# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1840235'
_audit_update_record             
;
2018-05-24 deposited with the CCDC.
2018-06-05 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            'C28 H18 Cd3 N4 O19'
_chemical_formula_weight         1051.66

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.018(3)
_cell_length_b                   14.091(3)
_cell_length_c                   26.904(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.736(4)
_cell_angle_gamma                90
_cell_volume                     4550.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2257
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   0.816
_exptl_transmission_factor_max   0.877
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.456
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22804
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.516
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             8600
_reflns_number_gt                7179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1685P)²+103.5311P] 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         8600
_refine_ls_number_parameters     489
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.1020
_refine_ls_wR_factor_ref         0.2884
_refine_ls_wR_factor_gt          0.2810
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.069
_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 0.61447(8) 0.34217(7) 0.55110(3) 0.0298(3) Uani 1 1 d . . . . .
Cd2 Cd 0.65226(6) 0.58430(5) 0.26426(3) 0.0158(2) Uani 1 1 d . . . . .
Cd3 Cd 0.35669(6) 0.65956(5) 0.26245(3) 0.0176(2) Uani 1 1 d . . . . .
O7 O 0.5353(7) 0.7247(6) 0.2609(3) 0.0252(17) Uani 1 1 d . U . . .
O5 O 0.8265(7) 1.0742(5) 0.1505(3) 0.0243(17) Uani 1 1 d . . . . .
O13 O 0.6833(7) 0.1822(7) 0.2414(3) 0.0293(19) Uani 1 1 d . . . . .
O18 O 0.4883(11) 0.4395(8) 0.5757(4) 0.062(4) Uani 1 1 d D . . . .
H18A H 0.4939 0.4454 0.6072 0.094 Uiso 1 1 d R U . . .
H18B H 0.4975 0.4932 0.5622 0.094 Uiso 1 1 d R U . . .
O9 O 0.4673(6) 0.5200(6) 0.2687(3) 0.0208(16) Uani 1 1 d . . . . .
O14 O 0.7780(7) 0.1388(6) 0.3096(3) 0.0271(18) Uani 1 1 d . . . . .
O11 O 0.1485(8) 0.1791(6) 0.1530(3) 0.030(2) Uani 1 1 d . . . . .
O17 O 0.7572(11) 0.4531(10) 0.5577(5) 0.061(3) Uani 1 1 d . . . . .
H17A H 0.7928 0.4720 0.5841 0.092 Uiso 1 1 d R U . . .
H17B H 0.7859 0.4842 0.5343 0.092 Uiso 1 1 d R U . . .
O4 O 0.3140(7) 1.0627(6) 0.2392(3) 0.0289(19) Uani 1 1 d . U . . .
O8 O 0.4403(9) 0.7545(8) 0.1922(5) 0.051(3) Uani 1 1 d . . . . .
O1 O 0.6525(8) 1.0281(9) 0.4602(4) 0.048(3) Uani 1 1 d D . . . .
O3 O 0.2451(8) 1.1147(7) 0.3086(3) 0.035(2) Uani 1 1 d . . . . .
O19 O 0.4894(13) 0.2196(9) 0.5512(5) 0.072(4) Uani 1 1 d . . . . .
H19A H 0.4745 0.2041 0.5817 0.108 Uiso 1 1 d R U . . .
H19B H 0.5191 0.1678 0.5397 0.108 Uiso 1 1 d R U . . .
O10 O 0.5576(8) 0.4802(7) 0.2041(4) 0.036(2) Uani 1 1 d . . . . .
O6 O 0.7277(12) 1.0099(9) 0.0867(4) 0.057(3) Uani 1 1 d . . . . .
O16 O 0.6687(8) 0.2789(8) 0.4736(3) 0.039(2) Uani 1 1 d . . . . .
O15 O 0.5350(9) 0.3885(8) 0.4740(3) 0.041(2) Uani 1 1 d D . . . .
O2 O 0.4875(11) 1.1004(7) 0.4674(4) 0.046(3) Uani 1 1 d . . . . .
O12 O 0.2262(10) 0.2591(8) 0.0926(3) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.6732(8) 0.8884(6) 0.2392(3) 0.0152(17) Uani 1 1 d . U . . .
N1 N 0.7340(7) 0.9548(6) 0.2160(3) 0.0150(17) Uani 1 1 d . U . . .
N3 N 0.3253(7) 0.3548(6) 0.2469(3) 0.0112(16) Uani 1 1 d . U . . .
N4 N 0.2558(7) 0.2930(6) 0.2228(3) 0.0148(17) Uani 1 1 d . U . . .
C14 C 0.7510(10) 1.0148(9) 0.1314(4) 0.026(2) Uani 1 1 d . . . . .
C13 C 0.7028(9) 0.9482(7) 0.1672(4) 0.017(2) Uani 1 1 d . . . . .
C16 C 0.3884(9) 0.4024(8) 0.2149(4) 0.018(2) Uani 1 1 d . . . . .
C21 C 0.6973(10) 0.1840(8) 0.2879(4) 0.022(2) Uani 1 1 d . . . . .
C23 C 0.5150(9) 0.2680(8) 0.2957(4) 0.020(2) Uani 1 1 d . . . . .
H23 H 0.4969 0.2553 0.2624 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6183(10) 0.2356(8) 0.3174(4) 0.022(2) Uani 1 1 d . . . . .
C27 C 0.6435(11) 0.2524(9) 0.3683(5) 0.029(3) Uani 1 1 d . . . . .
H27 H 0.7093 0.2294 0.3833 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4961(9) 0.9780(9) 0.2906(4) 0.024(2) Uani 1 1 d . . . . .
H5 H 0.4818 0.9615 0.2574 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5963(11) 0.3242(9) 0.4499(4) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.5198(11) 0.7682(9) 0.2193(5) 0.026(2) Uani 1 1 d . U . . .
C8 C 0.3164(10) 1.0694(7) 0.2851(4) 0.021(2) Uani 1 1 d . . . . .
C12 C 0.6209(10) 0.8779(8) 0.1593(4) 0.023(2) Uani 1 1 d . . . . .
H12 H 0.5851 0.8601 0.1293 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5685(9) 0.3044(8) 0.3961(4) 0.021(2) Uani 1 1 d . . . . .
C4 C 0.5954(10) 0.9463(8) 0.3153(4) 0.021(2) Uani 1 1 d . . . . .
C20 C 0.3318(9) 0.3555(7) 0.3016(4) 0.015(2) Uani 1 1 d . U . . .
H20A H 0.2716 0.3173 0.3137 0.018 Uiso 1 1 calc R U . . .
H20B H 0.3217 0.4200 0.3132 0.018 Uiso 1 1 calc R U . . .
C1 C 0.5584(9) 1.0606(9) 0.4430(4) 0.032(3) Uani 1 1 d D U . . .
C3 C 0.6114(9) 0.9734(8) 0.3657(4) 0.022(2) Uani 1 1 d . U . . .
H3 H 0.6758 0.9533 0.3831 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4751(9) 0.4713(8) 0.2305(4) 0.019(2) Uani 1 1 d . U . . .
C25 C 0.4673(10) 0.3376(8) 0.3733(4) 0.022(2) Uani 1 1 d . . . . .
H25 H 0.4180 0.3727 0.3916 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6056(10) 0.8419(8) 0.2050(4) 0.021(2) Uani 1 1 d . U . . .
C17 C 0.3598(12) 0.3714(8) 0.1685(4) 0.028(3) Uani 1 1 d . . . . .
H17 H 0.3892 0.3906 0.1388 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4189(9) 1.0331(8) 0.3145(4) 0.018(2) Uani 1 1 d . . . . .
C9 C 0.6818(9) 0.8839(9) 0.2932(4) 0.023(2) Uani 1 1 d . . . . .
H9A H 0.7555 0.9042 0.3049 0.027 Uiso 1 1 calc R U . . .
H9B H 0.6715 0.8188 0.3039 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4419(9) 0.3176(8) 0.3232(4) 0.018(2) Uani 1 1 d . U . . .
C7 C 0.4385(10) 1.0585(9) 0.3636(4) 0.025(2) Uani 1 1 d . . . . .
H7 H 0.3867 1.0962 0.3790 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2128(12) 0.2447(10) 0.1377(5) 0.034(3) Uani 1 1 d . . . . .
C18 C 0.2765(9) 0.3045(7) 0.1749(4) 0.016(2) Uani 1 1 d . . . . .
C2 C 0.5346(10) 1.0291(8) 0.3911(4) 0.025(2) Uani 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 O18 2.171(10) . ?
Cd1 O12 2.223(9) 4_666 ?
Cd1 O19 2.290(13) . ?
Cd1 O17 2.321(13) . ?
Cd1 O15 2.336(9) . ?
Cd1 O16 2.388(9) . ?
Cd2 O5 2.299(8) 2_645 ?
Cd2 O14 2.324(8) 2_655 ?
Cd2 N1 2.326(9) 2_645 ?
Cd2 O9 2.409(8) . ?
Cd2 O13 2.421(8) 2_655 ?
Cd2 O7 2.426(9) . ?
Cd2 O10 2.427(9) . ?
Cd3 O11 2.295(9) 2 ?
Cd3 O3 2.308(9) 2_545 ?
Cd3 O7 2.336(8) . ?
Cd3 N4 2.361(9) 2 ?
Cd3 O9 2.374(8) . ?
Cd3 O4 2.463(8) 2_545 ?
Cd3 O8 2.561(12) . ?
O7 C10 1.281(15) . ?
O5 C14 1.319(15) . ?
O5 Cd2 2.299(8) 2_655 ?
O13 C21 1.254(15) . ?
O13 Cd2 2.421(8) 2_645 ?
O18 H18A 0.8497 . ?
O18 H18B 0.8503 . ?
O9 C15 1.244(14) . ?
O14 C21 1.278(15) . ?
O14 Cd2 2.324(8) 2_645 ?
O11 C19 1.285(16) . ?
O11 Cd3 2.295(9) 2_545 ?
O17 H17A 0.8539 . ?
O17 H17B 0.8537 . ?
O4 C8 1.239(14) . ?
O4 Cd3 2.463(8) 2 ?
O8 C10 1.190(16) . ?
O1 C1 1.285(9) . ?
O3 C8 1.262(16) . ?
O3 Cd3 2.308(9) 2 ?
O19 H19A 0.8745 . ?
O19 H19B 0.8743 . ?
O10 C15 1.253(15) . ?
O6 C14 1.223(16) . ?
O16 C28 1.231(16) . ?
O15 C28 1.354(16) . ?
O2 C1 1.234(16) . ?
O12 C19 1.250(16) . ?
O12 Cd1 2.223(9) 4_565 ?
N2 N1 1.358(12) . ?
N2 C11 1.366(14) . ?
N2 C9 1.451(14) . ?
N1 C13 1.352(14) . ?
N1 Cd2 2.326(9) 2_655 ?
N3 N4 1.351(12) . ?
N3 C16 1.352(14) . ?
N3 C20 1.471(13) . ?
N4 C18 1.334(14) . ?
N4 Cd3 2.361(9) 2_545 ?
C14 C13 1.482(15) . ?
C13 C12 1.406(16) . ?
C16 C17 1.350(16) . ?
C16 C15 1.470(14) . ?
C21 C22 1.461(17) . ?
C21 Cd2 2.730(12) 2_645 ?
C23 C24 1.367(16) . ?
C23 C22 1.422(16) . ?
C23 H23 0.9300 . ?
C22 C27 1.407(17) . ?
C27 C26 1.405(17) . ?
C27 H27 0.9300 . ?
C5 C6 1.390(16) . ?
C5 C4 1.411(16) . ?
C5 H5 0.9300 . ?
C28 C26 1.497(16) . ?
C10 C11 1.526(16) . ?
C8 C6 1.520(14) . ?
C8 Cd3 2.706(10) 2 ?
C12 C11 1.351(17) . ?
C12 H12 0.9300 . ?
C26 C25 1.415(16) . ?
C4 C3 1.413(16) . ?
C4 C9 1.506(15) . ?
C20 C24 1.516(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C1 C2 1.480(9) . ?
C3 C2 1.412(16) . ?
C3 H3 0.9300 . ?
C25 C24 1.397(15) . ?
C25 H25 0.9300 . ?
C17 C18 1.391(17) . ?
C17 H17 0.9300 . ?
C6 C7 1.380(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 C2 1.404(16) . ?
C7 H7 0.9300 . ?
C19 C18 1.490(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



O18 Cd1 O12 131.8(4) . 4_666 ?
O18 Cd1 O19 90.5(5) . . ?
O12 Cd1 O19 84.0(6) 4_666 . ?
O18 Cd1 O17 94.3(5) . . ?
O12 Cd1 O17 88.1(5) 4_666 . ?
O19 Cd1 O17 172.1(5) . . ?
O18 Cd1 O15 80.3(3) . . ?
O12 Cd1 O15 146.8(3) 4_666 . ?
O19 Cd1 O15 88.4(5) . . ?
O17 Cd1 O15 98.6(4) . . ?
O18 Cd1 O16 136.6(4) . . ?
O12 Cd1 O16 90.9(3) 4_666 . ?
O19 Cd1 O16 85.8(4) . . ?
O17 Cd1 O16 95.0(5) . . ?
O15 Cd1 O16 56.3(3) . . ?
O5 Cd2 O14 147.7(3) 2_645 2_655 ?
O5 Cd2 N1 71.8(3) 2_645 2_645 ?
O14 Cd2 N1 102.9(3) 2_655 2_645 ?
O5 Cd2 O9 89.2(3) 2_645 . ?
O14 Cd2 O9 122.6(3) 2_655 . ?
N1 Cd2 O9 103.2(3) 2_645 . ?
O5 Cd2 O13 92.6(3) 2_645 2_655 ?
O14 Cd2 O13 55.2(3) 2_655 2_655 ?
N1 Cd2 O13 89.3(3) 2_645 2_655 ?
O9 Cd2 O13 167.3(3) . 2_655 ?
O5 Cd2 O7 97.1(3) 2_645 . ?
O14 Cd2 O7 86.0(3) 2_655 . ?
N1 Cd2 O7 168.9(3) 2_645 . ?
O9 Cd2 O7 76.9(3) . . ?
O13 Cd2 O7 90.4(3) 2_655 . ?
O5 Cd2 O10 130.8(3) 2_645 . ?
O14 Cd2 O10 78.9(3) 2_655 . ?
N1 Cd2 O10 86.0(3) 2_645 . ?
O9 Cd2 O10 53.2(3) . . ?
O13 Cd2 O10 131.4(3) 2_655 . ?
O7 Cd2 O10 102.5(3) . . ?
O11 Cd3 O3 144.6(3) 2 2_545 ?
O11 Cd3 O7 92.2(3) 2 . ?
O3 Cd3 O7 122.9(3) 2_545 . ?
O11 Cd3 N4 72.2(3) 2 2 ?
O3 Cd3 N4 94.2(3) 2_545 2 ?
O7 Cd3 N4 102.9(3) . 2 ?
O11 Cd3 O9 94.1(3) 2 . ?
O3 Cd3 O9 96.0(3) 2_545 . ?
O7 Cd3 O9 79.3(3) . . ?
N4 Cd3 O9 166.1(3) 2 . ?
O11 Cd3 O4 91.2(3) 2 2_545 ?
O3 Cd3 O4 54.9(3) 2_545 2_545 ?
O7 Cd3 O4 169.3(3) . 2_545 ?
N4 Cd3 O4 87.8(3) 2 2_545 ?
O9 Cd3 O4 90.3(3) . 2_545 ?
O11 Cd3 O8 134.4(4) 2 . ?
O3 Cd3 O8 75.1(3) 2_545 . ?
O7 Cd3 O8 52.3(3) . . ?
N4 Cd3 O8 87.5(4) 2 . ?
O9 Cd3 O8 104.3(4) . . ?
O4 Cd3 O8 129.3(3) 2_545 . ?
C10 O7 Cd3 96.2(7) . . ?
C10 O7 Cd2 118.8(7) . . ?
Cd3 O7 Cd2 102.1(3) . . ?
C14 O5 Cd2 118.0(7) . 2_655 ?
C21 O13 Cd2 90.2(7) . 2_645 ?
Cd1 O18 H18A 110.0 . . ?
Cd1 O18 H18B 108.9 . . ?
H18A O18 H18B 109.5 . . ?
C15 O9 Cd3 117.6(7) . . ?
C15 O9 Cd2 93.5(7) . . ?
Cd3 O9 Cd2 101.5(3) . . ?
C21 O14 Cd2 94.0(7) . 2_645 ?
C19 O11 Cd3 116.6(7) . 2_545 ?
Cd1 O17 H17A 127.8 . . ?
Cd1 O17 H17B 127.7 . . ?
H17A O17 H17B 104.5 . . ?
C8 O4 Cd3 87.4(7) . 2 ?
C10 O8 Cd3 87.9(9) . . ?
C8 O3 Cd3 94.0(7) . 2 ?
Cd1 O19 H19A 110.7 . . ?
Cd1 O19 H19B 110.5 . . ?
H19A O19 H19B 103.2 . . ?
C15 O10 Cd2 92.4(7) . . ?
C28 O16 Cd1 92.4(7) . . ?
C28 O15 Cd1 91.6(7) . . ?
C19 O12 Cd1 106.3(8) . 4_565 ?
N1 N2 C11 109.6(8) . . ?
N1 N2 C9 118.4(9) . . ?
C11 N2 C9 131.7(9) . . ?
C13 N1 N2 105.6(8) . . ?
C13 N1 Cd2 114.1(7) . 2_655 ?
N2 N1 Cd2 139.4(7) . 2_655 ?
N4 N3 C16 111.5(8) . . ?
N4 N3 C20 119.1(8) . . ?
C16 N3 C20 129.0(9) . . ?
C18 N4 N3 104.2(8) . . ?
C18 N4 Cd3 113.2(7) . 2_545 ?
N3 N4 Cd3 141.1(6) . 2_545 ?
O6 C14 O5 122.7(12) . . ?
O6 C14 C13 121.5(12) . . ?
O5 C14 C13 115.6(10) . . ?
N1 C13 C12 110.8(9) . . ?
N1 C13 C14 119.2(10) . . ?
C12 C13 C14 129.9(10) . . ?
C17 C16 N3 107.6(10) . . ?
C17 C16 C15 128.6(11) . . ?
N3 C16 C15 123.8(10) . . ?
O13 C21 O14 120.6(11) . . ?
O13 C21 C22 119.5(11) . . ?
O14 C21 C22 119.9(10) . . ?
O13 C21 Cd2 62.5(6) . 2_645 ?
O14 C21 Cd2 58.1(6) . 2_645 ?
C22 C21 Cd2 178.0(9) . 2_645 ?
C24 C23 C22 120.9(10) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C27 C22 C23 119.3(11) . . ?
C27 C22 C21 119.8(10) . . ?
C23 C22 C21 120.9(10) . . ?
C26 C27 C22 119.4(11) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C6 C5 C4 121.8(11) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
O16 C28 O15 119.2(11) . . ?
O16 C28 C26 121.6(11) . . ?
O15 C28 C26 119.1(11) . . ?
O16 C28 Cd1 60.8(6) . . ?
O15 C28 Cd1 58.7(6) . . ?
C26 C28 Cd1 170.0(9) . . ?
O8 C10 O7 122.5(12) . . ?
O8 C10 C11 119.2(12) . . ?
O7 C10 C11 118.4(10) . . ?
O4 C8 O3 123.7(10) . . ?
O4 C8 C6 118.2(11) . . ?
O3 C8 C6 117.6(10) . . ?
O4 C8 Cd3 65.4(6) . 2 ?
O3 C8 Cd3 58.3(6) . 2 ?
C6 C8 Cd3 171.6(8) . 2 ?
C11 C12 C13 104.5(9) . . ?
C11 C12 H12 127.7 . . ?
C13 C12 H12 127.7 . . ?
C27 C26 C25 120.1(11) . . ?
C27 C26 C28 119.5(10) . . ?
C25 C26 C28 120.4(10) . . ?
C5 C4 C3 116.1(10) . . ?
C5 C4 C9 125.6(10) . . ?
C3 C4 C9 118.2(10) . . ?
N3 C20 C24 112.5(8) . . ?
N3 C20 H20A 109.1 . . ?
C24 C20 H20A 109.1 . . ?
N3 C20 H20B 109.1 . . ?
C24 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
O2 C1 O1 126.0(10) . . ?
O2 C1 C2 122.1(10) . . ?
O1 C1 C2 111.1(10) . . ?
C2 C3 C4 123.5(10) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
O9 C15 O10 120.4(10) . . ?
O9 C15 C16 121.4(10) . . ?
O10 C15 C16 118.2(10) . . ?
C24 C25 C26 119.7(11) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C12 C11 N2 109.4(10) . . ?
C12 C11 C10 127.5(11) . . ?
N2 C11 C10 122.9(10) . . ?
C16 C17 C18 105.0(11) . . ?
C16 C17 H17 127.5 . . ?
C18 C17 H17 127.5 . . ?
C7 C6 C5 120.1(10) . . ?
C7 C6 C8 120.5(10) . . ?
C5 C6 C8 119.3(10) . . ?
N2 C9 C4 110.6(9) . . ?
N2 C9 H9A 109.5 . . ?
C4 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C23 C24 C25 120.5(10) . . ?
C23 C24 C20 123.0(10) . . ?
C25 C24 C20 116.4(10) . . ?
C6 C7 C2 121.8(10) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
O12 C19 O11 122.4(11) . . ?
O12 C19 C18 118.3(12) . . ?
O11 C19 C18 119.3(11) . . ?
N4 C18 C17 111.7(9) . . ?
N4 C18 C19 117.7(10) . . ?
C17 C18 C19 130.6(11) . . ?
C7 C2 C3 116.7(9) . . ?
C7 C2 C1 121.7(10) . . ?
C3 C2 C1 121.5(10) . . ?

_refine_diff_density_max         3.078
_refine_diff_density_min         -3.552
_refine_diff_density_rms         0.318



