# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_r131120e1
_audit_block_doi                 10.5517/cc12xsxp
_database_code_depnum_ccdc_archive 'CCDC 1010783'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/ejic.201402770 2014
_audit_update_record             
;
2014-06-27 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H41 Cd N5 O14'
_chemical_formula_weight         820.09

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.184(2)
_cell_length_b                   10.348(2)
_cell_length_c                   18.091(4)
_cell_angle_alpha                102.34(3)
_cell_angle_beta                 99.19(3)
_cell_angle_gamma                93.95(3)
_cell_volume                     1828.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6666
_cell_measurement_theta_min      2.0964
_cell_measurement_theta_max      30.6205

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8778
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19313
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         29.13
_reflns_number_total             9381
_reflns_number_gt                7627
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0696P)²+0.0000P] 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         9381
_refine_ls_number_parameters     490
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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 1.547258(16) 0.546827(18) 0.815568(10) 0.02799(7) Uani 1 1 d . . .
O1 O 1.31209(18) 0.5652(2) 0.81962(10) 0.0354(4) Uani 1 1 d . . .
O2 O 1.37106(17) 0.4816(2) 0.70866(11) 0.0376(4) Uani 1 1 d . . .
O3 O 0.8237(2) 0.5388(3) 0.83483(14) 0.0689(8) Uani 1 1 d . . .
O4 O 0.6769(2) 0.4956(2) 0.72659(13) 0.0499(6) Uani 1 1 d . . .
O5 O 1.1100(2) 0.2240(3) 0.49828(13) 0.0652(8) Uani 1 1 d . . .
O6 O 0.8884(3) 0.0139(3) 0.10837(14) 0.0759(9) Uani 1 1 d . . .
O7 O 0.6070(2) -0.25757(19) -0.09692(12) 0.0414(5) Uani 1 1 d . . .
O8 O 0.5477(2) -0.2003(2) -0.20645(12) 0.0521(6) Uani 1 1 d . . .
O9 O 0.5215(3) 0.2927(3) -0.19613(13) 0.0613(7) Uani 1 1 d . . .
O10 O 0.5945(2) 0.4367(2) -0.08746(13) 0.0491(5) Uani 1 1 d . . .
N1 N 0.9380(2) 0.3480(3) 0.51504(12) 0.0365(5) Uani 1 1 d D . .
H1 H 0.8574(17) 0.367(3) 0.4951(17) 0.044 Uiso 1 1 d D . .
N2 N 0.7397(3) 0.1681(2) 0.10732(12) 0.0382(5) Uani 1 1 d D . .
H2 H 0.728(3) 0.2519(14) 0.1281(17) 0.046 Uiso 1 1 d D . .
C1 C 1.2832(2) 0.5121(2) 0.74889(14) 0.0280(5) Uani 1 1 d . . .
C2 C 1.1387(2) 0.4818(3) 0.71052(14) 0.0271(5) Uani 1 1 d . . .
C3 C 1.1069(2) 0.4299(3) 0.63174(14) 0.0294(5) Uani 1 1 d . . .
H3 H 1.1748 0.4157 0.6031 0.035 Uiso 1 1 calc R . .
C4 C 0.9741(2) 0.3989(3) 0.59552(14) 0.0299(5) Uani 1 1 d . . .
C5 C 0.8735(2) 0.4226(3) 0.63895(15) 0.0328(6) Uani 1 1 d . . .
H5 H 0.7844 0.4022 0.6150 0.039 Uiso 1 1 calc R . .
C6 C 0.9044(2) 0.4764(3) 0.71756(15) 0.0311(5) Uani 1 1 d . . .
C7 C 1.0378(2) 0.5042(3) 0.75386(15) 0.0305(5) Uani 1 1 d . . .
H7 H 1.0594 0.5376 0.8068 0.037 Uiso 1 1 calc R . .
C8 C 0.7953(3) 0.5061(3) 0.76369(18) 0.0388(6) Uani 1 1 d . . .
C9 C 1.0080(3) 0.2670(3) 0.47180(15) 0.0392(6) Uani 1 1 d . . .
C10 C 0.9573(3) 0.2327(3) 0.38652(15) 0.0360(6) Uani 1 1 d . . .
C11 C 0.8213(3) 0.2156(3) 0.35480(16) 0.0392(6) Uani 1 1 d . . .
H11 H 0.7576 0.2289 0.3865 0.047 Uiso 1 1 calc R . .
C12 C 0.7817(3) 0.1783(3) 0.27470(16) 0.0388(6) Uani 1 1 d . . .
H12 H 0.6913 0.1677 0.2532 0.047 Uiso 1 1 calc R . .
C13 C 0.8753(3) 0.1572(3) 0.22764(15) 0.0366(6) Uani 1 1 d . . .
C14 C 1.0116(3) 0.1762(3) 0.25981(17) 0.0416(7) Uani 1 1 d . . .
H14 H 1.0752 0.1642 0.2280 0.050 Uiso 1 1 calc R . .
C15 C 1.0515(3) 0.2125(3) 0.33808(17) 0.0409(7) Uani 1 1 d . . .
H15 H 1.1422 0.2238 0.3591 0.049 Uiso 1 1 calc R . .
C16 C 0.8352(3) 0.1072(3) 0.14253(16) 0.0426(7) Uani 1 1 d . . .
C17 C 0.6870(3) 0.1352(3) 0.02761(14) 0.0324(5) Uani 1 1 d . . .
C18 C 0.6538(3) 0.2372(3) -0.00875(15) 0.0334(6) Uani 1 1 d . . .
H18 H 0.6671 0.3250 0.0192 0.040 Uiso 1 1 calc R . .
C19 C 0.6006(3) 0.2075(3) -0.08714(15) 0.0332(6) Uani 1 1 d . . .
C20 C 0.5797(3) 0.0755(3) -0.12901(15) 0.0338(6) Uani 1 1 d . . .
H20 H 0.5446 0.0558 -0.1813 0.041 Uiso 1 1 calc R . .
C21 C 0.6116(3) -0.0268(3) -0.09240(15) 0.0317(5) Uani 1 1 d . . .
C22 C 0.6642(3) 0.0040(3) -0.01383(15) 0.0339(6) Uani 1 1 d . . .
H22 H 0.6841 -0.0641 0.0110 0.041 Uiso 1 1 calc R . .
C23 C 0.5878(3) -0.1704(3) -0.13535(16) 0.0339(6) Uani 1 1 d . . .
C24 C 0.5691(3) 0.3192(3) -0.12689(17) 0.0378(6) Uani 1 1 d . . .
O11 O 0.3250(4) 0.9137(5) 0.3657(3) 0.1366(18) Uani 1 1 d . . .
N3 N 0.1125(4) 0.8784(4) 0.3042(3) 0.0852(13) Uani 1 1 d . . .
C25 C 0.2009(6) 0.9104(6) 0.3658(5) 0.114(2) Uani 1 1 d . . .
H25 H 0.1722 0.9323 0.4128 0.136 Uiso 1 1 calc R . .
C26 C -0.0271(5) 0.8671(6) 0.3026(5) 0.137(3) Uani 1 1 d . . .
H26A H -0.0671 0.7835 0.2698 0.206 Uiso 1 1 calc R . .
H26B H -0.0648 0.9385 0.2833 0.206 Uiso 1 1 calc R . .
H26C H -0.0443 0.8716 0.3537 0.206 Uiso 1 1 calc R . .
C27 C 0.1545(9) 0.8445(7) 0.2317(5) 0.150(3) Uani 1 1 d . . .
H27A H 0.1458 0.9172 0.2067 0.225 Uiso 1 1 calc R . .
H27B H 0.0997 0.7669 0.2002 0.225 Uiso 1 1 calc R . .
H27C H 0.2463 0.8264 0.2393 0.225 Uiso 1 1 calc R . .
N4 N 0.8093(4) 0.6537(4) -0.0061(2) 0.0838(12) Uani 1 1 d D . .
H4A H 0.7459 0.6798 -0.0388 0.101 Uiso 1 1 calc R . .
H4B H 0.8185 0.5684 -0.0267 0.101 Uiso 1 1 calc R . .
C28 C 0.7585(7) 0.6572(7) 0.0658(3) 0.119(2) Uani 1 1 d . . .
H28A H 0.8139 0.6109 0.0972 0.178 Uiso 1 1 calc R . .
H28B H 0.6684 0.6151 0.0543 0.178 Uiso 1 1 calc R . .
H28C H 0.7602 0.7480 0.0930 0.178 Uiso 1 1 calc R . .
C29 C 0.9412(7) 0.7365(9) -0.0029(5) 0.188(4) Uani 1 1 d DU . .
H29A H 0.9234 0.8236 -0.0096 0.282 Uiso 1 1 calc R . .
H29B H 0.9853 0.6939 -0.0432 0.282 Uiso 1 1 calc R . .
H29C H 0.9975 0.7441 0.0460 0.282 Uiso 1 1 calc R . .
N5 N 0.4501(3) 0.2365(3) 0.63318(17) 0.0578(7) Uani 1 1 d . . .
H5A H 0.4345 0.3163 0.6598 0.069 Uiso 1 1 calc R . .
H5B H 0.5298 0.2179 0.6555 0.069 Uiso 1 1 calc R . .
C30 C 0.4578(5) 0.2458(5) 0.5550(2) 0.0783(13) Uani 1 1 d . . .
H30A H 0.4932 0.1684 0.5293 0.117 Uiso 1 1 calc R . .
H30B H 0.5153 0.3239 0.5560 0.117 Uiso 1 1 calc R . .
H30C H 0.3700 0.2512 0.5279 0.117 Uiso 1 1 calc R . .
C31 C 0.3469(4) 0.1364(5) 0.6387(3) 0.0776(12) Uani 1 1 d . . .
H31A H 0.2605 0.1600 0.6197 0.116 Uiso 1 1 calc R . .
H31B H 0.3520 0.1314 0.6915 0.116 Uiso 1 1 calc R . .
H31C H 0.3602 0.0515 0.6086 0.116 Uiso 1 1 calc R . .
O12 O 0.5328(4) 0.8574(4) 0.6513(2) 0.1010(11) Uani 1 1 d D . .
H12A H 0.580(5) 0.929(3) 0.650(3) 0.121 Uiso 1 1 d D . .
H12B H 0.550(5) 0.833(5) 0.6942(17) 0.121 Uiso 1 1 d D . .
O13 O 0.5890(3) 0.6032(4) 0.60154(16) 0.0791(9) Uani 1 1 d D . .
H13A H 0.631(4) 0.569(4) 0.6376(17) 0.095 Uiso 1 1 d D . .
H13B H 0.560(5) 0.678(3) 0.620(2) 0.095 Uiso 1 1 d D . .
O14 O 0.6879(3) 0.4573(4) 0.47656(16) 0.0706(8) Uani 1 1 d D . .
H14A H 0.611(2) 0.427(4) 0.4496(19) 0.085 Uiso 1 1 d D . .
H14B H 0.690(4) 0.520(3) 0.5160(17) 0.085 Uiso 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 O4 2.242(2) 1_655 ?
Cd1 O7 2.264(2) 1_666 ?
Cd1 O10 2.295(2) 1_656 ?
Cd1 O2 2.363(2) . ?
Cd1 O1 2.4270(19) . ?
Cd1 O9 2.584(3) 1_656 ?
Cd1 C1 2.732(2) . ?
O1 C1 1.258(3) . ?
O2 C1 1.257(3) . ?
O3 C8 1.239(4) . ?
O4 C8 1.268(4) . ?
O4 Cd1 2.242(2) 1_455 ?
O5 C9 1.226(3) . ?
O6 C16 1.238(4) . ?
O7 C23 1.259(3) . ?
O7 Cd1 2.264(2) 1_444 ?
O8 C23 1.250(3) . ?
O9 C24 1.233(4) . ?
O9 Cd1 2.584(3) 1_454 ?
O10 C24 1.258(4) . ?
O10 Cd1 2.295(2) 1_454 ?
N1 C9 1.343(4) . ?
N1 C4 1.417(3) . ?
N1 H1 0.892(10) . ?
N2 C16 1.344(4) . ?
N2 C17 1.415(3) . ?
N2 H2 0.892(10) . ?
C1 C2 1.504(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.391(4) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(3) . ?
C6 C8 1.503(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.503(4) . ?
C10 C11 1.396(4) . ?
C10 C15 1.396(4) . ?
C11 C12 1.401(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(4) . ?
C13 C16 1.495(4) . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 C22 1.387(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.394(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(4) . ?
C19 C24 1.513(4) . ?
C20 C21 1.393(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.396(4) . ?
C21 C23 1.506(4) . ?
C22 H22 0.9300 . ?
O11 C25 1.263(7) . ?
N3 C25 1.281(8) . ?
N3 C26 1.414(6) . ?
N3 C27 1.425(8) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N4 C28 1.468(6) . ?
N4 C29 1.529(7) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N5 C30 1.452(5) . ?
N5 C31 1.455(5) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O12 H12A 0.863(10) . ?
O12 H12B 0.861(10) . ?
O13 H13A 0.875(10) . ?
O13 H13B 0.869(10) . ?
O14 H14A 0.854(10) . ?
O14 H14B 0.850(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O7 116.70(9) 1_655 1_666 ?
O4 Cd1 O10 111.71(8) 1_655 1_656 ?
O7 Cd1 O10 89.12(8) 1_666 1_656 ?
O4 Cd1 O2 83.58(8) 1_655 . ?
O7 Cd1 O2 131.35(7) 1_666 . ?
O10 Cd1 O2 125.81(8) 1_656 . ?
O4 Cd1 O1 138.00(7) 1_655 . ?
O7 Cd1 O1 91.34(8) 1_666 . ?
O10 Cd1 O1 98.49(8) 1_656 . ?
O2 Cd1 O1 54.74(6) . . ?
O4 Cd1 O9 83.40(9) 1_655 1_656 ?
O7 Cd1 O9 141.87(7) 1_666 1_656 ?
O10 Cd1 O9 52.76(8) 1_656 1_656 ?
O2 Cd1 O9 80.03(8) . 1_656 ?
O1 Cd1 O9 93.16(9) . 1_656 ?
O4 Cd1 C1 110.87(8) 1_655 . ?
O7 Cd1 C1 113.26(8) 1_666 . ?
O10 Cd1 C1 113.63(9) 1_656 . ?
O2 Cd1 C1 27.35(7) . . ?
O1 Cd1 C1 27.42(7) . . ?
O9 Cd1 C1 85.32(9) 1_656 . ?
C1 O1 Cd1 89.90(15) . . ?
C1 O2 Cd1 92.91(15) . . ?
C8 O4 Cd1 105.72(19) . 1_455 ?
C23 O7 Cd1 104.38(17) . 1_444 ?
C24 O9 Cd1 85.8(2) . 1_454 ?
C24 O10 Cd1 98.76(18) . 1_454 ?
C9 N1 C4 125.1(2) . . ?
C9 N1 H1 121(2) . . ?
C4 N1 H1 114(2) . . ?
C16 N2 C17 125.2(2) . . ?
C16 N2 H2 120(2) . . ?
C17 N2 H2 111(2) . . ?
O2 C1 O1 122.3(2) . . ?
O2 C1 C2 118.2(2) . . ?
O1 C1 C2 119.5(2) . . ?
O2 C1 Cd1 59.74(13) . . ?
O1 C1 Cd1 62.67(13) . . ?
C2 C1 Cd1 175.61(18) . . ?
C3 C2 C7 120.3(2) . . ?
C3 C2 C1 119.5(2) . . ?
C7 C2 C1 120.2(2) . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 N1 121.8(2) . . ?
C5 C4 N1 119.0(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 C8 120.6(2) . . ?
C7 C6 C8 119.8(2) . . ?
C2 C7 C6 119.6(2) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O3 C8 O4 123.2(3) . . ?
O3 C8 C6 119.7(3) . . ?
O4 C8 C6 117.1(3) . . ?
O5 C9 N1 123.5(3) . . ?
O5 C9 C10 120.1(3) . . ?
N1 C9 C10 116.5(2) . . ?
C11 C10 C15 119.6(3) . . ?
C11 C10 C9 122.7(3) . . ?
C15 C10 C9 117.7(2) . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 C16 121.5(3) . . ?
C14 C13 C16 118.6(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O6 C16 N2 123.5(3) . . ?
O6 C16 C13 120.1(3) . . ?
N2 C16 C13 116.3(2) . . ?
C22 C17 C18 119.9(2) . . ?
C22 C17 N2 121.4(2) . . ?
C18 C17 N2 118.7(2) . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 C24 119.6(2) . . ?
C20 C19 C24 120.3(2) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.4(2) . . ?
C20 C21 C23 121.5(2) . . ?
C22 C21 C23 119.1(2) . . ?
C17 C22 C21 120.6(2) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O8 C23 O7 121.9(3) . . ?
O8 C23 C21 120.4(3) . . ?
O7 C23 C21 117.7(2) . . ?
O9 C24 O10 122.5(3) . . ?
O9 C24 C19 119.5(3) . . ?
O10 C24 C19 118.0(3) . . ?
C25 N3 C26 124.4(6) . . ?
C25 N3 C27 119.2(6) . . ?
C26 N3 C27 116.3(6) . . ?
O11 C25 N3 123.2(7) . . ?
O11 C25 H25 118.4 . . ?
N3 C25 H25 118.4 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 N4 C29 118.6(5) . . ?
C28 N4 H4A 107.7 . . ?
C29 N4 H4A 107.7 . . ?
C28 N4 H4B 107.7 . . ?
C29 N4 H4B 107.7 . . ?
H4A N4 H4B 107.1 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 N5 C31 114.2(4) . . ?
C30 N5 H5A 108.7 . . ?
C31 N5 H5A 108.7 . . ?
C30 N5 H5B 108.7 . . ?
C31 N5 H5B 108.7 . . ?
H5A N5 H5B 107.6 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H12A O12 H12B 114.4(19) . . ?
H13A O13 H13B 112.1(17) . . ?
H14A O14 H14B 116.9(19) . . ?

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
O4 Cd1 O1 C1 10.1(2) 1_655 . . . ?
O7 Cd1 O1 C1 144.37(16) 1_666 . . . ?
O10 Cd1 O1 C1 -126.31(16) 1_656 . . . ?
O2 Cd1 O1 C1 1.93(15) . . . . ?
O9 Cd1 O1 C1 -73.51(16) 1_656 . . . ?
O4 Cd1 O2 C1 -176.42(17) 1_655 . . . ?
O7 Cd1 O2 C1 -56.20(19) 1_666 . . . ?
O10 Cd1 O2 C1 71.39(18) 1_656 . . . ?
O1 Cd1 O2 C1 -1.93(15) . . . . ?
O9 Cd1 O2 C1 99.19(17) 1_656 . . . ?
Cd1 O2 C1 O1 3.6(3) . . . . ?
Cd1 O2 C1 C2 -175.6(2) . . . . ?
Cd1 O1 C1 O2 -3.5(3) . . . . ?
Cd1 O1 C1 C2 175.7(2) . . . . ?
O4 Cd1 C1 O2 3.81(18) 1_655 . . . ?
O7 Cd1 C1 O2 137.24(16) 1_666 . . . ?
O10 Cd1 C1 O2 -122.98(16) 1_656 . . . ?
O1 Cd1 C1 O2 176.6(3) . . . . ?
O9 Cd1 C1 O2 -77.29(17) 1_656 . . . ?
O4 Cd1 C1 O1 -172.76(15) 1_655 . . . ?
O7 Cd1 C1 O1 -39.34(17) 1_666 . . . ?
O10 Cd1 C1 O1 60.45(17) 1_656 . . . ?
O2 Cd1 C1 O1 -176.6(3) . . . . ?
O9 Cd1 C1 O1 106.14(16) 1_656 . . . ?
O4 Cd1 C1 C2 67(2) 1_655 . . . ?
O7 Cd1 C1 C2 -160(2) 1_666 . . . ?
O10 Cd1 C1 C2 -60(2) 1_656 . . . ?
O2 Cd1 C1 C2 63(2) . . . . ?
O1 Cd1 C1 C2 -120(2) . . . . ?
O9 Cd1 C1 C2 -14(2) 1_656 . . . ?
O2 C1 C2 C3 -4.3(4) . . . . ?
O1 C1 C2 C3 176.5(2) . . . . ?
Cd1 C1 C2 C3 -65(2) . . . . ?
O2 C1 C2 C7 175.0(2) . . . . ?
O1 C1 C2 C7 -4.2(4) . . . . ?
Cd1 C1 C2 C7 114(2) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 178.8(2) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C2 C3 C4 N1 178.8(2) . . . . ?
C9 N1 C4 C3 34.0(4) . . . . ?
C9 N1 C4 C5 -148.3(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
N1 C4 C5 C6 -177.9(3) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C4 C5 C6 C8 177.9(3) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C1 C2 C7 C6 179.6(2) . . . . ?
C5 C6 C7 C2 2.0(4) . . . . ?
C8 C6 C7 C2 -177.4(2) . . . . ?
Cd1 O4 C8 O3 -0.1(4) 1_455 . . . ?
Cd1 O4 C8 C6 179.8(2) 1_455 . . . ?
C5 C6 C8 O3 171.4(3) . . . . ?
C7 C6 C8 O3 -9.2(4) . . . . ?
C5 C6 C8 O4 -8.5(4) . . . . ?
C7 C6 C8 O4 170.9(3) . . . . ?
C4 N1 C9 O5 2.7(5) . . . . ?
C4 N1 C9 C10 -175.6(3) . . . . ?
O5 C9 C10 C11 146.3(3) . . . . ?
N1 C9 C10 C11 -35.3(5) . . . . ?
O5 C9 C10 C15 -31.1(5) . . . . ?
N1 C9 C10 C15 147.2(3) . . . . ?
C15 C10 C11 C12 0.0(5) . . . . ?
C9 C10 C11 C12 -177.4(3) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C11 C12 C13 C16 175.2(3) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C16 C13 C14 C15 -175.2(3) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
C11 C10 C15 C14 0.0(5) . . . . ?
C9 C10 C15 C14 177.6(3) . . . . ?
C17 N2 C16 O6 0.0(6) . . . . ?
C17 N2 C16 C13 -179.4(3) . . . . ?
C12 C13 C16 O6 -132.1(4) . . . . ?
C14 C13 C16 O6 44.6(5) . . . . ?
C12 C13 C16 N2 47.3(4) . . . . ?
C14 C13 C16 N2 -136.0(3) . . . . ?
C16 N2 C17 C22 38.6(5) . . . . ?
C16 N2 C17 C18 -143.4(3) . . . . ?
C22 C17 C18 C19 -1.5(4) . . . . ?
N2 C17 C18 C19 -179.5(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C17 C18 C19 C24 -178.0(3) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C24 C19 C20 C21 178.7(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C19 C20 C21 C23 178.7(2) . . . . ?
C18 C17 C22 C21 1.8(4) . . . . ?
N2 C17 C22 C21 179.8(3) . . . . ?
C20 C21 C22 C17 -1.1(4) . . . . ?
C23 C21 C22 C17 -179.8(3) . . . . ?
Cd1 O7 C23 O8 -1.8(3) 1_444 . . . ?
Cd1 O7 C23 C21 176.80(19) 1_444 . . . ?
C20 C21 C23 O8 5.3(4) . . . . ?
C22 C21 C23 O8 -176.1(3) . . . . ?
C20 C21 C23 O7 -173.3(2) . . . . ?
C22 C21 C23 O7 5.3(4) . . . . ?
Cd1 O9 C24 O10 4.8(3) 1_454 . . . ?
Cd1 O9 C24 C19 -174.3(2) 1_454 . . . ?
Cd1 O10 C24 O9 -5.5(4) 1_454 . . . ?
Cd1 O10 C24 C19 173.6(2) 1_454 . . . ?
C18 C19 C24 O9 -179.7(3) . . . . ?
C20 C19 C24 O9 1.9(4) . . . . ?
C18 C19 C24 O10 1.2(4) . . . . ?
C20 C19 C24 O10 -177.2(3) . . . . ?
C26 N3 C25 O11 176.5(5) . . . . ?
C27 N3 C25 O11 0.1(9) . . . . ?

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
N5 H5B O11 0.90 2.10 2.855(5) 140.5 2_666
O14 H14A O13 0.854(10) 2.070(15) 2.906(4) 166(4) 2_666
N2 H2 O1 0.892(10) 2.027(11) 2.916(3) 174(3) 2_766
N4 H4A O7 0.90 1.86 2.759(4) 173.6 1_565
N4 H4B O3 0.90 2.47 2.901(5) 110.0 1_554
N5 H5A O2 0.90 1.95 2.846(4) 170.8 1_455
O12 H12A O11 0.863(10) 1.931(12) 2.790(6) 173(5) 2_676
O12 H12B O8 0.861(10) 1.904(17) 2.747(4) 166(6) 1_566
O13 H13A O4 0.875(10) 1.928(16) 2.780(4) 164(4) .
O13 H13B O12 0.869(10) 1.874(16) 2.724(5) 165(5) .
N4 H4B O10 0.90 2.53 2.979(5) 111.5 .
N1 H1 O14 0.892(10) 2.037(14) 2.901(3) 163(3) .
O14 H14B O13 0.850(10) 2.07(3) 2.808(4) 146(4) .

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1063105'
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Cd2 N6 O16'
_chemical_formula_weight         1181.66

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'
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

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                   10.275(2)
_cell_length_b                   16.704(3)
_cell_length_c                   13.021(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.80(3)
_cell_angle_gamma                90.00
_cell_volume                     2179.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7217
_cell_measurement_theta_min      2.0147
_cell_measurement_theta_max      27.8824

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21709
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.95
_reflns_number_total             5203
_reflns_number_gt                4540
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0289P)²+1.7463P] 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         5203
_refine_ls_number_parameters     328
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      3.649
_refine_ls_shift/su_max          0.005
_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 0.05887(4) 1.01168(2) 0.67955(3) 0.01140(9) Uani 1 1 d . . .
O1 O 0.1848(4) 0.9111(2) 0.6140(3) 0.0159(9) Uani 1 1 d . . .
O2 O 0.2850(4) 1.0278(2) 0.6524(3) 0.0168(9) Uani 1 1 d . . .
O3 O 0.7752(4) 1.0488(2) 0.6319(3) 0.0201(10) Uani 1 1 d . . .
O4 O 0.8804(4) 0.9356(2) 0.6137(3) 0.0168(9) Uani 1 1 d . . .
O5 O 0.5076(4) 0.7082(2) 0.4125(3) 0.0220(10) Uani 1 1 d . . .
O7 O 0.0208(4) 1.1122(2) 0.5571(3) 0.0145(9) Uani 1 1 d D . .
H7A H -0.0551 1.1091 0.5086 0.017 Uiso 1 1 d RD . .
H7B H 0.0662 1.1083 0.5054 0.017 Uiso 1 1 d RD . .
N1 N 0.5466(5) 0.7128(3) 0.5894(4) 0.0153(11) Uani 1 1 d D . .
H1 H 0.569(6) 0.689(3) 0.652(2) 0.018 Uiso 1 1 d D . .
N2 N 0.1293(4) 0.9428(3) 0.8382(3) 0.0126(10) Uani 1 1 d . . .
N3 N 0.0683(4) 1.1019(3) 0.8142(4) 0.0136(10) Uani 1 1 d . . .
C1 C 0.2877(5) 0.9552(3) 0.6269(4) 0.0130(12) Uani 1 1 d . . .
C2 C 0.4164(5) 0.9181(3) 0.6152(4) 0.0129(12) Uani 1 1 d . . .
C3 C 0.4216(5) 0.8350(3) 0.6041(4) 0.0135(12) Uani 1 1 d . . .
H3 H 0.3445 0.8034 0.6033 0.016 Uiso 1 1 calc R . .
C4 C 0.5399(6) 0.7988(3) 0.5942(4) 0.0143(12) Uani 1 1 d . . .
C5 C 0.6525(6) 0.8447(3) 0.5955(4) 0.0147(12) Uani 1 1 d . . .
H5 H 0.7328 0.8197 0.5878 0.018 Uiso 1 1 calc R . .
C6 C 0.6487(5) 0.9272(3) 0.6080(4) 0.0122(12) Uani 1 1 d . . .
C7 C 0.5300(5) 0.9640(3) 0.6181(4) 0.0129(12) Uani 1 1 d . . .
H7 H 0.5269 1.0204 0.6269 0.016 Uiso 1 1 calc R . .
C8 C 0.7754(5) 0.9750(3) 0.6175(4) 0.0138(12) Uani 1 1 d . . .
C9 C 0.5251(5) 0.6729(3) 0.4977(4) 0.0142(13) Uani 1 1 d . . .
C10 C 0.5167(5) 0.5832(3) 0.5022(4) 0.0127(12) Uani 1 1 d . . .
C11 C 0.4751(5) 0.5431(3) 0.4071(4) 0.0141(12) Uani 1 1 d . . .
H11 H 0.4582 0.5725 0.3431 0.017 Uiso 1 1 calc R . .
C12 C 0.4581(5) 0.4604(3) 0.4044(4) 0.0140(12) Uani 1 1 d . . .
H12 H 0.4293 0.4338 0.3389 0.017 Uiso 1 1 calc R . .
C13 C 0.1561(5) 0.8650(3) 0.8500(4) 0.0154(12) Uani 1 1 d . . .
H13 H 0.1472 0.8329 0.7887 0.019 Uiso 1 1 calc R . .
C14 C 0.1968(5) 0.8284(3) 0.9481(4) 0.0175(13) Uani 1 1 d . . .
H14 H 0.2120 0.7723 0.9529 0.021 Uiso 1 1 calc R . .
C15 C 0.2146(5) 0.8743(3) 1.0378(5) 0.0168(13) Uani 1 1 d . . .
H15 H 0.2434 0.8506 1.1053 0.020 Uiso 1 1 calc R . .
C16 C 0.1893(5) 0.9577(4) 1.0277(4) 0.0153(12) Uani 1 1 d . . .
C17 C 0.2096(6) 1.0101(4) 1.1168(4) 0.0179(13) Uani 1 1 d . . .
H17 H 0.2418 0.9889 1.1854 0.021 Uiso 1 1 calc R . .
C18 C 0.1836(6) 1.0891(4) 1.1050(4) 0.0183(13) Uani 1 1 d . . .
H18 H 0.1985 1.1227 1.1654 0.022 Uiso 1 1 calc R . .
C19 C 0.1340(5) 1.1231(3) 1.0028(4) 0.0157(13) Uani 1 1 d . . .
C20 C 0.1000(6) 1.2047(3) 0.9865(5) 0.0183(13) Uani 1 1 d . . .
H20 H 0.1126 1.2405 1.0446 0.022 Uiso 1 1 calc R . .
C21 C 0.0488(6) 1.2319(3) 0.8869(5) 0.0190(13) Uani 1 1 d . . .
H21 H 0.0222 1.2863 0.8752 0.023 Uiso 1 1 calc R . .
C22 C 0.0359(6) 1.1788(3) 0.8023(5) 0.0174(13) Uani 1 1 d . . .
H22 H 0.0025 1.1987 0.7331 0.021 Uiso 1 1 calc R . .
C23 C 0.1156(5) 1.0736(3) 0.9135(4) 0.0125(12) Uani 1 1 d . . .
C24 C 0.1453(5) 0.9889(3) 0.9264(4) 0.0133(12) Uani 1 1 d . . .
O8 O 0.7075(5) 0.1950(3) 0.7149(4) 0.0353(13) Uani 1 1 d D . .
H8A H 0.7082 0.1481 0.6800 0.042 Uiso 1 1 d RD . .
H8B H 0.6369 0.2221 0.6761 0.042 Uiso 1 1 d RD . .
O9 O 0.3478(6) 0.1877(3) 0.6935(4) 0.0416(14) Uani 1 1 d D . .
H9A H 0.3469 0.1378 0.6614 0.050 Uiso 1 1 d RD . .
H9B H 0.3795 0.2145 0.6436 0.050 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 O4 2.240(4) 1_455 ?
Cd1 O7 2.289(4) . ?
Cd1 N3 2.298(5) . ?
Cd1 N2 2.335(4) . ?
Cd1 O1 2.391(4) . ?
Cd1 O2 2.441(4) . ?
Cd1 C1 2.758(6) . ?
O1 C1 1.268(7) . ?
O2 C1 1.260(7) . ?
O3 C8 1.247(7) . ?
O4 C8 1.274(7) . ?
O4 Cd1 2.240(4) 1_655 ?
O5 C9 1.233(7) . ?
O7 H7A 0.8898 . ?
O7 H7B 0.9015 . ?
N1 C9 1.342(7) . ?
N1 C4 1.441(7) . ?
N1 H1 0.89(3) . ?
N2 C13 1.330(7) . ?
N2 C24 1.362(7) . ?
N3 C22 1.327(7) . ?
N3 C23 1.361(7) . ?
C1 C2 1.498(8) . ?
C2 C7 1.389(8) . ?
C2 C3 1.399(7) . ?
C3 C4 1.389(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(8) . ?
C5 C6 1.389(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(8) . ?
C6 C8 1.509(7) . ?
C7 H7 0.9500 . ?
C9 C10 1.503(8) . ?
C10 C11 1.390(7) . ?
C10 C12 1.391(8) 3_666 ?
C11 C12 1.392(8) . ?
C11 H11 0.9500 . ?
C12 C10 1.391(8) 3_666 ?
C12 H12 0.9500 . ?
C13 C14 1.394(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(8) . ?
C15 H15 0.9500 . ?
C16 C24 1.397(8) . ?
C16 C17 1.431(8) . ?
C17 C18 1.348(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.434(8) . ?
C18 H18 0.9500 . ?
C19 C23 1.405(8) . ?
C19 C20 1.412(8) . ?
C20 C21 1.365(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.449(7) . ?
O8 H8A 0.9068 . ?
O8 H8B 0.9081 . ?
O9 H9A 0.9328 . ?
O9 H9B 0.9068 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O7 98.66(14) 1_455 . ?
O4 Cd1 N3 123.85(16) 1_455 . ?
O7 Cd1 N3 91.28(15) . . ?
O4 Cd1 N2 97.25(15) 1_455 . ?
O7 Cd1 N2 161.70(14) . . ?
N3 Cd1 N2 72.29(16) . . ?
O4 Cd1 O1 85.77(14) 1_455 . ?
O7 Cd1 O1 106.79(14) . . ?
N3 Cd1 O1 143.02(14) . . ?
N2 Cd1 O1 83.32(15) . . ?
O4 Cd1 O2 137.04(14) 1_455 . ?
O7 Cd1 O2 80.74(14) . . ?
N3 Cd1 O2 99.06(15) . . ?
N2 Cd1 O2 93.68(15) . . ?
O1 Cd1 O2 54.41(13) . . ?
O4 Cd1 C1 112.40(15) 1_455 . ?
O7 Cd1 C1 95.80(15) . . ?
N3 Cd1 C1 121.36(16) . . ?
N2 Cd1 C1 86.41(16) . . ?
O1 Cd1 C1 27.35(14) . . ?
O2 Cd1 C1 27.19(15) . . ?
C1 O1 Cd1 92.7(3) . . ?
C1 O2 Cd1 90.5(3) . . ?
C8 O4 Cd1 108.6(3) . 1_655 ?
Cd1 O7 H7A 116.1 . . ?
Cd1 O7 H7B 115.5 . . ?
H7A O7 H7B 89.1 . . ?
C9 N1 C4 122.3(5) . . ?
C9 N1 H1 123(3) . . ?
C4 N1 H1 115(3) . . ?
C13 N2 C24 118.1(5) . . ?
C13 N2 Cd1 126.8(4) . . ?
C24 N2 Cd1 115.0(3) . . ?
C22 N3 C23 118.4(5) . . ?
C22 N3 Cd1 125.3(4) . . ?
C23 N3 Cd1 116.2(3) . . ?
O2 C1 O1 121.8(5) . . ?
O2 C1 C2 119.7(5) . . ?
O1 C1 C2 118.4(5) . . ?
O2 C1 Cd1 62.3(3) . . ?
O1 C1 Cd1 60.0(3) . . ?
C2 C1 Cd1 170.8(4) . . ?
C7 C2 C3 120.0(5) . . ?
C7 C2 C1 121.6(5) . . ?
C3 C2 C1 118.4(5) . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 N1 120.3(5) . . ?
C3 C4 N1 119.3(5) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 C8 119.2(5) . . ?
C7 C6 C8 121.0(5) . . ?
C2 C7 C6 120.0(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O3 C8 O4 123.2(5) . . ?
O3 C8 C6 120.3(5) . . ?
O4 C8 C6 116.5(5) . . ?
O5 C9 N1 121.7(5) . . ?
O5 C9 C10 120.9(5) . . ?
N1 C9 C10 117.4(5) . . ?
C11 C10 C12 119.1(5) . 3_666 ?
C11 C10 C9 117.0(5) . . ?
C12 C10 C9 123.8(5) 3_666 . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C10 C12 C11 120.0(5) 3_666 . ?
C10 C12 H12 120.0 3_666 . ?
C11 C12 H12 120.0 . . ?
N2 C13 C14 123.2(5) . . ?
N2 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.8(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C24 C16 C15 118.0(5) . . ?
C24 C16 C17 119.7(5) . . ?
C15 C16 C17 122.4(5) . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.9(5) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C23 C19 C20 117.5(5) . . ?
C23 C19 C18 119.3(5) . . ?
C20 C19 C18 123.2(5) . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.1(5) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
N3 C22 C21 123.0(5) . . ?
N3 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N3 C23 C19 122.3(5) . . ?
N3 C23 C24 118.1(5) . . ?
C19 C23 C24 119.5(5) . . ?
N2 C24 C16 122.5(5) . . ?
N2 C24 C23 118.1(5) . . ?
C16 C24 C23 119.3(5) . . ?
H8A O8 H8B 104.2 . . ?
H9A O9 H9B 95.1 . . ?

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
O4 Cd1 O1 C1 167.1(3) 1_455 . . . ?
O7 Cd1 O1 C1 69.3(3) . . . . ?
N3 Cd1 O1 C1 -46.8(4) . . . . ?
N2 Cd1 O1 C1 -95.1(3) . . . . ?
O2 Cd1 O1 C1 4.3(3) . . . . ?
O4 Cd1 O2 C1 -30.0(4) 1_455 . . . ?
O7 Cd1 O2 C1 -122.8(3) . . . . ?
N3 Cd1 O2 C1 147.4(3) . . . . ?
N2 Cd1 O2 C1 74.8(3) . . . . ?
O1 Cd1 O2 C1 -4.3(3) . . . . ?
O4 Cd1 N2 C13 55.1(5) 1_455 . . . ?
O7 Cd1 N2 C13 -154.7(5) . . . . ?
N3 Cd1 N2 C13 178.4(5) . . . . ?
O1 Cd1 N2 C13 -29.8(5) . . . . ?
O2 Cd1 N2 C13 -83.3(5) . . . . ?
C1 Cd1 N2 C13 -57.1(5) . . . . ?
O4 Cd1 N2 C24 -125.8(4) 1_455 . . . ?
O7 Cd1 N2 C24 24.4(7) . . . . ?
N3 Cd1 N2 C24 -2.5(4) . . . . ?
O1 Cd1 N2 C24 149.3(4) . . . . ?
O2 Cd1 N2 C24 95.8(4) . . . . ?
C1 Cd1 N2 C24 122.0(4) . . . . ?
O4 Cd1 N3 C22 -91.7(5) 1_455 . . . ?
O7 Cd1 N3 C22 9.7(5) . . . . ?
N2 Cd1 N3 C22 -178.5(5) . . . . ?
O1 Cd1 N3 C22 130.3(4) . . . . ?
O2 Cd1 N3 C22 90.5(5) . . . . ?
C1 Cd1 N3 C22 107.2(5) . . . . ?
O4 Cd1 N3 C23 90.7(4) 1_455 . . . ?
O7 Cd1 N3 C23 -167.9(4) . . . . ?
N2 Cd1 N3 C23 3.9(4) . . . . ?
O1 Cd1 N3 C23 -47.3(5) . . . . ?
O2 Cd1 N3 C23 -87.1(4) . . . . ?
C1 Cd1 N3 C23 -70.4(4) . . . . ?
Cd1 O2 C1 O1 7.8(5) . . . . ?
Cd1 O2 C1 C2 -169.8(4) . . . . ?
Cd1 O1 C1 O2 -7.9(5) . . . . ?
Cd1 O1 C1 C2 169.6(4) . . . . ?
O4 Cd1 C1 O2 158.4(3) 1_455 . . . ?
O7 Cd1 C1 O2 56.5(3) . . . . ?
N3 Cd1 C1 O2 -38.5(4) . . . . ?
N2 Cd1 C1 O2 -105.2(3) . . . . ?
O1 Cd1 C1 O2 172.4(5) . . . . ?
O4 Cd1 C1 O1 -14.0(3) 1_455 . . . ?
O7 Cd1 C1 O1 -115.8(3) . . . . ?
N3 Cd1 C1 O1 149.1(3) . . . . ?
N2 Cd1 C1 O1 82.4(3) . . . . ?
O2 Cd1 C1 O1 -172.4(5) . . . . ?
O4 Cd1 C1 C2 -97(2) 1_455 . . . ?
O7 Cd1 C1 C2 162(2) . . . . ?
N3 Cd1 C1 C2 67(2) . . . . ?
N2 Cd1 C1 C2 0(2) . . . . ?
O1 Cd1 C1 C2 -83(2) . . . . ?
O2 Cd1 C1 C2 105(2) . . . . ?
O2 C1 C2 C7 -8.7(8) . . . . ?
O1 C1 C2 C7 173.7(5) . . . . ?
Cd1 C1 C2 C7 -109(2) . . . . ?
O2 C1 C2 C3 169.6(5) . . . . ?
O1 C1 C2 C3 -8.1(7) . . . . ?
Cd1 C1 C2 C3 69(2) . . . . ?
C7 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C3 C4 -179.3(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C2 C3 C4 N1 176.2(5) . . . . ?
C9 N1 C4 C5 -89.1(7) . . . . ?
C9 N1 C4 C3 94.8(7) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
N1 C4 C5 C6 -175.2(5) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C4 C5 C6 C8 175.4(5) . . . . ?
C3 C2 C7 C6 1.1(8) . . . . ?
C1 C2 C7 C6 179.3(5) . . . . ?
C5 C6 C7 C2 -0.2(8) . . . . ?
C8 C6 C7 C2 -176.3(5) . . . . ?
Cd1 O4 C8 O3 15.4(6) 1_655 . . . ?
Cd1 O4 C8 C6 -162.1(4) 1_655 . . . ?
C5 C6 C8 O3 -177.9(5) . . . . ?
C7 C6 C8 O3 -1.8(8) . . . . ?
C5 C6 C8 O4 -0.3(7) . . . . ?
C7 C6 C8 O4 175.8(5) . . . . ?
C4 N1 C9 O5 5.2(8) . . . . ?
C4 N1 C9 C10 -172.0(5) . . . . ?
O5 C9 C10 C11 -6.4(8) . . . . ?
N1 C9 C10 C11 170.8(5) . . . . ?
O5 C9 C10 C12 176.7(5) . . . 3_666 ?
N1 C9 C10 C12 -6.1(8) . . . 3_666 ?
C12 C10 C11 C12 0.3(9) 3_666 . . . ?
C9 C10 C11 C12 -176.8(5) . . . . ?
C10 C11 C12 C10 -0.3(9) . . . 3_666 ?
C24 N2 C13 C14 1.5(8) . . . . ?
Cd1 N2 C13 C14 -179.4(4) . . . . ?
N2 C13 C14 C15 -2.1(9) . . . . ?
C13 C14 C15 C16 0.8(8) . . . . ?
C14 C15 C16 C24 0.9(8) . . . . ?
C14 C15 C16 C17 -177.9(5) . . . . ?
C24 C16 C17 C18 1.7(9) . . . . ?
C15 C16 C17 C18 -179.5(6) . . . . ?
C16 C17 C18 C19 0.4(9) . . . . ?
C17 C18 C19 C23 -1.7(9) . . . . ?
C17 C18 C19 C20 177.2(6) . . . . ?
C23 C19 C20 C21 1.3(8) . . . . ?
C18 C19 C20 C21 -177.6(6) . . . . ?
C19 C20 C21 C22 -2.5(9) . . . . ?
C23 N3 C22 C21 0.3(8) . . . . ?
Cd1 N3 C22 C21 -177.3(4) . . . . ?
C20 C21 C22 N3 1.7(9) . . . . ?
C22 N3 C23 C19 -1.5(8) . . . . ?
Cd1 N3 C23 C19 176.2(4) . . . . ?
C22 N3 C23 C24 177.4(5) . . . . ?
Cd1 N3 C23 C24 -4.8(6) . . . . ?
C20 C19 C23 N3 0.7(8) . . . . ?
C18 C19 C23 N3 179.7(5) . . . . ?
C20 C19 C23 C24 -178.2(5) . . . . ?
C18 C19 C23 C24 0.8(8) . . . . ?
C13 N2 C24 C16 0.5(8) . . . . ?
Cd1 N2 C24 C16 -178.7(4) . . . . ?
C13 N2 C24 C23 -179.8(5) . . . . ?
Cd1 N2 C24 C23 1.0(6) . . . . ?
C15 C16 C24 N2 -1.6(8) . . . . ?
C17 C16 C24 N2 177.3(5) . . . . ?
C15 C16 C24 C23 178.6(5) . . . . ?
C17 C16 C24 C23 -2.5(8) . . . . ?
N3 C23 C24 N2 2.5(7) . . . . ?
C19 C23 C24 N2 -178.5(5) . . . . ?
N3 C23 C24 C16 -177.7(5) . . . . ?
C19 C23 C24 C16 1.3(8) . . . . ?

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
O7 H7A O1 0.89 1.87 2.737(5) 164.4 3_576
O7 H7B O4 0.90 1.90 2.758(6) 157.8 3_676
O8 H8B O5 0.91 2.03 2.937(6) 174.2 3_666
O9 H9B O5 0.91 1.98 2.837(7) 156.7 3_666
O9 H9A O2 0.93 1.94 2.772(6) 147.7 1_545
O8 H8A O3 0.91 1.95 2.820(6) 159.7 1_545
N1 H1 O9 0.89(3) 2.01(3) 2.826(7) 152(4) 2_656

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.95
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.100
