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

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

data_x
_database_code_depnum_ccdc_archive 'CCDC 1006546'
_audit_update_record             
;
2014-11-06 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

#================================================================  
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 N4 O2'
_chemical_formula_weight         346.38

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'

_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                   17.335(4)
_cell_length_b                   13.207(3)
_cell_length_c                   7.7439(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.11(3)
_cell_angle_gamma                90.00
_cell_volume                     1768.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4029
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_T_max  0.7846
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX 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            16959
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4029
_reflns_number_gt                2199
_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    SHELXP-97
_computing_publication_material  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)+(0.1000P)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         4029
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.008

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 -0.10436(17) 1.50169(19) 0.0794(4) 0.0681(9) Uani 1 1 d . . .
H1A H -0.1328 1.5635 0.0888 0.102 Uiso 1 1 calc R . .
H1B H -0.0911 1.4929 -0.0379 0.102 Uiso 1 1 calc R . .
H1C H -0.0579 1.5046 0.1547 0.102 Uiso 1 1 calc R . .
C2 C -0.11902(13) 1.32425(18) 0.1221(3) 0.0411(6) Uani 1 1 d . . .
C3 C -0.16628(14) 1.24396(19) 0.1636(3) 0.0485(6) Uani 1 1 d . . .
H3A H -0.2159 1.2550 0.1977 0.058 Uiso 1 1 calc R . .
C4 C -0.13689(14) 1.14772(19) 0.1522(3) 0.0478(6) Uani 1 1 d . . .
H4A H -0.1667 1.0921 0.1787 0.057 Uiso 1 1 calc R . .
C5 C -0.06250(13) 1.13403(18) 0.1009(3) 0.0445(6) Uani 1 1 d . . .
H5A H -0.0420 1.0694 0.0905 0.053 Uiso 1 1 calc R . .
C6 C -0.01969(13) 1.21863(16) 0.0658(3) 0.0377(5) Uani 1 1 d . . .
C7 C 0.06080(13) 1.21405(17) 0.0212(3) 0.0410(6) Uani 1 1 d . . .
H7A H 0.0858 1.2744 -0.0012 0.049 Uiso 1 1 calc R . .
C8 C 0.17731(12) 1.13662(16) -0.0274(3) 0.0361(5) Uani 1 1 d . . .
C9 C 0.20634(14) 1.20858(17) -0.1372(3) 0.0409(6) Uani 1 1 d . . .
H9A H 0.1734 1.2563 -0.1913 0.049 Uiso 1 1 calc R . .
C10 C 0.28408(14) 1.20906(17) -0.1655(3) 0.0432(6) Uani 1 1 d . . .
H10A H 0.3033 1.2575 -0.2384 0.052 Uiso 1 1 calc R . .
C11 C 0.33379(13) 1.13811(16) -0.0864(3) 0.0385(5) Uani 1 1 d . . .
H11A H 0.3863 1.1399 -0.1043 0.046 Uiso 1 1 calc R . .
C12 C 0.30517(12) 1.06439(15) 0.0193(3) 0.0335(5) Uani 1 1 d . . .
C13 C 0.22674(12) 1.06324(15) 0.0483(3) 0.0354(5) Uani 1 1 d . . .
H13A H 0.2073 1.0135 0.1183 0.042 Uiso 1 1 calc R . .
C14 C 0.34080(13) 0.90016(17) 0.0966(3) 0.0377(5) Uani 1 1 d . . .
H14A H 0.2929 0.8806 0.0454 0.045 Uiso 1 1 calc R . .
C15 C 0.39293(12) 0.82200(16) 0.1728(3) 0.0353(5) Uani 1 1 d . . .
C16 C 0.46176(13) 0.84499(17) 0.2660(3) 0.0400(5) Uani 1 1 d . . .
H16A H 0.4763 0.9119 0.2872 0.048 Uiso 1 1 calc R . .
C17 C 0.50845(14) 0.76570(18) 0.3268(3) 0.0445(6) Uani 1 1 d . . .
H17A H 0.5549 0.7788 0.3904 0.053 Uiso 1 1 calc R . .
C18 C 0.48588(14) 0.66781(19) 0.2927(3) 0.0452(6) Uani 1 1 d . . .
H18A H 0.5167 0.6136 0.3314 0.054 Uiso 1 1 calc R . .
C19 C 0.41542(13) 0.65202(16) 0.1982(3) 0.0404(5) Uani 1 1 d . . .
C20 C 0.32221(17) 0.5365(2) 0.0708(4) 0.0588(8) Uani 1 1 d . . .
H20A H 0.3142 0.4650 0.0574 0.088 Uiso 1 1 calc R . .
H20B H 0.3227 0.5676 -0.0412 0.088 Uiso 1 1 calc R . .
H20C H 0.2812 0.5651 0.1321 0.088 Uiso 1 1 calc R . .
O1 O -0.15083(10) 1.41817(12) 0.1281(3) 0.0571(5) Uani 1 1 d . . .
O2 O 0.39487(11) 0.55441(11) 0.1668(2) 0.0547(5) Uani 1 1 d . . .
N1 N -0.04753(11) 1.31442(14) 0.0763(3) 0.0409(5) Uani 1 1 d . . .
N2 N 0.09833(11) 1.13168(14) 0.0115(3) 0.0416(5) Uani 1 1 d . . .
N3 N 0.35865(10) 0.99369(14) 0.0979(2) 0.0369(5) Uani 1 1 d . . .
N4 N 0.36840(11) 0.72560(13) 0.1418(2) 0.0382(5) Uani 1 1 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
C1 O1 1.432(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.320(3) . ?
C2 O1 1.360(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.374(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.379(3) . ?
C5 H5A 0.9300 . ?
C6 N1 1.358(3) . ?
C6 C7 1.463(3) . ?
C7 N2 1.272(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.393(3) . ?
C8 C13 1.395(3) . ?
C8 N2 1.424(3) . ?
C9 C10 1.381(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.394(3) . ?
C12 N3 1.421(3) . ?
C13 H13A 0.9300 . ?
C14 N3 1.273(3) . ?
C14 C15 1.468(3) . ?
C14 H14A 0.9300 . ?
C15 N4 1.358(3) . ?
C15 C16 1.383(3) . ?
C16 C17 1.385(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.371(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.394(3) . ?
C18 H18A 0.9300 . ?
C19 N4 1.322(3) . ?
C19 O2 1.355(3) . ?
C20 O2 1.435(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 O1 119.3(2) . . ?
N1 C2 C3 124.5(2) . . ?
O1 C2 C3 116.1(2) . . ?
C2 C3 C4 117.6(2) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
N1 C6 C5 123.0(2) . . ?
N1 C6 C7 113.7(2) . . ?
C5 C6 C7 123.3(2) . . ?
N2 C7 C6 123.3(2) . . ?
N2 C7 H7A 118.3 . . ?
C6 C7 H7A 118.3 . . ?
C9 C8 C13 119.5(2) . . ?
C9 C8 N2 123.7(2) . . ?
C13 C8 N2 116.7(2) . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 119.81(19) . . ?
C11 C12 N3 117.65(19) . . ?
C13 C12 N3 122.5(2) . . ?
C8 C13 C12 120.1(2) . . ?
C8 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
N3 C14 C15 122.5(2) . . ?
N3 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
N4 C15 C16 123.07(19) . . ?
N4 C15 C14 114.34(19) . . ?
C16 C15 C14 122.6(2) . . ?
C15 C16 C17 118.2(2) . . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.9 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 118.0(2) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
N4 C19 O2 119.5(2) . . ?
N4 C19 C18 124.0(2) . . ?
O2 C19 C18 116.5(2) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 O1 C1 117.2(2) . . ?
C19 O2 C20 117.34(18) . . ?
C2 N1 C6 116.9(2) . . ?
C7 N2 C8 118.5(2) . . ?
C14 N3 C12 118.89(18) . . ?
C19 N4 C15 116.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_m
_database_code_depnum_ccdc_archive 'CCDC 1006547'
_audit_update_record             
;
2014-11-06 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

#================================================================ 
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 Cd2 N12 O18'
_chemical_formula_weight         1201.66

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   8.8510(18)
_cell_length_b                   11.372(2)
_cell_length_c                   12.324(3)
_cell_angle_alpha                90.55(3)
_cell_angle_beta                 100.25(3)
_cell_angle_gamma                108.59(3)
_cell_volume                     1154.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11392
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_T_max  0.8158
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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            11392
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5242
_reflns_number_gt                4596
_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, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0679P)²+16.1444P] 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         5242
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2210
_refine_ls_wR_factor_gt          0.2108
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_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 0.51016(7) 0.21388(5) 0.25652(5) 0.0364(2) Uani 1 1 d . . .
O1 O 0.6601(9) 0.4511(6) 0.1278(6) 0.0574(17) Uani 1 1 d . . .
O2 O 0.8457(8) -0.2694(6) 0.8399(7) 0.0562(18) Uani 1 1 d . . .
O3 O 0.7817(8) 0.3009(6) 0.3554(6) 0.0555(17) Uani 1 1 d . . .
H3C H 0.7960 0.2575 0.4209 0.083 Uiso 1 1 d R . .
H3D H 0.8034 0.3872 0.3757 0.083 Uiso 1 1 d R . .
O4 O 0.6379(9) 0.1648(8) 0.1267(5) 0.0552(18) Uani 1 1 d . . .
O5 O 0.6133(15) 0.1681(11) -0.0479(7) 0.098(3) Uani 1 1 d . . .
O6 O 0.4314(9) 0.2024(8) 0.0350(6) 0.064(2) Uani 1 1 d . . .
O7 O 0.1054(11) 0.7275(10) 0.4274(8) 0.091(3) Uani 1 1 d . . .
O8 O -0.1055(13) 0.5753(10) 0.4248(11) 0.108(4) Uani 1 1 d . . .
O9 O 0.017(2) 0.6038(18) 0.2903(11) 0.176(8) Uani 1 1 d . . .
N1 N 0.4099(9) 0.2664(6) 0.4175(5) 0.0359(14) Uani 1 1 d . . .
N2 N 0.5175(9) 0.4242(6) 0.2638(7) 0.0474(19) Uani 1 1 d . . .
N3 N 0.5395(8) -0.0061(6) 0.6937(5) 0.0320(13) Uani 1 1 d . . .
N4 N 0.7753(8) -0.1016(6) 0.7935(6) 0.0367(14) Uani 1 1 d . . .
N5 N 0.5597(10) 0.1762(8) 0.0354(6) 0.0476(18) Uani 1 1 d . . .
N6 N 0.0023(13) 0.6327(10) 0.3813(10) 0.070(3) Uani 1 1 d . . .
C1 C 0.4709(10) 0.1311(7) 0.5526(7) 0.0356(16) Uani 1 1 d . . .
H1A H 0.5743 0.1522 0.5360 0.043 Uiso 1 1 calc R . .
C2 C 0.3584(10) 0.1828(7) 0.4987(6) 0.0346(16) Uani 1 1 d . . .
C3 C 0.2031(11) 0.1520(9) 0.5238(7) 0.047(2) Uani 1 1 d . . .
H3B H 0.1278 0.1865 0.4873 0.056 Uiso 1 1 calc R . .
C4 C 0.1639(11) 0.0704(10) 0.6027(8) 0.051(2) Uani 1 1 d . . .
H4A H 0.0615 0.0512 0.6209 0.061 Uiso 1 1 calc R . .
C5 C 0.2732(10) 0.0152(9) 0.6569(7) 0.0443(19) Uani 1 1 d . . .
H5A H 0.2433 -0.0422 0.7089 0.053 Uiso 1 1 calc R . .
C6 C 0.4267(10) 0.0471(7) 0.6322(6) 0.0342(16) Uani 1 1 d . . .
C7 C 0.3704(12) 0.3659(9) 0.4090(7) 0.046(2) Uani 1 1 d . . .
H7A H 0.3077 0.3840 0.4557 0.055 Uiso 1 1 calc R . .
C8 C 0.4255(13) 0.4496(8) 0.3250(7) 0.045(2) Uani 1 1 d . . .
C9 C 0.3978(17) 0.5657(10) 0.3212(8) 0.066(3) Uani 1 1 d . . .
H9A H 0.3380 0.5885 0.3675 0.079 Uiso 1 1 calc R . .
C10 C 0.4676(18) 0.6453(11) 0.2419(9) 0.076(4) Uani 1 1 d . . .
H10A H 0.4520 0.7222 0.2354 0.091 Uiso 1 1 calc R . .
C11 C 0.5590(17) 0.6107(10) 0.1736(9) 0.070(4) Uani 1 1 d . . .
H11A H 0.6043 0.6636 0.1223 0.084 Uiso 1 1 calc R . .
C12 C 0.5801(13) 0.4979(9) 0.1842(8) 0.053(2) Uani 1 1 d . . .
C13 C 0.7537(15) 0.5289(12) 0.0570(10) 0.077(4) Uani 1 1 d . . .
H13A H 0.8047 0.4822 0.0195 0.115 Uiso 1 1 calc R . .
H13B H 0.8354 0.5984 0.1002 0.115 Uiso 1 1 calc R . .
H13C H 0.6839 0.5586 0.0035 0.115 Uiso 1 1 calc R . .
C14 C 0.6816(10) 0.0654(8) 0.7272(7) 0.0390(17) Uani 1 1 d . . .
H14A H 0.7055 0.1496 0.7158 0.047 Uiso 1 1 calc R . .
C15 C 0.8114(10) 0.0211(8) 0.7836(7) 0.0369(17) Uani 1 1 d . . .
C16 C 0.9647(11) 0.1054(9) 0.8247(8) 0.048(2) Uani 1 1 d . . .
H16A H 0.9855 0.1904 0.8193 0.057 Uiso 1 1 calc R . .
C17 C 1.0852(11) 0.0594(10) 0.8739(8) 0.052(2) Uani 1 1 d . . .
H17A H 1.1889 0.1140 0.9016 0.063 Uiso 1 1 calc R . .
C18 C 1.0533(11) -0.0658(10) 0.8822(8) 0.048(2) Uani 1 1 d . . .
H18A H 1.1338 -0.0978 0.9143 0.058 Uiso 1 1 calc R . .
C19 C 0.8939(10) -0.1443(8) 0.8402(7) 0.0401(18) Uani 1 1 d . . .
C20 C 0.9692(13) -0.3278(11) 0.8622(13) 0.073(4) Uani 1 1 d . . .
H20A H 0.9190 -0.4161 0.8623 0.110 Uiso 1 1 calc R . .
H20B H 1.0368 -0.2960 0.9331 0.110 Uiso 1 1 calc R . .
H20C H 1.0344 -0.3101 0.8061 0.110 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.276(6) . ?
Cd1 N3 2.370(6) 2_656 ?
Cd1 N2 2.372(7) . ?
Cd1 O3 2.379(6) . ?
Cd1 N4 2.401(7) 2_656 ?
Cd1 N1 2.453(6) . ?
Cd1 O6 2.685(8) . ?
O1 C12 1.295(13) . ?
O1 C13 1.427(13) . ?
O2 C19 1.349(11) . ?
O2 C20 1.439(11) . ?
O3 H3C 0.9600 . ?
O3 H3D 0.9600 . ?
O4 N5 1.244(9) . ?
O5 N5 1.218(11) . ?
O6 N5 1.262(10) . ?
O7 N6 1.222(13) . ?
O8 N6 1.190(15) . ?
O9 N6 1.206(15) . ?
N1 C7 1.287(11) . ?
N1 C2 1.420(10) . ?
N2 C8 1.296(13) . ?
N2 C12 1.372(12) . ?
N3 C14 1.252(10) . ?
N3 C6 1.436(10) . ?
N3 Cd1 2.370(6) 2_656 ?
N4 C19 1.336(10) . ?
N4 C15 1.341(11) . ?
N4 Cd1 2.401(7) 2_656 ?
C1 C2 1.387(11) . ?
C1 C6 1.395(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.398(12) . ?
C3 C4 1.363(13) . ?
C3 H3B 0.9300 . ?
C4 C5 1.394(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.380(11) . ?
C5 H5A 0.9300 . ?
C7 C8 1.455(13) . ?
C7 H7A 0.9300 . ?
C8 C9 1.418(13) . ?
C9 C10 1.425(17) . ?
C9 H9A 0.9300 . ?
C10 C11 1.399(19) . ?
C10 H10A 0.9300 . ?
C11 C12 1.359(15) . ?
C11 H11A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.466(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.390(12) . ?
C16 C17 1.383(14) . ?
C16 H16A 0.9300 . ?
C17 C18 1.369(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.408(12) . ?
C18 H18A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
O4 Cd1 N3 86.5(2) . 2_656 ?
O4 Cd1 N2 114.3(3) . . ?
N3 Cd1 N2 159.1(3) 2_656 . ?
O4 Cd1 O3 82.1(3) . . ?
N3 Cd1 O3 98.6(2) 2_656 . ?
N2 Cd1 O3 82.9(3) . . ?
O4 Cd1 N4 108.9(3) . 2_656 ?
N3 Cd1 N4 70.6(2) 2_656 2_656 ?
N2 Cd1 N4 102.8(3) . 2_656 ?
O3 Cd1 N4 163.6(2) . 2_656 ?
O4 Cd1 N1 171.0(2) . . ?
N3 Cd1 N1 90.9(2) 2_656 . ?
N2 Cd1 N1 68.2(3) . . ?
O3 Cd1 N1 89.8(2) . . ?
N4 Cd1 N1 78.3(2) 2_656 . ?
O4 Cd1 O6 50.2(2) . . ?
N3 Cd1 O6 106.4(2) 2_656 . ?
N2 Cd1 O6 89.7(3) . . ?
O3 Cd1 O6 122.8(2) . . ?
N4 Cd1 O6 73.0(2) 2_656 . ?
N1 Cd1 O6 138.6(2) . . ?
C12 O1 C13 118.3(9) . . ?
C19 O2 C20 117.9(8) . . ?
Cd1 O3 H3C 109.5 . . ?
Cd1 O3 H3D 109.5 . . ?
H3C O3 H3D 109.5 . . ?
N5 O4 Cd1 106.4(5) . . ?
N5 O6 Cd1 86.0(5) . . ?
C7 N1 C2 120.2(7) . . ?
C7 N1 Cd1 113.3(5) . . ?
C2 N1 Cd1 124.5(5) . . ?
C8 N2 C12 124.3(8) . . ?
C8 N2 Cd1 115.2(6) . . ?
C12 N2 Cd1 118.2(7) . . ?
C14 N3 C6 116.9(7) . . ?
C14 N3 Cd1 115.1(6) . 2_656 ?
C6 N3 Cd1 128.0(5) . 2_656 ?
C19 N4 C15 118.2(7) . . ?
C19 N4 Cd1 128.0(6) . 2_656 ?
C15 N4 Cd1 113.3(5) . 2_656 ?
O5 N5 O4 119.4(9) . . ?
O5 N5 O6 123.3(9) . . ?
O4 N5 O6 117.2(8) . . ?
O8 N6 O9 123.5(15) . . ?
O8 N6 O7 120.8(13) . . ?
O9 N6 O7 115.7(15) . . ?
C2 C1 C6 119.0(7) . . ?
C2 C1 H1A 120.5 . . ?
C6 C1 H1A 120.5 . . ?
C1 C2 C3 120.8(8) . . ?
C1 C2 N1 116.3(7) . . ?
C3 C2 N1 122.9(7) . . ?
C4 C3 C2 118.9(8) . . ?
C4 C3 H3B 120.5 . . ?
C2 C3 H3B 120.5 . . ?
C3 C4 C5 121.7(9) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C6 C5 C4 118.9(8) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C1 120.7(8) . . ?
C5 C6 N3 117.7(7) . . ?
C1 C6 N3 121.6(7) . . ?
N1 C7 C8 118.8(8) . . ?
N1 C7 H7A 120.6 . . ?
C8 C7 H7A 120.6 . . ?
N2 C8 C9 120.3(9) . . ?
N2 C8 C7 119.2(8) . . ?
C9 C8 C7 119.9(9) . . ?
C8 C9 C10 115.7(11) . . ?
C8 C9 H9A 122.2 . . ?
C10 C9 H9A 122.2 . . ?
C11 C10 C9 121.7(10) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C12 C11 C10 118.2(10) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
O1 C12 C11 126.4(10) . . ?
O1 C12 N2 114.1(9) . . ?
C11 C12 N2 119.5(11) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 122.4(8) . . ?
N3 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
N4 C15 C16 122.6(8) . . ?
N4 C15 C14 117.4(7) . . ?
C16 C15 C14 120.0(8) . . ?
C17 C16 C15 118.2(9) . . ?
C17 C16 H16A 120.9 . . ?
C15 C16 H16A 120.9 . . ?
C18 C17 C16 120.6(9) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 117.4(8) . . ?
C17 C18 H18A 121.3 . . ?
C19 C18 H18A 121.3 . . ?
N4 C19 O2 112.9(7) . . ?
N4 C19 C18 122.9(8) . . ?
O2 C19 C18 124.1(8) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         6.412
_refine_diff_density_min         -6.047
_refine_diff_density_rms         0.203
####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1006548'
_audit_update_record             
;
2014-11-06 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;

#================================================================ 
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H58 Cd2 Cl4 N14 O22'
_chemical_formula_weight         1597.72

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'
Cl Cl 0.1484 0.1585 '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                   12.217(2)
_cell_length_b                   20.167(4)
_cell_length_c                   14.706(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.96(3)
_cell_angle_gamma                90.00
_cell_volume                     3360.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    32171
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5935
_exptl_absorpt_correction_T_max  0.8222
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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            32171
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7653
_reflns_number_gt                6662
_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, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1000P)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         7653
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_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 0.467443(15) 0.412347(8) 0.222314(12) 0.01910(9) Uani 1 1 d . . .
Cl1 Cl -0.13895(7) 0.28072(4) -0.29238(5) 0.03499(18) Uani 1 1 d . . .
Cl2 Cl 0.34967(7) 0.16557(3) 0.22433(5) 0.03003(16) Uani 1 1 d . . .
O1 O 0.23120(18) 0.34962(11) 0.24383(15) 0.0323(4) Uani 1 1 d . . .
O2 O 0.4790(2) 0.36269(11) 0.43304(15) 0.0350(5) Uani 1 1 d . . .
O3 O 0.63724(18) 0.47948(10) 0.26936(16) 0.0332(5) Uani 1 1 d . . .
H3A H 0.7061 0.4523 0.2980 0.050 Uiso 1 1 d R . .
H3B H 0.6341 0.5116 0.3165 0.050 Uiso 1 1 d R . .
O4 O -0.0905(8) 0.2761(3) -0.3574(6) 0.231(5) Uani 1 1 d . . .
O5 O -0.1189(5) 0.33913(17) -0.2383(3) 0.1189(19) Uani 1 1 d . . .
O6 O -0.2633(4) 0.2829(3) -0.3401(4) 0.134(2) Uani 1 1 d . . .
O7 O -0.1094(3) 0.22439(12) -0.2290(2) 0.0519(7) Uani 1 1 d . . .
O8 O 0.2727(4) 0.1193(2) 0.2433(2) 0.0972(15) Uani 1 1 d . . .
O9 O 0.4482(4) 0.1288(2) 0.2229(2) 0.0923(15) Uani 1 1 d . . .
N1 N 0.29516(19) 0.36025(11) 0.12198(16) 0.0220(4) Uani 1 1 d . . .
N2 N 0.4790(2) 0.39232(10) 0.06583(15) 0.0200(4) Uani 1 1 d . . .
N3 N 0.36922(19) 0.51663(10) 0.17004(15) 0.0195(4) Uani 1 1 d . . .
N4 N 0.4067(2) 0.45196(11) 0.34290(15) 0.0219(4) Uani 1 1 d . . .
N5 N 0.5970(2) 0.32860(12) 0.29200(19) 0.0326(5) Uani 1 1 d . . .
N6 N -0.0684(3) -0.01332(19) 0.3550(3) 0.0600(9) Uani 1 1 d . . .
N7 N 0.1329(3) 0.5653(2) 0.6010(3) 0.0670(10) Uani 1 1 d . . .
C1 C 0.1463(3) 0.3274(2) 0.2828(3) 0.0492(9) Uani 1 1 d . . .
H1A H 0.1758 0.3354 0.3522 0.074 Uiso 1 1 calc R . .
H1B H 0.1325 0.2808 0.2705 0.074 Uiso 1 1 calc R . .
H1C H 0.0737 0.3512 0.2519 0.074 Uiso 1 1 calc R . .
C2 C 0.2060(2) 0.34265(13) 0.1483(2) 0.0253(5) Uani 1 1 d . . .
C3 C 0.0978(3) 0.31946(15) 0.0804(2) 0.0328(6) Uani 1 1 d . . .
H3C H 0.0366 0.3078 0.1003 0.039 Uiso 1 1 calc R . .
C4 C 0.0854(3) 0.31462(18) -0.0151(2) 0.0409(8) Uani 1 1 d . . .
H4A H 0.0140 0.3004 -0.0617 0.049 Uiso 1 1 calc R . .
C5 C 0.1780(3) 0.33070(17) -0.0438(2) 0.0372(7) Uani 1 1 d . . .
H5B H 0.1705 0.3265 -0.1089 0.045 Uiso 1 1 calc R . .
C6 C 0.2820(2) 0.35326(13) 0.02720(19) 0.0259(5) Uani 1 1 d . . .
C7 C 0.3842(3) 0.37022(13) 0.00246(19) 0.0258(5) Uani 1 1 d . . .
H7B H 0.3792 0.3646 -0.0617 0.031 Uiso 1 1 calc R . .
C8 C 0.5760(2) 0.40715(11) 0.03714(19) 0.0198(5) Uani 1 1 d . . .
C9 C 0.5582(2) 0.43961(12) -0.05080(18) 0.0201(5) Uani 1 1 d . . .
H9B H 0.4829 0.4535 -0.0908 0.024 Uiso 1 1 calc R . .
C10 C 0.6535(2) 0.45114(12) -0.07842(17) 0.0191(5) Uani 1 1 d . . .
C11 C 0.7680(2) 0.43263(13) -0.01718(19) 0.0232(5) Uani 1 1 d . . .
H11A H 0.8320 0.4415 -0.0350 0.028 Uiso 1 1 calc R . .
C12 C 0.7839(2) 0.40068(14) 0.0710(2) 0.0261(6) Uani 1 1 d . . .
H12A H 0.8593 0.3879 0.1121 0.031 Uiso 1 1 calc R . .
C13 C 0.6889(2) 0.38769(13) 0.09830(19) 0.0232(5) Uani 1 1 d . . .
H13A H 0.7006 0.3661 0.1571 0.028 Uiso 1 1 calc R . .
C14 C 0.3266(2) 0.54121(13) 0.22902(18) 0.0231(5) Uani 1 1 d . . .
H14A H 0.2834 0.5804 0.2125 0.028 Uiso 1 1 calc R . .
C15 C 0.3444(2) 0.50883(13) 0.32307(19) 0.0241(5) Uani 1 1 d . . .
C16 C 0.2973(3) 0.53576(16) 0.3866(2) 0.0329(6) Uani 1 1 d . . .
H16A H 0.2561 0.5756 0.3722 0.039 Uiso 1 1 calc R . .
C17 C 0.3134(3) 0.50153(17) 0.4731(2) 0.0366(7) Uani 1 1 d . . .
H17A H 0.2830 0.5187 0.5175 0.044 Uiso 1 1 calc R . .
C18 C 0.3739(3) 0.44270(16) 0.4928(2) 0.0323(6) Uani 1 1 d . . .
H18A H 0.3847 0.4193 0.5500 0.039 Uiso 1 1 calc R . .
C19 C 0.4191(3) 0.41869(13) 0.4247(2) 0.0257(6) Uani 1 1 d . . .
C20 C 0.4840(4) 0.31711(17) 0.5099(2) 0.0431(8) Uani 1 1 d . . .
H20A H 0.5299 0.2790 0.5073 0.065 Uiso 1 1 calc R . .
H20B H 0.4056 0.3034 0.5013 0.065 Uiso 1 1 calc R . .
H20C H 0.5200 0.3386 0.5724 0.065 Uiso 1 1 calc R . .
C21 C 0.6997(3) 0.22607(18) 0.3932(3) 0.0462(9) Uani 1 1 d . . .
H21A H 0.7427 0.2391 0.4598 0.055 Uiso 1 1 calc R . .
H21B H 0.7532 0.2073 0.3662 0.055 Uiso 1 1 calc R . .
H21C H 0.6412 0.1937 0.3912 0.055 Uiso 1 1 calc R . .
C22 C 0.6421(3) 0.28389(15) 0.3359(2) 0.0308(6) Uani 1 1 d . . .
C23 C 0.0629(5) 0.0353(3) 0.2709(5) 0.0787(15) Uani 1 1 d . . .
H23A H 0.1432 0.0363 0.3166 0.094 Uiso 1 1 calc R . .
H23B H 0.0375 0.0796 0.2491 0.094 Uiso 1 1 calc R . .
H23C H 0.0574 0.0083 0.2156 0.094 Uiso 1 1 calc R . .
C24 C -0.0111(3) 0.00813(18) 0.3180(3) 0.0456(8) Uani 1 1 d . . .
C25 C -0.0409(5) 0.6337(3) 0.4857(4) 0.0819(16) Uani 1 1 d . . .
H25A H -0.1081 0.6051 0.4577 0.098 Uiso 1 1 calc R . .
H25B H -0.0209 0.6531 0.4343 0.098 Uiso 1 1 calc R . .
H25C H -0.0595 0.6682 0.5226 0.098 Uiso 1 1 calc R . .
C26 C 0.0586(4) 0.5954(2) 0.5502(3) 0.0486(9) Uani 1 1 d . . .
O11 O 0.2937(2) 0.19771(13) 0.13199(18) 0.0464(6) Uani 1 1 d . . .
O10 O 0.3882(3) 0.21119(14) 0.3027(2) 0.0657(9) Uani 1 1 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 N5 2.279(2) . ?
Cd1 N4 2.306(2) . ?
Cd1 N1 2.321(2) . ?
Cd1 O3 2.354(2) . ?
Cd1 N2 2.392(2) . ?
Cd1 N3 2.401(2) . ?
Cl1 O4 1.302(4) . ?
Cl1 O5 1.391(4) . ?
Cl1 O6 1.416(4) . ?
Cl1 O7 1.428(3) . ?
Cl2 O10 1.410(3) . ?
Cl2 O9 1.421(3) . ?
Cl2 O8 1.425(3) . ?
Cl2 O11 1.427(2) . ?
O1 C2 1.329(3) . ?
O1 C1 1.431(4) . ?
O2 C19 1.326(4) . ?
O2 C20 1.440(4) . ?
O3 H3A 0.9600 . ?
O3 H3B 0.9600 . ?
N1 C2 1.333(3) . ?
N1 C6 1.349(3) . ?
N2 C7 1.265(4) . ?
N2 C8 1.431(3) . ?
N3 C14 1.268(3) . ?
N3 C10 1.427(3) 3_665 ?
N4 C19 1.335(3) . ?
N4 C15 1.347(4) . ?
N5 C22 1.126(4) . ?
N6 C24 1.122(5) . ?
N7 C26 1.115(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.405(4) . ?
C3 C4 1.359(5) . ?
C3 H3C 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5B 0.9300 . ?
C6 C7 1.466(4) . ?
C7 H7B 0.9300 . ?
C8 C9 1.392(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.388(4) . ?
C9 H9B 0.9300 . ?
C10 C11 1.402(4) . ?
C10 N3 1.427(3) 3_665 ?
C11 C12 1.395(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.470(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.378(4) . ?
C16 C17 1.395(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.370(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.399(4) . ?
C18 H18A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.456(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 C24 1.437(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.453(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
N5 Cd1 N4 106.25(9) . . ?
N5 Cd1 N1 105.22(9) . . ?
N4 Cd1 N1 99.76(8) . . ?
N5 Cd1 O3 84.64(9) . . ?
N4 Cd1 O3 94.38(8) . . ?
N1 Cd1 O3 159.56(8) . . ?
N5 Cd1 N2 91.53(9) . . ?
N4 Cd1 N2 161.81(8) . . ?
N1 Cd1 N2 71.19(8) . . ?
O3 Cd1 N2 91.00(8) . . ?
N5 Cd1 N3 166.66(9) . . ?
N4 Cd1 N3 71.14(7) . . ?
N1 Cd1 N3 88.12(8) . . ?
O3 Cd1 N3 82.55(7) . . ?
N2 Cd1 N3 92.41(7) . . ?
O4 Cl1 O5 116.7(5) . . ?
O4 Cl1 O6 109.7(6) . . ?
O5 Cl1 O6 100.6(4) . . ?
O4 Cl1 O7 110.5(2) . . ?
O5 Cl1 O7 110.6(2) . . ?
O6 Cl1 O7 108.1(2) . . ?
O10 Cl2 O9 109.1(2) . . ?
O10 Cl2 O8 108.1(2) . . ?
O9 Cl2 O8 106.6(3) . . ?
O10 Cl2 O11 112.06(17) . . ?
O9 Cl2 O11 109.31(16) . . ?
O8 Cl2 O11 111.5(2) . . ?
C2 O1 C1 118.3(2) . . ?
C19 O2 C20 118.5(2) . . ?
Cd1 O3 H3A 109.4 . . ?
Cd1 O3 H3B 109.4 . . ?
H3A O3 H3B 109.5 . . ?
C2 N1 C6 118.5(2) . . ?
C2 N1 Cd1 125.53(18) . . ?
C6 N1 Cd1 115.68(17) . . ?
C7 N2 C8 119.2(2) . . ?
C7 N2 Cd1 113.67(18) . . ?
C8 N2 Cd1 127.00(17) . . ?
C14 N3 C10 118.9(2) . 3_665 ?
C14 N3 Cd1 114.05(17) . . ?
C10 N3 Cd1 126.78(16) 3_665 . ?
C19 N4 C15 119.2(2) . . ?
C19 N4 Cd1 123.90(19) . . ?
C15 N4 Cd1 116.55(16) . . ?
C22 N5 Cd1 163.8(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 N1 112.8(2) . . ?
O1 C2 C3 124.8(3) . . ?
N1 C2 C3 122.4(3) . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 H3C 121.0 . . ?
C2 C3 H3C 121.0 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 H5B 121.0 . . ?
C6 C5 H5B 121.0 . . ?
N1 C6 C5 122.3(3) . . ?
N1 C6 C7 116.6(2) . . ?
C5 C6 C7 121.0(3) . . ?
N2 C7 C6 121.9(2) . . ?
N2 C7 H7B 119.0 . . ?
C6 C7 H7B 119.0 . . ?
C9 C8 C13 120.4(2) . . ?
C9 C8 N2 120.9(2) . . ?
C13 C8 N2 118.7(2) . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9B 120.2 . . ?
C8 C9 H9B 120.2 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 N3 117.7(2) . 3_665 ?
C11 C10 N3 121.5(2) . 3_665 ?
C12 C11 C10 118.6(2) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C8 119.6(2) . . ?
C12 C13 H13A 120.2 . . ?
C8 C13 H13A 120.2 . . ?
N3 C14 C15 121.1(2) . . ?
N3 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
N4 C15 C16 122.3(2) . . ?
N4 C15 C14 117.0(2) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 H16A 121.0 . . ?
C17 C16 H16A 121.0 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 H18A 120.9 . . ?
C19 C18 H18A 120.9 . . ?
O2 C19 N4 112.6(3) . . ?
O2 C19 C18 125.4(3) . . ?
N4 C19 C18 121.9(3) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C21 179.5(4) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C23 179.6(5) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 C25 178.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.753
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.107
