# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_h560
_database_code_depnum_ccdc_archive 'CCDC 1577350'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 Cd3 N9 O16, H2 O'
_chemical_formula_sum            'C42 H34 Cd3 N9 O17'
_chemical_formula_weight         1273.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.188(2)
_cell_length_b                   28.963(6)
_cell_length_c                   16.627(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.64(2)
_cell_angle_gamma                90
_cell_volume                     4346.3(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    37214
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_F_000             2516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    1.544
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32304
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.988
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7632
_reflns_number_gt                6515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
omit -2 50
omit -10   1   7
omit -1   4   7

 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       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+2.2627P] 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         7632
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.009
_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
C1 C 0.1732(3) 0.53040(9) 0.36860(19) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.2829(3) 0.54852(9) 0.3509(2) 0.0260(7) Uani 1 1 d . . . . .
H2 H 0.2754 0.5789 0.3314 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4023(3) 0.52249(9) 0.3617(2) 0.0264(7) Uani 1 1 d . . . . .
H3 H 0.4751 0.5356 0.3500 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4160(3) 0.47652(9) 0.3902(2) 0.0201(6) Uani 1 1 d . . . . .
C5 C 0.3060(3) 0.45781(9) 0.40691(19) 0.0194(6) Uani 1 1 d . . . . .
H5 H 0.3137 0.4272 0.4258 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1838(3) 0.48388(9) 0.39604(19) 0.0192(6) Uani 1 1 d . . . . .
C7 C 0.0497(3) 0.56275(9) 0.3568(2) 0.0225(6) Uani 1 1 d . . . . .
C8 C 0.5504(3) 0.44926(9) 0.4032(2) 0.0214(6) Uani 1 1 d . . . . .
C9 C 0.0609(3) 0.46079(9) 0.4071(2) 0.0218(6) Uani 1 1 d . . . . .
C10 C 0.5903(3) 1.30746(9) 0.6339(2) 0.0223(6) Uani 1 1 d . . . . .
C11 C 0.6860(3) 1.32552(10) 0.6039(2) 0.0271(7) Uani 1 1 d . . . . .
H11 H 0.6626 1.3532 0.5719 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8157(3) 1.30290(10) 0.6209(2) 0.0271(7) Uani 1 1 d . . . . .
H12 H 0.8792 1.3154 0.6007 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8514(3) 1.26117(9) 0.6685(2) 0.0236(6) Uani 1 1 d . . . . .
C14 C 0.7511(3) 1.24183(9) 0.6932(2) 0.0230(6) Uani 1 1 d . . . . .
H14 H 0.7723 1.2133 0.7220 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6199(3) 1.26382(9) 0.6762(2) 0.0207(6) Uani 1 1 d . . . . .
C16 C 0.4629(3) 1.33800(9) 0.6225(2) 0.0256(7) Uani 1 1 d . . . . .
C17 C 1.0003(3) 1.23992(10) 0.6954(2) 0.0282(7) Uani 1 1 d . . . . .
C18 C 0.5104(3) 1.24023(9) 0.6999(2) 0.0226(6) Uani 1 1 d . . . . .
C19 C 0.1590(3) 0.70214(9) 0.5804(2) 0.0289(7) Uani 1 1 d . . . . .
H19 H 0.2599 0.7077 0.6149 0.035 Uiso 1 1 calc R U . . .
C20 C -0.0762(3) 0.71226(9) 0.5064(2) 0.0293(7) Uani 1 1 d . . . . .
H20 H -0.1696 0.7259 0.4800 0.035 Uiso 1 1 calc R U . . .
C21 C 0.0733(3) 0.78409(9) 0.5705(2) 0.0282(7) Uani 1 1 d . . . . .
C22 C 0.1584(4) 0.80709(11) 0.5396(3) 0.0469(10) Uani 1 1 d . . . . .
H22 H 0.2018 0.7914 0.5092 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1785(4) 0.85435(11) 0.5547(3) 0.0507(11) Uani 1 1 d . . . . .
H23 H 0.2363 0.8703 0.5340 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1150(4) 0.87835(10) 0.5997(2) 0.0331(8) Uani 1 1 d . . . . .
C25 C 0.0289(4) 0.85401(10) 0.6298(2) 0.0354(8) Uani 1 1 d . . . . .
H25 H -0.0145 0.8694 0.6605 0.042 Uiso 1 1 calc R U . . .
C26 C 0.0069(4) 0.80680(10) 0.6145(2) 0.0326(7) Uani 1 1 d . . . . .
H26 H -0.0523 0.7907 0.6339 0.039 Uiso 1 1 calc R U . . .
C27 C 0.1404(4) 0.92891(10) 0.6140(2) 0.0334(8) Uani 1 1 d . . . . .
C28 C 0.2727(4) 0.94794(11) 0.6250(3) 0.0466(10) Uani 1 1 d . . . . .
H28 H 0.3468 0.9285 0.6268 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2968(4) 0.99473(11) 0.6332(3) 0.0449(9) Uani 1 1 d . . . . .
H29 H 0.3869 1.0068 0.6417 0.054 Uiso 1 1 calc R U . . .
C30 C 0.1864(4) 1.02368(10) 0.6288(2) 0.0335(8) Uani 1 1 d . . . . .
C31 C 0.0562(4) 1.00609(10) 0.6227(2) 0.0348(8) Uani 1 1 d . . . . .
H31 H -0.0158 1.0257 0.6233 0.042 Uiso 1 1 calc R U . . .
C32 C 0.0346(4) 0.95872(10) 0.6156(2) 0.0348(8) Uani 1 1 d . . . . .
H32 H -0.0525 0.9466 0.6119 0.042 Uiso 1 1 calc R U . . .
C33 C 0.1962(4) 1.10570(10) 0.6833(2) 0.0336(8) Uani 1 1 d . . . . .
H33 H 0.1604 1.1009 0.7249 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2658(5) 1.09535(11) 0.5817(3) 0.0479(10) Uani 1 1 d . . . . .
H34 H 0.2879 1.0813 0.5391 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4303(3) 1.30852(9) 0.8612(2) 0.0277(7) Uani 1 1 d . . . . .
H35 H 0.4489 1.3213 0.8162 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4015(4) 1.29993(10) 0.9811(2) 0.0379(8) Uani 1 1 d . . . . .
H36 H 0.3970 1.3061 1.0346 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4623(3) 1.38014(9) 0.9535(2) 0.0271(7) Uani 1 1 d . . . . .
C38 C 0.3779(4) 1.41089(10) 0.8869(2) 0.0392(8) Uani 1 1 d . . . . .
H38 H 0.3108 1.4004 0.8295 0.047 Uiso 1 1 calc R U . . .
C39 C 0.3934(4) 1.45784(10) 0.9061(2) 0.0383(8) Uani 1 1 d . . . . .
H39 H 0.3354 1.4786 0.8607 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4927(3) 1.47468(9) 0.9904(2) 0.0257(7) Uani 1 1 d . . . . .
C41 C 0.5780(4) 1.44249(10) 1.0554(2) 0.0407(9) Uani 1 1 d . . . . .
H41 H 0.6470 1.4527 1.1125 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5635(4) 1.39549(10) 1.0376(2) 0.0399(9) Uani 1 1 d . . . . .
H42 H 0.6219 1.3746 1.0823 0.048 Uiso 1 1 calc R U . . .
Cd1 Cd 0.17716(2) 0.58336(2) 0.57784(2) 0.02049(6) Uani 1 1 d . . . . .
Cd2 Cd 0.29510(2) 1.21180(2) 0.74976(2) 0.02009(6) Uani 1 1 d . . . . .
Cd3 Cd 0.21533(2) 1.38594(2) 0.59133(2) 0.02358(6) Uani 1 1 d . . . . .
N1 N 0.0521(3) 0.73503(7) 0.55445(18) 0.0264(6) Uani 1 1 d . . . . .
N2 N 0.1007(3) 0.66168(7) 0.55022(17) 0.0248(6) Uani 1 1 d . . . . .
N3 N -0.0510(3) 0.66857(7) 0.50226(18) 0.0263(6) Uani 1 1 d . . . . .
N4 N 0.2110(3) 1.07273(8) 0.63108(19) 0.0321(6) Uani 1 1 d . . . . .
N5 N 0.2393(3) 1.14535(8) 0.66709(19) 0.0303(6) Uani 1 1 d . . . . .
N6 N 0.2836(4) 1.13909(9) 0.6012(2) 0.0432(8) Uani 1 1 d . . . . .
N7 N 0.4396(3) 1.33154(7) 0.93491(18) 0.0266(6) Uani 1 1 d . . . . .
N8 N 0.3913(3) 1.26596(8) 0.86315(18) 0.0308(6) Uani 1 1 d . . . . .
N9 N 0.3725(3) 1.26024(8) 0.9407(2) 0.0394(7) Uani 1 1 d . . . . .
O1 O 0.0398(2) 0.57696(7) 0.42581(14) 0.0270(5) Uani 1 1 d . . . . .
O2 O -0.0309(3) 0.57670(9) 0.27930(17) 0.0516(7) Uani 1 1 d . . . . .
O3 O 0.6524(2) 0.47114(6) 0.39620(16) 0.0317(5) Uani 1 1 d . . . . .
O4 O 0.5620(2) 0.40720(6) 0.42074(16) 0.0318(5) Uani 1 1 d . . . . .
O5 O 0.0863(2) 0.42200(7) 0.44664(16) 0.0318(5) Uani 1 1 d . . . . .
O6 O -0.0649(2) 0.47788(7) 0.37377(18) 0.0384(6) Uani 1 1 d . . . . .
O7 O 0.5502(2) 1.20558(7) 0.75110(16) 0.0325(5) Uani 1 1 d . . . . .
O8 O 0.3812(2) 1.25587(7) 0.66630(16) 0.0319(5) Uani 1 1 d . . . . .
O9 O 0.4642(2) 1.35589(8) 0.69069(17) 0.0393(6) Uani 1 1 d . . . . .
O10 O 0.3658(2) 1.34703(8) 0.54295(16) 0.0363(5) Uani 1 1 d . . . . .
O11 O 1.0872(2) 1.25975(7) 0.67244(18) 0.0374(6) Uani 1 1 d . . . . .
O12 O 1.0378(3) 1.20446(9) 0.7421(2) 0.0566(8) Uani 1 1 d . . . . .
O13 O 0.3112(3) 0.61091(8) 0.72796(16) 0.0442(6) Uani 1 1 d . . . . .
H131 H 0.3634 0.6352 0.7378 0.066 Uiso 1 1 d R U . . .
H132 H 0.2415 0.6153 0.7416 0.066 Uiso 1 1 d R U . . .
O14 O 0.3523(3) 1.16109(7) 0.86942(16) 0.0385(6) Uani 1 1 d . . . . .
H141 H 0.3521 1.1708 0.9176 0.058 Uiso 1 1 d R U . . .
H142 H 0.4127 1.1387 0.8823 0.058 Uiso 1 1 d R U . . .
O15 O 0.1760(2) 1.35060(7) 0.70343(15) 0.0313(5) Uani 1 1 d . . . . .
H151 H 0.1148 1.3686 0.7089 0.047 Uiso 1 1 d R U . . .
H152 H 0.1377 1.3239 0.6880 0.047 Uiso 1 1 d R U . . .
O16 O 0.2801(2) 1.45305(6) 0.66739(17) 0.0349(5) Uani 1 1 d . . . . .
H162 H 0.3078 1.4733 0.6414 0.052 Uiso 1 1 d R U . . .
H161 H 0.2053 1.4631 0.6719 0.052 Uiso 1 1 d R U . . .
O17 O 0.0478(4) 0.62190(10) 0.7333(3) 0.0762(10) Uani 1 1 d . . . . .
H171 H 0.1021 0.6101 0.7850 0.114 Uiso 1 1 d R U . . .
H172 H 0.0270 0.6496 0.7402 0.114 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
C1 C2 1.384(4) . ?
C1 C6 1.410(4) . ?
C1 C7 1.506(4) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(4) . ?
C4 C8 1.507(4) . ?
C5 C6 1.395(4) . ?
C5 H5 0.9300 . ?
C6 C9 1.504(4) . ?
C7 O2 1.231(4) . ?
C7 O1 1.266(4) . ?
C8 O4 1.245(3) . ?
C8 O3 1.267(3) . ?
C9 O6 1.239(3) . ?
C9 O5 1.266(3) . ?
C10 C11 1.388(4) . ?
C10 C15 1.409(4) . ?
C10 C16 1.507(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(4) . ?
C13 C17 1.501(4) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 C18 1.509(4) . ?
C16 O9 1.242(4) . ?
C16 O10 1.258(4) . ?
C16 Cd3 2.711(3) . ?
C17 O12 1.236(4) . ?
C17 O11 1.254(4) . ?
C18 O8 1.252(3) . ?
C18 O7 1.256(3) . ?
C19 N2 1.304(4) . ?
C19 N1 1.358(4) . ?
C19 H19 0.9300 . ?
C20 N3 1.299(3) . ?
C20 N1 1.347(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(5) . ?
C21 C26 1.373(4) . ?
C21 N1 1.443(3) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(4) . ?
C24 C27 1.487(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.388(5) . ?
C27 C32 1.391(4) . ?
C28 C29 1.373(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(4) . ?
C30 N4 1.440(3) . ?
C31 C32 1.386(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N5 1.301(4) . ?
C33 N4 1.345(4) . ?
C33 H33 0.9300 . ?
C34 N6 1.299(4) . ?
C34 N4 1.357(4) . ?
C34 H34 0.9300 . ?
C35 N8 1.300(4) . ?
C35 N7 1.359(4) . ?
C35 H35 0.9300 . ?
C36 N9 1.294(4) . ?
C36 N7 1.361(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(4) . ?
C37 C42 1.370(4) . ?
C37 N7 1.437(3) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(4) . ?
C40 C40 1.493(5) 3_687 ?
C41 C42 1.386(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
Cd1 O3 2.2357(19) 3_666 ?
Cd1 O1 2.258(2) . ?
Cd1 O13 2.360(3) . ?
Cd1 N2 2.373(2) . ?
Cd1 O6 2.440(2) 3_566 ?
Cd1 O5 2.526(2) 3_566 ?
Cd2 N5 2.278(2) . ?
Cd2 N8 2.294(3) . ?
Cd2 O14 2.319(2) . ?
Cd2 O8 2.335(2) . ?
Cd2 O11 2.354(2) 1_455 ?
Cd2 O12 2.574(2) 1_455 ?
Cd2 O7 2.595(2) . ?
Cd3 O16 2.245(2) . ?
Cd3 N3 2.302(2) 3_576 ?
Cd3 O15 2.318(2) . ?
Cd3 O10 2.326(2) . ?
Cd3 O5 2.382(2) 1_565 ?
Cd3 O9 2.455(2) . ?
N2 N3 1.386(3) . ?
N3 Cd3 2.302(2) 3_576 ?
N5 N6 1.377(4) . ?
N8 N9 1.398(4) . ?
O3 Cd1 2.2357(19) 3_666 ?
O5 Cd3 2.382(2) 1_545 ?
O5 Cd1 2.526(2) 3_566 ?
O6 Cd1 2.440(2) 3_566 ?
O11 Cd2 2.354(2) 1_655 ?
O12 Cd2 2.574(2) 1_655 ?
O13 H131 0.8500 . ?
O13 H132 0.8500 . ?
O14 H141 0.8501 . ?
O14 H142 0.8499 . ?
O15 H151 0.8500 . ?
O15 H152 0.8501 . ?
O16 H162 0.8500 . ?
O16 H161 0.8500 . ?
O17 H171 0.8499 . ?
O17 H172 0.8501 . ?

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 C6 118.9(2) . . ?
C2 C1 C7 116.4(2) . . ?
C6 C1 C7 124.8(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 C8 122.2(2) . . ?
C3 C4 C8 119.3(2) . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C9 119.2(2) . . ?
C1 C6 C9 121.4(2) . . ?
O2 C7 O1 123.1(3) . . ?
O2 C7 C1 116.9(3) . . ?
O1 C7 C1 119.8(3) . . ?
O4 C8 O3 121.2(2) . . ?
O4 C8 C4 121.8(2) . . ?
O3 C8 C4 117.0(2) . . ?
O6 C9 O5 120.4(2) . . ?
O6 C9 C6 121.0(2) . . ?
O5 C9 C6 118.5(2) . . ?
C11 C10 C15 119.6(2) . . ?
C11 C10 C16 116.2(2) . . ?
C15 C10 C16 124.2(2) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 C17 121.9(3) . . ?
C12 C13 C17 119.0(3) . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C10 118.5(2) . . ?
C14 C15 C18 119.9(2) . . ?
C10 C15 C18 121.5(2) . . ?
O9 C16 O10 122.9(3) . . ?
O9 C16 C10 119.1(3) . . ?
O10 C16 C10 117.8(3) . . ?
O9 C16 Cd3 64.85(16) . . ?
O10 C16 Cd3 58.95(15) . . ?
C10 C16 Cd3 174.1(2) . . ?
O12 C17 O11 121.0(3) . . ?
O12 C17 C13 120.2(3) . . ?
O11 C17 C13 118.7(3) . . ?
O8 C18 O7 122.3(3) . . ?
O8 C18 C15 118.1(3) . . ?
O7 C18 C15 119.6(2) . . ?
N2 C19 N1 110.7(3) . . ?
N2 C19 H19 124.6 . . ?
N1 C19 H19 124.6 . . ?
N3 C20 N1 110.3(3) . . ?
N3 C20 H20 124.9 . . ?
N1 C20 H20 124.9 . . ?
C22 C21 C26 121.4(3) . . ?
C22 C21 N1 118.4(3) . . ?
C26 C21 N1 120.1(3) . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.2(3) . . ?
C23 C24 C27 119.4(3) . . ?
C25 C24 C27 122.4(3) . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.4(3) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C32 117.7(3) . . ?
C28 C27 C24 119.9(3) . . ?
C32 C27 C24 122.4(3) . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.5(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 N4 118.1(3) . . ?
C31 C30 N4 121.1(3) . . ?
C30 C31 C32 118.7(3) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C27 121.5(3) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
N5 C33 N4 110.1(3) . . ?
N5 C33 H33 125.0 . . ?
N4 C33 H33 125.0 . . ?
N6 C34 N4 111.6(3) . . ?
N6 C34 H34 124.2 . . ?
N4 C34 H34 124.2 . . ?
N8 C35 N7 109.7(3) . . ?
N8 C35 H35 125.1 . . ?
N7 C35 H35 125.1 . . ?
N9 C36 N7 111.2(3) . . ?
N9 C36 H36 124.4 . . ?
N7 C36 H36 124.4 . . ?
C38 C37 C42 120.5(3) . . ?
C38 C37 N7 119.0(3) . . ?
C42 C37 N7 120.5(3) . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C41 116.9(3) . . ?
C39 C40 C40 121.1(3) . 3_687 ?
C41 C40 C40 122.0(4) . 3_687 ?
C40 C41 C42 121.9(3) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C41 119.4(3) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
O3 Cd1 O1 100.40(8) 3_666 . ?
O3 Cd1 O13 91.03(9) 3_666 . ?
O1 Cd1 O13 164.94(7) . . ?
O3 Cd1 N2 150.23(8) 3_666 . ?
O1 Cd1 N2 83.37(8) . . ?
O13 Cd1 N2 81.86(8) . . ?
O3 Cd1 O6 82.20(7) 3_666 3_566 ?
O1 Cd1 O6 99.65(8) . 3_566 ?
O13 Cd1 O6 91.54(9) . 3_566 ?
N2 Cd1 O6 126.62(8) . 3_566 ?
O3 Cd1 O5 131.29(7) 3_666 3_566 ?
O1 Cd1 O5 75.77(8) . 3_566 ?
O13 Cd1 O5 103.98(8) . 3_566 ?
N2 Cd1 O5 78.39(7) . 3_566 ?
O6 Cd1 O5 51.89(6) 3_566 3_566 ?
N5 Cd2 N8 164.89(9) . . ?
N5 Cd2 O14 82.86(9) . . ?
N8 Cd2 O14 83.48(9) . . ?
N5 Cd2 O8 99.24(9) . . ?
N8 Cd2 O8 88.84(9) . . ?
O14 Cd2 O8 147.33(8) . . ?
N5 Cd2 O11 105.04(9) . 1_455 ?
N8 Cd2 O11 88.76(9) . 1_455 ?
O14 Cd2 O11 130.27(8) . 1_455 ?
O8 Cd2 O11 81.01(7) . 1_455 ?
N5 Cd2 O12 86.38(10) . 1_455 ?
N8 Cd2 O12 97.71(10) . 1_455 ?
O14 Cd2 O12 80.50(8) . 1_455 ?
O8 Cd2 O12 132.09(7) . 1_455 ?
O11 Cd2 O12 51.96(7) 1_455 1_455 ?
N5 Cd2 O7 85.13(8) . . ?
N8 Cd2 O7 89.79(9) . . ?
O14 Cd2 O7 95.55(8) . . ?
O8 Cd2 O7 52.58(7) . . ?
O11 Cd2 O7 133.59(7) 1_455 . ?
O12 Cd2 O7 171.03(8) 1_455 . ?
O16 Cd3 N3 154.98(8) . 3_576 ?
O16 Cd3 O15 92.56(8) . . ?
N3 Cd3 O15 84.14(9) 3_576 . ?
O16 Cd3 O10 123.07(8) . . ?
N3 Cd3 O10 79.83(9) 3_576 . ?
O15 Cd3 O10 116.84(7) . . ?
O16 Cd3 O5 93.99(8) . 1_565 ?
N3 Cd3 O5 74.36(8) 3_576 1_565 ?
O15 Cd3 O5 141.75(7) . 1_565 ?
O10 Cd3 O5 90.38(8) . 1_565 ?
O16 Cd3 O9 89.20(8) . . ?
N3 Cd3 O9 114.32(8) 3_576 . ?
O15 Cd3 O9 79.17(8) . . ?
O10 Cd3 O9 54.59(8) . . ?
O5 Cd3 O9 138.50(8) 1_565 . ?
O16 Cd3 C16 109.37(9) . . ?
N3 Cd3 C16 95.65(9) 3_576 . ?
O15 Cd3 C16 96.48(8) . . ?
O10 Cd3 C16 27.59(9) . . ?
O5 Cd3 C16 116.51(9) 1_565 . ?
O9 Cd3 C16 27.24(9) . . ?
C20 N1 C19 105.0(2) . . ?
C20 N1 C21 127.7(2) . . ?
C19 N1 C21 127.1(2) . . ?
C19 N2 N3 106.2(2) . . ?
C19 N2 Cd1 137.3(2) . . ?
N3 N2 Cd1 115.30(16) . . ?
C20 N3 N2 107.8(2) . . ?
C20 N3 Cd3 127.1(2) . 3_576 ?
N2 N3 Cd3 123.87(16) . 3_576 ?
C33 N4 C34 104.4(2) . . ?
C33 N4 C30 130.3(3) . . ?
C34 N4 C30 125.2(3) . . ?
C33 N5 N6 108.3(2) . . ?
C33 N5 Cd2 129.4(2) . . ?
N6 N5 Cd2 120.62(18) . . ?
C34 N6 N5 105.5(3) . . ?
C35 N7 C36 105.0(2) . . ?
C35 N7 C37 127.7(3) . . ?
C36 N7 C37 126.7(3) . . ?
C35 N8 N9 108.0(2) . . ?
C35 N8 Cd2 130.3(2) . . ?
N9 N8 Cd2 119.20(18) . . ?
C36 N9 N8 106.1(3) . . ?
C7 O1 Cd1 140.57(18) . . ?
C8 O3 Cd1 103.05(16) . 3_666 ?
C9 O5 Cd3 142.9(2) . 1_545 ?
C9 O5 Cd1 91.43(16) . 3_566 ?
Cd3 O5 Cd1 100.56(8) 1_545 3_566 ?
C9 O6 Cd1 96.19(17) . 3_566 ?
C18 O7 Cd2 86.04(16) . . ?
C18 O8 Cd2 98.28(18) . . ?
C16 O9 Cd3 87.91(19) . . ?
C16 O10 Cd3 93.46(19) . . ?
C17 O11 Cd2 98.46(18) . 1_655 ?
C17 O12 Cd2 88.46(18) . 1_655 ?
Cd1 O13 H131 119.2 . . ?
Cd1 O13 H132 100.9 . . ?
H131 O13 H132 110.4 . . ?
Cd2 O14 H141 119.2 . . ?
Cd2 O14 H142 124.3 . . ?
H141 O14 H142 109.5 . . ?
Cd3 O15 H151 102.9 . . ?
Cd3 O15 H152 112.7 . . ?
H151 O15 H152 109.5 . . ?
Cd3 O16 H162 112.9 . . ?
Cd3 O16 H161 107.7 . . ?
H162 O16 H161 109.5 . . ?
H171 O17 H172 109.2 . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_h2
_database_code_depnum_ccdc_archive 'CCDC 1577351'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2017-12-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H32 Cd4 N12 O18, 2(H2 O)'
_chemical_formula_sum            'C52 H36 Cd4 N12 O20'
_chemical_formula_weight         1598.53

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7918(2)
_cell_length_b                   20.1958(4)
_cell_length_c                   13.9061(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.116(2)
_cell_angle_gamma                90.00
_cell_volume                     2547.64(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4994
_cell_measurement_theta_min      2.9837
_cell_measurement_theta_max      30.1681

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_T_max  0.7228
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10499
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4484
_reflns_number_gt                4047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
omit -2 50
isor 0.01 o10 c11
isor 0.005 c10
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0251P)²+5.3596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4484
_refine_ls_number_parameters     397
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.168
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2967(5) 0.0399(2) 1.2379(3) 0.0262(9) Uani 1 1 d . . .
C2 C 1.3124(5) -0.0249(2) 1.2682(3) 0.0279(10) Uani 1 1 d . . .
H2 H 1.2687 -0.0584 1.2206 0.034 Uiso 1 1 calc R . .
C3 C 1.3944(5) -0.0398(2) 1.3706(3) 0.0291(10) Uani 1 1 d . . .
H3 H 1.4064 -0.0840 1.3909 0.035 Uiso 1 1 calc R . .
C4 C 1.4592(4) 0.0083(2) 1.4442(3) 0.0218(9) Uani 1 1 d . . .
C5 C 1.4426(6) 0.0734(2) 1.4094(3) 0.0448(14) Uani 1 1 d . . .
H5 H 1.4852 0.1072 1.4566 0.054 Uiso 1 1 calc R . .
C6 C 1.3647(7) 0.0892(2) 1.3068(4) 0.0508(16) Uani 1 1 d . . .
H6 H 1.3584 0.1330 1.2847 0.061 Uiso 1 1 calc R . .
C7 C 1.1254(5) 0.1119(2) 1.0991(3) 0.0305(10) Uani 1 1 d . . .
H7 H 1.1153 0.1452 1.1422 0.037 Uiso 1 1 calc R . .
C8 C 1.1894(5) 0.0231(2) 1.0436(3) 0.0293(10) Uani 1 1 d . . .
H8 H 1.2326 -0.0177 1.0421 0.035 Uiso 1 1 calc R . .
C9 C 0.6870(5) 0.0286(2) 0.2672(3) 0.0281(10) Uani 1 1 d . . .
C10 C 0.6544(9) 0.0792(3) 0.1993(5) 0.083(2) Uani 1 1 d U . .
H10 H 0.6806 0.1222 0.2231 0.100 Uiso 1 1 calc R . .
C11 C 0.5828(10) 0.0676(3) 0.0954(4) 0.101(3) Uani 1 1 d U . .
H11 H 0.5629 0.1032 0.0497 0.121 Uiso 1 1 calc R . .
C12 C 0.5396(5) 0.0058(2) 0.0566(3) 0.0320(11) Uani 1 1 d . . .
C13 C 0.5699(6) -0.0442(2) 0.1271(3) 0.0354(12) Uani 1 1 d . . .
H13 H 0.5405 -0.0871 0.1041 0.042 Uiso 1 1 calc R . .
C14 C 0.6435(5) -0.0329(2) 0.2323(3) 0.0333(11) Uani 1 1 d . . .
H14 H 0.6629 -0.0679 0.2789 0.040 Uiso 1 1 calc R . .
C15 C 0.8056(5) -0.0039(2) 0.4545(3) 0.0279(10) Uani 1 1 d . . .
H15 H 0.7893 -0.0493 0.4452 0.034 Uiso 1 1 calc R . .
C16 C 0.8102(5) 0.0996(2) 0.4234(3) 0.0277(10) Uani 1 1 d . . .
H16 H 0.7983 0.1402 0.3897 0.033 Uiso 1 1 calc R . .
C17 C 0.5942(4) 0.23591(18) 0.6099(3) 0.0150(8) Uani 1 1 d . . .
C18 C 0.4594(4) 0.21771(18) 0.6135(3) 0.0165(8) Uani 1 1 d . . .
H18 H 0.4568 0.2015 0.6754 0.020 Uiso 1 1 calc R . .
C19 C 0.3280(4) 0.22307(18) 0.5274(3) 0.0151(8) Uani 1 1 d . . .
C20 C 0.3317(4) 0.24822(18) 0.4344(3) 0.0154(8) Uani 1 1 d . . .
C21 C 0.4664(4) 0.26626(18) 0.4311(3) 0.0177(8) Uani 1 1 d . . .
H21 H 0.4688 0.2827 0.3693 0.021 Uiso 1 1 calc R . .
C22 C 0.5983(4) 0.26072(18) 0.5168(3) 0.0156(8) Uani 1 1 d . . .
C23 C 0.7289(4) 0.22789(19) 0.7081(3) 0.0171(8) Uani 1 1 d . . .
C24 C 0.7401(4) 0.2803(2) 0.5053(3) 0.0204(8) Uani 1 1 d . . .
C25 C 0.1875(4) 0.19956(18) 0.5380(3) 0.0178(8) Uani 1 1 d . . .
C26 C 0.1988(4) 0.2572(2) 0.3336(3) 0.0198(8) Uani 1 1 d . . .
Cd1 Cd 0.93747(3) 0.197509(14) 0.89894(2) 0.01788(9) Uani 1 1 d . . .
Cd2 Cd 0.99203(3) 0.165123(14) 0.65547(2) 0.01723(9) Uani 1 1 d . . .
N1 N 1.2075(4) 0.05702(17) 1.1319(2) 0.0267(8) Uani 1 1 d . . .
N2 N 1.0623(4) 0.11191(18) 0.9982(2) 0.0272(8) Uani 1 1 d . . .
N3 N 1.1043(4) 0.05467(18) 0.9618(3) 0.0296(8) Uani 1 1 d . . .
N4 N 0.8730(4) 0.09118(17) 0.5232(2) 0.0248(8) Uani 1 1 d . . .
N5 N 0.8701(4) 0.02419(17) 0.5438(3) 0.0270(8) Uani 1 1 d . . .
N6 N 0.7646(4) 0.04094(17) 0.3758(2) 0.0257(8) Uani 1 1 d . . .
O1 O 0.7975(3) 0.17289(13) 0.7234(2) 0.0195(6) Uani 1 1 d . . .
O2 O 0.7623(3) 0.27235(14) 0.7742(2) 0.0329(8) Uani 1 1 d . . .
O3 O 0.8597(3) 0.25641(16) 0.5640(3) 0.0370(8) Uani 1 1 d . . .
O4 O 0.7299(3) 0.32017(16) 0.4335(2) 0.0310(7) Uani 1 1 d . . .
O5 O 0.1998(3) 0.16767(15) 0.6181(2) 0.0288(7) Uani 1 1 d . . .
O6 O 0.0668(3) 0.21114(15) 0.4660(2) 0.0326(7) Uani 1 1 d . . .
O7 O 0.1201(3) 0.30850(14) 0.3260(2) 0.0242(6) Uani 1 1 d . . .
O8 O 0.1815(4) 0.21993(19) 0.2621(3) 0.0589(12) Uani 1 1 d . . .
O9 O 1.0307(4) 0.06318(14) 0.7425(2) 0.0349(8) Uani 1 1 d . . .
H91 H 1.0585 0.0583 0.8078 0.052 Uiso 1 1 d R . .
H92 H 0.9854 0.0303 0.7064 0.052 Uiso 1 1 d R . .
O10 O 0.9909(19) 0.0988(10) 0.2727(13) 0.349(9) Uani 1 1 d 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
C1 C2 1.367(6) . ?
C1 C6 1.368(6) . ?
C1 N1 1.444(5) . ?
C2 C3 1.380(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(6) . ?
C4 C4 1.491(8) 3_858 ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.302(5) . ?
C7 N1 1.344(5) . ?
C7 H7 0.9300 . ?
C8 N3 1.297(5) . ?
C8 N1 1.358(5) . ?
C8 H8 0.9300 . ?
C9 C14 1.342(6) . ?
C9 C10 1.346(7) . ?
C9 N6 1.434(5) . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(6) . ?
C12 C12 1.487(8) 3_655 ?
C13 C14 1.385(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N5 1.294(5) . ?
C15 N6 1.360(5) . ?
C15 H15 0.9300 . ?
C16 N4 1.300(5) . ?
C16 N6 1.348(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(5) . ?
C17 C22 1.402(5) . ?
C17 C23 1.508(5) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(5) . ?
C19 C25 1.514(5) . ?
C20 C21 1.386(5) . ?
C20 C26 1.523(5) . ?
C21 C22 1.394(5) . ?
C21 H21 0.9300 . ?
C22 C24 1.509(5) . ?
C23 O2 1.238(5) . ?
C23 O1 1.273(5) . ?
C23 Cd1 2.740(4) . ?
C24 O3 1.245(5) . ?
C24 O4 1.257(5) . ?
C25 O6 1.250(5) . ?
C25 O5 1.253(5) . ?
C26 O8 1.207(5) . ?
C26 O7 1.271(5) . ?
Cd1 O6 2.233(3) 4_666 ?
Cd1 N2 2.262(3) . ?
Cd1 O4 2.287(3) 4_566 ?
Cd1 O1 2.360(3) . ?
Cd1 O7 2.369(3) 4_666 ?
Cd1 O2 2.448(3) . ?
Cd2 O5 2.282(3) 1_655 ?
Cd2 O7 2.289(3) 4_666 ?
Cd2 N4 2.315(3) . ?
Cd2 O3 2.335(3) . ?
Cd2 O9 2.346(3) . ?
Cd2 O1 2.429(3) . ?
N2 N3 1.385(5) . ?
N4 N5 1.386(5) . ?
O4 Cd1 2.287(3) 4_565 ?
O5 Cd2 2.282(3) 1_455 ?
O6 Cd1 2.233(3) 4_465 ?
O7 Cd2 2.289(3) 4_465 ?
O7 Cd1 2.369(3) 4_465 ?
O9 H91 0.8500 . ?
O9 H92 0.8502 . ?

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 C6 120.8(4) . . ?
C2 C1 N1 119.9(4) . . ?
C6 C1 N1 119.3(4) . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 122.6(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.6(4) . . ?
C3 C4 C4 122.1(5) . 3_858 ?
C5 C4 C4 121.4(5) . 3_858 ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N2 C7 N1 110.3(4) . . ?
N2 C7 H7 124.9 . . ?
N1 C7 H7 124.9 . . ?
N3 C8 N1 111.5(4) . . ?
N3 C8 H8 124.2 . . ?
N1 C8 H8 124.2 . . ?
C14 C9 C10 119.3(4) . . ?
C14 C9 N6 120.8(4) . . ?
C10 C9 N6 119.9(4) . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 C11 116.3(4) . . ?
C13 C12 C12 122.1(5) . 3_655 ?
C11 C12 C12 121.5(5) . 3_655 ?
C12 C13 C14 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 120.2(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N5 C15 N6 111.7(4) . . ?
N5 C15 H15 124.2 . . ?
N6 C15 H15 124.2 . . ?
N4 C16 N6 110.2(4) . . ?
N4 C16 H16 124.9 . . ?
N6 C16 H16 124.9 . . ?
C18 C17 C22 119.1(3) . . ?
C18 C17 C23 117.2(3) . . ?
C22 C17 C23 123.7(3) . . ?
C17 C18 C19 122.1(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 C25 118.1(3) . . ?
C20 C19 C25 122.9(3) . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 C26 115.6(3) . . ?
C19 C20 C26 125.6(3) . . ?
C20 C21 C22 122.5(3) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C17 118.6(3) . . ?
C21 C22 C24 118.8(3) . . ?
C17 C22 C24 122.6(3) . . ?
O2 C23 O1 122.2(3) . . ?
O2 C23 C17 119.4(3) . . ?
O1 C23 C17 118.1(3) . . ?
O2 C23 Cd1 63.3(2) . . ?
O1 C23 Cd1 59.29(18) . . ?
C17 C23 Cd1 168.4(3) . . ?
O3 C24 O4 122.9(4) . . ?
O3 C24 C22 120.3(4) . . ?
O4 C24 C22 116.8(3) . . ?
O6 C25 O5 123.6(4) . . ?
O6 C25 C19 118.9(3) . . ?
O5 C25 C19 117.4(3) . . ?
O8 C26 O7 123.1(4) . . ?
O8 C26 C20 119.3(4) . . ?
O7 C26 C20 117.1(3) . . ?
O6 Cd1 N2 106.58(12) 4_666 . ?
O6 Cd1 O4 116.77(11) 4_666 4_566 ?
N2 Cd1 O4 94.08(13) . 4_566 ?
O6 Cd1 O1 128.56(11) 4_666 . ?
N2 Cd1 O1 116.12(11) . . ?
O4 Cd1 O1 88.20(10) 4_566 . ?
O6 Cd1 O7 79.65(10) 4_666 4_666 ?
N2 Cd1 O7 84.30(12) . 4_666 ?
O4 Cd1 O7 163.09(10) 4_566 4_666 ?
O1 Cd1 O7 77.53(9) . 4_666 ?
O6 Cd1 O2 85.50(10) 4_666 . ?
N2 Cd1 O2 167.82(12) . . ?
O4 Cd1 O2 78.71(11) 4_566 . ?
O1 Cd1 O2 54.41(9) . . ?
O7 Cd1 O2 99.71(11) 4_666 . ?
O6 Cd1 C23 108.55(11) 4_666 . ?
N2 Cd1 C23 142.79(12) . . ?
O4 Cd1 C23 80.88(11) 4_566 . ?
O1 Cd1 C23 27.65(10) . . ?
O7 Cd1 C23 90.22(10) 4_666 . ?
O2 Cd1 C23 26.87(10) . . ?
O5 Cd2 O7 92.45(10) 1_655 4_666 ?
O5 Cd2 N4 93.37(12) 1_655 . ?
O7 Cd2 N4 152.74(11) 4_666 . ?
O5 Cd2 O3 102.56(10) 1_655 . ?
O7 Cd2 O3 110.83(11) 4_666 . ?
N4 Cd2 O3 93.81(12) . . ?
O5 Cd2 O9 98.79(11) 1_655 . ?
O7 Cd2 O9 75.58(10) 4_666 . ?
N4 Cd2 O9 77.23(11) . . ?
O3 Cd2 O9 157.30(11) . . ?
O5 Cd2 O1 169.74(10) 1_655 . ?
O7 Cd2 O1 77.68(9) 4_666 . ?
N4 Cd2 O1 96.69(11) . . ?
O3 Cd2 O1 78.76(10) . . ?
O9 Cd2 O1 81.60(10) . . ?
C7 N1 C8 104.6(3) . . ?
C7 N1 C1 126.7(4) . . ?
C8 N1 C1 128.7(4) . . ?
C7 N2 N3 107.9(3) . . ?
C7 N2 Cd1 125.8(3) . . ?
N3 N2 Cd1 125.5(2) . . ?
C8 N3 N2 105.7(3) . . ?
C16 N4 N5 108.1(3) . . ?
C16 N4 Cd2 131.2(3) . . ?
N5 N4 Cd2 120.6(2) . . ?
C15 N5 N4 105.7(3) . . ?
C16 N6 C15 104.3(3) . . ?
C16 N6 C9 128.0(4) . . ?
C15 N6 C9 127.6(3) . . ?
C23 O1 Cd1 93.1(2) . . ?
C23 O1 Cd2 115.6(2) . . ?
Cd1 O1 Cd2 100.40(10) . . ?
C23 O2 Cd1 89.8(2) . . ?
C24 O3 Cd2 148.7(3) . . ?
C24 O4 Cd1 104.8(2) . 4_565 ?
C25 O5 Cd2 114.7(2) . 1_455 ?
C25 O6 Cd1 134.9(3) . 4_465 ?
C26 O7 Cd2 110.8(2) . 4_465 ?
C26 O7 Cd1 117.0(2) . 4_465 ?
Cd2 O7 Cd1 104.36(10) 4_465 4_465 ?
Cd2 O9 H91 125.2 . . ?
Cd2 O9 H92 115.8 . . ?
H91 O9 H92 115.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H91 N3 0.85 2.02 2.863(4) 172.9 .
O9 H92 N5 0.85 2.12 2.730(4) 128.7 .
O9 H92 O10 0.85 2.62 3.28(2) 135.0 3_756

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.096
