# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_CP3
_database_code_depnum_ccdc_archive 'CCDC 1540576'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-07-19 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            'C38 H38 Cd2 N14 O11'
_chemical_formula_weight         1091.62

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

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

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

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

_cell_length_a                   10.2875(18)
_cell_length_b                   11.4771(18)
_cell_length_c                   11.7608(17)
_cell_angle_alpha                110.226(9)
_cell_angle_beta                 94.949(9)
_cell_angle_gamma                109.795(9)
_cell_volume                     1193.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    348
_cell_measurement_theta_min      2.787
_cell_measurement_theta_max      28.368

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.960
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16753
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.787
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5827
_reflns_number_gt                4172
_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       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?
_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)+(0.0970P)²+1.9452P] 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         5827
_refine_ls_number_parameters     306
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1916
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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 0.69568(5) 0.29191(5) -0.23395(4) 0.02754(17) Uani 1 1 d . . . . .
N4 N 0.6896(5) 0.2962(5) 0.5575(5) 0.0295(12) Uani 1 1 d . . . . .
C4 C -0.0025(7) 0.1148(7) -0.2902(7) 0.0340(15) Uani 1 1 d . . . . .
O4 O 0.9379(5) 0.3077(5) -0.2236(5) 0.0413(12) Uani 1 1 d . . . . .
N1 N 0.7196(6) 0.2929(5) -0.0327(5) 0.0319(12) Uani 1 1 d . . . . .
O5 O 0.7905(6) 0.5223(5) -0.1424(5) 0.0414(12) Uani 1 1 d . . . . .
N2 N 0.5872(5) 0.1993(5) 0.3371(5) 0.0292(11) Uani 1 1 d . . . . .
O3 O 0.7629(5) 0.1073(5) -0.2911(5) 0.0418(12) Uani 1 1 d . . . . .
N3 N 0.8145(6) 0.3821(6) 0.4211(5) 0.0335(13) Uani 1 1 d . . . . .
N6 N 0.4695(6) 0.1206(6) 0.4670(5) 0.0346(13) Uani 1 1 d D . . . .
C10 C 0.7108(7) 0.2898(7) 0.2032(6) 0.0311(14) Uani 1 1 d . . . . .
O2 O 0.4395(6) 0.3375(7) -0.1884(8) 0.085(2) Uani 1 1 d . . . . .
C13 C 0.5849(6) 0.2065(6) 0.4544(5) 0.0248(12) Uani 1 1 d . . . . .
O1 O 0.4706(5) 0.1488(6) -0.2828(5) 0.0436(12) Uani 1 1 d . . . . .
C1 C 0.3928(8) 0.2133(9) -0.2475(7) 0.0436(18) Uani 1 1 d . . . . .
C2 C 0.2357(7) 0.1298(7) -0.2811(7) 0.0365(15) Uani 1 1 d . . . . .
C11 C 0.7778(8) 0.4086(7) 0.1880(6) 0.0407(17) Uani 1 1 d . . . . .
H11 H 0.8201 0.4902 0.2573 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7044(6) 0.2895(7) 0.3290(6) 0.0288(13) Uani 1 1 d . . . . .
C14 C 0.8026(7) 0.3812(7) 0.5344(6) 0.0337(15) Uani 1 1 d . . . . .
N5 N 0.9087(7) 0.4738(8) 0.6284(5) 0.060(2) Uani 1 1 d D . . . .
C12 C 0.7819(8) 0.4061(7) 0.0702(6) 0.0414(17) Uani 1 1 d . . . . .
H12 H 0.8301 0.4865 0.0622 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1396(7) 0.1904(7) -0.2577(6) 0.0342(14) Uani 1 1 d . . . . .
H3 H 0.1727 0.2840 -0.2194 0.041 Uiso 1 1 calc R U . . .
C5 C -0.0526(8) -0.0256(8) -0.3438(9) 0.058(2) Uani 1 1 d . . . . .
H5 H -0.1495 -0.0775 -0.3626 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6518(8) 0.1706(7) 0.0963(6) 0.0400(17) Uani 1 1 d . . . . .
H9 H 0.6095 0.0879 0.1022 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7287(9) 0.5993(8) -0.1078(7) 0.0455(18) Uani 1 1 d . . . . .
H15 H 0.6340 0.5614 -0.1056 0.055 Uiso 1 1 calc R U . . .
N7 N 0.7862(10) 0.7288(7) -0.0745(7) 0.064(2) Uani 1 1 d . . . . .
C7 C 0.1851(8) -0.0111(8) -0.3387(9) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.2487 -0.0527 -0.3564 0.069 Uiso 1 1 calc R U . . .
C8 C 0.6567(8) 0.1766(7) -0.0191(6) 0.0431(18) Uani 1 1 d . . . . .
H8 H 0.6146 0.0967 -0.0901 0.052 Uiso 1 1 calc R U . . .
C6 C 0.0422(9) -0.0883(9) -0.3692(11) 0.073(3) Uani 1 1 d . . . . .
H6 H 0.0089 -0.1820 -0.4067 0.087 Uiso 1 1 calc R U . . .
C16 C 0.6997(16) 0.8116(12) -0.0428(11) 0.108(5) Uani 1 1 d . . . . .
H16A H 0.7588 0.9049 -0.0203 0.161 Uiso 1 1 calc R U . . .
H16B H 0.6244 0.7817 -0.1136 0.161 Uiso 1 1 calc R U . . .
H16C H 0.6601 0.8017 0.0259 0.161 Uiso 1 1 calc R U . . .
C17 C 0.9382(16) 0.7917(12) -0.0728(13) 0.123(6) Uani 1 1 d . . . . .
H17A H 0.9665 0.8875 -0.0465 0.184 Uiso 1 1 calc R U . . .
H17B H 0.9939 0.7741 -0.0160 0.184 Uiso 1 1 calc R U . . .
H17C H 0.9531 0.7544 -0.1549 0.184 Uiso 1 1 calc R U . . .
C18 C 0.8934(7) 0.1814(7) -0.2665(6) 0.0328(14) Uani 1 1 d . . . . .
OW1 O 0.5000 0.5000 0.5000 0.139(5) Uiso 1 2 d S . P . .
H5A H 0.901(8) 0.490(6) 0.701(3) 0.04(2) Uiso 1 1 d D . . . .
H5B H 0.955(9) 0.546(4) 0.626(6) 0.07(3) Uiso 1 1 d D . . . .
H6A H 0.474(8) 0.110(7) 0.533(4) 0.04(2) Uiso 1 1 d D . . . .
H6B H 0.450(16) 0.045(5) 0.411(5) 0.16(6) Uiso 1 1 d 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 2.221(5) . ?
Cd1 O5 2.282(5) . ?
Cd1 O3 2.346(5) . ?
Cd1 N1 2.354(5) . ?
Cd1 O4 2.426(5) . ?
Cd1 N4 2.466(5) 1_554 ?
Cd1 C18 2.727(7) . ?
N4 C14 1.359(8) . ?
N4 C13 1.360(8) . ?
N4 Cd1 2.466(5) 1_556 ?
C4 C3 1.361(9) . ?
C4 C5 1.392(10) . ?
C4 C18 1.506(9) 1_455 ?
O4 C18 1.254(8) . ?
N1 C12 1.334(8) . ?
N1 C8 1.344(9) . ?
O5 C15 1.235(9) . ?
N2 C19 1.333(8) . ?
N2 C13 1.356(8) . ?
O3 C18 1.264(8) . ?
N3 C19 1.328(8) . ?
N3 C14 1.352(8) . ?
N6 C13 1.320(8) . ?
N6 H6A 0.83(2) . ?
N6 H6B 0.83(2) . ?
C10 C11 1.386(9) . ?
C10 C9 1.392(9) . ?
C10 C19 1.487(8) . ?
O2 C1 1.241(10) . ?
O1 C1 1.268(9) . ?
C1 C2 1.505(10) . ?
C2 C3 1.384(9) . ?
C2 C7 1.399(11) . ?
C11 C12 1.381(9) . ?
C11 H11 0.9300 . ?
C14 N5 1.318(8) . ?
N5 H5A 0.828(19) . ?
N5 H5B 0.82(2) . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C5 C6 1.392(11) . ?
C5 H5 0.9300 . ?
C9 C8 1.387(9) . ?
C9 H9 0.9300 . ?
C15 N7 1.294(10) . ?
C15 H15 0.9300 . ?
N7 C17 1.479(16) . ?
N7 C16 1.490(13) . ?
C7 C6 1.372(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C4 1.506(9) 1_655 ?

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 O5 129.23(19) . . ?
O1 Cd1 O3 89.06(18) . . ?
O5 Cd1 O3 141.24(17) . . ?
O1 Cd1 N1 89.67(18) . . ?
O5 Cd1 N1 87.83(18) . . ?
O3 Cd1 N1 86.47(19) . . ?
O1 Cd1 O4 143.98(19) . . ?
O5 Cd1 O4 86.58(17) . . ?
O3 Cd1 O4 54.93(16) . . ?
N1 Cd1 O4 87.82(18) . . ?
O1 Cd1 N4 94.18(17) . 1_554 ?
O5 Cd1 N4 90.98(17) . 1_554 ?
O3 Cd1 N4 91.97(18) . 1_554 ?
N1 Cd1 N4 175.82(17) . 1_554 ?
O4 Cd1 N4 88.11(17) . 1_554 ?
O1 Cd1 C18 116.6(2) . . ?
O5 Cd1 C18 113.9(2) . . ?
O3 Cd1 C18 27.56(18) . . ?
N1 Cd1 C18 87.2(2) . . ?
O4 Cd1 C18 27.37(18) . . ?
N4 Cd1 C18 89.59(19) 1_554 . ?
C14 N4 C13 114.2(5) . . ?
C14 N4 Cd1 120.9(4) . 1_556 ?
C13 N4 Cd1 124.5(4) . 1_556 ?
C3 C4 C5 119.9(6) . . ?
C3 C4 C18 120.6(6) . 1_455 ?
C5 C4 C18 119.4(6) . 1_455 ?
C18 O4 Cd1 89.8(4) . . ?
C12 N1 C8 117.8(6) . . ?
C12 N1 Cd1 122.8(4) . . ?
C8 N1 Cd1 119.1(4) . . ?
C15 O5 Cd1 128.5(5) . . ?
C19 N2 C13 114.0(5) . . ?
C18 O3 Cd1 93.2(4) . . ?
C19 N3 C14 114.2(5) . . ?
C13 N6 H6A 117(5) . . ?
C13 N6 H6B 108(10) . . ?
H6A N6 H6B 106(3) . . ?
C11 C10 C9 117.3(6) . . ?
C11 C10 C19 121.3(6) . . ?
C9 C10 C19 121.4(6) . . ?
N6 C13 N2 116.0(5) . . ?
N6 C13 N4 119.0(5) . . ?
N2 C13 N4 125.0(5) . . ?
C1 O1 Cd1 109.9(5) . . ?
O2 C1 O1 123.7(7) . . ?
O2 C1 C2 120.3(7) . . ?
O1 C1 C2 115.9(7) . . ?
C3 C2 C7 119.2(6) . . ?
C3 C2 C1 121.0(6) . . ?
C7 C2 C1 119.8(6) . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N3 C19 N2 127.4(5) . . ?
N3 C19 C10 116.1(5) . . ?
N2 C19 C10 116.5(5) . . ?
N5 C14 N3 115.9(6) . . ?
N5 C14 N4 119.0(6) . . ?
N3 C14 N4 125.1(6) . . ?
C14 N5 H5A 121(5) . . ?
C14 N5 H5B 120(6) . . ?
H5A N5 H5B 107(3) . . ?
N1 C12 C11 122.6(6) . . ?
N1 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
O5 C15 N7 124.8(8) . . ?
O5 C15 H15 117.6 . . ?
N7 C15 H15 117.6 . . ?
C15 N7 C17 118.4(9) . . ?
C15 N7 C16 120.6(10) . . ?
C17 N7 C16 120.9(9) . . ?
C6 C7 C2 120.3(7) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N1 C8 C9 122.8(6) . . ?
N1 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C7 C6 C5 119.6(8) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N7 C16 H16A 109.5 . . ?
N7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C17 H17A 109.5 . . ?
N7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 O3 122.0(6) . . ?
O4 C18 C4 119.4(6) . 1_655 ?
O3 C18 C4 118.6(6) . 1_655 ?
O4 C18 Cd1 62.8(3) . . ?
O3 C18 Cd1 59.2(3) . . ?
C4 C18 Cd1 177.2(5) 1_655 . ?

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
C19 N2 C13 N6 178.8(6) . . . . ?
C19 N2 C13 N4 0.2(9) . . . . ?
C14 N4 C13 N6 -179.1(6) . . . . ?
Cd1 N4 C13 N6 8.5(8) 1_556 . . . ?
C14 N4 C13 N2 -0.6(9) . . . . ?
Cd1 N4 C13 N2 -173.0(4) 1_556 . . . ?
Cd1 O1 C1 O2 -3.7(10) . . . . ?
Cd1 O1 C1 C2 176.6(5) . . . . ?
O2 C1 C2 C3 6.3(12) . . . . ?
O1 C1 C2 C3 -173.9(6) . . . . ?
O2 C1 C2 C7 -174.8(9) . . . . ?
O1 C1 C2 C7 4.9(11) . . . . ?
C9 C10 C11 C12 1.1(11) . . . . ?
C19 C10 C11 C12 -179.8(7) . . . . ?
C14 N3 C19 N2 0.3(10) . . . . ?
C14 N3 C19 C10 178.1(6) . . . . ?
C13 N2 C19 N3 0.0(10) . . . . ?
C13 N2 C19 C10 -177.9(6) . . . . ?
C11 C10 C19 N3 -32.4(10) . . . . ?
C9 C10 C19 N3 146.7(7) . . . . ?
C11 C10 C19 N2 145.7(7) . . . . ?
C9 C10 C19 N2 -35.3(10) . . . . ?
C19 N3 C14 N5 -178.6(7) . . . . ?
C19 N3 C14 N4 -0.7(10) . . . . ?
C13 N4 C14 N5 178.7(7) . . . . ?
Cd1 N4 C14 N5 -8.7(10) 1_556 . . . ?
C13 N4 C14 N3 0.9(10) . . . . ?
Cd1 N4 C14 N3 173.5(5) 1_556 . . . ?
C8 N1 C12 C11 -3.3(11) . . . . ?
Cd1 N1 C12 C11 170.4(6) . . . . ?
C10 C11 C12 N1 2.1(12) . . . . ?
C5 C4 C3 C2 2.2(11) . . . . ?
C18 C4 C3 C2 -178.9(6) 1_455 . . . ?
C7 C2 C3 C4 -0.1(11) . . . . ?
C1 C2 C3 C4 178.8(7) . . . . ?
C3 C4 C5 C6 -2.9(14) . . . . ?
C18 C4 C5 C6 178.2(9) 1_455 . . . ?
C11 C10 C9 C8 -2.9(11) . . . . ?
C19 C10 C9 C8 178.0(7) . . . . ?
Cd1 O5 C15 N7 -168.6(6) . . . . ?
O5 C15 N7 C17 -2.3(14) . . . . ?
O5 C15 N7 C16 175.7(8) . . . . ?
C3 C2 C7 C6 -1.4(14) . . . . ?
C1 C2 C7 C6 179.7(9) . . . . ?
C12 N1 C8 C9 1.3(11) . . . . ?
Cd1 N1 C8 C9 -172.5(6) . . . . ?
C10 C9 C8 N1 1.8(12) . . . . ?
C2 C7 C6 C5 0.7(16) . . . . ?
C4 C5 C6 C7 1.4(17) . . . . ?
Cd1 O4 C18 O3 -1.7(7) . . . . ?
Cd1 O4 C18 C4 178.1(5) . . . 1_655 ?
Cd1 O3 C18 O4 1.8(7) . . . . ?
Cd1 O3 C18 C4 -178.0(5) . . . 1_655 ?

_refine_diff_density_max         1.818
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.194

####################################################################### 
# 
# 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_CP1
_database_code_depnum_ccdc_archive 'CCDC 1540574'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Cd N6 O6 S'
_chemical_formula_weight         506.77

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   9.900(5)
_cell_length_b                   15.969(5)
_cell_length_c                   7.269(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.527(5)
_cell_angle_gamma                90
_cell_volume                     1101.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    342
_cell_measurement_theta_min      2.167
_cell_measurement_theta_max      31.456

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15402
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         31.03
_reflns_number_total             3269
_reflns_number_gt                2731
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1e'
_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     
'calc w=1/[σ²(Fo²)+(0.0429P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3269
_refine_ls_number_parameters     138
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.372789(11) 0.7500 0.02850(8) Uani 1 2 d S . .
S1 S 0.5000 0.38215(4) 1.2500 0.03054(15) Uani 1 2 d S . .
O2 O 0.15749(14) 0.48207(8) 0.90968(19) 0.0328(3) Uani 1 1 d . . .
O1 O 0.22060(18) 0.35196(10) 0.9900(2) 0.0459(4) Uani 1 1 d . . .
N2 N -0.1198(2) -0.08058(11) 0.7526(3) 0.0382(4) Uani 1 1 d . . .
OW1 O 0.1148(2) 0.36084(11) 0.5136(3) 0.0445(4) Uani 1 1 d D . .
N4 N -0.2276(2) -0.20505(12) 0.7727(3) 0.0520(5) Uani 1 1 d . . .
H4A H -0.2290 -0.2589 0.7760 0.062 Uiso 1 1 calc R . .
H4B H -0.3004 -0.1770 0.7784 0.062 Uiso 1 1 calc R . .
N3 N 0.0000 0.22467(14) 0.7500 0.0332(5) Uani 1 2 d S . .
C7 C 0.37998(18) 0.45724(11) 1.1380(2) 0.0248(4) Uani 1 1 d . . .
C8 C 0.43157(19) 0.53617(11) 1.1859(3) 0.0273(4) Uani 1 1 d . . .
H8 H 0.3817 0.5847 1.1388 0.033 Uiso 1 1 calc R . .
C6 C 0.24455(18) 0.42946(13) 1.0063(2) 0.0283(4) Uani 1 1 d . . .
N1 N 0.0000 -0.21112(16) 0.7500 0.0394(6) Uani 1 2 d S . .
C1 C -0.1124(2) -0.16508(14) 0.7587(3) 0.0391(5) Uani 1 1 d . . .
C2 C 0.0000 -0.04400(18) 0.7500 0.0327(6) Uani 1 2 d S . .
C5 C -0.1109(2) 0.18129(14) 0.7654(3) 0.0408(5) Uani 1 1 d . . .
H5 H -0.1894 0.2107 0.7761 0.049 Uiso 1 1 calc R . .
C3 C 0.0000 0.05051(17) 0.7500 0.0320(6) Uani 1 2 d S . .
C4 C -0.1156(2) 0.09449(14) 0.7663(3) 0.0394(5) Uani 1 1 d . . .
H4 H -0.1952 0.0666 0.7777 0.047 Uiso 1 1 calc R . .
H2W1 H 0.125(3) 0.407(2) 0.477(5) 0.070(10) Uiso 1 1 d . . .
H1W1 H 0.081(3) 0.3255(18) 0.428(4) 0.084(11) Uiso 1 1 d 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 OW1 2.322(2) . ?
Cd1 OW1 2.322(2) 2_556 ?
Cd1 N3 2.365(2) . ?
Cd1 O1 2.3991(18) 2_556 ?
Cd1 O1 2.3991(18) . ?
Cd1 O2 2.4071(15) . ?
Cd1 O2 2.4071(15) 2_556 ?
Cd1 C6 2.754(2) . ?
Cd1 C6 2.754(2) 2_556 ?
S1 C7 1.7209(19) 2_657 ?
S1 C7 1.7209(19) . ?
O2 C6 1.264(2) . ?
O1 C6 1.259(3) . ?
N2 C2 1.327(2) . ?
N2 C1 1.351(3) . ?
N4 C1 1.336(3) . ?
N3 C5 1.329(3) . ?
N3 C5 1.329(3) 2_556 ?
C7 C8 1.367(3) . ?
C7 C6 1.477(2) . ?
C8 C8 1.409(4) 2_657 ?
N1 C1 1.350(3) 2_556 ?
N1 C1 1.350(3) . ?
C2 N2 1.327(2) 2_556 ?
C2 C3 1.509(4) . ?
C5 C4 1.387(3) . ?
C3 C4 1.376(3) 2_556 ?
C3 C4 1.376(3) . ?

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
OW1 Cd1 OW1 170.57(9) . 2_556 ?
OW1 Cd1 N3 85.29(4) . . ?
OW1 Cd1 N3 85.29(4) 2_556 . ?
OW1 Cd1 O1 89.21(8) . 2_556 ?
OW1 Cd1 O1 89.48(8) 2_556 2_556 ?
N3 Cd1 O1 82.03(4) . 2_556 ?
OW1 Cd1 O1 89.48(8) . . ?
OW1 Cd1 O1 89.21(8) 2_556 . ?
N3 Cd1 O1 82.03(4) . . ?
O1 Cd1 O1 164.06(8) 2_556 . ?
OW1 Cd1 O2 91.74(6) . . ?
OW1 Cd1 O2 95.10(7) 2_556 . ?
N3 Cd1 O2 136.47(3) . . ?
O1 Cd1 O2 141.44(5) 2_556 . ?
O1 Cd1 O2 54.49(5) . . ?
OW1 Cd1 O2 95.10(7) . 2_556 ?
OW1 Cd1 O2 91.74(6) 2_556 2_556 ?
N3 Cd1 O2 136.47(3) . 2_556 ?
O1 Cd1 O2 54.49(5) 2_556 2_556 ?
O1 Cd1 O2 141.44(5) . 2_556 ?
O2 Cd1 O2 87.06(7) . 2_556 ?
OW1 Cd1 C6 90.38(7) . . ?
OW1 Cd1 C6 92.72(8) 2_556 . ?
N3 Cd1 C6 109.18(4) . . ?
O1 Cd1 C6 168.71(6) 2_556 . ?
O1 Cd1 C6 27.19(6) . . ?
O2 Cd1 C6 27.30(5) . . ?
O2 Cd1 C6 114.34(6) 2_556 . ?
OW1 Cd1 C6 92.72(8) . 2_556 ?
OW1 Cd1 C6 90.38(7) 2_556 2_556 ?
N3 Cd1 C6 109.18(4) . 2_556 ?
O1 Cd1 C6 27.19(6) 2_556 2_556 ?
O1 Cd1 C6 168.71(6) . 2_556 ?
O2 Cd1 C6 114.34(6) . 2_556 ?
O2 Cd1 C6 27.30(5) 2_556 2_556 ?
C6 Cd1 C6 141.63(9) . 2_556 ?
C7 S1 C7 91.67(12) 2_657 . ?
C6 O2 Cd1 91.82(12) . . ?
C6 O1 Cd1 92.31(11) . . ?
C2 N2 C1 113.57(19) . . ?
C5 N3 C5 117.2(3) . 2_556 ?
C5 N3 Cd1 121.40(13) . . ?
C5 N3 Cd1 121.40(13) 2_556 . ?
C8 C7 C6 130.26(17) . . ?
C8 C7 S1 111.37(13) . . ?
C6 C7 S1 118.35(14) . . ?
C7 C8 C8 112.80(10) . 2_657 ?
O1 C6 O2 121.37(17) . . ?
O1 C6 C7 117.91(16) . . ?
O2 C6 C7 120.70(18) . . ?
O1 C6 Cd1 60.51(10) . . ?
O2 C6 Cd1 60.88(10) . . ?
C7 C6 Cd1 176.93(13) . . ?
C1 N1 C1 114.0(3) 2_556 . ?
N4 C1 N1 118.4(2) . . ?
N4 C1 N2 116.1(2) . . ?
N1 C1 N2 125.5(2) . . ?
N2 C2 N2 127.7(3) . 2_556 ?
N2 C2 C3 116.13(13) . . ?
N2 C2 C3 116.13(13) 2_556 . ?
N3 C5 C4 123.4(2) . . ?
C4 C3 C4 118.6(3) 2_556 . ?
C4 C3 C2 120.69(14) 2_556 . ?
C4 C3 C2 120.69(14) . . ?
C3 C4 C5 118.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        31.03
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.084
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.026 266.7 1.4
####################################################################### 
# 
# 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_CP2
_database_code_depnum_ccdc_archive 'CCDC 1540575'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-07-19 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 H42 Cd N14 O10'
_chemical_formula_weight         871.17

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      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                   11.2961(7)
_cell_length_b                   23.8537(15)
_cell_length_c                   7.1245(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.469(2)
_cell_angle_gamma                90
_cell_volume                     1858.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    366
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      24.9

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20956
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         24.872
_diffrn_reflns_theta_full        24.872
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3207
_reflns_number_gt                2808
_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       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?
_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)+(0.0314P)²+3.1633P] 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         3207
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_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 0.0000 0.0000 0.0000 0.01203(10) Uani 1 2 d S . P . .
O1 O 0.18792(16) 0.01351(8) 0.2021(3) 0.0166(4) Uani 1 1 d . . . . .
OW1 O 0.09565(19) -0.00364(8) -0.2584(3) 0.0153(4) Uani 1 1 d . . . . .
O2 O 0.31052(18) 0.00494(8) 0.0000(3) 0.0212(4) Uani 1 1 d . . . . .
N1 N 0.0278(2) -0.09611(9) 0.0509(3) 0.0154(5) Uani 1 1 d . . . . .
C6 C 0.0715(2) -0.27453(11) 0.0948(4) 0.0143(5) Uani 1 1 d . . . . .
C5 C 0.1313(2) -0.11933(11) 0.1592(4) 0.0172(6) Uani 1 1 d . . . . .
H5 H 0.1932 -0.0957 0.2257 0.021 Uiso 1 1 calc R U . . .
O3 O 0.47920(19) -0.30215(9) 0.5302(3) 0.0313(5) Uani 1 1 d . . . . .
N2 N -0.0265(2) -0.30415(9) 0.0059(3) 0.0149(5) Uani 1 1 d . . . . .
C1 C -0.0612(2) -0.13127(11) -0.0393(4) 0.0165(6) Uani 1 1 d . . . . .
H1 H -0.1336 -0.1161 -0.1139 0.020 Uiso 1 1 calc R U . . .
N3 N 0.1798(2) -0.29431(9) 0.1941(3) 0.0157(5) Uani 1 1 d . . . . .
N4 N 0.0934(2) -0.38580(9) 0.1184(3) 0.0161(5) Uani 1 1 d . . . . .
C14 C 0.6624(3) -0.22488(15) 0.5038(5) 0.0327(8) Uani 1 1 d . . . . .
H14A H 0.7072 -0.1909 0.5000 0.049 Uiso 1 1 calc R U . . .
H14B H 0.7056 -0.2476 0.6101 0.049 Uiso 1 1 calc R U . . .
H14C H 0.6542 -0.2450 0.3845 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4615(3) -0.25103(13) 0.5390(4) 0.0260(7) Uani 1 1 d . . . . .
H15 H 0.3856 -0.2396 0.5538 0.031 Uiso 1 1 calc R U . . .
N7 N 0.5416(2) -0.21144(10) 0.5292(4) 0.0264(6) Uani 1 1 d . . . . .
N5 N -0.1030(2) -0.39280(11) -0.0695(4) 0.0200(5) Uani 1 1 d . . . . .
C10 C 0.3996(2) 0.00380(10) 0.3395(4) 0.0147(5) Uani 1 1 d . . . . .
N6 N 0.2883(2) -0.37365(11) 0.3110(4) 0.0204(5) Uani 1 1 d . . . . .
C3 C 0.0578(2) -0.21236(11) 0.0814(4) 0.0145(6) Uani 1 1 d . . . . .
OW2 O 0.6777(2) -0.37694(11) 0.6102(4) 0.0384(6) Uani 1 1 d . . . . .
C8 C 0.1844(2) -0.35109(11) 0.2058(4) 0.0165(6) Uani 1 1 d . . . . .
C12 C 0.4816(3) -0.00093(11) 0.6856(4) 0.0182(6) Uani 1 1 d . . . . .
H12 H 0.4693 -0.0016 0.8098 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2915(2) 0.00786(10) 0.1669(4) 0.0139(6) Uani 1 1 d . . . . .
C4 C 0.1497(2) -0.17636(11) 0.1759(4) 0.0166(6) Uani 1 1 d . . . . .
H4 H 0.2233 -0.1906 0.2499 0.020 Uiso 1 1 calc R U . . .
C2 C -0.0506(3) -0.18862(11) -0.0267(4) 0.0169(6) Uani 1 1 d . . . . .
H2 H -0.1152 -0.2114 -0.0896 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3827(3) 0.00293(11) 0.5271(4) 0.0181(6) Uani 1 1 d . . . . .
H11 H 0.3041 0.0050 0.5453 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5131(4) -0.15225(14) 0.5405(6) 0.0451(10) Uani 1 1 d . . . . .
H13A H 0.5823 -0.1301 0.5307 0.068 Uiso 1 1 calc R U . . .
H13B H 0.4441 -0.1428 0.4362 0.068 Uiso 1 1 calc R U . . .
H13C H 0.4941 -0.1447 0.6621 0.068 Uiso 1 1 calc R U . . .
C7 C -0.0097(2) -0.36036(11) 0.0188(4) 0.0155(6) Uani 1 1 d . . . . .
H2W2 H 0.661(4) -0.413(2) 0.577(6) 0.069(14) Uiso 1 1 d . . . . .
H1W2 H 0.613(4) -0.3572(18) 0.584(6) 0.052(13) Uiso 1 1 d . . . . .
H1W1 H 0.092(3) -0.0374(18) -0.309(6) 0.047(11) Uiso 1 1 d . . . . .
H2W1 H 0.167(4) 0.0001(13) -0.187(6) 0.033(10) Uiso 1 1 d . . . . .
H5B H -0.170(3) -0.3785(13) -0.144(4) 0.019(8) Uiso 1 1 d . . . . .
H6B H 0.345(3) -0.3524(14) 0.380(5) 0.028(9) Uiso 1 1 d . . . . .
H5A H -0.091(3) -0.4277(15) -0.082(5) 0.028(9) Uiso 1 1 d . . . . .
H6A H 0.292(3) -0.4080(16) 0.329(5) 0.027(9) Uiso 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 2.2705(18) 3 ?
Cd1 O1 2.2705(18) . ?
Cd1 N1 2.330(2) 3 ?
Cd1 N1 2.330(2) . ?
Cd1 OW1 2.3578(19) . ?
Cd1 OW1 2.3579(19) 3 ?
O1 C9 1.263(3) . ?
OW1 H1W1 0.88(4) . ?
OW1 H2W1 0.85(4) . ?
O2 C9 1.263(3) . ?
N1 C1 1.344(3) . ?
N1 C5 1.348(3) . ?
C6 N2 1.333(3) . ?
C6 N3 1.337(3) . ?
C6 C3 1.492(4) . ?
C5 C4 1.377(4) . ?
C5 H5 0.9300 . ?
O3 C15 1.240(4) . ?
N2 C7 1.354(3) . ?
C1 C2 1.374(4) . ?
C1 H1 0.9300 . ?
N3 C8 1.357(3) . ?
N4 C8 1.345(3) . ?
N4 C7 1.347(3) . ?
C14 N7 1.457(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N7 1.322(4) . ?
C15 H15 0.9300 . ?
N7 C13 1.455(4) . ?
N5 C7 1.332(4) . ?
N5 H5B 0.88(3) . ?
N5 H5A 0.85(4) . ?
C10 C11 1.397(4) . ?
C10 C12 1.399(4) 3_656 ?
C10 C9 1.504(4) . ?
N6 C8 1.338(4) . ?
N6 H6B 0.87(4) . ?
N6 H6A 0.83(4) . ?
C3 C4 1.386(4) . ?
C3 C2 1.394(4) . ?
OW2 H2W2 0.89(5) . ?
OW2 H1W2 0.85(4) . ?
C12 C11 1.379(4) . ?
C12 C10 1.399(4) 3_656 ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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 O1 180.0 3 . ?
O1 Cd1 N1 88.43(7) 3 3 ?
O1 Cd1 N1 91.57(7) . 3 ?
O1 Cd1 N1 91.57(7) 3 . ?
O1 Cd1 N1 88.43(7) . . ?
N1 Cd1 N1 180.0 3 . ?
O1 Cd1 OW1 92.17(7) 3 . ?
O1 Cd1 OW1 87.83(7) . . ?
N1 Cd1 OW1 89.14(7) 3 . ?
N1 Cd1 OW1 90.86(7) . . ?
O1 Cd1 OW1 87.83(7) 3 3 ?
O1 Cd1 OW1 92.17(7) . 3 ?
N1 Cd1 OW1 90.86(7) 3 3 ?
N1 Cd1 OW1 89.14(7) . 3 ?
OW1 Cd1 OW1 180.0 . 3 ?
C9 O1 Cd1 128.65(17) . . ?
Cd1 OW1 H1W1 112(2) . . ?
Cd1 OW1 H2W1 95(3) . . ?
H1W1 OW1 H2W1 106(3) . . ?
C1 N1 C5 117.1(2) . . ?
C1 N1 Cd1 118.96(17) . . ?
C5 N1 Cd1 123.85(17) . . ?
N2 C6 N3 127.3(2) . . ?
N2 C6 C3 115.8(2) . . ?
N3 C6 C3 116.8(2) . . ?
N1 C5 C4 123.1(2) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C6 N2 C7 114.0(2) . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C6 N3 C8 113.6(2) . . ?
C8 N4 C7 115.3(2) . . ?
N7 C14 H14A 109.5 . . ?
N7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 N7 125.4(3) . . ?
O3 C15 H15 117.3 . . ?
N7 C15 H15 117.3 . . ?
C15 N7 C13 121.8(3) . . ?
C15 N7 C14 121.6(3) . . ?
C13 N7 C14 116.6(3) . . ?
C7 N5 H5B 121(2) . . ?
C7 N5 H5A 119(2) . . ?
H5B N5 H5A 117(3) . . ?
C11 C10 C12 119.1(3) . 3_656 ?
C11 C10 C9 120.4(2) . . ?
C12 C10 C9 120.5(2) 3_656 . ?
C8 N6 H6B 120(2) . . ?
C8 N6 H6A 119(2) . . ?
H6B N6 H6A 119(3) . . ?
C4 C3 C2 117.7(2) . . ?
C4 C3 C6 122.1(2) . . ?
C2 C3 C6 120.2(2) . . ?
H2W2 OW2 H1W2 111(4) . . ?
N6 C8 N4 118.3(2) . . ?
N6 C8 N3 116.7(2) . . ?
N4 C8 N3 125.0(2) . . ?
C11 C12 C10 120.4(3) . 3_656 ?
C11 C12 H12 119.8 . . ?
C10 C12 H12 119.8 3_656 . ?
O2 C9 O1 125.2(2) . . ?
O2 C9 C10 118.1(2) . . ?
O1 C9 C10 116.6(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
N7 C13 H13A 109.5 . . ?
N7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C7 N4 117.7(2) . . ?
N5 C7 N2 117.5(2) . . ?
N4 C7 N2 124.7(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
C1 N1 C5 C4 1.8(4) . . . . ?
Cd1 N1 C5 C4 -174.9(2) . . . . ?
N3 C6 N2 C7 -1.1(4) . . . . ?
C3 C6 N2 C7 179.0(2) . . . . ?
C5 N1 C1 C2 -0.5(4) . . . . ?
Cd1 N1 C1 C2 176.4(2) . . . . ?
N2 C6 N3 C8 -2.1(4) . . . . ?
C3 C6 N3 C8 177.9(2) . . . . ?
O3 C15 N7 C13 179.9(3) . . . . ?
O3 C15 N7 C14 0.8(5) . . . . ?
N2 C6 C3 C4 176.3(2) . . . . ?
N3 C6 C3 C4 -3.6(4) . . . . ?
N2 C6 C3 C2 -2.8(4) . . . . ?
N3 C6 C3 C2 177.2(2) . . . . ?
C7 N4 C8 N6 178.5(2) . . . . ?
C7 N4 C8 N3 -2.4(4) . . . . ?
C6 N3 C8 N6 -176.9(2) . . . . ?
C6 N3 C8 N4 3.9(4) . . . . ?
Cd1 O1 C9 O2 16.0(4) . . . . ?
Cd1 O1 C9 C10 -163.36(15) . . . . ?
C11 C10 C9 O2 -175.6(2) . . . . ?
C12 C10 C9 O2 4.5(3) 3_656 . . . ?
C11 C10 C9 O1 3.8(3) . . . . ?
C12 C10 C9 O1 -176.1(2) 3_656 . . . ?
N1 C5 C4 C3 -1.4(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C6 C3 C4 C5 -179.5(2) . . . . ?
N1 C1 C2 C3 -1.2(4) . . . . ?
C4 C3 C2 C1 1.6(4) . . . . ?
C6 C3 C2 C1 -179.3(2) . . . . ?
C10 C12 C11 C10 0.2(4) 3_656 . . . ?
C12 C10 C11 C12 -0.2(4) 3_656 . . . ?
C9 C10 C11 C12 179.8(2) . . . . ?
C8 N4 C7 N5 -179.6(2) . . . . ?
C8 N4 C7 N2 -1.3(4) . . . . ?
C6 N2 C7 N5 -178.8(2) . . . . ?
C6 N2 C7 N4 2.9(4) . . . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.075

