# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_xk
_database_code_depnum_ccdc_archive 'CCDC 1401569'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H16 Cd O11'
_chemical_formula_weight         484.68

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   12.703
_cell_length_b                   9.444
_cell_length_c                   29.401
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3527.0
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3554
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            colerless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_T_max  0.7805
_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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20824
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         27.53
_reflns_number_total             4006
_reflns_number_gt                2879
_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)+(0.1000P)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         4006
_refine_ls_number_parameters     244
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.882
_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 0.09193(2) 0.03113(3) 0.284358(9) 0.02294(13) Uani 1 1 d . . .
O1 O -0.1828(3) 0.4412(4) -0.12376(11) 0.0539(10) Uani 1 1 d . . .
O2 O -0.0452(3) 0.4813(4) -0.07898(12) 0.0449(9) Uani 1 1 d . . .
H2 H -0.0215 0.5179 -0.1021 0.067 Uiso 1 1 calc R . .
O3 O -0.1395(2) 0.2887(3) 0.07311(9) 0.0333(7) Uani 1 1 d . . .
O4 O 0.1299(2) -0.2327(3) 0.30471(9) 0.0293(6) Uani 1 1 d . . .
O5 O 0.0365(2) -0.0901(3) 0.34730(9) 0.0313(7) Uani 1 1 d . . .
O6 O 0.0868(2) 0.1451(4) 0.21203(9) 0.0337(8) Uani 1 1 d . . .
O7 O 0.0224(3) -0.0706(3) 0.21650(9) 0.0321(7) Uani 1 1 d . . .
O8 O 0.1398(3) 0.2383(3) 0.31909(11) 0.0432(8) Uani 1 1 d . . .
H8B H 0.1939 0.2721 0.3060 0.065 Uiso 1 1 d R . .
H8C H 0.0893 0.2971 0.3171 0.065 Uiso 1 1 d R . .
O9 O 0.2683(3) 0.0017(4) 0.27412(13) 0.0466(9) Uani 1 1 d D . .
H9A H 0.2978 -0.0036 0.3000 0.070 Uiso 1 1 d RD . .
H9C H 0.2929 0.0721 0.2596 0.070 Uiso 1 1 d R . .
O10 O -0.0767(2) 0.1353(3) 0.29195(11) 0.0360(7) Uani 1 1 d . . .
H10A H -0.0898 0.1489 0.3200 0.043 Uiso 1 1 d R . .
H10B H -0.0779 0.2137 0.2778 0.054 Uiso 1 1 d R . .
O1W O 0.2312(3) 0.3520(4) 0.19409(13) 0.0566(10) Uani 1 1 d . . .
H1WB H 0.2861 0.3184 0.1816 0.085 Uiso 1 1 d R . .
H1WC H 0.2300 0.4413 0.1906 0.085 Uiso 1 1 d R . .
C1 C -0.1888(3) 0.2899(4) 0.03030(13) 0.0277(9) Uani 1 1 d . . .
C2 C -0.1405(3) 0.3574(4) -0.00497(14) 0.0271(9) Uani 1 1 d . . .
H2A H -0.0746 0.3982 -0.0010 0.033 Uiso 1 1 calc R . .
C3 C -0.1903(3) 0.3649(4) -0.04695(14) 0.0289(9) Uani 1 1 d . . .
C4 C -0.1407(4) 0.4332(5) -0.08714(15) 0.0351(10) Uani 1 1 d . . .
C5 C -0.2892(4) 0.3035(5) -0.05232(14) 0.0329(10) Uani 1 1 d . . .
H5A H -0.3230 0.3073 -0.0803 0.040 Uiso 1 1 calc R . .
C6 C -0.3365(4) 0.2375(5) -0.01626(17) 0.0409(11) Uani 1 1 d . . .
H6A H -0.4031 0.1981 -0.0198 0.049 Uiso 1 1 calc R . .
C7 C -0.2863(4) 0.2288(5) 0.02535(15) 0.0369(10) Uani 1 1 d . . .
H7A H -0.3180 0.1822 0.0496 0.044 Uiso 1 1 calc R . .
C8 C -0.0841(3) 0.1684(4) 0.08538(13) 0.0236(8) Uani 1 1 d . . .
C9 C -0.0480(3) 0.1673(4) 0.13016(12) 0.0214(8) Uani 1 1 d . . .
C10 C 0.0743(3) -0.2114(4) 0.33843(12) 0.0207(8) Uani 1 1 d . . .
C11 C 0.0067(3) 0.0484(4) 0.14583(14) 0.0239(8) Uani 1 1 d . . .
C12 C 0.0418(3) 0.0408(4) 0.19463(14) 0.0235(8) Uani 1 1 d . . .
C13 C 0.0257(4) -0.0650(4) 0.11722(14) 0.0338(10) Uani 1 1 d . . .
H13A H 0.0611 -0.1445 0.1279 0.041 Uiso 1 1 calc R . .
C14 C -0.0085(4) -0.0595(5) 0.07241(15) 0.0372(11) Uani 1 1 d . . .
H14A H 0.0073 -0.1337 0.0528 0.045 Uiso 1 1 calc R . .
C15 C -0.0661(4) 0.0556(4) 0.05652(14) 0.0302(9) Uani 1 1 d . . .
H15A H -0.0920 0.0566 0.0269 0.036 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 O9 2.278(3) . ?
Cd1 O5 2.287(3) . ?
Cd1 O8 2.289(3) . ?
Cd1 O10 2.368(3) . ?
Cd1 O7 2.384(3) . ?
Cd1 O6 2.384(3) . ?
Cd1 O4 2.607(3) . ?
Cd1 C12 2.716(4) . ?
O1 C4 1.204(5) . ?
O2 C4 1.317(6) . ?
O2 H2 0.8200 . ?
O3 C8 1.384(5) . ?
O3 C1 1.406(5) . ?
O4 C10 1.233(5) . ?
O5 C10 1.270(5) . ?
O6 C12 1.248(5) . ?
O7 C12 1.258(5) . ?
O8 H8B 0.8499 . ?
O8 H8C 0.8501 . ?
O9 H9A 0.8499 . ?
O9 H9C 0.8500 . ?
O10 H10A 0.8498 . ?
O10 H10B 0.8500 . ?
O1W H1WB 0.8498 . ?
O1W H1WC 0.8501 . ?
C1 C2 1.363(6) . ?
C1 C7 1.375(7) . ?
C2 C3 1.389(6) . ?
C2 H2A 0.9300 . ?
C3 C5 1.393(6) . ?
C3 C4 1.486(6) . ?
C5 C6 1.368(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.382(6) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C15 1.381(5) . ?
C8 C9 1.394(5) . ?
C9 C11 1.399(5) . ?
C9 C10 1.508(5) 3 ?
C10 C9 1.508(5) 3_545 ?
C11 C13 1.383(5) . ?
C11 C12 1.504(5) . ?
C13 C14 1.388(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.391(6) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?

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
O9 Cd1 O5 110.41(12) . . ?
O9 Cd1 O8 84.38(13) . . ?
O5 Cd1 O8 98.56(11) . . ?
O9 Cd1 O10 162.41(12) . . ?
O5 Cd1 O10 81.54(11) . . ?
O8 Cd1 O10 80.99(12) . . ?
O9 Cd1 O7 101.81(13) . . ?
O5 Cd1 O7 111.17(11) . . ?
O8 Cd1 O7 144.70(11) . . ?
O10 Cd1 O7 84.89(12) . . ?
O9 Cd1 O6 87.97(12) . . ?
O5 Cd1 O6 159.89(11) . . ?
O8 Cd1 O6 91.10(12) . . ?
O10 Cd1 O6 82.62(11) . . ?
O7 Cd1 O6 54.94(11) . . ?
O9 Cd1 O4 74.44(11) . . ?
O5 Cd1 O4 52.62(9) . . ?
O8 Cd1 O4 131.71(11) . . ?
O10 Cd1 O4 122.85(10) . . ?
O7 Cd1 O4 82.84(10) . . ?
O6 Cd1 O4 129.89(10) . . ?
O9 Cd1 C12 96.12(13) . . ?
O5 Cd1 C12 136.94(11) . . ?
O8 Cd1 C12 117.82(12) . . ?
O10 Cd1 C12 82.25(11) . . ?
O7 Cd1 C12 27.59(10) . . ?
O6 Cd1 C12 27.36(11) . . ?
O4 Cd1 C12 107.37(10) . . ?
C4 O2 H2 109.5 . . ?
C8 O3 C1 117.8(3) . . ?
C10 O4 Cd1 85.6(2) . . ?
C10 O5 Cd1 99.7(2) . . ?
C12 O6 Cd1 91.3(2) . . ?
C12 O7 Cd1 91.0(2) . . ?
Cd1 O8 H8B 109.4 . . ?
Cd1 O8 H8C 109.1 . . ?
H8B O8 H8C 109.5 . . ?
Cd1 O9 H9A 108.8 . . ?
Cd1 O9 H9C 109.4 . . ?
H9A O9 H9C 109.5 . . ?
Cd1 O10 H10A 109.3 . . ?
Cd1 O10 H10B 109.4 . . ?
H10A O10 H10B 109.8 . . ?
H1WB O1W H1WC 109.5 . . ?
C2 C1 C7 121.4(4) . . ?
C2 C1 O3 119.0(4) . . ?
C7 C1 O3 119.5(4) . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C5 119.4(4) . . ?
C2 C3 C4 122.4(4) . . ?
C5 C3 C4 118.2(4) . . ?
O1 C4 O2 123.4(4) . . ?
O1 C4 C3 123.3(4) . . ?
O2 C4 C3 113.3(4) . . ?
C6 C5 C3 119.8(4) . . ?
C6 C5 H5A 120.1 . . ?
C3 C5 H5A 120.1 . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C1 C7 C6 119.0(4) . . ?
C1 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C15 C8 O3 123.9(3) . . ?
C15 C8 C9 121.3(4) . . ?
O3 C8 C9 114.8(3) . . ?
C8 C9 C11 118.7(4) . . ?
C8 C9 C10 120.0(3) . 3 ?
C11 C9 C10 121.2(3) . 3 ?
O4 C10 O5 121.9(4) . . ?
O4 C10 C9 119.7(3) . 3_545 ?
O5 C10 C9 118.4(3) . 3_545 ?
C13 C11 C9 120.5(4) . . ?
C13 C11 C12 119.4(3) . . ?
C9 C11 C12 120.0(3) . . ?
O6 C12 O7 122.7(4) . . ?
O6 C12 C11 119.3(3) . . ?
O7 C12 C11 118.0(4) . . ?
O6 C12 Cd1 61.4(2) . . ?
O7 C12 Cd1 61.4(2) . . ?
C11 C12 Cd1 176.2(3) . . ?
C11 C13 C14 119.6(4) . . ?
C11 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C8 C15 C14 118.9(4) . . ?
C8 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.108
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1401570'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 Cd N4 O7'
_chemical_formula_weight         622.86

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                   7.8553(11)
_cell_length_b                   11.9933(17)
_cell_length_c                   13.9255(19)
_cell_angle_alpha                109.566(2)
_cell_angle_beta                 99.334(3)
_cell_angle_gamma                94.642(3)
_cell_volume                     1206.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1772
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colerless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_T_max  0.7942
_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         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9710
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5298
_reflns_number_gt                3960
_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)+(0.1000P)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         5298
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_restrained_S_all      0.825
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.24028(4) 0.53675(3) 0.02166(2) 0.02389(13) Uani 1 1 d . . .
O1 O 0.0035(4) 0.6317(3) 0.0705(2) 0.0266(7) Uani 1 1 d . . .
O2 O 0.0120(5) 0.7165(3) 0.2413(2) 0.0344(8) Uani 1 1 d . . .
O3 O -0.3707(5) 0.6049(3) 0.0892(3) 0.0311(8) Uani 1 1 d . . .
O4 O -0.5822(5) 0.7150(3) 0.0901(3) 0.0454(10) Uani 1 1 d . . .
O5 O 0.1681(5) 0.9233(3) 0.1699(3) 0.0350(8) Uani 1 1 d . . .
O6 O 0.1757(5) 1.1848(3) 0.6223(3) 0.0420(9) Uani 1 1 d . . .
H6 H 0.1050 1.2071 0.6595 0.063 Uiso 1 1 calc R . .
O7 O -0.0612(5) 1.1403(3) 0.4970(3) 0.0428(9) Uani 1 1 d . . .
N1 N 0.1811(6) 0.5877(3) -0.1232(3) 0.0297(9) Uani 1 1 d . . .
N2 N 0.1801(5) 0.5909(3) -0.2808(3) 0.0268(9) Uani 1 1 d . . .
N3 N 0.2895(5) 0.4660(4) 0.1525(3) 0.0282(9) Uani 1 1 d . . .
N4 N 0.2927(6) 0.4613(4) 0.3098(3) 0.0287(9) Uani 1 1 d . . .
C1 C -0.0295(6) 0.7106(4) 0.1499(3) 0.0215(9) Uani 1 1 d . . .
C2 C -0.1172(6) 0.8110(4) 0.1291(3) 0.0219(9) Uani 1 1 d . . .
C3 C -0.2983(6) 0.8070(4) 0.1023(3) 0.0246(10) Uani 1 1 d . . .
C4 C -0.4245(7) 0.7018(4) 0.0941(3) 0.0279(11) Uani 1 1 d . . .
C5 C -0.3657(7) 0.9012(4) 0.0799(4) 0.0344(12) Uani 1 1 d . . .
H5A H -0.4859 0.8983 0.0629 0.041 Uiso 1 1 calc R . .
C6 C -0.2575(7) 0.9983(5) 0.0827(4) 0.0410(14) Uani 1 1 d . . .
H6A H -0.3042 1.0590 0.0645 0.049 Uiso 1 1 calc R . .
C7 C -0.0792(8) 1.0061(4) 0.1124(4) 0.0370(12) Uani 1 1 d . . .
H7A H -0.0054 1.0725 0.1157 0.044 Uiso 1 1 calc R . .
C8 C -0.0114(6) 0.9138(4) 0.1372(3) 0.0271(10) Uani 1 1 d . . .
C9 C 0.2355(7) 0.9912(4) 0.2740(4) 0.0297(11) Uani 1 1 d . . .
C10 C 0.1318(6) 1.0352(4) 0.3449(4) 0.0272(10) Uani 1 1 d . . .
H10A H 0.0110 1.0226 0.3239 0.033 Uiso 1 1 calc R . .
C11 C 0.2109(6) 1.0994(4) 0.4491(4) 0.0294(11) Uani 1 1 d . . .
C12 C 0.0945(7) 1.1424(4) 0.5236(4) 0.0302(11) Uani 1 1 d . . .
C13 C 0.3893(7) 1.1209(5) 0.4789(4) 0.0375(12) Uani 1 1 d . . .
H13A H 0.4418 1.1649 0.5477 0.045 Uiso 1 1 calc R . .
C14 C 0.4904(7) 1.0768(5) 0.4062(4) 0.0444(14) Uani 1 1 d . . .
H14A H 0.6113 1.0913 0.4266 0.053 Uiso 1 1 calc R . .
C15 C 0.4155(7) 1.0124(5) 0.3050(5) 0.0424(13) Uani 1 1 d . . .
H15A H 0.4851 0.9828 0.2569 0.051 Uiso 1 1 calc R . .
C16 C 0.2504(6) 0.5200(4) 0.2439(4) 0.0296(11) Uani 1 1 d . . .
H16A H 0.2001 0.5898 0.2608 0.035 Uiso 1 1 calc R . .
C17 C 0.2663(6) 0.4952(4) 0.4145(3) 0.0262(10) Uani 1 1 d . . .
C18 C 0.3635(8) 0.3632(5) 0.2567(4) 0.0388(13) Uani 1 1 d . . .
H18A H 0.4053 0.3058 0.2819 0.047 Uiso 1 1 calc R . .
C19 C 0.3598(8) 0.3671(5) 0.1604(4) 0.0402(13) Uani 1 1 d . . .
H19A H 0.3990 0.3112 0.1074 0.048 Uiso 1 1 calc R . .
C20 C 0.2179(7) 0.5323(5) -0.2141(4) 0.0322(11) Uani 1 1 d . . .
H20A H 0.2646 0.4610 -0.2309 0.039 Uiso 1 1 calc R . .
C21 C 0.1130(8) 0.6906(4) -0.2265(4) 0.0425(14) Uani 1 1 d . . .
H21A H 0.0745 0.7491 -0.2513 0.051 Uiso 1 1 calc R . .
C22 C 0.1140(7) 0.6870(5) -0.1313(4) 0.0369(13) Uani 1 1 d . . .
H22A H 0.0750 0.7434 -0.0785 0.044 Uiso 1 1 calc R . .
C23 C 0.2106(6) 0.5586(4) -0.3844(3) 0.0272(10) Uani 1 1 d . . .
C24 C 0.2432(8) 0.4448(4) -0.4351(4) 0.0404(14) Uani 1 1 d . . .
H24A H 0.2459 0.3891 -0.4020 0.048 Uiso 1 1 calc R . .
C25 C 0.2721(8) 0.4135(5) -0.5358(4) 0.0365(13) Uani 1 1 d . . .
H25A H 0.2955 0.3370 -0.5699 0.044 Uiso 1 1 calc R . .
C26 C 0.2329(8) 0.6088(5) -0.5344(4) 0.0397(13) Uani 1 1 d . . .
H26A H 0.2293 0.6645 -0.5675 0.048 Uiso 1 1 calc R . .
C27 C 0.2049(8) 0.6399(5) -0.4340(4) 0.0407(14) Uani 1 1 d . . .
H27A H 0.1819 0.7165 -0.3999 0.049 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 N3 2.247(4) . ?
Cd1 O4 2.269(4) 1_655 ?
Cd1 N1 2.287(4) . ?
Cd1 O3 2.315(3) 2_565 ?
Cd1 O1 2.336(3) . ?
Cd1 O1 2.497(3) 2_565 ?
Cd1 Cd1 3.7092(9) 2_565 ?
O1 C1 1.271(5) . ?
O1 Cd1 2.497(3) 2_565 ?
O2 C1 1.238(5) . ?
O3 C4 1.252(6) . ?
O3 Cd1 2.315(3) 2_565 ?
O4 C4 1.257(6) . ?
O4 Cd1 2.269(4) 1_455 ?
O5 C9 1.391(6) . ?
O5 C8 1.393(6) . ?
O6 C12 1.323(6) . ?
O6 H6 0.8200 . ?
O7 C12 1.214(6) . ?
N1 C20 1.310(6) . ?
N1 C22 1.370(6) . ?
N2 C20 1.351(6) . ?
N2 C21 1.380(6) . ?
N2 C23 1.430(6) . ?
N3 C16 1.319(6) . ?
N3 C19 1.378(7) . ?
N4 C16 1.349(6) . ?
N4 C18 1.377(6) . ?
N4 C17 1.431(6) . ?
C1 C2 1.521(6) . ?
C2 C8 1.390(6) . ?
C2 C3 1.404(6) . ?
C3 C5 1.390(6) . ?
C3 C4 1.501(6) . ?
C5 C6 1.372(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(7) . ?
C7 H7A 0.9300 . ?
C9 C10 1.378(7) . ?
C9 C15 1.386(7) . ?
C10 C11 1.402(6) . ?
C10 H10A 0.9300 . ?
C11 C13 1.372(7) . ?
C11 C12 1.485(7) . ?
C13 C14 1.381(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.362(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C25 1.375(6) 1_556 ?
C17 C26 1.378(7) 1_556 ?
C18 C19 1.353(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.341(7) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C27 1.370(7) . ?
C23 C24 1.378(7) . ?
C24 C25 1.387(7) . ?
C24 H24A 0.9300 . ?
C25 C17 1.375(6) 1_554 ?
C25 H25A 0.9300 . ?
C26 C17 1.378(7) 1_554 ?
C26 C27 1.380(7) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?

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
N3 Cd1 O4 101.50(15) . 1_655 ?
N3 Cd1 N1 173.81(13) . . ?
O4 Cd1 N1 84.17(15) 1_655 . ?
N3 Cd1 O3 95.09(13) . 2_565 ?
O4 Cd1 O3 110.29(13) 1_655 2_565 ?
N1 Cd1 O3 80.50(13) . 2_565 ?
N3 Cd1 O1 96.60(13) . . ?
O4 Cd1 O1 90.37(12) 1_655 . ?
N1 Cd1 O1 85.75(13) . . ?
O3 Cd1 O1 153.65(12) 2_565 . ?
N3 Cd1 O1 89.18(13) . 2_565 ?
O4 Cd1 O1 166.30(12) 1_655 2_565 ?
N1 Cd1 O1 85.59(13) . 2_565 ?
O3 Cd1 O1 76.84(11) 2_565 2_565 ?
O1 Cd1 O1 79.79(11) . 2_565 ?
N3 Cd1 Cd1 93.60(10) . 2_565 ?
O4 Cd1 Cd1 131.16(9) 1_655 2_565 ?
N1 Cd1 Cd1 84.35(11) . 2_565 ?
O3 Cd1 Cd1 114.27(9) 2_565 2_565 ?
O1 Cd1 Cd1 41.50(8) . 2_565 ?
O1 Cd1 Cd1 38.30(7) 2_565 2_565 ?
C1 O1 Cd1 137.9(3) . . ?
C1 O1 Cd1 113.9(3) . 2_565 ?
Cd1 O1 Cd1 100.21(11) . 2_565 ?
C4 O3 Cd1 137.7(3) . 2_565 ?
C4 O4 Cd1 111.6(3) . 1_455 ?
C9 O5 C8 116.0(4) . . ?
C12 O6 H6 109.5 . . ?
C20 N1 C22 105.6(4) . . ?
C20 N1 Cd1 126.6(3) . . ?
C22 N1 Cd1 127.7(3) . . ?
C20 N2 C21 105.7(4) . . ?
C20 N2 C23 126.9(4) . . ?
C21 N2 C23 127.3(4) . . ?
C16 N3 C19 105.4(4) . . ?
C16 N3 Cd1 122.4(3) . . ?
C19 N3 Cd1 132.3(3) . . ?
C16 N4 C18 107.0(4) . . ?
C16 N4 C17 125.8(4) . . ?
C18 N4 C17 127.2(4) . . ?
O2 C1 O1 126.3(4) . . ?
O2 C1 C2 118.0(4) . . ?
O1 C1 C2 115.5(4) . . ?
C8 C2 C3 117.7(4) . . ?
C8 C2 C1 118.0(4) . . ?
C3 C2 C1 124.3(4) . . ?
C5 C3 C2 120.0(4) . . ?
C5 C3 C4 117.9(4) . . ?
C2 C3 C4 122.0(4) . . ?
O3 C4 O4 122.9(5) . . ?
O3 C4 C3 119.7(4) . . ?
O4 C4 C3 117.4(4) . . ?
C6 C5 C3 120.9(5) . . ?
C6 C5 H5A 119.6 . . ?
C3 C5 H5A 119.6 . . ?
C5 C6 C7 120.1(5) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 119.2(5) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C7 C8 C2 121.9(5) . . ?
C7 C8 O5 119.1(4) . . ?
C2 C8 O5 118.9(4) . . ?
C10 C9 C15 120.3(5) . . ?
C10 C9 O5 122.9(4) . . ?
C15 C9 O5 116.7(5) . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C13 C11 C10 120.2(5) . . ?
C13 C11 C12 122.4(5) . . ?
C10 C11 C12 117.4(4) . . ?
O7 C12 O6 122.6(5) . . ?
O7 C12 C11 123.4(5) . . ?
O6 C12 C11 114.0(5) . . ?
C11 C13 C14 119.7(5) . . ?
C11 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C9 119.9(5) . . ?
C14 C15 H15A 120.1 . . ?
C9 C15 H15A 120.1 . . ?
N3 C16 N4 111.5(4) . . ?
N3 C16 H16A 124.2 . . ?
N4 C16 H16A 124.2 . . ?
C25 C17 C26 119.7(4) 1_556 1_556 ?
C25 C17 N4 119.8(4) 1_556 . ?
C26 C17 N4 120.5(4) 1_556 . ?
C19 C18 N4 106.1(4) . . ?
C19 C18 H18A 127.0 . . ?
N4 C18 H18A 127.0 . . ?
C18 C19 N3 110.0(5) . . ?
C18 C19 H19A 125.0 . . ?
N3 C19 H19A 125.0 . . ?
N1 C20 N2 112.0(4) . . ?
N1 C20 H20A 124.0 . . ?
N2 C20 H20A 124.0 . . ?
C22 C21 N2 106.8(4) . . ?
C22 C21 H21A 126.6 . . ?
N2 C21 H21A 126.6 . . ?
C21 C22 N1 109.9(4) . . ?
C21 C22 H22A 125.1 . . ?
N1 C22 H22A 125.1 . . ?
C27 C23 C24 119.9(5) . . ?
C27 C23 N2 120.2(4) . . ?
C24 C23 N2 119.9(4) . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C17 C25 C24 120.3(5) 1_554 . ?
C17 C25 H25A 119.9 1_554 . ?
C24 C25 H25A 119.9 . . ?
C17 C26 C27 120.0(5) 1_554 . ?
C17 C26 H26A 120.0 1_554 . ?
C27 C26 H26A 120.0 . . ?
C23 C27 C26 120.4(5) . . ?
C23 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.117


####################################################################### 
# 
# 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 1401571'
_audit_update_record             
;
2016-01-09 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 N2 O7 Zn'
_chemical_formula_weight         470.72

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'
Zn Zn 0.2839 1.4301 '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                   6.9785(16)
_cell_length_b                   9.550(3)
_cell_length_c                   14.549(4)
_cell_angle_alpha                108.260(8)
_cell_angle_beta                 95.880(8)
_cell_angle_gamma                92.854(8)
_cell_volume                     912.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7884
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             478
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.4927
_exptl_absorpt_correction_T_max  0.7188
_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         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7884
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         26.35
_reflns_number_total             3524
_reflns_number_gt                2279
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1000P)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         3524
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_restrained_S_all      0.806
_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
Zn1 Zn 0.20185(7) 0.55705(6) 0.43829(4) 0.0244(2) Uani 1 1 d . . .
O1 O 0.2824(4) 0.3629(3) 0.3761(2) 0.0276(8) Uani 1 1 d . . .
O2 O 0.4167(5) 0.1757(4) 0.2821(3) 0.0346(8) Uani 1 1 d . . .
O3 O -0.0601(4) 0.5623(4) 0.3861(3) 0.0374(9) Uani 1 1 d . . .
O4 O 0.2792(4) 0.5821(4) 0.5765(2) 0.0320(8) Uani 1 1 d . . .
O5 O 0.1676(5) 0.3429(4) 0.1559(2) 0.0377(9) Uani 1 1 d . . .
O6 O 0.1356(6) -0.1301(5) -0.2338(3) 0.0588(12) Uani 1 1 d . . .
O7 O 0.4030(6) -0.0245(5) -0.1360(3) 0.0578(12) Uani 1 1 d . . .
H7 H 0.4526 -0.0883 -0.1762 0.087 Uiso 1 1 calc R . .
N1 N 0.3586(5) 0.7205(4) 0.4178(3) 0.0242(9) Uani 1 1 d . . .
N2 N 0.6222(5) 0.8667(4) 0.4330(3) 0.0249(9) Uani 1 1 d . . .
C1 C 0.3518(6) 0.4161(5) 0.1741(3) 0.0287(11) Uani 1 1 d . . .
C2 C 0.4655(6) 0.4064(5) 0.2551(3) 0.0226(10) Uani 1 1 d . . .
C3 C 0.6490(6) 0.4870(5) 0.2813(3) 0.0238(10) Uani 1 1 d . . .
C4 C 0.7052(7) 0.5739(5) 0.2261(4) 0.0314(12) Uani 1 1 d . . .
H4A H 0.8251 0.6283 0.2437 0.038 Uiso 1 1 calc R . .
C5 C 0.5874(7) 0.5813(6) 0.1459(4) 0.0381(13) Uani 1 1 d . . .
H5A H 0.6280 0.6398 0.1099 0.046 Uiso 1 1 calc R . .
C6 C 0.4089(7) 0.5016(5) 0.1194(3) 0.0320(11) Uani 1 1 d . . .
H6A H 0.3283 0.5055 0.0655 0.038 Uiso 1 1 calc R . .
C7 C 0.0945(7) 0.2608(5) 0.0604(3) 0.0290(11) Uani 1 1 d . . .
C8 C 0.2011(7) 0.1638(5) -0.0013(4) 0.0314(11) Uani 1 1 d . . .
H8A H 0.3311 0.1584 0.0177 0.038 Uiso 1 1 calc R . .
C9 C 0.1128(7) 0.0746(5) -0.0919(4) 0.0320(12) Uani 1 1 d . . .
C10 C -0.0797(8) 0.0867(6) -0.1198(4) 0.0410(13) Uani 1 1 d . . .
H10A H -0.1391 0.0279 -0.1808 0.049 Uiso 1 1 calc R . .
C11 C -0.1838(8) 0.1848(6) -0.0581(4) 0.0467(15) Uani 1 1 d . . .
H11A H -0.3131 0.1922 -0.0773 0.056 Uiso 1 1 calc R . .
C12 C -0.0958(7) 0.2726(6) 0.0327(4) 0.0431(14) Uani 1 1 d . . .
H12A H -0.1656 0.3393 0.0747 0.052 Uiso 1 1 calc R . .
C13 C 0.3861(6) 0.3076(5) 0.3090(3) 0.0249(10) Uani 1 1 d . . .
C14 C 0.2199(6) 0.5127(5) 0.6302(3) 0.0255(10) Uani 1 1 d . . .
C15 C 0.2141(8) -0.0374(6) -0.1616(4) 0.0423(14) Uani 1 1 d . . .
C16 C 0.5311(6) 0.7683(5) 0.4670(3) 0.0253(10) Uani 1 1 d . . .
H16A H 0.5834 0.7382 0.5184 0.030 Uiso 1 1 calc R . .
C17 C 0.3368(7) 0.7932(5) 0.3504(4) 0.0329(12) Uani 1 1 d . . .
H17A H 0.2277 0.7814 0.3053 0.039 Uiso 1 1 calc R . .
C18 C 0.4957(7) 0.8839(6) 0.3586(4) 0.0350(12) Uani 1 1 d . . .
H18A H 0.5163 0.9458 0.3217 0.042 Uiso 1 1 calc R . .
C19 C 0.8155(6) 0.9349(5) 0.4680(3) 0.0256(10) Uani 1 1 d . . .
C20 C 0.8943(7) 1.0285(6) 0.4232(4) 0.0369(13) Uani 1 1 d . . .
H20A H 0.8228 1.0469 0.3713 0.044 Uiso 1 1 calc R . .
C21 C 1.0795(7) 1.0943(5) 0.4562(4) 0.0361(13) Uani 1 1 d . . .
H21A H 1.1331 1.1584 0.4271 0.043 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
Zn1 O3 1.916(3) . ?
Zn1 O1 1.931(3) . ?
Zn1 O4 1.963(3) . ?
Zn1 N1 1.977(3) . ?
O1 C13 1.271(5) . ?
O2 C13 1.233(5) . ?
O3 C14 1.254(5) 2_566 ?
O4 C14 1.258(5) . ?
O5 C1 1.391(5) . ?
O5 C7 1.393(5) . ?
O6 C15 1.200(6) . ?
O7 C15 1.321(6) . ?
O7 H7 0.8200 . ?
N1 C16 1.317(5) . ?
N1 C17 1.369(6) . ?
N2 C16 1.352(5) . ?
N2 C18 1.382(6) . ?
N2 C19 1.438(5) . ?
C1 C6 1.377(7) . ?
C1 C2 1.383(7) . ?
C2 C3 1.412(6) . ?
C2 C13 1.521(6) . ?
C3 C4 1.392(6) . ?
C3 C14 1.500(7) 2_666 ?
C4 C5 1.380(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.379(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.368(7) . ?
C7 C8 1.379(7) . ?
C8 C9 1.386(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(7) . ?
C9 C15 1.488(8) . ?
C10 C11 1.373(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C14 O3 1.254(5) 2_566 ?
C14 C3 1.500(7) 2_666 ?
C16 H16A 0.9300 . ?
C17 C18 1.344(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C21 1.372(7) 2_776 ?
C19 C20 1.384(6) . ?
C20 C21 1.378(6) . ?
C20 H20A 0.9300 . ?
C21 C19 1.372(7) 2_776 ?
C21 H21A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 108.22(14) . . ?
O3 Zn1 O4 122.78(14) . . ?
O1 Zn1 O4 101.37(14) . . ?
O3 Zn1 N1 107.68(15) . . ?
O1 Zn1 N1 114.17(14) . . ?
O4 Zn1 N1 102.81(14) . . ?
C13 O1 Zn1 135.8(3) . . ?
C14 O3 Zn1 139.3(3) 2_566 . ?
C14 O4 Zn1 130.8(3) . . ?
C1 O5 C7 118.9(3) . . ?
C15 O7 H7 109.5 . . ?
C16 N1 C17 105.7(4) . . ?
C16 N1 Zn1 121.2(3) . . ?
C17 N1 Zn1 132.6(3) . . ?
C16 N2 C18 106.6(4) . . ?
C16 N2 C19 125.2(4) . . ?
C18 N2 C19 128.1(4) . . ?
C6 C1 C2 122.9(4) . . ?
C6 C1 O5 121.7(4) . . ?
C2 C1 O5 115.2(4) . . ?
C1 C2 C3 117.8(4) . . ?
C1 C2 C13 117.8(4) . . ?
C3 C2 C13 124.4(4) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 C14 119.3(4) . 2_666 ?
C2 C3 C14 121.7(4) . 2_666 ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C1 C6 C5 119.1(5) . . ?
C1 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C12 C7 C8 121.0(5) . . ?
C12 C7 O5 116.2(4) . . ?
C8 C7 O5 122.6(4) . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 C15 117.4(5) . . ?
C8 C9 C15 123.2(5) . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C7 C12 C11 119.7(5) . . ?
C7 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
O2 C13 O1 123.0(4) . . ?
O2 C13 C2 118.4(4) . . ?
O1 C13 C2 118.4(4) . . ?
O3 C14 O4 125.0(5) 2_566 . ?
O3 C14 C3 116.4(4) 2_566 2_666 ?
O4 C14 C3 118.6(4) . 2_666 ?
O6 C15 O7 122.6(6) . . ?
O6 C15 C9 124.6(5) . . ?
O7 C15 C9 112.8(5) . . ?
N1 C16 N2 111.2(4) . . ?
N1 C16 H16A 124.4 . . ?
N2 C16 H16A 124.4 . . ?
C18 C17 N1 110.3(5) . . ?
C18 C17 H17A 124.9 . . ?
N1 C17 H17A 124.9 . . ?
C17 C18 N2 106.1(4) . . ?
C17 C18 H18A 126.9 . . ?
N2 C18 H18A 126.9 . . ?
C21 C19 C20 120.7(4) 2_776 . ?
C21 C19 N2 120.2(4) 2_776 . ?
C20 C19 N2 119.1(4) . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C19 C21 C20 119.8(5) 2_776 . ?
C19 C21 H21A 120.1 2_776 . ?
C20 C21 H21A 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_xk
_database_code_depnum_ccdc_archive 'CCDC 1401572'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H31 Cd3 N4 O15'
_chemical_formula_weight         1264.99

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           Orthorhombic
_symmetry_space_group_name_H-M   C222(1)

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

_cell_length_a                   13.7884(7)
_cell_length_b                   18.0779(7)
_cell_length_c                   17.6422(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4397.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4394
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      26.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2492
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_T_max  0.7111
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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            10113
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         26.39
_reflns_number_total             4394
_reflns_number_gt                3894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0135P)²+0.9440P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(19)
_refine_ls_number_reflns         4394
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0433
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.27764(3) 1.0000 0.0000 0.01610(9) Uani 1 2 d S . .
Cd2 Cd 0.177703(18) 0.844885(14) 0.081658(16) 0.01676(7) Uani 1 1 d . . .
O1 O 0.38461(18) 0.96888(13) 0.08651(18) 0.0303(7) Uani 1 1 d . . .
O2 O 0.33911(16) 0.85253(14) 0.11415(14) 0.0230(6) Uani 1 1 d . . .
O3 O 0.17870(18) 1.24150(12) 0.15628(14) 0.0194(5) Uani 1 1 d . . .
O4 O 0.08069(17) 0.86105(14) -0.03566(14) 0.0217(6) Uani 1 1 d . . .
O5 O 0.23907(17) 1.11536(12) 0.04151(14) 0.0181(6) Uani 1 1 d . . .
O6 O 0.13070(19) 0.91531(14) 0.19357(15) 0.0239(6) Uani 1 1 d . . .
O7 O 0.15166(15) 0.97383(12) 0.08523(16) 0.0207(6) Uani 1 1 d . . .
O1W O -0.0429(3) 1.0000 0.0000 0.0705(17) Uani 1 2 d S . .
H1WB H -0.0634 0.9627 -0.0246 0.106 Uiso 0.50 1 d PR . .
N1 N 0.0600(2) 0.75993(16) 0.11815(19) 0.0218(8) Uani 1 1 d . . .
N2 N 0.2235(2) 0.72803(16) 0.04157(18) 0.0214(7) Uani 1 1 d . . .
C1 C 0.1328(3) 1.30954(19) 0.1679(2) 0.0172(8) Uani 1 1 d . . .
C2 C 0.0390(2) 1.31983(19) 0.1422(2) 0.0177(9) Uani 1 1 d . . .
H2B H 0.0021 1.2792 0.1239 0.026 Uiso 1 1 calc R . .
C3 C 0.4997(2) 0.89062(19) 0.1434(2) 0.0165(8) Uani 1 1 d . . .
C4 C 0.3990(3) 0.9046(2) 0.1121(2) 0.0203(9) Uani 1 1 d . . .
C5 C 0.0547(3) 1.4494(2) 0.1704(2) 0.0205(9) Uani 1 1 d . . .
H5B H 0.0286 1.4980 0.1702 0.031 Uiso 1 1 calc R . .
C6 C 0.1475(3) 1.4371(2) 0.1977(2) 0.0232(9) Uani 1 1 d . . .
H6A H 0.1845 1.4771 0.2173 0.028 Uiso 1 1 calc R . .
C7 C 0.1862(3) 1.36691(19) 0.1964(2) 0.0201(8) Uani 1 1 d . . .
H7A H 0.2498 1.3584 0.2151 0.024 Uiso 1 1 calc R . .
C8 C 0.1514(2) 1.18000(19) 0.1976(2) 0.0184(9) Uani 1 1 d . . .
C9 C 0.1473(2) 1.11376(19) 0.1573(2) 0.0142(8) Uani 1 1 d . . .
C10 C 0.1552(2) 1.12175(18) 0.0721(2) 0.0172(8) Uani 1 1 d . . .
C11 C 0.1340(3) 1.0477(2) 0.1966(2) 0.0154(8) Uani 1 1 d . . .
C12 C 0.1382(2) 0.9748(2) 0.1572(2) 0.0173(8) Uani 1 1 d . . .
C13 C 0.1194(3) 1.0501(2) 0.2749(2) 0.0215(9) Uani 1 1 d . . .
H13A H 0.1096 1.0053 0.3021 0.026 Uiso 1 1 calc R . .
C14 C 0.1191(3) 1.1165(2) 0.3132(2) 0.0265(10) Uani 1 1 d . . .
H14A H 0.1067 1.1172 0.3662 0.032 Uiso 1 1 calc R . .
C15 C 0.1368(3) 1.1821(2) 0.2753(2) 0.0224(9) Uani 1 1 d . . .
H15A H 0.1389 1.2277 0.3020 0.027 Uiso 1 1 calc R . .
C16 C 0.0666(3) 0.69102(19) 0.0884(2) 0.0217(8) Uani 1 1 d . . .
C17 C -0.0174(3) 0.7774(2) 0.1606(2) 0.0268(10) Uani 1 1 d . . .
H17A H -0.0226 0.8261 0.1803 0.032 Uiso 1 1 calc R . .
C18 C -0.0903(3) 0.7267(2) 0.1768(3) 0.0329(11) Uani 1 1 d . . .
H18A H -0.1429 0.7397 0.2089 0.039 Uiso 1 1 calc R . .
C19 C -0.0845(3) 0.6576(3) 0.1455(2) 0.0347(11) Uani 1 1 d . . .
H19A H -0.1342 0.6223 0.1548 0.042 Uiso 1 1 calc R . .
C20 C -0.0062(3) 0.6393(2) 0.1004(2) 0.0301(11) Uani 1 1 d . . .
H20A H -0.0022 0.5917 0.0778 0.036 Uiso 1 1 calc R . .
C21 C 0.1566(3) 0.67394(19) 0.0455(2) 0.0215(9) Uani 1 1 d . . .
C22 C 0.3074(3) 0.7149(2) 0.0072(2) 0.0286(10) Uani 1 1 d . . .
H22A H 0.3539 0.7536 0.0049 0.034 Uiso 1 1 calc R . .
C23 C 0.3301(3) 0.6481(2) -0.0252(2) 0.0317(10) Uani 1 1 d . . .
H23A H 0.3915 0.6400 -0.0483 0.038 Uiso 1 1 calc R . .
C24 C 0.2611(3) 0.5935(2) -0.0233(2) 0.0352(11) Uani 1 1 d . . .
H24A H 0.2737 0.5471 -0.0467 0.042 Uiso 1 1 calc R . .
C25 C 0.1743(4) 0.6053(2) 0.0123(2) 0.0332(10) Uani 1 1 d . . .
H25B H 0.1267 0.5673 0.0143 0.040 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.196(3) . ?
Cd1 O1 2.196(3) 4_575 ?
Cd1 O5 2.273(2) . ?
Cd1 O5 2.274(2) 4_575 ?
Cd1 O7 2.346(2) 4_575 ?
Cd1 O7 2.346(2) . ?
Cd1 Cd2 3.4405(3) 4_575 ?
Cd1 Cd2 3.4406(3) . ?
Cd2 O2 2.302(2) . ?
Cd2 N2 2.316(3) . ?
Cd2 N1 2.325(3) . ?
Cd2 O7 2.359(2) . ?
Cd2 O6 2.437(3) . ?
Cd2 O5 2.440(3) 4_575 ?
Cd2 O4 2.482(3) . ?
Cd2 C12 2.755(4) . ?
O1 C4 1.262(4) . ?
O2 C4 1.252(4) . ?
O3 C8 1.381(4) . ?
O3 C1 1.399(4) . ?
O4 C10 1.252(4) 4_575 ?
O5 C10 1.281(4) . ?
O5 Cd2 2.440(3) 4_575 ?
O6 C12 1.256(4) . ?
O7 C12 1.284(5) . ?
O1W H1WB 0.8500 . ?
N1 C17 1.342(5) . ?
N1 C16 1.355(5) . ?
N2 C22 1.327(5) . ?
N2 C21 1.346(4) . ?
C1 C7 1.367(5) . ?
C1 C2 1.382(5) . ?
C2 C3 1.390(5) 5_455 ?
C2 H2B 0.9500 . ?
C3 C2 1.390(5) 5_545 ?
C3 C5 1.390(5) 5_545 ?
C3 C4 1.516(5) . ?
C5 C6 1.386(5) . ?
C5 C3 1.390(5) 5_455 ?
C5 H5B 0.9500 . ?
C6 C7 1.376(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C15 1.387(5) . ?
C8 C9 1.394(5) . ?
C9 C11 1.393(5) . ?
C9 C10 1.513(5) . ?
C10 O4 1.252(4) 4_575 ?
C11 C13 1.396(5) . ?
C11 C12 1.492(5) . ?
C13 C14 1.378(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C20 1.388(5) . ?
C16 C21 1.486(5) . ?
C17 C18 1.389(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.368(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C25 1.394(5) . ?
C22 C23 1.372(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.372(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(6) . ?
C24 H24A 0.9500 . ?
C25 H25B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 95.61(16) . 4_575 ?
O1 Cd1 O5 99.69(9) . . ?
O1 Cd1 O5 98.39(9) 4_575 . ?
O1 Cd1 O5 98.40(9) . 4_575 ?
O1 Cd1 O5 99.69(9) 4_575 4_575 ?
O5 Cd1 O5 152.94(12) . 4_575 ?
O1 Cd1 O7 174.09(10) . 4_575 ?
O1 Cd1 O7 90.01(9) 4_575 4_575 ?
O5 Cd1 O7 81.27(8) . 4_575 ?
O5 Cd1 O7 78.77(8) 4_575 4_575 ?
O1 Cd1 O7 90.01(9) . . ?
O1 Cd1 O7 174.09(10) 4_575 . ?
O5 Cd1 O7 78.77(8) . . ?
O5 Cd1 O7 81.27(8) 4_575 . ?
O7 Cd1 O7 84.44(12) 4_575 . ?
O1 Cd1 Cd2 140.26(6) . 4_575 ?
O1 Cd1 Cd2 76.65(7) 4_575 4_575 ?
O5 Cd1 Cd2 45.05(6) . 4_575 ?
O5 Cd1 Cd2 121.27(6) 4_575 4_575 ?
O7 Cd1 Cd2 43.16(5) 4_575 4_575 ?
O7 Cd1 Cd2 97.83(6) . 4_575 ?
O1 Cd1 Cd2 76.65(7) . . ?
O1 Cd1 Cd2 140.26(6) 4_575 . ?
O5 Cd1 Cd2 121.27(6) . . ?
O5 Cd1 Cd2 45.05(6) 4_575 . ?
O7 Cd1 Cd2 97.83(6) 4_575 . ?
O7 Cd1 Cd2 43.16(5) . . ?
Cd2 Cd1 Cd2 132.779(14) 4_575 . ?
O2 Cd2 N2 82.37(10) . . ?
O2 Cd2 N1 130.20(10) . . ?
N2 Cd2 N1 70.87(11) . . ?
O2 Cd2 O7 94.66(8) . . ?
N2 Cd2 O7 162.00(10) . . ?
N1 Cd2 O7 122.61(10) . . ?
O2 Cd2 O6 91.37(9) . . ?
N2 Cd2 O6 142.81(10) . . ?
N1 Cd2 O6 86.28(10) . . ?
O7 Cd2 O6 54.67(9) . . ?
O2 Cd2 O5 82.47(8) . 4_575 ?
N2 Cd2 O5 84.38(10) . 4_575 ?
N1 Cd2 O5 133.08(10) . 4_575 ?
O7 Cd2 O5 77.62(9) . 4_575 ?
O6 Cd2 O5 131.29(8) . 4_575 ?
O2 Cd2 O4 136.19(8) . . ?
N2 Cd2 O4 89.98(10) . . ?
N1 Cd2 O4 86.13(10) . . ?
O7 Cd2 O4 79.86(8) . . ?
O6 Cd2 O4 118.09(8) . . ?
O5 Cd2 O4 53.81(8) 4_575 . ?
O2 Cd2 C12 91.10(9) . . ?
N2 Cd2 C12 168.36(11) . . ?
N1 Cd2 C12 106.93(11) . . ?
O7 Cd2 C12 27.72(10) . . ?
O6 Cd2 C12 27.12(9) . . ?
O5 Cd2 C12 104.39(9) 4_575 . ?
O4 Cd2 C12 101.35(9) . . ?
O2 Cd2 Cd1 70.62(6) . . ?
N2 Cd2 Cd1 120.43(8) . . ?
N1 Cd2 Cd1 159.03(8) . . ?
O7 Cd2 Cd1 42.86(6) . . ?
O6 Cd2 Cd1 91.14(6) . . ?
O5 Cd2 Cd1 41.26(5) 4_575 . ?
O4 Cd2 Cd1 76.74(6) . . ?
C12 Cd2 Cd1 65.61(8) . . ?
C4 O1 Cd1 126.1(2) . . ?
C4 O2 Cd2 132.4(2) . . ?
C8 O3 C1 120.5(3) . . ?
C10 O4 Cd2 90.9(2) 4_575 . ?
C10 O5 Cd1 115.4(2) . . ?
C10 O5 Cd2 92.1(2) . 4_575 ?
Cd1 O5 Cd2 93.69(9) . 4_575 ?
C12 O6 Cd2 90.7(2) . . ?
C12 O7 Cd1 137.6(2) . . ?
C12 O7 Cd2 93.5(2) . . ?
Cd1 O7 Cd2 93.98(8) . . ?
C17 N1 C16 119.1(3) . . ?
C17 N1 Cd2 123.7(3) . . ?
C16 N1 Cd2 117.0(3) . . ?
C22 N2 C21 119.4(3) . . ?
C22 N2 Cd2 122.7(2) . . ?
C21 N2 Cd2 117.4(2) . . ?
C7 C1 C2 121.5(3) . . ?
C7 C1 O3 118.5(3) . . ?
C2 C1 O3 119.6(3) . . ?
C1 C2 C3 118.9(3) . 5_455 ?
C1 C2 H2B 120.5 . . ?
C3 C2 H2B 120.5 5_455 . ?
C2 C3 C5 119.8(3) 5_545 5_545 ?
C2 C3 C4 120.4(3) 5_545 . ?
C5 C3 C4 119.8(3) 5_545 . ?
O2 C4 O1 126.8(3) . . ?
O2 C4 C3 117.9(3) . . ?
O1 C4 C3 115.3(3) . . ?
C6 C5 C3 120.0(3) . 5_455 ?
C6 C5 H5B 120.0 . . ?
C3 C5 H5B 120.0 5_455 . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C7 C6 119.8(4) . . ?
C1 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
O3 C8 C15 122.6(3) . . ?
O3 C8 C9 115.7(3) . . ?
C15 C8 C9 121.5(3) . . ?
C8 C9 C11 119.1(3) . . ?
C8 C9 C10 114.9(3) . . ?
C11 C9 C10 125.9(3) . . ?
O4 C10 O5 123.2(4) 4_575 . ?
O4 C10 C9 118.3(3) 4_575 . ?
O5 C10 C9 118.4(3) . . ?
C9 C11 C13 119.1(3) . . ?
C9 C11 C12 121.3(3) . . ?
C13 C11 C12 119.5(3) . . ?
O6 C12 O7 120.3(3) . . ?
O6 C12 C11 121.1(3) . . ?
O7 C12 C11 118.6(3) . . ?
O6 C12 Cd2 62.2(2) . . ?
O7 C12 Cd2 58.73(18) . . ?
C11 C12 Cd2 170.7(2) . . ?
C14 C13 C11 120.8(4) . . ?
C14 C13 H13A 119.6 . . ?
C11 C13 H13A 119.6 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C8 118.7(4) . . ?
C14 C15 H15A 120.7 . . ?
C8 C15 H15A 120.7 . . ?
N1 C16 C20 120.8(4) . . ?
N1 C16 C21 116.4(3) . . ?
C20 C16 C21 122.8(3) . . ?
N1 C17 C18 122.3(4) . . ?
N1 C17 H17A 118.8 . . ?
C18 C17 H17A 118.8 . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C16 119.4(4) . . ?
C19 C20 H20A 120.3 . . ?
C16 C20 H20A 120.3 . . ?
N2 C21 C25 120.3(4) . . ?
N2 C21 C16 116.6(3) . . ?
C25 C21 C16 123.0(3) . . ?
N2 C22 C23 123.2(4) . . ?
N2 C22 H22A 118.4 . . ?
C23 C22 H22A 118.4 . . ?
C22 C23 C24 117.7(4) . . ?
C22 C23 H23A 121.1 . . ?
C24 C23 H23A 121.1 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C21 119.0(4) . . ?
C24 C25 H25B 120.5 . . ?
C21 C25 H25B 120.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.356
_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_xk
_database_code_depnum_ccdc_archive 'CCDC 1401573'
_audit_update_record             
;
2016-01-09 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H36 Cd3 N4 O17'
_chemical_formula_weight         1302.03

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                   13.862(3)
_cell_length_b                   14.477(3)
_cell_length_c                   14.664(4)
_cell_angle_alpha                95.331(7)
_cell_angle_beta                 106.021(7)
_cell_angle_gamma                118.084(6)
_cell_volume                     2407.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    289(2)
_cell_measurement_reflns_used    8699
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_T_max  0.7212
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      289(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            20418
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8699
_reflns_number_gt                4680
_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)+(0.1000P)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         8699
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_restrained_S_all      0.853
_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 0.62151(6) 0.71356(6) 0.41856(5) 0.0311(2) Uani 1 1 d . . .
Cd2 Cd 0.52645(6) 0.72488(5) 0.16923(5) 0.0304(2) Uani 1 1 d . . .
Cd3 Cd 0.28356(6) 0.79385(6) 0.13661(5) 0.0345(2) Uani 1 1 d . . .
O1 O 0.4449(6) 0.9744(6) 0.1631(6) 0.058(2) Uani 1 1 d . . .
O2 O 0.4826(5) 0.8589(5) 0.2282(5) 0.0389(17) Uani 1 1 d . . .
O3 O 0.6856(7) 0.8881(5) 0.4248(5) 0.0516(19) Uani 1 1 d . . .
O4 O 0.6959(6) 0.8635(6) 0.2777(6) 0.051(2) Uani 1 1 d . . .
O5 O 0.9109(5) 1.1007(5) 0.4647(5) 0.0432(17) Uani 1 1 d . . .
O6 O 0.1512(7) 0.8583(7) 0.1468(6) 0.062(2) Uani 1 1 d . . .
O7 O 0.2523(6) 0.8369(6) 0.2771(6) 0.056(2) Uani 1 1 d . . .
O8 O 0.4494(6) 0.5293(5) 0.3648(5) 0.0412(17) Uani 1 1 d . . .
O9 O 0.4498(5) 0.6466(5) 0.2796(5) 0.0319(15) Uani 1 1 d . . .
O10 O 0.1995(6) 0.6169(5) 0.1530(5) 0.0426(17) Uani 1 1 d . . .
O11 O 0.3288(5) 0.6479(5) 0.0812(5) 0.0372(16) Uani 1 1 d . . .
O12 O 0.0984(5) 0.4173(5) -0.0363(4) 0.0362(16) Uani 1 1 d . . .
O13 O 0.6792(6) 0.6341(6) 0.3201(5) 0.0492(19) Uani 1 1 d . . .
O14 O 0.6159(6) 0.6323(6) 0.1646(5) 0.0480(18) Uani 1 1 d . . .
O1W O 0.416(2) 0.8636(17) 0.4494(17) 0.283(11) Uani 1 1 d . . .
H1WB H 0.4826 0.8926 0.4440 0.424 Uiso 1 1 d R . .
H1WC H 0.4179 0.9045 0.4964 0.424 Uiso 1 1 d R . .
O2W O 0.1011(13) 0.9855(11) 0.0287(11) 0.168(6) Uani 1 1 d . . .
H2WB H 0.0927 0.9550 -0.0277 0.202 Uiso 1 1 d R . .
H2WA H 0.1489 1.0534 0.0424 0.252 Uiso 1 1 d R . .
O3W O 0.2375(11) 0.6285(9) 0.3782(9) 0.133(4) Uani 1 1 d . . .
H3WB H 0.1760 0.5999 0.3923 0.199 Uiso 1 1 d R . .
H3WC H 0.2345 0.5813 0.3366 0.199 Uiso 1 1 d R . .
N1 N 0.5577(7) 0.7382(6) 0.5458(6) 0.0356(19) Uani 1 1 d . . .
N2 N 0.5364(8) 0.7513(7) 1.0223(6) 0.046(2) Uani 1 1 d . . .
N3 N 0.1968(7) 0.7662(7) -0.0280(6) 0.040(2) Uani 1 1 d . . .
N4 N 0.7801(7) 0.7288(7) 0.5419(6) 0.039(2) Uani 1 1 d . . .
C1 C 0.8235(8) 1.1173(8) 0.4102(7) 0.038(2) Uani 1 1 d . . .
C2 C 0.7188(8) 1.0299(7) 0.3487(7) 0.030(2) Uani 1 1 d . . .
C3 C 0.6966(8) 0.9177(8) 0.3502(8) 0.040(2) Uani 1 1 d . . .
C4 C 0.6339(8) 1.0447(7) 0.2851(7) 0.037(2) Uani 1 1 d . . .
C5 C 0.5131(8) 0.9539(8) 0.2207(7) 0.038(2) Uani 1 1 d . . .
C6 C 0.6619(10) 1.1529(8) 0.2883(9) 0.056(3) Uani 1 1 d . . .
H6A H 0.6087 1.1659 0.2460 0.067 Uiso 1 1 calc R . .
C7 C 0.7670(11) 1.2385(10) 0.3535(11) 0.071(4) Uani 1 1 d . . .
H7A H 0.7829 1.3089 0.3564 0.085 Uiso 1 1 calc R . .
C8 C 0.8495(9) 1.2221(8) 0.4147(9) 0.053(3) Uani 1 1 d . . .
H8A H 0.9209 1.2806 0.4581 0.064 Uiso 1 1 calc R . .
C9 C 0.9340(8) 1.1078(7) 0.5641(8) 0.037(2) Uani 1 1 d . . .
C10 C 0.8639(8) 1.1170(7) 0.6116(8) 0.038(2) Uani 1 1 d . . .
H10A H 0.7980 1.1189 0.5769 0.046 Uiso 1 1 calc R . .
C11 C 0.8931(8) 1.1232(7) 0.7117(7) 0.035(2) Uani 1 1 d . . .
C12 C 0.1741(9) 0.8586(8) 0.2351(8) 0.043(3) Uani 1 1 d . . .
C13 C 0.9918(8) 1.1192(8) 0.7605(8) 0.042(3) Uani 1 1 d . . .
H13A H 1.0127 1.1239 0.8275 0.051 Uiso 1 1 calc R . .
C14 C 1.0593(9) 1.1083(8) 0.7116(8) 0.048(3) Uani 1 1 d . . .
H14A H 1.1245 1.1048 0.7454 0.058 Uiso 1 1 calc R . .
C15 C 1.0302(8) 1.1026(7) 0.6124(8) 0.041(3) Uani 1 1 d . . .
H15A H 1.0754 1.0954 0.5790 0.050 Uiso 1 1 calc R . .
C16 C 0.1589(8) 0.3942(8) 0.0414(7) 0.033(2) Uani 1 1 d . . .
C17 C 0.2429(7) 0.4800(7) 0.1236(6) 0.027(2) Uani 1 1 d . . .
C18 C 0.2591(8) 0.5900(7) 0.1209(7) 0.033(2) Uani 1 1 d . . .
C19 C 0.3016(7) 0.4575(7) 0.2039(7) 0.028(2) Uani 1 1 d . . .
C20 C 0.4040(8) 0.5480(8) 0.2889(7) 0.032(2) Uani 1 1 d . . .
C21 C 0.2702(8) 0.3530(7) 0.2037(8) 0.038(2) Uani 1 1 d . . .
H21A H 0.3069 0.3380 0.2586 0.045 Uiso 1 1 calc R . .
C22 C 0.1842(10) 0.2694(9) 0.1223(8) 0.049(3) Uani 1 1 d . . .
H22A H 0.1631 0.1984 0.1231 0.059 Uiso 1 1 calc R . .
C23 C 0.1294(9) 0.2893(8) 0.0407(8) 0.045(3) Uani 1 1 d . . .
H23A H 0.0730 0.2326 -0.0147 0.054 Uiso 1 1 calc R . .
C24 C 0.1186(8) 0.4100(7) -0.1230(7) 0.029(2) Uani 1 1 d . . .
C25 C 0.2083(8) 0.3972(7) -0.1344(7) 0.033(2) Uani 1 1 d . . .
H25A H 0.2596 0.3924 -0.0815 0.040 Uiso 1 1 calc R . .
C26 C 0.2206(8) 0.3918(7) -0.2232(7) 0.032(2) Uani 1 1 d . . .
C27 C 0.6836(8) 0.6263(8) 0.2371(8) 0.035(2) Uani 1 1 d . . .
C28 C 0.1457(9) 0.3989(8) -0.3020(7) 0.043(3) Uani 1 1 d . . .
H28A H 0.1554 0.3964 -0.3623 0.051 Uiso 1 1 calc R . .
C29 C 0.0543(9) 0.4099(8) -0.2902(7) 0.045(3) Uani 1 1 d . . .
H29A H 0.0028 0.4148 -0.3429 0.053 Uiso 1 1 calc R . .
C30 C 0.0408(8) 0.4134(7) -0.2013(7) 0.035(2) Uani 1 1 d . . .
H30A H -0.0215 0.4181 -0.1942 0.042 Uiso 1 1 calc R . .
C31 C 0.4913(9) 0.6505(8) 0.5715(7) 0.043(3) Uani 1 1 d . . .
H31A H 0.4505 0.5836 0.5257 0.051 Uiso 1 1 calc R . .
C32 C 0.4797(9) 0.6530(9) 0.6596(8) 0.044(3) Uani 1 1 d . . .
H32A H 0.4319 0.5888 0.6728 0.052 Uiso 1 1 calc R . .
C33 C 0.5380(8) 0.7500(7) 0.7307(7) 0.030(2) Uani 1 1 d . . .
C34 C 0.6059(9) 0.8438(8) 0.7049(8) 0.043(3) Uani 1 1 d . . .
H34A H 0.6455 0.9118 0.7489 0.052 Uiso 1 1 calc R . .
C35 C 0.6124(10) 0.8329(8) 0.6140(8) 0.047(3) Uani 1 1 d . . .
H35A H 0.6582 0.8958 0.5979 0.056 Uiso 1 1 calc R . .
C36 C 0.5375(8) 0.7528(7) 0.8310(7) 0.033(2) Uani 1 1 d . . .
C37 C 0.4524(16) 0.6738(13) 0.8502(13) 0.115(6) Uani 1 1 d . . .
H37A H 0.3922 0.6135 0.7993 0.138 Uiso 1 1 calc R . .
C38 C 0.4513(19) 0.6793(15) 0.9452(14) 0.137(8) Uani 1 1 d . . .
H38A H 0.3842 0.6272 0.9532 0.164 Uiso 1 1 calc R . .
C39 C 0.6114(13) 0.8303(11) 1.0018(11) 0.082(4) Uani 1 1 d . . .
H39A H 0.6693 0.8906 1.0536 0.098 Uiso 1 1 calc R . .
C40 C 0.6146(13) 0.8349(11) 0.9098(11) 0.081(4) Uani 1 1 d . . .
H40A H 0.6728 0.8976 0.9023 0.098 Uiso 1 1 calc R . .
C41 C 0.2184(10) 0.8489(9) -0.0675(9) 0.054(3) Uani 1 1 d . . .
H41A H 0.2883 0.9143 -0.0337 0.064 Uiso 1 1 calc R . .
C42 C 0.1452(10) 0.8459(9) -0.1550(9) 0.057(3) Uani 1 1 d . . .
H42A H 0.1644 0.9077 -0.1780 0.068 Uiso 1 1 calc R . .
C43 C 0.0428(8) 0.7485(8) -0.2074(7) 0.039(2) Uani 1 1 d . . .
C44 C 0.0222(9) 0.6600(8) -0.1700(8) 0.045(3) Uani 1 1 d . . .
H44A H -0.0442 0.5922 -0.2041 0.054 Uiso 1 1 calc R . .
C45 C 0.1004(9) 0.6732(8) -0.0827(7) 0.040(2) Uani 1 1 d . . .
H45A H 0.0850 0.6120 -0.0594 0.048 Uiso 1 1 calc R . .
C46 C -0.0454(8) 0.7412(8) -0.2977(7) 0.035(2) Uani 1 1 d . . .
C47 C 0.9439(9) 0.8295(8) 0.6918(8) 0.047(3) Uani 1 1 d . . .
H47A H 0.9962 0.8957 0.7387 0.071 Uiso 1 1 calc R . .
C48 C 0.8569(9) 0.8208(8) 0.6129(8) 0.047(3) Uani 1 1 d . . .
H48A H 0.8510 0.8817 0.6084 0.056 Uiso 1 1 calc R . .
C49 C 0.7944(9) 0.6445(8) 0.5515(7) 0.042(3) Uani 1 1 d . . .
H49A H 0.7442 0.5802 0.5020 0.051 Uiso 1 1 calc R . .
C50 C 0.8769(9) 0.6468(8) 0.6285(7) 0.042(3) Uani 1 1 d . . .
H50A H 0.8812 0.5849 0.6315 0.063 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 O3 2.232(7) . ?
Cd1 O13 2.289(6) . ?
Cd1 N4 2.330(8) . ?
Cd1 N1 2.340(8) . ?
Cd1 O9 2.354(6) . ?
Cd1 O8 2.451(6) . ?
Cd2 O14 2.220(6) . ?
Cd2 O4 2.232(7) . ?
Cd2 N2 2.252(9) 1_554 ?
Cd2 O9 2.278(6) . ?
Cd2 O11 2.307(6) . ?
Cd2 O2 2.444(6) . ?
Cd3 N3 2.280(8) . ?
Cd3 O7 2.308(7) . ?
Cd3 O10 2.331(6) . ?
Cd3 O2 2.361(6) . ?
Cd3 O1 2.410(7) . ?
Cd3 O6 2.448(7) . ?
Cd3 O11 2.594(6) . ?
Cd3 C5 2.716(10) . ?
Cd3 C12 2.749(10) . ?
O1 C5 1.251(11) . ?
O2 C5 1.260(11) . ?
O3 C3 1.232(12) . ?
O4 C3 1.256(12) . ?
O5 C9 1.386(11) . ?
O5 C1 1.392(11) . ?
O6 C12 1.244(12) . ?
O7 C12 1.280(12) . ?
O8 C20 1.240(10) . ?
O9 C20 1.300(11) . ?
O10 C18 1.242(10) . ?
O11 C18 1.270(11) . ?
O12 C24 1.381(10) . ?
O12 C16 1.386(10) . ?
O13 C27 1.233(11) . ?
O14 C27 1.250(11) . ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8500 . ?
O2W H2WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O3W H3WC 0.8500 . ?
N1 C31 1.334(11) . ?
N1 C35 1.343(12) . ?
N2 C39 1.264(15) . ?
N2 C38 1.28(2) . ?
N2 Cd2 2.252(9) 1_556 ?
N3 C41 1.321(12) . ?
N3 C45 1.325(12) . ?
N4 C48 1.337(12) . ?
N4 C49 1.338(11) . ?
C1 C2 1.363(13) . ?
C1 C8 1.376(13) . ?
C2 C4 1.403(12) . ?
C2 C3 1.508(13) . ?
C4 C6 1.418(13) . ?
C4 C5 1.499(13) . ?
C6 C7 1.373(16) . ?
C6 H6A 0.9300 . ?
C7 C8 1.377(15) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C15 1.366(13) . ?
C9 C10 1.388(13) . ?
C10 C11 1.393(13) . ?
C10 H10A 0.9300 . ?
C11 C13 1.389(13) . ?
C11 C12 1.464(13) 2_676 ?
C12 C11 1.464(13) 2_676 ?
C13 C14 1.380(14) . ?
C13 H13A 0.9300 . ?
C14 C15 1.381(14) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C23 1.372(13) . ?
C16 C17 1.392(12) . ?
C17 C19 1.394(12) . ?
C17 C18 1.506(12) . ?
C19 C21 1.363(12) . ?
C19 C20 1.502(13) . ?
C21 C22 1.377(14) . ?
C21 H21A 0.9300 . ?
C22 C23 1.364(14) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C30 1.364(12) . ?
C24 C25 1.391(12) . ?
C25 C26 1.359(12) . ?
C25 H25A 0.9300 . ?
C26 C28 1.373(13) . ?
C26 C27 1.529(12) 2_665 ?
C27 C26 1.529(12) 2_665 ?
C28 C29 1.403(12) . ?
C28 H28A 0.9300 . ?
C29 C30 1.366(13) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.344(13) . ?
C31 H31A 0.9300 . ?
C32 C33 1.380(13) . ?
C32 H32A 0.9300 . ?
C33 C34 1.400(13) . ?
C33 C36 1.470(12) . ?
C34 C35 1.361(13) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C37 1.323(17) . ?
C36 C40 1.325(16) . ?
C37 C38 1.39(2) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.369(18) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.381(14) . ?
C41 H41A 0.9300 . ?
C42 C43 1.381(14) . ?
C42 H42A 0.9300 . ?
C43 C44 1.376(13) . ?
C43 C46 1.489(13) . ?
C44 C45 1.359(13) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C47 1.372(13) 1_454 ?
C46 C50 1.377(13) 1_454 ?
C47 C48 1.367(14) . ?
C47 C46 1.372(13) 1_656 ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C50 1.353(13) . ?
C49 H49A 0.9300 . ?
C50 C46 1.377(13) 1_656 ?
C50 H50A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O13 114.4(3) . . ?
O3 Cd1 N4 100.6(3) . . ?
O13 Cd1 N4 82.5(3) . . ?
O3 Cd1 N1 86.6(3) . . ?
O13 Cd1 N1 157.3(3) . . ?
N4 Cd1 N1 85.4(3) . . ?
O3 Cd1 O9 95.1(2) . . ?
O13 Cd1 O9 85.9(2) . . ?
N4 Cd1 O9 163.3(2) . . ?
N1 Cd1 O9 101.3(2) . . ?
O3 Cd1 O8 145.7(2) . . ?
O13 Cd1 O8 81.9(2) . . ?
N4 Cd1 O8 111.8(3) . . ?
N1 Cd1 O8 85.0(3) . . ?
O9 Cd1 O8 54.4(2) . . ?
O14 Cd2 O4 88.4(2) . . ?
O14 Cd2 N2 88.3(3) . 1_554 ?
O4 Cd2 N2 103.9(3) . 1_554 ?
O14 Cd2 O9 93.4(2) . . ?
O4 Cd2 O9 97.4(3) . . ?
N2 Cd2 O9 158.7(3) 1_554 . ?
O14 Cd2 O11 121.4(2) . . ?
O4 Cd2 O11 150.0(2) . . ?
N2 Cd2 O11 81.3(3) 1_554 . ?
O9 Cd2 O11 79.7(2) . . ?
O14 Cd2 O2 160.5(2) . . ?
O4 Cd2 O2 73.7(2) . . ?
N2 Cd2 O2 103.2(3) 1_554 . ?
O9 Cd2 O2 81.5(2) . . ?
O11 Cd2 O2 76.3(2) . . ?
N3 Cd3 O7 136.5(3) . . ?
N3 Cd3 O10 101.8(3) . . ?
O7 Cd3 O10 85.8(3) . . ?
N3 Cd3 O2 128.3(3) . . ?
O7 Cd3 O2 91.3(2) . . ?
O10 Cd3 O2 99.6(2) . . ?
N3 Cd3 O1 95.8(3) . . ?
O7 Cd3 O1 94.2(3) . . ?
O10 Cd3 O1 154.3(2) . . ?
O2 Cd3 O1 54.8(2) . . ?
N3 Cd3 O6 82.8(3) . . ?
O7 Cd3 O6 54.4(3) . . ?
O10 Cd3 O6 107.6(2) . . ?
O2 Cd3 O6 133.0(2) . . ?
O1 Cd3 O6 92.9(3) . . ?
N3 Cd3 O11 84.0(2) . . ?
O7 Cd3 O11 130.4(2) . . ?
O10 Cd3 O11 53.1(2) . . ?
O2 Cd3 O11 72.6(2) . . ?
O1 Cd3 O11 111.3(2) . . ?
O6 Cd3 O11 153.4(2) . . ?
N3 Cd3 C5 116.1(3) . . ?
O7 Cd3 C5 90.3(3) . . ?
O10 Cd3 C5 127.0(3) . . ?
O2 Cd3 C5 27.6(2) . . ?
O1 Cd3 C5 27.4(2) . . ?
O6 Cd3 C5 112.4(3) . . ?
O11 Cd3 C5 94.1(2) . . ?
N3 Cd3 C12 109.2(3) . . ?
O7 Cd3 C12 27.6(3) . . ?
O10 Cd3 C12 96.4(3) . . ?
O2 Cd3 C12 114.4(3) . . ?
O1 Cd3 C12 95.3(3) . . ?
O6 Cd3 C12 26.9(3) . . ?
O11 Cd3 C12 149.2(3) . . ?
C5 Cd3 C12 103.9(3) . . ?
C5 O1 Cd3 90.0(6) . . ?
C5 O2 Cd3 92.1(5) . . ?
C5 O2 Cd2 133.3(6) . . ?
Cd3 O2 Cd2 107.0(2) . . ?
C3 O3 Cd1 117.6(7) . . ?
C3 O4 Cd2 120.1(6) . . ?
C9 O5 C1 120.3(7) . . ?
C12 O6 Cd3 90.2(6) . . ?
C12 O7 Cd3 95.8(6) . . ?
C20 O8 Cd1 90.9(6) . . ?
C20 O9 Cd2 132.9(5) . . ?
C20 O9 Cd1 93.8(5) . . ?
Cd2 O9 Cd1 101.0(2) . . ?
C18 O10 Cd3 97.8(6) . . ?
C18 O11 Cd2 116.3(6) . . ?
C18 O11 Cd3 85.0(5) . . ?
Cd2 O11 Cd3 103.9(2) . . ?
C24 O12 C16 118.6(7) . . ?
C27 O13 Cd1 139.9(6) . . ?
C27 O14 Cd2 126.1(6) . . ?
H1WB O1W H1WC 109.5 . . ?
H2WB O2W H2WA 109.8 . . ?
H3WB O3W H3WC 109.5 . . ?
C31 N1 C35 115.4(8) . . ?
C31 N1 Cd1 118.0(6) . . ?
C35 N1 Cd1 123.0(6) . . ?
C39 N2 C38 112.3(12) . . ?
C39 N2 Cd2 130.2(9) . 1_556 ?
C38 N2 Cd2 117.4(9) . 1_556 ?
C41 N3 C45 114.8(9) . . ?
C41 N3 Cd3 120.9(7) . . ?
C45 N3 Cd3 121.5(7) . . ?
C48 N4 C49 115.8(8) . . ?
C48 N4 Cd1 121.4(6) . . ?
C49 N4 Cd1 122.6(7) . . ?
C2 C1 C8 122.2(9) . . ?
C2 C1 O5 119.1(8) . . ?
C8 C1 O5 118.5(9) . . ?
C1 C2 C4 120.3(8) . . ?
C1 C2 C3 118.7(8) . . ?
C4 C2 C3 121.0(8) . . ?
O3 C3 O4 125.0(10) . . ?
O3 C3 C2 117.1(9) . . ?
O4 C3 C2 117.8(10) . . ?
C2 C4 C6 117.3(9) . . ?
C2 C4 C5 124.0(8) . . ?
C6 C4 C5 118.4(9) . . ?
O1 C5 O2 121.9(9) . . ?
O1 C5 C4 119.6(9) . . ?
O2 C5 C4 118.4(9) . . ?
O1 C5 Cd3 62.6(5) . . ?
O2 C5 Cd3 60.3(5) . . ?
C4 C5 Cd3 168.5(7) . . ?
C7 C6 C4 120.4(10) . . ?
C7 C6 H6A 119.8 . . ?
C4 C6 H6A 119.8 . . ?
C6 C7 C8 121.2(11) . . ?
C6 C7 H7A 119.4 . . ?
C8 C7 H7A 119.4 . . ?
C1 C8 C7 118.4(11) . . ?
C1 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C15 C9 O5 115.1(8) . . ?
C15 C9 C10 121.8(10) . . ?
O5 C9 C10 123.0(9) . . ?
C9 C10 C11 119.4(9) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C13 C11 C10 118.4(8) . . ?
C13 C11 C12 121.1(10) . 2_676 ?
C10 C11 C12 120.3(9) . 2_676 ?
O6 C12 O7 119.4(9) . . ?
O6 C12 C11 120.0(10) . 2_676 ?
O7 C12 C11 120.5(10) . 2_676 ?
O6 C12 Cd3 62.9(5) . . ?
O7 C12 Cd3 56.6(5) . . ?
C11 C12 Cd3 171.7(7) 2_676 . ?
C14 C13 C11 121.3(10) . . ?
C14 C13 H13A 119.4 . . ?
C11 C13 H13A 119.4 . . ?
C13 C14 C15 120.0(10) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C9 C15 C14 119.0(9) . . ?
C9 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C23 C16 O12 121.0(9) . . ?
C23 C16 C17 121.3(9) . . ?
O12 C16 C17 117.4(8) . . ?
C16 C17 C19 118.2(8) . . ?
C16 C17 C18 117.0(8) . . ?
C19 C17 C18 124.7(8) . . ?
O10 C18 O11 123.5(8) . . ?
O10 C18 C17 118.4(8) . . ?
O11 C18 C17 118.0(8) . . ?
C21 C19 C17 120.2(9) . . ?
C21 C19 C20 119.2(9) . . ?
C17 C19 C20 120.6(8) . . ?
O8 C20 O9 119.9(9) . . ?
O8 C20 C19 121.1(9) . . ?
O9 C20 C19 118.8(8) . . ?
C19 C21 C22 120.2(10) . . ?
C19 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 121.0(10) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C16 119.0(10) . . ?
C22 C23 H23A 120.5 . . ?
C16 C23 H23A 120.5 . . ?
C30 C24 O12 115.1(8) . . ?
C30 C24 C25 120.3(9) . . ?
O12 C24 C25 124.6(8) . . ?
C26 C25 C24 119.7(9) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C28 120.8(8) . . ?
C25 C26 C27 119.9(8) . 2_665 ?
C28 C26 C27 119.2(9) . 2_665 ?
O13 C27 O14 124.7(8) . . ?
O13 C27 C26 116.9(9) . 2_665 ?
O14 C27 C26 118.4(9) . 2_665 ?
C26 C28 C29 119.0(9) . . ?
C26 C28 H28A 120.5 . . ?
C29 C28 H28A 120.5 . . ?
C30 C29 C28 120.1(9) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C24 C30 C29 120.0(9) . . ?
C24 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
N1 C31 C32 124.1(10) . . ?
N1 C31 H31A 118.0 . . ?
C32 C31 H31A 118.0 . . ?
C31 C32 C33 120.6(10) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C34 116.6(9) . . ?
C32 C33 C36 121.3(8) . . ?
C34 C33 C36 121.9(8) . . ?
C35 C34 C33 118.4(9) . . ?
C35 C34 H34A 120.8 . . ?
C33 C34 H34A 120.8 . . ?
N1 C35 C34 124.8(9) . . ?
N1 C35 H35A 117.6 . . ?
C34 C35 H35A 117.6 . . ?
C37 C36 C40 112.6(12) . . ?
C37 C36 C33 121.9(11) . . ?
C40 C36 C33 125.3(10) . . ?
C36 C37 C38 121.2(16) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
N2 C38 C37 124.6(16) . . ?
N2 C38 H38A 117.7 . . ?
C37 C38 H38A 117.7 . . ?
N2 C39 C40 125.7(14) . . ?
N2 C39 H39A 117.2 . . ?
C40 C39 H39A 117.2 . . ?
C36 C40 C39 122.1(13) . . ?
C36 C40 H40A 118.9 . . ?
C39 C40 H40A 118.9 . . ?
N3 C41 C42 125.1(10) . . ?
N3 C41 H41A 117.4 . . ?
C42 C41 H41A 117.4 . . ?
C41 C42 C43 118.0(10) . . ?
C41 C42 H42A 121.0 . . ?
C43 C42 H42A 121.0 . . ?
C44 C43 C42 117.6(9) . . ?
C44 C43 C46 121.3(9) . . ?
C42 C43 C46 121.1(9) . . ?
C45 C44 C43 119.1(10) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
N3 C45 C44 125.2(9) . . ?
N3 C45 H45A 117.4 . . ?
C44 C45 H45A 117.4 . . ?
C47 C46 C50 116.7(9) 1_454 1_454 ?
C47 C46 C43 120.2(9) 1_454 . ?
C50 C46 C43 123.0(9) 1_454 . ?
C48 C47 C46 120.4(10) . 1_656 ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 1_656 . ?
N4 C48 C47 123.0(9) . . ?
N4 C48 H48A 118.5 . . ?
C47 C48 H48A 118.5 . . ?
N4 C49 C50 124.3(10) . . ?
N4 C49 H49A 117.8 . . ?
C50 C49 H49A 117.8 . . ?
C49 C50 C46 119.7(9) . 1_656 ?
C49 C50 H50A 120.2 . . ?
C46 C50 H50A 120.2 1_656 . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.148
