# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1045867'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H19 Cd N2 O4'
_chemical_formula_sum            'C24 H19 Cd N2 O4'
_chemical_formula_weight         511.81

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.3642(13)
_cell_length_b                   10.8066(12)
_cell_length_c                   17.0884(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.153(2)
_cell_angle_gamma                90.00
_cell_volume                     2071.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5546
_cell_measurement_theta_min      2.617
_cell_measurement_theta_max      28.313

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_T_max  0.8897
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ω
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10263
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3652
_reflns_number_gt                3068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2

_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)+(0.0916P)²+0.1461P] 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         3652
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.14684(2) 0.36821(3) 0.993403(18) 0.02489(16) Uani 1 1 d . . .
O1 O 0.3046(3) 0.2675(3) 0.93891(19) 0.0353(8) Uani 1 1 d . . .
O2 O 0.2338(3) 0.1694(3) 1.03416(19) 0.0317(7) Uani 1 1 d . . .
O3 O 1.0269(3) 0.3945(3) 1.0904(2) 0.0378(8) Uani 1 1 d . . .
O4 O 0.8365(3) 0.4551(3) 1.0735(2) 0.0387(8) Uani 1 1 d . . .
N1 N -0.0104(3) 0.2690(3) 0.9189(2) 0.0281(8) Uani 1 1 d . . .
N2 N -0.7041(3) 0.0487(3) 0.5877(2) 0.0299(8) Uani 1 1 d . . .
C1 C 0.3058(3) 0.1799(4) 0.9866(3) 0.0239(9) Uani 1 1 d . . .
C2 C 0.4044(4) 0.0833(4) 0.9895(2) 0.0246(9) Uani 1 1 d . . .
C3 C 0.5155(4) 0.1171(4) 1.0296(3) 0.0261(9) Uani 1 1 d . . .
H3 H 0.5253 0.1969 1.0500 0.031 Uiso 1 1 calc R . .
C4 C 0.6140(4) 0.0370(4) 1.0412(2) 0.0248(9) Uani 1 1 d . . .
C5 C 0.7309(3) 0.0827(4) 1.0847(2) 0.0234(9) Uani 1 1 d . . .
C6 C 0.7674(4) 0.2044(4) 1.0735(3) 0.0267(9) Uani 1 1 d . . .
H6 H 0.7163 0.2576 1.0416 0.032 Uiso 1 1 calc R . .
C7 C 0.8773(4) 0.2470(4) 1.1087(2) 0.0259(9) Uani 1 1 d . . .
C8 C 0.9562(4) 0.1674(5) 1.1557(3) 0.0349(11) Uani 1 1 d . . .
H8 H 1.0328 0.1933 1.1766 0.042 Uiso 1 1 calc R . .
C9 C 0.9175(4) 0.0479(4) 1.1707(3) 0.0341(11) Uani 1 1 d . . .
H9 H 0.9662 -0.0034 1.2056 0.041 Uiso 1 1 calc R . .
C10 C 0.8087(4) 0.0059(4) 1.1344(3) 0.0302(10) Uani 1 1 d . . .
H10 H 0.7862 -0.0751 1.1430 0.036 Uiso 1 1 calc R . .
C11 C 0.9187(4) 0.3751(4) 1.0894(3) 0.0283(10) Uani 1 1 d . . .
C12 C -0.0833(5) 0.3197(5) 0.8582(3) 0.0421(12) Uani 1 1 d . . .
H12 H -0.0656 0.3986 0.8417 0.051 Uiso 1 1 calc R . .
C13 C -0.1822(5) 0.2619(4) 0.8193(3) 0.0436(13) Uani 1 1 d . . .
H13 H -0.2257 0.2982 0.7744 0.052 Uiso 1 1 calc R . .
C14 C -0.2181(4) 0.1492(4) 0.8462(3) 0.0336(11) Uani 1 1 d . . .
C15 C -0.1411(4) 0.0951(4) 0.9083(3) 0.0347(10) Uani 1 1 d . . .
H15 H -0.1580 0.0170 0.9265 0.042 Uiso 1 1 calc R . .
C16 C -0.0413(4) 0.1560(4) 0.9426(3) 0.0304(10) Uani 1 1 d . . .
H16 H 0.0080 0.1180 0.9844 0.036 Uiso 1 1 calc R . .
C17 C -0.3312(4) 0.0838(5) 0.8102(3) 0.0439(12) Uani 1 1 d . . .
H17A H -0.3773 0.1384 0.7719 0.053 Uiso 1 1 calc R . .
H17B H -0.3784 0.0670 0.8516 0.053 Uiso 1 1 calc R . .
C18 C -0.3090(4) -0.0378(5) 0.7691(3) 0.0424(12) Uani 1 1 d . . .
H18A H -0.2807 -0.0196 0.7197 0.051 Uiso 1 1 calc R . .
H18B H -0.2470 -0.0837 0.8025 0.051 Uiso 1 1 calc R . .
C19 C -0.4209(5) -0.1182(4) 0.7517(3) 0.0447(13) Uani 1 1 d . . .
H19A H -0.4000 -0.1965 0.7297 0.054 Uiso 1 1 calc R . .
H19B H -0.4494 -0.1357 0.8011 0.054 Uiso 1 1 calc R . .
C20 C -0.5200(4) -0.0591(4) 0.6949(3) 0.0336(10) Uani 1 1 d . . .
C21 C -0.6054(4) 0.0152(5) 0.7201(3) 0.0390(11) Uani 1 1 d . . .
H21 H -0.6025 0.0309 0.7739 0.047 Uiso 1 1 calc R . .
C22 C -0.6947(4) 0.0660(5) 0.6660(3) 0.0385(11) Uani 1 1 d . . .
H22 H -0.7515 0.1149 0.6848 0.046 Uiso 1 1 calc R . .
C23 C -0.6193(4) -0.0207(5) 0.5632(3) 0.0358(11) Uani 1 1 d . . .
H23 H -0.6227 -0.0329 0.5090 0.043 Uiso 1 1 calc R . .
C24 C -0.5279(4) -0.0746(5) 0.6136(3) 0.0380(11) Uani 1 1 d . . .
H24 H -0.4712 -0.1216 0.5934 0.046 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 2.249(3) 3_667 ?
Cd1 N1 2.289(3) . ?
Cd1 O3 2.325(3) 1_455 ?
Cd1 N2 2.325(3) 4_666 ?
Cd1 O1 2.408(3) . ?
Cd1 O2 2.420(3) . ?
O1 C1 1.248(5) . ?
O2 C1 1.247(5) . ?
O3 C11 1.245(6) . ?
O3 Cd1 2.325(3) 1_655 ?
O4 C11 1.269(5) . ?
O4 Cd1 2.249(3) 3_667 ?
N1 C12 1.338(6) . ?
N1 C16 1.350(6) . ?
N2 C22 1.339(6) . ?
N2 C23 1.339(6) . ?
N2 Cd1 2.325(3) 4_465 ?
C1 C2 1.526(6) . ?
C2 C3 1.387(6) . ?
C2 C4 1.404(6) 3_657 ?
C3 C4 1.404(6) . ?
C3 H3 0.9300 . ?
C4 C2 1.404(6) 3_657 ?
C4 C5 1.500(6) . ?
C5 C10 1.397(6) . ?
C5 C6 1.402(6) . ?
C6 C7 1.376(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(6) . ?
C7 C11 1.515(6) . ?
C8 C9 1.401(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.363(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(7) . ?
C14 C17 1.510(7) . ?
C15 C16 1.361(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.530(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.530(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.507(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.380(7) . ?
C20 C24 1.387(7) . ?
C21 C22 1.373(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.370(6) . ?
C23 H23 0.9300 . ?
C24 H24 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
O4 Cd1 N1 103.67(12) 3_667 . ?
O4 Cd1 O3 111.39(13) 3_667 1_455 ?
N1 Cd1 O3 87.66(12) . 1_455 ?
O4 Cd1 N2 85.03(12) 3_667 4_666 ?
N1 Cd1 N2 169.98(13) . 4_666 ?
O3 Cd1 N2 84.48(12) 1_455 4_666 ?
O4 Cd1 O1 93.39(11) 3_667 . ?
N1 Cd1 O1 97.87(12) . . ?
O3 Cd1 O1 152.64(12) 1_455 . ?
N2 Cd1 O1 86.41(12) 4_666 . ?
O4 Cd1 O2 146.76(11) 3_667 . ?
N1 Cd1 O2 89.51(12) . . ?
O3 Cd1 O2 99.35(12) 1_455 . ?
N2 Cd1 O2 85.65(12) 4_666 . ?
O1 Cd1 O2 54.19(10) . . ?
C1 O1 Cd1 91.3(2) . . ?
C1 O2 Cd1 90.7(2) . . ?
C11 O3 Cd1 131.2(3) . 1_655 ?
C11 O4 Cd1 124.6(3) . 3_667 ?
C12 N1 C16 116.4(4) . . ?
C12 N1 Cd1 124.9(3) . . ?
C16 N1 Cd1 118.3(3) . . ?
C22 N2 C23 116.3(4) . . ?
C22 N2 Cd1 124.9(3) . 4_465 ?
C23 N2 Cd1 118.7(3) . 4_465 ?
O2 C1 O1 123.7(4) . . ?
O2 C1 C2 118.1(4) . . ?
O1 C1 C2 118.2(4) . . ?
C3 C2 C4 119.9(4) . 3_657 ?
C3 C2 C1 116.2(4) . . ?
C4 C2 C1 123.7(4) 3_657 . ?
C2 C3 C4 123.4(4) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C2 116.8(4) . 3_657 ?
C3 C4 C5 119.3(4) . . ?
C2 C4 C5 123.9(4) 3_657 . ?
C10 C5 C6 117.9(4) . . ?
C10 C5 C4 122.1(4) . . ?
C6 C5 C4 120.0(4) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 C11 120.1(4) . . ?
C8 C7 C11 119.6(4) . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C5 121.1(4) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
O3 C11 O4 125.4(4) . . ?
O3 C11 C7 119.4(4) . . ?
O4 C11 C7 115.2(4) . . ?
N1 C12 C13 123.5(4) . . ?
N1 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 116.1(4) . . ?
C13 C14 C17 123.5(4) . . ?
C15 C14 C17 120.4(4) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N1 C16 C15 123.1(4) . . ?
N1 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C14 C17 C18 113.4(4) . . ?
C14 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C14 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 112.6(4) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 113.4(4) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C24 116.5(4) . . ?
C21 C20 C19 122.4(5) . . ?
C24 C20 C19 121.1(5) . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N2 C22 C21 123.4(5) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
N2 C23 C24 123.5(4) . . ?
N2 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C23 C24 C20 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C20 C24 H24 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 O1 C1 169.7(3) 3_667 . . . ?
N1 Cd1 O1 C1 -86.0(3) . . . . ?
O3 Cd1 O1 C1 14.2(4) 1_455 . . . ?
N2 Cd1 O1 C1 84.9(3) 4_666 . . . ?
O2 Cd1 O1 C1 -2.3(2) . . . . ?
O4 Cd1 O2 C1 -12.3(4) 3_667 . . . ?
N1 Cd1 O2 C1 102.4(3) . . . . ?
O3 Cd1 O2 C1 -170.1(2) 1_455 . . . ?
N2 Cd1 O2 C1 -86.4(2) 4_666 . . . ?
O1 Cd1 O2 C1 2.3(2) . . . . ?
O4 Cd1 N1 C12 -9.8(4) 3_667 . . . ?
O3 Cd1 N1 C12 101.6(4) 1_455 . . . ?
N2 Cd1 N1 C12 140.0(7) 4_666 . . . ?
O1 Cd1 N1 C12 -105.3(4) . . . . ?
O2 Cd1 N1 C12 -159.0(4) . . . . ?
O4 Cd1 N1 C16 178.0(3) 3_667 . . . ?
O3 Cd1 N1 C16 -70.5(3) 1_455 . . . ?
N2 Cd1 N1 C16 -32.2(9) 4_666 . . . ?
O1 Cd1 N1 C16 82.6(3) . . . . ?
O2 Cd1 N1 C16 28.9(3) . . . . ?
Cd1 O2 C1 O1 -4.4(4) . . . . ?
Cd1 O2 C1 C2 172.6(3) . . . . ?
Cd1 O1 C1 O2 4.4(4) . . . . ?
Cd1 O1 C1 C2 -172.6(3) . . . . ?
O2 C1 C2 C3 -99.7(5) . . . . ?
O1 C1 C2 C3 77.5(5) . . . . ?
O2 C1 C2 C4 76.1(5) . . . 3_657 ?
O1 C1 C2 C4 -106.8(5) . . . 3_657 ?
C4 C2 C3 C4 0.8(7) 3_657 . . . ?
C1 C2 C3 C4 176.7(4) . . . . ?
C2 C3 C4 C2 -0.7(7) . . . 3_657 ?
C2 C3 C4 C5 179.4(4) . . . . ?
C3 C4 C5 C10 144.9(4) . . . . ?
C2 C4 C5 C10 -34.9(6) 3_657 . . . ?
C3 C4 C5 C6 -37.9(6) . . . . ?
C2 C4 C5 C6 142.3(4) 3_657 . . . ?
C10 C5 C6 C7 1.4(6) . . . . ?
C4 C5 C6 C7 -175.9(4) . . . . ?
C5 C6 C7 C8 1.2(7) . . . . ?
C5 C6 C7 C11 174.3(4) . . . . ?
C6 C7 C8 C9 -4.7(7) . . . . ?
C11 C7 C8 C9 -177.9(4) . . . . ?
C7 C8 C9 C10 5.7(7) . . . . ?
C8 C9 C10 C5 -3.2(7) . . . . ?
C6 C5 C10 C9 -0.4(6) . . . . ?
C4 C5 C10 C9 176.8(4) . . . . ?
Cd1 O3 C11 O4 -94.1(5) 1_655 . . . ?
Cd1 O3 C11 C7 86.3(5) 1_655 . . . ?
Cd1 O4 C11 O3 20.6(6) 3_667 . . . ?
Cd1 O4 C11 C7 -159.8(3) 3_667 . . . ?
C6 C7 C11 O3 -148.4(4) . . . . ?
C8 C7 C11 O3 24.7(6) . . . . ?
C6 C7 C11 O4 31.9(6) . . . . ?
C8 C7 C11 O4 -154.9(4) . . . . ?
C16 N1 C12 C13 -2.0(8) . . . . ?
Cd1 N1 C12 C13 -174.2(4) . . . . ?
N1 C12 C13 C14 5.8(9) . . . . ?
C12 C13 C14 C15 -6.7(8) . . . . ?
C12 C13 C14 C17 175.4(5) . . . . ?
C13 C14 C15 C16 4.2(8) . . . . ?
C17 C14 C15 C16 -177.7(5) . . . . ?
C12 N1 C16 C15 -0.6(7) . . . . ?
Cd1 N1 C16 C15 172.2(4) . . . . ?
C14 C15 C16 N1 -0.7(8) . . . . ?
C13 C14 C17 C18 113.4(6) . . . . ?
C15 C14 C17 C18 -64.5(7) . . . . ?
C14 C17 C18 C19 165.4(5) . . . . ?
C17 C18 C19 C20 63.2(6) . . . . ?
C18 C19 C20 C21 -90.0(7) . . . . ?
C18 C19 C20 C24 88.3(6) . . . . ?
C24 C20 C21 C22 2.2(7) . . . . ?
C19 C20 C21 C22 -179.4(5) . . . . ?
C23 N2 C22 C21 -1.1(7) . . . . ?
Cd1 N2 C22 C21 179.9(4) 4_465 . . . ?
C20 C21 C22 N2 -0.7(8) . . . . ?
C22 N2 C23 C24 1.3(7) . . . . ?
Cd1 N2 C23 C24 -179.6(4) 4_465 . . . ?
N2 C23 C24 C20 0.3(8) . . . . ?
C21 C20 C24 C23 -2.0(7) . . . . ?
C19 C20 C24 C23 179.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.750
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.242
####################################################################### 
# 
# 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 1045868'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H13 Cd N2 O4'
_chemical_formula_sum            'C21 H13 Cd N2 O4'
_chemical_formula_weight         469.73

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   6.2351(18)
_cell_length_b                   20.431(6)
_cell_length_c                   14.646(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.264(5)
_cell_angle_gamma                90.00
_cell_volume                     1864.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4233
_cell_measurement_theta_min      2.783
_cell_measurement_theta_max      28.090

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ω
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9055
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3262
_reflns_number_gt                2762
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2

_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)+(0.0605P)²+0.1974P] 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         3262
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.24212(4) 0.263167(11) 0.483459(16) 0.03539(12) Uani 1 1 d . . .
O1 O 0.4772(4) 0.32806(12) 0.40813(16) 0.0433(6) Uani 1 1 d . . .
O2 O 0.1582(4) 0.31634(12) 0.34061(16) 0.0439(6) Uani 1 1 d . . .
O3 O 0.3071(4) 0.34838(12) -0.01553(18) 0.0450(6) Uani 1 1 d . . .
O4 O -0.0305(4) 0.31842(11) -0.0095(2) 0.0507(7) Uani 1 1 d . . .
N1 N 0.4270(4) 0.27550(14) 0.6238(2) 0.0397(7) Uani 1 1 d . . .
N2 N 0.0639(4) 0.33867(14) 0.5689(2) 0.0405(7) Uani 1 1 d . . .
C1 C 0.3422(5) 0.34113(15) 0.3438(2) 0.0299(7) Uani 1 1 d . . .
C2 C 0.4086(5) 0.38806(14) 0.2706(2) 0.0277(6) Uani 1 1 d . . .
C3 C 0.6159(5) 0.41421(17) 0.2735(2) 0.0376(8) Uani 1 1 d . . .
H3 H 0.7143 0.4017 0.3196 0.045 Uiso 1 1 calc R . .
C4 C 0.6750(5) 0.45881(17) 0.2077(2) 0.0421(8) Uani 1 1 d . . .
H4 H 0.8137 0.4756 0.2094 0.051 Uiso 1 1 calc R . .
C5 C 0.5273(5) 0.47871(15) 0.1389(2) 0.0336(7) Uani 1 1 d . . .
H5 H 0.5668 0.5097 0.0962 0.040 Uiso 1 1 calc R . .
C6 C 0.3221(4) 0.45241(13) 0.13404(19) 0.0248(6) Uani 1 1 d . . .
C7 C 0.2645(4) 0.40615(14) 0.19940(19) 0.0249(6) Uani 1 1 d . . .
H7 H 0.1288 0.3872 0.1954 0.030 Uiso 1 1 calc R . .
C8 C 0.1605(4) 0.47572(13) 0.06242(18) 0.0236(6) Uani 1 1 d . . .
C9 C 0.0498(4) 0.43315(13) 0.00175(18) 0.0251(6) Uani 1 1 d . . .
C10 C -0.1100(4) 0.45751(14) -0.05829(19) 0.0260(6) Uani 1 1 d . . .
H10 H -0.1852 0.4286 -0.0967 0.031 Uiso 1 1 calc R . .
C11 C 0.1122(5) 0.36145(14) -0.0069(2) 0.0289(7) Uani 1 1 d . . .
C12 C 0.6098(6) 0.24310(18) 0.6469(3) 0.0497(10) Uani 1 1 d . . .
H12 H 0.6646 0.2136 0.6055 0.060 Uiso 1 1 calc R . .
C13 C 0.7193(7) 0.2524(2) 0.7307(4) 0.0645(15) Uani 1 1 d . . .
H13 H 0.8465 0.2301 0.7447 0.077 Uiso 1 1 calc R . .
C14 C 0.6349(7) 0.2951(2) 0.7921(3) 0.0669(13) Uani 1 1 d . . .
H14 H 0.7034 0.3014 0.8490 0.080 Uiso 1 1 calc R . .
C15 C 0.4478(6) 0.3289(2) 0.7693(3) 0.0528(10) Uani 1 1 d . . .
H15 H 0.3908 0.3582 0.8104 0.063 Uiso 1 1 calc R . .
C16 C 0.3459(5) 0.31830(17) 0.6841(2) 0.0382(8) Uani 1 1 d . . .
C17 C 0.1452(5) 0.35343(17) 0.6536(2) 0.0375(8) Uani 1 1 d . . .
C18 C 0.0447(7) 0.3994(2) 0.7068(3) 0.0639(12) Uani 1 1 d . . .
H18 H 0.1009 0.4089 0.7651 0.077 Uiso 1 1 calc R . .
C19 C -0.1375(8) 0.4311(2) 0.6743(4) 0.0777(14) Uani 1 1 d . . .
H19 H -0.2030 0.4625 0.7096 0.093 Uiso 1 1 calc R . .
C20 C -0.2211(7) 0.4157(2) 0.5891(4) 0.0723(13) Uani 1 1 d . . .
H20 H -0.3449 0.4362 0.5661 0.087 Uiso 1 1 calc R . .
C21 C -0.1172(6) 0.3685(2) 0.5372(3) 0.0586(11) Uani 1 1 d . . .
H21 H -0.1744 0.3575 0.4796 0.070 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 2.291(2) . ?
Cd1 N2 2.300(3) . ?
Cd1 O3 2.315(3) 4_566 ?
Cd1 N1 2.330(3) . ?
Cd1 O4 2.386(2) 4_566 ?
Cd1 O2 2.397(2) . ?
Cd1 C11 2.677(3) 4_566 ?
O1 C1 1.267(4) . ?
O2 C1 1.254(4) . ?
O3 C11 1.255(4) . ?
O3 Cd1 2.315(3) 4_565 ?
O4 C11 1.250(4) . ?
O4 Cd1 2.386(2) 4_565 ?
N1 C12 1.350(5) . ?
N1 C16 1.356(5) . ?
N2 C21 1.350(4) . ?
N2 C17 1.354(4) . ?
C1 C2 1.508(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.399(4) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(4) . ?
C6 C8 1.503(4) . ?
C7 H7 0.9300 . ?
C8 C10 1.401(4) 3_565 ?
C8 C9 1.405(4) . ?
C9 C10 1.394(4) . ?
C9 C11 1.522(4) . ?
C10 C8 1.401(4) 3_565 ?
C10 H10 0.9300 . ?
C11 Cd1 2.677(3) 4_565 ?
C12 C13 1.393(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.496(5) . ?
C17 C18 1.386(5) . ?
C18 C19 1.377(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(6) . ?
C20 H20 0.9300 . ?
C21 H21 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
O1 Cd1 N2 101.88(11) . . ?
O1 Cd1 O3 117.23(9) . 4_566 ?
N2 Cd1 O3 138.16(10) . 4_566 ?
O1 Cd1 N1 93.35(9) . . ?
N2 Cd1 N1 71.35(10) . . ?
O3 Cd1 N1 91.17(10) 4_566 . ?
O1 Cd1 O4 153.57(9) . 4_566 ?
N2 Cd1 O4 94.86(10) . 4_566 ?
O3 Cd1 O4 55.71(8) 4_566 4_566 ?
N1 Cd1 O4 111.45(10) . 4_566 ?
O1 Cd1 O2 55.89(7) . . ?
N2 Cd1 O2 94.45(10) . . ?
O3 Cd1 O2 118.95(9) 4_566 . ?
N1 Cd1 O2 143.54(8) . . ?
O4 Cd1 O2 102.90(8) 4_566 . ?
O1 Cd1 C11 140.91(10) . 4_566 ?
N2 Cd1 C11 117.10(10) . 4_566 ?
O3 Cd1 C11 27.94(9) 4_566 4_566 ?
N1 Cd1 C11 101.34(9) . 4_566 ?
O4 Cd1 C11 27.84(8) 4_566 4_566 ?
O2 Cd1 C11 114.89(8) . 4_566 ?
C1 O1 Cd1 93.53(18) . . ?
C1 O2 Cd1 89.01(17) . . ?
C11 O3 Cd1 92.30(18) . 4_565 ?
C11 O4 Cd1 89.15(18) . 4_565 ?
C12 N1 C16 119.1(3) . . ?
C12 N1 Cd1 123.5(3) . . ?
C16 N1 Cd1 117.4(2) . . ?
C21 N2 C17 119.5(3) . . ?
C21 N2 Cd1 122.0(3) . . ?
C17 N2 Cd1 118.4(2) . . ?
O2 C1 O1 121.5(3) . . ?
O2 C1 C2 120.5(2) . . ?
O1 C1 C2 118.0(3) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 120.8(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.1(2) . . ?
C5 C6 C8 120.3(3) . . ?
C7 C6 C8 120.5(2) . . ?
C2 C7 C6 120.9(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C10 C8 C9 118.1(2) 3_565 . ?
C10 C8 C6 118.8(3) 3_565 . ?
C9 C8 C6 123.0(2) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 C11 118.0(3) . . ?
C8 C9 C11 121.8(2) . . ?
C9 C10 C8 121.9(3) . 3_565 ?
C9 C10 H10 119.0 . . ?
C8 C10 H10 119.0 3_565 . ?
O4 C11 O3 122.5(3) . . ?
O4 C11 C9 119.7(3) . . ?
O3 C11 C9 117.7(3) . . ?
O4 C11 Cd1 63.01(16) . 4_565 ?
O3 C11 Cd1 59.76(15) . 4_565 ?
C9 C11 Cd1 176.8(2) . 4_565 ?
N1 C12 C13 122.3(4) . . ?
N1 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 118.4(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N1 C16 C15 121.0(3) . . ?
N1 C16 C17 116.3(3) . . ?
C15 C16 C17 122.7(3) . . ?
N2 C17 C18 120.3(3) . . ?
N2 C17 C16 116.4(3) . . ?
C18 C17 C16 123.2(3) . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 119.0(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N2 C21 C20 121.4(4) . . ?
N2 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 O1 C1 -85.9(2) . . . . ?
O3 Cd1 O1 C1 109.4(2) 4_566 . . . ?
N1 Cd1 O1 C1 -157.5(2) . . . . ?
O4 Cd1 O1 C1 42.3(3) 4_566 . . . ?
O2 Cd1 O1 C1 1.43(19) . . . . ?
C11 Cd1 O1 C1 89.9(2) 4_566 . . . ?
O1 Cd1 O2 C1 -1.44(19) . . . . ?
N2 Cd1 O2 C1 99.9(2) . . . . ?
O3 Cd1 O2 C1 -106.3(2) 4_566 . . . ?
N1 Cd1 O2 C1 35.7(3) . . . . ?
O4 Cd1 O2 C1 -164.07(19) 4_566 . . . ?
C11 Cd1 O2 C1 -137.43(19) 4_566 . . . ?
O1 Cd1 N1 C12 -77.7(3) . . . . ?
N2 Cd1 N1 C12 -179.1(3) . . . . ?
O3 Cd1 N1 C12 39.7(3) 4_566 . . . ?
O4 Cd1 N1 C12 93.0(3) 4_566 . . . ?
O2 Cd1 N1 C12 -107.7(3) . . . . ?
C11 Cd1 N1 C12 65.9(3) 4_566 . . . ?
O1 Cd1 N1 C16 101.5(2) . . . . ?
N2 Cd1 N1 C16 0.0(2) . . . . ?
O3 Cd1 N1 C16 -141.2(2) 4_566 . . . ?
O4 Cd1 N1 C16 -87.9(2) 4_566 . . . ?
O2 Cd1 N1 C16 71.4(3) . . . . ?
C11 Cd1 N1 C16 -115.0(2) 4_566 . . . ?
O1 Cd1 N2 C21 90.4(3) . . . . ?
O3 Cd1 N2 C21 -110.2(3) 4_566 . . . ?
N1 Cd1 N2 C21 180.0(3) . . . . ?
O4 Cd1 N2 C21 -69.0(3) 4_566 . . . ?
O2 Cd1 N2 C21 34.4(3) . . . . ?
C11 Cd1 N2 C21 -86.6(3) 4_566 . . . ?
O1 Cd1 N2 C17 -89.4(2) . . . . ?
O3 Cd1 N2 C17 70.0(3) 4_566 . . . ?
N1 Cd1 N2 C17 0.2(2) . . . . ?
O4 Cd1 N2 C17 111.2(2) 4_566 . . . ?
O2 Cd1 N2 C17 -145.4(2) . . . . ?
C11 Cd1 N2 C17 93.6(2) 4_566 . . . ?
Cd1 O2 C1 O1 2.5(3) . . . . ?
Cd1 O2 C1 C2 -177.1(3) . . . . ?
Cd1 O1 C1 O2 -2.7(3) . . . . ?
Cd1 O1 C1 C2 177.0(2) . . . . ?
O2 C1 C2 C3 -178.4(3) . . . . ?
O1 C1 C2 C3 1.9(5) . . . . ?
O2 C1 C2 C7 1.8(5) . . . . ?
O1 C1 C2 C7 -177.9(3) . . . . ?
C7 C2 C3 C4 1.7(5) . . . . ?
C1 C2 C3 C4 -178.1(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -2.1(5) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C4 C5 C6 C8 177.6(3) . . . . ?
C3 C2 C7 C6 -3.2(5) . . . . ?
C1 C2 C7 C6 176.6(3) . . . . ?
C5 C6 C7 C2 2.1(4) . . . . ?
C8 C6 C7 C2 -174.9(3) . . . . ?
C5 C6 C8 C10 -56.9(4) . . . 3_565 ?
C7 C6 C8 C10 120.1(3) . . . 3_565 ?
C5 C6 C8 C9 126.1(3) . . . . ?
C7 C6 C8 C9 -56.9(4) . . . . ?
C10 C8 C9 C10 -2.0(4) 3_565 . . . ?
C6 C8 C9 C10 175.0(3) . . . . ?
C10 C8 C9 C11 172.4(3) 3_565 . . . ?
C6 C8 C9 C11 -10.6(4) . . . . ?
C8 C9 C10 C8 2.0(5) . . . 3_565 ?
C11 C9 C10 C8 -172.5(3) . . . 3_565 ?
Cd1 O4 C11 O3 5.4(3) 4_565 . . . ?
Cd1 O4 C11 C9 -178.0(2) 4_565 . . . ?
Cd1 O3 C11 O4 -5.6(3) 4_565 . . . ?
Cd1 O3 C11 C9 177.7(2) 4_565 . . . ?
C10 C9 C11 O4 -50.3(4) . . . . ?
C8 C9 C11 O4 135.3(3) . . . . ?
C10 C9 C11 O3 126.5(3) . . . . ?
C8 C9 C11 O3 -48.0(4) . . . . ?
C10 C9 C11 Cd1 164(4) . . . 4_565 ?
C8 C9 C11 Cd1 -11(4) . . . 4_565 ?
C16 N1 C12 C13 -0.4(5) . . . . ?
Cd1 N1 C12 C13 178.8(3) . . . . ?
N1 C12 C13 C14 1.3(6) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C12 N1 C16 C15 -0.3(5) . . . . ?
Cd1 N1 C16 C15 -179.5(3) . . . . ?
C12 N1 C16 C17 178.9(3) . . . . ?
Cd1 N1 C16 C17 -0.2(4) . . . . ?
C14 C15 C16 N1 0.2(5) . . . . ?
C14 C15 C16 C17 -179.1(3) . . . . ?
C21 N2 C17 C18 -0.8(5) . . . . ?
Cd1 N2 C17 C18 179.0(3) . . . . ?
C21 N2 C17 C16 179.8(3) . . . . ?
Cd1 N2 C17 C16 -0.4(4) . . . . ?
N1 C16 C17 N2 0.4(4) . . . . ?
C15 C16 C17 N2 179.7(3) . . . . ?
N1 C16 C17 C18 -179.0(3) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
N2 C17 C18 C19 -0.6(6) . . . . ?
C16 C17 C18 C19 178.7(4) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C17 N2 C21 C20 1.5(6) . . . . ?
Cd1 N2 C21 C20 -178.3(3) . . . . ?
C19 C20 C21 N2 -0.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.081
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1045869'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H13 Cd N2 O4'
_chemical_formula_sum            'C21 H13 Cd N2 O4'
_chemical_formula_weight         469.73

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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   15.300(3)
_cell_length_b                   12.482(2)
_cell_length_c                   18.020(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.813(3)
_cell_angle_gamma                90.00
_cell_volume                     3441.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1568
_cell_measurement_theta_min      2.260
_cell_measurement_theta_max      22.673

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ω
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8395
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3027
_reflns_number_gt                2382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2

_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)+(0.0342P)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         3027
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0810
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
O4 O 0.70665(17) -0.1498(2) 1.00163(15) 0.0283(7) Uani 1 1 d . . .
C11 C 0.6852(3) -0.0507(4) 1.0025(2) 0.0260(10) Uani 1 1 d . . .
C9 C 0.5886(2) -0.0257(3) 0.9973(2) 0.0217(9) Uani 1 1 d . . .
C8 C 0.5503(3) 0.0336(3) 0.9388(2) 0.0248(9) Uani 1 1 d . . .
C10 C 0.5382(3) -0.0579(3) 1.0556(2) 0.0258(10) Uani 1 1 d . . .
H10 H 0.5645 -0.0979 1.0933 0.031 Uiso 1 1 calc R . .
C5 C 0.6007(3) 0.0669(3) 0.8724(2) 0.0243(10) Uani 1 1 d . . .
C6 C 0.6616(3) -0.0027(3) 0.8405(2) 0.0294(10) Uani 1 1 d . . .
H6 H 0.6697 -0.0708 0.8604 0.035 Uiso 1 1 calc R . .
Cd1 Cd 0.83700(2) 0.19522(3) 0.555821(16) 0.02958(12) Uani 1 1 d . . .
O2 O 0.8044(2) 0.0946(3) 0.65758(17) 0.0486(9) Uani 1 1 d . . .
N1 N 0.9836(2) 0.2305(3) 0.5850(2) 0.0386(10) Uani 1 1 d . . .
N2 N 0.9221(2) 0.1297(3) 0.46252(19) 0.0347(9) Uani 1 1 d . . .
C17 C 1.0440(3) 0.1940(4) 0.5374(3) 0.0374(12) Uani 1 1 d . . .
C16 C 1.0103(3) 0.1325(4) 0.4721(2) 0.0333(11) Uani 1 1 d . . .
C12 C 0.8886(3) 0.0804(4) 0.4036(3) 0.0426(12) Uani 1 1 d . . .
H12 H 0.8281 0.0785 0.3978 0.051 Uiso 1 1 calc R . .
C15 C 1.0644(3) 0.0828(4) 0.4206(3) 0.0438(13) Uani 1 1 d . . .
H15 H 1.1248 0.0837 0.4273 0.053 Uiso 1 1 calc R . .
C18 C 1.1320(3) 0.2107(4) 0.5492(3) 0.0514(14) Uani 1 1 d . . .
H18 H 1.1727 0.1837 0.5162 0.062 Uiso 1 1 calc R . .
C14 C 1.0274(3) 0.0322(4) 0.3598(3) 0.0494(14) Uani 1 1 d . . .
H14 H 1.0627 -0.0015 0.3253 0.059 Uiso 1 1 calc R . .
C13 C 0.9389(4) 0.0318(4) 0.3504(3) 0.0484(14) Uani 1 1 d . . .
H13 H 0.9130 -0.0006 0.3092 0.058 Uiso 1 1 calc R . .
C20 C 1.0985(4) 0.3053(5) 0.6589(3) 0.0661(17) Uani 1 1 d . . .
H20 H 1.1159 0.3432 0.7010 0.079 Uiso 1 1 calc R . .
C21 C 1.0117(4) 0.2856(4) 0.6441(3) 0.0570(15) Uani 1 1 d . . .
H21 H 0.9705 0.3119 0.6769 0.068 Uiso 1 1 calc R . .
C19 C 1.1586(4) 0.2677(5) 0.6102(3) 0.0653(17) Uani 1 1 d . . .
H19 H 1.2178 0.2809 0.6185 0.078 Uiso 1 1 calc R . .
O3 O 0.7375(2) 0.0229(2) 1.00950(18) 0.0418(8) Uani 1 1 d . . .
O1 O 0.7531(2) 0.2567(3) 0.66285(17) 0.0524(10) Uani 1 1 d . . .
C3 C 0.6386(3) 0.1966(4) 0.7799(2) 0.0374(12) Uani 1 1 d . . .
H3 H 0.6304 0.2643 0.7593 0.045 Uiso 1 1 calc R . .
C2 C 0.7004(3) 0.1289(3) 0.7503(2) 0.0280(10) Uani 1 1 d . . .
C7 C 0.7094(3) 0.0281(4) 0.7801(2) 0.0304(10) Uani 1 1 d . . .
H7 H 0.7485 -0.0199 0.7592 0.036 Uiso 1 1 calc R . .
C1 C 0.7569(3) 0.1637(4) 0.6862(2) 0.0319(11) Uani 1 1 d . . .
C4 C 0.5889(3) 0.1654(3) 0.8394(2) 0.0351(11) Uani 1 1 d . . .
H4 H 0.5467 0.2118 0.8576 0.042 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
O4 C11 1.280(5) . ?
O4 Cd1 2.280(3) 6_556 ?
O4 Cd1 2.289(3) 4_646 ?
C11 O3 1.224(5) . ?
C11 C9 1.511(5) . ?
C9 C10 1.373(5) . ?
C9 C8 1.409(5) . ?
C8 C10 1.392(5) 5_657 ?
C8 C5 1.492(5) . ?
C10 C8 1.392(5) 5_657 ?
C10 H10 0.9300 . ?
C5 C4 1.377(5) . ?
C5 C6 1.403(5) . ?
C6 C7 1.375(5) . ?
C6 H6 0.9300 . ?
Cd1 O4 2.280(3) 6 ?
Cd1 O2 2.283(3) . ?
Cd1 O4 2.289(3) 4_656 ?
Cd1 N2 2.292(3) . ?
Cd1 N1 2.339(4) . ?
Cd1 O1 2.454(3) . ?
O2 C1 1.245(5) . ?
N1 C21 1.334(6) . ?
N1 C17 1.349(6) . ?
N2 C12 1.324(6) . ?
N2 C16 1.360(5) . ?
C17 C18 1.376(6) . ?
C17 C16 1.490(6) . ?
C16 C15 1.398(6) . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C15 C14 1.380(7) . ?
C15 H15 0.9300 . ?
C18 C19 1.367(7) . ?
C18 H18 0.9300 . ?
C14 C13 1.362(7) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C20 C19 1.363(8) . ?
C20 C21 1.373(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
O1 C1 1.235(5) . ?
C3 C4 1.380(6) . ?
C3 C2 1.380(6) . ?
C3 H3 0.9300 . ?
C2 C7 1.374(6) . ?
C2 C1 1.518(6) . ?
C7 H7 0.9300 . ?
C4 H4 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
C11 O4 Cd1 117.3(3) . 6_556 ?
C11 O4 Cd1 138.5(3) . 4_646 ?
Cd1 O4 Cd1 103.37(11) 6_556 4_646 ?
O3 C11 O4 123.9(4) . . ?
O3 C11 C9 119.3(4) . . ?
O4 C11 C9 116.7(4) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 C11 116.8(4) . . ?
C8 C9 C11 123.4(4) . . ?
C10 C8 C9 117.1(4) 5_657 . ?
C10 C8 C5 120.8(4) 5_657 . ?
C9 C8 C5 122.1(4) . . ?
C9 C10 C8 123.3(4) . 5_657 ?
C9 C10 H10 118.4 . . ?
C8 C10 H10 118.4 5_657 . ?
C4 C5 C6 117.4(4) . . ?
C4 C5 C8 121.9(4) . . ?
C6 C5 C8 120.7(4) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O4 Cd1 O2 90.43(11) 6 . ?
O4 Cd1 O4 76.63(11) 6 4_656 ?
O2 Cd1 O4 139.67(11) . 4_656 ?
O4 Cd1 N2 95.70(12) 6 . ?
O2 Cd1 N2 121.70(13) . . ?
O4 Cd1 N2 97.76(12) 4_656 . ?
O4 Cd1 N1 166.82(12) 6 . ?
O2 Cd1 N1 98.21(13) . . ?
O4 Cd1 N1 102.43(12) 4_656 . ?
N2 Cd1 N1 71.30(13) . . ?
O4 Cd1 O1 87.16(11) 6 . ?
O2 Cd1 O1 54.43(11) . . ?
O4 Cd1 O1 86.50(11) 4_656 . ?
N2 Cd1 O1 175.32(13) . . ?
N1 Cd1 O1 105.96(13) . . ?
C1 O2 Cd1 95.0(3) . . ?
C21 N1 C17 117.8(4) . . ?
C21 N1 Cd1 125.0(3) . . ?
C17 N1 Cd1 117.2(3) . . ?
C12 N2 C16 119.1(4) . . ?
C12 N2 Cd1 122.5(3) . . ?
C16 N2 Cd1 118.1(3) . . ?
N1 C17 C18 121.9(5) . . ?
N1 C17 C16 116.3(4) . . ?
C18 C17 C16 121.8(5) . . ?
N2 C16 C15 120.0(4) . . ?
N2 C16 C17 116.5(4) . . ?
C15 C16 C17 123.5(4) . . ?
N2 C12 C13 123.3(5) . . ?
N2 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C19 C20 C21 118.2(6) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
N1 C21 C20 123.2(5) . . ?
N1 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C1 O1 Cd1 87.2(3) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C7 C2 C3 118.5(4) . . ?
C7 C2 C1 120.3(4) . . ?
C3 C2 C1 121.2(4) . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O1 C1 O2 122.3(4) . . ?
O1 C1 C2 120.3(4) . . ?
O2 C1 C2 117.3(4) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O4 C11 O3 22.5(5) 6_556 . . . ?
Cd1 O4 C11 O3 -144.8(3) 4_646 . . . ?
Cd1 O4 C11 C9 -155.1(3) 6_556 . . . ?
Cd1 O4 C11 C9 37.7(5) 4_646 . . . ?
O3 C11 C9 C10 -112.1(5) . . . . ?
O4 C11 C9 C10 65.6(5) . . . . ?
O3 C11 C9 C8 63.8(5) . . . . ?
O4 C11 C9 C8 -118.5(4) . . . . ?
C10 C9 C8 C10 0.9(6) . . . 5_657 ?
C11 C9 C8 C10 -174.9(4) . . . 5_657 ?
C10 C9 C8 C5 -177.4(4) . . . . ?
C11 C9 C8 C5 6.8(6) . . . . ?
C8 C9 C10 C8 -1.0(7) . . . 5_657 ?
C11 C9 C10 C8 175.1(4) . . . 5_657 ?
C10 C8 C5 C4 40.4(6) 5_657 . . . ?
C9 C8 C5 C4 -141.3(4) . . . . ?
C10 C8 C5 C6 -138.7(4) 5_657 . . . ?
C9 C8 C5 C6 39.5(6) . . . . ?
C4 C5 C6 C7 2.1(7) . . . . ?
C8 C5 C6 C7 -178.8(4) . . . . ?
O4 Cd1 O2 C1 -80.5(3) 6 . . . ?
O4 Cd1 O2 C1 -10.9(4) 4_656 . . . ?
N2 Cd1 O2 C1 -177.5(3) . . . . ?
N1 Cd1 O2 C1 109.4(3) . . . . ?
O1 Cd1 O2 C1 5.7(3) . . . . ?
O4 Cd1 N1 C21 166.6(5) 6 . . . ?
O2 Cd1 N1 C21 -63.0(4) . . . . ?
O4 Cd1 N1 C21 82.2(4) 4_656 . . . ?
N2 Cd1 N1 C21 176.3(4) . . . . ?
O1 Cd1 N1 C21 -7.7(4) . . . . ?
O4 Cd1 N1 C17 -12.1(7) 6 . . . ?
O2 Cd1 N1 C17 118.4(3) . . . . ?
O4 Cd1 N1 C17 -96.5(3) 4_656 . . . ?
N2 Cd1 N1 C17 -2.4(3) . . . . ?
O1 Cd1 N1 C17 173.6(3) . . . . ?
O4 Cd1 N2 C12 -2.5(4) 6 . . . ?
O2 Cd1 N2 C12 91.6(4) . . . . ?
O4 Cd1 N2 C12 -79.7(4) 4_656 . . . ?
N1 Cd1 N2 C12 179.7(4) . . . . ?
O1 Cd1 N2 C12 125.0(14) . . . . ?
O4 Cd1 N2 C16 -175.8(3) 6 . . . ?
O2 Cd1 N2 C16 -81.8(3) . . . . ?
O4 Cd1 N2 C16 106.9(3) 4_656 . . . ?
N1 Cd1 N2 C16 6.4(3) . . . . ?
O1 Cd1 N2 C16 -48.4(16) . . . . ?
C21 N1 C17 C18 1.0(7) . . . . ?
Cd1 N1 C17 C18 179.8(4) . . . . ?
C21 N1 C17 C16 179.8(4) . . . . ?
Cd1 N1 C17 C16 -1.5(5) . . . . ?
C12 N2 C16 C15 -0.7(6) . . . . ?
Cd1 N2 C16 C15 172.9(3) . . . . ?
C12 N2 C16 C17 177.0(4) . . . . ?
Cd1 N2 C16 C17 -9.4(5) . . . . ?
N1 C17 C16 N2 7.1(6) . . . . ?
C18 C17 C16 N2 -174.1(4) . . . . ?
N1 C17 C16 C15 -175.2(4) . . . . ?
C18 C17 C16 C15 3.5(7) . . . . ?
C16 N2 C12 C13 -0.5(7) . . . . ?
Cd1 N2 C12 C13 -173.8(4) . . . . ?
N2 C16 C15 C14 0.8(7) . . . . ?
C17 C16 C15 C14 -176.7(4) . . . . ?
N1 C17 C18 C19 -1.2(8) . . . . ?
C16 C17 C18 C19 -179.9(5) . . . . ?
C16 C15 C14 C13 0.3(7) . . . . ?
C15 C14 C13 C12 -1.5(8) . . . . ?
N2 C12 C13 C14 1.6(8) . . . . ?
C17 N1 C21 C20 -0.8(8) . . . . ?
Cd1 N1 C21 C20 -179.4(4) . . . . ?
C19 C20 C21 N1 0.8(9) . . . . ?
C21 C20 C19 C18 -1.0(9) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
O4 Cd1 O1 C1 86.9(3) 6 . . . ?
O2 Cd1 O1 C1 -5.7(3) . . . . ?
O4 Cd1 O1 C1 163.6(3) 4_656 . . . ?
N2 Cd1 O1 C1 -40.8(16) . . . . ?
N1 Cd1 O1 C1 -94.4(3) . . . . ?
C4 C3 C2 C7 2.0(7) . . . . ?
C4 C3 C2 C1 -178.4(4) . . . . ?
C3 C2 C7 C6 -3.5(7) . . . . ?
C1 C2 C7 C6 177.0(4) . . . . ?
C5 C6 C7 C2 1.4(7) . . . . ?
Cd1 O1 C1 O2 10.1(5) . . . . ?
Cd1 O1 C1 C2 -168.0(4) . . . . ?
Cd1 O2 C1 O1 -10.9(5) . . . . ?
Cd1 O2 C1 C2 167.3(3) . . . . ?
C7 C2 C1 O1 -174.9(4) . . . . ?
C3 C2 C1 O1 5.6(7) . . . . ?
C7 C2 C1 O2 7.0(6) . . . . ?
C3 C2 C1 O2 -172.6(4) . . . . ?
C6 C5 C4 C3 -3.5(7) . . . . ?
C8 C5 C4 C3 177.3(4) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.095
