# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1547779'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-07-03 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         'C37 H32 Cd2 N6 O8 [+ solvent]'
_chemical_formula_sum            'C37 H32 Cd2 N6 O8'
_chemical_formula_weight         913.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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                   10.9405(12)
_cell_length_b                   12.6609(13)
_cell_length_c                   17.2175(18)
_cell_angle_alpha                91.149(3)
_cell_angle_beta                 96.514(3)
_cell_angle_gamma                112.944(3)
_cell_volume                     2176.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8911
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.67

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   0.6275
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.028
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18248
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         27.697
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10079
_reflns_number_gt                7391
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0733P)²] 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         10079
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.70713(3) 0.48281(3) 0.30457(2) 0.02638(11) Uani 1 1 d . . . . .
Cd2 Cd 1.16940(3) 0.45039(3) 0.30026(2) 0.03098(12) Uani 1 1 d . . . . .
C1 C 0.6434(5) 0.3082(4) 0.4094(3) 0.0363(12) Uani 1 1 d . . . . .
C2 C 0.6000(5) 0.2012(4) 0.4546(3) 0.0329(11) Uani 1 1 d . . . . .
C3 C 0.5182(5) 0.0973(4) 0.4180(3) 0.0343(11) Uani 1 1 d . . . . .
H3 H 0.4881 0.0927 0.3648 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6459(5) 0.2100(4) 0.5353(3) 0.0412(13) Uani 1 1 d . . . . .
H4 H 0.7028 0.2809 0.5602 0.049 Uiso 1 1 calc R U . . .
C5 C 0.6065(5) 0.1133(4) 0.5775(3) 0.0404(12) Uani 1 1 d . . . . .
H5 H 0.6357 0.1200 0.6309 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5226(4) 0.0047(4) 0.5407(3) 0.0313(10) Uani 1 1 d . . . . .
C7 C 0.7918(6) 0.6868(4) 0.3891(3) 0.0429(14) Uani 1 1 d . . . . .
C8 C 0.8511(6) 0.8084(5) 0.4310(3) 0.0436(14) Uani 1 1 d . . . . .
C9 C 0.7651(6) 0.8571(4) 0.4553(3) 0.0443(14) Uani 1 1 d . . . . .
H9 H 0.6728 0.8170 0.4444 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9865(6) 0.8643(4) 0.4457(3) 0.0441(14) Uani 1 1 d . . . . .
H10 H 1.0414 0.8305 0.4287 0.053 Uiso 1 1 calc R U . . .
C11 C 1.0460(5) 0.9783(4) 0.4884(3) 0.0358(12) Uani 1 1 d . . . . .
C12 C 1.1832(5) 1.0353(5) 0.5045(3) 0.0455(13) Uani 1 1 d . . . . .
H12 H 1.2397 1.0024 0.4888 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5869(7) 0.5521(5) 0.1793(3) 0.0451(15) Uani 1 1 d . . . . .
C14 C 0.9140(4) 0.4430(3) 0.1967(3) 0.0265(10) Uani 1 1 d . . . . .
C15 C 0.8320(5) 0.4415(4) 0.1195(3) 0.0361(12) Uani 1 1 d . . . . .
C16 C 0.6982(6) 0.3734(5) 0.1052(4) 0.0542(17) Uani 1 1 d . . . . .
H16 H 0.6531 0.3229 0.1407 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6278(5) 0.3872(5) 0.0245(4) 0.0534(17) Uani 1 1 d . . . . .
C18 C 0.4915(7) 0.3227(5) 0.0103(4) 0.0651(19) Uani 1 1 d . . . . .
H18 H 0.4471 0.2701 0.0450 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4240(7) 0.3401(5) -0.0583(3) 0.0586(17) Uani 1 1 d . . . . .
H19 H 0.3325 0.2976 -0.0709 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4951(7) 0.4234(6) -0.1098(3) 0.0551(17) Uani 1 1 d . . . . .
C21 C 0.6239(8) 0.4852(6) -0.0963(4) 0.0648(19) Uani 1 1 d . . . . .
H21 H 0.6663 0.5393 -0.1306 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7031(7) 0.4665(5) -0.0226(4) 0.0562(16) Uani 1 1 d . . . . .
C23 C 0.8336(8) 0.5251(7) -0.0087(4) 0.083(3) Uani 1 1 d . . . . .
H23 H 0.8804 0.5715 -0.0455 0.100 Uiso 1 1 calc R U . . .
C24 C 0.8985(7) 0.5151(6) 0.0630(3) 0.0595(18) Uani 1 1 d . . . . .
H24 H 0.9899 0.5586 0.0746 0.071 Uiso 1 1 calc R U . . .
C25 C 1.0103(5) 0.3553(4) 0.4374(2) 0.0322(11) Uani 1 1 d . . . . .
H25A H 0.9481 0.3568 0.4730 0.039 Uiso 1 1 calc R U . . .
H25B H 1.0810 0.3391 0.4671 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9367(4) 0.2594(4) 0.3728(2) 0.0268(10) Uani 1 1 d . . . . .
H26A H 0.8984 0.1869 0.3966 0.032 Uiso 1 1 calc R U . . .
H26B H 0.8637 0.2742 0.3446 0.032 Uiso 1 1 calc R U . . .
C27 C 1.1175(5) 0.1981(4) 0.3509(3) 0.0365(12) Uani 1 1 d . . . . .
H27A H 1.0719 0.1150 0.3466 0.044 Uiso 1 1 calc R U . . .
H27B H 1.1442 0.2231 0.4061 0.044 Uiso 1 1 calc R U . . .
C28 C 1.2406(6) 0.2326(5) 0.3095(4) 0.0529(15) Uani 1 1 d . . . . .
H28A H 1.3005 0.1992 0.3336 0.064 Uiso 1 1 calc R U . . .
H28B H 1.2149 0.2038 0.2550 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9476(5) 0.1893(4) 0.2403(2) 0.0305(11) Uani 1 1 d . . . . .
H29A H 1.0077 0.1702 0.2108 0.037 Uiso 1 1 calc R U . . .
H29B H 0.9203 0.2428 0.2110 0.037 Uiso 1 1 calc R U . . .
C30 C 0.8236(5) 0.0799(4) 0.2440(2) 0.0275(10) Uani 1 1 d . . . . .
C31 C 0.8292(5) -0.0274(4) 0.2519(3) 0.0299(10) Uani 1 1 d . . . . .
H31 H 0.9119 -0.0331 0.2584 0.036 Uiso 1 1 calc R U . . .
C32 C 0.7133(5) -0.1257(4) 0.2501(3) 0.0295(10) Uani 1 1 d . . . . .
H32 H 0.7174 -0.1974 0.2549 0.035 Uiso 1 1 calc R U . . .
C33 C 0.5919(4) -0.1154(4) 0.2410(2) 0.0297(11) Uani 1 1 d . . . . .
C34 C 0.5844(5) -0.0098(4) 0.2327(3) 0.0361(12) Uani 1 1 d . . . . .
H34 H 0.5017 -0.0040 0.2261 0.043 Uiso 1 1 calc R U . . .
C35 C 0.6993(5) 0.0859(4) 0.2344(3) 0.0363(12) Uani 1 1 d . . . . .
H35 H 0.6942 0.1571 0.2290 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2637(5) -0.3135(4) 0.2135(4) 0.0570(18) Uani 1 1 d . . . . .
H36 H 0.1738 -0.3378 0.1935 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4390(5) -0.3086(4) 0.2787(3) 0.0286(10) Uani 1 1 d . . . . .
H37 H 0.5005 -0.3255 0.3125 0.034 Uiso 1 1 calc R U . . .
N1 N 1.0246(4) 0.2495(3) 0.3169(2) 0.0250(8) Uani 1 1 d . . . . .
N2 N 1.3103(5) 0.3595(4) 0.3146(4) 0.0659(16) Uani 1 1 d . . . . .
H2A H 1.3643 0.3796 0.2777 0.079 Uiso 1 1 calc R U . . .
H2B H 1.3609 0.3825 0.3610 0.079 Uiso 1 1 calc R U . . .
N3 N 1.0689(4) 0.4694(3) 0.4055(2) 0.0311(9) Uani 1 1 d . . . . .
H3A H 1.1287 0.5197 0.4419 0.037 Uiso 1 1 calc R U . . .
H3B H 1.0050 0.4947 0.3910 0.037 Uiso 1 1 calc R U . . .
N4 N 0.4684(4) -0.2154(3) 0.2387(2) 0.0337(10) Uani 1 1 d . . . . .
N5 N 0.3102(4) -0.3740(3) 0.2637(2) 0.0348(10) Uani 1 1 d . . . . .
N6 N 0.3557(4) -0.2178(4) 0.1954(3) 0.0642(17) Uani 1 1 d . . . . .
O1 O 0.5962(4) 0.2987(3) 0.3377(2) 0.0470(9) Uani 1 1 d . . . . .
O2 O 0.7256(4) 0.4011(3) 0.4427(2) 0.0564(11) Uani 1 1 d . . . . .
O3 O 0.8617(3) 0.4299(3) 0.25846(18) 0.0334(8) Uani 1 1 d . . . . .
O4 O 1.0344(3) 0.4564(3) 0.19322(18) 0.0304(7) Uani 1 1 d . . . . .
O5 O 0.6704(4) 0.6325(3) 0.3818(2) 0.0464(10) Uani 1 1 d . . . . .
O6 O 0.8730(4) 0.6470(3) 0.3652(2) 0.0514(11) Uani 1 1 d . . . . .
O7 O 0.5258(4) 0.4638(4) 0.2190(2) 0.0517(11) Uani 1 1 d . . . . .
O8 O 0.7037(4) 0.6119(3) 0.1953(2) 0.0499(10) 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
Cd1 O3 2.260(3) . ?
Cd1 O7 2.261(3) . ?
Cd1 O1 2.288(3) . ?
Cd1 O6 2.291(3) . ?
Cd1 O5 2.477(4) . ?
Cd1 O8 2.523(4) . ?
Cd1 O2 2.630(4) . ?
Cd2 N2 2.252(5) . ?
Cd2 O4 2.250(3) . ?
Cd2 N3 2.279(4) . ?
Cd2 N5 2.306(4) 1_665 ?
Cd2 N1 2.460(3) . ?
C1 O2 1.246(6) . ?
C1 O1 1.267(6) . ?
C1 C2 1.513(6) . ?
C2 C3 1.360(7) . ?
C2 C4 1.410(7) . ?
C3 C6 1.425(6) 2_656 ?
C3 H3 0.9300 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(7) . ?
C5 H5 0.9300 . ?
C6 C6 1.418(9) 2_656 ?
C6 C3 1.425(6) 2_656 ?
C7 O5 1.224(7) . ?
C7 O6 1.279(7) . ?
C7 C8 1.543(7) . ?
C8 C10 1.360(8) . ?
C8 C9 1.405(8) . ?
C9 C12 1.388(7) 2_776 ?
C9 H9 0.9300 . ?
C10 C11 1.471(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(7) . ?
C11 C11 1.410(10) 2_776 ?
C12 C9 1.388(7) 2_776 ?
C12 H12 0.9300 . ?
C13 O8 1.200(7) . ?
C13 O7 1.310(7) . ?
C13 C20 1.523(7) 2_665 ?
C14 O3 1.248(6) . ?
C14 O4 1.269(6) . ?
C14 C15 1.513(6) . ?
C15 C16 1.368(7) . ?
C15 C24 1.418(8) . ?
C16 C17 1.557(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(8) . ?
C17 C22 1.373(9) . ?
C18 C19 1.389(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.434(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.308(9) . ?
C20 C13 1.523(7) 2_665 ?
C21 C22 1.531(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.317(10) . ?
C23 C24 1.386(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N3 1.479(5) . ?
C25 C26 1.530(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N1 1.472(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N1 1.482(6) . ?
C27 C28 1.511(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N2 1.481(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N1 1.496(5) . ?
C29 C30 1.523(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.383(7) . ?
C30 C31 1.393(6) . ?
C31 C32 1.385(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(6) . ?
C33 N4 1.443(5) . ?
C34 C35 1.361(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 N6 1.309(7) . ?
C36 N5 1.350(6) . ?
C36 H36 0.9300 . ?
C37 N5 1.318(6) . ?
C37 N4 1.325(5) . ?
C37 H37 0.9300 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 N6 1.357(5) . ?
N5 Cd2 2.306(4) 1_445 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O7 116.80(13) . . ?
O3 Cd1 O1 89.70(13) . . ?
O7 Cd1 O1 89.19(15) . . ?
O3 Cd1 O6 90.44(15) . . ?
O7 Cd1 O6 128.95(15) . . ?
O1 Cd1 O6 135.97(14) . . ?
O3 Cd1 O5 145.31(12) . . ?
O7 Cd1 O5 88.94(13) . . ?
O1 Cd1 O5 114.92(14) . . ?
O6 Cd1 O5 54.88(14) . . ?
O3 Cd1 O8 93.97(13) . . ?
O7 Cd1 O8 54.40(15) . . ?
O1 Cd1 O8 140.58(14) . . ?
O6 Cd1 O8 83.29(13) . . ?
O5 Cd1 O8 82.27(12) . . ?
O3 Cd1 O2 95.22(12) . . ?
O7 Cd1 O2 130.78(15) . . ?
O1 Cd1 O2 52.62(13) . . ?
O6 Cd1 O2 83.56(13) . . ?
O5 Cd1 O2 82.71(12) . . ?
O8 Cd1 O2 163.99(12) . . ?
N2 Cd2 O4 129.32(19) . . ?
N2 Cd2 N3 117.97(18) . . ?
O4 Cd2 N3 106.38(13) . . ?
N2 Cd2 N5 100.47(16) . 1_665 ?
O4 Cd2 N5 83.48(12) . 1_665 ?
N3 Cd2 N5 111.97(15) . 1_665 ?
N2 Cd2 N1 75.49(15) . . ?
O4 Cd2 N1 91.83(11) . . ?
N3 Cd2 N1 78.06(13) . . ?
N5 Cd2 N1 169.77(14) 1_665 . ?
O2 C1 O1 122.3(5) . . ?
O2 C1 C2 119.6(5) . . ?
O1 C1 C2 118.0(4) . . ?
C3 C2 C4 120.0(4) . . ?
C3 C2 C1 120.6(5) . . ?
C4 C2 C1 119.4(4) . . ?
C2 C3 C6 121.5(4) . 2_656 ?
C2 C3 H3 119.2 . . ?
C6 C3 H3 119.2 2_656 . ?
C5 C4 C2 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C2 C4 H4 120.0 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C6 119.2(5) . 2_656 ?
C5 C6 C3 122.5(4) . 2_656 ?
C6 C6 C3 118.3(5) 2_656 2_656 ?
O5 C7 O6 123.3(5) . . ?
O5 C7 C8 118.8(6) . . ?
O6 C7 C8 117.9(5) . . ?
C10 C8 C9 121.6(5) . . ?
C10 C8 C7 118.7(6) . . ?
C9 C8 C7 119.7(5) . . ?
C12 C9 C8 120.4(5) 2_776 . ?
C12 C9 H9 119.8 2_776 . ?
C8 C9 H9 119.8 . . ?
C8 C10 C11 119.9(6) . . ?
C8 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C11 123.9(6) . 2_776 ?
C12 C11 C10 120.5(5) . . ?
C11 C11 C10 115.6(6) 2_776 . ?
C11 C12 C9 118.6(6) . 2_776 ?
C11 C12 H12 120.7 . . ?
C9 C12 H12 120.7 2_776 . ?
O8 C13 O7 122.3(5) . . ?
O8 C13 C20 120.0(6) . 2_665 ?
O7 C13 C20 117.7(6) . 2_665 ?
O3 C14 O4 124.1(4) . . ?
O3 C14 C15 119.9(4) . . ?
O4 C14 C15 116.0(4) . . ?
C16 C15 C24 121.2(5) . . ?
C16 C15 C14 121.3(5) . . ?
C24 C15 C14 117.4(5) . . ?
C15 C16 C17 114.5(6) . . ?
C15 C16 H16 122.7 . . ?
C17 C16 H16 122.7 . . ?
C18 C17 C22 126.5(6) . . ?
C18 C17 C16 115.4(6) . . ?
C22 C17 C16 117.9(5) . . ?
C17 C18 C19 116.7(7) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
C18 C19 C20 120.2(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 123.3(6) . . ?
C21 C20 C13 118.9(7) . 2_665 ?
C19 C20 C13 117.6(6) . 2_665 ?
C20 C21 C22 118.4(7) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C17 125.4(7) . . ?
C23 C22 C21 119.7(6) . . ?
C17 C22 C21 114.9(6) . . ?
C22 C23 C24 117.5(8) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C23 C24 C15 123.0(7) . . ?
C23 C24 H24 118.5 . . ?
C15 C24 H24 118.5 . . ?
N3 C25 C26 112.1(3) . . ?
N3 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
N3 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N1 C26 C25 112.8(4) . . ?
N1 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
N1 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N1 C27 C28 111.3(4) . . ?
N1 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N1 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N2 C28 C27 109.9(5) . . ?
N2 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
N2 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N1 C29 C30 116.7(4) . . ?
N1 C29 H29A 108.1 . . ?
C30 C29 H29A 108.1 . . ?
N1 C29 H29B 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C35 C30 C31 118.3(4) . . ?
C35 C30 C29 118.8(4) . . ?
C31 C30 C29 122.8(4) . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 118.7(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 121.2(4) . . ?
C32 C33 N4 120.7(4) . . ?
C34 C33 N4 118.1(4) . . ?
C33 C34 C35 119.3(5) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C30 C35 C34 121.6(4) . . ?
C30 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
N6 C36 N5 114.5(5) . . ?
N6 C36 H36 122.8 . . ?
N5 C36 H36 122.8 . . ?
N5 C37 N4 110.3(4) . . ?
N5 C37 H37 124.8 . . ?
N4 C37 H37 124.8 . . ?
C26 N1 C27 112.2(3) . . ?
C26 N1 C29 112.3(3) . . ?
C27 N1 C29 112.4(4) . . ?
C26 N1 Cd2 103.7(2) . . ?
C27 N1 Cd2 104.7(3) . . ?
C29 N1 Cd2 111.0(2) . . ?
C28 N2 Cd2 113.3(3) . . ?
C28 N2 H2A 108.9 . . ?
Cd2 N2 H2A 108.9 . . ?
C28 N2 H2B 108.9 . . ?
Cd2 N2 H2B 108.9 . . ?
H2A N2 H2B 107.7 . . ?
C25 N3 Cd2 108.1(3) . . ?
C25 N3 H3A 110.1 . . ?
Cd2 N3 H3A 110.1 . . ?
C25 N3 H3B 110.1 . . ?
Cd2 N3 H3B 110.1 . . ?
H3A N3 H3B 108.4 . . ?
C37 N4 N6 109.5(4) . . ?
C37 N4 C33 130.5(4) . . ?
N6 N4 C33 119.7(4) . . ?
C37 N5 C36 102.9(4) . . ?
C37 N5 Cd2 136.0(3) . 1_445 ?
C36 N5 Cd2 121.1(3) . 1_445 ?
C36 N6 N4 102.7(4) . . ?
C1 O1 Cd1 100.3(3) . . ?
C1 O2 Cd1 84.8(3) . . ?
C14 O3 Cd1 134.7(3) . . ?
C14 O4 Cd2 121.5(3) . . ?
C7 O5 Cd1 87.1(4) . . ?
C7 O6 Cd1 94.3(3) . . ?
C13 O7 Cd1 96.3(3) . . ?
C13 O8 Cd1 87.0(3) . . ?

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
O2 C1 C2 C3 -175.1(5) . . . . ?
O1 C1 C2 C3 3.2(7) . . . . ?
O2 C1 C2 C4 4.6(7) . . . . ?
O1 C1 C2 C4 -177.1(5) . . . . ?
C4 C2 C3 C6 -0.4(8) . . . 2_656 ?
C1 C2 C3 C6 179.3(4) . . . 2_656 ?
C3 C2 C4 C5 -0.8(8) . . . . ?
C1 C2 C4 C5 179.5(5) . . . . ?
C2 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 C6 -0.5(9) . . . 2_656 ?
C4 C5 C6 C3 178.8(5) . . . 2_656 ?
O5 C7 C8 C10 173.8(5) . . . . ?
O6 C7 C8 C10 -4.7(7) . . . . ?
O5 C7 C8 C9 -4.0(7) . . . . ?
O6 C7 C8 C9 177.4(5) . . . . ?
C10 C8 C9 C12 -0.1(8) . . . 2_776 ?
C7 C8 C9 C12 177.7(5) . . . 2_776 ?
C9 C8 C10 C11 0.4(8) . . . . ?
C7 C8 C10 C11 -177.4(4) . . . . ?
C8 C10 C11 C12 179.2(5) . . . . ?
C8 C10 C11 C11 0.2(8) . . . 2_776 ?
C11 C11 C12 C9 -1.3(9) 2_776 . . 2_776 ?
C10 C11 C12 C9 179.8(5) . . . 2_776 ?
O3 C14 C15 C16 -33.7(7) . . . . ?
O4 C14 C15 C16 145.4(5) . . . . ?
O3 C14 C15 C24 145.2(5) . . . . ?
O4 C14 C15 C24 -35.7(6) . . . . ?
C24 C15 C16 C17 -1.9(8) . . . . ?
C14 C15 C16 C17 177.0(4) . . . . ?
C15 C16 C17 C18 -177.4(5) . . . . ?
C15 C16 C17 C22 -1.7(8) . . . . ?
C22 C17 C18 C19 -0.3(10) . . . . ?
C16 C17 C18 C19 175.0(5) . . . . ?
C17 C18 C19 C20 -1.2(10) . . . . ?
C18 C19 C20 C21 0.8(10) . . . . ?
C18 C19 C20 C13 -173.4(6) . . . 2_665 ?
C19 C20 C21 C22 1.0(10) . . . . ?
C13 C20 C21 C22 175.1(5) 2_665 . . . ?
C18 C17 C22 C23 -178.3(8) . . . . ?
C16 C17 C22 C23 6.5(10) . . . . ?
C18 C17 C22 C21 2.0(10) . . . . ?
C16 C17 C22 C21 -173.2(5) . . . . ?
C20 C21 C22 C23 178.0(7) . . . . ?
C20 C21 C22 C17 -2.3(9) . . . . ?
C17 C22 C23 C24 -7.0(12) . . . . ?
C21 C22 C23 C24 172.7(6) . . . . ?
C22 C23 C24 C15 2.8(12) . . . . ?
C16 C15 C24 C23 1.5(10) . . . . ?
C14 C15 C24 C23 -177.4(6) . . . . ?
N3 C25 C26 N1 60.0(5) . . . . ?
N1 C27 C28 N2 58.2(6) . . . . ?
N1 C29 C30 C35 99.2(5) . . . . ?
N1 C29 C30 C31 -84.9(6) . . . . ?
C35 C30 C31 C32 0.1(7) . . . . ?
C29 C30 C31 C32 -175.9(4) . . . . ?
C30 C31 C32 C33 -0.6(7) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C31 C32 C33 N4 179.9(4) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
N4 C33 C34 C35 -179.8(4) . . . . ?
C31 C30 C35 C34 0.1(7) . . . . ?
C29 C30 C35 C34 176.3(4) . . . . ?
C33 C34 C35 C30 0.2(8) . . . . ?
C25 C26 N1 C27 73.4(4) . . . . ?
C25 C26 N1 C29 -158.9(4) . . . . ?
C25 C26 N1 Cd2 -39.0(4) . . . . ?
C28 C27 N1 C26 -156.1(4) . . . . ?
C28 C27 N1 C29 76.2(5) . . . . ?
C28 C27 N1 Cd2 -44.3(5) . . . . ?
C30 C29 N1 C26 -45.4(5) . . . . ?
C30 C29 N1 C27 82.3(5) . . . . ?
C30 C29 N1 Cd2 -160.9(3) . . . . ?
C27 C28 N2 Cd2 -39.6(6) . . . . ?
C26 C25 N3 Cd2 -44.2(4) . . . . ?
N5 C37 N4 N6 0.2(6) . . . . ?
N5 C37 N4 C33 173.9(5) . . . . ?
C32 C33 N4 C37 37.9(8) . . . . ?
C34 C33 N4 C37 -143.0(5) . . . . ?
C32 C33 N4 N6 -148.9(5) . . . . ?
C34 C33 N4 N6 30.2(7) . . . . ?
N4 C37 N5 C36 -1.1(6) . . . . ?
N4 C37 N5 Cd2 177.7(4) . . . 1_445 ?
N6 C36 N5 C37 1.8(8) . . . . ?
N6 C36 N5 Cd2 -177.3(5) . . . 1_445 ?
N5 C36 N6 N4 -1.7(8) . . . . ?
C37 N4 N6 C36 0.8(7) . . . . ?
C33 N4 N6 C36 -173.7(5) . . . . ?
O2 C1 O1 Cd1 1.1(6) . . . . ?
C2 C1 O1 Cd1 -177.1(4) . . . . ?
O1 C1 O2 Cd1 -1.0(5) . . . . ?
C2 C1 O2 Cd1 177.3(4) . . . . ?
O4 C14 O3 Cd1 145.6(3) . . . . ?
C15 C14 O3 Cd1 -35.3(6) . . . . ?
O3 C14 O4 Cd2 2.8(6) . . . . ?
C15 C14 O4 Cd2 -176.2(3) . . . . ?
O6 C7 O5 Cd1 -5.9(5) . . . . ?
C8 C7 O5 Cd1 175.6(4) . . . . ?
O5 C7 O6 Cd1 6.4(5) . . . . ?
C8 C7 O6 Cd1 -175.1(3) . . . . ?
O8 C13 O7 Cd1 -0.4(6) . . . . ?
C20 C13 O7 Cd1 178.5(4) 2_665 . . . ?
O7 C13 O8 Cd1 0.3(5) . . . . ?
C20 C13 O8 Cd1 -178.5(4) 2_665 . . . ?

_refine_diff_density_max         1.858
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.118


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1547777'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-07-03 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         '2(C21 H24 Cd N6 O4), 2(C3 H7 N O), H2 O'
_chemical_formula_sum            'C48 H64 Cd2 N14 O11'
_chemical_formula_weight         1237.93

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      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                   10.7640(15)
_cell_length_b                   10.8279(15)
_cell_length_c                   14.278(2)
_cell_angle_alpha                69.098(2)
_cell_angle_beta                 85.433(3)
_cell_angle_gamma                64.744(2)
_cell_volume                     1400.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4137
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             634
_exptl_transmission_factor_min   0.6302
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.827
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9594
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.532
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6369
_reflns_number_gt                5258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0732P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6369
_refine_ls_number_parameters     345
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.013
_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 0.11681(2) 0.39218(2) 0.17152(2) 0.03878(11) Uani 1 1 d . . . . .
C1 C 0.0516(4) 0.6944(3) 0.1027(3) 0.0413(8) Uani 1 1 d . . . . .
C2 C 0.0260(3) 0.8536(3) 0.0493(2) 0.0359(7) Uani 1 1 d . . . . .
C3 C -0.0755(4) 0.9615(3) 0.0787(2) 0.0384(7) Uani 1 1 d . . . . .
H3 H -0.1263 0.9361 0.1318 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1018(4) 0.8923(3) -0.0291(3) 0.0382(7) Uani 1 1 d . . . . .
H4 H 0.1707 0.8205 -0.0489 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3192(4) 0.2096(3) 0.0885(3) 0.0422(8) Uani 1 1 d . . . . .
C6 C 0.4140(3) 0.1013(3) 0.0430(3) 0.0397(7) Uani 1 1 d . . . . .
C7 C 0.3672(4) 0.0952(4) -0.0434(3) 0.0462(8) Uani 1 1 d . . . . .
H7 H 0.2778 0.1586 -0.0723 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5470(4) 0.0042(4) 0.0861(3) 0.0475(8) Uani 1 1 d . . . . .
H8 H 0.5787 0.0061 0.1441 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1838(5) 0.2180(5) 0.4072(3) 0.0612(11) Uani 1 1 d . . . . .
H9A H 0.1790 0.2214 0.4744 0.073 Uiso 1 1 calc R U . . .
H9B H 0.2738 0.1439 0.4040 0.073 Uiso 1 1 calc R U . . .
C10 C 0.0757(4) 0.1783(4) 0.3871(3) 0.0518(9) Uani 1 1 d . . . . .
H10A H 0.0881 0.0850 0.4378 0.062 Uiso 1 1 calc R U . . .
H10B H -0.0140 0.2512 0.3924 0.062 Uiso 1 1 calc R U . . .
C11 C -0.1583(4) 0.3517(4) 0.2119(3) 0.0583(10) Uani 1 1 d . . . . .
H11A H -0.2452 0.3614 0.1882 0.070 Uiso 1 1 calc R U . . .
H11B H -0.1753 0.3892 0.2663 0.070 Uiso 1 1 calc R U . . .
C12 C -0.0566(4) 0.1913(4) 0.2507(3) 0.0564(10) Uani 1 1 d . . . . .
H12A H -0.0944 0.1373 0.3052 0.068 Uiso 1 1 calc R U . . .
H12B H -0.0445 0.1529 0.1971 0.068 Uiso 1 1 calc R U . . .
C13 C 0.1917(5) 0.0338(4) 0.2806(3) 0.0582(11) Uani 1 1 d . . . . .
H13A H 0.2784 0.0367 0.2904 0.070 Uiso 1 1 calc R U . . .
H13B H 0.1851 0.0352 0.2128 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1972(4) -0.1102(4) 0.3536(3) 0.0511(9) Uani 1 1 d . . . . .
C15 C 0.1220(6) -0.1746(4) 0.3336(3) 0.0796(16) Uani 1 1 d . . . . .
H15 H 0.0625 -0.1259 0.2753 0.096 Uiso 1 1 calc R U . . .
C16 C 0.1324(6) -0.3112(4) 0.3983(3) 0.0719(14) Uani 1 1 d . . . . .
H16 H 0.0794 -0.3525 0.3842 0.086 Uiso 1 1 calc R U . . .
C17 C 0.2219(4) -0.3825(3) 0.4825(3) 0.0456(8) Uani 1 1 d . . . . .
C18 C 0.2965(5) -0.3205(4) 0.5063(4) 0.0628(12) Uani 1 1 d . . . . .
H18 H 0.3545 -0.3691 0.5654 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2846(4) -0.1838(4) 0.4413(4) 0.0621(11) Uani 1 1 d . . . . .
H19 H 0.3356 -0.1418 0.4569 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3394(5) -0.6543(4) 0.5509(4) 0.0671(13) Uani 1 1 d . . . . .
H20 H 0.4096 -0.6662 0.5078 0.081 Uiso 1 1 calc R U . . .
C21 C 0.2130(5) -0.6938(4) 0.6605(3) 0.0671(13) Uani 1 1 d . . . . .
H21 H 0.1767 -0.7427 0.7145 0.081 Uiso 1 1 calc R U . . .
C22 C 0.4252(6) 0.4741(7) 0.2351(5) 0.0888(17) Uani 1 1 d . . . . .
H22 H 0.4106 0.4216 0.2012 0.107 Uiso 1 1 calc R U . . .
C23 C 0.4791(9) 0.6687(9) 0.2275(7) 0.148(4) Uani 1 1 d . . . . .
H23A H 0.4808 0.6264 0.2993 0.221 Uiso 1 1 calc R U . . .
H23B H 0.4077 0.7667 0.2039 0.221 Uiso 1 1 calc R U . . .
H23C H 0.5666 0.6703 0.2101 0.221 Uiso 1 1 calc R U . . .
C24 C 0.4610(8) 0.6191(10) 0.0772(5) 0.145(3) Uani 1 1 d . . . . .
H24A H 0.5557 0.5916 0.0627 0.217 Uiso 1 1 calc R U . . .
H24B H 0.4093 0.7227 0.0441 0.217 Uiso 1 1 calc R U . . .
H24C H 0.4237 0.5683 0.0535 0.217 Uiso 1 1 calc R U . . .
N1 N 0.1665(4) 0.3616(3) 0.3331(2) 0.0531(8) Uani 1 1 d . . . . .
H1A H 0.2437 0.3718 0.3362 0.064 Uiso 1 1 calc R U . . .
H1B H 0.0989 0.4317 0.3498 0.064 Uiso 1 1 calc R U . . .
N2 N 0.0791(3) 0.1681(3) 0.2871(2) 0.0428(7) Uani 1 1 d . . . . .
N3 N -0.1049(3) 0.4369(3) 0.1302(2) 0.0494(7) Uani 1 1 d . . . . .
H3A H -0.1595 0.5316 0.1151 0.059 Uiso 1 1 calc R U . . .
H3B H -0.1061 0.4151 0.0758 0.059 Uiso 1 1 calc R U . . .
N4 N 0.2413(3) -0.5269(3) 0.5471(2) 0.0464(7) Uani 1 1 d . . . . .
N5 N 0.1547(5) -0.5513(4) 0.6164(3) 0.0866(15) Uani 1 1 d . . . . .
N6 N 0.3255(4) -0.7629(3) 0.6236(3) 0.0654(10) Uani 1 1 d . . . . .
N7 N 0.4527(4) 0.5824(5) 0.1815(3) 0.0801(13) Uani 1 1 d . . . . .
O1 O -0.0123(4) 0.6631(3) 0.1763(2) 0.0684(9) Uani 1 1 d . . . . .
O2 O 0.1373(3) 0.6009(2) 0.0677(2) 0.0478(6) Uani 1 1 d . . . . .
O3 O 0.1945(3) 0.2820(3) 0.0526(2) 0.0536(7) Uani 1 1 d . . . . .
O4 O 0.3636(3) 0.2240(3) 0.1598(2) 0.0567(7) Uani 1 1 d . . . . .
O5 O 0.4164(5) 0.4337(6) 0.3266(3) 0.1128(15) Uani 1 1 d . . . . .
O1W O 0.5759(15) 0.0712(10) 0.3488(13) 0.224(7) Uani 0.5 1 d . U P . .
H1WD H 0.5086 0.1142 0.3036 0.269 Uiso 0.5 1 d R U P . .
H1WA H 0.6449 0.0200 0.3396 0.337 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.284(3) . ?
Cd1 N3 2.305(3) . ?
Cd1 O2 2.310(2) . ?
Cd1 O3 2.318(3) . ?
Cd1 O4 2.534(3) . ?
Cd1 N2 2.579(3) . ?
C1 O1 1.234(4) . ?
C1 O2 1.271(4) . ?
C1 C2 1.523(4) . ?
C2 C4 1.380(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.391(4) 2_575 ?
C3 H3 0.9300 . ?
C4 C3 1.391(4) 2_575 ?
C4 H4 0.9300 . ?
C5 O4 1.242(5) . ?
C5 O3 1.266(5) . ?
C5 C6 1.502(4) . ?
C6 C8 1.388(5) . ?
C6 C7 1.402(5) . ?
C7 C8 1.383(5) 2_655 ?
C7 H7 0.9300 . ?
C8 C7 1.383(5) 2_655 ?
C8 H8 0.9300 . ?
C9 N1 1.477(5) . ?
C9 C10 1.480(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.467(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.456(5) . ?
C11 C12 1.520(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.477(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.472(4) . ?
C13 C14 1.514(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.372(6) . ?
C14 C19 1.387(6) . ?
C15 C16 1.398(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(6) . ?
C17 N4 1.436(4) . ?
C18 C19 1.395(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N4 1.317(5) . ?
C20 N6 1.318(5) . ?
C20 H20 0.9300 . ?
C21 N6 1.307(5) . ?
C21 N5 1.309(5) . ?
C21 H21 0.9300 . ?
C22 O5 1.231(7) . ?
C22 N7 1.292(6) . ?
C22 H22 0.9300 . ?
C23 N7 1.443(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N7 1.403(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 N5 1.339(5) . ?
O1W H1WD 0.8540 . ?
O1W H1WA 0.7490 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N3 116.46(12) . . ?
N1 Cd1 O2 107.12(10) . . ?
N3 Cd1 O2 103.83(10) . . ?
N1 Cd1 O3 141.86(11) . . ?
N3 Cd1 O3 89.38(11) . . ?
O2 Cd1 O3 91.80(9) . . ?
N1 Cd1 O4 91.49(11) . . ?
N3 Cd1 O4 139.76(10) . . ?
O2 Cd1 O4 93.74(9) . . ?
O3 Cd1 O4 53.66(10) . . ?
N1 Cd1 N2 73.21(10) . . ?
N3 Cd1 N2 73.30(10) . . ?
O2 Cd1 N2 176.73(9) . . ?
O3 Cd1 N2 89.74(9) . . ?
O4 Cd1 N2 89.50(9) . . ?
O1 C1 O2 123.6(3) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 C2 117.6(3) . . ?
C4 C2 C3 119.4(3) . . ?
C4 C2 C1 120.8(3) . . ?
C3 C2 C1 119.9(3) . . ?
C2 C3 C4 120.5(3) . 2_575 ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 2_575 . ?
C2 C4 C3 120.2(3) . 2_575 ?
C2 C4 H4 119.9 . . ?
C3 C4 H4 119.9 2_575 . ?
O4 C5 O3 122.4(3) . . ?
O4 C5 C6 120.0(3) . . ?
O3 C5 C6 117.6(3) . . ?
C8 C6 C7 119.0(3) . . ?
C8 C6 C5 121.2(3) . . ?
C7 C6 C5 119.8(3) . . ?
C8 C7 C6 120.6(3) 2_655 . ?
C8 C7 H7 119.7 2_655 . ?
C6 C7 H7 119.7 . . ?
C7 C8 C6 120.5(4) 2_655 . ?
C7 C8 H8 119.8 2_655 . ?
C6 C8 H8 119.8 . . ?
N1 C9 C10 110.9(3) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C9 112.3(3) . . ?
N2 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N3 C11 C12 110.8(3) . . ?
N3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N2 C12 C11 112.6(3) . . ?
N2 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N2 C13 C14 116.9(3) . . ?
N2 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
N2 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C19 118.2(3) . . ?
C15 C14 C13 121.7(4) . . ?
C19 C14 C13 120.0(4) . . ?
C14 C15 C16 121.9(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 N4 119.8(3) . . ?
C18 C17 N4 118.8(3) . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N4 C20 N6 111.3(4) . . ?
N4 C20 H20 124.3 . . ?
N6 C20 H20 124.3 . . ?
N6 C21 N5 115.6(4) . . ?
N6 C21 H21 122.2 . . ?
N5 C21 H21 122.2 . . ?
O5 C22 N7 126.2(6) . . ?
O5 C22 H22 116.9 . . ?
N7 C22 H22 116.9 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 N1 Cd1 113.6(2) . . ?
C9 N1 H1A 108.9 . . ?
Cd1 N1 H1A 108.9 . . ?
C9 N1 H1B 108.9 . . ?
Cd1 N1 H1B 108.9 . . ?
H1A N1 H1B 107.7 . . ?
C10 N2 C13 113.6(3) . . ?
C10 N2 C12 111.4(3) . . ?
C13 N2 C12 112.4(3) . . ?
C10 N2 Cd1 103.8(2) . . ?
C13 N2 Cd1 109.5(2) . . ?
C12 N2 Cd1 105.5(2) . . ?
C11 N3 Cd1 112.0(2) . . ?
C11 N3 H3A 109.2 . . ?
Cd1 N3 H3A 109.2 . . ?
C11 N3 H3B 109.2 . . ?
Cd1 N3 H3B 109.2 . . ?
H3A N3 H3B 107.9 . . ?
C20 N4 N5 108.2(3) . . ?
C20 N4 C17 129.2(3) . . ?
N5 N4 C17 122.7(3) . . ?
C21 N5 N4 102.8(3) . . ?
C21 N6 C20 102.0(3) . . ?
C22 N7 C24 121.8(6) . . ?
C22 N7 C23 120.9(6) . . ?
C24 N7 C23 117.4(6) . . ?
C1 O2 Cd1 100.5(2) . . ?
C5 O3 Cd1 96.5(2) . . ?
C5 O4 Cd1 87.1(2) . . ?
H1WD O1W H1WA 119.8 . . ?

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
O1 C1 C2 C4 175.6(4) . . . . ?
O2 C1 C2 C4 -5.1(5) . . . . ?
O1 C1 C2 C3 -5.1(5) . . . . ?
O2 C1 C2 C3 174.1(3) . . . . ?
C4 C2 C3 C4 0.6(6) . . . 2_575 ?
C1 C2 C3 C4 -178.7(3) . . . 2_575 ?
C3 C2 C4 C3 -0.6(6) . . . 2_575 ?
C1 C2 C4 C3 178.7(3) . . . 2_575 ?
O4 C5 C6 C8 7.5(5) . . . . ?
O3 C5 C6 C8 -171.4(3) . . . . ?
O4 C5 C6 C7 -174.0(3) . . . . ?
O3 C5 C6 C7 7.2(5) . . . . ?
C8 C6 C7 C8 -1.1(6) . . . 2_655 ?
C5 C6 C7 C8 -179.7(3) . . . 2_655 ?
C7 C6 C8 C7 1.1(6) . . . 2_655 ?
C5 C6 C8 C7 179.7(3) . . . 2_655 ?
N1 C9 C10 N2 60.3(5) . . . . ?
N3 C11 C12 N2 58.5(5) . . . . ?
N2 C13 C14 C15 85.1(5) . . . . ?
N2 C13 C14 C19 -97.9(5) . . . . ?
C19 C14 C15 C16 -0.5(8) . . . . ?
C13 C14 C15 C16 176.5(5) . . . . ?
C14 C15 C16 C17 -1.2(8) . . . . ?
C15 C16 C17 C18 2.7(8) . . . . ?
C15 C16 C17 N4 -176.1(4) . . . . ?
C16 C17 C18 C19 -2.4(7) . . . . ?
N4 C17 C18 C19 176.4(4) . . . . ?
C15 C14 C19 C18 0.8(7) . . . . ?
C13 C14 C19 C18 -176.3(4) . . . . ?
C17 C18 C19 C14 0.6(7) . . . . ?
C10 C9 N1 Cd1 -43.4(4) . . . . ?
C9 C10 N2 C13 76.0(4) . . . . ?
C9 C10 N2 C12 -155.8(3) . . . . ?
C9 C10 N2 Cd1 -42.8(3) . . . . ?
C14 C13 N2 C10 56.7(5) . . . . ?
C14 C13 N2 C12 -70.9(5) . . . . ?
C14 C13 N2 Cd1 172.2(3) . . . . ?
C11 C12 N2 C10 77.5(4) . . . . ?
C11 C12 N2 C13 -153.7(3) . . . . ?
C11 C12 N2 Cd1 -34.5(4) . . . . ?
C12 C11 N3 Cd1 -50.1(4) . . . . ?
N6 C20 N4 N5 -3.2(6) . . . . ?
N6 C20 N4 C17 177.2(4) . . . . ?
C16 C17 N4 C20 98.0(6) . . . . ?
C18 C17 N4 C20 -80.8(6) . . . . ?
C16 C17 N4 N5 -81.6(6) . . . . ?
C18 C17 N4 N5 99.7(5) . . . . ?
N6 C21 N5 N4 -2.4(7) . . . . ?
C20 N4 N5 C21 3.2(6) . . . . ?
C17 N4 N5 C21 -177.1(4) . . . . ?
N5 C21 N6 C20 0.6(7) . . . . ?
N4 C20 N6 C21 1.6(6) . . . . ?
O5 C22 N7 C24 179.7(6) . . . . ?
O5 C22 N7 C23 1.0(10) . . . . ?
O1 C1 O2 Cd1 3.2(5) . . . . ?
C2 C1 O2 Cd1 -176.1(3) . . . . ?
O4 C5 O3 Cd1 -6.0(4) . . . . ?
C6 C5 O3 Cd1 172.8(2) . . . . ?
O3 C5 O4 Cd1 5.5(3) . . . . ?
C6 C5 O4 Cd1 -173.3(3) . . . . ?

_refine_diff_density_max         1.219
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.096

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1547778'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-07-03 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         'C33 H30 Cd2 N6 Na O10 [+ solvent]'
_chemical_formula_sum            'C33 H30 Cd2 N6 Na O10'
_chemical_formula_weight         918.42

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8070(14)
_cell_length_b                   13.1382(19)
_cell_length_c                   18.607(3)
_cell_angle_alpha                89.278(2)
_cell_angle_beta                 76.577(2)
_cell_angle_gamma                70.256(2)
_cell_volume                     2189.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3838
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.18

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             914
_exptl_transmission_factor_min   0.6748
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.034
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14589
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9891
_reflns_number_gt                7499
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0655P)²+0.9842P] 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         9891
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.003
_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 0.24351(3) 0.57659(3) 0.75283(2) 0.02363(9) Uani 1 1 d . . . . .
Cd2 Cd -0.02275(3) 0.90289(2) 0.10764(2) 0.01760(9) Uani 1 1 d . . . . .
Na1 Na 0.08917(17) 0.81226(12) 0.90252(9) 0.0187(3) Uani 1 1 d . . . . .
C1 C -0.0530(4) 0.7138(3) 0.7921(2) 0.0183(8) Uani 1 1 d . . . . .
C2 C -0.2153(4) 0.7785(3) 0.8064(2) 0.0191(8) Uani 1 1 d . . . . .
C3 C -0.3245(5) 0.7292(3) 0.8267(2) 0.0226(9) Uani 1 1 d . . . . .
H3 H -0.2951 0.6546 0.8303 0.027 Uiso 1 1 calc R U . . .
C4 C -0.4740(4) 0.7900(3) 0.8415(2) 0.0231(9) Uani 1 1 d . . . . .
H4 H -0.5451 0.7569 0.8565 0.028 Uiso 1 1 calc R U . . .
C5 C -0.5189(4) 0.9018(3) 0.8338(2) 0.0183(8) Uani 1 1 d . . . . .
C6 C -0.4115(5) 0.9509(3) 0.8119(2) 0.0229(9) Uani 1 1 d . . . . .
H6 H -0.4412 1.0249 0.8057 0.027 Uiso 1 1 calc R U . . .
C7 C -0.2613(4) 0.8904(3) 0.7994(2) 0.0208(9) Uani 1 1 d . . . . .
H7 H -0.1906 0.9242 0.7864 0.025 Uiso 1 1 calc R U . . .
C8 C -0.6811(4) 0.9702(3) 0.8518(2) 0.0196(8) Uani 1 1 d . . . . .
C9 C 0.3397(5) 0.5481(3) 0.8834(2) 0.0220(9) Uani 1 1 d . . . . .
C10 C 0.4216(4) 0.5238(3) 0.9449(2) 0.0212(9) Uani 1 1 d . . . . .
C11 C 0.4113(5) 0.6057(3) 0.9941(3) 0.0260(10) Uani 1 1 d . . . . .
H11 H 0.3525 0.6768 0.9900 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4877(5) 0.5822(3) 1.0491(3) 0.0280(10) Uani 1 1 d . . . . .
H12 H 0.4788 0.6375 1.0825 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2367(6) 0.4364(4) 0.6163(3) 0.0397(12) Uani 1 1 d . . . . .
H13A H 0.1285 0.4613 0.6277 0.048 Uiso 1 1 calc R U . . .
H13B H 0.2741 0.3690 0.5856 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2894(6) 0.5186(4) 0.5741(3) 0.0357(12) Uani 1 1 d . . . . .
H14A H 0.3977 0.4924 0.5607 0.043 Uiso 1 1 calc R U . . .
H14B H 0.2550 0.5286 0.5288 0.043 Uiso 1 1 calc R U . . .
N2 N 0.4377(5) 0.6363(4) 0.7078(2) 0.0458(12) Uani 1 1 d . . . . .
H2A H 0.4133 0.7038 0.7266 0.055 Uiso 1 1 calc R U . . .
H2B H 0.5166 0.5952 0.7233 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4802(7) 0.6349(6) 0.6265(3) 0.0525(16) Uani 1 1 d . . . . .
H16A H 0.5328 0.5608 0.6056 0.063 Uiso 1 1 calc R U . . .
H16B H 0.5463 0.6761 0.6118 0.063 Uiso 1 1 calc R U . . .
C17 C 0.0817(6) 0.6890(5) 0.6135(3) 0.0462(15) Uani 1 1 d . . . . .
H17A H 0.0443 0.7490 0.6509 0.055 Uiso 1 1 calc R U . . .
H17B H 0.0187 0.6451 0.6260 0.055 Uiso 1 1 calc R U . . .
C18 C 0.0648(6) 0.7350(4) 0.5394(3) 0.0413(13) Uani 1 1 d . . . . .
C19 C 0.0917(9) 0.8315(5) 0.5203(3) 0.0603(19) Uani 1 1 d . . . . .
H19 H 0.1246 0.8657 0.5527 0.072 Uiso 1 1 calc R U . . .
C20 C 0.0706(8) 0.8763(5) 0.4554(4) 0.0592(18) Uani 1 1 d . . . . .
H20 H 0.0912 0.9393 0.4433 0.071 Uiso 1 1 calc R U . . .
C21 C 0.0183(6) 0.8270(4) 0.4079(3) 0.0392(13) Uani 1 1 d . . . . .
C22 C -0.0032(6) 0.7304(4) 0.4220(3) 0.0363(12) Uani 1 1 d . . . . .
H22 H -0.0328 0.6963 0.3881 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0197(6) 0.6838(4) 0.4875(3) 0.0406(13) Uani 1 1 d . . . . .
H23 H 0.0053 0.6182 0.4974 0.049 Uiso 1 1 calc R U . . .
C24 C 0.0041(5) 0.8379(4) 0.2760(3) 0.0280(10) Uani 1 1 d . . . . .
H24 H 0.0310 0.7644 0.2631 0.034 Uiso 1 1 calc R U . . .
C25 C -0.0587(6) 1.0064(4) 0.2731(3) 0.0357(12) Uani 1 1 d . . . . .
H25 H -0.0865 1.0753 0.2557 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0084(4) 0.6972(3) 0.0605(2) 0.0183(8) Uani 1 1 d . . . . .
C27 C 0.0069(4) 0.5950(3) 0.0288(2) 0.0190(8) Uani 1 1 d . . . . .
C28 C -0.0773(5) 0.5987(3) -0.0236(2) 0.0239(9) Uani 1 1 d . . . . .
H28 H -0.1289 0.6650 -0.0393 0.029 Uiso 1 1 calc R U . . .
C29 C 0.0836(5) 0.4963(3) 0.0518(2) 0.0231(9) Uani 1 1 d . . . . .
H29 H 0.1395 0.4936 0.0863 0.028 Uiso 1 1 calc R U . . .
C30 C 0.2325(4) 0.9465(3) 0.0560(2) 0.0177(8) Uani 1 1 d . . . . .
C31 C 0.3726(4) 0.9739(3) 0.0261(2) 0.0185(8) Uani 1 1 d . . . . .
C32 C 0.3601(4) 1.0792(3) 0.0058(2) 0.0197(8) Uani 1 1 d . . . . .
H32 H 0.2666 1.1318 0.0098 0.024 Uiso 1 1 calc R U . . .
C33 C 0.4877(4) 1.1042(3) -0.0201(2) 0.0198(8) Uani 1 1 d . . . . .
H33 H 0.4801 1.1739 -0.0337 0.024 Uiso 1 1 calc R U . . .
N1 N 0.2345(5) 0.6227(3) 0.6175(2) 0.0352(10) Uani 1 1 d . . . . .
N3 N 0.2860(5) 0.4156(3) 0.6859(2) 0.0324(9) Uani 1 1 d . . . . .
H3A H 0.3830 0.3767 0.6756 0.039 Uiso 1 1 calc R U . . .
H3B H 0.2370 0.3772 0.7135 0.039 Uiso 1 1 calc R U . . .
N4 N -0.0093(5) 0.8789(3) 0.3420(2) 0.0345(10) Uani 1 1 d . . . . .
N5 N -0.0483(7) 0.9900(3) 0.3412(3) 0.0526(14) Uani 1 1 d . . . . .
N6 N -0.0260(4) 0.9156(3) 0.2302(2) 0.0240(8) Uani 1 1 d . . . . .
C15 C 0.3439(7) 0.6828(5) 0.5985(3) 0.0532(16) Uani 1 1 d . . . . .
H15A H 0.2941 0.7573 0.6190 0.064 Uiso 1 1 calc R U . . .
H15B H 0.3732 0.6840 0.5451 0.064 Uiso 1 1 calc R U . . .
O1 O 0.0384(3) 0.7620(2) 0.79111(16) 0.0218(6) Uani 1 1 d . . . . .
O2 O -0.0102(3) 0.6115(2) 0.77982(17) 0.0240(7) Uani 1 1 d . . . . .
O3 O 0.3404(4) 0.4712(3) 0.8436(2) 0.0387(9) Uani 1 1 d . . . . .
O4 O 0.2746(3) 0.6453(2) 0.87295(17) 0.0259(7) Uani 1 1 d . . . . .
O5 O -0.7767(3) 0.9246(2) 0.87182(18) 0.0271(7) Uani 1 1 d . . . . .
O6 O -0.7185(3) 1.0708(2) 0.84771(18) 0.0240(7) Uani 1 1 d . . . . .
O7 O -0.0099(3) 0.7784(2) 0.02059(16) 0.0196(6) Uani 1 1 d . . . . .
O8 O 0.0246(3) 0.7045(2) 0.12500(16) 0.0241(7) Uani 1 1 d . . . . .
O9 O 0.1059(3) 1.0174(2) 0.05863(18) 0.0242(7) Uani 1 1 d . . . . .
O10 O 0.2450(3) 0.8542(2) 0.07830(18) 0.0254(7) 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
Cd1 N2 2.280(4) . ?
Cd1 O2 2.304(3) . ?
Cd1 N3 2.329(4) . ?
Cd1 O3 2.338(3) . ?
Cd1 O4 2.541(3) . ?
Cd1 O1 2.560(3) . ?
Cd1 N1 2.598(4) . ?
Cd2 O7 2.268(3) . ?
Cd2 N6 2.282(4) . ?
Cd2 O9 2.324(3) . ?
Cd2 O6 2.384(3) 2_476 ?
Cd2 O5 2.411(3) 2_476 ?
Cd2 O10 2.410(3) . ?
Cd2 O8 2.519(3) . ?
Cd2 C8 2.743(4) 2_476 ?
Cd2 Na1 3.5858(16) 2_576 ?
Cd2 Na1 3.8047(17) 1_554 ?
Na1 O5 2.275(3) 1_655 ?
Na1 O7 2.290(3) 1_556 ?
Na1 O4 2.301(3) . ?
Na1 O9 2.387(3) 2_576 ?
Na1 O1 2.391(3) . ?
Na1 Cd2 3.5858(16) 2_576 ?
Na1 Cd2 3.8047(17) 1_556 ?
C1 O1 1.258(5) . ?
C1 O2 1.271(5) . ?
C1 C2 1.490(5) . ?
C2 C3 1.408(6) . ?
C2 C7 1.398(6) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(6) . ?
C5 C8 1.499(5) . ?
C6 C7 1.382(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O6 1.254(5) . ?
C8 O5 1.260(5) . ?
C8 Cd2 2.743(4) 2_476 ?
C9 O4 1.256(5) . ?
C9 O3 1.258(5) . ?
C9 C10 1.517(6) . ?
C10 C11 1.383(6) . ?
C10 C12 1.396(6) 2_667 ?
C11 C12 1.377(6) . ?
C11 H11 0.9300 . ?
C12 C10 1.396(6) 2_667 ?
C12 H12 0.9300 . ?
C13 N3 1.476(6) . ?
C13 C14 1.489(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N1 1.463(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N2 C16 1.470(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
C16 C15 1.484(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N1 1.475(6) . ?
C17 C18 1.519(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C23 1.413(8) . ?
C18 C19 1.404(8) . ?
C19 C20 1.365(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(7) . ?
C21 N4 1.432(6) . ?
C22 C23 1.388(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N4 1.307(6) . ?
C24 N6 1.321(6) . ?
C24 H24 0.9300 . ?
C25 N5 1.304(6) . ?
C25 N6 1.345(6) . ?
C25 H25 0.9300 . ?
C26 O8 1.255(5) . ?
C26 O7 1.278(5) . ?
C26 C27 1.480(6) . ?
C27 C29 1.380(6) . ?
C27 C28 1.408(6) . ?
C28 C29 1.386(6) 2_565 ?
C28 H28 0.9300 . ?
C29 C28 1.386(6) 2_565 ?
C29 H29 0.9300 . ?
C30 O10 1.252(5) . ?
C30 O9 1.266(5) . ?
C30 C31 1.517(5) . ?
C31 C33 1.387(5) 2_675 ?
C31 C32 1.402(6) . ?
C32 C33 1.378(5) . ?
C32 H32 0.9300 . ?
C33 C31 1.387(5) 2_675 ?
C33 H33 0.9300 . ?
N1 C15 1.513(7) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 N5 1.378(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O5 Na1 2.275(3) 1_455 ?
O5 Cd2 2.411(3) 2_476 ?
O6 Cd2 2.384(3) 2_476 ?
O7 Na1 2.290(3) 1_554 ?
O9 Na1 2.387(3) 2_576 ?

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
N2 Cd1 O2 148.06(15) . . ?
N2 Cd1 N3 108.60(16) . . ?
O2 Cd1 N3 90.46(13) . . ?
N2 Cd1 O3 97.98(15) . . ?
O2 Cd1 O3 108.44(12) . . ?
N3 Cd1 O3 87.74(13) . . ?
N2 Cd1 O4 79.89(13) . . ?
O2 Cd1 O4 101.53(10) . . ?
N3 Cd1 O4 141.01(12) . . ?
O3 Cd1 O4 53.28(10) . . ?
N2 Cd1 O1 97.81(15) . . ?
O2 Cd1 O1 53.68(10) . . ?
N3 Cd1 O1 139.04(12) . . ?
O3 Cd1 O1 119.54(11) . . ?
O4 Cd1 O1 73.03(9) . . ?
N2 Cd1 N1 73.75(15) . . ?
O2 Cd1 N1 88.61(12) . . ?
N3 Cd1 N1 72.64(14) . . ?
O3 Cd1 N1 154.29(13) . . ?
O4 Cd1 N1 143.57(12) . . ?
O1 Cd1 N1 85.99(11) . . ?
O7 Cd2 N6 139.22(11) . . ?
O7 Cd2 O9 111.93(11) . . ?
N6 Cd2 O9 101.95(12) . . ?
O7 Cd2 O6 88.52(10) . 2_476 ?
N6 Cd2 O6 84.22(12) . 2_476 ?
O9 Cd2 O6 133.16(10) . 2_476 ?
O7 Cd2 O5 119.52(11) . 2_476 ?
N6 Cd2 O5 87.93(12) . 2_476 ?
O9 Cd2 O5 79.14(10) . 2_476 ?
O6 Cd2 O5 54.49(10) 2_476 2_476 ?
O7 Cd2 O10 92.04(11) . . ?
N6 Cd2 O10 89.01(12) . . ?
O9 Cd2 O10 55.26(10) . . ?
O6 Cd2 O10 170.22(10) 2_476 . ?
O5 Cd2 O10 132.47(10) 2_476 . ?
O7 Cd2 O8 54.57(10) . . ?
N6 Cd2 O8 84.91(11) . . ?
O9 Cd2 O8 139.82(10) . . ?
O6 Cd2 O8 86.64(10) 2_476 . ?
O5 Cd2 O8 141.01(10) 2_476 . ?
O10 Cd2 O8 85.74(10) . . ?
O7 Cd2 C8 104.67(11) . 2_476 ?
N6 Cd2 C8 86.19(13) . 2_476 ?
O9 Cd2 C8 106.20(11) . 2_476 ?
O6 Cd2 C8 27.16(11) 2_476 2_476 ?
O5 Cd2 C8 27.34(11) 2_476 2_476 ?
O10 Cd2 C8 159.32(11) . 2_476 ?
O8 Cd2 C8 113.78(11) . 2_476 ?
O7 Cd2 Na1 129.83(7) . 2_576 ?
N6 Cd2 Na1 90.70(9) . 2_576 ?
O9 Cd2 Na1 41.09(7) . 2_576 ?
O6 Cd2 Na1 93.16(7) 2_476 2_576 ?
O5 Cd2 Na1 38.69(7) 2_476 2_576 ?
O10 Cd2 Na1 93.97(7) . 2_576 ?
O8 Cd2 Na1 175.60(7) . 2_576 ?
C8 Cd2 Na1 66.03(9) 2_476 2_576 ?
O7 Cd2 Na1 33.60(7) . 1_554 ?
N6 Cd2 Na1 162.93(9) . 1_554 ?
O9 Cd2 Na1 78.81(9) . 1_554 ?
O6 Cd2 Na1 107.90(8) 2_476 1_554 ?
O5 Cd2 Na1 108.82(8) 2_476 1_554 ?
O10 Cd2 Na1 77.36(8) . 1_554 ?
O8 Cd2 Na1 83.90(7) . 1_554 ?
C8 Cd2 Na1 110.13(9) 2_476 1_554 ?
Na1 Cd2 Na1 100.34(3) 2_576 1_554 ?
O5 Na1 O7 125.52(13) 1_655 1_556 ?
O5 Na1 O4 101.05(12) 1_655 . ?
O7 Na1 O4 96.09(12) 1_556 . ?
O5 Na1 O9 80.61(11) 1_655 2_576 ?
O7 Na1 O9 80.28(11) 1_556 2_576 ?
O4 Na1 O9 176.29(13) . 2_576 ?
O5 Na1 O1 106.96(12) 1_655 . ?
O7 Na1 O1 126.79(12) 1_556 . ?
O4 Na1 O1 80.60(11) . . ?
O9 Na1 O1 102.14(12) 2_576 . ?
O5 Na1 Cd2 41.49(8) 1_655 2_576 ?
O7 Na1 Cd2 109.66(9) 1_556 2_576 ?
O4 Na1 Cd2 142.29(10) . 2_576 ?
O9 Na1 Cd2 39.78(7) 2_576 2_576 ?
O1 Na1 Cd2 103.48(8) . 2_576 ?
O5 Na1 Cd2 93.39(10) 1_655 1_556 ?
O7 Na1 Cd2 33.24(7) 1_556 1_556 ?
O4 Na1 Cd2 113.76(9) . 1_556 ?
O9 Na1 Cd2 62.71(9) 2_576 1_556 ?
O1 Na1 Cd2 152.69(9) . 1_556 ?
Cd2 Na1 Cd2 79.66(3) 2_576 1_556 ?
O1 C1 O2 121.6(4) . . ?
O1 C1 C2 119.1(4) . . ?
O2 C1 C2 119.2(4) . . ?
C3 C2 C7 118.8(4) . . ?
C3 C2 C1 121.3(4) . . ?
C7 C2 C1 119.9(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 C8 119.5(4) . . ?
C4 C5 C8 120.7(4) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O6 C8 O5 121.7(4) . . ?
O6 C8 C5 119.6(4) . . ?
O5 C8 C5 118.7(4) . . ?
O6 C8 Cd2 60.2(2) . 2_476 ?
O5 C8 Cd2 61.5(2) . 2_476 ?
C5 C8 Cd2 177.0(3) . 2_476 ?
O4 C9 O3 121.7(4) . . ?
O4 C9 C10 118.7(4) . . ?
O3 C9 C10 119.6(4) . . ?
C11 C10 C12 119.2(4) . 2_667 ?
C11 C10 C9 121.0(4) . . ?
C12 C10 C9 119.7(4) 2_667 . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C10 120.6(4) . 2_667 ?
C11 C12 H12 119.7 . . ?
C10 C12 H12 119.7 2_667 . ?
N3 C13 C14 112.6(4) . . ?
N3 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N1 C14 C13 111.6(4) . . ?
N1 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 N2 Cd1 114.3(3) . . ?
C16 N2 H2A 108.7 . . ?
Cd1 N2 H2A 108.7 . . ?
C16 N2 H2B 108.7 . . ?
Cd1 N2 H2B 108.7 . . ?
H2A N2 H2B 107.6 . . ?
N2 C16 C15 109.3(5) . . ?
N2 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N2 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
N1 C17 C18 116.2(5) . . ?
N1 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
N1 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C23 C18 C19 117.3(5) . . ?
C23 C18 C17 121.7(5) . . ?
C19 C18 C17 121.0(5) . . ?
C20 C19 C18 121.6(6) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C19 119.4(6) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.4(5) . . ?
C20 C21 N4 117.9(5) . . ?
C22 C21 N4 120.6(5) . . ?
C21 C22 C23 119.3(5) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C18 120.7(5) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
N4 C24 N6 110.5(4) . . ?
N4 C24 H24 124.8 . . ?
N6 C24 H24 124.8 . . ?
N5 C25 N6 114.4(4) . . ?
N5 C25 H25 122.8 . . ?
N6 C25 H25 122.8 . . ?
O8 C26 O7 121.1(4) . . ?
O8 C26 C27 121.0(4) . . ?
O7 C26 C27 117.9(4) . . ?
C29 C27 C28 119.7(4) . . ?
C29 C27 C26 120.6(4) . . ?
C28 C27 C26 119.6(4) . . ?
C29 C28 C27 120.1(4) 2_565 . ?
C29 C28 H28 120.0 2_565 . ?
C27 C28 H28 120.0 . . ?
C27 C29 C28 120.2(4) . 2_565 ?
C27 C29 H29 119.9 . . ?
C28 C29 H29 119.9 2_565 . ?
O10 C30 O9 121.5(4) . . ?
O10 C30 C31 119.0(3) . . ?
O9 C30 C31 119.5(3) . . ?
C33 C31 C32 120.1(4) 2_675 . ?
C33 C31 C30 120.2(4) 2_675 . ?
C32 C31 C30 119.6(3) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C31 C33 C32 120.5(4) 2_675 . ?
C31 C33 H33 119.7 2_675 . ?
C32 C33 H33 119.7 . . ?
C14 N1 C17 112.5(4) . . ?
C14 N1 C15 111.7(4) . . ?
C17 N1 C15 113.1(4) . . ?
C14 N1 Cd1 105.9(3) . . ?
C17 N1 Cd1 110.9(3) . . ?
C15 N1 Cd1 102.0(3) . . ?
C13 N3 Cd1 111.6(3) . . ?
C13 N3 H3A 109.3 . . ?
Cd1 N3 H3A 109.3 . . ?
C13 N3 H3B 109.3 . . ?
Cd1 N3 H3B 109.3 . . ?
H3A N3 H3B 108.0 . . ?
C24 N4 N5 109.4(4) . . ?
C24 N4 C21 130.7(4) . . ?
N5 N4 C21 119.8(4) . . ?
C25 N5 N4 102.4(4) . . ?
C24 N6 C25 103.3(4) . . ?
C24 N6 Cd2 129.4(3) . . ?
C25 N6 Cd2 127.3(3) . . ?
N1 C15 C16 113.9(5) . . ?
N1 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N1 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C1 O1 Na1 121.6(3) . . ?
C1 O1 Cd1 86.5(2) . . ?
Na1 O1 Cd1 101.58(10) . . ?
C1 O2 Cd1 98.1(2) . . ?
C9 O3 Cd1 96.7(3) . . ?
C9 O4 Na1 154.3(3) . . ?
C9 O4 Cd1 87.3(3) . . ?
Na1 O4 Cd1 104.78(11) . . ?
C8 O5 Na1 169.0(3) . 1_455 ?
C8 O5 Cd2 91.2(2) . 2_476 ?
Na1 O5 Cd2 99.81(11) 1_455 2_476 ?
C8 O6 Cd2 92.6(2) . 2_476 ?
C26 O7 Cd2 97.5(2) . . ?
C26 O7 Na1 137.1(3) . 1_554 ?
Cd2 O7 Na1 113.16(12) . 1_554 ?
C26 O8 Cd2 86.5(2) . . ?
C30 O9 Cd2 93.4(2) . . ?
C30 O9 Na1 154.8(3) . 2_576 ?
Cd2 O9 Na1 99.12(11) . 2_576 ?
C30 O10 Cd2 89.8(2) . . ?

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
O1 C1 C2 C3 -163.6(4) . . . . ?
O2 C1 C2 C3 17.9(6) . . . . ?
O1 C1 C2 C7 16.4(6) . . . . ?
O2 C1 C2 C7 -162.1(4) . . . . ?
C7 C2 C3 C4 -1.6(7) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C2 C3 C4 C5 2.2(7) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C3 C4 C5 C8 -178.1(4) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C8 C5 C6 C7 176.0(4) . . . . ?
C5 C6 C7 C2 2.0(7) . . . . ?
C3 C2 C7 C6 -0.5(7) . . . . ?
C1 C2 C7 C6 179.5(4) . . . . ?
C6 C5 C8 O6 -0.7(6) . . . . ?
C4 C5 C8 O6 176.8(4) . . . . ?
C6 C5 C8 O5 -179.7(4) . . . . ?
C4 C5 C8 O5 -2.2(6) . . . . ?
O4 C9 C10 C11 7.3(6) . . . . ?
O3 C9 C10 C11 -173.7(4) . . . . ?
O4 C9 C10 C12 -170.9(4) . . . 2_667 ?
O3 C9 C10 C12 8.1(6) . . . 2_667 ?
C12 C10 C11 C12 -1.1(8) 2_667 . . . ?
C9 C10 C11 C12 -179.3(4) . . . . ?
C10 C11 C12 C10 1.1(8) . . . 2_667 ?
N3 C13 C14 N1 -59.6(6) . . . . ?
Cd1 N2 C16 C15 46.4(6) . . . . ?
N1 C17 C18 C23 97.5(7) . . . . ?
N1 C17 C18 C19 -83.4(7) . . . . ?
C23 C18 C19 C20 2.1(10) . . . . ?
C17 C18 C19 C20 -177.1(6) . . . . ?
C18 C19 C20 C21 1.5(11) . . . . ?
C19 C20 C21 C22 -4.5(10) . . . . ?
C19 C20 C21 N4 177.1(6) . . . . ?
C20 C21 C22 C23 3.8(9) . . . . ?
N4 C21 C22 C23 -177.9(5) . . . . ?
C21 C22 C23 C18 0.0(8) . . . . ?
C19 C18 C23 C22 -2.8(9) . . . . ?
C17 C18 C23 C22 176.3(5) . . . . ?
O8 C26 C27 C29 -28.2(6) . . . . ?
O7 C26 C27 C29 152.9(4) . . . . ?
O8 C26 C27 C28 149.7(4) . . . . ?
O7 C26 C27 C28 -29.1(6) . . . . ?
C29 C27 C28 C29 0.2(7) . . . 2_565 ?
C26 C27 C28 C29 -177.8(4) . . . 2_565 ?
C28 C27 C29 C28 -0.2(7) . . . 2_565 ?
C26 C27 C29 C28 177.8(4) . . . 2_565 ?
O10 C30 C31 C33 3.3(6) . . . 2_675 ?
O9 C30 C31 C33 -177.4(4) . . . 2_675 ?
O10 C30 C31 C32 -175.5(4) . . . . ?
O9 C30 C31 C32 3.7(6) . . . . ?
C33 C31 C32 C33 0.0(7) 2_675 . . . ?
C30 C31 C32 C33 178.9(4) . . . . ?
C31 C32 C33 C31 0.0(7) . . . 2_675 ?
C13 C14 N1 C17 -83.2(5) . . . . ?
C13 C14 N1 C15 148.3(4) . . . . ?
C13 C14 N1 Cd1 38.0(4) . . . . ?
C18 C17 N1 C14 -69.9(6) . . . . ?
C18 C17 N1 C15 57.8(7) . . . . ?
C18 C17 N1 Cd1 171.7(4) . . . . ?
C14 C13 N3 Cd1 47.3(5) . . . . ?
N6 C24 N4 N5 -0.9(6) . . . . ?
N6 C24 N4 C21 -176.7(5) . . . . ?
C20 C21 N4 C24 146.9(6) . . . . ?
C22 C21 N4 C24 -31.5(9) . . . . ?
C20 C21 N4 N5 -28.5(8) . . . . ?
C22 C21 N4 N5 153.0(5) . . . . ?
N6 C25 N5 N4 -1.7(7) . . . . ?
C24 N4 N5 C25 1.5(6) . . . . ?
C21 N4 N5 C25 177.9(5) . . . . ?
N4 C24 N6 C25 -0.1(5) . . . . ?
N4 C24 N6 Cd2 179.4(3) . . . . ?
N5 C25 N6 C24 1.2(6) . . . . ?
N5 C25 N6 Cd2 -178.4(4) . . . . ?
C14 N1 C15 C16 -72.1(6) . . . . ?
C17 N1 C15 C16 159.8(5) . . . . ?
Cd1 N1 C15 C16 40.7(5) . . . . ?
N2 C16 C15 N1 -60.6(7) . . . . ?
O2 C1 O1 Na1 -98.1(4) . . . . ?
C2 C1 O1 Na1 83.4(4) . . . . ?
O2 C1 O1 Cd1 3.3(4) . . . . ?
C2 C1 O1 Cd1 -175.1(3) . . . . ?
O1 C1 O2 Cd1 -3.7(4) . . . . ?
C2 C1 O2 Cd1 174.7(3) . . . . ?
O4 C9 O3 Cd1 10.9(5) . . . . ?
C10 C9 O3 Cd1 -168.0(3) . . . . ?
O3 C9 O4 Na1 109.4(7) . . . . ?
C10 C9 O4 Na1 -71.7(8) . . . . ?
O3 C9 O4 Cd1 -10.0(4) . . . . ?
C10 C9 O4 Cd1 168.9(4) . . . . ?
O6 C8 O5 Na1 174.5(13) . . . 1_455 ?
C5 C8 O5 Na1 -6.5(19) . . . 1_455 ?
Cd2 C8 O5 Na1 176.9(17) 2_476 . . 1_455 ?
O6 C8 O5 Cd2 -2.4(4) . . . 2_476 ?
C5 C8 O5 Cd2 176.6(3) . . . 2_476 ?
O5 C8 O6 Cd2 2.5(4) . . . 2_476 ?
C5 C8 O6 Cd2 -176.5(3) . . . 2_476 ?
O8 C26 O7 Cd2 -5.3(4) . . . . ?
C27 C26 O7 Cd2 173.5(3) . . . . ?
O8 C26 O7 Na1 131.2(4) . . . 1_554 ?
C27 C26 O7 Na1 -50.0(5) . . . 1_554 ?
O7 C26 O8 Cd2 4.8(4) . . . . ?
C27 C26 O8 Cd2 -174.0(3) . . . . ?
O10 C30 O9 Cd2 -1.3(4) . . . . ?
C31 C30 O9 Cd2 179.5(3) . . . . ?
O10 C30 O9 Na1 118.7(6) . . . 2_576 ?
C31 C30 O9 Na1 -60.5(8) . . . 2_576 ?
O9 C30 O10 Cd2 1.2(4) . . . . ?
C31 C30 O10 Cd2 -179.5(3) . . . . ?

_refine_diff_density_max         1.395
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.117


####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1547780'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-07-03 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         'C41 H36 Cd2 N6 O8 [+ solvent]'
_chemical_formula_sum            'C41 H36 Cd2 N6 O8'
_chemical_formula_weight         965.56

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   24.068(3)
_cell_length_b                   10.0444(13)
_cell_length_c                   43.667(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.677(2)
_cell_angle_gamma                90
_cell_volume                     10545(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.39

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   0.5681
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.852
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34655
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         0.934
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11990
_reflns_number_gt                10842
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0317P)²+146.8092P] 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         11990
_refine_ls_number_parameters     524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.219
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.25722(2) -0.00976(4) 0.86235(2) 0.02761(11) Uani 1 1 d . . . . .
Cd2 Cd 0.32603(2) 0.44951(5) 0.85886(2) 0.03257(12) Uani 1 1 d . . . . .
C1 C 0.2730(3) -0.3573(7) 1.08713(14) 0.0371(14) Uani 1 1 d . . . . .
C2 C 0.2856(3) -0.2652(6) 1.06022(14) 0.0360(14) Uani 1 1 d . . . . .
C3 C 0.2524(4) -0.1555(8) 1.05378(18) 0.063(2) Uani 1 1 d . . . . .
H3 H 0.2234 -0.1344 1.0663 0.076 Uiso 1 1 calc R U . . .
C4 C 0.2626(4) -0.0780(8) 1.02872(18) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.2392 -0.0062 1.0242 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3056(3) -0.1021(7) 1.01011(15) 0.0458(17) Uani 1 1 d . . . . .
C6 C 0.3392(4) -0.2102(9) 1.01668(19) 0.069(3) Uani 1 1 d . . . . .
H6 H 0.3689 -0.2282 1.0045 0.083 Uiso 1 1 calc R U . . .
C7 C 0.3292(4) -0.2933(8) 1.04141(17) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.3516 -0.3673 1.0453 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3143(3) -0.0157(6) 0.98289(15) 0.0428(16) Uani 1 1 d . . . . .
C9 C 0.3359(3) -0.0278(6) 0.81791(16) 0.0395(15) Uani 1 1 d . . . . .
C10 C 0.3839(3) -0.0458(6) 0.79710(15) 0.0347(13) Uani 1 1 d . . . . .
C11 C 0.3781(3) -0.0096(6) 0.76654(15) 0.0394(14) Uani 1 1 d . . . . .
H11 H 0.3440 0.0207 0.7586 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4230(3) -0.0182(6) 0.74764(15) 0.0364(14) Uani 1 1 d . . . . .
H12 H 0.4182 0.0019 0.7269 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4752(3) -0.0569(6) 0.75982(15) 0.0383(15) Uani 1 1 d . . . . .
C14 C 0.4802(3) -0.0939(7) 0.79066(15) 0.0424(16) Uani 1 1 d . . . . .
H14 H 0.5145 -0.1210 0.7992 0.051 Uiso 1 1 calc R U . . .
C15 C 0.4344(3) -0.0903(6) 0.80845(16) 0.0403(15) Uani 1 1 d . . . . .
H15 H 0.4380 -0.1189 0.8287 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3176(3) 0.1478(6) 0.93101(14) 0.0349(13) Uani 1 1 d . . . . .
C17 C 0.3133(2) 0.2341(6) 0.90305(13) 0.0281(12) Uani 1 1 d . . . . .
C18 C 0.3369(3) 0.0195(6) 0.93057(14) 0.0372(14) Uani 1 1 d . . . . .
H18 H 0.3510 -0.0142 0.9127 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3358(3) -0.0605(7) 0.95617(14) 0.0394(14) Uani 1 1 d . . . . .
H19 H 0.3499 -0.1466 0.9553 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3007(5) 0.1982(8) 0.95804(17) 0.069(3) Uani 1 1 d . . . . .
H20 H 0.2907 0.2875 0.9593 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2983(5) 0.1170(8) 0.98379(17) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.2858 0.1522 1.0019 0.088 Uiso 1 1 calc R U . . .
C22 C 0.1632(2) -0.0365(6) 0.82699(13) 0.0314(12) Uani 1 1 d . . . . .
C23 C 0.1113(2) -0.0420(6) 0.80565(13) 0.0289(12) Uani 1 1 d . . . . .
C24 C 0.0795(3) 0.0701(6) 0.80052(14) 0.0341(13) Uani 1 1 d . . . . .
H24 H 0.0875 0.1474 0.8116 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0360(3) 0.0679(6) 0.77902(14) 0.0333(13) Uani 1 1 d . . . . .
H25 H 0.0147 0.1443 0.7757 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0231(2) -0.0471(6) 0.76205(13) 0.0287(12) Uani 1 1 d . . . . .
C27 C 0.0545(3) -0.1609(6) 0.76846(14) 0.0338(13) Uani 1 1 d . . . . .
H27 H 0.0459 -0.2396 0.7581 0.041 Uiso 1 1 calc R U . . .
C28 C 0.0983(3) -0.1585(6) 0.79008(14) 0.0343(13) Uani 1 1 d . . . . .
H28 H 0.1189 -0.2353 0.7942 0.041 Uiso 1 1 calc R U . . .
C29 C 0.4033(4) 0.2821(8) 0.81717(19) 0.057(2) Uani 1 1 d . . . . .
H29A H 0.4087 0.2028 0.8296 0.068 Uiso 1 1 calc R U . . .
H29B H 0.4131 0.2607 0.7965 0.068 Uiso 1 1 calc R U . . .
C30 C 0.4400(3) 0.3888(8) 0.82944(19) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.4786 0.3622 0.8279 0.065 Uiso 1 1 calc R U . . .
H30B H 0.4340 0.4690 0.8174 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4450(3) 0.3087(8) 0.88299(18) 0.0501(18) Uani 1 1 d . . . . .
H31A H 0.4155 0.2428 0.8825 0.060 Uiso 1 1 calc R U . . .
H31B H 0.4474 0.3465 0.9035 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4518(4) 0.5463(11) 0.8702(4) 0.101(4) Uani 0.41(5) 1 d . . P A 1
H32A H 0.4832 0.5310 0.8845 0.121 Uiso 0.41(5) 1 calc R U P A 1
H32B H 0.4663 0.5878 0.8522 0.121 Uiso 0.41(5) 1 calc R U P A 1
C33 C 0.4187(12) 0.633(3) 0.8829(13) 0.081(12) Uani 0.41(5) 1 d . . P A 1
H33A H 0.4347 0.7200 0.8793 0.097 Uiso 0.41(5) 1 calc R U P A 1
H33B H 0.4227 0.6178 0.9048 0.097 Uiso 0.41(5) 1 calc R U P A 1
N4 N 0.3620(3) 0.6463(6) 0.87624(15) 0.0507(16) Uani 0.41(5) 1 d . . P A 1
H4A H 0.3561 0.7089 0.8621 0.061 Uiso 0.41(5) 1 calc R U P A 1
H4B H 0.3451 0.6710 0.8930 0.061 Uiso 0.41(5) 1 calc R U P A 1
C32' C 0.4518(4) 0.5463(11) 0.8702(4) 0.101(4) Uani 0.59(5) 1 d . . P A 2
H32C H 0.4627 0.5412 0.8919 0.121 Uiso 0.59(5) 1 calc R U P A 2
H32D H 0.4856 0.5602 0.8593 0.121 Uiso 0.59(5) 1 calc R U P A 2
N4' N 0.3620(3) 0.6463(6) 0.87624(15) 0.0507(16) Uani 0.59(5) 1 d . . P A 2
H4'A H 0.3414 0.7136 0.8688 0.061 Uiso 0.59(5) 1 calc R U P A 2
H4'B H 0.3620 0.6489 0.8966 0.061 Uiso 0.59(5) 1 calc R U P A 2
C33' C 0.4194(7) 0.6578(17) 0.8660(7) 0.053(6) Uani 0.59(5) 1 d . . P A 2
H33C H 0.4177 0.6798 0.8443 0.064 Uiso 0.59(5) 1 calc R U P A 2
H33D H 0.4374 0.7313 0.8768 0.064 Uiso 0.59(5) 1 calc R U P A 2
C34 C 0.7000(3) 0.0611(8) 0.86173(17) 0.0464(17) Uani 1 1 d . . . . .
H34 H 0.7135 0.1365 0.8719 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6944(3) -0.1165(8) 0.83878(19) 0.0525(19) Uani 1 1 d . . . . .
H35 H 0.7053 -0.1945 0.8293 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5962(3) 0.1058(7) 0.86383(16) 0.0380(14) Uani 1 1 d . . . . .
C37 C 0.5991(3) 0.2368(6) 0.87331(15) 0.0367(14) Uani 1 1 d . . . . .
H37 H 0.6331 0.2807 0.8748 0.044 Uiso 1 1 calc R U . . .
C38 C 0.5512(3) 0.3019(8) 0.88054(16) 0.0423(16) Uani 1 1 d . . . . .
H38 H 0.5531 0.3890 0.8877 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4996(3) 0.2387(8) 0.87725(17) 0.0459(17) Uani 1 1 d . . . . .
C40 C 0.4983(3) 0.1078(8) 0.8692(2) 0.055(2) Uani 1 1 d . . . . .
H40 H 0.4644 0.0630 0.8684 0.066 Uiso 1 1 calc R U . . .
C41 C 0.5467(3) 0.0385(8) 0.8619(2) 0.060(2) Uani 1 1 d . . . . .
H41 H 0.5451 -0.0503 0.8560 0.072 Uiso 1 1 calc R U . . .
N1 N 0.7309(2) -0.0306(5) 0.85169(13) 0.0367(12) Uani 1 1 d . . . . .
N2 N 0.6420(3) -0.0828(7) 0.84051(19) 0.064(2) Uani 1 1 d . . . . .
N3 N 0.6458(2) 0.0364(5) 0.85588(13) 0.0394(12) Uani 1 1 d . . . . .
N5 N 0.4293(2) 0.4158(6) 0.86099(15) 0.0468(14) Uani 1 1 d . . . . .
N6 N 0.3425(3) 0.3231(6) 0.81692(13) 0.0501(16) Uani 1 1 d . . . . .
H6A H 0.3211 0.2507 0.8169 0.060 Uiso 1 1 calc R U . . .
H6B H 0.3339 0.3693 0.8000 0.060 Uiso 1 1 calc R U . . .
O1 O 0.19232(18) -0.1401(4) 0.83021(10) 0.0375(10) Uani 1 1 d . . . . .
O2 O 0.17569(19) 0.0727(4) 0.83952(10) 0.0388(10) Uani 1 1 d . . . . .
O3 O 0.2971(2) -0.4631(5) 1.09070(11) 0.0443(11) Uani 1 1 d . . . . .
O4 O 0.2390(2) -0.3094(5) 1.10557(10) 0.0408(11) Uani 1 1 d . . . . .
O5 O 0.3401(2) -0.0851(5) 0.84384(11) 0.0507(13) Uani 1 1 d . . . . .
O6 O 0.2961(2) 0.0427(5) 0.80978(12) 0.0476(12) Uani 1 1 d . . . . .
O7 O 0.30185(19) 0.1812(4) 0.87720(9) 0.0364(10) Uani 1 1 d . . . . .
O8 O 0.3213(2) 0.3562(4) 0.90609(10) 0.0370(10) 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
Cd1 O7 2.278(4) . ?
Cd1 O4 2.293(4) 7_547 ?
Cd1 O2 2.312(4) . ?
Cd1 O5 2.314(5) . ?
Cd1 O1 2.433(5) . ?
Cd1 O3 2.497(5) 7_547 ?
Cd1 O6 2.574(5) . ?
Cd1 C1 2.707(6) 7_547 ?
Cd2 O8 2.273(4) . ?
Cd2 N4 2.273(6) . ?
Cd2 N4' 2.273(6) . ?
Cd2 N6 2.279(6) . ?
Cd2 N1 2.304(5) 3_455 ?
Cd2 N5 2.506(6) . ?
C1 O3 1.217(8) . ?
C1 O4 1.269(8) . ?
C1 C2 1.537(8) . ?
C1 Cd1 2.707(6) 7_547 ?
C2 C3 1.382(10) . ?
C2 C7 1.391(10) . ?
C3 C4 1.374(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(11) . ?
C5 C8 1.494(9) . ?
C6 C7 1.395(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C19 1.375(9) . ?
C8 C21 1.388(10) . ?
C9 O6 1.230(9) . ?
C9 O5 1.270(8) . ?
C9 C10 1.515(8) . ?
C10 C15 1.365(10) . ?
C10 C11 1.384(9) . ?
C11 C12 1.392(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(9) . ?
C13 C13 1.502(12) 2_656 ?
C14 C15 1.378(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C20 1.364(9) . ?
C16 C18 1.370(9) . ?
C16 C17 1.497(8) . ?
C17 O8 1.248(7) . ?
C17 O7 1.266(7) . ?
C18 C19 1.378(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.393(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O2 1.255(7) . ?
C22 O1 1.260(7) . ?
C22 C23 1.524(8) . ?
C23 C24 1.374(8) . ?
C23 C28 1.382(8) . ?
C24 C25 1.373(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(8) . ?
C26 C26 1.494(11) 2_556 ?
C27 C28 1.381(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.474(12) . ?
C29 N6 1.519(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N5 1.439(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N5 1.479(10) . ?
C31 C39 1.522(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.32(4) . ?
C32 N5 1.468(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N4 1.39(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
C32' C33' 1.37(2) . ?
C32' N5 1.468(11) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
N4' C33' 1.477(18) . ?
N4' H4'A 0.8900 . ?
N4' H4'B 0.8900 . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34 N1 1.274(8) . ?
C34 N3 1.341(9) . ?
C34 H34 0.9300 . ?
C35 N2 1.310(9) . ?
C35 N1 1.338(9) . ?
C35 H35 0.9300 . ?
C36 C41 1.369(10) . ?
C36 C37 1.381(9) . ?
C36 N3 1.439(8) . ?
C37 C38 1.375(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.361(11) . ?
C40 C41 1.406(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
N1 Cd2 2.304(5) 3_545 ?
N2 N3 1.374(8) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
O3 Cd1 2.497(5) 7_547 ?
O4 Cd1 2.293(4) 7_547 ?

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
O7 Cd1 O4 119.24(16) . 7_547 ?
O7 Cd1 O2 101.56(16) . . ?
O4 Cd1 O2 123.76(17) 7_547 . ?
O7 Cd1 O5 88.42(18) . . ?
O4 Cd1 O5 86.79(17) 7_547 . ?
O2 Cd1 O5 133.98(18) . . ?
O7 Cd1 O1 154.02(15) . . ?
O4 Cd1 O1 86.11(16) 7_547 . ?
O2 Cd1 O1 55.61(15) . . ?
O5 Cd1 O1 99.38(18) . . ?
O7 Cd1 O3 96.68(16) . 7_547 ?
O4 Cd1 O3 54.49(16) 7_547 7_547 ?
O2 Cd1 O3 85.80(16) . 7_547 ?
O5 Cd1 O3 138.05(17) . 7_547 ?
O1 Cd1 O3 93.90(16) . 7_547 ?
O7 Cd1 O6 83.99(16) . . ?
O4 Cd1 O6 134.54(16) 7_547 . ?
O2 Cd1 O6 83.03(16) . . ?
O5 Cd1 O6 53.15(17) . . ?
O1 Cd1 O6 81.14(16) . . ?
O3 Cd1 O6 168.71(16) 7_547 . ?
O7 Cd1 C1 108.92(18) . 7_547 ?
O4 Cd1 C1 27.85(18) 7_547 7_547 ?
O2 Cd1 C1 105.87(19) . 7_547 ?
O5 Cd1 C1 113.06(19) . 7_547 ?
O1 Cd1 C1 90.87(18) . 7_547 ?
O3 Cd1 C1 26.67(18) 7_547 7_547 ?
O6 Cd1 C1 161.90(19) . 7_547 ?
O8 Cd2 N4 95.1(2) . . ?
O8 Cd2 N4' 95.1(2) . . ?
O8 Cd2 N6 121.15(18) . . ?
N4 Cd2 N6 132.5(2) . . ?
N4' Cd2 N6 132.5(2) . . ?
O8 Cd2 N1 93.91(18) . 3_455 ?
N4 Cd2 N1 109.3(2) . 3_455 ?
N4' Cd2 N1 109.3(2) . 3_455 ?
N6 Cd2 N1 98.5(2) . 3_455 ?
O8 Cd2 N5 90.10(19) . . ?
N4 Cd2 N5 75.2(2) . . ?
N4' Cd2 N5 75.2(2) . . ?
N6 Cd2 N5 75.2(2) . . ?
N1 Cd2 N5 173.7(2) 3_455 . ?
O3 C1 O4 124.6(6) . . ?
O3 C1 C2 120.9(6) . . ?
O4 C1 C2 114.4(6) . . ?
O3 C1 Cd1 67.0(4) . 7_547 ?
O4 C1 Cd1 57.6(3) . 7_547 ?
C2 C1 Cd1 172.0(5) . 7_547 ?
C3 C2 C7 119.1(6) . . ?
C3 C2 C1 120.1(6) . . ?
C7 C2 C1 120.7(6) . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 122.8(8) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 118.0(6) . . ?
C4 C5 C8 120.5(7) . . ?
C6 C5 C8 121.5(7) . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.8(7) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C19 C8 C21 117.0(6) . . ?
C19 C8 C5 123.9(6) . . ?
C21 C8 C5 119.1(6) . . ?
O6 C9 O5 123.1(6) . . ?
O6 C9 C10 120.1(6) . . ?
O5 C9 C10 116.7(6) . . ?
C15 C10 C11 119.0(6) . . ?
C15 C10 C9 120.8(6) . . ?
C11 C10 C9 120.1(6) . . ?
C10 C11 C12 120.6(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.0(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 118.4(6) . . ?
C12 C13 C13 120.5(7) . 2_656 ?
C14 C13 C13 121.1(8) . 2_656 ?
C15 C14 C13 120.1(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C10 C15 C14 121.7(6) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C20 C16 C18 118.5(6) . . ?
C20 C16 C17 118.6(6) . . ?
C18 C16 C17 122.9(5) . . ?
O8 C17 O7 122.2(5) . . ?
O8 C17 C16 118.6(5) . . ?
O7 C17 C16 119.2(5) . . ?
C16 C18 C19 121.2(6) . . ?
C16 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C8 C19 C18 121.3(6) . . ?
C8 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C16 C20 C21 120.4(7) . . ?
C16 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C8 C21 C20 121.2(7) . . ?
C8 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
O2 C22 O1 123.5(6) . . ?
O2 C22 C23 118.1(5) . . ?
O1 C22 C23 118.3(5) . . ?
C24 C23 C28 120.1(5) . . ?
C24 C23 C22 120.2(5) . . ?
C28 C23 C22 119.5(5) . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 117.8(5) . . ?
C27 C26 C26 121.4(4) . 2_556 ?
C25 C26 C26 120.8(4) . 2_556 ?
C28 C27 C26 120.9(6) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 119.9(6) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C30 C29 N6 111.5(6) . . ?
C30 C29 H29A 109.3 . . ?
N6 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
N6 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
N5 C30 C29 110.7(7) . . ?
N5 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N5 C31 C39 115.2(6) . . ?
N5 C31 H31A 108.5 . . ?
C39 C31 H31A 108.5 . . ?
N5 C31 H31B 108.5 . . ?
C39 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 N5 118.8(14) . . ?
C33 C32 H32A 107.6 . . ?
N5 C32 H32A 107.6 . . ?
C33 C32 H32B 107.6 . . ?
N5 C32 H32B 107.6 . . ?
H32A C32 H32B 107.1 . . ?
C32 C33 N4 126(3) . . ?
C32 C33 H33A 105.9 . . ?
N4 C33 H33A 105.9 . . ?
C32 C33 H33B 105.9 . . ?
N4 C33 H33B 105.9 . . ?
H33A C33 H33B 106.2 . . ?
C33 N4 Cd2 110.0(12) . . ?
C33 N4 H4A 109.7 . . ?
Cd2 N4 H4A 109.7 . . ?
C33 N4 H4B 109.7 . . ?
Cd2 N4 H4B 109.7 . . ?
H4A N4 H4B 108.2 . . ?
C33' C32' N5 119.4(11) . . ?
C33' C32' H32C 107.5 . . ?
N5 C32' H32C 107.5 . . ?
C33' C32' H32D 107.5 . . ?
N5 C32' H32D 107.5 . . ?
H32C C32' H32D 107.0 . . ?
C33' N4' Cd2 108.3(7) . . ?
C33' N4' H4'A 110.0 . . ?
Cd2 N4' H4'A 110.0 . . ?
C33' N4' H4'B 110.0 . . ?
Cd2 N4' H4'B 110.0 . . ?
H4'A N4' H4'B 108.4 . . ?
C32' C33' N4' 115.5(16) . . ?
C32' C33' H33C 108.4 . . ?
N4' C33' H33C 108.4 . . ?
C32' C33' H33D 108.4 . . ?
N4' C33' H33D 108.4 . . ?
H33C C33' H33D 107.5 . . ?
N1 C34 N3 112.3(7) . . ?
N1 C34 H34 123.8 . . ?
N3 C34 H34 123.8 . . ?
N2 C35 N1 115.1(7) . . ?
N2 C35 H35 122.5 . . ?
N1 C35 H35 122.5 . . ?
C41 C36 C37 121.4(6) . . ?
C41 C36 N3 118.5(6) . . ?
C37 C36 N3 120.2(6) . . ?
C38 C37 C36 119.4(6) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.7(7) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 118.5(6) . . ?
C40 C39 C31 118.6(7) . . ?
C38 C39 C31 122.9(7) . . ?
C39 C40 C41 121.8(7) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C36 C41 C40 118.0(7) . . ?
C36 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
C34 N1 C35 103.2(6) . . ?
C34 N1 Cd2 127.5(5) . 3_545 ?
C35 N1 Cd2 129.1(4) . 3_545 ?
C35 N2 N3 102.2(6) . . ?
C34 N3 N2 107.2(5) . . ?
C34 N3 C36 132.5(6) . . ?
N2 N3 C36 120.2(6) . . ?
C30 N5 C32' 110.6(8) . . ?
C30 N5 C32 110.6(8) . . ?
C30 N5 C31 115.6(6) . . ?
C32' N5 C31 113.0(8) . . ?
C32 N5 C31 113.0(8) . . ?
C30 N5 Cd2 102.2(4) . . ?
C32' N5 Cd2 104.0(5) . . ?
C32 N5 Cd2 104.0(5) . . ?
C31 N5 Cd2 110.2(4) . . ?
C29 N6 Cd2 110.4(5) . . ?
C29 N6 H6A 109.6 . . ?
Cd2 N6 H6A 109.6 . . ?
C29 N6 H6B 109.6 . . ?
Cd2 N6 H6B 109.6 . . ?
H6A N6 H6B 108.1 . . ?
C22 O1 Cd1 87.6(4) . . ?
C22 O2 Cd1 93.2(4) . . ?
C1 O3 Cd1 86.3(4) . 7_547 ?
C1 O4 Cd1 94.5(4) . 7_547 ?
C9 O5 Cd1 97.4(4) . . ?
C9 O6 Cd1 86.3(4) . . ?
C17 O7 Cd1 133.4(4) . . ?
C17 O8 Cd2 108.8(4) . . ?

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
O3 C1 C2 C3 170.4(7) . . . . ?
O4 C1 C2 C3 -14.0(10) . . . . ?
O3 C1 C2 C7 -7.4(11) . . . . ?
O4 C1 C2 C7 168.3(7) . . . . ?
C7 C2 C3 C4 1.0(13) . . . . ?
C1 C2 C3 C4 -176.8(8) . . . . ?
C2 C3 C4 C5 -2.1(15) . . . . ?
C3 C4 C5 C6 1.3(14) . . . . ?
C3 C4 C5 C8 179.1(8) . . . . ?
C4 C5 C6 C7 0.5(15) . . . . ?
C8 C5 C6 C7 -177.2(8) . . . . ?
C3 C2 C7 C6 0.7(13) . . . . ?
C1 C2 C7 C6 178.5(8) . . . . ?
C5 C6 C7 C2 -1.5(15) . . . . ?
C4 C5 C8 C19 -147.8(8) . . . . ?
C6 C5 C8 C19 29.9(13) . . . . ?
C4 C5 C8 C21 30.1(12) . . . . ?
C6 C5 C8 C21 -152.1(10) . . . . ?
O6 C9 C10 C15 161.3(6) . . . . ?
O5 C9 C10 C15 -16.7(9) . . . . ?
O6 C9 C10 C11 -14.8(9) . . . . ?
O5 C9 C10 C11 167.2(6) . . . . ?
C15 C10 C11 C12 -0.1(10) . . . . ?
C9 C10 C11 C12 176.1(6) . . . . ?
C10 C11 C12 C13 -3.4(10) . . . . ?
C11 C12 C13 C14 3.7(9) . . . . ?
C11 C12 C13 C13 -175.5(5) . . . 2_656 ?
C12 C13 C14 C15 -0.7(10) . . . . ?
C13 C13 C14 C15 178.5(5) 2_656 . . . ?
C11 C10 C15 C14 3.2(10) . . . . ?
C9 C10 C15 C14 -173.0(6) . . . . ?
C13 C14 C15 C10 -2.8(10) . . . . ?
C20 C16 C17 O8 34.5(10) . . . . ?
C18 C16 C17 O8 -146.6(7) . . . . ?
C20 C16 C17 O7 -145.6(8) . . . . ?
C18 C16 C17 O7 33.3(9) . . . . ?
C20 C16 C18 C19 4.5(11) . . . . ?
C17 C16 C18 C19 -174.4(6) . . . . ?
C21 C8 C19 C18 -5.6(12) . . . . ?
C5 C8 C19 C18 172.4(7) . . . . ?
C16 C18 C19 C8 1.4(11) . . . . ?
C18 C16 C20 C21 -5.9(14) . . . . ?
C17 C16 C20 C21 173.0(9) . . . . ?
C19 C8 C21 C20 4.1(15) . . . . ?
C5 C8 C21 C20 -174.0(9) . . . . ?
C16 C20 C21 C8 1.7(17) . . . . ?
O2 C22 C23 C24 -0.1(8) . . . . ?
O1 C22 C23 C24 -177.4(6) . . . . ?
O2 C22 C23 C28 176.2(6) . . . . ?
O1 C22 C23 C28 -1.2(8) . . . . ?
C28 C23 C24 C25 -2.5(9) . . . . ?
C22 C23 C24 C25 173.7(6) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C24 C25 C26 C27 2.3(9) . . . . ?
C24 C25 C26 C26 -177.8(7) . . . 2_556 ?
C25 C26 C27 C28 -2.3(9) . . . . ?
C26 C26 C27 C28 177.8(7) 2_556 . . . ?
C26 C27 C28 C23 0.0(10) . . . . ?
C24 C23 C28 C27 2.5(9) . . . . ?
C22 C23 C28 C27 -173.7(6) . . . . ?
N6 C29 C30 N5 63.4(8) . . . . ?
N5 C32 C33 N4 -33(5) . . . . ?
C32 C33 N4 Cd2 26(5) . . . . ?
N5 C32' C33' N4' 47(3) . . . . ?
Cd2 N4' C33' C32' -46(2) . . . . ?
C41 C36 C37 C38 -1.0(11) . . . . ?
N3 C36 C37 C38 179.4(6) . . . . ?
C36 C37 C38 C39 -2.5(11) . . . . ?
C37 C38 C39 C40 5.4(11) . . . . ?
C37 C38 C39 C31 -176.0(7) . . . . ?
N5 C31 C39 C40 -114.4(9) . . . . ?
N5 C31 C39 C38 67.0(10) . . . . ?
C38 C39 C40 C41 -4.8(13) . . . . ?
C31 C39 C40 C41 176.5(8) . . . . ?
C37 C36 C41 C40 1.5(12) . . . . ?
N3 C36 C41 C40 -178.9(7) . . . . ?
C39 C40 C41 C36 1.5(14) . . . . ?
N3 C34 N1 C35 0.3(9) . . . . ?
N3 C34 N1 Cd2 -174.1(4) . . . 3_545 ?
N2 C35 N1 C34 -0.4(10) . . . . ?
N2 C35 N1 Cd2 173.9(6) . . . 3_545 ?
N1 C35 N2 N3 0.3(10) . . . . ?
N1 C34 N3 N2 -0.2(9) . . . . ?
N1 C34 N3 C36 176.5(7) . . . . ?
C35 N2 N3 C34 -0.1(9) . . . . ?
C35 N2 N3 C36 -177.3(7) . . . . ?
C41 C36 N3 C34 -162.3(8) . . . . ?
C37 C36 N3 C34 17.3(11) . . . . ?
C41 C36 N3 N2 14.0(10) . . . . ?
C37 C36 N3 N2 -166.4(7) . . . . ?
C29 C30 N5 C32' -161.9(7) . . . . ?
C29 C30 N5 C32 -161.9(7) . . . . ?
C29 C30 N5 C31 68.1(8) . . . . ?
C29 C30 N5 Cd2 -51.6(7) . . . . ?
C33' C32' N5 C30 88.5(18) . . . . ?
C33' C32' N5 C31 -140.1(17) . . . . ?
C33' C32' N5 Cd2 -20.6(19) . . . . ?
C33 C32 N5 C30 127(3) . . . . ?
C33 C32 N5 C31 -102(3) . . . . ?
C33 C32 N5 Cd2 18(3) . . . . ?
C39 C31 N5 C30 40.2(9) . . . . ?
C39 C31 N5 C32' -88.7(8) . . . . ?
C39 C31 N5 C32 -88.7(8) . . . . ?
C39 C31 N5 Cd2 155.4(5) . . . . ?
C30 C29 N6 Cd2 -36.5(7) . . . . ?
O2 C22 O1 Cd1 -1.1(6) . . . . ?
C23 C22 O1 Cd1 176.2(5) . . . . ?
O1 C22 O2 Cd1 1.1(6) . . . . ?
C23 C22 O2 Cd1 -176.1(4) . . . . ?
O4 C1 O3 Cd1 3.1(7) . . . 7_547 ?
C2 C1 O3 Cd1 178.3(6) . . . 7_547 ?
O3 C1 O4 Cd1 -3.4(7) . . . 7_547 ?
C2 C1 O4 Cd1 -178.8(5) . . . 7_547 ?
O6 C9 O5 Cd1 0.2(7) . . . . ?
C10 C9 O5 Cd1 178.1(5) . . . . ?
O5 C9 O6 Cd1 -0.1(7) . . . . ?
C10 C9 O6 Cd1 -178.0(5) . . . . ?
O8 C17 O7 Cd1 -155.7(4) . . . . ?
C16 C17 O7 Cd1 24.4(8) . . . . ?
O7 C17 O8 Cd2 -9.3(7) . . . . ?
C16 C17 O8 Cd2 170.6(4) . . . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -2.852
_refine_diff_density_rms         0.132



###end

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1547776'
_audit_update_record             
;
2017-05-04 deposited with the CCDC.
2017-07-03 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         'C30 H26 Cd3 N2 O14'
_chemical_formula_sum            'C30 H26 Cd3 N2 O14'
_chemical_formula_weight         975.73

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   25.338(6)
_cell_length_b                   9.524(2)
_cell_length_c                   18.120(4)
_cell_angle_alpha                90
_cell_angle_beta                 129.684(3)
_cell_angle_gamma                90
_cell_volume                     3365.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6882
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.24

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   0.6193
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.949
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14325
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         27.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3750
_reflns_number_gt                3253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0503P)²+1.3867P] 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         3750
_refine_ls_number_parameters     252
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.67470(2) 1.18809(3) 0.88282(2) 0.02673(10) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 1.28374(4) 0.7500 0.02440(10) Uani 1 2 d S T P . .
C1 C 0.60379(19) 1.4507(4) 0.7438(3) 0.0341(8) Uani 1 1 d . . . . .
C2 C 0.58233(17) 1.0892(4) 0.6972(2) 0.0346(8) Uani 1 1 d . . . . .
C3 C 0.53954(17) 1.0409(4) 0.5953(2) 0.0298(7) Uani 1 1 d . . . . .
C4 C 0.47187(19) 1.0028(5) 0.5452(3) 0.0394(9) Uani 1 1 d . . . . .
H4 H 0.4527 1.0057 0.5751 0.047 Uiso 1 1 calc R U . . .
C5 C 0.43260(18) 0.9603(5) 0.4507(3) 0.0419(9) Uani 1 1 d . . . . .
H5 H 0.3874 0.9325 0.4176 0.050 Uiso 1 1 calc R U . . .
C6 C 0.85108(16) 1.2086(3) 1.0005(2) 0.0244(6) Uani 1 1 d . . . . .
C7 C 0.86160(16) 1.1503(4) 0.9338(2) 0.0275(7) Uani 1 1 d . . . . .
C8 C 0.80769(19) 1.0927(6) 0.8464(3) 0.0536(13) Uani 1 1 d . . . . .
H8 H 0.7637 1.0956 0.8268 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8184(2) 1.0310(6) 0.7881(3) 0.0573(14) Uani 1 1 d . . . . .
H9 H 0.7819 0.9910 0.7301 0.069 Uiso 1 1 calc R U . . .
C10 C 0.88338(18) 1.0287(4) 0.8158(2) 0.0328(8) Uani 1 1 d . . . . .
C11 C 0.93688(19) 1.0898(5) 0.9011(3) 0.0446(10) Uani 1 1 d . . . . .
H11 H 0.9804 1.0912 0.9190 0.054 Uiso 1 1 calc R U . . .
C12 C 0.92646(18) 1.1496(5) 0.9611(3) 0.0423(10) Uani 1 1 d . . . . .
H12 H 0.9631 1.1889 1.0193 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7031(9) 0.7600(19) 1.0523(14) 0.081(4) Uani 0.5 1 d . U P A 1
H15A H 0.6994 0.6742 1.0765 0.121 Uiso 0.5 1 calc R U P A 1
H15B H 0.7452 0.7600 1.0625 0.121 Uiso 0.5 1 calc R U P A 1
H15C H 0.7027 0.8383 1.0854 0.121 Uiso 0.5 1 calc R U P A 1
C14 C 0.5916(11) 0.671(2) 0.9047(17) 0.134(8) Uani 0.5 1 d . U P A 1
H14A H 0.6050 0.5980 0.9506 0.201 Uiso 0.5 1 calc R U P A 1
H14B H 0.5500 0.7137 0.8847 0.201 Uiso 0.5 1 calc R U P A 1
H14C H 0.5842 0.6305 0.8501 0.201 Uiso 0.5 1 calc R U P A 1
C13 C 0.6443(6) 0.8848(10) 0.9081(8) 0.056(2) Uani 0.5 1 d . U P A 1
H13A H 0.6049 0.8984 0.8449 0.067 Uiso 0.5 1 calc R U P A 1
N1 N 0.6436(7) 0.7719(14) 0.9469(11) 0.067(3) Uani 0.5 1 d . U P A 1
O7 O 0.6840(2) 0.9696(4) 0.9369(3) 0.0734(10) Uani 0.5 1 d . . P A 1
C14' C 0.6312(12) 0.691(3) 0.9254(17) 0.134(8) Uani 0.5 1 d . U P A 2
H14D H 0.6240 0.6081 0.9484 0.201 Uiso 0.5 1 calc R U P A 2
H14E H 0.5883 0.7388 0.8805 0.201 Uiso 0.5 1 calc R U P A 2
H14F H 0.6492 0.6643 0.8942 0.201 Uiso 0.5 1 calc R U P A 2
C13' C 0.7011(6) 0.9011(12) 1.0027(10) 0.068(3) Uani 0.5 1 d . U P A 2
H13B H 0.7357 0.9372 1.0633 0.082 Uiso 0.5 1 calc R U P A 2
C15' C 0.7154(12) 0.722(2) 1.1069(16) 0.131(7) Uani 0.5 1 d . U P A 2
H15D H 0.7450 0.7957 1.1507 0.196 Uiso 0.5 1 calc R U P A 2
H15E H 0.6828 0.6989 1.1156 0.196 Uiso 0.5 1 calc R U P A 2
H15F H 0.7422 0.6409 1.1189 0.196 Uiso 0.5 1 calc R U P A 2
N1' N 0.6753(10) 0.7750(16) 0.9986(15) 0.083(4) Uani 0.5 1 d . U P A 2
O7' O 0.6840(2) 0.9696(4) 0.9369(3) 0.0734(10) Uani 0.5 1 d . . P A 2
O1 O 0.65556(14) 1.4058(3) 0.82398(19) 0.0460(7) Uani 1 1 d . . . . .
O2 O 0.54259(14) 1.4357(3) 0.7083(2) 0.0457(7) Uani 1 1 d . . . . .
O3 O 0.59874(11) 1.2517(3) 0.91700(16) 0.0302(5) Uani 1 1 d . . . . .
O4 O 0.55455(13) 1.1097(3) 0.73465(17) 0.037 Uani 1 1 d . . . . .
O5 O 0.64547(13) 1.1083(4) 0.7434(2) 0.0596(10) Uani 1 1 d . . . . .
O6 O 0.79114(12) 1.2180(3) 0.97227(17) 0.0370(6) 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
Cd1 O1 2.238(3) . ?
Cd1 O7 2.248(4) . ?
Cd1 O7' 2.248(4) . ?
Cd1 O5 2.262(3) . ?
Cd1 O6 2.303(2) . ?
Cd1 O6 2.354(2) 7_677 ?
Cd1 O3 2.445(2) . ?
Cd1 O4 2.568(3) . ?
Cd2 O2 2.207(3) 2_656 ?
Cd2 O2 2.207(3) . ?
Cd2 O4 2.286(2) 2_656 ?
Cd2 O4 2.286(2) . ?
Cd2 O3 2.417(2) 2_656 ?
Cd2 O3 2.417(2) . ?
C1 O2 1.251(4) . ?
C1 O1 1.257(4) . ?
C1 C10 1.507(5) 4_656 ?
C2 O5 1.258(4) . ?
C2 O4 1.267(4) . ?
C2 C3 1.496(4) . ?
C3 C4 1.381(5) . ?
C3 C5 1.395(5) 5_676 ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C3 1.395(5) 5_676 ?
C5 H5 0.9300 . ?
C6 O3 1.252(4) 7_677 ?
C6 O6 1.259(4) . ?
C6 C7 1.501(4) . ?
C7 C12 1.381(5) . ?
C7 C8 1.382(5) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(5) . ?
C10 C1 1.507(5) 4_646 ?
C11 C12 1.393(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C15 N1 1.50(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 N1 1.40(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 O7 1.125(11) . ?
C13 N1 1.291(17) . ?
C13 H13A 0.9300 . ?
C14' N1' 1.33(2) . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C13' O7' 1.172(13) . ?
C13' N1' 1.346(19) . ?
C13' H13B 0.9300 . ?
C15' N1' 1.61(2) . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
O3 C6 1.252(4) 7_677 ?
O6 Cd1 2.354(2) 7_677 ?

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
O1 Cd1 O7 174.76(13) . . ?
O1 Cd1 O7' 174.76(13) . . ?
O1 Cd1 O5 87.85(13) . . ?
O7 Cd1 O5 92.55(16) . . ?
O7' Cd1 O5 92.55(16) . . ?
O1 Cd1 O6 90.64(10) . . ?
O7 Cd1 O6 94.43(13) . . ?
O7' Cd1 O6 94.43(13) . . ?
O5 Cd1 O6 100.74(9) . . ?
O1 Cd1 O6 89.61(11) . 7_677 ?
O7 Cd1 O6 90.20(14) . 7_677 ?
O7' Cd1 O6 90.20(14) . 7_677 ?
O5 Cd1 O6 176.56(12) . 7_677 ?
O6 Cd1 O6 76.97(9) . 7_677 ?
O1 Cd1 O3 85.70(10) . . ?
O7 Cd1 O3 89.96(13) . . ?
O7' Cd1 O3 89.96(13) . . ?
O5 Cd1 O3 128.08(9) . . ?
O6 Cd1 O3 130.75(8) . . ?
O6 Cd1 O3 53.95(7) 7_677 . ?
O1 Cd1 O4 91.13(10) . . ?
O7 Cd1 O4 84.90(13) . . ?
O7' Cd1 O4 84.90(13) . . ?
O5 Cd1 O4 53.89(9) . . ?
O6 Cd1 O4 154.46(8) . . ?
O6 Cd1 O4 128.51(8) 7_677 . ?
O3 Cd1 O4 74.78(8) . . ?
O2 Cd2 O2 98.06(16) 2_656 . ?
O2 Cd2 O4 88.16(11) 2_656 2_656 ?
O2 Cd2 O4 169.37(10) . 2_656 ?
O2 Cd2 O4 169.38(10) 2_656 . ?
O2 Cd2 O4 88.16(11) . . ?
O4 Cd2 O4 87.05(14) 2_656 . ?
O2 Cd2 O3 99.77(10) 2_656 2_656 ?
O2 Cd2 O3 89.76(10) . 2_656 ?
O4 Cd2 O3 80.67(8) 2_656 2_656 ?
O4 Cd2 O3 88.80(9) . 2_656 ?
O2 Cd2 O3 89.76(10) 2_656 . ?
O2 Cd2 O3 99.77(10) . . ?
O4 Cd2 O3 88.80(9) 2_656 . ?
O4 Cd2 O3 80.67(8) . . ?
O3 Cd2 O3 165.50(13) 2_656 . ?
O2 C1 O1 126.3(3) . . ?
O2 C1 C10 116.8(3) . 4_656 ?
O1 C1 C10 116.9(3) . 4_656 ?
O5 C2 O4 121.7(3) . . ?
O5 C2 C3 118.6(3) . . ?
O4 C2 C3 119.7(3) . . ?
C4 C3 C5 119.6(3) . 5_676 ?
C4 C3 C2 120.6(3) . . ?
C5 C3 C2 119.7(3) 5_676 . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C3 120.3(3) . 5_676 ?
C4 C5 H5 119.8 . . ?
C3 C5 H5 119.8 5_676 . ?
O3 C6 O6 120.3(3) 7_677 . ?
O3 C6 C7 120.4(3) 7_677 . ?
O6 C6 C7 119.2(3) . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 C6 119.7(3) . . ?
C8 C7 C6 121.0(3) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 C1 120.4(3) . 4_646 ?
C9 C10 C1 120.0(3) . 4_646 ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.8(3) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C13 N1 131.7(12) . . ?
O7 C13 H13A 114.2 . . ?
N1 C13 H13A 114.2 . . ?
C13 N1 C14 127.7(15) . . ?
C13 N1 C15 113.8(15) . . ?
C14 N1 C15 118.2(16) . . ?
C13 O7 Cd1 130.4(7) . . ?
N1' C14' H14D 109.5 . . ?
N1' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
N1' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
O7' C13' N1' 126.2(14) . . ?
O7' C13' H13B 116.9 . . ?
N1' C13' H13B 116.9 . . ?
N1' C15' H15D 109.5 . . ?
N1' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
N1' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' N1' C13' 132(2) . . ?
C14' N1' C15' 120.3(19) . . ?
C13' N1' C15' 107.8(16) . . ?
C13' O7' Cd1 145.8(7) . . ?
C1 O1 Cd1 127.9(3) . . ?
C1 O2 Cd2 128.0(2) . . ?
C6 O3 Cd2 155.1(2) 7_677 . ?
C6 O3 Cd1 90.82(18) 7_677 . ?
Cd2 O3 Cd1 93.85(8) . . ?
C2 O4 Cd2 139.7(3) . . ?
C2 O4 Cd1 84.9(2) . . ?
Cd2 O4 Cd1 93.86(9) . . ?
C2 O5 Cd1 99.4(2) . . ?
C6 O6 Cd1 161.4(2) . . ?
C6 O6 Cd1 94.90(19) . 7_677 ?
Cd1 O6 Cd1 103.03(9) . 7_677 ?

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
O5 C2 C3 C4 172.4(4) . . . . ?
O4 C2 C3 C4 -7.6(6) . . . . ?
O5 C2 C3 C5 -10.2(6) . . . 5_676 ?
O4 C2 C3 C5 169.9(4) . . . 5_676 ?
C5 C3 C4 C5 1.6(7) 5_676 . . . ?
C2 C3 C4 C5 179.0(4) . . . . ?
C3 C4 C5 C3 -1.6(7) . . . 5_676 ?
O3 C6 C7 C12 -4.6(5) 7_677 . . . ?
O6 C6 C7 C12 175.0(4) . . . . ?
O3 C6 C7 C8 173.2(4) 7_677 . . . ?
O6 C6 C7 C8 -7.2(6) . . . . ?
C12 C7 C8 C9 2.0(8) . . . . ?
C6 C7 C8 C9 -175.8(5) . . . . ?
C7 C8 C9 C10 -1.3(9) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C8 C9 C10 C1 174.8(5) . . . 4_646 ?
C9 C10 C11 C12 2.1(7) . . . . ?
C1 C10 C11 C12 -173.4(4) 4_646 . . . ?
C8 C7 C12 C11 -0.7(7) . . . . ?
C6 C7 C12 C11 177.1(4) . . . . ?
C10 C11 C12 C7 -1.4(7) . . . . ?
O7 C13 N1 C14 -179.3(17) . . . . ?
O7 C13 N1 C15 7(2) . . . . ?
N1 C13 O7 Cd1 -162.8(10) . . . . ?
O7' C13' N1' C14' 7(3) . . . . ?
O7' C13' N1' C15' 179.5(12) . . . . ?
N1' C13' O7' Cd1 152.2(11) . . . . ?
O2 C1 O1 Cd1 50.6(6) . . . . ?
C10 C1 O1 Cd1 -128.7(3) 4_656 . . . ?
O1 C1 O2 Cd2 -17.7(6) . . . . ?
C10 C1 O2 Cd2 161.5(3) 4_656 . . . ?
O5 C2 O4 Cd2 92.4(5) . . . . ?
C3 C2 O4 Cd2 -87.6(5) . . . . ?
O5 C2 O4 Cd1 2.4(4) . . . . ?
C3 C2 O4 Cd1 -177.6(3) . . . . ?
O4 C2 O5 Cd1 -2.8(5) . . . . ?
C3 C2 O5 Cd1 177.3(3) . . . . ?
O3 C6 O6 Cd1 -166.0(6) 7_677 . . . ?
C7 C6 O6 Cd1 14.4(10) . . . . ?
O3 C6 O6 Cd1 -1.0(4) 7_677 . . 7_677 ?
C7 C6 O6 Cd1 179.4(3) . . . 7_677 ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.190

