# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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#  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. 
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#  fide research purposes only. It may contain copyright material 
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data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 917116'
#TrackingRef 'all.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H10 Cd N5 O9'
_chemical_formula_weight         612.77
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+3/4, -y+5/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+5/4, -y+3/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+5/4, -y+5/4, z+1/4'
_cell_length_a                   21.501(4)
_cell_length_b                   26.510(8)
_cell_length_c                   30.067(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17138(7)
_cell_formula_units_Z            24
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7271
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21054
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5494
_reflns_number_gt                4276
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0994P)^2^+114.8203P] where P=(Fo^2^+2Fc^2^)/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   0.00
_refine_ls_number_reflns         5494
_refine_ls_number_parameters     422
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.0000 0.0000 0.00222(3) 0.0315(3) Uani 1 2 d S . .
Cd1 Cd -0.58546(3) -0.25061(3) 0.14260(3) 0.0394(2) Uani 1 1 d . . .
O1 O -0.4978(5) -0.2193(4) 0.1063(4) 0.072(3) Uani 1 1 d . . .
O2 O -0.5832(5) -0.1990(5) 0.0712(5) 0.083(4) Uani 1 1 d . . .
O3 O -0.3253(7) -0.0917(6) -0.0572(7) 0.115(6) Uani 1 1 d . . .
O4 O -0.4057(5) -0.0427(5) -0.0686(5) 0.095(4) Uani 1 1 d . . .
O5 O -0.5860(4) -0.3272(4) 0.0882(4) 0.057(3) Uani 1 1 d . . .
O6 O -0.6707(4) -0.2888(4) 0.1118(4) 0.065(3) Uani 1 1 d . . .
O7 O -0.7657(5) -0.4769(5) -0.0534(4) 0.064(3) Uani 1 1 d . . .
O8 O -0.8356(7) -0.4223(6) -0.0498(6) 0.107(6) Uani 1 1 d . . .
O9 O -0.0806(5) -0.0315(6) 0.0433(5) 0.098(5) Uani 1 1 d . B .
O10 O 0.0020(5) -0.0708(5) 0.0624(5) 0.073(4) Uani 1 1 d . B .
O11 O -0.1753(5) -0.2321(5) 0.1957(4) 0.074(4) Uani 1 1 d . . .
O12 O -0.2387(6) -0.1706(5) 0.2081(4) 0.078(4) Uani 1 1 d . . .
C1 C -0.4892(6) -0.1660(5) 0.0427(5) 0.046(3) Uani 1 1 d . . .
C2 C -0.5181(8) -0.1341(7) 0.0149(8) 0.094(7) Uani 1 1 d . . .
H2A H -0.5620 -0.1305 0.0167 0.113 Uiso 1 1 calc R . .
C3 C -0.4839(9) -0.1052(7) -0.0176(7) 0.091(6) Uani 1 1 d . . .
C4 C -0.4228(7) -0.1100(6) -0.0190(6) 0.064(4) Uani 1 1 d . . .
C5 C -0.3916(8) -0.1422(7) 0.0118(7) 0.085(6) Uani 1 1 d . . .
H5A H -0.3475 -0.1436 0.0127 0.102 Uiso 1 1 calc R . .
C6 C -0.4268(9) -0.1709(6) 0.0401(6) 0.080(5) Uani 1 1 d . . .
H6A H -0.4067 -0.1951 0.0585 0.095 Uiso 1 1 calc R . .
C7 C -0.5254(6) -0.1960(4) 0.0772(5) 0.044(3) Uani 1 1 d . . .
C8 C -0.3821(10) -0.0771(6) -0.0505(5) 0.074(5) Uani 1 1 d . . .
C9 C -0.6827(6) -0.3528(6) 0.0569(5) 0.059(4) Uani 1 1 d D A .
C10 C -0.7457(7) -0.3418(8) 0.0485(8) 0.118(11) Uani 1 1 d D . .
C11 C -0.7785(8) -0.3722(8) 0.0195(8) 0.106(8) Uani 1 1 d . A .
H11A H -0.8210 -0.3647 0.0141 0.127 Uiso 1 1 calc R . .
C12 C -0.7528(7) -0.4120(7) -0.0016(7) 0.070(5) Uani 1 1 d . . .
C13 C -0.6888(6) -0.4250(5) 0.0079(4) 0.044(3) Uani 1 1 d . A .
H13A H -0.6699 -0.4538 -0.0052 0.053 Uiso 1 1 calc R . .
C14 C -0.6569(5) -0.3952(5) 0.0357(4) 0.044(3) Uani 1 1 d D . .
C15 C -0.6442(6) -0.3208(5) 0.0868(5) 0.052(4) Uani 1 1 d . . .
C16 C -0.7886(7) -0.4380(6) -0.0379(5) 0.059(4) Uani 1 1 d . . .
C17 C -0.0948(8) -0.0943(6) 0.0955(6) 0.055(4) Uani 1 1 d . B .
C18 C -0.1548(7) -0.0835(6) 0.1051(5) 0.054(4) Uani 1 1 d . . .
C19 C -0.1876(7) -0.1138(6) 0.1368(5) 0.053(4) Uani 1 1 d . B .
C20 C -0.1610(7) -0.1549(6) 0.1543(4) 0.050(4) Uani 1 1 d . . .
C21 C -0.1000(8) -0.1674(6) 0.1437(6) 0.068(5) Uani 1 1 d . B .
H21A H -0.0809 -0.1963 0.1563 0.082 Uiso 1 1 calc R . .
C22 C -0.0673(8) -0.1367(6) 0.1139(6) 0.065(5) Uani 1 1 d . . .
H22A H -0.0257 -0.1450 0.1062 0.078 Uiso 1 1 calc R B .
C23 C -0.0510(11) -0.0647(6) 0.0649(5) 0.071(6) Uani 1 1 d . . .
C24 C -0.1917(7) -0.1891(6) 0.1867(6) 0.053(4) Uani 1 1 d U . .
N1 N -0.5176(11) -0.0757(8) -0.0475(8) 0.136(7) Uiso 1 1 d . . .
H1A H -0.4974 -0.0614 -0.0687 0.163 Uiso 1 1 d R . .
H1B H -0.5573 -0.0724 -0.0458 0.163 Uiso 1 1 d R . .
N2 N -0.776(2) -0.3011(15) 0.0651(14) 0.146(11) Uiso 0.50 1 d PD A 1
H2B H -0.8229 -0.2888 0.0588 0.175 Uiso 0.50 1 d PR A 1
H2C H -0.7641 -0.2755 0.0868 0.175 Uiso 0.50 1 d PR A 1
N3 N -0.1883(10) -0.0417(8) 0.0916(8) 0.057(6) Uiso 0.50 1 d P B 1
H3B H -0.2327 -0.0296 0.1021 0.068 Uiso 0.50 1 d PR B 1
H3C H -0.1771 -0.0137 0.0720 0.068 Uiso 0.50 1 d PR B 1
H14A H -0.6220 -0.3968 0.0432 0.068 Uiso 0.50 1 d PR B 1
H19A H -0.2348 -0.1000 0.1453 0.068 Uiso 0.50 1 d PR B 1
N2' N -0.5916(13) -0.4021(14) 0.0451(15) 0.146(11) Uiso 0.50 1 d PD A 2
H2'A H -0.5861 -0.3879 0.0720 0.175 Uiso 0.50 1 d PR A 2
H2'B H -0.5701 -0.4299 0.0376 0.175 Uiso 0.50 1 d PR A 2
N3' N -0.2493(14) -0.0996(11) 0.1387(13) 0.089(8) Uiso 0.50 1 d P B 2
H3'A H -0.2620 -0.0735 0.1218 0.107 Uiso 0.50 1 d PR B 2
H3'B H -0.2764 -0.1154 0.1567 0.107 Uiso 0.50 1 d PR B 2
H10A H -0.7640 -0.3091 0.0583 0.107 Uiso 0.50 1 d PR B 2
H18A H -0.1790 -0.0563 0.0889 0.107 Uiso 0.50 1 d PR B 2
N4 N -0.3711(17) 0.0267(15) 0.1122(15) 0.408(16) Uiso 1 1 d D . .
O13 O -0.3121(17) -0.0336(18) 0.1445(17) 0.408(16) Uiso 1 1 d D . .
C25 C -0.3338(17) 0.0112(17) 0.1450(15) 0.408(16) Uiso 1 1 d D . .
C26 C -0.391(3) -0.005(2) 0.0751(17) 0.408(16) Uiso 1 1 d D . .
C27 C -0.395(3) 0.0791(16) 0.112(2) 0.408(16) Uiso 1 1 d D . .
N5 N -0.2262(5) -0.0784(5) 0.2544(5) 0.067(3) Uiso 1 1 d D . .
C28 C -0.1820(8) -0.0447(7) 0.2323(7) 0.087(5) Uiso 1 1 d D . .
C29 C -0.2909(8) -0.0564(7) 0.2587(7) 0.092(5) Uiso 1 1 d D . .
N6 N -0.1724(11) -0.1723(8) 0.3931(10) 0.147(7) Uiso 1 1 d D . .
C30 C -0.209(2) -0.2056(15) 0.4203(16) 0.250(18) Uiso 1 1 d D . .
C31 C -0.1030(14) -0.1795(13) 0.3972(14) 0.186(13) Uiso 1 1 d D . .
N7 N -0.0712(12) -0.3135(9) 0.1886(11) 0.175(10) Uiso 1 1 d D . .
C32 C -0.0574(14) -0.3312(12) 0.2329(11) 0.157(11) Uiso 1 1 d D . .
C33 C -0.100(3) -0.3471(19) 0.1572(15) 0.31(3) Uiso 1 1 d D . .
N8 N -0.2500 -0.2500 0.0505(17) 0.251(12) Uiso 1 2 d SD . .
C35 C -0.2914(16) -0.2839(13) 0.0265(19) 0.251(12) Uiso 0.50 1 d PD . .
C36 C -0.2500 -0.2500 0.0981(17) 0.251(12) Uiso 1 2 d SD . .
C34 C -0.2133(15) -0.2200(13) 0.0262(18) 0.251(12) Uiso 0.50 1 d PD . .
O14 O -0.201(2) -0.2099(16) -0.0141(18) 0.251(12) Uiso 0.50 1 d PD . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd2 0.0378(5) 0.0318(5) 0.0249(5) 0.000 0.000 0.0003(6)
Cd1 0.0378(4) 0.0417(4) 0.0389(5) 0.0024(4) -0.0021(3) -0.0011(5)
O1 0.095(8) 0.065(6) 0.056(7) 0.036(6) 0.000(6) 0.000(6)
O2 0.072(8) 0.083(8) 0.096(10) 0.028(8) 0.027(7) 0.003(6)
O3 0.087(10) 0.123(11) 0.134(14) 0.058(11) 0.028(9) -0.004(9)
O4 0.093(8) 0.089(9) 0.102(10) 0.054(9) 0.007(8) -0.024(7)
O5 0.052(7) 0.064(7) 0.056(7) -0.004(5) -0.006(5) -0.002(4)
O6 0.069(6) 0.070(6) 0.055(6) -0.040(5) 0.011(5) -0.002(5)
O7 0.056(6) 0.086(8) 0.049(7) -0.021(6) -0.001(5) -0.006(6)
O8 0.070(8) 0.130(11) 0.120(12) -0.068(11) -0.037(7) 0.025(9)
O9 0.075(8) 0.125(11) 0.094(11) 0.014(10) 0.021(8) -0.051(8)
O10 0.072(8) 0.074(7) 0.075(9) 0.019(7) 0.043(6) -0.011(6)
O11 0.084(8) 0.061(7) 0.078(9) 0.034(6) -0.014(6) -0.040(6)
O12 0.102(9) 0.092(9) 0.040(6) 0.000(7) 0.019(6) -0.042(7)
C1 0.051(8) 0.047(7) 0.039(7) 0.014(6) 0.008(6) 0.002(6)
C2 0.053(8) 0.101(13) 0.129(18) 0.071(14) 0.039(10) 0.022(8)
C3 0.084(12) 0.099(13) 0.089(14) 0.061(12) -0.003(11) 0.015(10)
C4 0.067(10) 0.057(9) 0.068(11) 0.015(8) -0.006(9) -0.015(7)
C5 0.052(9) 0.110(14) 0.093(14) 0.044(12) 0.015(9) -0.003(9)
C6 0.099(13) 0.070(10) 0.069(12) 0.041(9) 0.012(10) 0.016(9)
C7 0.051(7) 0.027(6) 0.056(8) 0.001(6) 0.014(6) 0.005(5)
C8 0.129(17) 0.046(8) 0.048(9) 0.019(7) 0.031(10) 0.004(10)
C9 0.039(7) 0.075(9) 0.061(10) -0.036(8) 0.002(7) 0.007(6)
C10 0.057(10) 0.15(2) 0.15(2) -0.118(19) -0.021(12) 0.017(11)
C11 0.041(8) 0.154(19) 0.123(18) -0.094(16) 0.002(10) 0.015(10)
C12 0.054(9) 0.085(12) 0.072(12) -0.027(9) 0.016(8) -0.003(8)
C13 0.057(8) 0.047(7) 0.027(6) -0.018(6) 0.011(6) 0.002(6)
C14 0.038(6) 0.064(8) 0.031(6) -0.007(6) -0.001(5) -0.002(6)
C15 0.047(7) 0.067(9) 0.042(8) -0.015(7) 0.014(6) -0.026(7)
C16 0.041(8) 0.085(10) 0.051(9) -0.037(8) 0.014(7) -0.020(7)
C17 0.072(9) 0.050(8) 0.043(8) 0.002(7) 0.011(8) -0.009(7)
C18 0.062(9) 0.052(8) 0.047(8) 0.010(7) 0.016(7) -0.004(7)
C19 0.074(9) 0.058(8) 0.027(7) -0.006(7) 0.007(7) -0.021(7)
C20 0.070(9) 0.061(8) 0.019(6) 0.008(6) 0.004(6) -0.040(7)
C21 0.088(12) 0.062(9) 0.055(9) 0.005(8) 0.002(9) -0.020(8)
C22 0.059(9) 0.068(10) 0.069(11) 0.031(9) 0.013(8) -0.006(7)
C23 0.133(17) 0.044(8) 0.037(8) 0.021(7) 0.031(10) 0.027(10)
C24 0.055(5) 0.057(5) 0.047(5) -0.009(4) -0.006(4) -0.012(4)
_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
Cd2 O9 2.286(11) 2 ?
Cd2 O9 2.286(11) . ?
Cd2 O11 2.387(11) 12_444 ?
Cd2 O11 2.387(11) 11_454 ?
Cd2 O12 2.499(14) 12_444 ?
Cd2 O12 2.499(14) 11_454 ?
Cd2 O10 2.607(13) . ?
Cd2 O10 2.607(13) 2 ?
Cd2 C23 2.776(16) . ?
Cd2 C23 2.776(16) 2 ?
Cd2 C24 2.839(17) 12_444 ?
Cd2 C24 2.839(17) 11_454 ?
Cd1 O4 2.226(11) 4_445 ?
Cd1 O6 2.291(9) . ?
Cd1 O7 2.289(10) 16_435 ?
Cd1 O1 2.331(10) . ?
Cd1 O2 2.547(13) . ?
Cd1 O5 2.608(12) . ?
Cd1 O8 2.679(14) 16_435 ?
Cd1 C7 2.761(14) . ?
Cd1 C15 2.806(13) . ?
Cd1 C16 2.835(14) 16_435 ?
Cd1 C8 2.860(15) 4_445 ?
O1 C7 1.223(18) . ?
O2 C7 1.258(16) . ?
O3 C8 1.30(2) . ?
O4 C8 1.178(19) . ?
O4 Cd1 2.226(11) 12_444 ?
O5 C15 1.263(16) . ?
O6 C15 1.268(16) . ?
O7 C16 1.233(18) . ?
O7 Cd1 2.289(10) 8_434 ?
O8 C16 1.15(2) . ?
O8 Cd1 2.679(14) 8_434 ?
O9 C23 1.27(2) . ?
O10 C23 1.15(2) . ?
O11 C24 1.223(19) . ?
O11 Cd2 2.387(11) 15_445 ?
O12 C24 1.296(19) . ?
O12 Cd2 2.499(14) 15_445 ?
C1 C6 1.35(2) . ?
C1 C2 1.34(2) . ?
C1 C7 1.521(18) . ?
C2 C3 1.44(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.32(2) . ?
C3 N1 1.39(3) . ?
C4 C5 1.43(2) . ?
C4 C8 1.56(2) . ?
C5 C6 1.37(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 Cd1 2.860(15) 12_444 ?
C9 C14 1.408(18) . ?
C9 C10 1.41(2) . ?
C9 C15 1.487(19) . ?
C10 N2 1.35(4) . ?
C10 C11 1.38(2) . ?
C10 H10A 0.9950 . ?
C11 C12 1.35(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.45(2) . ?
C12 C16 1.50(2) . ?
C13 C14 1.338(17) . ?
C13 H13A 0.9500 . ?
C14 N2' 1.44(2) . ?
C14 H14A 0.7852 . ?
C16 Cd1 2.835(14) 8_434 ?
C17 C18 1.35(2) . ?
C17 C22 1.38(2) . ?
C17 C23 1.53(2) . ?
C18 N3 1.38(3) . ?
C18 C19 1.43(2) . ?
C18 H18A 1.0129 . ?
C19 C20 1.34(2) . ?
C19 N3' 1.38(3) . ?
C19 H19A 1.1076 . ?
C20 C21 1.39(2) . ?
C20 C24 1.48(2) . ?
C21 C22 1.40(2) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C24 Cd2 2.839(17) 15_445 ?
N1 H1A 0.8599 . ?
N1 H1B 0.8600 . ?
N2 H2B 1.0861 . ?
N2 H2C 0.9729 . ?
N2 H10A 0.3859 . ?
N3 H3B 1.0555 . ?
N3 H3C 0.9792 . ?
N3 H18A 0.4430 . ?
N2' H14A 0.6696 . ?
N2' H2'A 0.8996 . ?
N2' H2'B 0.9001 . ?
N3' H19A 0.3697 . ?
N3' H3'A 0.8996 . ?
N3' H3'B 0.9003 . ?
N4 C25 1.34(3) . ?
N4 C26 1.47(3) . ?
N4 C27 1.48(3) . ?
O13 C25 1.28(3) . ?
N5 C28 1.463(18) . ?
N5 C29 1.516(17) . ?
N6 C30 1.44(3) . ?
N6 C31 1.51(2) . ?
N7 C32 1.44(2) . ?
N7 C33 1.44(3) . ?
N8 C34 1.34(2) 14_445 ?
N8 C34 1.34(2) . ?
N8 C36 1.43(2) . ?
N8 C35 1.46(2) 14_445 ?
N8 C35 1.46(2) . ?
C35 C34 0.15(8) 14_445 ?
C35 O14 1.24(4) 14_445 ?
C34 C35 0.15(8) 14_445 ?
C34 O14 1.27(3) . ?
O14 C35 1.24(4) 14_445 ?
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
O9 Cd2 O9 114.6(8) 2 . ?
O9 Cd2 O11 87.0(5) 2 12_444 ?
O9 Cd2 O11 145.3(5) . 12_444 ?
O9 Cd2 O11 145.3(5) 2 11_454 ?
O9 Cd2 O11 87.0(5) . 11_454 ?
O11 Cd2 O11 89.2(5) 12_444 11_454 ?
O9 Cd2 O12 121.4(5) 2 12_444 ?
O9 Cd2 O12 93.0(5) . 12_444 ?
O11 Cd2 O12 52.4(4) 12_444 12_444 ?
O11 Cd2 O12 81.7(4) 11_454 12_444 ?
O9 Cd2 O12 93.0(5) 2 11_454 ?
O9 Cd2 O12 121.4(5) . 11_454 ?
O11 Cd2 O12 81.7(4) 12_444 11_454 ?
O11 Cd2 O12 52.4(4) 11_454 11_454 ?
O12 Cd2 O12 115.9(6) 12_444 11_454 ?
O9 Cd2 O10 82.8(5) 2 . ?
O9 Cd2 O10 51.3(5) . . ?
O11 Cd2 O10 109.9(4) 12_444 . ?
O11 Cd2 O10 130.4(4) 11_454 . ?
O12 Cd2 O10 76.2(4) 12_444 . ?
O12 Cd2 O10 167.4(4) 11_454 . ?
O9 Cd2 O10 51.3(5) 2 2 ?
O9 Cd2 O10 82.8(5) . 2 ?
O11 Cd2 O10 130.4(4) 12_444 2 ?
O11 Cd2 O10 109.9(4) 11_454 2 ?
O12 Cd2 O10 167.4(4) 12_444 2 ?
O12 Cd2 O10 76.2(4) 11_454 2 ?
O10 Cd2 O10 92.1(6) . 2 ?
O9 Cd2 C23 99.1(6) 2 . ?
O9 Cd2 C23 26.8(5) . . ?
O11 Cd2 C23 128.8(5) 12_444 . ?
O11 Cd2 C23 109.9(6) 11_454 . ?
O12 Cd2 C23 83.0(4) 12_444 . ?
O12 Cd2 C23 147.4(5) 11_454 . ?
O10 Cd2 C23 24.5(4) . . ?
O10 Cd2 C23 88.1(4) 2 . ?
O9 Cd2 C23 26.8(5) 2 2 ?
O9 Cd2 C23 99.1(6) . 2 ?
O11 Cd2 C23 109.9(6) 12_444 2 ?
O11 Cd2 C23 128.8(5) 11_454 2 ?
O12 Cd2 C23 147.4(5) 12_444 2 ?
O12 Cd2 C23 83.0(4) 11_454 2 ?
O10 Cd2 C23 88.1(4) . 2 ?
O10 Cd2 C23 24.5(4) 2 2 ?
C23 Cd2 C23 94.4(8) . 2 ?
O9 Cd2 C24 104.4(5) 2 12_444 ?
O9 Cd2 C24 120.2(5) . 12_444 ?
O11 Cd2 C24 25.2(4) 12_444 12_444 ?
O11 Cd2 C24 85.2(4) 11_454 12_444 ?
O12 Cd2 C24 27.2(4) 12_444 12_444 ?
O12 Cd2 C24 98.8(4) 11_454 12_444 ?
O10 Cd2 C24 93.8(4) . 12_444 ?
O10 Cd2 C24 153.9(4) 2 12_444 ?
C23 Cd2 C24 107.2(4) . 12_444 ?
C23 Cd2 C24 130.4(5) 2 12_444 ?
O9 Cd2 C24 120.2(5) 2 11_454 ?
O9 Cd2 C24 104.4(5) . 11_454 ?
O11 Cd2 C24 85.2(4) 12_444 11_454 ?
O11 Cd2 C24 25.2(4) 11_454 11_454 ?
O12 Cd2 C24 98.8(4) 12_444 11_454 ?
O12 Cd2 C24 27.2(4) 11_454 11_454 ?
O10 Cd2 C24 153.9(4) . 11_454 ?
O10 Cd2 C24 93.8(4) 2 11_454 ?
C23 Cd2 C24 130.4(5) . 11_454 ?
C23 Cd2 C24 107.2(4) 2 11_454 ?
C24 Cd2 C24 92.1(6) 12_444 11_454 ?
O4 Cd1 O6 84.1(4) 4_445 . ?
O4 Cd1 O7 102.0(5) 4_445 16_435 ?
O6 Cd1 O7 134.1(4) . 16_435 ?
O4 Cd1 O1 127.6(5) 4_445 . ?
O6 Cd1 O1 128.0(5) . . ?
O7 Cd1 O1 84.0(4) 16_435 . ?
O4 Cd1 O2 100.2(5) 4_445 . ?
O6 Cd1 O2 84.9(4) . . ?
O7 Cd1 O2 136.5(4) 16_435 . ?
O1 Cd1 O2 53.0(4) . . ?
O4 Cd1 O5 136.6(4) 4_445 . ?
O6 Cd1 O5 53.0(3) . . ?
O7 Cd1 O5 104.2(4) 16_435 . ?
O1 Cd1 O5 89.3(4) . . ?
O2 Cd1 O5 83.7(4) . . ?
O4 Cd1 O8 93.1(6) 4_445 16_435 ?
O6 Cd1 O8 85.6(4) . 16_435 ?
O7 Cd1 O8 49.0(4) 16_435 16_435 ?
O1 Cd1 O8 125.2(4) . 16_435 ?
O2 Cd1 O8 162.7(5) . 16_435 ?
O5 Cd1 O8 79.1(4) . 16_435 ?
O4 Cd1 C7 114.8(5) 4_445 . ?
O6 Cd1 C7 108.5(4) . . ?
O7 Cd1 C7 109.6(4) 16_435 . ?
O1 Cd1 C7 26.1(4) . . ?
O2 Cd1 C7 27.0(4) . . ?
O5 Cd1 C7 87.9(4) . . ?
O8 Cd1 C7 149.4(5) 16_435 . ?
O4 Cd1 C15 110.5(4) 4_445 . ?
O6 Cd1 C15 26.4(3) . . ?
O7 Cd1 C15 123.1(5) 16_435 . ?
O1 Cd1 C15 108.6(4) . . ?
O2 Cd1 C15 82.0(4) . . ?
O5 Cd1 C15 26.7(3) . . ?
O8 Cd1 C15 83.1(5) 16_435 . ?
C7 Cd1 C15 97.6(4) . . ?
O4 Cd1 C16 98.7(5) 4_445 16_435 ?
O6 Cd1 C16 109.2(5) . 16_435 ?
O7 Cd1 C16 25.1(4) 16_435 16_435 ?
O1 Cd1 C16 105.2(4) . 16_435 ?
O2 Cd1 C16 157.5(4) . 16_435 ?
O5 Cd1 C16 91.0(4) . 16_435 ?
O8 Cd1 C16 23.9(4) 16_435 16_435 ?
C7 Cd1 C16 131.3(4) . 16_435 ?
C15 Cd1 C16 102.8(5) . 16_435 ?
O4 Cd1 C8 22.7(5) 4_445 4_445 ?
O6 Cd1 C8 106.3(5) . 4_445 ?
O7 Cd1 C8 89.6(5) 16_435 4_445 ?
O1 Cd1 C8 107.9(5) . 4_445 ?
O2 Cd1 C8 97.1(5) . 4_445 ?
O5 Cd1 C8 159.2(5) . 4_445 ?
O8 Cd1 C8 99.4(6) 16_435 4_445 ?
C7 Cd1 C8 102.2(5) . 4_445 ?
C15 Cd1 C8 132.7(5) . 4_445 ?
C16 Cd1 C8 95.6(5) 16_435 4_445 ?
C7 O1 Cd1 97.0(9) . . ?
C7 O2 Cd1 86.0(9) . . ?
C8 O4 Cd1 110.5(12) . 12_444 ?
C15 O5 Cd1 85.4(8) . . ?
C15 O6 Cd1 100.1(8) . . ?
C16 O7 Cd1 103.1(9) . 8_434 ?
C16 O8 Cd1 85.7(10) . 8_434 ?
C23 O9 Cd2 98.7(12) . . ?
C23 O10 Cd2 85.9(11) . . ?
C24 O11 Cd2 98.6(11) . 15_445 ?
C24 O12 Cd2 91.2(11) . 15_445 ?
C6 C1 C2 119.0(14) . . ?
C6 C1 C7 119.8(13) . . ?
C2 C1 C7 121.2(13) . . ?
C1 C2 C3 121.4(14) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 N1 123.4(19) . . ?
C4 C3 C2 118.5(15) . . ?
N1 C3 C2 118.0(19) . . ?
C3 C4 C5 120.3(15) . . ?
C3 C4 C8 121.7(16) . . ?
C5 C4 C8 117.7(15) . . ?
C6 C5 C4 118.4(15) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
C1 C6 C5 122.0(16) . . ?
C1 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
O1 C7 O2 123.4(14) . . ?
O1 C7 C1 120.1(12) . . ?
O2 C7 C1 116.1(14) . . ?
O1 C7 Cd1 56.9(8) . . ?
O2 C7 Cd1 66.9(8) . . ?
C1 C7 Cd1 176.9(10) . . ?
O4 C8 O3 124.4(16) . . ?
O4 C8 C4 118.2(18) . . ?
O3 C8 C4 117.3(15) . . ?
O4 C8 Cd1 46.8(9) . 12_444 ?
O3 C8 Cd1 77.9(10) . 12_444 ?
C4 C8 Cd1 164.7(13) . 12_444 ?
C14 C9 C10 117.5(13) . . ?
C14 C9 C15 120.6(12) . . ?
C10 C9 C15 121.8(13) . . ?
N2 C10 C11 117(3) . . ?
N2 C10 C9 124(3) . . ?
C11 C10 C9 118.9(16) . . ?
N2 C10 H10A 7.5 . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 120.4 . . ?
C12 C11 C10 123.0(16) . . ?
C12 C11 H11A 118.5 . . ?
C10 C11 H11A 118.5 . . ?
C11 C12 C13 118.8(15) . . ?
C11 C12 C16 119.5(15) . . ?
C13 C12 C16 121.4(14) . . ?
C14 C13 C12 118.1(12) . . ?
C14 C13 H13A 121.0 . . ?
C12 C13 H13A 121.0 . . ?
C13 C14 C9 123.6(12) . . ?
C13 C14 N2' 123(2) . . ?
C9 C14 N2' 113(2) . . ?
C13 C14 H14A 129.5 . . ?
C9 C14 H14A 106.9 . . ?
N2' C14 H14A 6.7 . . ?
O5 C15 O6 121.1(13) . . ?
O5 C15 C9 119.7(13) . . ?
O6 C15 C9 119.1(12) . . ?
O5 C15 Cd1 67.9(8) . . ?
O6 C15 Cd1 53.5(7) . . ?
C9 C15 Cd1 171.8(11) . . ?
O8 C16 O7 122.3(15) . . ?
O8 C16 C12 120.6(15) . . ?
O7 C16 C12 117.1(15) . . ?
O8 C16 Cd1 70.4(10) . 8_434 ?
O7 C16 Cd1 51.9(7) . 8_434 ?
C12 C16 Cd1 168.9(12) . 8_434 ?
C18 C17 C22 119.6(15) . . ?
C18 C17 C23 127.2(16) . . ?
C22 C17 C23 113.2(15) . . ?
C17 C18 N3 127.2(16) . . ?
C17 C18 C19 119.5(15) . . ?
N3 C18 C19 112.8(16) . . ?
C17 C18 H18A 122.5 . . ?
N3 C18 H18A 11.9 . . ?
C19 C18 H18A 117.8 . . ?
C20 C19 N3' 128.0(18) . . ?
C20 C19 C18 120.6(15) . . ?
N3' C19 C18 110(2) . . ?
C20 C19 H19A 124.6 . . ?
N3' C19 H19A 11.7 . . ?
C18 C19 H19A 114.8 . . ?
C19 C20 C21 120.3(13) . . ?
C19 C20 C24 124.5(15) . . ?
C21 C20 C24 115.2(15) . . ?
C22 C21 C20 119.0(16) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C17 C22 C21 120.9(16) . . ?
C17 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
O10 C23 O9 124.0(17) . . ?
O10 C23 C17 125.1(16) . . ?
O9 C23 C17 110.9(18) . . ?
O10 C23 Cd2 69.5(11) . . ?
O9 C23 Cd2 54.5(8) . . ?
C17 C23 Cd2 165.3(14) . . ?
O11 C24 O12 117.9(16) . . ?
O11 C24 C20 125.9(15) . . ?
O12 C24 C20 116.2(15) . . ?
O11 C24 Cd2 56.2(9) . 15_445 ?
O12 C24 Cd2 61.7(9) . 15_445 ?
C20 C24 Cd2 176.7(10) . 15_445 ?
C3 N1 H1A 117.7 . . ?
C3 N1 H1B 122.3 . . ?
H1A N1 H1B 120.0 . . ?
C10 N2 H2B 128.3 . . ?
C10 N2 H2C 133.3 . . ?
H2B N2 H2C 98.3 . . ?
C10 N2 H10A 19.7 . . ?
H2B N2 H10A 132.3 . . ?
H2C N2 H10A 125.5 . . ?
C18 N3 H3B 128.9 . . ?
C18 N3 H3C 131.1 . . ?
H3B N3 H3C 99.9 . . ?
C18 N3 H18A 28.2 . . ?
H3B N3 H18A 136.7 . . ?
H3C N3 H18A 116.2 . . ?
C14 N2' H14A 7.8 . . ?
C14 N2' H2'A 104.5 . . ?
H14A N2' H2'A 96.8 . . ?
C14 N2' H2'B 123.6 . . ?
H14A N2' H2'B 130.5 . . ?
H2'A N2' H2'B 120.0 . . ?
C19 N3' H19A 37.2 . . ?
C19 N3' H3'A 118.6 . . ?
H19A N3' H3'A 125.6 . . ?
C19 N3' H3'B 121.4 . . ?
H19A N3' H3'B 102.2 . . ?
H3'A N3' H3'B 120.0 . . ?
C25 N4 C26 124(3) . . ?
C25 N4 C27 121(3) . . ?
C26 N4 C27 115(2) . . ?
O13 C25 N4 120(3) . . ?
C28 N5 C29 113.6(13) . . ?
C30 N6 C31 115(3) . . ?
C32 N7 C33 119(2) . . ?
C34 N8 C34 114(4) 14_445 . ?
C34 N8 C36 123(2) 14_445 . ?
C34 N8 C36 123(2) . . ?
C34 N8 C35 117(2) 14_445 14_445 ?
C34 N8 C35 3(4) . 14_445 ?
C36 N8 C35 120(2) . 14_445 ?
C34 N8 C35 3(4) 14_445 . ?
C34 N8 C35 117(2) . . ?
C36 N8 C35 120(2) . . ?
C35 N8 C35 121(4) 14_445 . ?
C34 C35 O14 98(10) 14_445 14_445 ?
C34 C35 N8 33(10) 14_445 . ?
O14 C35 N8 130(5) 14_445 . ?
C35 C34 O14 76(10) 14_445 . ?
C35 C34 N8 144(10) 14_445 . ?
O14 C34 N8 140(4) . . ?
C35 O14 C34 7(4) 14_445 . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.129


data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 917117'
#TrackingRef 'all.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H4 Br Cd N0 O8'
_chemical_formula_weight         516.50
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   P6222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/3'
'-y, x-y, z+2/3'
'-x, -y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+2/3'
'-y, -x, -z+2/3'
'x-y, -y, -z'
'x, x-y, -z+1/3'
'y, x, -z+2/3'
'-x+y, y, -z'
'-x, -x+y, -z+1/3'
_cell_length_a                   15.1245(9)
_cell_length_b                   15.1245(9)
_cell_length_c                   12.6105(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2498.2(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             741
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_T_max  0.8062
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14028
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1652
_reflns_number_gt                1479
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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   0.00
_refine_ls_number_reflns         1652
_refine_ls_number_parameters     62
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2304
_refine_ls_wR_factor_gt          0.2214
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 -0.1667 0.0583(5) Uani 1 4 d S . .
O1 O 0.4264(7) 0.3577(7) -0.0526(7) 0.114(3) Uani 1 1 d DU A .
O2 O 0.5908(7) 0.4499(7) -0.0393(7) 0.114(3) Uani 1 1 d DU A .
C1 C 0.5047(9) 0.3074(7) 0.0796(7) 0.099(3) Uani 1 1 d DU A .
C2 C 0.4212(12) 0.2308(10) 0.1163(10) 0.124(4) Uani 1 1 d DU . .
C3 C 0.5938(10) 0.3268(8) 0.1267(6) 0.092(3) Uani 1 1 d D . .
H3A H 0.6554 0.3821 0.1046 0.111 Uiso 1 1 d RD A .
C4 C 0.5078(10) 0.3752(10) -0.0122(7) 0.100(3) Uani 1 1 d D . .
Br1 Br 0.2904(13) 0.195(2) 0.057(2) 0.73(4) Uiso 0.25 1 d PD A 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0796(7) 0.0796(7) 0.0291(6) 0.000 0.000 0.0499(6)
O1 0.117(3) 0.117(3) 0.105(3) 0.013(3) -0.014(3) 0.056(3)
O2 0.115(4) 0.115(4) 0.105(4) 0.011(2) 0.002(3) 0.051(3)
C1 0.103(4) 0.098(4) 0.094(4) 0.003(3) 0.001(3) 0.050(3)
C2 0.123(5) 0.128(5) 0.121(5) 0.002(3) -0.002(3) 0.062(3)
C3 0.121(8) 0.111(8) 0.049(4) 0.012(5) -0.007(5) 0.061(7)
C4 0.154(10) 0.138(9) 0.054(5) 0.009(7) -0.004(8) 0.108(9)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.355(9) 10_554 ?
Cd1 O1 2.355(9) 7_664 ?
Cd1 O1 2.355(9) 4_665 ?
Cd1 O1 2.355(9) . ?
Cd1 O2 2.466(9) 10_554 ?
Cd1 O2 2.466(9) 7_664 ?
Cd1 O2 2.466(9) 4_665 ?
Cd1 O2 2.466(9) . ?
Cd1 C4 2.756(10) 10_554 ?
Cd1 C4 2.756(10) 7_664 ?
Cd1 C4 2.756(10) 4_665 ?
Cd1 C4 2.756(10) . ?
O1 C4 1.233(13) . ?
O2 C4 1.246(14) . ?
C1 C2 1.300(16) . ?
C1 C3 1.364(15) . ?
C1 C4 1.531(14) . ?
C2 C2 1.41(3) 9 ?
C2 Br1 1.93(2) . ?
C3 C3 1.355(18) 9 ?
C3 H3A 0.9302 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 104.7(5) 10_554 7_664 ?
O1 Cd1 O1 135.1(5) 10_554 4_665 ?
O1 Cd1 O1 92.2(5) 7_664 4_665 ?
O1 Cd1 O1 92.2(5) 10_554 . ?
O1 Cd1 O1 135.1(5) 7_664 . ?
O1 Cd1 O1 104.7(5) 4_665 . ?
O1 Cd1 O2 53.3(3) 10_554 10_554 ?
O1 Cd1 O2 78.6(3) 7_664 10_554 ?
O1 Cd1 O2 91.4(4) 4_665 10_554 ?
O1 Cd1 O2 140.4(3) . 10_554 ?
O1 Cd1 O2 78.6(3) 10_554 7_664 ?
O1 Cd1 O2 53.3(3) 7_664 7_664 ?
O1 Cd1 O2 140.4(3) 4_665 7_664 ?
O1 Cd1 O2 91.4(4) . 7_664 ?
O2 Cd1 O2 98.7(5) 10_554 7_664 ?
O1 Cd1 O2 91.4(4) 10_554 4_665 ?
O1 Cd1 O2 140.4(3) 7_664 4_665 ?
O1 Cd1 O2 53.3(3) 4_665 4_665 ?
O1 Cd1 O2 78.6(3) . 4_665 ?
O2 Cd1 O2 83.1(5) 10_554 4_665 ?
O2 Cd1 O2 165.7(4) 7_664 4_665 ?
O1 Cd1 O2 140.4(3) 10_554 . ?
O1 Cd1 O2 91.4(4) 7_664 . ?
O1 Cd1 O2 78.6(3) 4_665 . ?
O1 Cd1 O2 53.3(3) . . ?
O2 Cd1 O2 165.7(4) 10_554 . ?
O2 Cd1 O2 83.1(5) 7_664 . ?
O2 Cd1 O2 98.7(5) 4_665 . ?
O1 Cd1 C4 26.5(3) 10_554 10_554 ?
O1 Cd1 C4 91.8(4) 7_664 10_554 ?
O1 Cd1 C4 114.4(4) 4_665 10_554 ?
O1 Cd1 C4 116.7(4) . 10_554 ?
O2 Cd1 C4 26.9(3) 10_554 10_554 ?
O2 Cd1 C4 88.4(3) 7_664 10_554 ?
O2 Cd1 C4 87.0(3) 4_665 10_554 ?
O2 Cd1 C4 166.5(3) . 10_554 ?
O1 Cd1 C4 91.8(4) 10_554 7_664 ?
O1 Cd1 C4 26.5(3) 7_664 7_664 ?
O1 Cd1 C4 116.7(4) 4_665 7_664 ?
O1 Cd1 C4 114.4(4) . 7_664 ?
O2 Cd1 C4 88.4(3) 10_554 7_664 ?
O2 Cd1 C4 26.9(3) 7_664 7_664 ?
O2 Cd1 C4 166.5(3) 4_665 7_664 ?
O2 Cd1 C4 87.0(3) . 7_664 ?
C4 Cd1 C4 90.1(5) 10_554 7_664 ?
O1 Cd1 C4 114.4(4) 10_554 4_665 ?
O1 Cd1 C4 116.7(4) 7_664 4_665 ?
O1 Cd1 C4 26.5(3) 4_665 4_665 ?
O1 Cd1 C4 91.8(4) . 4_665 ?
O2 Cd1 C4 87.0(3) 10_554 4_665 ?
O2 Cd1 C4 166.5(3) 7_664 4_665 ?
O2 Cd1 C4 26.9(3) 4_665 4_665 ?
O2 Cd1 C4 88.4(3) . 4_665 ?
C4 Cd1 C4 101.8(5) 10_554 4_665 ?
C4 Cd1 C4 142.5(5) 7_664 4_665 ?
O1 Cd1 C4 116.7(4) 10_554 . ?
O1 Cd1 C4 114.4(4) 7_664 . ?
O1 Cd1 C4 91.8(4) 4_665 . ?
O1 Cd1 C4 26.5(3) . . ?
O2 Cd1 C4 166.5(3) 10_554 . ?
O2 Cd1 C4 87.0(3) 7_664 . ?
O2 Cd1 C4 88.4(3) 4_665 . ?
O2 Cd1 C4 26.9(3) . . ?
C4 Cd1 C4 142.5(5) 10_554 . ?
C4 Cd1 C4 101.8(5) 7_664 . ?
C4 Cd1 C4 90.1(5) 4_665 . ?
C4 O1 Cd1 95.2(8) . . ?
C4 O2 Cd1 89.7(7) . . ?
C2 C1 C3 116.8(11) . . ?
C2 C1 C4 123.9(11) . . ?
C3 C1 C4 119.3(9) . . ?
C1 C2 C2 119.8(7) . 9 ?
C1 C2 Br1 120.9(15) . . ?
C2 C2 Br1 117.0(11) 9 . ?
C3 C3 C1 120.7(6) 9 . ?
C3 C3 H3A 119.2 9 . ?
C1 C3 H3A 120.1 . . ?
O1 C4 O2 121.8(10) . . ?
O1 C4 C1 118.4(10) . . ?
O2 C4 C1 119.6(10) . . ?
O1 C4 Cd1 58.3(6) . . ?
O2 C4 Cd1 63.5(6) . . ?
C1 C4 Cd1 174.5(6) . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.170
# 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 -0.004 -0.004 -0.014 1278 312 ' '
_platon_squeeze_details          
;
;


data_4
_database_code_depnum_ccdc_archive 'CCDC 917118'
#TrackingRef 'all.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H6 Cd N2 O12'
_chemical_formula_weight         530.64
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'
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           Hexagonal
_symmetry_space_group_name_H-M   P6222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/3'
'-y, x-y, z+2/3'
'-x, -y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+2/3'
'-y, -x, -z+2/3'
'x-y, -y, -z'
'x, x-y, -z+1/3'
'y, x, -z+2/3'
'-x+y, y, -z'
'-x, -x+y, -z+1/3'
_cell_length_a                   14.6756(7)
_cell_length_b                   14.6756(7)
_cell_length_c                   12.8469(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2396.2(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       column
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8394
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10117
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1576
_reflns_number_gt                1305
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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   0.00
_refine_ls_number_reflns         1576
_refine_ls_number_parameters     70
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.5000 -0.1667 0.0579(4) Uani 1 4 d S . .
O1 O 0.4148(7) 0.3483(6) -0.0547(6) 0.120(2) Uani 1 1 d U A .
O2 O 0.5829(9) 0.4427(8) -0.0443(5) 0.123(3) Uani 1 1 d . A .
C1 C 0.4976(10) 0.3029(8) 0.0789(6) 0.092(3) Uani 1 1 d . A .
C2 C 0.4130(10) 0.2274(11) 0.1218(9) 0.125(4) Uani 1 1 d D . .
C3 C 0.5971(9) 0.3275(8) 0.1234(6) 0.096(3) Uani 1 1 d . . .
H3A H 0.6826 0.3685 0.0841 0.116 Uiso 1 1 d R A .
C4 C 0.5106(10) 0.3750(9) -0.0165(6) 0.090(3) Uani 1 1 d . . .
O3 O 0.209(2) 0.149(2) 0.110(3) 0.229(13) Uiso 0.50 1 d PD . .
O4 O 0.281(2) 0.116(2) 0.013(3) 0.224(11) Uiso 0.50 1 d PD A .
N1 N 0.296(2) 0.170(4) 0.091(4) 0.33(3) Uiso 0.50 1 d PD A 1
H2A H 0.3392 0.2036 0.0949 0.398 Uiso 0.50 1 d PR A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0808(6) 0.0808(6) 0.0236(4) 0.000 0.000 0.0489(5)
O1 0.134(4) 0.125(4) 0.092(4) 0.025(3) -0.028(3) 0.057(3)
O2 0.146(7) 0.155(8) 0.074(4) 0.058(5) 0.018(5) 0.079(6)
C1 0.135(7) 0.111(7) 0.047(4) 0.011(4) -0.013(6) 0.074(7)
C2 0.126(8) 0.159(11) 0.079(6) 0.062(7) 0.021(6) 0.063(8)
C3 0.129(7) 0.127(8) 0.040(4) 0.024(4) 0.015(5) 0.069(6)
C4 0.153(9) 0.117(7) 0.037(4) 0.012(5) -0.001(6) 0.094(7)
_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 O2 2.383(7) 7_664 ?
Cd1 O2 2.383(7) 10_554 ?
Cd1 O2 2.383(7) . ?
Cd1 O2 2.383(7) 4_665 ?
Cd1 O1 2.409(7) 10_554 ?
Cd1 O1 2.409(7) 7_664 ?
Cd1 O1 2.409(7) 4_665 ?
Cd1 O1 2.409(7) . ?
Cd1 C4 2.719(8) 7_664 ?
Cd1 C4 2.719(8) 10_554 ?
Cd1 C4 2.719(8) 4_665 ?
Cd1 C4 2.719(8) . ?
O1 C4 1.349(14) . ?
O2 C4 1.089(14) . ?
C1 C2 1.303(15) . ?
C1 C3 1.436(14) . ?
C1 C4 1.567(11) . ?
C2 C2 1.305(19) 9 ?
C2 N1 1.54(3) . ?
C2 H2A 1.0183 . ?
C3 C3 1.399(16) 9 ?
C3 H3A 1.1979 . ?
O3 N1 1.19(3) . ?
O3 O4 1.84(4) . ?
O4 N1 1.22(3) . ?
N1 H2A 0.5757 . ?
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
O2 Cd1 O2 97.5(4) 7_664 10_554 ?
O2 Cd1 O2 83.2(4) 7_664 . ?
O2 Cd1 O2 171.0(5) 10_554 . ?
O2 Cd1 O2 171.0(5) 7_664 4_665 ?
O2 Cd1 O2 83.2(4) 10_554 4_665 ?
O2 Cd1 O2 97.5(4) . 4_665 ?
O2 Cd1 O1 79.1(3) 7_664 10_554 ?
O2 Cd1 O1 53.2(3) 10_554 10_554 ?
O2 Cd1 O1 135.4(4) . 10_554 ?
O2 Cd1 O1 94.3(3) 4_665 10_554 ?
O2 Cd1 O1 53.2(3) 7_664 7_664 ?
O2 Cd1 O1 79.1(3) 10_554 7_664 ?
O2 Cd1 O1 94.3(3) . 7_664 ?
O2 Cd1 O1 135.4(4) 4_665 7_664 ?
O1 Cd1 O1 106.7(4) 10_554 7_664 ?
O2 Cd1 O1 135.4(4) 7_664 4_665 ?
O2 Cd1 O1 94.3(3) 10_554 4_665 ?
O2 Cd1 O1 79.1(3) . 4_665 ?
O2 Cd1 O1 53.2(3) 4_665 4_665 ?
O1 Cd1 O1 139.0(4) 10_554 4_665 ?
O1 Cd1 O1 87.6(4) 7_664 4_665 ?
O2 Cd1 O1 94.3(3) 7_664 . ?
O2 Cd1 O1 135.4(4) 10_554 . ?
O2 Cd1 O1 53.2(3) . . ?
O2 Cd1 O1 79.1(3) 4_665 . ?
O1 Cd1 O1 87.6(4) 10_554 . ?
O1 Cd1 O1 139.0(4) 7_664 . ?
O1 Cd1 O1 106.7(4) 4_665 . ?
O2 Cd1 C4 23.5(3) 7_664 7_664 ?
O2 Cd1 C4 88.9(3) 10_554 7_664 ?
O2 Cd1 C4 88.3(3) . 7_664 ?
O2 Cd1 C4 165.0(4) 4_665 7_664 ?
O1 Cd1 C4 91.2(3) 10_554 7_664 ?
O1 Cd1 C4 29.7(3) 7_664 7_664 ?
O1 Cd1 C4 115.0(4) 4_665 7_664 ?
O1 Cd1 C4 115.1(3) . 7_664 ?
O2 Cd1 C4 88.9(3) 7_664 10_554 ?
O2 Cd1 C4 23.5(3) 10_554 10_554 ?
O2 Cd1 C4 165.0(4) . 10_554 ?
O2 Cd1 C4 88.3(3) 4_665 10_554 ?
O1 Cd1 C4 29.7(3) 10_554 10_554 ?
O1 Cd1 C4 91.2(3) 7_664 10_554 ?
O1 Cd1 C4 115.1(3) 4_665 10_554 ?
O1 Cd1 C4 115.0(4) . 10_554 ?
C4 Cd1 C4 89.6(4) 7_664 10_554 ?
O2 Cd1 C4 165.0(4) 7_664 4_665 ?
O2 Cd1 C4 88.3(3) 10_554 4_665 ?
O2 Cd1 C4 88.9(3) . 4_665 ?
O2 Cd1 C4 23.5(3) 4_665 4_665 ?
O1 Cd1 C4 115.1(3) 10_554 4_665 ?
O1 Cd1 C4 115.0(4) 7_664 4_665 ?
O1 Cd1 C4 29.7(3) 4_665 4_665 ?
O1 Cd1 C4 91.2(3) . 4_665 ?
C4 Cd1 C4 144.0(5) 7_664 4_665 ?
C4 Cd1 C4 101.4(4) 10_554 4_665 ?
O2 Cd1 C4 88.3(3) 7_664 . ?
O2 Cd1 C4 165.0(4) 10_554 . ?
O2 Cd1 C4 23.5(3) . . ?
O2 Cd1 C4 88.9(3) 4_665 . ?
O1 Cd1 C4 115.0(4) 10_554 . ?
O1 Cd1 C4 115.1(3) 7_664 . ?
O1 Cd1 C4 91.2(3) 4_665 . ?
O1 Cd1 C4 29.7(3) . . ?
C4 Cd1 C4 101.4(4) 7_664 . ?
C4 Cd1 C4 144.0(5) 10_554 . ?
C4 Cd1 C4 89.6(4) 4_665 . ?
C4 O1 Cd1 88.0(6) . . ?
C4 O2 Cd1 95.9(8) . . ?
C2 C1 C3 117.5(8) . . ?
C2 C1 C4 130.4(11) . . ?
C3 C1 C4 112.1(10) . . ?
C2 C2 C1 123.3(7) 9 . ?
C2 C2 N1 103(2) 9 . ?
C1 C2 N1 133(2) . . ?
C2 C2 H2A 112.9 9 . ?
C1 C2 H2A 123.1 . . ?
N1 C2 H2A 11.5 . . ?
C3 C3 C1 118.2(6) 9 . ?
C3 C3 H3A 108.8 9 . ?
C1 C3 H3A 129.4 . . ?
O2 C4 O1 123.0(9) . . ?
O2 C4 C1 127.3(11) . . ?
O1 C4 C1 109.3(10) . . ?
O2 C4 Cd1 60.7(6) . . ?
O1 C4 Cd1 62.3(4) . . ?
C1 C4 Cd1 168.9(8) . . ?
N1 O3 O4 40.9(19) . . ?
N1 O4 O3 39.3(16) . . ?
O3 N1 O4 100(3) . . ?
O3 N1 C2 149(4) . . ?
O4 N1 C2 111(3) . . ?
O3 N1 H2A 142.3 . . ?
O4 N1 H2A 112.9 . . ?
C2 N1 H2A 20.6 . . ?
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.117
# 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 -0.004 -0.003 -0.012 1101 223 ' '
_platon_squeeze_details          
;
;