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

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

data_c
_audit_block_doi                 10.5517/cc124dxj
_database_code_depnum_ccdc_archive 'CCDC 987347'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/cg500910z 2014
_audit_update_record             
;
2014-10-18 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Cd Cl2 N4'
_chemical_formula_weight         469.63

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.5805(12)
_cell_length_b                   17.674(3)
_cell_length_c                   13.270(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.756(2)
_cell_angle_gamma                90.00
_cell_volume                     1777.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1330
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      19.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_T_max  0.8492
_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            8991
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3194
_reflns_number_gt                2102
_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)+(0.0361P)²+0.3873P] 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         3194
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.66551(5) -0.06860(2) 0.28021(3) 0.05207(16) Uani 1 1 d . . .
Cl1 Cl 0.94731(19) -0.08508(9) 0.19185(11) 0.0694(4) Uani 1 1 d . . .
Cl2 Cl 0.4756(2) -0.17771(9) 0.26182(13) 0.0804(5) Uani 1 1 d . . .
N1 N 0.5205(6) 0.0201(2) 0.1708(3) 0.0496(11) Uani 1 1 d . . .
N2 N 0.7292(5) 0.0404(2) 0.3598(3) 0.0481(11) Uani 1 1 d . . .
N3 N 0.8194(5) 0.1154(2) 0.4823(3) 0.0441(10) Uani 1 1 d . . .
N4 N 0.6857(6) -0.0840(2) 0.4656(3) 0.0569(12) Uani 1 1 d . . .
C1 C 0.3767(8) -0.0046(3) 0.1216(4) 0.0576(15) Uani 1 1 d . . .
H1 H 0.3373 -0.0535 0.1341 0.069 Uiso 1 1 calc R . .
C2 C 0.2838(8) 0.0396(4) 0.0529(4) 0.0672(17) Uani 1 1 d . . .
H2 H 0.1844 0.0205 0.0199 0.081 Uiso 1 1 calc R . .
C3 C 0.3405(9) 0.1111(4) 0.0346(4) 0.0700(17) Uani 1 1 d . . .
H3 H 0.2823 0.1414 -0.0126 0.084 Uiso 1 1 calc R . .
C4 C 0.4847(8) 0.1380(3) 0.0867(4) 0.0643(16) Uani 1 1 d . . .
H4 H 0.5235 0.1873 0.0762 0.077 Uiso 1 1 calc R . .
C5 C 0.5724(7) 0.0919(3) 0.1549(4) 0.0508(14) Uani 1 1 d . . .
C6 C 0.7388(8) 0.1208(3) 0.2061(4) 0.0624(16) Uani 1 1 d . . .
H6A H 0.8388 0.0964 0.1749 0.075 Uiso 1 1 calc R . .
H6B H 0.7481 0.1746 0.1924 0.075 Uiso 1 1 calc R . .
C7 C 0.7553(7) 0.1097(3) 0.3179(4) 0.0499(13) Uani 1 1 d . . .
C8 C 0.8100(7) 0.1588(3) 0.3934(4) 0.0489(13) Uani 1 1 d . . .
C9 C 0.8586(7) 0.2363(3) 0.3964(4) 0.0574(15) Uani 1 1 d . . .
H9 H 0.8495 0.2659 0.3386 0.069 Uiso 1 1 calc R . .
C10 C 0.9177(8) 0.2664(3) 0.4834(5) 0.0648(16) Uani 1 1 d . . .
H10 H 0.9478 0.3174 0.4865 0.078 Uiso 1 1 calc R . .
C11 C 0.9341(8) 0.2209(3) 0.5698(4) 0.0643(16) Uani 1 1 d . . .
H11 H 0.9818 0.2416 0.6285 0.077 Uiso 1 1 calc R . .
C12 C 0.8828(7) 0.1486(3) 0.5698(4) 0.0553(15) Uani 1 1 d . . .
H12 H 0.8899 0.1204 0.6289 0.066 Uiso 1 1 calc R . .
C13 C 0.7675(7) 0.0430(3) 0.4577(4) 0.0477(13) Uani 1 1 d . . .
C14 C 0.7497(7) -0.0248(3) 0.5197(4) 0.0452(13) Uani 1 1 d . . .
C15 C 0.7905(7) -0.0322(3) 0.6216(4) 0.0577(15) Uani 1 1 d . . .
H15 H 0.8353 0.0088 0.6577 0.069 Uiso 1 1 calc R . .
C16 C 0.7640(8) -0.1009(4) 0.6689(4) 0.0645(16) Uani 1 1 d . . .
H16 H 0.7926 -0.1066 0.7368 0.077 Uiso 1 1 calc R . .
C17 C 0.6955(8) -0.1601(4) 0.6152(5) 0.0691(17) Uani 1 1 d . . .
H17 H 0.6738 -0.2066 0.6456 0.083 Uiso 1 1 calc R . .
C18 C 0.6601(8) -0.1486(4) 0.5149(5) 0.0691(17) Uani 1 1 d . . .
H18 H 0.6144 -0.1891 0.4783 0.083 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 N2 2.246(4) . ?
Cd1 N1 2.394(4) . ?
Cd1 Cl2 2.4171(15) . ?
Cd1 Cl1 2.4676(16) . ?
Cd1 N4 2.478(4) . ?
N1 C1 1.336(6) . ?
N1 C5 1.345(6) . ?
N2 C13 1.328(6) . ?
N2 C7 1.362(6) . ?
N3 C13 1.377(6) . ?
N3 C12 1.381(6) . ?
N3 C8 1.409(6) . ?
N4 C18 1.331(7) . ?
N4 C14 1.357(6) . ?
C1 C2 1.385(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.514(7) . ?
C6 C7 1.500(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.386(7) . ?
C8 C9 1.417(7) . ?
C9 C10 1.344(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.405(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.336(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.460(7) . ?
C14 C15 1.389(7) . ?
C15 C16 1.382(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(8) . ?
C17 H17 0.9300 . ?
C18 H18 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
N2 Cd1 N1 79.50(15) . . ?
N2 Cd1 Cl2 148.82(11) . . ?
N1 Cd1 Cl2 101.14(11) . . ?
N2 Cd1 Cl1 98.21(11) . . ?
N1 Cd1 Cl1 100.52(10) . . ?
Cl2 Cd1 Cl1 112.09(6) . . ?
N2 Cd1 N4 67.50(15) . . ?
N1 Cd1 N4 134.09(14) . . ?
Cl2 Cd1 N4 92.36(11) . . ?
Cl1 Cd1 N4 114.60(11) . . ?
C1 N1 C5 118.0(5) . . ?
C1 N1 Cd1 116.6(4) . . ?
C5 N1 Cd1 125.4(3) . . ?
C13 N2 C7 109.7(4) . . ?
C13 N2 Cd1 122.2(3) . . ?
C7 N2 Cd1 127.6(3) . . ?
C13 N3 C12 133.5(5) . . ?
C13 N3 C8 107.3(4) . . ?
C12 N3 C8 119.1(4) . . ?
C18 N4 C14 117.1(5) . . ?
C18 N4 Cd1 125.1(4) . . ?
C14 N4 Cd1 117.2(3) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 119.5(5) . . ?
C4 C5 C6 119.0(5) . . ?
C7 C6 C5 117.2(4) . . ?
C7 C6 H6A 108.0 . . ?
C5 C6 H6A 108.0 . . ?
C7 C6 H6B 108.0 . . ?
C5 C6 H6B 108.0 . . ?
H6A C6 H6B 107.2 . . ?
N2 C7 C8 108.2(4) . . ?
N2 C7 C6 120.8(5) . . ?
C8 C7 C6 130.8(5) . . ?
C7 C8 N3 106.0(4) . . ?
C7 C8 C9 134.5(5) . . ?
N3 C8 C9 119.5(5) . . ?
C10 C9 C8 119.4(5) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 N3 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
N3 C12 H12 119.9 . . ?
N2 C13 N3 108.8(4) . . ?
N2 C13 C14 120.1(5) . . ?
N3 C13 C14 131.1(5) . . ?
N4 C14 C15 121.1(5) . . ?
N4 C14 C13 111.7(5) . . ?
C15 C14 C13 127.2(5) . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 117.5(6) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
N4 C18 C17 125.3(6) . . ?
N4 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 N1 C1 -149.8(4) . . . . ?
Cl2 Cd1 N1 C1 -1.5(4) . . . . ?
Cl1 Cd1 N1 C1 113.7(4) . . . . ?
N4 Cd1 N1 C1 -106.0(4) . . . . ?
N2 Cd1 N1 C5 30.5(4) . . . . ?
Cl2 Cd1 N1 C5 178.8(4) . . . . ?
Cl1 Cd1 N1 C5 -66.0(4) . . . . ?
N4 Cd1 N1 C5 74.3(4) . . . . ?
N1 Cd1 N2 C13 156.0(4) . . . . ?
Cl2 Cd1 N2 C13 61.8(5) . . . . ?
Cl1 Cd1 N2 C13 -104.7(4) . . . . ?
N4 Cd1 N2 C13 8.6(4) . . . . ?
N1 Cd1 N2 C7 -32.3(4) . . . . ?
Cl2 Cd1 N2 C7 -126.5(4) . . . . ?
Cl1 Cd1 N2 C7 67.0(4) . . . . ?
N4 Cd1 N2 C7 -179.7(5) . . . . ?
N2 Cd1 N4 C18 179.1(5) . . . . ?
N1 Cd1 N4 C18 131.7(4) . . . . ?
Cl2 Cd1 N4 C18 23.7(5) . . . . ?
Cl1 Cd1 N4 C18 -92.0(5) . . . . ?
N2 Cd1 N4 C14 -9.8(3) . . . . ?
N1 Cd1 N4 C14 -57.3(4) . . . . ?
Cl2 Cd1 N4 C14 -165.3(4) . . . . ?
Cl1 Cd1 N4 C14 79.0(4) . . . . ?
C5 N1 C1 C2 2.4(8) . . . . ?
Cd1 N1 C1 C2 -177.3(4) . . . . ?
N1 C1 C2 C3 -0.2(9) . . . . ?
C1 C2 C3 C4 -1.8(9) . . . . ?
C2 C3 C4 C5 1.5(9) . . . . ?
C1 N1 C5 C4 -2.7(7) . . . . ?
Cd1 N1 C5 C4 177.0(4) . . . . ?
C1 N1 C5 C6 -177.6(5) . . . . ?
Cd1 N1 C5 C6 2.1(6) . . . . ?
C3 C4 C5 N1 0.8(8) . . . . ?
C3 C4 C5 C6 175.7(5) . . . . ?
N1 C5 C6 C7 -51.4(7) . . . . ?
C4 C5 C6 C7 133.6(5) . . . . ?
C13 N2 C7 C8 -1.0(6) . . . . ?
Cd1 N2 C7 C8 -173.6(3) . . . . ?
C13 N2 C7 C6 174.0(5) . . . . ?
Cd1 N2 C7 C6 1.4(7) . . . . ?
C5 C6 C7 N2 51.1(7) . . . . ?
C5 C6 C7 C8 -135.2(6) . . . . ?
N2 C7 C8 N3 1.3(6) . . . . ?
C6 C7 C8 N3 -173.1(5) . . . . ?
N2 C7 C8 C9 179.1(6) . . . . ?
C6 C7 C8 C9 4.8(10) . . . . ?
C13 N3 C8 C7 -1.1(5) . . . . ?
C12 N3 C8 C7 175.6(4) . . . . ?
C13 N3 C8 C9 -179.3(5) . . . . ?
C12 N3 C8 C9 -2.7(7) . . . . ?
C7 C8 C9 C10 -175.6(6) . . . . ?
N3 C8 C9 C10 2.0(8) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C9 C10 C11 C12 -3.8(9) . . . . ?
C10 C11 C12 N3 3.1(8) . . . . ?
C13 N3 C12 C11 175.7(5) . . . . ?
C8 N3 C12 C11 0.1(7) . . . . ?
C7 N2 C13 N3 0.4(6) . . . . ?
Cd1 N2 C13 N3 173.4(3) . . . . ?
C7 N2 C13 C14 179.9(5) . . . . ?
Cd1 N2 C13 C14 -7.0(6) . . . . ?
C12 N3 C13 N2 -175.5(5) . . . . ?
C8 N3 C13 N2 0.5(5) . . . . ?
C12 N3 C13 C14 5.0(9) . . . . ?
C8 N3 C13 C14 -179.1(5) . . . . ?
C18 N4 C14 C15 1.5(8) . . . . ?
Cd1 N4 C14 C15 -170.2(4) . . . . ?
C18 N4 C14 C13 -178.5(5) . . . . ?
Cd1 N4 C14 C13 9.7(5) . . . . ?
N2 C13 C14 N4 -2.5(7) . . . . ?
N3 C13 C14 N4 176.9(5) . . . . ?
N2 C13 C14 C15 177.4(5) . . . . ?
N3 C13 C14 C15 -3.1(9) . . . . ?
N4 C14 C15 C16 -0.6(8) . . . . ?
C13 C14 C15 C16 179.5(5) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
C14 N4 C18 C17 -1.0(9) . . . . ?
Cd1 N4 C18 C17 170.1(5) . . . . ?
C16 C17 C18 N4 -0.6(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_o
_audit_block_doi                 10.5517/cc124dyk
_database_code_depnum_ccdc_archive 'CCDC 987348'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/cg500910z 2014
_audit_update_record             
;
2014-04-28 deposited with the CCDC.
2015-03-18 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 H22 Cd2 Cl3 N7 S'
_chemical_formula_weight         783.71

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'
S S 0.1246 0.1234 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.0183(8)
_cell_length_b                   12.7649(9)
_cell_length_c                   21.2456(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5610(10)
_cell_angle_gamma                90.00
_cell_volume                     2962.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3332
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      23.61

_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    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.8262
_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            15024
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5346
_reflns_number_gt                3862
_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+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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5346
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.06730(3) 0.71833(2) 0.255659(15) 0.04332(11) Uani 1 1 d . . .
Cd2 Cd 0.17961(3) 1.11520(2) 0.103382(16) 0.05028(12) Uani 1 1 d . . .
Cl1 Cl -0.04182(12) 1.13541(11) 0.06748(6) 0.0719(4) Uani 1 1 d . . .
Cl2 Cl 0.19406(9) 1.23130(9) 0.20594(5) 0.0500(3) Uani 1 1 d . . .
Cl3 Cl 0.44500(10) 1.06792(9) 0.17175(6) 0.0580(3) Uani 1 1 d . . .
S1 S 0.30839(18) 1.37584(13) -0.04607(8) 0.1010(6) Uani 1 1 d . . .
N1 N -0.1515(3) 0.7505(3) 0.24938(19) 0.0568(10) Uani 1 1 d . . .
N2 N 0.0945(3) 0.6351(3) 0.16090(17) 0.0468(9) Uani 1 1 d . . .
N3 N 0.0039(3) 0.8362(3) 0.16552(16) 0.0406(8) Uani 1 1 d . . .
N4 N 0.1626(3) 0.9598(2) 0.16745(15) 0.0396(8) Uani 1 1 d . . .
H4A H 0.2141 0.9677 0.2043 0.048 Uiso 1 1 calc R . .
N5 N 0.0625(3) 0.8904(3) 0.29479(17) 0.0491(9) Uani 1 1 d . . .
N6 N 0.2582(3) 0.9737(3) 0.05161(15) 0.0425(8) Uani 1 1 d . . .
N7 N 0.2576(4) 1.2310(4) 0.0385(2) 0.0747(14) Uani 1 1 d . . .
C1 C -0.2131(5) 0.7372(4) 0.2991(3) 0.0711(15) Uani 1 1 d . . .
H1 H -0.1797 0.6938 0.3320 0.085 Uiso 1 1 calc R . .
C2 C -0.3231(5) 0.7847(5) 0.3038(3) 0.0822(17) Uani 1 1 d . . .
H2 H -0.3636 0.7742 0.3390 0.099 Uiso 1 1 calc R . .
C3 C -0.3707(5) 0.8473(5) 0.2553(3) 0.091(2) Uani 1 1 d . . .
H3 H -0.4459 0.8796 0.2569 0.109 Uiso 1 1 calc R . .
C4 C -0.3096(4) 0.8636(4) 0.2042(3) 0.0757(17) Uani 1 1 d . . .
H4 H -0.3418 0.9077 0.1713 0.091 Uiso 1 1 calc R . .
C5 C -0.1989(4) 0.8130(3) 0.2023(2) 0.0502(11) Uani 1 1 d . . .
C6 C -0.1280(3) 0.8221(4) 0.1470(2) 0.0547(12) Uani 1 1 d . . .
H6A H -0.1413 0.7593 0.1212 0.066 Uiso 1 1 calc R . .
H6B H -0.1594 0.8811 0.1210 0.066 Uiso 1 1 calc R . .
C7 C 0.1120(4) 0.5298(4) 0.1572(2) 0.0594(13) Uani 1 1 d . . .
H7 H 0.1143 0.4899 0.1939 0.071 Uiso 1 1 calc R . .
C8 C 0.1264(5) 0.4806(4) 0.1017(3) 0.0673(14) Uani 1 1 d . . .
H8 H 0.1398 0.4087 0.1007 0.081 Uiso 1 1 calc R . .
C9 C 0.1207(5) 0.5394(4) 0.0471(3) 0.0699(15) Uani 1 1 d . . .
H9 H 0.1309 0.5079 0.0086 0.084 Uiso 1 1 calc R . .
C10 C 0.0999(4) 0.6454(4) 0.0501(2) 0.0599(13) Uani 1 1 d . . .
H10 H 0.0934 0.6859 0.0134 0.072 Uiso 1 1 calc R . .
C11 C 0.0886(4) 0.6915(3) 0.1077(2) 0.0443(10) Uani 1 1 d . . .
C12 C 0.0763(3) 0.8085(3) 0.11445(19) 0.0406(10) Uani 1 1 d . . .
H12 H 0.0383 0.8385 0.0742 0.049 Uiso 1 1 calc R . .
C13 C 0.0371(3) 0.9450(3) 0.18397(19) 0.0419(10) Uani 1 1 d . . .
H13 H -0.0184 0.9927 0.1579 0.050 Uiso 1 1 calc R . .
C14 C 0.0285(4) 0.9670(3) 0.2530(2) 0.0444(11) Uani 1 1 d . . .
C15 C -0.0063(4) 1.0629(4) 0.2727(3) 0.0662(14) Uani 1 1 d . . .
H15 H -0.0285 1.1156 0.2431 0.079 Uiso 1 1 calc R . .
C16 C -0.0086(5) 1.0814(4) 0.3360(3) 0.0805(17) Uani 1 1 d . . .
H16 H -0.0347 1.1457 0.3497 0.097 Uiso 1 1 calc R . .
C17 C 0.0279(5) 1.0042(5) 0.3788(3) 0.0765(16) Uani 1 1 d . . .
H17 H 0.0295 1.0157 0.4221 0.092 Uiso 1 1 calc R . .
C18 C 0.0622(4) 0.9093(4) 0.3567(2) 0.0620(14) Uani 1 1 d . . .
H18 H 0.0861 0.8563 0.3858 0.074 Uiso 1 1 calc R . .
C19 C 0.1987(3) 0.8633(3) 0.13602(19) 0.0411(10) Uani 1 1 d . . .
H19 H 0.2474 0.8193 0.1677 0.049 Uiso 1 1 calc R . .
C20 C 0.2711(4) 0.8823(3) 0.0812(2) 0.0435(10) Uani 1 1 d . . .
C21 C 0.3430(4) 0.8036(4) 0.0614(3) 0.0703(15) Uani 1 1 d . . .
H21 H 0.3526 0.7408 0.0837 0.084 Uiso 1 1 calc R . .
C22 C 0.4005(4) 0.8189(5) 0.0082(3) 0.0807(18) Uani 1 1 d . . .
H22 H 0.4489 0.7665 -0.0060 0.097 Uiso 1 1 calc R . .
C23 C 0.3854(5) 0.9118(5) -0.0230(3) 0.0726(16) Uani 1 1 d . . .
H23 H 0.4219 0.9236 -0.0594 0.087 Uiso 1 1 calc R . .
C24 C 0.3158(4) 0.9872(4) 0.0000(2) 0.0589(13) Uani 1 1 d . . .
H24 H 0.3076 1.0513 -0.0210 0.071 Uiso 1 1 calc R . .
C25 C 0.2763(5) 1.2853(4) 0.0058(2) 0.0567(13) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N2 2.330(4) . ?
Cd1 N5 2.351(4) . ?
Cd1 N1 2.432(3) . ?
Cd1 N3 2.463(3) . ?
Cd1 Cl3 2.4777(11) 2_545 ?
Cd1 Cl2 2.6538(11) 2_545 ?
Cd2 N7 2.266(5) . ?
Cd2 N6 2.339(3) . ?
Cd2 N4 2.427(3) . ?
Cd2 Cl1 2.4721(13) . ?
Cd2 Cl2 2.6226(11) . ?
Cd2 Cl3 3.1475(12) . ?
Cl2 Cd1 2.6538(11) 2 ?
Cl3 Cd1 2.4777(11) 2 ?
S1 C25 1.667(6) . ?
N1 C5 1.330(5) . ?
N1 C1 1.340(6) . ?
N2 C11 1.334(5) . ?
N2 C7 1.361(5) . ?
N3 C6 1.466(5) . ?
N3 C12 1.472(5) . ?
N3 C13 1.477(5) . ?
N4 C19 1.480(5) . ?
N4 C13 1.482(5) . ?
N4 H4A 0.9100 . ?
N5 C18 1.339(5) . ?
N5 C14 1.341(5) . ?
N6 C20 1.324(5) . ?
N6 C24 1.349(5) . ?
N7 C25 1.022(6) . ?
C1 C2 1.369(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.353(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.499(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.364(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.508(5) . ?
C12 C19 1.535(5) . ?
C12 H12 0.9800 . ?
C13 C14 1.508(6) . ?
C13 H13 0.9800 . ?
C14 C15 1.366(6) . ?
C15 C16 1.370(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.516(5) . ?
C19 H19 0.9800 . ?
C20 C21 1.379(6) . ?
C21 C22 1.380(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.359(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.361(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N5 137.97(12) . . ?
N2 Cd1 N1 105.60(13) . . ?
N5 Cd1 N1 78.08(13) . . ?
N2 Cd1 N3 70.27(12) . . ?
N5 Cd1 N3 71.77(12) . . ?
N1 Cd1 N3 71.12(11) . . ?
N2 Cd1 Cl3 102.01(9) . 2_545 ?
N5 Cd1 Cl3 119.88(9) . 2_545 ?
N1 Cd1 Cl3 91.73(9) . 2_545 ?
N3 Cd1 Cl3 157.55(8) . 2_545 ?
N2 Cd1 Cl2 93.39(9) . 2_545 ?
N5 Cd1 Cl2 84.28(9) . 2_545 ?
N1 Cd1 Cl2 160.27(10) . 2_545 ?
N3 Cd1 Cl2 111.66(8) . 2_545 ?
Cl3 Cd1 Cl2 89.43(4) 2_545 2_545 ?
N7 Cd2 N6 91.39(14) . . ?
N7 Cd2 N4 159.70(14) . . ?
N6 Cd2 N4 72.15(11) . . ?
N7 Cd2 Cl1 100.49(13) . . ?
N6 Cd2 Cl1 110.30(8) . . ?
N4 Cd2 Cl1 96.45(8) . . ?
N7 Cd2 Cl2 98.63(12) . . ?
N6 Cd2 Cl2 147.26(9) . . ?
N4 Cd2 Cl2 89.81(8) . . ?
Cl1 Cd2 Cl2 98.45(4) . . ?
N7 Cd2 Cl3 90.12(13) . . ?
N6 Cd2 Cl3 71.94(8) . . ?
N4 Cd2 Cl3 73.75(8) . . ?
Cl1 Cd2 Cl3 169.01(4) . . ?
Cl2 Cd2 Cl3 76.93(3) . . ?
Cd2 Cl2 Cd1 99.76(4) . 2 ?
Cd1 Cl3 Cd2 90.86(3) 2 . ?
C5 N1 C1 118.6(4) . . ?
C5 N1 Cd1 115.5(3) . . ?
C1 N1 Cd1 122.5(3) . . ?
C11 N2 C7 118.4(4) . . ?
C11 N2 Cd1 119.2(3) . . ?
C7 N2 Cd1 122.4(3) . . ?
C6 N3 C12 112.7(3) . . ?
C6 N3 C13 112.9(3) . . ?
C12 N3 C13 106.4(3) . . ?
C6 N3 Cd1 107.7(2) . . ?
C12 N3 Cd1 107.5(2) . . ?
C13 N3 Cd1 109.5(2) . . ?
C19 N4 C13 108.4(3) . . ?
C19 N4 Cd2 112.5(2) . . ?
C13 N4 Cd2 112.3(2) . . ?
C19 N4 H4A 107.8 . . ?
C13 N4 H4A 107.8 . . ?
Cd2 N4 H4A 107.8 . . ?
C18 N5 C14 118.9(4) . . ?
C18 N5 Cd1 121.3(3) . . ?
C14 N5 Cd1 117.6(3) . . ?
C20 N6 C24 117.7(4) . . ?
C20 N6 Cd2 118.7(3) . . ?
C24 N6 Cd2 121.8(3) . . ?
C25 N7 Cd2 169.5(5) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 116.3(4) . . ?
C4 C5 C6 122.5(4) . . ?
N3 C6 C5 113.5(4) . . ?
N3 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C8 122.6(5) . . ?
N2 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C7 C8 C9 118.7(5) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N2 C11 C10 121.5(4) . . ?
N2 C11 C12 116.7(4) . . ?
C10 C11 C12 121.7(4) . . ?
N3 C12 C11 111.9(3) . . ?
N3 C12 C19 102.1(3) . . ?
C11 C12 C19 113.1(3) . . ?
N3 C12 H12 109.8 . . ?
C11 C12 H12 109.8 . . ?
C19 C12 H12 109.8 . . ?
N3 C13 N4 105.2(3) . . ?
N3 C13 C14 112.8(3) . . ?
N4 C13 C14 112.7(3) . . ?
N3 C13 H13 108.6 . . ?
N4 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
N5 C14 C15 121.1(4) . . ?
N5 C14 C13 117.5(4) . . ?
C15 C14 C13 121.4(4) . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
N5 C18 C17 122.2(5) . . ?
N5 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
N4 C19 C20 114.4(3) . . ?
N4 C19 C12 103.7(3) . . ?
C20 C19 C12 112.0(3) . . ?
N4 C19 H19 108.9 . . ?
C20 C19 H19 108.9 . . ?
C12 C19 H19 108.9 . . ?
N6 C20 C21 121.9(4) . . ?
N6 C20 C19 118.1(4) . . ?
C21 C20 C19 119.9(4) . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 118.9(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 118.7(5) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N6 C24 C23 123.3(5) . . ?
N6 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N7 C25 S1 178.5(6) . . ?

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 Cd2 Cl2 Cd1 -75.90(13) . . . 2 ?
N6 Cd2 Cl2 Cd1 30.45(16) . . . 2 ?
N4 Cd2 Cl2 Cd1 85.57(8) . . . 2 ?
Cl1 Cd2 Cl2 Cd1 -177.94(4) . . . 2 ?
Cl3 Cd2 Cl2 Cd1 12.21(3) . . . 2 ?
N7 Cd2 Cl3 Cd1 85.93(12) . . . 2 ?
N6 Cd2 Cl3 Cd1 177.35(9) . . . 2 ?
N4 Cd2 Cl3 Cd1 -106.58(9) . . . 2 ?
Cl1 Cd2 Cl3 Cd1 -79.1(2) . . . 2 ?
Cl2 Cd2 Cl3 Cd1 -12.90(4) . . . 2 ?
N2 Cd1 N1 C5 -61.9(4) . . . . ?
N5 Cd1 N1 C5 74.9(4) . . . . ?
N3 Cd1 N1 C5 0.3(3) . . . . ?
Cl3 Cd1 N1 C5 -164.9(3) 2_545 . . . ?
Cl2 Cd1 N1 C5 102.0(4) 2_545 . . . ?
N2 Cd1 N1 C1 139.2(4) . . . . ?
N5 Cd1 N1 C1 -84.0(4) . . . . ?
N3 Cd1 N1 C1 -158.6(4) . . . . ?
Cl3 Cd1 N1 C1 36.2(4) 2_545 . . . ?
Cl2 Cd1 N1 C1 -56.9(5) 2_545 . . . ?
N5 Cd1 N2 C11 -13.6(4) . . . . ?
N1 Cd1 N2 C11 75.8(3) . . . . ?
N3 Cd1 N2 C11 13.0(3) . . . . ?
Cl3 Cd1 N2 C11 171.1(3) 2_545 . . . ?
Cl2 Cd1 N2 C11 -98.8(3) 2_545 . . . ?
N5 Cd1 N2 C7 168.8(3) . . . . ?
N1 Cd1 N2 C7 -101.8(3) . . . . ?
N3 Cd1 N2 C7 -164.6(3) . . . . ?
Cl3 Cd1 N2 C7 -6.6(3) 2_545 . . . ?
Cl2 Cd1 N2 C7 83.6(3) 2_545 . . . ?
N2 Cd1 N3 C6 93.2(3) . . . . ?
N5 Cd1 N3 C6 -105.2(3) . . . . ?
N1 Cd1 N3 C6 -21.9(3) . . . . ?
Cl3 Cd1 N3 C6 20.0(4) 2_545 . . . ?
Cl2 Cd1 N3 C6 178.9(2) 2_545 . . . ?
N2 Cd1 N3 C12 -28.5(2) . . . . ?
N5 Cd1 N3 C12 133.1(3) . . . . ?
N1 Cd1 N3 C12 -143.6(3) . . . . ?
Cl3 Cd1 N3 C12 -101.7(3) 2_545 . . . ?
Cl2 Cd1 N3 C12 57.2(2) 2_545 . . . ?
N2 Cd1 N3 C13 -143.7(3) . . . . ?
N5 Cd1 N3 C13 17.9(2) . . . . ?
N1 Cd1 N3 C13 101.1(3) . . . . ?
Cl3 Cd1 N3 C13 143.1(2) 2_545 . . . ?
Cl2 Cd1 N3 C13 -58.0(2) 2_545 . . . ?
N7 Cd2 N4 C19 -42.7(5) . . . . ?
N6 Cd2 N4 C19 -5.6(2) . . . . ?
Cl1 Cd2 N4 C19 103.7(2) . . . . ?
Cl2 Cd2 N4 C19 -157.8(2) . . . . ?
Cl3 Cd2 N4 C19 -81.4(2) . . . . ?
N7 Cd2 N4 C13 -165.4(4) . . . . ?
N6 Cd2 N4 C13 -128.2(3) . . . . ?
Cl1 Cd2 N4 C13 -18.9(3) . . . . ?
Cl2 Cd2 N4 C13 79.6(2) . . . . ?
Cl3 Cd2 N4 C13 156.0(3) . . . . ?
N2 Cd1 N5 C18 -169.9(3) . . . . ?
N1 Cd1 N5 C18 90.0(4) . . . . ?
N3 Cd1 N5 C18 163.8(4) . . . . ?
Cl3 Cd1 N5 C18 4.9(4) 2_545 . . . ?
Cl2 Cd1 N5 C18 -81.1(3) 2_545 . . . ?
N2 Cd1 N5 C14 27.1(4) . . . . ?
N1 Cd1 N5 C14 -73.1(3) . . . . ?
N3 Cd1 N5 C14 0.7(3) . . . . ?
Cl3 Cd1 N5 C14 -158.2(3) 2_545 . . . ?
Cl2 Cd1 N5 C14 115.8(3) 2_545 . . . ?
N7 Cd2 N6 C20 160.5(3) . . . . ?
N4 Cd2 N6 C20 -7.4(3) . . . . ?
Cl1 Cd2 N6 C20 -97.8(3) . . . . ?
Cl2 Cd2 N6 C20 52.1(4) . . . . ?
Cl3 Cd2 N6 C20 70.8(3) . . . . ?
N7 Cd2 N6 C24 -4.2(3) . . . . ?
N4 Cd2 N6 C24 -172.1(3) . . . . ?
Cl1 Cd2 N6 C24 97.5(3) . . . . ?
Cl2 Cd2 N6 C24 -112.6(3) . . . . ?
Cl3 Cd2 N6 C24 -93.9(3) . . . . ?
N6 Cd2 N7 C25 109(3) . . . . ?
N4 Cd2 N7 C25 144(3) . . . . ?
Cl1 Cd2 N7 C25 -2(3) . . . . ?
Cl2 Cd2 N7 C25 -103(3) . . . . ?
Cl3 Cd2 N7 C25 -179(100) . . . . ?
C5 N1 C1 C2 0.2(8) . . . . ?
Cd1 N1 C1 C2 158.5(4) . . . . ?
N1 C1 C2 C3 0.3(9) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C2 C3 C4 C5 1.2(9) . . . . ?
C1 N1 C5 C4 0.0(7) . . . . ?
Cd1 N1 C5 C4 -159.8(4) . . . . ?
C1 N1 C5 C6 -178.0(4) . . . . ?
Cd1 N1 C5 C6 22.2(5) . . . . ?
C3 C4 C5 N1 -0.7(8) . . . . ?
C3 C4 C5 C6 177.2(5) . . . . ?
C12 N3 C6 C5 159.9(4) . . . . ?
C13 N3 C6 C5 -79.5(5) . . . . ?
Cd1 N3 C6 C5 41.5(4) . . . . ?
N1 C5 C6 N3 -44.9(6) . . . . ?
C4 C5 C6 N3 137.1(5) . . . . ?
C11 N2 C7 C8 1.5(7) . . . . ?
Cd1 N2 C7 C8 179.1(4) . . . . ?
N2 C7 C8 C9 -1.2(8) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C11 1.9(7) . . . . ?
C7 N2 C11 C10 0.0(6) . . . . ?
Cd1 N2 C11 C10 -177.7(3) . . . . ?
C7 N2 C11 C12 -176.7(4) . . . . ?
Cd1 N2 C11 C12 5.6(5) . . . . ?
C9 C10 C11 N2 -1.7(7) . . . . ?
C9 C10 C11 C12 174.8(4) . . . . ?
C6 N3 C12 C11 -77.0(4) . . . . ?
C13 N3 C12 C11 158.7(3) . . . . ?
Cd1 N3 C12 C11 41.5(3) . . . . ?
C6 N3 C12 C19 161.7(3) . . . . ?
C13 N3 C12 C19 37.4(4) . . . . ?
Cd1 N3 C12 C19 -79.8(3) . . . . ?
N2 C11 C12 N3 -33.5(5) . . . . ?
C10 C11 C12 N3 149.8(4) . . . . ?
N2 C11 C12 C19 81.2(5) . . . . ?
C10 C11 C12 C19 -95.5(5) . . . . ?
C6 N3 C13 N4 -150.3(3) . . . . ?
C12 N3 C13 N4 -26.1(4) . . . . ?
Cd1 N3 C13 N4 89.8(3) . . . . ?
C6 N3 C13 C14 86.4(4) . . . . ?
C12 N3 C13 C14 -149.4(3) . . . . ?
Cd1 N3 C13 C14 -33.5(4) . . . . ?
C19 N4 C13 N3 3.6(4) . . . . ?
Cd2 N4 C13 N3 128.5(2) . . . . ?
C19 N4 C13 C14 126.9(4) . . . . ?
Cd2 N4 C13 C14 -108.2(3) . . . . ?
C18 N5 C14 C15 -0.2(6) . . . . ?
Cd1 N5 C14 C15 163.3(3) . . . . ?
C18 N5 C14 C13 176.5(4) . . . . ?
Cd1 N5 C14 C13 -20.0(5) . . . . ?
N3 C13 C14 N5 37.2(5) . . . . ?
N4 C13 C14 N5 -81.8(5) . . . . ?
N3 C13 C14 C15 -146.1(4) . . . . ?
N4 C13 C14 C15 94.8(5) . . . . ?
N5 C14 C15 C16 -1.0(7) . . . . ?
C13 C14 C15 C16 -177.5(4) . . . . ?
C14 C15 C16 C17 2.0(8) . . . . ?
C15 C16 C17 C18 -2.0(9) . . . . ?
C14 N5 C18 C17 0.2(7) . . . . ?
Cd1 N5 C18 C17 -162.6(4) . . . . ?
C16 C17 C18 N5 0.8(8) . . . . ?
C13 N4 C19 C20 141.2(3) . . . . ?
Cd2 N4 C19 C20 16.4(4) . . . . ?
C13 N4 C19 C12 19.0(4) . . . . ?
Cd2 N4 C19 C12 -105.8(3) . . . . ?
N3 C12 C19 N4 -34.1(4) . . . . ?
C11 C12 C19 N4 -154.5(3) . . . . ?
N3 C12 C19 C20 -158.0(3) . . . . ?
C11 C12 C19 C20 81.6(4) . . . . ?
C24 N6 C20 C21 1.5(6) . . . . ?
Cd2 N6 C20 C21 -163.8(3) . . . . ?
C24 N6 C20 C19 -175.2(3) . . . . ?
Cd2 N6 C20 C19 19.5(5) . . . . ?
N4 C19 C20 N6 -24.2(5) . . . . ?
C12 C19 C20 N6 93.4(4) . . . . ?
N4 C19 C20 C21 159.1(4) . . . . ?
C12 C19 C20 C21 -83.4(5) . . . . ?
N6 C20 C21 C22 -1.9(7) . . . . ?
C19 C20 C21 C22 174.7(4) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
C20 N6 C24 C23 0.3(6) . . . . ?
Cd2 N6 C24 C23 165.1(4) . . . . ?
C22 C23 C24 N6 -1.7(8) . . . . ?
Cd2 N7 C25 S1 117(22) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_o
_database_code_depnum_ccdc_archive 'CCDC 987349'
_audit_update_record             
;
2014-10-18 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12 Cd2 Cl3 N4 O2'
_chemical_formula_weight         647.47

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.7730(13)
_cell_length_b                   19.686(2)
_cell_length_c                   9.4109(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.0280(10)
_cell_angle_gamma                90.00
_cell_volume                     2085.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1257
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      19.81

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_T_max  0.7920
_exptl_absorpt_process_details   'SADABS 9Sheldrick, 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            10339
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         24.90
_reflns_number_total             3632
_reflns_number_gt                2118
_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)+(0.0513P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3632
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.79561(6) 0.01457(3) 0.43721(7) 0.0553(2) Uani 1 1 d . . .
Cd2 Cd 0.99772(5) 0.04095(4) 0.18082(7) 0.0555(2) Uani 1 1 d . . .
Cl1 Cl 0.83180(19) 0.10681(11) 0.2679(2) 0.0577(6) Uani 1 1 d . . .
Cl2 Cl 0.9626(2) -0.05519(12) 0.3469(2) 0.0600(6) Uani 1 1 d . . .
Cl3 Cl 0.85186(19) 0.02862(13) -0.0778(2) 0.0695(7) Uani 1 1 d . . .
O1 O 1.1675(5) 0.0637(3) 0.3785(6) 0.0552(15) Uani 1 1 d . . .
O2 O 1.3303(6) 0.1263(4) 0.4487(8) 0.102(3) Uani 1 1 d . . .
N1 N 0.7502(6) 0.1106(4) 0.5801(7) 0.0561(19) Uani 1 1 d . . .
N2 N 0.5862(6) 0.0216(4) 0.4386(8) 0.061(2) Uani 1 1 d . . .
N3 N 0.6543(6) -0.0512(4) 0.2407(8) 0.061(2) Uani 1 1 d . . .
N4 N 1.0771(7) 0.1445(4) 0.1419(8) 0.064(2) Uani 1 1 d . . .
C1 C 0.8199(8) 0.1673(5) 0.6111(11) 0.075(3) Uani 1 1 d . . .
H1 H 0.8951 0.1654 0.5978 0.089 Uiso 1 1 calc R . .
C2 C 0.7854(9) 0.2259(5) 0.6601(12) 0.084(3) Uani 1 1 d . . .
H2 H 0.8358 0.2634 0.6809 0.100 Uiso 1 1 calc R . .
C3 C 0.6746(10) 0.2290(5) 0.6784(13) 0.092(4) Uani 1 1 d . . .
H3 H 0.6491 0.2693 0.7104 0.110 Uiso 1 1 calc R . .
C4 C 0.6010(9) 0.1744(5) 0.6508(11) 0.081(3) Uani 1 1 d . . .
H4 H 0.5256 0.1759 0.6637 0.097 Uiso 1 1 calc R . .
C5 C 0.6453(9) 0.1155(5) 0.6015(11) 0.069(3) Uani 1 1 d . . .
C6 C 0.5708(8) 0.0532(5) 0.5590(12) 0.070(3) Uani 1 1 d . . .
C7 C 0.5183(8) -0.0301(5) 0.3759(11) 0.065(3) Uani 1 1 d . . .
C8 C 0.5426(8) -0.0535(5) 0.2412(10) 0.059(2) Uani 1 1 d . . .
C9 C 0.4541(9) -0.0764(5) 0.1173(11) 0.071(3) Uani 1 1 d . . .
H9 H 0.3759 -0.0784 0.1200 0.085 Uiso 1 1 calc R . .
C10 C 0.4818(8) -0.0964(5) -0.0108(11) 0.073(3) Uani 1 1 d . . .
H10 H 0.4225 -0.1092 -0.0960 0.088 Uiso 1 1 calc R . .
C11 C 0.6006(10) -0.0967(5) -0.0072(11) 0.084(3) Uani 1 1 d . . .
H11 H 0.6240 -0.1134 -0.0867 0.101 Uiso 1 1 calc R . .
C12 C 0.6825(8) -0.0715(5) 0.1177(10) 0.069(3) Uani 1 1 d . . .
H12 H 0.7613 -0.0682 0.1177 0.083 Uiso 1 1 calc R . .
C13 C 1.0293(9) 0.1874(6) 0.0324(11) 0.084(3) Uani 1 1 d . . .
H13 H 0.9608 0.1744 -0.0408 0.101 Uiso 1 1 calc R . .
C14 C 1.0769(13) 0.2508(6) 0.0222(14) 0.095(4) Uani 1 1 d . . .
H14 H 1.0403 0.2800 -0.0554 0.114 Uiso 1 1 calc R . .
C15 C 1.1759(11) 0.2695(6) 0.1252(14) 0.092(4) Uani 1 1 d . . .
H15 H 1.2078 0.3124 0.1212 0.110 Uiso 1 1 calc R . .
C16 C 1.2306(10) 0.2255(6) 0.2368(12) 0.083(3) Uani 1 1 d . . .
H16 H 1.3013 0.2376 0.3072 0.100 Uiso 1 1 calc R . .
C17 C 1.1794(8) 0.1630(5) 0.2436(10) 0.056(2) Uani 1 1 d . . .
C18 C 1.2288(8) 0.1140(5) 0.3675(9) 0.055(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.265(6) 3_756 ?
Cd1 N3 2.462(7) . ?
Cd1 N1 2.469(7) . ?
Cd1 N2 2.474(7) . ?
Cd1 Cl1 2.533(2) . ?
Cd1 Cl2 2.730(2) . ?
Cd2 N4 2.316(8) . ?
Cd2 O1 2.341(5) . ?
Cd2 Cl3 2.546(2) . ?
Cd2 Cl2 2.564(2) . ?
Cd2 Cl3 2.638(2) 3_755 ?
Cd2 Cl1 2.665(2) . ?
Cl3 Cd2 2.638(2) 3_755 ?
O1 C18 1.246(10) . ?
O1 Cd1 2.265(6) 3_756 ?
O2 C18 1.240(9) . ?
N1 C5 1.312(10) . ?
N1 C1 1.365(10) . ?
N2 C7 1.320(10) . ?
N2 C6 1.351(11) . ?
N3 C8 1.317(10) . ?
N3 C12 1.354(10) . ?
N4 C13 1.324(11) . ?
N4 C17 1.350(10) . ?
C1 C2 1.349(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.492(12) . ?
C6 C7 1.436(12) 3_656 ?
C7 C6 1.436(12) 3_656 ?
C7 C8 1.454(12) . ?
C8 C9 1.392(12) . ?
C9 C10 1.394(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.383(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.330(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.495(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N3 98.8(2) 3_756 . ?
O1 Cd1 N1 97.3(2) 3_756 . ?
N3 Cd1 N1 127.3(2) . . ?
O1 Cd1 N2 90.1(2) 3_756 . ?
N3 Cd1 N2 65.0(2) . . ?
N1 Cd1 N2 65.1(2) . . ?
O1 Cd1 Cl1 159.99(15) 3_756 . ?
N3 Cd1 Cl1 96.07(18) . . ?
N1 Cd1 Cl1 84.08(17) . . ?
N2 Cd1 Cl1 108.35(18) . . ?
O1 Cd1 Cl2 84.37(15) 3_756 . ?
N3 Cd1 Cl2 83.77(17) . . ?
N1 Cd1 Cl2 147.75(17) . . ?
N2 Cd1 Cl2 147.10(19) . . ?
Cl1 Cd1 Cl2 84.01(7) . . ?
N4 Cd2 O1 70.5(2) . . ?
N4 Cd2 Cl3 97.1(2) . . ?
O1 Cd2 Cl3 163.30(14) . . ?
N4 Cd2 Cl2 153.0(2) . . ?
O1 Cd2 Cl2 84.81(15) . . ?
Cl3 Cd2 Cl2 109.17(8) . . ?
N4 Cd2 Cl3 93.04(18) . 3_755 ?
O1 Cd2 Cl3 83.27(15) . 3_755 ?
Cl3 Cd2 Cl3 86.37(7) . 3_755 ?
Cl2 Cd2 Cl3 94.96(8) . 3_755 ?
N4 Cd2 Cl1 89.24(18) . . ?
O1 Cd2 Cl1 101.22(14) . . ?
Cl3 Cd2 Cl1 89.44(7) . . ?
Cl2 Cd2 Cl1 84.73(7) . . ?
Cl3 Cd2 Cl1 175.44(7) 3_755 . ?
Cd1 Cl1 Cd2 96.78(7) . . ?
Cd2 Cl2 Cd1 94.46(7) . . ?
Cd2 Cl3 Cd2 93.63(7) . 3_755 ?
C18 O1 Cd1 128.1(5) . 3_756 ?
C18 O1 Cd2 117.8(5) . . ?
Cd1 O1 Cd2 113.9(2) 3_756 . ?
C5 N1 C1 116.3(8) . . ?
C5 N1 Cd1 120.2(6) . . ?
C1 N1 Cd1 122.0(6) . . ?
C7 N2 C6 121.2(8) . . ?
C7 N2 Cd1 115.4(6) . . ?
C6 N2 Cd1 114.1(6) . . ?
C8 N3 C12 119.2(8) . . ?
C8 N3 Cd1 118.1(6) . . ?
C12 N3 Cd1 121.1(6) . . ?
C13 N4 C17 117.8(8) . . ?
C13 N4 Cd2 125.8(7) . . ?
C17 N4 Cd2 116.3(6) . . ?
C2 C1 N1 123.4(9) . . ?
C2 C1 H1 118.3 . . ?
N1 C1 H1 118.3 . . ?
C1 C2 C3 118.3(10) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 121.4(10) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 116.0(9) . . ?
C3 C4 H4 122.0 . . ?
C5 C4 H4 122.0 . . ?
N1 C5 C4 124.6(9) . . ?
N1 C5 C6 113.9(9) . . ?
C4 C5 C6 121.4(9) . . ?
N2 C6 C7 120.4(8) . 3_656 ?
N2 C6 C5 113.1(8) . . ?
C7 C6 C5 126.3(10) 3_656 . ?
N2 C7 C6 118.4(8) . 3_656 ?
N2 C7 C8 112.7(8) . . ?
C6 C7 C8 128.8(9) 3_656 . ?
N3 C8 C9 120.7(9) . . ?
N3 C8 C7 116.4(8) . . ?
C9 C8 C7 122.9(8) . . ?
C8 C9 C10 120.6(9) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 117.9(9) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C12 C11 C10 117.9(9) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
N3 C12 C11 123.4(9) . . ?
N3 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N4 C13 C14 122.8(11) . . ?
N4 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 119.1(11) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.9(11) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.1(11) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N4 C17 C16 121.3(9) . . ?
N4 C17 C18 116.1(8) . . ?
C16 C17 C18 122.5(9) . . ?
O2 C18 O1 125.6(9) . . ?
O2 C18 C17 116.0(9) . . ?
O1 C18 C17 118.4(8) . . ?

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
O1 Cd1 Cl1 Cd2 53.9(5) 3_756 . . . ?
N3 Cd1 Cl1 Cd2 -83.93(17) . . . . ?
N1 Cd1 Cl1 Cd2 149.10(17) . . . . ?
N2 Cd1 Cl1 Cd2 -149.6(2) . . . . ?
Cl2 Cd1 Cl1 Cd2 -0.88(7) . . . . ?
N4 Cd2 Cl1 Cd1 -152.7(2) . . . . ?
O1 Cd2 Cl1 Cd1 -82.70(16) . . . . ?
Cl3 Cd2 Cl1 Cd1 110.24(8) . . . . ?
Cl2 Cd2 Cl1 Cd1 0.93(7) . . . . ?
Cl3 Cd2 Cl1 Cd1 87.2(9) 3_755 . . . ?
N4 Cd2 Cl2 Cd1 77.0(4) . . . . ?
O1 Cd2 Cl2 Cd1 100.95(15) . . . . ?
Cl3 Cd2 Cl2 Cd1 -88.43(8) . . . . ?
Cl3 Cd2 Cl2 Cd1 -176.30(7) 3_755 . . . ?
Cl1 Cd2 Cl2 Cd1 -0.86(7) . . . . ?
O1 Cd1 Cl2 Cd2 -162.78(15) 3_756 . . . ?
N3 Cd1 Cl2 Cd2 97.70(18) . . . . ?
N1 Cd1 Cl2 Cd2 -67.9(3) . . . . ?
N2 Cd1 Cl2 Cd2 115.8(3) . . . . ?
Cl1 Cd1 Cl2 Cd2 0.91(7) . . . . ?
N4 Cd2 Cl3 Cd2 92.62(18) . . . 3_755 ?
O1 Cd2 Cl3 Cd2 51.6(6) . . . 3_755 ?
Cl2 Cd2 Cl3 Cd2 -93.99(8) . . . 3_755 ?
Cl3 Cd2 Cl3 Cd2 0.0 3_755 . . 3_755 ?
Cl1 Cd2 Cl3 Cd2 -178.22(8) . . . 3_755 ?
N4 Cd2 O1 C18 -7.7(6) . . . . ?
Cl3 Cd2 O1 C18 36.0(10) . . . . ?
Cl2 Cd2 O1 C18 -176.4(6) . . . . ?
Cl3 Cd2 O1 C18 88.0(6) 3_755 . . . ?
Cl1 Cd2 O1 C18 -92.8(6) . . . . ?
N4 Cd2 O1 Cd1 175.8(3) . . . 3_756 ?
Cl3 Cd2 O1 Cd1 -140.5(4) . . . 3_756 ?
Cl2 Cd2 O1 Cd1 7.1(2) . . . 3_756 ?
Cl3 Cd2 O1 Cd1 -88.5(2) 3_755 . . 3_756 ?
Cl1 Cd2 O1 Cd1 90.7(2) . . . 3_756 ?
O1 Cd1 N1 C5 -79.6(7) 3_756 . . . ?
N3 Cd1 N1 C5 27.3(8) . . . . ?
N2 Cd1 N1 C5 7.1(6) . . . . ?
Cl1 Cd1 N1 C5 120.5(7) . . . . ?
Cl2 Cd1 N1 C5 -170.7(5) . . . . ?
O1 Cd1 N1 C1 115.1(7) 3_756 . . . ?
N3 Cd1 N1 C1 -138.0(6) . . . . ?
N2 Cd1 N1 C1 -158.3(7) . . . . ?
Cl1 Cd1 N1 C1 -44.9(7) . . . . ?
Cl2 Cd1 N1 C1 24.0(9) . . . . ?
O1 Cd1 N2 C7 -75.4(7) 3_756 . . . ?
N3 Cd1 N2 C7 24.2(7) . . . . ?
N1 Cd1 N2 C7 -173.5(8) . . . . ?
Cl1 Cd1 N2 C7 112.4(7) . . . . ?
Cl2 Cd1 N2 C7 4.4(9) . . . . ?
O1 Cd1 N2 C6 71.7(6) 3_756 . . . ?
N3 Cd1 N2 C6 171.4(7) . . . . ?
N1 Cd1 N2 C6 -26.3(6) . . . . ?
Cl1 Cd1 N2 C6 -100.4(6) . . . . ?
Cl2 Cd1 N2 C6 151.5(5) . . . . ?
O1 Cd1 N3 C8 81.4(6) 3_756 . . . ?
N1 Cd1 N3 C8 -24.8(7) . . . . ?
N2 Cd1 N3 C8 -4.6(6) . . . . ?
Cl1 Cd1 N3 C8 -112.0(6) . . . . ?
Cl2 Cd1 N3 C8 164.7(6) . . . . ?
O1 Cd1 N3 C12 -113.3(7) 3_756 . . . ?
N1 Cd1 N3 C12 140.4(7) . . . . ?
N2 Cd1 N3 C12 160.7(8) . . . . ?
Cl1 Cd1 N3 C12 53.3(7) . . . . ?
Cl2 Cd1 N3 C12 -30.0(7) . . . . ?
O1 Cd2 N4 C13 -174.5(8) . . . . ?
Cl3 Cd2 N4 C13 17.0(8) . . . . ?
Cl2 Cd2 N4 C13 -149.1(6) . . . . ?
Cl3 Cd2 N4 C13 103.7(7) 3_755 . . . ?
Cl1 Cd2 N4 C13 -72.3(7) . . . . ?
O1 Cd2 N4 C17 3.2(6) . . . . ?
Cl3 Cd2 N4 C17 -165.3(6) . . . . ?
Cl2 Cd2 N4 C17 28.6(9) . . . . ?
Cl3 Cd2 N4 C17 -78.6(6) 3_755 . . . ?
Cl1 Cd2 N4 C17 105.4(6) . . . . ?
C5 N1 C1 C2 -0.5(14) . . . . ?
Cd1 N1 C1 C2 165.4(8) . . . . ?
N1 C1 C2 C3 -0.6(17) . . . . ?
C1 C2 C3 C4 1.1(18) . . . . ?
C2 C3 C4 C5 -0.5(18) . . . . ?
C1 N1 C5 C4 1.1(14) . . . . ?
Cd1 N1 C5 C4 -165.0(8) . . . . ?
C1 N1 C5 C6 177.2(8) . . . . ?
Cd1 N1 C5 C6 11.1(11) . . . . ?
C3 C4 C5 N1 -0.6(16) . . . . ?
C3 C4 C5 C6 -176.5(10) . . . . ?
C7 N2 C6 C7 1.6(16) . . . 3_656 ?
Cd1 N2 C6 C7 -143.4(8) . . . 3_656 ?
C7 N2 C6 C5 -172.7(8) . . . . ?
Cd1 N2 C6 C5 42.3(10) . . . . ?
N1 C5 C6 N2 -35.6(12) . . . . ?
C4 C5 C6 N2 140.6(10) . . . . ?
N1 C5 C6 C7 150.5(9) . . . 3_656 ?
C4 C5 C6 C7 -33.3(16) . . . 3_656 ?
C6 N2 C7 C6 -1.6(16) . . . 3_656 ?
Cd1 N2 C7 C6 143.0(7) . . . 3_656 ?
C6 N2 C7 C8 175.4(8) . . . . ?
Cd1 N2 C7 C8 -40.0(10) . . . . ?
C12 N3 C8 C9 0.0(13) . . . . ?
Cd1 N3 C8 C9 165.6(7) . . . . ?
C12 N3 C8 C7 -179.1(9) . . . . ?
Cd1 N3 C8 C7 -13.6(10) . . . . ?
N2 C7 C8 N3 35.9(12) . . . . ?
C6 C7 C8 N3 -147.5(10) 3_656 . . . ?
N2 C7 C8 C9 -143.2(9) . . . . ?
C6 C7 C8 C9 33.3(16) 3_656 . . . ?
N3 C8 C9 C10 -1.0(14) . . . . ?
C7 C8 C9 C10 178.1(9) . . . . ?
C8 C9 C10 C11 3.9(15) . . . . ?
C9 C10 C11 C12 -5.7(15) . . . . ?
C8 N3 C12 C11 -2.1(15) . . . . ?
Cd1 N3 C12 C11 -167.2(8) . . . . ?
C10 C11 C12 N3 5.0(16) . . . . ?
C17 N4 C13 C14 -2.8(15) . . . . ?
Cd2 N4 C13 C14 174.8(8) . . . . ?
N4 C13 C14 C15 1.0(17) . . . . ?
C13 C14 C15 C16 1.6(19) . . . . ?
C14 C15 C16 C17 -2.3(18) . . . . ?
C13 N4 C17 C16 2.1(13) . . . . ?
Cd2 N4 C17 C16 -175.8(7) . . . . ?
C13 N4 C17 C18 178.5(8) . . . . ?
Cd2 N4 C17 C18 0.6(10) . . . . ?
C15 C16 C17 N4 0.4(15) . . . . ?
C15 C16 C17 C18 -175.7(9) . . . . ?
Cd1 O1 C18 O2 9.1(13) 3_756 . . . ?
Cd2 O1 C18 O2 -166.9(8) . . . . ?
Cd1 O1 C18 C17 -173.3(5) 3_756 . . . ?
Cd2 O1 C18 C17 10.8(10) . . . . ?
N4 C17 C18 O2 170.2(8) . . . . ?
C16 C17 C18 O2 -13.5(13) . . . . ?
N4 C17 C18 O1 -7.7(12) . . . . ?
C16 C17 C18 O1 168.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.90
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_o
_database_code_depnum_ccdc_archive 'CCDC 987350'
_audit_update_record             
;
2014-04-28 deposited with the CCDC.
2015-03-18 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 H26 Cd2 N10 O13'
_chemical_formula_weight         899.36

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   C2/c

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

_cell_length_a                   9.6448(10)
_cell_length_b                   20.427(2)
_cell_length_c                   32.039(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.806(2)
_cell_angle_gamma                90.00
_cell_volume                     6311.5(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1752
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      19.35

_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    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3568
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7345
_exptl_absorpt_correction_T_max  0.8586
_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            10092
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.23
_reflns_number_total             3042
_reflns_number_gt                2390
_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)+(0.0266P)²+4.3157P] 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         3042
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_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 0.82351(5) 0.79881(2) 0.650821(16) 0.0389(2) Uani 1 1 d . . .
Cd2 Cd 1.19967(6) 1.02449(2) 0.579650(17) 0.0451(2) Uani 1 1 d . . .
O1 O 1.1038(6) 1.0497(3) 0.50255(15) 0.0675(17) Uani 1 1 d . . .
O2 O 1.2703(6) 1.1005(2) 0.53364(16) 0.0604(16) Uani 1 1 d . . .
O3 O 1.2276(6) 1.1186(3) 0.46830(17) 0.0751(18) Uani 1 1 d . . .
O4 O 1.4088(5) 1.0591(2) 0.61365(17) 0.0600(15) Uani 1 1 d . . .
O5 O 1.4747(6) 1.0254(3) 0.67440(18) 0.081(2) Uani 1 1 d . . .
O6 O 1.2881(6) 0.9872(3) 0.64530(15) 0.0652(16) Uani 1 1 d . . .
O7 O 0.5824(7) 0.8972(3) 0.6116(2) 0.114(3) Uani 1 1 d . . .
O8 O 0.6141(6) 0.7963(3) 0.61083(19) 0.087(2) Uani 1 1 d . . .
O9 O 0.4383(7) 0.8364(3) 0.57974(19) 0.086(2) Uani 1 1 d . . .
O10 O 0.6693(6) 0.7418(3) 0.69755(17) 0.0754(18) Uani 1 1 d . . .
O11 O 0.7421(6) 0.6814(3) 0.6480(2) 0.0708(17) Uani 1 1 d . . .
O12 O 0.6090(6) 0.6388(3) 0.69406(18) 0.084(2) Uani 1 1 d . . .
O13 O 1.3344(7) 0.9487(3) 0.5437(2) 0.068(2) Uani 1 1 d . . .
H13 H 1.378(9) 0.933(4) 0.559(3) 0.07(4) Uiso 1 1 d . . .
N1 N 0.9936(6) 1.0743(3) 0.59686(17) 0.0412(15) Uani 1 1 d . . .
N2 N 0.7855(6) 0.8909(3) 0.69180(17) 0.0386(15) Uani 1 1 d . . .
N3 N 1.0235(6) 0.7514(3) 0.68347(17) 0.0446(16) Uani 1 1 d . . .
N4 N 0.9288(6) 0.7846(3) 0.58747(17) 0.0410(15) Uani 1 1 d . . .
N5 N 1.0255(6) 0.8776(2) 0.64502(17) 0.0350(15) Uani 1 1 d . . .
N6 N 1.0328(6) 0.9404(2) 0.58368(16) 0.0369(15) Uani 1 1 d . . .
H6A H 1.0006 0.9319 0.5574 0.044 Uiso 1 1 calc R . .
N7 N 1.1999(7) 1.0900(3) 0.5010(2) 0.0481(17) Uani 1 1 d . . .
N8 N 1.3944(7) 1.0238(3) 0.6448(2) 0.0513(18) Uani 1 1 d . . .
N9 N 0.5440(8) 0.8429(4) 0.6015(2) 0.064(2) Uani 1 1 d . . .
N10 N 0.6712(8) 0.6866(4) 0.6805(3) 0.062(2) Uani 1 1 d . . .
C1 C 0.9709(9) 1.1391(4) 0.5936(2) 0.055(2) Uani 1 1 d . . .
H1 H 1.0461 1.1667 0.5894 0.066 Uiso 1 1 calc R . .
C2 C 0.8413(11) 1.1660(4) 0.5962(2) 0.059(2) Uani 1 1 d . . .
H2 H 0.8286 1.2109 0.5936 0.071 Uiso 1 1 calc R . .
C3 C 0.7306(9) 1.1255(4) 0.6027(2) 0.056(2) Uani 1 1 d . . .
H3 H 0.6413 1.1424 0.6042 0.067 Uiso 1 1 calc R . .
C4 C 0.7541(9) 1.0584(4) 0.6070(2) 0.053(2) Uani 1 1 d . . .
H4 H 0.6808 1.0300 0.6120 0.064 Uiso 1 1 calc R . .
C5 C 0.8857(8) 1.0349(3) 0.6038(2) 0.0356(18) Uani 1 1 d . . .
C6 C 0.9147(7) 0.9629(3) 0.60918(19) 0.0349(18) Uani 1 1 d . . .
H6 H 0.8315 0.9375 0.6021 0.042 Uiso 1 1 calc R . .
C7 C 0.9686(7) 0.9437(3) 0.6529(2) 0.0371(19) Uani 1 1 d . . .
H7 H 1.0454 0.9729 0.6605 0.045 Uiso 1 1 calc R . .
C8 C 0.8650(7) 0.9446(3) 0.6874(2) 0.0338(18) Uani 1 1 d . . .
C9 C 0.8565(8) 0.9980(3) 0.7139(2) 0.045(2) Uani 1 1 d . . .
H9 H 0.9142 1.0340 0.7103 0.054 Uiso 1 1 calc R . .
C10 C 0.7606(8) 0.9970(4) 0.7459(2) 0.049(2) Uani 1 1 d . . .
H10 H 0.7522 1.0322 0.7641 0.059 Uiso 1 1 calc R . .
C11 C 0.6792(8) 0.9428(4) 0.7496(2) 0.050(2) Uani 1 1 d . . .
H11 H 0.6143 0.9402 0.7708 0.060 Uiso 1 1 calc R . .
C12 C 0.6938(8) 0.8918(4) 0.7219(2) 0.047(2) Uani 1 1 d . . .
H12 H 0.6354 0.8559 0.7245 0.057 Uiso 1 1 calc R . .
C13 C 1.1400(8) 0.7870(3) 0.6839(2) 0.0366(19) Uani 1 1 d . . .
C14 C 1.2671(8) 0.7592(4) 0.6945(2) 0.051(2) Uani 1 1 d . . .
H14 H 1.3475 0.7843 0.6940 0.062 Uiso 1 1 calc R . .
C15 C 1.2729(9) 0.6942(4) 0.7056(2) 0.064(3) Uani 1 1 d . . .
H15 H 1.3570 0.6750 0.7132 0.077 Uiso 1 1 calc R . .
C16 C 1.1542(11) 0.6584(4) 0.7052(2) 0.069(3) Uani 1 1 d . . .
H16 H 1.1553 0.6145 0.7130 0.083 Uiso 1 1 calc R . .
C17 C 1.0334(9) 0.6880(4) 0.6931(2) 0.060(2) Uani 1 1 d . . .
H17 H 0.9535 0.6626 0.6916 0.072 Uiso 1 1 calc R . .
C18 C 1.1288(7) 0.8583(3) 0.6776(2) 0.047(2) Uani 1 1 d . . .
H18A H 1.2190 0.8752 0.6699 0.056 Uiso 1 1 calc R . .
H18B H 1.1038 0.8786 0.7038 0.056 Uiso 1 1 calc R . .
C19 C 1.0373(7) 0.8200(3) 0.5759(2) 0.0344(18) Uani 1 1 d . . .
C20 C 1.1048(8) 0.8087(3) 0.5395(2) 0.054(2) Uani 1 1 d . . .
H20 H 1.1834 0.8329 0.5331 0.064 Uiso 1 1 calc R . .
C21 C 1.0566(9) 0.7614(4) 0.5121(2) 0.056(2) Uani 1 1 d . . .
H21 H 1.1013 0.7540 0.4870 0.068 Uiso 1 1 calc R . .
C22 C 0.9435(9) 0.7262(4) 0.5223(3) 0.060(2) Uani 1 1 d . . .
H22 H 0.9070 0.6949 0.5041 0.072 Uiso 1 1 calc R . .
C23 C 0.8840(8) 0.7381(3) 0.5603(3) 0.052(2) Uani 1 1 d . . .
H23 H 0.8084 0.7126 0.5679 0.063 Uiso 1 1 calc R . .
C24 C 1.0821(7) 0.8778(3) 0.6026(2) 0.0368(19) Uani 1 1 d . . .
H24 H 1.1836 0.8786 0.6045 0.044 Uiso 1 1 calc R . .
C32 C 1.3560(11) 0.9397(4) 0.5009(3) 0.103(3) Uani 1 1 d . . .
H32A H 1.3460 0.9808 0.4867 0.155 Uiso 1 1 calc R . .
H32B H 1.2890 0.9092 0.4900 0.155 Uiso 1 1 calc R . .
H32C H 1.4477 0.9229 0.4967 0.155 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 2.301(6) . ?
Cd1 N2 2.326(5) . ?
Cd1 O8 2.377(6) . ?
Cd1 N3 2.387(6) . ?
Cd1 O10 2.424(6) . ?
Cd1 O11 2.525(5) . ?
Cd1 N5 2.536(5) . ?
Cd2 O2 2.253(5) . ?
Cd2 N1 2.307(6) . ?
Cd2 O13 2.335(6) . ?
Cd2 N6 2.358(5) . ?
Cd2 O6 2.384(5) . ?
Cd2 O4 2.386(5) . ?
O1 N7 1.242(7) . ?
O2 N7 1.258(7) . ?
O3 N7 1.231(7) . ?
O4 N8 1.239(7) . ?
O5 N8 1.217(7) . ?
O6 N8 1.270(7) . ?
O7 N9 1.212(7) . ?
O8 N9 1.202(7) . ?
O9 N9 1.234(8) . ?
O10 N10 1.253(8) . ?
O11 N10 1.257(8) . ?
O12 N10 1.228(8) . ?
O13 C32 1.403(10) . ?
O13 H13 0.73(7) . ?
N1 C5 1.336(8) . ?
N1 C1 1.345(8) . ?
N2 C12 1.317(9) . ?
N2 C8 1.347(8) . ?
N3 C17 1.335(8) . ?
N3 C13 1.338(8) . ?
N4 C19 1.329(8) . ?
N4 C23 1.354(8) . ?
N5 C24 1.472(8) . ?
N5 C7 1.480(7) . ?
N5 C18 1.485(7) . ?
N6 C6 1.484(8) . ?
N6 C24 1.491(7) . ?
N6 H6A 0.9100 . ?
C1 C2 1.369(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.507(8) . ?
C6 C7 1.538(8) . ?
C6 H6 0.9800 . ?
C7 C8 1.502(9) . ?
C7 H7 0.9800 . ?
C8 C9 1.384(9) . ?
C9 C10 1.390(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.388(9) . ?
C13 C18 1.476(8) . ?
C14 C15 1.376(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.365(9) . ?
C19 C24 1.517(8) . ?
C20 C21 1.382(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.351(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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 N2 132.5(2) . . ?
N4 Cd1 O8 84.5(2) . . ?
N2 Cd1 O8 100.5(2) . . ?
N4 Cd1 N3 88.4(2) . . ?
N2 Cd1 N3 102.32(19) . . ?
O8 Cd1 N3 154.5(2) . . ?
N4 Cd1 O10 140.0(2) . . ?
N2 Cd1 O10 86.4(2) . . ?
O8 Cd1 O10 78.4(2) . . ?
N3 Cd1 O10 91.9(2) . . ?
N4 Cd1 O11 89.4(2) . . ?
N2 Cd1 O11 137.5(2) . . ?
O8 Cd1 O11 72.48(19) . . ?
N3 Cd1 O11 83.07(19) . . ?
O10 Cd1 O11 51.1(2) . . ?
N4 Cd1 N5 70.53(19) . . ?
N2 Cd1 N5 69.8(2) . . ?
O8 Cd1 N5 128.45(18) . . ?
N3 Cd1 N5 70.89(19) . . ?
O10 Cd1 N5 146.02(19) . . ?
O11 Cd1 N5 147.05(19) . . ?
O2 Cd2 N1 97.0(2) . . ?
O2 Cd2 O13 87.6(2) . . ?
N1 Cd2 O13 153.9(2) . . ?
O2 Cd2 N6 138.63(18) . . ?
N1 Cd2 N6 73.6(2) . . ?
O13 Cd2 N6 86.0(2) . . ?
O2 Cd2 O6 133.62(19) . . ?
N1 Cd2 O6 103.25(19) . . ?
O13 Cd2 O6 91.6(2) . . ?
N6 Cd2 O6 87.42(18) . . ?
O2 Cd2 O4 80.39(19) . . ?
N1 Cd2 O4 119.07(19) . . ?
O13 Cd2 O4 87.1(2) . . ?
N6 Cd2 O4 139.81(18) . . ?
O6 Cd2 O4 53.28(17) . . ?
N7 O2 Cd2 105.2(4) . . ?
N8 O4 Cd2 95.3(4) . . ?
N8 O6 Cd2 94.5(4) . . ?
N9 O8 Cd1 126.0(6) . . ?
N10 O10 Cd1 98.6(5) . . ?
N10 O11 Cd1 93.6(5) . . ?
C32 O13 Cd2 131.4(6) . . ?
C32 O13 H13 122(8) . . ?
Cd2 O13 H13 106(7) . . ?
C5 N1 C1 118.6(6) . . ?
C5 N1 Cd2 116.7(5) . . ?
C1 N1 Cd2 123.7(5) . . ?
C12 N2 C8 116.9(6) . . ?
C12 N2 Cd1 122.5(5) . . ?
C8 N2 Cd1 120.4(5) . . ?
C17 N3 C13 117.8(6) . . ?
C17 N3 Cd1 123.4(5) . . ?
C13 N3 Cd1 117.2(4) . . ?
C19 N4 C23 116.7(6) . . ?
C19 N4 Cd1 122.4(5) . . ?
C23 N4 Cd1 120.9(5) . . ?
C24 N5 C7 107.4(5) . . ?
C24 N5 C18 113.3(5) . . ?
C7 N5 C18 111.7(5) . . ?
C24 N5 Cd1 111.4(4) . . ?
C7 N5 Cd1 106.2(4) . . ?
C18 N5 Cd1 106.8(4) . . ?
C6 N6 C24 106.5(5) . . ?
C6 N6 Cd2 109.5(4) . . ?
C24 N6 Cd2 115.7(4) . . ?
C6 N6 H6A 108.3 . . ?
C24 N6 H6A 108.3 . . ?
Cd2 N6 H6A 108.3 . . ?
O3 N7 O1 121.4(6) . . ?
O3 N7 O2 120.4(7) . . ?
O1 N7 O2 118.3(7) . . ?
O5 N8 O4 122.4(7) . . ?
O5 N8 O6 120.6(7) . . ?
O4 N8 O6 116.9(7) . . ?
O8 N9 O7 119.3(8) . . ?
O8 N9 O9 120.9(8) . . ?
O7 N9 O9 119.7(8) . . ?
O12 N10 O10 123.4(9) . . ?
O12 N10 O11 120.0(8) . . ?
O10 N10 O11 116.6(8) . . ?
N1 C1 C2 122.5(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.8(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.8(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.0(6) . . ?
N1 C5 C6 117.6(7) . . ?
C4 C5 C6 120.4(7) . . ?
N6 C6 C5 112.4(6) . . ?
N6 C6 C7 99.8(5) . . ?
C5 C6 C7 114.5(5) . . ?
N6 C6 H6 109.9 . . ?
C5 C6 H6 109.9 . . ?
C7 C6 H6 109.9 . . ?
N5 C7 C8 113.0(5) . . ?
N5 C7 C6 101.5(5) . . ?
C8 C7 C6 116.6(6) . . ?
N5 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C6 C7 H7 108.4 . . ?
N2 C8 C9 122.7(7) . . ?
N2 C8 C7 116.8(6) . . ?
C9 C8 C7 120.5(7) . . ?
C8 C9 C10 119.1(7) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 117.8(7) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 119.5(8) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 124.0(7) . . ?
N2 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N3 C13 C14 121.3(6) . . ?
N3 C13 C18 118.4(7) . . ?
C14 C13 C18 120.0(7) . . ?
C15 C14 C13 119.4(7) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 119.0(7) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 118.8(8) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N3 C17 C16 123.7(8) . . ?
N3 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
C13 C18 N5 113.9(5) . . ?
C13 C18 H18A 108.8 . . ?
N5 C18 H18A 108.8 . . ?
C13 C18 H18B 108.8 . . ?
N5 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N4 C19 C20 122.2(6) . . ?
N4 C19 C24 119.1(7) . . ?
C20 C19 C24 118.5(7) . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.0(8) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 117.9(7) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
N4 C23 C22 124.0(7) . . ?
N4 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
N5 C24 N6 104.9(5) . . ?
N5 C24 C19 114.3(6) . . ?
N6 C24 C19 110.7(5) . . ?
N5 C24 H24 108.9 . . ?
N6 C24 H24 108.9 . . ?
C19 C24 H24 108.9 . . ?
O13 C32 H32A 109.5 . . ?
O13 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O13 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
N1 Cd2 O2 N7 -77.1(4) . . . . ?
O13 Cd2 O2 N7 77.1(5) . . . . ?
N6 Cd2 O2 N7 -4.0(6) . . . . ?
O6 Cd2 O2 N7 167.1(4) . . . . ?
O4 Cd2 O2 N7 164.5(5) . . . . ?
O2 Cd2 O4 N8 177.0(4) . . . . ?
N1 Cd2 O4 N8 84.3(4) . . . . ?
O13 Cd2 O4 N8 -94.9(4) . . . . ?
N6 Cd2 O4 N8 -14.7(6) . . . . ?
O6 Cd2 O4 N8 -0.7(4) . . . . ?
O2 Cd2 O6 N8 -2.5(5) . . . . ?
N1 Cd2 O6 N8 -115.9(4) . . . . ?
O13 Cd2 O6 N8 85.8(4) . . . . ?
N6 Cd2 O6 N8 171.7(4) . . . . ?
O4 Cd2 O6 N8 0.7(4) . . . . ?
N4 Cd1 O8 N9 -103.7(7) . . . . ?
N2 Cd1 O8 N9 28.6(7) . . . . ?
N3 Cd1 O8 N9 -178.0(6) . . . . ?
O10 Cd1 O8 N9 112.6(7) . . . . ?
O11 Cd1 O8 N9 165.2(7) . . . . ?
N5 Cd1 O8 N9 -44.0(8) . . . . ?
N4 Cd1 O10 N10 11.2(6) . . . . ?
N2 Cd1 O10 N10 179.2(5) . . . . ?
O8 Cd1 O10 N10 77.7(5) . . . . ?
N3 Cd1 O10 N10 -78.6(5) . . . . ?
O11 Cd1 O10 N10 0.9(4) . . . . ?
N5 Cd1 O10 N10 -136.1(4) . . . . ?
N4 Cd1 O11 N10 -174.4(4) . . . . ?
N2 Cd1 O11 N10 -3.5(5) . . . . ?
O8 Cd1 O11 N10 -90.0(4) . . . . ?
N3 Cd1 O11 N10 97.2(4) . . . . ?
O10 Cd1 O11 N10 -0.9(4) . . . . ?
N5 Cd1 O11 N10 134.7(4) . . . . ?
O2 Cd2 O13 C32 -40.3(8) . . . . ?
N1 Cd2 O13 C32 60.8(10) . . . . ?
N6 Cd2 O13 C32 98.8(8) . . . . ?
O6 Cd2 O13 C32 -173.9(8) . . . . ?
O4 Cd2 O13 C32 -120.8(8) . . . . ?
O2 Cd2 N1 C5 143.4(5) . . . . ?
O13 Cd2 N1 C5 44.5(8) . . . . ?
N6 Cd2 N1 C5 4.6(4) . . . . ?
O6 Cd2 N1 C5 -78.6(5) . . . . ?
O4 Cd2 N1 C5 -133.7(4) . . . . ?
O2 Cd2 N1 C1 -25.3(5) . . . . ?
O13 Cd2 N1 C1 -124.2(6) . . . . ?
N6 Cd2 N1 C1 -164.1(6) . . . . ?
O6 Cd2 N1 C1 112.7(5) . . . . ?
O4 Cd2 N1 C1 57.6(6) . . . . ?
N4 Cd1 N2 C12 162.6(5) . . . . ?
O8 Cd1 N2 C12 70.4(5) . . . . ?
N3 Cd1 N2 C12 -98.2(5) . . . . ?
O10 Cd1 N2 C12 -7.0(5) . . . . ?
O11 Cd1 N2 C12 -5.0(6) . . . . ?
N5 Cd1 N2 C12 -162.3(5) . . . . ?
N4 Cd1 N2 C8 -22.2(6) . . . . ?
O8 Cd1 N2 C8 -114.3(5) . . . . ?
N3 Cd1 N2 C8 77.0(5) . . . . ?
O10 Cd1 N2 C8 168.2(5) . . . . ?
O11 Cd1 N2 C8 170.2(4) . . . . ?
N5 Cd1 N2 C8 12.9(4) . . . . ?
N4 Cd1 N3 C17 -94.6(6) . . . . ?
N2 Cd1 N3 C17 132.1(6) . . . . ?
O8 Cd1 N3 C17 -21.1(9) . . . . ?
O10 Cd1 N3 C17 45.4(6) . . . . ?
O11 Cd1 N3 C17 -5.0(6) . . . . ?
N5 Cd1 N3 C17 -164.6(6) . . . . ?
N4 Cd1 N3 C13 70.9(5) . . . . ?
N2 Cd1 N3 C13 -62.3(5) . . . . ?
O8 Cd1 N3 C13 144.4(5) . . . . ?
O10 Cd1 N3 C13 -149.0(5) . . . . ?
O11 Cd1 N3 C13 160.5(5) . . . . ?
N5 Cd1 N3 C13 1.0(5) . . . . ?
N2 Cd1 N4 C19 34.4(6) . . . . ?
O8 Cd1 N4 C19 133.6(5) . . . . ?
N3 Cd1 N4 C19 -70.9(5) . . . . ?
O10 Cd1 N4 C19 -161.9(4) . . . . ?
O11 Cd1 N4 C19 -154.0(5) . . . . ?
N5 Cd1 N4 C19 -0.6(5) . . . . ?
N2 Cd1 N4 C23 -147.1(5) . . . . ?
O8 Cd1 N4 C23 -47.9(5) . . . . ?
N3 Cd1 N4 C23 107.7(5) . . . . ?
O10 Cd1 N4 C23 16.6(7) . . . . ?
O11 Cd1 N4 C23 24.6(5) . . . . ?
N5 Cd1 N4 C23 178.0(5) . . . . ?
N4 Cd1 N5 C24 9.1(4) . . . . ?
N2 Cd1 N5 C24 -144.1(4) . . . . ?
O8 Cd1 N5 C24 -56.6(5) . . . . ?
N3 Cd1 N5 C24 104.3(4) . . . . ?
O10 Cd1 N5 C24 167.5(4) . . . . ?
O11 Cd1 N5 C24 64.6(5) . . . . ?
N4 Cd1 N5 C7 125.7(4) . . . . ?
N2 Cd1 N5 C7 -27.6(4) . . . . ?
O8 Cd1 N5 C7 59.9(5) . . . . ?
N3 Cd1 N5 C7 -139.1(4) . . . . ?
O10 Cd1 N5 C7 -75.9(5) . . . . ?
O11 Cd1 N5 C7 -178.8(4) . . . . ?
N4 Cd1 N5 C18 -115.0(4) . . . . ?
N2 Cd1 N5 C18 91.7(4) . . . . ?
O8 Cd1 N5 C18 179.2(4) . . . . ?
N3 Cd1 N5 C18 -19.9(4) . . . . ?
O10 Cd1 N5 C18 43.4(6) . . . . ?
O11 Cd1 N5 C18 -59.6(6) . . . . ?
O2 Cd2 N6 C6 -102.8(4) . . . . ?
N1 Cd2 N6 C6 -21.0(4) . . . . ?
O13 Cd2 N6 C6 175.5(4) . . . . ?
O6 Cd2 N6 C6 83.7(4) . . . . ?
O4 Cd2 N6 C6 94.9(4) . . . . ?
O2 Cd2 N6 C24 136.9(4) . . . . ?
N1 Cd2 N6 C24 -141.3(5) . . . . ?
O13 Cd2 N6 C24 55.1(4) . . . . ?
O6 Cd2 N6 C24 -36.7(4) . . . . ?
O4 Cd2 N6 C24 -25.5(6) . . . . ?
Cd2 O2 N7 O3 -170.8(5) . . . . ?
Cd2 O2 N7 O1 8.4(7) . . . . ?
Cd2 O4 N8 O5 -176.2(6) . . . . ?
Cd2 O4 N8 O6 1.2(7) . . . . ?
Cd2 O6 N8 O5 176.2(6) . . . . ?
Cd2 O6 N8 O4 -1.2(7) . . . . ?
Cd1 O8 N9 O7 2.7(12) . . . . ?
Cd1 O8 N9 O9 178.4(5) . . . . ?
Cd1 O10 N10 O12 178.0(6) . . . . ?
Cd1 O10 N10 O11 -1.7(7) . . . . ?
Cd1 O11 N10 O12 -178.1(6) . . . . ?
Cd1 O11 N10 O10 1.6(7) . . . . ?
C5 N1 C1 C2 -1.4(10) . . . . ?
Cd2 N1 C1 C2 167.1(6) . . . . ?
N1 C1 C2 C3 0.5(12) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C1 N1 C5 C4 0.8(10) . . . . ?
Cd2 N1 C5 C4 -168.5(5) . . . . ?
C1 N1 C5 C6 -177.4(6) . . . . ?
Cd2 N1 C5 C6 13.3(7) . . . . ?
C3 C4 C5 N1 0.5(11) . . . . ?
C3 C4 C5 C6 178.7(6) . . . . ?
C24 N6 C6 C5 160.2(5) . . . . ?
Cd2 N6 C6 C5 34.4(6) . . . . ?
C24 N6 C6 C7 38.5(6) . . . . ?
Cd2 N6 C6 C7 -87.4(4) . . . . ?
N1 C5 C6 N6 -33.1(8) . . . . ?
C4 C5 C6 N6 148.7(6) . . . . ?
N1 C5 C6 C7 79.9(8) . . . . ?
C4 C5 C6 C7 -98.3(8) . . . . ?
C24 N5 C7 C8 159.6(5) . . . . ?
C18 N5 C7 C8 -75.7(7) . . . . ?
Cd1 N5 C7 C8 40.3(6) . . . . ?
C24 N5 C7 C6 33.9(6) . . . . ?
C18 N5 C7 C6 158.6(5) . . . . ?
Cd1 N5 C7 C6 -85.3(5) . . . . ?
N6 C6 C7 N5 -43.6(6) . . . . ?
C5 C6 C7 N5 -163.8(6) . . . . ?
N6 C6 C7 C8 -166.7(5) . . . . ?
C5 C6 C7 C8 73.0(8) . . . . ?
C12 N2 C8 C9 2.5(9) . . . . ?
Cd1 N2 C8 C9 -173.0(5) . . . . ?
C12 N2 C8 C7 -179.5(6) . . . . ?
Cd1 N2 C8 C7 5.0(7) . . . . ?
N5 C7 C8 N2 -33.1(8) . . . . ?
C6 C7 C8 N2 83.9(7) . . . . ?
N5 C7 C8 C9 145.0(6) . . . . ?
C6 C7 C8 C9 -98.0(7) . . . . ?
N2 C8 C9 C10 -1.3(10) . . . . ?
C7 C8 C9 C10 -179.3(6) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 C12 -0.5(10) . . . . ?
C8 N2 C12 C11 -2.8(10) . . . . ?
Cd1 N2 C12 C11 172.6(5) . . . . ?
C10 C11 C12 N2 1.8(11) . . . . ?
C17 N3 C13 C14 -0.7(10) . . . . ?
Cd1 N3 C13 C14 -167.0(5) . . . . ?
C17 N3 C13 C18 -173.7(6) . . . . ?
Cd1 N3 C13 C18 19.9(8) . . . . ?
N3 C13 C14 C15 -1.4(11) . . . . ?
C18 C13 C14 C15 171.6(7) . . . . ?
C13 C14 C15 C16 1.2(12) . . . . ?
C14 C15 C16 C17 1.0(12) . . . . ?
C13 N3 C17 C16 3.0(11) . . . . ?
Cd1 N3 C17 C16 168.5(6) . . . . ?
C15 C16 C17 N3 -3.2(13) . . . . ?
N3 C13 C18 N5 -40.6(9) . . . . ?
C14 C13 C18 N5 146.2(6) . . . . ?
C24 N5 C18 C13 -86.0(7) . . . . ?
C7 N5 C18 C13 152.6(6) . . . . ?
Cd1 N5 C18 C13 37.0(7) . . . . ?
C23 N4 C19 C20 -2.7(10) . . . . ?
Cd1 N4 C19 C20 175.8(5) . . . . ?
C23 N4 C19 C24 173.1(6) . . . . ?
Cd1 N4 C19 C24 -8.4(8) . . . . ?
N4 C19 C20 C21 3.5(11) . . . . ?
C24 C19 C20 C21 -172.4(6) . . . . ?
C19 C20 C21 C22 -1.0(12) . . . . ?
C20 C21 C22 C23 -1.8(12) . . . . ?
C19 N4 C23 C22 -0.3(10) . . . . ?
Cd1 N4 C23 C22 -178.9(6) . . . . ?
C21 C22 C23 N4 2.6(12) . . . . ?
C7 N5 C24 N6 -10.4(6) . . . . ?
C18 N5 C24 N6 -134.1(5) . . . . ?
Cd1 N5 C24 N6 105.5(4) . . . . ?
C7 N5 C24 C19 -131.8(5) . . . . ?
C18 N5 C24 C19 104.5(6) . . . . ?
Cd1 N5 C24 C19 -15.9(6) . . . . ?
C6 N6 C24 N5 -18.5(6) . . . . ?
Cd2 N6 C24 N5 103.5(5) . . . . ?
C6 N6 C24 C19 105.2(6) . . . . ?
Cd2 N6 C24 C19 -132.8(5) . . . . ?
N4 C19 C24 N5 16.8(8) . . . . ?
C20 C19 C24 N5 -167.2(6) . . . . ?
N4 C19 C24 N6 -101.3(7) . . . . ?
C20 C19 C24 N6 74.6(8) . . . . ?

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
O13 H13 O9 0.73(7) 2.16(8) 2.752(9) 140(9) 1_655
N6 H6A O1 0.91 2.19 3.050(7) 157.7 5_776
N6 H6A O3 0.91 2.56 3.227(7) 131.1 5_776

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.23
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 987351'
_audit_update_record             
;
2014-10-18 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H58 Cd4 Cl4 N20 O3'
_chemical_formula_weight         1866.80

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.900(4)
_cell_length_b                   13.916(4)
_cell_length_c                   21.676(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.187(4)
_cell_angle_gamma                90.00
_cell_volume                     3852(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2221
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      20.52

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1852
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7647
_exptl_absorpt_correction_T_max  0.8820
_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            19467
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6977
_reflns_number_gt                4268
_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)+(0.0616P)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         6977
_refine_ls_number_parameters     486
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.639633(18) 0.330575(17) 0.098658(10) 0.04780(7) Uani 1 1 d . . .
Cd2 Cd 0.801999(18) 0.012525(18) 0.220085(11) 0.04908(7) Uani 1 1 d . . .
Cl1 Cl 0.55374(9) 0.48077(7) 0.12026(5) 0.0813(4) Uani 1 1 d . . .
Cl2 Cl 0.75317(8) -0.11158(7) 0.29007(5) 0.0815(3) Uani 1 1 d . . .
O1 O 0.1976(3) 0.2566(4) 0.08904(17) 0.199(2) Uani 1 1 d . . .
H1 H 0.1935 0.2012 0.1014 0.299 Uiso 1 1 calc R . .
O2 O 0.2146(4) 0.0450(6) 0.1248(3) 0.263(6) Uani 0.50 1 d PD . .
H2A H 0.2398(7) 0.0117(9) 0.0976(5) 0.394 Uiso 0.50 1 d PD . .
H2B H 0.1478(4) 0.047(2) 0.1200(13) 0.394 Uiso 0.50 1 d PD . .
N1 N 0.76632(19) 0.3794(2) 0.03264(11) 0.0542(9) Uani 1 1 d . . .
N2 N 0.79742(18) 0.28988(18) 0.14666(10) 0.0436(7) Uani 1 1 d . . .
N3 N 0.9618(2) 0.2379(2) 0.13769(14) 0.0802(12) Uani 1 1 d . . .
N4 N 0.96422(18) 0.06505(19) 0.26517(11) 0.0464(8) Uani 1 1 d . . .
N5 N 0.74386(18) 0.14753(19) 0.27167(11) 0.0485(8) Uani 1 1 d . . .
N6 N 0.8926(2) -0.0690(2) 0.14448(13) 0.0640(10) Uani 1 1 d . . .
N7 N 0.71305(18) 0.03852(18) 0.12679(11) 0.0467(8) Uani 1 1 d . . .
N8 N 0.7107(2) 0.0597(3) 0.02174(15) 0.0829(12) Uani 1 1 d . . .
N9 N 0.53909(19) 0.26302(19) 0.01170(11) 0.0494(8) Uani 1 1 d . . .
N10 N 0.53964(18) 0.22449(19) 0.15129(11) 0.0476(8) Uani 1 1 d . . .
C1 C 0.7516(3) 0.4322(3) -0.01917(15) 0.0712(13) Uani 1 1 d . . .
H1A H 0.6858 0.4587 -0.0316 0.085 Uiso 1 1 calc R . .
C2 C 0.8305(3) 0.4495(3) -0.05546(16) 0.0793(14) Uani 1 1 d . . .
H2 H 0.8177 0.4852 -0.0920 0.095 Uiso 1 1 calc R . .
C3 C 0.9253(3) 0.4130(3) -0.03582(17) 0.0810(14) Uani 1 1 d . . .
H3 H 0.9799 0.4248 -0.0585 0.097 Uiso 1 1 calc R . .
C4 C 0.9433(3) 0.3579(3) 0.01772(15) 0.0653(12) Uani 1 1 d . . .
H4 H 1.0091 0.3317 0.0308 0.078 Uiso 1 1 calc R . .
C5 C 0.8616(3) 0.3428(2) 0.05133(13) 0.0501(10) Uani 1 1 d . . .
C6 C 0.8754(2) 0.2889(2) 0.11076(14) 0.0466(9) Uani 1 1 d . . .
C7 C 0.9325(2) 0.1997(2) 0.19530(14) 0.0441(9) Uani 1 1 d . . .
C8 C 0.8318(2) 0.2365(2) 0.19887(14) 0.0460(9) Uani 1 1 d . . .
C9 C 1.0021(2) 0.1435(3) 0.24039(14) 0.0516(10) Uani 1 1 d . . .
C10 C 1.1077(3) 0.1669(3) 0.25668(16) 0.0665(12) Uani 1 1 d . . .
H10 H 1.1344 0.2211 0.2393 0.080 Uiso 1 1 calc R . .
C11 C 1.1727(3) 0.1119(3) 0.29760(18) 0.0753(14) Uani 1 1 d . . .
H11 H 1.2435 0.1267 0.3070 0.090 Uiso 1 1 calc R . .
C12 C 1.1308(3) 0.0334(3) 0.32494(17) 0.0682(12) Uani 1 1 d . . .
H12 H 1.1716 -0.0038 0.3547 0.082 Uiso 1 1 calc R . .
C13 C 1.0282(3) 0.0129(3) 0.30685(16) 0.0606(11) Uani 1 1 d . . .
H13 H 1.0003 -0.0405 0.3243 0.073 Uiso 1 1 calc R . .
C14 C 0.7685(2) 0.2343(2) 0.25013(13) 0.0469(10) Uani 1 1 d . . .
C15 C 0.7358(3) 0.3191(3) 0.27397(15) 0.0613(11) Uani 1 1 d . . .
H15 H 0.7539 0.3782 0.2584 0.074 Uiso 1 1 calc R . .
C16 C 0.6750(3) 0.3138(3) 0.32199(17) 0.0751(13) Uani 1 1 d . . .
H16 H 0.6505 0.3698 0.3385 0.090 Uiso 1 1 calc R . .
C17 C 0.6510(3) 0.2255(3) 0.34502(17) 0.0779(13) Uani 1 1 d . . .
H17 H 0.6124 0.2211 0.3781 0.093 Uiso 1 1 calc R . .
C18 C 0.6851(3) 0.1445(3) 0.31818(15) 0.0636(12) Uani 1 1 d . . .
H18 H 0.6669 0.0848 0.3327 0.076 Uiso 1 1 calc R . .
C19 C 0.9765(3) -0.1254(3) 0.1550(2) 0.0904(15) Uani 1 1 d . . .
H19 H 1.0014 -0.1423 0.1960 0.109 Uiso 1 1 calc R . .
C20 C 1.0281(3) -0.1597(4) 0.1085(2) 0.121(2) Uani 1 1 d . . .
H20 H 1.0860 -0.1997 0.1175 0.145 Uiso 1 1 calc R . .
C21 C 0.9916(3) -0.1329(4) 0.0475(2) 0.1131(18) Uani 1 1 d . . .
H21 H 1.0268 -0.1524 0.0151 0.136 Uiso 1 1 calc R . .
C22 C 0.9030(3) -0.0772(3) 0.03574(19) 0.0938(16) Uani 1 1 d . . .
H22 H 0.8755 -0.0618 -0.0051 0.113 Uiso 1 1 calc R . .
C23 C 0.8540(3) -0.0436(3) 0.08567(16) 0.0642(12) Uani 1 1 d . . .
C24 C 0.7616(3) 0.0148(2) 0.07682(15) 0.0536(11) Uani 1 1 d . . .
C25 C 0.6281(2) 0.1154(2) 0.04154(14) 0.0481(10) Uani 1 1 d . . .
C26 C 0.6332(2) 0.0990(2) 0.10586(13) 0.0419(9) Uani 1 1 d . . .
C27 C 0.5511(2) 0.1688(2) -0.00073(13) 0.0473(9) Uani 1 1 d . . .
C28 C 0.4895(3) 0.1259(3) -0.05075(15) 0.0629(12) Uani 1 1 d . . .
H28 H 0.4976 0.0609 -0.0590 0.075 Uiso 1 1 calc R . .
C29 C 0.4161(3) 0.1801(3) -0.08837(16) 0.0675(12) Uani 1 1 d . . .
H29 H 0.3733 0.1518 -0.1216 0.081 Uiso 1 1 calc R . .
C30 C 0.4070(3) 0.2765(3) -0.07608(17) 0.0737(13) Uani 1 1 d . . .
H30 H 0.3596 0.3146 -0.1016 0.088 Uiso 1 1 calc R . .
C31 C 0.4688(3) 0.3154(3) -0.02578(15) 0.0590(11) Uani 1 1 d . . .
H31 H 0.4618 0.3804 -0.0172 0.071 Uiso 1 1 calc R . .
C32 C 0.5591(2) 0.1303(2) 0.14849(13) 0.0447(9) Uani 1 1 d . . .
C33 C 0.5155(2) 0.0630(3) 0.18467(15) 0.0583(11) Uani 1 1 d . . .
H33 H 0.5312 -0.0019 0.1819 0.070 Uiso 1 1 calc R . .
C34 C 0.4490(3) 0.0939(3) 0.22455(17) 0.0723(12) Uani 1 1 d . . .
H34 H 0.4200 0.0504 0.2498 0.087 Uiso 1 1 calc R . .
C35 C 0.4260(3) 0.1900(3) 0.22674(17) 0.0730(13) Uani 1 1 d . . .
H35 H 0.3799 0.2119 0.2529 0.088 Uiso 1 1 calc R . .
C36 C 0.4718(2) 0.2546(3) 0.18964(16) 0.0670(12) Uani 1 1 d . . .
H36 H 0.4556 0.3196 0.1912 0.080 Uiso 1 1 calc R . .
C37 C 0.2681(4) 0.2614(7) 0.0521(2) 0.244(4) Uani 1 1 d . . .
H37A H 0.3163 0.3124 0.0653 0.366 Uiso 1 1 calc R . .
H37B H 0.2349 0.2736 0.0103 0.366 Uiso 1 1 calc R . .
H37C H 0.3054 0.2015 0.0532 0.366 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 N2 2.223(2) . ?
Cd1 N9 2.329(2) . ?
Cd1 N10 2.359(3) . ?
Cd1 N1 2.418(3) . ?
Cd1 Cl1 2.4420(12) . ?
Cd2 N7 2.208(2) . ?
Cd2 N4 2.299(2) . ?
Cd2 N5 2.362(3) . ?
Cd2 N6 2.426(3) . ?
Cd2 Cl2 2.4398(11) . ?
O1 C37 1.297(6) . ?
O1 H1 0.8200 . ?
O2 H2A 0.850(8) . ?
O2 H2B 0.853(6) . ?
N1 C1 1.333(4) . ?
N1 C5 1.338(4) . ?
N2 C6 1.357(4) . ?
N2 C8 1.374(4) . ?
N3 C6 1.379(4) . ?
N3 C7 1.455(4) . ?
N4 C9 1.339(4) . ?
N4 C13 1.346(4) . ?
N5 C18 1.345(4) . ?
N5 C14 1.348(4) . ?
N6 C19 1.330(5) . ?
N6 C23 1.348(4) . ?
N7 C26 1.358(4) . ?
N7 C24 1.367(4) . ?
N8 C24 1.423(4) . ?
N8 C25 1.433(4) . ?
N9 C31 1.343(4) . ?
N9 C27 1.352(4) . ?
N10 C32 1.337(4) . ?
N10 C36 1.357(4) . ?
C1 C2 1.393(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.337(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.479(4) . ?
C7 C8 1.409(4) . ?
C7 C9 1.457(4) . ?
C8 C14 1.470(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.365(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.355(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.379(5) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.372(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.409(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.433(5) . ?
C25 C26 1.405(4) . ?
C25 C27 1.456(4) . ?
C26 C32 1.487(4) . ?
C27 C28 1.384(4) . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.367(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.391(5) . ?
C33 C34 1.370(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
N2 Cd1 N9 130.04(9) . . ?
N2 Cd1 N10 98.14(9) . . ?
N9 Cd1 N10 81.89(9) . . ?
N2 Cd1 N1 72.41(9) . . ?
N9 Cd1 N1 88.85(9) . . ?
N10 Cd1 N1 157.59(9) . . ?
N2 Cd1 Cl1 122.57(7) . . ?
N9 Cd1 Cl1 106.57(7) . . ?
N10 Cd1 Cl1 98.55(7) . . ?
N1 Cd1 Cl1 103.66(7) . . ?
N7 Cd2 N4 131.30(9) . . ?
N7 Cd2 N5 98.31(9) . . ?
N4 Cd2 N5 82.94(9) . . ?
N7 Cd2 N6 72.27(9) . . ?
N4 Cd2 N6 86.51(9) . . ?
N5 Cd2 N6 155.20(9) . . ?
N7 Cd2 Cl2 122.60(7) . . ?
N4 Cd2 Cl2 105.11(7) . . ?
N5 Cd2 Cl2 98.11(7) . . ?
N6 Cd2 Cl2 106.30(8) . . ?
C37 O1 H1 109.5 . . ?
H2A O2 H2B 114.1(19) . . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 Cd1 128.8(2) . . ?
C5 N1 Cd1 112.5(2) . . ?
C6 N2 C8 106.8(2) . . ?
C6 N2 Cd1 115.99(18) . . ?
C8 N2 Cd1 133.6(2) . . ?
C6 N3 C7 105.0(3) . . ?
C9 N4 C13 119.0(3) . . ?
C9 N4 Cd2 116.79(18) . . ?
C13 N4 Cd2 123.2(2) . . ?
C18 N5 C14 118.3(3) . . ?
C18 N5 Cd2 125.5(2) . . ?
C14 N5 Cd2 116.2(2) . . ?
C19 N6 C23 119.9(3) . . ?
C19 N6 Cd2 128.2(2) . . ?
C23 N6 Cd2 111.6(2) . . ?
C26 N7 C24 107.2(2) . . ?
C26 N7 Cd2 132.7(2) . . ?
C24 N7 Cd2 116.69(19) . . ?
C24 N8 C25 105.1(3) . . ?
C31 N9 C27 119.5(3) . . ?
C31 N9 Cd1 121.4(2) . . ?
C27 N9 Cd1 119.12(18) . . ?
C32 N10 C36 118.2(3) . . ?
C32 N10 Cd1 118.19(19) . . ?
C36 N10 Cd1 123.2(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 122.0(3) . . ?
N2 C6 N3 112.5(3) . . ?
N2 C6 C5 119.1(3) . . ?
N3 C6 C5 128.3(3) . . ?
C8 C7 N3 105.6(3) . . ?
C8 C7 C9 130.0(3) . . ?
N3 C7 C9 124.2(3) . . ?
N2 C8 C7 110.1(3) . . ?
N2 C8 C14 119.0(3) . . ?
C7 C8 C14 130.5(3) . . ?
N4 C9 C10 119.2(3) . . ?
N4 C9 C7 118.8(3) . . ?
C10 C9 C7 122.0(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.6(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
N4 C13 C12 124.1(3) . . ?
N4 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
N5 C14 C15 122.5(3) . . ?
N5 C14 C8 117.7(3) . . ?
C15 C14 C8 119.8(3) . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N5 C18 C17 122.8(4) . . ?
N5 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
N6 C19 C20 123.2(4) . . ?
N6 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 118.2(4) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
N6 C23 C22 119.6(3) . . ?
N6 C23 C24 117.6(3) . . ?
C22 C23 C24 122.8(3) . . ?
N7 C24 N8 110.5(3) . . ?
N7 C24 C23 119.8(3) . . ?
N8 C24 C23 129.6(3) . . ?
C26 C25 N8 106.1(3) . . ?
C26 C25 C27 129.7(3) . . ?
N8 C25 C27 123.9(3) . . ?
N7 C26 C25 111.0(3) . . ?
N7 C26 C32 119.9(3) . . ?
C25 C26 C32 128.7(3) . . ?
N9 C27 C28 120.4(3) . . ?
N9 C27 C25 117.1(3) . . ?
C28 C27 C25 122.5(3) . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
N9 C31 C30 122.3(3) . . ?
N9 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
N10 C32 C33 122.7(3) . . ?
N10 C32 C26 117.2(3) . . ?
C33 C32 C26 120.0(3) . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
N10 C36 C35 121.2(3) . . ?
N10 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
N2 Cd1 N1 C1 -171.7(3) . . . . ?
N9 Cd1 N1 C1 55.3(3) . . . . ?
N10 Cd1 N1 C1 120.6(3) . . . . ?
Cl1 Cd1 N1 C1 -51.4(3) . . . . ?
N2 Cd1 N1 C5 11.6(2) . . . . ?
N9 Cd1 N1 C5 -121.3(2) . . . . ?
N10 Cd1 N1 C5 -56.1(3) . . . . ?
Cl1 Cd1 N1 C5 131.9(2) . . . . ?
N9 Cd1 N2 C6 56.8(3) . . . . ?
N10 Cd1 N2 C6 143.0(2) . . . . ?
N1 Cd1 N2 C6 -16.1(2) . . . . ?
Cl1 Cd1 N2 C6 -111.4(2) . . . . ?
N9 Cd1 N2 C8 -98.5(3) . . . . ?
N10 Cd1 N2 C8 -12.3(3) . . . . ?
N1 Cd1 N2 C8 -171.4(3) . . . . ?
Cl1 Cd1 N2 C8 93.3(3) . . . . ?
N7 Cd2 N4 C9 20.9(3) . . . . ?
N5 Cd2 N4 C9 -74.0(2) . . . . ?
N6 Cd2 N4 C9 83.5(2) . . . . ?
Cl2 Cd2 N4 C9 -170.5(2) . . . . ?
N7 Cd2 N4 C13 -147.6(2) . . . . ?
N5 Cd2 N4 C13 117.6(3) . . . . ?
N6 Cd2 N4 C13 -84.9(3) . . . . ?
Cl2 Cd2 N4 C13 21.0(3) . . . . ?
N7 Cd2 N5 C18 114.4(2) . . . . ?
N4 Cd2 N5 C18 -114.8(2) . . . . ?
N6 Cd2 N5 C18 179.7(2) . . . . ?
Cl2 Cd2 N5 C18 -10.4(2) . . . . ?
N7 Cd2 N5 C14 -62.5(2) . . . . ?
N4 Cd2 N5 C14 68.4(2) . . . . ?
N6 Cd2 N5 C14 2.8(3) . . . . ?
Cl2 Cd2 N5 C14 172.70(18) . . . . ?
N7 Cd2 N6 C19 -175.7(3) . . . . ?
N4 Cd2 N6 C19 48.7(3) . . . . ?
N5 Cd2 N6 C19 113.5(3) . . . . ?
Cl2 Cd2 N6 C19 -56.0(3) . . . . ?
N7 Cd2 N6 C23 10.6(2) . . . . ?
N4 Cd2 N6 C23 -125.0(2) . . . . ?
N5 Cd2 N6 C23 -60.2(3) . . . . ?
Cl2 Cd2 N6 C23 130.3(2) . . . . ?
N4 Cd2 N7 C26 -100.3(3) . . . . ?
N5 Cd2 N7 C26 -12.4(3) . . . . ?
N6 Cd2 N7 C26 -168.8(3) . . . . ?
Cl2 Cd2 N7 C26 92.8(3) . . . . ?
N4 Cd2 N7 C24 56.0(3) . . . . ?
N5 Cd2 N7 C24 143.9(2) . . . . ?
N6 Cd2 N7 C24 -12.5(2) . . . . ?
Cl2 Cd2 N7 C24 -110.9(2) . . . . ?
N2 Cd1 N9 C31 -152.7(2) . . . . ?
N10 Cd1 N9 C31 113.5(3) . . . . ?
N1 Cd1 N9 C31 -87.0(3) . . . . ?
Cl1 Cd1 N9 C31 16.9(3) . . . . ?
N2 Cd1 N9 C27 28.2(3) . . . . ?
N10 Cd1 N9 C27 -65.7(2) . . . . ?
N1 Cd1 N9 C27 93.8(2) . . . . ?
Cl1 Cd1 N9 C27 -162.2(2) . . . . ?
N2 Cd1 N10 C32 -58.2(2) . . . . ?
N9 Cd1 N10 C32 71.3(2) . . . . ?
N1 Cd1 N10 C32 4.8(3) . . . . ?
Cl1 Cd1 N10 C32 176.99(19) . . . . ?
N2 Cd1 N10 C36 114.4(2) . . . . ?
N9 Cd1 N10 C36 -116.1(2) . . . . ?
N1 Cd1 N10 C36 177.4(2) . . . . ?
Cl1 Cd1 N10 C36 -10.5(2) . . . . ?
C5 N1 C1 C2 1.3(5) . . . . ?
Cd1 N1 C1 C2 -175.2(3) . . . . ?
N1 C1 C2 C3 -1.8(6) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C1 N1 C5 C4 -0.7(5) . . . . ?
Cd1 N1 C5 C4 176.3(3) . . . . ?
C1 N1 C5 C6 177.0(3) . . . . ?
Cd1 N1 C5 C6 -6.0(3) . . . . ?
C3 C4 C5 N1 0.7(5) . . . . ?
C3 C4 C5 C6 -176.9(3) . . . . ?
C8 N2 C6 N3 -1.0(4) . . . . ?
Cd1 N2 C6 N3 -162.6(2) . . . . ?
C8 N2 C6 C5 -178.7(3) . . . . ?
Cd1 N2 C6 C5 19.7(4) . . . . ?
C7 N3 C6 N2 2.6(4) . . . . ?
C7 N3 C6 C5 -179.9(3) . . . . ?
N1 C5 C6 N2 -8.4(4) . . . . ?
C4 C5 C6 N2 169.2(3) . . . . ?
N1 C5 C6 N3 174.2(3) . . . . ?
C4 C5 C6 N3 -8.1(5) . . . . ?
C6 N3 C7 C8 -3.1(3) . . . . ?
C6 N3 C7 C9 -177.7(3) . . . . ?
C6 N2 C8 C7 -1.1(3) . . . . ?
Cd1 N2 C8 C7 155.8(2) . . . . ?
C6 N2 C8 C14 172.7(3) . . . . ?
Cd1 N2 C8 C14 -30.4(4) . . . . ?
N3 C7 C8 N2 2.6(3) . . . . ?
C9 C7 C8 N2 176.8(3) . . . . ?
N3 C7 C8 C14 -170.2(3) . . . . ?
C9 C7 C8 C14 3.9(6) . . . . ?
C13 N4 C9 C10 2.4(5) . . . . ?
Cd2 N4 C9 C10 -166.6(2) . . . . ?
C13 N4 C9 C7 -180.0(3) . . . . ?
Cd2 N4 C9 C7 11.0(4) . . . . ?
C8 C7 C9 N4 50.4(5) . . . . ?
N3 C7 C9 N4 -136.4(3) . . . . ?
C8 C7 C9 C10 -132.1(4) . . . . ?
N3 C7 C9 C10 41.1(5) . . . . ?
N4 C9 C10 C11 -0.5(5) . . . . ?
C7 C9 C10 C11 -178.0(3) . . . . ?
C9 C10 C11 C12 -2.4(6) . . . . ?
C10 C11 C12 C13 3.4(6) . . . . ?
C9 N4 C13 C12 -1.4(5) . . . . ?
Cd2 N4 C13 C12 166.8(3) . . . . ?
C11 C12 C13 N4 -1.5(6) . . . . ?
C18 N5 C14 C15 0.0(4) . . . . ?
Cd2 N5 C14 C15 177.1(2) . . . . ?
C18 N5 C14 C8 -179.4(3) . . . . ?
Cd2 N5 C14 C8 -2.3(3) . . . . ?
N2 C8 C14 N5 128.3(3) . . . . ?
C7 C8 C14 N5 -59.4(4) . . . . ?
N2 C8 C14 C15 -51.1(4) . . . . ?
C7 C8 C14 C15 121.2(4) . . . . ?
N5 C14 C15 C16 -0.1(5) . . . . ?
C8 C14 C15 C16 179.2(3) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C16 C17 C18 -2.3(5) . . . . ?
C14 N5 C18 C17 -1.1(4) . . . . ?
Cd2 N5 C18 C17 -177.9(2) . . . . ?
C16 C17 C18 N5 2.2(5) . . . . ?
C23 N6 C19 C20 0.5(6) . . . . ?
Cd2 N6 C19 C20 -172.8(3) . . . . ?
N6 C19 C20 C21 1.0(7) . . . . ?
C19 C20 C21 C22 -3.0(7) . . . . ?
C20 C21 C22 C23 3.6(7) . . . . ?
C19 N6 C23 C22 0.1(5) . . . . ?
Cd2 N6 C23 C22 174.4(3) . . . . ?
C19 N6 C23 C24 178.2(3) . . . . ?
Cd2 N6 C23 C24 -7.5(4) . . . . ?
C21 C22 C23 N6 -2.2(6) . . . . ?
C21 C22 C23 C24 179.8(4) . . . . ?
C26 N7 C24 N8 -1.1(4) . . . . ?
Cd2 N7 C24 N8 -163.1(2) . . . . ?
C26 N7 C24 C23 175.8(3) . . . . ?
Cd2 N7 C24 C23 13.8(4) . . . . ?
C25 N8 C24 N7 1.5(4) . . . . ?
C25 N8 C24 C23 -175.1(3) . . . . ?
N6 C23 C24 N7 -3.4(5) . . . . ?
C22 C23 C24 N7 174.7(3) . . . . ?
N6 C23 C24 N8 172.9(3) . . . . ?
C22 C23 C24 N8 -9.1(6) . . . . ?
C24 N8 C25 C26 -1.2(3) . . . . ?
C24 N8 C25 C27 -175.8(3) . . . . ?
C24 N7 C26 C25 0.3(3) . . . . ?
Cd2 N7 C26 C25 158.2(2) . . . . ?
C24 N7 C26 C32 174.2(3) . . . . ?
Cd2 N7 C26 C32 -27.9(4) . . . . ?
N8 C25 C26 N7 0.6(3) . . . . ?
C27 C25 C26 N7 174.7(3) . . . . ?
N8 C25 C26 C32 -172.6(3) . . . . ?
C27 C25 C26 C32 1.5(5) . . . . ?
C31 N9 C27 C28 -1.6(5) . . . . ?
Cd1 N9 C27 C28 177.5(2) . . . . ?
C31 N9 C27 C25 -179.8(3) . . . . ?
Cd1 N9 C27 C25 -0.6(4) . . . . ?
C26 C25 C27 N9 60.1(5) . . . . ?
N8 C25 C27 N9 -126.7(3) . . . . ?
C26 C25 C27 C28 -118.0(4) . . . . ?
N8 C25 C27 C28 55.2(5) . . . . ?
N9 C27 C28 C29 0.5(5) . . . . ?
C25 C27 C28 C29 178.6(3) . . . . ?
C27 C28 C29 C30 1.3(5) . . . . ?
C28 C29 C30 C31 -2.0(6) . . . . ?
C27 N9 C31 C30 1.0(5) . . . . ?
Cd1 N9 C31 C30 -178.2(3) . . . . ?
C29 C30 C31 N9 0.9(6) . . . . ?
C36 N10 C32 C33 -2.2(4) . . . . ?
Cd1 N10 C32 C33 170.7(2) . . . . ?
C36 N10 C32 C26 179.7(2) . . . . ?
Cd1 N10 C32 C26 -7.4(3) . . . . ?
N7 C26 C32 N10 130.8(3) . . . . ?
C25 C26 C32 N10 -56.5(4) . . . . ?
N7 C26 C32 C33 -47.4(4) . . . . ?
C25 C26 C32 C33 125.3(3) . . . . ?
N10 C32 C33 C34 0.6(4) . . . . ?
C26 C32 C33 C34 178.7(3) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
C32 N10 C36 C35 2.1(4) . . . . ?
Cd1 N10 C36 C35 -170.5(2) . . . . ?
C34 C35 C36 N10 -0.3(5) . . . . ?

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
O1 H1 O2 0.82 2.24 3.045(10) 167.0 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 987352'
_audit_update_record             
;
2014-10-18 deposited with the CCDC.
2015-03-18 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 H18 Cd2 Cl4 N6 O'
_chemical_formula_weight         773.04

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'
Cl Cl 0.1484 0.1585 '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

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                   20.685(3)
_cell_length_b                   12.3021(16)
_cell_length_c                   13.7360(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.5010(10)
_cell_angle_gamma                90.00
_cell_volume                     2845.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2424
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.91

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    1.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_T_max  0.8042
_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            7263
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2584
_reflns_number_gt                2113
_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)+(0.0515P)²+8.8762P] 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         2584
_refine_ls_number_parameters     171
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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 0.076467(9) 0.282981(14) 0.192053(15) 0.04848(6) Uani 1 1 d . . .
C2 C 0.13856(15) -0.0578(2) 0.1417(2) 0.0635(9) Uani 1 1 d . . .
H2 H 0.1153 -0.1057 0.0775 0.076 Uiso 1 1 calc R . .
C1 C 0.10023(15) 0.0355(2) 0.1358(2) 0.0622(10) Uani 1 1 d . . .
H1 H 0.0514 0.0509 0.0647 0.075 Uiso 1 1 calc R . .
C3 C 0.21142(13) -0.0784(2) 0.24358(19) 0.0529(7) Uani 1 1 d . . .
H3 H 0.2390 -0.1406 0.2494 0.063 Uiso 1 1 calc R . .
C4 C 0.24447(11) -0.00682(18) 0.33879(17) 0.0415(6) Uani 1 1 d . . .
H4 H 0.2950 -0.0185 0.4082 0.050 Uiso 1 1 calc R . .
C5 C 0.20011(11) 0.08279(17) 0.32760(16) 0.0365(6) Uani 1 1 d . . .
C6 C 0.22839(10) 0.16556(17) 0.42305(16) 0.0328(5) Uani 1 1 d . . .
C7 C 0.22664(10) 0.35239(16) 0.45375(16) 0.0326(5) Uani 1 1 d . . .
C8 C 0.19734(11) 0.45868(17) 0.38939(16) 0.0371(6) Uani 1 1 d . . .
C9 C 0.24163(13) 0.55322(19) 0.43026(18) 0.0484(7) Uani 1 1 d . . .
H9 H 0.2916 0.5544 0.5028 0.058 Uiso 1 1 calc R . .
C10 C 0.13653(18) 0.6421(2) 0.2551(2) 0.0731(11) Uani 1 1 d . . .
H10 H 0.1141 0.7045 0.2090 0.088 Uiso 1 1 calc R . .
C11 C 0.21027(16) 0.6457(2) 0.3613(2) 0.0658(9) Uani 1 1 d . . .
H11 H 0.2391 0.7102 0.3868 0.079 Uiso 1 1 calc R . .
C12 C 0.09585(15) 0.5448(2) 0.2172(2) 0.0633(10) Uani 1 1 d . . .
H12 H 0.0461 0.5424 0.1443 0.076 Uiso 1 1 calc R . .
N1 N 0.12871(10) 0.10482(16) 0.22534(16) 0.0456(6) Uani 1 1 d . . .
N3 N 0.12591(10) 0.45292(15) 0.28263(15) 0.0450(6) Uani 1 1 d . . .
N2 N 0.20628(8) 0.26711(14) 0.38097(14) 0.0336(5) Uani 1 1 d . . .
Cl1 Cl 0.09120(4) 0.31289(7) 0.02585(6) 0.0731(3) Uani 1 1 d . . .
Cl2 Cl -0.06613(4) 0.26441(8) 0.08864(7) 0.0929(3) Uani 1 1 d . . .
O1 O 0.0000 0.8896(6) 0.2500 0.413(3) Uani 1 2 d SD . .
H1A H 0.0408(8) 0.890(11) 0.3220(7) 0.619 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.3424(18) . ?
Cd1 N1 2.3679(19) . ?
Cd1 N2 2.4268(13) . ?
Cd1 Cl2 2.4298(8) . ?
Cd1 Cl1 2.4995(10) . ?
C2 C3 1.358(3) . ?
C2 C1 1.370(4) . ?
C2 H2 0.9300 . ?
C1 N1 1.321(3) . ?
C1 H1 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.348(2) . ?
C5 C6 1.486(3) . ?
C6 N2 1.340(3) . ?
C6 C7 1.396(3) 7_556 ?
C7 N2 1.337(3) . ?
C7 C6 1.396(3) 7_556 ?
C7 C8 1.495(3) . ?
C8 N3 1.350(2) . ?
C8 C9 1.382(3) . ?
C9 C11 1.378(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(3) . ?
C10 C12 1.379(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N3 1.350(3) . ?
C12 H12 0.9300 . ?
O1 H1A 0.849(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N1 135.57(5) . . ?
N3 Cd1 N2 68.48(6) . . ?
N1 Cd1 N2 67.76(6) . . ?
N3 Cd1 Cl2 113.69(5) . . ?
N1 Cd1 Cl2 106.79(5) . . ?
N2 Cd1 Cl2 146.23(6) . . ?
N3 Cd1 Cl1 96.12(6) . . ?
N1 Cd1 Cl1 91.64(6) . . ?
N2 Cd1 Cl1 110.03(5) . . ?
Cl2 Cd1 Cl1 103.32(3) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.04(16) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.00(19) . . ?
N1 C5 C6 114.41(18) . . ?
C4 C5 C6 123.49(15) . . ?
N2 C6 C7 119.36(18) . 7_556 ?
N2 C6 C5 113.42(16) . . ?
C7 C6 C5 127.22(18) 7_556 . ?
N2 C7 C6 118.74(18) . 7_556 ?
N2 C7 C8 113.61(16) . . ?
C6 C7 C8 127.65(18) 7_556 . ?
N3 C8 C9 122.32(19) . . ?
N3 C8 C7 114.11(17) . . ?
C9 C8 C7 123.38(15) . . ?
C11 C9 C8 118.62(18) . . ?
C11 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C12 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C12 C10 H10 120.4 . . ?
C10 C11 C9 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C9 C11 H11 120.2 . . ?
N3 C12 C10 122.1(2) . . ?
N3 C12 H12 119.0 . . ?
C10 C12 H12 119.0 . . ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Cd1 120.72(14) . . ?
C5 N1 Cd1 119.22(14) . . ?
C8 N3 C12 118.02(19) . . ?
C8 N3 Cd1 119.25(14) . . ?
C12 N3 Cd1 120.22(14) . . ?
C7 N2 C6 121.90(16) . . ?
C7 N2 Cd1 114.13(11) . . ?
C6 N2 Cd1 115.13(11) . . ?

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
C3 C2 C1 N1 -2.7(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C3 C4 C5 N1 -3.9(4) . . . . ?
C3 C4 C5 C6 179.8(2) . . . . ?
N1 C5 C6 N2 -33.9(3) . . . . ?
C4 C5 C6 N2 142.7(2) . . . . ?
N1 C5 C6 C7 145.9(2) . . . 7_556 ?
C4 C5 C6 C7 -37.6(4) . . . 7_556 ?
N2 C7 C8 N3 34.7(3) . . . . ?
C6 C7 C8 N3 -145.8(2) 7_556 . . . ?
N2 C7 C8 C9 -140.5(2) . . . . ?
C6 C7 C8 C9 39.1(4) 7_556 . . . ?
N3 C8 C9 C11 2.4(4) . . . . ?
C7 C8 C9 C11 177.2(3) . . . . ?
C12 C10 C11 C9 -2.0(6) . . . . ?
C8 C9 C11 C10 0.3(5) . . . . ?
C11 C10 C12 N3 1.1(6) . . . . ?
C2 C1 N1 C5 0.9(5) . . . . ?
C2 C1 N1 Cd1 163.8(3) . . . . ?
C4 C5 N1 C1 2.4(4) . . . . ?
C6 C5 N1 C1 179.1(3) . . . . ?
C4 C5 N1 Cd1 -160.67(19) . . . . ?
C6 C5 N1 Cd1 16.0(3) . . . . ?
N3 Cd1 N1 C1 -151.1(2) . . . . ?
N2 Cd1 N1 C1 -161.6(3) . . . . ?
Cl2 Cd1 N1 C1 53.8(2) . . . . ?
Cl1 Cd1 N1 C1 -50.6(2) . . . . ?
N3 Cd1 N1 C5 11.5(3) . . . . ?
N2 Cd1 N1 C5 0.96(18) . . . . ?
Cl2 Cd1 N1 C5 -143.59(19) . . . . ?
Cl1 Cd1 N1 C5 112.0(2) . . . . ?
C9 C8 N3 C12 -3.2(4) . . . . ?
C7 C8 N3 C12 -178.5(3) . . . . ?
C9 C8 N3 Cd1 158.8(2) . . . . ?
C7 C8 N3 Cd1 -16.4(3) . . . . ?
C10 C12 N3 C8 1.5(5) . . . . ?
C10 C12 N3 Cd1 -160.5(3) . . . . ?
N1 Cd1 N3 C8 -11.3(3) . . . . ?
N2 Cd1 N3 C8 -0.76(19) . . . . ?
Cl2 Cd1 N3 C8 142.64(18) . . . . ?
Cl1 Cd1 N3 C8 -109.91(19) . . . . ?
N1 Cd1 N3 C12 150.4(2) . . . . ?
N2 Cd1 N3 C12 160.9(2) . . . . ?
Cl2 Cd1 N3 C12 -55.7(2) . . . . ?
Cl1 Cd1 N3 C12 51.8(2) . . . . ?
C6 C7 N2 C6 -0.6(4) 7_556 . . . ?
C8 C7 N2 C6 179.0(2) . . . . ?
C6 C7 N2 Cd1 145.17(16) 7_556 . . . ?
C8 C7 N2 Cd1 -35.2(2) . . . . ?
C7 C6 N2 C7 0.6(4) 7_556 . . . ?
C5 C6 N2 C7 -179.6(2) . . . . ?
C7 C6 N2 Cd1 -144.86(16) 7_556 . . . ?
C5 C6 N2 Cd1 34.9(2) . . . . ?
N3 Cd1 N2 C7 19.94(16) . . . . ?
N1 Cd1 N2 C7 -167.98(19) . . . . ?
Cl2 Cd1 N2 C7 -80.86(18) . . . . ?
Cl1 Cd1 N2 C7 108.69(16) . . . . ?
N3 Cd1 N2 C6 168.10(19) . . . . ?
N1 Cd1 N2 C6 -19.82(17) . . . . ?
Cl2 Cd1 N2 C6 67.3(2) . . . . ?
Cl1 Cd1 N2 C6 -103.15(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 987353'
_audit_update_record             
;
2014-10-18 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 Cd2 Cl4 N12'
_chemical_formula_weight         1143.46

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.471(5)
_cell_length_b                   10.437(6)
_cell_length_c                   13.576(8)
_cell_angle_alpha                72.174(7)
_cell_angle_beta                 78.698(7)
_cell_angle_gamma                81.504(7)
_cell_volume                     1247.3(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1223
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      19.97

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_T_max  0.8969
_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            6401
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.24
_reflns_number_total             4422
_reflns_number_gt                3083
_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)+(0.1809P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4422
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1724
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.63215(7) 0.60546(7) 0.87905(5) 0.0467(4) Uani 1 1 d . . .
Cl1 Cl 0.8006(3) 0.7907(3) 0.8121(2) 0.0620(7) Uani 1 1 d . . .
Cl2 Cl 0.5528(3) 0.6081(3) 1.0630(2) 0.0608(7) Uani 1 1 d . . .
N1 N 0.8318(8) 0.4424(8) 0.8674(6) 0.0448(18) Uani 1 1 d . . .
N2 N 0.6691(8) 0.5554(7) 0.7184(6) 0.0404(17) Uani 1 1 d . . .
N3 N 0.4461(8) 0.7148(8) 0.7798(6) 0.0469(18) Uani 1 1 d . . .
N4 N 0.5601(11) 0.6761(11) 0.3670(7) 0.070(3) Uani 1 1 d . . .
N5 N 0.7251(8) 0.5148(7) 0.5244(6) 0.0438(18) Uani 1 1 d . . .
N6 N 0.9761(9) 0.3372(9) 0.4849(7) 0.056(2) Uani 1 1 d . . .
C1 C 0.9160(11) 0.4052(11) 0.9430(8) 0.056(3) Uani 1 1 d . . .
H1 H 0.8776 0.4149 1.0091 0.067 Uiso 1 1 calc R . .
C2 C 1.0556(13) 0.3539(12) 0.9244(9) 0.067(3) Uani 1 1 d . . .
H2 H 1.1107 0.3249 0.9782 0.080 Uiso 1 1 calc R . .
C3 C 1.1151(12) 0.3449(14) 0.8262(9) 0.075(4) Uani 1 1 d . . .
H3 H 1.2120 0.3141 0.8118 0.090 Uiso 1 1 calc R . .
C4 C 1.0296(11) 0.3821(12) 0.7491(8) 0.059(3) Uani 1 1 d . . .
H4 H 1.0683 0.3765 0.6819 0.071 Uiso 1 1 calc R . .
C5 C 0.8855(9) 0.4282(9) 0.7721(7) 0.042(2) Uani 1 1 d . . .
C6 C 0.7837(9) 0.4717(9) 0.6955(7) 0.040(2) Uani 1 1 d . . .
C7 C 0.5802(9) 0.6169(8) 0.6505(7) 0.041(2) Uani 1 1 d . . .
C8 C 0.4430(10) 0.6830(9) 0.6941(7) 0.041(2) Uani 1 1 d . . .
C9 C 0.3163(11) 0.6971(11) 0.6546(8) 0.054(2) Uani 1 1 d . . .
H9 H 0.3168 0.6721 0.5944 0.065 Uiso 1 1 calc R . .
C10 C 0.1931(11) 0.7465(12) 0.7021(9) 0.065(3) Uani 1 1 d . . .
H10 H 0.1071 0.7536 0.6767 0.078 Uiso 1 1 calc R . .
C11 C 0.1947(11) 0.7887(12) 0.7930(8) 0.063(3) Uani 1 1 d . . .
H11 H 0.1113 0.8264 0.8267 0.076 Uiso 1 1 calc R . .
C12 C 0.3233(12) 0.7712(12) 0.8278(9) 0.061(3) Uani 1 1 d . . .
H12 H 0.3277 0.7985 0.8862 0.073 Uiso 1 1 calc R . .
C13 C 0.5069(13) 0.7799(12) 0.2851(8) 0.064(3) Uani 1 1 d . . .
H13 H 0.4984 0.7615 0.2238 0.076 Uiso 1 1 calc R . .
C14 C 0.4672(15) 0.9098(12) 0.2952(9) 0.072(3) Uani 1 1 d . . .
H14 H 0.4336 0.9795 0.2412 0.087 Uiso 1 1 calc R . .
C15 C 0.4798(14) 0.9309(12) 0.3894(9) 0.068(3) Uani 1 1 d . . .
H15 H 0.4509 1.0164 0.3979 0.081 Uiso 1 1 calc R . .
C16 C 0.5306(10) 0.8360(8) 0.4675(6) 0.040(2) Uani 1 1 d . . .
H16 H 0.5395 0.8547 0.5287 0.048 Uiso 1 1 calc R . .
C17 C 0.5684(10) 0.7135(10) 0.4555(7) 0.048(2) Uani 1 1 d . . .
C18 C 0.6242(9) 0.6114(9) 0.5450(7) 0.041(2) Uani 1 1 d . . .
C19 C 0.7984(9) 0.4371(8) 0.6001(7) 0.0385(19) Uani 1 1 d . . .
C20 C 0.8916(9) 0.3204(9) 0.5789(7) 0.042(2) Uani 1 1 d . . .
C21 C 0.8940(12) 0.2027(10) 0.6562(8) 0.059(3) Uani 1 1 d . . .
H21 H 0.8352 0.1967 0.7206 0.071 Uiso 1 1 calc R . .
C22 C 0.9821(15) 0.0927(12) 0.6403(11) 0.083(4) Uani 1 1 d . . .
H22 H 0.9809 0.0092 0.6909 0.100 Uiso 1 1 calc R . .
C23 C 1.0755(14) 0.1123(13) 0.5429(12) 0.079(4) Uani 1 1 d . . .
H23 H 1.1440 0.0429 0.5307 0.095 Uiso 1 1 calc R . .
C24 C 1.0659(13) 0.2268(11) 0.4704(9) 0.063(3) Uani 1 1 d . . .
H24 H 1.1230 0.2342 0.4052 0.075 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 N2 2.345(8) . ?
Cd1 N1 2.365(7) . ?
Cd1 N3 2.370(7) . ?
Cd1 Cl2 2.470(3) . ?
Cd1 Cl1 2.525(3) . ?
Cd1 Cl2 2.863(3) 2_667 ?
Cl2 Cd1 2.863(3) 2_667 ?
N1 C5 1.338(12) . ?
N1 C1 1.351(12) . ?
N2 C7 1.324(11) . ?
N2 C6 1.338(11) . ?
N3 C8 1.310(12) . ?
N3 C12 1.365(12) . ?
N4 C17 1.391(13) . ?
N4 C13 1.408(13) . ?
N5 C18 1.338(11) . ?
N5 C19 1.341(11) . ?
N6 C20 1.343(12) . ?
N6 C24 1.368(13) . ?
C1 C2 1.357(15) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.481(11) . ?
C6 C19 1.424(12) . ?
C7 C18 1.429(13) . ?
C7 C8 1.482(12) . ?
C8 C9 1.379(13) . ?
C9 C10 1.332(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.435(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(15) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.393(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.324(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.326(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.477(12) . ?
C19 C20 1.464(12) . ?
C20 C21 1.349(13) . ?
C21 C22 1.364(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.416(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.299(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N1 68.8(2) . . ?
N2 Cd1 N3 68.5(3) . . ?
N1 Cd1 N3 136.9(3) . . ?
N2 Cd1 Cl2 164.8(2) . . ?
N1 Cd1 Cl2 110.22(19) . . ?
N3 Cd1 Cl2 109.4(2) . . ?
N2 Cd1 Cl1 93.7(2) . . ?
N1 Cd1 Cl1 90.0(2) . . ?
N3 Cd1 Cl1 98.1(2) . . ?
Cl2 Cd1 Cl1 101.44(9) . . ?
N2 Cd1 Cl2 81.24(19) . 2_667 ?
N1 Cd1 Cl2 88.1(2) . 2_667 ?
N3 Cd1 Cl2 80.2(2) . 2_667 ?
Cl2 Cd1 Cl2 83.60(9) . 2_667 ?
Cl1 Cd1 Cl2 174.96(8) . 2_667 ?
Cd1 Cl2 Cd1 96.40(9) . 2_667 ?
C5 N1 C1 120.0(8) . . ?
C5 N1 Cd1 116.9(5) . . ?
C1 N1 Cd1 118.8(6) . . ?
C7 N2 C6 121.9(8) . . ?
C7 N2 Cd1 118.7(6) . . ?
C6 N2 Cd1 119.2(6) . . ?
C8 N3 C12 119.5(8) . . ?
C8 N3 Cd1 118.1(6) . . ?
C12 N3 Cd1 118.8(7) . . ?
C17 N4 C13 115.4(10) . . ?
C18 N5 C19 119.5(8) . . ?
C20 N6 C24 116.2(9) . . ?
N1 C1 C2 121.3(10) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C1 C2 C3 119.8(10) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 119.1(10) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.6(10) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120.1(8) . . ?
N1 C5 C6 115.5(7) . . ?
C4 C5 C6 124.3(9) . . ?
N2 C6 C19 117.8(8) . . ?
N2 C6 C5 115.4(8) . . ?
C19 C6 C5 126.8(8) . . ?
N2 C7 C18 117.5(8) . . ?
N2 C7 C8 115.4(8) . . ?
C18 C7 C8 127.0(8) . . ?
N3 C8 C9 121.6(9) . . ?
N3 C8 C7 115.3(8) . . ?
C9 C8 C7 122.7(9) . . ?
C10 C9 C8 120.4(10) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.2(10) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 117.2(10) . . ?
C12 C11 H11 121.4 . . ?
C10 C11 H11 121.4 . . ?
C11 C12 N3 122.0(10) . . ?
C11 C12 H12 119.0 . . ?
N3 C12 H12 119.0 . . ?
C14 C13 N4 120.6(10) . . ?
C14 C13 H13 119.7 . . ?
N4 C13 H13 119.7 . . ?
C15 C14 C13 117.2(10) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C16 C15 C14 123.7(11) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
C15 C16 C17 117.7(9) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C16 C17 N4 125.4(9) . . ?
C16 C17 C18 115.5(8) . . ?
N4 C17 C18 119.1(9) . . ?
N5 C18 C7 119.6(8) . . ?
N5 C18 C17 117.9(8) . . ?
C7 C18 C17 122.4(8) . . ?
N5 C19 C6 119.3(8) . . ?
N5 C19 C20 117.3(7) . . ?
C6 C19 C20 123.4(8) . . ?
N6 C20 C21 123.0(9) . . ?
N6 C20 C19 118.3(8) . . ?
C21 C20 C19 118.6(9) . . ?
C20 C21 C22 120.4(11) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 116.5(11) . . ?
C21 C22 H22 121.8 . . ?
C23 C22 H22 121.8 . . ?
C24 C23 C22 120.2(11) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 N6 123.5(11) . . ?
C23 C24 H24 118.2 . . ?
N6 C24 H24 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 Cl2 Cd1 -2.1(7) . . . 2_667 ?
N1 Cd1 Cl2 Cd1 -85.6(2) . . . 2_667 ?
N3 Cd1 Cl2 Cd1 77.2(2) . . . 2_667 ?
Cl1 Cd1 Cl2 Cd1 -179.88(8) . . . 2_667 ?
Cl2 Cd1 Cl2 Cd1 0.0 2_667 . . 2_667 ?
N2 Cd1 N1 C5 15.3(6) . . . . ?
N3 Cd1 N1 C5 23.1(9) . . . . ?
Cl2 Cd1 N1 C5 179.1(6) . . . . ?
Cl1 Cd1 N1 C5 -78.7(7) . . . . ?
Cl2 Cd1 N1 C5 96.6(7) 2_667 . . . ?
N2 Cd1 N1 C1 172.0(8) . . . . ?
N3 Cd1 N1 C1 179.9(7) . . . . ?
Cl2 Cd1 N1 C1 -24.1(8) . . . . ?
Cl1 Cd1 N1 C1 78.0(7) . . . . ?
Cl2 Cd1 N1 C1 -106.6(7) 2_667 . . . ?
N1 Cd1 N2 C7 179.3(7) . . . . ?
N3 Cd1 N2 C7 5.0(6) . . . . ?
Cl2 Cd1 N2 C7 90.0(9) . . . . ?
Cl1 Cd1 N2 C7 -92.2(6) . . . . ?
Cl2 Cd1 N2 C7 87.9(6) 2_667 . . . ?
N1 Cd1 N2 C6 -4.5(6) . . . . ?
N3 Cd1 N2 C6 -178.8(7) . . . . ?
Cl2 Cd1 N2 C6 -93.8(9) . . . . ?
Cl1 Cd1 N2 C6 84.0(6) . . . . ?
Cl2 Cd1 N2 C6 -95.9(6) 2_667 . . . ?
N2 Cd1 N3 C8 8.2(6) . . . . ?
N1 Cd1 N3 C8 0.4(9) . . . . ?
Cl2 Cd1 N3 C8 -155.7(6) . . . . ?
Cl1 Cd1 N3 C8 99.1(7) . . . . ?
Cl2 Cd1 N3 C8 -76.1(7) 2_667 . . . ?
N2 Cd1 N3 C12 166.8(8) . . . . ?
N1 Cd1 N3 C12 159.0(7) . . . . ?
Cl2 Cd1 N3 C12 2.9(8) . . . . ?
Cl1 Cd1 N3 C12 -102.3(8) . . . . ?
Cl2 Cd1 N3 C12 82.5(8) 2_667 . . . ?
C5 N1 C1 C2 0.4(16) . . . . ?
Cd1 N1 C1 C2 -155.6(9) . . . . ?
N1 C1 C2 C3 3.0(18) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C2 C3 C4 C5 0.2(19) . . . . ?
C1 N1 C5 C4 -3.4(14) . . . . ?
Cd1 N1 C5 C4 153.0(8) . . . . ?
C1 N1 C5 C6 179.8(9) . . . . ?
Cd1 N1 C5 C6 -23.7(10) . . . . ?
C3 C4 C5 N1 3.2(17) . . . . ?
C3 C4 C5 C6 179.6(11) . . . . ?
C7 N2 C6 C19 -7.6(12) . . . . ?
Cd1 N2 C6 C19 176.4(6) . . . . ?
C7 N2 C6 C5 170.6(8) . . . . ?
Cd1 N2 C6 C5 -5.5(10) . . . . ?
N1 C5 C6 N2 19.4(12) . . . . ?
C4 C5 C6 N2 -157.2(9) . . . . ?
N1 C5 C6 C19 -162.7(8) . . . . ?
C4 C5 C6 C19 20.7(15) . . . . ?
C6 N2 C7 C18 -11.2(13) . . . . ?
Cd1 N2 C7 C18 164.8(6) . . . . ?
C6 N2 C7 C8 167.8(8) . . . . ?
Cd1 N2 C7 C8 -16.1(10) . . . . ?
C12 N3 C8 C9 -4.2(14) . . . . ?
Cd1 N3 C8 C9 154.3(8) . . . . ?
C12 N3 C8 C7 -177.5(9) . . . . ?
Cd1 N3 C8 C7 -19.0(10) . . . . ?
N2 C7 C8 N3 23.2(11) . . . . ?
C18 C7 C8 N3 -157.9(8) . . . . ?
N2 C7 C8 C9 -150.1(9) . . . . ?
C18 C7 C8 C9 28.9(14) . . . . ?
N3 C8 C9 C10 1.3(16) . . . . ?
C7 C8 C9 C10 174.1(10) . . . . ?
C8 C9 C10 C11 1.9(17) . . . . ?
C9 C10 C11 C12 -2.2(17) . . . . ?
C10 C11 C12 N3 -0.7(18) . . . . ?
C8 N3 C12 C11 3.8(17) . . . . ?
Cd1 N3 C12 C11 -154.5(9) . . . . ?
C17 N4 C13 C14 0.2(16) . . . . ?
N4 C13 C14 C15 -1.2(19) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -1.5(19) . . . . ?
C15 C16 C17 N4 0.4(17) . . . . ?
C15 C16 C17 C18 -179.9(9) . . . . ?
C13 N4 C17 C16 0.2(15) . . . . ?
C13 N4 C17 C18 -179.4(9) . . . . ?
C19 N5 C18 C7 -9.7(12) . . . . ?
C19 N5 C18 C17 167.0(8) . . . . ?
N2 C7 C18 N5 20.5(12) . . . . ?
C8 C7 C18 N5 -158.5(8) . . . . ?
N2 C7 C18 C17 -156.0(8) . . . . ?
C8 C7 C18 C17 25.0(14) . . . . ?
C16 C17 C18 N5 -147.5(9) . . . . ?
N4 C17 C18 N5 32.1(13) . . . . ?
C16 C17 C18 C7 29.0(13) . . . . ?
N4 C17 C18 C7 -151.4(9) . . . . ?
C18 N5 C19 C6 -9.6(12) . . . . ?
C18 N5 C19 C20 171.0(8) . . . . ?
N2 C6 C19 N5 18.6(12) . . . . ?
C5 C6 C19 N5 -159.3(9) . . . . ?
N2 C6 C19 C20 -162.0(8) . . . . ?
C5 C6 C19 C20 20.1(13) . . . . ?
C24 N6 C20 C21 0.6(14) . . . . ?
C24 N6 C20 C19 177.2(9) . . . . ?
N5 C19 C20 N6 44.3(12) . . . . ?
C6 C19 C20 N6 -135.0(9) . . . . ?
N5 C19 C20 C21 -138.9(9) . . . . ?
C6 C19 C20 C21 41.7(13) . . . . ?
N6 C20 C21 C22 -1.7(17) . . . . ?
C19 C20 C21 C22 -178.3(11) . . . . ?
C20 C21 C22 C23 4.2(19) . . . . ?
C21 C22 C23 C24 -6(2) . . . . ?
C22 C23 C24 N6 5(2) . . . . ?
C20 N6 C24 C23 -2.5(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.226
####################################################################### 
# 
# 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 1022100'
_audit_update_record             
;
2014-10-18 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H70 Cd7 Cl14 N18 O2'
_chemical_formula_weight         2502.56

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.5538(15)
_cell_length_b                   16.2417(12)
_cell_length_c                   27.985(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8630(10)
_cell_angle_gamma                90.00
_cell_volume                     8855.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3446
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      18.36

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4872
_exptl_absorpt_coefficient_mu    2.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.728
_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            45260
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.25
_reflns_number_total             16034
_reflns_number_gt                8472
_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)+(0.0721P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16034
_refine_ls_number_parameters     982
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
N17 N 0.99960(15) 0.57588(16) 0.42854(11) 0.0911(18) Uani 1 1 d G . .
C62 C 0.93955(17) 0.6203(2) 0.41766(14) 0.116(3) Uani 1 1 d GD . .
C63 C 0.9118(2) 0.6668(3) 0.4530(2) 0.169(4) Uani 1 1 d G . .
H63 H 0.8716 0.6965 0.4457 0.203 Uiso 1 1 calc R . .
C64 C 0.9441(3) 0.6688(3) 0.49917(17) 0.184(4) Uani 1 1 d G . .
H64 H 0.9255 0.6999 0.5228 0.220 Uiso 1 1 calc R . .
C65 C 1.0041(3) 0.6243(3) 0.51005(11) 0.154(4) Uani 1 1 d G . .
H65 H 1.0257 0.6257 0.5410 0.184 Uiso 1 1 calc R . .
C66 C 1.0319(2) 0.5779(2) 0.47473(12) 0.122(3) Uani 1 1 d G . .
H66 H 1.0721 0.5481 0.4820 0.146 Uiso 1 1 calc R . .
N7 N 0.25737(16) -0.2071(2) 0.55552(11) 0.0975(19) Uani 1 1 d G . .
C25 C 0.2356(2) -0.2886(2) 0.55571(18) 0.140(3) Uani 1 1 d G . .
H25 H 0.2622 -0.3297 0.5435 0.168 Uiso 1 1 calc R . .
C26 C 0.1739(3) -0.3086(3) 0.5742(2) 0.240(4) Uani 1 1 d G . .
H26 H 0.1593 -0.3631 0.5743 0.287 Uiso 1 1 calc R . .
C27 C 0.1340(2) -0.2472(4) 0.5925(2) 0.320(5) Uani 1 1 d G . .
H27 H 0.0928 -0.2605 0.6048 0.385 Uiso 1 1 calc R . .
C28 C 0.1559(2) -0.1657(4) 0.5923(2) 0.185(4) Uani 1 1 d G . .
H28 H 0.1292 -0.1246 0.6045 0.222 Uiso 1 1 calc R . .
C29 C 0.2175(2) -0.1457(2) 0.57381(17) 0.098(2) Uani 1 1 d G . .
N18 N 1.0673(2) 0.6469(2) 0.34175(12) 0.133(2) Uani 1 1 d G . .
C68 C 1.0112(2) 0.6978(3) 0.33018(19) 0.264(8) Uani 1 1 d GD . .
C69 C 1.0211(4) 0.7813(3) 0.3221(2) 0.523(18) Uani 1 1 d G . .
H69 H 0.9835 0.8153 0.3144 0.627 Uiso 1 1 calc R . .
C70 C 1.0871(4) 0.8138(2) 0.3256(2) 0.470(16) Uani 1 1 d G . .
H70 H 1.0937 0.8696 0.3202 0.565 Uiso 1 1 calc R . .
C71 C 1.1432(3) 0.7628(4) 0.3372(2) 0.325(6) Uani 1 1 d G . .
H71 H 1.1873 0.7846 0.3395 0.390 Uiso 1 1 calc R . .
C72 C 1.1333(2) 0.6794(3) 0.34524(19) 0.232(4) Uani 1 1 d G . .
H72 H 1.1708 0.6453 0.3530 0.278 Uiso 1 1 calc R . .
Cd1 Cd 0.401837(16) -0.20728(2) 0.253397(13) 0.05093(11) Uani 1 1 d . . .
Cd2 Cd 0.317256(17) -0.02065(2) 0.313500(12) 0.04796(10) Uani 1 1 d . . .
Cd3 Cd 0.30250(2) -0.16449(3) 0.480655(15) 0.06706(13) Uani 1 1 d . . .
Cd4 Cd 0.181961(18) 0.11771(2) 0.392823(13) 0.05506(11) Uani 1 1 d . . .
Cd5 Cd 0.291358(16) 0.21076(2) 0.282046(13) 0.04769(10) Uani 1 1 d . . .
Cd6 Cd 0.26329(2) 0.26595(3) 0.126048(15) 0.07110(14) Uani 1 1 d . . .
Cd7 Cd 1.04392(2) 0.51295(3) 0.362811(18) 0.07817(15) Uani 1 1 d . . .
Cl1 Cl 0.44083(6) -0.06006(7) 0.29182(5) 0.0562(4) Uani 1 1 d . . .
Cl2 Cl 0.28297(6) -0.15990(8) 0.26806(5) 0.0695(4) Uani 1 1 d . . .
Cl3 Cl 0.33913(7) -0.10508(8) 0.39647(4) 0.0644(4) Uani 1 1 d . . .
Cl4 Cl 0.34117(10) -0.30460(11) 0.46432(8) 0.1325(8) Uani 1 1 d . . .
Cl5 Cl 0.35103(6) 0.12284(7) 0.35467(4) 0.0491(3) Uani 1 1 d . . .
Cl6 Cl 0.28829(6) 0.07100(7) 0.23699(4) 0.0558(4) Uani 1 1 d . . .
Cl7 Cl 0.18929(6) -0.00513(8) 0.33538(5) 0.0600(4) Uani 1 1 d . . .
Cl8 Cl 0.06741(7) 0.13550(10) 0.42010(5) 0.0787(5) Uani 1 1 d . . .
Cl9 Cl 0.17715(6) 0.21980(8) 0.32287(5) 0.0579(4) Uani 1 1 d . . .
Cl10 Cl 0.22078(7) 0.28229(9) 0.20838(5) 0.0744(5) Uani 1 1 d . . .
Cl11 Cl 0.27064(8) 0.12279(9) 0.10045(6) 0.0844(5) Uani 1 1 d . . .
Cl12 Cl 0.37670(7) 0.32895(8) 0.13987(5) 0.0716(5) Uani 1 1 d . . .
Cl13 Cl 0.17780(9) 0.35058(11) 0.07959(6) 0.1089(7) Uani 1 1 d . . .
Cl14 Cl 1.14661(7) 0.45211(11) 0.40364(7) 0.1015(6) Uani 1 1 d . . .
O1 O 0.2117(6) 0.9920(6) 0.0197(4) 0.447(7) Uani 1 1 d . . .
O2 O 0.2720(9) 0.6982(9) 0.3631(6) 0.490(10) Uani 1 1 d . . .
N1 N 0.64637(19) 0.1620(2) 0.27282(15) 0.0617(13) Uani 1 1 d . . .
N2 N 0.51056(16) 0.2077(2) 0.28755(13) 0.0458(11) Uani 1 1 d . . .
N3 N 0.58690(18) 0.3468(2) 0.32165(14) 0.0575(13) Uani 1 1 d . . .
N4 N 0.32475(17) 0.3435(2) 0.31320(13) 0.0500(12) Uani 1 1 d . . .
N5 N 0.40306(16) 0.2498(2) 0.25179(13) 0.0470(11) Uani 1 1 d . . .
H5 H 0.3620 0.2486 0.2381 0.056 Uiso 1 1 calc R . .
N6 N 0.53016(17) 0.2246(2) 0.18831(13) 0.0502(12) Uani 1 1 d . . .
N8 N 0.26353(18) -0.0398(3) 0.52265(14) 0.0593(13) Uani 1 1 d . . .
N9 N 0.3947(2) -0.0948(2) 0.51714(14) 0.0628(14) Uani 1 1 d . . .
N10 N 0.25482(18) 0.1942(2) 0.44486(13) 0.0528(12) Uani 1 1 d . . .
N11 N 0.24386(17) 0.0264(2) 0.45009(13) 0.0490(12) Uani 1 1 d . . .
H11 H 0.2312 0.0240 0.4199 0.059 Uiso 1 1 calc R . .
N12 N 0.1839(2) -0.1441(2) 0.46221(14) 0.0638(14) Uani 1 1 d . . .
N13 N 1.0438(2) 0.4956(3) 0.27675(18) 0.0877(18) Uani 1 1 d . . .
N14 N 0.9365(2) 0.5649(2) 0.3083(4) 0.226(5) Uani 1 1 d D . .
N15 N 0.9748(2) 0.3967(3) 0.34746(18) 0.0831(17) Uani 1 1 d . . .
N16 N 0.8808(3) 0.5489(4) 0.3646(3) 0.467(8) Uani 1 1 d D . .
H16A H 0.8578 0.5302 0.3870 0.561 Uiso 1 1 calc R . .
C1 C 0.7074(3) 0.1352(3) 0.2600(2) 0.083(2) Uani 1 1 d . . .
H1 H 0.7343 0.1711 0.2436 0.100 Uiso 1 1 calc R . .
C2 C 0.7316(3) 0.0571(3) 0.2699(2) 0.098(2) Uani 1 1 d . . .
H2 H 0.7737 0.0409 0.2601 0.117 Uiso 1 1 calc R . .
C3 C 0.6945(3) 0.0044(3) 0.2938(2) 0.081(2) Uani 1 1 d . . .
H3 H 0.7114 -0.0476 0.3023 0.097 Uiso 1 1 calc R . .
C4 C 0.6305(3) 0.0289(3) 0.30563(18) 0.0625(17) Uani 1 1 d . . .
H4 H 0.6023 -0.0078 0.3202 0.075 Uiso 1 1 calc R . .
C5 C 0.6087(2) 0.1083(3) 0.29559(17) 0.0528(15) Uani 1 1 d . . .
C6 C 0.5448(2) 0.1380(3) 0.31516(16) 0.0521(15) Uani 1 1 d . . .
H6B H 0.5557 0.1555 0.3481 0.063 Uiso 1 1 calc R . .
H6A H 0.5127 0.0925 0.3155 0.063 Uiso 1 1 calc R . .
C7 C 0.4811(2) 0.2699(3) 0.31835(16) 0.0475(14) Uani 1 1 d . . .
H7 H 0.4528 0.2425 0.3409 0.057 Uiso 1 1 calc R . .
C8 C 0.5354(2) 0.3223(3) 0.34592(17) 0.0524(15) Uani 1 1 d . . .
C9 C 0.5304(3) 0.3440(3) 0.39407(19) 0.0749(19) Uani 1 1 d . . .
H9 H 0.4938 0.3257 0.4104 0.090 Uiso 1 1 calc R . .
C10 C 0.5809(3) 0.3931(3) 0.4167(2) 0.081(2) Uani 1 1 d . . .
H10 H 0.5801 0.4056 0.4491 0.098 Uiso 1 1 calc R . .
C11 C 0.6311(3) 0.4226(3) 0.3915(2) 0.083(2) Uani 1 1 d . . .
H11A H 0.6634 0.4591 0.4057 0.099 Uiso 1 1 calc R . .
C12 C 0.6348(3) 0.3984(3) 0.34403(19) 0.0702(18) Uani 1 1 d . . .
H12 H 0.6705 0.4178 0.3272 0.084 Uiso 1 1 calc R . .
C13 C 0.4346(2) 0.3175(3) 0.28083(16) 0.0484(14) Uani 1 1 d . . .
H13 H 0.4634 0.3503 0.2610 0.058 Uiso 1 1 calc R . .
C14 C 0.3861(2) 0.3733(3) 0.30351(17) 0.0522(15) Uani 1 1 d . . .
C15 C 0.4064(3) 0.4539(3) 0.3174(2) 0.0712(19) Uani 1 1 d . . .
H15 H 0.4494 0.4732 0.3107 0.085 Uiso 1 1 calc R . .
C16 C 0.3645(3) 0.5027(3) 0.3401(3) 0.097(2) Uani 1 1 d . . .
H16 H 0.3766 0.5568 0.3478 0.116 Uiso 1 1 calc R . .
C17 C 0.3025(3) 0.4703(3) 0.3518(2) 0.095(2) Uani 1 1 d . . .
H17 H 0.2742 0.5009 0.3701 0.113 Uiso 1 1 calc R . .
C18 C 0.2831(3) 0.3935(3) 0.3364(2) 0.0712(19) Uani 1 1 d . . .
H18 H 0.2396 0.3747 0.3421 0.085 Uiso 1 1 calc R . .
C19 C 0.4560(2) 0.1834(3) 0.25049(15) 0.0455(14) Uani 1 1 d . . .
H19 H 0.4359 0.1312 0.2600 0.055 Uiso 1 1 calc R . .
C20 C 0.4792(2) 0.1739(3) 0.20072(16) 0.0471(14) Uani 1 1 d . . .
C21 C 0.4448(2) 0.1231(3) 0.16761(17) 0.0550(15) Uani 1 1 d . . .
H21 H 0.4098 0.0893 0.1768 0.066 Uiso 1 1 calc R . .
C22 C 0.4619(3) 0.1223(3) 0.12077(18) 0.0657(17) Uani 1 1 d . . .
H22 H 0.4392 0.0875 0.0983 0.079 Uiso 1 1 calc R . .
C23 C 0.5127(2) 0.1735(3) 0.10798(18) 0.0646(17) Uani 1 1 d . . .
H23 H 0.5246 0.1751 0.0765 0.078 Uiso 1 1 calc R . .
C24 C 0.5456(2) 0.2224(3) 0.14248(17) 0.0620(17) Uani 1 1 d . . .
H24 H 0.5808 0.2562 0.1337 0.074 Uiso 1 1 calc R . .
C30 C 0.2440(3) -0.0622(4) 0.57253(18) 0.079(2) Uani 1 1 d . . .
H30A H 0.2841 -0.0573 0.5953 0.094 Uiso 1 1 calc R . .
H30B H 0.2095 -0.0241 0.5820 0.094 Uiso 1 1 calc R . .
C31 C 0.3182(2) 0.0236(3) 0.52329(16) 0.0585(16) Uani 1 1 d . . .
H31 H 0.3111 0.0649 0.5479 0.070 Uiso 1 1 calc R . .
C32 C 0.3884(2) -0.0191(3) 0.53463(17) 0.0603(17) Uani 1 1 d . . .
C33 C 0.4413(3) 0.0173(4) 0.56341(19) 0.081(2) Uani 1 1 d . . .
H33 H 0.4351 0.0696 0.5759 0.098 Uiso 1 1 calc R . .
C34 C 0.5026(3) -0.0226(4) 0.57375(19) 0.080(2) Uani 1 1 d . . .
H34 H 0.5381 0.0015 0.5931 0.096 Uiso 1 1 calc R . .
C35 C 0.5095(3) -0.0990(4) 0.5544(2) 0.076(2) Uani 1 1 d . . .
H35 H 0.5507 -0.1273 0.5601 0.092 Uiso 1 1 calc R . .
C36 C 0.4568(3) -0.1339(4) 0.52717(18) 0.0735(19) Uani 1 1 d . . .
H36 H 0.4628 -0.1862 0.5147 0.088 Uiso 1 1 calc R . .
C37 C 0.3067(2) 0.0634(3) 0.47269(16) 0.0489(14) Uani 1 1 d . . .
H37 H 0.3450 0.0474 0.4542 0.059 Uiso 1 1 calc R . .
C38 C 0.3035(2) 0.1559(3) 0.47414(16) 0.0522(15) Uani 1 1 d . . .
C39 C 0.3515(3) 0.2013(3) 0.50193(19) 0.0733(19) Uani 1 1 d . . .
H39 H 0.3857 0.1748 0.5213 0.088 Uiso 1 1 calc R . .
C40 C 0.3485(3) 0.2861(4) 0.5009(2) 0.101(2) Uani 1 1 d . . .
H40 H 0.3810 0.3168 0.5193 0.121 Uiso 1 1 calc R . .
C41 C 0.2968(4) 0.3259(4) 0.4723(2) 0.107(3) Uani 1 1 d . . .
H41 H 0.2929 0.3830 0.4720 0.128 Uiso 1 1 calc R . .
C42 C 0.2519(3) 0.2768(3) 0.4447(2) 0.0749(19) Uani 1 1 d . . .
H42 H 0.2177 0.3022 0.4247 0.090 Uiso 1 1 calc R . .
C43 C 0.2064(2) -0.0061(3) 0.49018(17) 0.0554(15) Uani 1 1 d . . .
H43 H 0.1828 0.0384 0.5058 0.066 Uiso 1 1 calc R . .
C44 C 0.1571(2) -0.0732(3) 0.47390(18) 0.0629(17) Uani 1 1 d . . .
C45 C 0.0866(3) -0.0620(4) 0.4739(2) 0.085(2) Uani 1 1 d . . .
H45 H 0.0687 -0.0116 0.4825 0.102 Uiso 1 1 calc R . .
C46 C 0.0439(3) -0.1265(4) 0.4610(3) 0.114(3) Uani 1 1 d . . .
H46 H -0.0034 -0.1205 0.4606 0.137 Uiso 1 1 calc R . .
C47 C 0.0718(3) -0.2001(4) 0.4486(3) 0.111(3) Uani 1 1 d . . .
H47 H 0.0440 -0.2441 0.4381 0.134 Uiso 1 1 calc R . .
C48 C 0.1422(3) -0.2072(4) 0.4521(2) 0.095(2) Uani 1 1 d . . .
H48 H 0.1614 -0.2586 0.4473 0.114 Uiso 1 1 calc R . .
C49 C 1.0929(3) 0.4596(4) 0.2544(2) 0.099(2) Uani 1 1 d . . .
H49 H 1.1290 0.4337 0.2723 0.119 Uiso 1 1 calc R . .
C50 C 1.0915(4) 0.4598(5) 0.2040(3) 0.130(3) Uani 1 1 d . . .
H50 H 1.1255 0.4330 0.1887 0.156 Uiso 1 1 calc R . .
C51 C 1.0390(4) 0.5000(5) 0.1777(3) 0.175(4) Uani 1 1 d . . .
H51 H 1.0388 0.5058 0.1447 0.210 Uiso 1 1 calc R . .
C52 C 0.9875(4) 0.5309(5) 0.2021(3) 0.171(4) Uani 1 1 d . . .
H52 H 0.9480 0.5511 0.1853 0.205 Uiso 1 1 calc R . .
C53 C 0.9931(3) 0.5324(4) 0.2504(3) 0.115(3) Uani 1 1 d . . .
C54 C 0.9342(7) 0.5943(16) 0.2613(4) 0.55(2) Uani 1 1 d . . .
H54A H 0.9472 0.6518 0.2591 0.654 Uiso 1 1 calc R . .
H54B H 0.8909 0.5838 0.2427 0.654 Uiso 1 1 calc R . .
C55 C 0.8906(3) 0.5103(2) 0.3194(3) 0.186(5) Uani 1 1 d D . .
H55 H 0.8488 0.5161 0.2977 0.223 Uiso 1 1 calc R . .
C56 C 0.9129(3) 0.4141(5) 0.3229(2) 0.109(3) Uani 1 1 d . . .
C57 C 0.8829(5) 0.3560(5) 0.2942(3) 0.170(4) Uani 1 1 d . . .
H57 H 0.8425 0.3698 0.2759 0.204 Uiso 1 1 calc R . .
C58 C 0.9080(6) 0.2771(6) 0.2900(4) 0.226(5) Uani 1 1 d . . .
H58 H 0.8840 0.2376 0.2712 0.271 Uiso 1 1 calc R . .
C59 C 0.9704(5) 0.2591(5) 0.3148(3) 0.169(4) Uani 1 1 d . . .
H59 H 0.9907 0.2076 0.3123 0.203 Uiso 1 1 calc R . .
C60 C 1.0024(3) 0.3211(4) 0.3440(2) 0.092(2) Uani 1 1 d . . .
H60 H 1.0439 0.3095 0.3614 0.111 Uiso 1 1 calc R . .
C61 C 0.9189(4) 0.6279(3) 0.36431(13) 0.266(5) Uani 1 1 d D . .
H61 H 0.8800 0.6655 0.3660 0.320 Uiso 1 1 calc R . .
C67 C 0.9406(3) 0.6542(2) 0.31755(19) 0.333(9) Uani 1 1 d D . .
H67 H 0.9067 0.6872 0.2982 0.400 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
N17 C62 1.3900 . ?
N17 C66 1.3900 . ?
N17 Cd7 2.334(3) . ?
C62 C63 1.3900 . ?
C62 C61 1.518(5) . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
N7 C25 1.3900 . ?
N7 C29 1.3900 . ?
N7 Cd3 2.442(3) . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.453(7) . ?
N18 C68 1.3900 . ?
N18 C72 1.3900 . ?
N18 Cd7 2.310(4) . ?
C68 C69 1.3900 . ?
C68 C67 1.566(6) . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 C71 1.3900 . ?
C70 H70 0.9300 . ?
C71 C72 1.3900 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
Cd1 N6 2.299(4) 2_645 ?
Cd1 N3 2.304(4) 2_645 ?
Cd1 N1 2.411(4) 2_645 ?
Cd1 Cl2 2.5150(12) . ?
Cd1 N2 2.547(3) 2_645 ?
Cd1 Cl1 2.7049(12) . ?
Cd2 Cl1 2.6202(12) . ?
Cd2 Cl6 2.6298(12) . ?
Cd2 Cl7 2.6380(12) . ?
Cd2 Cl2 2.6527(13) . ?
Cd2 Cl5 2.6582(12) . ?
Cd2 Cl3 2.6994(13) . ?
Cd3 N9 2.293(4) . ?
Cd3 N12 2.356(4) . ?
Cd3 Cl4 2.4530(18) . ?
Cd3 N8 2.493(4) . ?
Cd3 Cl3 2.6982(14) . ?
Cd4 N10 2.311(4) . ?
Cd4 Cl8 2.4441(14) . ?
Cd4 Cl9 2.5612(13) . ?
Cd4 Cl7 2.5738(13) . ?
Cd5 N4 2.395(4) . ?
Cd5 Cl6 2.5949(13) . ?
Cd5 Cl9 2.5974(12) . ?
Cd5 Cl10 2.6499(14) . ?
Cd5 Cl5 2.6700(11) . ?
Cd6 Cl11 2.4409(16) . ?
Cd6 Cl12 2.4431(14) . ?
Cd6 Cl13 2.4505(17) . ?
Cd6 Cl10 2.5288(15) . ?
Cd7 N15 2.341(5) . ?
Cd7 N13 2.425(5) . ?
Cd7 Cl14 2.4340(16) . ?
Cd7 N14 2.629(7) . ?
N1 C5 1.338(6) . ?
N1 C1 1.347(6) . ?
N1 Cd1 2.411(4) 2_655 ?
N2 C7 1.477(6) . ?
N2 C19 1.477(5) . ?
N2 C6 1.496(5) . ?
N2 Cd1 2.547(3) 2_655 ?
N3 C8 1.323(6) . ?
N3 C12 1.369(6) . ?
N3 Cd1 2.304(4) 2_655 ?
N4 C14 1.342(6) . ?
N4 C18 1.354(6) . ?
N5 C13 1.471(5) . ?
N5 C19 1.498(5) . ?
N5 H5 0.8600 . ?
N6 C24 1.343(6) . ?
N6 C20 1.360(6) . ?
N6 Cd1 2.299(4) 2_655 ?
N8 C31 1.483(6) . ?
N8 C43 1.483(6) . ?
N8 C30 1.522(6) . ?
N9 C32 1.332(7) . ?
N9 C36 1.379(6) . ?
N10 C42 1.344(6) . ?
N10 C38 1.354(6) . ?
N11 C37 1.463(5) . ?
N11 C43 1.487(6) . ?
N11 H11 0.8600 . ?
N12 C44 1.318(6) . ?
N12 C48 1.326(7) . ?
N13 C49 1.326(8) . ?
N13 C53 1.327(7) . ?
N14 C55 1.318(7) . ?
N14 C54 1.398(16) . ?
N14 C67 1.473(5) . ?
N15 C60 1.347(7) . ?
N15 C56 1.369(7) . ?
N16 C55 1.437(11) . ?
N16 C61 1.484(9) . ?
N16 H16A 0.8600 . ?
C1 C2 1.374(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.337(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.486(6) . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C7 C8 1.520(6) . ?
C7 C13 1.537(6) . ?
C7 H7 0.9800 . ?
C8 C9 1.404(7) . ?
C9 C10 1.379(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.346(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(8) . ?
C11 H11A 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.493(6) . ?
C13 H13 0.9800 . ?
C14 C15 1.413(7) . ?
C15 C16 1.339(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.509(6) . ?
C19 H19 0.9800 . ?
C20 C21 1.373(6) . ?
C21 C22 1.380(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.548(7) . ?
C31 C37 1.555(6) . ?
C31 H31 0.9800 . ?
C32 C33 1.388(7) . ?
C33 C34 1.372(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.365(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.353(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.504(6) . ?
C37 H37 0.9800 . ?
C38 C39 1.380(7) . ?
C39 C40 1.379(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.392(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.500(7) . ?
C43 H43 0.9800 . ?
C44 C45 1.390(7) . ?
C45 C46 1.368(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.371(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.376(9) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.406(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.375(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.360(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.346(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.58(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.622(8) . ?
C55 H55 0.9800 . ?
C56 C57 1.343(10) . ?
C57 C58 1.382(13) . ?
C57 H57 0.9300 . ?
C58 C59 1.383(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.409(10) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C67 1.472(6) . ?
C61 H61 0.9800 . ?
C67 H67 0.9800 . ?

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
C62 N17 C66 120.0 . . ?
C62 N17 Cd7 114.71(15) . . ?
C66 N17 Cd7 124.99(15) . . ?
N17 C62 C63 120.0 . . ?
N17 C62 C61 114.0(4) . . ?
C63 C62 C61 124.6(3) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 N17 120.0 . . ?
C65 C66 H66 120.0 . . ?
N17 C66 H66 120.0 . . ?
C25 N7 C29 120.0 . . ?
C25 N7 Cd3 113.99(19) . . ?
C29 N7 Cd3 111.52(19) . . ?
N7 C25 C26 120.0 . . ?
N7 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 N7 120.0 . . ?
C28 C29 C30 123.4(3) . . ?
N7 C29 C30 116.6(3) . . ?
C68 N18 C72 120.0 . . ?
C68 N18 Cd7 116.8(2) . . ?
C72 N18 Cd7 122.8(2) . . ?
C69 C68 N18 120.0 . . ?
C69 C68 C67 122.5(3) . . ?
N18 C68 C67 116.5(3) . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 N18 120.0 . . ?
C71 C72 H72 120.0 . . ?
N18 C72 H72 120.0 . . ?
N6 Cd1 N3 137.39(13) 2_645 2_645 ?
N6 Cd1 N1 88.85(13) 2_645 2_645 ?
N3 Cd1 N1 97.08(14) 2_645 2_645 ?
N6 Cd1 Cl2 121.22(10) 2_645 . ?
N3 Cd1 Cl2 101.14(10) 2_645 . ?
N1 Cd1 Cl2 88.64(9) 2_645 . ?
N6 Cd1 N2 71.79(12) 2_645 2_645 ?
N3 Cd1 N2 71.15(12) 2_645 2_645 ?
N1 Cd1 N2 69.28(12) 2_645 2_645 ?
Cl2 Cd1 N2 154.88(8) . 2_645 ?
N6 Cd1 Cl1 90.97(9) 2_645 . ?
N3 Cd1 Cl1 88.84(10) 2_645 . ?
N1 Cd1 Cl1 171.43(10) 2_645 . ?
Cl2 Cd1 Cl1 84.14(4) . . ?
N2 Cd1 Cl1 118.72(8) 2_645 . ?
Cl1 Cd2 Cl6 95.10(4) . . ?
Cl1 Cd2 Cl7 171.34(4) . . ?
Cl6 Cd2 Cl7 89.53(4) . . ?
Cl1 Cd2 Cl2 83.18(4) . . ?
Cl6 Cd2 Cl2 93.67(4) . . ?
Cl7 Cd2 Cl2 89.23(4) . . ?
Cl1 Cd2 Cl5 96.57(4) . . ?
Cl6 Cd2 Cl5 83.40(4) . . ?
Cl7 Cd2 Cl5 91.22(4) . . ?
Cl2 Cd2 Cl5 177.04(4) . . ?
Cl1 Cd2 Cl3 89.60(4) . . ?
Cl6 Cd2 Cl3 174.51(4) . . ?
Cl7 Cd2 Cl3 86.17(4) . . ?
Cl2 Cd2 Cl3 89.68(4) . . ?
Cl5 Cd2 Cl3 93.27(4) . . ?
N9 Cd3 N12 138.56(14) . . ?
N9 Cd3 N7 94.91(13) . . ?
N12 Cd3 N7 78.89(12) . . ?
N9 Cd3 Cl4 107.33(11) . . ?
N12 Cd3 Cl4 113.76(11) . . ?
N7 Cd3 Cl4 92.07(10) . . ?
N9 Cd3 N8 69.47(13) . . ?
N12 Cd3 N8 69.78(13) . . ?
N7 Cd3 N8 71.27(12) . . ?
Cl4 Cd3 N8 162.32(10) . . ?
N9 Cd3 Cl3 87.45(10) . . ?
N12 Cd3 Cl3 95.02(10) . . ?
N7 Cd3 Cl3 173.06(8) . . ?
Cl4 Cd3 Cl3 93.46(6) . . ?
N8 Cd3 Cl3 103.62(10) . . ?
N10 Cd4 Cl8 105.78(10) . . ?
N10 Cd4 Cl9 96.57(10) . . ?
Cl8 Cd4 Cl9 100.77(5) . . ?
N10 Cd4 Cl7 138.26(10) . . ?
Cl8 Cd4 Cl7 112.82(5) . . ?
Cl9 Cd4 Cl7 91.42(4) . . ?
N4 Cd5 Cl6 163.44(9) . . ?
N4 Cd5 Cl9 90.41(9) . . ?
Cl6 Cd5 Cl9 106.13(4) . . ?
N4 Cd5 Cl10 89.80(9) . . ?
Cl6 Cd5 Cl10 90.94(4) . . ?
Cl9 Cd5 Cl10 84.66(4) . . ?
N4 Cd5 Cl5 96.67(9) . . ?
Cl6 Cd5 Cl5 83.84(4) . . ?
Cl9 Cd5 Cl5 91.83(4) . . ?
Cl10 Cd5 Cl5 172.67(4) . . ?
Cl11 Cd6 Cl12 111.73(5) . . ?
Cl11 Cd6 Cl13 115.66(6) . . ?
Cl12 Cd6 Cl13 114.73(6) . . ?
Cl11 Cd6 Cl10 113.54(5) . . ?
Cl12 Cd6 Cl10 100.13(5) . . ?
Cl13 Cd6 Cl10 99.35(6) . . ?
N17 Cd7 N18 83.30(11) . . ?
N17 Cd7 N15 104.51(14) . . ?
N18 Cd7 N15 146.78(15) . . ?
N17 Cd7 N13 149.82(13) . . ?
N18 Cd7 N13 80.78(14) . . ?
N15 Cd7 N13 76.82(16) . . ?
N17 Cd7 Cl14 98.88(9) . . ?
N18 Cd7 Cl14 109.22(11) . . ?
N15 Cd7 Cl14 101.50(12) . . ?
N13 Cd7 Cl14 110.51(11) . . ?
N17 Cd7 N14 89.1(2) . . ?
N18 Cd7 N14 73.45(14) . . ?
N15 Cd7 N14 74.43(14) . . ?
N13 Cd7 N14 61.8(2) . . ?
Cl14 Cd7 N14 171.77(18) . . ?
Cd2 Cl1 Cd1 94.22(4) . . ?
Cd1 Cl2 Cd2 98.02(4) . . ?
Cd3 Cl3 Cd2 153.94(5) . . ?
Cd2 Cl5 Cd5 93.58(4) . . ?
Cd5 Cl6 Cd2 96.03(4) . . ?
Cd4 Cl7 Cd2 108.85(4) . . ?
Cd4 Cl9 Cd5 108.81(4) . . ?
Cd6 Cl10 Cd5 118.24(5) . . ?
C5 N1 C1 116.9(4) . . ?
C5 N1 Cd1 120.1(3) . 2_655 ?
C1 N1 Cd1 122.4(3) . 2_655 ?
C7 N2 C19 107.3(3) . . ?
C7 N2 C6 113.3(3) . . ?
C19 N2 C6 115.2(3) . . ?
C7 N2 Cd1 101.7(2) . 2_655 ?
C19 N2 Cd1 107.6(2) . 2_655 ?
C6 N2 Cd1 110.7(2) . 2_655 ?
C8 N3 C12 118.1(4) . . ?
C8 N3 Cd1 119.3(3) . 2_655 ?
C12 N3 Cd1 122.4(3) . 2_655 ?
C14 N4 C18 117.6(4) . . ?
C14 N4 Cd5 118.2(3) . . ?
C18 N4 Cd5 123.9(3) . . ?
C13 N5 C19 107.0(3) . . ?
C13 N5 H5 126.5 . . ?
C19 N5 H5 126.5 . . ?
C24 N6 C20 117.2(4) . . ?
C24 N6 Cd1 121.8(3) . 2_655 ?
C20 N6 Cd1 120.1(3) . 2_655 ?
C31 N8 C43 104.8(4) . . ?
C31 N8 C30 113.0(4) . . ?
C43 N8 C30 114.6(4) . . ?
C31 N8 Cd3 108.7(3) . . ?
C43 N8 Cd3 104.8(3) . . ?
C30 N8 Cd3 110.4(3) . . ?
C32 N9 C36 117.1(4) . . ?
C32 N9 Cd3 121.7(3) . . ?
C36 N9 Cd3 120.6(3) . . ?
C42 N10 C38 119.3(4) . . ?
C42 N10 Cd4 120.7(3) . . ?
C38 N10 Cd4 119.9(3) . . ?
C37 N11 C43 105.6(3) . . ?
C37 N11 H11 127.2 . . ?
C43 N11 H11 127.2 . . ?
C44 N12 C48 118.5(5) . . ?
C44 N12 Cd3 118.3(3) . . ?
C48 N12 Cd3 120.9(4) . . ?
C49 N13 C53 118.2(6) . . ?
C49 N13 Cd7 125.5(4) . . ?
C53 N13 Cd7 116.0(4) . . ?
C55 N14 C54 119.0(10) . . ?
C55 N14 C67 130.5(6) . . ?
C54 N14 C67 80.0(11) . . ?
C55 N14 Cd7 100.0(5) . . ?
C54 N14 Cd7 128.0(7) . . ?
C67 N14 Cd7 100.7(4) . . ?
C60 N15 C56 119.7(5) . . ?
C60 N15 Cd7 121.3(4) . . ?
C56 N15 Cd7 113.4(4) . . ?
C55 N16 C61 105.7(5) . . ?
C55 N16 H16A 127.8 . . ?
C61 N16 H16A 126.6 . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.4(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 118.6(4) . . ?
C4 C5 C6 118.9(4) . . ?
C5 C6 N2 114.1(4) . . ?
C5 C6 H6B 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N2 C6 H6A 108.7 . . ?
H6B C6 H6A 107.6 . . ?
N2 C7 C8 112.9(3) . . ?
N2 C7 C13 100.5(3) . . ?
C8 C7 C13 114.3(4) . . ?
N2 C7 H7 109.6 . . ?
C8 C7 H7 109.6 . . ?
C13 C7 H7 109.6 . . ?
N3 C8 C9 122.3(4) . . ?
N3 C8 C7 115.9(4) . . ?
C9 C8 C7 121.7(4) . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.9(5) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
N3 C12 C11 121.4(5) . . ?
N3 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
N5 C13 C14 115.9(3) . . ?
N5 C13 C7 101.4(3) . . ?
C14 C13 C7 112.0(4) . . ?
N5 C13 H13 109.1 . . ?
C14 C13 H13 109.1 . . ?
C7 C13 H13 109.1 . . ?
N4 C14 C15 121.0(4) . . ?
N4 C14 C13 118.6(4) . . ?
C15 C14 C13 120.3(4) . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 118.1(5) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.0 . . ?
N4 C18 C17 122.6(5) . . ?
N4 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N2 C19 N5 104.5(3) . . ?
N2 C19 C20 114.8(3) . . ?
N5 C19 C20 111.0(3) . . ?
N2 C19 H19 108.8 . . ?
N5 C19 H19 108.8 . . ?
C20 C19 H19 108.8 . . ?
N6 C20 C21 121.3(4) . . ?
N6 C20 C19 117.3(4) . . ?
C21 C20 C19 121.0(4) . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 118.9(5) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 118.5(5) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N6 C24 C23 124.0(5) . . ?
N6 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C29 C30 N8 111.3(4) . . ?
C29 C30 H30A 109.4 . . ?
N8 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
N8 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N8 C31 C32 108.5(4) . . ?
N8 C31 C37 103.3(3) . . ?
C32 C31 C37 115.4(4) . . ?
N8 C31 H31 109.8 . . ?
C32 C31 H31 109.8 . . ?
C37 C31 H31 109.8 . . ?
N9 C32 C33 121.3(5) . . ?
N9 C32 C31 116.5(4) . . ?
C33 C32 C31 122.1(5) . . ?
C34 C33 C32 121.1(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 117.4(5) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 N9 122.6(5) . . ?
C35 C36 H36 118.7 . . ?
N9 C36 H36 118.7 . . ?
N11 C37 C38 112.7(4) . . ?
N11 C37 C31 105.9(4) . . ?
C38 C37 C31 113.1(4) . . ?
N11 C37 H37 108.3 . . ?
C38 C37 H37 108.3 . . ?
C31 C37 H37 108.3 . . ?
N10 C38 C39 120.3(4) . . ?
N10 C38 C37 118.1(4) . . ?
C39 C38 C37 121.4(4) . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 120.3(6) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 116.8(5) . . ?
C42 C41 H41 121.6 . . ?
C40 C41 H41 121.6 . . ?
N10 C42 C41 123.5(5) . . ?
N10 C42 H42 118.2 . . ?
C41 C42 H42 118.3 . . ?
N11 C43 N8 101.5(3) . . ?
N11 C43 C44 112.0(4) . . ?
N8 C43 C44 110.4(4) . . ?
N11 C43 H43 110.9 . . ?
N8 C43 H43 110.9 . . ?
C44 C43 H43 110.9 . . ?
N12 C44 C45 121.9(5) . . ?
N12 C44 C43 116.8(4) . . ?
C45 C44 C43 121.2(5) . . ?
C46 C45 C44 118.9(6) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 119.2(6) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C48 118.1(6) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 H47 120.9 . . ?
N12 C48 C47 123.0(6) . . ?
N12 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
N13 C49 C50 121.3(6) . . ?
N13 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 119.2(7) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 C50 117.2(7) . . ?
C52 C51 H51 121.4 . . ?
C50 C51 H51 121.4 . . ?
C53 C52 C51 120.6(7) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
N13 C53 C52 122.9(7) . . ?
N13 C53 C54 134.6(7) . . ?
C52 C53 C54 101.9(7) . . ?
N14 C54 C53 89.9(12) . . ?
N14 C54 H54A 114.1 . . ?
C53 C54 H54A 113.8 . . ?
N14 C54 H54B 113.4 . . ?
C53 C54 H54B 113.4 . . ?
H54A C54 H54B 110.8 . . ?
N16 C55 N14 93.3(6) . . ?
N16 C55 C56 115.0(6) . . ?
N14 C55 C56 118.5(5) . . ?
N16 C55 H55 109.6 . . ?
N14 C55 H55 109.7 . . ?
C56 C55 H55 109.7 . . ?
C57 C56 N15 118.5(7) . . ?
C57 C56 C55 122.6(6) . . ?
N15 C56 C55 116.8(5) . . ?
C56 C57 C58 124.2(8) . . ?
C56 C57 H57 117.9 . . ?
C58 C57 H57 117.9 . . ?
C59 C58 C57 117.3(8) . . ?
C59 C58 H58 121.4 . . ?
C57 C58 H58 121.4 . . ?
C58 C59 C60 118.0(8) . . ?
C58 C59 H59 121.0 . . ?
C60 C59 H59 121.0 . . ?
N15 C60 C59 122.1(6) . . ?
N15 C60 H60 119.0 . . ?
C59 C60 H60 118.9 . . ?
N16 C61 C67 115.9(4) . . ?
N16 C61 C62 90.9(4) . . ?
C67 C61 C62 145.6(6) . . ?
N16 C61 H61 98.5 . . ?
C67 C61 H61 98.6 . . ?
C62 C61 H61 98.2 . . ?
C61 C67 N14 81.7(5) . . ?
C61 C67 C68 104.2(5) . . ?
N14 C67 C68 121.3(4) . . ?
C61 C67 H67 114.3 . . ?
N14 C67 H67 114.9 . . ?
C68 C67 H67 114.8 . . ?

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
C66 N17 C62 C63 0.0 . . . . ?
Cd7 N17 C62 C63 -174.02(16) . . . . ?
C66 N17 C62 C61 167.1(3) . . . . ?
Cd7 N17 C62 C61 -6.9(3) . . . . ?
N17 C62 C63 C64 0.0 . . . . ?
C61 C62 C63 C64 -165.7(4) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 N17 0.0 . . . . ?
C62 N17 C66 C65 0.0 . . . . ?
Cd7 N17 C66 C65 173.37(17) . . . . ?
C29 N7 C25 C26 0.0 . . . . ?
Cd3 N7 C25 C26 -136.10(19) . . . . ?
N7 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 N7 0.0 . . . . ?
C27 C28 C29 C30 -179.7(4) . . . . ?
C25 N7 C29 C28 0.0 . . . . ?
Cd3 N7 C29 C28 137.08(19) . . . . ?
C25 N7 C29 C30 179.7(4) . . . . ?
Cd3 N7 C29 C30 -43.2(4) . . . . ?
C72 N18 C68 C69 0.0 . . . . ?
Cd7 N18 C68 C69 173.21(19) . . . . ?
C72 N18 C68 C67 168.9(5) . . . . ?
Cd7 N18 C68 C67 -17.9(4) . . . . ?
N18 C68 C69 C70 0.0 . . . . ?
C67 C68 C69 C70 -168.2(5) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 N18 0.0 . . . . ?
C68 N18 C72 C71 0.0 . . . . ?
Cd7 N18 C72 C71 -172.8(2) . . . . ?
C25 N7 Cd3 N9 -136.76(19) . . . . ?
C29 N7 Cd3 N9 83.44(19) . . . . ?
C25 N7 Cd3 N12 84.6(2) . . . . ?
C29 N7 Cd3 N12 -55.14(19) . . . . ?
C25 N7 Cd3 Cl4 -29.17(18) . . . . ?
C29 N7 Cd3 Cl4 -168.96(17) . . . . ?
C25 N7 Cd3 N8 156.9(2) . . . . ?
C29 N7 Cd3 N8 17.08(18) . . . . ?
C25 N7 Cd3 Cl3 113.6(7) . . . . ?
C29 N7 Cd3 Cl3 -26.2(8) . . . . ?
C62 N17 Cd7 N18 69.58(17) . . . . ?
C66 N17 Cd7 N18 -104.10(19) . . . . ?
C62 N17 Cd7 N15 -77.53(18) . . . . ?
C66 N17 Cd7 N15 108.80(19) . . . . ?
C62 N17 Cd7 N13 11.1(3) . . . . ?
C66 N17 Cd7 N13 -162.6(3) . . . . ?
C62 N17 Cd7 Cl14 178.06(14) . . . . ?
C66 N17 Cd7 Cl14 4.39(17) . . . . ?
C62 N17 Cd7 N14 -3.86(17) . . . . ?
C66 N17 Cd7 N14 -177.54(19) . . . . ?
C68 N18 Cd7 N17 -65.8(2) . . . . ?
C72 N18 Cd7 N17 107.1(3) . . . . ?
C68 N18 Cd7 N15 40.5(3) . . . . ?
C72 N18 Cd7 N15 -146.5(3) . . . . ?
C68 N18 Cd7 N13 88.4(2) . . . . ?
C72 N18 Cd7 N13 -98.6(3) . . . . ?
C68 N18 Cd7 Cl14 -163.0(2) . . . . ?
C72 N18 Cd7 Cl14 10.0(3) . . . . ?
C68 N18 Cd7 N14 25.2(3) . . . . ?
C72 N18 Cd7 N14 -161.8(3) . . . . ?
Cl6 Cd2 Cl1 Cd1 -97.88(4) . . . . ?
Cl7 Cd2 Cl1 Cd1 24.2(3) . . . . ?
Cl2 Cd2 Cl1 Cd1 -4.78(4) . . . . ?
Cl5 Cd2 Cl1 Cd1 178.20(4) . . . . ?
Cl3 Cd2 Cl1 Cd1 84.95(4) . . . . ?
N6 Cd1 Cl1 Cd2 -116.27(10) 2_645 . . . ?
N3 Cd1 Cl1 Cd2 106.35(9) 2_645 . . . ?
N1 Cd1 Cl1 Cd2 -27.6(7) 2_645 . . . ?
Cl2 Cd1 Cl1 Cd2 5.03(4) . . . . ?
N2 Cd1 Cl1 Cd2 174.04(9) 2_645 . . . ?
N6 Cd1 Cl2 Cd2 82.57(11) 2_645 . . . ?
N3 Cd1 Cl2 Cd2 -92.66(10) 2_645 . . . ?
N1 Cd1 Cl2 Cd2 170.39(10) 2_645 . . . ?
N2 Cd1 Cl2 Cd2 -161.8(2) 2_645 . . . ?
Cl1 Cd1 Cl2 Cd2 -5.00(4) . . . . ?
Cl1 Cd2 Cl2 Cd1 5.17(5) . . . . ?
Cl6 Cd2 Cl2 Cd1 99.88(5) . . . . ?
Cl7 Cd2 Cl2 Cd1 -170.64(5) . . . . ?
Cl5 Cd2 Cl2 Cd1 90.6(7) . . . . ?
Cl3 Cd2 Cl2 Cd1 -84.46(5) . . . . ?
N9 Cd3 Cl3 Cd2 -122.13(16) . . . . ?
N12 Cd3 Cl3 Cd2 16.41(16) . . . . ?
N7 Cd3 Cl3 Cd2 -12.1(8) . . . . ?
Cl4 Cd3 Cl3 Cd2 130.65(13) . . . . ?
N8 Cd3 Cl3 Cd2 -53.97(15) . . . . ?
Cl1 Cd2 Cl3 Cd3 -178.88(12) . . . . ?
Cl6 Cd2 Cl3 Cd3 32.0(5) . . . . ?
Cl7 Cd2 Cl3 Cd3 -6.45(12) . . . . ?
Cl2 Cd2 Cl3 Cd3 -95.70(12) . . . . ?
Cl5 Cd2 Cl3 Cd3 84.56(12) . . . . ?
Cl1 Cd2 Cl5 Cd5 107.57(4) . . . . ?
Cl6 Cd2 Cl5 Cd5 13.17(4) . . . . ?
Cl7 Cd2 Cl5 Cd5 -76.22(4) . . . . ?
Cl2 Cd2 Cl5 Cd5 22.5(7) . . . . ?
Cl3 Cd2 Cl5 Cd5 -162.45(4) . . . . ?
N4 Cd5 Cl5 Cd2 -176.68(9) . . . . ?
Cl6 Cd5 Cl5 Cd2 -13.33(4) . . . . ?
Cl9 Cd5 Cl5 Cd2 92.70(4) . . . . ?
Cl10 Cd5 Cl5 Cd2 31.5(3) . . . . ?
N4 Cd5 Cl6 Cd2 106.2(3) . . . . ?
Cl9 Cd5 Cl6 Cd2 -76.60(4) . . . . ?
Cl10 Cd5 Cl6 Cd2 -161.31(4) . . . . ?
Cl5 Cd5 Cl6 Cd2 13.53(4) . . . . ?
Cl1 Cd2 Cl6 Cd5 -109.65(4) . . . . ?
Cl7 Cd2 Cl6 Cd5 77.68(4) . . . . ?
Cl2 Cd2 Cl6 Cd5 166.88(4) . . . . ?
Cl5 Cd2 Cl6 Cd5 -13.60(4) . . . . ?
Cl3 Cd2 Cl6 Cd5 39.3(4) . . . . ?
N10 Cd4 Cl7 Cd2 -20.62(16) . . . . ?
Cl8 Cd4 Cl7 Cd2 -176.77(5) . . . . ?
Cl9 Cd4 Cl7 Cd2 80.91(5) . . . . ?
Cl1 Cd2 Cl7 Cd4 144.3(3) . . . . ?
Cl6 Cd2 Cl7 Cd4 -93.20(5) . . . . ?
Cl2 Cd2 Cl7 Cd4 173.12(5) . . . . ?
Cl5 Cd2 Cl7 Cd4 -9.81(5) . . . . ?
Cl3 Cd2 Cl7 Cd4 83.39(5) . . . . ?
N10 Cd4 Cl9 Cd5 75.44(10) . . . . ?
Cl8 Cd4 Cl9 Cd5 -177.07(5) . . . . ?
Cl7 Cd4 Cl9 Cd5 -63.51(5) . . . . ?
N4 Cd5 Cl9 Cd4 -109.18(9) . . . . ?
Cl6 Cd5 Cl9 Cd4 71.62(5) . . . . ?
Cl10 Cd5 Cl9 Cd4 161.06(5) . . . . ?
Cl5 Cd5 Cl9 Cd4 -12.49(5) . . . . ?
Cl11 Cd6 Cl10 Cd5 58.82(7) . . . . ?
Cl12 Cd6 Cl10 Cd5 -60.38(7) . . . . ?
Cl13 Cd6 Cl10 Cd5 -177.77(7) . . . . ?
N4 Cd5 Cl10 Cd6 111.80(10) . . . . ?
Cl6 Cd5 Cl10 Cd6 -51.66(6) . . . . ?
Cl9 Cd5 Cl10 Cd6 -157.77(6) . . . . ?
Cl5 Cd5 Cl10 Cd6 -96.1(3) . . . . ?
Cl6 Cd5 N4 C14 -4.0(5) . . . . ?
Cl9 Cd5 N4 C14 178.7(3) . . . . ?
Cl10 Cd5 N4 C14 -96.6(3) . . . . ?
Cl5 Cd5 N4 C14 86.8(3) . . . . ?
Cl6 Cd5 N4 C18 169.9(3) . . . . ?
Cl9 Cd5 N4 C18 -7.4(4) . . . . ?
Cl10 Cd5 N4 C18 77.3(4) . . . . ?
Cl5 Cd5 N4 C18 -99.3(4) . . . . ?
N9 Cd3 N8 C31 29.3(3) . . . . ?
N12 Cd3 N8 C31 -143.1(3) . . . . ?
N7 Cd3 N8 C31 132.2(3) . . . . ?
Cl4 Cd3 N8 C31 111.9(4) . . . . ?
Cl3 Cd3 N8 C31 -52.7(3) . . . . ?
N9 Cd3 N8 C43 140.9(3) . . . . ?
N12 Cd3 N8 C43 -31.5(3) . . . . ?
N7 Cd3 N8 C43 -116.2(3) . . . . ?
Cl4 Cd3 N8 C43 -136.5(3) . . . . ?
Cl3 Cd3 N8 C43 58.9(3) . . . . ?
N9 Cd3 N8 C30 -95.2(3) . . . . ?
N12 Cd3 N8 C30 92.4(3) . . . . ?
N7 Cd3 N8 C30 7.7(3) . . . . ?
Cl4 Cd3 N8 C30 -12.6(5) . . . . ?
Cl3 Cd3 N8 C30 -177.2(3) . . . . ?
N12 Cd3 N9 C32 -1.1(5) . . . . ?
N7 Cd3 N9 C32 -79.8(4) . . . . ?
Cl4 Cd3 N9 C32 -173.6(3) . . . . ?
N8 Cd3 N9 C32 -11.9(4) . . . . ?
Cl3 Cd3 N9 C32 93.6(4) . . . . ?
N12 Cd3 N9 C36 170.6(3) . . . . ?
N7 Cd3 N9 C36 91.8(4) . . . . ?
Cl4 Cd3 N9 C36 -1.9(4) . . . . ?
N8 Cd3 N9 C36 159.7(4) . . . . ?
Cl3 Cd3 N9 C36 -94.7(4) . . . . ?
Cl8 Cd4 N10 C42 -69.1(4) . . . . ?
Cl9 Cd4 N10 C42 34.1(4) . . . . ?
Cl7 Cd4 N10 C42 133.7(4) . . . . ?
Cl8 Cd4 N10 C38 114.5(3) . . . . ?
Cl9 Cd4 N10 C38 -142.3(3) . . . . ?
Cl7 Cd4 N10 C38 -42.7(4) . . . . ?
N9 Cd3 N12 C44 1.6(5) . . . . ?
N7 Cd3 N12 C44 86.4(4) . . . . ?
Cl4 Cd3 N12 C44 173.8(3) . . . . ?
N8 Cd3 N12 C44 12.5(4) . . . . ?
Cl3 Cd3 N12 C44 -90.2(4) . . . . ?
N9 Cd3 N12 C48 -161.1(4) . . . . ?
N7 Cd3 N12 C48 -76.3(4) . . . . ?
Cl4 Cd3 N12 C48 11.0(5) . . . . ?
N8 Cd3 N12 C48 -150.3(5) . . . . ?
Cl3 Cd3 N12 C48 107.0(4) . . . . ?
N17 Cd7 N13 C49 165.0(4) . . . . ?
N18 Cd7 N13 C49 106.0(5) . . . . ?
N15 Cd7 N13 C49 -98.7(5) . . . . ?
Cl14 Cd7 N13 C49 -1.2(5) . . . . ?
N14 Cd7 N13 C49 -177.9(5) . . . . ?
N17 Cd7 N13 C53 -8.3(6) . . . . ?
N18 Cd7 N13 C53 -67.4(4) . . . . ?
N15 Cd7 N13 C53 87.9(4) . . . . ?
Cl14 Cd7 N13 C53 -174.5(4) . . . . ?
N14 Cd7 N13 C53 8.7(4) . . . . ?
N17 Cd7 N14 C55 -78.6(5) . . . . ?
N18 Cd7 N14 C55 -161.9(6) . . . . ?
N15 Cd7 N14 C55 26.7(5) . . . . ?
N13 Cd7 N14 C55 109.9(5) . . . . ?
Cl14 Cd7 N14 C55 88.0(13) . . . . ?
N17 Cd7 N14 C54 141.7(13) . . . . ?
N18 Cd7 N14 C54 58.4(13) . . . . ?
N15 Cd7 N14 C54 -113.0(14) . . . . ?
N13 Cd7 N14 C54 -29.9(13) . . . . ?
Cl14 Cd7 N14 C54 -51.7(16) . . . . ?
N17 Cd7 N14 C67 56.1(4) . . . . ?
N18 Cd7 N14 C67 -27.1(4) . . . . ?
N15 Cd7 N14 C67 161.5(5) . . . . ?
N13 Cd7 N14 C67 -115.4(5) . . . . ?
Cl14 Cd7 N14 C67 -137.3(7) . . . . ?
N17 Cd7 N15 C60 -127.5(4) . . . . ?
N18 Cd7 N15 C60 132.5(4) . . . . ?
N13 Cd7 N15 C60 83.6(5) . . . . ?
Cl14 Cd7 N15 C60 -25.0(5) . . . . ?
N14 Cd7 N15 C60 147.6(5) . . . . ?
N17 Cd7 N15 C56 79.2(4) . . . . ?
N18 Cd7 N15 C56 -20.9(6) . . . . ?
N13 Cd7 N15 C56 -69.7(4) . . . . ?
Cl14 Cd7 N15 C56 -178.4(4) . . . . ?
N14 Cd7 N15 C56 -5.7(5) . . . . ?
C5 N1 C1 C2 -1.0(8) . . . . ?
Cd1 N1 C1 C2 -172.1(5) 2_655 . . . ?
N1 C1 C2 C3 -0.8(10) . . . . ?
C1 C2 C3 C4 3.5(9) . . . . ?
C2 C3 C4 C5 -4.5(8) . . . . ?
C1 N1 C5 C4 -0.1(7) . . . . ?
Cd1 N1 C5 C4 171.2(4) 2_655 . . . ?
C1 N1 C5 C6 173.3(4) . . . . ?
Cd1 N1 C5 C6 -15.3(6) 2_655 . . . ?
C3 C4 C5 N1 2.9(8) . . . . ?
C3 C4 C5 C6 -170.5(5) . . . . ?
N1 C5 C6 N2 30.0(6) . . . . ?
C4 C5 C6 N2 -156.3(4) . . . . ?
C7 N2 C6 C5 -141.6(4) . . . . ?
C19 N2 C6 C5 94.2(4) . . . . ?
Cd1 N2 C6 C5 -28.1(4) 2_655 . . . ?
C19 N2 C7 C8 -159.2(4) . . . . ?
C6 N2 C7 C8 72.4(4) . . . . ?
Cd1 N2 C7 C8 -46.4(4) 2_655 . . . ?
C19 N2 C7 C13 -37.0(4) . . . . ?
C6 N2 C7 C13 -165.3(3) . . . . ?
Cd1 N2 C7 C13 75.8(3) 2_655 . . . ?
C12 N3 C8 C9 -3.3(7) . . . . ?
Cd1 N3 C8 C9 171.3(4) 2_655 . . . ?
C12 N3 C8 C7 176.0(4) . . . . ?
Cd1 N3 C8 C7 -9.4(5) 2_655 . . . ?
N2 C7 C8 N3 41.9(5) . . . . ?
C13 C7 C8 N3 -72.2(5) . . . . ?
N2 C7 C8 C9 -138.8(4) . . . . ?
C13 C7 C8 C9 107.1(5) . . . . ?
N3 C8 C9 C10 0.4(8) . . . . ?
C7 C8 C9 C10 -178.8(5) . . . . ?
C8 C9 C10 C11 3.8(8) . . . . ?
C9 C10 C11 C12 -4.9(9) . . . . ?
C8 N3 C12 C11 2.2(7) . . . . ?
Cd1 N3 C12 C11 -172.3(4) 2_655 . . . ?
C10 C11 C12 N3 2.0(8) . . . . ?
C19 N5 C13 C14 -156.0(4) . . . . ?
C19 N5 C13 C7 -34.4(4) . . . . ?
N2 C7 C13 N5 43.1(4) . . . . ?
C8 C7 C13 N5 164.4(4) . . . . ?
N2 C7 C13 C14 167.3(3) . . . . ?
C8 C7 C13 C14 -71.5(5) . . . . ?
C18 N4 C14 C15 0.4(7) . . . . ?
Cd5 N4 C14 C15 174.7(4) . . . . ?
C18 N4 C14 C13 176.1(4) . . . . ?
Cd5 N4 C14 C13 -9.6(5) . . . . ?
N5 C13 C14 N4 26.6(6) . . . . ?
C7 C13 C14 N4 -89.1(5) . . . . ?
N5 C13 C14 C15 -157.8(4) . . . . ?
C7 C13 C14 C15 86.6(5) . . . . ?
N4 C14 C15 C16 -0.8(8) . . . . ?
C13 C14 C15 C16 -176.4(5) . . . . ?
C14 C15 C16 C17 3.5(9) . . . . ?
C15 C16 C17 C18 -5.9(10) . . . . ?
C14 N4 C18 C17 -3.0(7) . . . . ?
Cd5 N4 C18 C17 -176.9(4) . . . . ?
C16 C17 C18 N4 5.8(9) . . . . ?
C7 N2 C19 N5 16.4(4) . . . . ?
C6 N2 C19 N5 143.7(3) . . . . ?
Cd1 N2 C19 N5 -92.3(3) 2_655 . . . ?
C7 N2 C19 C20 138.2(4) . . . . ?
C6 N2 C19 C20 -94.5(4) . . . . ?
Cd1 N2 C19 C20 29.5(4) 2_655 . . . ?
C13 N5 C19 N2 12.2(4) . . . . ?
C13 N5 C19 C20 -112.1(4) . . . . ?
C24 N6 C20 C21 -0.5(6) . . . . ?
Cd1 N6 C20 C21 -170.1(3) 2_655 . . . ?
C24 N6 C20 C19 -172.9(4) . . . . ?
Cd1 N6 C20 C19 17.5(5) 2_655 . . . ?
N2 C19 C20 N6 -33.1(5) . . . . ?
N5 C19 C20 N6 85.1(4) . . . . ?
N2 C19 C20 C21 154.4(4) . . . . ?
N5 C19 C20 C21 -87.4(5) . . . . ?
N6 C20 C21 C22 0.5(7) . . . . ?
C19 C20 C21 C22 172.7(4) . . . . ?
C20 C21 C22 C23 -1.0(7) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C20 N6 C24 C23 0.9(7) . . . . ?
Cd1 N6 C24 C23 170.4(4) 2_655 . . . ?
C22 C23 C24 N6 -1.4(8) . . . . ?
C28 C29 C30 N8 -129.0(3) . . . . ?
N7 C29 C30 N8 51.3(5) . . . . ?
C31 N8 C30 C29 -153.0(4) . . . . ?
C43 N8 C30 C29 87.1(5) . . . . ?
Cd3 N8 C30 C29 -31.0(5) . . . . ?
C43 N8 C31 C32 -153.3(4) . . . . ?
C30 N8 C31 C32 81.3(5) . . . . ?
Cd3 N8 C31 C32 -41.7(4) . . . . ?
C43 N8 C31 C37 -30.4(4) . . . . ?
C30 N8 C31 C37 -155.8(4) . . . . ?
Cd3 N8 C31 C37 81.3(3) . . . . ?
C36 N9 C32 C33 -2.7(7) . . . . ?
Cd3 N9 C32 C33 169.3(4) . . . . ?
C36 N9 C32 C31 -179.6(4) . . . . ?
Cd3 N9 C32 C31 -7.7(6) . . . . ?
N8 C31 C32 N9 34.7(6) . . . . ?
C37 C31 C32 N9 -80.5(6) . . . . ?
N8 C31 C32 C33 -142.3(5) . . . . ?
C37 C31 C32 C33 102.5(6) . . . . ?
N9 C32 C33 C34 1.8(8) . . . . ?
C31 C32 C33 C34 178.6(5) . . . . ?
C32 C33 C34 C35 0.3(8) . . . . ?
C33 C34 C35 C36 -1.5(9) . . . . ?
C34 C35 C36 N9 0.6(9) . . . . ?
C32 N9 C36 C35 1.5(8) . . . . ?
Cd3 N9 C36 C35 -170.5(4) . . . . ?
C43 N11 C37 C38 -103.4(4) . . . . ?
C43 N11 C37 C31 20.8(4) . . . . ?
N8 C31 C37 N11 5.8(5) . . . . ?
C32 C31 C37 N11 124.0(4) . . . . ?
N8 C31 C37 C38 129.7(4) . . . . ?
C32 C31 C37 C38 -112.1(5) . . . . ?
C42 N10 C38 C39 -2.8(7) . . . . ?
Cd4 N10 C38 C39 173.7(4) . . . . ?
C42 N10 C38 C37 -178.4(4) . . . . ?
Cd4 N10 C38 C37 -2.0(5) . . . . ?
N11 C37 C38 N10 -17.2(6) . . . . ?
C31 C37 C38 N10 -137.3(4) . . . . ?
N11 C37 C38 C39 167.2(4) . . . . ?
C31 C37 C38 C39 47.1(6) . . . . ?
N10 C38 C39 C40 1.9(8) . . . . ?
C37 C38 C39 C40 177.4(5) . . . . ?
C38 C39 C40 C41 0.8(9) . . . . ?
C39 C40 C41 C42 -2.4(10) . . . . ?
C38 N10 C42 C41 1.0(8) . . . . ?
Cd4 N10 C42 C41 -175.4(5) . . . . ?
C40 C41 C42 N10 1.5(10) . . . . ?
C37 N11 C43 N8 -39.4(4) . . . . ?
C37 N11 C43 C44 -157.3(4) . . . . ?
C31 N8 C43 N11 43.4(4) . . . . ?
C30 N8 C43 N11 167.8(4) . . . . ?
Cd3 N8 C43 N11 -71.0(3) . . . . ?
C31 N8 C43 C44 162.3(4) . . . . ?
C30 N8 C43 C44 -73.3(5) . . . . ?
Cd3 N8 C43 C44 47.9(4) . . . . ?
C48 N12 C44 C45 -2.9(8) . . . . ?
Cd3 N12 C44 C45 -166.0(4) . . . . ?
C48 N12 C44 C43 173.5(5) . . . . ?
Cd3 N12 C44 C43 10.4(6) . . . . ?
N11 C43 C44 N12 70.5(5) . . . . ?
N8 C43 C44 N12 -41.9(6) . . . . ?
N11 C43 C44 C45 -113.1(5) . . . . ?
N8 C43 C44 C45 134.5(5) . . . . ?
N12 C44 C45 C46 -0.5(9) . . . . ?
C43 C44 C45 C46 -176.8(6) . . . . ?
C44 C45 C46 C47 0.2(10) . . . . ?
C45 C46 C47 C48 3.4(11) . . . . ?
C44 N12 C48 C47 6.8(9) . . . . ?
Cd3 N12 C48 C47 169.5(5) . . . . ?
C46 C47 C48 N12 -7.1(11) . . . . ?
C53 N13 C49 C50 -0.3(9) . . . . ?
Cd7 N13 C49 C50 -173.5(5) . . . . ?
N13 C49 C50 C51 1.8(11) . . . . ?
C49 C50 C51 C52 -6.2(12) . . . . ?
C50 C51 C52 C53 9.5(12) . . . . ?
C49 N13 C53 C52 3.7(10) . . . . ?
Cd7 N13 C53 C52 177.6(6) . . . . ?
C49 N13 C53 C54 -166.5(13) . . . . ?
Cd7 N13 C53 C54 7.4(14) . . . . ?
C51 C52 C53 N13 -8.6(12) . . . . ?
C51 C52 C53 C54 164.3(11) . . . . ?
C55 N14 C54 C53 -99.2(8) . . . . ?
C67 N14 C54 C53 129.9(9) . . . . ?
Cd7 N14 C54 C53 34.1(16) . . . . ?
N13 C53 C54 N14 -26.0(18) . . . . ?
C52 C53 C54 N14 162.4(9) . . . . ?
C61 N16 C55 N14 8.6(6) . . . . ?
C61 N16 C55 C56 132.2(6) . . . . ?
C54 N14 C55 N16 -138.6(11) . . . . ?
C67 N14 C55 N16 -36.4(10) . . . . ?
Cd7 N14 C55 N16 77.0(4) . . . . ?
C54 N14 C55 C56 100.6(12) . . . . ?
C67 N14 C55 C56 -157.2(7) . . . . ?
Cd7 N14 C55 C56 -43.8(8) . . . . ?
C60 N15 C56 C57 -3.1(10) . . . . ?
Cd7 N15 C56 C57 150.8(6) . . . . ?
C60 N15 C56 C55 -167.3(6) . . . . ?
Cd7 N15 C56 C55 -13.5(7) . . . . ?
N16 C55 C56 C57 133.2(8) . . . . ?
N14 C55 C56 C57 -117.9(9) . . . . ?
N16 C55 C56 N15 -63.3(8) . . . . ?
N14 C55 C56 N15 45.6(10) . . . . ?
N15 C56 C57 C58 4.6(13) . . . . ?
C55 C56 C57 C58 167.9(9) . . . . ?
C56 C57 C58 C59 -4.3(16) . . . . ?
C57 C58 C59 C60 2.5(14) . . . . ?
C56 N15 C60 C59 1.6(10) . . . . ?
Cd7 N15 C60 C59 -150.2(6) . . . . ?
C58 C59 C60 N15 -1.3(12) . . . . ?
C55 N16 C61 C67 13.6(8) . . . . ?
C55 N16 C61 C62 -144.1(5) . . . . ?
N17 C62 C61 N16 87.3(5) . . . . ?
C63 C62 C61 N16 -106.2(4) . . . . ?
N17 C62 C61 C67 -55.5(9) . . . . ?
C63 C62 C61 C67 110.9(9) . . . . ?
N16 C61 C67 N14 -25.0(6) . . . . ?
C62 C61 C67 N14 112.9(9) . . . . ?
N16 C61 C67 C68 -145.3(6) . . . . ?
C62 C61 C67 C68 -7.4(10) . . . . ?
C55 N14 C67 C61 41.5(10) . . . . ?
C54 N14 C67 C61 161.2(7) . . . . ?
Cd7 N14 C67 C61 -71.7(4) . . . . ?
C55 N14 C67 C68 143.1(8) . . . . ?
C54 N14 C67 C68 -97.2(8) . . . . ?
Cd7 N14 C67 C68 29.9(7) . . . . ?
C69 C68 C67 C61 -115.3(4) . . . . ?
N18 C68 C67 C61 76.2(5) . . . . ?
C69 C68 C67 N14 155.9(6) . . . . ?
N18 C68 C67 N14 -12.7(8) . . . . ?

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
N11 H11 Cl7 0.86 2.48 3.336(4) 171.1 .
N5 H5 Cl10 0.86 2.87 3.705(3) 164.7 .
N16 H16A Cl11 0.86 2.96 3.415(7) 114.7 2_655

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_o
_database_code_depnum_ccdc_archive 'CCDC 1022101'
_audit_update_record             
;
2014-10-18 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H42 Cd2 Cl2 N12 O4'
_chemical_formula_weight         1170.66

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

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

_cell_length_a                   9.5160(8)
_cell_length_b                   10.9133(9)
_cell_length_c                   12.1129(10)
_cell_angle_alpha                94.787(2)
_cell_angle_beta                 90.019(2)
_cell_angle_gamma                108.440(2)
_cell_volume                     1188.71(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1104
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      19.10

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_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    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_T_max  0.8917
_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            6207
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.25
_reflns_number_total             4272
_reflns_number_gt                2956
_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)+(0.0627P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4272
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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 0.50559(5) 1.06451(5) 0.72058(4) 0.0511(2) Uani 1 1 d . . .
Cl1 Cl 0.4998(2) 1.19343(19) 0.89511(14) 0.0675(5) Uani 1 1 d . . .
O1 O -0.0942(6) 0.7404(6) 0.4915(5) 0.096(2) Uani 1 1 d . . .
O2 O 0.612(2) 0.5597(12) 0.8504(15) 0.259(7) Uani 1 1 d . . .
H2A H 0.5497 0.5106 0.8063 0.389 Uiso 1 1 calc R . .
N1 N 0.3004(6) 0.8519(5) 0.7516(4) 0.0548(14) Uani 1 1 d . . .
N2 N 0.3385(5) 1.0032(5) 0.5889(4) 0.0400(12) Uani 1 1 d . . .
N3 N 0.5576(6) 1.2252(5) 0.5862(4) 0.0501(13) Uani 1 1 d . . .
N4 N 0.3152(5) 1.0173(5) 0.2320(4) 0.0451(13) Uani 1 1 d . . .
N5 N 0.0961(7) 0.7491(6) 0.2472(5) 0.0740(18) Uani 1 1 d . . .
H5 H 0.1827 0.7661 0.2775 0.089 Uiso 1 1 calc R . .
N6 N 0.1505(7) 0.8864(6) 0.4736(5) 0.0673(17) Uani 1 1 d . . .
C1 C 0.2924(9) 0.7766(8) 0.8365(6) 0.070(2) Uani 1 1 d . . .
H1 H 0.3615 0.8070 0.8949 0.084 Uiso 1 1 calc R . .
C2 C 0.1867(10) 0.6574(8) 0.8400(7) 0.077(2) Uani 1 1 d . . .
H2 H 0.1851 0.6080 0.8992 0.092 Uiso 1 1 calc R . .
C3 C 0.0860(11) 0.6136(8) 0.7565(8) 0.084(3) Uani 1 1 d . . .
H3 H 0.0127 0.5337 0.7579 0.101 Uiso 1 1 calc R . .
C4 C 0.0915(8) 0.6877(7) 0.6685(6) 0.067(2) Uani 1 1 d . . .
H4 H 0.0223 0.6573 0.6102 0.081 Uiso 1 1 calc R . .
C5 C 0.2009(7) 0.8079(6) 0.6672(5) 0.0489(16) Uani 1 1 d . . .
C6 C 0.2221(7) 0.8958(6) 0.5790(5) 0.0419(14) Uani 1 1 d . . .
C7 C 0.3473(7) 1.0667(6) 0.4966(5) 0.0443(15) Uani 1 1 d . . .
C8 C 0.4620(7) 1.1938(6) 0.4985(5) 0.0439(15) Uani 1 1 d . . .
C9 C 0.4751(8) 1.2790(7) 0.4173(5) 0.0553(17) Uani 1 1 d . . .
H9 H 0.4102 1.2564 0.3561 0.066 Uiso 1 1 calc R . .
C10 C 0.5867(9) 1.3994(7) 0.4284(6) 0.063(2) Uani 1 1 d . . .
H10 H 0.5963 1.4583 0.3754 0.076 Uiso 1 1 calc R . .
C11 C 0.6804(8) 1.4281(7) 0.5177(7) 0.065(2) Uani 1 1 d . . .
H11 H 0.7560 1.5072 0.5262 0.079 Uiso 1 1 calc R . .
C12 C 0.6644(8) 1.3410(7) 0.5955(6) 0.0575(18) Uani 1 1 d . . .
H12 H 0.7294 1.3627 0.6566 0.069 Uiso 1 1 calc R . .
C13 C 0.2978(8) 1.0432(7) 0.1282(5) 0.0562(18) Uani 1 1 d . . .
H13 H 0.3693 1.0383 0.0772 0.067 Uiso 1 1 calc R . .
C14 C 0.1773(8) 1.0773(8) 0.0930(6) 0.065(2) Uani 1 1 d . . .
H14 H 0.1676 1.0924 0.0194 0.078 Uiso 1 1 calc R . .
C15 C 0.0739(9) 1.0882(8) 0.1670(6) 0.070(2) Uani 1 1 d . . .
H15 H -0.0072 1.1118 0.1456 0.084 Uiso 1 1 calc R . .
C16 C 0.0927(8) 1.0630(7) 0.2761(6) 0.0582(19) Uani 1 1 d . . .
H16 H 0.0238 1.0704 0.3285 0.070 Uiso 1 1 calc R . .
C17 C 0.2134(7) 1.0269(6) 0.3069(5) 0.0451(15) Uani 1 1 d . . .
C18 C 0.2362(7) 0.9961(6) 0.4211(5) 0.0438(15) Uani 1 1 d . . .
C19 C 0.0077(9) 0.7916(8) 0.4290(6) 0.069(2) Uani 1 1 d . . .
C20 C -0.0204(9) 0.7571(8) 0.3077(7) 0.069(2) Uani 1 1 d . . .
C21 C -0.1622(9) 0.7284(9) 0.2642(8) 0.087(3) Uani 1 1 d . . .
H21 H -0.2411 0.7321 0.3082 0.104 Uiso 1 1 calc R . .
C22 C -0.1809(11) 0.6927(10) 0.1473(8) 0.097(3) Uani 1 1 d . . .
H22 H -0.2737 0.6748 0.1133 0.117 Uiso 1 1 calc R . .
C23 C -0.0637(11) 0.6848(9) 0.0852(7) 0.087(3) Uani 1 1 d . . .
H23 H -0.0758 0.6605 0.0095 0.105 Uiso 1 1 calc R . .
C24 C 0.0724(11) 0.7134(8) 0.1374(7) 0.081(2) Uani 1 1 d . . .
H24 H 0.1522 0.7081 0.0952 0.098 Uiso 1 1 calc R . .
C25 C 0.6968(13) 0.4944(11) 0.8926(11) 0.137(5) Uani 1 1 d . . .
H25A H 0.7991 0.5375 0.8787 0.205 Uiso 1 1 calc R . .
H25B H 0.6679 0.4074 0.8578 0.205 Uiso 1 1 calc R . .
H25C H 0.6833 0.4920 0.9711 0.205 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 N2 2.160(5) . ?
Cd1 N4 2.255(5) 2_676 ?
Cd1 N3 2.428(5) . ?
Cd1 Cl1 2.4504(18) . ?
Cd1 N1 2.572(5) . ?
O1 C19 1.247(9) . ?
O2 C25 1.361(15) . ?
O2 H2A 0.8200 . ?
N1 C5 1.343(8) . ?
N1 C1 1.357(8) . ?
N2 C6 1.330(8) . ?
N2 C7 1.352(7) . ?
N3 C12 1.345(8) . ?
N3 C8 1.348(7) . ?
N4 C13 1.334(7) . ?
N4 C17 1.349(7) . ?
N4 Cd1 2.255(5) 2_676 ?
N5 C20 1.351(9) . ?
N5 C24 1.352(9) . ?
N5 H5 0.8600 . ?
N6 C18 1.418(8) . ?
N6 C6 1.427(8) . ?
N6 C19 1.492(10) . ?
C1 C2 1.373(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.341(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.466(8) . ?
C7 C18 1.384(8) . ?
C7 C8 1.468(9) . ?
C8 C9 1.388(8) . ?
C9 C10 1.400(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.353(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.389(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.358(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.483(8) . ?
C19 C20 1.488(10) . ?
C20 C21 1.379(11) . ?
C21 C22 1.433(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(11) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N4 131.11(18) . 2_676 ?
N2 Cd1 N3 70.35(18) . . ?
N4 Cd1 N3 119.14(18) 2_676 . ?
N2 Cd1 Cl1 127.53(13) . . ?
N4 Cd1 Cl1 98.56(14) 2_676 . ?
N3 Cd1 Cl1 102.71(13) . . ?
N2 Cd1 N1 66.81(17) . . ?
N4 Cd1 N1 92.00(18) 2_676 . ?
N3 Cd1 N1 137.05(18) . . ?
Cl1 Cd1 N1 100.68(13) . . ?
C25 O2 H2A 109.5 . . ?
C5 N1 C1 118.6(6) . . ?
C5 N1 Cd1 114.0(4) . . ?
C1 N1 Cd1 127.1(5) . . ?
C6 N2 C7 109.5(5) . . ?
C6 N2 Cd1 127.5(4) . . ?
C7 N2 Cd1 122.8(4) . . ?
C12 N3 C8 119.3(6) . . ?
C12 N3 Cd1 126.3(4) . . ?
C8 N3 Cd1 114.3(4) . . ?
C13 N4 C17 118.8(5) . . ?
C13 N4 Cd1 121.3(4) . 2_676 ?
C17 N4 Cd1 119.4(4) . 2_676 ?
C20 N5 C24 117.9(7) . . ?
C20 N5 H5 121.1 . . ?
C24 N5 H5 121.1 . . ?
C18 N6 C6 105.5(6) . . ?
C18 N6 C19 125.3(6) . . ?
C6 N6 C19 129.0(6) . . ?
N1 C1 C2 122.8(8) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.7(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.0(6) . . ?
N1 C5 C6 113.9(6) . . ?
C4 C5 C6 126.1(6) . . ?
N2 C6 N6 108.8(5) . . ?
N2 C6 C5 117.6(5) . . ?
N6 C6 C5 133.2(6) . . ?
N2 C7 C18 109.8(5) . . ?
N2 C7 C8 116.4(5) . . ?
C18 C7 C8 133.8(6) . . ?
N3 C8 C9 120.5(6) . . ?
N3 C8 C7 115.4(5) . . ?
C9 C8 C7 124.1(6) . . ?
C8 C9 C10 119.4(7) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 118.6(6) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N3 C12 C11 122.0(7) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N4 C13 C14 122.8(6) . . ?
N4 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.1(6) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N4 C17 C16 120.5(6) . . ?
N4 C17 C18 117.1(5) . . ?
C16 C17 C18 122.4(6) . . ?
C7 C18 N6 106.4(5) . . ?
C7 C18 C17 126.9(6) . . ?
N6 C18 C17 126.7(6) . . ?
O1 C19 C20 117.2(7) . . ?
O1 C19 N6 121.4(7) . . ?
C20 C19 N6 121.3(7) . . ?
N5 C20 C21 123.7(8) . . ?
N5 C20 C19 116.7(7) . . ?
C21 C20 C19 119.5(8) . . ?
C20 C21 C22 116.2(9) . . ?
C20 C21 H21 121.9 . . ?
C22 C21 H21 121.9 . . ?
C23 C22 C21 120.6(8) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 118.3(8) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
N5 C24 C23 123.3(9) . . ?
N5 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
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
N2 Cd1 N1 C5 4.1(4) . . . . ?
N4 Cd1 N1 C5 -130.4(4) 2_676 . . . ?
N3 Cd1 N1 C5 8.4(6) . . . . ?
Cl1 Cd1 N1 C5 130.5(4) . . . . ?
N2 Cd1 N1 C1 177.1(6) . . . . ?
N4 Cd1 N1 C1 42.6(6) 2_676 . . . ?
N3 Cd1 N1 C1 -178.6(5) . . . . ?
Cl1 Cd1 N1 C1 -56.5(6) . . . . ?
N4 Cd1 N2 C6 68.5(5) 2_676 . . . ?
N3 Cd1 N2 C6 -179.5(5) . . . . ?
Cl1 Cd1 N2 C6 -88.3(5) . . . . ?
N1 Cd1 N2 C6 -2.6(5) . . . . ?
N4 Cd1 N2 C7 -104.9(5) 2_676 . . . ?
N3 Cd1 N2 C7 7.1(4) . . . . ?
Cl1 Cd1 N2 C7 98.2(4) . . . . ?
N1 Cd1 N2 C7 -176.1(5) . . . . ?
N2 Cd1 N3 C12 174.0(6) . . . . ?
N4 Cd1 N3 C12 -59.2(6) 2_676 . . . ?
Cl1 Cd1 N3 C12 48.3(5) . . . . ?
N1 Cd1 N3 C12 169.7(5) . . . . ?
N2 Cd1 N3 C8 -2.1(4) . . . . ?
N4 Cd1 N3 C8 124.8(4) 2_676 . . . ?
Cl1 Cd1 N3 C8 -127.7(4) . . . . ?
N1 Cd1 N3 C8 -6.3(5) . . . . ?
C5 N1 C1 C2 -0.2(11) . . . . ?
Cd1 N1 C1 C2 -172.8(6) . . . . ?
N1 C1 C2 C3 -0.6(13) . . . . ?
C1 C2 C3 C4 0.9(14) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C1 N1 C5 C4 0.6(10) . . . . ?
Cd1 N1 C5 C4 174.2(5) . . . . ?
C1 N1 C5 C6 -178.6(6) . . . . ?
Cd1 N1 C5 C6 -5.0(7) . . . . ?
C3 C4 C5 N1 -0.3(11) . . . . ?
C3 C4 C5 C6 178.8(7) . . . . ?
C7 N2 C6 N6 0.8(7) . . . . ?
Cd1 N2 C6 N6 -173.4(4) . . . . ?
C7 N2 C6 C5 175.1(5) . . . . ?
Cd1 N2 C6 C5 0.9(8) . . . . ?
C18 N6 C6 N2 1.1(7) . . . . ?
C19 N6 C6 N2 -173.0(6) . . . . ?
C18 N6 C6 C5 -172.0(6) . . . . ?
C19 N6 C6 C5 13.9(12) . . . . ?
N1 C5 C6 N2 3.3(8) . . . . ?
C4 C5 C6 N2 -175.9(6) . . . . ?
N1 C5 C6 N6 175.9(6) . . . . ?
C4 C5 C6 N6 -3.3(11) . . . . ?
C6 N2 C7 C18 -2.5(7) . . . . ?
Cd1 N2 C7 C18 172.1(4) . . . . ?
C6 N2 C7 C8 174.5(5) . . . . ?
Cd1 N2 C7 C8 -11.0(7) . . . . ?
C12 N3 C8 C9 1.2(9) . . . . ?
Cd1 N3 C8 C9 177.5(5) . . . . ?
C12 N3 C8 C7 -178.7(6) . . . . ?
Cd1 N3 C8 C7 -2.4(6) . . . . ?
N2 C7 C8 N3 8.2(8) . . . . ?
C18 C7 C8 N3 -175.8(6) . . . . ?
N2 C7 C8 C9 -171.7(6) . . . . ?
C18 C7 C8 C9 4.3(11) . . . . ?
N3 C8 C9 C10 -1.3(10) . . . . ?
C7 C8 C9 C10 178.6(6) . . . . ?
C8 C9 C10 C11 1.0(11) . . . . ?
C9 C10 C11 C12 -0.6(11) . . . . ?
C8 N3 C12 C11 -0.8(10) . . . . ?
Cd1 N3 C12 C11 -176.6(5) . . . . ?
C10 C11 C12 N3 0.5(11) . . . . ?
C17 N4 C13 C14 -1.4(10) . . . . ?
Cd1 N4 C13 C14 171.2(6) 2_676 . . . ?
N4 C13 C14 C15 1.7(12) . . . . ?
C13 C14 C15 C16 -0.7(12) . . . . ?
C14 C15 C16 C17 -0.5(12) . . . . ?
C13 N4 C17 C16 0.1(10) . . . . ?
Cd1 N4 C17 C16 -172.7(5) 2_676 . . . ?
C13 N4 C17 C18 179.4(6) . . . . ?
Cd1 N4 C17 C18 6.7(8) 2_676 . . . ?
C15 C16 C17 N4 0.8(11) . . . . ?
C15 C16 C17 C18 -178.5(7) . . . . ?
N2 C7 C18 N6 3.1(7) . . . . ?
C8 C7 C18 N6 -173.1(6) . . . . ?
N2 C7 C18 C17 -175.4(6) . . . . ?
C8 C7 C18 C17 8.4(11) . . . . ?
C6 N6 C18 C7 -2.5(7) . . . . ?
C19 N6 C18 C7 171.9(6) . . . . ?
C6 N6 C18 C17 176.0(6) . . . . ?
C19 N6 C18 C17 -9.6(10) . . . . ?
N4 C17 C18 C7 68.3(9) . . . . ?
C16 C17 C18 C7 -112.3(8) . . . . ?
N4 C17 C18 N6 -109.9(7) . . . . ?
C16 C17 C18 N6 69.4(9) . . . . ?
C18 N6 C19 O1 -144.5(8) . . . . ?
C6 N6 C19 O1 28.6(12) . . . . ?
C18 N6 C19 C20 33.8(11) . . . . ?
C6 N6 C19 C20 -153.1(7) . . . . ?
C24 N5 C20 C21 1.3(12) . . . . ?
C24 N5 C20 C19 177.7(7) . . . . ?
O1 C19 C20 N5 -145.0(8) . . . . ?
N6 C19 C20 N5 36.7(11) . . . . ?
O1 C19 C20 C21 31.6(12) . . . . ?
N6 C19 C20 C21 -146.8(8) . . . . ?
N5 C20 C21 C22 -2.1(13) . . . . ?
C19 C20 C21 C22 -178.4(8) . . . . ?
C20 C21 C22 C23 1.8(14) . . . . ?
C21 C22 C23 C24 -0.8(15) . . . . ?
C20 N5 C24 C23 -0.2(13) . . . . ?
C22 C23 C24 N5 0.0(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1022102'
_audit_update_record             
;
2014-10-18 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H31 Cd2 Cl4 N8 O'
_chemical_formula_weight         970.30

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   24.137(4)
_cell_length_b                   15.255(4)
_cell_length_c                   23.410(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.065(5)
_cell_angle_gamma                90.00
_cell_volume                     7870(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1375
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      18.65

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3848
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_T_max  0.8732
_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            20135
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1136
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.25
_reflns_number_total             7107
_reflns_number_gt                3059
_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)+(0.0382P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7107
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.003
_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 0.091726(13) 0.920148(19) 0.451920(12) 0.06647(11) Uani 1 1 d . . .
Cd2 Cd 0.147522(14) 0.55142(2) 0.675163(12) 0.07124(11) Uani 1 1 d . . .
Cl1 Cl 0.11387(5) 1.07479(7) 0.44495(5) 0.0936(5) Uani 1 1 d . . .
Cl2 Cl -0.01402(5) 0.88070(8) 0.42119(5) 0.0899(4) Uani 1 1 d . . .
Cl3 Cl 0.13081(6) 0.49137(8) 0.76301(5) 0.1035(5) Uani 1 1 d . . .
Cl4 Cl 0.24963(5) 0.61062(7) 0.70300(5) 0.0848(4) Uani 1 1 d . . .
N1 N 0.13282(12) 0.90806(18) 0.56425(11) 0.0609(11) Uani 1 1 d . . .
N2 N 0.13792(11) 0.78863(17) 0.46305(10) 0.0518(10) Uani 1 1 d . . .
N3 N 0.17920(11) 0.67686(18) 0.43689(11) 0.0568(10) Uani 1 1 d . . .
N4 N 0.10812(13) 0.8795(2) 0.35863(12) 0.0762(12) Uani 1 1 d . . .
N5 N 0.09091(12) 0.6867(2) 0.66095(12) 0.0692(11) Uani 1 1 d . . .
N6 N 0.09692(12) 0.55757(18) 0.56952(11) 0.0574(10) Uani 1 1 d . . .
N7 N 0.06326(12) 0.50779(19) 0.47299(11) 0.0588(10) Uani 1 1 d . . .
N8 N 0.14485(14) 0.4081(2) 0.62864(13) 0.0792(13) Uani 1 1 d . . .
C1 C 0.13621(17) 0.9847(2) 0.59316(15) 0.0793(16) Uani 1 1 d . . .
H1 H 0.1178 1.0333 0.5688 0.095 Uiso 1 1 calc R . .
C2 C 0.16523(18) 0.9958(3) 0.65642(16) 0.0833(17) Uani 1 1 d . . .
H2 H 0.1646 1.0499 0.6744 0.100 Uiso 1 1 calc R . .
C3 C 0.19502(17) 0.9271(2) 0.69272(16) 0.0804(17) Uani 1 1 d . . .
H3 H 0.2174 0.9337 0.7355 0.096 Uiso 1 1 calc R . .
C4 C 0.19094(14) 0.8473(2) 0.66400(14) 0.0567(13) Uani 1 1 d . . .
H4 H 0.2096 0.7986 0.6880 0.068 Uiso 1 1 calc R . .
C5 C 0.15969(14) 0.8383(2) 0.60023(13) 0.0502(12) Uani 1 1 d . . .
C6 C 0.14997(14) 0.7478(2) 0.57209(13) 0.0474(12) Uani 1 1 d . . .
H6 H 0.1765 0.7073 0.6040 0.057 Uiso 1 1 calc R . .
C7 C 0.16163(13) 0.7360(2) 0.51460(13) 0.0497(12) Uani 1 1 d . . .
H7 H 0.1996 0.7695 0.5321 0.060 Uiso 1 1 calc R . .
C8 C 0.18969(13) 0.6643(2) 0.49983(14) 0.0500(12) Uani 1 1 d . . .
C9 C 0.22136(15) 0.5895(2) 0.53288(16) 0.0670(14) Uani 1 1 d . . .
H9 H 0.2299 0.5810 0.5750 0.080 Uiso 1 1 calc R . .
C10 C 0.23874(17) 0.5305(3) 0.49955(17) 0.0850(16) Uani 1 1 d . . .
H10 H 0.2588 0.4798 0.5193 0.102 Uiso 1 1 calc R . .
C11 C 0.22732(17) 0.5441(3) 0.43686(17) 0.0859(16) Uani 1 1 d . . .
H11 H 0.2393 0.5017 0.4156 0.103 Uiso 1 1 calc R . .
C12 C 0.19978(15) 0.6160(2) 0.40675(16) 0.0710(14) Uani 1 1 d . . .
H12 H 0.1944 0.6252 0.3656 0.085 Uiso 1 1 calc R . .
C13 C 0.14659(15) 0.7539(2) 0.41608(14) 0.0603(13) Uani 1 1 d . . .
C14 C 0.12398(15) 0.7954(3) 0.35558(14) 0.0622(14) Uani 1 1 d . . .
C15 C 0.11416(16) 0.7551(3) 0.29922(15) 0.0850(17) Uani 1 1 d . . .
H15 H 0.1225 0.6959 0.2975 0.102 Uiso 1 1 calc R . .
C16 C 0.09162(16) 0.8055(3) 0.24573(16) 0.0864(17) Uani 1 1 d . . .
H16 H 0.0856 0.7803 0.2075 0.104 Uiso 1 1 calc R . .
C17 C 0.07799(18) 0.8917(3) 0.24806(16) 0.0919(18) Uani 1 1 d . . .
H17 H 0.0629 0.9261 0.2121 0.110 Uiso 1 1 calc R . .
C18 C 0.08751(17) 0.9266(3) 0.30659(16) 0.0837(17) Uani 1 1 d . . .
H18 H 0.0790 0.9855 0.3091 0.100 Uiso 1 1 calc R . .
C19 C 0.08487(17) 0.7105(3) 0.71315(17) 0.0966(18) Uani 1 1 d . . .
H19 H 0.1023 0.6754 0.7486 0.116 Uiso 1 1 calc R . .
C20 C 0.05362(19) 0.7855(4) 0.71656(19) 0.148(2) Uani 1 1 d . . .
H20 H 0.0520 0.8017 0.7541 0.177 Uiso 1 1 calc R . .
C21 C 0.02501(18) 0.8356(3) 0.66335(18) 0.120(2) Uani 1 1 d . . .
H21 H 0.0027 0.8852 0.6637 0.144 Uiso 1 1 calc R . .
C22 C 0.03093(16) 0.8086(3) 0.60875(16) 0.0888(17) Uani 1 1 d . . .
H22 H 0.0111 0.8397 0.5718 0.107 Uiso 1 1 calc R . .
C23 C 0.06556(15) 0.7371(2) 0.60922(14) 0.0620(14) Uani 1 1 d . . .
C24 C 0.08065(14) 0.7184(2) 0.55419(13) 0.0551(13) Uani 1 1 d . . .
H24 H 0.0547 0.7560 0.5197 0.066 Uiso 1 1 calc R . .
C25 C 0.07221(14) 0.6266(2) 0.53037(14) 0.0528(12) Uani 1 1 d . . .
C26 C 0.05014(14) 0.5972(2) 0.46987(14) 0.0535(13) Uani 1 1 d . . .
C27 C 0.02197(15) 0.6383(3) 0.41093(14) 0.0664(14) Uani 1 1 d . . .
H27 H 0.0118 0.6974 0.4082 0.080 Uiso 1 1 calc R . .
C28 C 0.01011(17) 0.5909(3) 0.35891(17) 0.0831(17) Uani 1 1 d . . .
H28 H -0.0082 0.6169 0.3197 0.100 Uiso 1 1 calc R . .
C29 C 0.02582(18) 0.5007(3) 0.36454(17) 0.0914(18) Uani 1 1 d . . .
H29 H 0.0186 0.4689 0.3283 0.110 Uiso 1 1 calc R . .
C30 C 0.05043(17) 0.4596(3) 0.41934(16) 0.0776(16) Uani 1 1 d . . .
H30 H 0.0587 0.3998 0.4214 0.093 Uiso 1 1 calc R . .
C31 C 0.09199(15) 0.4858(2) 0.53556(15) 0.0592(13) Uani 1 1 d . . .
C32 C 0.11513(16) 0.4021(2) 0.56620(16) 0.0691(15) Uani 1 1 d . . .
C33 C 0.10905(18) 0.3229(3) 0.53607(18) 0.0959(19) Uani 1 1 d . . .
H33 H 0.0890 0.3182 0.4928 0.115 Uiso 1 1 calc R . .
C34 C 0.13481(19) 0.2491(3) 0.57402(19) 0.113(2) Uani 1 1 d . . .
H34 H 0.1309 0.1940 0.5558 0.135 Uiso 1 1 calc R . .
C35 C 0.1654(2) 0.2577(3) 0.6372(2) 0.114(2) Uani 1 1 d . . .
H35 H 0.1846 0.2098 0.6619 0.137 Uiso 1 1 calc R . .
C36 C 0.16727(19) 0.3368(3) 0.66296(19) 0.098(2) Uani 1 1 d . . .
H36 H 0.1848 0.3419 0.7063 0.118 Uiso 1 1 calc R . .
O1 O 0.1191(2) 0.2791(3) 0.38575(18) 0.264(3) Uani 1 1 d . . .
H1A H 0.1071 0.3299 0.3780 0.396 Uiso 1 1 calc R . .
C37 C 0.1885(3) 0.2751(6) 0.4002(4) 0.339(7) Uani 1 1 d . . .
H37A H 0.2117 0.2746 0.4447 0.509 Uiso 1 1 calc R . .
H37B H 0.1995 0.3254 0.3825 0.509 Uiso 1 1 calc R . .
H37C H 0.1968 0.2227 0.3824 0.509 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 N2 2.258(3) . ?
Cd1 N1 2.409(2) . ?
Cd1 Cl2 2.4284(12) . ?
Cd1 Cl1 2.4389(13) . ?
Cd1 N4 2.453(3) . ?
Cd2 N6 2.270(2) . ?
Cd2 N5 2.422(3) . ?
Cd2 Cl3 2.4305(13) . ?
Cd2 N8 2.431(3) . ?
Cd2 Cl4 2.4504(12) . ?
N1 C1 1.337(4) . ?
N1 C5 1.348(4) . ?
N2 C13 1.312(4) . ?
N2 C7 1.366(4) . ?
N3 C12 1.376(5) . ?
N3 C13 1.387(4) . ?
N3 C8 1.403(4) . ?
N4 C18 1.324(4) . ?
N4 C14 1.349(5) . ?
N5 C19 1.339(5) . ?
N5 C23 1.352(4) . ?
N6 C31 1.329(4) . ?
N6 C25 1.363(4) . ?
N7 C30 1.377(4) . ?
N7 C31 1.382(4) . ?
N7 C26 1.396(4) . ?
N8 C36 1.329(5) . ?
N8 C32 1.343(4) . ?
C1 C2 1.366(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.507(4) . ?
C6 C7 1.494(5) . ?
C6 C24 1.614(5) . ?
C6 H6 0.9800 . ?
C7 C8 1.402(5) . ?
C7 H7 0.9800 . ?
C8 C9 1.415(5) . ?
C9 C10 1.364(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.327(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.440(4) . ?
C14 C15 1.385(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.391(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.405(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.502(5) . ?
C24 C25 1.490(5) . ?
C24 H24 0.9800 . ?
C25 C26 1.369(4) . ?
C26 C27 1.412(4) . ?
C27 C28 1.343(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.419(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.331(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.460(5) . ?
C32 C33 1.376(5) . ?
C33 C34 1.412(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.341(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O1 C37 1.570(8) . ?
O1 H1A 0.8200 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
N2 Cd1 N1 80.91(9) . . ?
N2 Cd1 Cl2 102.94(7) . . ?
N1 Cd1 Cl2 102.68(8) . . ?
N2 Cd1 Cl1 139.08(8) . . ?
N1 Cd1 Cl1 98.23(7) . . ?
Cl2 Cd1 Cl1 116.90(4) . . ?
N2 Cd1 N4 68.09(10) . . ?
N1 Cd1 N4 143.94(10) . . ?
Cl2 Cd1 N4 101.85(7) . . ?
Cl1 Cd1 N4 93.75(8) . . ?
N6 Cd2 N5 78.01(9) . . ?
N6 Cd2 Cl3 137.41(8) . . ?
N5 Cd2 Cl3 99.11(8) . . ?
N6 Cd2 N8 69.20(10) . . ?
N5 Cd2 N8 142.57(9) . . ?
Cl3 Cd2 N8 93.27(9) . . ?
N6 Cd2 Cl4 108.09(8) . . ?
N5 Cd2 Cl4 99.93(8) . . ?
Cl3 Cd2 Cl4 114.19(4) . . ?
N8 Cd2 Cl4 106.89(9) . . ?
C1 N1 C5 117.4(3) . . ?
C1 N1 Cd1 113.5(2) . . ?
C5 N1 Cd1 128.4(2) . . ?
C13 N2 C7 110.5(3) . . ?
C13 N2 Cd1 120.2(2) . . ?
C7 N2 Cd1 129.3(2) . . ?
C12 N3 C13 131.6(3) . . ?
C12 N3 C8 119.9(3) . . ?
C13 N3 C8 108.5(3) . . ?
C18 N4 C14 118.4(3) . . ?
C18 N4 Cd1 123.1(3) . . ?
C14 N4 Cd1 116.1(2) . . ?
C19 N5 C23 119.0(3) . . ?
C19 N5 Cd2 111.8(2) . . ?
C23 N5 Cd2 129.2(2) . . ?
C31 N6 C25 109.0(3) . . ?
C31 N6 Cd2 119.6(2) . . ?
C25 N6 Cd2 131.1(2) . . ?
C30 N7 C31 131.7(3) . . ?
C30 N7 C26 120.8(3) . . ?
C31 N7 C26 107.3(3) . . ?
C36 N8 C32 120.4(3) . . ?
C36 N8 Cd2 122.4(3) . . ?
C32 N8 Cd2 117.0(2) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 117.6(3) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 C6 120.1(2) . . ?
C4 C5 C6 118.9(3) . . ?
C7 C6 C5 116.8(3) . . ?
C7 C6 C24 106.8(2) . . ?
C5 C6 C24 109.2(3) . . ?
C7 C6 H6 107.9 . . ?
C5 C6 H6 107.9 . . ?
C24 C6 H6 107.9 . . ?
N2 C7 C8 108.1(3) . . ?
N2 C7 C6 124.1(3) . . ?
C8 C7 C6 127.1(3) . . ?
N2 C7 H7 92.7 . . ?
C8 C7 H7 92.7 . . ?
C6 C7 H7 92.7 . . ?
C7 C8 N3 104.7(3) . . ?
C7 C8 C9 134.6(3) . . ?
N3 C8 C9 120.7(3) . . ?
C10 C9 C8 116.3(3) . . ?
C10 C9 H9 121.9 . . ?
C8 C9 H9 121.9 . . ?
C9 C10 C11 122.0(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 N3 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
N3 C12 H12 120.2 . . ?
N2 C13 N3 108.0(3) . . ?
N2 C13 C14 121.4(3) . . ?
N3 C13 C14 130.6(3) . . ?
N4 C14 C15 122.0(3) . . ?
N4 C14 C13 111.6(3) . . ?
C15 C14 C13 126.2(4) . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 117.4(4) . . ?
C16 C17 H17 121.3 . . ?
C18 C17 H17 121.3 . . ?
N4 C18 C17 123.1(4) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N5 C19 C20 122.6(4) . . ?
N5 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 117.3(4) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
N5 C23 C22 120.8(3) . . ?
N5 C23 C24 118.7(3) . . ?
C22 C23 C24 120.3(3) . . ?
C25 C24 C23 117.1(3) . . ?
C25 C24 C6 109.1(3) . . ?
C23 C24 C6 108.2(2) . . ?
C25 C24 H24 107.3 . . ?
C23 C24 H24 107.3 . . ?
C6 C24 H24 107.3 . . ?
N6 C25 C26 108.8(3) . . ?
N6 C25 C24 121.2(3) . . ?
C26 C25 C24 129.1(3) . . ?
C25 C26 N7 106.3(3) . . ?
C25 C26 C27 134.0(3) . . ?
N7 C26 C27 119.5(3) . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 123.0(4) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C29 C30 N7 118.2(4) . . ?
C29 C30 H30 120.9 . . ?
N7 C30 H30 120.9 . . ?
N6 C31 N7 108.5(3) . . ?
N6 C31 C32 120.2(3) . . ?
N7 C31 C32 131.2(3) . . ?
N8 C32 C33 121.1(3) . . ?
N8 C32 C31 113.7(3) . . ?
C33 C32 C31 125.2(3) . . ?
C32 C33 C34 116.7(4) . . ?
C32 C33 H33 121.6 . . ?
C34 C33 H33 121.6 . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
N8 C36 C35 122.2(4) . . ?
N8 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C37 O1 H1A 109.5 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
N2 Cd1 N1 C1 161.0(3) . . . . ?
Cl2 Cd1 N1 C1 -97.7(3) . . . . ?
Cl1 Cd1 N1 C1 22.4(3) . . . . ?
N4 Cd1 N1 C1 130.5(3) . . . . ?
N2 Cd1 N1 C5 -8.9(3) . . . . ?
Cl2 Cd1 N1 C5 92.5(3) . . . . ?
Cl1 Cd1 N1 C5 -147.5(3) . . . . ?
N4 Cd1 N1 C5 -39.3(4) . . . . ?
N1 Cd1 N2 C13 -165.8(3) . . . . ?
Cl2 Cd1 N2 C13 93.2(2) . . . . ?
Cl1 Cd1 N2 C13 -73.7(3) . . . . ?
N4 Cd1 N2 C13 -4.6(2) . . . . ?
N1 Cd1 N2 C7 12.1(3) . . . . ?
Cl2 Cd1 N2 C7 -88.9(3) . . . . ?
Cl1 Cd1 N2 C7 104.2(3) . . . . ?
N4 Cd1 N2 C7 173.4(3) . . . . ?
N2 Cd1 N4 C18 174.8(3) . . . . ?
N1 Cd1 N4 C18 -152.5(3) . . . . ?
Cl2 Cd1 N4 C18 75.5(3) . . . . ?
Cl1 Cd1 N4 C18 -43.0(3) . . . . ?
N2 Cd1 N4 C14 12.9(2) . . . . ?
N1 Cd1 N4 C14 45.6(3) . . . . ?
Cl2 Cd1 N4 C14 -86.4(2) . . . . ?
Cl1 Cd1 N4 C14 155.1(2) . . . . ?
N6 Cd2 N5 C19 159.3(3) . . . . ?
Cl3 Cd2 N5 C19 22.6(3) . . . . ?
N8 Cd2 N5 C19 130.3(3) . . . . ?
Cl4 Cd2 N5 C19 -94.1(3) . . . . ?
N6 Cd2 N5 C23 -19.7(3) . . . . ?
Cl3 Cd2 N5 C23 -156.4(3) . . . . ?
N8 Cd2 N5 C23 -48.7(4) . . . . ?
Cl4 Cd2 N5 C23 86.8(3) . . . . ?
N5 Cd2 N6 C31 -163.3(3) . . . . ?
Cl3 Cd2 N6 C31 -72.8(3) . . . . ?
N8 Cd2 N6 C31 -1.7(3) . . . . ?
Cl4 Cd2 N6 C31 100.0(3) . . . . ?
N5 Cd2 N6 C25 22.3(3) . . . . ?
Cl3 Cd2 N6 C25 112.8(3) . . . . ?
N8 Cd2 N6 C25 -176.0(3) . . . . ?
Cl4 Cd2 N6 C25 -74.3(3) . . . . ?
N6 Cd2 N8 C36 -176.0(4) . . . . ?
N5 Cd2 N8 C36 -145.5(3) . . . . ?
Cl3 Cd2 N8 C36 -35.9(3) . . . . ?
Cl4 Cd2 N8 C36 80.6(3) . . . . ?
N6 Cd2 N8 C32 -1.3(3) . . . . ?
N5 Cd2 N8 C32 29.2(4) . . . . ?
Cl3 Cd2 N8 C32 138.8(3) . . . . ?
Cl4 Cd2 N8 C32 -104.7(3) . . . . ?
C5 N1 C1 C2 0.1(6) . . . . ?
Cd1 N1 C1 C2 -171.0(4) . . . . ?
N1 C1 C2 C3 3.2(7) . . . . ?
C1 C2 C3 C4 -4.4(7) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C1 N1 C5 C4 -2.1(5) . . . . ?
Cd1 N1 C5 C4 167.5(3) . . . . ?
C1 N1 C5 C6 171.1(3) . . . . ?
Cd1 N1 C5 C6 -19.4(5) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C3 C4 C5 C6 -172.5(4) . . . . ?
N1 C5 C6 C7 52.1(4) . . . . ?
C4 C5 C6 C7 -134.7(3) . . . . ?
N1 C5 C6 C24 -69.1(4) . . . . ?
C4 C5 C6 C24 104.1(3) . . . . ?
C13 N2 C7 C8 2.6(4) . . . . ?
Cd1 N2 C7 C8 -175.4(2) . . . . ?
C13 N2 C7 C6 -168.5(3) . . . . ?
Cd1 N2 C7 C6 13.4(4) . . . . ?
C5 C6 C7 N2 -50.4(4) . . . . ?
C24 C6 C7 N2 72.0(4) . . . . ?
C5 C6 C7 C8 140.1(3) . . . . ?
C24 C6 C7 C8 -97.5(3) . . . . ?
N2 C7 C8 N3 -1.9(3) . . . . ?
C6 C7 C8 N3 168.9(3) . . . . ?
N2 C7 C8 C9 -180.0(3) . . . . ?
C6 C7 C8 C9 -9.1(6) . . . . ?
C12 N3 C8 C7 -178.4(3) . . . . ?
C13 N3 C8 C7 0.6(3) . . . . ?
C12 N3 C8 C9 0.0(5) . . . . ?
C13 N3 C8 C9 179.0(3) . . . . ?
C7 C8 C9 C10 175.8(4) . . . . ?
N3 C8 C9 C10 -2.1(5) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 N3 -3.3(6) . . . . ?
C13 N3 C12 C11 -176.0(4) . . . . ?
C8 N3 C12 C11 2.7(5) . . . . ?
C7 N2 C13 N3 -2.3(4) . . . . ?
Cd1 N2 C13 N3 176.02(19) . . . . ?
C7 N2 C13 C14 178.0(3) . . . . ?
Cd1 N2 C13 C14 -3.8(4) . . . . ?
C12 N3 C13 N2 179.8(3) . . . . ?
C8 N3 C13 N2 1.0(4) . . . . ?
C12 N3 C13 C14 -0.5(6) . . . . ?
C8 N3 C13 C14 -179.2(3) . . . . ?
C18 N4 C14 C15 -6.0(6) . . . . ?
Cd1 N4 C14 C15 156.8(3) . . . . ?
C18 N4 C14 C13 178.8(3) . . . . ?
Cd1 N4 C14 C13 -18.4(4) . . . . ?
N2 C13 C14 N4 15.3(5) . . . . ?
N3 C13 C14 N4 -164.4(3) . . . . ?
N2 C13 C14 C15 -159.6(4) . . . . ?
N3 C13 C14 C15 20.6(6) . . . . ?
N4 C14 C15 C16 4.9(6) . . . . ?
C13 C14 C15 C16 179.4(4) . . . . ?
C14 C15 C16 C17 -1.6(6) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C14 N4 C18 C17 4.0(6) . . . . ?
Cd1 N4 C18 C17 -157.5(3) . . . . ?
C16 C17 C18 N4 -0.9(6) . . . . ?
C23 N5 C19 C20 -0.2(6) . . . . ?
Cd2 N5 C19 C20 -179.4(4) . . . . ?
N5 C19 C20 C21 3.2(7) . . . . ?
C19 C20 C21 C22 -1.9(7) . . . . ?
C20 C21 C22 C23 -2.3(7) . . . . ?
C19 N5 C23 C22 -4.1(5) . . . . ?
Cd2 N5 C23 C22 174.9(3) . . . . ?
C19 N5 C23 C24 170.4(3) . . . . ?
Cd2 N5 C23 C24 -10.6(5) . . . . ?
C21 C22 C23 N5 5.4(6) . . . . ?
C21 C22 C23 C24 -169.0(4) . . . . ?
N5 C23 C24 C25 52.5(4) . . . . ?
C22 C23 C24 C25 -133.0(3) . . . . ?
N5 C23 C24 C6 -71.3(4) . . . . ?
C22 C23 C24 C6 103.2(3) . . . . ?
C7 C6 C24 C25 56.7(3) . . . . ?
C5 C6 C24 C25 -176.2(2) . . . . ?
C7 C6 C24 C23 -174.9(3) . . . . ?
C5 C6 C24 C23 -47.8(3) . . . . ?
C31 N6 C25 C26 1.0(4) . . . . ?
Cd2 N6 C25 C26 175.8(2) . . . . ?
C31 N6 C25 C24 -169.1(3) . . . . ?
Cd2 N6 C25 C24 5.7(5) . . . . ?
C23 C24 C25 N6 -51.5(4) . . . . ?
C6 C24 C25 N6 71.8(4) . . . . ?
C23 C24 C25 C26 140.6(4) . . . . ?
C6 C24 C25 C26 -96.1(4) . . . . ?
N6 C25 C26 N7 -1.2(4) . . . . ?
C24 C25 C26 N7 167.8(3) . . . . ?
N6 C25 C26 C27 -177.9(4) . . . . ?
C24 C25 C26 C27 -8.8(7) . . . . ?
C30 N7 C26 C25 -175.6(3) . . . . ?
C31 N7 C26 C25 1.0(4) . . . . ?
C30 N7 C26 C27 1.6(5) . . . . ?
C31 N7 C26 C27 178.3(3) . . . . ?
C25 C26 C27 C28 174.2(4) . . . . ?
N7 C26 C27 C28 -2.1(5) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C27 C28 C29 C30 2.0(7) . . . . ?
C28 C29 C30 N7 -2.5(7) . . . . ?
C31 N7 C30 C29 -175.0(4) . . . . ?
C26 N7 C30 C29 0.7(6) . . . . ?
C25 N6 C31 N7 -0.3(4) . . . . ?
Cd2 N6 C31 N7 -175.8(2) . . . . ?
C25 N6 C31 C32 179.9(3) . . . . ?
Cd2 N6 C31 C32 4.4(5) . . . . ?
C30 N7 C31 N6 175.7(4) . . . . ?
C26 N7 C31 N6 -0.4(4) . . . . ?
C30 N7 C31 C32 -4.6(7) . . . . ?
C26 N7 C31 C32 179.3(4) . . . . ?
C36 N8 C32 C33 -2.4(7) . . . . ?
Cd2 N8 C32 C33 -177.2(3) . . . . ?
C36 N8 C32 C31 178.5(4) . . . . ?
Cd2 N8 C32 C31 3.6(5) . . . . ?
N6 C31 C32 N8 -5.3(6) . . . . ?
N7 C31 C32 N8 175.0(4) . . . . ?
N6 C31 C32 C33 175.6(4) . . . . ?
N7 C31 C32 C33 -4.1(7) . . . . ?
N8 C32 C33 C34 0.8(7) . . . . ?
C31 C32 C33 C34 179.8(4) . . . . ?
C32 C33 C34 C35 -1.7(7) . . . . ?
C33 C34 C35 C36 4.2(8) . . . . ?
C32 N8 C36 C35 5.0(7) . . . . ?
Cd2 N8 C36 C35 179.6(4) . . . . ?
C34 C35 C36 N8 -5.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_o
_database_code_depnum_ccdc_archive 'CCDC 1022103'
_audit_update_record             
;
2014-10-18 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H26 Cd2 Cl4 N8'
_chemical_formula_weight         937.25

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.617(15)
_cell_length_b                   9.698(16)
_cell_length_c                   10.175(16)
_cell_angle_alpha                89.54(3)
_cell_angle_beta                 79.24(2)
_cell_angle_gamma                86.21(3)
_cell_volume                     930(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1180
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      23.38

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             462
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7578
_exptl_absorpt_correction_T_max  0.8916
_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            4717
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.20
_reflns_number_total             3295
_reflns_number_gt                2342
_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)+(0.0794P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0038(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3295
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.23100(5) 0.74275(4) 0.77125(5) 0.0481(3) Uani 1 1 d . . .
Cl1 Cl 0.0471(2) 0.79401(18) 0.63310(19) 0.0619(6) Uani 1 1 d . . .
Cl2 Cl 0.3230(3) 0.49723(17) 0.7537(2) 0.0741(7) Uani 1 1 d . . .
N1 N 0.4597(6) 0.8183(5) 0.6550(6) 0.0549(16) Uani 1 1 d . . .
N2 N 0.2728(6) 0.9552(4) 0.8539(5) 0.0417(14) Uani 1 1 d . . .
N3 N 0.1061(6) 0.7332(5) 1.0127(5) 0.0406(13) Uani 1 1 d . . .
N4 N 0.4158(6) 1.1173(5) 0.8921(6) 0.0418(13) Uani 1 1 d . . .
C1 C 0.5450(9) 0.7476(7) 0.5540(8) 0.066(2) Uani 1 1 d . . .
H1 H 0.5163 0.6641 0.5276 0.080 Uiso 1 1 calc R . .
C2 C 0.6729(9) 0.7926(8) 0.4874(8) 0.067(2) Uani 1 1 d . . .
H2 H 0.7292 0.7394 0.4196 0.080 Uiso 1 1 calc R . .
C3 C 0.7160(9) 0.9199(8) 0.5241(8) 0.067(2) Uani 1 1 d . . .
H3 H 0.8004 0.9537 0.4800 0.081 Uiso 1 1 calc R . .
C4 C 0.6279(8) 0.9961(7) 0.6300(8) 0.058(2) Uani 1 1 d . . .
H4 H 0.6544 1.0809 0.6557 0.070 Uiso 1 1 calc R . .
C5 C 0.5010(7) 0.9435(6) 0.6958(7) 0.0435(16) Uani 1 1 d . . .
C6 C 0.3992(7) 1.0078(6) 0.8108(7) 0.0426(16) Uani 1 1 d . . .
C7 C 0.5256(8) 1.2047(6) 0.8935(8) 0.054(2) Uani 1 1 d . . .
H7 H 0.6075 1.1963 0.8283 0.065 Uiso 1 1 calc R . .
C8 C 0.5106(8) 1.3048(6) 0.9941(8) 0.059(2) Uani 1 1 d . . .
H8 H 0.5836 1.3629 0.9951 0.071 Uiso 1 1 calc R . .
C9 C 0.3860(9) 1.3202(6) 1.0955(8) 0.056(2) Uani 1 1 d . . .
H9 H 0.3784 1.3882 1.1609 0.067 Uiso 1 1 calc R . .
C10 C 0.2771(8) 1.2349(6) 1.0966(7) 0.0515(19) Uani 1 1 d . . .
H10 H 0.1964 1.2438 1.1631 0.062 Uiso 1 1 calc R . .
C11 C 0.2895(7) 1.1313(5) 0.9935(6) 0.0391(15) Uani 1 1 d . . .
C12 C 0.2045(7) 1.0274(5) 0.9646(6) 0.0385(15) Uani 1 1 d . . .
C13 C 0.0603(6) 0.9903(5) 1.0425(6) 0.0372(15) Uani 1 1 d . . .
H13 H 0.0351 1.0540 1.1188 0.045 Uiso 1 1 calc R . .
C14 C 0.0682(7) 0.8420(6) 1.0998(6) 0.0400(16) Uani 1 1 d . . .
C15 C 0.0390(8) 0.8210(6) 1.2384(7) 0.054(2) Uani 1 1 d . . .
H15 H 0.0181 0.8966 1.2959 0.065 Uiso 1 1 calc R . .
C16 C 0.0409(9) 0.6864(7) 1.2915(8) 0.064(2) Uani 1 1 d . . .
H16 H 0.0216 0.6716 1.3834 0.077 Uiso 1 1 calc R . .
C17 C 0.0729(9) 0.5753(7) 1.2009(8) 0.064(2) Uani 1 1 d . . .
H17 H 0.0704 0.4847 1.2313 0.077 Uiso 1 1 calc R . .
C18 C 0.1085(8) 0.6030(6) 1.0640(7) 0.0499(19) Uani 1 1 d . . .
H18 H 0.1351 0.5290 1.0051 0.060 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 N2 2.319(5) . ?
Cd1 N1 2.450(7) . ?
Cd1 Cl1 2.480(4) . ?
Cd1 Cl2 2.481(4) . ?
Cd1 N3 2.529(6) . ?
N1 C1 1.350(8) . ?
N1 C5 1.392(8) . ?
N2 C6 1.346(8) . ?
N2 C12 1.366(7) . ?
N3 C18 1.363(8) . ?
N3 C14 1.370(7) . ?
N4 C6 1.386(8) . ?
N4 C7 1.399(9) . ?
N4 C11 1.439(8) . ?
C1 C2 1.384(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.404(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.490(9) . ?
C7 C8 1.398(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.428(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.441(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(8) . ?
C12 C13 1.527(8) . ?
C13 C14 1.550(8) . ?
C13 C13 1.572(13) 2_577 ?
C13 H13 0.9800 . ?
C14 C15 1.401(10) . ?
C15 C16 1.409(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.404(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(11) . ?
C17 H17 0.9300 . ?
C18 H18 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
N2 Cd1 N1 69.81(18) . . ?
N2 Cd1 Cl1 105.10(17) . . ?
N1 Cd1 Cl1 110.0(2) . . ?
N2 Cd1 Cl2 142.06(18) . . ?
N1 Cd1 Cl2 91.30(15) . . ?
Cl1 Cd1 Cl2 112.33(8) . . ?
N2 Cd1 N3 77.58(17) . . ?
N1 Cd1 N3 135.22(19) . . ?
Cl1 Cd1 N3 107.52(18) . . ?
Cl2 Cd1 N3 96.38(12) . . ?
C1 N1 C5 119.0(6) . . ?
C1 N1 Cd1 124.1(5) . . ?
C5 N1 Cd1 116.9(4) . . ?
C6 N2 C12 108.7(5) . . ?
C6 N2 Cd1 118.8(4) . . ?
C12 N2 Cd1 130.5(4) . . ?
C18 N3 C14 118.2(6) . . ?
C18 N3 Cd1 112.9(4) . . ?
C14 N3 Cd1 127.1(4) . . ?
C6 N4 C7 133.4(6) . . ?
C6 N4 C11 106.7(5) . . ?
C7 N4 C11 119.9(5) . . ?
N1 C1 C2 123.6(7) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.8(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 120.0(6) . . ?
N1 C5 C6 113.2(6) . . ?
C4 C5 C6 126.8(6) . . ?
N2 C6 N4 110.0(5) . . ?
N2 C6 C5 120.6(5) . . ?
N4 C6 C5 129.3(6) . . ?
C8 C7 N4 119.2(6) . . ?
C8 C7 H7 120.4 . . ?
N4 C7 H7 120.4 . . ?
C7 C8 C9 121.7(7) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.3(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 N4 105.1(5) . . ?
C12 C11 C10 135.1(6) . . ?
N4 C11 C10 119.8(6) . . ?
N2 C12 C11 109.5(5) . . ?
N2 C12 C13 122.3(5) . . ?
C11 C12 C13 128.1(5) . . ?
C12 C13 C14 111.1(5) . . ?
C12 C13 C13 112.5(6) . 2_577 ?
C14 C13 C13 111.2(5) . 2_577 ?
C12 C13 H13 107.2 . . ?
C14 C13 H13 107.2 . . ?
C13 C13 H13 107.2 2_577 . ?
N3 C14 C15 121.0(6) . . ?
N3 C14 C13 118.8(5) . . ?
C15 C14 C13 120.2(5) . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 117.6(7) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C18 C17 C16 119.0(6) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N3 C18 C17 123.2(6) . . ?
N3 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 N1 C1 -177.5(7) . . . . ?
Cl1 Cd1 N1 C1 -78.2(7) . . . . ?
Cl2 Cd1 N1 C1 36.1(6) . . . . ?
N3 Cd1 N1 C1 136.5(6) . . . . ?
N2 Cd1 N1 C5 1.2(5) . . . . ?
Cl1 Cd1 N1 C5 100.6(5) . . . . ?
Cl2 Cd1 N1 C5 -145.1(5) . . . . ?
N3 Cd1 N1 C5 -44.7(6) . . . . ?
N1 Cd1 N2 C6 -6.0(5) . . . . ?
Cl1 Cd1 N2 C6 -112.1(5) . . . . ?
Cl2 Cd1 N2 C6 58.4(6) . . . . ?
N3 Cd1 N2 C6 142.8(5) . . . . ?
N1 Cd1 N2 C12 -168.3(7) . . . . ?
Cl1 Cd1 N2 C12 85.5(6) . . . . ?
Cl2 Cd1 N2 C12 -103.9(6) . . . . ?
N3 Cd1 N2 C12 -19.5(6) . . . . ?
N2 Cd1 N3 C18 -147.8(5) . . . . ?
N1 Cd1 N3 C18 -104.1(5) . . . . ?
Cl1 Cd1 N3 C18 110.1(5) . . . . ?
Cl2 Cd1 N3 C18 -5.8(5) . . . . ?
N2 Cd1 N3 C14 16.6(5) . . . . ?
N1 Cd1 N3 C14 60.2(6) . . . . ?
Cl1 Cd1 N3 C14 -85.6(5) . . . . ?
Cl2 Cd1 N3 C14 158.6(5) . . . . ?
C5 N1 C1 C2 0.0(13) . . . . ?
Cd1 N1 C1 C2 178.8(7) . . . . ?
N1 C1 C2 C3 -1.4(14) . . . . ?
C1 C2 C3 C4 1.3(13) . . . . ?
C2 C3 C4 C5 0.2(13) . . . . ?
C1 N1 C5 C4 1.5(11) . . . . ?
Cd1 N1 C5 C4 -177.3(5) . . . . ?
C1 N1 C5 C6 -178.2(7) . . . . ?
Cd1 N1 C5 C6 3.0(8) . . . . ?
C3 C4 C5 N1 -1.6(12) . . . . ?
C3 C4 C5 C6 178.0(7) . . . . ?
C12 N2 C6 N4 -0.7(8) . . . . ?
Cd1 N2 C6 N4 -166.6(4) . . . . ?
C12 N2 C6 C5 176.2(6) . . . . ?
Cd1 N2 C6 C5 10.3(9) . . . . ?
C7 N4 C6 N2 178.7(7) . . . . ?
C11 N4 C6 N2 0.6(8) . . . . ?
C7 N4 C6 C5 2.1(13) . . . . ?
C11 N4 C6 C5 -176.0(7) . . . . ?
N1 C5 C6 N2 -8.7(10) . . . . ?
C4 C5 C6 N2 171.7(7) . . . . ?
N1 C5 C6 N4 167.6(7) . . . . ?
C4 C5 C6 N4 -12.1(12) . . . . ?
C6 N4 C7 C8 -177.8(7) . . . . ?
C11 N4 C7 C8 0.0(10) . . . . ?
N4 C7 C8 C9 -0.1(12) . . . . ?
C7 C8 C9 C10 0.5(12) . . . . ?
C8 C9 C10 C11 -0.9(12) . . . . ?
C6 N4 C11 C12 -0.3(7) . . . . ?
C7 N4 C11 C12 -178.6(6) . . . . ?
C6 N4 C11 C10 178.0(6) . . . . ?
C7 N4 C11 C10 -0.4(10) . . . . ?
C9 C10 C11 C12 178.4(8) . . . . ?
C9 C10 C11 N4 0.8(10) . . . . ?
C6 N2 C12 C11 0.5(8) . . . . ?
Cd1 N2 C12 C11 164.2(5) . . . . ?
C6 N2 C12 C13 -177.3(6) . . . . ?
Cd1 N2 C12 C13 -13.6(10) . . . . ?
N4 C11 C12 N2 -0.2(8) . . . . ?
C10 C11 C12 N2 -178.0(7) . . . . ?
N4 C11 C12 C13 177.5(6) . . . . ?
C10 C11 C12 C13 -0.3(13) . . . . ?
N2 C12 C13 C14 61.0(8) . . . . ?
C11 C12 C13 C14 -116.4(7) . . . . ?
N2 C12 C13 C13 -64.4(8) . . . 2_577 ?
C11 C12 C13 C13 118.2(8) . . . 2_577 ?
C18 N3 C14 C15 2.9(10) . . . . ?
Cd1 N3 C14 C15 -160.7(5) . . . . ?
C18 N3 C14 C13 -178.0(6) . . . . ?
Cd1 N3 C14 C13 18.4(8) . . . . ?
C12 C13 C14 N3 -61.2(7) . . . . ?
C13 C13 C14 N3 65.0(8) 2_577 . . . ?
C12 C13 C14 C15 117.9(7) . . . . ?
C13 C13 C14 C15 -116.0(7) 2_577 . . . ?
N3 C14 C15 C16 -3.2(11) . . . . ?
C13 C14 C15 C16 177.7(7) . . . . ?
C14 C15 C16 C17 0.0(12) . . . . ?
C15 C16 C17 C18 3.4(12) . . . . ?
C14 N3 C18 C17 0.6(11) . . . . ?
Cd1 N3 C18 C17 166.5(6) . . . . ?
C16 C17 C18 N3 -3.9(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.139
####################################################################### 
# 
# 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_CCDC1022104
_database_code_depnum_ccdc_archive 'CCDC 1022104'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 Cd2 Cl4 N6 O2'
_chemical_formula_weight         825.16

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

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

_cell_length_a                   7.3515(10)
_cell_length_b                   9.4349(12)
_cell_length_c                   12.6530(16)
_cell_angle_alpha                100.021(2)
_cell_angle_beta                 102.220(2)
_cell_angle_gamma                112.091(2)
_cell_volume                     762.96(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1461
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      24.47

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_T_max  0.8149
_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            3725
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         24.47
_reflns_number_total             2499
_reflns_number_gt                2118
_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)+(0.0624P)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         2499
_refine_ls_number_parameters     188
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.008
_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 0.55219(2) 0.637708(19) 0.268459(13) 0.04083(6) Uani 1 1 d . . .
Cl1 Cl 0.82596(10) 0.54531(8) 0.28502(6) 0.0584(2) Uani 1 1 d . . .
Cl2 Cl 0.61129(12) 0.85176(8) 0.17820(6) 0.0618(2) Uani 1 1 d . . .
O1 O 0.5252(11) 0.8020(6) 0.9006(3) 0.289(4) Uani 1 1 d D . .
H1A H 0.577(3) 0.8709(10) 0.8669(6) 0.433 Uiso 1 1 d D . .
H1B H 0.584(4) 0.830(3) 0.9715(5) 0.433 Uiso 1 1 d D . .
N1 N 0.6239(3) 0.7918(2) 0.45484(15) 0.0367(6) Uani 1 1 d . . .
N2 N 0.3412(3) 0.4855(2) 0.35955(14) 0.0329(5) Uani 1 1 d . . .
H2A H 0.2888 0.5581 0.3620 0.039 Uiso 1 1 d R . .
N3 N 0.2458(3) 0.4427(2) 0.13809(16) 0.0449(7) Uani 1 1 d . . .
C5 C 0.5300(3) 0.7169(2) 0.52270(18) 0.0347(7) Uani 1 1 d . . .
C4 C 0.5382(4) 0.8010(3) 0.6258(2) 0.0429(8) Uani 1 1 d . . .
H4 H 0.4682 0.7476 0.6704 0.051 Uiso 1 1 calc R . .
C3 C 0.6496(4) 0.9636(3) 0.6624(2) 0.0520(9) Uani 1 1 d . . .
H3 H 0.6567 1.0210 0.7320 0.062 Uiso 1 1 calc R . .
C1 C 0.7332(4) 0.9523(3) 0.4917(2) 0.0448(8) Uani 1 1 d . . .
H1 H 0.7985 1.0044 0.4450 0.054 Uiso 1 1 calc R . .
C2 C 0.7516(4) 1.0407(3) 0.5940(2) 0.0554(9) Uani 1 1 d . . .
H2 H 0.8308 1.1504 0.6175 0.066 Uiso 1 1 calc R . .
C6 C 0.4215(3) 0.5362(2) 0.48230(18) 0.0343(7) Uani 1 1 d . . .
H6 H 0.3083 0.4971 0.5146 0.041 Uiso 1 1 calc R . .
C7 C 0.1656(3) 0.3717(3) 0.30324(19) 0.0354(7) Uani 1 1 d . . .
C9 C 0.1131(3) 0.3372(3) 0.17747(19) 0.0372(7) Uani 1 1 d . . .
C8 C 0.0125(4) 0.2679(3) 0.3500(2) 0.0472(8) Uani 1 1 d . . .
H8A H 0.0621 0.3039 0.4308 0.071 Uiso 1 1 calc R . .
H8B H -0.0062 0.1599 0.3251 0.071 Uiso 1 1 calc R . .
H8C H -0.1166 0.2733 0.3242 0.071 Uiso 1 1 calc R . .
C10 C -0.0583(4) 0.2080(3) 0.1070(2) 0.0573(10) Uani 1 1 d . . .
H10 H -0.1476 0.1375 0.1359 0.069 Uiso 1 1 calc R . .
C11 C -0.0979(5) 0.1828(4) -0.0097(2) 0.0752(13) Uani 1 1 d . . .
H11 H -0.2117 0.0939 -0.0594 0.090 Uiso 1 1 calc R . .
C12 C 0.0341(5) 0.2915(4) -0.0492(2) 0.0732(13) Uani 1 1 d . . .
H12 H 0.0098 0.2794 -0.1262 0.088 Uiso 1 1 calc R . .
C13 C 0.2021(4) 0.4180(4) 0.0270(2) 0.0618(10) Uani 1 1 d . . .
H13 H 0.2913 0.4912 -0.0003 0.074 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.3310(16) . ?
Cd1 N2 2.3356(19) . ?
Cd1 N1 2.3785(19) . ?
Cd1 Cl2 2.4340(8) . ?
Cd1 Cl1 2.4615(9) . ?
O1 H1A 0.853(8) . ?
O1 H1B 0.853(7) . ?
N1 C5 1.345(3) . ?
N1 C1 1.355(3) . ?
N2 C7 1.276(2) . ?
N2 C6 1.460(3) . ?
N2 H2A 0.9032 . ?
N3 C13 1.331(3) . ?
N3 C9 1.356(3) . ?
C5 C4 1.380(3) . ?
C5 C6 1.518(3) . ?
C4 C3 1.373(3) . ?
C4 H4 0.9300 . ?
C3 C2 1.387(4) . ?
C3 H3 0.9300 . ?
C1 C2 1.362(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C6 C6 1.574(5) 2_666 ?
C6 H6 0.9800 . ?
C7 C8 1.494(3) . ?
C7 C9 1.501(3) . ?
C7 H2A 1.5898 . ?
C9 C10 1.364(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C11 1.401(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N2 69.46(7) . . ?
N3 Cd1 N1 131.53(7) . . ?
N2 Cd1 N1 70.13(6) . . ?
N3 Cd1 Cl2 99.93(6) . . ?
N2 Cd1 Cl2 144.88(6) . . ?
N1 Cd1 Cl2 97.89(5) . . ?
N3 Cd1 Cl1 110.41(6) . . ?
N2 Cd1 Cl1 102.50(6) . . ?
N1 Cd1 Cl1 103.46(5) . . ?
Cl2 Cd1 Cl1 112.48(3) . . ?
H1A O1 H1B 114.7(16) . . ?
C5 N1 C1 118.3(2) . . ?
C5 N1 Cd1 117.39(12) . . ?
C1 N1 Cd1 123.80(17) . . ?
C7 N2 C6 124.3(2) . . ?
C7 N2 Cd1 120.60(16) . . ?
C6 N2 Cd1 115.05(12) . . ?
C7 N2 H2A 92.1 . . ?
C6 N2 H2A 89.9 . . ?
Cd1 N2 H2A 85.0 . . ?
C13 N3 C9 117.76(19) . . ?
C13 N3 Cd1 124.38(17) . . ?
C9 N3 Cd1 117.49(14) . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 116.9(2) . . ?
C4 C5 C6 121.9(2) . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
N2 C6 C5 109.20(19) . . ?
N2 C6 C6 107.9(2) . 2_666 ?
C5 C6 C6 110.12(19) . 2_666 ?
N2 C6 H6 109.9 . . ?
C5 C6 H6 109.9 . . ?
C6 C6 H6 109.9 2_666 . ?
N2 C7 C8 126.5(2) . . ?
N2 C7 C9 115.9(2) . . ?
C8 C7 C9 117.56(16) . . ?
N2 C7 H2A 34.6 . . ?
C8 C7 H2A 120.7 . . ?
C9 C7 H2A 110.7 . . ?
N3 C9 C10 122.0(2) . . ?
N3 C9 C7 115.99(16) . . ?
C10 C9 C7 122.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
N3 C13 C12 123.9(3) . . ?
N3 C13 H13 118.1 . . ?
C12 C13 H13 118.1 . . ?

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
N3 Cd1 N1 C5 41.5(2) . . . . ?
N2 Cd1 N1 C5 6.44(17) . . . . ?
Cl2 Cd1 N1 C5 152.33(17) . . . . ?
Cl1 Cd1 N1 C5 -92.20(17) . . . . ?
N3 Cd1 N1 C1 -130.4(2) . . . . ?
N2 Cd1 N1 C1 -165.5(2) . . . . ?
Cl2 Cd1 N1 C1 -19.6(2) . . . . ?
Cl1 Cd1 N1 C1 95.9(2) . . . . ?
N3 Cd1 N2 C7 0.1(2) . . . . ?
N1 Cd1 N2 C7 152.7(2) . . . . ?
Cl2 Cd1 N2 C7 77.8(2) . . . . ?
Cl1 Cd1 N2 C7 -107.3(2) . . . . ?
N3 Cd1 N2 C6 -176.99(19) . . . . ?
N1 Cd1 N2 C6 -24.34(16) . . . . ?
Cl2 Cd1 N2 C6 -99.27(17) . . . . ?
Cl1 Cd1 N2 C6 75.65(17) . . . . ?
N2 Cd1 N3 C13 -177.4(3) . . . . ?
N1 Cd1 N3 C13 147.4(2) . . . . ?
Cl2 Cd1 N3 C13 37.4(3) . . . . ?
Cl1 Cd1 N3 C13 -81.2(3) . . . . ?
N2 Cd1 N3 C9 -4.55(19) . . . . ?
N1 Cd1 N3 C9 -39.8(2) . . . . ?
Cl2 Cd1 N3 C9 -149.75(19) . . . . ?
Cl1 Cd1 N3 C9 91.6(2) . . . . ?
C1 N1 C5 C4 2.1(4) . . . . ?
Cd1 N1 C5 C4 -170.26(19) . . . . ?
C1 N1 C5 C6 -175.8(2) . . . . ?
Cd1 N1 C5 C6 11.8(3) . . . . ?
N1 C5 C4 C3 -2.3(4) . . . . ?
C6 C5 C4 C3 175.6(2) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C5 N1 C1 C2 -0.1(4) . . . . ?
Cd1 N1 C1 C2 171.8(2) . . . . ?
N1 C1 C2 C3 -1.7(4) . . . . ?
C4 C3 C2 C1 1.5(4) . . . . ?
C7 N2 C6 C5 -139.4(2) . . . . ?
Cd1 N2 C6 C5 37.5(2) . . . . ?
C7 N2 C6 C6 100.9(3) . . . 2_666 ?
Cd1 N2 C6 C6 -82.2(2) . . . 2_666 ?
N1 C5 C6 N2 -32.1(3) . . . . ?
C4 C5 C6 N2 149.9(2) . . . . ?
N1 C5 C6 C6 86.2(3) . . . 2_666 ?
C4 C5 C6 C6 -91.8(3) . . . 2_666 ?
C6 N2 C7 C8 -1.3(4) . . . . ?
Cd1 N2 C7 C8 -178.1(2) . . . . ?
C6 N2 C7 C9 -179.3(2) . . . . ?
Cd1 N2 C7 C9 3.9(3) . . . . ?
C13 N3 C9 C10 1.1(4) . . . . ?
Cd1 N3 C9 C10 -172.2(2) . . . . ?
C13 N3 C9 C7 -178.6(3) . . . . ?
Cd1 N3 C9 C7 8.1(3) . . . . ?
N2 C7 C9 N3 -7.9(4) . . . . ?
C8 C7 C9 N3 173.9(2) . . . . ?
N2 C7 C9 C10 172.4(3) . . . . ?
C8 C7 C9 C10 -5.8(4) . . . . ?
N3 C9 C10 C11 0.4(5) . . . . ?
C7 C9 C10 C11 -179.9(3) . . . . ?
C9 C10 C11 C12 -1.8(6) . . . . ?
C10 C11 C12 C13 1.7(6) . . . . ?
C9 N3 C13 C12 -1.2(5) . . . . ?
Cd1 N3 C13 C12 171.6(3) . . . . ?
C11 C12 C13 N3 -0.2(6) . . . . ?

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
O1 H1B Cl2 0.853(7) 2.546(9) 3.350(4) 157(3) 1_556

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        24.47
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_CCDC1022105
_database_code_depnum_ccdc_archive 'CCDC 1022105'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-03-18 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 Cd Cl N4 S'
_chemical_formula_weight         415.18

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'
S S 0.1246 0.1234 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.41(2)
_cell_length_b                   9.44(2)
_cell_length_c                   10.76(3)
_cell_angle_alpha                68.21(3)
_cell_angle_beta                 67.16(3)
_cell_angle_gamma                86.97(3)
_cell_volume                     727(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1438
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.56

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_process_details   'pale yellow'

_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            3496
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.25
_reflns_number_total             2478
_reflns_number_gt                1699
_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)+(0.0980P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2478
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.2253
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.27740(13) 0.39172(12) 0.11105(12) 0.0535(5) Uani 1 1 d . . .
Cl1 Cl 0.4082(5) 0.6613(4) 0.0309(5) 0.0625(10) Uani 1 1 d . . .
S1 S -0.0424(5) 0.4612(5) 0.2751(5) 0.0589(10) Uani 1 1 d . . .
N1 N 0.1949(15) 0.1297(15) 0.1931(15) 0.060(3) Uani 1 1 d . . .
N2 N 0.2783(13) 0.0581(12) 0.5235(13) 0.048(3) Uani 1 1 d . . .
N3 N 0.2877(13) 0.2665(12) 0.3387(13) 0.049(3) Uani 1 1 d . . .
N4 N -0.1892(17) 0.5677(18) 0.0758(17) 0.075(4) Uani 1 1 d . . .
C1 C 0.151(2) 0.0675(19) 0.1168(17) 0.062(4) Uani 1 1 d . . .
H1 H 0.1500 0.1301 0.0270 0.075 Uiso 1 1 calc R . .
C2 C 0.107(2) -0.088(2) 0.169(2) 0.073(5) Uani 1 1 d . . .
H2 H 0.0757 -0.1302 0.1150 0.087 Uiso 1 1 calc R . .
C3 C 0.111(2) -0.1779(19) 0.295(2) 0.069(5) Uani 1 1 d . . .
H3 H 0.0825 -0.2831 0.3294 0.083 Uiso 1 1 calc R . .
C4 C 0.156(2) -0.1177(16) 0.3770(18) 0.058(4) Uani 1 1 d . . .
H4 H 0.1560 -0.1814 0.4667 0.070 Uiso 1 1 calc R . .
C5 C 0.1991(16) 0.0354(17) 0.3252(17) 0.049(3) Uani 1 1 d . . .
C6 C 0.2536(16) 0.1190(14) 0.3939(15) 0.045(3) Uani 1 1 d . . .
C7 C 0.2660(18) -0.0839(16) 0.6198(18) 0.061(4) Uani 1 1 d . . .
H7 H 0.2309 -0.1677 0.6074 0.073 Uiso 1 1 calc R . .
C8 C 0.305(2) -0.104(2) 0.736(2) 0.072(5) Uani 1 1 d . . .
H8 H 0.2972 -0.2034 0.8029 0.087 Uiso 1 1 calc R . .
C9 C 0.3572(19) 0.0174(19) 0.7575(18) 0.063(4) Uani 1 1 d . . .
H9 H 0.3841 0.0007 0.8376 0.076 Uiso 1 1 calc R . .
C10 C 0.3684(19) 0.160(2) 0.6625(19) 0.063(4) Uani 1 1 d . . .
H10 H 0.4014 0.2422 0.6778 0.076 Uiso 1 1 calc R . .
C11 C 0.3310(16) 0.1870(15) 0.5387(16) 0.047(3) Uani 1 1 d . . .
C12 C 0.3340(17) 0.3107(15) 0.4245(16) 0.049(3) Uani 1 1 d . . .
C13 C 0.383(2) 0.4704(19) 0.392(2) 0.077(5) Uani 1 1 d . . .
H13A H 0.5012 0.4999 0.3224 0.116 Uiso 1 1 calc R . .
H13B H 0.3717 0.4819 0.4799 0.116 Uiso 1 1 calc R . .
H13C H 0.3084 0.5346 0.3519 0.116 Uiso 1 1 calc R . .
C14 C -0.1260(19) 0.5231(18) 0.1564(18) 0.055(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.300(16) 2_565 ?
Cd1 N3 2.325(14) . ?
Cd1 N1 2.338(14) . ?
Cd1 Cl1 2.522(7) . ?
Cd1 Cl1 2.620(7) 2_665 ?
Cd1 S1 2.786(7) . ?
Cl1 Cd1 2.620(7) 2_665 ?
S1 C14 1.602(16) . ?
N1 C1 1.330(18) . ?
N1 C5 1.38(2) . ?
N2 C7 1.335(18) . ?
N2 C6 1.391(18) . ?
N2 C11 1.402(16) . ?
N3 C6 1.292(17) . ?
N3 C12 1.328(17) . ?
N4 C14 1.129(19) . ?
N4 Cd1 2.300(16) 2_565 ?
C1 C2 1.38(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.32(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.453(18) . ?
C7 C8 1.36(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.38(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.33(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.41(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.34(2) . ?
C12 C13 1.46(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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 N3 157.3(5) 2_565 . ?
N4 Cd1 N1 88.6(5) 2_565 . ?
N3 Cd1 N1 70.7(4) . . ?
N4 Cd1 Cl1 98.1(4) 2_565 . ?
N3 Cd1 Cl1 103.6(3) . . ?
N1 Cd1 Cl1 170.9(3) . . ?
N4 Cd1 Cl1 94.5(4) 2_565 2_665 ?
N3 Cd1 Cl1 93.9(3) . 2_665 ?
N1 Cd1 Cl1 87.3(3) . 2_665 ?
Cl1 Cd1 Cl1 86.04(17) . 2_665 ?
N4 Cd1 S1 90.3(4) 2_565 . ?
N3 Cd1 S1 82.8(3) . . ?
N1 Cd1 S1 96.0(3) . . ?
Cl1 Cd1 S1 90.17(18) . . ?
Cl1 Cd1 S1 174.26(12) 2_665 . ?
Cd1 Cl1 Cd1 93.96(17) . 2_665 ?
C14 S1 Cd1 100.8(6) . . ?
C1 N1 C5 119.1(13) . . ?
C1 N1 Cd1 123.3(12) . . ?
C5 N1 Cd1 117.5(9) . . ?
C7 N2 C6 134.2(12) . . ?
C7 N2 C11 121.9(13) . . ?
C6 N2 C11 103.9(11) . . ?
C6 N3 C12 109.7(12) . . ?
C6 N3 Cd1 115.8(9) . . ?
C12 N3 Cd1 134.3(9) . . ?
C14 N4 Cd1 164.1(13) . 2_565 ?
N1 C1 C2 120.9(16) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 119.9(16) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.8(15) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.2(15) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 N1 120.1(13) . . ?
C4 C5 C6 127.1(14) . . ?
N1 C5 C6 112.8(12) . . ?
N3 C6 N2 109.8(11) . . ?
N3 C6 C5 123.0(13) . . ?
N2 C6 C5 127.3(12) . . ?
N2 C7 C8 119.2(14) . . ?
N2 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 121.8(17) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 119.4(16) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.0(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 N2 107.6(12) . . ?
C12 C11 C10 135.6(13) . . ?
N2 C11 C10 116.8(13) . . ?
N3 C12 C11 109.0(12) . . ?
N3 C12 C13 123.3(14) . . ?
C11 C12 C13 127.6(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 S1 177.9(15) . . ?

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 Cl1 Cd1 -94.0(4) 2_565 . . 2_665 ?
N3 Cd1 Cl1 Cd1 93.0(3) . . . 2_665 ?
N1 Cd1 Cl1 Cd1 43(2) . . . 2_665 ?
Cl1 Cd1 Cl1 Cd1 0.0 2_665 . . 2_665 ?
S1 Cd1 Cl1 Cd1 175.67(14) . . . 2_665 ?
N4 Cd1 S1 C14 -8.9(7) 2_565 . . . ?
N3 Cd1 S1 C14 -167.1(6) . . . . ?
N1 Cd1 S1 C14 -97.5(7) . . . . ?
Cl1 Cd1 S1 C14 89.2(6) . . . . ?
Cl1 Cd1 S1 C14 137.9(13) 2_665 . . . ?
N4 Cd1 N1 C1 10.0(12) 2_565 . . . ?
N3 Cd1 N1 C1 -179.6(12) . . . . ?
Cl1 Cd1 N1 C1 -128(2) . . . . ?
Cl1 Cd1 N1 C1 -84.6(11) 2_665 . . . ?
S1 Cd1 N1 C1 100.2(11) . . . . ?
N4 Cd1 N1 C5 -172.6(10) 2_565 . . . ?
N3 Cd1 N1 C5 -2.2(9) . . . . ?
Cl1 Cd1 N1 C5 50(3) . . . . ?
Cl1 Cd1 N1 C5 92.8(9) 2_665 . . . ?
S1 Cd1 N1 C5 -82.5(9) . . . . ?
N4 Cd1 N3 C6 29.0(15) 2_565 . . . ?
N1 Cd1 N3 C6 3.4(8) . . . . ?
Cl1 Cd1 N3 C6 -169.2(8) . . . . ?
Cl1 Cd1 N3 C6 -82.4(9) 2_665 . . . ?
S1 Cd1 N3 C6 102.3(9) . . . . ?
N4 Cd1 N3 C12 -156.9(12) 2_565 . . . ?
N1 Cd1 N3 C12 177.5(13) . . . . ?
Cl1 Cd1 N3 C12 4.8(12) . . . . ?
Cl1 Cd1 N3 C12 91.6(12) 2_665 . . . ?
S1 Cd1 N3 C12 -83.6(12) . . . . ?
C5 N1 C1 C2 1(2) . . . . ?
Cd1 N1 C1 C2 178.5(11) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C3 C4 C5 C6 -178.5(13) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
Cd1 N1 C5 C4 -178.9(10) . . . . ?
C1 N1 C5 C6 178.4(12) . . . . ?
Cd1 N1 C5 C6 0.9(14) . . . . ?
C12 N3 C6 N2 -0.3(14) . . . . ?
Cd1 N3 C6 N2 175.1(7) . . . . ?
C12 N3 C6 C5 -180.0(12) . . . . ?
Cd1 N3 C6 C5 -4.5(15) . . . . ?
C7 N2 C6 N3 -178.0(13) . . . . ?
C11 N2 C6 N3 0.0(13) . . . . ?
C7 N2 C6 C5 2(2) . . . . ?
C11 N2 C6 C5 179.6(12) . . . . ?
C4 C5 C6 N3 -177.8(13) . . . . ?
N1 C5 C6 N3 2.4(17) . . . . ?
C4 C5 C6 N2 3(2) . . . . ?
N1 C5 C6 N2 -177.1(11) . . . . ?
C6 N2 C7 C8 177.8(14) . . . . ?
C11 N2 C7 C8 0(2) . . . . ?
N2 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C7 N2 C11 C12 178.6(12) . . . . ?
C6 N2 C11 C12 0.3(13) . . . . ?
C7 N2 C11 C10 -0.9(18) . . . . ?
C6 N2 C11 C10 -179.2(11) . . . . ?
C9 C10 C11 C12 -177.9(15) . . . . ?
C9 C10 C11 N2 1(2) . . . . ?
C6 N3 C12 C11 0.5(15) . . . . ?
Cd1 N3 C12 C11 -173.8(9) . . . . ?
C6 N3 C12 C13 179.2(13) . . . . ?
Cd1 N3 C12 C13 5(2) . . . . ?
N2 C11 C12 N3 -0.5(15) . . . . ?
C10 C11 C12 N3 178.8(15) . . . . ?
N2 C11 C12 C13 -179.1(14) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
Cd1 N4 C14 S1 -147(41) 2_565 . . . ?
Cd1 S1 C14 N4 -178(100) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.247
