# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Housecroft, Catherine E.'

_publ_contact_author_name        'Housecroft, Catherine E.'
_publ_contact_author_email       Catherine.Housecroft@unibas.ch

_publ_section_title              
;
Sheet, ladder or chain? Small substituents in
4'-phenyl-4,2':6',4"-terpyridines control dimensionality
in cadmium(II) coordination polymers
;

data_gq129
_database_code_depnum_ccdc_archive 'CCDC 780129'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H24 Cd N6 O8, H2 O'
_chemical_formula_sum            'C23 H26 Cd N6 O9'
_chemical_formula_weight         642.91

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  -P2yn

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

_cell_length_a                   7.4257(15)
_cell_length_b                   24.942(5)
_cell_length_c                   14.488(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.87(3)
_cell_angle_gamma                90.00
_cell_volume                     2605.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12418
_cell_measurement_theta_min      4.21
_cell_measurement_theta_max      63.37

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8766
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_process_details   '(Blessing, 1951)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47412
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         28.50
_reflns_number_total             6633
_reflns_number_gt                6229
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS'
_computing_cell_refinement       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0278P)^2^+10.3589P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6633
_refine_ls_number_parameters     373
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.163
_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 0.25844(3) 0.239315(10) 0.248907(17) 0.01820(8) Uani 1 1 d U . .
N1 N 0.2623(5) 0.30647(12) 0.1443(2) 0.0255(6) Uani 1 1 d U A .
N2 N 0.2520(4) 0.49048(12) 0.0153(2) 0.0212(6) Uani 1 1 d . . .
N3 N 0.2146(5) 0.67424(12) 0.1406(2) 0.0219(6) Uani 1 1 d . . .
C1 C 0.2667(5) 0.30082(14) 0.0533(2) 0.0234(7) Uani 1 1 d . . .
H1A H 0.2701 0.2656 0.0289 0.028 Uiso 1 1 calc R A .
C2 C 0.2666(6) 0.34381(14) -0.0073(2) 0.0240(7) Uani 1 1 d . A .
H2A H 0.2679 0.3378 -0.0719 0.029 Uiso 1 1 calc R . .
C3 C 0.2647(5) 0.39572(14) 0.0272(2) 0.0220(7) Uani 1 1 d . . .
C4 C 0.2603(9) 0.40107(16) 0.1217(3) 0.0470(14) Uani 1 1 d . A .
H4A H 0.2591 0.4357 0.1486 0.056 Uiso 1 1 calc R . .
C5 C 0.2575(9) 0.35632(17) 0.1765(3) 0.0464(13) Uani 1 1 d U . .
H5A H 0.2520 0.3612 0.2408 0.056 Uiso 1 1 calc R A .
C6 C 0.2654(5) 0.44492(14) -0.0309(2) 0.0199(6) Uani 1 1 d . A .
C7 C 0.2758(5) 0.44329(14) -0.1258(2) 0.0211(7) Uani 1 1 d . . .
H7A H 0.2839 0.4099 -0.1561 0.025 Uiso 1 1 calc R A .
C8 C 0.2742(5) 0.49142(14) -0.1759(2) 0.0185(6) Uani 1 1 d . A .
C9 C 0.2624(5) 0.53886(14) -0.1263(2) 0.0213(7) Uani 1 1 d . . .
H9A H 0.2625 0.5725 -0.1569 0.026 Uiso 1 1 calc R A .
C10 C 0.2504(5) 0.53672(14) -0.0317(2) 0.0203(6) Uani 1 1 d . A .
C11 C 0.1888(7) 0.62431(15) 0.1688(3) 0.0301(8) Uani 1 1 d . . .
H11A H 0.1616 0.6194 0.2290 0.036 Uiso 1 1 calc R . .
C12 C 0.2000(7) 0.57955(15) 0.1143(3) 0.0296(8) Uani 1 1 d . A .
H12A H 0.1834 0.5448 0.1377 0.036 Uiso 1 1 calc R . .
C13 C 0.2355(5) 0.58556(14) 0.0251(2) 0.0214(7) Uani 1 1 d . . .
C14 C 0.2551(6) 0.63762(14) -0.0059(3) 0.0268(8) Uani 1 1 d . A .
H14A H 0.2761 0.6438 -0.0672 0.032 Uiso 1 1 calc R . .
C15 C 0.2436(6) 0.68042(15) 0.0538(3) 0.0264(7) Uani 1 1 d . . .
H15A H 0.2571 0.7157 0.0318 0.032 Uiso 1 1 calc R A .
C16 C 0.2781(5) 0.49210(14) -0.2773(2) 0.0196(6) Uani 1 1 d . . .
C17 C 0.3300(5) 0.44726(14) -0.3223(2) 0.0225(7) Uani 1 1 d . A .
H17A H 0.3720 0.4161 -0.2857 0.027 Uiso 1 1 calc R . .
C18 C 0.3223(5) 0.44670(15) -0.4186(3) 0.0234(7) Uani 1 1 d . . .
H18A H 0.3575 0.4153 -0.4469 0.028 Uiso 1 1 calc R A .
C19 C 0.2626(5) 0.49239(14) -0.4750(2) 0.0215(7) Uani 1 1 d . A .
C20 C 0.2102(5) 0.53760(14) -0.4300(2) 0.0237(7) Uani 1 1 d . . .
H20A H 0.1682 0.5689 -0.4662 0.028 Uiso 1 1 calc R A .
C21 C 0.2189(5) 0.53722(14) -0.3337(2) 0.0230(7) Uani 1 1 d . A .
H21A H 0.1837 0.5685 -0.3050 0.028 Uiso 1 1 calc R . .
N4 N 0.2567(5) 0.49309(14) -0.5705(2) 0.0289(7) Uani 1 1 d . . .
C22 C 0.2867(7) 0.44488(18) -0.6195(3) 0.0350(9) Uani 1 1 d . A .
H22A H 0.4110 0.4309 -0.5912 0.053 Uiso 1 1 calc R . .
H22B H 0.2760 0.4529 -0.6868 0.053 Uiso 1 1 calc R . .
H22C H 0.1937 0.4180 -0.6138 0.053 Uiso 1 1 calc R . .
C23 C 0.1975(7) 0.54078(17) -0.6263(3) 0.0319(9) Uani 1 1 d . A .
H23A H 0.0681 0.5487 -0.6266 0.048 Uiso 1 1 calc R . .
H23B H 0.2082 0.5349 -0.6917 0.048 Uiso 1 1 calc R . .
H23C H 0.2761 0.5711 -0.5986 0.048 Uiso 1 1 calc R . .
O1 O 0.0601(4) 0.18377(12) 0.14125(19) 0.0262(5) Uani 1 1 d D A .
H11 H -0.054(3) 0.188(2) 0.136(4) 0.031 Uiso 1 1 d D . .
H10 H 0.084(7) 0.177(2) 0.088(2) 0.031 Uiso 1 1 d D . .
O2 O -0.0184(4) 0.26989(14) 0.2725(2) 0.0357(7) Uani 1 1 d D A 1
H21 H -0.001(8) 0.2883(19) 0.321(3) 0.043 Uiso 1 1 d D B 1
H20 H -0.136(3) 0.273(2) 0.258(4) 0.043 Uiso 1 1 d D C 1
N10 N 0.5097(4) 0.30372(12) 0.3955(2) 0.0231(6) Uani 1 1 d . . .
O10 O 0.5650(4) 0.27953(13) 0.3317(2) 0.0367(7) Uani 1 1 d . A .
O11 O 0.3432(4) 0.30180(12) 0.3956(2) 0.0313(6) Uani 1 1 d U A .
O12 O 0.6221(4) 0.32924(12) 0.45848(19) 0.0278(6) Uani 1 1 d . A .
N20 N 0.6116(4) 0.19076(12) 0.1720(2) 0.0221(6) Uani 1 1 d . . .
O20 O 0.4389(4) 0.18877(11) 0.1576(2) 0.0263(5) Uani 1 1 d . A .
O21 O 0.7133(4) 0.18356(12) 0.2529(2) 0.0309(6) Uani 1 1 d . A .
O22 O 0.6828(4) 0.19975(17) 0.1034(2) 0.0433(8) Uani 1 1 d . A .
O100 O -0.0272(4) 0.33438(14) 0.4182(2) 0.0350(7) Uani 1 1 d D . .
H101 H -0.133(4) 0.332(2) 0.430(4) 0.042 Uiso 1 1 d D . .
H100 H 0.039(7) 0.321(2) 0.468(3) 0.042 Uiso 1 1 d 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 0.02322(12) 0.01664(12) 0.01506(11) 0.00236(8) 0.00517(8) -0.00149(9)
N1 0.0443(19) 0.0158(14) 0.0177(13) 0.0018(11) 0.0098(13) 0.0000(13)
N2 0.0312(16) 0.0165(13) 0.0162(13) -0.0013(11) 0.0066(11) 0.0010(12)
N3 0.0329(16) 0.0170(13) 0.0158(13) -0.0021(10) 0.0061(12) 0.0019(12)
C1 0.0365(19) 0.0161(15) 0.0185(15) -0.0015(12) 0.0081(14) -0.0026(14)
C2 0.039(2) 0.0188(16) 0.0154(15) -0.0012(12) 0.0092(14) -0.0017(14)
C3 0.0359(19) 0.0158(15) 0.0145(15) 0.0009(12) 0.0063(13) 0.0012(13)
C4 0.110(5) 0.0155(18) 0.0186(18) -0.0001(14) 0.021(2) 0.005(2)
C5 0.105(4) 0.0211(19) 0.0172(17) 0.0010(14) 0.022(2) 0.005(2)
C6 0.0291(17) 0.0159(15) 0.0148(15) 0.0004(11) 0.0054(13) -0.0009(13)
C7 0.0306(17) 0.0171(15) 0.0160(15) -0.0015(12) 0.0064(13) 0.0005(13)
C8 0.0229(15) 0.0184(15) 0.0146(14) -0.0012(12) 0.0055(12) -0.0004(12)
C9 0.0313(17) 0.0172(15) 0.0161(15) 0.0006(12) 0.0069(13) -0.0014(13)
C10 0.0280(17) 0.0168(15) 0.0168(15) -0.0026(12) 0.0065(13) -0.0010(13)
C11 0.057(3) 0.0211(17) 0.0150(15) -0.0012(13) 0.0133(16) 0.0023(17)
C12 0.054(2) 0.0170(16) 0.0215(17) 0.0004(13) 0.0156(17) 0.0008(16)
C13 0.0280(17) 0.0188(16) 0.0181(15) -0.0024(12) 0.0069(13) 0.0003(13)
C14 0.044(2) 0.0199(16) 0.0211(17) -0.0011(13) 0.0168(16) -0.0015(15)
C15 0.042(2) 0.0170(16) 0.0232(17) -0.0007(13) 0.0138(15) -0.0012(15)
C16 0.0260(16) 0.0184(15) 0.0150(14) -0.0004(12) 0.0064(12) -0.0003(12)
C17 0.0323(18) 0.0189(16) 0.0174(16) 0.0022(12) 0.0079(14) 0.0021(13)
C18 0.0344(19) 0.0195(16) 0.0178(16) -0.0009(13) 0.0090(14) 0.0026(14)
C19 0.0284(17) 0.0217(16) 0.0154(15) 0.0019(12) 0.0073(13) -0.0006(13)
C20 0.0345(19) 0.0184(16) 0.0185(16) 0.0033(13) 0.0065(14) 0.0027(14)
C21 0.0346(19) 0.0163(15) 0.0190(16) -0.0004(12) 0.0081(14) 0.0006(14)
N4 0.048(2) 0.0251(16) 0.0160(14) 0.0016(12) 0.0115(13) 0.0026(14)
C22 0.054(3) 0.033(2) 0.0202(18) -0.0052(15) 0.0137(18) 0.0015(19)
C23 0.049(2) 0.029(2) 0.0173(16) 0.0056(14) 0.0064(16) -0.0010(17)
O1 0.0227(12) 0.0357(15) 0.0210(12) -0.0090(11) 0.0069(10) -0.0039(11)
O2 0.0279(14) 0.0450(18) 0.0357(16) -0.0188(14) 0.0106(12) -0.0035(13)
N10 0.0270(15) 0.0191(14) 0.0213(14) 0.0014(11) 0.0021(12) -0.0023(11)
O10 0.0367(16) 0.0433(18) 0.0296(15) -0.0160(13) 0.0069(12) -0.0039(13)
O11 0.0246(13) 0.0319(15) 0.0361(14) -0.0036(11) 0.0049(11) -0.0047(11)
O12 0.0286(13) 0.0341(15) 0.0199(12) -0.0057(11) 0.0042(10) -0.0084(11)
N20 0.0230(14) 0.0234(15) 0.0210(14) -0.0002(11) 0.0076(11) 0.0008(11)
O20 0.0186(12) 0.0303(14) 0.0314(14) -0.0043(11) 0.0086(10) -0.0019(10)
O21 0.0331(15) 0.0342(15) 0.0225(13) 0.0027(11) 0.0010(11) 0.0066(12)
O22 0.0261(14) 0.082(3) 0.0239(14) 0.0060(15) 0.0101(12) -0.0067(15)
O100 0.0248(14) 0.0465(18) 0.0339(16) -0.0102(14) 0.0072(12) 0.0014(13)

_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 N3 2.255(3) 2_545 ?
Cd1 N1 2.264(3) . ?
Cd1 O2 2.294(3) . ?
Cd1 O1 2.328(3) . ?
Cd1 O20 2.446(3) . ?
Cd1 O10 2.514(3) . ?
Cd1 O11 2.588(3) . ?
N1 C5 1.332(5) . ?
N1 C1 1.333(4) . ?
N2 C6 1.335(4) . ?
N2 C10 1.338(5) . ?
N3 C15 1.334(5) . ?
N3 C11 1.339(5) . ?
N3 Cd1 2.255(3) 2 ?
C1 C2 1.387(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(5) . ?
C3 C6 1.489(5) . ?
C4 C5 1.373(6) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.395(5) . ?
C7 C8 1.401(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(5) . ?
C8 C16 1.476(4) . ?
C9 C10 1.395(5) . ?
C9 H9A 0.9500 . ?
C10 C13 1.489(5) . ?
C11 C12 1.381(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(5) . ?
C14 C15 1.390(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(5) . ?
C16 C21 1.399(5) . ?
C17 C18 1.382(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.411(5) . ?
C18 H18A 0.9500 . ?
C19 N4 1.374(4) . ?
C19 C20 1.404(5) . ?
C20 C21 1.381(5) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
N4 C22 1.440(5) . ?
N4 C23 1.446(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O1 H11 0.837(19) . ?
O1 H10 0.844(19) . ?
O2 H21 0.83(2) . ?
O2 H20 0.85(2) . ?
N10 O11 1.238(4) . ?
N10 O10 1.252(4) . ?
N10 O12 1.253(4) . ?
N20 O21 1.247(4) . ?
N20 O20 1.250(4) . ?
N20 O22 1.252(4) . ?
O100 H101 0.84(2) . ?
O100 H100 0.84(2) . ?

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
N3 Cd1 N1 174.17(13) 2_545 . ?
N3 Cd1 O2 93.64(12) 2_545 . ?
N1 Cd1 O2 90.55(13) . . ?
N3 Cd1 O1 88.94(11) 2_545 . ?
N1 Cd1 O1 95.69(11) . . ?
O2 Cd1 O1 81.50(10) . . ?
N3 Cd1 O20 92.64(11) 2_545 . ?
N1 Cd1 O20 85.58(11) . . ?
O2 Cd1 O20 151.48(10) . . ?
O1 Cd1 O20 70.83(9) . . ?
N3 Cd1 O10 91.85(12) 2_545 . ?
N1 Cd1 O10 82.47(12) . . ?
O2 Cd1 O10 122.52(10) . . ?
O1 Cd1 O10 155.83(10) . . ?
O20 Cd1 O10 85.00(9) . . ?
N3 Cd1 O11 83.55(10) 2_545 . ?
N1 Cd1 O11 93.71(11) . . ?
O2 Cd1 O11 74.19(10) . . ?
O1 Cd1 O11 153.97(9) . . ?
O20 Cd1 O11 134.21(9) . . ?
O10 Cd1 O11 49.75(9) . . ?
C5 N1 C1 117.0(3) . . ?
C5 N1 Cd1 116.8(2) . . ?
C1 N1 Cd1 126.2(2) . . ?
C6 N2 C10 118.1(3) . . ?
C15 N3 C11 117.5(3) . . ?
C15 N3 Cd1 125.4(2) . 2 ?
C11 N3 Cd1 116.6(2) . 2 ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 C6 118.9(3) . . ?
C2 C3 C6 124.3(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
N1 C5 C4 123.4(4) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C7 123.2(3) . . ?
N2 C6 C3 114.1(3) . . ?
C7 C6 C3 122.8(3) . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 116.9(3) . . ?
C9 C8 C16 121.4(3) . . ?
C7 C8 C16 121.7(3) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 C13 114.6(3) . . ?
C9 C10 C13 122.8(3) . . ?
N3 C11 C12 123.0(3) . . ?
N3 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 117.3(3) . . ?
C12 C13 C10 118.8(3) . . ?
C14 C13 C10 123.8(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
N3 C15 C14 123.1(3) . . ?
N3 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
C17 C16 C21 117.0(3) . . ?
C17 C16 C8 122.0(3) . . ?
C21 C16 C8 120.9(3) . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
N4 C19 C20 120.8(3) . . ?
N4 C19 C18 121.6(3) . . ?
C20 C19 C18 117.6(3) . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C16 121.9(3) . . ?
C20 C21 H21A 119.1 . . ?
C16 C21 H21A 119.1 . . ?
C19 N4 C22 120.9(3) . . ?
C19 N4 C23 120.4(3) . . ?
C22 N4 C23 118.3(3) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Cd1 O1 H11 117(3) . . ?
Cd1 O1 H10 119(3) . . ?
H11 O1 H10 111(5) . . ?
Cd1 O2 H21 110(4) . . ?
Cd1 O2 H20 153(4) . . ?
H21 O2 H20 96(5) . . ?
O11 N10 O10 119.1(3) . . ?
O11 N10 O12 120.7(3) . . ?
O10 N10 O12 120.2(3) . . ?
N10 O10 Cd1 97.2(2) . . ?
N10 O11 Cd1 93.9(2) . . ?
O21 N20 O20 121.1(3) . . ?
O21 N20 O22 119.7(3) . . ?
O20 N20 O22 119.1(3) . . ?
N20 O20 Cd1 124.3(2) . . ?
H101 O100 H100 101(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.255
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.131