
data_global


data_p1
#TrackingRef 'web_deposit_cif_file_0_DiSun_1351585149.p1-3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H14 Br4 Cd N6 O5'
_chemical_formula_weight         886.44

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   10.7437(14)
_cell_length_b                   11.9023(15)
_cell_length_c                   12.0615(16)
_cell_angle_alpha                90.789(2)
_cell_angle_beta                 108.826(2)
_cell_angle_gamma                110.710(2)
_cell_volume                     1351.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    6.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4508
_exptl_absorpt_correction_T_max  0.6135
_exptl_absorpt_process_details   sadabs

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6503
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4686
_reflns_number_gt                3723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4686
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.33754(3) 0.33253(3) 0.12797(3) 0.02190(10) Uani 1 1 d . . .
Br1 Br 0.58100(7) 0.05898(5) 0.35015(5) 0.0609(2) Uani 1 1 d . . .
Br2 Br 0.53170(7) -0.22619(5) 0.38344(5) 0.05562(19) Uani 1 1 d . . .
Br3 Br 0.12029(6) -0.38064(4) -0.07396(4) 0.04052(15) Uani 1 1 d . . .
Br4 Br 0.19420(6) -0.08908(5) -0.11824(4) 0.03840(15) Uani 1 1 d . . .
C1 C 0.1427(5) 0.3060(4) 0.3021(4) 0.0258(10) Uani 1 1 d . . .
H1 H 0.1243 0.3747 0.2800 0.031 Uiso 1 1 calc R . .
C2 C 0.2142(6) 0.1595(5) 0.3142(5) 0.0434(14) Uani 1 1 d . . .
H2 H 0.2566 0.1075 0.3005 0.052 Uiso 1 1 calc R . .
C3 C 0.1470(6) 0.1481(5) 0.3928(4) 0.0408(13) Uani 1 1 d . . .
H3 H 0.1341 0.0887 0.4420 0.049 Uiso 1 1 calc R . .
C4 C 0.0308(5) 0.2727(4) 0.4555(4) 0.0268(10) Uani 1 1 d . . .
C5 C 0.0702(5) 0.2601(4) 0.5739(4) 0.0323(12) Uani 1 1 d . . .
H5 H 0.1438 0.2337 0.6087 0.039 Uiso 1 1 calc R . .
C6 C -0.0023(5) 0.2874(4) 0.6400(4) 0.0293(11) Uani 1 1 d . . .
C7 C -0.1099(5) 0.3288(4) 0.5912(4) 0.0285(11) Uani 1 1 d . . .
H7 H -0.1571 0.3468 0.6372 0.034 Uiso 1 1 calc R . .
C8 C -0.1471(4) 0.3432(4) 0.4724(4) 0.0238(10) Uani 1 1 d . . .
C9 C -0.0774(4) 0.3151(4) 0.4039(4) 0.0255(10) Uani 1 1 d . . .
H9 H -0.1026 0.3244 0.3243 0.031 Uiso 1 1 calc R . .
C10 C 0.1612(5) 0.3229(5) 0.8500(4) 0.0387(13) Uani 1 1 d . . .
H10 H 0.2400 0.3826 0.8415 0.046 Uiso 1 1 calc R . .
C11 C 0.0259(6) 0.1941(6) 0.9229(5) 0.0557(17) Uani 1 1 d . . .
H11 H -0.0062 0.1468 0.9762 0.067 Uiso 1 1 calc R . .
C12 C -0.0511(6) 0.1877(6) 0.8104(5) 0.0608(18) Uani 1 1 d . . .
H12 H -0.1457 0.1372 0.7718 0.073 Uiso 1 1 calc R . .
C13 C -0.3164(5) 0.4415(4) 0.4774(4) 0.0340(12) Uani 1 1 d . . .
H13 H -0.2832 0.4680 0.5583 0.041 Uiso 1 1 calc R . .
C14 C -0.4277(5) 0.4533(5) 0.3947(4) 0.0367(13) Uani 1 1 d . . .
H14 H -0.4834 0.4924 0.4090 0.044 Uiso 1 1 calc R . .
C15 C -0.3455(5) 0.3581(4) 0.3046(4) 0.0286(11) Uani 1 1 d . . .
H15 H -0.3326 0.3168 0.2458 0.034 Uiso 1 1 calc R . .
C16 C 0.4092(5) 0.0949(4) 0.1014(4) 0.0266(11) Uani 1 1 d . . .
C17 C 0.3832(5) -0.0368(4) 0.1175(4) 0.0234(10) Uani 1 1 d . . .
C18 C 0.4539(5) -0.0669(4) 0.2229(4) 0.0299(11) Uani 1 1 d . . .
C19 C 0.4314(5) -0.1867(4) 0.2397(4) 0.0293(11) Uani 1 1 d . . .
C20 C 0.3326(5) -0.2810(4) 0.1491(4) 0.0224(10) Uani 1 1 d . . .
C21 C 0.2607(4) -0.2509(4) 0.0435(4) 0.0215(10) Uani 1 1 d . . .
C22 C 0.2869(5) -0.1310(4) 0.0272(4) 0.0230(10) Uani 1 1 d . . .
C23 C 0.2992(5) -0.4129(4) 0.1712(4) 0.0257(10) Uani 1 1 d . . .
N1 N 0.2118(4) 0.2586(3) 0.2568(3) 0.0272(9) Uani 1 1 d . . .
N2 N 0.1015(4) 0.2429(3) 0.3848(3) 0.0256(9) Uani 1 1 d . . .
N3 N 0.0349(4) 0.2694(4) 0.7621(3) 0.0322(10) Uani 1 1 d . . .
N4 N 0.1589(4) 0.2799(4) 0.9490(3) 0.0334(10) Uani 1 1 d . . .
N5 N -0.2614(4) 0.3830(3) 0.4196(3) 0.0228(8) Uani 1 1 d . . .
N6 N -0.4475(4) 0.3990(3) 0.2858(3) 0.0299(9) Uani 1 1 d . . .
O1 O 0.5101(4) 0.1514(3) 0.0713(3) 0.0459(10) Uani 1 1 d . . .
O1W O 0.4902(4) 0.3623(3) 0.0139(3) 0.0553(11) Uani 1 1 d . . .
H1WA H 0.5159 0.3021 0.0146 0.083 Uiso 1 1 d R . .
H1WB H 0.4451 0.3671 -0.0573 0.083 Uiso 1 1 d R . .
O2 O 0.3257(4) 0.1346(3) 0.1252(3) 0.0372(8) Uani 1 1 d . . .
O3 O 0.3609(3) -0.4679(3) 0.1324(3) 0.0340(8) Uani 1 1 d . . .
O4 O 0.2168(4) -0.4520(3) 0.2249(3) 0.0389(9) 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 2.274(4) 1_554 y
Cd1 O3 2.296(3) 1_565 y
Cd1 O2 2.313(3) . y
Cd1 N6 2.326(4) 1_655 y
Cd1 N1 2.359(4) . y
Cd1 O1W 2.402(3) . y
Br1 C18 1.898(4) . ?
Br2 C19 1.887(4) . ?
Br3 C21 1.892(4) . ?
Br4 C22 1.889(4) . ?
C1 N1 1.310(5) . ?
C1 N2 1.351(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(7) . ?
C2 N1 1.380(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 C9 1.396(6) . ?
C4 N2 1.425(5) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(6) . ?
C6 N3 1.437(5) . ?
C7 C8 1.388(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(6) . ?
C8 N5 1.433(5) . ?
C9 H9 0.9300 . ?
C10 N4 1.310(6) . ?
C10 N3 1.346(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.326(7) . ?
C11 N4 1.361(6) . ?
C11 H11 0.9300 . ?
C12 N3 1.367(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.340(6) . ?
C13 N5 1.366(5) . ?
C13 H13 0.9300 . ?
C14 N6 1.374(6) . ?
C14 H14 0.9300 . ?
C15 N6 1.308(5) . ?
C15 N5 1.348(5) . ?
C15 H15 0.9300 . ?
C16 O1 1.226(5) . ?
C16 O2 1.255(5) . ?
C16 C17 1.518(6) . ?
C17 C18 1.380(6) . ?
C17 C22 1.390(6) . ?
C18 C19 1.389(6) . ?
C19 C20 1.398(6) . ?
C20 C21 1.386(6) . ?
C20 C23 1.529(6) . ?
C21 C22 1.384(6) . ?
C23 O4 1.227(5) . ?
C23 O3 1.259(5) . ?
N4 Cd1 2.274(4) 1_556 ?
N6 Cd1 2.326(4) 1_455 ?
O1W H1WA 0.8528 . ?
O1W H1WB 0.8529 . ?
O3 Cd1 2.296(3) 1_545 ?

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 O3 91.52(13) 1_554 1_565 y
N4 Cd1 O2 90.15(13) 1_554 . y
O3 Cd1 O2 177.22(12) 1_565 . y
N4 Cd1 N6 167.22(13) 1_554 1_655 y
O3 Cd1 N6 86.85(12) 1_565 1_655 y
O2 Cd1 N6 91.03(13) . 1_655 y
N4 Cd1 N1 101.82(14) 1_554 . y
O3 Cd1 N1 103.73(12) 1_565 . y
O2 Cd1 N1 78.09(12) . . y
N6 Cd1 N1 90.87(13) 1_655 . y
N4 Cd1 O1W 84.82(14) 1_554 . y
O3 Cd1 O1W 91.06(11) 1_565 . y
O2 Cd1 O1W 86.88(11) . . y
N6 Cd1 O1W 82.55(13) 1_655 . y
N1 Cd1 O1W 163.50(12) . . y
N1 C1 N2 111.7(4) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
C3 C2 N1 111.1(4) . . ?
C3 C2 H2 124.4 . . ?
N1 C2 H2 124.4 . . ?
C2 C3 N2 105.2(4) . . ?
C2 C3 H3 127.4 . . ?
N2 C3 H3 127.4 . . ?
C5 C4 C9 120.8(4) . . ?
C5 C4 N2 119.8(4) . . ?
C9 C4 N2 119.4(4) . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 N3 119.6(4) . . ?
C5 C6 N3 118.5(4) . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 N5 120.0(4) . . ?
C7 C8 N5 119.7(4) . . ?
C8 C9 C4 119.5(4) . . ?
C8 C9 H9 120.3 . . ?
C4 C9 H9 120.3 . . ?
N4 C10 N3 111.3(5) . . ?
N4 C10 H10 124.3 . . ?
N3 C10 H10 124.3 . . ?
C12 C11 N4 110.2(5) . . ?
C12 C11 H11 124.9 . . ?
N4 C11 H11 124.9 . . ?
C11 C12 N3 106.9(5) . . ?
C11 C12 H12 126.5 . . ?
N3 C12 H12 126.5 . . ?
C14 C13 N5 106.5(4) . . ?
C14 C13 H13 126.8 . . ?
N5 C13 H13 126.8 . . ?
C13 C14 N6 110.0(4) . . ?
C13 C14 H14 125.0 . . ?
N6 C14 H14 125.0 . . ?
N6 C15 N5 111.7(4) . . ?
N6 C15 H15 124.2 . . ?
N5 C15 H15 124.2 . . ?
O1 C16 O2 127.3(4) . . ?
O1 C16 C17 117.9(4) . . ?
O2 C16 C17 114.8(4) . . ?
C18 C17 C22 117.7(4) . . ?
C18 C17 C16 120.9(4) . . ?
C22 C17 C16 121.3(4) . . ?
C17 C18 C19 121.9(4) . . ?
C17 C18 Br1 118.9(3) . . ?
C19 C18 Br1 119.1(3) . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 Br2 121.4(3) . . ?
C20 C19 Br2 118.7(3) . . ?
C21 C20 C19 118.2(4) . . ?
C21 C20 C23 121.8(4) . . ?
C19 C20 C23 119.9(4) . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 Br3 121.8(3) . . ?
C20 C21 Br3 117.1(3) . . ?
C21 C22 C17 121.1(4) . . ?
C21 C22 Br4 121.4(3) . . ?
C17 C22 Br4 117.6(3) . . ?
O4 C23 O3 128.0(4) . . ?
O4 C23 C20 116.4(4) . . ?
O3 C23 C20 115.6(4) . . ?
C1 N1 C2 104.6(4) . . ?
C1 N1 Cd1 130.3(3) . . ?
C2 N1 Cd1 124.6(3) . . ?
C1 N2 C3 107.4(4) . . ?
C1 N2 C4 126.5(4) . . ?
C3 N2 C4 126.0(4) . . ?
C10 N3 C12 106.1(4) . . ?
C10 N3 C6 127.9(4) . . ?
C12 N3 C6 125.9(4) . . ?
C10 N4 C11 105.5(4) . . ?
C10 N4 Cd1 128.3(3) . 1_556 ?
C11 N4 Cd1 126.2(3) . 1_556 ?
C15 N5 C13 106.6(4) . . ?
C15 N5 C8 126.4(4) . . ?
C13 N5 C8 126.7(4) . . ?
C15 N6 C14 105.2(4) . . ?
C15 N6 Cd1 127.1(3) . 1_455 ?
C14 N6 Cd1 123.7(3) . 1_455 ?
Cd1 O1W H1WA 109.2 . . ?
Cd1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.4 . . ?
C16 O2 Cd1 126.5(3) . . ?
C23 O3 Cd1 130.3(3) . 1_545 ?

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
O1W H1WB O3 0.85 2.47 2.777(5) 102.4 2_655
O1W H1WA O1 0.85 1.92 2.675(5) 147.5 .

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.102

data_global




data_p2
#TrackingRef 'web_deposit_cif_file_0_DiSun_1351585149.p1-3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H22 Br8 Cd N6 O10'
_chemical_formula_weight         1414.25

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   12.5908(13)
_cell_length_b                   12.7757(14)
_cell_length_c                   13.7370(15)
_cell_angle_alpha                86.559(2)
_cell_angle_beta                 80.567(2)
_cell_angle_gamma                72.878(2)
_cell_volume                     2083.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    8.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3705
_exptl_absorpt_correction_T_max  0.4922
_exptl_absorpt_process_details   sadabs

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10148
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7161
_reflns_number_gt                4986
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0342P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7161
_refine_ls_number_parameters     528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.002
_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 0.20321(3) -0.19524(3) 1.12590(3) 0.02474(12) Uani 1 1 d . . .
Br1 Br -0.06686(6) 0.13452(6) 1.29917(5) 0.0489(2) Uani 1 1 d . . .
Br2 Br -0.14806(5) 0.25837(5) 1.51484(5) 0.03664(18) Uani 1 1 d . . .
Br3 Br -0.05350(5) -0.25683(5) 0.89760(5) 0.03752(18) Uani 1 1 d . . .
Br4 Br -0.21925(5) -0.41251(6) 0.88562(5) 0.04056(19) Uani 1 1 d . . .
Br5 Br 0.82593(6) -0.23128(6) 0.50394(6) 0.0499(2) Uani 1 1 d . . .
Br6 Br 0.73371(6) -0.07140(6) 0.70099(6) 0.0502(2) Uani 1 1 d . . .
Br7 Br 0.40301(6) -0.28688(7) 0.82843(6) 0.0567(2) Uani 1 1 d . . .
Br8 Br 0.50253(7) -0.45358(7) 0.63547(6) 0.0638(3) Uani 1 1 d . . .
C1 C 0.2304(5) 0.0205(5) 0.9945(5) 0.0270(14) Uani 1 1 d . . .
H1 H 0.2728 0.0403 1.0357 0.032 Uiso 1 1 calc R . .
C2 C 0.1356(6) -0.0635(6) 0.9311(5) 0.0468(19) Uani 1 1 d . . .
H2 H 0.0992 -0.1146 0.9208 0.056 Uiso 1 1 calc R . .
C3 C 0.1397(5) 0.0223(5) 0.8725(5) 0.0390(17) Uani 1 1 d . . .
H3 H 0.1077 0.0415 0.8152 0.047 Uiso 1 1 calc R . .
C4 C 0.2229(4) 0.1755(4) 0.8748(4) 0.0212(13) Uani 1 1 d . . .
C5 C 0.1470(4) 0.2482(5) 0.8223(4) 0.0239(14) Uani 1 1 d . . .
H5 H 0.0825 0.2322 0.8116 0.029 Uiso 1 1 calc R . .
C6 C 0.1677(4) 0.3442(4) 0.7861(4) 0.0206(13) Uani 1 1 d . . .
C7 C 0.2635(5) 0.3680(5) 0.8018(4) 0.0274(14) Uani 1 1 d . . .
H7 H 0.2780 0.4326 0.7769 0.033 Uiso 1 1 calc R . .
C8 C 0.3370(4) 0.2952(5) 0.8546(5) 0.0250(14) Uani 1 1 d . . .
C9 C 0.3180(5) 0.1987(5) 0.8933(4) 0.0248(14) Uani 1 1 d . . .
H9 H 0.3676 0.1511 0.9305 0.030 Uiso 1 1 calc R . .
C10 C 0.0086(5) 0.3987(5) 0.6906(5) 0.0302(15) Uani 1 1 d . . .
H10 H -0.0065 0.3315 0.6927 0.036 Uiso 1 1 calc R . .
C11 C 0.0009(6) 0.5694(6) 0.6617(5) 0.0451(18) Uani 1 1 d . . .
H11 H -0.0228 0.6416 0.6396 0.054 Uiso 1 1 calc R . .
C12 C 0.0843(5) 0.5270(5) 0.7124(5) 0.0392(17) Uani 1 1 d . . .
H12 H 0.1314 0.5635 0.7314 0.047 Uiso 1 1 calc R . .
C13 C 0.5405(5) 0.2414(5) 0.8618(5) 0.0396(18) Uani 1 1 d . . .
H13 H 0.5539 0.1681 0.8471 0.047 Uiso 1 1 calc R . .
C14 C 0.4531(5) 0.4134(5) 0.8915(5) 0.0365(17) Uani 1 1 d . . .
H14 H 0.3979 0.4804 0.9004 0.044 Uiso 1 1 calc R . .
C15 C 0.5638(5) 0.3931(5) 0.8982(5) 0.0405(18) Uani 1 1 d . . .
H15 H 0.5975 0.4443 0.9138 0.049 Uiso 1 1 calc R . .
C16 C 0.0806(6) -0.1079(5) 1.3091(5) 0.0317(15) Uani 1 1 d . . .
C17 C 0.0391(4) -0.0516(4) 1.4086(4) 0.0216(13) Uani 1 1 d . . .
C18 C -0.0283(5) 0.0586(5) 1.4146(4) 0.0269(14) Uani 1 1 d . . .
C19 C -0.0654(4) 0.1083(4) 1.5057(4) 0.0199(13) Uani 1 1 d . . .
C20 C 0.1415(5) -0.3586(4) 1.0175(5) 0.0288(15) Uani 1 1 d . . .
C21 C 0.0689(4) -0.4327(5) 1.0071(4) 0.0226(14) Uani 1 1 d . . .
C22 C -0.0235(5) -0.3970(4) 0.9574(4) 0.0243(14) Uani 1 1 d . . .
C23 C -0.0919(4) -0.4629(5) 0.9515(4) 0.0213(13) Uani 1 1 d . . .
C24 C 0.5390(5) -0.1253(6) 0.8420(5) 0.0399(17) Uani 1 1 d . . .
C25 C 0.5791(5) -0.1958(5) 0.7512(5) 0.0304(15) Uani 1 1 d . . .
C26 C 0.6695(5) -0.1829(5) 0.6815(5) 0.0347(16) Uani 1 1 d . . .
C27 C 0.7088(5) -0.2509(5) 0.6019(5) 0.0327(15) Uani 1 1 d . . .
C28 C 0.6641(5) -0.3370(5) 0.5907(5) 0.0310(15) Uani 1 1 d . . .
C29 C 0.5723(5) -0.3466(5) 0.6584(5) 0.0351(16) Uani 1 1 d . . .
C30 C 0.5286(5) -0.2756(5) 0.7363(5) 0.0332(15) Uani 1 1 d . . .
C31 C 0.7187(5) -0.4214(5) 0.5086(5) 0.0348(16) Uani 1 1 d . . .
C32 C 0.6336(11) 0.0219(10) 0.3920(9) 0.138(5) Uani 1 1 d . . .
H32A H 0.6199 -0.0033 0.4588 0.207 Uiso 1 1 calc R . .
H32B H 0.5990 0.0995 0.3884 0.207 Uiso 1 1 calc R . .
H32C H 0.7131 0.0061 0.3707 0.207 Uiso 1 1 calc R . .
C33 C 0.4328(8) -0.2252(8) 0.4071(7) 0.086(3) Uani 1 1 d . . .
H33A H 0.4280 -0.2823 0.3672 0.130 Uiso 1 1 calc R . .
H33B H 0.3794 -0.1575 0.3924 0.130 Uiso 1 1 calc R . .
H33C H 0.4165 -0.2436 0.4756 0.130 Uiso 1 1 calc R . .
N1 N 0.1926(4) -0.0665(4) 1.0089(4) 0.0292(12) Uani 1 1 d . . .
N2 N 0.1995(4) 0.0765(4) 0.9126(4) 0.0240(11) Uani 1 1 d . . .
N3 N 0.0889(4) 0.4205(4) 0.7318(4) 0.0260(12) Uani 1 1 d . . .
N4 N -0.0444(4) 0.4867(4) 0.6476(4) 0.0350(13) Uani 1 1 d . . .
H4 H -0.0990 0.4927 0.6154 0.042 Uiso 1 1 calc R . .
N5 N 0.6179(4) 0.2847(4) 0.8780(4) 0.0325(13) Uani 1 1 d . . .
N6 N 0.4389(4) 0.3164(4) 0.8691(4) 0.0268(12) Uani 1 1 d . . .
O1 O 0.1713(4) -0.0981(4) 1.2635(3) 0.0459(12) Uani 1 1 d . . .
O2 O 0.0240(4) -0.1598(4) 1.2801(3) 0.0481(13) Uani 1 1 d . . .
O3 O 0.1086(3) -0.3018(4) 1.0954(3) 0.0413(12) Uani 1 1 d . . .
O4 O 0.2219(4) -0.3595(4) 0.9541(3) 0.0458(13) Uani 1 1 d . . .
O5 O 0.5742(5) -0.1547(5) 0.9174(4) 0.080(2) Uani 1 1 d . . .
O6 O 0.4663(4) -0.0287(4) 0.8337(4) 0.0579(14) Uani 1 1 d . . .
H6 H 0.4523 -0.0197 0.7770 0.087 Uiso 1 1 calc R . .
O7 O 0.7973(4) -0.4996(4) 0.5331(4) 0.0501(13) Uani 1 1 d . . .
O8 O 0.6816(4) -0.4065(4) 0.4304(3) 0.0453(12) Uani 1 1 d . . .
O9 O 0.5896(7) -0.0292(5) 0.3332(5) 0.095(2) Uani 1 1 d . . .
H9A H 0.5736 -0.0813 0.3632 0.143 Uiso 1 1 calc R . .
O10 O 0.5411(5) -0.2137(5) 0.3870(5) 0.0810(19) Uani 1 1 d . . .
H10A H 0.5859 -0.2723 0.3682 0.097 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.153(4) . y
Cd1 N5 2.198(5) 2_657 y
Cd1 N1 2.220(5) . y
Cd1 O1 2.239(4) . y
Br1 C18 1.866(6) . ?
Br2 C19 1.894(5) . ?
Br3 C22 1.885(6) . ?
Br4 C23 1.899(5) . ?
Br5 C27 1.891(6) . ?
Br6 C26 1.884(6) . ?
Br7 C30 1.892(6) . ?
Br8 C29 1.894(6) . ?
C1 N1 1.324(7) . ?
C1 N2 1.346(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.329(9) . ?
C2 N1 1.374(8) . ?
C2 H2 0.9300 . ?
C3 N2 1.356(7) . ?
C3 H3 0.9300 . ?
C4 C9 1.380(7) . ?
C4 C5 1.385(8) . ?
C4 N2 1.431(7) . ?
C5 C6 1.375(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(7) . ?
C6 N3 1.441(7) . ?
C7 C8 1.371(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(8) . ?
C8 N6 1.434(6) . ?
C9 H9 0.9300 . ?
C10 N4 1.291(7) . ?
C10 N3 1.338(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.319(9) . ?
C11 N4 1.376(8) . ?
C11 H11 0.9300 . ?
C12 N3 1.358(8) . ?
C12 H12 0.9300 . ?
C13 N5 1.307(7) . ?
C13 N6 1.347(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(7) . ?
C14 N6 1.363(7) . ?
C14 H14 0.9300 . ?
C15 N5 1.374(7) . ?
C15 H15 0.9300 . ?
C16 O2 1.228(7) . ?
C16 O1 1.247(7) . ?
C16 C17 1.525(8) . ?
C17 C19 1.379(7) 2_558 ?
C17 C18 1.414(8) . ?
C18 C19 1.384(8) . ?
C19 C17 1.379(7) 2_558 ?
C20 O4 1.220(7) . ?
C20 O3 1.270(7) . ?
C20 C21 1.524(7) . ?
C21 C23 1.386(8) 2_547 ?
C21 C22 1.393(8) . ?
C22 C23 1.383(7) . ?
C23 C21 1.386(8) 2_547 ?
C24 O5 1.190(8) . ?
C24 O6 1.313(8) . ?
C24 C25 1.510(8) . ?
C25 C30 1.392(8) . ?
C25 C26 1.405(9) . ?
C26 C27 1.370(8) . ?
C27 C28 1.402(8) . ?
C28 C29 1.390(8) . ?
C28 C31 1.537(8) . ?
C29 C30 1.378(8) . ?
C31 O8 1.224(7) . ?
C31 O7 1.256(7) . ?
C32 O9 1.344(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O10 1.395(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N4 H4 0.8600 . ?
N5 Cd1 2.198(5) 2_657 ?
O6 H6 0.8200 . ?
O9 H9A 0.8200 . ?
O10 H10A 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 N5 111.28(17) . 2_657 y
O3 Cd1 N1 108.50(18) . . y
N5 Cd1 N1 107.23(19) 2_657 . y
O3 Cd1 O1 125.60(16) . . y
N5 Cd1 O1 100.52(18) 2_657 . y
N1 Cd1 O1 102.23(17) . . y
N1 C1 N2 111.3(5) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
C3 C2 N1 110.8(6) . . ?
C3 C2 H2 124.6 . . ?
N1 C2 H2 124.6 . . ?
C2 C3 N2 106.7(6) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C9 C4 C5 121.1(5) . . ?
C9 C4 N2 120.0(5) . . ?
C5 C4 N2 118.9(5) . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 N3 120.0(5) . . ?
C7 C6 N3 119.8(5) . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 122.2(5) . . ?
C7 C8 N6 120.1(5) . . ?
C9 C8 N6 117.6(5) . . ?
C4 C9 C8 117.6(5) . . ?
C4 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
N4 C10 N3 108.5(5) . . ?
N4 C10 H10 125.8 . . ?
N3 C10 H10 125.8 . . ?
C12 C11 N4 107.1(6) . . ?
C12 C11 H11 126.5 . . ?
N4 C11 H11 126.5 . . ?
C11 C12 N3 107.5(6) . . ?
C11 C12 H12 126.2 . . ?
N3 C12 H12 126.2 . . ?
N5 C13 N6 111.4(6) . . ?
N5 C13 H13 124.3 . . ?
N6 C13 H13 124.3 . . ?
C15 C14 N6 106.5(5) . . ?
C15 C14 H14 126.7 . . ?
N6 C14 H14 126.7 . . ?
C14 C15 N5 109.0(5) . . ?
C14 C15 H15 125.5 . . ?
N5 C15 H15 125.5 . . ?
O2 C16 O1 125.0(6) . . ?
O2 C16 C17 118.6(6) . . ?
O1 C16 C17 116.5(5) . . ?
C19 C17 C18 119.1(5) 2_558 . ?
C19 C17 C16 120.3(5) 2_558 . ?
C18 C17 C16 120.5(5) . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 Br1 121.1(4) . . ?
C17 C18 Br1 119.3(4) . . ?
C17 C19 C18 121.2(5) 2_558 . ?
C17 C19 Br2 118.3(4) 2_558 . ?
C18 C19 Br2 120.4(4) . . ?
O4 C20 O3 127.5(5) . . ?
O4 C20 C21 119.4(5) . . ?
O3 C20 C21 113.0(5) . . ?
C23 C21 C22 118.0(5) 2_547 . ?
C23 C21 C20 120.9(5) 2_547 . ?
C22 C21 C20 121.1(5) . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 Br3 120.5(4) . . ?
C21 C22 Br3 118.6(4) . . ?
C22 C23 C21 121.0(5) . 2_547 ?
C22 C23 Br4 120.6(4) . . ?
C21 C23 Br4 118.3(4) 2_547 . ?
O5 C24 O6 121.2(6) . . ?
O5 C24 C25 121.4(6) . . ?
O6 C24 C25 117.4(6) . . ?
C30 C25 C26 119.0(5) . . ?
C30 C25 C24 120.7(6) . . ?
C26 C25 C24 120.3(6) . . ?
C27 C26 C25 119.9(6) . . ?
C27 C26 Br6 121.8(5) . . ?
C25 C26 Br6 118.4(5) . . ?
C26 C27 C28 121.3(6) . . ?
C26 C27 Br5 120.7(5) . . ?
C28 C27 Br5 118.0(4) . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 C31 121.1(6) . . ?
C27 C28 C31 120.7(5) . . ?
C30 C29 C28 121.0(6) . . ?
C30 C29 Br8 120.8(5) . . ?
C28 C29 Br8 118.0(4) . . ?
C29 C30 C25 120.4(6) . . ?
C29 C30 Br7 121.5(5) . . ?
C25 C30 Br7 118.1(4) . . ?
O8 C31 O7 128.3(6) . . ?
O8 C31 C28 118.4(6) . . ?
O7 C31 C28 113.2(6) . . ?
O9 C32 H32A 109.5 . . ?
O9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O10 C33 H33A 109.5 . . ?
O10 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O10 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 C2 104.3(5) . . ?
C1 N1 Cd1 133.4(4) . . ?
C2 N1 Cd1 122.3(4) . . ?
C1 N2 C3 107.0(5) . . ?
C1 N2 C4 127.2(5) . . ?
C3 N2 C4 125.8(5) . . ?
C10 N3 C12 108.0(5) . . ?
C10 N3 C6 126.2(5) . . ?
C12 N3 C6 125.7(5) . . ?
C10 N4 C11 108.9(5) . . ?
C10 N4 H4 125.6 . . ?
C11 N4 H4 125.6 . . ?
C13 N5 C15 106.0(5) . . ?
C13 N5 Cd1 125.0(4) . 2_657 ?
C15 N5 Cd1 129.0(4) . 2_657 ?
C13 N6 C14 107.0(5) . . ?
C13 N6 C8 125.1(5) . . ?
C14 N6 C8 127.9(5) . . ?
C16 O1 Cd1 104.9(4) . . ?
C20 O3 Cd1 118.8(4) . . ?
C24 O6 H6 109.5 . . ?
C32 O9 H9A 109.5 . . ?
C33 O10 H10A 109.5 . . ?

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
O6 H6 O9 0.82 1.71 2.514(8) 167.1 2_656
O10 H10A O8 0.82 2.02 2.675(7) 137.0 .
N4 H4 O7 0.86 1.84 2.696(6) 173.0 1_465
O9 H9A O10 0.82 1.85 2.639(9) 160.3 .

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.129

data_global


data_p3
#TrackingRef 'web_deposit_cif_file_0_DiSun_1351585149.p1-3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H26 Br8 Cd2 N12 O9'
_chemical_formula_weight         1754.87

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   13.5703(10)
_cell_length_b                   14.4080(11)
_cell_length_c                   19.4879(15)
_cell_angle_alpha                93.9370(10)
_cell_angle_beta                 109.8560(10)
_cell_angle_gamma                93.5050(10)
_cell_volume                     3560.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_absorpt_coefficient_mu    5.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_T_max  0.6841
_exptl_absorpt_process_details   sadabs

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17054
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12129
_reflns_number_gt                7583
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0940P)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         12129
_refine_ls_number_parameters     747
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1715
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.05790(4) 0.54529(4) 0.79859(3) 0.02740(17) Uani 1 1 d . . .
Cd2 Cd 0.52834(5) 1.11492(4) 0.40842(3) 0.03137(18) Uani 1 1 d . . .
C1 C 0.8819(7) 0.5829(6) 0.8750(5) 0.040(2) Uani 1 1 d . . .
H1 H 0.8279 0.5659 0.8306 0.048 Uiso 1 1 calc R . .
C2 C 1.0337(7) 0.6006(8) 0.9605(5) 0.050(3) Uani 1 1 d . . .
H2 H 1.1051 0.5972 0.9855 0.060 Uiso 1 1 calc R . .
C3 C 0.9665(7) 0.6399(8) 0.9917(5) 0.051(3) Uani 1 1 d . . .
H3 H 0.9828 0.6680 1.0392 0.062 Uiso 1 1 calc R . .
C4 C 0.7740(6) 0.6674(6) 0.9375(5) 0.035(2) Uani 1 1 d . . .
C5 C 0.7532(6) 0.6729(6) 1.0044(4) 0.034(2) Uani 1 1 d . . .
H5 H 0.7980 0.6496 1.0459 0.041 Uiso 1 1 calc R . .
C6 C 0.6620(6) 0.7151(6) 1.0059(4) 0.0311(19) Uani 1 1 d . . .
C7 C 0.5919(6) 0.7466(6) 0.9422(5) 0.037(2) Uani 1 1 d . . .
H7 H 0.5319 0.7733 0.9437 0.045 Uiso 1 1 calc R . .
C8 C 0.6126(6) 0.7378(6) 0.8768(5) 0.034(2) Uani 1 1 d . . .
C9 C 0.7038(6) 0.6977(6) 0.8738(5) 0.036(2) Uani 1 1 d . . .
H9 H 0.7170 0.6916 0.8300 0.043 Uiso 1 1 calc R . .
C10 C 0.5645(7) 0.8116(6) 0.7561(4) 0.034(2) Uani 1 1 d . . .
H10 H 0.6327 0.8244 0.7565 0.041 Uiso 1 1 calc R . .
C11 C 0.4301(6) 0.7634(7) 0.7900(5) 0.045(2) Uani 1 1 d . . .
H11 H 0.3898 0.7400 0.8162 0.054 Uiso 1 1 calc R . .
C12 C 0.3931(7) 0.7994(7) 0.7228(5) 0.045(2) Uani 1 1 d . . .
H12 H 0.3224 0.8018 0.6952 0.054 Uiso 1 1 calc R . .
C13 C 0.7086(8) 0.7108(8) 1.1423(5) 0.057(3) Uani 1 1 d . . .
H13 H 0.7742 0.6887 1.1504 0.069 Uiso 1 1 calc R . .
C14 C 0.5710(9) 0.7598(9) 1.1573(6) 0.075(4) Uani 1 1 d . . .
H14 H 0.5236 0.7798 1.1789 0.090 Uiso 1 1 calc R . .
C15 C 0.5534(9) 0.7547(10) 1.0854(6) 0.076(4) Uani 1 1 d . . .
H15 H 0.4922 0.7683 1.0493 0.091 Uiso 1 1 calc R . .
C16 C 0.8851(7) 0.5999(7) 0.6429(5) 0.045(2) Uani 1 1 d . . .
H16 H 0.9087 0.5522 0.6196 0.054 Uiso 1 1 calc R . .
C17 C 0.8664(7) 0.6982(6) 0.7270(5) 0.042(2) Uani 1 1 d . . .
H17 H 0.8757 0.7302 0.7722 0.051 Uiso 1 1 calc R . .
C18 C 0.7987(7) 0.7186(6) 0.6595(5) 0.040(2) Uani 1 1 d . . .
H18 H 0.7530 0.7655 0.6518 0.049 Uiso 1 1 calc R . .
C19 C 0.7652(7) 0.4308(6) 0.3619(5) 0.042(2) Uani 1 1 d . . .
H19 H 0.7335 0.3991 0.3901 0.050 Uiso 1 1 calc R . .
C20 C 0.8116(7) 0.3937(6) 0.3163(5) 0.039(2) Uani 1 1 d . . .
H20 H 0.8168 0.3301 0.3081 0.047 Uiso 1 1 calc R . .
C21 C 0.8268(6) 0.5445(6) 0.3097(4) 0.032(2) Uani 1 1 d . . .
H21 H 0.8433 0.6031 0.2972 0.039 Uiso 1 1 calc R . .
C22 C 0.7532(6) 0.6010(6) 0.4037(4) 0.0283(18) Uani 1 1 d . . .
C23 C 0.7774(6) 0.5879(6) 0.4800(4) 0.0308(19) Uani 1 1 d . . .
H23 H 0.7964 0.5309 0.4977 0.037 Uiso 1 1 calc R . .
C24 C 0.7713(6) 0.6638(6) 0.5263(4) 0.0285(19) Uani 1 1 d . . .
C25 C 0.7379(6) 0.7504(6) 0.5009(4) 0.031(2) Uani 1 1 d . . .
H25 H 0.7348 0.8003 0.5328 0.038 Uiso 1 1 calc R . .
C26 C 0.7094(6) 0.7575(6) 0.4241(4) 0.0280(18) Uani 1 1 d . . .
C27 C 0.7165(6) 0.6836(6) 0.3765(4) 0.034(2) Uani 1 1 d . . .
H27 H 0.6966 0.6896 0.3265 0.040 Uiso 1 1 calc R . .
C28 C 0.6284(7) 0.9116(7) 0.4270(5) 0.044(2) Uani 1 1 d . . .
H28 H 0.6103 0.9043 0.4684 0.053 Uiso 1 1 calc R . .
C29 C 0.6885(7) 0.8838(6) 0.3374(5) 0.040(2) Uani 1 1 d . . .
H29 H 0.7187 0.8557 0.3060 0.048 Uiso 1 1 calc R . .
C30 C 0.6498(7) 0.9691(6) 0.3312(5) 0.042(2) Uani 1 1 d . . .
H30 H 0.6487 1.0084 0.2951 0.050 Uiso 1 1 calc R . .
C31 C 0.5351(7) 1.3066(6) 0.4590(5) 0.038(2) Uani 1 1 d . . .
C32 C 0.5173(7) 1.4063(6) 0.4801(5) 0.038(2) Uani 1 1 d . . .
C33 C 0.4820(7) 1.4703(6) 0.4263(5) 0.042(2) Uani 1 1 d . . .
C34 C 0.4656(7) 1.5634(6) 0.4460(5) 0.040(2) Uani 1 1 d . . .
C35 C 1.3017(7) 0.5808(7) 0.9147(5) 0.037(2) Uani 1 1 d . . .
C36 C 1.4045(5) 0.5372(6) 0.9594(4) 0.0248(18) Uani 1 1 d . . .
C37 C 1.4722(6) 0.5070(6) 0.9247(4) 0.0289(19) Uani 1 1 d . . .
C38 C 1.5668(6) 0.4692(6) 0.9648(5) 0.034(2) Uani 1 1 d . . .
C39 C 0.9791(8) 0.3331(8) 0.7654(7) 0.057(3) Uani 1 1 d . . .
C40 C 0.9038(6) 0.2465(6) 0.7315(5) 0.039(2) Uani 1 1 d . . .
C41 C 0.8150(7) 0.2304(6) 0.7511(5) 0.040(2) Uani 1 1 d . . .
C42A C 0.7589(16) 0.1411(15) 0.7370(11) 0.034(4) Uani 0.50 1 d PU . .
C42B C 0.7272(16) 0.1618(15) 0.7021(12) 0.036(4) Uani 0.50 1 d PU . .
C43A C 0.7797(12) 0.0710(10) 0.6922(9) 0.032(3) Uani 0.50 1 d PDU . .
C43B C 0.7316(12) 0.1118(11) 0.6430(10) 0.038(4) Uani 0.50 1 d PDU . .
C44A C 0.8700(15) 0.0890(13) 0.6689(12) 0.040(4) Uani 0.50 1 d PU . .
C44B C 0.8315(16) 0.1234(14) 0.6269(12) 0.046(4) Uani 0.50 1 d PU . .
C45 C 0.9223(8) 0.1813(8) 0.6805(7) 0.069(4) Uani 1 1 d . . .
C46A C 0.7155(11) -0.0241(9) 0.6711(8) 0.038(4) Uani 0.50 1 d PDU . .
C46B C 0.6409(11) 0.0438(9) 0.5914(8) 0.046(5) Uani 0.50 1 d PDU . .
N1 N 0.9828(5) 0.5670(5) 0.8881(4) 0.0362(18) Uani 1 1 d . . .
N2 N 0.8683(5) 0.6278(5) 0.9356(4) 0.0350(17) Uani 1 1 d . . .
N3 N 0.6416(5) 0.7258(5) 1.0743(4) 0.0374(17) Uani 1 1 d . . .
N4 N 0.6700(7) 0.7312(6) 1.1961(4) 0.059(2) Uani 1 1 d . . .
N5 N 0.5396(5) 0.7691(5) 0.8110(4) 0.0354(17) Uani 1 1 d . . .
N6 N 0.4775(5) 0.8318(5) 0.7024(4) 0.0309(16) Uani 1 1 d . . .
N7 N 0.9189(6) 0.6200(5) 0.7150(4) 0.045(2) Uani 1 1 d . . .
N8 N 0.8108(5) 0.6577(5) 0.6062(3) 0.0344(17) Uani 1 1 d . . .
N9 N 0.7754(5) 0.5283(4) 0.3575(3) 0.0265(15) Uani 1 1 d . . .
N10 N 0.8506(5) 0.4625(4) 0.2830(3) 0.0264(15) Uani 1 1 d . . .
N11 N 0.6763(5) 0.8456(5) 0.3968(4) 0.0313(16) Uani 1 1 d . . .
N12 N 0.6115(6) 0.9869(5) 0.3895(4) 0.0424(19) Uani 1 1 d . . .
O1 O 1.2190(4) 0.5274(4) 0.8921(3) 0.0336(14) Uani 1 1 d . . .
O1W O 1.1220(5) 0.7169(5) 0.8284(4) 0.0593(19) Uani 1 1 d . . .
H1WA H 1.0852 0.7440 0.8500 0.071 Uiso 1 1 d R . .
H1WB H 1.1862 0.7226 0.8561 0.071 Uiso 1 1 d R . .
O2 O 1.3126(5) 0.6679(5) 0.9102(4) 0.0570(19) Uani 1 1 d . . .
O3 O 0.9599(7) 0.4041(5) 0.7297(6) 0.085(3) Uani 1 1 d . . .
O4 O 1.0493(6) 0.3280(7) 0.8279(5) 0.104(3) Uani 1 1 d . . .
O5 O 0.4563(5) 1.2464(4) 0.4393(4) 0.0465(16) Uani 1 1 d . . .
O6 O 0.6263(5) 1.2891(5) 0.4612(4) 0.064(2) Uani 1 1 d . . .
O7 O 0.6327(5) -0.0337(5) 0.6131(4) 0.0470(16) Uani 1 1 d D . .
O8A O 0.7473(9) -0.0843(9) 0.7185(7) 0.046(3) Uiso 0.50 1 d PD . .
O8B O 0.5922(9) 0.0842(9) 0.5339(7) 0.050(3) Uiso 0.50 1 d PD . .
Br1 Br 0.46257(10) 1.42973(8) 0.32622(6) 0.0593(3) Uani 1 1 d . . .
Br2 Br 0.42159(10) 1.65020(8) 0.37358(6) 0.0646(3) Uani 1 1 d . . .
Br3 Br 1.43528(7) 0.51498(7) 0.82020(5) 0.0431(3) Uani 1 1 d . . .
Br4 Br 1.65911(7) 0.42373(8) 0.91599(5) 0.0521(3) Uani 1 1 d . . .
Br5 Br 1.04481(9) 0.20150(9) 0.65475(9) 0.0873(5) Uani 1 1 d . . .
Br6A Br 0.90105(19) -0.00860(16) 0.61038(16) 0.0638(7) Uani 0.50 1 d PU . .
Br6B Br 0.8438(2) 0.0412(3) 0.5487(2) 0.1110(13) Uani 0.50 1 d PU . .
Br7 Br 0.79206(9) 0.31693(9) 0.82032(7) 0.0760(4) Uani 1 1 d . . .
Br8B Br 0.6036(3) 0.1404(3) 0.72929(16) 0.0511(8) Uani 0.50 1 d PU . .
Br8A Br 0.6383(3) 0.1187(3) 0.7647(2) 0.0758(11) Uani 0.50 1 d PU . .


_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 N1 2.314(6) . y
Cd1 N10 2.328(6) 2_766 y
Cd1 O1 2.365(5) . y
Cd1 N7 2.403(7) . y
Cd1 O3 2.407(8) . y
Cd1 O1W 2.531(7) . y
Cd2 N12 2.292(7) . y
Cd2 O7 2.306(6) 2_666 y
Cd2 O5 2.318(6) . y
Cd2 N6 2.320(6) 2_676 y
Cd2 O8B 2.383(13) 1_565 y
C1 N1 1.342(10) . ?
C1 N2 1.380(11) . ?
C1 H1 0.9300 . ?
C2 N1 1.380(11) . ?
C2 C3 1.385(12) . ?
C2 H2 0.9300 . ?
C3 N2 1.399(10) . ?
C3 H3 0.9300 . ?
C4 C9 1.400(11) . ?
C4 C5 1.424(11) . ?
C4 N2 1.443(9) . ?
C5 C6 1.420(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(11) . ?
C6 N3 1.451(10) . ?
C7 C8 1.393(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(10) . ?
C8 N5 1.450(10) . ?
C9 H9 0.9300 . ?
C10 N6 1.349(10) . ?
C10 N5 1.393(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(12) . ?
C11 N5 1.396(10) . ?
C11 H11 0.9300 . ?
C12 N6 1.399(11) . ?
C12 H12 0.9300 . ?
C13 N4 1.345(11) . ?
C13 N3 1.368(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.335(14) . ?
C14 N4 1.402(12) . ?
C14 H14 0.9300 . ?
C15 N3 1.370(11) . ?
C15 H15 0.9300 . ?
C16 N7 1.326(11) . ?
C16 N8 1.385(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(12) . ?
C17 N7 1.416(11) . ?
C17 H17 0.9300 . ?
C18 N8 1.374(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.353(11) . ?
C19 N9 1.415(10) . ?
C19 H19 0.9300 . ?
C20 N10 1.393(10) . ?
C20 H20 0.9300 . ?
C21 N10 1.358(10) . ?
C21 N9 1.363(9) . ?
C21 H21 0.9300 . ?
C22 C27 1.388(11) . ?
C22 C23 1.437(11) . ?
C22 N9 1.447(9) . ?
C23 C24 1.394(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.418(11) . ?
C24 N8 1.474(9) . ?
C25 C26 1.427(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(11) . ?
C26 N11 1.448(10) . ?
C27 H27 0.9300 . ?
C28 N12 1.339(11) . ?
C28 N11 1.390(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(11) . ?
C29 N11 1.370(10) . ?
C29 H29 0.9300 . ?
C30 N12 1.416(10) . ?
C30 H30 0.9300 . ?
C31 O6 1.264(10) . ?
C31 O5 1.267(10) . ?
C31 C32 1.523(12) . ?
C32 C34 1.413(12) 2_686 ?
C32 C33 1.423(12) . ?
C33 C34 1.421(12) . ?
C33 Br1 1.921(9) . ?
C34 C32 1.413(12) 2_686 ?
C34 Br2 1.916(9) . ?
C35 O1 1.249(10) . ?
C35 O2 1.267(10) . ?
C35 C36 1.567(10) . ?
C36 C37 1.385(10) . ?
C36 C38 1.406(11) 2_867 ?
C37 C38 1.420(10) . ?
C37 Br3 1.939(8) . ?
C38 C36 1.406(11) 2_867 ?
C38 Br4 1.930(7) . ?
C39 O3 1.267(14) . ?
C39 O4 1.276(14) . ?
C39 C40 1.520(13) . ?
C40 C45 1.415(13) . ?
C41 C42A 1.41(2) . ?
C41 C42B 1.50(2) . ?
C41 Br7 1.890(8) . ?
C42A C43A 1.39(2) . ?
C42A Br8A 1.91(2) . ?
C42A Br8B 2.06(2) . ?
C42B C43B 1.34(3) . ?
C42B C43A 1.56(3) . ?
C42B Br8B 1.94(2) . ?
C42B Br8A 2.08(2) . ?
C43A C43B 1.18(2) . ?
C43A C44A 1.46(2) . ?
C43A C46A 1.530(9) . ?
C43B C44B 1.49(2) . ?
C43B C46B 1.536(10) . ?
C44A C45 1.43(2) . ?
C44B C45 1.48(2) . ?
C45 Br5 1.905(9) . ?
C46A O7 1.286(13) . ?
C46A O8A 1.296(14) . ?
C46B O7 1.232(13) . ?
C46B O8B 1.291(14) . ?
N6 Cd2 2.320(6) 2_676 ?
N10 Cd1 2.328(6) 2_766 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O7 Cd2 2.306(6) 2_666 ?
O8B Cd2 2.383(13) 1_545 ?

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
N1 Cd1 N10 173.0(2) . 2_766 y
N1 Cd1 O1 88.5(2) . . y
N10 Cd1 O1 87.1(2) 2_766 . y
N1 Cd1 N7 90.2(2) . . y
N10 Cd1 N7 92.0(2) 2_766 . y
O1 Cd1 N7 159.7(2) . . y
N1 Cd1 O3 101.7(3) . . y
N10 Cd1 O3 85.2(2) 2_766 . y
O1 Cd1 O3 116.4(3) . . y
N7 Cd1 O3 83.7(3) . . y
N1 Cd1 O1W 85.9(3) . . y
N10 Cd1 O1W 88.1(2) 2_766 . y
O1 Cd1 O1W 82.9(2) . . y
N7 Cd1 O1W 76.8(2) . . y
O3 Cd1 O1W 159.1(3) . . y
N12 Cd2 O7 95.6(3) . 2_666 y
N12 Cd2 O5 174.3(2) . . y
O7 Cd2 O5 87.2(2) 2_666 . y
N12 Cd2 N6 92.2(2) . 2_676 y
O7 Cd2 N6 106.2(2) 2_666 2_676 y
O5 Cd2 N6 91.7(2) . 2_676 y
N12 Cd2 O8B 84.8(3) . 1_565 y
O7 Cd2 O8B 92.9(3) 2_666 1_565 y
O5 Cd2 O8B 90.1(3) . 1_565 y
N6 Cd2 O8B 160.9(3) 2_676 1_565 y
N1 C1 N2 111.6(8) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
N1 C2 C3 112.3(7) . . ?
N1 C2 H2 123.9 . . ?
C3 C2 H2 123.9 . . ?
C2 C3 N2 104.1(8) . . ?
C2 C3 H3 127.9 . . ?
N2 C3 H3 127.9 . . ?
C9 C4 C5 121.2(7) . . ?
C9 C4 N2 120.0(7) . . ?
C5 C4 N2 118.8(7) . . ?
C6 C5 C4 118.0(7) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C7 C6 C5 120.9(7) . . ?
C7 C6 N3 120.0(7) . . ?
C5 C6 N3 119.1(7) . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 N5 119.9(7) . . ?
C9 C8 N5 119.4(7) . . ?
C4 C9 C8 119.3(7) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N6 C10 N5 111.6(7) . . ?
N6 C10 H10 124.2 . . ?
N5 C10 H10 124.2 . . ?
C12 C11 N5 106.8(8) . . ?
C12 C11 H11 126.6 . . ?
N5 C11 H11 126.6 . . ?
C11 C12 N6 110.0(7) . . ?
C11 C12 H12 125.0 . . ?
N6 C12 H12 125.0 . . ?
N4 C13 N3 113.2(8) . . ?
N4 C13 H13 123.4 . . ?
N3 C13 H13 123.4 . . ?
C15 C14 N4 111.5(8) . . ?
C15 C14 H14 124.3 . . ?
N4 C14 H14 124.3 . . ?
C14 C15 N3 107.7(9) . . ?
C14 C15 H15 126.1 . . ?
N3 C15 H15 126.1 . . ?
N7 C16 N8 112.6(7) . . ?
N7 C16 H16 123.7 . . ?
N8 C16 H16 123.7 . . ?
C18 C17 N7 108.0(8) . . ?
C18 C17 H17 126.0 . . ?
N7 C17 H17 126.0 . . ?
N8 C18 C17 108.3(7) . . ?
N8 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
C20 C19 N9 105.0(7) . . ?
C20 C19 H19 127.5 . . ?
N9 C19 H19 127.5 . . ?
C19 C20 N10 111.6(8) . . ?
C19 C20 H20 124.2 . . ?
N10 C20 H20 124.2 . . ?
N10 C21 N9 110.2(7) . . ?
N10 C21 H21 124.9 . . ?
N9 C21 H21 124.9 . . ?
C27 C22 C23 120.9(7) . . ?
C27 C22 N9 121.0(7) . . ?
C23 C22 N9 117.9(6) . . ?
C24 C23 C22 117.5(7) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 123.0(7) . . ?
C23 C24 N8 119.0(7) . . ?
C25 C24 N8 117.7(7) . . ?
C24 C25 C26 116.8(7) . . ?
C24 C25 H25 121.6 . . ?
C26 C25 H25 121.6 . . ?
C27 C26 C25 121.6(7) . . ?
C27 C26 N11 120.4(7) . . ?
C25 C26 N11 117.9(7) . . ?
C22 C27 C26 119.9(7) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N12 C28 N11 111.9(7) . . ?
N12 C28 H28 124.0 . . ?
N11 C28 H28 124.0 . . ?
C30 C29 N11 110.0(7) . . ?
C30 C29 H29 125.0 . . ?
N11 C29 H29 125.0 . . ?
C29 C30 N12 107.6(7) . . ?
C29 C30 H30 126.2 . . ?
N12 C30 H30 126.2 . . ?
O6 C31 O5 124.1(8) . . ?
O6 C31 C32 118.6(8) . . ?
O5 C31 C32 117.3(8) . . ?
C34 C32 C33 118.6(8) 2_686 . ?
C34 C32 C31 120.2(8) 2_686 . ?
C33 C32 C31 121.2(8) . . ?
C34 C33 C32 121.3(8) . . ?
C34 C33 Br1 120.3(7) . . ?
C32 C33 Br1 118.4(6) . . ?
C32 C34 C33 120.1(8) 2_686 . ?
C32 C34 Br2 118.8(7) 2_686 . ?
C33 C34 Br2 121.1(7) . . ?
O1 C35 O2 128.2(7) . . ?
O1 C35 C36 116.5(8) . . ?
O2 C35 C36 115.1(8) . . ?
C37 C36 C38 118.1(6) . 2_867 ?
C37 C36 C35 119.9(7) . . ?
C38 C36 C35 121.9(6) 2_867 . ?
C36 C37 C38 120.7(7) . . ?
C36 C37 Br3 119.2(5) . . ?
C38 C37 Br3 120.1(6) . . ?
C36 C38 C37 121.3(6) 2_867 . ?
C36 C38 Br4 118.1(5) 2_867 . ?
C37 C38 Br4 120.7(6) . . ?
O3 C39 O4 127.6(11) . . ?
O3 C39 C40 115.2(10) . . ?
O4 C39 C40 117.1(11) . . ?
C41 C40 C45 119.2(8) . . ?
C41 C40 C39 119.6(8) . . ?
C45 C40 C39 121.3(8) . . ?
C40 C41 C42A 121.1(10) . . ?
C40 C41 C42B 118.0(10) . . ?
C40 C41 Br7 118.9(6) . . ?
C42A C41 Br7 117.7(9) . . ?
C42B C41 Br7 120.9(9) . . ?
C42B C42A C43A 87(3) . . ?
C42B C42A C41 81(3) . . ?
C43A C42A C41 120.6(15) . . ?
C41 C42A C43B 104.1(13) . . ?
C42B C42A Br8A 92(3) . . ?
C43A C42A Br8A 117.4(14) . . ?
C41 C42A Br8A 121.2(13) . . ?
C43B C42A Br8A 112.3(12) . . ?
C43A C42A Br8B 114.8(14) . . ?
C41 C42A Br8B 115.2(12) . . ?
C43B C42A Br8B 95.3(11) . . ?
C42A C42B C43B 110(3) . . ?
C42A C42B C41 68(3) . . ?
C43B C42B C41 123.9(16) . . ?
C42A C42B C43A 63(2) . . ?
C41 C42B C43A 105.6(14) . . ?
C42A C42B Br8B 88(3) . . ?
C43B C42B Br8B 118.2(15) . . ?
C41 C42B Br8B 117.8(13) . . ?
C43A C42B Br8B 113.6(13) . . ?
C42A C42B Br8A 66(2) . . ?
C43B C42B Br8A 124.2(15) . . ?
C41 C42B Br8A 107.0(12) . . ?
C43A C42B Br8A 101.1(12) . . ?
C44A C44B C45 67.7(18) . . ?
C44A C44B C43B 92(2) . . ?
C45 C44B C43B 118.6(14) . . ?
C44A C44B C43A 52.5(16) . . ?
C45 C44B C43A 98.0(13) . . ?
C44A C44B Br6B 98.8(18) . . ?
C45 C44B Br6B 122.9(12) . . ?
C43B C44B Br6B 117.2(13) . . ?
C43A C44B Br6B 117.3(12) . . ?
C44A C44B Br6A 58.6(15) . . ?
C45 C44B Br6A 102.5(12) . . ?
C43B C44B Br6A 115.3(13) . . ?
C43A C44B Br6A 90.2(10) . . ?
C40 C45 C44A 117.9(11) . . ?
C40 C45 C44B 118.7(10) . . ?
C40 C45 Br5 119.5(7) . . ?
C44A C45 Br5 119.4(9) . . ?
C44B C45 Br5 117.2(10) . . ?
O7 C46A O8A 127.1(12) . . ?
O7 C46A C43A 118.2(12) . . ?
O8A C46A C43A 114.4(13) . . ?
O8A C46A C46B 166.7(12) . . ?
C43A C46A C46B 78.7(10) . . ?
O7 C46B O8B 135.8(14) . . ?
O7 C46B C43B 115.2(13) . . ?
O8B C46B C43B 109.0(13) . . ?
O8B C46B C46A 175.0(13) . . ?
C43B C46B C46A 73.6(10) . . ?
C1 N1 C2 104.5(7) . . ?
C1 N1 Cd1 124.5(6) . . ?
C2 N1 Cd1 126.8(5) . . ?
C1 N2 C3 107.5(7) . . ?
C1 N2 C4 126.1(7) . . ?
C3 N2 C4 125.8(7) . . ?
C13 N3 C15 105.3(8) . . ?
C13 N3 C6 126.7(7) . . ?
C15 N3 C6 128.0(8) . . ?
C13 N4 C14 102.2(8) . . ?
C10 N5 C11 106.2(7) . . ?
C10 N5 C8 127.0(7) . . ?
C11 N5 C8 126.8(7) . . ?
C10 N6 C12 105.4(6) . . ?
C10 N6 Cd2 126.0(5) . 2_676 ?
C12 N6 Cd2 127.9(5) . 2_676 ?
C16 N7 C17 105.4(7) . . ?
C16 N7 Cd1 123.4(5) . . ?
C17 N7 Cd1 130.7(6) . . ?
C18 N8 C16 105.7(7) . . ?
C18 N8 C24 127.6(6) . . ?
C16 N8 C24 125.6(6) . . ?
C21 N9 C19 108.0(6) . . ?
C21 N9 C22 124.0(7) . . ?
C19 N9 C22 127.2(6) . . ?
C21 N10 C20 105.2(6) . . ?
C21 N10 Cd1 122.8(5) . 2_766 ?
C20 N10 Cd1 132.0(5) . 2_766 ?
C29 N11 C28 104.9(7) . . ?
C29 N11 C26 127.8(6) . . ?
C28 N11 C26 127.3(7) . . ?
C28 N12 C30 105.5(7) . . ?
C28 N12 Cd2 128.4(6) . . ?
C30 N12 Cd2 126.0(5) . . ?
C35 O1 Cd1 129.0(5) . . ?
Cd1 O1W H1WA 109.5 . . ?
Cd1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.8 . . ?
C39 O3 Cd1 112.9(8) . . ?
C31 O5 Cd2 101.4(5) . . ?
C46B O7 C46A 98.7(10) . . ?
C46B O7 Cd2 122.2(8) . 2_666 ?
C46A O7 Cd2 129.7(8) . 2_666 ?
C46B O8B Cd2 159.1(11) . 1_545 ?
Br6B Br6A C44A 85.1(7) . . ?
Br6B Br6A C44B 58.7(6) . . ?
Br6A Br6B C44B 81.1(7) . . ?
Br6A Br6B C44A 55.8(5) . . ?
Br8A Br8B C42B 89.4(8) . . ?
Br8B Br8A C42A 89.8(8) . . ?
Br8B Br8A C42B 68.4(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
O1W H1WB O2 0.85 1.93 2.703(9) 150.6 .

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         2.860
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.163

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.006 0.000 0.000 965 215 ' '
_platon_squeeze_details          
;
;





