# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1581234'
_audit_update_record             
;
2017-10-21 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H37 Cd2 N4 O11.50'
_chemical_formula_weight         862.44

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   14.3482(17)
_cell_length_b                   13.7645(16)
_cell_length_c                   18.792(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.701(2)
_cell_angle_gamma                90.00
_cell_volume                     3707.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9314
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            clourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1732
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6376
_exptl_absorpt_correction_T_max  0.6706
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42060
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6510
_reflns_number_gt                5833
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0916P)²+20.5631P] 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         6510
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.49795(3) 0.04155(3) 0.22790(2) 0.02429(16) Uani 1 1 d . . .
Cd2 Cd 0.57428(3) 0.20061(3) 0.37077(2) 0.02886(16) Uani 1 1 d . . .
N1 N 0.5128(12) 0.2471(12) 0.5835(7) 0.140(5) Uani 1 1 d . . .
N2 N 0.8146(13) 0.3354(17) 0.4962(10) 0.085(5) Uani 0.50 1 d P A 1
N3 N 0.3919(14) 0.4668(13) 0.3316(12) 0.086(5) Uani 0.50 1 d P B 1
N4 N 0.8108(14) 0.2501(18) 0.5071(11) 0.091(6) Uani 0.50 1 d P C 2
N5 N 0.7960(13) 0.3917(17) 0.4382(10) 0.089(5) Uani 0.50 1 d P C 2
N6 N 0.4449(15) 0.5023(15) 0.2001(13) 0.097(6) Uani 0.50 1 d P D 2
N7 N 0.5916(14) 0.5864(14) 0.2122(12) 0.091(5) Uani 0.50 1 d P D 2
O1 O 0.4482(3) -0.0666(4) 0.1409(2) 0.0453(11) Uani 1 1 d . . .
O2 O 0.3899(4) -0.0861(4) 0.2460(3) 0.0538(14) Uani 1 1 d . . .
O3 O 0.4424(3) 0.1219(3) 0.3236(2) 0.0308(9) Uani 1 1 d . . .
O4 O 0.3563(3) 0.1521(4) 0.2258(2) 0.0455(11) Uani 1 1 d . . .
O5 O 0.5742(3) 0.1451(4) 0.1658(2) 0.0451(11) Uani 1 1 d . . .
O6 O 0.6246(4) 0.2310(4) 0.2603(2) 0.0519(13) Uani 1 1 d . . .
O7 O 0.6236(4) -0.0252(4) 0.2803(2) 0.0460(12) Uani 1 1 d . . .
O8 O 0.6374(4) 0.0529(3) 0.3839(2) 0.0485(13) Uani 1 1 d . . .
O9 O 0.5120(5) 0.1743(5) 0.4790(3) 0.0649(15) Uani 1 1 d . . .
O10 O 0.6956(5) 0.2704(6) 0.4310(4) 0.091(2) Uani 1 1 d . . .
O11 O 0.4960(5) 0.3457(4) 0.3709(4) 0.0767(19) Uani 1 1 d . . .
H11B H 0.4705 0.3544 0.3296 0.092 Uiso 0.50 1 d PR E 2
H11C H 0.5357 0.3909 0.3782 0.092 Uiso 0.50 1 d PR E 2
O12 O 0.5370(11) 0.5012(10) 0.3049(9) 0.088(4) Uani 0.50 1 d P D 2
C1 C 0.3947(5) -0.1096(5) 0.1818(3) 0.0367(14) Uani 1 1 d . . .
C2 C 0.3692(4) 0.1570(4) 0.2911(3) 0.0318(12) Uani 1 1 d . . .
C3 C 0.3305(4) -0.1865(4) 0.1519(3) 0.0337(13) Uani 1 1 d . . .
C4 C 0.2668(4) -0.2308(4) 0.1948(3) 0.0328(12) Uani 1 1 d . . .
H4 H 0.2673 -0.2172 0.2433 0.039 Uiso 1 1 calc R . .
C5 C 0.2025(4) -0.2954(4) 0.1645(3) 0.0309(12) Uani 1 1 d . . .
C6 C 0.2034(4) -0.3178(5) 0.0923(3) 0.0333(13) Uani 1 1 d . . .
H6 H 0.1587 -0.3597 0.0722 0.040 Uiso 1 1 calc R . .
C7 C 0.2707(4) -0.2779(5) 0.0499(3) 0.0327(13) Uani 1 1 d . . .
C8 C 0.3330(5) -0.2121(5) 0.0804(3) 0.0356(14) Uani 1 1 d . . .
H8 H 0.3777 -0.1842 0.0525 0.043 Uiso 1 1 calc R . .
C9 C 0.6208(4) 0.2114(5) 0.1955(3) 0.0354(14) Uani 1 1 d . . .
C10 C 0.6544(4) -0.0147(5) 0.3432(3) 0.0347(13) Uani 1 1 d . . .
C11 C 0.3228(4) -0.2735(4) -0.1472(3) 0.0305(12) Uani 1 1 d . . .
C12 C 0.2679(4) -0.3481(4) -0.1736(3) 0.0333(13) Uani 1 1 d . . .
H12 H 0.2649 -0.3613 -0.2222 0.040 Uiso 1 1 calc R . .
C13 C 0.2168(4) -0.4041(4) -0.1276(3) 0.0332(13) Uani 1 1 d . . .
C14 C 0.2204(4) -0.3834(4) -0.0551(3) 0.0333(13) Uani 1 1 d . . .
H14 H 0.1876 -0.4225 -0.0246 0.040 Uiso 1 1 calc R . .
C15 C 0.2725(4) -0.3049(4) -0.0271(3) 0.0321(13) Uani 1 1 d . . .
C16 C 0.3235(4) -0.2513(4) -0.0748(3) 0.0335(13) Uani 1 1 d . . .
H16 H 0.3591 -0.1990 -0.0577 0.040 Uiso 1 1 calc R . .
C17 C 0.5342(10) 0.1719(11) 0.5374(7) 0.104(4) Uani 1 1 d . . .
C18 C 0.5820(11) 0.0662(11) 0.5862(8) 0.113(5) Uani 1 1 d . . .
H18A H 0.5519 0.0082 0.5683 0.169 Uiso 1 1 calc R . .
H18B H 0.5711 0.0732 0.6360 0.169 Uiso 1 1 calc R . .
H18C H 0.6478 0.0619 0.5798 0.169 Uiso 1 1 calc R . .
C19 C 0.4531(10) 0.3351(8) 0.5427(7) 0.099(4) Uani 1 1 d . . .
H19A H 0.4955 0.3815 0.5240 0.148 Uiso 1 1 calc R . .
H19B H 0.4143 0.3667 0.5759 0.148 Uiso 1 1 calc R . .
H19C H 0.4146 0.3083 0.5043 0.148 Uiso 1 1 calc R . .
C20 C 0.5108(15) 0.2558(14) 0.6620(8) 0.155(8) Uani 1 1 d . . .
H20A H 0.4971 0.1935 0.6821 0.232 Uiso 1 1 calc R . .
H20B H 0.4634 0.3015 0.6740 0.232 Uiso 1 1 calc R . .
H20C H 0.5704 0.2780 0.6808 0.232 Uiso 1 1 calc R . .
C21 C 0.77(3) 0.30(4) 0.436(14) 0.08(3) Uani 0.50 1 d P A 1
C22 C 0.8250(18) 0.305(2) 0.3686(13) 0.094(7) Uani 0.50 1 d P A 1
H22A H 0.7891 0.2703 0.3324 0.141 Uiso 0.50 1 calc PR A 1
H22B H 0.8848 0.2744 0.3762 0.141 Uiso 0.50 1 calc PR A 1
H22C H 0.8334 0.3709 0.3538 0.141 Uiso 0.50 1 calc PR A 1
C23 C 0.910(4) 0.377(5) 0.502(3) 0.099(14) Uani 0.50 1 d P A 1
H23A H 0.9452 0.3535 0.4635 0.149 Uiso 0.50 1 calc PR A 1
H23B H 0.9398 0.3580 0.5466 0.149 Uiso 0.50 1 calc PR A 1
H23C H 0.9060 0.4466 0.4997 0.149 Uiso 0.50 1 calc PR A 1
C24 C 0.7673(19) 0.334(2) 0.5642(13) 0.101(8) Uani 0.50 1 d P A 1
H24A H 0.7017 0.3449 0.5552 0.151 Uiso 0.50 1 calc PR A 1
H24B H 0.7927 0.3843 0.5948 0.151 Uiso 0.50 1 calc PR A 1
H24C H 0.7768 0.2721 0.5868 0.151 Uiso 0.50 1 calc PR A 1
C25 C 0.4501(14) 0.4006(13) 0.3170(11) 0.069(5) Uani 0.50 1 d P B 1
C26 C 0.4575(18) 0.3820(17) 0.2335(13) 0.086(6) Uani 0.50 1 d P B 1
H26A H 0.3966 0.3867 0.2103 0.129 Uiso 0.50 1 calc PR B 1
H26B H 0.4826 0.3184 0.2260 0.129 Uiso 0.50 1 calc PR B 1
H26C H 0.4978 0.4299 0.2141 0.129 Uiso 0.50 1 calc PR B 1
C27 C 0.374(2) 0.4784(19) 0.4070(16) 0.103(8) Uani 0.50 1 d P B 1
H27A H 0.3082 0.4693 0.4136 0.154 Uiso 0.50 1 calc PR B 1
H27B H 0.3917 0.5424 0.4224 0.154 Uiso 0.50 1 calc PR B 1
H27C H 0.4087 0.4310 0.4345 0.154 Uiso 0.50 1 calc PR B 1
C28 C 0.3381(18) 0.5281(18) 0.2820(16) 0.098(8) Uani 0.50 1 d P B 1
H28A H 0.3763 0.5810 0.2671 0.148 Uiso 0.50 1 calc PR B 1
H28B H 0.2848 0.5534 0.3049 0.148 Uiso 0.50 1 calc PR B 1
H28C H 0.3176 0.4906 0.2411 0.148 Uiso 0.50 1 calc PR B 1
C29 C 0.77(3) 0.30(4) 0.451(14) 0.08(3) Uani 0.50 1 d P C 2
C30 C 0.8826(18) 0.294(2) 0.5519(14) 0.096(8) Uani 0.50 1 d P C 2
H30A H 0.8541 0.3216 0.5930 0.115 Uiso 0.50 1 calc PR C 2
H30B H 0.9250 0.2431 0.5690 0.115 Uiso 0.50 1 calc PR C 2
C31 C 0.931(4) 0.362(5) 0.522(3) 0.095(12) Uani 0.50 1 d P C 2
H31A H 0.9721 0.3314 0.4883 0.114 Uiso 0.50 1 calc PR C 2
H31B H 0.9705 0.3938 0.5580 0.114 Uiso 0.50 1 calc PR C 2
C32 C 0.8702(19) 0.440(2) 0.4812(15) 0.090(7) Uani 0.50 1 d P C 2
H32A H 0.8431 0.4831 0.5152 0.109 Uiso 0.50 1 calc PR C 2
H32B H 0.9087 0.4778 0.4507 0.109 Uiso 0.50 1 calc PR C 2
C33 C 0.7728(19) 0.160(2) 0.5280(15) 0.110(9) Uani 0.50 1 d P C 2
H33A H 0.7227 0.1417 0.4950 0.165 Uiso 0.50 1 calc PR C 2
H33B H 0.7495 0.1659 0.5749 0.165 Uiso 0.50 1 calc PR C 2
H33C H 0.8205 0.1108 0.5284 0.165 Uiso 0.50 1 calc PR C 2
C34 C 0.748(2) 0.451(2) 0.3856(14) 0.104(8) Uani 0.50 1 d P C 2
H34A H 0.7074 0.4106 0.3563 0.157 Uiso 0.50 1 calc PR C 2
H34B H 0.7930 0.4814 0.3566 0.157 Uiso 0.50 1 calc PR C 2
H34C H 0.7126 0.4993 0.4087 0.157 Uiso 0.50 1 calc PR C 2
C35 C 0.5254(18) 0.5258(16) 0.2416(15) 0.087(7) Uani 0.50 1 d P D 2
C36 C 0.434(2) 0.524(2) 0.1270(17) 0.110(9) Uani 0.50 1 d P D 2
H36A H 0.3829 0.5697 0.1212 0.132 Uiso 0.50 1 calc PR D 2
H36B H 0.4150 0.4649 0.1027 0.132 Uiso 0.50 1 calc PR D 2
C37 C 0.515(2) 0.566(2) 0.0874(16) 0.107(8) Uani 0.50 1 d P D 2
H37A H 0.4923 0.6102 0.0504 0.128 Uiso 0.50 1 calc PR D 2
H37B H 0.5496 0.5142 0.0653 0.128 Uiso 0.50 1 calc PR D 2
C38 C 0.579(2) 0.620(2) 0.1417(16) 0.108(8) Uani 0.50 1 d P D 2
H38A H 0.6407 0.6237 0.1222 0.130 Uiso 0.50 1 calc PR D 2
H38B H 0.5564 0.6866 0.1441 0.130 Uiso 0.50 1 calc PR D 2
C39 C 0.377(2) 0.445(2) 0.2321(18) 0.113(9) Uani 0.50 1 d P D 2
H39A H 0.3796 0.4567 0.2826 0.170 Uiso 0.50 1 calc PR D 2
H39B H 0.3886 0.3778 0.2231 0.170 Uiso 0.50 1 calc PR D 2
H39C H 0.3161 0.4625 0.2125 0.170 Uiso 0.50 1 calc PR D 2
C40 C 0.6598(17) 0.6119(19) 0.2655(16) 0.105(9) Uani 0.50 1 d P D 2
H40A H 0.7184 0.5832 0.2546 0.158 Uiso 0.50 1 calc PR D 2
H40B H 0.6412 0.5885 0.3108 0.158 Uiso 0.50 1 calc PR D 2
H40C H 0.6662 0.6813 0.2672 0.158 Uiso 0.50 1 calc PR D 2


_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 O5 2.171(4) . ?
Cd1 O7 2.213(4) . ?
Cd1 O3 2.286(4) . ?
Cd1 O1 2.300(4) . ?
Cd1 O2 2.379(5) . ?
Cd1 O4 2.538(5) . ?
Cd2 O8 2.235(4) . ?
Cd2 O10 2.247(7) . ?
Cd2 O6 2.270(5) . ?
Cd2 O9 2.290(5) . ?
Cd2 O11 2.292(6) . ?
Cd2 O3 2.320(4) . ?
N1 C17 1.393(19) . ?
N1 C20 1.482(19) . ?
N1 C19 1.653(19) . ?
N2 C21 1.3(4) . ?
N2 C24 1.47(3) . ?
N2 C23 1.48(6) . ?
N3 C25 1.27(3) . ?
N3 C28 1.45(3) . ?
N3 C27 1.46(3) . ?
N4 C29 1.4(4) . ?
N4 C33 1.42(3) . ?
N4 C30 1.43(3) . ?
N5 C29 1.4(4) . ?
N5 C34 1.43(3) . ?
N5 C32 1.46(3) . ?
N6 C35 1.40(3) . ?
N6 C36 1.41(3) . ?
N6 C39 1.41(3) . ?
N7 C35 1.40(3) . ?
N7 C38 1.41(3) . ?
N7 C40 1.41(3) . ?
O1 C1 1.259(8) . ?
O2 C1 1.256(8) . ?
O3 C2 1.285(7) . ?
O4 C2 1.234(7) . ?
O5 C9 1.247(8) . ?
O6 C9 1.246(8) . ?
O7 C10 1.250(8) . ?
O8 C10 1.237(8) . ?
O9 C17 1.129(14) . ?
O10 C29 1.1(4) . ?
O10 C21 1.2(4) . ?
O11 C25 1.403(19) . ?
O11 H11B 0.8500 . ?
O11 H11C 0.8501 . ?
O12 C35 1.24(3) . ?
C1 C3 1.495(8) . ?
C2 C5 1.505(8) 2 ?
C3 C4 1.387(8) . ?
C3 C8 1.392(9) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(8) . ?
C5 C2 1.505(8) 2_545 ?
C6 C7 1.392(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(8) . ?
C7 C15 1.496(8) . ?
C8 H8 0.9300 . ?
C9 C11 1.509(8) 3_655 ?
C10 C13 1.519(8) 4_656 ?
C11 C12 1.374(8) . ?
C11 C16 1.394(8) . ?
C11 C9 1.509(8) 3_655 ?
C12 C13 1.391(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(8) . ?
C13 C10 1.519(8) 4 ?
C14 C15 1.403(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.83(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.5(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.60(3) . ?
C25 H11B 0.7349 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C31 1.31(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.56(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 C37 1.52(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.53(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
O5 Cd1 O7 95.2(2) . . ?
O5 Cd1 O3 107.96(17) . . ?
O7 Cd1 O3 99.09(15) . . ?
O5 Cd1 O1 100.96(17) . . ?
O7 Cd1 O1 105.48(19) . . ?
O3 Cd1 O1 139.83(16) . . ?
O5 Cd1 O2 155.59(17) . . ?
O7 Cd1 O2 98.8(2) . . ?
O3 Cd1 O2 89.47(16) . . ?
O1 Cd1 O2 56.02(16) . . ?
O5 Cd1 O4 91.20(19) . . ?
O7 Cd1 O4 153.02(16) . . ?
O3 Cd1 O4 54.10(14) . . ?
O1 Cd1 O4 98.93(18) . . ?
O2 Cd1 O4 85.3(2) . . ?
O8 Cd2 O10 91.9(3) . . ?
O8 Cd2 O6 97.1(2) . . ?
O10 Cd2 O6 96.3(3) . . ?
O8 Cd2 O9 86.1(2) . . ?
O10 Cd2 O9 86.9(3) . . ?
O6 Cd2 O9 175.4(2) . . ?
O8 Cd2 O11 171.5(2) . . ?
O10 Cd2 O11 89.7(3) . . ?
O6 Cd2 O11 91.0(2) . . ?
O9 Cd2 O11 85.7(3) . . ?
O8 Cd2 O3 86.37(18) . . ?
O10 Cd2 O3 172.2(2) . . ?
O6 Cd2 O3 91.45(16) . . ?
O9 Cd2 O3 85.4(2) . . ?
O11 Cd2 O3 90.9(2) . . ?
C17 N1 C20 134.0(16) . . ?
C17 N1 C19 112.4(12) . . ?
C20 N1 C19 111.6(13) . . ?
C24 N2 C23 114(3) . . ?
C25 N3 C28 128(2) . . ?
C25 N3 C27 116(2) . . ?
C28 N3 C27 116(2) . . ?
C29 N4 C33 118(10) . . ?
C29 N4 C30 122(10) . . ?
C33 N4 C30 119(2) . . ?
C29 N5 C34 120(10) . . ?
C29 N5 C32 123(10) . . ?
C34 N5 C32 116(2) . . ?
C35 N6 C36 123(2) . . ?
C35 N6 C39 117(2) . . ?
C36 N6 C39 119(2) . . ?
C35 N7 C38 121(2) . . ?
C35 N7 C40 109(2) . . ?
C38 N7 C40 130(2) . . ?
C1 O1 Cd1 92.8(4) . . ?
C1 O2 Cd1 89.2(4) . . ?
C2 O3 Cd1 96.7(3) . . ?
C2 O3 Cd2 129.8(4) . . ?
Cd1 O3 Cd2 102.62(15) . . ?
C2 O4 Cd1 86.3(4) . . ?
C9 O5 Cd1 120.9(4) . . ?
C9 O6 Cd2 148.5(4) . . ?
C10 O7 Cd1 128.1(4) . . ?
C10 O8 Cd2 135.0(4) . . ?
C17 O9 Cd2 139.9(9) . . ?
C29 O10 C21 14(10) . . ?
C29 O10 Cd2 167(10) . . ?
C21 O10 Cd2 154(10) . . ?
C25 O11 Cd2 133.0(10) . . ?
C25 O11 H11B 25.6 . . ?
Cd2 O11 H11B 108.2 . . ?
C25 O11 H11C 90.6 . . ?
Cd2 O11 H11C 108.2 . . ?
H11B O11 H11C 107.4 . . ?
O2 C1 O1 121.9(6) . . ?
O2 C1 C3 118.9(6) . . ?
O1 C1 C3 119.1(5) . . ?
O4 C2 O3 122.2(5) . . ?
O4 C2 C5 120.0(5) . 2 ?
O3 C2 C5 117.8(5) . 2 ?
C4 C3 C8 119.8(5) . . ?
C4 C3 C1 120.3(5) . . ?
C8 C3 C1 119.9(5) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 C2 120.8(5) . 2_545 ?
C6 C5 C2 118.8(5) . 2_545 ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.4(5) . . ?
C8 C7 C15 121.6(5) . . ?
C6 C7 C15 120.0(5) . . ?
C7 C8 C3 121.4(5) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
O6 C9 O5 126.4(6) . . ?
O6 C9 C11 117.7(5) . 3_655 ?
O5 C9 C11 115.9(5) . 3_655 ?
O8 C10 O7 127.0(6) . . ?
O8 C10 C13 117.4(5) . 4_656 ?
O7 C10 C13 115.6(5) . 4_656 ?
C12 C11 C16 119.6(5) . . ?
C12 C11 C9 121.4(5) . 3_655 ?
C16 C11 C9 118.9(5) . 3_655 ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 C10 119.9(5) . 4 ?
C12 C13 C10 120.1(5) . 4 ?
C13 C14 C15 121.4(5) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 116.9(5) . . ?
C16 C15 C7 121.6(5) . . ?
C14 C15 C7 121.4(5) . . ?
C11 C16 C15 122.1(5) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
O9 C17 N1 121.5(15) . . ?
O9 C17 C18 126.2(13) . . ?
N1 C17 C18 111.5(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C25 O11 121(2) . . ?
N3 C25 C26 113.6(18) . . ?
O11 C25 C26 124.9(17) . . ?
N3 C25 H11B 143.6 . . ?
O11 C25 H11B 30.0 . . ?
C26 C25 H11B 97.7 . . ?
C31 C30 N4 115(3) . . ?
C31 C30 H30A 108.4 . . ?
N4 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
N4 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 114(5) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N5 C32 C31 110(3) . . ?
N5 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
N5 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O12 C35 N7 119(2) . . ?
O12 C35 N6 123(2) . . ?
N7 C35 N6 118(2) . . ?
N6 C36 C37 121(2) . . ?
N6 C36 H36A 107.2 . . ?
C37 C36 H36A 107.2 . . ?
N6 C36 H36B 107.2 . . ?
C37 C36 H36B 107.2 . . ?
H36A C36 H36B 106.8 . . ?
C36 C37 C38 108(3) . . ?
C36 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
C36 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
N7 C38 C37 121(2) . . ?
N7 C38 H38A 107.2 . . ?
C37 C38 H38A 107.2 . . ?
N7 C38 H38B 107.2 . . ?
C37 C38 H38B 107.2 . . ?
H38A C38 H38B 106.8 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cd1 O1 C1 -169.8(4) . . . . ?
O7 Cd1 O1 C1 91.6(4) . . . . ?
O3 Cd1 O1 C1 -34.0(5) . . . . ?
O2 Cd1 O1 C1 1.4(4) . . . . ?
O4 Cd1 O1 C1 -76.8(4) . . . . ?
O5 Cd1 O2 C1 20.2(8) . . . . ?
O7 Cd1 O2 C1 -104.2(4) . . . . ?
O3 Cd1 O2 C1 156.7(4) . . . . ?
O1 Cd1 O2 C1 -1.4(4) . . . . ?
O4 Cd1 O2 C1 102.7(4) . . . . ?
O5 Cd1 O3 C2 82.9(4) . . . . ?
O7 Cd1 O3 C2 -178.6(4) . . . . ?
O1 Cd1 O3 C2 -51.1(4) . . . . ?
O2 Cd1 O3 C2 -79.7(4) . . . . ?
O4 Cd1 O3 C2 4.8(3) . . . . ?
O5 Cd1 O3 Cd2 -50.5(2) . . . . ?
O7 Cd1 O3 Cd2 48.1(2) . . . . ?
O1 Cd1 O3 Cd2 175.6(2) . . . . ?
O2 Cd1 O3 Cd2 146.92(19) . . . . ?
O4 Cd1 O3 Cd2 -128.5(2) . . . . ?
O8 Cd2 O3 C2 -169.5(5) . . . . ?
O10 Cd2 O3 C2 113.5(18) . . . . ?
O6 Cd2 O3 C2 -72.4(5) . . . . ?
O9 Cd2 O3 C2 104.2(5) . . . . ?
O11 Cd2 O3 C2 18.6(5) . . . . ?
O8 Cd2 O3 Cd1 -59.54(18) . . . . ?
O10 Cd2 O3 Cd1 -136.6(18) . . . . ?
O6 Cd2 O3 Cd1 37.5(2) . . . . ?
O9 Cd2 O3 Cd1 -145.9(2) . . . . ?
O11 Cd2 O3 Cd1 128.5(2) . . . . ?
O5 Cd1 O4 C2 -116.5(4) . . . . ?
O7 Cd1 O4 C2 -12.4(6) . . . . ?
O3 Cd1 O4 C2 -5.0(3) . . . . ?
O1 Cd1 O4 C2 142.3(4) . . . . ?
O2 Cd1 O4 C2 87.7(4) . . . . ?
O7 Cd1 O5 C9 -65.8(5) . . . . ?
O3 Cd1 O5 C9 35.6(6) . . . . ?
O1 Cd1 O5 C9 -172.7(5) . . . . ?
O2 Cd1 O5 C9 169.3(5) . . . . ?
O4 Cd1 O5 C9 88.0(5) . . . . ?
O8 Cd2 O6 C9 67.8(10) . . . . ?
O10 Cd2 O6 C9 160.4(10) . . . . ?
O9 Cd2 O6 C9 -66(3) . . . . ?
O11 Cd2 O6 C9 -109.7(10) . . . . ?
O3 Cd2 O6 C9 -18.8(10) . . . . ?
O5 Cd1 O7 C10 105.6(6) . . . . ?
O3 Cd1 O7 C10 -3.5(6) . . . . ?
O1 Cd1 O7 C10 -151.4(6) . . . . ?
O2 Cd1 O7 C10 -94.4(6) . . . . ?
O4 Cd1 O7 C10 2.5(9) . . . . ?
O10 Cd2 O8 C10 -128.5(7) . . . . ?
O6 Cd2 O8 C10 -31.9(7) . . . . ?
O9 Cd2 O8 C10 144.8(7) . . . . ?
O11 Cd2 O8 C10 130.9(15) . . . . ?
O3 Cd2 O8 C10 59.1(7) . . . . ?
O8 Cd2 O9 C17 74.1(15) . . . . ?
O10 Cd2 O9 C17 -18.0(15) . . . . ?
O6 Cd2 O9 C17 -152(3) . . . . ?
O11 Cd2 O9 C17 -108.0(15) . . . . ?
O3 Cd2 O9 C17 160.7(15) . . . . ?
O8 Cd2 O11 C25 -129.9(17) . . . . ?
O10 Cd2 O11 C25 129.3(13) . . . . ?
O6 Cd2 O11 C25 33.0(13) . . . . ?
O9 Cd2 O11 C25 -143.8(13) . . . . ?
O3 Cd2 O11 C25 -58.5(13) . . . . ?
Cd1 O2 C1 O1 2.4(7) . . . . ?
Cd1 O2 C1 C3 -173.4(6) . . . . ?
Cd1 O1 C1 O2 -2.5(8) . . . . ?
Cd1 O1 C1 C3 173.3(6) . . . . ?
Cd1 O4 C2 O3 8.6(6) . . . . ?
Cd1 O4 C2 C5 -170.8(5) . . . 2 ?
Cd1 O3 C2 O4 -9.6(7) . . . . ?
Cd2 O3 C2 O4 103.0(6) . . . . ?
Cd1 O3 C2 C5 169.9(5) . . . 2 ?
Cd2 O3 C2 C5 -77.6(6) . . . 2 ?
O2 C1 C3 C4 0.0(10) . . . . ?
O1 C1 C3 C4 -175.9(6) . . . . ?
O2 C1 C3 C8 178.4(7) . . . . ?
O1 C1 C3 C8 2.5(10) . . . . ?
C8 C3 C4 C5 -4.1(10) . . . . ?
C1 C3 C4 C5 174.3(6) . . . . ?
C3 C4 C5 C6 1.7(10) . . . . ?
C3 C4 C5 C2 -178.4(6) . . . 2_545 ?
C4 C5 C6 C7 2.1(10) . . . . ?
C2 C5 C6 C7 -177.8(6) 2_545 . . . ?
C5 C6 C7 C8 -3.3(10) . . . . ?
C5 C6 C7 C15 178.1(6) . . . . ?
C6 C7 C8 C3 0.9(10) . . . . ?
C15 C7 C8 C3 179.4(6) . . . . ?
C4 C3 C8 C7 2.8(10) . . . . ?
C1 C3 C8 C7 -175.6(6) . . . . ?
Cd2 O6 C9 O5 -3.6(15) . . . . ?
Cd2 O6 C9 C11 176.0(7) . . . 3_655 ?
Cd1 O5 C9 O6 -5.4(10) . . . . ?
Cd1 O5 C9 C11 175.0(4) . . . 3_655 ?
Cd2 O8 C10 O7 -14.4(12) . . . . ?
Cd2 O8 C10 C13 167.6(5) . . . 4_656 ?
Cd1 O7 C10 O8 -20.9(11) . . . . ?
Cd1 O7 C10 C13 157.1(4) . . . 4_656 ?
C16 C11 C12 C13 -3.1(10) . . . . ?
C9 C11 C12 C13 180.0(6) 3_655 . . . ?
C11 C12 C13 C14 0.9(10) . . . . ?
C11 C12 C13 C10 178.7(6) . . . 4 ?
C12 C13 C14 C15 2.0(10) . . . . ?
C10 C13 C14 C15 -175.8(6) 4 . . . ?
C13 C14 C15 C16 -2.6(10) . . . . ?
C13 C14 C15 C7 175.2(6) . . . . ?
C8 C7 C15 C16 -13.4(10) . . . . ?
C6 C7 C15 C16 165.1(6) . . . . ?
C8 C7 C15 C14 168.8(6) . . . . ?
C6 C7 C15 C14 -12.7(10) . . . . ?
C12 C11 C16 C15 2.4(10) . . . . ?
C9 C11 C16 C15 179.5(6) 3_655 . . . ?
C14 C15 C16 C11 0.4(10) . . . . ?
C7 C15 C16 C11 -177.4(6) . . . . ?
Cd2 O9 C17 N1 105.0(17) . . . . ?
Cd2 O9 C17 C18 -86.1(18) . . . . ?
C20 N1 C17 O9 162.4(18) . . . . ?
C19 N1 C17 O9 0(2) . . . . ?
C20 N1 C17 C18 -8(3) . . . . ?
C19 N1 C17 C18 -170.0(11) . . . . ?
Cd2 O10 C21 N2 -176(5) . . . . ?
C27 N3 C25 O11 -3(3) . . . . ?
C28 N3 C25 C26 -4(3) . . . . ?
Cd2 O11 C25 N3 162.3(13) . . . . ?
Cd2 O11 C25 C26 -12(2) . . . . ?
C33 N4 C30 C31 163(4) . . . . ?
N4 C30 C31 C32 49(6) . . . . ?
C34 N5 C32 C31 -166(4) . . . . ?
C30 C31 C32 N5 -45(6) . . . . ?
C38 N7 C35 O12 -177(2) . . . . ?
C40 N7 C35 O12 -3(3) . . . . ?
C38 N7 C35 N6 -2(4) . . . . ?
C40 N7 C35 N6 172(2) . . . . ?
C36 N6 C35 O12 -175(2) . . . . ?
C39 N6 C35 O12 -2(4) . . . . ?
C36 N6 C35 N7 10(4) . . . . ?
C39 N6 C35 N7 -177(2) . . . . ?
C35 N6 C36 C37 6(4) . . . . ?
C39 N6 C36 C37 -167(3) . . . . ?
N6 C36 C37 C38 -27(4) . . . . ?
C35 N7 C38 C37 -22(4) . . . . ?
C40 N7 C38 C37 165(3) . . . . ?
C36 C37 C38 N7 34(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.211
####################################################################### 
# 
# 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 1581235'
_audit_update_record             
;
2017-10-21 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H61 Cd4 N5 O23'
_chemical_formula_weight         1573.66

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'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   27.0301(10)
_cell_length_b                   19.4983(5)
_cell_length_c                   28.5432(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15043.4(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8862
_cell_measurement_theta_min      3.1075
_cell_measurement_theta_max      28.8070

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6272
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_T_max  0.6827
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46414
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.02
_reflns_number_total             13252
_reflns_number_gt                9885
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0903P)²+9.0407P] 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         13252
_refine_ls_number_parameters     772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1637
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.479764(17) 0.77396(2) 0.483770(15) 0.02309(13) Uani 1 1 d . . .
Cd2 Cd 0.52768(2) 0.63387(2) 0.416056(18) 0.03675(16) Uani 1 1 d . . .
Cd3 Cd 0.652918(19) 0.87748(2) 0.699728(18) 0.03187(15) Uani 1 1 d . . .
Cd4 Cd 0.735514(17) 0.74322(2) 0.743455(15) 0.02375(13) Uani 1 1 d . . .
N1 N 0.5232(6) 0.4222(7) 0.3865(7) 0.156(6) Uani 1 1 d . . .
N2 N 0.5810(5) 0.9660(6) 0.5713(4) 0.110(4) Uani 1 1 d . . .
N3 N 0.6176(4) 1.0928(5) 0.7058(4) 0.098(3) Uani 1 1 d . . .
N4 N 0.5263(4) 0.8485(6) 0.8055(4) 0.098(3) Uani 1 1 d . . .
N5 N 0.6822(7) 0.5193(9) 0.2881(6) 0.144(5) Uani 1 1 d . . .
O1 O 0.5400(2) 0.7255(2) 0.52623(19) 0.0463(13) Uani 1 1 d . . .
O2 O 0.5512(2) 0.6254(3) 0.4899(2) 0.0554(15) Uani 1 1 d . . .
O3 O 0.6405(2) 0.7715(2) 0.66927(19) 0.0511(14) Uani 1 1 d . . .
O4 O 0.6833(2) 0.6853(2) 0.70095(17) 0.0481(14) Uani 1 1 d . . .
O5 O 0.77180(19) 0.3927(2) 0.66876(18) 0.0461(13) Uani 1 1 d . . .
O6 O 0.73196(19) 0.2942(2) 0.68145(18) 0.0473(14) Uani 1 1 d . . .
O7 O 0.5932(2) 0.2409(2) 0.5704(2) 0.0486(14) Uani 1 1 d . . .
O8 O 0.54504(17) 0.3267(2) 0.55059(15) 0.0323(10) Uani 1 1 d . . .
O9 O 0.69319(17) 0.8419(2) 0.76682(14) 0.0321(10) Uani 1 1 d . . .
O10 O 0.6842(2) 0.7518(2) 0.81195(18) 0.0561(17) Uani 1 1 d . . .
O11 O 0.5765(2) 0.7707(2) 0.95395(18) 0.0516(15) Uani 1 1 d . . .
O12 O 0.5488(2) 0.8708(2) 0.97563(18) 0.0505(15) Uani 1 1 d . . .
O13 O 0.6934(2) 1.2481(2) 0.7909(2) 0.0537(16) Uani 1 1 d . . .
O14 O 0.7224(2) 1.1481(2) 0.77109(18) 0.0490(14) Uani 1 1 d . . .
O15 O 0.5529(3) 1.2593(3) 0.9035(2) 0.070(2) Uani 1 1 d . . .
O16 O 0.5255(2) 1.1647(2) 0.93628(18) 0.0464(13) Uani 1 1 d . . .
O17 O 0.5044(3) 0.5247(3) 0.4072(3) 0.103(3) Uani 1 1 d . . .
O18 O 0.6089(3) 0.9263(3) 0.6394(2) 0.080(2) Uani 1 1 d . . .
O19 O 0.6502(2) 0.9908(3) 0.7233(2) 0.0623(17) Uani 1 1 d . . .
O20 O 0.5807(3) 0.8652(4) 0.7440(3) 0.083(2) Uani 1 1 d . . .
O21 O 0.6032(4) 0.5998(5) 0.3953(4) 0.143(4) Uani 1 1 d . . .
H21B H 0.6161 0.6296 0.3774 0.172 Uiso 1 1 d R . .
H21C H 0.6010 0.5623 0.3802 0.172 Uiso 1 1 d R . .
O22 O 0.4891(4) 0.6315(5) 0.3438(3) 0.130(4) Uani 1 1 d . . .
H22B H 0.4896 0.5915 0.3319 0.156 Uiso 1 1 d R . .
H22C H 0.5023 0.6598 0.3248 0.156 Uiso 1 1 d R . .
O23 O 0.6177(6) 0.5034(7) 0.3354(6) 0.184(6) Uani 1 1 d . . .
C1 C 0.5578(3) 0.6658(3) 0.5238(3) 0.0404(18) Uani 1 1 d . . .
C2 C 0.6545(3) 0.7103(3) 0.6713(3) 0.0411(18) Uani 1 1 d . . .
C3 C 0.5886(3) 0.6410(3) 0.5643(3) 0.0404(18) Uani 1 1 d . . .
C4 C 0.6037(3) 0.6855(3) 0.5993(3) 0.0428(19) Uani 1 1 d . . .
H4 H 0.5935 0.7310 0.5989 0.051 Uiso 1 1 calc R . .
C5 C 0.6342(3) 0.6617(3) 0.6351(2) 0.0401(18) Uani 1 1 d . . .
C6 C 0.6474(3) 0.5929(3) 0.6367(3) 0.0401(18) Uani 1 1 d . . .
H6 H 0.6678 0.5773 0.6606 0.048 Uiso 1 1 calc R . .
C7 C 0.6303(3) 0.5470(3) 0.6027(3) 0.0418(18) Uani 1 1 d . . .
C8 C 0.6025(3) 0.5723(3) 0.5659(3) 0.045(2) Uani 1 1 d . . .
H8 H 0.5929 0.5430 0.5418 0.054 Uiso 1 1 calc R . .
C9 C 0.7359(3) 0.3526(3) 0.6641(2) 0.0350(16) Uani 1 1 d . . .
C10 C 0.5838(3) 0.3030(3) 0.5706(2) 0.0340(16) Uani 1 1 d . . .
C11 C 0.6931(3) 0.3775(3) 0.6355(2) 0.0377(17) Uani 1 1 d . . .
C12 C 0.6599(3) 0.3312(3) 0.6162(3) 0.0398(18) Uani 1 1 d . . .
H12 H 0.6658 0.2844 0.6193 0.048 Uiso 1 1 calc R . .
C13 C 0.6181(3) 0.3533(3) 0.5923(2) 0.0389(17) Uani 1 1 d . . .
C14 C 0.6093(3) 0.4241(3) 0.5874(3) 0.0425(19) Uani 1 1 d . . .
H14 H 0.5813 0.4394 0.5716 0.051 Uiso 1 1 calc R . .
C15 C 0.6428(3) 0.4719(3) 0.6064(3) 0.0421(19) Uani 1 1 d . . .
C16 C 0.6845(3) 0.4476(3) 0.6294(3) 0.0432(19) Uani 1 1 d . . .
H16 H 0.7074 0.4788 0.6411 0.052 Uiso 1 1 calc R . .
C17 C 0.6773(3) 0.8139(3) 0.8041(2) 0.0383(17) Uani 1 1 d . . .
C18 C 0.5744(3) 0.8341(3) 0.9493(2) 0.0362(17) Uani 1 1 d . . .
C19 C 0.6501(3) 0.8573(3) 0.8392(3) 0.0407(18) Uani 1 1 d . . .
C20 C 0.6271(3) 0.8267(4) 0.8774(3) 0.047(2) Uani 1 1 d . . .
H20 H 0.6285 0.7794 0.8812 0.057 Uiso 1 1 calc R . .
C21 C 0.6024(3) 0.8666(3) 0.9096(2) 0.0405(18) Uani 1 1 d . . .
C22 C 0.6027(3) 0.9375(3) 0.9044(2) 0.0415(19) Uani 1 1 d . . .
H22 H 0.5874 0.9645 0.9270 0.050 Uiso 1 1 calc R . .
C23 C 0.6253(3) 0.9694(3) 0.8661(2) 0.0409(18) Uani 1 1 d . . .
C24 C 0.6483(3) 0.9272(3) 0.8339(3) 0.0431(19) Uani 1 1 d . . .
H24 H 0.6631 0.9469 0.8077 0.052 Uiso 1 1 calc R . .
C25 C 0.6930(3) 1.1840(3) 0.7940(3) 0.0398(17) Uani 1 1 d . . .
C26 C 0.5524(3) 1.1969(3) 0.9085(3) 0.0404(18) Uani 1 1 d . . .
C27 C 0.6559(3) 1.1497(3) 0.8257(3) 0.0413(18) Uani 1 1 d . . .
C28 C 0.6219(3) 1.1883(3) 0.8499(2) 0.0396(18) Uani 1 1 d . . .
H28 H 0.6210 1.2357 0.8461 0.048 Uiso 1 1 calc R . .
C29 C 0.5888(3) 1.1558(3) 0.8803(3) 0.0406(18) Uani 1 1 d . . .
C30 C 0.5897(3) 1.0851(3) 0.8845(3) 0.0406(18) Uani 1 1 d . . .
H30 H 0.5670 1.0637 0.9042 0.049 Uiso 1 1 calc R . .
C31 C 0.6237(3) 1.0452(3) 0.8600(2) 0.0407(18) Uani 1 1 d . . .
C32 C 0.6566(3) 1.0791(3) 0.8302(3) 0.046(2) Uani 1 1 d . . .
H32 H 0.6794 1.0537 0.8130 0.055 Uiso 1 1 calc R . .
C33 C 0.5268(6) 0.4707(8) 0.4193(6) 0.119(5) Uani 1 1 d . . .
C34 C 0.5563(6) 0.4491(7) 0.4622(5) 0.120(5) Uani 1 1 d . . .
H34A H 0.5712 0.4888 0.4762 0.180 Uiso 1 1 calc R . .
H34B H 0.5817 0.4174 0.4530 0.180 Uiso 1 1 calc R . .
H34C H 0.5347 0.4276 0.4845 0.180 Uiso 1 1 calc R . .
C35 C 0.5485(6) 0.3569(6) 0.3909(6) 0.137(6) Uani 1 1 d . . .
H35A H 0.5491 0.3433 0.4232 0.205 Uiso 1 1 calc R . .
H35B H 0.5818 0.3613 0.3795 0.205 Uiso 1 1 calc R . .
H35C H 0.5313 0.3228 0.3728 0.205 Uiso 1 1 calc R . .
C36 C 0.4950(8) 0.4399(10) 0.3434(7) 0.165(7) Uani 1 1 d . . .
H36A H 0.4641 0.4156 0.3434 0.247 Uiso 1 1 calc R . .
H36B H 0.5139 0.4272 0.3163 0.247 Uiso 1 1 calc R . .
H36C H 0.4887 0.4884 0.3428 0.247 Uiso 1 1 calc R . .
C37 C 0.6096(5) 0.9213(6) 0.5970(4) 0.083(3) Uani 1 1 d . . .
C38 C 0.6421(6) 0.8699(7) 0.5720(5) 0.127(6) Uani 1 1 d . . .
H38A H 0.6685 0.8935 0.5563 0.190 Uiso 1 1 calc R . .
H38B H 0.6228 0.8451 0.5495 0.190 Uiso 1 1 calc R . .
H38C H 0.6558 0.8384 0.5944 0.190 Uiso 1 1 calc R . .
C39 C 0.5722(7) 0.9571(9) 0.5214(5) 0.148(7) Uani 1 1 d . . .
H39A H 0.5787 0.9995 0.5054 0.221 Uiso 1 1 calc R . .
H39B H 0.5383 0.9441 0.5164 0.221 Uiso 1 1 calc R . .
H39C H 0.5936 0.9220 0.5094 0.221 Uiso 1 1 calc R . .
C40 C 0.5540(7) 1.0198(9) 0.5917(6) 0.165(8) Uani 1 1 d . . .
H40A H 0.5531 1.0137 0.6251 0.247 Uiso 1 1 calc R . .
H40B H 0.5209 1.0196 0.5796 0.247 Uiso 1 1 calc R . .
H40C H 0.5695 1.0627 0.5844 0.247 Uiso 1 1 calc R . .
C41 C 0.6487(4) 1.0449(5) 0.7032(4) 0.073(3) Uani 1 1 d . . .
C42 C 0.6958(5) 1.0635(6) 0.6675(4) 0.099(4) Uani 1 1 d . . .
H42A H 0.7056 1.1104 0.6722 0.149 Uiso 1 1 calc R . .
H42B H 0.6857 1.0572 0.6356 0.149 Uiso 1 1 calc R . .
H42C H 0.7232 1.0338 0.6743 0.149 Uiso 1 1 calc R . .
C43 C 0.6227(5) 1.1608(5) 0.6827(5) 0.114(5) Uani 1 1 d . . .
H43A H 0.6473 1.1580 0.6586 0.171 Uiso 1 1 calc R . .
H43B H 0.6325 1.1943 0.7055 0.171 Uiso 1 1 calc R . .
H43C H 0.5916 1.1739 0.6692 0.171 Uiso 1 1 calc R . .
C44 C 0.5752(5) 1.0714(7) 0.7344(5) 0.114(5) Uani 1 1 d . . .
H44A H 0.5828 1.0290 0.7500 0.172 Uiso 1 1 calc R . .
H44B H 0.5468 1.0651 0.7147 0.172 Uiso 1 1 calc R . .
H44C H 0.5682 1.1061 0.7574 0.172 Uiso 1 1 calc R . .
C45 C 0.5593(4) 0.8293(6) 0.7751(4) 0.081(3) Uani 1 1 d . . .
C46 C 0.5654(6) 0.7510(6) 0.7728(5) 0.117(5) Uani 1 1 d . . .
H46A H 0.5686 0.7370 0.7407 0.176 Uiso 1 1 calc R . .
H46B H 0.5370 0.7293 0.7865 0.176 Uiso 1 1 calc R . .
H46C H 0.5945 0.7378 0.7898 0.176 Uiso 1 1 calc R . .
C47 C 0.5169(5) 0.9202(7) 0.8119(5) 0.119(5) Uani 1 1 d . . .
H47A H 0.5085 0.9288 0.8441 0.179 Uiso 1 1 calc R . .
H47B H 0.4900 0.9341 0.7921 0.179 Uiso 1 1 calc R . .
H47C H 0.5460 0.9459 0.8038 0.179 Uiso 1 1 calc R . .
C48 C 0.4979(5) 0.8052(8) 0.8396(5) 0.129(5) Uani 1 1 d . . .
H48A H 0.4753 0.7762 0.8228 0.193 Uiso 1 1 calc R . .
H48B H 0.4797 0.8343 0.8605 0.193 Uiso 1 1 calc R . .
H48C H 0.5205 0.7774 0.8572 0.193 Uiso 1 1 calc R . .
C49 C 0.6483(10) 0.4884(13) 0.3012(9) 0.163(8) Uani 1 1 d . . .
C50 C 0.6474(8) 0.4158(11) 0.2916(7) 0.184(9) Uani 1 1 d . . .
H50A H 0.6305 0.4077 0.2626 0.275 Uiso 1 1 calc R . .
H50B H 0.6306 0.3924 0.3165 0.275 Uiso 1 1 calc R . .
H50C H 0.6807 0.3990 0.2893 0.275 Uiso 1 1 calc R . .
C51 C 0.7195(6) 0.5035(8) 0.2581(5) 0.127(5) Uani 1 1 d . . .
H51A H 0.7403 0.4691 0.2720 0.190 Uiso 1 1 calc R . .
H51B H 0.7387 0.5438 0.2517 0.190 Uiso 1 1 calc R . .
H51C H 0.7058 0.4862 0.2294 0.190 Uiso 1 1 calc R . .
C52 C 0.6926(8) 0.5903(12) 0.3126(8) 0.204(9) Uani 1 1 d . . .
H52A H 0.6618 0.6124 0.3196 0.305 Uiso 1 1 calc R . .
H52B H 0.7117 0.6188 0.2920 0.305 Uiso 1 1 calc R . .
H52C H 0.7106 0.5828 0.3411 0.305 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 O16 2.190(5) 7_575 ?
Cd1 O1 2.238(5) . ?
Cd1 O8 2.295(4) 5_666 ?
Cd1 O11 2.341(5) 3_656 ?
Cd1 O12 2.346(5) 3_656 ?
Cd1 O7 2.523(5) 5_666 ?
Cd1 C18 2.677(6) 3_656 ?
Cd1 C10 2.759(7) 5_666 ?
Cd2 O2 2.209(6) . ?
Cd2 O15 2.222(5) 7_575 ?
Cd2 O21 2.227(9) . ?
Cd2 O17 2.234(7) . ?
Cd2 O22 2.312(8) . ?
Cd2 O8 2.315(5) 5_666 ?
Cd3 O5 2.238(5) 8_765 ?
Cd3 O3 2.267(5) . ?
Cd3 O18 2.300(6) . ?
Cd3 O9 2.309(4) . ?
Cd3 O19 2.311(5) . ?
Cd3 O20 2.339(7) . ?
Cd4 O4 2.177(5) . ?
Cd4 O6 2.213(5) 8_765 ?
Cd4 O14 2.315(4) 8_755 ?
Cd4 O9 2.336(4) . ?
Cd4 O13 2.352(5) 8_755 ?
Cd4 O10 2.403(5) . ?
Cd4 C25 2.675(7) 8_755 ?
N1 C33 1.333(19) . ?
N1 C35 1.452(17) . ?
N1 C36 1.49(2) . ?
N2 C37 1.377(14) . ?
N2 C40 1.405(18) . ?
N2 C39 1.454(16) . ?
N3 C41 1.259(13) . ?
N3 C44 1.468(15) . ?
N3 C43 1.487(14) . ?
N4 C45 1.300(14) . ?
N4 C47 1.432(15) . ?
N4 C48 1.497(15) . ?
N5 C49 1.16(2) . ?
N5 C51 1.357(18) . ?
N5 C52 1.57(2) . ?
O1 C1 1.260(8) . ?
O2 C1 1.260(9) . ?
O3 C2 1.253(8) . ?
O4 C2 1.250(8) . ?
O5 C9 1.253(8) . ?
O5 Cd3 2.238(5) 8_755 ?
O6 C9 1.245(8) . ?
O6 Cd4 2.213(5) 8_755 ?
O7 C10 1.237(8) . ?
O7 Cd1 2.523(5) 5_666 ?
O8 C10 1.280(8) . ?
O8 Cd1 2.295(4) 5_666 ?
O8 Cd2 2.315(5) 5_666 ?
O9 C17 1.271(7) . ?
O10 C17 1.244(8) . ?
O11 C18 1.244(7) . ?
O11 Cd1 2.341(5) 3_656 ?
O12 C18 1.247(8) . ?
O12 Cd1 2.346(5) 3_656 ?
O13 C25 1.252(8) . ?
O13 Cd4 2.352(5) 8_765 ?
O14 C25 1.246(8) . ?
O14 Cd4 2.315(4) 8_765 ?
O15 C26 1.224(8) . ?
O15 Cd2 2.222(5) 7_576 ?
O16 C26 1.246(8) . ?
O16 Cd1 2.190(4) 7_576 ?
O17 C33 1.263(17) . ?
O18 C37 1.212(12) . ?
O19 C41 1.200(11) . ?
O20 C45 1.270(12) . ?
O21 H21B 0.8501 . ?
O21 H21C 0.8498 . ?
O22 H22B 0.8499 . ?
O22 H22C 0.8499 . ?
O23 C49 1.31(2) . ?
C1 C3 1.505(10) . ?
C2 C5 1.504(9) . ?
C3 C4 1.384(9) . ?
C3 C8 1.393(9) . ?
C4 C5 1.392(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(9) . ?
C6 C7 1.397(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(10) . ?
C7 C15 1.507(9) . ?
C8 H8 0.9300 . ?
C9 C11 1.497(9) . ?
C10 C13 1.485(9) . ?
C10 Cd1 2.759(7) 5_666 ?
C11 C12 1.387(9) . ?
C11 C16 1.397(9) . ?
C12 C13 1.388(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.408(9) . ?
C14 C15 1.406(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(10) . ?
C16 H16 0.9300 . ?
C17 C19 1.503(9) . ?
C18 C21 1.504(9) . ?
C18 Cd1 2.677(6) 3_656 ?
C19 C24 1.373(9) . ?
C19 C20 1.391(9) . ?
C20 C21 1.377(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(9) . ?
C22 C23 1.398(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(9) . ?
C23 C31 1.487(9) . ?
C24 H24 0.9300 . ?
C25 C27 1.505(10) . ?
C25 Cd4 2.675(7) 8_765 ?
C26 C29 1.504(9) . ?
C27 C28 1.374(10) . ?
C27 C32 1.383(9) . ?
C28 C29 1.399(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(9) . ?
C30 C31 1.394(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.522(19) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.512(17) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.672(16) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.537(15) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.44(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
O16 Cd1 O1 98.9(2) 7_575 . ?
O16 Cd1 O8 111.57(18) 7_575 5_666 ?
O1 Cd1 O8 94.72(16) . 5_666 ?
O16 Cd1 O11 148.42(17) 7_575 3_656 ?
O1 Cd1 O11 92.9(2) . 3_656 ?
O8 Cd1 O11 96.39(17) 5_666 3_656 ?
O16 Cd1 O12 92.98(17) 7_575 3_656 ?
O1 Cd1 O12 108.2(2) . 3_656 ?
O8 Cd1 O12 143.47(19) 5_666 3_656 ?
O11 Cd1 O12 55.45(16) 3_656 3_656 ?
O16 Cd1 O7 97.2(2) 7_575 5_666 ?
O1 Cd1 O7 148.37(16) . 5_666 ?
O8 Cd1 O7 53.92(15) 5_666 5_666 ?
O11 Cd1 O7 87.4(2) 3_656 5_666 ?
O12 Cd1 O7 97.9(2) 3_656 5_666 ?
O16 Cd1 C18 120.75(19) 7_575 3_656 ?
O1 Cd1 C18 101.3(2) . 3_656 ?
O8 Cd1 C18 121.3(2) 5_666 3_656 ?
O11 Cd1 C18 27.70(17) 3_656 3_656 ?
O12 Cd1 C18 27.76(18) 3_656 3_656 ?
O7 Cd1 C18 93.4(2) 5_666 3_656 ?
O16 Cd1 C10 107.5(2) 7_575 5_666 ?
O1 Cd1 C10 121.83(18) . 5_666 ?
O8 Cd1 C10 27.42(17) 5_666 5_666 ?
O11 Cd1 C10 90.4(2) 3_656 5_666 ?
O12 Cd1 C10 120.7(2) 3_656 5_666 ?
O7 Cd1 C10 26.59(16) 5_666 5_666 ?
C18 Cd1 C10 107.4(2) 3_656 5_666 ?
O2 Cd2 O15 97.8(2) . 7_575 ?
O2 Cd2 O21 88.1(3) . . ?
O15 Cd2 O21 87.5(3) 7_575 . ?
O2 Cd2 O17 96.8(3) . . ?
O15 Cd2 O17 164.1(3) 7_575 . ?
O21 Cd2 O17 86.8(3) . . ?
O2 Cd2 O22 168.6(3) . . ?
O15 Cd2 O22 90.8(3) 7_575 . ?
O21 Cd2 O22 99.8(4) . . ?
O17 Cd2 O22 75.7(3) . . ?
O2 Cd2 O8 82.93(19) . 5_666 ?
O15 Cd2 O8 90.92(19) 7_575 5_666 ?
O21 Cd2 O8 170.6(3) . 5_666 ?
O17 Cd2 O8 97.1(3) . 5_666 ?
O22 Cd2 O8 89.5(3) . 5_666 ?
O5 Cd3 O3 96.0(2) 8_765 . ?
O5 Cd3 O18 96.9(2) 8_765 . ?
O3 Cd3 O18 90.8(2) . . ?
O5 Cd3 O9 86.48(18) 8_765 . ?
O3 Cd3 O9 96.54(17) . . ?
O18 Cd3 O9 171.6(2) . . ?
O5 Cd3 O19 91.0(2) 8_765 . ?
O3 Cd3 O19 168.1(2) . . ?
O18 Cd3 O19 78.8(2) . . ?
O9 Cd3 O19 93.49(18) . . ?
O5 Cd3 O20 170.5(2) 8_765 . ?
O3 Cd3 O20 89.4(2) . . ?
O18 Cd3 O20 90.9(3) . . ?
O9 Cd3 O20 85.1(2) . . ?
O19 Cd3 O20 85.1(2) . . ?
O4 Cd4 O6 92.6(2) . 8_765 ?
O4 Cd4 O14 95.32(18) . 8_755 ?
O6 Cd4 O14 116.0(2) 8_765 8_755 ?
O4 Cd4 O9 105.60(19) . . ?
O6 Cd4 O9 93.02(16) 8_765 . ?
O14 Cd4 O9 143.48(17) 8_755 . ?
O4 Cd4 O13 150.58(17) . 8_755 ?
O6 Cd4 O13 96.8(2) 8_765 8_755 ?
O14 Cd4 O13 55.57(17) 8_755 8_755 ?
O9 Cd4 O13 101.70(18) . 8_755 ?
O4 Cd4 O10 96.6(2) . . ?
O6 Cd4 O10 148.09(17) 8_765 . ?
O14 Cd4 O10 93.58(19) 8_755 . ?
O9 Cd4 O10 55.08(15) . . ?
O13 Cd4 O10 90.0(2) 8_755 . ?
O4 Cd4 C25 123.05(19) . 8_755 ?
O6 Cd4 C25 109.8(2) 8_765 8_755 ?
O14 Cd4 C25 27.74(18) 8_755 8_755 ?
O9 Cd4 C25 123.74(19) . 8_755 ?
O13 Cd4 C25 27.92(18) 8_755 8_755 ?
O10 Cd4 C25 90.5(2) . 8_755 ?
C33 N1 C35 121.8(18) . . ?
C33 N1 C36 116.9(16) . . ?
C35 N1 C36 121.1(17) . . ?
C37 N2 C40 122.8(12) . . ?
C37 N2 C39 122.7(13) . . ?
C40 N2 C39 114.2(12) . . ?
C41 N3 C44 110.1(11) . . ?
C41 N3 C43 125.0(12) . . ?
C44 N3 C43 124.9(11) . . ?
C45 N4 C47 119.1(11) . . ?
C45 N4 C48 128.4(12) . . ?
C47 N4 C48 112.2(11) . . ?
C49 N5 C51 132(2) . . ?
C49 N5 C52 117(2) . . ?
C51 N5 C52 110.4(16) . . ?
C1 O1 Cd1 129.6(5) . . ?
C1 O2 Cd2 136.6(5) . . ?
C2 O3 Cd3 143.7(5) . . ?
C2 O4 Cd4 125.4(4) . . ?
C9 O5 Cd3 131.5(4) . 8_755 ?
C9 O6 Cd4 134.0(4) . 8_755 ?
C10 O7 Cd1 87.4(4) . 5_666 ?
C10 O8 Cd1 96.9(4) . 5_666 ?
C10 O8 Cd2 129.1(4) . 5_666 ?
Cd1 O8 Cd2 102.21(17) 5_666 5_666 ?
C17 O9 Cd3 131.6(5) . . ?
C17 O9 Cd4 92.9(4) . . ?
Cd3 O9 Cd4 103.98(16) . . ?
C17 O10 Cd4 90.4(4) . . ?
C18 O11 Cd1 91.4(4) . 3_656 ?
C18 O12 Cd1 91.0(4) . 3_656 ?
C25 O13 Cd4 90.5(4) . 8_765 ?
C25 O14 Cd4 92.4(4) . 8_765 ?
C26 O15 Cd2 155.4(5) . 7_576 ?
C26 O16 Cd1 116.6(4) . 7_576 ?
C33 O17 Cd2 129.0(9) . . ?
C37 O18 Cd3 134.8(8) . . ?
C41 O19 Cd3 134.6(6) . . ?
C45 O20 Cd3 144.6(7) . . ?
Cd2 O21 H21B 109.4 . . ?
Cd2 O21 H21C 109.2 . . ?
H21B O21 H21C 108.1 . . ?
Cd2 O22 H22B 111.6 . . ?
Cd2 O22 H22C 111.5 . . ?
H22B O22 H22C 109.6 . . ?
O2 C1 O1 124.4(7) . . ?
O2 C1 C3 117.8(6) . . ?
O1 C1 C3 117.8(6) . . ?
O4 C2 O3 126.1(7) . . ?
O4 C2 C5 116.5(6) . . ?
O3 C2 C5 117.3(6) . . ?
C4 C3 C8 120.0(6) . . ?
C4 C3 C1 121.1(6) . . ?
C8 C3 C1 118.9(6) . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 C2 119.5(6) . . ?
C4 C5 C2 120.6(6) . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 C15 121.3(6) . . ?
C6 C7 C15 120.2(6) . . ?
C7 C8 C3 120.9(7) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
O6 C9 O5 126.5(6) . . ?
O6 C9 C11 116.5(6) . . ?
O5 C9 C11 117.0(6) . . ?
O7 C10 O8 121.3(6) . . ?
O7 C10 C13 121.3(6) . . ?
O8 C10 C13 117.3(5) . . ?
O7 C10 Cd1 66.0(4) . 5_666 ?
O8 C10 Cd1 55.6(3) . 5_666 ?
C13 C10 Cd1 169.2(5) . 5_666 ?
C12 C11 C16 118.7(6) . . ?
C12 C11 C9 120.4(6) . . ?
C16 C11 C9 120.9(6) . . ?
C11 C12 C13 121.3(6) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 119.4(6) . . ?
C12 C13 C10 120.6(6) . . ?
C14 C13 C10 120.0(6) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 118.6(6) . . ?
C16 C15 C7 123.0(6) . . ?
C14 C15 C7 118.3(6) . . ?
C15 C16 C11 121.8(6) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
O10 C17 O9 121.2(6) . . ?
O10 C17 C19 120.1(6) . . ?
O9 C17 C19 118.7(6) . . ?
O11 C18 O12 122.1(6) . . ?
O11 C18 C21 118.4(6) . . ?
O12 C18 C21 119.4(6) . . ?
O11 C18 Cd1 61.0(3) . 3_656 ?
O12 C18 Cd1 61.2(3) . 3_656 ?
C21 C18 Cd1 176.4(5) . 3_656 ?
C24 C19 C20 119.8(6) . . ?
C24 C19 C17 120.3(6) . . ?
C20 C19 C17 119.9(6) . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 119.2(6) . . ?
C20 C21 C18 120.6(6) . . ?
C22 C21 C18 120.2(6) . . ?
C21 C22 C23 121.9(6) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 116.9(6) . . ?
C24 C23 C31 121.8(6) . . ?
C22 C23 C31 121.3(6) . . ?
C19 C24 C23 122.3(6) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
O14 C25 O13 121.2(6) . . ?
O14 C25 C27 119.4(6) . . ?
O13 C25 C27 119.5(6) . . ?
O14 C25 Cd4 59.9(4) . 8_765 ?
O13 C25 Cd4 61.6(4) . 8_765 ?
C27 C25 Cd4 175.2(6) . 8_765 ?
O15 C26 O16 125.6(7) . . ?
O15 C26 C29 117.4(6) . . ?
O16 C26 C29 117.0(6) . . ?
C28 C27 C32 120.5(6) . . ?
C28 C27 C25 120.2(6) . . ?
C32 C27 C25 119.3(6) . . ?
C27 C28 C29 119.5(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 C26 119.7(6) . . ?
C28 C29 C26 120.6(6) . . ?
C29 C30 C31 121.6(6) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 117.5(6) . . ?
C30 C31 C23 121.0(6) . . ?
C32 C31 C23 121.5(6) . . ?
C27 C32 C31 121.3(6) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
O17 C33 N1 111.4(16) . . ?
O17 C33 C34 134.6(14) . . ?
N1 C33 C34 114.0(16) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O18 C37 N2 118.1(12) . . ?
O18 C37 C38 122.2(11) . . ?
N2 C37 C38 119.6(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O19 C41 N3 130.4(12) . . ?
O19 C41 C42 117.1(9) . . ?
N3 C41 C42 112.5(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O20 C45 N4 128.4(11) . . ?
O20 C45 C46 117.9(11) . . ?
N4 C45 C46 112.9(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 O23 128(3) . . ?
N5 C49 C50 117(2) . . ?
O23 C49 C50 110(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C51 H51A 109.5 . . ?
N5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O16 Cd1 O1 C1 -101.7(7) 7_575 . . . ?
O8 Cd1 O1 C1 11.0(7) 5_666 . . . ?
O11 Cd1 O1 C1 107.6(7) 3_656 . . . ?
O12 Cd1 O1 C1 162.1(7) 3_656 . . . ?
O7 Cd1 O1 C1 18.0(9) 5_666 . . . ?
C18 Cd1 O1 C1 134.2(7) 3_656 . . . ?
C10 Cd1 O1 C1 15.3(8) 5_666 . . . ?
O15 Cd2 O2 C1 27.5(8) 7_575 . . . ?
O21 Cd2 O2 C1 114.6(8) . . . . ?
O17 Cd2 O2 C1 -158.8(8) . . . . ?
O22 Cd2 O2 C1 -111.0(16) . . . . ?
O8 Cd2 O2 C1 -62.5(8) 5_666 . . . ?
O5 Cd3 O3 C2 68.7(9) 8_765 . . . ?
O18 Cd3 O3 C2 165.7(9) . . . . ?
O9 Cd3 O3 C2 -18.4(9) . . . . ?
O19 Cd3 O3 C2 -165.9(10) . . . . ?
O20 Cd3 O3 C2 -103.4(9) . . . . ?
O6 Cd4 O4 C2 -52.5(7) 8_765 . . . ?
O14 Cd4 O4 C2 -168.8(6) 8_755 . . . ?
O9 Cd4 O4 C2 41.4(7) . . . . ?
O13 Cd4 O4 C2 -161.1(6) 8_755 . . . ?
O10 Cd4 O4 C2 96.9(6) . . . . ?
C25 Cd4 O4 C2 -168.2(6) 8_755 . . . ?
O5 Cd3 O9 C17 -170.3(5) 8_765 . . . ?
O3 Cd3 O9 C17 -74.6(5) . . . . ?
O18 Cd3 O9 C17 75.7(17) . . . . ?
O19 Cd3 O9 C17 99.0(5) . . . . ?
O20 Cd3 O9 C17 14.2(5) . . . . ?
O5 Cd3 O9 Cd4 -63.38(19) 8_765 . . . ?
O3 Cd3 O9 Cd4 32.2(2) . . . . ?
O18 Cd3 O9 Cd4 -177.4(15) . . . . ?
O19 Cd3 O9 Cd4 -154.1(2) . . . . ?
O20 Cd3 O9 Cd4 121.1(2) . . . . ?
O4 Cd4 O9 C17 90.7(5) . . . . ?
O6 Cd4 O9 C17 -175.8(4) 8_765 . . . ?
O14 Cd4 O9 C17 -31.9(6) 8_755 . . . ?
O13 Cd4 O9 C17 -78.3(5) 8_755 . . . ?
O10 Cd4 O9 C17 3.5(4) . . . . ?
C25 Cd4 O9 C17 -59.5(5) 8_755 . . . ?
O4 Cd4 O9 Cd3 -43.6(2) . . . . ?
O6 Cd4 O9 Cd3 49.9(2) 8_765 . . . ?
O14 Cd4 O9 Cd3 -166.2(2) 8_755 . . . ?
O13 Cd4 O9 Cd3 147.48(19) 8_755 . . . ?
O10 Cd4 O9 Cd3 -130.8(3) . . . . ?
C25 Cd4 O9 Cd3 166.2(2) 8_755 . . . ?
O4 Cd4 O10 C17 -108.0(5) . . . . ?
O6 Cd4 O10 C17 -2.1(7) 8_765 . . . ?
O14 Cd4 O10 C17 156.3(5) 8_755 . . . ?
O9 Cd4 O10 C17 -3.5(4) . . . . ?
O13 Cd4 O10 C17 100.8(5) 8_755 . . . ?
C25 Cd4 O10 C17 128.7(5) 8_755 . . . ?
O2 Cd2 O17 C33 -46.1(13) . . . . ?
O15 Cd2 O17 C33 110.5(15) 7_575 . . . ?
O21 Cd2 O17 C33 41.6(13) . . . . ?
O22 Cd2 O17 C33 142.6(13) . . . . ?
O8 Cd2 O17 C33 -129.8(13) 5_666 . . . ?
O5 Cd3 O18 C37 46.8(11) 8_765 . . . ?
O3 Cd3 O18 C37 -49.4(11) . . . . ?
O9 Cd3 O18 C37 160.0(13) . . . . ?
O19 Cd3 O18 C37 136.4(11) . . . . ?
O20 Cd3 O18 C37 -138.8(11) . . . . ?
O5 Cd3 O19 C41 66.5(10) 8_765 . . . ?
O3 Cd3 O19 C41 -59.4(16) . . . . ?
O18 Cd3 O19 C41 -30.4(10) . . . . ?
O9 Cd3 O19 C41 153.0(10) . . . . ?
O20 Cd3 O19 C41 -122.2(10) . . . . ?
O5 Cd3 O20 C45 -65(2) 8_765 . . . ?
O3 Cd3 O20 C45 59.6(13) . . . . ?
O18 Cd3 O20 C45 150.3(13) . . . . ?
O9 Cd3 O20 C45 -37.0(13) . . . . ?
O19 Cd3 O20 C45 -131.0(13) . . . . ?
Cd2 O2 C1 O1 18.5(13) . . . . ?
Cd2 O2 C1 C3 -162.1(6) . . . . ?
Cd1 O1 C1 O2 14.9(12) . . . . ?
Cd1 O1 C1 C3 -164.6(5) . . . . ?
Cd4 O4 C2 O3 -20.7(12) . . . . ?
Cd4 O4 C2 C5 160.2(5) . . . . ?
Cd3 O3 C2 O4 8.5(15) . . . . ?
Cd3 O3 C2 C5 -172.4(6) . . . . ?
O2 C1 C3 C4 170.0(8) . . . . ?
O1 C1 C3 C4 -10.5(12) . . . . ?
O2 C1 C3 C8 -9.0(12) . . . . ?
O1 C1 C3 C8 170.5(7) . . . . ?
C8 C3 C4 C5 2.2(12) . . . . ?
C1 C3 C4 C5 -176.8(8) . . . . ?
C3 C4 C5 C6 -3.0(12) . . . . ?
C3 C4 C5 C2 175.1(7) . . . . ?
O4 C2 C5 C6 1.1(11) . . . . ?
O3 C2 C5 C6 -178.0(7) . . . . ?
O4 C2 C5 C4 -177.0(8) . . . . ?
O3 C2 C5 C4 3.9(12) . . . . ?
C4 C5 C6 C7 0.0(12) . . . . ?
C2 C5 C6 C7 -178.1(7) . . . . ?
C5 C6 C7 C8 3.9(12) . . . . ?
C5 C6 C7 C15 -176.8(7) . . . . ?
C6 C7 C8 C3 -4.7(13) . . . . ?
C15 C7 C8 C3 176.0(8) . . . . ?
C4 C3 C8 C7 1.8(13) . . . . ?
C1 C3 C8 C7 -179.3(8) . . . . ?
Cd4 O6 C9 O5 24.8(12) 8_755 . . . ?
Cd4 O6 C9 C11 -154.1(5) 8_755 . . . ?
Cd3 O5 C9 O6 9.4(12) 8_755 . . . ?
Cd3 O5 C9 C11 -171.7(5) 8_755 . . . ?
Cd1 O7 C10 O8 6.1(7) 5_666 . . . ?
Cd1 O7 C10 C13 -171.1(6) 5_666 . . . ?
Cd1 O8 C10 O7 -6.8(8) 5_666 . . . ?
Cd2 O8 C10 O7 105.2(7) 5_666 . . . ?
Cd1 O8 C10 C13 170.5(6) 5_666 . . . ?
Cd2 O8 C10 C13 -77.5(8) 5_666 . . . ?
Cd2 O8 C10 Cd1 111.9(4) 5_666 . . 5_666 ?
O6 C9 C11 C12 -21.6(11) . . . . ?
O5 C9 C11 C12 159.4(7) . . . . ?
O6 C9 C11 C16 155.7(7) . . . . ?
O5 C9 C11 C16 -23.3(11) . . . . ?
C16 C11 C12 C13 -1.8(12) . . . . ?
C9 C11 C12 C13 175.5(7) . . . . ?
C11 C12 C13 C14 0.3(12) . . . . ?
C11 C12 C13 C10 178.2(7) . . . . ?
O7 C10 C13 C12 -5.2(11) . . . . ?
O8 C10 C13 C12 177.5(7) . . . . ?
Cd1 C10 C13 C12 -136(2) 5_666 . . . ?
O7 C10 C13 C14 172.8(7) . . . . ?
O8 C10 C13 C14 -4.5(11) . . . . ?
Cd1 C10 C13 C14 42(3) 5_666 . . . ?
C12 C13 C14 C15 0.3(12) . . . . ?
C10 C13 C14 C15 -177.6(7) . . . . ?
C13 C14 C15 C16 0.6(12) . . . . ?
C13 C14 C15 C7 -176.5(7) . . . . ?
C8 C7 C15 C16 153.2(8) . . . . ?
C6 C7 C15 C16 -26.1(13) . . . . ?
C8 C7 C15 C14 -29.8(12) . . . . ?
C6 C7 C15 C14 150.9(8) . . . . ?
C14 C15 C16 C11 -2.2(12) . . . . ?
C7 C15 C16 C11 174.7(8) . . . . ?
C12 C11 C16 C15 2.8(12) . . . . ?
C9 C11 C16 C15 -174.5(7) . . . . ?
Cd4 O10 C17 O9 6.2(8) . . . . ?
Cd4 O10 C17 C19 -173.3(7) . . . . ?
Cd3 O9 C17 O10 105.2(8) . . . . ?
Cd4 O9 C17 O10 -6.4(8) . . . . ?
Cd3 O9 C17 C19 -75.3(9) . . . . ?
Cd4 O9 C17 C19 173.1(6) . . . . ?
Cd1 O11 C18 O12 1.8(8) 3_656 . . . ?
Cd1 O11 C18 C21 -175.9(6) 3_656 . . . ?
Cd1 O12 C18 O11 -1.8(8) 3_656 . . . ?
Cd1 O12 C18 C21 175.9(6) 3_656 . . . ?
O10 C17 C19 C24 171.0(8) . . . . ?
O9 C17 C19 C24 -8.6(12) . . . . ?
O10 C17 C19 C20 -8.3(13) . . . . ?
O9 C17 C19 C20 172.2(8) . . . . ?
C24 C19 C20 C21 0.5(13) . . . . ?
C17 C19 C20 C21 179.8(8) . . . . ?
C19 C20 C21 C22 -2.9(13) . . . . ?
C19 C20 C21 C18 175.9(8) . . . . ?
O11 C18 C21 C20 4.0(12) . . . . ?
O12 C18 C21 C20 -173.8(8) . . . . ?
Cd1 C18 C21 C20 -75(8) 3_656 . . . ?
O11 C18 C21 C22 -177.3(8) . . . . ?
O12 C18 C21 C22 5.0(12) . . . . ?
Cd1 C18 C21 C22 104(8) 3_656 . . . ?
C20 C21 C22 C23 3.3(13) . . . . ?
C18 C21 C22 C23 -175.5(8) . . . . ?
C21 C22 C23 C24 -1.2(13) . . . . ?
C21 C22 C23 C31 177.6(8) . . . . ?
C20 C19 C24 C23 1.7(13) . . . . ?
C17 C19 C24 C23 -177.6(8) . . . . ?
C22 C23 C24 C19 -1.3(13) . . . . ?
C31 C23 C24 C19 179.8(8) . . . . ?
Cd4 O14 C25 O13 6.2(8) 8_765 . . . ?
Cd4 O14 C25 C27 -174.5(6) 8_765 . . . ?
Cd4 O13 C25 O14 -6.1(8) 8_765 . . . ?
Cd4 O13 C25 C27 174.6(7) 8_765 . . . ?
Cd2 O15 C26 O16 -5(2) 7_576 . . . ?
Cd2 O15 C26 C29 178.2(12) 7_576 . . . ?
Cd1 O16 C26 O15 -4.9(11) 7_576 . . . ?
Cd1 O16 C26 C29 172.1(5) 7_576 . . . ?
O14 C25 C27 C28 -177.5(8) . . . . ?
O13 C25 C27 C28 1.8(12) . . . . ?
Cd4 C25 C27 C28 103(6) 8_765 . . . ?
O14 C25 C27 C32 2.7(12) . . . . ?
O13 C25 C27 C32 -178.0(8) . . . . ?
Cd4 C25 C27 C32 -76(6) 8_765 . . . ?
C32 C27 C28 C29 1.8(12) . . . . ?
C25 C27 C28 C29 -178.0(7) . . . . ?
C27 C28 C29 C30 -1.9(12) . . . . ?
C27 C28 C29 C26 177.9(7) . . . . ?
O15 C26 C29 C30 -179.9(8) . . . . ?
O16 C26 C29 C30 2.9(11) . . . . ?
O15 C26 C29 C28 0.3(12) . . . . ?
O16 C26 C29 C28 -176.9(7) . . . . ?
C28 C29 C30 C31 1.6(12) . . . . ?
C26 C29 C30 C31 -178.2(7) . . . . ?
C29 C30 C31 C32 -1.2(12) . . . . ?
C29 C30 C31 C23 178.0(8) . . . . ?
C24 C23 C31 C30 161.9(8) . . . . ?
C22 C23 C31 C30 -17.0(13) . . . . ?
C24 C23 C31 C32 -19.0(13) . . . . ?
C22 C23 C31 C32 162.2(8) . . . . ?
C28 C27 C32 C31 -1.4(13) . . . . ?
C25 C27 C32 C31 178.4(8) . . . . ?
C30 C31 C32 C27 1.0(12) . . . . ?
C23 C31 C32 C27 -178.2(8) . . . . ?
Cd2 O17 C33 N1 -138.9(11) . . . . ?
Cd2 O17 C33 C34 41(3) . . . . ?
C35 N1 C33 O17 176.0(14) . . . . ?
C36 N1 C33 O17 0(2) . . . . ?
C35 N1 C33 C34 -4(2) . . . . ?
C36 N1 C33 C34 -179.8(15) . . . . ?
Cd3 O18 C37 N2 -172.0(8) . . . . ?
Cd3 O18 C37 C38 5.7(19) . . . . ?
C40 N2 C37 O18 5(2) . . . . ?
C39 N2 C37 O18 -168.7(13) . . . . ?
C40 N2 C37 C38 -173.1(15) . . . . ?
C39 N2 C37 C38 14(2) . . . . ?
Cd3 O19 C41 N3 122.7(12) . . . . ?
Cd3 O19 C41 C42 -60.5(13) . . . . ?
C44 N3 C41 O19 -7.7(18) . . . . ?
C43 N3 C41 O19 173.1(11) . . . . ?
C44 N3 C41 C42 175.4(9) . . . . ?
C43 N3 C41 C42 -3.9(16) . . . . ?
Cd3 O20 C45 N4 151.3(11) . . . . ?
Cd3 O20 C45 C46 -39.9(19) . . . . ?
C47 N4 C45 O20 -11(2) . . . . ?
C48 N4 C45 O20 174.4(12) . . . . ?
C47 N4 C45 C46 179.3(11) . . . . ?
C48 N4 C45 C46 5.1(19) . . . . ?
C51 N5 C49 O23 169(2) . . . . ?
C52 N5 C49 O23 -3(4) . . . . ?
C51 N5 C49 C50 12(4) . . . . ?
C52 N5 C49 C50 -159.4(19) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.157 0.250 226.4 3.6
2 0.000 0.843 0.750 226.4 3.7
3 0.250 0.272 0.021 827.3 -7.8
4 0.250 0.724 0.521 827.1 -7.7
5 0.500 0.657 0.250 226.4 4.1
6 0.500 0.343 0.750 226.4 3.7
7 0.750 0.763 0.479 827.4 -8.1
8 0.750 0.235 0.979 827.4 -7.1
_platon_squeeze_details          
; 
;


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.132
