# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Cd3 Cl6 N16'
_chemical_formula_sum            'C32 H32 Cd3 Cl6 N16'
_chemical_formula_weight         1190.64

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           Orthorhombic
_symmetry_space_group_name_H-M   'P b a 2'
_symmetry_space_group_name_Hall  'P 2 -2ab'

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

_cell_length_a                   16.829(4)
_cell_length_b                   21.250(6)
_cell_length_c                   7.2108(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2578.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1018
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      19.25

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_absorpt_coefficient_mu    1.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  0.8335
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12291
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1182
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4622
_reflns_number_gt                2998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0159P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(6)
_refine_ls_number_reflns         4622
_refine_ls_number_parameters     259
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.0965
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
C1 C 0.7391(5) 1.3450(4) 0.3385(12) 0.031(2) Uani 1 1 d . . .
C2 C 0.6637(5) 1.3265(4) 0.2946(16) 0.030(2) Uani 1 1 d . . .
H2 H 0.6233 1.3571 0.2754 0.036 Uiso 1 1 calc R . .
C3 C 0.6464(5) 1.2638(4) 0.2785(13) 0.036(2) Uani 1 1 d . . .
H3 H 0.5937 1.2516 0.2482 0.043 Uiso 1 1 calc R . .
C4 C 0.7020(5) 1.2186(4) 0.3045(19) 0.0225(19) Uani 1 1 d . . .
C5 C 0.7786(5) 1.2357(4) 0.3444(14) 0.041(3) Uani 1 1 d . . .
H5 H 0.8179 1.2040 0.3597 0.050 Uiso 1 1 calc R . .
C6 C 0.7995(6) 1.2988(4) 0.3628(13) 0.040(3) Uani 1 1 d . . .
H6 H 0.8526 1.3106 0.3908 0.048 Uiso 1 1 calc R . .
C7 C 0.6098(5) 1.1269(4) 0.3246(15) 0.034(2) Uani 1 1 d . . .
H7 H 0.5656 1.1493 0.3734 0.041 Uiso 1 1 calc R . .
C8 C 0.7264(6) 1.1055(4) 0.2252(12) 0.031(2) Uani 1 1 d . . .
H8 H 0.7803 1.1099 0.1877 0.038 Uiso 1 1 calc R . .
C9 C 0.7925(6) 0.5759(4) -0.2321(11) 0.031(2) Uani 1 1 d . . .
C10 C 0.7225(6) 0.6092(4) -0.2453(12) 0.039(3) Uani 1 1 d . . .
H10 H 0.6733 0.5881 -0.2635 0.047 Uiso 1 1 calc R . .
C11 C 0.7254(5) 0.6747(4) -0.2312(12) 0.033(2) Uani 1 1 d . . .
H11 H 0.6785 0.6987 -0.2507 0.040 Uiso 1 1 calc R . .
C12 C 0.7941(5) 0.7043(4) -0.1902(19) 0.026(2) Uani 1 1 d . . .
C13 C 0.8653(5) 0.6723(4) -0.1781(14) 0.031(2) Uani 1 1 d . . .
H13 H 0.9136 0.6937 -0.1528 0.037 Uiso 1 1 calc R . .
C14 C 0.8635(5) 0.6071(4) -0.2044(15) 0.039(2) Uani 1 1 d . . .
H14 H 0.9118 0.5839 -0.2031 0.047 Uiso 1 1 calc R . .
C15 C 0.8558(5) 0.8114(4) -0.2302(14) 0.035(3) Uani 1 1 d . . .
H15 H 0.9035 0.7976 -0.2875 0.042 Uiso 1 1 calc R . .
C16 C 0.7412(5) 0.8117(4) -0.1069(13) 0.033(2) Uani 1 1 d . . .
H16 H 0.6913 0.7984 -0.0590 0.039 Uiso 1 1 calc R . .
Cd1 Cd 0.71947(4) 0.95853(3) 0.05371(11) 0.03543(17) Uani 1 1 d . . .
Cd2 Cd 0.5000 1.0000 0.30433(15) 0.0304(2) Uani 1 2 d S . .
Cl1 Cl 0.86691(15) 0.99930(13) 0.0845(5) 0.0669(8) Uani 1 1 d . . .
Cl2 Cl 0.42838(13) 1.07279(10) 0.0542(6) 0.0545(7) Uani 1 1 d . . .
Cl3 Cl 0.43854(13) 1.07259(10) 0.5507(5) 0.0509(6) Uani 1 1 d . . .
N1 N 0.7617(4) 1.4094(3) 0.3420(11) 0.033(2) Uani 1 1 d . . .
H1A H 0.8082 1.4127 0.4083 0.040 Uiso 1 1 calc R . .
H1B H 0.7233 1.4314 0.4057 0.040 Uiso 1 1 calc R . .
N2 N 0.6863(4) 1.0526(3) 0.2248(9) 0.0321(19) Uani 1 1 d . . .
N3 N 0.6088(4) 1.0667(3) 0.2864(11) 0.0311(17) Uani 1 1 d . . .
N4 N 0.6798(4) 1.1531(3) 0.2870(10) 0.0232(15) Uani 1 1 d . . .
N5 N 0.7910(4) 0.5096(3) -0.2393(9) 0.038(2) Uani 1 1 d . . .
H5A H 0.8367 0.4959 -0.2968 0.046 Uiso 1 1 calc R . .
H5B H 0.7488 0.4973 -0.3117 0.046 Uiso 1 1 calc R . .
N6 N 0.7652(5) 0.8705(3) -0.1119(10) 0.035(2) Uani 1 1 d . . .
N7 N 0.8395(4) 0.8702(3) -0.1915(13) 0.044(2) Uani 1 1 d . . .
N8 N 0.7961(4) 0.7728(3) -0.1781(11) 0.0272(17) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.366(11) . ?
C1 N1 1.420(10) . ?
C1 C6 1.424(12) . ?
C2 C3 1.370(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.353(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(11) . ?
C4 N4 1.448(9) . ?
C5 C6 1.393(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N3 1.309(9) . ?
C7 N4 1.331(9) . ?
C7 H7 0.9500 . ?
C8 N2 1.311(10) . ?
C8 N4 1.356(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(11) . ?
C9 C14 1.380(11) . ?
C9 N5 1.410(10) . ?
C10 C11 1.396(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.348(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(11) . ?
C12 N8 1.459(10) . ?
C13 C14 1.399(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N7 1.309(10) . ?
C15 N8 1.350(10) . ?
C15 H15 0.9500 . ?
C16 N6 1.314(11) . ?
C16 N8 1.343(10) . ?
C16 H16 0.9500 . ?
Cd1 N1 2.348(7) 4_645 ?
Cd1 N6 2.349(7) . ?
Cd1 N5 2.382(7) 4_655 ?
Cd1 N2 2.414(7) . ?
Cd1 Cl2 2.576(2) 2_675 ?
Cd1 Cl1 2.638(3) . ?
Cd2 N3 2.319(7) 2_675 ?
Cd2 N3 2.319(7) . ?
Cd2 Cl3 2.570(3) . ?
Cd2 Cl3 2.570(3) 2_675 ?
Cd2 Cl2 2.664(3) 2_675 ?
Cd2 Cl2 2.664(3) . ?
Cl2 Cd1 2.576(2) 2_675 ?
N1 Cd1 2.348(7) 4_655 ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 N3 1.410(8) . ?
N5 Cd1 2.382(7) 4_645 ?
N5 H5A 0.9200 . ?
N5 H5B 0.9200 . ?
N6 N7 1.376(10) . ?

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
C2 C1 N1 121.9(8) . . ?
C2 C1 C6 119.6(8) . . ?
N1 C1 C6 118.2(8) . . ?
C1 C2 C3 119.8(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 122.1(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.5(8) . . ?
C3 C4 N4 119.4(7) . . ?
C5 C4 N4 121.1(7) . . ?
C4 C5 C6 120.8(9) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.2(9) . . ?
C5 C6 H6 120.9 . . ?
C1 C6 H6 120.9 . . ?
N3 C7 N4 112.2(8) . . ?
N3 C7 H7 123.9 . . ?
N4 C7 H7 123.9 . . ?
N2 C8 N4 110.0(8) . . ?
N2 C8 H8 125.0 . . ?
N4 C8 H8 125.0 . . ?
C10 C9 C14 120.2(8) . . ?
C10 C9 N5 119.7(8) . . ?
C14 C9 N5 120.0(9) . . ?
C9 C10 C11 118.5(9) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 120.7(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 122.0(8) . . ?
C11 C12 N8 119.8(8) . . ?
C13 C12 N8 117.8(7) . . ?
C12 C13 C14 117.4(8) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
C9 C14 C13 120.9(8) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N7 C15 N8 111.5(8) . . ?
N7 C15 H15 124.3 . . ?
N8 C15 H15 124.3 . . ?
N6 C16 N8 111.3(8) . . ?
N6 C16 H16 124.4 . . ?
N8 C16 H16 124.4 . . ?
N1 Cd1 N6 93.0(2) 4_645 . ?
N1 Cd1 N5 176.4(2) 4_645 4_655 ?
N6 Cd1 N5 86.3(2) . 4_655 ?
N1 Cd1 N2 87.0(2) 4_645 . ?
N6 Cd1 N2 174.2(3) . . ?
N5 Cd1 N2 93.4(2) 4_655 . ?
N1 Cd1 Cl2 90.83(19) 4_645 2_675 ?
N6 Cd1 Cl2 96.4(2) . 2_675 ?
N5 Cd1 Cl2 92.71(19) 4_655 2_675 ?
N2 Cd1 Cl2 89.44(19) . 2_675 ?
N1 Cd1 Cl1 86.82(18) 4_645 . ?
N6 Cd1 Cl1 89.8(2) . . ?
N5 Cd1 Cl1 89.71(18) 4_655 . ?
N2 Cd1 Cl1 84.4(2) . . ?
Cl2 Cd1 Cl1 173.50(10) 2_675 . ?
N3 Cd2 N3 173.6(4) 2_675 . ?
N3 Cd2 Cl3 95.01(18) 2_675 . ?
N3 Cd2 Cl3 89.42(18) . . ?
N3 Cd2 Cl3 89.42(18) 2_675 2_675 ?
N3 Cd2 Cl3 95.01(18) . 2_675 ?
Cl3 Cd2 Cl3 92.54(16) . 2_675 ?
N3 Cd2 Cl2 87.99(18) 2_675 2_675 ?
N3 Cd2 Cl2 87.68(18) . 2_675 ?
Cl3 Cd2 Cl2 176.82(8) . 2_675 ?
Cl3 Cd2 Cl2 86.41(9) 2_675 2_675 ?
N3 Cd2 Cl2 87.68(18) 2_675 . ?
N3 Cd2 Cl2 87.99(18) . . ?
Cl3 Cd2 Cl2 86.41(9) . . ?
Cl3 Cd2 Cl2 176.82(8) 2_675 . ?
Cl2 Cd2 Cl2 94.79(17) 2_675 . ?
Cd1 Cl2 Cd2 106.74(10) 2_675 . ?
C1 N1 Cd1 116.7(6) . 4_655 ?
C1 N1 H1A 108.1 . . ?
Cd1 N1 H1A 108.1 4_655 . ?
C1 N1 H1B 108.1 . . ?
Cd1 N1 H1B 108.1 4_655 . ?
H1A N1 H1B 107.3 . . ?
C8 N2 N3 107.1(7) . . ?
C8 N2 Cd1 126.3(6) . . ?
N3 N2 Cd1 123.3(5) . . ?
C7 N3 N2 105.2(6) . . ?
C7 N3 Cd2 126.5(6) . . ?
N2 N3 Cd2 128.3(5) . . ?
C7 N4 C8 105.5(7) . . ?
C7 N4 C4 127.9(7) . . ?
C8 N4 C4 126.6(7) . . ?
C9 N5 Cd1 115.1(5) . 4_645 ?
C9 N5 H5A 108.5 . . ?
Cd1 N5 H5A 108.5 4_645 . ?
C9 N5 H5B 108.5 . . ?
Cd1 N5 H5B 108.5 4_645 . ?
H5A N5 H5B 107.5 . . ?
C16 N6 N7 106.7(7) . . ?
C16 N6 Cd1 130.0(6) . . ?
N7 N6 Cd1 120.9(5) . . ?
C15 N7 N6 106.5(7) . . ?
C16 N8 C15 104.1(8) . . ?
C16 N8 C12 128.4(8) . . ?
C15 N8 C12 127.4(7) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.058 356 161 ' '
2 0.500 0.500 -0.061 356 161 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 990491'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H16 Br4 Cd2 N8, 1.05(H2 O)'
_chemical_formula_sum            'C16 H16 Br4 Cd2 N8 O1.05'
_chemical_formula_weight         881.55

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   38.460(10)
_cell_length_b                   8.626(2)
_cell_length_c                   14.826(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.161(4)
_cell_angle_gamma                90.00
_cell_volume                     4856(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1055
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.17

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3299
_exptl_absorpt_coefficient_mu    8.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4886
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14143
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         25.75
_reflns_number_total             4589
_reflns_number_gt                2741
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0124P)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         4589
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Br1 Br 0.78575(3) 1.25999(10) 0.19311(7) 0.0280(3) Uani 1 1 d . . .
Br2 Br 0.78330(3) 1.45387(11) 0.43673(7) 0.0343(3) Uani 1 1 d . . .
Br3 Br 0.46420(3) 0.99405(12) 0.32580(7) 0.0364(3) Uani 1 1 d . . .
Br4 Br 0.46611(3) 0.54460(12) 0.34212(8) 0.0385(3) Uani 1 1 d . . .
C1 C 0.6237(2) 1.2359(9) 0.3667(7) 0.026(2) Uani 1 1 d . . .
C2 C 0.5941(3) 1.2965(10) 0.3125(6) 0.025(2) Uani 1 1 d . . .
H2 H 0.5955 1.3378 0.2538 0.030 Uiso 1 1 calc R . .
C3 C 0.5621(3) 1.2954(10) 0.3461(7) 0.030(3) Uani 1 1 d . . .
H3 H 0.5416 1.3377 0.3106 0.036 Uiso 1 1 calc R . .
C4 C 0.5604(3) 1.2333(10) 0.4304(7) 0.031(3) Uani 1 1 d . . .
C5 C 0.5902(3) 1.1694(11) 0.4836(8) 0.042(3) Uani 1 1 d . . .
H5 H 0.5887 1.1267 0.5419 0.051 Uiso 1 1 calc R . .
C6 C 0.6220(3) 1.1687(12) 0.4508(7) 0.040(3) Uani 1 1 d . . .
H6 H 0.6423 1.1229 0.4854 0.048 Uiso 1 1 calc R . .
C7 C 0.6765(3) 1.1269(11) 0.3085(8) 0.046(3) Uani 1 1 d . . .
H7 H 0.6700 1.0210 0.3104 0.056 Uiso 1 1 calc R . .
C8 C 0.6763(2) 1.3696(10) 0.3163(7) 0.029(3) Uani 1 1 d . . .
H8 H 0.6695 1.4735 0.3261 0.035 Uiso 1 1 calc R . .
C9 C 0.6267(3) 0.6369(10) 0.5089(7) 0.027(2) Uani 1 1 d . . .
C10 C 0.6568(3) 0.6978(12) 0.4847(8) 0.042(3) Uani 1 1 d . . .
H10 H 0.6552 0.7822 0.4431 0.050 Uiso 1 1 calc R . .
C11 C 0.6894(3) 0.6372(12) 0.5204(8) 0.047(3) Uani 1 1 d . . .
H11 H 0.7102 0.6854 0.5072 0.056 Uiso 1 1 calc R . .
C12 C 0.6917(3) 0.5080(10) 0.5747(7) 0.026(2) Uani 1 1 d . . .
C13 C 0.6615(3) 0.4458(11) 0.5996(7) 0.039(3) Uani 1 1 d . . .
H13 H 0.6630 0.3584 0.6390 0.047 Uiso 1 1 calc R . .
C14 C 0.6292(3) 0.5112(11) 0.5670(8) 0.043(3) Uani 1 1 d . . .
H14 H 0.6084 0.4692 0.5847 0.052 Uiso 1 1 calc R . .
C15 C 0.5715(3) 0.7860(11) 0.5165(7) 0.037(3) Uani 1 1 d . . .
H15 H 0.5767 0.8143 0.5791 0.045 Uiso 1 1 calc R . .
C16 C 0.5755(3) 0.6949(11) 0.3857(7) 0.038(3) Uani 1 1 d . . .
H16 H 0.5839 0.6440 0.3366 0.045 Uiso 1 1 calc R . .
Cd1 Cd 0.5000 0.75693(11) 0.2500 0.0261(3) Uani 1 2 d S . .
Cd2 Cd 0.751621(17) 1.50361(7) 0.26597(5) 0.02283(19) Uani 1 1 d . . .
Cd3 Cd 0.5000 1.0000 0.5000 0.0274(3) Uani 1 2 d S . .
N1 N 0.7044(2) 1.3324(8) 0.2858(6) 0.026(2) Uani 1 1 d . . .
N2 N 0.7051(2) 1.1742(8) 0.2822(6) 0.026(2) Uani 1 1 d . . .
N3 N 0.6572(2) 1.2440(8) 0.3328(6) 0.027(2) Uani 1 1 d . . .
N4 N 0.5279(2) 1.2329(8) 0.4660(6) 0.031(2) Uani 1 1 d . . .
H4A H 0.5118 1.2867 0.4250 0.037 Uiso 1 1 calc R . .
H4B H 0.5315 1.2905 0.5189 0.037 Uiso 1 1 calc R . .
N5 N 0.5457(2) 0.7692(8) 0.3782(6) 0.027(2) Uani 1 1 d . . .
N6 N 0.5428(2) 0.8253(9) 0.4616(6) 0.027(2) Uani 1 1 d . . .
N7 N 0.5929(2) 0.6995(8) 0.4721(6) 0.025(2) Uani 1 1 d . . .
N8 N 0.7251(2) 0.4405(8) 0.6096(5) 0.028(2) Uani 1 1 d . . .
H8A H 0.7408 0.4709 0.5722 0.033 Uiso 1 1 calc R . .
H8B H 0.7227 0.3347 0.6040 0.033 Uiso 1 1 calc R . .
O1 O 0.8623(6) 0.442(2) 0.8646(16) 0.096(12) Uiso 0.42(2) 1 d P . .
O2 O 0.8859(6) 0.673(2) 0.7642(15) 0.160(13) Uiso 0.63(3) 1 d P . .


_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
Br1 Cd2 2.7572(13) 4_645 ?
Br1 Cd2 2.7852(13) . ?
Br2 Cd2 2.6638(14) . ?
Br3 Cd3 2.7271(12) . ?
Br3 Cd1 2.7992(13) . ?
Br4 Cd1 2.7359(13) . ?
C1 C6 1.386(13) . ?
C1 C2 1.387(13) . ?
C1 N3 1.458(11) . ?
C2 C3 1.398(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(14) . ?
C4 N4 1.434(11) . ?
C5 C6 1.385(13) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N2 1.289(11) . ?
C7 N3 1.338(11) . ?
C7 H7 0.9500 . ?
C8 N1 1.279(10) . ?
C8 N3 1.353(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(13) . ?
C9 C14 1.379(12) . ?
C9 N7 1.435(11) . ?
C10 C11 1.383(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(13) . ?
C12 N8 1.428(11) . ?
C13 C14 1.382(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N6 1.308(12) . ?
C15 N7 1.355(12) . ?
C15 H15 0.9500 . ?
C16 N5 1.302(12) . ?
C16 N7 1.347(12) . ?
C16 H16 0.9500 . ?
Cd1 N5 2.377(8) 2_655 ?
Cd1 N5 2.377(8) . ?
Cd1 Br4 2.7359(13) 2_655 ?
Cd1 Br3 2.7992(13) 2_655 ?
Cd2 N1 2.394(8) . ?
Cd2 N2 2.413(7) 4_655 ?
Cd2 N8 2.429(8) 6_575 ?
Cd2 Br1 2.7572(13) 4_655 ?
Cd3 N6 2.367(8) . ?
Cd3 N6 2.367(8) 5_676 ?
Cd3 N4 2.369(7) . ?
Cd3 N4 2.369(7) 5_676 ?
Cd3 Br3 2.7271(12) 5_676 ?
N1 N2 1.366(9) . ?
N2 Cd2 2.413(7) 4_645 ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 N6 1.349(10) . ?
N8 Cd2 2.429(8) 6_576 ?
N8 H8A 0.9200 . ?
N8 H8B 0.9200 . ?

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
Cd2 Br1 Cd2 103.03(4) 4_645 . ?
Cd3 Br3 Cd1 100.81(3) . . ?
C6 C1 C2 121.9(10) . . ?
C6 C1 N3 120.0(9) . . ?
C2 C1 N3 118.1(9) . . ?
C1 C2 C3 118.5(9) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.0(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.0(10) . . ?
C3 C4 N4 120.5(9) . . ?
C5 C4 N4 118.5(9) . . ?
C6 C5 C4 119.6(10) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 118.9(9) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
N2 C7 N3 112.4(8) . . ?
N2 C7 H7 123.8 . . ?
N3 C7 H7 123.8 . . ?
N1 C8 N3 112.2(8) . . ?
N1 C8 H8 123.9 . . ?
N3 C8 H8 123.9 . . ?
C10 C9 C14 119.3(9) . . ?
C10 C9 N7 120.6(9) . . ?
C14 C9 N7 120.1(9) . . ?
C9 C10 C11 120.4(10) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.3(10) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.5(9) . . ?
C11 C12 N8 121.1(9) . . ?
C13 C12 N8 119.3(9) . . ?
C14 C13 C12 119.8(9) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C9 C14 C13 120.5(10) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N6 C15 N7 110.9(9) . . ?
N6 C15 H15 124.5 . . ?
N7 C15 H15 124.5 . . ?
N5 C16 N7 111.3(9) . . ?
N5 C16 H16 124.4 . . ?
N7 C16 H16 124.4 . . ?
N5 Cd1 N5 174.9(3) 2_655 . ?
N5 Cd1 Br4 88.93(19) 2_655 2_655 ?
N5 Cd1 Br4 94.5(2) . 2_655 ?
N5 Cd1 Br4 94.5(2) 2_655 . ?
N5 Cd1 Br4 88.93(19) . . ?
Br4 Cd1 Br4 95.96(6) 2_655 . ?
N5 Cd1 Br3 86.55(18) 2_655 . ?
N5 Cd1 Br3 89.7(2) . . ?
Br4 Cd1 Br3 173.45(4) 2_655 . ?
Br4 Cd1 Br3 89.13(4) . . ?
N5 Cd1 Br3 89.7(2) 2_655 2_655 ?
N5 Cd1 Br3 86.55(18) . 2_655 ?
Br4 Cd1 Br3 89.13(4) 2_655 2_655 ?
Br4 Cd1 Br3 173.45(4) . 2_655 ?
Br3 Cd1 Br3 86.11(6) . 2_655 ?
N1 Cd2 N2 169.9(3) . 4_655 ?
N1 Cd2 N8 91.6(3) . 6_575 ?
N2 Cd2 N8 78.5(3) 4_655 6_575 ?
N1 Cd2 Br2 91.4(2) . . ?
N2 Cd2 Br2 98.4(2) 4_655 . ?
N8 Cd2 Br2 176.96(17) 6_575 . ?
N1 Cd2 Br1 92.06(18) . 4_655 ?
N2 Cd2 Br1 89.10(18) 4_655 4_655 ?
N8 Cd2 Br1 84.05(17) 6_575 4_655 ?
Br2 Cd2 Br1 95.49(4) . 4_655 ?
N1 Cd2 Br1 89.74(18) . . ?
N2 Cd2 Br1 87.44(18) 4_655 . ?
N8 Cd2 Br1 86.09(18) 6_575 . ?
Br2 Cd2 Br1 94.28(4) . . ?
Br1 Cd2 Br1 170.02(3) 4_655 . ?
N6 Cd3 N6 179.999(2) . 5_676 ?
N6 Cd3 N4 97.6(3) . . ?
N6 Cd3 N4 82.4(3) 5_676 . ?
N6 Cd3 N4 82.4(3) . 5_676 ?
N6 Cd3 N4 97.6(3) 5_676 5_676 ?
N4 Cd3 N4 179.998(1) . 5_676 ?
N6 Cd3 Br3 91.49(19) . . ?
N6 Cd3 Br3 88.51(19) 5_676 . ?
N4 Cd3 Br3 89.5(2) . . ?
N4 Cd3 Br3 90.5(2) 5_676 . ?
N6 Cd3 Br3 88.51(19) . 5_676 ?
N6 Cd3 Br3 91.49(19) 5_676 5_676 ?
N4 Cd3 Br3 90.5(2) . 5_676 ?
N4 Cd3 Br3 89.5(2) 5_676 5_676 ?
Br3 Cd3 Br3 179.999(1) . 5_676 ?
C8 N1 N2 106.7(7) . . ?
C8 N1 Cd2 126.1(6) . . ?
N2 N1 Cd2 126.3(6) . . ?
C7 N2 N1 106.3(8) . . ?
C7 N2 Cd2 123.9(6) . 4_645 ?
N1 N2 Cd2 129.7(6) . 4_645 ?
C7 N3 C8 102.4(8) . . ?
C7 N3 C1 128.1(8) . . ?
C8 N3 C1 129.5(8) . . ?
C4 N4 Cd3 122.1(5) . . ?
C4 N4 H4A 106.8 . . ?
Cd3 N4 H4A 106.8 . . ?
C4 N4 H4B 106.8 . . ?
Cd3 N4 H4B 106.8 . . ?
H4A N4 H4B 106.7 . . ?
C16 N5 N6 107.3(8) . . ?
C16 N5 Cd1 125.1(7) . . ?
N6 N5 Cd1 126.2(6) . . ?
C15 N6 N5 107.0(8) . . ?
C15 N6 Cd3 124.5(7) . . ?
N5 N6 Cd3 127.7(6) . . ?
C16 N7 C15 103.4(8) . . ?
C16 N7 C9 129.3(9) . . ?
C15 N7 C9 127.2(9) . . ?
C12 N8 Cd2 118.8(6) . 6_576 ?
C12 N8 H8A 107.6 . . ?
Cd2 N8 H8A 107.6 6_576 . ?
C12 N8 H8B 107.6 . . ?
Cd2 N8 H8B 107.6 6_576 . ?
H8A N8 H8B 107.0 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.75
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.219
_database_code_depnum_ccdc_archive 'CCDC 990492'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Cd2 I2 N20, Cd I4, 1.48(H2 O)'
_chemical_formula_sum            'C40 H42.96 Cd3 I6 N20 O1.48'
_chemical_formula_weight         1923.36

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   9.4335(13)
_cell_length_b                   18.353(3)
_cell_length_c                   32.499(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.807(2)
_cell_angle_gamma                90.00
_cell_volume                     5597.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4857
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      23.77

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3576
_exptl_absorpt_coefficient_mu    4.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_T_max  0.6623
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30498
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10230
_reflns_number_gt                7430
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0482P)²+5.8598P] 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         10230
_refine_ls_number_parameters     631
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_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
C1 C 0.4114(9) 1.0312(4) 0.2483(3) 0.0234(19) Uani 1 1 d . . .
C2 C 0.4739(9) 1.0930(4) 0.2352(2) 0.0220(19) Uani 1 1 d . . .
H2 H 0.5592 1.0899 0.2221 0.026 Uiso 1 1 calc R . .
C3 C 0.4137(8) 1.1591(5) 0.2411(3) 0.0232(19) Uani 1 1 d . . .
H3 H 0.4577 1.2021 0.2322 0.028 Uiso 1 1 calc R . .
C4 C 0.2875(8) 1.1641(4) 0.2601(2) 0.0189(18) Uani 1 1 d . . .
C5 C 0.2236(9) 1.0999(5) 0.2726(3) 0.025(2) Uani 1 1 d . . .
H5 H 0.1375 1.1022 0.2854 0.030 Uiso 1 1 calc R . .
C6 C 0.2854(9) 1.0334(4) 0.2662(2) 0.025(2) Uani 1 1 d . . .
H6 H 0.2416 0.9897 0.2741 0.030 Uiso 1 1 calc R . .
C7 C 0.4758(9) 0.8992(5) 0.2655(3) 0.028(2) Uani 1 1 d . . .
H7 H 0.4359 0.8967 0.2911 0.034 Uiso 1 1 calc R . .
C8 C 0.5408(8) 0.9394(5) 0.2085(3) 0.0235(19) Uani 1 1 d . . .
H8 H 0.5578 0.9701 0.1860 0.028 Uiso 1 1 calc R . .
C9 C 1.1425(9) 0.9920(5) 0.1592(2) 0.026(2) Uani 1 1 d . . .
C10 C 1.0918(9) 1.0620(5) 0.1664(2) 0.0236(19) Uani 1 1 d . . .
H10 H 1.0048 1.0681 0.1784 0.028 Uiso 1 1 calc R . .
C11 C 1.1692(9) 1.1229(5) 0.1561(3) 0.026(2) Uani 1 1 d . . .
H11 H 1.1348 1.1704 0.1610 0.032 Uiso 1 1 calc R . .
C12 C 1.2964(9) 1.1140(5) 0.1388(3) 0.030(2) Uani 1 1 d . . .
C13 C 1.3424(9) 1.0432(5) 0.1312(3) 0.031(2) Uani 1 1 d . . .
H13 H 1.4279 1.0363 0.1186 0.037 Uiso 1 1 calc R . .
C14 C 1.2664(8) 0.9840(5) 0.1417(2) 0.025(2) Uani 1 1 d . . .
H14 H 1.3007 0.9365 0.1367 0.030 Uiso 1 1 calc R . .
C15 C 1.1075(10) 0.8724(5) 0.1935(3) 0.031(2) Uani 1 1 d . . .
H15 H 1.2022 0.8663 0.2060 0.038 Uiso 1 1 calc R . .
C16 C 0.9211(9) 0.9168(5) 0.1600(3) 0.025(2) Uani 1 1 d . . .
H16 H 0.8581 0.9486 0.1440 0.031 Uiso 1 1 calc R . .
C17 C 0.2580(8) 0.5667(5) 0.1816(3) 0.026(2) Uani 1 1 d . . .
C18 C 0.1786(9) 0.5560(5) 0.2149(3) 0.030(2) Uani 1 1 d . . .
H18 H 0.1602 0.5955 0.2325 0.036 Uiso 1 1 calc R . .
C19 C 0.1270(9) 0.4873(5) 0.2221(3) 0.030(2) Uani 1 1 d . . .
H19 H 0.0711 0.4802 0.2445 0.036 Uiso 1 1 calc R . .
C20 C 0.1546(9) 0.4289(5) 0.1977(3) 0.028(2) Uani 1 1 d . . .
C21 C 0.2364(10) 0.4409(5) 0.1648(3) 0.041(3) Uani 1 1 d . . .
H21 H 0.2580 0.4013 0.1477 0.049 Uiso 1 1 calc R . .
C22 C 0.2858(10) 0.5097(5) 0.1570(3) 0.037(2) Uani 1 1 d . . .
H22 H 0.3398 0.5173 0.1342 0.045 Uiso 1 1 calc R . .
C23 C 0.2527(9) 0.7037(5) 0.1767(3) 0.032(2) Uani 1 1 d . . .
H23 H 0.1566 0.7107 0.1822 0.039 Uiso 1 1 calc R . .
C24 C 0.4499(8) 0.6534(5) 0.1667(3) 0.024(2) Uani 1 1 d . . .
H24 H 0.5222 0.6182 0.1639 0.029 Uiso 1 1 calc R . .
C25 C 0.2961(8) 0.5428(4) 0.0059(2) 0.0208(19) Uani 1 1 d . . .
C26 C 0.3216(8) 0.4894(5) 0.0355(3) 0.025(2) Uani 1 1 d . . .
H26 H 0.3827 0.4985 0.0600 0.030 Uiso 1 1 calc R . .
C27 C 0.2562(9) 0.4222(5) 0.0289(2) 0.026(2) Uani 1 1 d . . .
H27 H 0.2744 0.3843 0.0486 0.031 Uiso 1 1 calc R . .
C28 C 0.1641(8) 0.4102(4) -0.0066(2) 0.0210(19) Uani 1 1 d . . .
C29 C 0.1387(9) 0.4655(4) -0.0347(3) 0.0233(19) Uani 1 1 d . . .
H29 H 0.0744 0.4578 -0.0587 0.028 Uiso 1 1 calc R . .
C30 C 0.2049(8) 0.5318(5) -0.0286(3) 0.026(2) Uani 1 1 d . . .
H30 H 0.1869 0.5697 -0.0483 0.032 Uiso 1 1 calc R . .
C31 C 0.3257(9) 0.6801(5) -0.0011(3) 0.028(2) Uani 1 1 d . . .
H31 H 0.2360 0.6903 -0.0160 0.034 Uiso 1 1 calc R . .
C32 C 0.5020(9) 0.6227(5) 0.0316(3) 0.028(2) Uani 1 1 d . . .
H32 H 0.5611 0.5856 0.0444 0.034 Uiso 1 1 calc R . .
C33 C 1.1577(8) 0.9830(5) 0.0392(2) 0.0230(19) Uani 1 1 d . . .
C34 C 1.2872(8) 0.9902(5) 0.0219(2) 0.0231(19) Uani 1 1 d . . .
H34 H 1.3364 0.9486 0.0133 0.028 Uiso 1 1 calc R . .
C35 C 1.3403(8) 1.0586(5) 0.0179(3) 0.025(2) Uani 1 1 d . . .
H35 H 1.4303 1.0639 0.0075 0.030 Uiso 1 1 calc R . .
C36 C 1.2693(8) 1.1204(4) 0.0284(2) 0.0206(18) Uani 1 1 d . . .
C37 C 1.1412(8) 1.1122(4) 0.0453(2) 0.0210(18) Uani 1 1 d . . .
H37 H 1.0908 1.1540 0.0531 0.025 Uiso 1 1 calc R . .
C38 C 1.0868(8) 1.0438(5) 0.0509(3) 0.025(2) Uani 1 1 d . . .
H38 H 0.9996 1.0386 0.0629 0.030 Uiso 1 1 calc R . .
C39 C 1.1677(10) 0.8458(5) 0.0447(4) 0.045(3) Uani 1 1 d . . .
H39 H 1.2665 0.8403 0.0420 0.054 Uiso 1 1 calc R . .
C40 C 0.9647(8) 0.8923(4) 0.0497(2) 0.0202(18) Uani 1 1 d . . .
H40 H 0.8892 0.9262 0.0511 0.024 Uiso 1 1 calc R . .
Cd1 Cd 0.67304(6) 0.78918(3) 0.166623(18) 0.02123(15) Uani 1 1 d . . .
Cd2 Cd 0.74568(6) 0.75310(3) 0.047540(19) 0.02391(16) Uani 1 1 d U . .
Cd3 Cd 0.77509(7) 0.24318(4) 0.12332(2) 0.03180(18) Uani 1 1 d . . .
I1 I 0.59084(6) 0.87011(3) 0.089366(17) 0.02426(14) Uani 1 1 d U . .
I2 I 0.82368(6) 0.67203(3) 0.123635(17) 0.03136(16) Uani 1 1 d . . .
I3 I 1.01772(6) 0.30261(3) 0.092703(18) 0.02961(15) Uani 1 1 d . . .
I4 I 0.82009(7) 0.22376(4) 0.207788(19) 0.03782(17) Uani 1 1 d . . .
I5 I 0.55696(7) 0.34445(4) 0.10818(2) 0.0514(2) Uani 1 1 d . . .
I6 I 0.71411(7) 0.11069(4) 0.08421(2) 0.0506(2) Uani 1 1 d . . .
N1 N 0.5785(7) 0.8716(4) 0.2120(2) 0.0233(16) Uani 1 1 d . . .
N2 N 0.5379(8) 0.8458(4) 0.2491(2) 0.0336(19) Uani 1 1 d . . .
N3 N 0.4747(7) 0.9603(4) 0.2410(2) 0.0239(16) Uani 1 1 d . . .
N4 N 0.2295(7) 1.2332(3) 0.2684(2) 0.0209(16) Uani 1 1 d . . .
H4A H 0.1326 1.2283 0.2687 0.025 Uiso 1 1 calc R . .
H4B H 0.2448 1.2642 0.2470 0.025 Uiso 1 1 calc R . .
N5 N 0.8830(7) 0.8555(4) 0.1745(2) 0.0244(16) Uani 1 1 d . . .
N6 N 1.0030(8) 0.8255(4) 0.1966(2) 0.0314(18) Uani 1 1 d . . .
N7 N 1.0610(7) 0.9308(4) 0.1700(2) 0.0228(16) Uani 1 1 d . . .
N8 N 1.3711(9) 1.1735(4) 0.1283(3) 0.046(2) Uani 1 1 d . . .
H8A H 1.3386 1.2176 0.1325 0.055 Uiso 1 1 calc R . .
H8B H 1.4519 1.1680 0.1173 0.055 Uiso 1 1 calc R . .
N9 N 0.4671(7) 0.7231(4) 0.1633(2) 0.0257(17) Uani 1 1 d . . .
N10 N 0.3396(7) 0.7568(4) 0.1701(2) 0.0323(18) Uani 1 1 d . . .
N11 N 0.3154(7) 0.6374(4) 0.1747(2) 0.0256(17) Uani 1 1 d . . .
N12 N 0.1072(8) 0.3587(4) 0.2058(2) 0.039(2) Uani 1 1 d . . .
H12A H 0.0582 0.3509 0.2270 0.047 Uiso 1 1 calc R . .
H12B H 0.1264 0.3223 0.1896 0.047 Uiso 1 1 calc R . .
N13 N 0.5368(7) 0.6911(4) 0.0304(2) 0.0228(16) Uani 1 1 d . . .
N14 N 0.4224(8) 0.7281(4) 0.0096(2) 0.0314(18) Uani 1 1 d . . .
N15 N 0.3712(7) 0.6117(4) 0.0123(2) 0.0226(16) Uani 1 1 d . . .
N16 N 0.1063(7) 0.3380(4) -0.0143(2) 0.0224(16) Uani 1 1 d . . .
H16A H 0.0214 0.3427 -0.0307 0.027 Uiso 1 1 calc R . .
H16B H 0.0856 0.3191 0.0106 0.027 Uiso 1 1 calc R . .
N17 N 0.9515(7) 0.8226(4) 0.0521(2) 0.0232(16) Uani 1 1 d . . .
N18 N 1.0828(8) 0.7915(4) 0.0487(3) 0.043(2) Uani 1 1 d . . .
N19 N 1.1021(7) 0.9109(4) 0.0448(2) 0.0240(16) Uani 1 1 d . . .
N20 N 1.3262(7) 1.1908(4) 0.0221(2) 0.0275(17) Uani 1 1 d . . .
H20A H 1.4078 1.1953 0.0114 0.033 Uiso 1 1 calc R . .
H20B H 1.2798 1.2299 0.0288 0.033 Uiso 1 1 calc R . .
O1 O 0.8323(11) 0.3527(6) 0.9211(3) 0.104(3) Uiso 1 1 d . . .
O2 O 0.3914(19) 0.4791(10) 0.8839(6) 0.081(8) Uiso 0.48(2) 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.366(11) . ?
C1 C6 1.376(11) . ?
C1 N3 1.460(10) . ?
C2 C3 1.361(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(11) . ?
C4 N4 1.417(10) . ?
C5 C6 1.377(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N2 1.284(10) . ?
C7 N3 1.375(10) . ?
C7 H7 0.9500 . ?
C8 N1 1.297(10) . ?
C8 N3 1.335(10) . ?
C8 H8 0.9500 . ?
C9 C14 1.358(11) . ?
C9 C10 1.401(11) . ?
C9 N7 1.426(10) . ?
C10 C11 1.394(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(12) . ?
C11 H11 0.9500 . ?
C12 N8 1.362(11) . ?
C12 C13 1.400(12) . ?
C13 C14 1.365(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N6 1.320(11) . ?
C15 N7 1.361(10) . ?
C15 H15 0.9500 . ?
C16 N5 1.285(10) . ?
C16 N7 1.352(10) . ?
C16 H16 0.9500 . ?
C17 C22 1.359(12) . ?
C17 C18 1.393(12) . ?
C17 N11 1.431(10) . ?
C18 C19 1.381(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(12) . ?
C19 H19 0.9500 . ?
C20 N12 1.395(11) . ?
C20 C21 1.399(12) . ?
C21 C22 1.379(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N10 1.305(11) . ?
C23 N11 1.358(11) . ?
C23 H23 0.9500 . ?
C24 N9 1.296(10) . ?
C24 N11 1.353(10) . ?
C24 H24 0.9500 . ?
C25 C30 1.356(11) . ?
C25 C26 1.378(11) . ?
C25 N15 1.455(10) . ?
C26 C27 1.386(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(11) . ?
C28 N16 1.445(10) . ?
C29 C30 1.373(11) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N14 1.289(10) . ?
C31 N15 1.384(11) . ?
C31 H31 0.9500 . ?
C32 N13 1.298(11) . ?
C32 N15 1.341(10) . ?
C32 H32 0.9500 . ?
C33 C38 1.375(11) . ?
C33 C34 1.401(10) . ?
C33 N19 1.441(10) . ?
C34 C35 1.363(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(11) . ?
C36 N20 1.423(10) . ?
C37 C38 1.374(11) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 N18 1.292(11) . ?
C39 N19 1.346(11) . ?
C39 H39 0.9500 . ?
C40 N17 1.289(10) . ?
C40 N19 1.365(9) . ?
C40 H40 0.9500 . ?
Cd1 N9 2.284(7) . ?
Cd1 N5 2.316(7) . ?
Cd1 N1 2.350(6) . ?
Cd1 N4 2.444(6) 2_645 ?
Cd1 I1 2.9526(9) . ?
Cd1 I2 2.9992(8) . ?
Cd2 N13 2.295(7) . ?
Cd2 N17 2.315(6) . ?
Cd2 N16 2.494(6) 3_665 ?
Cd2 N20 2.515(7) 3_775 ?
Cd2 I2 2.9160(9) . ?
Cd2 I1 2.9991(9) . ?
Cd3 I4 2.7582(10) . ?
Cd3 I6 2.7768(10) . ?
Cd3 I5 2.7795(10) . ?
Cd3 I3 2.8069(9) . ?
N1 N2 1.383(9) . ?
N4 Cd1 2.444(6) 2_655 ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
N5 N6 1.392(9) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N9 N10 1.390(9) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
N13 N14 1.391(9) . ?
N16 Cd2 2.494(6) 3_665 ?
N16 H16A 0.9200 . ?
N16 H16B 0.9200 . ?
N17 N18 1.378(9) . ?
N20 Cd2 2.515(7) 3_775 ?
N20 H20A 0.8800 . ?
N20 H20B 0.8800 . ?

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
C2 C1 C6 121.7(8) . . ?
C2 C1 N3 119.5(7) . . ?
C6 C1 N3 118.7(7) . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.4(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.9(7) . . ?
C3 C4 N4 120.2(7) . . ?
C5 C4 N4 120.8(7) . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 119.2(8) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N2 C7 N3 111.0(7) . . ?
N2 C7 H7 124.5 . . ?
N3 C7 H7 124.5 . . ?
N1 C8 N3 110.7(8) . . ?
N1 C8 H8 124.7 . . ?
N3 C8 H8 124.7 . . ?
C14 C9 C10 119.5(8) . . ?
C14 C9 N7 121.8(8) . . ?
C10 C9 N7 118.7(7) . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0(8) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N8 C12 C11 119.9(9) . . ?
N8 C12 C13 121.5(8) . . ?
C11 C12 C13 118.5(8) . . ?
C14 C13 C12 121.0(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C9 C14 C13 121.0(8) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N6 C15 N7 110.8(8) . . ?
N6 C15 H15 124.6 . . ?
N7 C15 H15 124.6 . . ?
N5 C16 N7 112.3(8) . . ?
N5 C16 H16 123.8 . . ?
N7 C16 H16 123.8 . . ?
C22 C17 C18 120.1(8) . . ?
C22 C17 N11 120.4(8) . . ?
C18 C17 N11 119.5(8) . . ?
C19 C18 C17 119.2(8) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 121.7(8) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 N12 121.9(8) . . ?
C19 C20 C21 118.0(8) . . ?
N12 C20 C21 120.0(8) . . ?
C22 C21 C20 120.6(9) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C17 C22 C21 120.5(9) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
N10 C23 N11 112.2(7) . . ?
N10 C23 H23 123.9 . . ?
N11 C23 H23 123.9 . . ?
N9 C24 N11 111.0(7) . . ?
N9 C24 H24 124.5 . . ?
N11 C24 H24 124.5 . . ?
C30 C25 C26 121.5(8) . . ?
C30 C25 N15 120.5(7) . . ?
C26 C25 N15 117.9(7) . . ?
C25 C26 C27 118.7(8) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C28 120.1(8) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.3(8) . . ?
C29 C28 N16 121.8(7) . . ?
C27 C28 N16 118.8(7) . . ?
C28 C29 C30 120.9(8) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.5(8) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
N14 C31 N15 110.3(8) . . ?
N14 C31 H31 124.9 . . ?
N15 C31 H31 124.9 . . ?
N13 C32 N15 110.8(8) . . ?
N13 C32 H32 124.6 . . ?
N15 C32 H32 124.6 . . ?
C38 C33 C34 120.2(8) . . ?
C38 C33 N19 121.2(7) . . ?
C34 C33 N19 118.7(7) . . ?
C35 C34 C33 118.0(8) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C34 C35 C36 122.9(7) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C37 118.3(7) . . ?
C35 C36 N20 120.9(7) . . ?
C37 C36 N20 120.8(7) . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
N18 C39 N19 113.2(8) . . ?
N18 C39 H39 123.4 . . ?
N19 C39 H39 123.4 . . ?
N17 C40 N19 110.8(7) . . ?
N17 C40 H40 124.6 . . ?
N19 C40 H40 124.6 . . ?
N9 Cd1 N5 176.4(2) . . ?
N9 Cd1 N1 89.8(2) . . ?
N5 Cd1 N1 88.1(2) . . ?
N9 Cd1 N4 93.5(2) . 2_645 ?
N5 Cd1 N4 83.3(2) . 2_645 ?
N1 Cd1 N4 82.1(2) . 2_645 ?
N9 Cd1 I1 94.46(18) . . ?
N5 Cd1 I1 88.70(17) . . ?
N1 Cd1 I1 97.25(17) . . ?
N4 Cd1 I1 171.98(15) 2_645 . ?
N9 Cd1 I2 92.19(17) . . ?
N5 Cd1 I2 89.30(17) . . ?
N1 Cd1 I2 168.92(17) . . ?
N4 Cd1 I2 86.94(16) 2_645 . ?
I1 Cd1 I2 93.47(2) . . ?
N13 Cd2 N17 169.3(2) . . ?
N13 Cd2 N16 93.8(2) . 3_665 ?
N17 Cd2 N16 84.0(2) . 3_665 ?
N13 Cd2 N20 80.7(2) . 3_775 ?
N17 Cd2 N20 88.9(2) . 3_775 ?
N16 Cd2 N20 89.8(2) 3_665 3_775 ?
N13 Cd2 I2 95.15(17) . . ?
N17 Cd2 I2 95.08(17) . . ?
N16 Cd2 I2 85.46(16) 3_665 . ?
N20 Cd2 I2 173.47(16) 3_775 . ?
N13 Cd2 I1 91.13(16) . . ?
N17 Cd2 I1 91.15(17) . . ?
N16 Cd2 I1 175.05(15) 3_665 . ?
N20 Cd2 I1 90.88(17) 3_775 . ?
I2 Cd2 I1 94.22(2) . . ?
I4 Cd3 I6 110.26(3) . . ?
I4 Cd3 I5 107.41(3) . . ?
I6 Cd3 I5 112.90(3) . . ?
I4 Cd3 I3 110.74(3) . . ?
I6 Cd3 I3 108.46(3) . . ?
I5 Cd3 I3 107.04(3) . . ?
Cd1 I1 Cd2 85.82(2) . . ?
Cd2 I2 Cd1 86.47(2) . . ?
C8 N1 N2 107.8(6) . . ?
C8 N1 Cd1 133.0(6) . . ?
N2 N1 Cd1 118.9(5) . . ?
C7 N2 N1 106.2(7) . . ?
C8 N3 C7 104.2(7) . . ?
C8 N3 C1 127.9(7) . . ?
C7 N3 C1 127.8(7) . . ?
C4 N4 Cd1 114.9(5) . 2_655 ?
C4 N4 H4A 108.5 . . ?
Cd1 N4 H4A 108.5 2_655 . ?
C4 N4 H4B 108.5 . . ?
Cd1 N4 H4B 108.5 2_655 . ?
H4A N4 H4B 107.5 . . ?
C16 N5 N6 107.0(7) . . ?
C16 N5 Cd1 133.4(6) . . ?
N6 N5 Cd1 119.4(5) . . ?
C15 N6 N5 106.1(7) . . ?
C16 N7 C15 103.7(7) . . ?
C16 N7 C9 128.9(7) . . ?
C15 N7 C9 127.4(7) . . ?
C12 N8 H8A 120.0 . . ?
C12 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C24 N9 N10 108.0(7) . . ?
C24 N9 Cd1 129.3(6) . . ?
N10 N9 Cd1 120.1(5) . . ?
C23 N10 N9 105.2(7) . . ?
C24 N11 C23 103.7(7) . . ?
C24 N11 C17 127.1(7) . . ?
C23 N11 C17 129.1(7) . . ?
C20 N12 H12A 120.0 . . ?
C20 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C32 N13 N14 107.5(7) . . ?
C32 N13 Cd2 133.3(6) . . ?
N14 N13 Cd2 118.7(5) . . ?
C31 N14 N13 106.9(7) . . ?
C32 N15 C31 104.6(7) . . ?
C32 N15 C25 127.7(7) . . ?
C31 N15 C25 127.8(7) . . ?
C28 N16 Cd2 118.1(4) . 3_665 ?
C28 N16 H16A 107.8 . . ?
Cd2 N16 H16A 107.8 3_665 . ?
C28 N16 H16B 107.8 . . ?
Cd2 N16 H16B 107.8 3_665 . ?
H16A N16 H16B 107.1 . . ?
C40 N17 N18 108.2(7) . . ?
C40 N17 Cd2 129.0(5) . . ?
N18 N17 Cd2 121.4(5) . . ?
C39 N18 N17 105.1(7) . . ?
C39 N19 C40 102.7(7) . . ?
C39 N19 C33 129.9(7) . . ?
C40 N19 C33 127.3(7) . . ?
C36 N20 Cd2 115.5(5) . 3_775 ?
C36 N20 H20A 120.0 . . ?
Cd2 N20 H20A 76.9 3_775 . ?
C36 N20 H20B 120.0 . . ?
Cd2 N20 H20B 78.3 3_775 . ?
H20A N20 H20B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.556
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.195
_database_code_depnum_ccdc_archive 'CCDC 990493'
