# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1917428'
loop_
_audit_author_name
_audit_author_address
'Pengyan Wu'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-08-21 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            'C60 H57 Cd3 N7 O16'
_chemical_formula_weight         1469.32

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                   13.5289(6)
_cell_length_b                   14.2783(7)
_cell_length_c                   19.2066(10)
_cell_angle_alpha                73.046(5)
_cell_angle_beta                 73.172(5)
_cell_angle_gamma                61.890(3)
_cell_volume                     3079.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3639
_cell_measurement_theta_min      2.456
_cell_measurement_theta_max      27.483

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.099
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22817
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.018
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             10402
_reflns_number_gt                9604
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0781P)²+9.0107P] 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         10402
_refine_ls_number_parameters     769
_refine_ls_number_restraints     1238
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.245
_refine_ls_shift/su_max          0.012
_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 0.35797(3) 0.28937(3) 0.03426(2) 0.02444(11) Uani 1 1 d . . . . .
Cd2 Cd 0.36117(3) 0.23842(2) 0.21825(2) 0.01756(11) Uani 1 1 d . . . . .
Cd3 Cd 0.32317(3) -0.70517(2) 0.40363(2) 0.02152(11) Uani 1 1 d . . . . .
O4 O 0.2325(3) 0.2569(2) 0.32825(18) 0.0224(7) Uani 1 1 d . . . . .
O1 O 0.2626(3) 0.2230(3) 0.14177(18) 0.0260(7) Uani 1 1 d . . . . .
O2 O 0.2699(3) 0.1574(3) 0.43778(18) 0.0238(7) Uani 1 1 d . . . . .
O3 O 0.2660(3) -0.5831(3) 0.19003(19) 0.0299(8) Uani 1 1 d . . . . .
O12 O -0.5300(3) 0.2620(3) 0.30783(18) 0.0265(7) Uani 1 1 d . . . . .
O5 O -0.5000(3) 0.2545(3) 0.1141(2) 0.0292(8) Uani 1 1 d . . . . .
O6 O -0.4875(3) 0.1143(3) 0.26827(19) 0.0285(7) Uani 1 1 d . . . . .
O7 O 0.3009(3) -0.5338(3) 0.3728(2) 0.0293(7) Uani 1 1 d . . . . .
O8 O 0.1530(3) -0.5589(3) 0.4457(2) 0.0363(9) Uani 1 1 d . . . . .
O9 O 0.3538(3) 0.0716(3) 0.2141(2) 0.0314(8) Uani 1 1 d . . . . .
O13 O 0.2674(3) -0.5510(3) 0.0680(2) 0.0312(8) Uani 1 1 d . . . . .
N2 N 0.4252(4) -0.7685(3) 0.4964(2) 0.0260(9) Uani 1 1 d . . . . .
O11 O -0.4705(3) 0.1455(3) 0.0426(2) 0.0396(9) Uani 1 1 d . . . . .
O10 O 0.2791(5) 0.2503(5) -0.0324(3) 0.0680(15) Uani 1 1 d . . . . .
N1 N -0.0292(3) -0.0422(3) 0.3840(2) 0.0198(8) Uani 1 1 d . . . . .
C15 C 0.1047(4) -0.0237(4) 0.4336(3) 0.0232(2) Uani 1 1 d . U . . .
H15A H 0.109715 -0.085661 0.468805 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1674(4) 0.0302(4) 0.4326(3) 0.0231(3) Uani 1 1 d . U . . .
H16A H 0.214138 0.004525 0.467437 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1933(4) -0.3301(4) 0.0637(3) 0.0239(3) Uani 1 1 d . U . . .
H17A H 0.233624 -0.355771 0.019871 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0706(4) 0.0891(4) 0.1037(3) 0.0234(2) Uani 1 1 d . U . . .
H18A H 0.011555 0.131483 0.077155 0.028 Uiso 1 1 calc R U . . .
C19 C -0.2127(4) 0.1133(4) 0.3782(3) 0.0233(2) Uani 1 1 d . U . . .
H19A H -0.191281 0.148571 0.400750 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2257(4) 0.1819(4) 0.3817(3) 0.0231(3) Uani 1 1 d . U . . .
N5 N 0.4588(5) -0.6183(4) 0.4720(3) 0.0473(13) Uani 1 1 d . . . . .
H5A H 0.421845 -0.592538 0.436077 0.057 Uiso 1 1 calc R U . . .
H5B H 0.487405 -0.581724 0.481312 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1424(4) -0.2210(4) 0.0630(3) 0.0237(2) Uani 1 1 d . U . . .
H22A H 0.150662 -0.173620 0.019142 0.028 Uiso 1 1 calc R U . . .
C23 C 0.0685(4) -0.2530(4) 0.1929(3) 0.0237(2) Uani 1 1 d . U . . .
H23A H 0.024973 -0.227105 0.236135 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1854(4) -0.4028(4) 0.1292(3) 0.0236(3) Uani 1 1 d . U . . .
C25 C 0.0336(4) 0.0151(4) 0.3816(3) 0.0233(2) Uani 1 1 d . U . . .
C26 C -0.3190(4) 0.1634(4) 0.3584(3) 0.0234(3) Uani 1 1 d . U . . .
H26A H -0.368421 0.232617 0.367647 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1943(4) -0.3146(4) 0.3638(3) 0.0240(3) Uani 1 1 d . U . . .
H27A H 0.269495 -0.346487 0.340202 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1229(4) -0.3627(4) 0.1938(3) 0.0238(3) Uani 1 1 d . U . . .
H28A H 0.117792 -0.410401 0.238064 0.029 Uiso 1 1 calc R U . . .
C29 C 0.0918(4) 0.1591(4) 0.3279(3) 0.0233(2) Uani 1 1 d . U . . .
H29A H 0.087831 0.220532 0.292405 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1401(4) -0.2048(4) 0.3576(3) 0.0237(2) Uani 1 1 d . U . . .
H30A H 0.177916 -0.162285 0.329352 0.028 Uiso 1 1 calc R U . . .
C31 C -0.4638(4) 0.1656(4) 0.2998(3) 0.0235(3) Uani 1 1 d . U . . .
C32 C 0.1612(4) 0.1220(4) 0.3804(3) 0.0231(3) Uani 1 1 d . U . . .
C33 C 0.2446(4) -0.5227(4) 0.1292(3) 0.0236(3) Uani 1 1 d . U . . .
C34 C 0.1357(4) 0.1332(4) 0.1128(3) 0.0235(3) Uani 1 1 d . U . . .
H34A H 0.120642 0.205036 0.091754 0.028 Uiso 1 1 calc R U . . .
C35 C -0.3153(4) 0.1118(4) 0.0938(3) 0.0236(3) Uani 1 1 d . U . . .
C36 C 0.0268(4) -0.3312(4) 0.4415(3) 0.0244(3) Uani 1 1 d . U . . .
H36A H -0.011134 -0.373836 0.469208 0.029 Uiso 1 1 calc R U . . .
C37 C 0.0784(4) -0.1809(4) 0.1273(3) 0.0235(2) Uani 1 1 d . U . . .
C38 C -0.1723(4) -0.0418(4) 0.3311(3) 0.0234(2) Uani 1 1 d . U . . .
H38A H -0.122843 -0.110792 0.321521 0.028 Uiso 1 1 calc R U . . .
C39 C 0.0278(4) -0.1568(4) 0.3937(3) 0.0235(2) Uani 1 1 d . U . . .
C40 C 0.1998(4) -0.4974(4) 0.4085(3) 0.0240(3) Uani 1 1 d . U . . .
C41 C -0.1325(4) -0.0393(4) 0.0748(3) 0.0236(2) Uani 1 1 d . U . . .
H41A H -0.086167 -0.101670 0.055019 0.028 Uiso 1 1 calc R U . . .
C42 C -0.1608(4) 0.0867(4) 0.1462(3) 0.0234(2) Uani 1 1 d . U . . .
H42A H -0.133497 0.109783 0.174143 0.028 Uiso 1 1 calc R U . . .
C43 C 0.0923(4) -0.0195(4) 0.1341(3) 0.0234(2) Uani 1 1 d . U . . .
C44 C 0.2480(4) -0.0356(4) 0.1807(3) 0.0236(3) Uani 1 1 d . U . . .
H44A H 0.308019 -0.077954 0.206477 0.028 Uiso 1 1 calc R U . . .
C45 C -0.2781(4) 0.0079(4) 0.3125(3) 0.0233(2) Uani 1 1 d . U . . .
H45A H -0.300343 -0.028223 0.291248 0.028 Uiso 1 1 calc R U . . .
C46 C -0.1379(4) 0.0101(4) 0.3643(3) 0.0233(2) Uani 1 1 d . U . . .
C47 C -0.0276(4) -0.2204(4) 0.4364(3) 0.0237(2) Uani 1 1 d . U . . .
H47A H -0.101627 -0.188576 0.461828 0.028 Uiso 1 1 calc R U . . .
C48 C -0.2716(4) 0.1439(4) 0.1356(3) 0.0235(2) Uani 1 1 d . U . . .
H48A H -0.318459 0.205155 0.156622 0.028 Uiso 1 1 calc R U . . .
C49 C 0.5459(5) -0.8604(5) 0.6107(3) 0.0400(6) Uani 1 1 d . U . . .
H49A H 0.587698 -0.891768 0.648730 0.048 Uiso 1 1 calc R U . . .
C50 C 0.2864(4) 0.1232(4) 0.1702(3) 0.0235(3) Uani 1 1 d . U . . .
O14 O 0.5779(6) -0.6137(4) 0.5627(4) 0.091(2) Uani 1 1 d . . . . .
C52 C 0.0290(4) 0.1061(4) 0.3280(3) 0.0233(2) Uani 1 1 d . U . . .
H52A H -0.016201 0.131132 0.292387 0.028 Uiso 1 1 calc R U . . .
C53 C 0.1387(4) -0.3789(4) 0.4049(3) 0.0239(3) Uani 1 1 d . U . . .
C54 C 0.5340(5) -0.7609(5) 0.5720(3) 0.0400(6) Uani 1 1 d . U . . .
C55 C -0.2438(4) 0.0192(4) 0.0636(3) 0.0236(3) Uani 1 1 d . U . . .
H55A H -0.271247 -0.003569 0.035559 0.028 Uiso 1 1 calc R U . . .
C56 C 0.4715(5) -0.7142(5) 0.5130(3) 0.0398(6) Uani 1 1 d . U . . .
N3 N 0.0253(3) -0.0668(3) 0.1270(2) 0.0200(8) Uani 1 1 d . . . . .
C58 C 0.2241(4) 0.0728(4) 0.1531(3) 0.0234(2) Uani 1 1 d . U . . .
C59 C -0.4356(4) 0.1733(4) 0.0831(3) 0.0237(3) Uani 1 1 d . U . . .
C60 C 0.1844(4) -0.0818(4) 0.1707(3) 0.0236(2) Uani 1 1 d . U . . .
H60A H 0.203398 -0.154993 0.188522 0.028 Uiso 1 1 calc R U . . .
C61 C 0.4981(5) -0.9156(5) 0.5951(3) 0.0401(6) Uani 1 1 d . U . . .
H61A H 0.505394 -0.983477 0.622210 0.048 Uiso 1 1 calc R U . . .
C62 C -0.0888(4) -0.0055(4) 0.1157(3) 0.0234(2) Uani 1 1 d . U . . .
C63 C -0.3528(4) 0.1118(4) 0.3251(3) 0.0233(2) Uani 1 1 d . U . . .
C64 C 0.4386(5) -0.8663(5) 0.5376(3) 0.0399(6) Uani 1 1 d . U . . .
H64A H 0.405413 -0.903087 0.526463 0.048 Uiso 1 1 calc R U . . .
C65 C 0.4521(9) 0.1080(7) -0.0843(5) 0.0811(13) Uani 1 1 d . U . . .
H65A H 0.476648 0.106560 -0.041718 0.122 Uiso 1 1 calc R U . . .
H65B H 0.451954 0.039574 -0.080863 0.122 Uiso 1 1 calc R U . . .
H65C H 0.503188 0.121565 -0.128272 0.122 Uiso 1 1 calc R U . . .
N4 N 0.2932(10) 0.2064(7) -0.1376(5) 0.108(3) Uani 1 1 d . U . . .
C69 C 0.5801(5) -0.7015(5) 0.5925(3) 0.0404(6) Uani 1 1 d . U . . .
H69A H 0.615746 -0.734996 0.633523 0.048 Uiso 1 1 calc R U . . .
C70 C 0.1675(9) 0.3017(7) -0.1373(5) 0.0820(13) Uani 1 1 d . U . . .
H70A H 0.139277 0.306133 -0.179189 0.123 Uiso 1 1 calc R U . . .
H70B H 0.118198 0.287142 -0.092572 0.123 Uiso 1 1 calc R U . . .
H70C H 0.169680 0.368918 -0.140047 0.123 Uiso 1 1 calc R U . . .
C72 C 0.3511(9) 0.1516(7) -0.1998(5) 0.0824(13) Uani 1 1 d . U . . .
H72A H 0.299146 0.174396 -0.232771 0.124 Uiso 1 1 calc R U . . .
H72B H 0.414308 0.168987 -0.225573 0.124 Uiso 1 1 calc R U . . .
H72C H 0.378243 0.075030 -0.182541 0.124 Uiso 1 1 calc R U . . .
C75 C 0.3345(10) 0.1954(8) -0.0875(5) 0.0813(13) Uani 1 1 d . U . . .
O92 O 0.4334(6) 0.3553(6) -0.0757(3) 0.100(2) Uani 1 1 d . U . . .
N92 N 0.4831(8) 0.4573(6) -0.1753(4) 0.094(3) Uani 1 1 d D U . . .
C100 C 0.4651(14) 0.4166(12) -0.1100(7) 0.136(2) Uani 1 1 d . U . . .
O91 O 0.3335(8) -0.6134(8) 0.6714(7) 0.146(4) Uani 1 1 d . U . . .
N91 N 0.1662(9) -0.5358(12) 0.6338(6) 0.146(5) Uani 1 1 d . . . . .
C99 C 0.1780(8) -0.6542(8) 0.6479(5) 0.0817(8) Uani 1 1 d . U . . .
H99A H 0.113050 -0.652873 0.636078 0.123 Uiso 1 1 calc R U . . .
H99B H 0.246053 -0.695765 0.617251 0.123 Uiso 1 1 calc R U . . .
H99C H 0.182135 -0.686394 0.698986 0.123 Uiso 1 1 calc R U . . .
C98 C 0.5223(13) 0.5334(11) -0.2213(7) 0.137(2) Uani 1 1 d D U . . .
H98A H 0.520789 0.537423 -0.271815 0.206 Uiso 1 1 calc R U . . .
H98B H 0.474102 0.602865 -0.207611 0.206 Uiso 1 1 calc R U . . .
H98C H 0.598904 0.512190 -0.216209 0.206 Uiso 1 1 calc R U . . .
C97 C 0.4818(13) 0.4786(11) -0.0604(7) 0.137(2) Uani 1 1 d . U . . .
H97A H 0.509189 0.530605 -0.091929 0.206 Uiso 1 1 calc R U . . .
H97B H 0.410289 0.514900 -0.030122 0.206 Uiso 1 1 calc R U . . .
H97C H 0.536155 0.427550 -0.029406 0.206 Uiso 1 1 calc R U . . .
C96 C 0.0484(7) -0.4582(7) 0.6254(5) 0.0786(7) Uani 1 1 d . U . . .
H96A H 0.011224 -0.493448 0.614019 0.118 Uiso 1 1 calc R U . . .
H96B H 0.007712 -0.431651 0.670717 0.118 Uiso 1 1 calc R U . . .
H96C H 0.049558 -0.398849 0.586037 0.118 Uiso 1 1 calc DR U . . .
C94 C 0.2495(9) -0.5316(8) 0.6484(5) 0.0824(7) Uani 1 1 d . U . . .
C93 C 0.2365(7) -0.4173(7) 0.6183(5) 0.0824(7) Uani 1 1 d . U . . .
H93A H 0.162405 -0.373162 0.605285 0.124 Uiso 1 1 calc DR U . . .
H93B H 0.244879 -0.389765 0.655195 0.124 Uiso 1 1 calc R U . . .
H93C H 0.293862 -0.416078 0.575126 0.124 Uiso 1 1 calc R U . . .
C91 C 0.4741(13) 0.3939(12) -0.2232(7) 0.137(2) Uani 1 1 d . U . . .
H91A H 0.488148 0.425582 -0.274424 0.206 Uiso 1 1 calc R U . . .
H91B H 0.529441 0.320279 -0.214839 0.206 Uiso 1 1 calc R U . . .
H91C H 0.399084 0.396134 -0.210440 0.206 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 O10 2.204(5) . ?
Cd1 O92 2.210(5) . ?
Cd1 O13 2.211(3) 1_565 ?
Cd1 O11 2.272(4) 1_655 ?
Cd1 O1 2.301(3) . ?
Cd1 O5 2.579(3) 1_655 ?
Cd1 Cd2 3.4028(5) . ?
Cd2 O3 2.226(3) 1_565 ?
Cd2 O6 2.232(3) 1_655 ?
Cd2 O4 2.308(3) . ?
Cd2 O5 2.355(3) 1_655 ?
Cd2 O1 2.363(3) . ?
Cd2 O9 2.456(3) . ?
Cd2 C50 2.753(5) . ?
Cd3 O7 2.235(3) . ?
Cd3 O12 2.249(3) 1_645 ?
Cd3 O2 2.259(3) 1_545 ?
Cd3 N2 2.281(4) . ?
Cd3 O8 2.386(4) . ?
Cd3 O4 2.451(3) 1_545 ?
Cd3 C40 2.646(5) . ?
Cd3 C20 2.691(4) 1_545 ?
O4 C20 1.267(6) . ?
O1 C50 1.284(6) . ?
O2 C20 1.264(6) . ?
O3 C33 1.251(6) . ?
O12 C31 1.266(6) . ?
O5 C59 1.268(6) . ?
O6 C31 1.264(6) . ?
O7 C40 1.268(6) . ?
O8 C40 1.256(6) . ?
O9 C50 1.239(6) . ?
O13 C33 1.260(6) . ?
N2 C64 1.345(7) . ?
N2 C56 1.348(7) . ?
O11 C59 1.248(6) . ?
O10 C75 1.330(11) . ?
N1 C46 1.408(6) . ?
N1 C25 1.416(6) . ?
N1 C39 1.422(6) . ?
C15 C16 1.382(6) . ?
C15 C25 1.401(6) . ?
C16 C32 1.382(6) . ?
C17 C22 1.372(7) . ?
C17 C24 1.393(6) . ?
C18 C34 1.372(6) . ?
C18 C43 1.405(6) . ?
C19 C26 1.382(6) . ?
C19 C46 1.390(7) . ?
C20 C32 1.490(6) . ?
N5 C56 1.324(7) . ?
C22 C37 1.389(7) . ?
C23 C28 1.379(7) . ?
C23 C37 1.393(6) . ?
C24 C28 1.389(7) . ?
C24 C33 1.510(6) . ?
C25 C52 1.390(6) . ?
C26 C63 1.388(6) . ?
C27 C30 1.366(7) . ?
C27 C53 1.384(6) . ?
C29 C52 1.378(6) . ?
C29 C32 1.394(6) . ?
C30 C39 1.394(7) . ?
C31 C63 1.483(6) . ?
C34 C58 1.394(7) . ?
C35 C55 1.391(7) . ?
C35 C48 1.397(6) . ?
C35 C59 1.484(6) . ?
C36 C47 1.382(7) . ?
C36 C53 1.393(7) . ?
C37 N3 1.437(6) . ?
C38 C45 1.368(7) . ?
C38 C46 1.395(6) . ?
C39 C47 1.383(6) . ?
C40 C53 1.482(7) . ?
C41 C55 1.382(7) . ?
C41 C62 1.398(7) . ?
C42 C48 1.372(7) . ?
C42 C62 1.392(7) . ?
C43 C60 1.392(7) . ?
C43 N3 1.414(6) . ?
C44 C60 1.386(6) . ?
C44 C58 1.389(7) . ?
C45 C63 1.392(7) . ?
C49 C54 1.354(8) . ?
C49 C61 1.363(8) . ?
C50 C58 1.485(6) . ?
O14 C69 1.205(8) . ?
C54 C56 1.424(8) . ?
C54 C69 1.449(8) . ?
N3 C62 1.417(6) . ?
C61 C64 1.376(8) . ?
C65 C75 1.494(14) . ?
N4 C75 1.184(12) . ?
N4 C72 1.442(12) . ?
N4 C70 1.600(14) . ?
O92 C100 1.113(12) . ?
N92 C100 1.224(14) . ?
N92 C98 1.398(11) . ?
N92 C91 1.528(16) . ?
C100 C97 1.597(19) . ?
O91 C94 1.261(12) . ?
N91 C94 1.268(15) . ?
N91 C96 1.474(13) . ?
N91 C99 1.569(17) . ?
C94 C93 1.506(13) . ?

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
O10 Cd1 O92 82.7(3) . . ?
O10 Cd1 O13 118.45(19) . 1_565 ?
O92 Cd1 O13 92.4(2) . 1_565 ?
O10 Cd1 O11 104.82(19) . 1_655 ?
O92 Cd1 O11 89.2(2) . 1_655 ?
O13 Cd1 O11 136.57(14) 1_565 1_655 ?
O10 Cd1 O1 90.72(16) . . ?
O92 Cd1 O1 173.0(2) . . ?
O13 Cd1 O1 88.40(12) 1_565 . ?
O11 Cd1 O1 95.03(14) 1_655 . ?
O10 Cd1 O5 157.22(18) . 1_655 ?
O92 Cd1 O5 101.4(2) . 1_655 ?
O13 Cd1 O5 83.97(12) 1_565 1_655 ?
O11 Cd1 O5 53.32(12) 1_655 1_655 ?
O1 Cd1 O5 85.60(11) . 1_655 ?
O10 Cd1 Cd2 134.12(13) . . ?
O92 Cd1 Cd2 142.9(2) . . ?
O13 Cd1 Cd2 74.47(9) 1_565 . ?
O11 Cd1 Cd2 78.44(10) 1_655 . ?
O1 Cd1 Cd2 43.87(8) . . ?
O5 Cd1 Cd2 43.72(7) 1_655 . ?
O3 Cd2 O6 140.37(13) 1_565 1_655 ?
O3 Cd2 O4 84.06(12) 1_565 . ?
O6 Cd2 O4 96.05(12) 1_655 . ?
O3 Cd2 O5 86.77(13) 1_565 1_655 ?
O6 Cd2 O5 83.41(12) 1_655 1_655 ?
O4 Cd2 O5 164.85(12) . 1_655 ?
O3 Cd2 O1 87.98(12) 1_565 . ?
O6 Cd2 O1 130.06(12) 1_655 . ?
O4 Cd2 O1 102.15(11) . . ?
O5 Cd2 O1 89.51(12) 1_655 . ?
O3 Cd2 O9 140.40(12) 1_565 . ?
O6 Cd2 O9 79.22(12) 1_655 . ?
O4 Cd2 O9 91.77(11) . . ?
O5 Cd2 O9 102.95(12) 1_655 . ?
O1 Cd2 O9 54.37(12) . . ?
O3 Cd2 C50 114.39(13) 1_565 . ?
O6 Cd2 C50 105.06(13) 1_655 . ?
O4 Cd2 C50 95.76(12) . . ?
O5 Cd2 C50 99.00(13) 1_655 . ?
O1 Cd2 C50 27.76(13) . . ?
O9 Cd2 C50 26.75(13) . . ?
O3 Cd2 Cd1 75.35(9) 1_565 . ?
O6 Cd2 Cd1 122.78(9) 1_655 . ?
O4 Cd2 Cd1 138.37(8) . . ?
O5 Cd2 Cd1 49.19(9) 1_655 . ?
O1 Cd2 Cd1 42.45(8) . . ?
O9 Cd2 Cd1 82.38(8) . . ?
C50 Cd2 Cd1 62.38(10) . . ?
O7 Cd3 O12 86.71(12) . 1_645 ?
O7 Cd3 O2 157.10(12) . 1_545 ?
O12 Cd3 O2 109.19(12) 1_645 1_545 ?
O7 Cd3 N2 100.51(13) . . ?
O12 Cd3 N2 98.22(13) 1_645 . ?
O2 Cd3 N2 93.56(13) 1_545 . ?
O7 Cd3 O8 56.84(12) . . ?
O12 Cd3 O8 140.07(12) 1_645 . ?
O2 Cd3 O8 102.42(12) 1_545 . ?
N2 Cd3 O8 103.62(14) . . ?
O7 Cd3 O4 111.87(12) . 1_545 ?
O12 Cd3 O4 84.22(12) 1_645 1_545 ?
O2 Cd3 O4 55.85(11) 1_545 1_545 ?
N2 Cd3 O4 147.62(12) . 1_545 ?
O8 Cd3 O4 94.20(12) . 1_545 ?
O7 Cd3 C40 28.55(13) . . ?
O12 Cd3 C40 113.74(13) 1_645 . ?
O2 Cd3 C40 129.99(13) 1_545 . ?
N2 Cd3 C40 104.27(14) . . ?
O8 Cd3 C40 28.30(13) . . ?
O4 Cd3 C40 104.15(13) 1_545 . ?
O7 Cd3 C20 136.35(14) . 1_545 ?
O12 Cd3 C20 98.78(13) 1_645 1_545 ?
O2 Cd3 C20 27.88(13) 1_545 1_545 ?
N2 Cd3 C20 121.12(14) . 1_545 ?
O8 Cd3 C20 97.92(13) . 1_545 ?
O4 Cd3 C20 28.05(12) 1_545 1_545 ?
C40 Cd3 C20 118.87(14) . 1_545 ?
C20 O4 Cd2 127.0(3) . . ?
C20 O4 Cd3 86.6(3) . 1_565 ?
Cd2 O4 Cd3 102.66(12) . 1_565 ?
C50 O1 Cd1 126.6(3) . . ?
C50 O1 Cd2 93.3(3) . . ?
Cd1 O1 Cd2 93.68(11) . . ?
C20 O2 Cd3 95.4(3) . 1_565 ?
C33 O3 Cd2 130.5(3) . 1_545 ?
C31 O12 Cd3 119.8(3) . 1_465 ?
C59 O5 Cd2 118.8(3) . 1_455 ?
C59 O5 Cd1 84.9(3) . 1_455 ?
Cd2 O5 Cd1 87.09(10) 1_455 1_455 ?
C31 O6 Cd2 104.8(3) . 1_455 ?
C40 O7 Cd3 94.1(3) . . ?
C40 O8 Cd3 87.4(3) . . ?
C50 O9 Cd2 90.1(3) . . ?
C33 O13 Cd1 132.4(3) . 1_545 ?
C64 N2 C56 118.1(5) . . ?
C64 N2 Cd3 117.4(3) . . ?
C56 N2 Cd3 124.5(3) . . ?
C59 O11 Cd1 99.7(3) . 1_455 ?
C75 O10 Cd1 125.6(6) . . ?
C46 N1 C25 122.1(4) . . ?
C46 N1 C39 118.9(4) . . ?
C25 N1 C39 118.0(4) . . ?
C16 C15 C25 119.9(4) . . ?
C15 C16 C32 120.6(4) . . ?
C22 C17 C24 120.7(5) . . ?
C34 C18 C43 120.6(4) . . ?
C26 C19 C46 120.1(4) . . ?
O2 C20 O4 121.9(4) . . ?
O2 C20 C32 118.3(4) . . ?
O4 C20 C32 119.9(4) . . ?
O2 C20 Cd3 56.7(2) . 1_565 ?
O4 C20 Cd3 65.4(2) . 1_565 ?
C32 C20 Cd3 171.6(3) . 1_565 ?
C17 C22 C37 120.5(4) . . ?
C28 C23 C37 120.2(5) . . ?
C28 C24 C17 118.7(4) . . ?
C28 C24 C33 121.4(4) . . ?
C17 C24 C33 119.9(4) . . ?
C52 C25 C15 119.6(4) . . ?
C52 C25 N1 121.9(4) . . ?
C15 C25 N1 118.5(4) . . ?
C19 C26 C63 120.8(4) . . ?
C30 C27 C53 120.8(4) . . ?
C23 C28 C24 120.7(4) . . ?
C52 C29 C32 120.9(4) . . ?
C27 C30 C39 119.8(4) . . ?
O6 C31 O12 121.9(4) . . ?
O6 C31 C63 118.4(4) . . ?
O12 C31 C63 119.6(4) . . ?
C16 C32 C29 119.2(4) . . ?
C16 C32 C20 120.1(4) . . ?
C29 C32 C20 120.7(4) . . ?
O3 C33 O13 127.1(4) . . ?
O3 C33 C24 116.3(4) . . ?
O13 C33 C24 116.6(4) . . ?
C18 C34 C58 121.4(4) . . ?
C55 C35 C48 118.3(4) . . ?
C55 C35 C59 120.8(4) . . ?
C48 C35 C59 120.9(4) . . ?
C47 C36 C53 119.8(4) . . ?
C22 C37 C23 119.1(4) . . ?
C22 C37 N3 120.7(4) . . ?
C23 C37 N3 120.2(4) . . ?
C45 C38 C46 120.5(4) . . ?
C47 C39 C30 119.9(4) . . ?
C47 C39 N1 120.9(4) . . ?
C30 C39 N1 119.2(4) . . ?
O8 C40 O7 121.6(4) . . ?
O8 C40 C53 121.1(4) . . ?
O7 C40 C53 117.2(4) . . ?
O8 C40 Cd3 64.3(3) . . ?
O7 C40 Cd3 57.4(2) . . ?
C53 C40 Cd3 174.4(3) . . ?
C55 C41 C62 120.6(4) . . ?
C48 C42 C62 120.7(4) . . ?
C60 C43 C18 118.2(4) . . ?
C60 C43 N3 119.8(4) . . ?
C18 C43 N3 122.0(4) . . ?
C60 C44 C58 121.4(4) . . ?
C38 C45 C63 120.9(4) . . ?
C19 C46 C38 119.0(4) . . ?
C19 C46 N1 120.9(4) . . ?
C38 C46 N1 120.1(4) . . ?
C36 C47 C39 120.1(4) . . ?
C42 C48 C35 121.2(4) . . ?
C54 C49 C61 121.6(6) . . ?
O9 C50 O1 121.7(4) . . ?
O9 C50 C58 120.4(4) . . ?
O1 C50 C58 117.8(4) . . ?
O9 C50 Cd2 63.1(2) . . ?
O1 C50 Cd2 59.0(2) . . ?
C58 C50 Cd2 168.7(3) . . ?
C29 C52 C25 119.8(4) . . ?
C27 C53 C36 119.5(4) . . ?
C27 C53 C40 119.0(4) . . ?
C36 C53 C40 121.5(4) . . ?
C49 C54 C56 118.8(5) . . ?
C49 C54 C69 120.4(5) . . ?
C56 C54 C69 120.7(5) . . ?
C41 C55 C35 120.7(4) . . ?
N5 C56 N2 117.9(5) . . ?
N5 C56 C54 121.9(5) . . ?
N2 C56 C54 120.2(5) . . ?
C43 N3 C62 122.7(4) . . ?
C43 N3 C37 117.9(4) . . ?
C62 N3 C37 119.4(4) . . ?
C44 C58 C34 117.8(4) . . ?
C44 C58 C50 120.5(4) . . ?
C34 C58 C50 121.6(4) . . ?
O11 C59 O5 121.4(4) . . ?
O11 C59 C35 119.3(4) . . ?
O5 C59 C35 119.3(4) . . ?
C44 C60 C43 120.5(4) . . ?
C49 C61 C64 116.9(6) . . ?
C42 C62 C41 118.5(4) . . ?
C42 C62 N3 121.7(4) . . ?
C41 C62 N3 119.9(4) . . ?
C26 C63 C45 118.7(4) . . ?
C26 C63 C31 122.1(4) . . ?
C45 C63 C31 119.2(4) . . ?
N2 C64 C61 124.3(5) . . ?
C75 N4 C72 125.5(12) . . ?
C75 N4 C70 113.8(9) . . ?
C72 N4 C70 120.2(9) . . ?
O14 C69 C54 127.8(6) . . ?
N4 C75 O10 123.6(11) . . ?
N4 C75 C65 116.8(10) . . ?
O10 C75 C65 119.3(8) . . ?
C100 O92 Cd1 148.1(10) . . ?
C100 N92 C98 141.4(13) . . ?
C100 N92 C91 109.1(10) . . ?
C98 N92 C91 108.8(9) . . ?
O92 C100 N92 138.7(16) . . ?
O92 C100 C97 112.0(12) . . ?
N92 C100 C97 109.0(11) . . ?
C94 N91 C96 135.2(14) . . ?
C94 N91 C99 112.8(11) . . ?
C96 N91 C99 109.8(10) . . ?
O91 C94 N91 124.1(12) . . ?
O91 C94 C93 129.1(11) . . ?
N91 C94 C93 105.7(10) . . ?

_refine_diff_density_max         1.570
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.134



