# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1041927'
_audit_update_record             
;
2015-07-10 deposited with the CCDC.
2015-09-22 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         ?
_chemical_formula_sum            'C31 H24 Cd3 Cl2 N6 O9'
_chemical_formula_weight         1032.69

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.6829(17)
_cell_length_b                   19.023(4)
_cell_length_c                   20.511(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.13(3)
_cell_angle_gamma                90
_cell_volume                     3312.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7611
_cell_measurement_theta_min      2.993
_cell_measurement_theta_max      27.479

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    2.135
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.772
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31621
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7611
_reflns_number_gt                5714
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+8.5872P] 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         7587
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.28423(4) 0.27602(2) 0.09129(2) 0.03340(10) Uani 1 1 d . . . . .
Cd2 Cd 0.54288(4) 0.30154(2) 0.25273(2) 0.03736(11) Uani 1 1 d . . . . .
Cd3 Cd 1.18707(4) 0.76933(2) 0.06716(2) 0.04081(12) Uani 1 1 d . . . . .
Cl1 Cl 0.24921(15) 0.31090(7) 0.21017(7) 0.0414(3) Uani 1 1 d . . . . .
Cl2 Cl 0.52359(17) 0.26716(9) 0.37809(8) 0.0508(4) Uani 1 1 d . . . . .
O1 O 0.5606(4) 0.30837(17) 0.1346(2) 0.0387(8) Uani 1 1 d . . . . .
O2 O 0.3915(4) 0.38450(19) 0.07715(19) 0.0415(9) Uani 1 1 d . . . . .
O3 O 0.2798(4) 0.27348(19) -0.0248(2) 0.0430(9) Uani 1 1 d . . . . .
H3A H 0.2067 0.2462 -0.0440 0.052 Uiso 1 1 d R U . . .
H3C H 0.3679 0.2584 -0.0310 0.052 Uiso 1 1 d R U . . .
O4 O 0.0270(4) 0.2597(2) 0.05064(19) 0.0433(9) Uani 1 1 d . . . . .
O5 O 0.6334(4) 0.18747(18) 0.24150(19) 0.0381(8) Uani 1 1 d . . . . .
O6 O 0.8064(5) 0.2689(2) 0.2845(3) 0.0613(13) Uani 1 1 d . . . . .
O7 O 0.9553(4) -0.18964(18) 0.08425(19) 0.0392(8) Uani 1 1 d . . . . .
O8 O 1.1177(5) -0.1043(2) 0.0733(2) 0.0534(11) Uani 1 1 d . . . . .
O9 O -0.2091(5) 0.2132(2) 0.0406(2) 0.0506(10) Uani 1 1 d . . . . .
N1 N 1.0344(5) 0.5524(2) 0.0829(2) 0.0307(9) Uani 1 1 d . . . . .
N2 N 1.1557(5) 0.6525(2) 0.0761(2) 0.0339(9) Uani 1 1 d . . . . .
N3 N 1.2770(5) 0.0173(2) 0.2506(2) 0.0316(9) Uani 1 1 d . . . . .
N4 N 0.5945(5) 0.4187(2) 0.2570(2) 0.0341(9) Uani 1 1 d . . . . .
N5 N 0.4794(5) 0.0643(2) 0.0890(2) 0.0328(9) Uani 1 1 d . . . . .
N6 N 0.3485(5) 0.1621(2) 0.0969(2) 0.0339(9) Uani 1 1 d . . . . .
C1 C 0.5297(6) 0.3668(2) 0.1043(3) 0.0336(11) Uani 1 1 d . . . . .
C2 C 0.6621(6) 0.4156(2) 0.1004(3) 0.0322(11) Uani 1 1 d . . . . .
C3 C 0.6322(6) 0.4821(3) 0.0739(3) 0.0357(12) Uani 1 1 d . . . . .
H3 H 0.5283 0.4969 0.0602 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8182(6) 0.3943(3) 0.1218(3) 0.0388(12) Uani 1 1 d . . . . .
H4 H 0.8400 0.3498 0.1403 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9418(6) 0.4387(2) 0.1158(3) 0.0375(12) Uani 1 1 d . . . . .
H5 H 1.0457 0.4240 0.1298 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7532(6) 0.5276(3) 0.0673(3) 0.0359(12) Uani 1 1 d . . . . .
H6 H 0.7309 0.5720 0.0489 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9075(6) 0.5055(2) 0.0886(2) 0.0292(10) Uani 1 1 d . . . . .
C8 C 1.0197(6) 0.6222(2) 0.0746(3) 0.0361(12) Uani 1 1 d . . . . .
H8 H 0.9244 0.6462 0.0686 0.043 Uiso 1 1 calc R U . . .
C9 C 1.1919(6) 0.5376(3) 0.0918(3) 0.0435(13) Uani 1 1 d . . . . .
H9 H 1.2388 0.4936 0.0993 0.052 Uiso 1 1 calc R U . . .
C10 C 1.2653(6) 0.5989(3) 0.0875(3) 0.0402(13) Uani 1 1 d . . . . .
H10 H 1.3734 0.6045 0.0917 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7723(6) 0.2074(3) 0.2614(3) 0.0363(12) Uani 1 1 d . . . . .
C12 C 0.9053(6) 0.1571(3) 0.2593(3) 0.0342(11) Uani 1 1 d . . . . .
C13 C 1.0597(6) 0.1785(3) 0.2802(3) 0.0435(14) Uani 1 1 d . . . . .
H13 H 1.0819 0.2239 0.2961 0.052 Uiso 1 1 calc R U . . .
C14 C 0.8743(6) 0.0898(3) 0.2363(3) 0.0386(12) Uani 1 1 d . . . . .
H14 H 0.7704 0.0750 0.2226 0.046 Uiso 1 1 calc R U . . .
C15 C 0.9959(6) 0.0433(3) 0.2332(3) 0.0422(13) Uani 1 1 d . . . . .
H15 H 0.9734 -0.0022 0.2174 0.051 Uiso 1 1 calc R U . . .
C16 C 1.1827(6) 0.1320(3) 0.2776(3) 0.0446(14) Uani 1 1 d . . . . .
H16 H 1.2865 0.1466 0.2922 0.053 Uiso 1 1 calc R U . . .
C17 C 1.1512(6) 0.0649(3) 0.2537(3) 0.0332(11) Uani 1 1 d . . . . .
C18 C 0.7339(6) 0.4476(3) 0.2617(3) 0.0350(11) Uani 1 1 d . . . . .
H18 H 0.8284 0.4230 0.2723 0.042 Uiso 1 1 calc R U . . .
C19 C 1.4379(6) 0.0337(3) 0.2627(3) 0.0392(12) Uani 1 1 d . . . . .
H19 H 1.4839 0.0778 0.2718 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4877(6) 0.4718(3) 0.2418(3) 0.0388(12) Uani 1 1 d . . . . .
H20 H 0.3791 0.4664 0.2355 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9863(6) -0.1250(3) 0.0800(3) 0.0367(12) Uani 1 1 d . . . . .
C22 C 0.8563(6) -0.0739(2) 0.0833(3) 0.0318(11) Uani 1 1 d . . . . .
C23 C 0.8633(6) -0.0038(3) 0.0645(3) 0.0369(12) Uani 1 1 d . . . . .
H23 H 0.9529 0.0126 0.0514 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7224(7) -0.0964(3) 0.1040(3) 0.0455(14) Uani 1 1 d . . . . .
H24 H 0.7159 -0.1429 0.1171 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7397(6) 0.0416(3) 0.0651(3) 0.0377(12) Uani 1 1 d . . . . .
H25 H 0.7449 0.0880 0.0516 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5997(7) -0.0518(3) 0.1055(3) 0.0450(14) Uani 1 1 d . . . . .
H26 H 0.5111 -0.0680 0.1196 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6072(6) 0.0172(2) 0.0861(3) 0.0331(11) Uani 1 1 d . . . . .
C28 C 0.4862(6) 0.1353(3) 0.0922(3) 0.0366(12) Uani 1 1 d . . . . .
H28 H 0.5758 0.1617 0.0912 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3270(6) 0.0455(3) 0.0924(3) 0.0386(12) Uani 1 1 d . . . . .
H29 H 0.2870 0.0001 0.0918 0.046 Uiso 1 1 calc R U . . .
C30 C 0.2485(6) 0.1054(3) 0.0968(3) 0.0374(12) Uani 1 1 d . . . . .
H30 H 0.1431 0.1083 0.0994 0.045 Uiso 1 1 calc R U . . .
C31 C -0.0791(7) 0.2330(3) 0.0748(3) 0.0421(13) Uani 1 1 d . . . . .
H31 H -0.0612 0.2274 0.1209 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N6 2.234(4) . ?
Cd1 O4 2.236(4) . ?
Cd1 O2 2.307(3) . ?
Cd1 O3 2.374(4) . ?
Cd1 O1 2.456(4) . ?
Cd1 Cl1 2.6058(15) . ?
Cd2 N4 2.272(4) . ?
Cd2 O6 2.328(4) . ?
Cd2 O5 2.336(3) . ?
Cd2 O1 2.463(4) . ?
Cd2 Cl1 2.5220(15) . ?
Cd2 Cl2 2.6922(17) . ?
Cd3 N2 2.251(4) . ?
Cd3 O7 2.254(4) 1_565 ?
Cd3 O9 2.283(5) 3_665 ?
Cd3 O8 2.488(4) 1_565 ?
Cd3 Cl2 2.5277(17) 2_755 ?
Cd3 C21 2.709(5) 1_565 ?
Cd3 O4 2.777(4) 3_665 ?
Cd3 C31 2.866(6) 3_665 ?
Cl2 Cd3 2.5277(17) 2_745 ?
O1 C1 1.275(6) . ?
O2 C1 1.258(6) . ?
O3 H3A 0.8500 . ?
O3 H3C 0.8500 . ?
O4 C31 1.243(7) . ?
O4 Cd3 2.777(4) 3_665 ?
O5 C11 1.248(6) . ?
O6 C11 1.273(6) . ?
O7 C21 1.266(6) . ?
O7 Cd3 2.254(4) 1_545 ?
O8 C21 1.241(6) . ?
O8 Cd3 2.488(4) 1_545 ?
O9 C31 1.255(7) . ?
O9 Cd3 2.283(5) 3_665 ?
N1 C8 1.342(6) . ?
N1 C9 1.371(7) . ?
N1 C7 1.442(6) . ?
N2 C8 1.308(6) . ?
N2 C10 1.381(6) . ?
N3 C18 1.350(6) 2_745 ?
N3 C19 1.402(6) . ?
N3 C17 1.429(6) . ?
N4 C18 1.314(7) . ?
N4 C20 1.362(7) . ?
N5 C28 1.352(6) . ?
N5 C29 1.388(6) . ?
N5 C27 1.438(6) . ?
N6 C28 1.322(6) . ?
N6 C30 1.386(6) . ?
C1 C2 1.493(7) . ?
C2 C3 1.379(7) . ?
C2 C4 1.395(7) . ?
C3 C6 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(7) . ?
C4 H4 0.9300 . ?
C5 C7 1.395(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(7) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.341(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.507(7) . ?
C12 C14 1.373(7) . ?
C12 C13 1.380(7) . ?
C13 C16 1.395(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(7) . ?
C14 H14 0.9300 . ?
C15 C17 1.387(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(7) . ?
C16 H16 0.9300 . ?
C18 N3 1.350(6) 2_755 ?
C18 H18 0.9300 . ?
C19 C20 1.356(7) 2_745 ?
C19 H19 0.9300 . ?
C20 C19 1.356(7) 2_755 ?
C20 H20 0.9300 . ?
C21 C22 1.503(7) . ?
C21 Cd3 2.709(5) 1_545 ?
C22 C24 1.386(7) . ?
C22 C23 1.391(7) . ?
C23 C25 1.380(7) . ?
C23 H23 0.9300 . ?
C24 C26 1.368(8) . ?
C24 H24 0.9300 . ?
C25 C27 1.390(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(7) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.339(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 Cd3 2.867(6) 3_665 ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cd1 O4 95.95(15) . . ?
N6 Cd1 O2 140.41(15) . . ?
O4 Cd1 O2 118.39(14) . . ?
N6 Cd1 O3 89.01(15) . . ?
O4 Cd1 O3 79.57(14) . . ?
O2 Cd1 O3 79.28(13) . . ?
N6 Cd1 O1 90.57(13) . . ?
O4 Cd1 O1 173.47(13) . . ?
O2 Cd1 O1 55.38(12) . . ?
O3 Cd1 O1 100.18(13) . . ?
N6 Cd1 Cl1 106.03(12) . . ?
O4 Cd1 Cl1 94.61(11) . . ?
O2 Cd1 Cl1 91.11(11) . . ?
O3 Cd1 Cl1 164.44(10) . . ?
O1 Cd1 Cl1 83.95(10) . . ?
N4 Cd2 O6 94.41(14) . . ?
N4 Cd2 O5 147.94(14) . . ?
O6 Cd2 O5 56.51(13) . . ?
N4 Cd2 O1 86.16(13) . . ?
O6 Cd2 O1 91.61(17) . . ?
O5 Cd2 O1 81.96(12) . . ?
N4 Cd2 Cl1 96.94(11) . . ?
O6 Cd2 Cl1 168.10(10) . . ?
O5 Cd2 Cl1 111.61(9) . . ?
O1 Cd2 Cl1 85.61(10) . . ?
N4 Cd2 Cl2 104.68(11) . . ?
O6 Cd2 Cl2 85.59(14) . . ?
O5 Cd2 Cl2 87.61(10) . . ?
O1 Cd2 Cl2 168.97(8) . . ?
Cl1 Cd2 Cl2 94.96(5) . . ?
N2 Cd3 O7 101.65(14) . 1_565 ?
N2 Cd3 O9 104.98(15) . 3_665 ?
O7 Cd3 O9 111.07(15) 1_565 3_665 ?
N2 Cd3 O8 156.21(15) . 1_565 ?
O7 Cd3 O8 54.82(13) 1_565 1_565 ?
O9 Cd3 O8 88.79(15) 3_665 1_565 ?
N2 Cd3 Cl2 94.24(12) . 2_755 ?
O7 Cd3 Cl2 140.65(10) 1_565 2_755 ?
O9 Cd3 Cl2 98.91(11) 3_665 2_755 ?
O8 Cd3 Cl2 102.82(10) 1_565 2_755 ?
N2 Cd3 C21 129.28(16) . 1_565 ?
O7 Cd3 C21 27.64(14) 1_565 1_565 ?
O9 Cd3 C21 99.95(16) 3_665 1_565 ?
O8 Cd3 C21 27.21(14) 1_565 1_565 ?
Cl2 Cd3 C21 124.65(12) 2_755 1_565 ?
N2 Cd3 O4 78.70(14) . 3_665 ?
O7 Cd3 O4 75.39(13) 1_565 3_665 ?
O9 Cd3 O4 50.45(13) 3_665 3_665 ?
O8 Cd3 O4 96.39(14) 1_565 3_665 ?
Cl2 Cd3 O4 143.56(9) 2_755 3_665 ?
C21 Cd3 O4 84.58(14) 1_565 3_665 ?
N2 Cd3 C31 92.75(15) . 3_665 ?
O7 Cd3 C31 92.94(15) 1_565 3_665 ?
O9 Cd3 C31 25.08(15) 3_665 3_665 ?
O8 Cd3 C31 92.03(15) 1_565 3_665 ?
Cl2 Cd3 C31 122.24(12) 2_755 3_665 ?
C21 Cd3 C31 91.75(16) 1_565 3_665 ?
O4 Cd3 C31 25.39(13) 3_665 3_665 ?
Cd2 Cl1 Cd1 89.86(5) . . ?
Cd3 Cl2 Cd2 99.49(6) 2_745 . ?
C1 O1 Cd1 87.3(3) . . ?
C1 O1 Cd2 118.4(3) . . ?
Cd1 O1 Cd2 94.86(12) . . ?
C1 O2 Cd1 94.5(3) . . ?
Cd1 O3 H3A 109.3 . . ?
Cd1 O3 H3C 109.3 . . ?
H3A O3 H3C 109.5 . . ?
C31 O4 Cd1 132.4(4) . . ?
C31 O4 Cd3 81.3(3) . 3_665 ?
Cd1 O4 Cd3 141.79(17) . 3_665 ?
C11 O5 Cd2 90.5(3) . . ?
C11 O6 Cd2 90.2(3) . . ?
C21 O7 Cd3 96.6(3) . 1_545 ?
C21 O8 Cd3 86.4(3) . 1_545 ?
C31 O9 Cd3 104.4(4) . 3_665 ?
C8 N1 C9 106.6(4) . . ?
C8 N1 C7 124.7(4) . . ?
C9 N1 C7 128.4(4) . . ?
C8 N2 C10 105.3(4) . . ?
C8 N2 Cd3 123.9(3) . . ?
C10 N2 Cd3 130.7(3) . . ?
C18 N3 C19 106.2(4) 2_745 . ?
C18 N3 C17 127.3(4) 2_745 . ?
C19 N3 C17 126.4(4) . . ?
C18 N4 C20 106.2(4) . . ?
C18 N4 Cd2 125.7(3) . . ?
C20 N4 Cd2 126.8(3) . . ?
C28 N5 C29 106.7(4) . . ?
C28 N5 C27 126.8(4) . . ?
C29 N5 C27 126.4(4) . . ?
C28 N6 C30 105.9(4) . . ?
C28 N6 Cd1 126.2(3) . . ?
C30 N6 Cd1 127.3(3) . . ?
O2 C1 O1 122.2(5) . . ?
O2 C1 C2 118.9(4) . . ?
O1 C1 C2 118.9(5) . . ?
C3 C2 C4 118.8(5) . . ?
C3 C2 C1 120.6(5) . . ?
C4 C2 C1 120.7(4) . . ?
C2 C3 C6 121.7(5) . . ?
C2 C3 H3 119.1 . . ?
C6 C3 H3 119.1 . . ?
C5 C4 C2 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C2 C4 H4 119.6 . . ?
C4 C5 C7 119.0(5) . . ?
C4 C5 H5 120.5 . . ?
C7 C5 H5 120.5 . . ?
C7 C6 C3 118.8(5) . . ?
C7 C6 H6 120.6 . . ?
C3 C6 H6 120.6 . . ?
C6 C7 C5 120.9(5) . . ?
C6 C7 N1 119.5(4) . . ?
C5 C7 N1 119.6(4) . . ?
N2 C8 N1 111.9(4) . . ?
N2 C8 H8 124.1 . . ?
N1 C8 H8 124.1 . . ?
C10 C9 N1 106.7(5) . . ?
C10 C9 H9 126.7 . . ?
N1 C9 H9 126.7 . . ?
C9 C10 N2 109.5(5) . . ?
C9 C10 H10 125.3 . . ?
N2 C10 H10 125.3 . . ?
O5 C11 O6 122.3(5) . . ?
O5 C11 C12 119.5(5) . . ?
O6 C11 C12 118.3(5) . . ?
C14 C12 C13 119.3(5) . . ?
C14 C12 C11 120.4(5) . . ?
C13 C12 C11 120.3(5) . . ?
C12 C13 C16 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C16 C13 H13 119.9 . . ?
C12 C14 C15 120.9(5) . . ?
C12 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C17 C15 C14 119.9(5) . . ?
C17 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C13 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C13 C16 H16 119.8 . . ?
C16 C17 C15 119.4(5) . . ?
C16 C17 N3 120.4(5) . . ?
C15 C17 N3 120.2(5) . . ?
N4 C18 N3 111.7(4) . 2_755 ?
N4 C18 H18 124.2 . . ?
N3 C18 H18 124.2 2_755 . ?
C20 C19 N3 105.4(5) 2_745 . ?
C20 C19 H19 127.3 2_745 . ?
N3 C19 H19 127.3 . . ?
C19 C20 N4 110.4(5) 2_755 . ?
C19 C20 H20 124.8 2_755 . ?
N4 C20 H20 124.8 . . ?
O8 C21 O7 122.0(5) . . ?
O8 C21 C22 121.1(5) . . ?
O7 C21 C22 116.9(5) . . ?
O8 C21 Cd3 66.4(3) . 1_545 ?
O7 C21 Cd3 55.7(3) . 1_545 ?
C22 C21 Cd3 171.7(4) . 1_545 ?
C24 C22 C23 117.9(5) . . ?
C24 C22 C21 120.0(4) . . ?
C23 C22 C21 122.0(5) . . ?
C25 C23 C22 121.2(5) . . ?
C25 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C26 C24 C22 121.5(5) . . ?
C26 C24 H24 119.3 . . ?
C22 C24 H24 119.3 . . ?
C23 C25 C27 119.3(4) . . ?
C23 C25 H25 120.4 . . ?
C27 C25 H25 120.4 . . ?
C24 C26 C27 120.0(5) . . ?
C24 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C25 120.0(5) . . ?
C26 C27 N5 119.9(5) . . ?
C25 C27 N5 120.0(4) . . ?
N6 C28 N5 111.0(4) . . ?
N6 C28 H28 124.5 . . ?
N5 C28 H28 124.5 . . ?
C30 C29 N5 106.8(4) . . ?
C30 C29 H29 126.6 . . ?
N5 C29 H29 126.6 . . ?
C29 C30 N6 109.6(5) . . ?
C29 C30 H30 125.2 . . ?
N6 C30 H30 125.2 . . ?
O4 C31 O9 123.6(6) . . ?
O4 C31 Cd3 73.3(3) . 3_665 ?
O9 C31 Cd3 50.5(3) . 3_665 ?
O4 C31 H31 118.2 . . ?
O9 C31 H31 118.2 . . ?
Cd3 C31 H31 168.2 3_665 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C29 H29 O8 0.93 2.45 3.359(6) 164.6 1_455
C28 H28 O9 0.93 2.52 3.390(7) 156.3 1_655
C25 H25 O9 0.93 2.43 3.347(6) 167.6 1_655
C19 H19 O5 0.93 2.60 3.454(6) 152.8 1_655
C9 H9 O2 0.93 2.55 3.434(7) 158.1 1_655
C8 H8 O3 0.93 2.37 3.261(6) 160.1 3_665
O3 H3C Cl2 0.85 2.57 3.289(4) 143.0 4_565
O3 H3A O7 0.85 1.82 2.674(5) 178.0 3_655

_refine_diff_density_max         1.797
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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 1041928'
_audit_update_record             
;
2015-07-10 deposited with the CCDC.
2015-09-22 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         ?
_chemical_formula_sum            'C30 H40 Cd1.50 N6 O15.50'
_chemical_formula_weight         901.28

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   24.030(5)
_cell_length_b                   14.256(3)
_cell_length_c                   20.680(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7084(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8129
_cell_measurement_theta_min      3.023
_cell_measurement_theta_max      27.473

_exptl_crystal_description       platelate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    0.989
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.893
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60111
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8129
_reflns_number_gt                5736
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+3.0665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8129
_refine_ls_number_parameters     537
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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 0.32342(2) 0.60450(2) 0.26717(2) 0.02850(4) Uani 1 1 d . . . . .
Cd2 Cd 1.0000 0.61421(2) 0.2500 0.02670(6) Uani 1 2 d S T P . .
N1 N 0.35357(8) 0.62010(15) 0.37062(9) 0.0325(5) Uani 1 1 d . . . . .
N5 N 0.96624(8) 0.61560(15) 0.14630(9) 0.0345(5) Uani 1 1 d . . . . .
N3 N 0.29960(8) 0.60024(15) 0.16105(9) 0.0340(5) Uani 1 1 d . . . . .
N4 N 0.25579(8) 0.60602(15) 0.06697(9) 0.0308(5) Uani 1 1 d . . . . .
C8 C 0.48790(10) 0.6003(2) 0.60969(12) 0.0409(7) Uani 1 1 d . . . . .
H8A H 0.4827 0.5877 0.6534 0.049 Uiso 1 1 calc R U . . .
N6 N 0.92267(7) 0.62167(15) 0.05261(9) 0.0306(5) Uani 1 1 d . . . . .
C14 C 0.21197(9) 0.61451(17) 0.02037(11) 0.0283(6) Uani 1 1 d . . . . .
C24 C 0.87982(9) 0.62608(17) 0.00465(11) 0.0293(6) Uani 1 1 d . . . . .
C13 C 0.31184(10) 0.5981(2) 0.05387(12) 0.0383(7) Uani 1 1 d . . . . .
H13A H 0.3285 0.5955 0.0133 0.046 Uiso 1 1 calc R U . . .
C2 C 0.31877(10) 0.6206(2) 0.42273(13) 0.0405(7) Uani 1 1 d . . . . .
H2A H 0.2801 0.6218 0.4201 0.049 Uiso 1 1 calc R U . . .
C9 C 0.54116(9) 0.62015(17) 0.58705(11) 0.0287(6) Uani 1 1 d . . . . .
C26 C 0.82864(10) 0.66633(19) 0.01793(12) 0.0345(6) Uani 1 1 d . . . . .
H26A H 0.8214 0.6913 0.0586 0.041 Uiso 1 1 calc R U . . .
C30 C 0.75514(9) 0.64009(16) -0.14356(11) 0.0270(5) Uani 1 1 d . . . . .
C4 C 0.44986(9) 0.61873(17) 0.50348(11) 0.0295(6) Uani 1 1 d . . . . .
C12 C 0.33763(10) 0.5948(2) 0.11169(13) 0.0398(7) Uani 1 1 d . . . . .
H12A H 0.3759 0.5896 0.1174 0.048 Uiso 1 1 calc R U . . .
C29 C 0.79882(9) 0.63397(16) -0.09143(11) 0.0268(5) Uani 1 1 d . . . . .
C21 C 0.91767(10) 0.62210(18) 0.11758(11) 0.0328(6) Uani 1 1 d . . . . .
H21A H 0.8839 0.6265 0.1394 0.039 Uiso 1 1 calc R U . . .
C17 C 0.18023(11) 0.5989(2) -0.08885(13) 0.0451(7) Uani 1 1 d . . . . .
H17A H 0.1877 0.5839 -0.1318 0.054 Uiso 1 1 calc R U . . .
C27 C 0.85036(10) 0.5950(2) -0.10399(12) 0.0407(7) Uani 1 1 d . . . . .
H27A H 0.8581 0.5720 -0.1451 0.049 Uiso 1 1 calc R U . . .
C10 C 0.59088(10) 0.62276(17) 0.63220(11) 0.0295(6) Uani 1 1 d . . . . .
C19 C 0.12714(9) 0.62842(17) -0.07125(11) 0.0294(6) Uani 1 1 d . . . . .
C20 C 0.07985(9) 0.63491(18) -0.11965(11) 0.0311(6) Uani 1 1 d . . . . .
C6 C 0.44245(10) 0.5989(2) 0.56861(12) 0.0415(7) Uani 1 1 d . . . . .
H6A H 0.4072 0.5847 0.5845 0.050 Uiso 1 1 calc R U . . .
N2 N 0.40328(7) 0.61798(15) 0.46068(9) 0.0303(5) Uani 1 1 d . . . . .
C3 C 0.34775(9) 0.6189(2) 0.47856(12) 0.0388(7) Uani 1 1 d . . . . .
H3A H 0.3334 0.6185 0.5203 0.047 Uiso 1 1 calc R U . . .
C11 C 0.25056(10) 0.60731(18) 0.13197(11) 0.0330(6) Uani 1 1 d . . . . .
H11A H 0.2168 0.6125 0.1537 0.040 Uiso 1 1 calc R U . . .
C5 C 0.50249(10) 0.6393(2) 0.47993(12) 0.0404(7) Uani 1 1 d . . . . .
H5A H 0.5075 0.6529 0.4363 0.048 Uiso 1 1 calc R U . . .
C1 C 0.40438(10) 0.61822(18) 0.39493(11) 0.0328(6) Uani 1 1 d . . . . .
H1A H 0.4367 0.6172 0.3703 0.039 Uiso 1 1 calc R U . . .
C28 C 0.78825(9) 0.66913(19) -0.02993(12) 0.0335(6) Uani 1 1 d . . . . .
H28A H 0.7536 0.6949 -0.0208 0.040 Uiso 1 1 calc R U . . .
C22 C 1.00420(11) 0.6118(2) 0.09734(13) 0.0513(9) Uani 1 1 d . . . . .
H22A H 1.0425 0.6077 0.1031 0.062 Uiso 1 1 calc R U . . .
C16 C 0.15989(10) 0.6464(2) 0.03832(13) 0.0397(7) Uani 1 1 d . . . . .
H16A H 0.1530 0.6637 0.0809 0.048 Uiso 1 1 calc R U . . .
C25 C 0.89066(10) 0.5899(2) -0.05605(13) 0.0433(7) Uani 1 1 d . . . . .
H25A H 0.9249 0.5622 -0.0648 0.052 Uiso 1 1 calc R U . . .
C23 C 0.97861(10) 0.6149(2) 0.03955(13) 0.0508(9) Uani 1 1 d . . . . .
H23A H 0.9953 0.6129 -0.0010 0.061 Uiso 1 1 calc R U . . .
C7 C 0.54762(9) 0.63933(19) 0.52192(12) 0.0361(7) Uani 1 1 d . . . . .
H7A H 0.5829 0.6525 0.5059 0.043 Uiso 1 1 calc R U . . .
C15 C 0.22200(10) 0.5915(2) -0.04317(13) 0.0478(8) Uani 1 1 d . . . . .
H15A H 0.2572 0.5709 -0.0555 0.057 Uiso 1 1 calc R U . . .
C18 C 0.11796(10) 0.6523(2) -0.00750(12) 0.0367(7) Uani 1 1 d . . . . .
H18A H 0.0829 0.6729 0.0050 0.044 Uiso 1 1 calc R U . . .
O1 O 0.77058(6) 0.62645(13) -0.20166(8) 0.0345(4) Uani 1 1 d . . . . .
O2 O 0.70637(7) 0.66007(14) -0.12774(8) 0.0425(5) Uani 1 1 d . . . . .
O3 O 0.09049(6) 0.61981(13) -0.17898(8) 0.0345(4) Uani 1 1 d . . . . .
O4 O 0.03310(7) 0.65518(18) -0.09864(9) 0.0626(7) Uani 1 1 d . . . . .
O5 O 0.58042(7) 0.62432(12) 0.69267(8) 0.0358(4) Uani 1 1 d . . . . .
O6 O 0.63837(7) 0.62183(14) 0.60865(9) 0.0441(5) Uani 1 1 d . . . . .
O1W O 0.45770(11) 0.7419(2) 0.16084(15) 0.1027(10) Uani 1 1 d D . . . .
H1WA H 0.4296(6) 0.764(2) 0.1798(11) 0.154 Uiso 1 1 d D U . . .
H1WB H 0.4766(6) 0.7886(11) 0.1464(9) 0.154 Uiso 1 1 d D U . . .
O2W O 0.65470(7) 0.73052(14) 0.76552(9) 0.0431(5) Uani 1 1 d D . . . .
H2WA H 0.6660(8) 0.7029(16) 0.7971(6) 0.065 Uiso 1 1 d D U . . .
H2WB H 0.6370(8) 0.7036(16) 0.7395(7) 0.065 Uiso 1 1 d D U . . .
O3W O 0.16107(7) 0.49969(13) 0.26256(9) 0.0386(5) Uani 1 1 d D . . . .
H3WA H 0.1795(7) 0.4641(14) 0.2391(8) 0.058 Uiso 1 1 d D U . . .
H3WB H 0.1397(6) 0.4668(14) 0.2847(8) 0.058 Uiso 1 1 d D U . . .
O4W O 0.5000 0.6432(3) 0.2500 0.120(2) Uani 1 2 d DS T P . .
H4WA H 0.5024(18) 0.6835(12) 0.2202(8) 0.180 Uiso 1 1 d D U . . .
O5W O 0.23119(7) 0.64878(14) 0.29740(10) 0.0449(5) Uani 1 1 d D . . . .
H5WA H 0.2152(12) 0.6990(10) 0.2820(15) 0.067 Uiso 1 1 d D U . . .
H5WB H 0.2086(8) 0.6062(9) 0.2936(15) 0.067 Uiso 1 1 d D U . . .
O6W O 1.0000 0.4545(2) 0.2500 0.0706(9) Uani 1 2 d DS T P . .
H6WA H 1.0235(8) 0.4279(18) 0.2706(12) 0.106 Uiso 1 1 d D U . . .
O7W O 0.40788(7) 0.53635(14) 0.23832(9) 0.0465(5) Uani 1 1 d D . . . .
H7WA H 0.4356(6) 0.5686(10) 0.2392(13) 0.070 Uiso 1 1 d D U . . .
H7WB H 0.4111(10) 0.4887(9) 0.2603(10) 0.070 Uiso 1 1 d D U . . .
O8W O 1.08975(7) 0.62046(12) 0.20592(9) 0.0373(5) Uani 1 1 d D . . . .
H8WA H 1.1094(8) 0.5784(9) 0.2233(11) 0.056 Uiso 1 1 d D U . . .
H8WB H 1.1074(8) 0.6706(8) 0.2099(13) 0.056 Uiso 1 1 d D U . . .
O9W O 0.29072(7) 0.45876(12) 0.29945(8) 0.0357(4) Uani 1 1 d D . . . .
H9WA H 0.2778(8) 0.4243(14) 0.2709(7) 0.054 Uiso 1 1 d D U . . .
H9WB H 0.3106(7) 0.4305(15) 0.3248(7) 0.054 Uiso 1 1 d D U . . .
O10W O 0.35482(8) 0.75638(13) 0.24275(9) 0.0448(5) Uani 1 1 d D . . . .
H10A H 0.3245(5) 0.7813(17) 0.2344(10) 0.067 Uiso 1 1 d D U . . .
H10B H 0.3715(6) 0.7831(16) 0.2713(8) 0.067 Uiso 1 1 d D U . . .
O11W O 1.0000 0.77312(19) 0.2500 0.0522(8) Uani 1 2 d DS T P . .
H11W H 1.0211(8) 0.8085(14) 0.2681(12) 0.078 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.269(2) . ?
Cd1 N1 2.269(2) . ?
Cd1 O9W 2.3195(18) . ?
Cd1 O7W 2.3279(19) . ?
Cd1 O10W 2.348(2) . ?
Cd1 O5W 2.3877(18) . ?
Cd2 O11W 2.265(3) . ?
Cd2 O6W 2.276(3) . ?
Cd2 N5 2.293(2) 3_755 ?
Cd2 N5 2.293(2) . ?
Cd2 O8W 2.3431(17) 3_755 ?
Cd2 O8W 2.3431(17) . ?
N1 C1 1.321(3) . ?
N1 C2 1.364(3) . ?
N5 C21 1.313(3) . ?
N5 C22 1.364(3) . ?
N3 C11 1.327(3) . ?
N3 C12 1.372(3) . ?
N4 C11 1.350(3) . ?
N4 C13 1.378(3) . ?
N4 C14 1.433(3) . ?
C8 C6 1.384(3) . ?
C8 C9 1.392(3) . ?
C8 H8A 0.9300 . ?
N6 C21 1.349(3) . ?
N6 C23 1.374(3) . ?
N6 C24 1.431(3) . ?
C14 C15 1.376(3) . ?
C14 C16 1.382(3) . ?
C24 C25 1.382(4) . ?
C24 C26 1.385(3) . ?
C13 C12 1.348(4) . ?
C13 H13A 0.9300 . ?
C2 C3 1.349(4) . ?
C2 H2A 0.9300 . ?
C9 C7 1.383(3) . ?
C9 C10 1.517(3) . ?
C26 C28 1.387(3) . ?
C26 H26A 0.9300 . ?
C30 O2 1.250(3) . ?
C30 O1 1.272(3) . ?
C30 C29 1.507(3) . ?
C4 C5 1.386(3) . ?
C4 C6 1.388(3) . ?
C4 N2 1.427(3) . ?
C12 H12A 0.9300 . ?
C29 C27 1.382(3) . ?
C29 C28 1.390(3) . ?
C21 H21A 0.9300 . ?
C17 C15 1.382(4) . ?
C17 C19 1.392(3) . ?
C17 H17A 0.9300 . ?
C27 C25 1.388(3) . ?
C27 H27A 0.9300 . ?
C10 O6 1.241(3) . ?
C10 O5 1.276(3) . ?
C19 C18 1.379(3) . ?
C19 C20 1.517(3) . ?
C20 O4 1.239(3) . ?
C20 O3 1.272(3) . ?
C6 H6A 0.9300 . ?
N2 C1 1.360(3) . ?
N2 C3 1.385(3) . ?
C3 H3A 0.9300 . ?
C11 H11A 0.9300 . ?
C5 C7 1.389(3) . ?
C5 H5A 0.9300 . ?
C1 H1A 0.9300 . ?
C28 H28A 0.9300 . ?
C22 C23 1.345(4) . ?
C22 H22A 0.9300 . ?
C16 C18 1.386(3) . ?
C16 H16A 0.9300 . ?
C25 H25A 0.9300 . ?
C23 H23A 0.9300 . ?
C7 H7A 0.9300 . ?
C15 H15A 0.9300 . ?
C18 H18A 0.9300 . ?
O1W H1WA 0.843(15) . ?
O1W H1WB 0.859(13) . ?
O2W H2WA 0.810(13) . ?
O2W H2WB 0.785(14) . ?
O3W H3WA 0.831(14) . ?
O3W H3WB 0.832(14) . ?
O4W H4WA 0.844(13) . ?
O5W H5WA 0.87(2) . ?
O5W H5WB 0.818(13) . ?
O6W H6WA 0.803(16) . ?
O7W H7WA 0.809(13) . ?
O7W H7WB 0.821(13) . ?
O8W H8WA 0.844(14) . ?
O8W H8WB 0.836(13) . ?
O9W H9WA 0.828(13) . ?
O9W H9WB 0.815(13) . ?
O10W H10A 0.830(13) . ?
O10W H10B 0.810(14) . ?
O11W H11W 0.808(15) . ?

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
N3 Cd1 N1 174.22(7) . . ?
N3 Cd1 O9W 99.72(7) . . ?
N1 Cd1 O9W 85.68(7) . . ?
N3 Cd1 O7W 87.76(7) . . ?
N1 Cd1 O7W 90.24(7) . . ?
O9W Cd1 O7W 89.73(7) . . ?
N3 Cd1 O10W 84.13(7) . . ?
N1 Cd1 O10W 90.56(7) . . ?
O9W Cd1 O10W 175.45(6) . . ?
O7W Cd1 O10W 92.84(7) . . ?
N3 Cd1 O5W 91.49(7) . . ?
N1 Cd1 O5W 91.36(7) . . ?
O9W Cd1 O5W 81.20(6) . . ?
O7W Cd1 O5W 170.65(7) . . ?
O10W Cd1 O5W 96.36(7) . . ?
O11W Cd2 O6W 180.0 . . ?
O11W Cd2 N5 89.51(6) . 3_755 ?
O6W Cd2 N5 90.49(6) . 3_755 ?
O11W Cd2 N5 89.51(6) . . ?
O6W Cd2 N5 90.49(6) . . ?
N5 Cd2 N5 179.02(11) 3_755 . ?
O11W Cd2 O8W 87.82(4) . 3_755 ?
O6W Cd2 O8W 92.18(4) . 3_755 ?
N5 Cd2 O8W 87.80(7) 3_755 3_755 ?
N5 Cd2 O8W 92.17(7) . 3_755 ?
O11W Cd2 O8W 87.82(4) . . ?
O6W Cd2 O8W 92.18(4) . . ?
N5 Cd2 O8W 92.16(7) 3_755 . ?
N5 Cd2 O8W 87.80(7) . . ?
O8W Cd2 O8W 175.64(9) 3_755 . ?
C1 N1 C2 105.4(2) . . ?
C1 N1 Cd1 130.69(16) . . ?
C2 N1 Cd1 123.32(16) . . ?
C21 N5 C22 105.2(2) . . ?
C21 N5 Cd2 137.59(16) . . ?
C22 N5 Cd2 117.22(16) . . ?
C11 N3 C12 105.0(2) . . ?
C11 N3 Cd1 131.34(16) . . ?
C12 N3 Cd1 123.57(16) . . ?
C11 N4 C13 106.72(19) . . ?
C11 N4 C14 126.9(2) . . ?
C13 N4 C14 126.4(2) . . ?
C6 C8 C9 121.5(2) . . ?
C6 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C21 N6 C23 106.45(19) . . ?
C21 N6 C24 128.75(19) . . ?
C23 N6 C24 124.8(2) . . ?
C15 C14 C16 119.6(2) . . ?
C15 C14 N4 119.6(2) . . ?
C16 C14 N4 120.8(2) . . ?
C25 C24 C26 120.1(2) . . ?
C25 C24 N6 118.5(2) . . ?
C26 C24 N6 121.3(2) . . ?
C12 C13 N4 106.1(2) . . ?
C12 C13 H13A 126.9 . . ?
N4 C13 H13A 126.9 . . ?
C3 C2 N1 111.1(2) . . ?
C3 C2 H2A 124.5 . . ?
N1 C2 H2A 124.5 . . ?
C7 C9 C8 118.1(2) . . ?
C7 C9 C10 120.4(2) . . ?
C8 C9 C10 121.5(2) . . ?
C24 C26 C28 119.5(2) . . ?
C24 C26 H26A 120.3 . . ?
C28 C26 H26A 120.3 . . ?
O2 C30 O1 123.7(2) . . ?
O2 C30 C29 118.6(2) . . ?
O1 C30 C29 117.63(19) . . ?
C5 C4 C6 120.1(2) . . ?
C5 C4 N2 119.9(2) . . ?
C6 C4 N2 120.0(2) . . ?
C13 C12 N3 110.6(2) . . ?
C13 C12 H12A 124.7 . . ?
N3 C12 H12A 124.7 . . ?
C27 C29 C28 118.7(2) . . ?
C27 C29 C30 120.9(2) . . ?
C28 C29 C30 120.4(2) . . ?
N5 C21 N6 111.8(2) . . ?
N5 C21 H21A 124.1 . . ?
N6 C21 H21A 124.1 . . ?
C15 C17 C19 120.6(2) . . ?
C15 C17 H17A 119.7 . . ?
C19 C17 H17A 119.7 . . ?
C29 C27 C25 120.8(2) . . ?
C29 C27 H27A 119.6 . . ?
C25 C27 H27A 119.6 . . ?
O6 C10 O5 124.5(2) . . ?
O6 C10 C9 118.9(2) . . ?
O5 C10 C9 116.7(2) . . ?
C18 C19 C17 118.1(2) . . ?
C18 C19 C20 119.7(2) . . ?
C17 C19 C20 122.2(2) . . ?
O4 C20 O3 124.1(2) . . ?
O4 C20 C19 117.5(2) . . ?
O3 C20 C19 118.4(2) . . ?
C8 C6 C4 119.4(2) . . ?
C8 C6 H6A 120.3 . . ?
C4 C6 H6A 120.3 . . ?
C1 N2 C3 106.60(19) . . ?
C1 N2 C4 127.2(2) . . ?
C3 N2 C4 126.2(2) . . ?
C2 C3 N2 105.6(2) . . ?
C2 C3 H3A 127.2 . . ?
N2 C3 H3A 127.2 . . ?
N3 C11 N4 111.6(2) . . ?
N3 C11 H11A 124.2 . . ?
N4 C11 H11A 124.2 . . ?
C4 C5 C7 119.5(2) . . ?
C4 C5 H5A 120.2 . . ?
C7 C5 H5A 120.2 . . ?
N1 C1 N2 111.3(2) . . ?
N1 C1 H1A 124.4 . . ?
N2 C1 H1A 124.4 . . ?
C26 C28 C29 121.0(2) . . ?
C26 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C23 C22 N5 110.6(2) . . ?
C23 C22 H22A 124.7 . . ?
N5 C22 H22A 124.7 . . ?
C14 C16 C18 119.7(2) . . ?
C14 C16 H16A 120.2 . . ?
C18 C16 H16A 120.2 . . ?
C24 C25 C27 119.9(2) . . ?
C24 C25 H25A 120.1 . . ?
C27 C25 H25A 120.1 . . ?
C22 C23 N6 106.0(2) . . ?
C22 C23 H23A 127.0 . . ?
N6 C23 H23A 127.0 . . ?
C9 C7 C5 121.4(2) . . ?
C9 C7 H7A 119.3 . . ?
C5 C7 H7A 119.3 . . ?
C14 C15 C17 120.5(2) . . ?
C14 C15 H15A 119.8 . . ?
C17 C15 H15A 119.8 . . ?
C19 C18 C16 121.5(2) . . ?
C19 C18 H18A 119.3 . . ?
C16 C18 H18A 119.3 . . ?
H1WA O1W H1WB 107(2) . . ?
H2WA O2W H2WB 120(2) . . ?
H3WA O3W H3WB 107.9(18) . . ?
Cd1 O5W H5WA 122.0(19) . . ?
Cd1 O5W H5WB 113.2(15) . . ?
H5WA O5W H5WB 106(2) . . ?
Cd2 O6W H6WA 118(2) . . ?
Cd1 O7W H7WA 118.3(14) . . ?
Cd1 O7W H7WB 106.6(17) . . ?
H7WA O7W H7WB 112(2) . . ?
Cd2 O8W H8WA 108.8(15) . . ?
Cd2 O8W H8WB 117.5(16) . . ?
H8WA O8W H8WB 106.4(17) . . ?
Cd1 O9W H9WA 116.9(13) . . ?
Cd1 O9W H9WB 115.4(15) . . ?
H9WA O9W H9WB 112.6(18) . . ?
Cd1 O10W H10A 99.1(17) . . ?
Cd1 O10W H10B 115.9(16) . . ?
H10A O10W H10B 113(2) . . ?
Cd2 O11W H11W 128.7(17) . . ?

_refine_diff_density_max         0.674
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.097

