# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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 1417833'
_audit_update_record             
;
2015-08-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Cd-TCA-DMF
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H52 Cd5 N4 O26, 2(C2 H8 N), 2(H2 O)'
_chemical_formula_sum            'C88 H72 Cd5 N6 O28'
_chemical_formula_weight         2223.52

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)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   14.6261(6)
_cell_length_b                   23.2526(9)
_cell_length_c                   15.7357(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.099(2)
_cell_angle_gamma                90.00
_cell_volume                     5115.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9454
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2212
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27989
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8921
_reflns_number_gt                7343
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.1094P)²+8.9216P] 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_number_reflns         8921
_refine_ls_number_parameters     576
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.075
_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 0.25727(3) 0.300729(18) 0.69677(3) 0.03433(15) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.5000 0.5000 0.02651(17) Uani 1 2 d S . .
Cd3 Cd 0.23509(3) 0.437743(16) 0.58374(3) 0.02975(15) Uani 1 1 d . . .
C1 C -0.1591(4) 0.2931(3) 0.6607(5) 0.0422(16) Uani 1 1 d . . .
C2 C -0.0705(4) 0.2996(3) 0.7213(4) 0.0397(15) Uani 1 1 d . . .
H2 H -0.0593 0.2858 0.7789 0.048 Uiso 1 1 calc R . .
C3 C 0.0025(4) 0.3268(3) 0.6967(4) 0.0371(14) Uani 1 1 d . . .
H3 H 0.0625 0.3310 0.7380 0.044 Uiso 1 1 calc R . .
C4 C -0.0133(4) 0.3477(2) 0.6117(4) 0.0329(13) Uani 1 1 d . . .
C5 C -0.1037(5) 0.3410(3) 0.5513(5) 0.0478(17) Uani 1 1 d . . .
H5 H -0.1154 0.3552 0.4939 0.057 Uiso 1 1 calc R . .
C6 C -0.1762(5) 0.3137(3) 0.5753(5) 0.0532(19) Uani 1 1 d . . .
H6 H -0.2361 0.3092 0.5341 0.064 Uiso 1 1 calc R . .
C7 C 0.0623(4) 0.3781(2) 0.5851(4) 0.0329(13) Uani 1 1 d . . .
C8 C -0.2180(4) 0.2114(3) 0.7302(5) 0.0415(15) Uani 1 1 d . . .
C9 C -0.1490(4) 0.1736(3) 0.7179(5) 0.0426(15) Uani 1 1 d . . .
H9 H -0.1118 0.1838 0.6815 0.051 Uiso 1 1 calc R . .
C10 C -0.1362(4) 0.1204(3) 0.7606(4) 0.0378(14) Uani 1 1 d . . .
H10 H -0.0878 0.0961 0.7550 0.045 Uiso 1 1 calc R . .
C11 C -0.1934(4) 0.1036(2) 0.8102(4) 0.0361(13) Uani 1 1 d . . .
C12 C -0.2617(5) 0.1411(3) 0.8227(5) 0.0481(17) Uani 1 1 d . . .
H12 H -0.3007 0.1298 0.8569 0.058 Uiso 1 1 calc R . .
C13 C -0.2725(5) 0.1948(3) 0.7852(5) 0.0504(18) Uani 1 1 d . . .
H13 H -0.3165 0.2203 0.7966 0.061 Uiso 1 1 calc R . .
C14 C 0.1849(5) 0.5442(3) 0.6495(4) 0.0396(15) Uani 1 1 d . . .
C15 C 0.6752(4) 0.2913(3) 0.6650(5) 0.0470(17) Uani 1 1 d . . .
C16 C 0.6674(5) 0.3494(3) 0.6772(6) 0.060(2) Uani 1 1 d . . .
H16 H 0.7224 0.3716 0.6980 0.073 Uiso 1 1 calc R . .
C17 C 0.5793(5) 0.3751(3) 0.6589(6) 0.058(2) Uani 1 1 d . . .
H17 H 0.5754 0.4145 0.6672 0.069 Uiso 1 1 calc R . .
C18 C 0.4954(4) 0.3428(3) 0.6278(4) 0.0414(15) Uani 1 1 d . . .
C19 C 0.5037(5) 0.2853(3) 0.6144(5) 0.0474(16) Uani 1 1 d . . .
H19 H 0.4487 0.2631 0.5938 0.057 Uiso 1 1 calc R . .
C20 C 0.5923(5) 0.2593(3) 0.6307(5) 0.0510(18) Uani 1 1 d . . .
H20 H 0.5963 0.2204 0.6187 0.061 Uiso 1 1 calc R . .
C21 C 0.3995(4) 0.3714(3) 0.6114(4) 0.0408(15) Uani 1 1 d . . .
C22 C 0.1679(4) 0.4879(3) 0.4008(4) 0.0366(14) Uani 1 1 d . . .
C23 C 0.1659(4) 0.5044(2) 0.3071(4) 0.0342(13) Uani 1 1 d . . .
C24 C 0.0869(4) 0.5331(3) 0.2526(4) 0.0380(14) Uani 1 1 d . . .
H24 H 0.0362 0.5427 0.2744 0.046 Uiso 1 1 calc R . .
C25 C 0.0828(4) 0.5475(3) 0.1675(4) 0.0407(14) Uani 1 1 d . . .
H25 H 0.0286 0.5658 0.1317 0.049 Uiso 1 1 calc R . .
C26 C 0.1582(4) 0.5354(3) 0.1333(4) 0.0374(14) Uani 1 1 d . . .
C27 C 0.2380(5) 0.5081(3) 0.1890(4) 0.0473(17) Uani 1 1 d . . .
H27 H 0.2908 0.5011 0.1691 0.057 Uiso 1 1 calc R . .
C28 C 0.2398(5) 0.4914(3) 0.2733(4) 0.0420(15) Uani 1 1 d . . .
H28 H 0.2921 0.4709 0.3081 0.050 Uiso 1 1 calc R . .
C29 C 0.1860(5) 0.5068(3) -0.0078(4) 0.0423(15) Uani 1 1 d . . .
C30 C 0.1722(5) 0.4492(3) 0.0034(5) 0.0517(17) Uani 1 1 d . . .
H30 H 0.1436 0.4373 0.0459 0.062 Uiso 1 1 calc R . .
C31 C 0.2004(5) 0.4090(3) -0.0478(5) 0.0565(19) Uani 1 1 d . . .
H31 H 0.1924 0.3702 -0.0379 0.068 Uiso 1 1 calc R . .
C32 C 0.2398(5) 0.4248(4) -0.1127(5) 0.0555(19) Uani 1 1 d . . .
C33 C 0.2535(6) 0.4822(4) -0.1249(5) 0.061(2) Uani 1 1 d . . .
H33 H 0.2808 0.4935 -0.1687 0.073 Uiso 1 1 calc R . .
C34 C 0.2272(6) 0.5242(3) -0.0730(5) 0.0543(18) Uani 1 1 d . . .
H34 H 0.2371 0.5630 -0.0818 0.065 Uiso 1 1 calc R . .
C35 C 0.2653(5) 0.3800(5) 0.8268(6) 0.075(3) Uani 1 1 d . . .
C36 C -0.0912(5) 0.0940(3) 0.5002(4) 0.0410(14) Uani 1 1 d . . .
C37 C -0.0289(5) 0.0861(3) 0.5845(4) 0.0424(15) Uani 1 1 d . . .
H37 H -0.0320 0.0525 0.6157 0.051 Uiso 1 1 calc R . .
C38 C 0.0381(4) 0.1277(3) 0.6228(4) 0.0382(14) Uani 1 1 d . . .
H38 H 0.0791 0.1217 0.6797 0.046 Uiso 1 1 calc R . .
C39 C 0.0452(5) 0.1778(3) 0.5785(4) 0.0392(14) Uani 1 1 d . . .
C40 C -0.0219(6) 0.1870(3) 0.4959(5) 0.0530(18) Uani 1 1 d . . .
H40 H -0.0209 0.2213 0.4658 0.064 Uiso 1 1 calc R . .
C41 C -0.0892(5) 0.1463(3) 0.4586(5) 0.0528(18) Uani 1 1 d . . .
H41 H -0.1343 0.1538 0.4043 0.063 Uiso 1 1 calc R . .
C42 C 0.1222(5) 0.2205(3) 0.6160(5) 0.0434(15) Uani 1 1 d . . .
C43 C 0.1042(8) 0.3133(5) 0.3733(7) 0.093(3) Uani 1 1 d . . .
H43A H 0.1029 0.3521 0.3934 0.140 Uiso 1 1 calc R . .
H43B H 0.0588 0.2906 0.3920 0.140 Uiso 1 1 calc R . .
H43C H 0.0880 0.3128 0.3095 0.140 Uiso 1 1 calc R . .
C44 C 0.2747(12) 0.3153(7) 0.3909(9) 0.151(6) Uani 1 1 d . . .
H44A H 0.2542 0.3216 0.3278 0.226 Uiso 1 1 calc R . .
H44B H 0.3326 0.2931 0.4066 0.226 Uiso 1 1 calc R . .
H44C H 0.2863 0.3516 0.4211 0.226 Uiso 1 1 calc R . .
N1 N -0.2343(3) 0.2651(2) 0.6864(5) 0.0533(16) Uani 1 1 d . . .
N2 N 0.1545(4) 0.5495(2) 0.0448(3) 0.0469(14) Uani 1 1 d . . .
N3 N 0.2081(11) 0.2874(6) 0.4143(7) 0.149(5) Uani 1 1 d . . .
H3A H 0.2225 0.2878 0.4739 0.178 Uiso 1 1 calc R . .
H3B H 0.2080 0.2505 0.3970 0.178 Uiso 1 1 calc R . .
O1 O 0.0418(3) 0.40498(16) 0.5130(3) 0.0418(10) Uani 1 1 d . . .
O2 O 0.1474(3) 0.37634(17) 0.6369(3) 0.0450(11) Uani 1 1 d . . .
O3 O 0.2588(4) 0.5255(2) 0.6336(4) 0.0587(13) Uani 1 1 d . . .
O4 O 0.1087(3) 0.51699(18) 0.6364(3) 0.0458(11) Uani 1 1 d . . .
O5 O 0.3950(3) 0.4241(2) 0.6121(4) 0.0581(13) Uani 1 1 d . . .
O6 O 0.3262(3) 0.3401(2) 0.5962(3) 0.0471(11) Uani 1 1 d . . .
O7 O 0.2246(3) 0.4497(2) 0.4403(3) 0.0467(11) Uani 1 1 d . . .
O8 O 0.1114(3) 0.51523(19) 0.4337(3) 0.0468(11) Uani 1 1 d . . .
O9 O 0.3126(4) 0.3962(3) 0.7768(5) 0.099(3) Uani 1 1 d . . .
O10 O 0.2360(5) 0.3293(3) 0.8296(4) 0.0821(19) Uani 1 1 d . . .
O11 O 0.1617(4) 0.2210(2) 0.6980(3) 0.0579(13) Uani 1 1 d . . .
O12 O 0.1480(4) 0.2545(2) 0.5656(3) 0.0597(13) Uani 1 1 d . . .
O13 O 0.3898(5) 0.2492(4) 0.7585(6) 0.151(5) Uani 1 1 d . . .
H13A H 0.3972 0.2136 0.7708 0.227 Uiso 1 1 d R . .
H13B H 0.4438 0.2655 0.7793 0.227 Uiso 1 1 d R . .
O14 O 0.5644(19) 0.3115(14) 0.8924(16) 0.49(2) Uani 1 1 d D . .
H14A H 0.6126 0.3298 0.9254 0.728 Uiso 1 1 d RD . .
H14B H 0.5155 0.3326 0.8851 0.728 Uiso 1 1 d RD . .


_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 O13 2.243(6) . ?
Cd1 O10 2.300(6) . ?
Cd1 O6 2.302(4) . ?
Cd1 O11 2.326(5) . ?
Cd1 O2 2.382(4) . ?
Cd1 O12 2.456(5) . ?
Cd1 O9 2.563(6) . ?
Cd2 O8 2.207(4) . ?
Cd2 O8 2.207(4) 3_566 ?
Cd2 O1 2.286(4) 3_566 ?
Cd2 O1 2.286(4) . ?
Cd2 O4 2.299(4) . ?
Cd2 O4 2.299(4) 3_566 ?
Cd3 O3 2.176(4) . ?
Cd3 O7 2.235(4) . ?
Cd3 O2 2.239(4) . ?
Cd3 O5 2.271(4) . ?
Cd3 O6 2.610(5) . ?
C1 C2 1.372(9) . ?
C1 C6 1.379(10) . ?
C1 N1 1.435(7) . ?
C2 C3 1.391(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(9) . ?
C4 C7 1.474(7) . ?
C5 C6 1.380(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.252(7) . ?
C7 O2 1.272(7) . ?
C8 C13 1.393(8) . ?
C8 C9 1.394(8) . ?
C8 N1 1.413(8) . ?
C9 C10 1.393(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(9) . ?
C11 C14 1.509(8) 2_546 ?
C12 C13 1.370(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.245(8) . ?
C14 O3 1.258(8) . ?
C14 C11 1.509(8) 2_556 ?
C15 C16 1.375(10) . ?
C15 C20 1.389(10) . ?
C15 N1 1.404(8) 1_655 ?
C16 C17 1.371(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(9) . ?
C18 C21 1.504(8) . ?
C19 C20 1.383(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O5 1.228(8) . ?
C21 O6 1.258(8) . ?
C22 O7 1.249(8) . ?
C22 O8 1.266(7) . ?
C22 C23 1.514(8) . ?
C23 C28 1.371(8) . ?
C23 C24 1.392(8) . ?
C24 C25 1.364(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(9) . ?
C26 N2 1.416(7) . ?
C27 C28 1.376(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.374(10) . ?
C29 C34 1.394(9) . ?
C29 N2 1.450(8) . ?
C30 C31 1.373(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.363(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(11) . ?
C32 C35 1.529(10) 1_554 ?
C33 C34 1.397(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O9 1.247(11) . ?
C35 O10 1.261(12) . ?
C35 C32 1.529(10) 1_556 ?
C36 C37 1.384(9) . ?
C36 C41 1.385(9) . ?
C36 N2 1.431(8) 2_545 ?
C37 C38 1.382(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(10) . ?
C39 C42 1.486(9) . ?
C40 C41 1.368(10) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O11 1.249(8) . ?
C42 O12 1.253(8) . ?
C43 N3 1.585(16) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N3 1.310(17) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N1 C15 1.404(8) 1_455 ?
N2 C36 1.431(8) 2 ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8569 . ?
O14 H14B 0.8468 . ?

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
O13 Cd1 O10 95.2(3) . . ?
O13 Cd1 O6 90.7(2) . . ?
O10 Cd1 O6 135.5(2) . . ?
O13 Cd1 O11 90.9(3) . . ?
O10 Cd1 O11 88.9(2) . . ?
O6 Cd1 O11 135.14(17) . . ?
O13 Cd1 O2 164.3(3) . . ?
O10 Cd1 O2 83.7(2) . . ?
O6 Cd1 O2 79.35(14) . . ?
O11 Cd1 O2 104.77(17) . . ?
O13 Cd1 O12 113.3(3) . . ?
O10 Cd1 O12 131.4(2) . . ?
O6 Cd1 O12 84.55(16) . . ?
O11 Cd1 O12 54.11(17) . . ?
O2 Cd1 O12 78.10(17) . . ?
O13 Cd1 O9 98.2(4) . . ?
O10 Cd1 O9 53.9(2) . . ?
O6 Cd1 O9 81.6(2) . . ?
O11 Cd1 O9 142.21(19) . . ?
O2 Cd1 O9 68.5(2) . . ?
O12 Cd1 O9 145.6(2) . . ?
O8 Cd2 O8 180.000(1) . 3_566 ?
O8 Cd2 O1 91.05(15) . 3_566 ?
O8 Cd2 O1 88.95(15) 3_566 3_566 ?
O8 Cd2 O1 88.95(15) . . ?
O8 Cd2 O1 91.05(15) 3_566 . ?
O1 Cd2 O1 180.000(1) 3_566 . ?
O8 Cd2 O4 90.57(18) . . ?
O8 Cd2 O4 89.43(18) 3_566 . ?
O1 Cd2 O4 90.61(16) 3_566 . ?
O1 Cd2 O4 89.39(16) . . ?
O8 Cd2 O4 89.43(18) . 3_566 ?
O8 Cd2 O4 90.57(18) 3_566 3_566 ?
O1 Cd2 O4 89.39(16) 3_566 3_566 ?
O1 Cd2 O4 90.61(16) . 3_566 ?
O4 Cd2 O4 180.000(1) . 3_566 ?
O3 Cd3 O7 101.76(19) . . ?
O3 Cd3 O2 120.73(19) . . ?
O7 Cd3 O2 125.46(18) . . ?
O3 Cd3 O5 90.81(19) . . ?
O7 Cd3 O5 88.69(18) . . ?
O2 Cd3 O5 120.49(17) . . ?
O3 Cd3 O6 139.83(17) . . ?
O7 Cd3 O6 93.80(15) . . ?
O2 Cd3 O6 75.72(14) . . ?
O5 Cd3 O6 52.41(17) . . ?
C2 C1 C6 120.2(5) . . ?
C2 C1 N1 120.0(6) . . ?
C6 C1 N1 119.8(6) . . ?
C1 C2 C3 120.2(6) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 C7 121.3(5) . . ?
C5 C4 C7 120.1(5) . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 119.4(6) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O1 C7 O2 121.7(5) . . ?
O1 C7 C4 119.8(6) . . ?
O2 C7 C4 118.5(5) . . ?
C13 C8 C9 118.8(5) . . ?
C13 C8 N1 120.2(5) . . ?
C9 C8 N1 121.0(5) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 C14 121.0(5) . 2_546 ?
C12 C11 C14 119.4(6) . 2_546 ?
C13 C12 C11 120.6(6) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O4 C14 O3 124.8(6) . . ?
O4 C14 C11 119.6(6) . 2_556 ?
O3 C14 C11 115.5(6) . 2_556 ?
C16 C15 C20 118.7(6) . . ?
C16 C15 N1 120.3(6) . 1_655 ?
C20 C15 N1 121.0(6) . 1_655 ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.9(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 118.1(6) . . ?
C19 C18 C21 121.8(6) . . ?
C17 C18 C21 120.1(6) . . ?
C18 C19 C20 121.3(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 120.2(6) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
O5 C21 O6 122.2(6) . . ?
O5 C21 C18 119.2(6) . . ?
O6 C21 C18 118.5(6) . . ?
O7 C22 O8 124.8(6) . . ?
O7 C22 C23 118.9(5) . . ?
O8 C22 C23 116.3(5) . . ?
C28 C23 C24 118.2(5) . . ?
C28 C23 C22 122.0(6) . . ?
C24 C23 C22 119.8(5) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 121.3(6) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 117.5(5) . . ?
C27 C26 N2 120.6(5) . . ?
C25 C26 N2 121.9(6) . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C23 C28 C27 121.2(6) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C34 119.2(6) . . ?
C30 C29 N2 120.7(6) . . ?
C34 C29 N2 120.0(6) . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 121.5(7) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 118.6(6) . . ?
C31 C32 C35 121.2(8) . 1_554 ?
C33 C32 C35 120.2(8) . 1_554 ?
C32 C33 C34 121.4(7) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 118.7(7) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
O9 C35 O10 124.2(8) . . ?
O9 C35 C32 118.0(10) . 1_556 ?
O10 C35 C32 117.8(8) . 1_556 ?
C37 C36 C41 118.1(6) . . ?
C37 C36 N2 121.7(6) . 2_545 ?
C41 C36 N2 120.1(6) . 2_545 ?
C38 C37 C36 120.4(6) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 121.4(6) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 117.6(6) . . ?
C38 C39 C42 121.7(6) . . ?
C40 C39 C42 120.7(6) . . ?
C41 C40 C39 120.9(6) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C36 121.2(7) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
O11 C42 O12 121.0(6) . . ?
O11 C42 C39 118.8(6) . . ?
O12 C42 C39 120.2(6) . . ?
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 . . ?
C15 N1 C8 120.8(5) 1_455 . ?
C15 N1 C1 118.9(5) 1_455 . ?
C8 N1 C1 120.3(5) . . ?
C26 N2 C36 119.1(5) . 2 ?
C26 N2 C29 118.5(5) . . ?
C36 N2 C29 118.7(5) 2 . ?
C44 N3 C43 113.6(13) . . ?
C44 N3 H3A 108.8 . . ?
C43 N3 H3A 108.8 . . ?
C44 N3 H3B 108.8 . . ?
C43 N3 H3B 108.8 . . ?
H3A N3 H3B 107.7 . . ?
C7 O1 Cd2 123.3(3) . . ?
C7 O2 Cd3 107.4(3) . . ?
C7 O2 Cd1 134.2(4) . . ?
Cd3 O2 Cd1 102.96(15) . . ?
C14 O3 Cd3 110.0(4) . . ?
C14 O4 Cd2 125.5(4) . . ?
C21 O5 Cd3 101.1(4) . . ?
C21 O6 Cd1 128.3(4) . . ?
C21 O6 Cd3 84.3(4) . . ?
Cd1 O6 Cd3 94.63(14) . . ?
C22 O7 Cd3 115.4(4) . . ?
C22 O8 Cd2 140.7(4) . . ?
C35 O9 Cd1 84.0(6) . . ?
C35 O10 Cd1 95.7(5) . . ?
C42 O11 Cd1 95.4(4) . . ?
C42 O12 Cd1 89.2(4) . . ?
Cd1 O13 H13A 131.0 . . ?
Cd1 O13 H13B 121.0 . . ?
H13A O13 H13B 107.7 . . ?
H14A O14 H14B 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O12 0.90 2.19 2.875(12) 132.4 .
N3 H3A O6 0.90 2.40 3.127(14) 137.7 .
N3 H3B O10 0.90 2.23 3.101(16) 162.0 4_565
O13 H13B O14 0.85 2.36 3.15(4) 153.6 .
O14 H14B O13 0.85 2.99 3.15(4) 92.5 .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.243
####################################################################### 
# 
# 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_xb7311_0m
_database_code_depnum_ccdc_archive 'CCDC 1417834'
_audit_update_record             
;
2015-08-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Cd-TCA-DEF
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H48 Cd5 N4 O26, 2(C4 H9 N O), 2(C2 H8 N) '
_chemical_formula_sum            'C96 H82 Cd5 N8 O28'
_chemical_formula_weight         2357.70

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'
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)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   14.5196(9)
_cell_length_b                   23.3670(14)
_cell_length_c                   15.6042(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4750(10)
_cell_angle_gamma                90.00
_cell_volume                     5049.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5495
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2356
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24914
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8877
_reflns_number_gt                7092
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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+0.0010P] 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_number_reflns         8877
_refine_ls_number_parameters     624
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.086
_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 0.74343(3) 0.058094(17) 1.08387(3) 0.03008(14) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.0000 1.0000 0.02560(16) Uani 1 2 d S . .
Cd3 Cd 0.76650(3) 0.193777(18) 1.19489(3) 0.03642(15) Uani 1 1 d . . .
C1 C 0.6535(5) -0.0386(3) 0.6288(4) 0.0396(14) Uani 1 1 d . . .
C2 C 0.7334(5) -0.0097(3) 0.6831(4) 0.0442(16) Uani 1 1 d . . .
H2 H 0.7848 -0.0015 0.6611 0.053 Uiso 1 1 calc R . .
C3 C 0.7381(4) 0.0071(3) 0.7681(4) 0.0383(14) Uani 1 1 d . . .
H3 H 0.7919 0.0270 0.8028 0.046 Uiso 1 1 calc R . .
C4 C 0.6630(4) -0.0053(2) 0.8031(4) 0.0332(13) Uani 1 1 d . . .
C5 C 0.6654(4) 0.0116(2) 0.8969(4) 0.0325(13) Uani 1 1 d . . .
C6 C 0.5839(4) -0.0349(3) 0.7499(4) 0.0392(14) Uani 1 1 d . . .
H6 H 0.5333 -0.0442 0.7725 0.047 Uiso 1 1 calc R . .
C7 C 0.5795(5) -0.0508(3) 0.6637(4) 0.0445(16) Uani 1 1 d . . .
H7 H 0.5254 -0.0702 0.6284 0.053 Uiso 1 1 calc R . .
C8 C 0.6835(5) -0.0143(3) 0.4865(4) 0.0436(15) Uani 1 1 d . . .
C9 C 0.7278(5) -0.0346(3) 0.4249(4) 0.0536(18) Uani 1 1 d . . .
H9 H 0.7372 -0.0737 0.4204 0.064 Uiso 1 1 calc R . .
C10 C 0.7584(6) 0.0033(4) 0.3697(5) 0.063(2) Uani 1 1 d . . .
H10 H 0.7873 -0.0106 0.3282 0.076 Uiso 1 1 calc R . .
C11 C 0.7455(5) 0.0617(3) 0.3770(5) 0.0499(17) Uani 1 1 d . . .
C12 C 0.7019(5) 0.0817(3) 0.4390(5) 0.0531(17) Uani 1 1 d . . .
H12 H 0.6928 0.1208 0.4442 0.064 Uiso 1 1 calc R . .
C13 C 0.6715(5) 0.0435(3) 0.4936(4) 0.0500(17) Uani 1 1 d . . .
H13 H 0.6429 0.0575 0.5353 0.060 Uiso 1 1 calc R . .
C14 C 0.7748(5) 0.1021(4) 1.3148(5) 0.067(2) Uani 1 1 d . . .
C15 C 0.5832(5) -0.0974(3) 0.4944(4) 0.0446(15) Uani 1 1 d . . .
C16 C 0.5192(5) -0.0877(3) 0.4096(4) 0.0416(15) Uani 1 1 d . . .
H16 H 0.5233 -0.0540 0.3795 0.050 Uiso 1 1 calc R . .
C17 C 0.4492(5) -0.1280(3) 0.3695(4) 0.0424(15) Uani 1 1 d . . .
H17 H 0.4068 -0.1210 0.3126 0.051 Uiso 1 1 calc R . .
C18 C 0.4422(5) -0.1783(3) 0.4135(4) 0.0431(15) Uani 1 1 d . . .
C19 C 0.5096(6) -0.1887(3) 0.4956(5) 0.058(2) Uani 1 1 d . . .
H19 H 0.5079 -0.2232 0.5248 0.070 Uiso 1 1 calc R . .
C20 C 0.5788(6) -0.1491(3) 0.5347(5) 0.0579(19) Uani 1 1 d . . .
H20 H 0.6238 -0.1574 0.5897 0.070 Uiso 1 1 calc R . .
C21 C 0.6368(5) 0.2797(3) 1.1271(5) 0.0463(16) Uani 1 1 d . . .
C22 C 0.7114(4) -0.2132(3) 1.2630(5) 0.0416(15) Uani 1 1 d . . .
C23 C 0.7679(5) -0.1981(3) 1.2082(5) 0.0498(18) Uani 1 1 d . . .
H23 H 0.8111 -0.2244 1.1973 0.060 Uiso 1 1 calc R . .
C24 C 0.7601(5) -0.1455(3) 1.1707(4) 0.0462(16) Uani 1 1 d . . .
H24 H 0.8000 -0.1356 1.1364 0.055 Uiso 1 1 calc R . .
C25 C 0.6936(4) -0.1060(2) 1.1826(4) 0.0350(13) Uani 1 1 d . . .
C26 C 0.6346(4) -0.1220(3) 1.2330(4) 0.0418(15) Uani 1 1 d . . .
H26 H 0.5878 -0.0967 1.2396 0.050 Uiso 1 1 calc R . .
C27 C 0.6435(4) -0.1749(3) 1.2740(4) 0.0420(15) Uani 1 1 d . . .
H27 H 0.6039 -0.1847 1.3088 0.050 Uiso 1 1 calc R . .
C28 C 0.6890(4) -0.0477(3) 1.1442(4) 0.0382(14) Uani 1 1 d . . .
C29 C 1.1827(4) 0.2062(3) 1.1678(5) 0.0452(16) Uani 1 1 d . . .
C30 C 1.0997(4) 0.2369(3) 1.1340(5) 0.0490(17) Uani 1 1 d . . .
H30 H 1.1032 0.2759 1.1233 0.059 Uiso 1 1 calc R . .
C31 C 1.0104(5) 0.2108(3) 1.1154(5) 0.0513(17) Uani 1 1 d . . .
H31 H 0.9543 0.2325 1.0953 0.062 Uiso 1 1 calc R . .
C32 C 1.0046(4) 0.1518(3) 1.1269(4) 0.0407(14) Uani 1 1 d . . .
C33 C 1.0902(4) 0.1207(3) 1.1575(5) 0.0567(19) Uani 1 1 d . . .
H33 H 1.0871 0.0812 1.1637 0.068 Uiso 1 1 calc R . .
C34 C 1.1782(4) 0.1466(3) 1.1785(5) 0.0514(18) Uani 1 1 d . . .
H34 H 1.2345 0.1252 1.1996 0.062 Uiso 1 1 calc R . .
C35 C 0.9093(4) 0.1221(3) 1.1083(4) 0.0383(14) Uani 1 1 d . . .
C36 C 0.3498(4) 0.2079(3) 1.1655(4) 0.0419(15) Uani 1 1 d . . .
C37 C 0.4419(4) 0.2007(3) 1.2245(4) 0.0407(15) Uani 1 1 d . . .
H37 H 0.4559 0.2145 1.2829 0.049 Uiso 1 1 calc R . .
C38 C 0.5130(4) 0.1735(2) 1.1982(4) 0.0361(13) Uani 1 1 d . . .
H38 H 0.5741 0.1687 1.2389 0.043 Uiso 1 1 calc R . .
C39 C 0.4933(4) 0.1529(2) 1.1101(4) 0.0326(12) Uani 1 1 d . . .
C40 C 0.4022(5) 0.1606(3) 1.0510(4) 0.0487(16) Uani 1 1 d . . .
H40 H 0.3883 0.1474 0.9923 0.058 Uiso 1 1 calc R . .
C41 C 0.3321(4) 0.1876(3) 1.0778(5) 0.0553(19) Uani 1 1 d . . .
H41 H 0.2713 0.1926 1.0368 0.066 Uiso 1 1 calc R . .
C42 C 0.5648(4) 0.1210(2) 1.0808(4) 0.0349(13) Uani 1 1 d . . .
C43 C 0.7652(10) 0.2318(9) 0.9237(8) 0.165(8) Uani 1 1 d . . .
H43A H 0.7208 0.2615 0.8951 0.248 Uiso 1 1 calc R . .
H43B H 0.8252 0.2372 0.9108 0.248 Uiso 1 1 calc R . .
H43C H 0.7762 0.2334 0.9875 0.248 Uiso 1 1 calc R . .
C44 C 0.6113(7) 0.1803(5) 0.8783(6) 0.089(3) Uani 1 1 d . . .
H44A H 0.6032 0.1953 0.9329 0.133 Uiso 1 1 calc R . .
H44B H 0.5814 0.1433 0.8662 0.133 Uiso 1 1 calc R . .
H44C H 0.5817 0.2058 0.8295 0.133 Uiso 1 1 calc R . .
C45 C 0.8985(13) 0.1259(8) 0.6545(11) 0.212(10) Uani 1 1 d . . .
H45A H 0.8303 0.1193 0.6398 0.319 Uiso 1 1 calc R . .
H45B H 0.9209 0.1140 0.6054 0.319 Uiso 1 1 calc R . .
H45C H 0.9114 0.1660 0.6656 0.319 Uiso 1 1 calc R . .
C46 C 1.0103(10) 0.0399(7) 0.7353(10) 0.155(6) Uani 1 1 d D . .
H46A H 1.0744 0.0513 0.7373 0.233 Uiso 1 1 calc R . .
H46B H 0.9811 0.0192 0.6807 0.233 Uiso 1 1 calc R . .
H46C H 1.0132 0.0158 0.7859 0.233 Uiso 1 1 calc R . .
C47 C 0.9568(13) 0.0972(9) 0.8175(14) 0.211(12) Uani 1 1 d D . .
C48 C 1.0038(11) 0.0694(6) 0.9010(10) 0.150(6) Uani 1 1 d D . .
H48A H 0.9601 0.0426 0.9148 0.226 Uiso 1 1 calc R . .
H48B H 1.0228 0.0975 0.9479 0.226 Uiso 1 1 calc R . .
H48C H 1.0598 0.0495 0.8962 0.226 Uiso 1 1 calc R . .
N1 N 0.6489(4) -0.0543(2) 0.5389(3) 0.0509(15) Uani 1 1 d . . .
N2 N 0.7251(4) -0.2669(2) 1.3079(4) 0.0543(16) Uani 1 1 d . . .
N3 N 0.7236(9) 0.1747(5) 0.8888(7) 0.139(5) Uani 1 1 d . . .
H3A H 0.7507 0.1467 0.9279 0.167 Uiso 1 1 calc R . .
H3B H 0.7330 0.1670 0.8356 0.167 Uiso 1 1 calc R . .
N4 N 0.9509(13) 0.0920(8) 0.7385(15) 0.207(8) Uani 1 1 d DU . .
O1 O 0.6109(3) -0.01472(18) 0.9307(3) 0.0434(10) Uani 1 1 d . . .
O2 O 0.7238(3) 0.05031(19) 0.9360(3) 0.0448(10) Uani 1 1 d . . .
O3 O 0.7524(4) 0.1537(3) 1.3196(3) 0.0755(17) Uani 1 1 d . . .
O4 O 0.8166(4) 0.0825(3) 1.2607(4) 0.086(2) Uani 1 1 d . . .
O5 O 0.6797(4) 0.2806(2) 1.2087(3) 0.0604(13) Uani 1 1 d . . .
O6 O 0.6598(4) 0.2444(2) 1.0768(3) 0.0613(13) Uani 1 1 d . . .
O7 O 0.6161(3) -0.01655(17) 1.1346(3) 0.0419(10) Uani 1 1 d . . .
O8 O 0.7624(3) -0.03158(19) 1.1236(3) 0.0565(13) Uani 1 1 d . . .
O9 O 0.8331(3) 0.15293(19) 1.0942(3) 0.0415(10) Uani 1 1 d . . .
O10 O 0.9059(3) 0.06962(19) 1.1061(3) 0.0516(12) Uani 1 1 d . . .
O11 O 0.5388(3) 0.09382(17) 1.0087(3) 0.0416(10) Uani 1 1 d . . .
O12 O 0.6524(3) 0.12135(17) 1.1300(3) 0.0446(10) Uani 1 1 d . . .
O13 O 0.9042(4) 0.2405(3) 1.2679(5) 0.109(3) Uani 1 1 d . . .
O14 O 0.8934(12) 0.1456(6) 0.8176(10) 0.242(8) Uani 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O8 2.179(4) . ?
Cd1 O12 2.241(4) . ?
Cd1 O2 2.245(4) . ?
Cd1 O10 2.295(4) . ?
Cd1 O9 2.551(4) . ?
Cd2 O1 2.220(4) . ?
Cd2 O1 2.220(4) 3_657 ?
Cd2 O11 2.258(4) . ?
Cd2 O11 2.258(4) 3_657 ?
Cd2 O7 2.297(4) 3_657 ?
Cd2 O7 2.297(4) . ?
Cd3 O3 2.223(5) . ?
Cd3 O13 2.263(6) . ?
Cd3 O9 2.287(4) . ?
Cd3 O6 2.341(5) . ?
Cd3 O12 2.372(4) . ?
Cd3 O5 2.432(5) . ?
C1 C7 1.373(8) . ?
C1 C2 1.389(9) . ?
C1 N1 1.431(7) . ?
C2 C3 1.365(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.385(8) . ?
C4 C5 1.506(8) . ?
C5 O1 1.239(7) . ?
C5 O2 1.264(7) . ?
C6 C7 1.379(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.372(9) . ?
C8 C9 1.391(9) . ?
C8 N1 1.428(8) . ?
C9 C10 1.399(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(10) . ?
C11 C14 1.503(10) 1_554 ?
C12 C13 1.392(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.257(11) . ?
C14 O4 1.266(11) . ?
C14 C11 1.503(10) 1_556 ?
C15 C20 1.372(9) . ?
C15 C16 1.387(9) . ?
C15 N1 1.418(8) . ?
C16 C17 1.389(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(9) . ?
C18 C21 1.498(9) 2_646 ?
C19 C20 1.367(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O5 1.239(8) . ?
C21 O6 1.252(8) . ?
C21 C18 1.498(9) 2_656 ?
C22 C27 1.379(8) . ?
C22 C23 1.396(8) . ?
C22 N2 1.423(7) . ?
C23 C24 1.351(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(8) . ?
C25 C28 1.480(8) . ?
C26 C27 1.379(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O7 1.256(7) . ?
C28 O8 1.260(7) . ?
C29 C30 1.366(9) . ?
C29 C34 1.406(9) . ?
C29 N2 1.424(7) 2_757 ?
C30 C31 1.382(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(9) . ?
C32 C35 1.496(8) . ?
C33 C34 1.362(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O10 1.228(7) . ?
C35 O9 1.281(7) . ?
C36 C37 1.388(9) . ?
C36 C41 1.397(9) . ?
C36 N2 1.405(7) 2_657 ?
C37 C38 1.376(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.402(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(8) . ?
C39 C42 1.459(8) . ?
C40 C41 1.364(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O11 1.247(7) . ?
C42 O12 1.273(7) . ?
C43 N3 1.499(19) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N3 1.594(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N4 1.53(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N4 1.501(15) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N4 1.217(15) . ?
C47 C48 1.432(15) . ?
C47 O14 1.458(17) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N2 C36 1.405(7) 2_647 ?
N2 C29 1.424(7) 2_747 ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cd1 O12 125.41(18) . . ?
O8 Cd1 O2 100.41(18) . . ?
O12 Cd1 O2 118.56(16) . . ?
O8 Cd1 O10 91.91(17) . . ?
O12 Cd1 O10 123.56(16) . . ?
O2 Cd1 O10 88.42(17) . . ?
O8 Cd1 O9 143.02(15) . . ?
O12 Cd1 O9 75.29(14) . . ?
O2 Cd1 O9 92.29(14) . . ?
O10 Cd1 O9 53.58(14) . . ?
O1 Cd2 O1 180.000(1) . 3_657 ?
O1 Cd2 O11 88.58(15) . . ?
O1 Cd2 O11 91.42(15) 3_657 . ?
O1 Cd2 O11 91.42(15) . 3_657 ?
O1 Cd2 O11 88.58(15) 3_657 3_657 ?
O11 Cd2 O11 180.0 . 3_657 ?
O1 Cd2 O7 91.22(16) . 3_657 ?
O1 Cd2 O7 88.78(16) 3_657 3_657 ?
O11 Cd2 O7 89.60(15) . 3_657 ?
O11 Cd2 O7 90.40(15) 3_657 3_657 ?
O1 Cd2 O7 88.78(16) . . ?
O1 Cd2 O7 91.22(16) 3_657 . ?
O11 Cd2 O7 90.40(15) . . ?
O11 Cd2 O7 89.60(15) 3_657 . ?
O7 Cd2 O7 180.000(1) 3_657 . ?
O3 Cd3 O13 93.6(3) . . ?
O3 Cd3 O9 126.5(2) . . ?
O13 Cd3 O9 93.18(19) . . ?
O3 Cd3 O6 133.5(2) . . ?
O13 Cd3 O6 115.4(3) . . ?
O9 Cd3 O6 89.21(16) . . ?
O3 Cd3 O12 80.64(19) . . ?
O13 Cd3 O12 163.3(2) . . ?
O9 Cd3 O12 78.12(14) . . ?
O6 Cd3 O12 79.15(17) . . ?
O3 Cd3 O5 95.0(2) . . ?
O13 Cd3 O5 87.5(2) . . ?
O9 Cd3 O5 138.30(16) . . ?
O6 Cd3 O5 53.88(16) . . ?
O12 Cd3 O5 108.59(16) . . ?
C7 C1 C2 118.0(5) . . ?
C7 C1 N1 121.5(5) . . ?
C2 C1 N1 120.5(5) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C6 C4 C3 118.5(5) . . ?
C6 C4 C5 119.1(5) . . ?
C3 C4 C5 122.4(5) . . ?
O1 C5 O2 124.8(5) . . ?
O1 C5 C4 116.9(5) . . ?
O2 C5 C4 118.3(5) . . ?
C7 C6 C4 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
C1 C7 C6 121.3(6) . . ?
C1 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C13 C8 C9 119.2(6) . . ?
C13 C8 N1 121.6(6) . . ?
C9 C8 N1 119.2(6) . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.3(6) . . ?
C10 C11 C14 119.5(7) . 1_554 ?
C12 C11 C14 121.1(8) . 1_554 ?
C11 C12 C13 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.7(6) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
O3 C14 O4 124.8(7) . . ?
O3 C14 C11 115.9(8) . 1_556 ?
O4 C14 C11 119.3(9) . 1_556 ?
C20 C15 C16 118.1(6) . . ?
C20 C15 N1 121.2(6) . . ?
C16 C15 N1 120.7(6) . . ?
C15 C16 C17 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 118.3(6) . . ?
C19 C18 C21 121.1(6) . 2_646 ?
C17 C18 C21 120.6(6) . 2_646 ?
C20 C19 C18 121.1(7) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 121.3(7) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
O5 C21 O6 120.7(6) . . ?
O5 C21 C18 120.6(6) . 2_656 ?
O6 C21 C18 118.7(6) . 2_656 ?
C27 C22 C23 119.1(6) . . ?
C27 C22 N2 120.6(5) . . ?
C23 C22 N2 120.2(5) . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.3(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 118.1(5) . . ?
C26 C25 C28 121.4(5) . . ?
C24 C25 C28 120.5(5) . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C22 C27 C26 119.6(6) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
O7 C28 O8 122.8(5) . . ?
O7 C28 C25 121.1(5) . . ?
O8 C28 C25 116.1(5) . . ?
C30 C29 C34 119.9(6) . . ?
C30 C29 N2 121.4(6) . 2_757 ?
C34 C29 N2 118.7(6) . 2_757 ?
C29 C30 C31 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 118.5(6) . . ?
C33 C32 C35 120.1(6) . . ?
C31 C32 C35 121.4(6) . . ?
C34 C33 C32 121.7(6) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C29 119.1(6) . . ?
C33 C34 H34 120.5 . . ?
C29 C34 H34 120.5 . . ?
O10 C35 O9 122.1(5) . . ?
O10 C35 C32 119.7(6) . . ?
O9 C35 C32 118.2(6) . . ?
C37 C36 C41 117.8(5) . . ?
C37 C36 N2 122.2(6) . 2_657 ?
C41 C36 N2 120.1(6) . 2_657 ?
C38 C37 C36 121.2(5) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 118.9(5) . . ?
C40 C39 C42 119.1(5) . . ?
C38 C39 C42 121.9(5) . . ?
C41 C40 C39 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C36 121.5(6) . . ?
C40 C41 H41 119.2 . . ?
C36 C41 H41 119.2 . . ?
O11 C42 O12 121.5(5) . . ?
O11 C42 C39 119.5(5) . . ?
O12 C42 C39 118.9(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 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 C48 138(2) . . ?
N4 C47 O14 103.2(17) . . ?
C48 C47 O14 118.6(17) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C15 N1 C8 119.0(5) . . ?
C15 N1 C1 119.3(5) . . ?
C8 N1 C1 118.2(5) . . ?
C36 N2 C22 120.7(5) 2_647 . ?
C36 N2 C29 119.1(5) 2_647 2_747 ?
C22 N2 C29 120.1(5) . 2_747 ?
C43 N3 C44 104.6(11) . . ?
C43 N3 H3A 110.8 . . ?
C44 N3 H3A 110.8 . . ?
C43 N3 H3B 110.8 . . ?
C44 N3 H3B 110.8 . . ?
H3A N3 H3B 108.9 . . ?
C47 N4 C46 104.5(19) . . ?
C47 N4 C45 133.1(18) . . ?
C46 N4 C45 122.5(17) . . ?
C5 O1 Cd2 141.3(4) . . ?
C5 O2 Cd1 114.5(4) . . ?
C14 O3 Cd3 105.0(5) . . ?
C21 O5 Cd3 90.5(4) . . ?
C21 O6 Cd3 94.4(4) . . ?
C28 O7 Cd2 124.6(4) . . ?
C28 O8 Cd1 108.4(4) . . ?
C35 O9 Cd3 129.6(4) . . ?
C35 O9 Cd1 85.5(3) . . ?
Cd3 O9 Cd1 95.31(13) . . ?
C35 O10 Cd1 98.7(4) . . ?
C42 O11 Cd2 123.5(4) . . ?
C42 O12 Cd1 112.4(4) . . ?
C42 O12 Cd3 134.8(4) . . ?
Cd1 O12 Cd3 101.77(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B O14 0.90 2.48 3.07(2) 123.6 .
N3 H3B O5 0.90 2.26 2.885(11) 126.5 4_565
N3 H3A O9 0.90 2.51 3.161(11) 129.2 .
N3 H3A O2 0.90 2.29 2.997(11) 134.7 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.409
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.243
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1417835'
_audit_update_record             
;
2015-08-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            CuCd-TCA-DMF
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H72 Cd3 Cu2 N6 O27'
_chemical_formula_weight         2109.80

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'
Cu Cu 0.3201 1.2651 '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)/c  '

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

_cell_length_a                   14.3997(19)
_cell_length_b                   23.362(3)
_cell_length_c                   15.543(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.309(9)
_cell_angle_gamma                90.00
_cell_volume                     5018.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2091
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      17.51

_exptl_crystal_description       sheet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   sadabs

_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  '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            28070
_diffrn_reflns_av_R_equivalents  0.1227
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8802
_reflns_number_gt                3855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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+0.5000P] 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_number_reflns         8802
_refine_ls_number_parameters     573
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.2185
_refine_ls_R_factor_gt           0.1079
_refine_ls_wR_factor_ref         0.2908
_refine_ls_wR_factor_gt          0.2595
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_restrained_S_all      1.322
_refine_ls_shift/su_max          0.021
_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 0.5000 0.0000 1.0000 0.0595(3) Uani 1 2 d S . .
Cd2 Cd 0.25889(5) 0.05907(3) 0.92450(5) 0.0684(2) Uani 1 1 d . . .
Cu1 Cu 0.22480(7) 0.19356(4) 0.80364(7) 0.0480(3) Uani 1 1 d . . .
C1 C 0.4179(8) -0.1003(5) 1.5154(7) 0.094(4) Uani 1 1 d U . .
C2 C 0.4811(9) -0.0917(5) 1.5958(7) 0.103(4) Uani 1 1 d U . .
H2 H 0.4751 -0.0582 1.6261 0.124 Uiso 1 1 calc R . .
C3 C 0.5530(8) -0.1281(5) 1.6362(7) 0.091(4) Uani 1 1 d U . .
H3 H 0.5942 -0.1187 1.6920 0.109 Uiso 1 1 calc R . .
C4 C 0.5661(10) -0.1777(5) 1.5971(8) 0.110(4) Uani 1 1 d U . .
C5 C 0.5010(11) -0.1874(6) 1.5186(10) 0.141(6) Uani 1 1 d U . .
H5 H 0.5071 -0.2217 1.4903 0.169 Uiso 1 1 calc R . .
C6 C 0.4225(10) -0.1510(6) 1.4728(9) 0.120(5) Uani 1 1 d U . .
H6 H 0.3784 -0.1610 1.4186 0.144 Uiso 1 1 calc R . .
C7 C 0.6456(9) -0.2236(6) 1.6244(9) 0.113(5) Uani 1 1 d U . .
C8 C 0.3447(8) -0.0426(5) 1.3742(7) 0.093(4) Uani 1 1 d U . .
C9 C 0.4170(10) -0.0548(5) 1.3407(7) 0.101(4) Uani 1 1 d U . .
H9 H 0.4700 -0.0754 1.3744 0.121 Uiso 1 1 calc R . .
C10 C 0.4132(9) -0.0364(5) 1.2535(7) 0.090(4) Uani 1 1 d U . .
H10 H 0.4654 -0.0431 1.2307 0.108 Uiso 1 1 calc R . .
C11 C 0.3371(7) -0.0101(4) 1.2049(6) 0.062(3) Uani 1 1 d U . .
C12 C 0.2643(9) 0.0011(5) 1.2388(7) 0.089(4) Uani 1 1 d U . .
H12 H 0.2116 0.0221 1.2055 0.107 Uiso 1 1 calc R . .
C13 C 0.2662(8) -0.0181(5) 1.3225(7) 0.088(4) Uani 1 1 d U . .
H13 H 0.2118 -0.0139 1.3430 0.106 Uiso 1 1 calc R . .
C14 C 0.3352(7) 0.0082(4) 1.1103(7) 0.075(3) Uani 1 1 d U . .
C15 C 0.3140(10) -0.0162(5) 0.5168(8) 0.106(4) Uani 1 1 d U . .
C16 C 0.2631(11) -0.0365(7) 0.5768(10) 0.142(6) Uani 1 1 d U . .
H16 H 0.2478 -0.0750 0.5796 0.170 Uiso 1 1 calc R . .
C17 C 0.2358(10) 0.0066(6) 0.6343(9) 0.127(5) Uani 1 1 d U . .
H17 H 0.2087 -0.0053 0.6790 0.153 Uiso 1 1 calc R . .
C18 C 0.2497(9) 0.0644(6) 0.6231(8) 0.106(4) Uani 1 1 d U . .
C19 C 0.2954(10) 0.0771(6) 0.5635(9) 0.130(5) Uani 1 1 d U . .
H19 H 0.3074 0.1157 0.5561 0.156 Uiso 1 1 calc R . .
C20 C 0.3270(9) 0.0390(5) 0.5116(8) 0.105(4) Uani 1 1 d U . .
H20 H 0.3588 0.0526 0.4712 0.126 Uiso 1 1 calc R . .
C21 C 0.2181(10) 0.1022(7) 0.6800(10) 0.137(5) Uani 1 1 d U . .
C22 C 0.6444(7) 0.2089(4) 0.8307(7) 0.081(3) Uani 1 1 d U . .
C23 C 0.6653(8) 0.1854(5) 0.9179(8) 0.094(4) Uani 1 1 d U . .
H23 H 0.7268 0.1881 0.9578 0.112 Uiso 1 1 calc R . .
C24 C 0.5937(7) 0.1593(5) 0.9409(8) 0.089(4) Uani 1 1 d U . .
H24 H 0.6063 0.1448 0.9987 0.107 Uiso 1 1 calc R . .
C25 C 0.5035(7) 0.1528(4) 0.8848(6) 0.064(3) Uani 1 1 d U . .
C26 C 0.4837(7) 0.1745(4) 0.7999(7) 0.073(3) Uani 1 1 d U . .
H26 H 0.4218 0.1707 0.7610 0.087 Uiso 1 1 calc R . .
C27 C 0.5536(7) 0.2017(4) 0.7715(7) 0.073(3) Uani 1 1 d U . .
H27 H 0.5403 0.2153 0.7130 0.088 Uiso 1 1 calc R . .
C28 C 0.4266(7) 0.1205(4) 0.9142(6) 0.068(3) Uani 1 1 d U . .
C29 C 0.7098(8) 0.2857(4) 0.7544(8) 0.086(4) Uani 1 1 d U . .
C30 C 0.6392(7) 0.3265(4) 0.7610(7) 0.079(3) Uani 1 1 d U . .
H30 H 0.5949 0.3175 0.7925 0.095 Uiso 1 1 calc R . .
C31 C 0.6361(7) 0.3778(4) 0.7220(6) 0.065(3) Uani 1 1 d U . .
H31 H 0.5886 0.4035 0.7271 0.079 Uiso 1 1 calc R . .
C32 C 0.6949(7) 0.3935(4) 0.6779(6) 0.068(3) Uani 1 1 d U . .
C33 C 0.7674(8) 0.3553(5) 0.6696(8) 0.098(4) Uani 1 1 d U . .
H33 H 0.8118 0.3673 0.6401 0.118 Uiso 1 1 calc R . .
C34 C 0.7747(8) 0.3000(5) 0.7040(8) 0.100(4) Uani 1 1 d U . .
H34 H 0.8196 0.2738 0.6945 0.120 Uiso 1 1 calc R . .
C35 C 0.3028(8) -0.0485(4) 0.8613(7) 0.072(3) Uani 1 1 d U . .
C36 C -0.1826(8) 0.2049(5) 0.8266(8) 0.094(4) Uani 1 1 d U . .
C37 C -0.1030(8) 0.2365(5) 0.8627(8) 0.097(4) Uani 1 1 d U . .
H37 H -0.1078 0.2755 0.8729 0.116 Uiso 1 1 calc R . .
C38 C -0.0145(9) 0.2099(5) 0.8841(8) 0.105(4) Uani 1 1 d U . .
H38 H 0.0408 0.2321 0.9053 0.126 Uiso 1 1 calc R . .
C39 C -0.0040(7) 0.1498(4) 0.8752(7) 0.084(4) Uani 1 1 d U . .
C40 C -0.0889(9) 0.1213(5) 0.8366(8) 0.104(4) Uani 1 1 d U . .
H40 H -0.0863 0.0819 0.8293 0.124 Uiso 1 1 calc R . .
C41 C -0.1796(8) 0.1484(5) 0.8077(9) 0.104(4) Uani 1 1 d U . .
H41 H -0.2350 0.1285 0.7770 0.125 Uiso 1 1 calc R . .
C42 C 0.0899(8) 0.1235(5) 0.8990(7) 0.085(4) Uani 1 1 d U . .
C43 C 0.1672(5) 0.3109(4) 0.6876(4) 0.087(4) Uani 1 1 d DU . .
H43A H 0.1364 0.2741 0.6794 0.130 Uiso 1 1 calc R . .
H43B H 0.1198 0.3400 0.6863 0.130 Uiso 1 1 calc R . .
H43C H 0.2159 0.3119 0.7443 0.130 Uiso 1 1 calc R . .
N1 N 0.3519(8) -0.0574(5) 1.4651(7) 0.127(4) Uani 1 1 d . . .
N2 N 0.7218(6) 0.2331(4) 0.8018(7) 0.105(3) Uani 1 1 d . . .
O1 O 0.6841(8) -0.2155(5) 1.7150(7) 0.171(5) Uani 1 1 d . . .
O2 O 0.6667(10) -0.2556(5) 1.5776(8) 0.226(6) Uani 1 1 d . . .
O3 O 0.3958(5) -0.0145(3) 1.0774(5) 0.092(2) Uani 1 1 d . . .
O4 O 0.2722(6) 0.0448(3) 1.0668(5) 0.101(3) Uani 1 1 d . . .
O5 O 0.1821(7) 0.0847(5) 0.7421(7) 0.197(4) Uani 1 1 d . . .
O6 O 0.2453(7) 0.1563(5) 0.6754(6) 0.149(4) Uani 1 1 d . . .
O7 O 0.4479(5) 0.0926(3) 0.9839(5) 0.092(2) Uani 1 1 d . . .
O8 O 0.3427(5) 0.1207(3) 0.8657(5) 0.098(3) Uani 1 1 d . . .
O9 O 0.3783(6) -0.0190(3) 0.8715(5) 0.094(3) Uani 1 1 d . . .
O10 O 0.2263(6) -0.0304(3) 0.8808(5) 0.104(3) Uani 1 1 d . . .
O11 O 0.0922(5) 0.0696(3) 0.9000(6) 0.110(3) Uani 1 1 d . . .
O12 O 0.1665(5) 0.1518(4) 0.9140(5) 0.101(3) Uani 1 1 d . . .
O13 O 0.0852(8) 0.2361(6) 0.7257(9) 0.223(6) Uani 1 1 d . . .
N3 N 0.2135(8) 0.3214(5) 0.6134(6) 0.301(9) Uani 1 1 d DU . .
H3NA H 0.1900 0.3596 0.5994 0.361 Uiso 1 1 d R . .
H3NB H 0.2705 0.3304 0.6565 0.361 Uiso 1 1 d R . .
C44 C 0.2310(8) 0.2783(5) 0.5453(6) 0.168(7) Uani 1 1 d DU . .
H44A H 0.2991 0.2711 0.5577 0.253 Uiso 1 1 calc R . .
H44B H 0.2067 0.2937 0.4859 0.253 Uiso 1 1 calc R . .
H44C H 0.1980 0.2432 0.5497 0.253 Uiso 1 1 calc R . .
O14 O 1.0000 1.0000 1.0000 0.080(3) Uani 1 2 d S . .


_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 O3 2.198(8) . ?
Cd1 O3 2.198(8) 3_657 ?
Cd1 O7 2.281(6) . ?
Cd1 O7 2.281(6) 3_657 ?
Cd1 O9 2.300(7) 3_657 ?
Cd1 O9 2.300(7) . ?
Cd2 O4 2.191(7) . ?
Cd2 O10 2.207(8) . ?
Cd2 O8 2.232(8) . ?
Cd2 O11 2.335(8) . ?
Cd2 O12 2.523(8) . ?
Cu1 O13 2.265(12) . ?
Cu1 O6 2.269(10) . ?
Cu1 O12 2.325(8) . ?
Cu1 O2 2.376(11) 2_657 ?
Cu1 O8 2.406(7) . ?
C1 C2 1.338(14) . ?
C1 C6 1.367(17) . ?
C1 N1 1.451(14) . ?
C2 C3 1.350(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.346(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.333(17) . ?
C4 C7 1.538(17) . ?
C5 C6 1.434(18) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.143(17) . ?
C7 O1 1.374(15) . ?
C8 C9 1.318(16) . ?
C8 C13 1.320(14) . ?
C8 N1 1.429(14) . ?
C9 C10 1.408(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.297(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.325(15) . ?
C11 C14 1.525(13) . ?
C12 C13 1.369(14) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.246(12) . ?
C14 O4 1.292(12) . ?
C15 C20 1.309(16) . ?
C15 C16 1.420(19) . ?
C15 N1 1.453(16) 1_554 ?
C16 C17 1.47(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.312(18) . ?
C18 C21 1.412(18) . ?
C19 C20 1.364(18) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O5 1.284(18) . ?
C21 O6 1.332(18) . ?
C22 C27 1.381(13) . ?
C22 C23 1.414(14) . ?
C22 N2 1.431(13) . ?
C23 C24 1.329(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.355(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(13) . ?
C25 C28 1.513(14) . ?
C26 C27 1.364(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O7 1.226(11) . ?
C28 O8 1.232(11) . ?
C29 C34 1.417(15) . ?
C29 N2 1.419(13) . ?
C29 C30 1.418(14) . ?
C30 C31 1.339(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.283(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.408(14) . ?
C32 C35 1.489(13) 2_656 ?
C33 C34 1.391(15) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O9 1.259(12) . ?
C35 O10 1.293(13) . ?
C35 C32 1.489(13) 2_646 ?
C36 C37 1.346(14) . ?
C36 C41 1.357(15) . ?
C36 N2 1.476(13) 1_455 ?
C37 C38 1.371(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.423(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(14) . ?
C39 C42 1.436(14) . ?
C40 C41 1.407(15) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O12 1.251(12) . ?
C42 O11 1.259(13) . ?
C43 N3 1.506(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N1 C15 1.453(16) 1_556 ?
N2 C36 1.476(13) 1_655 ?
O2 Cu1 2.376(11) 2_647 ?
N3 C44 1.531(8) . ?
N3 H3NA 0.9567 . ?
N3 H3NB 0.9260 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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
O3 Cd1 O3 180.000(1) . 3_657 ?
O3 Cd1 O7 87.3(3) . . ?
O3 Cd1 O7 92.7(3) 3_657 . ?
O3 Cd1 O7 92.7(3) . 3_657 ?
O3 Cd1 O7 87.3(3) 3_657 3_657 ?
O7 Cd1 O7 180.000(1) . 3_657 ?
O3 Cd1 O9 91.4(3) . 3_657 ?
O3 Cd1 O9 88.6(3) 3_657 3_657 ?
O7 Cd1 O9 93.4(2) . 3_657 ?
O7 Cd1 O9 86.6(2) 3_657 3_657 ?
O3 Cd1 O9 88.6(3) . . ?
O3 Cd1 O9 91.4(3) 3_657 . ?
O7 Cd1 O9 86.6(2) . . ?
O7 Cd1 O9 93.4(2) 3_657 . ?
O9 Cd1 O9 180.000(1) 3_657 . ?
O4 Cd2 O10 96.7(3) . . ?
O4 Cd2 O8 127.4(3) . . ?
O10 Cd2 O8 125.3(3) . . ?
O4 Cd2 O11 88.6(3) . . ?
O10 Cd2 O11 86.0(3) . . ?
O8 Cd2 O11 120.9(3) . . ?
O4 Cd2 O12 95.2(3) . . ?
O10 Cd2 O12 136.9(3) . . ?
O8 Cd2 O12 75.8(3) . . ?
O11 Cd2 O12 53.1(3) . . ?
O13 Cu1 O6 90.7(4) . . ?
O13 Cu1 O12 97.4(4) . . ?
O6 Cu1 O12 130.5(4) . . ?
O13 Cu1 O2 119.2(5) . 2_657 ?
O6 Cu1 O2 130.9(4) . 2_657 ?
O12 Cu1 O2 86.1(3) . 2_657 ?
O13 Cu1 O8 160.9(4) . . ?
O6 Cu1 O8 80.2(3) . . ?
O12 Cu1 O8 76.5(3) . . ?
O2 Cu1 O8 78.8(4) 2_657 . ?
C2 C1 C6 118.1(11) . . ?
C2 C1 N1 124.8(11) . . ?
C6 C1 N1 116.8(10) . . ?
C1 C2 C3 124.8(12) . . ?
C1 C2 H2 117.6 . . ?
C3 C2 H2 117.6 . . ?
C4 C3 C2 121.3(11) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 114.1(12) . . ?
C5 C4 C7 114.3(13) . . ?
C3 C4 C7 131.5(11) . . ?
C4 C5 C6 127.4(14) . . ?
C4 C5 H5 116.3 . . ?
C6 C5 H5 116.3 . . ?
C1 C6 C5 114.3(12) . . ?
C1 C6 H6 122.8 . . ?
C5 C6 H6 122.8 . . ?
O2 C7 O1 129.9(13) . . ?
O2 C7 C4 126.1(12) . . ?
O1 C7 C4 104.0(12) . . ?
C9 C8 C13 119.2(11) . . ?
C9 C8 N1 119.5(10) . . ?
C13 C8 N1 121.2(11) . . ?
C8 C9 C10 119.5(11) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.2(12) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.7(10) . . ?
C10 C11 C14 118.6(10) . . ?
C12 C11 C14 121.7(9) . . ?
C11 C12 C13 120.4(11) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.4(12) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
O3 C14 O4 122.5(10) . . ?
O3 C14 C11 116.8(9) . . ?
O4 C14 C11 120.7(9) . . ?
C20 C15 C16 118.6(13) . . ?
C20 C15 N1 122.4(13) . 1_554 ?
C16 C15 N1 119.0(12) . 1_554 ?
C15 C16 C17 116.5(14) . . ?
C15 C16 H16 121.8 . . ?
C17 C16 H16 121.8 . . ?
C18 C17 C16 121.3(14) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 115.4(13) . . ?
C19 C18 C21 127.8(14) . . ?
C17 C18 C21 116.7(13) . . ?
C18 C19 C20 125.9(14) . . ?
C18 C19 H19 117.1 . . ?
C20 C19 H19 117.1 . . ?
C15 C20 C19 122.0(14) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
O5 C21 O6 122.0(13) . . ?
O5 C21 C18 122.7(15) . . ?
O6 C21 C18 114.1(14) . . ?
C27 C22 C23 119.9(10) . . ?
C27 C22 N2 120.9(10) . . ?
C23 C22 N2 118.6(9) . . ?
C24 C23 C22 117.6(10) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 123.7(11) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
C24 C25 C26 118.8(10) . . ?
C24 C25 C28 120.9(9) . . ?
C26 C25 C28 120.4(8) . . ?
C27 C26 C25 120.8(9) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C22 119.1(9) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
O7 C28 O8 120.1(10) . . ?
O7 C28 C25 120.6(9) . . ?
O8 C28 C25 119.2(9) . . ?
C34 C29 N2 119.2(10) . . ?
C34 C29 C30 118.8(10) . . ?
N2 C29 C30 121.9(11) . . ?
C31 C30 C29 120.1(10) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 123.8(10) . . ?
C32 C31 H31 118.1 . . ?
C30 C31 H31 118.1 . . ?
C31 C32 C33 119.0(9) . . ?
C31 C32 C35 125.0(9) . 2_656 ?
C33 C32 C35 116.0(10) . 2_656 ?
C34 C33 C32 122.2(11) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C29 116.1(11) . . ?
C33 C34 H34 122.0 . . ?
C29 C34 H34 122.0 . . ?
O9 C35 O10 123.6(9) . . ?
O9 C35 C32 115.6(10) . 2_646 ?
O10 C35 C32 120.8(9) . 2_646 ?
C37 C36 C41 123.3(11) . . ?
C37 C36 N2 119.1(10) . 1_455 ?
C41 C36 N2 117.5(10) . 1_455 ?
C36 C37 C38 118.5(11) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C37 C38 C39 122.7(11) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C40 C39 C38 114.5(10) . . ?
C40 C39 C42 124.3(10) . . ?
C38 C39 C42 121.1(10) . . ?
C39 C40 C41 123.7(11) . . ?
C39 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C36 C41 C40 116.9(10) . . ?
C36 C41 H41 121.6 . . ?
C40 C41 H41 121.6 . . ?
O12 C42 O11 120.5(10) . . ?
O12 C42 C39 122.6(10) . . ?
O11 C42 C39 116.8(10) . . ?
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 . . ?
C8 N1 C1 123.6(10) . . ?
C8 N1 C15 116.9(10) . 1_556 ?
C1 N1 C15 116.8(9) . 1_556 ?
C29 N2 C22 121.0(8) . . ?
C29 N2 C36 119.4(9) . 1_655 ?
C22 N2 C36 119.6(8) . 1_655 ?
C7 O2 Cu1 93.8(9) . 2_647 ?
C14 O3 Cd1 145.4(7) . . ?
C14 O4 Cd2 118.6(7) . . ?
C21 O6 Cu1 101.8(9) . . ?
C28 O7 Cd1 126.4(6) . . ?
C28 O8 Cd2 107.3(7) . . ?
C28 O8 Cu1 135.2(7) . . ?
Cd2 O8 Cu1 102.7(3) . . ?
C35 O9 Cd1 129.4(7) . . ?
C35 O10 Cd2 105.1(6) . . ?
C42 O11 Cd2 97.5(7) . . ?
C42 O12 Cu1 124.5(7) . . ?
C42 O12 Cd2 88.8(7) . . ?
Cu1 O12 Cd2 96.6(3) . . ?
C43 N3 C44 128.0(9) . . ?
C43 N3 H3NA 97.0 . . ?
C44 N3 H3NA 124.9 . . ?
C43 N3 H3NB 88.6 . . ?
C44 N3 H3NB 111.4 . . ?
H3NA N3 H3NB 98.1 . . ?
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 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.962
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.206
####################################################################### 
# 
# 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_xb7407_0m
_database_code_depnum_ccdc_archive 'CCDC 1424110'
_audit_update_record             
;
2015-09-12 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1-CH3OH
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H52 Cd5 N4 O26, 2(C2 H8 N), 2(C H4 O) '
_chemical_formula_sum            'C90 H76 Cd5 N6 O28'
_chemical_formula_weight         2251.57

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)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   14.5830(13)
_cell_length_b                   23.241(2)
_cell_length_c                   15.6338(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.990(2)
_cell_angle_gamma                90.00
_cell_volume                     5067.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3336
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.95

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2244
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19614
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8639
_reflns_number_gt                6238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.1050P)²+0.0010P] 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     SHELXL
_refine_ls_extinction_coef       0.00139(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8639
_refine_ls_number_parameters     578
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.5000 0.02925(12) Uani 1 2 d S . .
Cd2 Cd 0.23637(3) 0.437629(14) 0.58375(2) 0.03502(10) Uani 1 1 d . . .
Cd3 Cd 0.25806(3) 0.301056(16) 0.69640(2) 0.04023(11) Uani 1 1 d . . .
C1 C 0.1562(4) 0.5360(2) 0.1322(3) 0.0441(14) Uani 1 1 d . . .
C2 C 0.2371(4) 0.5089(3) 0.1869(4) 0.0543(16) Uani 1 1 d . . .
H2 H 0.2900 0.5020 0.1665 0.065 Uiso 1 1 calc R . .
C3 C 0.2380(4) 0.4921(2) 0.2727(3) 0.0471(15) Uani 1 1 d . . .
H3 H 0.2902 0.4713 0.3073 0.057 Uiso 1 1 calc R . .
C4 C 0.1665(4) 0.5048(2) 0.3071(3) 0.0380(13) Uani 1 1 d . . .
C5 C 0.0870(4) 0.5333(2) 0.2521(3) 0.0447(14) Uani 1 1 d . . .
H5 H 0.0359 0.5425 0.2738 0.054 Uiso 1 1 calc R . .
C6 C 0.0834(4) 0.5478(2) 0.1663(3) 0.0452(15) Uani 1 1 d . . .
H6 H 0.0292 0.5664 0.1306 0.054 Uiso 1 1 calc R . .
C7 C 0.1685(4) 0.4879(2) 0.3998(3) 0.0403(14) Uani 1 1 d . . .
C8 C 0.1857(4) 0.5076(2) 0.9912(4) 0.0486(15) Uani 1 1 d . . .
C9 C 0.2268(5) 0.5243(3) 0.9257(4) 0.0577(17) Uani 1 1 d . . .
H9 H 0.2359 0.5632 0.9169 0.069 Uiso 1 1 calc R . .
C10 C 0.2539(5) 0.4847(3) 0.8744(4) 0.067(2) Uani 1 1 d . . .
H10 H 0.2810 0.4969 0.8306 0.081 Uiso 1 1 calc R . .
C11 C 0.2417(4) 0.4263(3) 0.8860(4) 0.0577(18) Uani 1 1 d . . .
C12 C 0.2018(5) 0.4109(3) 0.9492(4) 0.0659(19) Uani 1 1 d . . .
H12 H 0.1945 0.3719 0.9586 0.079 Uiso 1 1 calc R . .
C13 C 0.1705(5) 0.4500(3) 1.0018(4) 0.0576(17) Uani 1 1 d . . .
H13 H 0.1401 0.4376 1.0431 0.069 Uiso 1 1 calc R . .
C14 C 0.2669(5) 0.3827(4) 0.8250(5) 0.081(2) Uani 1 1 d . . .
C15 C 0.1249(4) 0.2208(2) 0.6192(4) 0.0540(16) Uani 1 1 d . . .
C16 C 0.0470(4) 0.1774(2) 0.5798(4) 0.0500(15) Uani 1 1 d . . .
C17 C 0.0391(4) 0.1273(2) 0.6242(4) 0.0466(15) Uani 1 1 d . . .
H17 H 0.0801 0.1211 0.6813 0.056 Uiso 1 1 calc R . .
C18 C -0.0283(4) 0.0864(2) 0.5856(3) 0.0462(15) Uani 1 1 d . . .
H18 H -0.0324 0.0529 0.6169 0.055 Uiso 1 1 calc R . .
C19 C -0.0894(4) 0.0944(2) 0.5015(4) 0.0490(15) Uani 1 1 d . . .
C20 C -0.0859(5) 0.1462(2) 0.4605(4) 0.0598(18) Uani 1 1 d . . .
H20 H -0.1309 0.1537 0.4058 0.072 Uiso 1 1 calc R . .
C21 C -0.0202(5) 0.1862(3) 0.4964(4) 0.0622(19) Uani 1 1 d . . .
H21 H -0.0190 0.2204 0.4657 0.075 Uiso 1 1 calc R . .
C22 C -0.1571(4) 0.2934(2) 0.6634(4) 0.0513(16) Uani 1 1 d . . .
C23 C -0.1756(4) 0.3137(2) 0.5774(4) 0.0561(18) Uani 1 1 d . . .
H23 H -0.2360 0.3091 0.5367 0.067 Uiso 1 1 calc R . .
C24 C -0.1036(4) 0.3410(2) 0.5521(4) 0.0506(16) Uani 1 1 d . . .
H24 H -0.1161 0.3552 0.4942 0.061 Uiso 1 1 calc R . .
C25 C -0.0132(4) 0.3475(2) 0.6117(3) 0.0370(13) Uani 1 1 d . . .
C26 C 0.0019(4) 0.3266(2) 0.6967(4) 0.0426(14) Uani 1 1 d . . .
H26 H 0.0621 0.3309 0.7378 0.051 Uiso 1 1 calc R . .
C27 C -0.0686(4) 0.2995(2) 0.7232(4) 0.0410(14) Uani 1 1 d . . .
H27 H -0.0562 0.2855 0.7812 0.049 Uiso 1 1 calc R . .
C28 C 0.0609(3) 0.37861(19) 0.5827(4) 0.0366(13) Uani 1 1 d . . .
C29 C 0.2173(4) 0.7116(2) 0.7692(4) 0.0479(15) Uani 1 1 d . . .
C30 C 0.1473(4) 0.6733(2) 0.7804(4) 0.0449(14) Uani 1 1 d . . .
H30 H 0.1093 0.6834 0.8166 0.054 Uiso 1 1 calc R . .
C31 C 0.1348(4) 0.6205(2) 0.7379(4) 0.0440(14) Uani 1 1 d . . .
H31 H 0.0857 0.5964 0.7425 0.053 Uiso 1 1 calc R . .
C32 C 0.1935(4) 0.6037(2) 0.6893(4) 0.0426(15) Uani 1 1 d . . .
C33 C 0.2610(4) 0.6411(2) 0.6759(4) 0.0536(16) Uani 1 1 d . . .
H33 H 0.2996 0.6295 0.6411 0.064 Uiso 1 1 calc R . .
C34 C 0.2725(4) 0.6947(2) 0.7127(4) 0.0543(17) Uani 1 1 d . . .
H34 H 0.3165 0.7201 0.7006 0.065 Uiso 1 1 calc R . .
C35 C 0.1832(4) 0.5444(2) 0.6489(4) 0.0467(16) Uani 1 1 d . . .
C36 C 0.6763(4) 0.2915(2) 0.6669(4) 0.0462(15) Uani 1 1 d . . .
C37 C 0.5929(4) 0.2593(2) 0.6318(4) 0.0533(16) Uani 1 1 d . . .
H37 H 0.5971 0.2203 0.6199 0.064 Uiso 1 1 calc R . .
C38 C 0.5031(4) 0.2856(2) 0.6144(4) 0.0528(17) Uani 1 1 d . . .
H38 H 0.4475 0.2638 0.5938 0.063 Uiso 1 1 calc R . .
C39 C 0.4971(4) 0.3431(2) 0.6279(4) 0.0471(15) Uani 1 1 d . . .
C40 C 0.5797(4) 0.3754(2) 0.6607(5) 0.0621(19) Uani 1 1 d . . .
H40 H 0.5757 0.4146 0.6711 0.075 Uiso 1 1 calc R . .
C41 C 0.6680(5) 0.3492(3) 0.6778(5) 0.067(2) Uani 1 1 d . . .
H41 H 0.7232 0.3714 0.6972 0.081 Uiso 1 1 calc R . .
C42 C 0.4014(4) 0.3706(2) 0.6103(4) 0.0447(15) Uani 1 1 d . . .
C43 C 0.2745(9) 0.3163(5) 0.3890(6) 0.169(5) Uani 1 1 d . . .
H43A H 0.2514 0.3175 0.3249 0.253 Uiso 1 1 calc R . .
H43B H 0.3369 0.2989 0.4071 0.253 Uiso 1 1 calc R . .
H43C H 0.2787 0.3548 0.4123 0.253 Uiso 1 1 calc R . .
C44 C 0.1066(7) 0.3132(4) 0.3760(6) 0.118(4) Uani 1 1 d . . .
H44A H 0.1105 0.3542 0.3697 0.177 Uiso 1 1 calc R . .
H44B H 0.0681 0.3046 0.4148 0.177 Uiso 1 1 calc R . .
H44C H 0.0781 0.2963 0.3184 0.177 Uiso 1 1 calc R . .
N1 N 0.1537(4) 0.55012(19) 0.0432(3) 0.0529(13) Uani 1 1 d . . .
N2 N -0.2333(3) 0.26527(19) 0.6892(3) 0.0541(13) Uani 1 1 d . . .
N3 N 0.2162(8) 0.2865(5) 0.4196(7) 0.184(5) Uani 1 1 d . . .
H3A H 0.2332 0.2888 0.4796 0.220 Uiso 1 1 calc R . .
H3B H 0.2178 0.2493 0.4041 0.220 Uiso 1 1 calc R . .
O1 O 0.1109(3) 0.51543(16) 0.4332(2) 0.0522(10) Uani 1 1 d . . .
O2 O 0.2237(3) 0.44960(17) 0.4388(2) 0.0500(10) Uani 1 1 d . . .
O3 O 0.3128(4) 0.3978(3) 0.7739(4) 0.1043(18) Uani 1 1 d U . .
O4 O 0.2377(4) 0.3312(2) 0.8283(3) 0.0914(18) Uani 1 1 d U . .
O5 O 0.1499(3) 0.25425(18) 0.5677(3) 0.0724(14) Uani 1 1 d U . .
O6 O 0.1630(3) 0.22015(19) 0.7014(3) 0.0684(14) Uani 1 1 d . . .
O7 O 0.0403(3) 0.40536(14) 0.5124(2) 0.0462(10) Uani 1 1 d . . .
O8 O 0.1469(3) 0.37612(14) 0.6347(3) 0.0487(10) Uani 1 1 d . . .
O9 O 0.1088(3) 0.51696(15) 0.6358(2) 0.0480(11) Uani 1 1 d . . .
O10 O 0.2595(3) 0.52532(16) 0.6333(3) 0.0619(13) Uani 1 1 d . . .
O11 O 0.3278(3) 0.34112(18) 0.5954(2) 0.0522(11) Uani 1 1 d . . .
O12 O 0.3968(3) 0.42356(18) 0.6113(3) 0.0627(13) Uani 1 1 d . . .
O13 O 0.3919(4) 0.2496(3) 0.7594(5) 0.161(3) Uani 1 1 d . . .
H13A H 0.4231 0.2448 0.7217 0.241 Uiso 1 1 d R . .
H13B H 0.3785 0.2165 0.7756 0.241 Uiso 1 1 d R . .
O14 O 0.5313(9) 0.2902(5) 0.8702(9) 0.309(7) Uiso 1 1 d D . .
H14 H 0.5600 0.2597 0.8844 0.463 Uiso 1 1 calc R . .
C45 C 0.5885(13) 0.3362(7) 0.9180(14) 0.340(12) Uiso 1 1 d D . .
H45A H 0.6512 0.3221 0.9491 0.510 Uiso 1 1 calc R . .
H45B H 0.5589 0.3518 0.9604 0.510 Uiso 1 1 calc R . .
H45C H 0.5937 0.3658 0.8768 0.510 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 2.197(4) 3_566 ?
Cd1 O1 2.197(4) . ?
Cd1 O7 2.270(3) 3_566 ?
Cd1 O7 2.270(3) . ?
Cd1 O9 2.283(3) . ?
Cd1 O9 2.283(3) 3_566 ?
Cd2 O10 2.171(4) . ?
Cd2 O8 2.233(4) . ?
Cd2 O2 2.237(4) . ?
Cd2 O12 2.276(4) . ?
Cd2 O11 2.588(4) . ?
Cd3 O13 2.255(5) . ?
Cd3 O4 2.278(5) . ?
Cd3 O11 2.310(4) . ?
Cd3 O6 2.351(4) . ?
Cd3 O8 2.384(3) . ?
Cd3 O5 2.421(4) . ?
Cd3 O3 2.567(6) . ?
Cd3 C14 2.741(7) . ?
C1 C6 1.348(8) . ?
C1 C2 1.390(7) . ?
C1 N1 1.421(7) . ?
C2 C3 1.393(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.339(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(7) . ?
C4 C7 1.494(7) . ?
C5 C6 1.368(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.234(6) . ?
C7 O1 1.282(7) . ?
C8 C13 1.373(8) . ?
C8 C9 1.384(9) . ?
C8 N1 1.441(7) 1_556 ?
C9 C10 1.353(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.334(9) . ?
C11 C14 1.508(9) . ?
C12 C13 1.389(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.235(9) . ?
C14 O4 1.277(10) . ?
C15 O5 1.247(8) . ?
C15 O6 1.242(7) . ?
C15 C16 1.511(8) . ?
C16 C17 1.377(8) . ?
C16 C21 1.398(8) . ?
C17 C18 1.374(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(8) . ?
C19 N1 1.430(7) 2_545 ?
C20 C21 1.337(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.362(7) . ?
C22 C23 1.375(8) . ?
C22 N2 1.445(7) . ?
C23 C24 1.378(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.371(7) . ?
C25 C28 1.477(7) . ?
C26 C27 1.368(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O7 1.221(6) . ?
C28 O8 1.282(6) . ?
C29 N2 1.396(7) 2_556 ?
C29 C30 1.403(7) . ?
C29 C34 1.414(8) . ?
C30 C31 1.381(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(8) . ?
C32 C35 1.505(7) . ?
C33 C34 1.363(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O9 1.224(7) . ?
C35 O10 1.286(7) . ?
C36 C41 1.360(8) . ?
C36 C37 1.397(7) . ?
C36 N2 1.401(6) 1_655 ?
C37 C38 1.399(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.361(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.385(8) . ?
C39 C42 1.485(7) . ?
C40 C41 1.378(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O12 1.233(7) . ?
C42 O11 1.237(6) . ?
C43 N3 1.292(15) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N3 1.663(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N1 C19 1.430(7) 2 ?
N1 C8 1.441(7) 1_554 ?
N2 C29 1.396(7) 2_546 ?
N2 C36 1.401(6) 1_455 ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
O13 H13A 0.8500 . ?
O13 H13B 0.8500 . ?
O14 C45 1.425(9) . ?
O14 H14 0.8200 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.000(1) 3_566 . ?
O1 Cd1 O7 89.46(14) 3_566 3_566 ?
O1 Cd1 O7 90.54(14) . 3_566 ?
O1 Cd1 O7 90.54(14) 3_566 . ?
O1 Cd1 O7 89.46(14) . . ?
O7 Cd1 O7 180.000(1) 3_566 . ?
O1 Cd1 O9 89.66(15) 3_566 . ?
O1 Cd1 O9 90.34(15) . . ?
O7 Cd1 O9 90.26(13) 3_566 . ?
O7 Cd1 O9 89.74(13) . . ?
O1 Cd1 O9 90.34(15) 3_566 3_566 ?
O1 Cd1 O9 89.66(15) . 3_566 ?
O7 Cd1 O9 89.74(13) 3_566 3_566 ?
O7 Cd1 O9 90.26(13) . 3_566 ?
O9 Cd1 O9 180.000(1) . 3_566 ?
O10 Cd2 O8 121.31(16) . . ?
O10 Cd2 O2 101.69(16) . . ?
O8 Cd2 O2 123.87(14) . . ?
O10 Cd2 O12 91.35(16) . . ?
O8 Cd2 O12 121.07(14) . . ?
O2 Cd2 O12 89.16(16) . . ?
O10 Cd2 O11 139.93(14) . . ?
O8 Cd2 O11 76.28(13) . . ?
O2 Cd2 O11 93.87(13) . . ?
O12 Cd2 O11 51.84(14) . . ?
O13 Cd3 O4 95.3(2) . . ?
O13 Cd3 O11 90.83(19) . . ?
O4 Cd3 O11 134.04(18) . . ?
O13 Cd3 O6 90.3(2) . . ?
O4 Cd3 O6 88.94(19) . . ?
O11 Cd3 O6 136.63(15) . . ?
O13 Cd3 O8 164.5(2) . . ?
O4 Cd3 O8 83.58(16) . . ?
O11 Cd3 O8 79.14(13) . . ?
O6 Cd3 O8 105.14(14) . . ?
O13 Cd3 O5 113.2(2) . . ?
O4 Cd3 O5 131.66(18) . . ?
O11 Cd3 O5 85.58(15) . . ?
O6 Cd3 O5 54.63(15) . . ?
O8 Cd3 O5 78.01(14) . . ?
O13 Cd3 O3 98.5(2) . . ?
O4 Cd3 O3 53.75(19) . . ?
O11 Cd3 O3 80.29(16) . . ?
O6 Cd3 O3 142.16(17) . . ?
O8 Cd3 O3 68.36(15) . . ?
O5 Cd3 O3 145.35(16) . . ?
O13 Cd3 C14 101.4(2) . . ?
O4 Cd3 C14 27.6(2) . . ?
O11 Cd3 C14 106.7(2) . . ?
O6 Cd3 C14 115.5(2) . . ?
O8 Cd3 C14 70.77(18) . . ?
O5 Cd3 C14 143.15(18) . . ?
O3 Cd3 C14 26.6(2) . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 N1 122.9(5) . . ?
C2 C1 N1 118.8(5) . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 122.4(5) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 117.6(5) . . ?
C3 C4 C7 122.3(5) . . ?
C5 C4 C7 120.1(5) . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 121.9(5) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O2 C7 O1 124.7(5) . . ?
O2 C7 C4 119.6(5) . . ?
O1 C7 C4 115.7(4) . . ?
C13 C8 C9 118.9(6) . . ?
C13 C8 N1 120.7(5) . 1_556 ?
C9 C8 N1 120.3(5) . 1_556 ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 117.3(6) . . ?
C12 C11 C14 121.9(6) . . ?
C10 C11 C14 120.7(6) . . ?
C11 C12 C13 123.6(6) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C8 C13 C12 118.3(6) . . ?
C8 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
O3 C14 O4 122.8(7) . . ?
O3 C14 C11 119.8(7) . . ?
O4 C14 C11 117.3(7) . . ?
O3 C14 Cd3 68.8(4) . . ?
O4 C14 Cd3 55.6(4) . . ?
C11 C14 Cd3 164.0(5) . . ?
O5 C15 O6 123.3(6) . . ?
O5 C15 C16 118.7(5) . . ?
O6 C15 C16 118.0(6) . . ?
C17 C16 C21 117.1(5) . . ?
C17 C16 C15 121.5(5) . . ?
C21 C16 C15 121.4(5) . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 117.8(5) . . ?
C18 C19 N1 121.4(5) . 2_545 ?
C20 C19 N1 120.8(5) . 2_545 ?
C21 C20 C19 122.3(6) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C16 120.7(6) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C27 C22 C23 120.8(5) . . ?
C27 C22 N2 120.5(5) . . ?
C23 C22 N2 118.8(5) . . ?
C22 C23 C24 119.3(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 117.8(5) . . ?
C26 C25 C28 123.1(5) . . ?
C24 C25 C28 119.1(5) . . ?
C25 C26 C27 122.3(5) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C26 119.0(5) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
O7 C28 O8 122.1(5) . . ?
O7 C28 C25 121.0(4) . . ?
O8 C28 C25 116.9(4) . . ?
N2 C29 C30 122.5(5) 2_556 . ?
N2 C29 C34 119.4(5) 2_556 . ?
C30 C29 C34 118.1(5) . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 C35 119.8(5) . . ?
C33 C32 C35 120.2(5) . . ?
C34 C33 C32 121.3(6) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C29 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
O9 C35 O10 124.2(5) . . ?
O9 C35 C32 121.5(6) . . ?
O10 C35 C32 114.2(5) . . ?
C41 C36 C37 118.6(5) . . ?
C41 C36 N2 120.6(5) . 1_655 ?
C37 C36 N2 120.8(5) . 1_655 ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 119.9(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.1(5) . . ?
C38 C39 C42 119.6(5) . . ?
C40 C39 C42 120.3(5) . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C36 C41 C40 121.6(6) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
O12 C42 O11 120.6(5) . . ?
O12 C42 C39 118.5(5) . . ?
O11 C42 C39 120.9(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 . . ?
C1 N1 C19 118.0(5) . 2 ?
C1 N1 C8 118.3(4) . 1_554 ?
C19 N1 C8 119.5(4) 2 1_554 ?
C29 N2 C36 121.5(4) 2_546 1_455 ?
C29 N2 C22 119.9(4) 2_546 . ?
C36 N2 C22 118.5(4) 1_455 . ?
C43 N3 C44 107.8(10) . . ?
C43 N3 H3A 110.1 . . ?
C44 N3 H3A 110.1 . . ?
C43 N3 H3B 110.1 . . ?
C44 N3 H3B 110.1 . . ?
H3A N3 H3B 108.5 . . ?
C7 O1 Cd1 140.6(3) . . ?
C7 O2 Cd2 116.1(4) . . ?
C14 O3 Cd3 84.5(5) . . ?
C14 O4 Cd3 96.8(5) . . ?
C15 O5 Cd3 89.2(4) . . ?
C15 O6 Cd3 92.6(4) . . ?
C28 O7 Cd1 124.0(3) . . ?
C28 O8 Cd2 108.1(3) . . ?
C28 O8 Cd3 135.5(3) . . ?
Cd2 O8 Cd3 102.35(14) . . ?
C35 O9 Cd1 126.0(4) . . ?
C35 O10 Cd2 109.8(3) . . ?
C42 O11 Cd3 128.7(4) . . ?
C42 O11 Cd2 86.2(3) . . ?
Cd3 O11 Cd2 94.40(13) . . ?
C42 O12 Cd2 101.4(3) . . ?
Cd3 O13 H13A 109.7 . . ?
Cd3 O13 H13B 111.4 . . ?
H13A O13 H13B 107.7 . . ?
C45 O14 H14 109.5 . . ?
O14 C45 H45A 109.5 . . ?
O14 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O14 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.167
