0.4894(3) 0.39226(12) 0.0279(6) Uani 1 1 d . . . . .
C29 C 1.6302(3) 0.5606(2) 0.33559(12) 0.0266(6) Uani 1 1 d . . . . .
C30 C 1.4979(3) 0.5546(3) 0.30656(14) 0.0384(7) Uani 1 1 d . . . . .
H30A H 1.416551 0.507765 0.322722 0.046 Uiso 1 1 calc R U . . .
C31 C 1.4855(3) 0.6172(3) 0.25407(14) 0.0368(7) Uani 1 1 d . . . . .
H31A H 1.395844 0.611457 0.235006 0.044 Uiso 1 1 calc R U . . .
C32 C 1.6047(3) 0.6883(2) 0.22948(12) 0.0269(6) Uani 1 1 d . . . . .
C33 C 1.7374(3) 0.6933(3) 0.25775(12) 0.0320(6) Uani 1 1 d . . . . .
H33A H 1.818426 0.739340 0.241180 0.038 Uiso 1 1 calc R U . . .
C34 C 1.7502(3) 0.6301(3) 0.31050(12) 0.0315(6) Uani 1 1 d . . . . .
H34A H 1.839730 0.634475 0.329159 0.038 Uiso 1 1 calc R U . . .
C35 C 1.5866(3) 0.7601(3) 0.17347(12) 0.0282(6) Uani 1 1 d . . . . .
C36 C 1.2938(3) 0.1362(3) 0.48674(12) 0.0254(6) Uani 1 1 d . . . . .
C37 C 1.1416(3) 0.0657(2) 0.49345(12) 0.0231(5) Uani 1 1 d . . . . .
C38 C 1.0671(3) -0.0532(3) 0.45684(12) 0.0289(6) Uani 1 1 d . . . . .
H38A H 1.111925 -0.089155 0.427605 0.043 Uiso 1 1 calc R U . . .
C39 C 0.9276(3) -0.1178(3) 0.46361(13) 0.0290(6) Uani 1 1 d . . . . .
H39A H 0.879567 -0.197310 0.439069 0.043 Uiso 1 1 calc R U . . .
C40 C 1.2549(3) 0.9177(3) 0.01493(13) 0.0297(6) Uani 1 1 d . . . . .
C41 C 1.1224(3) 0.9596(3) 0.00665(12) 0.0285(6) Uani 1 1 d . . . . .
C42 C 1.0566(3) 0.9641(3) -0.05148(13) 0.0346(7) Uani 1 1 d . . . . .
H42A H 1.094308 0.940532 -0.086451 0.052 Uiso 1 1 calc R U . . .
C43 C 0.9350(3) 1.0034(3) -0.05813(13) 0.0341(7) Uani 1 1 d . . . . .
H43A H 0.891394 1.005076 -0.097505 0.051 Uiso 1 1 calc R U . . .
O14 O 2.0476(2) 0.5790(2) 0.42193(12) 0.0695(8) Uani 1 1 d . . . . .
H14C H 2.106713 0.645852 0.443858 0.083 Uiso 1 1 d R U . . .
H14D H 1.964343 0.582932 0.425408 0.083 Uiso 1 1 d R U . . .
O15 O 1.9636(2) 0.97767(19) 0.20026(9) 0.0438(5) Uani 1 1 d . . . . .
H15C H 1.877919 0.932393 0.187972 0.053 Uiso 1 1 d R U . . .
H15D H 1.966279 1.057993 0.210542 0.053 Uiso 1 1 d R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.2646(17) . ?
Cd1 N1 2.296(2) . ?
Cd1 O9 2.3074(18) . ?
Cd1 O13 2.3141(17) . ?
Cd1 O12 2.3226(18) . ?
Cd1 O8 2.4833(18) . ?
Cd1 C36 2.741(2) . ?
Cd2 N4 2.278(2) . ?
Cd2 O6 2.3172(18) . ?
Cd2 O10 2.328(2) . ?
Cd2 N6 2.331(2) 1_455 ?
Cd2 O11 2.3540(19) 2_875 ?
Cd2 O7 2.5714(18) . ?
O1 C7 1.225(3) . ?
O2 C14 1.227(3) . ?
O3 C21 1.236(3) . ?
O4 C28 1.278(3) . ?
O5 C28 1.242(3) . ?
O6 C35 1.254(3) . ?
O7 C35 1.261(3) . ?
O8 C36 1.256(3) . ?
O9 C36 1.257(3) . ?
O10 C40 1.251(3) . ?
O11 C40 1.255(3) . ?
O12 H12B 0.8501 . ?
O12 H12C 0.8500 . ?
O13 H13C 0.8499 . ?
O13 H13D 0.8500 . ?
N1 C5 1.337(3) . ?
N1 C1 1.338(3) . ?
N2 C7 1.330(3) . ?
N2 C6 1.454(3) . ?
N2 H2A 0.8600 . ?
N3 C14 1.341(3) . ?
N3 C15 1.456(3) . ?
N3 H3A 0.8600 . ?
N4 C19 1.327(3) . ?
N4 C20 1.342(3) . ?
N5 C21 1.333(3) . ?
N5 C22 1.451(3) . ?
N5 H5A 0.8600 . ?
N6 C26 1.330(4) . ?
N6 C27 1.345(3) . ?
C1 C2 1.380(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(4) . ?
C2 C6 1.510(3) . ?
C3 C4 1.378(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4A 0.9300 . ?
C5 H5B 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.500(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.393(3) . ?
C9 C10 1.387(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.392(3) . ?
C10 C14 1.498(4) . ?
C11 C12 1.392(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(3) . ?
C12 C21 1.501(3) . ?
C13 H13B 0.9300 . ?
C15 C16 1.510(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C20 1.373(3) . ?
C16 C17 1.377(4) . ?
C17 C18 1.368(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.380(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 C23 1.513(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C27 1.375(4) . ?
C23 C24 1.379(4) . ?
C24 C25 1.368(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.373(4) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.506(4) . ?
C29 C30 1.387(4) . ?
C29 C34 1.387(4) . ?
C30 C31 1.378(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.381(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.387(4) . ?
C32 C35 1.509(4) . ?
C33 C34 1.387(4) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C36 C37 1.501(3) . ?
C37 C39 1.385(3) 2_756 ?
C37 C38 1.396(4) . ?
C38 C39 1.379(3) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.505(4) . ?
C41 C42 1.384(4) . ?
C41 C43 1.387(4) 2_775 ?
C42 C43 1.386(4) . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9300 . ?
O14 H14C 0.8501 . ?
O14 H14D 0.8499 . ?
O15 H15C 0.8501 . ?
O15 H15D 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N1 94.72(7) . . ?
O4 Cd1 O9 90.41(7) . . ?
N1 Cd1 O9 141.88(7) . . ?
O4 Cd1 O13 86.84(7) . . ?
N1 Cd1 O13 125.66(7) . . ?
O9 Cd1 O13 92.29(7) . . ?
O4 Cd1 O12 165.15(7) . . ?
N1 Cd1 O12 82.78(7) . . ?
O9 Cd1 O12 100.61(7) . . ?
O13 Cd1 O12 82.84(6) . . ?
O4 Cd1 O8 103.84(7) . . ?
N1 Cd1 O8 87.82(7) . . ?
O9 Cd1 O8 54.39(6) . . ?
O13 Cd1 O8 144.36(6) . . ?
O12 Cd1 O8 90.73(7) . . ?
O4 Cd1 C36 98.09(7) . . ?
N1 Cd1 C36 114.97(8) . . ?
O9 Cd1 C36 27.13(7) . . ?
O13 Cd1 C36 118.54(7) . . ?
O12 Cd1 C36 96.21(7) . . ?
O8 Cd1 C36 27.26(7) . . ?
N4 Cd2 O6 93.99(7) . . ?
N4 Cd2 O10 113.68(7) . . ?
O6 Cd2 O10 84.61(7) . . ?
N4 Cd2 N6 160.63(8) . 1_455 ?
O6 Cd2 N6 87.96(7) . 1_455 ?
O10 Cd2 N6 85.69(8) . 1_455 ?
N4 Cd2 O11 86.89(7) . 2_875 ?
O6 Cd2 O11 156.41(7) . 2_875 ?
O10 Cd2 O11 116.59(7) . 2_875 ?
N6 Cd2 O11 83.77(8) 1_455 2_875 ?
N4 Cd2 O7 84.39(7) . . ?
O6 Cd2 O7 53.32(6) . . ?
O10 Cd2 O7 136.10(7) . . ?
N6 Cd2 O7 81.36(7) 1_455 . ?
O11 Cd2 O7 103.47(7) 2_875 . ?
C28 O4 Cd1 111.10(17) . . ?
C35 O6 Cd2 98.01(16) . . ?
C35 O7 Cd2 86.01(16) . . ?
C36 O8 Cd1 87.86(15) . . ?
C36 O9 Cd1 96.02(16) . . ?
C40 O10 Cd2 104.23(17) . . ?
C40 O11 Cd2 141.89(18) . 2_875 ?
Cd1 O12 H12B 110.8 . . ?
Cd1 O12 H12C 110.8 . . ?
H12B O12 H12C 108.9 . . ?
Cd1 O13 H13C 108.4 . . ?
Cd1 O13 H13D 108.6 . . ?
H13C O13 H13D 107.6 . . ?
C5 N1 C1 117.6(2) . . ?
C5 N1 Cd1 120.12(17) . . ?
C1 N1 Cd1 122.28(17) . . ?
C7 N2 C6 121.6(2) . . ?
C7 N2 H2A 119.2 . . ?
C6 N2 H2A 119.2 . . ?
C14 N3 C15 119.8(2) . . ?
C14 N3 H3A 120.1 . . ?
C15 N3 H3A 120.1 . . ?
C19 N4 C20 118.1(2) . . ?
C19 N4 Cd2 120.55(19) . . ?
C20 N4 Cd2 121.30(17) . . ?
C21 N5 C22 121.7(2) . . ?
C21 N5 H5A 119.1 . . ?
C22 N5 H5A 119.1 . . ?
C26 N6 C27 117.4(2) . . ?
C26 N6 Cd2 126.7(2) . 1_655 ?
C27 N6 Cd2 115.43(17) . 1_655 ?
N1 C1 C2 123.9(2) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 117.4(2) . . ?
C1 C2 C6 119.9(2) . . ?
C3 C2 C6 122.7(2) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3B 120.3 . . ?
C2 C3 H3B 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5B 118.7 . . ?
C4 C5 H5B 118.7 . . ?
N2 C6 C2 111.6(2) . . ?
N2 C6 H6B 109.3 . . ?
C2 C6 H6B 109.3 . . ?
N2 C6 H6C 109.3 . . ?
C2 C6 H6C 109.3 . . ?
H6B C6 H6C 108.0 . . ?
O1 C7 N2 122.5(3) . . ?
O1 C7 C8 120.2(3) . . ?
N2 C7 C8 117.3(2) . . ?
C9 C8 C13 118.8(2) . . ?
C9 C8 C7 118.3(2) . . ?
C13 C8 C7 122.8(2) . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 C14 116.9(2) . . ?
C11 C10 C14 124.1(2) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 C21 117.4(2) . . ?
C11 C12 C21 122.2(2) . . ?
C12 C13 C8 120.4(2) . . ?
C12 C13 H13B 119.8 . . ?
C8 C13 H13B 119.8 . . ?
O2 C14 N3 121.7(3) . . ?
O2 C14 C10 119.8(3) . . ?
N3 C14 C10 118.5(2) . . ?
N3 C15 C16 115.9(2) . . ?
N3 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
N3 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C20 C16 C17 117.0(3) . . ?
C20 C16 C15 123.0(2) . . ?
C17 C16 C15 120.0(2) . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
N4 C19 C18 121.7(3) . . ?
N4 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
N4 C20 C16 123.8(2) . . ?
N4 C20 H20A 118.1 . . ?
C16 C20 H20A 118.1 . . ?
O3 C21 N5 122.6(2) . . ?
O3 C21 C12 120.2(2) . . ?
N5 C21 C12 117.2(2) . . ?
N5 C22 C23 112.6(2) . . ?
N5 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N5 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C27 C23 C24 116.8(3) . . ?
C27 C23 C22 122.7(2) . . ?
C24 C23 C22 120.5(2) . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
N6 C26 C25 122.0(3) . . ?
N6 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
N6 C27 C23 124.3(2) . . ?
N6 C27 H27A 117.9 . . ?
C23 C27 H27A 117.9 . . ?
O5 C28 O4 123.2(2) . . ?
O5 C28 C29 120.5(2) . . ?
O4 C28 C29 116.3(2) . . ?
C30 C29 C34 118.7(2) . . ?
C30 C29 C28 120.1(2) . . ?
C34 C29 C28 121.2(2) . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C31 C32 C33 118.8(2) . . ?
C31 C32 C35 119.0(2) . . ?
C33 C32 C35 122.1(2) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34A 119.8 . . ?
C29 C34 H34A 119.8 . . ?
O6 C35 O7 122.6(2) . . ?
O6 C35 C32 117.6(2) . . ?
O7 C35 C32 119.9(2) . . ?
O8 C36 O9 121.7(2) . . ?
O8 C36 C37 119.7(2) . . ?
O9 C36 C37 118.5(2) . . ?
O8 C36 Cd1 64.89(13) . . ?
O9 C36 Cd1 56.85(13) . . ?
C37 C36 Cd1 175.40(19) . . ?
C39 C37 C38 118.7(2) 2_756 . ?
C39 C37 C36 120.4(2) 2_756 . ?
C38 C37 C36 121.0(2) . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C37 120.7(2) . 2_756 ?
C38 C39 H39A 119.6 . . ?
C37 C39 H39A 119.6 2_756 . ?
O10 C40 O11 122.9(2) . . ?
O10 C40 C41 117.2(2) . . ?
O11 C40 C41 119.8(2) . . ?
C42 C41 C43 118.6(2) . 2_775 ?
C42 C41 C40 121.6(2) . . ?
C43 C41 C40 119.8(2) 2_775 . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C42 C43 C41 120.7(2) . 2_775 ?
C42 C43 H43A 119.7 . . ?
C41 C43 H43A 119.7 2_775 . ?
H14C O14 H14D 108.5 . . ?
H15C O15 H15D 108.3 . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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 2305028'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-11-01 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H96 Cd3 N12 O39'
_chemical_formula_weight         2090.80

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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   20.134(4)
_cell_length_b                   20.134(4)
_cell_length_c                   38.292(8)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_volume                     13443(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4970
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      22.86

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             6408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   0.924
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45684
_diffrn_reflns_av_unetI/netI     0.1072
_diffrn_reflns_av_R_equivalents  0.1748
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.580
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5878
_reflns_number_gt                3871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0387P)²+128.7402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1377 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5878
_refine_ls_number_parameters     342
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_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
Cd Cd 0.66713(9) 0.83997(6) 0.49581(5) 0.01334(19) Uani 1 1 d . . . . .
O1 O 0.4833(6) 0.6169(5) 0.3888(3) 0.027(3) Uani 1 1 d . . . . .
O2 O 0.8262(5) 0.8107(5) 0.6067(2) 0.018(2) Uani 1 1 d . . . . .
O3 O 0.5427(6) 0.7901(6) 0.4768(3) 0.015(2) Uani 1 1 d . . . . .
O4 O 0.5154(5) 0.6687(5) 0.4737(2) 0.018(2) Uani 1 1 d . . . . .
O5 O 0.7920(6) 0.8929(6) 0.5114(3) 0.020(3) Uani 1 1 d . . . . .
O6 O 0.8261(5) 1.0170(5) 0.5129(2) 0.019(2) Uani 1 1 d . . . . .
O7 O 0.6772(6) 0.9587(5) 0.5007(3) 0.023(3) Uani 1 1 d . . . . .
H7B H 0.651887 0.964652 0.484425 0.027 Uiso 1 1 d R U . . .
H7C H 0.723867 0.993642 0.498795 0.027 Uiso 1 1 d R U . . .
O8 O 0.6614(7) 0.7239(5) 0.4915(3) 0.026(3) Uani 1 1 d . . . . .
H8B H 0.704676 0.720155 0.496222 0.031 Uiso 1 1 d R U . . .
H8C H 0.615816 0.680435 0.484992 0.031 Uiso 1 1 d R U . . .
O9 O 0.5757(7) 0.9287(7) 0.4433(3) 0.058(4) Uani 1 1 d . . . . .
H9B H 0.550502 0.940378 0.457328 0.069 Uiso 1 1 d R U . . .
H9C H 0.547252 0.902438 0.426439 0.069 Uiso 1 1 d R U . . .
O10 O 0.8019(7) 1.0332(7) 0.6538(4) 0.013(4) Uiso 0.8 1 d . . P A 1
O10' O 0.794(3) 1.022(3) 0.6636(17) 0.019(16) Uiso 0.2 1 d . . P B 2
O11 O 0.7028(5) 0.6487(5) 0.5392(3) 0.038(3) Uani 1 1 d . . . . .
H11B H 0.662466 0.608585 0.545979 0.045 Uiso 1 1 d R U . . .
H11C H 0.734406 0.636975 0.530539 0.045 Uiso 1 1 d R U . . .
O12 O 0.8797(5) 1.1433(5) 0.5547(2) 0.019(2) Uani 1 1 d . . . . .
H12C H 0.910765 1.138631 0.568081 0.022 Uiso 1 1 d R U . . .
H12D H 0.874715 1.117921 0.536151 0.022 Uiso 1 1 d R U . . .
O13 O 0.7935(6) 1.1451(7) 0.6114(3) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.809953 1.170214 0.592502 0.052 Uiso 1 1 d R U . . .
H13B H 0.829893 1.141884 0.620932 0.052 Uiso 1 1 d R U . . .
N1 N 0.7012(8) 0.8605(7) 0.4374(4) 0.0185(14) Uani 1 1 d . . . . .
N2 N 0.5367(6) 0.7292(6) 0.3597(3) 0.015(3) Uani 1 1 d . . . . .
H2A H 0.528413 0.763528 0.350753 0.018 Uiso 1 1 calc R U . . .
N3 N 0.6250(8) 0.8232(7) 0.5532(4) 0.0185(14) Uani 1 1 d . . . . .
N4 N 0.7921(6) 0.8903(6) 0.6328(3) 0.014(2) Uani 1 1 d . . . . .
H4A H 0.806837 0.936540 0.639284 0.017 Uiso 1 1 calc R U . . .
C1 C 0.7600(9) 0.9254(9) 0.4235(4) 0.020(4) Uani 1 1 d . . . . .
H1A H 0.791110 0.966297 0.438091 0.024 Uiso 1 1 calc R U . . .
C2 C 0.7738(8) 0.9313(8) 0.3883(4) 0.025(4) Uani 1 1 d . . . . .
H2B H 0.814639 0.976305 0.379434 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7301(9) 0.8738(8) 0.3659(5) 0.024(4) Uani 1 1 d . . . . .
H3A H 0.740515 0.878762 0.342095 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6688(8) 0.8069(8) 0.3795(4) 0.016(4) Uani 1 1 d . . . . .
C5 C 0.6571(9) 0.8042(11) 0.4151(5) 0.017(4) Uani 1 1 d . . . . .
H5A H 0.615724 0.760227 0.424325 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6138(7) 0.7399(7) 0.3572(4) 0.018(3) Uani 1 1 d . . . . .
H6A H 0.630712 0.749333 0.333088 0.021 Uiso 1 1 calc R U . . .
H6B H 0.613191 0.693743 0.364913 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4780(8) 0.6683(8) 0.3753(4) 0.021(3) Uani 1 1 d . . . . .
C8 C 0.4043(9) 0.6706(10) 0.3752(4) 0.015(4) Uani 1 1 d . . . . .
C9 C 0.4019(8) 0.7370(9) 0.3758(4) 0.019(4) Uani 1 1 d . . . . .
H9A H 0.447029 0.784142 0.376537 0.023 Uiso 1 1 calc R U . . .
C10 C 0.5620(9) 0.8250(9) 0.5623(4) 0.023(4) Uani 1 1 d . . . . .
H10A H 0.528947 0.823263 0.544855 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5443(8) 0.8295(8) 0.5969(4) 0.0141(12) Uani 1 1 d . . . . .
H11A H 0.500050 0.830871 0.602555 0.017 Uiso 1 1 calc R U . . .
C12 C 0.5942(9) 0.8321(8) 0.6234(4) 0.020(4) Uani 1 1 d . . . . .
H12A H 0.584351 0.836510 0.646760 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6571(8) 0.8279(7) 0.6139(5) 0.016(4) Uani 1 1 d . . . . .
C14 C 0.6713(10) 0.8230(9) 0.5781(5) 0.018(5) Uani 1 1 d . . . . .
H14A H 0.714079 0.819613 0.571711 0.022 Uiso 1 1 calc R U . . .
C15 C 0.7135(7) 0.8309(8) 0.6400(3) 0.017(3) Uani 1 1 d . . . . .
H15A H 0.699095 0.839701 0.662975 0.020 Uiso 1 1 calc R U . . .
H15B H 0.711090 0.781566 0.640464 0.020 Uiso 1 1 calc R U . . .
C16 C 0.8441(8) 0.8751(8) 0.6160(4) 0.0141(12) Uani 1 1 d . . . . .
C17 C 0.9238(9) 0.9410(9) 0.6134(4) 0.014(4) Uani 1 1 d . . . . .
C18 C 0.9430(9) 1.0177(9) 0.6131(4) 0.0141(12) Uani 1 1 d . . . . .
H18A H 0.903885 1.029505 0.612751 0.017 Uiso 1 1 calc R U . . .
C19 C 0.4960(7) 0.7188(7) 0.4744(3) 0.014(3) Uani 1 1 d . . . . .
C20 C 0.4109(8) 0.6916(9) 0.4739(4) 0.013(3) Uani 1 1 d . . . . .
C21 C 0.3589(9) 0.6141(9) 0.4739(4) 0.0141(12) Uani 1 1 d . . . . .
H21A H 0.375913 0.578853 0.473882 0.017 Uiso 1 1 calc R U . . .
C22 C 0.8402(7) 0.9622(8) 0.5131(4) 0.0141(12) Uani 1 1 d . . . . .
C23 C 0.9231(7) 0.9834(8) 0.5146(4) 0.009(3) Uani 1 1 d . . . . .
C24 C 0.9419(8) 0.9251(8) 0.5146(4) 0.0141(12) Uani 1 1 d . . . . .
H24A H 0.902308 0.874341 0.514640 0.017 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
Cd O5 2.265(11) . ?
Cd O8 2.288(8) . ?
Cd O3 2.302(10) . ?
Cd O7 2.305(8) . ?
Cd N1 2.317(16) . ?
Cd N3 2.320(16) . ?
O1 C7 1.208(16) . ?
O2 C16 1.213(16) . ?
O3 C19 1.266(16) . ?
O4 C19 1.250(14) . ?
O5 C22 1.239(16) . ?
O6 C22 1.272(14) . ?
O7 H7B 0.8502 . ?
O7 H7C 0.8500 . ?
O8 H8B 0.9298 . ?
O8 H8C 0.9298 . ?
O9 H9B 0.8495 . ?
O9 H9C 0.8494 . ?
O11 H11B 0.8499 . ?
O11 H11C 0.8506 . ?
O12 H12C 0.8503 . ?
O12 H12D 0.8500 . ?
O13 H13A 0.8498 . ?
O13 H13B 0.8501 . ?
N1 C5 1.34(2) . ?
N1 C1 1.358(19) . ?
N2 C7 1.344(18) . ?
N2 C6 1.459(16) . ?
N2 H2A 0.8600 . ?
N3 C10 1.333(19) . ?
N3 C14 1.33(2) . ?
N4 C16 1.388(16) . ?
N4 C15 1.454(16) . ?
N4 H4A 0.8600 . ?
C1 C2 1.37(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.35(2) . ?
C2 H2B 0.9300 . ?
C3 C4 1.40(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.38(2) . ?
C4 C6 1.510(19) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.51(2) . ?
C8 C9 1.36(2) . ?
C8 C9 1.43(2) 3_565 ?
C9 H9A 0.9300 . ?
C10 C11 1.39(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.412(19) . ?
C11 H11A 0.9300 . ?
C12 C13 1.36(2) . ?
C12 H12A 0.9300 . ?
C13 C14 1.41(3) . ?
C13 C15 1.491(19) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.49(2) . ?
C17 C18 1.36(2) 2_765 ?
C17 C18 1.39(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.517(18) . ?
C20 C21 1.377(19) . ?
C20 C21 1.392(18) 2_665 ?
C21 H21A 0.9300 . ?
C22 C23 1.503(17) . ?
C23 C24 1.381(18) 3_675 ?
C23 C24 1.402(17) . ?
C24 H24A 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
O5 Cd O8 88.7(4) . . ?
O5 Cd O3 176.5(5) . . ?
O8 Cd O3 92.5(4) . . ?
O5 Cd O7 89.4(4) . . ?
O8 Cd O7 178.1(5) . . ?
O3 Cd O7 89.4(4) . . ?
O5 Cd N1 90.6(5) . . ?
O8 Cd N1 88.3(5) . . ?
O3 Cd N1 86.1(5) . . ?
O7 Cd N1 91.7(4) . . ?
O5 Cd N3 93.3(5) . . ?
O8 Cd N3 95.3(5) . . ?
O3 Cd N3 89.9(5) . . ?
O7 Cd N3 84.8(4) . . ?
N1 Cd N3 174.7(5) . . ?
C19 O3 Cd 123.1(8) . . ?
C22 O5 Cd 127.2(9) . . ?
Cd O7 H7B 109.7 . . ?
Cd O7 H7C 109.7 . . ?
H7B O7 H7C 108.2 . . ?
Cd O8 H8B 119.8 . . ?
Cd O8 H8C 120.2 . . ?
H8B O8 H8C 120.0 . . ?
H9B O9 H9C 110.0 . . ?
H11B O11 H11C 110.3 . . ?
H12C O12 H12D 108.0 . . ?
H13A O13 H13B 108.4 . . ?
C5 N1 C1 117.2(17) . . ?
C5 N1 Cd 116.9(13) . . ?
C1 N1 Cd 125.9(11) . . ?
C7 N2 C6 123.4(11) . . ?
C7 N2 H2A 118.3 . . ?
C6 N2 H2A 118.3 . . ?
C10 N3 C14 119.4(17) . . ?
C10 N3 Cd 121.7(12) . . ?
C14 N3 Cd 118.2(12) . . ?
C16 N4 C15 122.5(11) . . ?
C16 N4 H4A 118.8 . . ?
C15 N4 H4A 118.8 . . ?
N1 C1 C2 120.6(16) . . ?
N1 C1 H1A 119.7 . . ?
C2 C1 H1A 119.7 . . ?
C3 C2 C1 122.1(15) . . ?
C3 C2 H2B 119.0 . . ?
C1 C2 H2B 119.0 . . ?
C2 C3 C4 118.3(16) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C5 C4 C3 117.2(15) . . ?
C5 C4 C6 119.3(14) . . ?
C3 C4 C6 123.4(14) . . ?
N1 C5 C4 124.6(18) . . ?
N1 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
N2 C6 C4 110.3(11) . . ?
N2 C6 H6A 109.6 . . ?
C4 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C4 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O1 C7 N2 123.8(13) . . ?
O1 C7 C8 122.5(14) . . ?
N2 C7 C8 113.7(13) . . ?
C9 C8 C9 120.5(16) . 3_565 ?
C9 C8 C7 123.3(15) . . ?
C9 C8 C7 116.1(15) 3_565 . ?
C8 C9 C8 119.4(16) . 2_665 ?
C8 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 2_665 . ?
N3 C10 C11 121.9(16) . . ?
N3 C10 H10A 119.0 . . ?
C11 C10 H10A 119.0 . . ?
C10 C11 C12 119.2(14) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
C13 C12 C11 118.3(15) . . ?
C13 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C12 C13 C14 119.3(15) . . ?
C12 C13 C15 122.2(15) . . ?
C14 C13 C15 118.5(14) . . ?
N3 C14 C13 121.8(17) . . ?
N3 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
N4 C15 C13 113.6(11) . . ?
N4 C15 H15A 108.9 . . ?
C13 C15 H15A 108.9 . . ?
N4 C15 H15B 108.9 . . ?
C13 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
O2 C16 N4 121.3(13) . . ?
O2 C16 C17 123.0(13) . . ?
N4 C16 C17 115.5(12) . . ?
C18 C17 C18 117.6(16) 2_765 . ?
C18 C17 C16 117.7(15) 2_765 . ?
C18 C17 C16 124.6(15) . . ?
C17 C18 C17 122.4(16) 3_675 . ?
C17 C18 H18A 118.8 3_675 . ?
C17 C18 H18A 118.8 . . ?
O4 C19 O3 124.2(12) . . ?
O4 C19 C20 117.5(12) . . ?
O3 C19 C20 118.3(12) . . ?
C21 C20 C21 120.6(14) . 2_665 ?
C21 C20 C19 119.3(14) . . ?
C21 C20 C19 120.1(14) 2_665 . ?
C20 C21 C20 119.4(14) . 3_565 ?
C20 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 3_565 . ?
O5 C22 O6 125.9(12) . . ?
O5 C22 C23 117.2(11) . . ?
O6 C22 C23 116.9(12) . . ?
C24 C23 C24 117.1(14) 3_675 . ?
C24 C23 C22 123.6(13) 3_675 . ?
C24 C23 C22 119.2(13) . . ?
C23 C24 C23 122.9(14) 2_765 . ?
C23 C24 H24A 118.6 2_765 . ?
C23 C24 H24A 118.6 . . ?

_refine_diff_density_max         1.614
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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 2305027'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2023-11-01 deposited with the CCDC.	2023-12-18 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            'C41 H36 Cd N6 O9'
_chemical_formula_weight         869.16

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                   10.6729(2)
_cell_length_b                   27.5687(4)
_cell_length_c                   13.9401(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.0009(9)
_cell_angle_gamma                90
_cell_volume                     3900.93(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.99

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38002
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.477
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9706
_reflns_number_gt                5760
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9706
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Cd Cd 0.98956(2) 0.04495(2) 0.30896(2) 0.02859(9) Uani 1 1 d . . . . .
O1 O 0.5514(3) 0.19148(10) 0.2839(2) 0.0622(9) Uani 1 1 d . . . . .
O2 O 0.2094(4) 0.14958(11) 0.5609(2) 0.0765(10) Uani 1 1 d . . . . .
O3 O 0.4518(3) 0.35954(10) 0.3778(2) 0.0627(9) Uani 1 1 d . . . . .
O4 O 1.1299(2) 0.10222(9) 0.2452(2) 0.0512(8) Uani 1 1 d . . . . .
O5 O 0.9426(2) 0.12668(8) 0.26103(19) 0.0406(6) Uani 1 1 d . . . . .
O6 O 1.3154(3) 0.49747(9) 0.1674(2) 0.0467(7) Uani 1 1 d . . . . .
O7 O 1.4728(2) 0.46459(8) 0.11849(19) 0.0391(6) Uani 1 1 d . . . . .
O8 O 1.0551(3) 0.07409(9) 0.47030(19) 0.0491(7) Uani 1 1 d . . . . .
H8B H 1.032184 0.103689 0.468817 0.059 Uiso 1 1 d R U . . .
H8C H 1.138693 0.073050 0.492577 0.059 Uiso 1 1 d R U . . .
O9 O 0.7207(3) 0.17946(10) 0.1752(2) 0.0608(9) Uani 1 1 d . . . . .
H9C H 0.789089 0.163400 0.206523 0.073 Uiso 1 1 d R U . . .
H9D H 0.664579 0.176390 0.206703 0.073 Uiso 1 1 d R U . . .
N1 N 0.7706(3) 0.03880(10) 0.3220(2) 0.0346(7) Uani 1 1 d . . . . .
N2 N 0.3962(3) 0.13489(11) 0.2730(2) 0.0364(7) Uani 1 1 d . . . . .
H2A H 0.328331 0.126626 0.290070 0.044 Uiso 1 1 calc R U . . .
N3 N 0.2081(3) 0.21955(12) 0.6394(2) 0.0450(9) Uani 1 1 d . . . . .
H3A H 0.221516 0.250333 0.640382 0.054 Uiso 1 1 calc R U . . .
N5 N 0.2638(3) 0.37069(11) 0.4148(2) 0.0438(8) Uani 1 1 d . . . . .
H5A H 0.208053 0.358376 0.441170 0.053 Uiso 1 1 calc R U . . .
N6 N 0.3990(3) 0.47967(11) 0.6404(2) 0.0380(8) Uani 1 1 d . . . . .
C1 C 0.7417(4) 0.00838(14) 0.3857(3) 0.0446(10) Uani 1 1 d . . . . .
H1A H 0.807721 -0.011834 0.424635 0.054 Uiso 1 1 calc R U . . .
C2 C 0.6180(4) 0.00543(15) 0.3968(3) 0.0547(12) Uani 1 1 d . . . . .
H2B H 0.600976 -0.016482 0.441976 0.066 Uiso 1 1 calc R U . . .
C3 C 0.5204(4) 0.03544(15) 0.3400(3) 0.0468(11) Uani 1 1 d . . . . .
H3B H 0.436267 0.034003 0.346430 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5474(3) 0.06758(12) 0.2737(3) 0.0322(8) Uani 1 1 d . . . . .
C5 C 0.6735(3) 0.06760(13) 0.2678(3) 0.0329(9) Uani 1 1 d . . . . .
H5B H 0.692783 0.089139 0.222951 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4451(3) 0.10186(13) 0.2112(3) 0.0383(9) Uani 1 1 d . . . . .
H6B H 0.482747 0.120581 0.167979 0.046 Uiso 1 1 calc R U . . .
H6C H 0.371905 0.083293 0.168272 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4533(3) 0.17740(14) 0.3040(3) 0.0378(9) Uani 1 1 d . . . . .
C8 C 0.3923(3) 0.20812(13) 0.3660(3) 0.0335(9) Uani 1 1 d . . . . .
C9 C 0.3320(3) 0.18870(13) 0.4316(3) 0.0344(9) Uani 1 1 d . . . . .
H9A H 0.324021 0.155224 0.435486 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2829(3) 0.21851(13) 0.4921(3) 0.0341(9) Uani 1 1 d . . . . .
C11 C 0.2898(3) 0.26841(13) 0.4831(3) 0.0352(9) Uani 1 1 d . . . . .
H11A H 0.254586 0.288484 0.521859 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3486(3) 0.28869(13) 0.4167(3) 0.0327(9) Uani 1 1 d . . . . .
C13 C 0.4019(3) 0.25835(13) 0.3600(3) 0.0366(9) Uani 1 1 d . . . . .
H13A H 0.444662 0.271755 0.317419 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2294(4) 0.19335(14) 0.5664(3) 0.0407(10) Uani 1 1 d . . . . .
C15 C 0.1625(4) 0.19795(16) 0.7183(3) 0.0539(12) Uani 1 1 d . . . . .
H15A H 0.107332 0.221194 0.738647 0.065 Uiso 1 1 calc R U . A 1
H15B H 0.108730 0.169808 0.690931 0.065 Uiso 1 1 calc R U . A 1
N4 N 0.4264(17) 0.1282(9) 0.8912(10) 0.194(8) Uani 0.744(9) 1 d . . P B 1
C16 C 0.2654(7) 0.1838(4) 0.8032(6) 0.057(2) Uani 0.744(9) 1 d . . P B 1
C17 C 0.3154(8) 0.2162(4) 0.8826(6) 0.090(3) Uani 0.744(9) 1 d . . P B 1
H17A H 0.277996 0.246870 0.879932 0.108 Uiso 0.744(9) 1 calc R U P B 1
C18 C 0.4201(11) 0.2032(6) 0.9650(7) 0.127(5) Uani 0.744(9) 1 d . . P B 1
H18A H 0.455718 0.224450 1.018352 0.153 Uiso 0.744(9) 1 calc R U P B 1
C19 C 0.4659(14) 0.1597(9) 0.9639(12) 0.125(5) Uani 0.744(9) 1 d . . P B 1
H19A H 0.533682 0.150070 1.020544 0.150 Uiso 0.744(9) 1 calc R U P B 1
C20 C 0.3315(13) 0.1427(7) 0.8155(10) 0.125(5) Uani 0.744(9) 1 d . . P B 1
H20A H 0.305621 0.121212 0.761514 0.150 Uiso 0.744(9) 1 calc R U P B 1
N4' N 0.481(2) 0.1379(13) 0.933(3) 0.074(5) Uani 0.256(9) 1 d . . P B 2
C16' C 0.278(3) 0.1560(16) 0.801(3) 0.074(5) Uani 0.256(9) 1 d . . P B 2
C17' C 0.2558(19) 0.1130(8) 0.7824(15) 0.057(6) Uani 0.256(9) 1 d . . P B 2
H17B H 0.181931 0.102338 0.731478 0.068 Uiso 0.256(9) 1 calc R U P B 2
C18' C 0.352(2) 0.0792(9) 0.845(2) 0.081(8) Uani 0.256(9) 1 d . . P B 2
H18B H 0.344634 0.045793 0.836252 0.097 Uiso 0.256(9) 1 calc R U P B 2
C19' C 0.454(2) 0.1002(11) 0.9168(19) 0.074(5) Uani 0.256(9) 1 d . . P B 2
H19B H 0.511088 0.078357 0.959812 0.089 Uiso 0.256(9) 1 calc R U P B 2
C20' C 0.3922(19) 0.1747(11) 0.871(2) 0.074(5) Uani 0.256(9) 1 d . . P B 2
H20B H 0.410207 0.207700 0.877986 0.089 Uiso 0.256(9) 1 calc R U P B 2
C21 C 0.3619(4) 0.34285(14) 0.4022(3) 0.0402(10) Uani 1 1 d . . . . .
C22 C 0.2522(4) 0.42145(14) 0.3841(3) 0.0502(11) Uani 1 1 d . . . . .
H22A H 0.159626 0.428534 0.351950 0.060 Uiso 1 1 calc R U . . .
H22B H 0.296631 0.425634 0.333561 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3061(4) 0.45823(13) 0.4657(3) 0.0367(9) Uani 1 1 d . . . . .
C24 C 0.3151(4) 0.50616(14) 0.4389(3) 0.0485(11) Uani 1 1 d . . . . .
H24A H 0.288123 0.515192 0.371337 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3644(4) 0.54050(15) 0.5132(4) 0.0556(12) Uani 1 1 d . . . . .
H25A H 0.369909 0.572940 0.496608 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4053(4) 0.52560(14) 0.6120(3) 0.0479(11) Uani 1 1 d . . . . .
H26A H 0.439060 0.548753 0.661855 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3490(4) 0.44702(13) 0.5664(3) 0.0366(9) Uani 1 1 d . . . . .
H27A H 0.343364 0.414876 0.584853 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0464(3) 0.13411(13) 0.2377(3) 0.0344(9) Uani 1 1 d . . . . .
C29 C 1.0672(3) 0.18351(12) 0.1994(3) 0.0304(8) Uani 1 1 d . . . . .
C30 C 1.1264(3) 0.18835(12) 0.1247(3) 0.0332(9) Uani 1 1 d . . . . .
H30A H 1.147836 0.160863 0.094392 0.040 Uiso 1 1 calc R U . . .
C31 C 1.1540(3) 0.23403(12) 0.0948(3) 0.0352(9) Uani 1 1 d . . . . .
H31A H 1.192079 0.236908 0.043368 0.042 Uiso 1 1 calc R U . . .
C32 C 1.1255(3) 0.27571(12) 0.1408(3) 0.0307(8) Uani 1 1 d . . . . .
C33 C 1.0623(3) 0.27027(13) 0.2139(3) 0.0340(9) Uani 1 1 d . . . . .
H33A H 1.040040 0.297582 0.244206 0.041 Uiso 1 1 calc R U . . .
C34 C 1.0325(3) 0.22489(13) 0.2416(3) 0.0349(9) Uani 1 1 d . . . . .
H34A H 0.988470 0.221935 0.289330 0.042 Uiso 1 1 calc R U . . .
C35 C 1.1727(3) 0.32440(12) 0.1201(3) 0.0313(8) Uani 1 1 d . . . . .
C36 C 1.2920(4) 0.32847(13) 0.1011(3) 0.0455(11) Uani 1 1 d . . . . .
H36A H 1.334675 0.300699 0.089468 0.055 Uiso 1 1 calc R U . . .
C37 C 1.3482(4) 0.37334(13) 0.0991(3) 0.0437(10) Uani 1 1 d . . . . .
H37A H 1.428329 0.375220 0.085978 0.052 Uiso 1 1 calc R U . . .
C38 C 1.2891(3) 0.41526(12) 0.1159(3) 0.0296(8) Uani 1 1 d . . . . .
C39 C 1.1655(3) 0.41148(12) 0.1284(3) 0.0367(9) Uani 1 1 d . . . . .
H39A H 1.121048 0.439455 0.136342 0.044 Uiso 1 1 calc R U . . .
C40 C 1.1075(3) 0.36671(12) 0.1291(3) 0.0367(9) Uani 1 1 d . . . . .
H40A H 1.023585 0.364997 0.135809 0.044 Uiso 1 1 calc R U . . .
C41 C 1.3615(4) 0.46226(12) 0.1332(3) 0.0314(8) Uani 1 1 d . . . . .


_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
Cd O8 2.285(2) . ?
Cd N6 2.348(3) 4_665 ?
Cd O5 2.360(2) . ?
Cd O6 2.394(2) 2_745 ?
Cd N1 2.406(3) . ?
Cd O7 2.417(2) 2_745 ?
Cd O4 2.520(2) . ?
Cd C41 2.753(3) 2_745 ?
O1 C7 1.228(4) . ?
O2 C14 1.224(4) . ?
O3 C21 1.203(4) . ?
O4 C28 1.234(4) . ?
O5 C28 1.264(4) . ?
O6 C41 1.248(4) . ?
O7 C41 1.268(4) . ?
O8 H8B 0.8502 . ?
O8 H8C 0.8501 . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?
N1 C1 1.325(4) . ?
N1 C5 1.339(4) . ?
N2 C7 1.330(4) . ?
N2 C6 1.456(4) . ?
N2 H2A 0.8600 . ?
N3 C14 1.324(5) . ?
N3 C15 1.460(5) . ?
N3 H3A 0.8600 . ?
N5 C21 1.353(5) . ?
N5 C22 1.457(4) . ?
N5 H5A 0.8600 . ?
N6 C26 1.334(5) . ?
N6 C27 1.349(4) . ?
C1 C2 1.378(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.374(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.374(5) . ?
C4 C6 1.502(5) . ?
C5 H5B 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.495(5) . ?
C8 C9 1.379(5) . ?
C8 C13 1.393(5) . ?
C9 C10 1.391(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.385(5) . ?
C10 C14 1.498(5) . ?
C11 C12 1.386(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.388(5) . ?
C12 C21 1.520(5) . ?
C13 H13A 0.9300 . ?
C15 C16 1.398(8) . ?
C15 C16' 1.82(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N4 C20 1.280(15) . ?
N4 C19 1.30(2) . ?
C16 C20 1.319(16) . ?
C16 C17 1.394(11) . ?
C17 C18 1.380(13) . ?
C17 H17A 0.9300 . ?
C18 C19 1.298(17) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
N4' C19' 1.08(4) . ?
N4' C20' 1.47(4) . ?
C16' C17' 1.22(4) . ?
C16' C20' 1.40(4) . ?
C17' C18' 1.46(3) . ?
C17' H17B 0.9300 . ?
C18' C19' 1.36(4) . ?
C18' H18B 0.9300 . ?
C19' H19B 0.9300 . ?
C20' H20B 0.9300 . ?
C22 C23 1.500(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C27 1.371(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.381(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.374(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.504(5) . ?
C29 C30 1.380(5) . ?
C29 C34 1.385(5) . ?
C30 C31 1.387(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.394(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.393(5) . ?
C32 C35 1.493(4) . ?
C33 C34 1.375(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.383(5) . ?
C35 C40 1.384(5) . ?
C36 C37 1.379(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.371(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.387(5) . ?
C38 C41 1.490(4) . ?
C39 C40 1.383(4) . ?
C39 H39A 0.9300 . ?
C40 H40A 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
O8 Cd N6 173.15(10) . 4_665 ?
O8 Cd O5 85.22(9) . . ?
N6 Cd O5 90.40(10) 4_665 . ?
O8 Cd O6 93.91(9) . 2_745 ?
N6 Cd O6 92.93(10) 4_665 2_745 ?
O5 Cd O6 131.35(9) . 2_745 ?
O8 Cd N1 87.65(10) . . ?
N6 Cd N1 86.93(10) 4_665 . ?
O5 Cd N1 87.86(9) . . ?
O6 Cd N1 140.78(9) 2_745 . ?
O8 Cd O7 87.11(9) . 2_745 ?
N6 Cd O7 96.75(9) 4_665 2_745 ?
O5 Cd O7 170.79(8) . 2_745 ?
O6 Cd O7 54.29(8) 2_745 2_745 ?
N1 Cd O7 86.74(9) . 2_745 ?
O8 Cd O4 95.30(9) . . ?
N6 Cd O4 86.21(10) 4_665 . ?
O5 Cd O4 53.07(8) . . ?
O6 Cd O4 78.74(9) 2_745 . ?
N1 Cd O4 140.21(9) . . ?
O7 Cd O4 132.99(8) 2_745 . ?
O8 Cd C41 91.68(10) . 2_745 ?
N6 Cd C41 94.34(10) 4_665 2_745 ?
O5 Cd C41 157.88(10) . 2_745 ?
O6 Cd C41 26.91(9) 2_745 2_745 ?
N1 Cd C41 113.93(10) . 2_745 ?
O7 Cd C41 27.41(9) 2_745 2_745 ?
O4 Cd C41 105.65(10) . 2_745 ?
C28 O4 Cd 89.1(2) . . ?
C28 O5 Cd 95.8(2) . . ?
C41 O6 Cd 92.8(2) . 2_755 ?
C41 O7 Cd 91.2(2) . 2_755 ?
Cd O8 H8B 108.4 . . ?
Cd O8 H8C 108.4 . . ?
H8B O8 H8C 107.6 . . ?
H9C O9 H9D 108.2 . . ?
C1 N1 C5 117.0(3) . . ?
C1 N1 Cd 121.9(2) . . ?
C5 N1 Cd 121.1(2) . . ?
C7 N2 C6 122.1(3) . . ?
C7 N2 H2A 118.9 . . ?
C6 N2 H2A 118.9 . . ?
C14 N3 C15 122.2(3) . . ?
C14 N3 H3A 118.9 . . ?
C15 N3 H3A 118.9 . . ?
C21 N5 C22 120.4(3) . . ?
C21 N5 H5A 119.8 . . ?
C22 N5 H5A 119.8 . . ?
C26 N6 C27 116.8(3) . . ?
C26 N6 Cd 121.9(3) . 4_566 ?
C27 N6 Cd 121.1(2) . 4_566 ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2B 120.6 . . ?
C1 C2 H2B 120.6 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3B 120.1 . . ?
C4 C3 H3B 120.1 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C6 121.0(3) . . ?
C3 C4 C6 122.0(3) . . ?
N1 C5 C4 124.6(3) . . ?
N1 C5 H5B 117.7 . . ?
C4 C5 H5B 117.7 . . ?
N2 C6 C4 112.3(3) . . ?
N2 C6 H6B 109.1 . . ?
C4 C6 H6B 109.1 . . ?
N2 C6 H6C 109.1 . . ?
C4 C6 H6C 109.1 . . ?
H6B C6 H6C 107.9 . . ?
O1 C7 N2 122.8(3) . . ?
O1 C7 C8 120.5(3) . . ?
N2 C7 C8 116.7(3) . . ?
C9 C8 C13 118.9(3) . . ?
C9 C8 C7 122.6(3) . . ?
C13 C8 C7 118.4(3) . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 C14 124.4(3) . . ?
C9 C10 C14 116.2(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 C21 124.5(3) . . ?
C13 C12 C21 116.4(3) . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13A 119.5 . . ?
C8 C13 H13A 119.5 . . ?
O2 C14 N3 121.2(4) . . ?
O2 C14 C10 120.6(4) . . ?
N3 C14 C10 118.1(3) . . ?
C16 C15 N3 113.2(4) . . ?
N3 C15 C16' 114.7(12) . . ?
C16 C15 H15A 108.9 . . ?
N3 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N3 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C20 N4 C19 114.6(17) . . ?
C20 C16 C17 112.9(9) . . ?
C20 C16 C15 126.7(11) . . ?
C17 C16 C15 120.1(8) . . ?
C18 C17 C16 120.5(10) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C19 C18 C17 116.2(12) . . ?
C19 C18 H18A 121.9 . . ?
C17 C18 H18A 121.9 . . ?
C18 C19 N4 126.4(16) . . ?
C18 C19 H19A 116.8 . . ?
N4 C19 H19A 116.8 . . ?
N4 C20 C16 129.2(18) . . ?
N4 C20 H20A 115.4 . . ?
C16 C20 H20A 115.4 . . ?
C19' N4' C20' 117(2) . . ?
C17' C16' C20' 125(3) . . ?
C17' C16' C15 116(2) . . ?
C20' C16' C15 119(3) . . ?
C16' C17' C18' 116(2) . . ?
C16' C17' H17B 122.1 . . ?
C18' C17' H17B 122.1 . . ?
C19' C18' C17' 115(2) . . ?
C19' C18' H18B 122.4 . . ?
C17' C18' H18B 122.4 . . ?
N4' C19' C18' 131(3) . . ?
N4' C19' H19B 114.4 . . ?
C18' C19' H19B 114.4 . . ?
C16' C20' N4' 115(3) . . ?
C16' C20' H20B 122.6 . . ?
N4' C20' H20B 122.6 . . ?
O3 C21 N5 122.4(4) . . ?
O3 C21 C12 121.9(4) . . ?
N5 C21 C12 115.6(3) . . ?
N5 C22 C23 116.6(3) . . ?
N5 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
N5 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C27 C23 C24 117.5(4) . . ?
C27 C23 C22 123.6(3) . . ?
C24 C23 C22 118.9(3) . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C26 C25 C24 118.4(4) . . ?
C26 C25 H25A 120.8 . . ?
C24 C25 H25A 120.8 . . ?
N6 C26 C25 123.5(4) . . ?
N6 C26 H26A 118.3 . . ?
C25 C26 H26A 118.3 . . ?
N6 C27 C23 124.1(3) . . ?
N6 C27 H27A 117.9 . . ?
C23 C27 H27A 117.9 . . ?
O4 C28 O5 122.0(3) . . ?
O4 C28 C29 119.5(3) . . ?
O5 C28 C29 118.4(3) . . ?
C30 C29 C34 119.0(3) . . ?
C30 C29 C28 120.5(3) . . ?
C34 C29 C28 120.4(3) . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C33 C32 C31 118.1(3) . . ?
C33 C32 C35 120.4(3) . . ?
C31 C32 C35 121.2(3) . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34A 119.5 . . ?
C29 C34 H34A 119.5 . . ?
C36 C35 C40 117.9(3) . . ?
C36 C35 C32 119.7(3) . . ?
C40 C35 C32 122.1(3) . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
C38 C37 C36 121.8(3) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C39 117.6(3) . . ?
C37 C38 C41 121.2(3) . . ?
C39 C38 C41 120.7(3) . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C35 120.9(3) . . ?
C39 C40 H40A 119.6 . . ?
C35 C40 H40A 119.6 . . ?
O6 C41 O7 121.5(3) . . ?
O6 C41 C38 119.5(3) . . ?
O7 C41 C38 118.9(3) . . ?
O6 C41 Cd 60.28(18) . 2_755 ?
O7 C41 Cd 61.35(17) . 2_755 ?
C38 C41 Cd 172.4(2) . 2_755 ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.091

