# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_l2011040819_1_0m
_audit_block_doi                 10.5517/cc12m966
_database_code_depnum_ccdc_archive 'CCDC 1001647'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/c4ra05134c 2014
_audit_update_record             
;
2014-05-08 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H24 Cd2 N4 O14'
_chemical_formula_weight         1033.45

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.2076(6)
_cell_length_b                   48.035(3)
_cell_length_c                   11.1580(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.722(3)
_cell_angle_gamma                90.00
_cell_volume                     5314.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3483
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      20.54

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '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            41049
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9348
_reflns_number_gt                6191
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0729P)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     SHELXL
_refine_ls_extinction_coef       0.00013(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9348
_refine_ls_number_parameters     564
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.027
_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
C1 C 0.3776(6) 0.35577(14) 0.5150(6) 0.0351(16) Uani 1 1 d . . .
C2 C 1.3774(6) 0.25660(14) 0.0823(6) 0.0381(17) Uani 1 1 d . . .
H2 H 1.4507 0.2488 0.0584 0.046 Uiso 1 1 calc R . .
C3 C -0.1213(6) 0.35621(14) 0.4779(7) 0.0380(17) Uani 1 1 d . . .
C4 C 1.2837(6) 0.29324(14) 0.1826(7) 0.0409(17) Uani 1 1 d . . .
H4 H 1.2933 0.3099 0.2260 0.049 Uiso 1 1 calc R . .
C5 C 0.5661(8) 0.46842(15) -0.5720(7) 0.0499(19) Uani 1 1 d . . .
C6 C 0.4908(9) 0.44781(19) -0.5370(8) 0.079(3) Uani 1 1 d . . .
H6 H 0.4047 0.4445 -0.5855 0.095 Uiso 1 1 calc R . .
C7 C 0.5704(9) 0.47929(16) -0.1118(7) 0.060(2) Uani 1 1 d . . .
C8 C 0.4764(8) 0.37997(18) 0.1902(9) 0.073(3) Uani 1 1 d . . .
H8 H 0.4159 0.3652 0.1779 0.088 Uiso 1 1 calc R . .
C9 C 1.3936(6) 0.28134(14) 0.1491(7) 0.0414(17) Uani 1 1 d . . .
C10 C 0.2754(6) 0.38227(17) 0.6598(7) 0.056(2) Uani 1 1 d . . .
H10 H 0.3617 0.3881 0.6992 0.068 Uiso 1 1 calc R . .
C11 C 0.7209(9) 0.42034(18) -0.2455(8) 0.067(3) Uani 1 1 d . . .
C12 C 0.6678(9) 0.33529(17) -0.0283(8) 0.075(3) Uani 1 1 d . . .
H12 H 0.6281 0.3178 -0.0353 0.090 Uiso 1 1 calc R . .
C13 C 0.6659(7) 0.43502(16) -0.3640(7) 0.053(2) Uani 1 1 d . . .
C14 C 1.1592(6) 0.28010(14) 0.1508(7) 0.0440(18) Uani 1 1 d . . .
C15 C 1.2336(6) 0.21688(14) -0.0184(7) 0.0404(17) Uani 1 1 d . . .
C16 C 0.5197(8) 0.48644(16) -0.6805(7) 0.055(2) Uani 1 1 d . . .
C17 C 0.8066(7) 0.36593(16) 0.0798(7) 0.055(2) Uani 1 1 d . . .
H17 H 0.8672 0.3707 0.1531 0.066 Uiso 1 1 calc R . .
C18 C 0.1661(7) 0.3914(2) 0.7038(9) 0.086(3) Uani 1 1 d . A .
C19 C 0.2594(6) 0.36506(15) 0.5609(7) 0.0435(18) Uani 1 1 d . . .
C20 C 0.6979(7) 0.37771(15) -0.1274(7) 0.0495(19) Uani 1 1 d . . .
C21 C 1.1449(6) 0.25573(15) 0.0873(7) 0.0451(18) Uani 1 1 d . . .
H21 H 1.0612 0.2470 0.0676 0.054 Uiso 1 1 calc R . .
C22 C 1.2536(6) 0.24350(13) 0.0511(6) 0.0379(17) Uani 1 1 d . . .
C23 C 0.1284(6) 0.35703(14) 0.4986(6) 0.0393(17) Uani 1 1 d . . .
H23 H 0.1155 0.3462 0.4277 0.047 Uiso 1 1 calc R . .
C24 C 0.5523(7) 0.42110(15) 0.1117(7) 0.051(2) Uani 1 1 d . . .
C25 C 0.6229(8) 0.46097(16) -0.0013(8) 0.059(2) Uani 1 1 d . . .
C26 C 1.0378(6) 0.29267(16) 0.1862(7) 0.0438(18) Uani 1 1 d . . .
C27 C 0.5365(8) 0.43178(18) -0.4335(8) 0.072(3) Uani 1 1 d . . .
H27 H 0.4798 0.4187 -0.4105 0.086 Uiso 1 1 calc R . .
C28 C 0.6567(7) 0.40197(14) 0.3051(7) 0.0471(18) Uani 1 1 d . . .
H28 H 0.7244 0.4031 0.3773 0.056 Uiso 1 1 calc R . .
C29 C 0.0190(6) 0.36518(16) 0.5426(6) 0.0456(19) Uani 1 1 d . . .
C30 C 0.6522(7) 0.42232(15) 0.2183(7) 0.052(2) Uani 1 1 d . . .
H30 H 0.7153 0.4366 0.2313 0.063 Uiso 1 1 calc R . .
C31 C 0.3952(10) 0.4847(3) -0.7555(12) 0.162(7) Uani 1 1 d . . .
H31 H 0.3364 0.4711 -0.7401 0.194 Uiso 1 1 calc R . .
C32 C 0.4452(11) 0.4782(3) -0.1824(11) 0.135(6) Uani 1 1 d . . .
H32 H 0.3844 0.4655 -0.1633 0.162 Uiso 1 1 calc R . .
C33 C 0.0377(7) 0.3813(2) 0.6446(8) 0.088(4) Uani 1 1 d . . .
H33 H -0.0360 0.3858 0.6764 0.106 Uiso 1 1 calc R . .
C34 C 0.6369(9) 0.35227(19) -0.1303(8) 0.080(3) Uani 1 1 d . . .
H34 H 0.5747 0.3465 -0.2010 0.095 Uiso 1 1 calc R . .
C35 C 0.6470(12) 0.4980(3) -0.1480(12) 0.171(8) Uani 1 1 d . . .
H35 H 0.7364 0.4993 -0.1040 0.205 Uiso 1 1 calc R . .
C36 C 0.6984(8) 0.4698(2) -0.5040(10) 0.103(4) Uani 1 1 d . . .
H36 H 0.7570 0.4821 -0.5291 0.123 Uiso 1 1 calc R . .
C37 C 0.4624(8) 0.3998(2) 0.1001(8) 0.078(3) Uani 1 1 d . . .
H37 H 0.3912 0.3986 0.0306 0.093 Uiso 1 1 calc R . .
C38 C 0.7451(9) 0.4544(2) -0.4047(10) 0.108(4) Uani 1 1 d . . .
H38 H 0.8342 0.4566 -0.3611 0.129 Uiso 1 1 calc R . .
C39 C 0.7868(8) 0.38517(17) -0.0161(7) 0.065(2) Uani 1 1 d . . .
H39 H 0.8309 0.4023 -0.0067 0.078 Uiso 1 1 calc R . .
C40 C 0.5955(11) 0.5047(2) -0.7175(12) 0.141(6) Uani 1 1 d . . .
H40 H 0.6844 0.5063 -0.6725 0.170 Uiso 1 1 calc R . .
C41 C 0.1873(9) 0.4117(4) 0.8046(13) 0.159(7) Uani 1 1 d . . .
C42 C 0.5309(6) 0.29479(15) 0.1823(7) 0.0416(17) Uani 1 1 d . . .
Cd1 Cd 0.59310(4) 0.342182(9) 0.42035(4) 0.03177(15) Uani 1 1 d . . .
Cd2 Cd 0.80407(4) 0.312111(9) 0.24190(4) 0.03080(15) Uani 1 1 d . . .
N1 N 0.7465(5) 0.34157(13) 0.0753(6) 0.0505(17) Uani 1 1 d . . .
N2 N 0.6662(6) 0.39469(12) -0.2311(5) 0.0469(15) Uani 1 1 d . . .
H2A H 0.6059 0.3885 -0.2929 0.056 Uiso 1 1 calc R . .
N3 N 0.5713(5) 0.38074(11) 0.2936(5) 0.0416(14) Uani 1 1 d . . .
N4 N 0.5344(6) 0.44061(13) 0.0147(6) 0.0581(18) Uani 1 1 d . . .
H4A H 0.4598 0.4396 -0.0405 0.070 Uiso 1 1 calc R . .
O1 O 0.4929(4) 0.36166(11) 0.5767(4) 0.0504(13) Uani 1 1 d . . .
O2 O 0.3608(4) 0.34307(10) 0.4155(5) 0.0497(13) Uani 1 1 d . . .
O3 O -0.1433(4) 0.34976(9) 0.3684(4) 0.0413(12) Uani 1 1 d . . .
O4 O -0.2090(4) 0.35663(11) 0.5416(5) 0.0559(14) Uani 1 1 d . . .
O5 O 0.6274(4) 0.28169(10) 0.1568(5) 0.0571(15) Uani 1 1 d . . .
O6 O 0.5423(4) 0.31883(9) 0.2309(4) 0.0429(12) Uani 1 1 d . . .
O7 O 1.0462(5) 0.31550(12) 0.2372(6) 0.0750(19) Uani 1 1 d . . .
O8 O 0.9293(5) 0.27928(11) 0.1614(6) 0.0728(18) Uani 1 1 d . . .
O9 O 0.2784(6) 0.42402(13) 0.8489(6) 0.0808(19) Uani 1 1 d . A .
O10 O 0.1063(13) 0.3999(3) 0.9036(14) 0.133(4) Uani 0.621(11) 1 d PU A 1
O11 O 0.7325(6) 0.46480(14) 0.0679(6) 0.095(2) Uani 1 1 d . . .
O12 O 0.8105(6) 0.43056(14) -0.1660(6) 0.097(2) Uani 1 1 d . . .
O13 O 1.1347(4) 0.20179(10) -0.0109(5) 0.0577(15) Uani 1 1 d . . .
O14 O 1.3211(4) 0.21120(11) -0.0803(5) 0.0594(15) Uani 1 1 d . . .
O10' O 0.070(2) 0.4237(6) 0.819(2) 0.133(4) Uani 0.379(11) 1 d PU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.243(7) . ?
C1 O1 1.247(7) . ?
C1 C19 1.487(9) . ?
C1 Cd1 2.735(6) . ?
C2 C22 1.381(8) . ?
C2 C9 1.392(9) . ?
C2 H2 0.9300 . ?
C3 O3 1.228(8) . ?
C3 O4 1.269(8) . ?
C3 C29 1.506(8) . ?
C4 C14 1.387(8) . ?
C4 C9 1.387(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(10) . ?
C5 C36 1.385(10) . ?
C5 C16 1.472(10) . ?
C6 C27 1.374(11) . ?
C6 H6 0.9300 . ?
C7 C35 1.315(12) . ?
C7 C32 1.334(12) . ?
C7 C25 1.506(10) . ?
C8 N3 1.320(9) . ?
C8 C37 1.366(11) . ?
C8 H8 0.9300 . ?
C9 C42 1.507(8) 1_655 ?
C10 C19 1.357(9) . ?
C10 C18 1.392(10) . ?
C10 H10 0.9300 . ?
C11 O12 1.216(9) . ?
C11 N2 1.378(10) . ?
C11 C13 1.487(11) . ?
C12 N1 1.278(9) . ?
C12 C34 1.375(11) . ?
C12 H12 0.9300 . ?
C13 C27 1.372(10) . ?
C13 C38 1.377(11) . ?
C14 C21 1.358(9) . ?
C14 C26 1.513(9) . ?
C15 O13 1.261(8) . ?
C15 O14 1.281(8) . ?
C15 C22 1.485(9) . ?
C16 C40 1.301(11) . ?
C16 C31 1.349(11) . ?
C17 N1 1.317(8) . ?
C17 C39 1.392(10) . ?
C17 H17 0.9300 . ?
C18 C33 1.406(10) . ?
C18 C41 1.465(13) . ?
C19 C23 1.407(8) . ?
C20 C34 1.368(10) . ?
C20 N2 1.390(9) . ?
C20 C39 1.400(10) . ?
C21 C22 1.397(8) . ?
C21 H21 0.9300 . ?
C23 C29 1.378(8) . ?
C23 H23 0.9300 . ?
C24 C37 1.361(10) . ?
C24 C30 1.372(10) . ?
C24 N4 1.410(9) . ?
C25 O11 1.213(8) . ?
C25 N4 1.371(9) . ?
C26 O7 1.229(8) . ?
C26 O8 1.254(8) . ?
C27 H27 0.9300 . ?
C28 N3 1.328(8) . ?
C28 C30 1.369(9) . ?
C28 H28 0.9300 . ?
C29 C33 1.353(10) . ?
C30 H30 0.9300 . ?
C31 C35 1.349(13) 3_664 ?
C31 H31 0.9300 . ?
C32 C40 1.369(13) 3_664 ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C31 1.349(13) 3_664 ?
C35 H35 0.9300 . ?
C36 C38 1.325(11) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C32 1.369(13) 3_664 ?
C40 H40 0.9300 . ?
C41 O9 1.115(11) . ?
C41 O10 1.63(2) . ?
C41 O10' 1.37(2) . ?
C42 O5 1.257(8) . ?
C42 O6 1.269(8) . ?
C42 C9 1.507(8) 1_455 ?
Cd1 O13 2.253(5) 4_566 ?
Cd1 O4 2.258(4) 1_655 ?
Cd1 N3 2.309(5) . ?
Cd1 O6 2.340(5) . ?
Cd1 O2 2.359(4) . ?
Cd1 O1 2.411(5) . ?
Cd2 O14 2.249(5) 4_566 ?
Cd2 O3 2.278(4) 1_655 ?
Cd2 N1 2.299(6) . ?
Cd2 O8 2.339(5) . ?
Cd2 O5 2.340(4) . ?
Cd2 O7 2.490(5) . ?
N2 H2A 0.8600 . ?
N4 H4A 0.8600 . ?
O3 Cd2 2.278(4) 1_455 ?
O4 Cd1 2.258(4) 1_455 ?
O13 Cd1 2.253(5) 4_665 ?
O14 Cd2 2.249(5) 4_665 ?

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
O2 C1 O1 121.1(6) . . ?
O2 C1 C19 120.2(5) . . ?
O1 C1 C19 118.6(6) . . ?
O2 C1 Cd1 59.4(3) . . ?
O1 C1 Cd1 61.8(3) . . ?
C19 C1 Cd1 175.8(5) . . ?
C22 C2 C9 120.6(6) . . ?
C22 C2 H2 119.7 . . ?
C9 C2 H2 119.7 . . ?
O3 C3 O4 125.1(6) . . ?
O3 C3 C29 118.6(6) . . ?
O4 C3 C29 116.4(6) . . ?
C14 C4 C9 119.6(6) . . ?
C14 C4 H4 120.2 . . ?
C9 C4 H4 120.2 . . ?
C6 C5 C36 114.8(7) . . ?
C6 C5 C16 124.6(7) . . ?
C36 C5 C16 120.3(7) . . ?
C5 C6 C27 123.0(8) . . ?
C5 C6 H6 118.5 . . ?
C27 C6 H6 118.5 . . ?
C35 C7 C32 113.7(8) . . ?
C35 C7 C25 121.9(8) . . ?
C32 C7 C25 124.4(8) . . ?
N3 C8 C37 123.5(7) . . ?
N3 C8 H8 118.3 . . ?
C37 C8 H8 118.3 . . ?
C4 C9 C2 119.7(6) . . ?
C4 C9 C42 121.5(6) . 1_655 ?
C2 C9 C42 118.8(6) . 1_655 ?
C19 C10 C18 121.8(6) . . ?
C19 C10 H10 119.1 . . ?
C18 C10 H10 119.1 . . ?
O12 C11 N2 122.1(8) . . ?
O12 C11 C13 121.1(8) . . ?
N2 C11 C13 116.7(7) . . ?
N1 C12 C34 125.5(8) . . ?
N1 C12 H12 117.2 . . ?
C34 C12 H12 117.2 . . ?
C27 C13 C38 116.9(7) . . ?
C27 C13 C11 124.0(7) . . ?
C38 C13 C11 119.1(7) . . ?
C21 C14 C4 120.3(6) . . ?
C21 C14 C26 119.1(6) . . ?
C4 C14 C26 120.6(6) . . ?
O13 C15 O14 125.8(6) . . ?
O13 C15 C22 118.3(6) . . ?
O14 C15 C22 116.0(6) . . ?
C40 C16 C31 112.9(8) . . ?
C40 C16 C5 124.0(8) . . ?
C31 C16 C5 123.1(8) . . ?
N1 C17 C39 125.4(7) . . ?
N1 C17 H17 117.3 . . ?
C39 C17 H17 117.3 . . ?
C10 C18 C33 117.5(7) . . ?
C10 C18 C41 119.7(7) . . ?
C33 C18 C41 122.7(8) . . ?
C10 C19 C23 119.0(6) . . ?
C10 C19 C1 120.8(5) . . ?
C23 C19 C1 120.1(6) . . ?
C34 C20 N2 119.3(6) . . ?
C34 C20 C39 116.4(7) . . ?
N2 C20 C39 124.2(7) . . ?
C14 C21 C22 121.2(6) . . ?
C14 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C2 C22 C21 118.6(6) . . ?
C2 C22 C15 121.9(6) . . ?
C21 C22 C15 119.5(5) . . ?
C29 C23 C19 120.1(6) . . ?
C29 C23 H23 119.9 . . ?
C19 C23 H23 119.9 . . ?
C37 C24 C30 117.4(7) . . ?
C37 C24 N4 117.8(7) . . ?
C30 C24 N4 124.8(7) . . ?
O11 C25 N4 124.2(7) . . ?
O11 C25 C7 121.8(7) . . ?
N4 C25 C7 114.0(7) . . ?
O7 C26 O8 121.3(7) . . ?
O7 C26 C14 120.4(6) . . ?
O8 C26 C14 118.3(7) . . ?
C13 C27 C6 120.1(8) . . ?
C13 C27 H27 120.0 . . ?
C6 C27 H27 120.0 . . ?
N3 C28 C30 124.7(7) . . ?
N3 C28 H28 117.7 . . ?
C30 C28 H28 117.7 . . ?
C33 C29 C23 119.8(6) . . ?
C33 C29 C3 119.7(6) . . ?
C23 C29 C3 120.5(6) . . ?
C28 C30 C24 118.4(7) . . ?
C28 C30 H30 120.8 . . ?
C24 C30 H30 120.8 . . ?
C35 C31 C16 122.2(9) 3_664 . ?
C35 C31 H31 118.9 3_664 . ?
C16 C31 H31 118.9 . . ?
C7 C32 C40 121.4(9) . 3_664 ?
C7 C32 H32 119.3 . . ?
C40 C32 H32 119.3 3_664 . ?
C29 C33 C18 121.5(7) . . ?
C29 C33 H33 119.3 . . ?
C18 C33 H33 119.3 . . ?
C20 C34 C12 119.8(7) . . ?
C20 C34 H34 120.1 . . ?
C12 C34 H34 120.1 . . ?
C7 C35 C31 124.5(10) . 3_664 ?
C7 C35 H35 117.8 . . ?
C31 C35 H35 117.8 3_664 . ?
C38 C36 C5 122.8(8) . . ?
C38 C36 H36 118.6 . . ?
C5 C36 H36 118.6 . . ?
C24 C37 C8 120.2(7) . . ?
C24 C37 H37 119.9 . . ?
C8 C37 H37 119.9 . . ?
C36 C38 C13 122.0(8) . . ?
C36 C38 H38 119.0 . . ?
C13 C38 H38 119.0 . . ?
C17 C39 C20 117.2(7) . . ?
C17 C39 H39 121.4 . . ?
C20 C39 H39 121.4 . . ?
C16 C40 C32 125.2(9) . 3_664 ?
C16 C40 H40 117.4 . . ?
C32 C40 H40 117.4 3_664 . ?
O9 C41 O10 112.8(12) . . ?
O9 C41 C18 130.6(10) . . ?
O10 C41 C18 106.4(11) . . ?
O9 C41 O10' 112.5(14) . . ?
O10 C41 O10' 57.8(12) . . ?
C18 C41 O10' 113.4(12) . . ?
O5 C42 O6 123.7(6) . . ?
O5 C42 C9 117.6(6) . 1_455 ?
O6 C42 C9 118.7(6) . 1_455 ?
O13 Cd1 O4 90.83(18) 4_566 1_655 ?
O13 Cd1 N3 160.7(2) 4_566 . ?
O4 Cd1 N3 93.61(18) 1_655 . ?
O13 Cd1 O6 80.89(18) 4_566 . ?
O4 Cd1 O6 131.58(17) 1_655 . ?
N3 Cd1 O6 82.11(18) . . ?
O13 Cd1 O2 97.60(17) 4_566 . ?
O4 Cd1 O2 139.44(17) 1_655 . ?
N3 Cd1 O2 91.21(18) . . ?
O6 Cd1 O2 88.98(16) . . ?
O13 Cd1 O1 101.28(19) 4_566 . ?
O4 Cd1 O1 85.40(16) 1_655 . ?
N3 Cd1 O1 97.82(19) . . ?
O6 Cd1 O1 143.01(15) . . ?
O2 Cd1 O1 54.05(15) . . ?
O13 Cd1 C1 101.32(19) 4_566 . ?
O4 Cd1 C1 112.48(19) 1_655 . ?
N3 Cd1 C1 94.3(2) . . ?
O6 Cd1 C1 115.93(17) . . ?
O2 Cd1 C1 26.96(16) . . ?
O1 Cd1 C1 27.11(16) . . ?
O14 Cd2 O3 83.74(19) 4_566 1_655 ?
O14 Cd2 N1 166.2(2) 4_566 . ?
O3 Cd2 N1 89.41(19) 1_655 . ?
O14 Cd2 O8 93.9(2) 4_566 . ?
O3 Cd2 O8 134.67(17) 1_655 . ?
N1 Cd2 O8 99.4(2) . . ?
O14 Cd2 O5 86.46(19) 4_566 . ?
O3 Cd2 O5 142.44(16) 1_655 . ?
N1 Cd2 O5 91.81(18) . . ?
O8 Cd2 O5 82.05(18) . . ?
O14 Cd2 O7 100.5(2) 4_566 . ?
O3 Cd2 O7 82.64(16) 1_655 . ?
N1 Cd2 O7 90.4(2) . . ?
O8 Cd2 O7 53.17(17) . . ?
O5 Cd2 O7 134.87(17) . . ?
C12 N1 C17 115.5(7) . . ?
C12 N1 Cd2 124.9(5) . . ?
C17 N1 Cd2 119.3(4) . . ?
C11 N2 C20 126.9(6) . . ?
C11 N2 H2A 116.5 . . ?
C20 N2 H2A 116.5 . . ?
C8 N3 C28 115.8(6) . . ?
C8 N3 Cd1 117.2(5) . . ?
C28 N3 Cd1 126.3(4) . . ?
C25 N4 C24 127.2(6) . . ?
C25 N4 H4A 116.4 . . ?
C24 N4 H4A 116.4 . . ?
C1 O1 Cd1 91.1(4) . . ?
C1 O2 Cd1 93.6(3) . . ?
C3 O3 Cd2 141.0(5) . 1_455 ?
C3 O4 Cd1 108.0(4) . 1_455 ?
C42 O5 Cd2 99.5(4) . . ?
C42 O6 Cd1 143.2(4) . . ?
C26 O7 Cd2 89.5(4) . . ?
C26 O8 Cd2 96.0(4) . . ?
C15 O13 Cd1 127.3(4) . 4_665 ?
C15 O14 Cd2 131.6(4) . 4_665 ?

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
C36 C5 C6 C27 7.5(15) . . . . ?
C16 C5 C6 C27 -178.5(9) . . . . ?
C14 C4 C9 C2 1.1(11) . . . . ?
C14 C4 C9 C42 -179.7(7) . . . 1_655 ?
C22 C2 C9 C4 -1.3(11) . . . . ?
C22 C2 C9 C42 179.4(6) . . . 1_655 ?
O12 C11 C13 C27 -151.8(10) . . . . ?
N2 C11 C13 C27 28.8(13) . . . . ?
O12 C11 C13 C38 24.2(14) . . . . ?
N2 C11 C13 C38 -155.3(9) . . . . ?
C9 C4 C14 C21 0.0(11) . . . . ?
C9 C4 C14 C26 180.0(7) . . . . ?
C6 C5 C16 C40 -175.2(12) . . . . ?
C36 C5 C16 C40 -1.5(16) . . . . ?
C6 C5 C16 C31 1.6(16) . . . . ?
C36 C5 C16 C31 175.2(12) . . . . ?
C19 C10 C18 C33 2.2(16) . . . . ?
C19 C10 C18 C41 -175.2(12) . . . . ?
C18 C10 C19 C23 2.3(13) . . . . ?
C18 C10 C19 C1 179.6(9) . . . . ?
O2 C1 C19 C10 -170.6(7) . . . . ?
O1 C1 C19 C10 7.5(11) . . . . ?
Cd1 C1 C19 C10 -87(6) . . . . ?
O2 C1 C19 C23 6.7(11) . . . . ?
O1 C1 C19 C23 -175.3(7) . . . . ?
Cd1 C1 C19 C23 90(6) . . . . ?
C4 C14 C21 C22 -0.9(12) . . . . ?
C26 C14 C21 C22 179.1(7) . . . . ?
C9 C2 C22 C21 0.5(10) . . . . ?
C9 C2 C22 C15 -179.0(7) . . . . ?
C14 C21 C22 C2 0.6(11) . . . . ?
C14 C21 C22 C15 -179.9(7) . . . . ?
O13 C15 C22 C2 158.1(7) . . . . ?
O14 C15 C22 C2 -21.0(10) . . . . ?
O13 C15 C22 C21 -21.3(10) . . . . ?
O14 C15 C22 C21 159.5(7) . . . . ?
C10 C19 C23 C29 -4.0(11) . . . . ?
C1 C19 C23 C29 178.7(7) . . . . ?
C35 C7 C25 O11 9.0(17) . . . . ?
C32 C7 C25 O11 -171.8(12) . . . . ?
C35 C7 C25 N4 -172.9(12) . . . . ?
C32 C7 C25 N4 6.3(15) . . . . ?
C21 C14 C26 O7 -175.7(8) . . . . ?
C4 C14 C26 O7 4.3(11) . . . . ?
C21 C14 C26 O8 3.9(11) . . . . ?
C4 C14 C26 O8 -176.2(7) . . . . ?
C38 C13 C27 C6 -1.2(15) . . . . ?
C11 C13 C27 C6 174.9(9) . . . . ?
C5 C6 C27 C13 -3.9(16) . . . . ?
C19 C23 C29 C33 1.0(12) . . . . ?
C19 C23 C29 C3 -178.8(7) . . . . ?
O3 C3 C29 C33 156.7(8) . . . . ?
O4 C3 C29 C33 -21.6(12) . . . . ?
O3 C3 C29 C23 -23.4(11) . . . . ?
O4 C3 C29 C23 158.3(7) . . . . ?
N3 C28 C30 C24 0.5(12) . . . . ?
C37 C24 C30 C28 1.0(12) . . . . ?
N4 C24 C30 C28 179.6(7) . . . . ?
C40 C16 C31 C35 -5(2) . . . 3_664 ?
C5 C16 C31 C35 177.7(14) . . . 3_664 ?
C35 C7 C32 C40 0(2) . . . 3_664 ?
C25 C7 C32 C40 -179.3(12) . . . 3_664 ?
C23 C29 C33 C18 3.7(16) . . . . ?
C3 C29 C33 C18 -176.5(9) . . . . ?
C10 C18 C33 C29 -5.3(17) . . . . ?
C41 C18 C33 C29 172.0(12) . . . . ?
N2 C20 C34 C12 179.8(9) . . . . ?
C39 C20 C34 C12 -2.0(14) . . . . ?
N1 C12 C34 C20 3.5(17) . . . . ?
C32 C7 C35 C31 2(2) . . . 3_664 ?
C25 C7 C35 C31 -178.6(15) . . . 3_664 ?
C6 C5 C36 C38 -6.7(17) . . . . ?
C16 C5 C36 C38 179.1(11) . . . . ?
C30 C24 C37 C8 -2.5(14) . . . . ?
N4 C24 C37 C8 178.7(9) . . . . ?
N3 C8 C37 C24 2.9(16) . . . . ?
C5 C36 C38 C13 2(2) . . . . ?
C27 C13 C38 C36 2.0(17) . . . . ?
C11 C13 C38 C36 -174.3(11) . . . . ?
N1 C17 C39 C20 -1.5(13) . . . . ?
C34 C20 C39 C17 1.1(12) . . . . ?
N2 C20 C39 C17 179.2(8) . . . . ?
C31 C16 C40 C32 3(2) . . . 3_664 ?
C5 C16 C40 C32 -179.6(13) . . . 3_664 ?
C10 C18 C41 O9 9(3) . . . . ?
C33 C18 C41 O9 -168.5(16) . . . . ?
C10 C18 C41 O10 -133.0(11) . . . . ?
C33 C18 C41 O10 49.8(17) . . . . ?
C10 C18 C41 O10' 165.5(18) . . . . ?
C33 C18 C41 O10' -12(3) . . . . ?
O2 C1 Cd1 O13 -84.5(4) . . . 4_566 ?
O1 C1 Cd1 O13 92.7(4) . . . 4_566 ?
C19 C1 Cd1 O13 -171(6) . . . 4_566 ?
O2 C1 Cd1 O4 179.9(4) . . . 1_655 ?
O1 C1 Cd1 O4 -3.0(5) . . . 1_655 ?
C19 C1 Cd1 O4 94(6) . . . 1_655 ?
O2 C1 Cd1 N3 84.1(4) . . . . ?
O1 C1 Cd1 N3 -98.7(4) . . . . ?
C19 C1 Cd1 N3 -2(6) . . . . ?
O2 C1 Cd1 O6 0.8(5) . . . . ?
O1 C1 Cd1 O6 178.0(4) . . . . ?
C19 C1 Cd1 O6 -85(6) . . . . ?
O1 C1 Cd1 O2 177.2(7) . . . . ?
C19 C1 Cd1 O2 -86(6) . . . . ?
O2 C1 Cd1 O1 -177.2(7) . . . . ?
C19 C1 Cd1 O1 97(6) . . . . ?
C34 C12 N1 C17 -3.6(14) . . . . ?
C34 C12 N1 Cd2 -177.2(8) . . . . ?
C39 C17 N1 C12 2.6(13) . . . . ?
C39 C17 N1 Cd2 176.5(7) . . . . ?
O14 Cd2 N1 C12 -97.7(11) 4_566 . . . ?
O3 Cd2 N1 C12 -157.7(7) 1_655 . . . ?
O8 Cd2 N1 C12 67.0(7) . . . . ?
O5 Cd2 N1 C12 -15.2(7) . . . . ?
O7 Cd2 N1 C12 119.7(7) . . . . ?
O14 Cd2 N1 C17 88.9(9) 4_566 . . . ?
O3 Cd2 N1 C17 29.0(6) 1_655 . . . ?
O8 Cd2 N1 C17 -106.4(6) . . . . ?
O5 Cd2 N1 C17 171.4(6) . . . . ?
O7 Cd2 N1 C17 -53.7(6) . . . . ?
O12 C11 N2 C20 3.0(14) . . . . ?
C13 C11 N2 C20 -177.6(7) . . . . ?
C34 C20 N2 C11 -177.7(8) . . . . ?
C39 C20 N2 C11 4.3(13) . . . . ?
C37 C8 N3 C28 -1.4(13) . . . . ?
C37 C8 N3 Cd1 -172.0(8) . . . . ?
C30 C28 N3 C8 -0.3(11) . . . . ?
C30 C28 N3 Cd1 169.4(6) . . . . ?
O13 Cd1 N3 C8 65.9(8) 4_566 . . . ?
O4 Cd1 N3 C8 168.8(6) 1_655 . . . ?
O6 Cd1 N3 C8 37.4(6) . . . . ?
O2 Cd1 N3 C8 -51.4(6) . . . . ?
O1 Cd1 N3 C8 -105.3(6) . . . . ?
C1 Cd1 N3 C8 -78.3(6) . . . . ?
O13 Cd1 N3 C28 -103.6(7) 4_566 . . . ?
O4 Cd1 N3 C28 -0.7(6) 1_655 . . . ?
O6 Cd1 N3 C28 -132.2(6) . . . . ?
O2 Cd1 N3 C28 139.0(6) . . . . ?
O1 Cd1 N3 C28 85.2(6) . . . . ?
C1 Cd1 N3 C28 112.2(6) . . . . ?
O11 C25 N4 C24 0.7(14) . . . . ?
C7 C25 N4 C24 -177.3(7) . . . . ?
C37 C24 N4 C25 -169.4(9) . . . . ?
C30 C24 N4 C25 12.0(13) . . . . ?
O2 C1 O1 Cd1 2.9(7) . . . . ?
C19 C1 O1 Cd1 -175.2(6) . . . . ?
O13 Cd1 O1 C1 -92.8(4) 4_566 . . . ?
O4 Cd1 O1 C1 177.2(4) 1_655 . . . ?
N3 Cd1 O1 C1 84.2(4) . . . . ?
O6 Cd1 O1 C1 -3.1(5) . . . . ?
O2 Cd1 O1 C1 -1.6(4) . . . . ?
O1 C1 O2 Cd1 -2.9(7) . . . . ?
C19 C1 O2 Cd1 175.1(6) . . . . ?
O13 Cd1 O2 C1 100.1(4) 4_566 . . . ?
O4 Cd1 O2 C1 -0.2(6) 1_655 . . . ?
N3 Cd1 O2 C1 -97.2(4) . . . . ?
O6 Cd1 O2 C1 -179.3(4) . . . . ?
O1 Cd1 O2 C1 1.6(4) . . . . ?
O4 C3 O3 Cd2 -69.5(10) . . . 1_455 ?
C29 C3 O3 Cd2 112.3(7) . . . 1_455 ?
O3 C3 O4 Cd1 1.9(9) . . . 1_455 ?
C29 C3 O4 Cd1 -179.9(5) . . . 1_455 ?
O6 C42 O5 Cd2 5.4(8) . . . . ?
C9 C42 O5 Cd2 -176.6(5) 1_455 . . . ?
O14 Cd2 O5 C42 87.7(5) 4_566 . . . ?
O3 Cd2 O5 C42 12.7(6) 1_655 . . . ?
N1 Cd2 O5 C42 -78.7(5) . . . . ?
O8 Cd2 O5 C42 -177.9(5) . . . . ?
O7 Cd2 O5 C42 -171.1(4) . . . . ?
O5 C42 O6 Cd1 -88.1(10) . . . . ?
C9 C42 O6 Cd1 93.9(8) 1_455 . . . ?
O13 Cd1 O6 C42 4.9(7) 4_566 . . . ?
O4 Cd1 O6 C42 87.9(7) 1_655 . . . ?
N3 Cd1 O6 C42 175.7(7) . . . . ?
O2 Cd1 O6 C42 -93.0(7) . . . . ?
O1 Cd1 O6 C42 -91.8(7) . . . . ?
C1 Cd1 O6 C42 -93.3(7) . . . . ?
O8 C26 O7 Cd2 0.1(8) . . . . ?
C14 C26 O7 Cd2 179.6(6) . . . . ?
O14 Cd2 O7 C26 87.0(5) 4_566 . . . ?
O3 Cd2 O7 C26 169.2(5) 1_655 . . . ?
N1 Cd2 O7 C26 -101.4(5) . . . . ?
O8 Cd2 O7 C26 0.0(5) . . . . ?
O5 Cd2 O7 C26 -8.5(6) . . . . ?
O7 C26 O8 Cd2 -0.1(9) . . . . ?
C14 C26 O8 Cd2 -179.6(6) . . . . ?
O14 Cd2 O8 C26 -100.1(5) 4_566 . . . ?
O3 Cd2 O8 C26 -15.0(6) 1_655 . . . ?
N1 Cd2 O8 C26 83.5(5) . . . . ?
O5 Cd2 O8 C26 174.0(5) . . . . ?
O7 Cd2 O8 C26 0.0(4) . . . . ?
O14 C15 O13 Cd1 9.1(10) . . . 4_665 ?
C22 C15 O13 Cd1 -170.0(4) . . . 4_665 ?
O13 C15 O14 Cd2 32.7(11) . . . 4_665 ?
C22 C15 O14 Cd2 -148.2(5) . . . 4_665 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.114
