# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2151098'
loop_
_audit_author_name
_audit_author_address
'Wei Jiang'
;Jilin Normal University
China
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H52 Cd N3 O16'
_chemical_formula_sum            'C47 H52 Cd N3 O16'
_chemical_formula_weight         1119.4975
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
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                   21.479(4)
_cell_length_b                   7.9353(16)
_cell_length_c                   32.660(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.015(4)
_cell_angle_gamma                90
_cell_volume                     5376.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    257
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            35352
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.194
_diffrn_reflns_theta_min         1.026
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  multi-scan
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6043
_reflns_number_total             11906
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         11906
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1695
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.02166(11) -0.2577(4) -0.03179(6) 0.0374(10) Uani 1 1 d G . . . .
H1 H -0.0457 -0.2580 -0.0599 0.045 Uiso 1 1 calc R U . . .
C2 C 0.04090(12) -0.3205(4) -0.02117(7) 0.0372(10) Uani 1 1 d G . . . .
C3 C 0.07690(10) -0.3201(4) 0.02086(8) 0.0394(10) Uani 1 1 d G . . . .
C4 C 0.05033(12) -0.2570(4) 0.05227(6) 0.0446(11) Uani 1 1 d G . . . .
H4 H 0.0744 -0.2568 0.0804 0.054 Uiso 1 1 calc R U . . .
C5 C -0.01223(12) -0.1943(4) 0.04165(7) 0.0403(11) Uani 1 1 d G . . . .
C6 C -0.04822(10) -0.1947(4) -0.00037(8) 0.0380(10) Uani 1 1 d G . . . .
C7 C 0.0686(2) -0.3819(6) -0.05622(14) 0.0452(11) Uani 1 1 d . . . . .
H7A H 0.0858 -0.4947 -0.0500 0.054 Uiso 1 1 calc R U . . .
H7B H 0.0354 -0.3851 -0.0828 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1450(2) -0.3877(7) 0.03290(16) 0.0551(13) Uani 1 1 d . . . . .
H8A H 0.1440 -0.5093 0.0356 0.066 Uiso 1 1 calc R U . . .
H8B H 0.1661 -0.3605 0.0108 0.066 Uiso 1 1 calc R U . . .
C9 C -0.0375(2) -0.1160(6) 0.07673(14) 0.0516(12) Uani 1 1 d . . . . .
H9A H -0.0157 -0.0101 0.0858 0.062 Uiso 1 1 calc R U . . .
H9B H -0.0834 -0.0940 0.0665 0.062 Uiso 1 1 calc R U . . .
C10 C -0.1159(2) -0.1237(6) -0.01349(14) 0.0426(11) Uani 1 1 d . . . . .
H10A H -0.1157 -0.0075 -0.0042 0.051 Uiso 1 1 calc R U . . .
H10B H -0.1318 -0.1263 -0.0441 0.051 Uiso 1 1 calc R U . . .
C11 C 0.16398(13) -0.3271(4) -0.07944(9) 0.0467(12) Uani 1 1 d G . . . .
C12 C 0.14973(12) -0.4391(4) -0.11331(10) 0.0571(14) Uani 1 1 d G . . . .
H12 H 0.1079 -0.4787 -0.1237 0.069 Uiso 1 1 calc R U . . .
C13 C 0.19807(16) -0.4919(4) -0.13161(9) 0.0640(15) Uani 1 1 d G . . . .
H13 H 0.1885 -0.5668 -0.1543 0.077 Uiso 1 1 calc R U . . .
C14 C 0.26066(13) -0.4327(4) -0.11603(10) 0.0540(13) Uani 1 1 d G . . . .
C15 C 0.27491(11) -0.3207(5) -0.08215(11) 0.0673(15) Uani 1 1 d G . . . .
H15 H 0.3168 -0.2811 -0.0717 0.081 Uiso 1 1 calc R U . . .
C16 C 0.22657(15) -0.2679(4) -0.06386(9) 0.0631(15) Uani 1 1 d G . . . .
H16 H 0.2361 -0.1930 -0.0412 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3143(3) -0.4936(8) -0.1342(2) 0.0680(16) Uani 1 1 d . . . . .
C18 C 0.24489(11) -0.3456(4) 0.08395(11) 0.0539(13) Uani 1 1 d G . . . .
C19 C 0.27826(14) -0.4481(4) 0.06241(9) 0.0587(14) Uani 1 1 d G . . . .
H19 H 0.2559 -0.5094 0.0389 0.070 Uiso 1 1 calc R U . . .
C20 C 0.34505(14) -0.4590(4) 0.07597(10) 0.0613(14) Uani 1 1 d G . . . .
H20 H 0.3674 -0.5276 0.0616 0.074 Uiso 1 1 calc R U . . .
C21 C 0.37846(11) -0.3673(4) 0.11106(11) 0.0562(13) Uani 1 1 d G . . . .
C22 C 0.34509(15) -0.2648(4) 0.13260(10) 0.0684(16) Uani 1 1 d G . . . .
H22 H 0.3674 -0.2034 0.1561 0.082 Uiso 1 1 calc R U . . .
C23 C 0.27831(15) -0.2539(4) 0.11905(10) 0.0707(17) Uani 1 1 d G . . . .
H23 H 0.2560 -0.1853 0.1335 0.085 Uiso 1 1 calc R U . . .
C24 C 0.4513(3) -0.3714(8) 0.12405(19) 0.0632(15) Uani 1 1 d . . . . .
C25 C -0.04096(17) -0.1783(4) 0.14679(8) 0.0563(13) Uani 1 1 d G . . . .
C26 C -0.02136(18) -0.2851(4) 0.18147(10) 0.0702(17) Uani 1 1 d G . . . .
H26 H -0.0009 -0.3863 0.1788 0.084 Uiso 1 1 calc R U . . .
C27 C -0.03229(19) -0.2408(4) 0.22019(8) 0.0739(17) Uani 1 1 d G . . . .
H27 H -0.0192 -0.3123 0.2434 0.089 Uiso 1 1 calc R U . . .
C28 C -0.06280(18) -0.0895(5) 0.22424(8) 0.0581(14) Uani 1 1 d G . . . .
C29 C -0.08240(17) 0.0173(4) 0.18956(10) 0.0654(15) Uani 1 1 d G . . . .
H29 H -0.1028 0.1185 0.1923 0.079 Uiso 1 1 calc R U . . .
C30 C -0.07147(17) -0.0270(4) 0.15084(8) 0.0630(15) Uani 1 1 d G . . . .
H30 H -0.0846 0.0445 0.1276 0.076 Uiso 1 1 calc R U . . .
C31 C -0.21778(12) -0.1652(4) 0.00149(10) 0.0441(11) Uani 1 1 d G . . . .
C32 C -0.24788(16) -0.0450(4) -0.02799(9) 0.0551(13) Uani 1 1 d G . . . .
H32 H -0.2261 0.0013 -0.0465 0.066 Uiso 1 1 calc R U . . .
C33 C -0.31045(16) 0.0059(4) -0.02980(11) 0.0718(17) Uani 1 1 d G . . . .
H33 H -0.3306 0.0863 -0.0495 0.086 Uiso 1 1 calc R U . . .
C34 C -0.34293(12) -0.0634(5) -0.00213(14) 0.079(2) Uani 1 1 d G . . . .
C35 C -0.31283(16) -0.1835(5) 0.02735(12) 0.0762(17) Uani 1 1 d G . . . .
H35 H -0.3346 -0.2299 0.0459 0.091 Uiso 1 1 calc R U . . .
C36 C -0.25026(16) -0.2345(4) 0.02917(10) 0.0609(14) Uani 1 1 d G . . . .
H36 H -0.2301 -0.3149 0.0489 0.073 Uiso 1 1 calc R U . . .
C37 C -0.4093(4) 0.0000(13) -0.0040(4) 0.133(4) Uani 1 1 d . . . . .
C38 C -0.0720(3) -0.0371(8) 0.26658(17) 0.0581(14) Uani 1 1 d . . . . .
C39 C 0.6664(5) -0.0493(10) 0.1777(4) 0.129(4) Uani 1 1 d . . . . .
C40 C 0.7151(7) -0.0415(16) 0.1445(4) 0.227(6) Uani 1 1 d . . . . .
H40A H 0.6952 -0.1009 0.1188 0.341 Uiso 1 1 calc R U . . .
H40B H 0.7219 0.0739 0.1379 0.341 Uiso 1 1 calc R U . . .
H40C H 0.7557 -0.0929 0.1578 0.341 Uiso 1 1 calc R U . . .
C41 C 0.7541(5) 0.1131(14) 0.2207(3) 0.197(6) Uani 1 1 d . . . . .
H41A H 0.7574 0.1564 0.2486 0.296 Uiso 1 1 calc R U . . .
H41B H 0.7895 0.0382 0.2215 0.296 Uiso 1 1 calc R U . . .
H41C H 0.7553 0.2048 0.2017 0.296 Uiso 1 1 calc R U . . .
C42 C 0.6515(5) 0.0141(13) 0.2402(3) 0.169(5) Uani 1 1 d . . . . .
H42A H 0.6725 0.0740 0.2655 0.253 Uiso 1 1 calc R U . . .
H42B H 0.6101 0.0639 0.2279 0.253 Uiso 1 1 calc R U . . .
H42C H 0.6460 -0.1017 0.2469 0.253 Uiso 1 1 calc R U . . .
C43 C 0.0657(6) -0.3603(13) 0.3592(5) 0.222(7) Uani 1 1 d D . . . .
H43A H 0.0722 -0.3733 0.3314 0.332 Uiso 1 1 calc R U . . .
H43B H 0.0784 -0.2489 0.3695 0.332 Uiso 1 1 calc R U . . .
H43C H 0.0912 -0.4419 0.3780 0.332 Uiso 1 1 calc R U . . .
C44 C -0.0242(6) -0.3725(15) 0.3962(3) 0.223(8) Uani 1 1 d D . . . .
H44A H -0.0698 -0.3928 0.3892 0.334 Uiso 1 1 calc R U . . .
H44B H -0.0024 -0.4546 0.4165 0.334 Uiso 1 1 calc R U . . .
H44C H -0.0153 -0.2617 0.4080 0.334 Uiso 1 1 calc R U . . .
N1 N 0.6955(4) 0.0247(9) 0.2063(3) 0.142(3) Uani 1 1 d . . . . .
N2 N -0.0012(5) -0.3855(10) 0.3573(3) 0.169(4) Uani 1 1 d D . . . .
O1 O 0.47986(17) -0.2704(6) 0.15226(14) 0.0814(12) Uani 1 1 d . . . . .
O2 O 0.48083(18) -0.4728(6) 0.10694(14) 0.0827(12) Uani 1 1 d . . . . .
O3 O 0.3702(2) -0.4732(8) -0.11501(15) 0.1127(18) Uani 1 1 d . . . . .
O4 O 0.2991(2) -0.5629(6) -0.16971(16) 0.1039(16) Uani 1 1 d . . . . .
O5 O -0.4315(3) 0.1174(10) -0.0284(4) 0.228(5) Uani 1 1 d . . . . .
O6 O -0.4421(3) -0.0781(10) 0.0139(3) 0.187(4) Uani 1 1 d . . . . .
O7 O -0.0948(2) 0.1076(6) 0.26902(11) 0.0767(12) Uani 1 1 d . . . . .
O8 O -0.0557(2) -0.1318(5) 0.29779(11) 0.0789(12) Uani 1 1 d . . . . .
O9 O 0.11906(14) -0.2674(4) -0.05945(10) 0.0497(8) Uani 1 1 d . . . . .
O10 O 0.17989(15) -0.3166(5) 0.07169(11) 0.0623(10) Uani 1 1 d . . . . .
O11 O -0.02590(19) -0.2296(4) 0.11075(10) 0.0672(11) Uani 1 1 d . . . . .
O12 O -0.15663(14) -0.2233(4) 0.00548(10) 0.0472(8) Uani 1 1 d . . . . .
O13 O 0.6145(2) -0.1141(5) 0.16470(15) 0.0926(14) Uani 1 1 d . . . . .
Cd1 Cd 0.58276(2) -0.39239(5) 0.15987(2) 0.04657(14) 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
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C7 1.502(4) . ?
C3 C4 1.3900 . ?
C3 C8 1.510(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C9 1.522(4) . ?
C6 C10 1.513(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 O9 1.439(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 O10 1.412(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 O11 1.402(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 O12 1.434(5) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 O9 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.506(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C17 O3 1.212(7) . ?
C17 O4 1.248(7) . ?
C17 Cd1 2.715(5) 3_645 ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C18 O10 1.368(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C24 1.511(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C24 O1 1.255(7) . ?
C24 O2 1.244(7) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 O11 1.362(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C38 1.506(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 O12 1.366(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C37 1.498(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C37 O5 1.238(13) . ?
C37 O6 1.198(12) . ?
C38 O7 1.258(6) . ?
C38 O8 1.241(6) . ?
C38 Cd1 2.726(5) 2 ?
C39 C40 1.694(13) . ?
C39 N1 1.141(10) . ?
C39 O13 1.200(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 N1 1.412(10) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 N1 1.633(11) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 N2 1.435(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 N2 1.479(11) . ?
O1 Cd1 2.366(4) . ?
O2 Cd1 2.496(4) . ?
O3 Cd1 2.253(4) 3_645 ?
O4 Cd1 2.499(4) 3_645 ?
O7 Cd1 2.269(3) 2 ?
O8 Cd1 2.505(4) 2 ?
O13 Cd1 2.304(4) . ?
Cd1 C17 2.715(5) 3_645 ?
Cd1 C38 2.725(5) 2_545 ?
Cd1 O3 2.253(4) 3_645 ?
Cd1 O4 2.499(4) 3_645 ?
Cd1 O7 2.269(3) 2_545 ?
Cd1 O8 2.505(4) 2_545 ?

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
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C7 118.3(2) . . ?
C3 C2 C7 121.6(2) . . ?
C2 C3 C8 120.6(2) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C8 119.4(2) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C9 118.0(2) . . ?
C6 C5 C9 121.9(2) . . ?
C1 C6 C10 118.2(2) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C10 121.8(2) . . ?
C2 C7 H7A 110.2 . . ?
C2 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O9 C7 C2 107.8(3) . . ?
O9 C7 H7A 110.2 . . ?
O9 C7 H7B 110.2 . . ?
C3 C8 H8A 109.6 . . ?
C3 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O10 C8 C3 110.2(3) . . ?
O10 C8 H8A 109.6 . . ?
O10 C8 H8B 109.6 . . ?
C5 C9 H9A 110.1 . . ?
C5 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O11 C9 C5 108.0(3) . . ?
O11 C9 H9A 110.1 . . ?
O11 C9 H9B 110.1 . . ?
C6 C10 H10A 109.9 . . ?
C6 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O12 C10 C6 108.7(3) . . ?
O12 C10 H10A 109.9 . . ?
O12 C10 H10B 109.9 . . ?
C12 C11 C16 120.0 . . ?
O9 C11 C12 124.0(2) . . ?
O9 C11 C16 116.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 120.9(3) . . ?
C15 C14 C17 119.1(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C17 Cd1 174.9(4) . 3_645 ?
O3 C17 C14 120.6(5) . . ?
O3 C17 O4 121.7(5) . . ?
O3 C17 Cd1 55.1(3) . 3_645 ?
O4 C17 C14 117.7(6) . . ?
O4 C17 Cd1 66.7(3) . 3_645 ?
C19 C18 C23 120.0 . . ?
O10 C18 C19 124.8(3) . . ?
O10 C18 C23 115.0(3) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C24 119.7(3) . . ?
C22 C21 C24 120.2(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23 120.0 . . ?
O1 C24 C21 117.8(5) . . ?
O2 C24 C21 120.0(5) . . ?
O2 C24 O1 122.3(5) . . ?
C26 C25 C30 120.0 . . ?
O11 C25 C26 115.6(3) . . ?
O11 C25 C30 124.3(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C38 120.2(3) . . ?
C29 C28 C38 119.7(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 120.0 . . ?
O12 C31 C32 124.1(2) . . ?
O12 C31 C36 115.9(2) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C37 118.3(6) . . ?
C35 C34 C37 121.7(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
O5 C37 C34 118.9(10) . . ?
O6 C37 C34 118.7(10) . . ?
O6 C37 O5 121.7(8) . . ?
C28 C38 Cd1 170.8(4) . 2 ?
O7 C38 C28 117.1(5) . . ?
O7 C38 Cd1 55.7(2) . 2 ?
O8 C38 C28 120.7(5) . . ?
O8 C38 O7 122.1(5) . . ?
O8 C38 Cd1 66.5(3) . 2 ?
N1 C39 C40 101.9(10) . . ?
N1 C39 O13 140.5(13) . . ?
O13 C39 C40 117.3(11) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
N2 C44 H44C 109.5 . . ?
C39 N1 C41 141.3(12) . . ?
C39 N1 C42 103.7(10) . . ?
C41 N1 C42 115.0(9) . . ?
C43 N2 C44 120.4(10) . . ?
C24 O1 Cd1 94.7(4) . . ?
C24 O2 Cd1 88.9(3) . . ?
C17 O3 Cd1 98.7(4) . 3_645 ?
C17 O4 Cd1 86.0(4) . 3_645 ?
C38 O7 Cd1 97.0(3) . 2 ?
C38 O8 Cd1 86.4(3) . 2 ?
C11 O9 C7 116.7(3) . . ?
C18 O10 C8 117.4(3) . . ?
C25 O11 C9 117.3(3) . . ?
C31 O12 C10 116.9(3) . . ?
C39 O13 Cd1 131.7(5) . . ?
C17 Cd1 C38 113.15(16) 3_645 2_545 ?
O1 Cd1 C17 156.53(17) . 3_645 ?
O1 Cd1 C38 88.56(15) . 2_545 ?
O1 Cd1 O2 53.42(14) . . ?
O1 Cd1 O4 163.98(16) . 3_645 ?
O1 Cd1 O8 91.39(14) . 2_545 ?
O2 Cd1 C17 109.84(18) . 3_645 ?
O2 Cd1 C38 104.09(17) . 2_545 ?
O2 Cd1 O4 137.07(15) . 3_645 ?
O2 Cd1 O8 84.32(14) . 2_545 ?
O3 Cd1 C17 26.19(17) 3_645 3_645 ?
O3 Cd1 C38 121.9(2) 3_645 2_545 ?
O3 Cd1 O1 133.63(16) 3_645 . ?
O3 Cd1 O2 83.65(15) 3_645 . ?
O3 Cd1 O4 53.46(15) 3_645 3_645 ?
O3 Cd1 O7 135.58(18) 3_645 2_545 ?
O3 Cd1 O8 101.97(18) 3_645 2_545 ?
O3 Cd1 O13 108.87(19) 3_645 . ?
O4 Cd1 C17 27.30(16) 3_645 3_645 ?
O4 Cd1 C38 98.15(16) 3_645 2_545 ?
O4 Cd1 O8 101.22(15) 3_645 2_545 ?
O7 Cd1 C17 115.46(17) 2_545 3_645 ?
O7 Cd1 C38 27.28(15) 2_545 2_545 ?
O7 Cd1 O1 87.89(15) 2_545 . ?
O7 Cd1 O2 123.77(14) 2_545 . ?
O7 Cd1 O4 91.47(15) 2_545 3_645 ?
O7 Cd1 O8 54.28(13) 2_545 2_545 ?
O7 Cd1 O13 88.67(16) 2_545 . ?
O8 Cd1 C17 103.98(15) 2_545 3_645 ?
O8 Cd1 C38 27.04(15) 2_545 2_545 ?
O13 Cd1 C17 95.18(18) . 3_645 ?
O13 Cd1 C38 115.75(19) . 2_545 ?
O13 Cd1 O1 82.35(16) . . ?
O13 Cd1 O2 118.91(15) . . ?
O13 Cd1 O4 81.63(17) . 3_645 ?
O13 Cd1 O8 142.73(15) . 2_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C8 -179.9(3) . . . . ?
C1 C2 C7 O9 111.6(3) . . . . ?
C1 C6 C10 O12 117.2(3) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C10 178.5(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C8 O10 156.6(3) . . . . ?
C2 C7 O9 C11 159.7(3) . . . . ?
C3 C2 C7 O9 -66.3(4) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C9 -176.0(3) . . . . ?
C3 C8 O10 C18 -170.6(3) . . . . ?
C4 C3 C8 O10 -23.3(5) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C10 -178.4(3) . . . . ?
C4 C5 C9 O11 -50.5(4) . . . . ?
C5 C6 C10 O12 -64.3(4) . . . . ?
C5 C9 O11 C25 175.5(3) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 C7 -177.9(3) . . . . ?
C6 C5 C9 O11 133.6(3) . . . . ?
C6 C10 O12 C31 172.0(3) . . . . ?
C7 C2 C3 C4 177.9(3) . . . . ?
C7 C2 C3 C8 -2.1(4) . . . . ?
C8 C3 C4 C5 179.9(3) . . . . ?
C9 C5 C6 C1 175.8(3) . . . . ?
C9 C5 C6 C10 -2.6(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C11 O9 C7 34.4(4) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 177.5(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C17 O3 -163.1(5) . . . . ?
C13 C14 C17 O4 17.8(7) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C14 C17 O3 Cd1 176.8(4) . . . 3_645 ?
C14 C17 O4 Cd1 -177.2(4) . . . 3_645 ?
C15 C14 C17 O3 14.4(7) . . . . ?
C15 C14 C17 O4 -164.6(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C11 O9 C7 -145.9(3) . . . . ?
C17 C14 C15 C16 -177.6(4) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C19 C18 O10 C8 -4.2(5) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C24 -176.3(4) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C24 O1 170.8(4) . . . . ?
C20 C21 C24 O2 -9.3(6) . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C21 C24 O1 Cd1 171.0(4) . . . . ?
C21 C24 O2 Cd1 -171.5(4) . . . . ?
C22 C21 C24 O1 -5.5(6) . . . . ?
C22 C21 C24 O2 174.4(4) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C18 O10 C8 171.3(3) . . . . ?
C24 C21 C22 C23 176.3(4) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 O11 C9 -172.2(3) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C38 -177.2(4) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C28 C38 O7 173.9(4) . . . . ?
C27 C28 C38 O8 -3.9(6) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C38 O7 Cd1 -173.3(3) . . . 2 ?
C28 C38 O8 Cd1 173.7(4) . . . 2 ?
C29 C28 C38 O7 -3.3(6) . . . . ?
C29 C28 C38 O8 179.0(4) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C25 O11 C9 5.2(5) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C31 O12 C10 17.4(4) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C37 177.6(5) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C37 O5 -3.8(11) . . . . ?
C33 C34 C37 O6 166.8(8) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C35 C34 C37 O5 173.8(8) . . . . ?
C35 C34 C37 O6 -15.7(12) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C36 C31 O12 C10 -162.9(3) . . . . ?
C37 C34 C35 C36 -177.5(5) . . . . ?
C38 C28 C29 C30 177.2(4) . . . . ?
C40 C39 N1 C41 0.3(16) . . . . ?
C40 C39 N1 C42 -177.8(7) . . . . ?
C40 C39 O13 Cd1 82.0(10) . . . . ?
N1 C39 O13 Cd1 -105.3(13) . . . . ?
O1 C24 O2 Cd1 8.4(6) . . . . ?
O2 C24 O1 Cd1 -8.9(6) . . . . ?
O3 C17 O4 Cd1 3.7(7) . . . 3_645 ?
O4 C17 O3 Cd1 -4.2(8) . . . 3_645 ?
O7 C38 O8 Cd1 -4.0(5) . . . 2 ?
O8 C38 O7 Cd1 4.4(6) . . . 2 ?
O9 C11 C12 C13 179.7(3) . . . . ?
O9 C11 C16 C15 -179.7(3) . . . . ?
O10 C18 C19 C20 175.3(4) . . . . ?
O10 C18 C23 C22 -175.8(3) . . . . ?
O11 C25 C26 C27 177.6(4) . . . . ?
O11 C25 C30 C29 -177.3(4) . . . . ?
O12 C31 C32 C33 179.7(3) . . . . ?
O12 C31 C36 C35 -179.7(3) . . . . ?
O13 C39 N1 C41 -173.0(11) . . . . ?
O13 C39 N1 C42 8.8(15) . . . . ?

