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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1030249'
_audit_update_record             
;
2014-10-21 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H33 Cd3 N3 O18'
_chemical_formula_weight         1096.82

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P21/m

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

_cell_length_a                   10.1085(13)
_cell_length_b                   18.918(2)
_cell_length_c                   11.0438(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.984(2)
_cell_angle_gamma                90.00
_cell_volume                     1971.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7296
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9803
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.30
_reflns_number_total             3648
_reflns_number_gt                3290
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0200P] 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         3648
_refine_ls_number_parameters     284
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_restrained_S_all      1.282
_refine_ls_shift/su_max          0.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.66494(3) 0.060262(18) 0.06119(3) 0.01751(19) Uani 1 1 d . . .
Cd2 Cd -0.20198(6) 0.2500 0.09910(6) 0.0286(2) Uani 1 2 d S . .
O1 O 0.5568(4) 0.1160(2) 0.1858(4) 0.0316(9) Uani 1 1 d . . .
O2 O 0.4050(5) 0.0398(3) 0.0659(5) 0.0431(12) Uani 1 1 d . . .
O3 O 0.7019(10) 0.1766(5) 0.9183(9) 0.068(3) Uani 0.61 1 d P . 1
O4 O 0.5558(17) 0.1037(6) 0.8546(13) 0.050(4) Uani 0.49 1 d P . 1
O3' O 0.5903(11) 0.1999(6) 0.9717(11) 0.032(2) Uiso 0.39 1 d P . 2
O4' O 0.5109(14) 0.1215(6) 0.8890(11) 0.046(3) Uani 0.51 1 d P . 2
O5 O -0.0966(4) 0.0497(2) 0.0867(5) 0.0374(11) Uani 1 1 d . . .
O6 O -0.1391(4) 0.1405(2) 0.1878(4) 0.0304(9) Uani 1 1 d . . .
O7 O -0.0175(9) 0.2500 0.0304(9) 0.067(2) Uani 1 2 d SU . .
O8 O 0.7144(6) -0.0275(3) 0.2203(5) 0.0576(15) Uani 1 1 d . . .
O9 O -0.3246(7) 0.2500 0.2397(7) 0.0422(15) Uani 1 2 d S . .
N1 N 0.1191(13) 0.2500 -0.0935(13) 0.114(4) Uani 1 2 d SDU . .
C1 C -0.0533(5) 0.0992(3) 0.1595(5) 0.0220(11) Uani 1 1 d . . .
C2 C 0.1017(5) 0.1152(3) 0.2197(5) 0.0202(11) Uani 1 1 d . . .
C3 C 0.1939(5) 0.0894(3) 0.1630(5) 0.0209(11) Uani 1 1 d . . .
H3 H 0.1602 0.0607 0.0899 0.025 Uiso 1 1 calc R . .
C4 C 0.1517(5) 0.1562(3) 0.3319(5) 0.0195(10) Uani 1 1 d . . .
H4 H 0.0890 0.1732 0.3693 0.023 Uiso 1 1 calc R . .
C5 C 0.2950(5) 0.1713(3) 0.3874(4) 0.0164(10) Uani 1 1 d . . .
C6 C 0.3869(5) 0.1471(3) 0.3285(5) 0.0206(11) Uani 1 1 d . . .
H6 H 0.4828 0.1581 0.3646 0.025 Uiso 1 1 calc R . .
C7 C 0.3369(5) 0.1066(3) 0.2157(5) 0.0223(11) Uani 1 1 d . . .
C8 C 0.3541(5) 0.2137(3) 0.5098(5) 0.0176(10) Uani 1 1 d . . .
C9 C 0.4220(6) 0.1774(3) 0.6272(5) 0.0212(11) Uani 1 1 d . . .
H9 H 0.4212 0.1282 0.6268 0.025 Uiso 1 1 calc R . .
C10 C 0.4903(5) 0.2125(3) 0.7440(5) 0.0200(10) Uani 1 1 d . . .
C11 C 0.5618(7) 0.1688(3) 0.8631(5) 0.0320(13) Uani 1 1 d . . .
C12 C 0.4390(5) 0.0849(3) 0.1511(5) 0.0229(11) Uani 1 1 d . . .
C17 C 0.2579(18) 0.2500 0.004(2) 0.141(7) Uani 1 2 d SDU . .
H17A H 0.2992 0.2961 0.0091 0.211 Uiso 0.50 1 calc PR . .
H17B H 0.3159 0.2158 -0.0178 0.211 Uiso 0.50 1 calc PR . .
H17C H 0.2515 0.2381 0.0863 0.211 Uiso 0.50 1 calc PR . .
C19 C 0.120(3) 0.2500 -0.227(2) 0.177(9) Uani 1 2 d SDU . .
C20 C 0.0009(19) 0.2500 -0.058(2) 0.120(5) Uani 1 2 d SU . .
H20 H -0.0831 0.2500 -0.1293 0.144 Uiso 1 2 calc SR . .
O10 O 0.3387(19) 1.0002(8) 0.5637(13) 0.180(5) Uani 1 1 d U . .
N2 N 0.201(2) 0.9273(12) 0.4011(15) 0.180(7) Uani 1 1 d DU . .
C21 C 0.186(3) 0.9138(13) 0.271(2) 0.212(9) Uani 1 1 d DU . .
H21A H 0.1648 0.9572 0.2224 0.318 Uiso 1 1 calc R . .
H21B H 0.1099 0.8808 0.2332 0.318 Uiso 1 1 calc R . .
H21C H 0.2723 0.8943 0.2680 0.318 Uiso 1 1 calc R . .
C22 C 0.141(3) 0.9065(14) 0.493(2) 0.201(8) Uani 1 1 d DU . .
H22A H 0.1466 0.8560 0.5028 0.302 Uiso 1 1 calc R . .
H22B H 0.0441 0.9212 0.4650 0.302 Uiso 1 1 calc R . .
H22C H 0.1931 0.9282 0.5754 0.302 Uiso 1 1 calc R . .
C23 C 0.310(3) 0.9694(12) 0.457(2) 0.188(13) Uani 1 1 d . . .
H23 H 0.3710 0.9770 0.4127 0.226 Uiso 1 1 calc R . .


_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 O4' 2.294(11) 1_554 ?
Cd1 O1 2.297(4) . ?
Cd1 O4 2.301(13) 1_554 ?
Cd1 O2 2.312(4) 3_655 ?
Cd1 O5 2.333(4) 1_655 ?
Cd1 O8 2.337(5) . ?
Cd1 O6 2.489(4) 1_655 ?
Cd1 C1 2.760(5) 1_655 ?
Cd2 O7 2.251(7) . ?
Cd2 O3' 2.273(11) 1_454 ?
Cd2 O3' 2.273(11) 4_464 ?
Cd2 O6 2.282(4) . ?
Cd2 O6 2.282(4) 4_565 ?
Cd2 O9 2.307(6) . ?
Cd2 O3 2.338(9) 1_454 ?
Cd2 O3 2.338(9) 4_464 ?
O1 C12 1.259(7) . ?
O2 C12 1.225(7) . ?
O2 Cd1 2.312(4) 3_655 ?
O3 C11 1.335(11) . ?
O3 Cd2 2.338(9) 1_656 ?
O4 C11 1.234(14) . ?
O4 Cd1 2.301(13) 1_556 ?
O3' C11 1.274(12) . ?
O3' O4' 1.777(16) . ?
O3' Cd2 2.273(11) 1_656 ?
O4' C11 1.119(13) . ?
O4' Cd1 2.294(11) 1_556 ?
O5 C1 1.209(7) . ?
O5 Cd1 2.333(4) 1_455 ?
O6 C1 1.286(7) . ?
O6 Cd1 2.489(4) 1_455 ?
O7 C20 1.054(19) . ?
N1 C20 1.39(2) . ?
N1 C17 1.430(16) . ?
N1 C19 1.481(18) . ?
C1 C2 1.498(7) . ?
C1 Cd1 2.760(5) 1_455 ?
C2 C3 1.384(7) . ?
C2 C4 1.393(7) . ?
C3 C7 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(7) . ?
C5 C8 1.499(7) . ?
C6 C7 1.394(7) . ?
C6 H6 0.9300 . ?
C7 C12 1.507(7) . ?
C8 C8 1.374(10) 4_565 ?
C8 C9 1.410(7) . ?
C9 C10 1.394(7) . ?
C9 H9 0.9300 . ?
C10 C10 1.420(10) 4_565 ?
C10 C11 1.501(7) . ?
C17 H17A 0.9629 . ?
C17 H17B 0.9629 . ?
C17 H17C 0.9629 . ?
C20 H20 0.9300 . ?
O10 C23 1.25(2) . ?
N2 C23 1.32(3) . ?
N2 C21 1.417(16) . ?
N2 C22 1.411(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4' Cd1 O1 86.4(4) 1_554 . ?
O4' Cd1 O4 19.2(4) 1_554 1_554 ?
O1 Cd1 O4 105.6(4) . 1_554 ?
O4' Cd1 O2 86.6(3) 1_554 3_655 ?
O1 Cd1 O2 129.20(15) . 3_655 ?
O4 Cd1 O2 75.9(3) 1_554 3_655 ?
O4' Cd1 O5 120.5(4) 1_554 1_655 ?
O1 Cd1 O5 131.26(15) . 1_655 ?
O4 Cd1 O5 104.9(4) 1_554 1_655 ?
O2 Cd1 O5 94.67(15) 3_655 1_655 ?
O4' Cd1 O8 151.8(4) 1_554 . ?
O1 Cd1 O8 83.97(19) . . ?
O4 Cd1 O8 153.7(4) 1_554 . ?
O2 Cd1 O8 79.1(2) 3_655 . ?
O5 Cd1 O8 85.1(2) 1_655 . ?
O4' Cd1 O6 109.0(3) 1_554 1_655 ?
O1 Cd1 O6 80.64(13) . 1_655 ?
O4 Cd1 O6 110.0(4) 1_554 1_655 ?
O2 Cd1 O6 148.11(14) 3_655 1_655 ?
O5 Cd1 O6 53.44(13) 1_655 1_655 ?
O8 Cd1 O6 95.60(16) . 1_655 ?
O4' Cd1 C1 119.3(3) 1_554 1_655 ?
O1 Cd1 C1 106.68(15) . 1_655 ?
O4 Cd1 C1 110.8(4) 1_554 1_655 ?
O2 Cd1 C1 120.37(16) 3_655 1_655 ?
O5 Cd1 C1 25.76(15) 1_655 1_655 ?
O8 Cd1 C1 88.89(18) . 1_655 ?
O6 Cd1 C1 27.74(15) 1_655 1_655 ?
O7 Cd2 O3' 119.0(3) . 1_454 ?
O7 Cd2 O3' 119.0(3) . 4_464 ?
O3' Cd2 O3' 49.3(5) 1_454 4_464 ?
O7 Cd2 O6 90.44(14) . . ?
O3' Cd2 O6 86.6(3) 1_454 . ?
O3' Cd2 O6 134.2(3) 4_464 . ?
O7 Cd2 O6 90.44(14) . 4_565 ?
O3' Cd2 O6 134.2(3) 1_454 4_565 ?
O3' Cd2 O6 86.6(3) 4_464 4_565 ?
O6 Cd2 O6 130.4(2) . 4_565 ?
O7 Cd2 O9 159.4(3) . . ?
O3' Cd2 O9 79.4(3) 1_454 . ?
O3' Cd2 O9 79.4(3) 4_464 . ?
O6 Cd2 O9 81.11(12) . . ?
O6 Cd2 O9 81.11(12) 4_565 . ?
O7 Cd2 O3 81.6(3) . 1_454 ?
O3' Cd2 O3 38.3(4) 1_454 1_454 ?
O3' Cd2 O3 73.1(3) 4_464 1_454 ?
O6 Cd2 O3 78.1(2) . 1_454 ?
O6 Cd2 O3 150.7(3) 4_565 1_454 ?
O9 Cd2 O3 114.5(3) . 1_454 ?
O7 Cd2 O3 81.6(3) . 4_464 ?
O3' Cd2 O3 73.1(3) 1_454 4_464 ?
O3' Cd2 O3 38.3(4) 4_464 4_464 ?
O6 Cd2 O3 150.7(3) . 4_464 ?
O6 Cd2 O3 78.1(2) 4_565 4_464 ?
O9 Cd2 O3 114.5(3) . 4_464 ?
O3 Cd2 O3 72.8(5) 1_454 4_464 ?
C12 O1 Cd1 101.8(3) . . ?
C12 O2 Cd1 167.9(5) . 3_655 ?
C11 O3 Cd2 120.3(6) . 1_656 ?
C11 O4 Cd1 106.7(8) . 1_556 ?
C11 O3' O4' 38.8(6) . . ?
C11 O3' Cd2 128.6(7) . 1_656 ?
O4' O3' Cd2 144.4(7) . 1_656 ?
C11 O4' O3' 45.5(6) . . ?
C11 O4' Cd1 112.2(9) . 1_556 ?
O3' O4' Cd1 87.0(6) . 1_556 ?
C1 O5 Cd1 97.3(3) . 1_455 ?
C1 O6 Cd2 123.8(3) . . ?
C1 O6 Cd1 87.9(3) . 1_455 ?
Cd2 O6 Cd1 105.62(15) . 1_455 ?
C20 O7 Cd2 138.8(13) . . ?
C20 N1 C17 119.9(15) . . ?
C20 N1 C19 126.6(17) . . ?
C17 N1 C19 113.5(16) . . ?
O5 C1 O6 121.1(5) . . ?
O5 C1 C2 121.6(5) . . ?
O6 C1 C2 117.3(5) . . ?
O5 C1 Cd1 57.0(3) . 1_455 ?
O6 C1 Cd1 64.3(3) . 1_455 ?
C2 C1 Cd1 175.5(4) . 1_455 ?
C3 C2 C4 120.7(4) . . ?
C3 C2 C1 119.7(5) . . ?
C4 C2 C1 119.7(5) . . ?
C2 C3 C7 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C7 C3 H3 120.2 . . ?
C5 C4 C2 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C2 C4 H4 120.1 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 C8 121.7(4) . . ?
C6 C5 C8 118.7(4) . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C3 C7 C6 119.6(5) . . ?
C3 C7 C12 121.6(5) . . ?
C6 C7 C12 118.8(5) . . ?
C8 C8 C9 119.2(3) 4_565 . ?
C8 C8 C5 122.3(3) 4_565 . ?
C9 C8 C5 118.3(5) . . ?
C10 C9 C8 122.4(5) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C10 118.4(3) . 4_565 ?
C9 C10 C11 118.1(5) . . ?
C10 C10 C11 123.4(3) 4_565 . ?
O4' C11 O4 37.6(8) . . ?
O4' C11 O3' 95.7(9) . . ?
O4 C11 O3' 121.4(9) . . ?
O4' C11 O3 118.8(9) . . ?
O4 C11 O3 99.3(10) . . ?
O3' C11 O3 70.9(7) . . ?
O4' C11 C10 122.9(8) . . ?
O4 C11 C10 119.2(8) . . ?
O3' C11 C10 116.5(7) . . ?
O3 C11 C10 116.0(7) . . ?
O2 C12 O1 122.2(5) . . ?
O2 C12 C7 120.1(5) . . ?
O1 C12 C7 117.6(5) . . ?
N1 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
H17A C17 H17B 109.2 . . ?
N1 C17 H17C 109.8 . . ?
H17A C17 H17C 109.2 . . ?
H17B C17 H17C 109.2 . . ?
O7 C20 N1 136(2) . . ?
O7 C20 H20 112.1 . . ?
N1 C20 H20 112.1 . . ?
C23 N2 C21 111(2) . . ?
C23 N2 C22 109.2(18) . . ?
C21 N2 C22 140(2) . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O10 C23 N2 127(2) . . ?
O10 C23 H23 116.6 . . ?
N2 C23 H23 116.6 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.30
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.179
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.171
####################################################################### 
# 
# 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 1030250'
_audit_update_record             
;
2014-10-21 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 -0.016 0.172 0.626 263 63 ' '
2 -0.099 0.229 0.129 189 56 ' '
3 0.016 0.672 0.874 263 62 ' '
4 0.099 0.729 0.371 189 56 ' '
5 0.401 0.271 0.871 189 56 ' '
6 0.484 0.328 0.374 263 62 ' '
7 0.516 0.828 0.126 263 63 ' '
8 0.599 0.771 0.629 189 56 ' '
_platon_squeeze_details          
;
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H58 Cd4 N4 O29'
_chemical_formula_weight         1748.70

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   18.633(5)
_cell_length_b                   20.399(5)
_cell_length_c                   20.852(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7926(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8394
_exptl_absorpt_correction_T_max  0.8854
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38925
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13861
_reflns_number_gt                13143
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0720P)²+6.0910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_number_reflns         13861
_refine_ls_number_parameters     874
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.827751(18) 0.871960(15) 0.386536(16) 0.02091(9) Uani 1 1 d . . .
Cd3 Cd 0.68851(2) 1.163289(17) 0.364627(17) 0.02572(9) Uani 1 1 d . . .
Cd2 Cd 0.755383(19) 1.036624(17) 0.461702(17) 0.02598(9) Uani 1 1 d . . .
Cd4 Cd 0.19579(2) 1.08593(2) 0.11856(2) 0.03777(11) Uani 1 1 d . . .
O3 O 0.67677(18) 1.04346(17) 0.37290(16) 0.0294(7) Uani 1 1 d . . .
O4 O 0.5766(2) 1.09896(19) 0.3707(3) 0.0486(12) Uani 1 1 d . . .
O13 O 1.16496(18) 0.49108(17) 0.11468(19) 0.0319(8) Uani 1 1 d . . .
O14 O 1.0662(2) 0.43427(18) 0.1160(2) 0.0406(10) Uani 1 1 d . . .
O22 O 0.8294(3) 0.89327(19) 0.2635(2) 0.0465(11) Uani 1 1 d . . .
O21 O 0.8550(2) 0.7987(2) 0.30693(18) 0.0393(10) Uani 1 1 d . . .
O1 O 0.70915(19) 0.8770(2) 0.3734(2) 0.0402(9) Uani 1 1 d . . .
O2 O 0.7007(2) 0.93835(18) 0.46129(19) 0.0346(8) Uani 1 1 d . . .
O23 O 0.8051(3) 0.9021(2) 0.0278(2) 0.0515(12) Uani 1 1 d . . .
O24 O 0.8453(3) 0.8186(2) -0.0327(2) 0.0506(12) Uani 1 1 d . . .
O18 O 0.6790(3) 0.4939(2) -0.0392(3) 0.0604(13) Uani 1 1 d . . .
O17 O 0.7895(3) 0.4634(2) -0.0491(2) 0.0550(12) Uani 1 1 d . . .
O9 O 0.2053(3) 0.8429(3) 0.4476(3) 0.0752(18) Uani 1 1 d . . .
O10 O 0.1262(3) 0.8945(4) 0.3867(4) 0.090(2) Uani 1 1 d . . .
H10A H 0.0970 0.8739 0.4107 0.135 Uiso 1 1 d R . .
O12 O 0.3069(3) 1.0586(2) 0.1960(2) 0.0599(13) Uani 1 1 d . . .
O6 O 0.3257(3) 0.6424(3) 0.2557(2) 0.0744(18) Uani 1 1 d . . .
O20 O 0.6979(3) 0.6836(3) 0.2047(2) 0.0633(14) Uani 1 1 d . . .
O19 O 0.6135(2) 0.6389(3) 0.1429(3) 0.0663(15) Uani 1 1 d . . .
H19A H 0.5860 0.6604 0.1677 0.100 Uiso 1 1 d R . .
O15 O 1.1905(3) 0.6332(4) 0.1872(3) 0.085(2) Uani 1 1 d . . .
O8 O 0.3596(3) 0.71309(19) 0.54672(18) 0.0435(10) Uani 1 1 d . . .
O7 O 0.3527(3) 0.6212(2) 0.4960(2) 0.0521(12) Uani 1 1 d . . .
O5 O 0.3804(3) 0.7225(2) 0.2074(2) 0.0546(13) Uani 1 1 d . . .
O16 O 1.2000(2) 0.6276(2) 0.0843(2) 0.0463(11) Uani 1 1 d . . .
O28 O 0.2055(4) 1.1745(3) 0.1895(3) 0.0789(19) Uani 1 1 d . . .
H28A H 0.2554 1.1842 0.1964 0.118 Uiso 1 1 d R . .
H28C H 0.1820 1.2125 0.1723 0.118 Uiso 1 1 d R . .
O26 O 0.7410(4) 1.2640(3) 0.3727(5) 0.115(3) Uani 1 1 d D . .
O11 O 0.2000(3) 1.0185(2) 0.2003(2) 0.0553(13) Uani 1 1 d . . .
O29 O 0.0761(3) 1.0986(3) 0.1278(4) 0.088(2) Uani 1 1 d D . .
O25 O 0.8273(3) 1.0021(2) 0.5420(2) 0.0527(12) Uani 1 1 d . . .
H25A H 0.8457 1.0394 0.5648 0.079 Uiso 1 1 d R . .
H25B H 0.8664 0.9774 0.5243 0.079 Uiso 1 1 d R . .
O27 O 0.1995(4) 1.1656(3) 0.0457(3) 0.090(2) Uani 1 1 d . . .
H27A H 0.1961 1.1468 0.0035 0.135 Uiso 1 1 d R . .
H27B H 0.1601 1.1950 0.0525 0.135 Uiso 1 1 d R . .
C3 C 0.5542(3) 0.8683(2) 0.3968(2) 0.0263(10) Uani 1 1 d . . .
H3 H 0.5748 0.8283 0.4076 0.032 Uiso 1 1 calc R . .
C7 C 0.5670(3) 0.9839(2) 0.3811(2) 0.0254(10) Uani 1 1 d . . .
C6 C 0.4933(3) 0.9863(2) 0.3661(3) 0.0273(11) Uani 1 1 d . . .
H6 H 0.4727 1.0264 0.3559 0.033 Uiso 1 1 calc R . .
C5 C 0.4502(3) 0.9300(3) 0.3662(2) 0.0256(10) Uani 1 1 d . . .
C4 C 0.4812(3) 0.8704(2) 0.3821(2) 0.0236(9) Uani 1 1 d . . .
C8 C 0.6079(3) 1.0465(2) 0.3755(2) 0.0282(11) Uani 1 1 d . . .
C9 C 0.4413(2) 0.8070(2) 0.3811(2) 0.0244(10) Uani 1 1 d . . .
C10 C 0.4209(3) 0.7810(2) 0.3224(2) 0.0273(11) Uani 1 1 d . . .
H10 H 0.4316 0.8031 0.2846 0.033 Uiso 1 1 calc R . .
C11 C 0.3836(3) 0.7202(3) 0.3204(3) 0.0293(11) Uani 1 1 d . . .
C12 C 0.3677(3) 0.6876(2) 0.3769(3) 0.0274(11) Uani 1 1 d . . .
H12 H 0.3442 0.6474 0.3757 0.033 Uiso 1 1 calc R . .
C14 C 0.4236(3) 0.7741(3) 0.4379(2) 0.0253(10) Uani 1 1 d . . .
H14 H 0.4365 0.7918 0.4773 0.030 Uiso 1 1 calc R . .
C25 C 1.0973(3) 0.4877(2) 0.1143(3) 0.0282(11) Uani 1 1 d . . .
C47 C 0.8501(3) 0.8345(3) 0.2586(3) 0.0312(12) Uani 1 1 d . . .
C43 C 0.8668(3) 0.8067(2) 0.1957(3) 0.0260(11) Uani 1 1 d . . .
C44 C 0.8431(3) 0.8377(3) 0.1393(2) 0.0271(10) Uani 1 1 d . . .
H44 H 0.8164 0.8761 0.1422 0.033 Uiso 1 1 calc R . .
C42 C 0.9078(3) 0.7497(3) 0.1900(2) 0.0264(11) Uani 1 1 d . . .
H42 H 0.9257 0.7296 0.2268 0.032 Uiso 1 1 calc R . .
C41 C 0.9222(2) 0.7222(2) 0.1297(2) 0.0216(10) Uani 1 1 d . . .
C46 C 0.8975(3) 0.7535(2) 0.0754(3) 0.0269(11) Uani 1 1 d . . .
H46 H 0.9069 0.7352 0.0354 0.032 Uiso 1 1 calc R . .
C29 C 0.9657(3) 0.6601(2) 0.1250(2) 0.0229(10) Uani 1 1 d . . .
C28 C 0.9355(3) 0.5991(2) 0.1090(3) 0.0256(10) Uani 1 1 d . . .
C27 C 0.9794(3) 0.5455(2) 0.1076(3) 0.0287(11) Uani 1 1 d . . .
H27 H 0.9591 0.5046 0.0997 0.034 Uiso 1 1 calc R . .
C45 C 0.8590(3) 0.8114(3) 0.0790(3) 0.0300(11) Uani 1 1 d . . .
C48 C 0.8346(3) 0.8473(3) 0.0201(3) 0.0314(11) Uani 1 1 d . . .
C38 C 0.8047(3) 0.6207(2) 0.1325(3) 0.0300(11) Uani 1 1 d . . .
H38 H 0.8182 0.6476 0.1665 0.036 Uiso 1 1 calc R . .
C37 C 0.7324(3) 0.6118(2) 0.1194(3) 0.0292(11) Uani 1 1 d . . .
C36 C 0.7121(3) 0.5725(3) 0.0676(3) 0.0354(12) Uani 1 1 d . . .
H36 H 0.6638 0.5678 0.0577 0.042 Uiso 1 1 calc R . .
C35 C 0.7634(3) 0.5404(3) 0.0307(3) 0.0339(12) Uani 1 1 d . . .
C34 C 0.8357(3) 0.5507(2) 0.0446(3) 0.0337(12) Uani 1 1 d . . .
H34 H 0.8703 0.5307 0.0191 0.040 Uiso 1 1 calc R . .
C17 C 0.3727(3) 0.9372(2) 0.3484(2) 0.0264(11) Uani 1 1 d . . .
C18 C 0.3197(3) 0.9063(2) 0.3846(3) 0.0282(10) Uani 1 1 d . . .
H18 H 0.3318 0.8818 0.4206 0.034 Uiso 1 1 calc R . .
C19 C 0.2473(3) 0.9128(3) 0.3656(3) 0.0302(11) Uani 1 1 d . . .
C20 C 0.2295(3) 0.9506(3) 0.3135(3) 0.0330(12) Uani 1 1 d . . .
H20 H 0.1816 0.9554 0.3018 0.040 Uiso 1 1 calc R . .
C21 C 0.2822(3) 0.9814(3) 0.2785(3) 0.0322(12) Uani 1 1 d . . .
C1 C 0.6764(3) 0.9140(2) 0.4118(3) 0.0275(11) Uani 1 1 d . . .
C22 C 0.3536(3) 0.9748(3) 0.2969(3) 0.0302(11) Uani 1 1 d . . .
H22 H 0.3890 0.9964 0.2737 0.036 Uiso 1 1 calc R . .
C30 C 1.0391(3) 0.6648(2) 0.1350(2) 0.0250(10) Uani 1 1 d . . .
H30 H 1.0589 0.7051 0.1461 0.030 Uiso 1 1 calc R . .
C31 C 1.0838(3) 0.6107(3) 0.1286(2) 0.0266(11) Uani 1 1 d . . .
C26 C 1.0543(3) 0.5497(2) 0.1174(3) 0.0274(10) Uani 1 1 d . . .
C33 C 0.8577(3) 0.5904(3) 0.0959(3) 0.0298(11) Uani 1 1 d . . .
C39 C 0.7427(3) 0.4962(3) -0.0236(3) 0.0374(12) Uani 1 1 d . . .
C23 C 0.1909(3) 0.8788(4) 0.4040(3) 0.0477(16) Uani 1 1 d . . .
C2 C 0.5967(2) 0.9236(2) 0.3959(2) 0.0241(10) Uani 1 1 d . . .
C13 C 0.3867(3) 0.7149(2) 0.4354(2) 0.0243(10) Uani 1 1 d . . .
C24 C 0.2615(3) 1.0230(3) 0.2214(3) 0.0392(14) Uani 1 1 d . . .
C15 C 0.3624(3) 0.6926(3) 0.2569(3) 0.0341(13) Uani 1 1 d . . .
C16 C 0.3650(3) 0.6812(3) 0.4957(3) 0.0283(11) Uani 1 1 d . . .
C40 C 0.6784(3) 0.6473(3) 0.1596(3) 0.0431(14) Uani 1 1 d . . .
C32 C 1.1632(3) 0.6228(3) 0.1353(3) 0.0392(14) Uani 1 1 d . . .
N3 N 0.7619(4) 0.9976(4) 0.7480(3) 0.076(2) Uani 1 1 d D . .
H3A H 0.7352 1.0276 0.7689 0.091 Uiso 1 1 calc R . .
H3B H 0.7723 0.9656 0.7762 0.091 Uiso 1 1 calc R . .
C57 C 0.8282(6) 1.0283(6) 0.7294(5) 0.114(4) Uani 1 1 d D . .
H57A H 0.8528 1.0439 0.7669 0.171 Uiso 1 1 calc R . .
H57B H 0.8182 1.0646 0.7014 0.171 Uiso 1 1 calc R . .
H57C H 0.8579 0.9971 0.7074 0.171 Uiso 1 1 calc R . .
C58 C 0.7185(9) 0.9697(6) 0.6977(8) 0.165(8) Uani 1 1 d D . .
H58A H 0.6770 0.9491 0.7161 0.247 Uiso 1 1 calc R . .
H58B H 0.7460 0.9377 0.6746 0.247 Uiso 1 1 calc R . .
H58C H 0.7035 1.0037 0.6688 0.247 Uiso 1 1 calc R . .
N4 N 0.4068(5) 0.1075(5) 0.0970(7) 0.136(4) Uani 1 1 d DU . .
H4A H 0.4131 0.1041 0.0543 0.163 Uiso 1 1 calc R . .
H4B H 0.3697 0.0816 0.1082 0.163 Uiso 1 1 calc R . .
C55 C 0.0326(6) 1.0608(7) 0.1507(6) 0.193(6) Uani 1 1 d DU . .
N2 N -0.0014(8) 1.0183(8) 0.1068(6) 0.210(6) Uani 1 1 d DU . .
C53 C 0.0045(9) 1.0436(10) 0.0423(5) 0.182(7) Uani 1 1 d DU . .
H53A H 0.0434 1.0744 0.0402 0.274 Uiso 1 1 calc R . .
H53B H -0.0395 1.0652 0.0307 0.274 Uiso 1 1 calc R . .
H53C H 0.0134 1.0081 0.0132 0.274 Uiso 1 1 calc R . .
C54 C -0.0508(11) 0.9713(10) 0.1348(11) 0.242(9) Uani 1 1 d DU . .
H54A H -0.0396 0.9654 0.1794 0.363 Uiso 1 1 calc R . .
H54B H -0.0463 0.9301 0.1129 0.363 Uiso 1 1 calc R . .
H54C H -0.0990 0.9872 0.1306 0.363 Uiso 1 1 calc R . .
N1 N 0.8415(7) 1.3261(7) 0.3655(11) 0.205(7) Uani 1 1 d DU . .
C51 C 0.7891(8) 1.2905(8) 0.4006(10) 0.200(7) Uani 1 1 d DU . .
C52 C 0.8109(13) 1.2889(10) 0.4693(10) 0.236(9) Uani 1 1 d DU . .
H52A H 0.7775 1.2626 0.4931 0.354 Uiso 1 1 calc R . .
H52B H 0.8112 1.3327 0.4861 0.354 Uiso 1 1 calc R . .
H52C H 0.8581 1.2703 0.4729 0.354 Uiso 1 1 calc R . .
C50 C 0.8945(9) 1.3660(8) 0.3955(13) 0.228(9) Uani 1 1 d DU . .
H50A H 0.9081 1.3468 0.4357 0.342 Uiso 1 1 calc R . .
H50B H 0.8752 1.4090 0.4027 0.342 Uiso 1 1 calc R . .
H50C H 0.9358 1.3691 0.3681 0.342 Uiso 1 1 calc R . .
C49 C 0.8250(15) 1.3482(13) 0.3017(12) 0.270(10) Uani 1 1 d DU . .
H49A H 0.8653 1.3719 0.2847 0.405 Uiso 1 1 calc R . .
H49B H 0.7838 1.3764 0.3030 0.405 Uiso 1 1 calc R . .
H49C H 0.8150 1.3111 0.2749 0.405 Uiso 1 1 calc R . .
C60 C 0.3912(8) 0.1739(5) 0.1135(8) 0.134(5) Uani 1 1 d DU . .
H60A H 0.3448 0.1856 0.0972 0.201 Uiso 1 1 calc R . .
H60B H 0.4269 0.2022 0.0952 0.201 Uiso 1 1 calc R . .
H60C H 0.3915 0.1786 0.1594 0.201 Uiso 1 1 calc R . .
C59 C 0.4712(8) 0.0862(10) 0.1300(11) 0.203(7) Uani 1 1 d DU . .
H59A H 0.4805 0.0411 0.1201 0.304 Uiso 1 1 calc R . .
H59B H 0.4647 0.0911 0.1754 0.304 Uiso 1 1 calc R . .
H59C H 0.5111 0.1125 0.1163 0.304 Uiso 1 1 calc R . .
C56 C 0.0224(8) 1.0340(11) 0.2158(6) 0.186(7) Uani 1 1 d DU . .
H56A H 0.0482 1.0604 0.2462 0.279 Uiso 1 1 calc R . .
H56B H 0.0400 0.9898 0.2173 0.279 Uiso 1 1 calc R . .
H56C H -0.0278 1.0343 0.2264 0.279 Uiso 1 1 calc R . .


_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 2.229(4) . ?
Cd1 O21 2.291(4) . ?
Cd1 O8 2.302(4) 3_566 ?
Cd1 O14 2.350(4) 4_755 ?
Cd1 O13 2.434(3) 4_755 ?
Cd1 O7 2.497(5) 3_566 ?
Cd1 O22 2.603(4) . ?
Cd1 C25 2.743(5) 4_755 ?
Cd3 O24 2.261(4) 2_675 ?
Cd3 O26 2.281(6) . ?
Cd3 O5 2.316(4) 4_655 ?
Cd3 O16 2.445(5) 4_755 ?
Cd3 O3 2.460(3) . ?
Cd3 O4 2.468(4) . ?
Cd3 O6 2.559(6) 4_655 ?
Cd3 O15 2.575(7) 4_755 ?
Cd2 O23 2.176(4) 2_675 ?
Cd2 O2 2.248(4) . ?
Cd2 O16 2.249(4) 4_755 ?
Cd2 O25 2.256(4) . ?
Cd2 O3 2.365(3) . ?
Cd2 O13 2.367(4) 4_755 ?
Cd4 O11 2.191(4) . ?
Cd4 O27 2.226(5) . ?
Cd4 O29 2.254(5) . ?
Cd4 O18 2.342(5) 3_465 ?
Cd4 O28 2.342(5) . ?
Cd4 O17 2.482(5) 3_465 ?
Cd4 C39 2.737(6) 3_465 ?
O3 C8 1.286(6) . ?
O4 C8 1.223(6) . ?
O13 C25 1.262(6) . ?
O13 Cd2 2.367(4) 4_745 ?
O13 Cd1 2.434(3) 4_745 ?
O14 C25 1.235(6) . ?
O14 Cd1 2.350(4) 4_745 ?
O22 C47 1.263(7) . ?
O21 C47 1.249(7) . ?
O1 C1 1.259(7) . ?
O2 C1 1.231(6) . ?
O23 C48 1.256(7) . ?
O23 Cd2 2.176(4) 2_674 ?
O24 C48 1.264(7) . ?
O24 Cd3 2.261(4) 2_674 ?
O18 C39 1.232(8) . ?
O18 Cd4 2.342(5) 3_565 ?
O17 C39 1.220(8) . ?
O17 Cd4 2.482(5) 3_565 ?
O9 C23 1.197(8) . ?
O10 C23 1.300(8) . ?
O10 H10A 0.8500 . ?
O12 C24 1.234(8) . ?
O6 C15 1.232(8) . ?
O6 Cd3 2.559(6) 4_645 ?
O20 C40 1.250(8) . ?
O19 C40 1.271(8) . ?
O19 H19A 0.8500 . ?
O15 C32 1.215(8) . ?
O15 Cd3 2.575(7) 4_745 ?
O8 C16 1.251(7) . ?
O8 Cd1 2.302(4) 3_466 ?
O7 C16 1.246(7) . ?
O7 Cd1 2.497(5) 3_466 ?
O5 C15 1.245(8) . ?
O5 Cd3 2.316(4) 4_645 ?
O16 C32 1.269(8) . ?
O16 Cd2 2.249(4) 4_745 ?
O16 Cd3 2.445(5) 4_745 ?
O28 H28A 0.9598 . ?
O28 H28C 0.9602 . ?
O26 C51 1.198(9) . ?
O11 C24 1.231(8) . ?
O29 C55 1.216(9) . ?
O25 H25A 0.9604 . ?
O25 H25B 0.9602 . ?
O27 H27A 0.9601 . ?
O27 H27B 0.9599 . ?
C3 C2 1.379(7) . ?
C3 C4 1.396(7) . ?
C3 H3 0.9300 . ?
C7 C2 1.382(7) . ?
C7 C6 1.409(7) . ?
C7 C8 1.493(7) . ?
C6 C5 1.401(7) . ?
C6 H6 0.9300 . ?
C5 C4 1.386(7) . ?
C5 C17 1.497(7) . ?
C4 C9 1.491(7) . ?
C9 C10 1.388(7) . ?
C9 C14 1.401(7) . ?
C10 C11 1.423(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(8) . ?
C11 C15 1.492(7) . ?
C12 C13 1.387(7) . ?
C12 H12 0.9300 . ?
C14 C13 1.389(7) . ?
C14 H14 0.9300 . ?
C25 C26 1.498(7) . ?
C25 Cd1 2.743(5) 4_745 ?
C47 C43 1.462(7) . ?
C43 C42 1.396(7) . ?
C43 C44 1.406(7) . ?
C44 C45 1.399(8) . ?
C44 H44 0.9300 . ?
C42 C41 1.405(7) . ?
C42 H42 0.9300 . ?
C41 C46 1.379(7) . ?
C41 C29 1.506(6) . ?
C46 C45 1.385(7) . ?
C46 H46 0.9300 . ?
C29 C30 1.386(7) . ?
C29 C28 1.405(7) . ?
C28 C27 1.366(7) . ?
C28 C33 1.486(7) . ?
C27 C26 1.415(7) . ?
C27 H27 0.9300 . ?
C45 C48 1.500(7) . ?
C38 C37 1.387(7) . ?
C38 C33 1.393(7) . ?
C38 H38 0.9300 . ?
C37 C36 1.397(8) . ?
C37 C40 1.495(8) . ?
C36 C35 1.391(8) . ?
C36 H36 0.9300 . ?
C35 C34 1.393(8) . ?
C35 C39 1.498(8) . ?
C34 C33 1.404(8) . ?
C34 H34 0.9300 . ?
C17 C22 1.366(7) . ?
C17 C18 1.395(7) . ?
C18 C19 1.411(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(8) . ?
C19 C23 1.492(8) . ?
C20 C21 1.374(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(8) . ?
C21 C24 1.513(8) . ?
C1 C2 1.534(6) . ?
C22 H22 0.9300 . ?
C30 C31 1.389(7) . ?
C30 H30 0.9300 . ?
C31 C26 1.379(7) . ?
C31 C32 1.507(8) . ?
C39 Cd4 2.737(6) 3_565 ?
C13 C16 1.489(7) . ?
N3 C57 1.439(8) . ?
N3 C58 1.443(9) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
N4 C60 1.428(9) . ?
N4 C59 1.450(9) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C55 N2 1.409(9) . ?
C55 C56 1.477(9) . ?
N2 C53 1.445(9) . ?
N2 C54 1.452(10) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N1 C51 1.420(10) . ?
N1 C50 1.424(9) . ?
N1 C49 1.439(10) . ?
C51 C52 1.489(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 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 O21 99.26(16) . . ?
O1 Cd1 O8 111.35(17) . 3_566 ?
O21 Cd1 O8 83.63(14) . 3_566 ?
O1 Cd1 O14 143.71(15) . 4_755 ?
O21 Cd1 O14 98.62(16) . 4_755 ?
O8 Cd1 O14 101.81(16) 3_566 4_755 ?
O1 Cd1 O13 90.48(14) . 4_755 ?
O21 Cd1 O13 129.17(14) . 4_755 ?
O8 Cd1 O13 138.11(14) 3_566 4_755 ?
O14 Cd1 O13 54.05(12) 4_755 4_755 ?
O1 Cd1 O7 107.61(17) . 3_566 ?
O21 Cd1 O7 134.90(14) . 3_566 ?
O8 Cd1 O7 53.21(13) 3_566 3_566 ?
O14 Cd1 O7 80.52(17) 4_755 3_566 ?
O13 Cd1 O7 86.78(13) 4_755 3_566 ?
O1 Cd1 O22 83.28(16) . . ?
O21 Cd1 O22 52.56(13) . . ?
O8 Cd1 O22 135.97(13) 3_566 . ?
O14 Cd1 O22 82.96(16) 4_755 . ?
O13 Cd1 O22 79.77(13) 4_755 . ?
O7 Cd1 O22 162.84(15) 3_566 . ?
O1 Cd1 C25 117.67(15) . 4_755 ?
O21 Cd1 C25 116.38(16) . 4_755 ?
O8 Cd1 C25 121.43(16) 3_566 4_755 ?
O14 Cd1 C25 26.67(14) 4_755 4_755 ?
O13 Cd1 C25 27.39(14) 4_755 4_755 ?
O7 Cd1 C25 82.13(16) 3_566 4_755 ?
O22 Cd1 C25 81.03(15) . 4_755 ?
O24 Cd3 O26 84.4(3) 2_675 . ?
O24 Cd3 O5 111.95(17) 2_675 4_655 ?
O26 Cd3 O5 79.4(2) . 4_655 ?
O24 Cd3 O16 82.74(16) 2_675 4_755 ?
O26 Cd3 O16 82.6(2) . 4_755 ?
O5 Cd3 O16 155.32(17) 4_655 4_755 ?
O24 Cd3 O3 94.08(15) 2_675 . ?
O26 Cd3 O3 158.1(2) . . ?
O5 Cd3 O3 120.96(15) 4_655 . ?
O16 Cd3 O3 75.48(12) 4_755 . ?
O24 Cd3 O4 78.62(19) 2_675 . ?
O26 Cd3 O4 146.9(2) . . ?
O5 Cd3 O4 80.91(17) 4_655 . ?
O16 Cd3 O4 122.52(14) 4_755 . ?
O3 Cd3 O4 52.62(12) . . ?
O24 Cd3 O6 157.86(18) 2_675 4_655 ?
O26 Cd3 O6 105.4(3) . 4_655 ?
O5 Cd3 O6 52.67(16) 4_655 4_655 ?
O16 Cd3 O6 117.72(16) 4_755 4_655 ?
O3 Cd3 O6 83.92(16) . 4_655 ?
O4 Cd3 O6 82.8(2) . 4_655 ?
O24 Cd3 O15 132.89(17) 2_675 4_755 ?
O26 Cd3 O15 82.5(3) . 4_755 ?
O5 Cd3 O15 109.73(18) 4_655 4_755 ?
O16 Cd3 O15 50.79(16) 4_755 4_755 ?
O3 Cd3 O15 82.55(17) . 4_755 ?
O4 Cd3 O15 129.41(19) . 4_755 ?
O6 Cd3 O15 68.85(18) 4_655 4_755 ?
O23 Cd2 O2 106.26(17) 2_675 . ?
O23 Cd2 O16 89.30(17) 2_675 4_755 ?
O2 Cd2 O16 154.37(16) . 4_755 ?
O23 Cd2 O25 90.99(17) 2_675 . ?
O2 Cd2 O25 89.62(15) . . ?
O16 Cd2 O25 110.77(18) 4_755 . ?
O23 Cd2 O3 98.11(16) 2_675 . ?
O2 Cd2 O3 76.65(12) . . ?
O16 Cd2 O3 81.15(15) 4_755 . ?
O25 Cd2 O3 165.19(13) . . ?
O23 Cd2 O13 167.62(16) 2_675 4_755 ?
O2 Cd2 O13 86.07(13) . 4_755 ?
O16 Cd2 O13 78.75(14) 4_755 4_755 ?
O25 Cd2 O13 90.25(16) . 4_755 ?
O3 Cd2 O13 83.38(13) . 4_755 ?
O11 Cd4 O27 171.1(2) . . ?
O11 Cd4 O29 92.3(3) . . ?
O27 Cd4 O29 90.3(3) . . ?
O11 Cd4 O18 96.8(2) . 3_465 ?
O27 Cd4 O18 91.7(2) . 3_465 ?
O29 Cd4 O18 90.4(2) . 3_465 ?
O11 Cd4 O28 89.5(2) . . ?
O27 Cd4 O28 82.3(2) . . ?
O29 Cd4 O28 86.2(3) . . ?
O18 Cd4 O28 173.07(18) 3_465 . ?
O11 Cd4 O17 100.02(18) . 3_465 ?
O27 Cd4 O17 82.86(19) . 3_465 ?
O29 Cd4 O17 142.4(2) . 3_465 ?
O18 Cd4 O17 53.10(16) 3_465 3_465 ?
O28 Cd4 O17 128.8(2) . 3_465 ?
O11 Cd4 C39 99.59(19) . 3_465 ?
O27 Cd4 C39 86.74(18) . 3_465 ?
O29 Cd4 C39 116.6(2) . 3_465 ?
O18 Cd4 C39 26.64(18) 3_465 3_465 ?
O28 Cd4 C39 154.7(2) . 3_465 ?
O17 Cd4 C39 26.46(16) 3_465 3_465 ?
C8 O3 Cd2 126.0(3) . . ?
C8 O3 Cd3 92.5(3) . . ?
Cd2 O3 Cd3 93.35(12) . . ?
C8 O4 Cd3 93.8(3) . . ?
C25 O13 Cd2 130.0(3) . 4_745 ?
C25 O13 Cd1 90.1(3) . 4_745 ?
Cd2 O13 Cd1 110.48(14) 4_745 4_745 ?
C25 O14 Cd1 94.7(3) . 4_745 ?
C47 O22 Cd1 85.7(3) . . ?
C47 O21 Cd1 100.7(3) . . ?
C1 O1 Cd1 115.5(3) . . ?
C1 O2 Cd2 122.0(3) . . ?
C48 O23 Cd2 131.1(4) . 2_674 ?
C48 O24 Cd3 134.9(4) . 2_674 ?
C39 O18 Cd4 94.9(4) . 3_565 ?
C39 O17 Cd4 88.5(4) . 3_565 ?
C23 O10 H10A 107.9 . . ?
C15 O6 Cd3 86.4(4) . 4_645 ?
C40 O19 H19A 109.7 . . ?
C32 O15 Cd3 91.9(5) . 4_745 ?
C16 O8 Cd1 98.3(3) . 3_466 ?
C16 O7 Cd1 89.1(3) . 3_466 ?
C15 O5 Cd3 97.6(4) . 4_645 ?
C32 O16 Cd2 119.6(3) . 4_745 ?
C32 O16 Cd3 96.7(4) . 4_745 ?
Cd2 O16 Cd3 96.74(15) 4_745 4_745 ?
Cd4 O28 H28A 109.2 . . ?
Cd4 O28 H28C 110.5 . . ?
H28A O28 H28C 109.5 . . ?
C51 O26 Cd3 139.7(11) . . ?
C24 O11 Cd4 105.3(4) . . ?
C55 O29 Cd4 128.3(7) . . ?
Cd2 O25 H25A 109.5 . . ?
Cd2 O25 H25B 109.3 . . ?
H25A O25 H25B 109.5 . . ?
Cd4 O27 H27A 109.4 . . ?
Cd4 O27 H27B 109.4 . . ?
H27A O27 H27B 109.5 . . ?
C2 C3 C4 122.1(5) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C2 C7 C6 118.1(4) . . ?
C2 C7 C8 125.1(4) . . ?
C6 C7 C8 116.8(4) . . ?
C5 C6 C7 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C17 123.2(4) . . ?
C6 C5 C17 118.2(5) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 C9 123.4(4) . . ?
C3 C4 C9 117.5(4) . . ?
O4 C8 O3 121.1(5) . . ?
O4 C8 C7 120.8(4) . . ?
O3 C8 C7 118.1(4) . . ?
C10 C9 C14 119.8(4) . . ?
C10 C9 C4 118.7(4) . . ?
C14 C9 C4 121.5(4) . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 C15 121.2(5) . . ?
C10 C11 C15 119.0(5) . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C14 C9 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
O14 C25 O13 121.1(4) . . ?
O14 C25 C26 119.5(4) . . ?
O13 C25 C26 119.2(4) . . ?
O14 C25 Cd1 58.6(2) . 4_745 ?
O13 C25 Cd1 62.5(2) . 4_745 ?
C26 C25 Cd1 177.2(4) . 4_745 ?
O21 C47 O22 120.9(5) . . ?
O21 C47 C43 118.8(5) . . ?
O22 C47 C43 120.3(5) . . ?
C42 C43 C44 118.4(5) . . ?
C42 C43 C47 121.0(5) . . ?
C44 C43 C47 120.5(5) . . ?
C45 C44 C43 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C43 C42 C41 120.9(5) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C46 C41 C42 119.1(4) . . ?
C46 C41 C29 121.1(4) . . ?
C42 C41 C29 119.8(4) . . ?
C41 C46 C45 121.5(5) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 C41 117.6(4) . . ?
C28 C29 C41 123.0(4) . . ?
C27 C28 C29 118.4(4) . . ?
C27 C28 C33 118.9(5) . . ?
C29 C28 C33 122.7(4) . . ?
C28 C27 C26 122.6(4) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C46 C45 C44 119.1(5) . . ?
C46 C45 C48 121.9(5) . . ?
C44 C45 C48 119.0(4) . . ?
O23 C48 O24 126.3(5) . . ?
O23 C48 C45 117.6(5) . . ?
O24 C48 C45 116.1(5) . . ?
C37 C38 C33 121.5(5) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C38 C37 C36 119.4(5) . . ?
C38 C37 C40 118.6(5) . . ?
C36 C37 C40 121.9(5) . . ?
C35 C36 C37 120.8(5) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C36 C35 C34 118.6(5) . . ?
C36 C35 C39 121.7(5) . . ?
C34 C35 C39 119.7(5) . . ?
C35 C34 C33 121.9(5) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C22 C17 C18 119.5(5) . . ?
C22 C17 C5 120.1(5) . . ?
C18 C17 C5 120.4(5) . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 C23 121.0(5) . . ?
C18 C19 C23 118.6(5) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 C24 119.5(5) . . ?
C22 C21 C24 121.0(5) . . ?
O2 C1 O1 126.6(5) . . ?
O2 C1 C2 119.1(5) . . ?
O1 C1 C2 114.1(4) . . ?
C17 C22 C21 121.4(5) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C29 C30 C31 121.5(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C30 119.7(5) . . ?
C26 C31 C32 123.7(4) . . ?
C30 C31 C32 116.7(5) . . ?
C31 C26 C27 118.1(4) . . ?
C31 C26 C25 123.8(4) . . ?
C27 C26 C25 118.1(4) . . ?
C38 C33 C34 117.8(5) . . ?
C38 C33 C28 122.5(5) . . ?
C34 C33 C28 119.7(5) . . ?
O17 C39 O18 123.5(6) . . ?
O17 C39 C35 118.4(5) . . ?
O18 C39 C35 118.1(6) . . ?
O17 C39 Cd4 65.0(3) . 3_565 ?
O18 C39 Cd4 58.5(3) . 3_565 ?
C35 C39 Cd4 175.9(4) . 3_565 ?
O9 C23 O10 124.7(7) . . ?
O9 C23 C19 122.3(6) . . ?
O10 C23 C19 113.0(6) . . ?
C3 C2 C7 120.1(4) . . ?
C3 C2 C1 116.6(4) . . ?
C7 C2 C1 123.3(4) . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 C16 119.1(4) . . ?
C14 C13 C16 120.3(4) . . ?
O11 C24 O12 121.9(6) . . ?
O11 C24 C21 118.5(6) . . ?
O12 C24 C21 119.5(6) . . ?
O6 C15 O5 122.7(5) . . ?
O6 C15 C11 118.5(5) . . ?
O5 C15 C11 118.7(5) . . ?
O7 C16 O8 119.4(5) . . ?
O7 C16 C13 120.6(5) . . ?
O8 C16 C13 120.0(4) . . ?
O20 C40 O19 124.2(6) . . ?
O20 C40 C37 120.8(6) . . ?
O19 C40 C37 114.9(6) . . ?
O15 C32 O16 120.5(6) . . ?
O15 C32 C31 121.4(6) . . ?
O16 C32 C31 117.8(5) . . ?
C57 N3 C58 117.2(10) . . ?
C57 N3 H3A 108.0 . . ?
C58 N3 H3A 108.0 . . ?
C57 N3 H3B 108.0 . . ?
C58 N3 H3B 108.0 . . ?
H3A N3 H3B 107.2 . . ?
N3 C57 H57A 109.5 . . ?
N3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N3 C58 H58A 109.5 . . ?
N3 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N3 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 N4 C59 109.7(14) . . ?
C60 N4 H4A 109.7 . . ?
C59 N4 H4A 109.7 . . ?
C60 N4 H4B 109.7 . . ?
C59 N4 H4B 109.7 . . ?
H4A N4 H4B 108.2 . . ?
O29 C55 N2 115.7(13) . . ?
O29 C55 C56 133.0(16) . . ?
N2 C55 C56 108.1(12) . . ?
C55 N2 C53 110.5(13) . . ?
C55 N2 C54 115.5(14) . . ?
C53 N2 C54 131.1(17) . . ?
N2 C53 H53A 109.5 . . ?
N2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N2 C54 H54A 109.5 . . ?
N2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 N1 C50 122.9(17) . . ?
C51 N1 C49 119.4(17) . . ?
C50 N1 C49 112(2) . . ?
O26 C51 N1 119.6(15) . . ?
O26 C51 C52 131.5(18) . . ?
N1 C51 C52 108.6(14) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N1 C50 H50A 109.5 . . ?
N1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N1 C49 H49A 109.5 . . ?
N1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C60 H60A 109.5 . . ?
N4 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N4 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C59 H59A 109.5 . . ?
N4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.949
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.112
