# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Hong Deng.'
'Stuart Batten'
'Jing Li.'
'Yongcai Qiu.'
'Haohan Wu.'
'Shihe Yang.'
'Matthias Zeller'

_publ_contact_author_name        'Hong Deng'
_publ_contact_author_email       DH@SCNU.EDU.CN

_publ_section_title              
;
In situ tetrazole ligand synthesis
of a microporous cadmium-organic framework
with saddle-like clusters for selective ionic sensing
;

# Attachment 'Cd.cif

data_Cd
_database_code_depnum_ccdc_archive 'CCDC 721878'

#============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H9 Cd3 Cl3 N12'
_chemical_formula_weight         692.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 m'

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

_cell_length_a                   22.2338(1)
_cell_length_b                   22.2338(1)
_cell_length_c                   18.6223(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9205.78(11)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4232
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5184
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48756
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.50
_reflns_number_total             4955
_reflns_number_gt                4634
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'

_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^)+(0.0375P)^2^+31.8006P] 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, 2264 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_number_reflns         4955
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.194728(18) 0.317833(18) 0.39567(2) 0.02214(10) Uani 1 1 d . . .
Cd2 Cd 0.20218(2) 0.417240(19) 0.23104(2) 0.02291(10) Uani 1 1 d . . .
Cd3 Cd 0.267363(19) 0.526397(18) 0.09725(2) 0.02324(10) Uani 1 1 d . . .
Cl1 Cl 0.28747(8) 0.28747(8) 0.46805(12) 0.0366(6) Uani 1 2 d S . .
Cl2 Cl 0.21486(9) 0.42781(8) 0.36991(9) 0.0433(5) Uani 1 1 d . . .
Cl3 Cl 0.30391(9) 0.46526(9) 0.20216(10) 0.0470(5) Uani 1 1 d . . .
Cl4 Cl 0.34212(11) 0.5000 0.0000 0.0476(7) Uani 1 2 d S . .
C1 C 0.0517(3) 0.3757(3) 0.2385(3) 0.0223(12) Uani 1 1 d . . .
C2 C 0.0302(3) 0.4132(3) 0.1777(3) 0.0367(16) Uani 1 1 d . . .
H2A H 0.0610 0.4413 0.1643 0.055 Uiso 1 1 calc R . .
H2B H -0.0053 0.4347 0.1919 0.055 Uiso 1 1 calc R . .
H2C H 0.0210 0.3878 0.1374 0.055 Uiso 1 1 calc R . .
C3 C 0.1631(3) 0.3569(3) 0.0640(3) 0.0242(13) Uani 1 1 d . . .
C4 C 0.1305(4) 0.3028(3) 0.0907(4) 0.0447(18) Uani 1 1 d . . .
H4A H 0.1407 0.2959 0.1401 0.067 Uiso 1 1 calc R . .
H4B H 0.1419 0.2684 0.0626 0.067 Uiso 1 1 calc R . .
H4C H 0.0880 0.3091 0.0865 0.067 Uiso 1 1 calc R . .
C5 C 0.2960(3) 0.2960(3) 0.1911(4) 0.0285(19) Uani 1 2 d S . .
C6 C 0.3161(4) 0.3161(4) 0.1170(5) 0.042(3) Uani 1 2 d S . .
H6A H 0.3036 0.2869 0.0821 0.063 Uiso 0.50 1 calc PR . .
H6B H 0.3591 0.3198 0.1162 0.063 Uiso 0.50 1 calc PR . .
H6C H 0.2982 0.3543 0.1060 0.063 Uiso 0.50 1 calc PR . .
C7 C 0.3736(3) 0.6264(3) 0.1280(5) 0.030(2) Uani 1 2 d S . .
C8 C 0.4200(3) 0.5800(3) 0.1402(7) 0.050(3) Uani 1 2 d S . .
H8A H 0.4481 0.5803 0.1011 0.075 Uiso 0.50 1 calc PR . .
H8B H 0.4012 0.5412 0.1433 0.075 Uiso 0.50 1 calc PR . .
H8C H 0.4408 0.5884 0.1843 0.075 Uiso 0.50 1 calc PR . .
N1 N 0.1089(2) 0.3734(2) 0.2617(2) 0.0220(10) Uani 1 1 d . . .
N2 N 0.1077(2) 0.3344(2) 0.3173(3) 0.0241(11) Uani 1 1 d . . .
N3 N 0.0533(2) 0.3150(2) 0.3265(3) 0.0248(11) Uani 1 1 d . . .
N4 N 0.0166(2) 0.3402(2) 0.2784(3) 0.0239(11) Uani 1 1 d . . .
N5 N 0.2498(2) 0.2915(2) 0.2911(2) 0.0253(11) Uani 1 1 d . . .
N6 N 0.2513(2) 0.3218(2) 0.2283(3) 0.0243(11) Uani 1 1 d . . .
N7 N 0.1805(2) 0.4031(2) 0.1058(3) 0.0231(10) Uani 1 1 d . . .
N8 N 0.2083(2) 0.4413(2) 0.0615(2) 0.0232(11) Uani 1 1 d . . .
N9 N 0.2082(2) 0.4200(2) -0.0043(3) 0.0234(11) Uani 1 1 d . . .
N10 N 0.1788(2) 0.3667(2) -0.0041(3) 0.0239(11) Uani 1 1 d . . .
N11 N 0.3152(2) 0.6160(2) 0.1201(3) 0.0261(11) Uani 1 1 d . . .
N12 N 0.2887(2) 0.6699(2) 0.1093(3) 0.0237(11) Uani 1 1 d . . .

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 0.0216(2) 0.0238(2) 0.02097(18) 0.00355(18) 0.00399(18) 0.00235(17)
Cd2 0.0253(2) 0.0212(2) 0.0223(2) 0.00491(18) 0.00299(19) 0.00124(18)
Cd3 0.0263(2) 0.0197(2) 0.02368(19) -0.00112(18) 0.00263(19) -0.00387(18)
Cl1 0.0370(8) 0.0370(8) 0.0357(11) -0.0095(8) -0.0095(8) 0.0103(10)
Cl2 0.0580(12) 0.0359(9) 0.0359(8) 0.0046(8) -0.0039(8) -0.0067(8)
Cl3 0.0422(11) 0.0506(11) 0.0483(10) 0.0195(9) -0.0027(9) -0.0073(9)
Cl4 0.0293(13) 0.077(2) 0.0368(12) -0.0227(14) 0.000 0.000
C1 0.021(3) 0.025(3) 0.021(3) -0.001(3) -0.002(3) 0.003(2)
C2 0.032(4) 0.043(4) 0.035(3) 0.009(3) -0.007(3) -0.003(3)
C3 0.024(3) 0.025(3) 0.024(3) -0.005(3) 0.004(3) -0.001(3)
C4 0.061(5) 0.034(4) 0.040(4) -0.005(3) 0.022(4) -0.016(4)
C5 0.027(3) 0.027(3) 0.031(4) 0.002(3) 0.002(3) 0.001(4)
C6 0.050(4) 0.050(4) 0.027(5) 0.013(3) 0.013(3) 0.015(5)
C7 0.030(3) 0.030(3) 0.030(4) 0.001(3) -0.001(3) -0.010(4)
C8 0.033(3) 0.033(3) 0.084(8) 0.020(4) -0.020(4) -0.004(5)
N1 0.025(3) 0.023(3) 0.018(2) 0.006(2) -0.001(2) -0.001(2)
N2 0.021(3) 0.026(3) 0.025(2) 0.008(2) 0.003(2) 0.001(2)
N3 0.021(3) 0.030(3) 0.023(2) 0.006(2) -0.002(2) -0.002(2)
N4 0.020(3) 0.027(3) 0.025(2) 0.005(2) -0.003(2) -0.001(2)
N5 0.026(3) 0.028(3) 0.022(2) 0.007(2) 0.006(2) 0.007(2)
N6 0.024(3) 0.026(3) 0.023(2) 0.009(2) 0.009(2) 0.005(2)
N7 0.028(3) 0.020(2) 0.021(2) 0.000(2) 0.002(2) -0.005(2)
N8 0.029(3) 0.025(3) 0.016(2) 0.000(2) 0.000(2) -0.002(2)
N9 0.029(3) 0.020(2) 0.021(2) -0.007(2) -0.003(2) 0.000(2)
N10 0.027(3) 0.022(3) 0.022(2) -0.006(2) 0.000(2) -0.004(2)
N11 0.023(3) 0.018(2) 0.037(3) 0.000(2) 0.000(2) -0.005(2)
N12 0.021(2) 0.020(2) 0.030(3) -0.003(2) 0.003(2) -0.0013(18)

_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 N10 2.314(5) 14 ?
Cd1 N5 2.374(4) . ?
Cd1 N12 2.434(5) 10_455 ?
Cd1 N2 2.452(5) . ?
Cd1 Cl2 2.5317(18) . ?
Cd1 Cl1 2.5543(15) . ?
Cd2 N1 2.361(5) . ?
Cd2 N6 2.388(5) . ?
Cd2 N7 2.403(5) . ?
Cd2 N4 2.407(5) 12 ?
Cd2 Cl3 2.5584(19) . ?
Cd2 Cl2 2.6119(18) . ?
Cd3 N11 2.299(5) . ?
Cd3 N3 2.393(5) 12 ?
Cd3 N8 2.397(5) . ?
Cd3 N9 2.479(5) 5_565 ?
Cd3 Cl3 2.5150(19) . ?
Cd3 Cl4 2.5272(17) . ?
Cl1 Cd1 2.5543(15) 8 ?
Cl4 Cd3 2.5272(17) 5_565 ?
C1 N4 1.336(7) . ?
C1 N1 1.345(7) . ?
C1 C2 1.487(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N10 1.332(7) . ?
C3 N7 1.345(7) . ?
C3 C4 1.490(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N6 1.339(6) 8 ?
C5 N6 1.339(6) . ?
C5 C6 1.518(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N11 1.326(7) 6_665 ?
C7 N11 1.326(7) . ?
C7 C8 1.476(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N1 N2 1.350(6) . ?
N2 N3 1.296(7) . ?
N3 N4 1.335(7) . ?
N3 Cd3 2.393(5) 10_455 ?
N4 Cd2 2.407(5) 10_455 ?
N5 N5 1.311(9) 8 ?
N5 N6 1.350(6) . ?
N7 N8 1.336(7) . ?
N8 N9 1.313(6) . ?
N9 N10 1.355(7) . ?
N9 Cd3 2.479(5) 5_565 ?
N10 Cd1 2.314(5) 14_554 ?
N11 N12 1.350(6) . ?
N12 N12 1.302(9) 6_665 ?
N12 Cd1 2.434(5) 12 ?

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
N10 Cd1 N5 166.95(18) 14 . ?
N10 Cd1 N12 85.90(17) 14 10_455 ?
N5 Cd1 N12 81.11(17) . 10_455 ?
N10 Cd1 N2 90.58(17) 14 . ?
N5 Cd1 N2 87.45(16) . . ?
N12 Cd1 N2 86.78(17) 10_455 . ?
N10 Cd1 Cl2 103.06(13) 14 . ?
N5 Cd1 Cl2 89.53(13) . . ?
N12 Cd1 Cl2 166.59(13) 10_455 . ?
N2 Cd1 Cl2 83.22(13) . . ?
N10 Cd1 Cl1 93.38(13) 14 . ?
N5 Cd1 Cl1 87.21(12) . . ?
N12 Cd1 Cl1 86.92(12) 10_455 . ?
N2 Cd1 Cl1 172.30(13) . . ?
Cl2 Cd1 Cl1 102.27(7) . . ?
N1 Cd2 N6 92.25(16) . . ?
N1 Cd2 N7 90.24(16) . . ?
N6 Cd2 N7 87.37(16) . . ?
N1 Cd2 N4 93.05(16) . 12 ?
N6 Cd2 N4 173.18(16) . 12 ?
N7 Cd2 N4 88.31(16) . 12 ?
N1 Cd2 Cl3 178.13(12) . . ?
N6 Cd2 Cl3 87.83(12) . . ?
N7 Cd2 Cl3 91.62(12) . . ?
N4 Cd2 Cl3 87.01(13) 12 . ?
N1 Cd2 Cl2 83.82(12) . . ?
N6 Cd2 Cl2 92.99(12) . . ?
N7 Cd2 Cl2 174.06(12) . . ?
N4 Cd2 Cl2 91.85(12) 12 . ?
Cl3 Cd2 Cl2 94.31(6) . . ?
N11 Cd3 N3 91.61(17) . 12 ?
N11 Cd3 N8 171.58(17) . . ?
N3 Cd3 N8 86.72(17) 12 . ?
N11 Cd3 N9 87.64(17) . 5_565 ?
N3 Cd3 N9 83.58(16) 12 5_565 ?
N8 Cd3 N9 83.98(16) . 5_565 ?
N11 Cd3 Cl3 100.06(13) . . ?
N3 Cd3 Cl3 85.49(13) 12 . ?
N8 Cd3 Cl3 88.04(12) . . ?
N9 Cd3 Cl3 166.81(13) 5_565 . ?
N11 Cd3 Cl4 91.70(13) . . ?
N3 Cd3 Cl4 170.55(13) 12 . ?
N8 Cd3 Cl4 88.72(12) . . ?
N9 Cd3 Cl4 87.71(12) 5_565 . ?
Cl3 Cd3 Cl4 102.63(6) . . ?
Cd1 Cl1 Cd1 98.52(8) 8 . ?
Cd1 Cl2 Cd2 94.68(6) . . ?
Cd3 Cl3 Cd2 95.92(7) . . ?
Cd3 Cl4 Cd3 97.75(9) 5_565 . ?
N4 C1 N1 110.6(5) . . ?
N4 C1 C2 124.6(5) . . ?
N1 C1 C2 124.8(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N10 C3 N7 110.6(5) . . ?
N10 C3 C4 125.2(5) . . ?
N7 C3 C4 124.3(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 C5 N6 111.6(7) 8 . ?
N6 C5 C6 124.2(4) 8 . ?
N6 C5 C6 124.2(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N11 C7 N11 109.2(8) 6_665 . ?
N11 C7 C8 125.4(4) 6_665 . ?
N11 C7 C8 125.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 N1 C1 104.5(5) . . ?
N2 N1 Cd2 118.0(3) . . ?
C1 N1 Cd2 137.5(4) . . ?
N3 N2 N1 109.5(5) . . ?
N3 N2 Cd1 127.4(4) . . ?
N1 N2 Cd1 122.4(4) . . ?
N2 N3 N4 110.0(5) . . ?
N2 N3 Cd3 124.5(4) . 10_455 ?
N4 N3 Cd3 124.5(4) . 10_455 ?
C1 N4 N3 105.3(4) . . ?
C1 N4 Cd2 136.6(4) . 10_455 ?
N3 N4 Cd2 116.5(4) . 10_455 ?
N5 N5 N6 109.6(3) 8 . ?
N5 N5 Cd1 122.63(11) 8 . ?
N6 N5 Cd1 126.9(3) . . ?
C5 N6 N5 104.6(5) . . ?
C5 N6 Cd2 136.9(4) . . ?
N5 N6 Cd2 114.4(3) . . ?
N8 N7 C3 105.1(4) . . ?
N8 N7 Cd2 115.0(3) . . ?
C3 N7 Cd2 136.0(4) . . ?
N9 N8 N7 110.3(5) . . ?
N9 N8 Cd3 123.0(4) . . ?
N7 N8 Cd3 125.8(3) . . ?
N8 N9 N10 108.2(5) . . ?
N8 N9 Cd3 118.5(4) . 5_565 ?
N10 N9 Cd3 132.8(3) . 5_565 ?
C3 N10 N9 105.8(5) . . ?
C3 N10 Cd1 132.8(4) . 14_554 ?
N9 N10 Cd1 119.9(4) . 14_554 ?
C7 N11 N12 106.8(5) . . ?
C7 N11 Cd3 128.6(5) . . ?
N12 N11 Cd3 122.6(4) . . ?
N12 N12 N11 108.6(3) 6_665 . ?
N12 N12 Cd1 121.84(11) 6_665 12 ?
N11 N12 Cd1 129.2(3) . 12 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.123

# start Validation Reply Form
_vrf_PLAT601_Cd                  
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PROBLEM:
RESPONSE: The hydrophobic voids in question don't occupy any solvents.
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# end Validation Reply Form