# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1471368'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Cd Cl N6 O'
_chemical_formula_weight         402.11

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'
Cl Cl 0.1484 0.1585 '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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.476(2)
_cell_length_b                   9.029(2)
_cell_length_c                   10.274(3)
_cell_angle_alpha                73.979(3)
_cell_angle_beta                 85.725(3)
_cell_angle_gamma                84.377(3)
_cell_volume                     751.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2311
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      26.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             394
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3894
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2669
_reflns_number_gt                2434
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0383P)²+0.4618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2669
_refine_ls_number_parameters     190
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.052
_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 0.63547(3) 0.33288(3) 0.58687(2) 0.03760(11) Uani 1 1 d . . .
Cl1 Cl 0.86093(13) 0.29713(13) 0.73665(11) 0.0617(3) Uani 1 1 d . . .
O1 O 0.1549(18) 0.5873(12) -0.0111(10) 0.350(7) Uani 1 1 d . . .
H1A H 0.0665 0.5999 -0.0418 0.524 Uiso 1 1 d R . .
H1B H 0.1668 0.6043 0.0607 0.524 Uiso 1 1 d R . .
N1 N 0.8101(4) 0.2599(4) 0.4158(3) 0.0434(7) Uani 1 1 d . . .
N2 N 0.5787(3) 0.0859(3) 0.5582(3) 0.0320(6) Uani 1 1 d . . .
N3 N 0.4375(4) 0.2135(3) 0.7495(3) 0.0468(7) Uani 1 1 d . . .
N4 N 0.5569(4) 0.5847(4) 0.5899(3) 0.0514(8) Uani 1 1 d U . .
N5 N 0.5428(4) 0.6253(4) 0.6875(4) 0.0530(8) Uani 1 1 d U . .
N6 N 0.5345(5) 0.6740(5) 0.7817(4) 0.0814(13) Uani 1 1 d . . .
C1 C 0.9462(5) 0.3260(6) 0.3738(4) 0.0619(12) Uani 1 1 d . . .
H1 H 0.9559 0.4234 0.3850 0.074 Uiso 1 1 calc R . .
C2 C 1.0721(5) 0.2559(6) 0.3147(4) 0.0699(14) Uani 1 1 d . . .
H2 H 1.1639 0.3065 0.2845 0.084 Uiso 1 1 calc R . .
C3 C 1.0608(5) 0.1112(6) 0.3009(4) 0.0577(11) Uani 1 1 d . . .
H3 H 1.1465 0.0605 0.2646 0.069 Uiso 1 1 calc R . .
C4 C 0.9219(4) 0.0411(5) 0.3412(3) 0.0440(8) Uani 1 1 d . . .
H4 H 0.9120 -0.0574 0.3327 0.053 Uiso 1 1 calc R . .
C5 C 0.7961(4) 0.1208(4) 0.3948(3) 0.0343(7) Uani 1 1 d . . .
C6 C 0.6416(4) 0.0549(3) 0.4443(3) 0.0305(7) Uani 1 1 d . . .
C7 C 0.4422(4) 0.0332(3) 0.6170(3) 0.0311(7) Uani 1 1 d . . .
C8 C 0.3946(4) 0.0755(4) 0.7470(3) 0.0356(7) Uani 1 1 d . . .
C9 C 0.3196(5) -0.0221(4) 0.8576(3) 0.0463(9) Uani 1 1 d . . .
H9 H 0.2965 -0.1199 0.8553 0.056 Uiso 1 1 calc R . .
C10 C 0.2799(6) 0.0294(5) 0.9714(4) 0.0626(12) Uani 1 1 d . . .
H10 H 0.2289 -0.0331 1.0471 0.075 Uiso 1 1 calc R . .
C11 C 0.3166(6) 0.1742(6) 0.9714(4) 0.0763(15) Uani 1 1 d . . .
H11 H 0.2869 0.2127 1.0456 0.092 Uiso 1 1 calc R . .
C12 C 0.3977(6) 0.2612(5) 0.8606(4) 0.0679(13) Uani 1 1 d . . .
H12 H 0.4261 0.3574 0.8628 0.082 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 N4 2.314(3) . ?
Cd1 N3 2.390(3) . ?
Cd1 N1 2.403(3) . ?
Cd1 N2 2.426(3) . ?
Cd1 N4 2.443(3) 2_666 ?
Cd1 Cl1 2.4834(11) . ?
O1 H1A 0.8206 . ?
O1 H1B 0.8093 . ?
N1 C1 1.338(5) . ?
N1 C5 1.349(4) . ?
N2 C7 1.332(4) . ?
N2 C6 1.339(4) . ?
N3 C12 1.337(5) . ?
N3 C8 1.339(4) . ?
N4 N5 1.153(4) . ?
N4 Cd1 2.443(3) 2_666 ?
N5 N6 1.163(5) . ?
C1 C2 1.376(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.488(4) . ?
C6 C7 1.410(4) 2_656 ?
C7 C6 1.410(4) 2_656 ?
C7 C8 1.504(4) . ?
C8 C9 1.386(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 H12 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
N4 Cd1 N3 96.57(12) . . ?
N4 Cd1 N1 124.95(12) . . ?
N3 Cd1 N1 136.04(10) . . ?
N4 Cd1 N2 151.06(11) . . ?
N3 Cd1 N2 67.99(9) . . ?
N1 Cd1 N2 68.37(9) . . ?
N4 Cd1 N4 77.11(12) . 2_666 ?
N3 Cd1 N4 91.42(12) . 2_666 ?
N1 Cd1 N4 85.26(11) . 2_666 ?
N2 Cd1 N4 78.92(10) . 2_666 ?
N4 Cd1 Cl1 96.20(8) . . ?
N3 Cd1 Cl1 99.66(9) . . ?
N1 Cd1 Cl1 90.36(8) . . ?
N2 Cd1 Cl1 110.11(7) . . ?
N4 Cd1 Cl1 167.70(9) 2_666 . ?
H1A O1 H1B 120.3 . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Cd1 121.4(3) . . ?
C5 N1 Cd1 117.5(2) . . ?
C7 N2 C6 122.3(3) . . ?
C7 N2 Cd1 115.37(19) . . ?
C6 N2 Cd1 115.2(2) . . ?
C12 N3 C8 118.1(3) . . ?
C12 N3 Cd1 121.1(3) . . ?
C8 N3 Cd1 118.8(2) . . ?
N5 N4 Cd1 123.6(3) . . ?
N5 N4 Cd1 122.3(3) . 2_666 ?
Cd1 N4 Cd1 102.89(12) . 2_666 ?
N4 N5 N6 175.6(5) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 114.7(3) . . ?
C4 C5 C6 123.2(3) . . ?
N2 C6 C7 118.5(3) . 2_656 ?
N2 C6 C5 114.7(3) . . ?
C7 C6 C5 126.7(3) 2_656 . ?
N2 C7 C6 119.2(3) . 2_656 ?
N2 C7 C8 114.2(3) . . ?
C6 C7 C8 126.6(3) 2_656 . ?
N3 C8 C9 122.3(3) . . ?
N3 C8 C7 114.2(3) . . ?
C9 C8 C7 123.4(3) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N3 C12 C11 122.7(4) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?

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
N4 Cd1 N1 C1 47.1(4) . . . . ?
N3 Cd1 N1 C1 -155.1(3) . . . . ?
N2 Cd1 N1 C1 -162.3(3) . . . . ?
N4 Cd1 N1 C1 117.8(3) 2_666 . . . ?
Cl1 Cd1 N1 C1 -50.7(3) . . . . ?
N4 Cd1 N1 C5 -153.9(2) . . . . ?
N3 Cd1 N1 C5 3.9(3) . . . . ?
N2 Cd1 N1 C5 -3.3(2) . . . . ?
N4 Cd1 N1 C5 -83.2(3) 2_666 . . . ?
Cl1 Cd1 N1 C5 108.3(2) . . . . ?
N4 Cd1 N2 C7 -43.3(3) . . . . ?
N3 Cd1 N2 C7 18.2(2) . . . . ?
N1 Cd1 N2 C7 -167.1(2) . . . . ?
N4 Cd1 N2 C7 -77.9(2) 2_666 . . . ?
Cl1 Cd1 N2 C7 110.8(2) . . . . ?
N4 Cd1 N2 C6 107.8(3) . . . . ?
N3 Cd1 N2 C6 169.4(2) . . . . ?
N1 Cd1 N2 C6 -16.0(2) . . . . ?
N4 Cd1 N2 C6 73.3(2) 2_666 . . . ?
Cl1 Cd1 N2 C6 -98.0(2) . . . . ?
N4 Cd1 N3 C12 -41.1(4) . . . . ?
N1 Cd1 N3 C12 157.0(3) . . . . ?
N2 Cd1 N3 C12 164.2(4) . . . . ?
N4 Cd1 N3 C12 -118.3(4) 2_666 . . . ?
Cl1 Cd1 N3 C12 56.3(4) . . . . ?
N4 Cd1 N3 C8 155.1(3) . . . . ?
N1 Cd1 N3 C8 -6.7(4) . . . . ?
N2 Cd1 N3 C8 0.5(2) . . . . ?
N4 Cd1 N3 C8 78.0(3) 2_666 . . . ?
Cl1 Cd1 N3 C8 -107.4(3) . . . . ?
N3 Cd1 N4 N5 54.1(4) . . . . ?
N1 Cd1 N4 N5 -141.2(3) . . . . ?
N2 Cd1 N4 N5 109.3(3) . . . . ?
N4 Cd1 N4 N5 144.1(4) 2_666 . . . ?
Cl1 Cd1 N4 N5 -46.4(4) . . . . ?
N3 Cd1 N4 Cd1 -89.96(14) . . . 2_666 ?
N1 Cd1 N4 Cd1 74.73(17) . . . 2_666 ?
N2 Cd1 N4 Cd1 -34.8(3) . . . 2_666 ?
N4 Cd1 N4 Cd1 0.0 2_666 . . 2_666 ?
Cl1 Cd1 N4 Cd1 169.53(10) . . . 2_666 ?
C5 N1 C1 C2 -2.0(6) . . . . ?
Cd1 N1 C1 C2 156.9(4) . . . . ?
N1 C1 C2 C3 -1.7(7) . . . . ?
C1 C2 C3 C4 2.6(7) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C1 N1 C5 C4 5.0(5) . . . . ?
Cd1 N1 C5 C4 -154.8(3) . . . . ?
C1 N1 C5 C6 180.0(3) . . . . ?
Cd1 N1 C5 C6 20.2(4) . . . . ?
C3 C4 C5 N1 -4.0(5) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C7 N2 C6 C7 1.7(5) . . . 2_656 ?
Cd1 N2 C6 C7 -147.3(2) . . . 2_656 ?
C7 N2 C6 C5 -178.9(3) . . . . ?
Cd1 N2 C6 C5 32.1(3) . . . . ?
N1 C5 C6 N2 -35.2(4) . . . . ?
C4 C5 C6 N2 139.8(3) . . . . ?
N1 C5 C6 C7 144.2(3) . . . 2_656 ?
C4 C5 C6 C7 -40.9(5) . . . 2_656 ?
C6 N2 C7 C6 -1.7(5) . . . 2_656 ?
Cd1 N2 C7 C6 147.3(2) . . . 2_656 ?
C6 N2 C7 C8 177.8(3) . . . . ?
Cd1 N2 C7 C8 -33.3(3) . . . . ?
C12 N3 C8 C9 -4.0(6) . . . . ?
Cd1 N3 C8 C9 160.2(3) . . . . ?
C12 N3 C8 C7 179.0(4) . . . . ?
Cd1 N3 C8 C7 -16.8(4) . . . . ?
N2 C7 C8 N3 33.5(4) . . . . ?
C6 C7 C8 N3 -147.1(3) 2_656 . . . ?
N2 C7 C8 C9 -143.5(3) . . . . ?
C6 C7 C8 C9 35.9(5) 2_656 . . . ?
N3 C8 C9 C10 3.8(6) . . . . ?
C7 C8 C9 C10 -179.4(4) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C12 -2.7(8) . . . . ?
C8 N3 C12 C11 0.7(7) . . . . ?
Cd1 N3 C12 C11 -163.2(4) . . . . ?
C10 C11 C12 N3 2.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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 1471369'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H8 Cd N7 O3'
_chemical_formula_weight         410.65

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   6.3373(8)
_cell_length_b                   10.7022(14)
_cell_length_c                   11.3187(15)
_cell_angle_alpha                107.774(2)
_cell_angle_beta                 95.235(2)
_cell_angle_gamma                104.2870(10)
_cell_volume                     696.78(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1902
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.83

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             402
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3646
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2485
_reflns_number_gt                2257
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0317P)²+0.0285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2485
_refine_ls_number_parameters     208
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.086
_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 0.31429(4) 0.68616(2) 0.30908(2) 0.03522(10) Uani 1 1 d U . .
O1 O 0.3011(5) 0.7376(3) 0.1170(3) 0.0638(8) Uani 1 1 d U . .
O2 O 0.2791(5) 0.8962(3) 0.2794(3) 0.0649(8) Uani 1 1 d U . .
O3 O 0.2732(6) 0.9282(3) 0.0996(3) 0.0880(11) Uani 1 1 d . . .
N1 N 0.2981(4) 0.7910(3) 0.5245(3) 0.0370(6) Uani 1 1 d . . .
N2 N 0.3696(4) 0.5419(3) 0.4291(2) 0.0328(6) Uani 1 1 d . . .
N3 N 0.3311(4) 0.4704(3) 0.1780(2) 0.0354(6) Uani 1 1 d . . .
N4 N 0.2858(5) 0.8572(3) 0.1637(3) 0.0519(8) Uani 1 1 d . . .
N5 N 0.7060(5) 0.7545(3) 0.3534(3) 0.0504(8) Uani 1 1 d . . .
N6 N 0.8163(4) 0.6825(3) 0.3199(3) 0.0392(7) Uani 1 1 d . . .
N7 N 0.9255(5) 0.6090(3) 0.2829(3) 0.0523(8) Uani 1 1 d . . .
C1 C 0.2138(6) 0.8963(4) 0.5626(4) 0.0471(9) Uani 1 1 d . . .
H1 H 0.2127 0.9510 0.5127 0.056 Uiso 1 1 calc R . .
C2 C 0.1289(6) 0.9280(4) 0.6717(4) 0.0522(10) Uani 1 1 d . . .
H2 H 0.0746 1.0035 0.6959 0.063 Uiso 1 1 calc R . .
C3 C 0.1258(6) 0.8457(4) 0.7442(4) 0.0505(10) Uani 1 1 d . . .
H3 H 0.0674 0.8642 0.8180 0.061 Uiso 1 1 calc R . .
C4 C 0.2098(6) 0.7354(4) 0.7069(3) 0.0420(8) Uani 1 1 d . . .
H4 H 0.2045 0.6769 0.7534 0.050 Uiso 1 1 calc R . .
C5 C 0.3019(5) 0.7136(3) 0.5989(3) 0.0341(7) Uani 1 1 d . . .
C6 C 0.4111(5) 0.6027(3) 0.5539(3) 0.0314(7) Uani 1 1 d . . .
C7 C 0.4517(5) 0.4397(3) 0.3711(3) 0.0319(7) Uani 1 1 d . . .
C8 C 0.3775(5) 0.3819(3) 0.2314(3) 0.0314(7) Uani 1 1 d . . .
C9 C 0.3487(6) 0.2464(3) 0.1621(3) 0.0392(8) Uani 1 1 d . . .
H9 H 0.3746 0.1861 0.2020 0.047 Uiso 1 1 calc R . .
C10 C 0.2812(6) 0.2011(4) 0.0332(3) 0.0469(9) Uani 1 1 d . . .
H10 H 0.2638 0.1104 -0.0152 0.056 Uiso 1 1 calc R . .
C11 C 0.2402(6) 0.2921(4) -0.0226(3) 0.0503(9) Uani 1 1 d . . .
H11 H 0.1969 0.2647 -0.1095 0.060 Uiso 1 1 calc R . .
C12 C 0.2644(6) 0.4240(4) 0.0526(3) 0.0432(8) Uani 1 1 d . . .
H12 H 0.2328 0.4846 0.0146 0.052 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 N7 2.357(3) 1_455 ?
Cd1 N5 2.367(3) . ?
Cd1 N3 2.367(3) . ?
Cd1 N1 2.376(3) . ?
Cd1 O1 2.399(3) . ?
Cd1 N2 2.411(2) . ?
Cd1 O2 2.431(3) . ?
O1 N4 1.259(4) . ?
O2 N4 1.255(4) . ?
O3 N4 1.211(4) . ?
N1 C1 1.335(4) . ?
N1 C5 1.352(4) . ?
N2 C6 1.332(4) . ?
N2 C7 1.342(4) . ?
N3 C12 1.341(4) . ?
N3 C8 1.343(4) . ?
N5 N6 1.167(4) . ?
N6 N7 1.181(4) . ?
N7 Cd1 2.357(3) 1_655 ?
C1 C2 1.373(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.499(4) . ?
C6 C7 1.406(4) 2_666 ?
C7 C6 1.406(4) 2_666 ?
C7 C8 1.492(4) . ?
C8 C9 1.378(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(5) . ?
C11 H11 0.9300 . ?
C12 H12 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
N7 Cd1 N5 173.88(10) 1_455 . ?
N7 Cd1 N3 92.18(10) 1_455 . ?
N5 Cd1 N3 87.52(10) . . ?
N7 Cd1 N1 84.60(11) 1_455 . ?
N5 Cd1 N1 91.46(10) . . ?
N3 Cd1 N1 137.04(9) . . ?
N7 Cd1 O1 92.80(11) 1_455 . ?
N5 Cd1 O1 93.25(11) . . ?
N3 Cd1 O1 83.84(9) . . ?
N1 Cd1 O1 139.03(9) . . ?
N7 Cd1 N2 93.44(10) 1_455 . ?
N5 Cd1 N2 80.76(10) . . ?
N3 Cd1 N2 68.18(9) . . ?
N1 Cd1 N2 69.28(9) . . ?
O1 Cd1 N2 151.52(9) . . ?
N7 Cd1 O2 88.49(11) 1_455 . ?
N5 Cd1 O2 95.97(11) . . ?
N3 Cd1 O2 136.14(10) . . ?
N1 Cd1 O2 86.70(10) . . ?
O1 Cd1 O2 52.34(10) . . ?
N2 Cd1 O2 155.57(10) . . ?
N4 O1 Cd1 96.6(2) . . ?
N4 O2 Cd1 95.2(2) . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Cd1 122.1(2) . . ?
C5 N1 Cd1 116.3(2) . . ?
C6 N2 C7 122.6(3) . . ?
C6 N2 Cd1 115.23(19) . . ?
C7 N2 Cd1 115.1(2) . . ?
C12 N3 C8 117.6(3) . . ?
C12 N3 Cd1 122.6(2) . . ?
C8 N3 Cd1 119.1(2) . . ?
O3 N4 O2 122.6(4) . . ?
O3 N4 O1 121.6(4) . . ?
O2 N4 O1 115.8(3) . . ?
N6 N5 Cd1 125.0(3) . . ?
N5 N6 N7 178.3(3) . . ?
N6 N7 Cd1 123.1(3) . 1_655 ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 114.6(3) . . ?
C4 C5 C6 123.4(3) . . ?
N2 C6 C7 119.3(3) . 2_666 ?
N2 C6 C5 113.8(3) . . ?
C7 C6 C5 126.9(3) 2_666 . ?
N2 C7 C6 118.1(3) . 2_666 ?
N2 C7 C8 114.1(3) . . ?
C6 C7 C8 127.8(3) 2_666 . ?
N3 C8 C9 121.9(3) . . ?
N3 C8 C7 115.0(3) . . ?
C9 C8 C7 123.0(3) . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
N3 C12 C11 123.5(3) . . ?
N3 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?

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
N7 Cd1 O1 N4 86.8(2) 1_455 . . . ?
N5 Cd1 O1 N4 -94.2(2) . . . . ?
N3 Cd1 O1 N4 178.7(2) . . . . ?
N1 Cd1 O1 N4 1.8(3) . . . . ?
N2 Cd1 O1 N4 -170.73(19) . . . . ?
O2 Cd1 O1 N4 0.9(2) . . . . ?
N7 Cd1 O2 N4 -95.6(2) 1_455 . . . ?
N5 Cd1 O2 N4 88.6(2) . . . . ?
N3 Cd1 O2 N4 -4.0(3) . . . . ?
N1 Cd1 O2 N4 179.8(2) . . . . ?
O1 Cd1 O2 N4 -0.9(2) . . . . ?
N2 Cd1 O2 N4 169.4(2) . . . . ?
N7 Cd1 N1 C1 -68.6(3) 1_455 . . . ?
N5 Cd1 N1 C1 116.1(3) . . . . ?
N3 Cd1 N1 C1 -156.0(2) . . . . ?
O1 Cd1 N1 C1 19.4(3) . . . . ?
N2 Cd1 N1 C1 -164.4(3) . . . . ?
O2 Cd1 N1 C1 20.2(3) . . . . ?
N7 Cd1 N1 C5 88.6(2) 1_455 . . . ?
N5 Cd1 N1 C5 -86.7(2) . . . . ?
N3 Cd1 N1 C5 1.2(3) . . . . ?
O1 Cd1 N1 C5 176.6(2) . . . . ?
N2 Cd1 N1 C5 -7.2(2) . . . . ?
O2 Cd1 N1 C5 177.4(2) . . . . ?
N7 Cd1 N2 C6 -96.8(2) 1_455 . . . ?
N5 Cd1 N2 C6 81.2(2) . . . . ?
N3 Cd1 N2 C6 172.3(2) . . . . ?
N1 Cd1 N2 C6 -13.9(2) . . . . ?
O1 Cd1 N2 C6 160.9(2) . . . . ?
O2 Cd1 N2 C6 -2.8(4) . . . . ?
N7 Cd1 N2 C7 111.8(2) 1_455 . . . ?
N5 Cd1 N2 C7 -70.2(2) . . . . ?
N3 Cd1 N2 C7 20.8(2) . . . . ?
N1 Cd1 N2 C7 -165.3(2) . . . . ?
O1 Cd1 N2 C7 9.4(3) . . . . ?
O2 Cd1 N2 C7 -154.3(2) . . . . ?
N7 Cd1 N3 C12 72.1(3) 1_455 . . . ?
N5 Cd1 N3 C12 -114.0(3) . . . . ?
N1 Cd1 N3 C12 156.5(2) . . . . ?
O1 Cd1 N3 C12 -20.4(3) . . . . ?
N2 Cd1 N3 C12 165.0(3) . . . . ?
O2 Cd1 N3 C12 -17.9(3) . . . . ?
N7 Cd1 N3 C8 -97.7(2) 1_455 . . . ?
N5 Cd1 N3 C8 76.2(2) . . . . ?
N1 Cd1 N3 C8 -13.3(3) . . . . ?
O1 Cd1 N3 C8 169.8(2) . . . . ?
N2 Cd1 N3 C8 -4.8(2) . . . . ?
O2 Cd1 N3 C8 172.3(2) . . . . ?
Cd1 O2 N4 O3 179.7(3) . . . . ?
Cd1 O2 N4 O1 1.5(3) . . . . ?
Cd1 O1 N4 O3 -179.7(3) . . . . ?
Cd1 O1 N4 O2 -1.5(4) . . . . ?
N3 Cd1 N5 N6 -6.0(3) . . . . ?
N1 Cd1 N5 N6 131.0(3) . . . . ?
O1 Cd1 N5 N6 -89.7(3) . . . . ?
N2 Cd1 N5 N6 62.2(3) . . . . ?
O2 Cd1 N5 N6 -142.2(3) . . . . ?
C5 N1 C1 C2 -1.0(5) . . . . ?
Cd1 N1 C1 C2 155.9(3) . . . . ?
N1 C1 C2 C3 -1.4(6) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C1 N1 C5 C4 4.2(5) . . . . ?
Cd1 N1 C5 C4 -154.1(3) . . . . ?
C1 N1 C5 C6 -176.5(3) . . . . ?
Cd1 N1 C5 C6 25.3(4) . . . . ?
C3 C4 C5 N1 -4.7(5) . . . . ?
C3 C4 C5 C6 175.9(3) . . . . ?
C7 N2 C6 C7 0.8(5) . . . 2_666 ?
Cd1 N2 C6 C7 -148.3(2) . . . 2_666 ?
C7 N2 C6 C5 -179.6(3) . . . . ?
Cd1 N2 C6 C5 31.3(3) . . . . ?
N1 C5 C6 N2 -38.2(4) . . . . ?
C4 C5 C6 N2 141.2(3) . . . . ?
N1 C5 C6 C7 141.3(3) . . . 2_666 ?
C4 C5 C6 C7 -39.3(5) . . . 2_666 ?
C6 N2 C7 C6 -0.8(5) . . . 2_666 ?
Cd1 N2 C7 C6 148.3(2) . . . 2_666 ?
C6 N2 C7 C8 177.5(3) . . . . ?
Cd1 N2 C7 C8 -33.3(3) . . . . ?
C12 N3 C8 C9 -3.0(5) . . . . ?
Cd1 N3 C8 C9 167.4(2) . . . . ?
C12 N3 C8 C7 179.8(3) . . . . ?
Cd1 N3 C8 C7 -9.9(3) . . . . ?
N2 C7 C8 N3 28.9(4) . . . . ?
C6 C7 C8 N3 -152.9(3) 2_666 . . . ?
N2 C7 C8 C9 -148.3(3) . . . . ?
C6 C7 C8 C9 29.9(5) 2_666 . . . ?
N3 C8 C9 C10 3.4(5) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C8 C9 C10 C11 -1.3(5) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C8 N3 C12 C11 0.4(5) . . . . ?
Cd1 N3 C12 C11 -169.5(3) . . . . ?
C10 C11 C12 N3 1.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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 1471370'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H13 Cd N6 O3'
_chemical_formula_weight         425.70

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.5519(14)
_cell_length_b                   12.7771(17)
_cell_length_c                   11.4874(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.251(2)
_cell_angle_gamma                90.00
_cell_volume                     1546.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2194
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      24.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7424
_exptl_absorpt_correction_T_max  0.8694
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7853
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.24
_reflns_number_total             2806
_reflns_number_gt                2225
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0295P)²+0.2957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2806
_refine_ls_number_parameters     218
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0690
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.012
_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 0.18372(2) 0.57279(2) 0.74553(2) 0.02692(10) Uani 1 1 d . . .
O1 O 0.3765(3) 0.5852(3) 0.6529(2) 0.0554(9) Uani 1 1 d . . .
O2 O 0.2050(3) 0.6193(3) 0.5449(2) 0.0530(8) Uani 1 1 d . . .
O3 O 0.1008(3) 0.6764(2) 0.3201(2) 0.0567(8) Uani 1 1 d D . .
H3A H 0.1304 0.6591 0.3874 0.085 Uiso 1 1 d RD . .
H3B H 0.0257 0.6543 0.3026 0.085 Uiso 1 1 d RD . .
N1 N 0.3137(3) 0.5759(2) 0.9243(2) 0.0279(7) Uani 1 1 d . . .
N2 N 0.0599(2) 0.5545(2) 0.9190(2) 0.0246(7) Uani 1 1 d . . .
N3 N -0.0419(2) 0.5740(2) 0.6969(2) 0.0255(7) Uani 1 1 d . . .
N4 N 0.1675(3) 0.3895(3) 0.7450(3) 0.0530(10) Uani 1 1 d . . .
N5 N 0.2436(3) 0.3234(3) 0.7330(3) 0.0342(7) Uani 1 1 d . . .
N6 N 0.3192(3) 0.2584(3) 0.7184(3) 0.0431(9) Uani 1 1 d . . .
C1 C 0.4318(3) 0.6163(3) 0.9271(3) 0.0324(9) Uani 1 1 d . . .
H1 H 0.4707 0.6241 0.8570 0.039 Uiso 1 1 calc R . .
C2 C 0.4976(3) 0.6464(3) 1.0279(3) 0.0380(10) Uani 1 1 d . . .
H2 H 0.5801 0.6716 1.0264 0.046 Uiso 1 1 calc R . .
C3 C 0.4385(3) 0.6384(3) 1.1313(3) 0.0388(10) Uani 1 1 d . . .
H3 H 0.4804 0.6589 1.2009 0.047 Uiso 1 1 calc R . .
C4 C 0.3174(3) 0.5999(3) 1.1303(3) 0.0317(9) Uani 1 1 d . . .
H4 H 0.2753 0.5959 1.1991 0.038 Uiso 1 1 calc R . .
C5 C 0.2583(3) 0.5668(3) 1.0263(3) 0.0261(8) Uani 1 1 d . . .
C6 C 0.1242(3) 0.5264(3) 1.0170(3) 0.0240(8) Uani 1 1 d . . .
C7 C -0.0629(3) 0.5316(3) 0.8989(3) 0.0232(8) Uani 1 1 d . . .
C8 C -0.1206(3) 0.5732(3) 0.7869(3) 0.0253(8) Uani 1 1 d . . .
C9 C -0.2433(3) 0.6107(3) 0.7741(3) 0.0319(9) Uani 1 1 d . . .
H9 H -0.2927 0.6156 0.8384 0.038 Uiso 1 1 calc R . .
C10 C -0.2921(3) 0.6408(3) 0.6658(3) 0.0387(10) Uani 1 1 d . . .
H10 H -0.3748 0.6658 0.6556 0.046 Uiso 1 1 calc R . .
C11 C -0.2166(3) 0.6334(3) 0.5731(3) 0.0385(10) Uani 1 1 d . . .
H11 H -0.2489 0.6482 0.4979 0.046 Uiso 1 1 calc R . .
C12 C -0.0915(3) 0.6033(3) 0.5934(3) 0.0339(9) Uani 1 1 d . . .
H12 H -0.0391 0.6036 0.5309 0.041 Uiso 1 1 calc R . .
C13 C 0.3239(4) 0.6138(4) 0.5588(3) 0.0417(10) Uani 1 1 d . . .
C14 C 0.4041(4) 0.6418(4) 0.4585(4) 0.0660(15) Uani 1 1 d . . .
H14C H 0.4561 0.5831 0.4402 0.099 Uiso 1 1 calc R . .
H14B H 0.4574 0.7004 0.4800 0.099 Uiso 1 1 calc R . .
H14A H 0.3499 0.6598 0.3915 0.099 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 N4 2.348(4) . ?
Cd1 O1 2.354(3) . ?
Cd1 O2 2.403(3) . ?
Cd1 N1 2.405(3) . ?
Cd1 N6 2.407(4) 2_556 ?
Cd1 N3 2.415(3) . ?
Cd1 N2 2.455(3) . ?
O1 C13 1.242(5) . ?
O2 C13 1.258(5) . ?
O3 H3A 0.8464 . ?
O3 H3B 0.8540 . ?
N1 C5 1.343(4) . ?
N1 C1 1.347(4) . ?
N2 C6 1.330(4) . ?
N2 C7 1.336(4) . ?
N3 C12 1.326(4) . ?
N3 C8 1.362(4) . ?
N4 N5 1.179(4) . ?
N5 N6 1.171(4) . ?
N6 Cd1 2.407(4) 2_546 ?
C1 C2 1.370(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.504(4) . ?
C6 C7 1.405(4) 3_567 ?
C7 C6 1.405(4) 3_567 ?
C7 C8 1.489(5) . ?
C8 C9 1.381(5) . ?
C9 C10 1.374(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.511(5) . ?
C14 H14C 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14A 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cd1 O1 97.50(12) . . ?
N4 Cd1 O2 104.78(12) . . ?
O1 Cd1 O2 54.53(9) . . ?
N4 Cd1 N1 93.25(12) . . ?
O1 Cd1 N1 85.37(10) . . ?
O2 Cd1 N1 137.34(9) . . ?
N4 Cd1 N6 168.84(12) . 2_556 ?
O1 Cd1 N6 91.79(11) . 2_556 ?
O2 Cd1 N6 85.64(11) . 2_556 ?
N1 Cd1 N6 81.31(11) . 2_556 ?
N4 Cd1 N3 86.29(11) . . ?
O1 Cd1 N3 139.56(10) . . ?
O2 Cd1 N3 85.47(9) . . ?
N1 Cd1 N3 134.80(9) . . ?
N6 Cd1 N3 90.65(10) 2_556 . ?
N4 Cd1 N2 82.25(11) . . ?
O1 Cd1 N2 152.46(10) . . ?
O2 Cd1 N2 152.24(10) . . ?
N1 Cd1 N2 67.20(9) . . ?
N6 Cd1 N2 86.66(10) 2_556 . ?
N3 Cd1 N2 67.98(9) . . ?
C13 O1 Cd1 93.3(2) . . ?
C13 O2 Cd1 90.6(2) . . ?
H3A O3 H3B 114.7 . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Cd1 119.2(2) . . ?
C1 N1 Cd1 120.6(2) . . ?
C6 N2 C7 122.1(3) . . ?
C6 N2 Cd1 116.3(2) . . ?
C7 N2 Cd1 115.9(2) . . ?
C12 N3 C8 117.2(3) . . ?
C12 N3 Cd1 122.9(2) . . ?
C8 N3 Cd1 117.4(2) . . ?
N5 N4 Cd1 131.7(3) . . ?
N6 N5 N4 178.5(4) . . ?
N5 N6 Cd1 131.3(3) . 2_546 ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 122.9(3) . . ?
N2 C6 C7 119.5(3) . 3_567 ?
N2 C6 C5 113.6(3) . . ?
C7 C6 C5 126.9(3) 3_567 . ?
N2 C7 C6 118.4(3) . 3_567 ?
N2 C7 C8 114.6(3) . . ?
C6 C7 C8 126.9(3) 3_567 . ?
N3 C8 C9 121.6(3) . . ?
N3 C8 C7 114.9(3) . . ?
C9 C8 C7 123.4(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 123.6(3) . . ?
N3 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
O1 C13 O2 121.4(4) . . ?
O1 C13 C14 119.5(4) . . ?
O2 C13 C14 119.2(4) . . ?
C13 C14 H14C 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?

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
N4 Cd1 O1 C13 104.9(3) . . . . ?
O2 Cd1 O1 C13 2.1(3) . . . . ?
N1 Cd1 O1 C13 -162.4(3) . . . . ?
N6 Cd1 O1 C13 -81.2(3) 2_556 . . . ?
N3 Cd1 O1 C13 11.9(4) . . . . ?
N2 Cd1 O1 C13 -167.4(2) . . . . ?
N4 Cd1 O2 C13 -90.8(3) . . . . ?
O1 Cd1 O2 C13 -2.1(3) . . . . ?
N1 Cd1 O2 C13 21.1(3) . . . . ?
N6 Cd1 O2 C13 93.2(3) 2_556 . . . ?
N3 Cd1 O2 C13 -175.8(3) . . . . ?
N2 Cd1 O2 C13 167.5(2) . . . . ?
N4 Cd1 N1 C5 -80.3(3) . . . . ?
O1 Cd1 N1 C5 -177.6(3) . . . . ?
O2 Cd1 N1 C5 163.7(2) . . . . ?
N6 Cd1 N1 C5 89.9(3) 2_556 . . . ?
N3 Cd1 N1 C5 7.7(3) . . . . ?
N2 Cd1 N1 C5 -0.1(2) . . . . ?
N4 Cd1 N1 C1 119.2(3) . . . . ?
O1 Cd1 N1 C1 22.0(3) . . . . ?
O2 Cd1 N1 C1 3.2(3) . . . . ?
N6 Cd1 N1 C1 -70.6(3) 2_556 . . . ?
N3 Cd1 N1 C1 -152.8(3) . . . . ?
N2 Cd1 N1 C1 -160.6(3) . . . . ?
N4 Cd1 N2 C6 78.7(3) . . . . ?
O1 Cd1 N2 C6 -12.6(4) . . . . ?
O2 Cd1 N2 C6 -174.2(2) . . . . ?
N1 Cd1 N2 C6 -18.1(2) . . . . ?
N6 Cd1 N2 C6 -100.1(3) 2_556 . . . ?
N3 Cd1 N2 C6 167.9(3) . . . . ?
N4 Cd1 N2 C7 -75.1(3) . . . . ?
O1 Cd1 N2 C7 -166.5(2) . . . . ?
O2 Cd1 N2 C7 32.0(4) . . . . ?
N1 Cd1 N2 C7 -171.9(3) . . . . ?
N6 Cd1 N2 C7 106.1(2) 2_556 . . . ?
N3 Cd1 N2 C7 14.0(2) . . . . ?
N4 Cd1 N3 C12 -110.2(3) . . . . ?
O1 Cd1 N3 C12 -13.0(4) . . . . ?
O2 Cd1 N3 C12 -5.0(3) . . . . ?
N1 Cd1 N3 C12 158.9(3) . . . . ?
N6 Cd1 N3 C12 80.5(3) 2_556 . . . ?
N2 Cd1 N3 C12 166.7(3) . . . . ?
N4 Cd1 N3 C8 88.5(3) . . . . ?
O1 Cd1 N3 C8 -174.3(2) . . . . ?
O2 Cd1 N3 C8 -166.4(3) . . . . ?
N1 Cd1 N3 C8 -2.4(3) . . . . ?
N6 Cd1 N3 C8 -80.8(2) 2_556 . . . ?
N2 Cd1 N3 C8 5.3(2) . . . . ?
O1 Cd1 N4 N5 18.2(4) . . . . ?
O2 Cd1 N4 N5 73.4(4) . . . . ?
N1 Cd1 N4 N5 -67.5(4) . . . . ?
N6 Cd1 N4 N5 -127.9(6) 2_556 . . . ?
N3 Cd1 N4 N5 157.7(4) . . . . ?
N2 Cd1 N4 N5 -134.0(4) . . . . ?
C5 N1 C1 C2 1.1(6) . . . . ?
Cd1 N1 C1 C2 161.9(3) . . . . ?
N1 C1 C2 C3 -2.3(6) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C1 N1 C5 C4 1.7(5) . . . . ?
Cd1 N1 C5 C4 -159.3(3) . . . . ?
C1 N1 C5 C6 177.1(3) . . . . ?
Cd1 N1 C5 C6 16.0(4) . . . . ?
C3 C4 C5 N1 -3.3(6) . . . . ?
C3 C4 C5 C6 -178.2(4) . . . . ?
C7 N2 C6 C7 1.8(6) . . . 3_567 ?
Cd1 N2 C6 C7 -150.2(3) . . . 3_567 ?
C7 N2 C6 C5 -175.6(3) . . . . ?
Cd1 N2 C6 C5 32.3(4) . . . . ?
N1 C5 C6 N2 -32.1(4) . . . . ?
C4 C5 C6 N2 143.1(4) . . . . ?
N1 C5 C6 C7 150.7(3) . . . 3_567 ?
C4 C5 C6 C7 -34.1(6) . . . 3_567 ?
C6 N2 C7 C6 -1.8(6) . . . 3_567 ?
Cd1 N2 C7 C6 150.4(3) . . . 3_567 ?
C6 N2 C7 C8 177.5(3) . . . . ?
Cd1 N2 C7 C8 -30.3(4) . . . . ?
C12 N3 C8 C9 -6.2(5) . . . . ?
Cd1 N3 C8 C9 156.2(3) . . . . ?
C12 N3 C8 C7 175.3(3) . . . . ?
Cd1 N3 C8 C7 -22.2(4) . . . . ?
N2 C7 C8 N3 35.3(4) . . . . ?
C6 C7 C8 N3 -145.5(3) 3_567 . . . ?
N2 C7 C8 C9 -143.2(4) . . . . ?
C6 C7 C8 C9 36.0(6) 3_567 . . . ?
N3 C8 C9 C10 6.2(6) . . . . ?
C7 C8 C9 C10 -175.5(3) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C12 -4.8(6) . . . . ?
C8 N3 C12 C11 0.6(6) . . . . ?
Cd1 N3 C12 C11 -160.8(3) . . . . ?
C10 C11 C12 N3 4.9(6) . . . . ?
Cd1 O1 C13 O2 -3.9(5) . . . . ?
Cd1 O1 C13 C14 176.7(4) . . . . ?
Cd1 O2 C13 O1 3.8(5) . . . . ?
Cd1 O2 C13 C14 -176.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O2 0.85 2.00 2.844(4) 178.5 .
O3 H3B N4 0.85 2.16 3.007(5) 175.7 3_566

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1471371'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Cd3 N24'
_chemical_formula_weight         977.81

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'
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   C2/C
_symmetry_space_group_name_Hall  '-C 2yc'

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                   21.508(4)
_cell_length_b                   14.936(3)
_cell_length_c                   10.109(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.266(2)
_cell_angle_gamma                90.00
_cell_volume                     3233.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2024
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      24.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7971
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         24.98
_reflns_number_total             2828
_reflns_number_gt                2198
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0568P)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         2828
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.5000 0.10569(4) 1.2500 0.03649(19) Uani 1 2 d S . .
Cd2 Cd 0.416670(17) 0.21880(3) 0.96908(4) 0.03786(17) Uani 1 1 d . . .
N7 N 0.5148(2) 0.2045(3) 1.0782(5) 0.0443(12) Uani 1 1 d . . .
N5 N 0.3486(2) 0.1093(3) 1.1774(4) 0.0409(11) Uani 1 1 d . . .
N4 N 0.3986(2) 0.1225(3) 1.1404(4) 0.0396(11) Uani 1 1 d . . .
N8 N 0.5578(2) 0.2559(4) 1.0762(5) 0.0460(12) Uani 1 1 d . . .
N1 N 0.3555(2) 0.1465(3) 0.7862(4) 0.0380(11) Uani 1 1 d . . .
N9 N 0.5986(3) 0.3047(4) 1.0745(7) 0.0792(19) Uani 1 1 d . . .
N6 N 0.2998(3) 0.0965(4) 1.2114(6) 0.0748(19) Uani 1 1 d . . .
N2 N 0.30779(18) 0.2621(3) 0.9583(4) 0.0333(10) Uani 1 1 d . . .
N3 N 0.3967(2) 0.3586(3) 1.0846(4) 0.0422(11) Uani 1 1 d . . .
C6 C 0.2684(2) 0.2040(3) 0.8944(5) 0.0326(12) Uani 1 1 d . . .
C5 C 0.2932(2) 0.1636(4) 0.7741(5) 0.0340(12) Uani 1 1 d . . .
C2 C 0.3475(3) 0.1053(4) 0.5590(6) 0.0488(15) Uani 1 1 d . . .
H2 H 0.3671 0.0844 0.4868 0.059 Uiso 1 1 calc R . .
C1 C 0.3811(3) 0.1165(4) 0.6805(5) 0.0425(14) Uani 1 1 d . . .
H1 H 0.4234 0.1025 0.6886 0.051 Uiso 1 1 calc R . .
C3 C 0.2855(3) 0.1251(4) 0.5452(6) 0.0513(16) Uani 1 1 d . . .
H3 H 0.2625 0.1190 0.4632 0.062 Uiso 1 1 calc R . .
C4 C 0.2572(3) 0.1544(4) 0.6542(6) 0.0467(15) Uani 1 1 d . . .
H4 H 0.2147 0.1677 0.6473 0.056 Uiso 1 1 calc R . .
C8 C 0.3381(2) 0.3787(4) 1.1071(5) 0.0392(13) Uani 1 1 d . . .
C7 C 0.2909(2) 0.3104(4) 1.0612(5) 0.0337(12) Uani 1 1 d . . .
C12 C 0.4408(3) 0.4204(4) 1.1078(7) 0.0588(17) Uani 1 1 d . . .
H12 H 0.4820 0.4058 1.0958 0.071 Uiso 1 1 calc R . .
C9 C 0.3213(3) 0.4620(4) 1.1537(6) 0.0565(17) Uani 1 1 d . . .
H9 H 0.2803 0.4738 1.1704 0.068 Uiso 1 1 calc R . .
C11 C 0.4272(3) 0.5061(5) 1.1495(8) 0.070(2) Uani 1 1 d . . .
H11 H 0.4584 0.5493 1.1603 0.084 Uiso 1 1 calc R . .
C10 C 0.3670(3) 0.5268(4) 1.1746(8) 0.073(2) Uani 1 1 d . . .
H10 H 0.3573 0.5833 1.2051 0.088 Uiso 1 1 calc R . .
N10 N 0.5242(2) -0.0119(4) 1.1070(4) 0.0493(13) Uani 1 1 d . . .
N11 N 0.5000 0.0000 1.0000 0.0364(15) Uani 1 2 d S . .
N12 N 0.4561(3) 0.3001(4) 0.8077(5) 0.0615(16) Uani 1 1 d . . .
N13 N 0.5000 0.2967(4) 0.7500 0.0415(16) Uani 1 2 d S . .


_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 N7 2.323(5) 2_657 ?
Cd1 N7 2.323(5) . ?
Cd1 N10 2.363(5) 2_657 ?
Cd1 N10 2.363(5) . ?
Cd1 N4 2.366(4) . ?
Cd1 N4 2.366(4) 2_657 ?
Cd2 N12 2.261(5) . ?
Cd2 N7 2.300(5) . ?
Cd2 N4 2.312(4) . ?
Cd2 N2 2.422(4) . ?
Cd2 N1 2.422(4) . ?
Cd2 N3 2.449(5) . ?
N7 N8 1.204(7) . ?
N5 N6 1.149(7) . ?
N5 N4 1.188(6) . ?
N8 N9 1.141(7) . ?
N1 C1 1.325(7) . ?
N1 C5 1.358(6) . ?
N2 C6 1.337(6) . ?
N2 C7 1.344(6) . ?
N3 C12 1.329(7) . ?
N3 C8 1.336(7) . ?
C6 C7 1.406(7) 7_557 ?
C6 C5 1.499(7) . ?
C5 C4 1.385(7) . ?
C2 C3 1.362(8) . ?
C2 C1 1.376(8) . ?
C3 C4 1.378(8) . ?
C8 C9 1.389(8) . ?
C8 C7 1.482(7) . ?
C7 C6 1.406(7) 7_557 ?
C12 C11 1.388(9) . ?
C9 C10 1.381(9) . ?
C11 C10 1.376(9) . ?
N10 N11 1.171(5) . ?
N11 N10 1.171(5) 5_657 ?
N12 N13 1.155(5) . ?
N13 N12 1.155(5) 2_656 ?

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
N7 Cd1 N7 101.2(3) 2_657 . ?
N7 Cd1 N10 87.79(18) 2_657 2_657 ?
N7 Cd1 N10 169.26(17) . 2_657 ?
N7 Cd1 N10 169.26(17) 2_657 . ?
N7 Cd1 N10 87.79(18) . . ?
N10 Cd1 N10 84.0(3) 2_657 . ?
N7 Cd1 N4 95.67(16) 2_657 . ?
N7 Cd1 N4 76.51(16) . . ?
N10 Cd1 N4 96.86(16) 2_657 . ?
N10 Cd1 N4 92.18(17) . . ?
N7 Cd1 N4 76.50(16) 2_657 2_657 ?
N7 Cd1 N4 95.67(16) . 2_657 ?
N10 Cd1 N4 92.18(17) 2_657 2_657 ?
N10 Cd1 N4 96.86(16) . 2_657 ?
N4 Cd1 N4 167.8(2) . 2_657 ?
N12 Cd2 N7 90.41(19) . . ?
N12 Cd2 N4 167.17(18) . . ?
N7 Cd2 N4 78.04(16) . . ?
N12 Cd2 N2 104.44(17) . . ?
N7 Cd2 N2 152.55(16) . . ?
N4 Cd2 N2 88.39(15) . . ?
N12 Cd2 N1 84.39(19) . . ?
N7 Cd2 N1 137.29(16) . . ?
N4 Cd2 N1 100.24(16) . . ?
N2 Cd2 N1 68.24(14) . . ?
N12 Cd2 N3 88.85(18) . . ?
N7 Cd2 N3 92.53(16) . . ?
N4 Cd2 N3 97.14(16) . . ?
N2 Cd2 N3 65.35(14) . . ?
N1 Cd2 N3 129.56(15) . . ?
N8 N7 Cd2 127.2(4) . . ?
N8 N7 Cd1 125.2(4) . . ?
Cd2 N7 Cd1 103.56(19) . . ?
N6 N5 N4 179.0(6) . . ?
N5 N4 Cd2 123.9(4) . . ?
N5 N4 Cd1 131.1(4) . . ?
Cd2 N4 Cd1 101.88(17) . . ?
N9 N8 N7 179.9(8) . . ?
C1 N1 C5 118.1(5) . . ?
C1 N1 Cd2 122.0(4) . . ?
C5 N1 Cd2 116.6(3) . . ?
C6 N2 C7 121.2(4) . . ?
C6 N2 Cd2 114.6(3) . . ?
C7 N2 Cd2 115.9(3) . . ?
C12 N3 C8 118.9(5) . . ?
C12 N3 Cd2 121.5(4) . . ?
C8 N3 Cd2 118.9(3) . . ?
N2 C6 C7 119.9(5) . 7_557 ?
N2 C6 C5 113.3(4) . . ?
C7 C6 C5 126.7(5) 7_557 . ?
N1 C5 C4 121.9(5) . . ?
N1 C5 C6 115.1(4) . . ?
C4 C5 C6 122.5(5) . . ?
C3 C2 C1 119.6(6) . . ?
N1 C1 C2 122.5(5) . . ?
C2 C3 C4 119.2(5) . . ?
C3 C4 C5 118.6(5) . . ?
N3 C8 C9 122.5(5) . . ?
N3 C8 C7 114.9(5) . . ?
C9 C8 C7 122.1(5) . . ?
N2 C7 C6 118.8(5) . 7_557 ?
N2 C7 C8 112.7(4) . . ?
C6 C7 C8 128.3(5) 7_557 . ?
N3 C12 C11 121.8(6) . . ?
C10 C9 C8 118.5(6) . . ?
C10 C11 C12 119.4(6) . . ?
C11 C10 C9 118.8(6) . . ?
N11 N10 Cd1 110.4(3) . . ?
N10 N11 N10 179.997(1) . 5_657 ?
N13 N12 Cd2 135.9(5) . . ?
N12 N13 N12 174.9(9) . 2_656 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1471372'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 Cd2 N14 O7'
_chemical_formula_weight         853.35

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 '
_symmetry_space_group_name_Hall  '-C 2yc'

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                   24.090(2)
_cell_length_b                   14.7011(14)
_cell_length_c                   20.418(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.3110(10)
_cell_angle_gamma                90.00
_cell_volume                     6111.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3407
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3360
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7299
_exptl_absorpt_correction_T_max  0.8677
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15634
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5527
_reflns_number_gt                3914
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0309P)²+4.3249P] 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         5527
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.179286(14) 0.48806(2) 0.132107(18) 0.03634(10) Uani 1 1 d . . .
Cd2 Cd 0.202967(14) 0.487645(19) 0.444018(18) 0.03694(10) Uani 1 1 d . . .
O1 O 0.28606(17) 0.5659(2) 0.2087(2) 0.0734(11) Uani 1 1 d . . .
O2 O 0.28546(16) 0.4303(2) 0.1687(2) 0.0641(10) Uani 1 1 d . . .
O3 O 0.37808(17) 0.4977(3) 0.2469(2) 0.0950(15) Uani 1 1 d . . .
O4 O 0.10965(16) 0.5910(2) 0.3819(2) 0.0664(10) Uani 1 1 d . . .
O5 O 0.20432(17) 0.6465(2) 0.4644(2) 0.0721(11) Uani 1 1 d . . .
O6 O 0.11922(17) 0.7347(2) 0.4057(2) 0.0704(11) Uani 1 1 d . . .
O7 O 0.3859(4) 0.4021(7) 0.4134(6) 0.263(5) Uani 1 1 d . . .
H7 H 0.3444 0.4192 0.3858 0.394 Uiso 1 1 d R . .
N1 N 0.13539(17) 0.3441(2) 0.0728(2) 0.0444(9) Uani 1 1 d . . .
N2 N 0.05989(15) 0.4841(2) 0.06371(19) 0.0331(8) Uani 1 1 d . . .
N3 N 0.13424(16) 0.6217(2) 0.1593(2) 0.0397(9) Uani 1 1 d . . .
N4 N 0.16341(18) 0.5573(2) 0.0216(2) 0.0461(9) Uani 1 1 d . . .
N5 N 0.12551(18) 0.6196(3) -0.0029(2) 0.0454(9) Uani 1 1 d . . .
N6 N 0.0896(2) 0.6796(3) -0.0264(3) 0.0735(14) Uani 1 1 d . . .
N7 N 0.31810(19) 0.4980(3) 0.2095(2) 0.0594(12) Uani 1 1 d . . .
N8 N 0.2067(2) 0.4295(3) 0.2496(2) 0.0562(11) Uani 1 1 d . . .
N9 N 0.22147(19) 0.4737(3) 0.3039(3) 0.0492(10) Uani 1 1 d . . .
N10 N 0.2365(2) 0.5183(3) 0.3596(3) 0.0597(12) Uani 1 1 d . . .
N11 N 0.12665(16) 0.3843(2) 0.3420(2) 0.0370(8) Uani 1 1 d . . .
N12 N 0.24303(16) 0.3317(2) 0.4661(2) 0.0372(8) Uani 1 1 d . . .
N13 N 0.31460(16) 0.4777(2) 0.5464(2) 0.0391(8) Uani 1 1 d . . .
N14 N 0.1443(2) 0.6591(3) 0.4173(3) 0.0536(10) Uani 1 1 d . . .
C1 C 0.1723(2) 0.2686(3) 0.0959(3) 0.0628(15) Uani 1 1 d . . .
H1 H 0.2177 0.2752 0.1233 0.075 Uiso 1 1 calc R . .
C2 C 0.1470(3) 0.1825(3) 0.0814(3) 0.0651(15) Uani 1 1 d . . .
H2 H 0.1746 0.1321 0.0992 0.078 Uiso 1 1 calc R . .
C3 C 0.0799(3) 0.1720(3) 0.0399(3) 0.0592(14) Uani 1 1 d . . .
H3 H 0.0613 0.1143 0.0299 0.071 Uiso 1 1 calc R . .
C4 C 0.0407(2) 0.2482(3) 0.0136(3) 0.0453(11) Uani 1 1 d . . .
H4 H -0.0048 0.2428 -0.0151 0.054 Uiso 1 1 calc R . .
C5 C 0.0699(2) 0.3327(3) 0.0305(2) 0.0378(10) Uani 1 1 d . . .
C6 C 0.0315(2) 0.4195(3) 0.0096(2) 0.0353(10) Uani 1 1 d . . .
C7 C 0.03023(18) 0.5636(3) 0.0572(2) 0.0333(9) Uani 1 1 d . . .
C8 C 0.06849(19) 0.6239(3) 0.1260(2) 0.0359(10) Uani 1 1 d . . .
C9 C 0.0385(2) 0.6755(3) 0.1553(3) 0.0471(12) Uani 1 1 d . . .
H9 H -0.0069 0.6745 0.1318 0.057 Uiso 1 1 calc R . .
C10 C 0.0769(2) 0.7279(3) 0.2196(3) 0.0617(14) Uani 1 1 d . . .
H10A H 0.0581 0.7622 0.2410 0.074 Uiso 1 1 calc R . .
C11 C 0.1437(2) 0.7293(3) 0.2520(3) 0.0652(16) Uani 1 1 d . . .
H11 H 0.1706 0.7665 0.2943 0.078 Uiso 1 1 calc R . .
C12 C 0.1702(2) 0.6743(3) 0.2206(3) 0.0567(13) Uani 1 1 d . . .
H12 H 0.2155 0.6741 0.2436 0.068 Uiso 1 1 calc R . .
C13 C 0.0800(2) 0.4156(3) 0.2726(3) 0.0480(12) Uani 1 1 d . . .
H13 H 0.0672 0.4761 0.2685 0.058 Uiso 1 1 calc R . .
C14 C 0.0501(2) 0.3631(4) 0.2070(3) 0.0588(14) Uani 1 1 d . . .
H14 H 0.0170 0.3869 0.1598 0.071 Uiso 1 1 calc R . .
C15 C 0.0700(2) 0.2743(3) 0.2126(3) 0.0568(13) Uani 1 1 d . . .
H15 H 0.0514 0.2375 0.1688 0.068 Uiso 1 1 calc R . .
C16 C 0.1179(2) 0.2405(3) 0.2836(3) 0.0502(12) Uani 1 1 d . . .
H16 H 0.1321 0.1807 0.2884 0.060 Uiso 1 1 calc R . .
C17 C 0.1447(2) 0.2967(3) 0.3475(3) 0.0403(10) Uani 1 1 d . . .
C18 C 0.19753(19) 0.2671(3) 0.4272(2) 0.0361(10) Uani 1 1 d . . .
C19 C 0.2958(2) 0.3167(3) 0.5371(3) 0.0384(10) Uani 1 1 d . . .
C20 C 0.3430(2) 0.3954(3) 0.5684(2) 0.0385(10) Uani 1 1 d . . .
C21 C 0.4100(2) 0.3838(3) 0.6117(3) 0.0485(12) Uani 1 1 d . . .
H21 H 0.4282 0.3259 0.6248 0.058 Uiso 1 1 calc R . .
C22 C 0.4497(2) 0.4603(3) 0.6354(3) 0.0547(13) Uani 1 1 d . . .
H22 H 0.4952 0.4545 0.6642 0.066 Uiso 1 1 calc R . .
C23 C 0.4213(2) 0.5445(3) 0.6160(3) 0.0588(14) Uani 1 1 d . . .
H23 H 0.4470 0.5968 0.6326 0.071 Uiso 1 1 calc R . .
C24 C 0.3537(2) 0.5505(3) 0.5714(3) 0.0485(12) Uani 1 1 d . . .
H24 H 0.3346 0.6079 0.5581 0.058 Uiso 1 1 calc R . .
C25 C 0.4354(4) 0.4244(7) 0.4053(5) 0.145(4) Uani 1 1 d . . .
H25A H 0.4191 0.4606 0.3593 0.218 Uiso 1 1 d R . .
H25B H 0.4675 0.4587 0.4497 0.218 Uiso 1 1 d R . .
H25C H 0.4553 0.3700 0.4009 0.218 Uiso 1 1 d 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 N8 2.290(4) . ?
Cd1 N4 2.313(4) . ?
Cd1 N1 2.386(3) . ?
Cd1 O2 2.404(3) . ?
Cd1 N2 2.436(3) . ?
Cd1 N3 2.447(3) . ?
Cd1 O1 2.464(3) . ?
Cd2 N10 2.306(4) . ?
Cd2 N4 2.338(3) 6_566 ?
Cd2 N13 2.369(3) . ?
Cd2 O5 2.370(3) . ?
Cd2 O4 2.433(3) . ?
Cd2 N12 2.435(3) . ?
Cd2 N11 2.435(3) . ?
O1 N7 1.256(5) . ?
O2 N7 1.266(5) . ?
O3 N7 1.221(5) . ?
O4 N14 1.256(5) . ?
O5 N14 1.250(5) . ?
O6 N14 1.226(4) . ?
O7 C25 1.331(9) . ?
O7 H7 0.8813 . ?
N1 C1 1.341(5) . ?
N1 C5 1.344(5) . ?
N2 C6 1.335(5) . ?
N2 C7 1.339(5) . ?
N3 C12 1.325(5) . ?
N3 C8 1.350(5) . ?
N4 N5 1.198(5) . ?
N4 Cd2 2.338(3) 6_565 ?
N5 N6 1.146(5) . ?
N8 N9 1.163(5) . ?
N9 N10 1.190(5) . ?
N11 C13 1.334(5) . ?
N11 C17 1.345(5) . ?
N12 C19 1.341(5) . ?
N12 C18 1.342(5) . ?
N13 C24 1.334(5) . ?
N13 C20 1.344(5) . ?
C1 C2 1.366(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.498(5) . ?
C6 C7 1.402(5) 5_565 ?
C7 C6 1.402(5) 5_565 ?
C7 C8 1.491(5) . ?
C8 C9 1.385(6) . ?
C9 C10 1.369(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.371(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.498(6) . ?
C18 C19 1.396(5) 7_556 ?
C19 C18 1.396(5) 7_556 ?
C19 C20 1.504(5) . ?
C20 C21 1.373(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9617 . ?
C25 H25B 0.9613 . ?
C25 H25C 0.9614 . ?

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
N8 Cd1 N4 173.00(14) . . ?
N8 Cd1 N1 89.97(14) . . ?
N4 Cd1 N1 95.63(13) . . ?
N8 Cd1 O2 83.07(13) . . ?
N4 Cd1 O2 92.98(12) . . ?
N1 Cd1 O2 87.35(12) . . ?
N8 Cd1 N2 100.50(13) . . ?
N4 Cd1 N2 85.54(12) . . ?
N1 Cd1 N2 67.72(11) . . ?
O2 Cd1 N2 154.69(12) . . ?
N8 Cd1 N3 88.76(14) . . ?
N4 Cd1 N3 90.33(12) . . ?
N1 Cd1 N3 134.19(11) . . ?
O2 Cd1 N3 137.75(12) . . ?
N2 Cd1 N3 67.56(11) . . ?
N8 Cd1 O1 83.75(14) . . ?
N4 Cd1 O1 89.27(13) . . ?
N1 Cd1 O1 139.73(12) . . ?
O2 Cd1 O1 52.44(12) . . ?
N2 Cd1 O1 152.52(11) . . ?
N3 Cd1 O1 85.54(12) . . ?
N10 Cd2 N4 173.86(13) . 6_566 ?
N10 Cd2 N13 89.15(14) . . ?
N4 Cd2 N13 93.80(13) 6_566 . ?
N10 Cd2 O5 87.81(14) . . ?
N4 Cd2 O5 97.55(13) 6_566 . ?
N13 Cd2 O5 90.18(12) . . ?
N10 Cd2 O4 94.82(14) . . ?
N4 Cd2 O4 86.10(13) 6_566 . ?
N13 Cd2 O4 142.66(11) . . ?
O5 Cd2 O4 53.02(11) . . ?
N10 Cd2 N12 93.41(13) . . ?
N4 Cd2 N12 82.73(12) 6_566 . ?
N13 Cd2 N12 68.16(11) . . ?
O5 Cd2 N12 158.27(12) . . ?
O4 Cd2 N12 148.07(11) . . ?
N10 Cd2 N11 83.61(13) . . ?
N4 Cd2 N11 90.48(12) 6_566 . ?
N13 Cd2 N11 134.27(11) . . ?
O5 Cd2 N11 134.29(12) . . ?
O4 Cd2 N11 83.04(11) . . ?
N12 Cd2 N11 67.31(11) . . ?
N7 O1 Cd1 93.7(3) . . ?
N7 O2 Cd1 96.3(3) . . ?
N14 O4 Cd2 93.1(3) . . ?
N14 O5 Cd2 96.3(3) . . ?
C25 O7 H7 129.4 . . ?
C1 N1 C5 116.9(4) . . ?
C1 N1 Cd1 121.7(3) . . ?
C5 N1 Cd1 119.1(2) . . ?
C6 N2 C7 121.9(3) . . ?
C6 N2 Cd1 114.6(3) . . ?
C7 N2 Cd1 116.1(2) . . ?
C12 N3 C8 117.4(4) . . ?
C12 N3 Cd1 122.5(3) . . ?
C8 N3 Cd1 116.6(2) . . ?
N5 N4 Cd1 115.9(3) . . ?
N5 N4 Cd2 115.3(3) . 6_565 ?
Cd1 N4 Cd2 128.45(16) . 6_565 ?
N6 N5 N4 179.5(5) . . ?
O3 N7 O1 121.6(5) . . ?
O3 N7 O2 121.3(5) . . ?
O1 N7 O2 117.1(4) . . ?
N9 N8 Cd1 123.9(3) . . ?
N8 N9 N10 179.5(5) . . ?
N9 N10 Cd2 123.9(3) . . ?
C13 N11 C17 118.0(4) . . ?
C13 N11 Cd2 121.0(3) . . ?
C17 N11 Cd2 117.6(3) . . ?
C19 N12 C18 121.8(3) . . ?
C19 N12 Cd2 114.0(3) . . ?
C18 N12 Cd2 116.0(3) . . ?
C24 N13 C20 117.7(4) . . ?
C24 N13 Cd2 121.7(3) . . ?
C20 N13 Cd2 119.1(3) . . ?
O6 N14 O5 122.1(4) . . ?
O6 N14 O4 120.3(4) . . ?
O5 N14 O4 117.7(4) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C4 119.0(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 C6 114.2(3) . . ?
C4 C5 C6 122.8(4) . . ?
N2 C6 C7 119.1(3) . 5_565 ?
N2 C6 C5 114.0(3) . . ?
C7 C6 C5 126.8(4) 5_565 . ?
N2 C7 C6 118.9(3) . 5_565 ?
N2 C7 C8 113.4(3) . . ?
C6 C7 C8 127.7(3) 5_565 . ?
N3 C8 C9 122.5(4) . . ?
N3 C8 C7 115.4(3) . . ?
C9 C8 C7 122.0(4) . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 C12 118.7(4) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 123.3(4) . . ?
N3 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N11 C13 C14 123.3(4) . . ?
N11 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C15 118.4(5) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N11 C17 C16 121.9(4) . . ?
N11 C17 C18 114.7(4) . . ?
C16 C17 C18 123.4(4) . . ?
N12 C18 C19 119.1(4) . 7_556 ?
N12 C18 C17 112.9(3) . . ?
C19 C18 C17 128.0(4) 7_556 . ?
N12 C19 C18 119.1(4) . 7_556 ?
N12 C19 C20 113.5(4) . . ?
C18 C19 C20 127.4(4) 7_556 . ?
N13 C20 C21 122.7(4) . . ?
N13 C20 C19 114.5(4) . . ?
C21 C20 C19 122.6(4) . . ?
C20 C21 C22 118.5(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 118.7(4) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N13 C24 C23 123.0(4) . . ?
N13 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
O7 C25 H25A 109.4 . . ?
O7 C25 H25B 109.6 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.4 . . ?
H25A C25 H25C 109.4 . . ?
H25B C25 H25C 109.5 . . ?

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
N8 Cd1 O1 N7 82.2(3) . . . . ?
N4 Cd1 O1 N7 -98.2(3) . . . . ?
N1 Cd1 O1 N7 -0.3(4) . . . . ?
O2 Cd1 O1 N7 -3.9(3) . . . . ?
N2 Cd1 O1 N7 -177.1(3) . . . . ?
N3 Cd1 O1 N7 171.4(3) . . . . ?
N8 Cd1 O2 N7 -83.6(3) . . . . ?
N4 Cd1 O2 N7 90.6(3) . . . . ?
N1 Cd1 O2 N7 -173.9(3) . . . . ?
N2 Cd1 O2 N7 176.5(3) . . . . ?
N3 Cd1 O2 N7 -3.1(4) . . . . ?
O1 Cd1 O2 N7 3.9(3) . . . . ?
N10 Cd2 O4 N14 -83.0(3) . . . . ?
N4 Cd2 O4 N14 103.0(3) 6_566 . . . ?
N13 Cd2 O4 N14 11.9(4) . . . . ?
O5 Cd2 O4 N14 0.6(3) . . . . ?
N12 Cd2 O4 N14 172.6(2) . . . . ?
N11 Cd2 O4 N14 -166.0(3) . . . . ?
N10 Cd2 O5 N14 97.1(3) . . . . ?
N4 Cd2 O5 N14 -79.9(3) 6_566 . . . ?
N13 Cd2 O5 N14 -173.7(3) . . . . ?
O4 Cd2 O5 N14 -0.6(3) . . . . ?
N12 Cd2 O5 N14 -169.1(3) . . . . ?
N11 Cd2 O5 N14 18.3(4) . . . . ?
N8 Cd1 N1 C1 -58.5(4) . . . . ?
N4 Cd1 N1 C1 117.3(4) . . . . ?
O2 Cd1 N1 C1 24.5(4) . . . . ?
N2 Cd1 N1 C1 -159.9(4) . . . . ?
N3 Cd1 N1 C1 -146.8(4) . . . . ?
O1 Cd1 N1 C1 21.7(5) . . . . ?
N8 Cd1 N1 C5 103.8(3) . . . . ?
N4 Cd1 N1 C5 -80.4(3) . . . . ?
O2 Cd1 N1 C5 -173.1(3) . . . . ?
N2 Cd1 N1 C5 2.5(3) . . . . ?
N3 Cd1 N1 C5 15.6(4) . . . . ?
O1 Cd1 N1 C5 -175.9(3) . . . . ?
N8 Cd1 N2 C6 -106.7(3) . . . . ?
N4 Cd1 N2 C6 76.9(3) . . . . ?
N1 Cd1 N2 C6 -21.1(3) . . . . ?
O2 Cd1 N2 C6 -10.6(4) . . . . ?
N3 Cd1 N2 C6 169.1(3) . . . . ?
O1 Cd1 N2 C6 156.6(3) . . . . ?
N8 Cd1 N2 C7 102.6(3) . . . . ?
N4 Cd1 N2 C7 -73.9(3) . . . . ?
N1 Cd1 N2 C7 -171.8(3) . . . . ?
O2 Cd1 N2 C7 -161.4(3) . . . . ?
N3 Cd1 N2 C7 18.3(3) . . . . ?
O1 Cd1 N2 C7 5.9(4) . . . . ?
N8 Cd1 N3 C12 58.9(4) . . . . ?
N4 Cd1 N3 C12 -114.2(4) . . . . ?
N1 Cd1 N3 C12 147.6(3) . . . . ?
O2 Cd1 N3 C12 -19.4(4) . . . . ?
N2 Cd1 N3 C12 160.8(4) . . . . ?
O1 Cd1 N3 C12 -25.0(4) . . . . ?
N8 Cd1 N3 C8 -99.6(3) . . . . ?
N4 Cd1 N3 C8 87.3(3) . . . . ?
N1 Cd1 N3 C8 -10.9(4) . . . . ?
O2 Cd1 N3 C8 -177.9(3) . . . . ?
N2 Cd1 N3 C8 2.3(3) . . . . ?
O1 Cd1 N3 C8 176.5(3) . . . . ?
N1 Cd1 N4 N5 115.9(3) . . . . ?
O2 Cd1 N4 N5 -156.5(3) . . . . ?
N2 Cd1 N4 N5 48.9(3) . . . . ?
N3 Cd1 N4 N5 -18.6(3) . . . . ?
O1 Cd1 N4 N5 -104.1(3) . . . . ?
N1 Cd1 N4 Cd2 -57.0(2) . . . 6_565 ?
O2 Cd1 N4 Cd2 30.6(2) . . . 6_565 ?
N2 Cd1 N4 Cd2 -124.0(2) . . . 6_565 ?
N3 Cd1 N4 Cd2 168.5(2) . . . 6_565 ?
O1 Cd1 N4 Cd2 83.0(2) . . . 6_565 ?
Cd1 O1 N7 O3 -174.5(4) . . . . ?
Cd1 O1 N7 O2 6.5(4) . . . . ?
Cd1 O2 N7 O3 174.3(4) . . . . ?
Cd1 O2 N7 O1 -6.7(4) . . . . ?
N1 Cd1 N8 N9 -166.1(4) . . . . ?
O2 Cd1 N8 N9 106.6(4) . . . . ?
N2 Cd1 N8 N9 -98.8(4) . . . . ?
N3 Cd1 N8 N9 -31.9(4) . . . . ?
O1 Cd1 N8 N9 53.7(4) . . . . ?
N13 Cd2 N10 N9 122.1(4) . . . . ?
O5 Cd2 N10 N9 -147.7(4) . . . . ?
O4 Cd2 N10 N9 -95.1(4) . . . . ?
N12 Cd2 N10 N9 54.0(4) . . . . ?
N11 Cd2 N10 N9 -12.7(4) . . . . ?
N10 Cd2 N11 C13 -64.1(3) . . . . ?
N4 Cd2 N11 C13 117.6(3) 6_566 . . . ?
N13 Cd2 N11 C13 -146.7(3) . . . . ?
O5 Cd2 N11 C13 16.5(4) . . . . ?
O4 Cd2 N11 C13 31.5(3) . . . . ?
N12 Cd2 N11 C13 -160.5(4) . . . . ?
N10 Cd2 N11 C17 94.9(3) . . . . ?
N4 Cd2 N11 C17 -83.5(3) 6_566 . . . ?
N13 Cd2 N11 C17 12.3(4) . . . . ?
O5 Cd2 N11 C17 175.5(3) . . . . ?
O4 Cd2 N11 C17 -169.5(3) . . . . ?
N12 Cd2 N11 C17 -1.6(3) . . . . ?
N10 Cd2 N12 C19 109.7(3) . . . . ?
N4 Cd2 N12 C19 -75.0(3) 6_566 . . . ?
N13 Cd2 N12 C19 22.0(3) . . . . ?
O5 Cd2 N12 C19 17.1(5) . . . . ?
O4 Cd2 N12 C19 -145.5(3) . . . . ?
N11 Cd2 N12 C19 -168.6(3) . . . . ?
N10 Cd2 N12 C18 -101.1(3) . . . . ?
N4 Cd2 N12 C18 74.1(3) 6_566 . . . ?
N13 Cd2 N12 C18 171.2(3) . . . . ?
O5 Cd2 N12 C18 166.3(3) . . . . ?
O4 Cd2 N12 C18 3.7(4) . . . . ?
N11 Cd2 N12 C18 -19.5(3) . . . . ?
N10 Cd2 N13 C24 67.8(3) . . . . ?
N4 Cd2 N13 C24 -117.6(3) 6_566 . . . ?
O5 Cd2 N13 C24 -20.0(3) . . . . ?
O4 Cd2 N13 C24 -29.0(4) . . . . ?
N12 Cd2 N13 C24 161.8(4) . . . . ?
N11 Cd2 N13 C24 148.0(3) . . . . ?
N10 Cd2 N13 C20 -97.5(3) . . . . ?
N4 Cd2 N13 C20 77.1(3) 6_566 . . . ?
O5 Cd2 N13 C20 174.7(3) . . . . ?
O4 Cd2 N13 C20 165.7(3) . . . . ?
N12 Cd2 N13 C20 -3.5(3) . . . . ?
N11 Cd2 N13 C20 -17.2(4) . . . . ?
Cd2 O5 N14 O6 -179.5(4) . . . . ?
Cd2 O5 N14 O4 1.0(4) . . . . ?
Cd2 O4 N14 O6 179.5(4) . . . . ?
Cd2 O4 N14 O5 -1.0(4) . . . . ?
C5 N1 C1 C2 -2.8(8) . . . . ?
Cd1 N1 C1 C2 159.9(4) . . . . ?
N1 C1 C2 C3 0.9(9) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C1 N1 C5 C4 2.8(7) . . . . ?
Cd1 N1 C5 C4 -160.3(3) . . . . ?
C1 N1 C5 C6 177.4(4) . . . . ?
Cd1 N1 C5 C6 14.2(5) . . . . ?
C3 C4 C5 N1 -1.1(7) . . . . ?
C3 C4 C5 C6 -175.2(4) . . . . ?
C7 N2 C6 C7 2.1(6) . . . 5_565 ?
Cd1 N2 C6 C7 -146.8(3) . . . 5_565 ?
C7 N2 C6 C5 -175.1(4) . . . . ?
Cd1 N2 C6 C5 36.0(4) . . . . ?
N1 C5 C6 N2 -33.7(5) . . . . ?
C4 C5 C6 N2 140.9(4) . . . . ?
N1 C5 C6 C7 149.4(4) . . . 5_565 ?
C4 C5 C6 C7 -36.1(7) . . . 5_565 ?
C6 N2 C7 C6 -2.1(6) . . . 5_565 ?
Cd1 N2 C7 C6 146.4(3) . . . 5_565 ?
C6 N2 C7 C8 176.4(4) . . . . ?
Cd1 N2 C7 C8 -35.1(4) . . . . ?
C12 N3 C8 C9 -2.7(6) . . . . ?
Cd1 N3 C8 C9 156.9(3) . . . . ?
C12 N3 C8 C7 179.9(4) . . . . ?
Cd1 N3 C8 C7 -20.4(4) . . . . ?
N2 C7 C8 N3 37.2(5) . . . . ?
C6 C7 C8 N3 -144.5(4) 5_565 . . . ?
N2 C7 C8 C9 -140.2(4) . . . . ?
C6 C7 C8 C9 38.1(6) 5_565 . . . ?
N3 C8 C9 C10 1.6(7) . . . . ?
C7 C8 C9 C10 178.8(4) . . . . ?
C8 C9 C10 C11 1.3(8) . . . . ?
C9 C10 C11 C12 -2.9(8) . . . . ?
C8 N3 C12 C11 1.0(7) . . . . ?
Cd1 N3 C12 C11 -157.4(4) . . . . ?
C10 C11 C12 N3 1.8(8) . . . . ?
C17 N11 C13 C14 -0.3(7) . . . . ?
Cd2 N11 C13 C14 158.6(4) . . . . ?
N11 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C13 N11 C17 C16 2.1(6) . . . . ?
Cd2 N11 C17 C16 -157.5(3) . . . . ?
C13 N11 C17 C18 179.6(4) . . . . ?
Cd2 N11 C17 C18 20.0(5) . . . . ?
C15 C16 C17 N11 -2.1(7) . . . . ?
C15 C16 C17 C18 -179.3(4) . . . . ?
C19 N12 C18 C19 2.2(7) . . . 7_556 ?
Cd2 N12 C18 C19 -144.4(3) . . . 7_556 ?
C19 N12 C18 C17 -177.1(4) . . . . ?
Cd2 N12 C18 C17 36.3(4) . . . . ?
N11 C17 C18 N12 -37.5(5) . . . . ?
C16 C17 C18 N12 140.0(4) . . . . ?
N11 C17 C18 C19 143.4(4) . . . 7_556 ?
C16 C17 C18 C19 -39.2(7) . . . 7_556 ?
C18 N12 C19 C18 -2.2(7) . . . 7_556 ?
Cd2 N12 C19 C18 145.0(3) . . . 7_556 ?
C18 N12 C19 C20 176.2(4) . . . . ?
Cd2 N12 C19 C20 -36.6(4) . . . . ?
C24 N13 C20 C21 -3.4(7) . . . . ?
Cd2 N13 C20 C21 162.4(3) . . . . ?
C24 N13 C20 C19 -179.3(4) . . . . ?
Cd2 N13 C20 C19 -13.4(5) . . . . ?
N12 C19 C20 N13 33.7(5) . . . . ?
C18 C19 C20 N13 -148.0(4) 7_556 . . . ?
N12 C19 C20 C21 -142.1(4) . . . . ?
C18 C19 C20 C21 36.1(7) 7_556 . . . ?
N13 C20 C21 C22 1.9(7) . . . . ?
C19 C20 C21 C22 177.4(4) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
C21 C22 C23 C24 -1.9(8) . . . . ?
C20 N13 C24 C23 2.3(7) . . . . ?
Cd2 N13 C24 C23 -163.2(4) . . . . ?
C22 C23 C24 N13 0.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.083
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1471373'
_audit_update_record             
;
2016-04-26 deposited with the CCDC.
2016-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 Cd2 N12 O2'
_chemical_formula_weight         604.15

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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.076(8)
_cell_length_b                   12.914(8)
_cell_length_c                   11.690(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.749(8)
_cell_angle_gamma                90.00
_cell_volume                     1909(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1706
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.19

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6008
_exptl_absorpt_correction_T_max  0.7724
_exptl_absorpt_process_details   'SADABS(sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9712
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3448
_reflns_number_gt                2511
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0244P)²+0.1258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00057(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3448
_refine_ls_number_parameters     273
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.004
_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 0.74053(3) 0.16470(3) 0.57547(3) 0.03403(14) Uani 1 1 d U . .
Cd2 Cd 0.86475(3) 0.34969(3) 0.39666(4) 0.04227(15) Uani 1 1 d . . .
O1 O 0.9156(3) 0.2374(3) 0.5735(4) 0.0502(10) Uani 1 1 d . . .
O2 O 0.8618(3) 0.2637(3) 0.7338(3) 0.0454(9) Uani 1 1 d U . .
N1 N 0.7636(3) 0.0203(3) 0.4591(4) 0.0357(10) Uani 1 1 d . . .
N2 N 0.5758(3) 0.0702(3) 0.4940(4) 0.0330(10) Uani 1 1 d . . .
N3 N 0.5915(3) 0.2524(3) 0.6099(4) 0.0331(10) Uani 1 1 d . . .
N4 N 0.7170(3) 0.2717(3) 0.4117(4) 0.0422(12) Uani 1 1 d . . .
N5 N 0.6323(4) 0.3116(3) 0.3716(4) 0.0457(12) Uani 1 1 d . . .
N6 N 0.5507(4) 0.3485(4) 0.3315(5) 0.0786(19) Uani 1 1 d . . .
N7 N 0.7784(4) 0.4457(3) 0.2350(4) 0.0543(14) Uani 1 1 d . . .
N8 N 0.7428(4) 0.5323(4) 0.2240(4) 0.0490(12) Uani 1 1 d . . .
N9 N 0.7103(4) 0.6146(4) 0.2115(5) 0.0729(18) Uani 1 1 d . . .
N10 N 1.0353(4) 0.3764(4) 0.4029(6) 0.0793(19) Uani 1 1 d . . .
N11 N 1.0916(4) 0.4440(4) 0.4448(4) 0.0477(12) Uani 1 1 d . . .
N12 N 1.1515(4) 0.5096(4) 0.4814(5) 0.0640(16) Uani 1 1 d . . .
C1 C 0.8508(4) 0.0117(4) 0.4192(5) 0.0460(14) Uani 1 1 d . . .
H1 H 0.9080 0.0546 0.4515 0.055 Uiso 1 1 calc R . .
C2 C 0.8596(4) -0.0569(4) 0.3337(6) 0.0524(16) Uani 1 1 d . . .
H2 H 0.9216 -0.0608 0.3089 0.063 Uiso 1 1 calc R . .
C3 C 0.7762(4) -0.1194(4) 0.2851(5) 0.0477(15) Uani 1 1 d . . .
H3 H 0.7804 -0.1667 0.2265 0.057 Uiso 1 1 calc R . .
C4 C 0.6859(4) -0.1118(4) 0.3238(5) 0.0396(13) Uani 1 1 d . . .
H4 H 0.6279 -0.1535 0.2908 0.048 Uiso 1 1 calc R . .
C5 C 0.6813(4) -0.0427(3) 0.4112(5) 0.0317(12) Uani 1 1 d . . .
C6 C 0.5859(3) -0.0275(3) 0.4591(4) 0.0300(12) Uani 1 1 d . . .
C7 C 0.4929(4) 0.1002(4) 0.5336(4) 0.0334(12) Uani 1 1 d . . .
C8 C 0.4943(4) 0.2135(3) 0.5622(4) 0.0316(12) Uani 1 1 d . . .
C9 C 0.4045(4) 0.2743(4) 0.5384(5) 0.0428(14) Uani 1 1 d . . .
H9 H 0.3387 0.2457 0.5033 0.051 Uiso 1 1 calc R . .
C10 C 0.4139(5) 0.3780(4) 0.5675(5) 0.0516(16) Uani 1 1 d . . .
H10 H 0.3552 0.4214 0.5503 0.062 Uiso 1 1 calc R . .
C11 C 0.5132(5) 0.4157(4) 0.6229(5) 0.0523(16) Uani 1 1 d . . .
H11 H 0.5213 0.4841 0.6484 0.063 Uiso 1 1 calc R . .
C12 C 0.5994(5) 0.3518(4) 0.6400(5) 0.0463(15) Uani 1 1 d . . .
H12 H 0.6660 0.3791 0.6741 0.056 Uiso 1 1 calc R . .
C13 C 0.9296(4) 0.2760(4) 0.6753(6) 0.0428(15) Uani 1 1 d . . .
C14 C 1.0261(4) 0.3357(4) 0.7282(6) 0.0565(17) Uani 1 1 d . . .
H14A H 1.0598 0.3077 0.8046 0.085 Uiso 1 1 calc R . .
H14B H 1.0078 0.4068 0.7366 0.085 Uiso 1 1 calc R . .
H14C H 1.0737 0.3316 0.6780 0.085 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 N7 2.299(5) 4_566 ?
Cd1 N4 2.318(4) . ?
Cd1 N1 2.372(4) . ?
Cd1 N3 2.375(4) . ?
Cd1 N2 2.448(4) . ?
Cd1 O2 2.466(4) . ?
Cd1 O1 2.480(4) . ?
Cd2 N4 2.225(4) . ?
Cd2 N10 2.239(5) . ?
Cd2 N7 2.301(5) . ?
Cd2 N12 2.352(5) 3_766 ?
Cd2 O2 2.395(4) 4_565 ?
Cd2 O1 2.474(4) . ?
O1 C13 1.260(7) . ?
O2 C13 1.260(6) . ?
O2 Cd2 2.395(4) 4_566 ?
N1 C1 1.343(6) . ?
N1 C5 1.351(6) . ?
N2 C7 1.340(6) . ?
N2 C6 1.342(5) . ?
N3 C12 1.329(5) . ?
N3 C8 1.348(6) . ?
N4 N5 1.204(6) . ?
N5 N6 1.153(6) . ?
N7 N8 1.206(6) . ?
N7 Cd1 2.299(5) 4_565 ?
N8 N9 1.140(6) . ?
N10 N11 1.167(6) . ?
N11 N12 1.159(6) . ?
N12 Cd2 2.352(5) 3_766 ?
C1 C2 1.362(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.506(6) . ?
C6 C7 1.412(6) 3_656 ?
C7 C6 1.412(6) 3_656 ?
C7 C8 1.500(6) . ?
C8 C9 1.381(6) . ?
C9 C10 1.380(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.370(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.474(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cd1 N4 174.80(17) 4_566 . ?
N7 Cd1 N1 86.88(16) 4_566 . ?
N4 Cd1 N1 90.26(16) . . ?
N7 Cd1 N3 100.06(16) 4_566 . ?
N4 Cd1 N3 85.04(15) . . ?
N1 Cd1 N3 134.54(13) . . ?
N7 Cd1 N2 89.59(16) 4_566 . ?
N4 Cd1 N2 93.30(14) . . ?
N1 Cd1 N2 67.21(13) . . ?
N3 Cd1 N2 67.97(14) . . ?
N7 Cd1 O2 75.41(15) 4_566 . ?
N4 Cd1 O2 103.62(14) . . ?
N1 Cd1 O2 133.37(13) . . ?
N3 Cd1 O2 91.39(14) . . ?
N2 Cd1 O2 152.21(14) . . ?
N7 Cd1 O1 103.50(16) 4_566 . ?
N4 Cd1 O1 72.26(14) . . ?
N1 Cd1 O1 92.28(13) . . ?
N3 Cd1 O1 128.34(13) . . ?
N2 Cd1 O1 155.25(14) . . ?
O2 Cd1 O1 52.54(13) . . ?
N4 Cd2 N10 160.87(19) . . ?
N4 Cd2 N7 93.09(17) . . ?
N10 Cd2 N7 102.7(2) . . ?
N4 Cd2 N12 95.00(17) . 3_766 ?
N10 Cd2 N12 96.00(18) . 3_766 ?
N7 Cd2 N12 88.88(18) . 3_766 ?
N4 Cd2 O2 86.98(15) . 4_565 ?
N10 Cd2 O2 86.24(17) . 4_565 ?
N7 Cd2 O2 76.79(15) . 4_565 ?
N12 Cd2 O2 165.63(16) 3_766 4_565 ?
N4 Cd2 O1 73.91(14) . . ?
N10 Cd2 O1 90.55(19) . . ?
N7 Cd2 O1 166.73(15) . . ?
N12 Cd2 O1 89.59(17) 3_766 . ?
O2 Cd2 O1 104.61(14) 4_565 . ?
C13 O1 Cd2 120.0(3) . . ?
C13 O1 Cd1 93.1(3) . . ?
Cd2 O1 Cd1 100.21(13) . . ?
C13 O2 Cd2 129.6(3) . 4_566 ?
C13 O2 Cd1 93.7(4) . . ?
Cd2 O2 Cd1 99.01(13) 4_566 . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Cd1 120.5(3) . . ?
C5 N1 Cd1 120.5(3) . . ?
C7 N2 C6 121.8(4) . . ?
C7 N2 Cd1 115.5(3) . . ?
C6 N2 Cd1 116.3(3) . . ?
C12 N3 C8 118.1(4) . . ?
C12 N3 Cd1 119.6(4) . . ?
C8 N3 Cd1 118.7(3) . . ?
N5 N4 Cd2 120.5(4) . . ?
N5 N4 Cd1 119.5(4) . . ?
Cd2 N4 Cd1 113.56(18) . . ?
N6 N5 N4 178.7(6) . . ?
N8 N7 Cd1 119.4(4) . 4_565 ?
N8 N7 Cd2 133.1(4) . . ?
Cd1 N7 Cd2 106.95(19) 4_565 . ?
N9 N8 N7 178.3(7) . . ?
N11 N10 Cd2 130.2(5) . . ?
N12 N11 N10 175.5(6) . . ?
N11 N12 Cd2 129.1(4) . 3_766 ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 114.5(4) . . ?
C4 C5 C6 124.1(4) . . ?
N2 C6 C7 118.5(4) . 3_656 ?
N2 C6 C5 113.0(4) . . ?
C7 C6 C5 128.4(4) 3_656 . ?
N2 C7 C6 119.6(4) . 3_656 ?
N2 C7 C8 113.2(4) . . ?
C6 C7 C8 127.1(4) 3_656 . ?
N3 C8 C9 122.4(4) . . ?
N3 C8 C7 114.3(4) . . ?
C9 C8 C7 123.2(5) . . ?
C8 C9 C10 118.9(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 118.1(5) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N3 C12 C11 122.6(5) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
O2 C13 O1 120.6(5) . . ?
O2 C13 C14 119.0(6) . . ?
O1 C13 C14 120.4(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
N4 Cd2 O1 C13 -101.4(4) . . . . ?
N10 Cd2 O1 C13 90.0(4) . . . . ?
N7 Cd2 O1 C13 -89.4(7) . . . . ?
N12 Cd2 O1 C13 -6.0(4) 3_766 . . . ?
O2 Cd2 O1 C13 176.2(4) 4_565 . . . ?
N4 Cd2 O1 Cd1 -1.73(14) . . . . ?
N10 Cd2 O1 Cd1 -170.41(17) . . . . ?
N7 Cd2 O1 Cd1 10.2(7) . . . . ?
N12 Cd2 O1 Cd1 93.60(16) 3_766 . . . ?
O2 Cd2 O1 Cd1 -84.15(15) 4_565 . . . ?
N7 Cd1 O1 C13 -60.2(3) 4_566 . . . ?
N4 Cd1 O1 C13 123.0(3) . . . . ?
N1 Cd1 O1 C13 -147.5(3) . . . . ?
N3 Cd1 O1 C13 54.6(4) . . . . ?
N2 Cd1 O1 C13 179.6(3) . . . . ?
O2 Cd1 O1 C13 -0.9(3) . . . . ?
N7 Cd1 O1 Cd2 178.55(14) 4_566 . . . ?
N4 Cd1 O1 Cd2 1.68(14) . . . . ?
N1 Cd1 O1 Cd2 91.22(15) . . . . ?
N3 Cd1 O1 Cd2 -66.7(2) . . . . ?
N2 Cd1 O1 Cd2 58.3(3) . . . . ?
O2 Cd1 O1 Cd2 -122.14(19) . . . . ?
N7 Cd1 O2 C13 121.1(3) 4_566 . . . ?
N4 Cd1 O2 C13 -53.6(3) . . . . ?
N1 Cd1 O2 C13 50.0(4) . . . . ?
N3 Cd1 O2 C13 -138.9(3) . . . . ?
N2 Cd1 O2 C13 -179.5(3) . . . . ?
O1 Cd1 O2 C13 0.9(3) . . . . ?
N7 Cd1 O2 Cd2 -9.97(15) 4_566 . . 4_566 ?
N4 Cd1 O2 Cd2 175.29(14) . . . 4_566 ?
N1 Cd1 O2 Cd2 -81.1(2) . . . 4_566 ?
N3 Cd1 O2 Cd2 90.06(15) . . . 4_566 ?
N2 Cd1 O2 Cd2 49.4(3) . . . 4_566 ?
O1 Cd1 O2 Cd2 -130.20(19) . . . 4_566 ?
N7 Cd1 N1 C1 -105.6(4) 4_566 . . . ?
N4 Cd1 N1 C1 70.0(4) . . . . ?
N3 Cd1 N1 C1 153.3(4) . . . . ?
N2 Cd1 N1 C1 163.5(4) . . . . ?
O2 Cd1 N1 C1 -39.1(5) . . . . ?
O1 Cd1 N1 C1 -2.2(4) . . . . ?
N7 Cd1 N1 C5 88.3(4) 4_566 . . . ?
N4 Cd1 N1 C5 -96.0(4) . . . . ?
N3 Cd1 N1 C5 -12.8(5) . . . . ?
N2 Cd1 N1 C5 -2.6(3) . . . . ?
O2 Cd1 N1 C5 154.8(3) . . . . ?
O1 Cd1 N1 C5 -168.3(4) . . . . ?
N7 Cd1 N2 C7 85.5(4) 4_566 . . . ?
N4 Cd1 N2 C7 -98.9(4) . . . . ?
N1 Cd1 N2 C7 172.2(4) . . . . ?
N3 Cd1 N2 C7 -15.6(3) . . . . ?
O2 Cd1 N2 C7 29.1(5) . . . . ?
O1 Cd1 N2 C7 -151.7(3) . . . . ?
N7 Cd1 N2 C6 -67.0(4) 4_566 . . . ?
N4 Cd1 N2 C6 108.7(4) . . . . ?
N1 Cd1 N2 C6 19.8(3) . . . . ?
N3 Cd1 N2 C6 -168.1(4) . . . . ?
O2 Cd1 N2 C6 -123.4(4) . . . . ?
O1 Cd1 N2 C6 55.8(5) . . . . ?
N7 Cd1 N3 C12 111.3(4) 4_566 . . . ?
N4 Cd1 N3 C12 -67.7(4) . . . . ?
N1 Cd1 N3 C12 -153.1(4) . . . . ?
N2 Cd1 N3 C12 -163.2(4) . . . . ?
O2 Cd1 N3 C12 35.9(4) . . . . ?
O1 Cd1 N3 C12 -5.0(5) . . . . ?
N7 Cd1 N3 C8 -90.4(4) 4_566 . . . ?
N4 Cd1 N3 C8 90.6(4) . . . . ?
N1 Cd1 N3 C8 5.1(4) . . . . ?
N2 Cd1 N3 C8 -5.0(3) . . . . ?
O2 Cd1 N3 C8 -165.9(4) . . . . ?
O1 Cd1 N3 C8 153.3(3) . . . . ?
N10 Cd2 N4 N5 -169.5(5) . . . . ?
N7 Cd2 N4 N5 -23.6(4) . . . . ?
N12 Cd2 N4 N5 65.5(4) 3_766 . . . ?
O2 Cd2 N4 N5 -100.2(4) 4_565 . . . ?
O1 Cd2 N4 N5 153.7(5) . . . . ?
N10 Cd2 N4 Cd1 38.8(7) . . . . ?
N7 Cd2 N4 Cd1 -175.3(2) . . . . ?
N12 Cd2 N4 Cd1 -86.1(2) 3_766 . . . ?
O2 Cd2 N4 Cd1 108.1(2) 4_565 . . . ?
O1 Cd2 N4 Cd1 1.99(17) . . . . ?
N1 Cd1 N4 N5 113.7(4) . . . . ?
N3 Cd1 N4 N5 -21.0(4) . . . . ?
N2 Cd1 N4 N5 46.5(4) . . . . ?
O2 Cd1 N4 N5 -111.3(4) . . . . ?
O1 Cd1 N4 N5 -154.0(4) . . . . ?
N1 Cd1 N4 Cd2 -94.3(2) . . . . ?
N3 Cd1 N4 Cd2 131.0(2) . . . . ?
N2 Cd1 N4 Cd2 -161.50(19) . . . . ?
O2 Cd1 N4 Cd2 40.7(2) . . . . ?
O1 Cd1 N4 Cd2 -2.00(17) . . . . ?
N4 Cd2 N7 N8 95.7(6) . . . . ?
N10 Cd2 N7 N8 -95.2(6) . . . . ?
N12 Cd2 N7 N8 0.7(6) 3_766 . . . ?
O2 Cd2 N7 N8 -178.2(6) 4_565 . . . ?
O1 Cd2 N7 N8 84.1(8) . . . . ?
N4 Cd2 N7 Cd1 -75.2(2) . . . 4_565 ?
N10 Cd2 N7 Cd1 94.0(2) . . . 4_565 ?
N12 Cd2 N7 Cd1 -170.1(2) 3_766 . . 4_565 ?
O2 Cd2 N7 Cd1 10.98(17) 4_565 . . 4_565 ?
O1 Cd2 N7 Cd1 -86.7(7) . . . 4_565 ?
N4 Cd2 N10 N11 -130.8(6) . . . . ?
N7 Cd2 N10 N11 84.2(7) . . . . ?
N12 Cd2 N10 N11 -6.0(7) 3_766 . . . ?
O2 Cd2 N10 N11 159.7(7) 4_565 . . . ?
O1 Cd2 N10 N11 -95.6(7) . . . . ?
C5 N1 C1 C2 0.1(8) . . . . ?
Cd1 N1 C1 C2 -166.4(4) . . . . ?
N1 C1 C2 C3 0.5(9) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C1 N1 C5 C4 -1.0(7) . . . . ?
Cd1 N1 C5 C4 165.4(4) . . . . ?
C1 N1 C5 C6 -179.1(4) . . . . ?
Cd1 N1 C5 C6 -12.7(6) . . . . ?
C3 C4 C5 N1 1.4(8) . . . . ?
C3 C4 C5 C6 179.3(5) . . . . ?
C7 N2 C6 C7 -1.0(8) . . . 3_656 ?
Cd1 N2 C6 C7 149.6(4) . . . 3_656 ?
C7 N2 C6 C5 176.6(4) . . . . ?
Cd1 N2 C6 C5 -32.8(5) . . . . ?
N1 C5 C6 N2 30.0(6) . . . . ?
C4 C5 C6 N2 -148.0(5) . . . . ?
N1 C5 C6 C7 -152.7(5) . . . 3_656 ?
C4 C5 C6 C7 29.3(8) . . . 3_656 ?
C6 N2 C7 C6 1.0(8) . . . 3_656 ?
Cd1 N2 C7 C6 -149.8(4) . . . 3_656 ?
C6 N2 C7 C8 -177.1(4) . . . . ?
Cd1 N2 C7 C8 32.1(5) . . . . ?
C12 N3 C8 C9 3.4(8) . . . . ?
Cd1 N3 C8 C9 -155.2(4) . . . . ?
C12 N3 C8 C7 -178.6(5) . . . . ?
Cd1 N3 C8 C7 22.8(5) . . . . ?
N2 C7 C8 N3 -36.6(6) . . . . ?
C6 C7 C8 N3 145.5(5) 3_656 . . . ?
N2 C7 C8 C9 141.4(5) . . . . ?
C6 C7 C8 C9 -36.5(8) 3_656 . . . ?
N3 C8 C9 C10 -1.9(8) . . . . ?
C7 C8 C9 C10 -179.7(5) . . . . ?
C8 C9 C10 C11 -2.1(9) . . . . ?
C9 C10 C11 C12 4.4(9) . . . . ?
C8 N3 C12 C11 -1.0(8) . . . . ?
Cd1 N3 C12 C11 157.4(5) . . . . ?
C10 C11 C12 N3 -2.9(9) . . . . ?
Cd2 O2 C13 O1 103.4(6) 4_566 . . . ?
Cd1 O2 C13 O1 -1.6(5) . . . . ?
Cd2 O2 C13 C14 -76.2(6) 4_566 . . . ?
Cd1 O2 C13 C14 178.9(4) . . . . ?
Cd2 O1 C13 O2 105.2(5) . . . . ?
Cd1 O1 C13 O2 1.6(5) . . . . ?
Cd2 O1 C13 C14 -75.2(6) . . . . ?
Cd1 O1 C13 C14 -178.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.111

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