Supplementary Material (ESI) for Chemical Communications

This journal is (C) The Royal Society of Chemistry 2001



data_d 

_database_code_CSD                  168461



_journal_coden_Cambridge      182



_publ_requested_journal       'Chemical Communications'



loop_

_publ_author_name

'Cui, Chuan-Peng'

'Dai, Jing-Cao'

'Du, Wen-Xing'

'Fu, Zhi-Yong'

'Hu, Sheng-Min'

'Sun, Rui-Qing'

'Wu, Xin-Tao'

'Wu, Li-Ming'

'Zhang, Han-Hui'



_publ_contact_author_name     	'Prof Xin-Tao Wu'  

_publ_contact_author_address 

;

Chemistry

Fujian Institute of Research on the Structure of Matter, CAS

West River

Fuzhou

Fujian

350002

CHINA

;



_publ_contact_author_email       'WXT@MS.FJIRSM.AC.CN'



_publ_section_title		

;

A novel ribbon-candy-like supramolecular architecture with twofold

interpenetration frameworks formed by cadmiumII-terephthalate polymer

containing giant rhombic channels displaying strong fluorescent emission

;



_audit_creation_method            SHELXL-97 

_chemical_name_systematic 

; 

? 

; 

_chemical_name_common             ? 

_chemical_melting_point           ? 

_chemical_formula_moiety          ? 

_chemical_formula_sum 

'C33 H30 Cd Cl O6 P' 

_chemical_formula_weight          701.39 



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' 

'O'  'O'   0.0106   0.0060 

'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

'P'  'P'   0.1023   0.0942 

'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' 

'Cd'  'Cd'  -0.8075   1.2024 

'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 



_symmetry_cell_setting            Tetragonal 

_symmetry_space_group_name_H-M    P4(2)/n 



loop_ 

_symmetry_equiv_pos_as_xyz 

'x, y, z' 

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

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

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

'-x, -y, -z' 

'x-1/2, y-1/2, -z' 

'y, -x-1/2, -z-1/2' 

'-y-1/2, x, -z-1/2' 



_cell_length_a                    18.6679(2) 

_cell_length_b                    18.6679(2) 

_cell_length_c                    17.8347(2) 

_cell_angle_alpha                 90.00 

_cell_angle_beta                  90.00 

_cell_angle_gamma                 90.00 

_cell_volume                      6215.22(12) 

_cell_formula_units_Z             8 

_cell_measurement_temperature     293(2) 

_cell_measurement_reflns_used     ? 

_cell_measurement_theta_min       ? 

_cell_measurement_theta_max       ? 



_exptl_crystal_description        prism 

_exptl_crystal_colour             colorless 

_exptl_crystal_size_max           0.40 

_exptl_crystal_size_mid           0.34 

_exptl_crystal_size_min           0.28 

_exptl_crystal_density_meas       ? 

_exptl_crystal_density_diffrn     1.499 

_exptl_crystal_density_method     'not measured' 

_exptl_crystal_F_000              2848 

_exptl_absorpt_coefficient_mu     0.883 

_exptl_absorpt_correction_type    empirical 

_exptl_absorpt_correction_T_min   0.865520 

_exptl_absorpt_correction_T_max   1.000000 

_exptl_absorpt_process_details    SADABS(Sheldrick, 1996)



_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   'Siemens Smart CCD' 

_diffrn_measurement_method        '\w scans' 

_diffrn_detector_area_resol_mean  ? 

_diffrn_standards_number          none 

_diffrn_standards_interval_count  none 

_diffrn_standards_interval_time   none 

_diffrn_standards_decay_%         none 

_diffrn_reflns_number             21688 

_diffrn_reflns_av_R_equivalents   0.0498 

_diffrn_reflns_av_sigmaI/netI     0.0495 

_diffrn_reflns_limit_h_min        -13 

_diffrn_reflns_limit_h_max        22 

_diffrn_reflns_limit_k_min        -22 

_diffrn_reflns_limit_k_max        22 

_diffrn_reflns_limit_l_min        -21 

_diffrn_reflns_limit_l_max        18 

_diffrn_reflns_theta_min          1.54 

_diffrn_reflns_theta_max          25.17 

_reflns_number_total              5529 

_reflns_number_gt                 3735 

_reflns_threshold_expression      >2sigma(I) 



_computing_data_collection        'Siemens SMART' 

_computing_cell_refinement        'Siemens SMART' 

_computing_data_reduction         'Siemens XPREP' 

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 

_computing_molecular_graphics     'Siemens SHELXTL' 

_computing_publication_material   'Siemens 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^)+(0.0561P)^2^+2.6317P] 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          5529 

_refine_ls_number_parameters      379 

_refine_ls_number_restraints      0 

_refine_ls_R_factor_all           0.0852 

_refine_ls_R_factor_gt            0.0428 

_refine_ls_wR_factor_ref          0.1288 

_refine_ls_wR_factor_gt           0.0988 

_refine_ls_goodness_of_fit_ref    1.152 

_refine_ls_restrained_S_all       1.152 

_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 0.572825(19) 0.432883(19) 0.006110(17) 0.04304(14) Uani 1 1 d . . . 

P1 P 1.01479(7) 0.65286(8) 0.06886(8) 0.0519(4) Uani 1 1 d . . . 

Cl1 Cl 0.54698(7) 0.55606(7) 0.06451(7) 0.0559(4) Uani 1 1 d . . . 

O2 O 0.6526(2) 0.47857(18) -0.07849(19) 0.0612(10) Uani 1 1 d . . . 

C1 C 0.7095(2) 0.4195(2) -0.1808(2) 0.0381(11) Uani 1 1 d . . . 

O1 O 0.63837(19) 0.36253(19) -0.08743(19) 0.0590(9) Uani 1 1 d . . . 

C7 C 0.6639(3) 0.4198(3) -0.1113(3) 0.0454(12) Uani 1 1 d . . . 

C21 C 1.0213(3) 0.5806(3) 0.1339(3) 0.0505(13) Uani 1 1 d . . . 

C6 C 0.7233(3) 0.4824(3) -0.2189(3) 0.0482(13) Uani 1 1 d . . . 

H6A H 0.7047 0.5252 -0.2008 0.058 Uiso 1 1 calc R . . 

C2 C 0.7374(3) 0.3569(2) -0.2086(3) 0.0484(12) Uani 1 1 d . . . 

H2A H 0.7273 0.3139 -0.1846 0.058 Uiso 1 1 calc R . . 

C22 C 1.0784(3) 0.5326(3) 0.1329(3) 0.0621(15) Uani 1 1 d . . . 

H22A H 1.1142 0.5377 0.0970 0.075 Uiso 1 1 calc R . . 

C31 C 0.9292(3) 0.6492(3) 0.0238(3) 0.0489(12) Uani 1 1 d . . . 

C35 C 0.8224(3) 0.5865(4) -0.0118(3) 0.0637(15) Uani 1 1 d . . . 

H35A H 0.7938 0.5457 -0.0098 0.076 Uiso 1 1 calc R . . 

C36 C 0.8871(3) 0.5883(3) 0.0262(3) 0.0518(13) Uani 1 1 d . . . 

H36A H 0.9022 0.5486 0.0534 0.062 Uiso 1 1 calc R . . 

C46 C 1.0095(4) 0.7213(4) 0.2550(4) 0.087(2) Uani 1 1 d . . . 

H46A H 1.0539 0.6987 0.2569 0.105 Uiso 1 1 calc R . . 

C26 C 0.9687(3) 0.5719(3) 0.1888(3) 0.0629(15) Uani 1 1 d . . . 

H26A H 0.9299 0.6032 0.1904 0.075 Uiso 1 1 calc R . . 

C16 C 1.0695(3) 0.6180(3) -0.0704(3) 0.0591(14) Uani 1 1 d . . . 

H16A H 1.0231 0.6045 -0.0832 0.071 Uiso 1 1 calc R . . 

C25 C 0.9737(4) 0.5176(4) 0.2404(3) 0.0757(18) Uani 1 1 d . . . 

H25A H 0.9385 0.5120 0.2769 0.091 Uiso 1 1 calc R . . 

C23 C 1.0827(4) 0.4781(4) 0.1841(4) 0.0801(19) Uani 1 1 d . . . 

H23A H 1.1205 0.4457 0.1824 0.096 Uiso 1 1 calc R . . 

C13 C 1.2075(3) 0.6550(4) -0.0336(4) 0.085(2) Uani 1 1 d . . . 

H13A H 1.2545 0.6663 -0.0208 0.102 Uiso 1 1 calc R . . 

C14 C 1.1926(3) 0.6292(3) -0.1026(4) 0.0723(17) Uani 1 1 d . . . 

H14A H 1.2293 0.6243 -0.1375 0.087 Uiso 1 1 calc R . . 

C15 C 1.1246(3) 0.6105(3) -0.1217(3) 0.0727(17) Uani 1 1 d . . . 

H15A H 1.1150 0.5927 -0.1694 0.087 Uiso 1 1 calc R . . 

C41 C 0.9847(3) 0.7479(3) 0.1867(4) 0.0672(16) Uani 1 1 d . . . 

C11 C 1.0835(3) 0.6453(3) -0.0001(3) 0.0556(14) Uani 1 1 d . . . 

C47 C 1.0268(4) 0.7383(3) 0.1159(4) 0.083(2) Uani 1 1 d . . . 

H47A H 1.0773 0.7440 0.1276 0.100 Uiso 1 1 calc R . . 

H47B H 1.0138 0.7762 0.0814 0.100 Uiso 1 1 calc R . . 

C24 C 1.0307(4) 0.4717(4) 0.2381(4) 0.084(2) Uani 1 1 d . . . 

H24A H 1.0343 0.4356 0.2738 0.101 Uiso 1 1 calc R . . 

C45 C 0.9697(5) 0.7277(4) 0.3200(4) 0.098(2) Uani 1 1 d . . . 

H45A H 0.9865 0.7086 0.3648 0.118 Uiso 1 1 calc R . . 

C12 C 1.1532(3) 0.6644(4) 0.0178(4) 0.086(2) Uani 1 1 d . . . 

H12A H 1.1634 0.6836 0.0647 0.103 Uiso 1 1 calc R . . 

O02 O 0.61993(19) 0.62162(19) -0.1116(2) 0.0640(10) Uani 1 1 d . . . 

C32 C 0.9057(3) 0.7073(3) -0.0186(4) 0.081(2) Uani 1 1 d . . . 

H32A H 0.9331 0.7488 -0.0211 0.097 Uiso 1 1 calc R . . 

C34 C 0.8007(4) 0.6448(4) -0.0523(4) 0.087(2) Uani 1 1 d . . . 

H34A H 0.7568 0.6439 -0.0769 0.105 Uiso 1 1 calc R . . 

C33 C 0.8422(4) 0.7032(4) -0.0566(4) 0.100(3) Uani 1 1 d . . . 

H33A H 0.8275 0.7417 -0.0860 0.120 Uiso 1 1 calc R . . 

C42 C 0.9199(4) 0.7819(3) 0.1863(4) 0.0814(19) Uani 1 1 d . . . 

H42A H 0.9020 0.8004 0.1417 0.098 Uiso 1 1 calc R . . 

C43 C 0.8805(4) 0.7889(4) 0.2524(6) 0.096(2) Uani 1 1 d . . . 

H43A H 0.8365 0.8124 0.2515 0.115 Uiso 1 1 calc R . . 

C44 C 0.9055(5) 0.7621(5) 0.3174(5) 0.103(3) Uani 1 1 d . . . 

H44A H 0.8786 0.7672 0.3610 0.124 Uiso 1 1 calc R . . 

O01 O 0.6733(2) 0.6789(2) -0.2443(2) 0.0846(13) Uani 1 1 d . . . 

C3 C 0.7803(3) 0.3570(2) -0.2718(3) 0.0480(12) Uani 1 1 d . . . 

H3A H 0.8005 0.3143 -0.2886 0.058 Uiso 1 1 calc R . . 

C4 C 0.7933(2) 0.4197(2) -0.3100(2) 0.0390(11) Uani 1 1 d . . . 

C8 C 0.8411(2) 0.4199(3) -0.3784(2) 0.0416(11) Uani 1 1 d . . . 

C5 C 0.7643(3) 0.4827(3) -0.2833(3) 0.0471(12) Uani 1 1 d . . . 

H5A H 0.7724 0.5254 -0.3088 0.056 Uiso 1 1 calc R . . 

O3 O 0.87909(18) 0.36682(17) -0.39217(19) 0.0542(9) Uani 1 1 d . . . 

O4 O 0.84190(18) 0.47506(17) -0.41929(18) 0.0536(9) 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 0.0477(2) 0.0455(2) 0.0359(2) 0.01074(16) 0.01228(16) 0.00343(16) 

P1 0.0417(8) 0.0594(9) 0.0546(8) -0.0020(7) 0.0018(6) -0.0080(6) 

Cl1 0.0670(9) 0.0594(8) 0.0414(7) -0.0060(6) -0.0058(6) 0.0097(7) 

O2 0.080(3) 0.046(2) 0.057(2) 0.0016(18) 0.035(2) 0.0022(19) 

C1 0.037(3) 0.040(3) 0.037(3) 0.001(2) 0.006(2) -0.001(2) 

O1 0.071(2) 0.053(2) 0.053(2) 0.0048(18) 0.0222(18) -0.0097(19) 

C7 0.046(3) 0.048(3) 0.042(3) 0.005(2) 0.011(2) 0.004(2) 

C21 0.044(3) 0.062(3) 0.045(3) -0.004(2) -0.002(2) 0.001(3) 

C6 0.054(3) 0.038(3) 0.053(3) -0.001(2) 0.023(2) 0.004(2) 

C2 0.061(3) 0.034(3) 0.050(3) 0.005(2) 0.019(3) -0.001(2) 

C22 0.053(4) 0.074(4) 0.059(4) -0.002(3) -0.007(3) 0.002(3) 

C31 0.043(3) 0.054(3) 0.049(3) 0.008(2) 0.006(2) 0.002(2) 

C35 0.049(3) 0.079(4) 0.063(4) -0.006(3) -0.001(3) -0.014(3) 

C36 0.047(3) 0.057(3) 0.052(3) 0.004(3) -0.001(2) -0.001(3) 

C46 0.072(5) 0.092(5) 0.097(6) -0.034(4) -0.031(4) 0.014(4) 

C26 0.063(4) 0.082(4) 0.044(3) -0.003(3) 0.001(3) 0.003(3) 

C16 0.048(3) 0.065(4) 0.065(4) 0.003(3) 0.003(3) -0.011(3) 

C25 0.094(5) 0.094(5) 0.039(3) 0.006(3) -0.004(3) -0.007(4) 

C23 0.074(5) 0.082(5) 0.084(5) 0.007(4) -0.023(4) 0.014(4) 

C13 0.039(4) 0.125(6) 0.091(5) 0.005(5) 0.003(3) -0.009(4) 

C14 0.060(4) 0.076(4) 0.081(5) 0.009(4) 0.027(3) -0.004(3) 

C15 0.069(4) 0.084(5) 0.065(4) -0.005(3) 0.014(3) -0.012(3) 

C41 0.069(4) 0.051(4) 0.081(5) -0.017(3) -0.005(3) -0.009(3) 

C11 0.043(3) 0.069(4) 0.055(3) 0.007(3) 0.002(3) -0.008(3) 

C47 0.077(5) 0.075(4) 0.098(5) -0.016(4) 0.012(4) -0.027(4) 

C24 0.103(6) 0.080(5) 0.070(5) 0.015(4) -0.032(4) -0.005(5) 

C45 0.132(7) 0.102(6) 0.061(5) -0.030(4) -0.014(5) -0.001(5) 

C12 0.045(4) 0.143(7) 0.070(4) -0.014(4) -0.001(3) -0.018(4) 

O02 0.062(2) 0.062(2) 0.067(2) 0.0134(19) 0.0147(19) -0.0017(19) 

C32 0.059(4) 0.068(4) 0.117(5) 0.033(4) -0.003(4) -0.007(3) 

C34 0.060(4) 0.117(6) 0.085(5) 0.020(4) -0.020(4) 0.004(4) 

C33 0.070(5) 0.104(6) 0.125(7) 0.046(5) -0.024(4) 0.007(4) 

C42 0.088(5) 0.050(4) 0.106(5) -0.010(4) -0.016(4) 0.008(3) 

C43 0.075(5) 0.077(5) 0.135(7) -0.036(5) -0.002(5) 0.021(4) 

C44 0.102(7) 0.101(6) 0.106(7) -0.051(5) 0.008(5) -0.015(5) 

O01 0.085(3) 0.089(3) 0.080(3) 0.012(2) 0.014(2) -0.012(3) 

C3 0.054(3) 0.038(3) 0.053(3) -0.004(2) 0.012(2) 0.007(2) 

C4 0.042(3) 0.037(3) 0.038(2) -0.004(2) 0.006(2) 0.000(2) 

C8 0.043(3) 0.044(3) 0.038(3) -0.007(2) 0.004(2) -0.005(2) 

C5 0.055(3) 0.041(3) 0.045(3) 0.006(2) 0.019(2) 0.000(2) 

O3 0.065(2) 0.041(2) 0.057(2) -0.0061(16) 0.0234(18) 0.0079(18) 

O4 0.069(2) 0.044(2) 0.048(2) 0.0024(17) 0.0270(17) 0.0024(17) 



_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 2.285(3) . ? 

Cd1 O4 2.335(3) 3_645 ? 

Cd1 O3 2.360(3) 3_645 ? 

Cd1 O1 2.450(3) . ? 

Cd1 Cl1 2.5701(13) . ? 

Cd1 Cl1 2.5750(14) 5_665 ? 

Cd1 C8 2.682(4) 3_645 ? 

Cd1 C7 2.708(5) . ? 

P1 C11 1.783(5) . ? 

P1 C21 1.783(5) . ? 

P1 C31 1.790(5) . ? 

P1 C47 1.816(6) . ? 

Cl1 Cd1 2.5750(13) 5_665 ? 

O2 C7 1.261(6) . ? 

C1 C2 1.372(6) . ? 

C1 C6 1.379(6) . ? 

C1 C7 1.504(6) . ? 

O1 C7 1.246(6) . ? 

C21 C26 1.396(7) . ? 

C21 C22 1.393(7) . ? 

C6 C5 1.382(6) . ? 

C2 C3 1.382(6) . ? 

C22 C23 1.370(8) . ? 

C31 C36 1.382(7) . ? 

C31 C32 1.393(7) . ? 

C35 C34 1.367(9) . ? 

C35 C36 1.386(7) . ? 

C46 C45 1.381(9) . ? 

C46 C41 1.395(9) . ? 

C26 C25 1.374(8) . ? 

C16 C11 1.378(7) . ? 

C16 C15 1.384(7) . ? 

C25 C24 1.365(10) . ? 

C23 C24 1.373(9) . ? 

C13 C14 1.350(8) . ? 

C13 C12 1.378(9) . ? 

C14 C15 1.361(8) . ? 

C41 C42 1.366(8) . ? 

C41 C47 1.498(8) . ? 

C11 C12 1.387(8) . ? 

C45 C44 1.361(10) . ? 

C32 C33 1.367(9) . ? 

C34 C33 1.341(9) . ? 

C42 C43 1.397(10) . ? 

C43 C44 1.345(10) . ? 

C3 C4 1.377(6) . ? 

C4 C5 1.378(6) . ? 

C4 C8 1.512(6) . ? 

C8 O3 1.243(5) . ? 

C8 O4 1.262(5) . ? 

C8 Cd1 2.682(4) 4_564 ? 

O3 Cd1 2.360(3) 4_564 ? 

O4 Cd1 2.335(3) 4_564 ? 



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 O4 153.78(12) . 3_645 ? 

O2 Cd1 O3 110.82(13) . 3_645 ? 

O4 Cd1 O3 55.62(11) 3_645 3_645 ? 

O2 Cd1 O1 54.91(11) . . ? 

O4 Cd1 O1 100.91(12) 3_645 . ? 

O3 Cd1 O1 93.26(12) 3_645 . ? 

O2 Cd1 Cl1 93.21(9) . . ? 

O4 Cd1 Cl1 110.37(9) 3_645 . ? 

O3 Cd1 Cl1 99.14(9) 3_645 . ? 

O1 Cd1 Cl1 148.12(9) . . ? 

O2 Cd1 Cl1 102.30(10) . 5_665 ? 

O4 Cd1 Cl1 90.26(9) 3_645 5_665 ? 

O3 Cd1 Cl1 145.57(8) 3_645 5_665 ? 

O1 Cd1 Cl1 98.26(9) . 5_665 ? 

Cl1 Cd1 Cl1 87.91(4) . 5_665 ? 

O2 Cd1 C8 135.43(14) . 3_645 ? 

O4 Cd1 C8 28.05(12) 3_645 3_645 ? 

O3 Cd1 C8 27.60(12) 3_645 3_645 ? 

O1 Cd1 C8 98.92(12) . 3_645 ? 

Cl1 Cd1 C8 105.66(10) . 3_645 ? 

Cl1 Cd1 C8 118.08(11) 5_665 3_645 ? 

O2 Cd1 C7 27.62(13) . . ? 

O4 Cd1 C7 127.97(14) 3_645 . ? 

O3 Cd1 C7 104.84(13) 3_645 . ? 

O1 Cd1 C7 27.37(12) . . ? 

Cl1 Cd1 C7 120.77(12) . . ? 

Cl1 Cd1 C7 100.06(11) 5_665 . ? 

C8 Cd1 C7 120.27(14) 3_645 . ? 

C11 P1 C21 109.8(3) . . ? 

C11 P1 C31 109.2(2) . . ? 

C21 P1 C31 108.9(2) . . ? 

C11 P1 C47 107.4(3) . . ? 

C21 P1 C47 110.8(3) . . ? 

C31 P1 C47 110.6(3) . . ? 

Cd1 Cl1 Cd1 92.09(4) . 5_665 ? 

C7 O2 Cd1 95.2(3) . . ? 

C2 C1 C6 118.4(4) . . ? 

C2 C1 C7 121.1(4) . . ? 

C6 C1 C7 120.6(4) . . ? 

C7 O1 Cd1 87.9(3) . . ? 

O1 C7 O2 121.6(4) . . ? 

O1 C7 C1 119.7(4) . . ? 

O2 C7 C1 118.7(4) . . ? 

O1 C7 Cd1 64.7(3) . . ? 

O2 C7 Cd1 57.2(2) . . ? 

C1 C7 Cd1 173.2(3) . . ? 

C26 C21 C22 118.2(5) . . ? 

C26 C21 P1 119.7(4) . . ? 

C22 C21 P1 122.1(4) . . ? 

C5 C6 C1 121.1(4) . . ? 

C1 C2 C3 121.0(4) . . ? 

C23 C22 C21 121.0(6) . . ? 

C36 C31 C32 118.5(5) . . ? 

C36 C31 P1 121.7(4) . . ? 

C32 C31 P1 119.7(4) . . ? 

C34 C35 C36 119.8(6) . . ? 

C31 C36 C35 120.0(5) . . ? 

C45 C46 C41 121.5(7) . . ? 

C25 C26 C21 120.5(6) . . ? 

C11 C16 C15 119.8(5) . . ? 

C24 C25 C26 119.8(6) . . ? 

C22 C23 C24 119.4(6) . . ? 

C14 C13 C12 120.0(6) . . ? 

C13 C14 C15 120.8(6) . . ? 

C14 C15 C16 120.2(6) . . ? 

C42 C41 C46 117.6(6) . . ? 

C42 C41 C47 121.0(7) . . ? 

C46 C41 C47 121.3(6) . . ? 

C16 C11 C12 118.9(5) . . ? 

C16 C11 P1 121.3(4) . . ? 

C12 C11 P1 119.7(4) . . ? 

C41 C47 P1 115.5(4) . . ? 

C25 C24 C23 121.2(6) . . ? 

C44 C45 C46 119.1(8) . . ? 

C13 C12 C11 120.3(6) . . ? 

C33 C32 C31 120.0(6) . . ? 

C33 C34 C35 120.5(6) . . ? 

C34 C33 C32 121.2(6) . . ? 

C41 C42 C43 120.4(7) . . ? 

C44 C43 C42 120.6(7) . . ? 

C43 C44 C45 120.7(8) . . ? 

C4 C3 C2 120.4(4) . . ? 

C3 C4 C5 119.1(4) . . ? 

C3 C4 C8 120.3(4) . . ? 

C5 C4 C8 120.5(4) . . ? 

O3 C8 O4 122.0(4) . . ? 

O3 C8 C4 119.6(4) . . ? 

O4 C8 C4 118.4(4) . . ? 

O3 C8 Cd1 61.6(2) . 4_564 ? 

O4 C8 Cd1 60.5(2) . 4_564 ? 

C4 C8 Cd1 175.5(3) . 4_564 ? 

C6 C5 C4 120.1(4) . . ? 

C8 O3 Cd1 90.8(3) . 4_564 ? 

C8 O4 Cd1 91.4(3) . 4_564 ? 



_diffrn_measured_fraction_theta_max    0.990 

_diffrn_reflns_theta_full              25.17 

_diffrn_measured_fraction_theta_full   0.990 

_refine_diff_density_max    0.589 

_refine_diff_density_min   -0.563 

_refine_diff_density_rms    0.116