# 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 retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_CdSO4TPymT

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H21 Cd2 N9 O14 S2, H2 O'
_chemical_formula_sum            'C15 H23 Cd2 N9 O15 S2'
_chemical_formula_weight         858.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   23.8424(5)
_cell_length_b                   14.7858(3)
_cell_length_c                   7.6296(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2689.66(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    1.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31679
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         28.31
_reflns_number_total             3302
_reflns_number_gt                2972
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_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^)+(0.0352P)^2^+2.6304P] 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_number_reflns         3302
_refine_ls_number_parameters     197
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.376228(6) 0.701409(10) 0.067014(19) 0.01678(6) Uani 1 1 d . . .
S1 S 0.33879(2) 0.67078(4) 0.47884(6) 0.01671(10) Uani 1 1 d . . .
O1 O 0.32589(7) 0.58636(11) 0.57455(19) 0.0246(3) Uani 1 1 d . . .
O2 O 0.30325(7) 0.74394(11) 0.5497(2) 0.0247(3) Uani 1 1 d . . .
O3 O 0.39825(7) 0.69409(13) 0.4999(2) 0.0325(4) Uani 1 1 d . . .
O4 O 0.32512(6) 0.65686(11) 0.29173(19) 0.0235(3) Uani 1 1 d . . .
O5 O 0.42914(7) 0.73581(12) -0.1747(2) 0.0278(3) Uani 1 1 d . . .
H5B H 0.4165 0.7194 -0.2892 0.042 Uiso 1 1 d R . .
H5C H 0.4572 0.7863 -0.1820 0.042 Uiso 1 1 d R . .
O6 O 0.30010(8) 0.74705(16) -0.0933(2) 0.0405(5) Uani 1 1 d . . .
H6A H 0.2988 0.7435 -0.2182 0.061 Uiso 1 1 d R . .
H6B H 0.2613 0.7415 -0.0430 0.061 Uiso 1 1 d R . .
O7 O 0.35809(8) 0.56861(12) -0.0818(2) 0.0329(4) Uani 1 1 d . . .
H7A H 0.3438 0.5156 -0.0258 0.049 Uiso 1 1 d R . .
H7B H 0.3437 0.5726 -0.2053 0.049 Uiso 1 1 d R . .
O8 O 0.5000 0.87648(16) -0.2500 0.0444(7) Uani 1 2 d SD . .
H8B H 0.5298 0.9205 -0.2177 0.067 Uiso 1 1 d RD . .
N1 N 0.45408(7) 0.78701(11) 0.1930(2) 0.0158(3) Uani 1 1 d . . .
N2 N 0.5000 0.92593(17) 0.2500 0.0227(5) Uani 1 2 d S . .
N3 N 0.45605(7) 0.60459(11) 0.1751(2) 0.0164(3) Uani 1 1 d . . .
N4 N 0.35720(8) 0.87461(13) 0.1444(3) 0.0313(5) Uani 1 1 d . . .
N5 N 0.40452(8) 1.01600(13) 0.1591(3) 0.0332(5) Uani 1 1 d . . .
C1 C 0.45533(8) 0.87718(13) 0.2030(3) 0.0181(4) Uani 1 1 d . . .
C2 C 0.40219(9) 0.92598(14) 0.1643(3) 0.0226(4) Uani 1 1 d . . .
C3 C 0.30840(11) 0.91865(19) 0.1264(5) 0.0435(7) Uani 1 1 d . . .
H3A H 0.2748 0.8847 0.1150 0.052 Uiso 1 1 calc R . .
C4 C 0.30553(11) 1.01140(19) 0.1239(5) 0.0474(8) Uani 1 1 d . . .
H4A H 0.2706 1.0420 0.1141 0.057 Uiso 1 1 calc R . .
C5 C 0.35515(11) 1.05826(17) 0.1361(5) 0.0434(7) Uani 1 1 d . . .
H5A H 0.3545 1.1224 0.1281 0.052 Uiso 1 1 calc R . .
C6 C 0.5000 0.74521(18) 0.2500 0.0137(5) Uani 1 2 d S . .
C7 C 0.5000 0.64420(18) 0.2500 0.0139(5) Uani 1 2 d S . .
C8 C 0.45655(8) 0.51390(13) 0.1752(3) 0.0191(4) Uani 1 1 d . . .
H8A H 0.4263 0.4822 0.1225 0.023 Uiso 1 1 calc R . .
C9 C 0.5000 0.4653(2) 0.2500 0.0209(6) Uani 1 2 d S . .
H9A H 0.5000 0.4010 0.2500 0.025 Uiso 1 2 calc SR . .

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 0.01443(9) 0.01987(9) 0.01603(9) 0.00014(5) -0.00048(5) -0.00212(5)
S1 0.0159(2) 0.0217(2) 0.0125(2) -0.00076(18) 0.00049(17) 0.00065(18)
O1 0.0342(9) 0.0209(8) 0.0188(8) 0.0026(6) 0.0016(6) 0.0038(6)
O2 0.0284(8) 0.0224(8) 0.0231(8) -0.0036(6) -0.0016(6) 0.0059(6)
O3 0.0162(8) 0.0589(12) 0.0223(9) -0.0068(8) 0.0025(7) -0.0060(7)
O4 0.0234(7) 0.0338(9) 0.0134(7) -0.0005(6) 0.0007(6) -0.0049(6)
O5 0.0274(8) 0.0365(9) 0.0196(7) -0.0008(7) 0.0031(6) -0.0147(7)
O6 0.0262(9) 0.0733(14) 0.0220(9) -0.0040(9) -0.0014(7) 0.0193(9)
O7 0.0542(11) 0.0231(8) 0.0214(8) 0.0023(6) -0.0098(7) -0.0101(8)
O8 0.0252(12) 0.0151(11) 0.093(2) 0.000 -0.0074(13) 0.000
N1 0.0161(8) 0.0134(8) 0.0180(8) 0.0001(6) -0.0023(6) -0.0003(6)
N2 0.0181(11) 0.0136(11) 0.0364(15) 0.000 -0.0067(10) 0.000
N3 0.0162(7) 0.0145(8) 0.0184(8) -0.0012(6) 0.0009(6) -0.0013(6)
N4 0.0180(8) 0.0221(10) 0.0540(14) 0.0009(9) -0.0119(9) 0.0010(7)
N5 0.0246(10) 0.0158(9) 0.0591(14) 0.0019(9) -0.0119(9) 0.0039(7)
C1 0.0182(9) 0.0138(9) 0.0223(10) 0.0001(7) -0.0030(8) -0.0005(7)
C2 0.0196(10) 0.0150(9) 0.0333(12) -0.0015(8) -0.0064(8) 0.0009(8)
C3 0.0203(11) 0.0316(14) 0.079(2) -0.0059(14) -0.0154(13) 0.0028(10)
C4 0.0262(12) 0.0353(15) 0.081(2) -0.0067(15) -0.0185(14) 0.0129(11)
C5 0.0320(13) 0.0196(12) 0.079(2) -0.0027(13) -0.0174(14) 0.0091(10)
C6 0.0147(12) 0.0120(12) 0.0145(12) 0.000 0.0012(10) 0.000
C7 0.0161(12) 0.0112(12) 0.0145(12) 0.000 0.0024(10) 0.000
C8 0.0193(9) 0.0158(10) 0.0224(10) -0.0022(8) 0.0014(8) -0.0032(7)
C9 0.0250(14) 0.0129(13) 0.0248(15) 0.000 0.0034(12) 0.000

_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 O4 2.2041(15) . ?
Cd1 O5 2.2915(15) . ?
Cd1 O6 2.2904(17) . ?
Cd1 O7 2.3092(17) . ?
Cd1 N1 2.4438(16) . ?
Cd1 N3 2.5201(17) . ?
Cd1 N4 2.667(2) . ?
S1 O3 1.4679(17) . ?
S1 O2 1.4765(16) . ?
S1 O4 1.4787(15) . ?
S1 O1 1.4784(16) . ?
N1 C6 1.330(2) . ?
N1 C1 1.336(2) . ?
N2 C1 1.335(2) . ?
N2 C1 1.335(2) 3_655 ?
N3 C8 1.341(3) . ?
N3 C7 1.329(2) . ?
N4 C2 1.323(3) . ?
N4 C3 1.340(3) . ?
N5 C2 1.333(3) . ?
N5 C5 1.344(3) . ?
C1 C2 1.488(3) . ?
C3 C4 1.373(4) . ?
C4 C5 1.374(4) . ?
C6 N1 1.330(2) 3_655 ?
C6 C7 1.494(4) . ?
C7 N3 1.329(2) 3_655 ?
C8 C9 1.384(3) . ?
C9 C8 1.384(3) 3_655 ?

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
O4 Cd1 O5 175.33(6) . . ?
O4 Cd1 O6 93.74(6) . . ?
O5 Cd1 O6 86.63(6) . . ?
O4 Cd1 O7 91.43(6) . . ?
O5 Cd1 O7 84.03(6) . . ?
O6 Cd1 O7 80.76(7) . . ?
O4 Cd1 N1 105.59(6) . . ?
O5 Cd1 N1 77.50(6) . . ?
O6 Cd1 N1 131.26(7) . . ?
O7 Cd1 N1 140.91(6) . . ?
O4 Cd1 N3 89.61(6) . . ?
O5 Cd1 N3 88.49(6) . . ?
O6 Cd1 N3 160.15(7) . . ?
O7 Cd1 N3 79.59(6) . . ?
N1 Cd1 N3 65.91(6) . . ?
O4 Cd1 N4 91.19(7) . . ?
O5 Cd1 N4 93.36(7) . . ?
O6 Cd1 N4 72.57(7) . . ?
O7 Cd1 N4 153.32(6) . . ?
N1 Cd1 N4 62.92(6) . . ?
N3 Cd1 N4 126.98(6) . . ?
O3 S1 O2 110.01(10) . . ?
O3 S1 O4 110.57(9) . . ?
O2 S1 O4 109.19(9) . . ?
O3 S1 O1 110.18(10) . . ?
O2 S1 O1 108.57(9) . . ?
O4 S1 O1 108.27(9) . . ?
S1 O4 Cd1 125.99(9) . . ?
C6 N1 C1 115.26(18) . . ?
C6 N1 Cd1 120.87(14) . . ?
C1 N1 Cd1 123.80(13) . . ?
C1 N2 C1 114.6(2) . 3_655 ?
C8 N3 C7 115.66(18) . . ?
C8 N3 Cd1 125.10(13) . . ?
C7 N3 Cd1 119.06(14) . . ?
C2 N4 C3 115.9(2) . . ?
C2 N4 Cd1 116.02(15) . . ?
C3 N4 Cd1 126.26(16) . . ?
C2 N5 C5 115.6(2) . . ?
N2 C1 N1 124.89(19) . . ?
N2 C1 C2 118.09(18) . . ?
N1 C1 C2 116.98(17) . . ?
N4 C2 N5 127.1(2) . . ?
N4 C2 C1 115.78(18) . . ?
N5 C2 C1 117.05(18) . . ?
N4 C3 C4 122.0(2) . . ?
C5 C4 C3 117.4(2) . . ?
N5 C5 C4 121.9(2) . . ?
N1 C6 N1 124.6(2) 3_655 . ?
N1 C6 C7 117.69(12) 3_655 . ?
N1 C6 C7 117.69(12) . . ?
N3 C7 N3 127.7(2) 3_655 . ?
N3 C7 C6 116.13(12) 3_655 . ?
N3 C7 C6 116.13(12) . . ?
N3 C8 C9 121.7(2) . . ?
C8 C9 C8 117.4(3) 3_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 S1 O4 Cd1 -16.79(15) . . . . ?
O2 S1 O4 Cd1 104.38(12) . . . . ?
O1 S1 O4 Cd1 -137.59(11) . . . . ?
O6 Cd1 O4 S1 -139.15(12) . . . . ?
O7 Cd1 O4 S1 140.01(12) . . . . ?
N1 Cd1 O4 S1 -4.37(13) . . . . ?
N3 Cd1 O4 S1 60.43(12) . . . . ?
N4 Cd1 O4 S1 -66.54(12) . . . . ?
O4 Cd1 N1 C6 84.73(12) . . . . ?
O5 Cd1 N1 C6 -91.65(12) . . . . ?
O6 Cd1 N1 C6 -165.71(10) . . . . ?
O7 Cd1 N1 C6 -27.87(17) . . . . ?
N3 Cd1 N1 C6 2.35(11) . . . . ?
N4 Cd1 N1 C6 167.94(15) . . . . ?
O4 Cd1 N1 C1 -98.39(17) . . . . ?
O5 Cd1 N1 C1 85.23(17) . . . . ?
O6 Cd1 N1 C1 11.2(2) . . . . ?
O7 Cd1 N1 C1 149.01(15) . . . . ?
N3 Cd1 N1 C1 179.22(18) . . . . ?
N4 Cd1 N1 C1 -15.19(16) . . . . ?
O4 Cd1 N3 C8 69.22(17) . . . . ?
O5 Cd1 N3 C8 -106.51(17) . . . . ?
O6 Cd1 N3 C8 -30.8(3) . . . . ?
O7 Cd1 N3 C8 -22.31(16) . . . . ?
N1 Cd1 N3 C8 176.52(18) . . . . ?
N4 Cd1 N3 C8 160.41(16) . . . . ?
O4 Cd1 N3 C7 -105.69(11) . . . . ?
O5 Cd1 N3 C7 78.58(11) . . . . ?
O6 Cd1 N3 C7 154.33(16) . . . . ?
O7 Cd1 N3 C7 162.78(12) . . . . ?
N1 Cd1 N3 C7 1.61(10) . . . . ?
N4 Cd1 N3 C7 -14.50(15) . . . . ?
O4 Cd1 N4 C2 125.48(18) . . . . ?
O5 Cd1 N4 C2 -55.58(19) . . . . ?
O6 Cd1 N4 C2 -141.0(2) . . . . ?
O7 Cd1 N4 C2 -138.97(17) . . . . ?
N1 Cd1 N4 C2 18.55(17) . . . . ?
N3 Cd1 N4 C2 35.1(2) . . . . ?
O4 Cd1 N4 C3 -70.6(3) . . . . ?
O5 Cd1 N4 C3 108.3(3) . . . . ?
O6 Cd1 N4 C3 22.9(3) . . . . ?
O7 Cd1 N4 C3 24.9(3) . . . . ?
N1 Cd1 N4 C3 -177.6(3) . . . . ?
N3 Cd1 N4 C3 -161.0(2) . . . . ?
C1 N2 C1 N1 -3.28(15) 3_655 . . . ?
C1 N2 C1 C2 174.6(2) 3_655 . . . ?
C6 N1 C1 N2 6.1(3) . . . . ?
Cd1 N1 C1 N2 -170.89(12) . . . . ?
C6 N1 C1 C2 -171.74(16) . . . . ?
Cd1 N1 C1 C2 11.2(3) . . . . ?
C3 N4 C2 N5 -3.8(4) . . . . ?
Cd1 N4 C2 N5 161.8(2) . . . . ?
C3 N4 C2 C1 173.8(3) . . . . ?
Cd1 N4 C2 C1 -20.6(3) . . . . ?
C5 N5 C2 N4 2.0(4) . . . . ?
C5 N5 C2 C1 -175.5(2) . . . . ?
N2 C1 C2 N4 -170.2(2) . . . . ?
N1 C1 C2 N4 7.9(3) . . . . ?
N2 C1 C2 N5 7.7(3) . . . . ?
N1 C1 C2 N5 -174.3(2) . . . . ?
C2 N4 C3 C4 1.7(5) . . . . ?
Cd1 N4 C3 C4 -162.2(3) . . . . ?
N4 C3 C4 C5 1.7(6) . . . . ?
C2 N5 C5 C4 1.8(5) . . . . ?
C3 C4 C5 N5 -3.5(6) . . . . ?
C1 N1 C6 N1 -2.84(13) . . . 3_655 ?
Cd1 N1 C6 N1 174.30(13) . . . 3_655 ?
C1 N1 C6 C7 177.16(13) . . . . ?
Cd1 N1 C6 C7 -5.71(13) . . . . ?
C8 N3 C7 N3 -0.25(13) . . . 3_655 ?
Cd1 N3 C7 N3 175.13(12) . . . 3_655 ?
C8 N3 C7 C6 179.75(13) . . . . ?
Cd1 N3 C7 C6 -4.87(12) . . . . ?
N1 C6 C7 N3 6.94(11) 3_655 . . 3_655 ?
N1 C6 C7 N3 -173.05(11) . . . 3_655 ?
N1 C6 C7 N3 -173.06(11) 3_655 . . . ?
N1 C6 C7 N3 6.94(11) . . . . ?
C7 N3 C8 C9 0.5(3) . . . . ?
Cd1 N3 C8 C9 -174.57(10) . . . . ?
N3 C8 C9 C8 -0.26(14) . . . 3_655 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 955952'