# 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_1552793
_database_code_depnum_ccdc_archive 'CCDC 1552793'
_audit_update_record             
;
2017-06-27 deposited with the CCDC.
2017-06-30 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         'C36 H28 Cd2 N4 O12'
_chemical_formula_sum            'C36 H28 Cd2 N4 O12'
_chemical_formula_weight         933.44

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                   9.1726(18)
_cell_length_b                   13.801(3)
_cell_length_c                   14.975(3)
_cell_angle_alpha                96.69(3)
_cell_angle_beta                 92.67(3)
_cell_angle_gamma                98.02(3)
_cell_volume                     1860.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    29965
_cell_measurement_theta_min      3.0212
_cell_measurement_theta_max      27.495

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.210
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29965
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.880
_diffrn_reflns_theta_max         27.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8450
_reflns_number_gt                6540
_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    Diamond
_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)+(0.0533P)²+10.1037P] 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         8450
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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 0.60525(4) 0.49107(3) 0.70409(2) 0.02572(11) Uani 1 1 d . . . . .
Cd2 Cd -0.05187(4) 0.05061(3) 0.21015(2) 0.02585(11) Uani 1 1 d . . . . .
N1 N 0.8191(5) 0.4114(4) 0.7021(3) 0.0376(11) Uani 1 1 d . . . . .
N2 N 0.6240(5) 0.4454(4) 0.2931(3) 0.0342(10) Uani 1 1 d . . . . .
N3 N -0.2756(5) 0.1174(4) 0.2195(3) 0.0355(11) Uani 1 1 d . . . . .
N4 N -0.1599(5) 0.0313(4) -0.2006(3) 0.0366(11) Uani 1 1 d . . . . .
O1 O 0.4813(5) 0.3306(3) 0.6913(3) 0.0398(10) Uani 1 1 d . . . . .
O2 O 0.4686(4) 0.3925(3) 0.5610(3) 0.0349(9) Uani 1 1 d . . . . .
O3 O -0.0036(5) 0.0669(3) 0.3598(3) 0.0396(10) Uani 1 1 d . . . . .
O4 O 0.1192(4) 0.2079(3) 0.3276(3) 0.0341(9) Uani 1 1 d . . . . .
O5 O 0.2726(4) 0.2390(3) 0.4874(2) 0.0292(8) Uani 1 1 d . . . . .
O6 O -0.1173(4) -0.0749(3) 0.0607(3) 0.0358(9) Uani 1 1 d . . . . .
O7 O -0.1959(5) -0.1003(3) 0.1950(3) 0.0382(9) Uani 1 1 d . . . . .
O8 O -0.3839(5) -0.4821(3) -0.1466(3) 0.0378(9) Uani 1 1 d . . . . .
O9 O -0.2403(5) -0.3497(3) -0.1798(3) 0.0433(10) Uani 1 1 d . . . . .
O10 O -0.2401(4) -0.2562(3) -0.0117(2) 0.0299(8) Uani 1 1 d . . . . .
O11 O 0.6894(5) 0.6016(3) 0.6103(3) 0.0417(10) Uani 1 1 d . . . . .
H1W H 0.6468 0.6018 0.5587 0.063 Uiso 1 1 d R U . . .
H2W H 0.7437 0.6555 0.6304 0.063 Uiso 1 1 d R U . . .
O12 O 0.0445(5) 0.1596(3) 0.1192(3) 0.0458(11) Uani 1 1 d . . . . .
H3W H 0.1021 0.2119 0.1399 0.069 Uiso 1 1 d R U . . .
H4W H 0.0758 0.1298 0.0726 0.069 Uiso 1 1 d R U . . .
C1 C 0.8645(9) 0.3922(6) 0.7846(5) 0.0572(19) Uani 1 1 d . . . . .
H1 H 0.8158 0.4156 0.8348 0.069 Uiso 1 1 calc R U . . .
C2 C 0.9777(11) 0.3404(8) 0.7981(6) 0.084(3) Uani 1 1 d . . . . .
H2 H 1.0086 0.3305 0.8567 0.101 Uiso 1 1 calc R U . . .
C3 C 1.0464(11) 0.3028(9) 0.7250(6) 0.093(4) Uani 1 1 d . . . . .
H3 H 1.1227 0.2650 0.7325 0.112 Uiso 1 1 calc R U . . .
C4 C 1.0018(10) 0.3215(7) 0.6418(6) 0.073(3) Uani 1 1 d . . . . .
H4 H 1.0491 0.2973 0.5913 0.088 Uiso 1 1 calc R U . . .
C5 C 0.8868(7) 0.3761(5) 0.6303(4) 0.0419(14) Uani 1 1 d . . . . .
C6 C 0.8304(7) 0.3949(5) 0.5423(4) 0.0427(14) Uani 1 1 d . . . . .
H6 H 0.7439 0.4243 0.5415 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8857(7) 0.3758(6) 0.4644(5) 0.0502(17) Uani 1 1 d . . . . .
H7 H 0.9731 0.3474 0.4640 0.060 Uiso 1 1 calc R U . . .
C8 C 0.8228(7) 0.3950(5) 0.3775(4) 0.0398(14) Uani 1 1 d . . . . .
C9 C 0.8938(8) 0.3783(6) 0.2976(5) 0.0544(18) Uani 1 1 d . . . . .
H9 H 0.9858 0.3557 0.2984 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8275(9) 0.3955(7) 0.2181(5) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.8737 0.3842 0.1639 0.077 Uiso 1 1 calc R U . . .
C11 C 0.6942(8) 0.4290(6) 0.2177(5) 0.0493(16) Uani 1 1 d . . . . .
H11 H 0.6505 0.4409 0.1628 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6873(7) 0.4285(5) 0.3693(4) 0.0370(13) Uani 1 1 d . . . . .
H12 H 0.6372 0.4399 0.4221 0.044 Uiso 1 1 calc R U . . .
C13 C -0.3182(8) 0.1346(6) 0.3038(5) 0.0506(17) Uani 1 1 d . . . . .
H13 H -0.2556 0.1232 0.3518 0.061 Uiso 1 1 calc R U . . .
C14 C -0.4484(9) 0.1681(6) 0.3232(6) 0.065(2) Uani 1 1 d . . . . .
H14 H -0.4730 0.1803 0.3833 0.078 Uiso 1 1 calc R U . . .
C15 C -0.5426(8) 0.1834(6) 0.2541(6) 0.062(2) Uani 1 1 d . . . . .
H15 H -0.6326 0.2061 0.2657 0.075 Uiso 1 1 calc R U . . .
C16 C -0.5016(8) 0.1646(6) 0.1672(5) 0.0541(18) Uani 1 1 d . . . . .
H16 H -0.5649 0.1732 0.1185 0.065 Uiso 1 1 calc R U . . .
C17 C -0.3663(7) 0.1326(4) 0.1510(4) 0.0375(13) Uani 1 1 d . . . . .
C18 C -0.3173(7) 0.1117(5) 0.0601(4) 0.0427(15) Uani 1 1 d . . . . .
H18 H -0.2275 0.0864 0.0559 0.051 Uiso 1 1 calc R U . . .
C19 C -0.3842(8) 0.1241(7) -0.0165(5) 0.060(2) Uani 1 1 d . . . . .
H19 H -0.4739 0.1495 -0.0133 0.071 Uiso 1 1 calc R U . . .
C20 C -0.3313(8) 0.1016(6) -0.1056(5) 0.0535(18) Uani 1 1 d . . . . .
C21 C -0.3947(11) 0.1338(9) -0.1819(6) 0.088(3) Uani 1 1 d . . . . .
H21 H -0.4764 0.1678 -0.1766 0.105 Uiso 1 1 calc R U . . .
C22 C -0.3377(12) 0.1157(9) -0.2637(6) 0.092(4) Uani 1 1 d . . . . .
H22 H -0.3789 0.1377 -0.3150 0.111 Uiso 1 1 calc R U . . .
C23 C -0.2197(9) 0.0650(6) -0.2701(5) 0.057(2) Uani 1 1 d . . . . .
H23 H -0.1798 0.0537 -0.3264 0.069 Uiso 1 1 calc R U . . .
C24 C -0.2149(7) 0.0493(5) -0.1212(4) 0.0416(14) Uani 1 1 d . . . . .
H24 H -0.1718 0.0249 -0.0719 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4359(6) 0.3255(4) 0.6103(4) 0.0304(11) Uani 1 1 d . . . . .
C26 C 0.3347(6) 0.2359(4) 0.5721(3) 0.0310(11) Uani 1 1 d . . . . .
C27 C 0.2810(7) 0.1516(4) 0.6033(4) 0.0390(14) Uani 1 1 d . . . . .
H27 H 0.3074 0.1316 0.6590 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1763(7) 0.0987(5) 0.5356(4) 0.0410(14) Uani 1 1 d . . . . .
H28 H 0.1196 0.0369 0.5381 0.049 Uiso 1 1 calc R U . . .
C29 C 0.1743(6) 0.1545(4) 0.4668(3) 0.0288(11) Uani 1 1 d . . . . .
C30 C 0.0908(6) 0.1442(4) 0.3778(3) 0.0285(11) Uani 1 1 d . . . . .
C31 C -0.1852(6) -0.1268(4) 0.1129(3) 0.0280(11) Uani 1 1 d . . . . .
C32 C -0.2576(6) -0.2275(4) 0.0771(3) 0.0278(11) Uani 1 1 d . . . . .
C33 C -0.3390(7) -0.3004(4) 0.1132(4) 0.0330(12) Uani 1 1 d . . . . .
H33 H -0.3662 -0.2990 0.1730 0.040 Uiso 1 1 calc R U . . .
C34 C -0.3754(7) -0.3798(4) 0.0426(4) 0.0391(14) Uani 1 1 d . . . . .
H34 H -0.4320 -0.4412 0.0466 0.047 Uiso 1 1 calc R U . . .
C35 C -0.3131(6) -0.3498(4) -0.0313(3) 0.0286(11) Uani 1 1 d . . . . .
C36 C -0.3095(6) -0.3955(4) -0.1262(3) 0.0311(11) 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 O8 2.219(4) 1_666 ?
Cd1 O11 2.273(4) . ?
Cd1 O1 2.326(4) . ?
Cd1 N1 2.379(5) . ?
Cd1 N2 2.389(4) 2_666 ?
Cd1 O2 2.570(4) . ?
Cd2 O3 2.242(4) . ?
Cd2 O12 2.262(4) . ?
Cd2 O7 2.287(4) . ?
Cd2 N3 2.367(5) . ?
Cd2 N4 2.382(5) 2 ?
N1 C5 1.343(8) . ?
N1 C1 1.352(8) . ?
N2 C12 1.316(7) . ?
N2 C11 1.338(8) . ?
N2 Cd1 2.389(4) 2_666 ?
N3 C13 1.342(8) . ?
N3 C17 1.345(8) . ?
N4 C23 1.316(8) . ?
N4 C24 1.324(8) . ?
N4 Cd2 2.382(5) 2 ?
O1 C25 1.254(7) . ?
O2 C25 1.262(7) . ?
O3 C30 1.271(7) . ?
O4 C30 1.231(7) . ?
O5 C29 1.365(6) . ?
O5 C26 1.373(6) . ?
O6 C31 1.250(7) . ?
O7 C31 1.253(6) . ?
O8 C36 1.286(7) . ?
O8 Cd1 2.219(4) 1_444 ?
O9 C36 1.224(7) . ?
O10 C35 1.361(6) . ?
O10 C32 1.365(6) . ?
O11 H1W 0.8500 . ?
O11 H2W 0.8500 . ?
O12 H3W 0.8499 . ?
O12 H4W 0.8500 . ?
C1 C2 1.361(10) . ?
C1 H1 0.9400 . ?
C2 C3 1.373(12) . ?
C2 H2 0.9400 . ?
C3 C4 1.357(12) . ?
C3 H3 0.9400 . ?
C4 C5 1.395(9) . ?
C4 H4 0.9400 . ?
C5 C6 1.458(9) . ?
C6 C7 1.308(9) . ?
C6 H6 0.9400 . ?
C7 C8 1.466(9) . ?
C7 H7 0.9400 . ?
C8 C12 1.390(8) . ?
C8 C9 1.400(9) . ?
C9 C10 1.372(10) . ?
C9 H9 0.9400 . ?
C10 C11 1.366(10) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.371(10) . ?
C13 H13 0.9400 . ?
C14 C15 1.371(12) . ?
C14 H14 0.9400 . ?
C15 C16 1.378(11) . ?
C15 H15 0.9400 . ?
C16 C17 1.396(9) . ?
C16 H16 0.9400 . ?
C17 C18 1.463(9) . ?
C18 C19 1.314(9) . ?
C18 H18 0.9400 . ?
C19 C20 1.456(10) . ?
C19 H19 0.9400 . ?
C20 C24 1.384(9) . ?
C20 C21 1.403(11) . ?
C21 C22 1.365(12) . ?
C21 H21 0.9400 . ?
C22 C23 1.370(11) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.477(7) . ?
C26 C27 1.343(8) . ?
C27 C28 1.423(8) . ?
C27 H27 0.9400 . ?
C28 C29 1.357(8) . ?
C28 H28 0.9400 . ?
C29 C30 1.488(7) . ?
C31 C32 1.482(7) . ?
C32 C33 1.347(8) . ?
C33 C34 1.423(8) . ?
C33 H33 0.9400 . ?
C34 C35 1.351(8) . ?
C34 H34 0.9400 . ?
C35 C36 1.490(7) . ?

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
O8 Cd1 O11 126.07(15) 1_666 . ?
O8 Cd1 O1 96.33(14) 1_666 . ?
O11 Cd1 O1 137.55(15) . . ?
O8 Cd1 N1 93.04(17) 1_666 . ?
O11 Cd1 N1 94.96(18) . . ?
O1 Cd1 N1 83.52(17) . . ?
O8 Cd1 N2 86.82(16) 1_666 2_666 ?
O11 Cd1 N2 89.93(17) . 2_666 ?
O1 Cd1 N2 90.56(17) . 2_666 ?
N1 Cd1 N2 174.02(18) . 2_666 ?
O8 Cd1 O2 146.38(14) 1_666 . ?
O11 Cd1 O2 84.76(14) . . ?
O1 Cd1 O2 53.73(13) . . ?
N1 Cd1 O2 97.58(15) . . ?
N2 Cd1 O2 79.42(15) 2_666 . ?
O3 Cd2 O12 124.39(15) . . ?
O3 Cd2 O7 97.83(15) . . ?
O12 Cd2 O7 137.62(16) . . ?
O3 Cd2 N3 94.46(17) . . ?
O12 Cd2 N3 93.40(18) . . ?
O7 Cd2 N3 85.99(16) . . ?
O3 Cd2 N4 85.77(17) . 2 ?
O12 Cd2 N4 90.87(18) . 2 ?
O7 Cd2 N4 88.69(17) . 2 ?
N3 Cd2 N4 174.66(17) . 2 ?
C5 N1 C1 118.5(5) . . ?
C5 N1 Cd1 128.1(4) . . ?
C1 N1 Cd1 112.9(4) . . ?
C12 N2 C11 118.0(5) . . ?
C12 N2 Cd1 119.0(4) . 2_666 ?
C11 N2 Cd1 123.0(4) . 2_666 ?
C13 N3 C17 118.2(5) . . ?
C13 N3 Cd2 114.1(4) . . ?
C17 N3 Cd2 127.5(4) . . ?
C23 N4 C24 118.1(5) . . ?
C23 N4 Cd2 122.7(4) . 2 ?
C24 N4 Cd2 119.0(4) . 2 ?
C25 O1 Cd1 96.7(3) . . ?
C25 O2 Cd1 85.3(3) . . ?
C30 O3 Cd2 105.3(3) . . ?
C29 O5 C26 106.7(4) . . ?
C31 O7 Cd2 99.8(3) . . ?
C36 O8 Cd1 105.1(3) . 1_444 ?
C35 O10 C32 106.7(4) . . ?
Cd1 O11 H1W 121.6 . . ?
Cd1 O11 H2W 121.3 . . ?
H1W O11 H2W 114.0 . . ?
Cd2 O12 H3W 121.7 . . ?
Cd2 O12 H4W 110.7 . . ?
H3W O12 H4W 112.2 . . ?
N1 C1 C2 122.8(7) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.2(7) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.6(7) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 120.0(6) . . ?
N1 C5 C6 116.7(5) . . ?
C4 C5 C6 123.2(6) . . ?
C7 C6 C5 127.7(6) . . ?
C7 C6 H6 116.1 . . ?
C5 C6 H6 116.1 . . ?
C6 C7 C8 125.4(6) . . ?
C6 C7 H7 117.3 . . ?
C8 C7 H7 117.3 . . ?
C12 C8 C9 116.1(6) . . ?
C12 C8 C7 121.9(6) . . ?
C9 C8 C7 122.0(6) . . ?
C10 C9 C8 119.2(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 119.9(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C11 C10 122.1(6) . . ?
N2 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N2 C12 C8 124.7(5) . . ?
N2 C12 H12 117.6 . . ?
C8 C12 H12 117.6 . . ?
N3 C13 C14 123.2(7) . . ?
N3 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C15 119.4(7) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 118.1(6) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N3 C17 C16 120.8(6) . . ?
N3 C17 C18 116.7(5) . . ?
C16 C17 C18 122.5(6) . . ?
C19 C18 C17 127.6(6) . . ?
C19 C18 H18 116.2 . . ?
C17 C18 H18 116.2 . . ?
C18 C19 C20 125.6(6) . . ?
C18 C19 H19 117.2 . . ?
C20 C19 H19 117.2 . . ?
C24 C20 C21 115.4(7) . . ?
C24 C20 C19 123.1(6) . . ?
C21 C20 C19 121.5(6) . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.0(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N4 C23 C22 122.7(7) . . ?
N4 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
N4 C24 C20 124.7(6) . . ?
N4 C24 H24 117.7 . . ?
C20 C24 H24 117.7 . . ?
O1 C25 O2 124.1(5) . . ?
O1 C25 C26 117.1(5) . . ?
O2 C25 C26 118.8(5) . . ?
C27 C26 O5 110.4(5) . . ?
C27 C26 C25 134.4(5) . . ?
O5 C26 C25 115.1(5) . . ?
C26 C27 C28 106.5(5) . . ?
C26 C27 H27 126.8 . . ?
C28 C27 H27 126.8 . . ?
C29 C28 C27 106.8(5) . . ?
C29 C28 H28 126.6 . . ?
C27 C28 H28 126.6 . . ?
C28 C29 O5 109.7(5) . . ?
C28 C29 C30 134.9(5) . . ?
O5 C29 C30 115.4(4) . . ?
O4 C30 O3 125.5(5) . . ?
O4 C30 C29 119.1(5) . . ?
O3 C30 C29 115.4(5) . . ?
O6 C31 O7 124.7(5) . . ?
O6 C31 C32 118.8(5) . . ?
O7 C31 C32 116.5(5) . . ?
C33 C32 O10 110.3(4) . . ?
C33 C32 C31 134.1(5) . . ?
O10 C32 C31 115.6(4) . . ?
C32 C33 C34 106.3(5) . . ?
C32 C33 H33 126.9 . . ?
C34 C33 H33 126.9 . . ?
C35 C34 C33 106.7(5) . . ?
C35 C34 H34 126.7 . . ?
C33 C34 H34 126.7 . . ?
C34 C35 O10 110.0(5) . . ?
C34 C35 C36 134.3(5) . . ?
O10 C35 C36 115.7(4) . . ?
O9 C36 O8 124.1(5) . . ?
O9 C36 C35 119.7(5) . . ?
O8 C36 C35 116.2(5) . . ?

_refine_diff_density_max         2.924
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.145

####################################################################### 
# 
# 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_1552794
_database_code_depnum_ccdc_archive 'CCDC 1552794'
_audit_update_record             
;
2017-06-27 deposited with the CCDC.
2017-06-30 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         'C36 H28 Cd2 N4 O12'
_chemical_formula_sum            'C36 H28 Cd2 N4 O12'
_chemical_formula_weight         933.44

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                   8.8826(18)
_cell_length_b                   14.431(3)
_cell_length_c                   14.620(3)
_cell_angle_alpha                96.59(3)
_cell_angle_beta                 93.46(3)
_cell_angle_gamma                99.33(3)
_cell_volume                     1831.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    30316
_cell_measurement_theta_min      3.0213
_cell_measurement_theta_max      27.518

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.230
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30316
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.887
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8340
_reflns_number_gt                7077
_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    CRYSTALMAKER
_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)+(0.0221P)²+12.7669P] 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         8340
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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 0.43103(4) 0.54198(2) 0.20341(2) 0.02146(9) Uani 1 1 d . . . . .
Cd2 Cd 1.11484(4) 0.99235(2) 0.70055(2) 0.02125(9) Uani 1 1 d . . . . .
N1 N 0.1986(4) 0.6035(3) 0.2074(3) 0.0247(8) Uani 1 1 d . . . . .
N2 N -0.3445(5) 0.4715(3) 0.2006(3) 0.0267(8) Uani 1 1 d . . . . .
N3 N 1.3351(5) 0.9201(3) 0.6896(3) 0.0270(8) Uani 1 1 d . . . . .
N4 N 1.8779(5) 1.0486(3) 0.7136(3) 0.0281(9) Uani 1 1 d . . . . .
O1 O 0.3801(4) 0.4157(2) 0.0585(2) 0.0302(7) Uani 1 1 d . . . . .
O2 O 0.2971(4) 0.3902(3) 0.1952(2) 0.0315(8) Uani 1 1 d . . . . .
O3 O 0.2773(5) 0.1439(3) -0.1822(3) 0.0415(10) Uani 1 1 d . . . . .
O4 O 0.1410(4) 0.0133(3) -0.1433(2) 0.0349(8) Uani 1 1 d . . . . .
O5 O 0.2772(4) 0.2342(2) -0.0107(2) 0.0270(7) Uani 1 1 d . . . . .
O6 O 0.4901(4) 0.5686(3) 0.3564(2) 0.0319(8) Uani 1 1 d . . . . .
O7 O 0.6120(5) 0.7069(3) 0.3231(3) 0.0413(9) Uani 1 1 d . . . . .
O8 O 0.9979(4) 0.8308(3) 0.6933(2) 0.0351(8) Uani 1 1 d . . . . .
O9 O 0.9852(4) 0.8893(2) 0.5601(3) 0.0335(8) Uani 1 1 d . . . . .
O10 O 0.7828(4) 0.7369(2) 0.4845(2) 0.0265(7) Uani 1 1 d . . . . .
O11 O 0.5199(5) 0.6515(3) 0.1131(3) 0.0447(10) Uani 1 1 d . . . . .
H1W H 0.5762 0.7032 0.1364 0.067 Uiso 1 1 d R U . . .
H2W H 0.5318 0.6275 0.0587 0.067 Uiso 1 1 d R U . . .
O12 O 1.1793(5) 1.1084(3) 0.6111(3) 0.0361(8) Uani 1 1 d . . . . .
H3W H 1.1249 1.1218 0.5662 0.054 Uiso 1 1 d R U . . .
H4W H 1.2229 1.1638 0.6337 0.054 Uiso 1 1 d R U . . .
C1 C 0.1846(6) 0.6509(4) 0.2901(4) 0.0372(12) Uani 1 1 d . . . . .
H1 H 0.2584 0.6501 0.3387 0.045 Uiso 1 1 calc R U . . .
C2 C 0.0664(7) 0.7009(4) 0.3073(4) 0.0404(13) Uani 1 1 d . . . . .
H2 H 0.0590 0.7318 0.3667 0.048 Uiso 1 1 calc R U . . .
C3 C -0.0391(6) 0.7045(4) 0.2364(4) 0.0388(13) Uani 1 1 d . . . . .
H3 H -0.1193 0.7390 0.2454 0.047 Uiso 1 1 calc R U . . .
C4 C -0.0248(6) 0.6558(4) 0.1508(4) 0.0351(12) Uani 1 1 d . . . . .
H4 H -0.0949 0.6585 0.1007 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0914(5) 0.6032(3) 0.1379(3) 0.0257(10) Uani 1 1 d . . . . .
C6 C 0.0948(5) 0.5361(3) 0.0519(3) 0.0235(9) Uani 1 1 d . . . . .
H6 H 0.1990 0.5211 0.0463 0.028 Uiso 1 1 calc R U . . .
C7 C -0.0279(5) 0.4412(3) 0.0421(3) 0.0236(9) Uani 1 1 d . . . . .
H7 H 0.0239 0.3855 0.0321 0.028 Uiso 1 1 calc R U . . .
C8 C -0.1308(5) 0.4306(3) 0.1198(3) 0.0244(9) Uani 1 1 d . . . . .
C9 C -0.0872(6) 0.3871(5) 0.1954(4) 0.0405(13) Uani 1 1 d . . . . .
H9 H -0.0002 0.3577 0.1944 0.049 Uiso 1 1 calc R U . . .
C10 C -0.1718(7) 0.3871(5) 0.2716(5) 0.0520(18) Uani 1 1 d . . . . .
H10 H -0.1436 0.3578 0.3227 0.062 Uiso 1 1 calc R U . . .
C11 C -0.2987(6) 0.4309(4) 0.2710(4) 0.0390(13) Uani 1 1 d . . . . .
H11 H -0.3551 0.4319 0.3233 0.047 Uiso 1 1 calc R U . . .
C12 C -0.2625(6) 0.4700(4) 0.1262(3) 0.0278(10) Uani 1 1 d . . . . .
H12 H -0.2968 0.4975 0.0753 0.033 Uiso 1 1 calc R U . . .
C13 C 1.3535(7) 0.8742(4) 0.7632(4) 0.0399(13) Uani 1 1 d . . . . .
H13 H 1.2925 0.8839 0.8125 0.048 Uiso 1 1 calc R U . . .
C14 C 1.4568(8) 0.8141(5) 0.7700(5) 0.0527(17) Uani 1 1 d . . . . .
H14 H 1.4669 0.7841 0.8233 0.063 Uiso 1 1 calc R U . . .
C15 C 1.5443(8) 0.7980(5) 0.6990(5) 0.0553(18) Uani 1 1 d . . . . .
H15 H 1.6149 0.7563 0.7020 0.066 Uiso 1 1 calc R U . . .
C16 C 1.5278(7) 0.8441(5) 0.6223(4) 0.0449(14) Uani 1 1 d . . . . .
H16 H 1.5876 0.8335 0.5725 0.054 Uiso 1 1 calc R U . . .
C17 C 1.4231(5) 0.9063(4) 0.6181(3) 0.0267(10) Uani 1 1 d . . . . .
C18 C 1.4112(5) 0.9674(3) 0.5427(3) 0.0247(9) Uani 1 1 d . . . . .
H18 H 1.3065 0.9823 0.5359 0.030 Uiso 1 1 calc R U . . .
C19 C 1.5343(5) 1.0624(4) 0.5539(3) 0.0255(9) Uani 1 1 d . . . . .
H19 H 1.4824 1.1179 0.5521 0.031 Uiso 1 1 calc R U . . .
C20 C 1.6463(5) 1.0767(4) 0.6377(3) 0.0277(10) Uani 1 1 d . . . . .
C21 C 1.6048(6) 1.1155(4) 0.7214(4) 0.0381(13) Uani 1 1 d . . . . .
H21 H 1.5126 1.1393 0.7243 0.046 Uiso 1 1 calc R U . . .
C22 C 1.6981(7) 1.1190(5) 0.7996(4) 0.0462(15) Uani 1 1 d . . . . .
H22 H 1.6707 1.1448 0.8569 0.055 Uiso 1 1 calc R U . . .
C23 C 1.8325(6) 1.0844(4) 0.7934(4) 0.0367(12) Uani 1 1 d . . . . .
H23 H 1.8954 1.0860 0.8479 0.044 Uiso 1 1 calc R U . . .
C24 C 1.7861(6) 1.0457(4) 0.6382(3) 0.0296(10) Uani 1 1 d . . . . .
H24 H 1.8176 1.0212 0.5815 0.036 Uiso 1 1 calc R U . . .
C25 C 0.3148(5) 0.3632(3) 0.1124(3) 0.0243(9) Uani 1 1 d . . . . .
C26 C 0.2515(5) 0.2638(3) 0.0778(3) 0.0250(9) Uani 1 1 d . . . . .
C27 C 0.1662(7) 0.1930(4) 0.1147(3) 0.0360(12) Uani 1 1 d . . . . .
H27 H 0.1316 0.1959 0.1744 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1395(7) 0.1140(4) 0.0456(4) 0.0394(14) Uani 1 1 d . . . . .
H28 H 0.0848 0.0535 0.0507 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2076(6) 0.1419(3) -0.0294(3) 0.0267(10) Uani 1 1 d . . . . .
C30 C 0.2126(6) 0.0971(4) -0.1254(3) 0.0280(10) Uani 1 1 d . . . . .
C31 C 0.5884(6) 0.6441(4) 0.3741(3) 0.0274(10) Uani 1 1 d . . . . .
C32 C 0.6814(6) 0.6537(3) 0.4634(3) 0.0275(10) Uani 1 1 d . . . . .
C33 C 0.6906(7) 0.5997(4) 0.5328(4) 0.0373(13) Uani 1 1 d . . . . .
H33 H 0.6353 0.5388 0.5348 0.045 Uiso 1 1 calc R U . . .
C34 C 0.7998(7) 0.6528(4) 0.6015(4) 0.0346(12) Uani 1 1 d . . . . .
H34 H 0.8296 0.6344 0.6585 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8531(5) 0.7353(3) 0.5693(3) 0.0256(9) Uani 1 1 d . . . . .
C36 C 0.9535(5) 0.8235(3) 0.6099(3) 0.0261(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 O6 2.241(3) . ?
Cd1 O11 2.251(4) . ?
Cd1 O2 2.304(4) . ?
Cd1 N1 2.376(4) . ?
Cd1 N2 2.381(4) 1_655 ?
Cd1 O1 2.597(4) . ?
Cd2 O4 2.262(4) 1_666 ?
Cd2 O12 2.264(4) . ?
Cd2 N3 2.367(4) . ?
Cd2 O8 2.381(4) . ?
Cd2 N4 2.386(4) 1_455 ?
Cd2 O9 2.493(4) . ?
N1 C1 1.342(6) . ?
N1 C5 1.349(6) . ?
N2 C11 1.316(7) . ?
N2 C12 1.345(6) . ?
N2 Cd1 2.381(4) 1_455 ?
N3 C13 1.342(7) . ?
N3 C17 1.358(6) . ?
N4 C24 1.324(6) . ?
N4 C23 1.334(7) . ?
N4 Cd2 2.386(4) 1_655 ?
O1 C25 1.258(6) . ?
O2 C25 1.256(6) . ?
O3 C30 1.239(6) . ?
O4 C30 1.262(6) . ?
O4 Cd2 2.262(4) 1_444 ?
O5 C26 1.360(5) . ?
O5 C29 1.364(6) . ?
O6 C31 1.271(6) . ?
O7 C31 1.238(6) . ?
O8 C36 1.246(6) . ?
O9 C36 1.268(6) . ?
O10 C35 1.358(6) . ?
O10 C32 1.371(6) . ?
O11 H1W 0.8500 . ?
O11 H2W 0.8501 . ?
O12 H3W 0.8500 . ?
O12 H4W 0.8501 . ?
C1 C2 1.387(8) . ?
C1 H1 0.9400 . ?
C2 C3 1.366(8) . ?
C2 H2 0.9400 . ?
C3 C4 1.387(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.502(6) . ?
C6 C7 1.556(6) 2_565 ?
C6 C7 1.593(7) . ?
C6 H6 0.9900 . ?
C7 C8 1.506(6) . ?
C7 C6 1.556(6) 2_565 ?
C7 H7 0.9900 . ?
C8 C12 1.385(7) . ?
C8 C9 1.398(7) . ?
C9 C10 1.381(8) . ?
C9 H9 0.9400 . ?
C10 C11 1.379(8) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.368(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.354(9) . ?
C14 H14 0.9400 . ?
C15 C16 1.379(9) . ?
C15 H15 0.9400 . ?
C16 C17 1.397(7) . ?
C16 H16 0.9400 . ?
C17 C18 1.497(7) . ?
C18 C19 1.557(6) 2_876 ?
C18 C19 1.594(7) . ?
C18 H18 0.9900 . ?
C19 C20 1.503(7) . ?
C19 C18 1.557(6) 2_876 ?
C19 H19 0.9900 . ?
C20 C21 1.383(7) . ?
C20 C24 1.386(7) . ?
C21 C22 1.362(8) . ?
C21 H21 0.9400 . ?
C22 C23 1.370(8) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.472(6) . ?
C26 C27 1.354(7) . ?
C27 C28 1.414(7) . ?
C27 H27 0.9400 . ?
C28 C29 1.353(7) . ?
C28 H28 0.9400 . ?
C29 C30 1.483(6) . ?
C31 C32 1.482(7) . ?
C32 C33 1.354(7) . ?
C33 C34 1.415(7) . ?
C33 H33 0.9400 . ?
C34 C35 1.355(7) . ?
C34 H34 0.9400 . ?
C35 C36 1.471(6) . ?

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
O6 Cd1 O11 120.07(15) . . ?
O6 Cd1 O2 98.26(13) . . ?
O11 Cd1 O2 141.51(14) . . ?
O6 Cd1 N1 95.51(14) . . ?
O11 Cd1 N1 89.28(16) . . ?
O2 Cd1 N1 90.44(14) . . ?
O6 Cd1 N2 84.42(14) . 1_655 ?
O11 Cd1 N2 93.69(16) . 1_655 ?
O2 Cd1 N2 86.23(14) . 1_655 ?
N1 Cd1 N2 176.61(14) . 1_655 ?
O6 Cd1 O1 145.64(13) . . ?
O11 Cd1 O1 89.19(13) . . ?
O2 Cd1 O1 53.49(12) . . ?
N1 Cd1 O1 102.97(13) . . ?
N2 Cd1 O1 75.47(13) 1_655 . ?
O4 Cd2 O12 124.39(14) 1_666 . ?
O4 Cd2 N3 92.92(15) 1_666 . ?
O12 Cd2 N3 98.75(15) . . ?
O4 Cd2 O8 93.10(13) 1_666 . ?
O12 Cd2 O8 142.37(13) . . ?
N3 Cd2 O8 80.54(14) . . ?
O4 Cd2 N4 86.49(14) 1_666 1_455 ?
O12 Cd2 N4 86.66(15) . 1_455 ?
N3 Cd2 N4 173.77(15) . 1_455 ?
O8 Cd2 N4 93.30(15) . 1_455 ?
O4 Cd2 O9 145.49(13) 1_666 . ?
O12 Cd2 O9 88.61(13) . . ?
N3 Cd2 O9 91.34(14) . . ?
O8 Cd2 O9 53.95(12) . . ?
N4 Cd2 O9 85.69(14) 1_455 . ?
C1 N1 C5 118.5(4) . . ?
C1 N1 Cd1 112.2(3) . . ?
C5 N1 Cd1 129.1(3) . . ?
C11 N2 C12 117.9(4) . . ?
C11 N2 Cd1 121.0(3) . 1_455 ?
C12 N2 Cd1 121.1(3) . 1_455 ?
C13 N3 C17 118.5(4) . . ?
C13 N3 Cd2 109.6(3) . . ?
C17 N3 Cd2 130.9(3) . . ?
C24 N4 C23 117.4(4) . . ?
C24 N4 Cd2 119.2(3) . 1_655 ?
C23 N4 Cd2 123.4(4) . 1_655 ?
C25 O1 Cd1 84.3(3) . . ?
C25 O2 Cd1 97.9(3) . . ?
C30 O4 Cd2 102.4(3) . 1_444 ?
C26 O5 C29 106.6(4) . . ?
C31 O6 Cd1 108.3(3) . . ?
C36 O8 Cd2 94.1(3) . . ?
C36 O9 Cd2 88.4(3) . . ?
C35 O10 C32 107.2(4) . . ?
Cd1 O11 H1W 120.6 . . ?
Cd1 O11 H2W 112.8 . . ?
H1W O11 H2W 119.8 . . ?
Cd2 O12 H3W 127.0 . . ?
Cd2 O12 H4W 122.2 . . ?
H3W O12 H4W 99.5 . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.2(5) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N1 C5 C4 120.3(5) . . ?
N1 C5 C6 116.9(4) . . ?
C4 C5 C6 122.4(4) . . ?
C5 C6 C7 119.5(4) . 2_565 ?
C5 C6 C7 115.1(4) . . ?
C7 C6 C7 89.6(3) 2_565 . ?
C5 C6 H6 110.3 . . ?
C7 C6 H6 110.3 2_565 . ?
C7 C6 H6 110.3 . . ?
C8 C7 C6 119.0(4) . 2_565 ?
C8 C7 C6 116.1(4) . . ?
C6 C7 C6 90.4(3) 2_565 . ?
C8 C7 H7 110.0 . . ?
C6 C7 H7 110.0 2_565 . ?
C6 C7 H7 110.0 . . ?
C12 C8 C9 116.1(5) . . ?
C12 C8 C7 123.7(4) . . ?
C9 C8 C7 119.9(4) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 118.5(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C10 123.2(5) . . ?
N2 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
N2 C12 C8 124.2(5) . . ?
N2 C12 H12 117.9 . . ?
C8 C12 H12 117.9 . . ?
N3 C13 C14 123.3(5) . . ?
N3 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 118.8(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
N3 C17 C16 119.5(5) . . ?
N3 C17 C18 116.4(4) . . ?
C16 C17 C18 123.8(5) . . ?
C17 C18 C19 119.9(4) . 2_876 ?
C17 C18 C19 115.0(4) . . ?
C19 C18 C19 90.1(4) 2_876 . ?
C17 C18 H18 110.1 . . ?
C19 C18 H18 110.1 2_876 . ?
C19 C18 H18 110.1 . . ?
C20 C19 C18 119.2(4) . 2_876 ?
C20 C19 C18 115.4(4) . . ?
C18 C19 C18 89.9(4) 2_876 . ?
C20 C19 H19 110.3 . . ?
C18 C19 H19 110.3 2_876 . ?
C18 C19 H19 110.3 . . ?
C21 C20 C24 116.9(5) . . ?
C21 C20 C19 119.3(5) . . ?
C24 C20 C19 123.6(4) . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.1(5) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N4 C23 C22 122.8(5) . . ?
N4 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
N4 C24 C20 124.0(5) . . ?
N4 C24 H24 118.0 . . ?
C20 C24 H24 118.0 . . ?
O2 C25 O1 124.1(4) . . ?
O2 C25 C26 116.5(4) . . ?
O1 C25 C26 119.3(4) . . ?
C27 C26 O5 110.4(4) . . ?
C27 C26 C25 133.6(4) . . ?
O5 C26 C25 116.0(4) . . ?
C26 C27 C28 106.2(4) . . ?
C26 C27 H27 126.9 . . ?
C28 C27 H27 126.9 . . ?
C29 C28 C27 106.9(5) . . ?
C29 C28 H28 126.5 . . ?
C27 C28 H28 126.5 . . ?
C28 C29 O5 109.8(4) . . ?
C28 C29 C30 134.4(5) . . ?
O5 C29 C30 115.6(4) . . ?
O3 C30 O4 125.2(5) . . ?
O3 C30 C29 119.6(5) . . ?
O4 C30 C29 115.1(4) . . ?
O7 C31 O6 125.5(5) . . ?
O7 C31 C32 119.5(5) . . ?
O6 C31 C32 115.0(4) . . ?
C33 C32 O10 109.5(4) . . ?
C33 C32 C31 135.4(5) . . ?
O10 C32 C31 115.1(4) . . ?
C32 C33 C34 106.7(5) . . ?
C32 C33 H33 126.7 . . ?
C34 C33 H33 126.7 . . ?
C35 C34 C33 106.9(5) . . ?
C35 C34 H34 126.6 . . ?
C33 C34 H34 126.6 . . ?
C34 C35 O10 109.8(4) . . ?
C34 C35 C36 134.0(5) . . ?
O10 C35 C36 115.8(4) . . ?
O8 C36 O9 123.4(4) . . ?
O8 C36 C35 117.6(4) . . ?
O9 C36 C35 119.0(4) . . ?

_refine_diff_density_max         3.351
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.136

