# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Prof Wenbin Lin'
_publ_contact_author_address     
;
Department of Chemistry
CB #3290,University of North Carolina
Chapel Hill
NC
27599
UNITED STATES OF AMERICA
;

_publ_contact_author_email       WLIN@UNC.EDU

_publ_section_title              
;
A chiral porous 3D metal-organic framework with an
unprecdented 4-connected network topology
;
loop_
_publ_author_name
'Wenbin Lin'
'Chuan-De Wu'

data_Compound1
_database_code_depnum_ccdc_archive 'CCDC 271003'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H91.33 Cd Cl6 N6 O20.67'
_chemical_formula_weight         1792.69

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'
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           trigonal
_symmetry_space_group_name_H-M   P321

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'

_cell_length_a                   26.209(2)
_cell_length_b                   26.209(2)
_cell_length_c                   12.7517(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7586.1(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.83
_cell_measurement_theta_max      23.30

_exptl_crystal_description       Bloc
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2786
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.5246
_exptl_absorpt_correction_T_max  1.0000

_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  ?
_diffrn_measurement_method       ?
_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            48883
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         23.30
_reflns_number_total             7294
_reflns_number_gt                6086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1759P)^2^+3.4741P] 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     SHELXL
_refine_ls_extinction_coef       0.0053(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_number_reflns         7294
_refine_ls_number_parameters     481
_refine_ls_number_restraints     12
_refine_ls_R_factor_ref          0.0986
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.2268
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_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 0.69886(3) 0.0000 -1.0000 0.0374(3) Uani 1 2 d S . .
Cl1 Cl 0.67782(11) 0.05481(10) -0.35283(17) 0.0587(6) Uani 1 1 d . . .
Cl2 Cl 0.2870(2) -0.02753(18) -0.1786(5) 0.177(3) Uani 1 1 d . . .
O1 O 0.4649(4) 0.1463(3) -0.6579(5) 0.0684(19) Uani 1 1 d . . .
O2 O 0.5419(4) 0.2483(3) -0.4956(6) 0.085(3) Uani 1 1 d . . .
O3 O 0.7458(4) -0.0381(3) -1.1040(5) 0.0646(18) Uani 1 1 d . . .
H3A H 0.7658 -0.0475 -1.0656 0.077 Uiso 1 1 calc R . .
H3B H 0.7408 -0.0406 -1.1740 0.077 Uiso 1 1 d R . .
O4 O 0.2874(9) 0.1929(8) 0.2826(16) 0.226(10) Uani 1 1 d . . .
O5 O 0.795(2) -0.089(2) -0.987(3) 0.213(15) Uiso 0.50 1 d PD . .
O6 O 0.8251(19) -0.1214(18) -0.774(3) 0.202(13) Uiso 0.50 1 d P . .
N1 N 0.6536(3) 0.0363(3) -0.8830(5) 0.0392(16) Uani 1 1 d . . .
N2 N 0.3430(4) 0.2562(4) -0.0942(5) 0.0511(19) Uani 1 1 d . . .
N3 N 0.3027(13) 0.1351(16) 0.4088(17) 0.253(18) Uani 1 1 d . . .
C1 C 0.6832(4) 0.0810(4) -0.8209(6) 0.040(2) Uani 1 1 d . . .
H1A H 0.7248 0.1024 -0.8286 0.048 Uiso 1 1 calc R . .
C2 C 0.6598(4) 0.0992(4) -0.7473(6) 0.046(2) Uani 1 1 d . . .
H2A H 0.6848 0.1306 -0.7020 0.055 Uiso 1 1 calc R . .
C3 C 0.6000(3) 0.0728(3) -0.7366(6) 0.036(2) Uani 1 1 d . . .
C4 C 0.5664(4) 0.0252(4) -0.8005(6) 0.0428(19) Uani 1 1 d . . .
H4A H 0.5247 0.0049 -0.7958 0.051 Uiso 1 1 calc R . .
C5 C 0.5945(4) 0.0070(4) -0.8721(5) 0.0403(19) Uani 1 1 d . . .
H5A H 0.5714 -0.0267 -0.9143 0.048 Uiso 1 1 calc R . .
C6 C 0.5713(4) 0.0929(4) -0.6574(7) 0.043(2) Uani 1 1 d . . .
C7 C 0.5319(4) 0.1089(4) -0.6959(7) 0.048(2) Uani 1 1 d . . .
H7A H 0.5239 0.1064 -0.7689 0.057 Uiso 1 1 calc R . .
C8 C 0.5038(4) 0.1290(4) -0.6263(7) 0.047(2) Uani 1 1 d . . .
C9 C 0.5160(4) 0.1329(4) -0.5167(6) 0.043(2) Uani 1 1 d . . .
C10 C 0.5561(4) 0.1170(4) -0.4793(6) 0.045(2) Uani 1 1 d . . .
C11 C 0.5714(5) 0.1213(4) -0.3683(6) 0.051(2) Uani 1 1 d . . .
H11A H 0.5545 0.1366 -0.3207 0.062 Uiso 1 1 calc R . .
C12 C 0.6089(4) 0.1041(4) -0.3313(6) 0.045(2) Uani 1 1 d . . .
H12A H 0.6199 0.1092 -0.2595 0.054 Uiso 1 1 calc R . .
C13 C 0.6310(4) 0.0788(4) -0.4007(6) 0.047(2) Uani 1 1 d . . .
C14 C 0.6209(4) 0.0754(4) -0.5096(6) 0.0398(17) Uani 1 1 d . . .
H14A H 0.6388 0.0602 -0.5554 0.048 Uiso 1 1 calc R . .
C15 C 0.5833(3) 0.0953(3) -0.5485(6) 0.0360(18) Uani 1 1 d . . .
C16 C 0.4639(6) 0.1558(5) -0.7688(9) 0.073(3) Uani 1 1 d . . .
H16A H 0.4452 0.1177 -0.8066 0.088 Uiso 1 1 calc R . .
H16B H 0.5044 0.1806 -0.7957 0.088 Uiso 1 1 calc R . .
C17 C 0.4278(7) 0.1871(7) -0.7845(13) 0.107(5) Uani 1 1 d . . .
H17A H 0.4285 0.1971 -0.8587 0.161 Uiso 1 1 calc R . .
H17B H 0.4450 0.2232 -0.7423 0.161 Uiso 1 1 calc R . .
H17C H 0.3870 0.1609 -0.7624 0.161 Uiso 1 1 calc R . .
C18 C 0.5760(6) 0.3244(6) -0.6199(11) 0.093(4) Uani 1 1 d . . .
H18A H 0.5733 0.3585 -0.6435 0.139 Uiso 1 1 calc R . .
H18B H 0.5632 0.2953 -0.6765 0.139 Uiso 1 1 calc R . .
H18C H 0.6168 0.3370 -0.6010 0.139 Uiso 1 1 calc R . .
C19 C 0.5396(7) 0.2992(5) -0.5322(12) 0.091(4) Uani 1 1 d . . .
H19A H 0.4985 0.2874 -0.5508 0.109 Uiso 1 1 calc R . .
H19B H 0.5524 0.3287 -0.4752 0.109 Uiso 1 1 calc R . .
C20 C 0.4828(5) 0.1518(4) -0.4432(7) 0.054(2) Uani 1 1 d . . .
C21 C 0.4989(5) 0.2102(5) -0.4307(8) 0.066(3) Uani 1 1 d . . .
C22 C 0.4696(5) 0.2269(5) -0.3608(7) 0.061(2) Uani 1 1 d . . .
H22A H 0.4812 0.2674 -0.3551 0.073 Uiso 1 1 calc R . .
C23 C 0.4239(5) 0.1865(5) -0.2989(8) 0.061(2) Uani 1 1 d . . .
C24 C 0.4061(5) 0.1249(4) -0.3080(8) 0.063(3) Uani 1 1 d . . .
C25 C 0.3592(6) 0.0815(4) -0.2491(9) 0.077(4) Uani 1 1 d . . .
H25A H 0.3407 0.0930 -0.1976 0.093 Uiso 1 1 calc R . .
C26 C 0.3407(10) 0.0262(7) -0.2634(19) 0.151(9) Uani 1 1 d . . .
C27 C 0.3724(7) 0.0079(6) -0.3299(14) 0.131(7) Uani 1 1 d . . .
H27A H 0.3613 -0.0325 -0.3353 0.157 Uiso 1 1 calc R . .
C28 C 0.4172(6) 0.0480(6) -0.3830(14) 0.106(5) Uani 1 1 d . . .
H28A H 0.4386 0.0355 -0.4257 0.127 Uiso 1 1 calc R . .
C29 C 0.4359(4) 0.1088(4) -0.3810(8) 0.055(2) Uani 1 1 d . . .
C30 C 0.3090(5) 0.2124(4) -0.1611(8) 0.061(3) Uani 1 1 d . . .
H30A H 0.2676 0.1974 -0.1621 0.073 Uiso 1 1 calc R . .
C31 C 0.3341(5) 0.1882(4) -0.2302(8) 0.058(3) Uani 1 1 d . . .
H31A H 0.3098 0.1590 -0.2798 0.070 Uiso 1 1 calc R . .
C32 C 0.3946(5) 0.2075(5) -0.2253(7) 0.060(3) Uani 1 1 d . . .
C33 C 0.4283(5) 0.2527(5) -0.1537(7) 0.061(3) Uani 1 1 d . . .
H33A H 0.4696 0.2683 -0.1481 0.073 Uiso 1 1 calc R . .
C34 C 0.3997(4) 0.2735(4) -0.0920(6) 0.048(2) Uani 1 1 d . . .
H34A H 0.4232 0.3034 -0.0428 0.058 Uiso 1 1 calc R . .
C35 C 0.347(2) 0.194(4) 0.455(2) 0.40(5) Uani 1 1 d . . .
H35A H 0.3665 0.1876 0.5150 0.604 Uiso 1 1 calc R . .
H35B H 0.3269 0.2149 0.4778 0.604 Uiso 1 1 calc R . .
H35C H 0.3765 0.2173 0.4016 0.604 Uiso 1 1 calc R . .
C36 C 0.2836(17) 0.0730(17) 0.450(2) 0.229(14) Uani 1 1 d . . .
H36A H 0.3097 0.0757 0.5076 0.343 Uiso 1 1 calc R . .
H36B H 0.2858 0.0490 0.3935 0.343 Uiso 1 1 calc R . .
H36C H 0.2430 0.0547 0.4761 0.343 Uiso 1 1 calc R . .
C37 C 0.2694(13) 0.1411(14) 0.318(2) 0.235(19) Uani 1 1 d . . .
H37A H 0.2363 0.1077 0.2886 0.282 Uiso 1 1 calc R . .
C38 C 0.716(2) -0.171(2) -1.026(4) 0.186(19) Uiso 0.50 1 d PD . .
H38A H 0.6975 -0.2136 -1.0186 0.279 Uiso 0.50 1 calc PR . .
H38B H 0.7208 -0.1604 -1.1007 0.279 Uiso 0.50 1 calc PR . .
H38C H 0.6908 -0.1574 -0.9934 0.279 Uiso 0.50 1 calc PR . .
C39 C 0.771(2) -0.144(2) -0.977(4) 0.177(18) Uiso 0.50 1 d PD . .
H39A H 0.7658 -0.1538 -0.9017 0.213 Uiso 0.50 1 calc PR . .
H39B H 0.7958 -0.1581 -1.0085 0.213 Uiso 0.50 1 calc PR . .
C40 C 0.814(2) -0.087(3) -0.658(4) 0.18(2) Uiso 0.50 1 d P . .
H40A H 0.8144 -0.0850 -0.5815 0.267 Uiso 0.50 1 calc PR . .
H40B H 0.7775 -0.0888 -0.6842 0.267 Uiso 0.50 1 calc PR . .
H40C H 0.8480 -0.0517 -0.6866 0.267 Uiso 0.50 1 calc PR . .
C41 C 0.815(2) -0.131(2) -0.687(4) 0.163(16) Uiso 0.50 1 d P . .
H41A H 0.8462 -0.1350 -0.6503 0.196 Uiso 0.50 1 calc PR . .
H41B H 0.7765 -0.1675 -0.6756 0.196 Uiso 0.50 1 calc PR . .
C43 C 0.538(6) -0.403(6) 0.069(10) 0.29(7) Uiso 0.50 1 d P . .
Cl3 Cl 0.3932(9) -0.4419(9) 0.0107(14) 0.201(12) Uiso 1 1 d D . .
O9 O 0.4025(11) -0.4854(10) 0.0398(19) 0.194(12) Uiso 1 1 d D . .
O10 O 0.4411(11) -0.4014(12) -0.051(2) 0.156(17) Uiso 1 1 d D . .
O11 O 0.3445(10) -0.4612(12) -0.051(2) 0.239(13) Uiso 1 1 d D . .
O12 O 0.388(2) -0.4124(18) 0.094(2) 0.198(5) Uiso 1 1 d D . .
O102 O 0.567(5) -0.286(5) -0.042(8) 0.14(5) Uiso 0.50 1 d P . .
C42 C 0.554(3) -0.446(3) 0.0000 0.23(3) Uiso 1 2 d S . .
O8 O 0.541(4) -0.377(5) 0.031(8) 0.18(5) Uiso 0.50 1 d P . .
O101 O 0.3333 -0.3333 0.234(2) 0.167(9) Uiso 1 3 d S . .

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 0.0435(4) 0.0382(5) 0.0288(4) 0.0056(4) 0.00281(18) 0.0191(3)
Cl1 0.0616(15) 0.0715(15) 0.0456(11) 0.0041(10) -0.0040(11) 0.0352(14)
Cl2 0.175(5) 0.069(2) 0.264(7) 0.033(3) 0.154(5) 0.044(3)
O1 0.095(5) 0.069(5) 0.068(4) -0.016(4) -0.021(4) 0.061(4)
O2 0.118(7) 0.055(4) 0.092(6) 0.011(4) 0.045(5) 0.052(5)
O3 0.090(6) 0.062(4) 0.052(3) 0.014(4) 0.018(4) 0.046(4)
O4 0.177(16) 0.168(13) 0.241(17) 0.101(13) -0.068(14) 0.019(12)
N1 0.045(5) 0.038(4) 0.030(3) -0.001(3) 0.003(3) 0.017(3)
N2 0.065(6) 0.068(5) 0.037(4) -0.003(4) 0.010(4) 0.045(4)
N3 0.25(3) 0.26(3) 0.112(15) 0.10(2) 0.007(17) 0.03(3)
C1 0.042(5) 0.046(5) 0.032(4) 0.008(4) 0.014(4) 0.021(4)
C2 0.049(6) 0.041(5) 0.036(5) -0.001(4) 0.000(4) 0.015(4)
C3 0.041(5) 0.031(5) 0.036(4) 0.003(3) 0.001(3) 0.018(4)
C4 0.043(5) 0.050(5) 0.035(4) 0.002(4) -0.002(4) 0.023(4)
C5 0.050(5) 0.041(5) 0.024(3) -0.002(3) 0.002(4) 0.018(4)
C6 0.047(5) 0.035(5) 0.046(5) -0.002(4) 0.012(4) 0.022(4)
C7 0.063(6) 0.054(5) 0.044(5) 0.003(4) 0.005(4) 0.043(5)
C8 0.049(5) 0.048(5) 0.046(5) -0.001(4) 0.005(4) 0.026(5)
C9 0.061(5) 0.037(4) 0.039(5) -0.010(4) -0.008(4) 0.030(4)
C10 0.053(6) 0.040(5) 0.044(5) 0.002(4) 0.006(4) 0.024(5)
C11 0.059(6) 0.044(5) 0.047(5) -0.008(4) 0.007(5) 0.024(4)
C12 0.063(6) 0.043(5) 0.032(4) -0.001(4) 0.004(4) 0.028(5)
C13 0.051(5) 0.050(5) 0.042(4) 0.009(4) 0.008(4) 0.027(4)
C14 0.044(5) 0.039(5) 0.037(4) 0.001(4) 0.007(4) 0.021(4)
C15 0.041(5) 0.026(4) 0.034(4) 0.002(3) 0.003(3) 0.011(4)
C16 0.103(9) 0.082(8) 0.069(7) -0.007(6) -0.020(6) 0.072(7)
C17 0.126(12) 0.090(10) 0.144(13) -0.036(9) -0.059(10) 0.083(10)
C18 0.099(10) 0.098(10) 0.101(9) 0.032(8) 0.020(8) 0.064(8)
C19 0.106(10) 0.071(8) 0.125(10) 0.025(7) 0.046(9) 0.065(8)
C20 0.078(7) 0.057(6) 0.046(5) -0.008(4) -0.010(5) 0.048(6)
C21 0.070(7) 0.052(6) 0.074(6) 0.024(6) 0.038(6) 0.030(5)
C22 0.073(7) 0.042(6) 0.064(6) -0.011(5) 0.020(6) 0.025(5)
C23 0.066(7) 0.067(7) 0.065(6) -0.017(5) -0.002(5) 0.044(6)
C24 0.075(7) 0.052(6) 0.052(6) -0.001(5) 0.012(5) 0.025(6)
C25 0.111(10) 0.038(6) 0.084(7) 0.006(5) 0.040(7) 0.039(6)
C26 0.151(16) 0.083(11) 0.20(2) 0.004(11) 0.121(16) 0.044(11)
C27 0.131(13) 0.044(7) 0.199(17) 0.013(8) 0.116(13) 0.031(8)
C28 0.091(9) 0.079(9) 0.150(14) -0.008(9) 0.050(10) 0.044(8)
C29 0.061(6) 0.043(5) 0.060(6) -0.009(5) 0.009(5) 0.025(5)
C30 0.057(6) 0.050(5) 0.077(7) -0.021(5) 0.005(5) 0.028(5)
C31 0.055(6) 0.054(6) 0.062(6) -0.020(5) 0.014(5) 0.025(5)
C32 0.072(8) 0.056(6) 0.051(5) -0.008(5) 0.007(5) 0.031(5)
C33 0.070(7) 0.074(7) 0.052(5) -0.016(5) 0.000(5) 0.045(6)
C34 0.053(6) 0.058(6) 0.037(5) -0.008(4) -0.005(4) 0.030(5)
C35 0.28(5) 0.76(15) 0.11(2) -0.14(5) -0.06(2) 0.21(7)
C36 0.34(4) 0.30(4) 0.14(2) 0.05(3) 0.03(2) 0.23(3)
C37 0.20(3) 0.17(2) 0.19(2) 0.08(2) -0.10(2) -0.02(2)

_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 N2 2.308(6) 2_654 ?
Cd1 N2 2.308(6) 6_654 ?
Cd1 O3 2.344(6) 5_553 ?
Cd1 O3 2.344(6) . ?
Cd1 N1 2.381(6) 5_553 ?
Cd1 N1 2.381(6) . ?
Cl1 C13 1.745(9) . ?
Cl2 C26 1.776(16) . ?
O1 C8 1.370(11) . ?
O1 C16 1.437(13) . ?
O2 C21 1.351(12) . ?
O2 C19 1.442(13) . ?
O4 C37 1.28(3) . ?
O5 C39 1.242(19) . ?
O6 C41 1.14(4) . ?
O6 C40 1.83(6) . ?
N1 C1 1.302(11) . ?
N1 C5 1.348(11) . ?
N2 C34 1.320(12) . ?
N2 C30 1.349(13) . ?
N2 Cd1 2.308(6) 3_666 ?
N3 C35 1.51(6) . ?
N3 C36 1.54(4) . ?
N3 C37 1.50(3) . ?
C1 C2 1.331(12) . ?
C2 C3 1.367(12) . ?
C3 C4 1.378(11) . ?
C3 C6 1.504(11) . ?
C4 C5 1.397(11) . ?
C6 C7 1.384(13) . ?
C6 C15 1.418(12) . ?
C7 C8 1.412(12) . ?
C8 C9 1.426(12) . ?
C9 C10 1.394(13) . ?
C9 C20 1.520(13) . ?
C10 C15 1.420(12) . ?
C10 C11 1.460(12) . ?
C11 C12 1.355(13) . ?
C12 C13 1.394(12) . ?
C13 C14 1.408(11) . ?
C14 C15 1.416(11) . ?
C16 C17 1.545(15) . ?
C18 C19 1.403(17) . ?
C20 C21 1.379(13) . ?
C20 C29 1.424(14) . ?
C21 C22 1.382(13) . ?
C22 C23 1.381(15) . ?
C23 C24 1.442(15) . ?
C23 C32 1.485(13) . ?
C24 C29 1.408(14) . ?
C24 C25 1.404(15) . ?
C25 C26 1.290(18) . ?
C26 C27 1.428(19) . ?
C27 C28 1.307(18) . ?
C28 C29 1.414(16) . ?
C30 C31 1.423(14) . ?
C31 C32 1.405(15) . ?
C32 C33 1.402(14) . ?
C33 C34 1.373(13) . ?
C38 C39 1.39(2) . ?
C40 C41 1.23(6) . ?
C43 O8 0.81(18) . ?
C43 C42 1.64(14) . ?
Cl3 O9 1.334(16) . ?
Cl3 O12 1.355(17) . ?
Cl3 O10 1.407(17) . ?
Cl3 O11 1.362(17) . ?
C42 C43 1.65(14) 4_645 ?

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
N2 Cd1 N2 178.0(5) 2_654 6_654 ?
N2 Cd1 O3 88.1(3) 2_654 5_553 ?
N2 Cd1 O3 90.5(2) 6_654 5_553 ?
N2 Cd1 O3 90.5(2) 2_654 . ?
N2 Cd1 O3 88.1(3) 6_654 . ?
O3 Cd1 O3 85.0(4) 5_553 . ?
N2 Cd1 N1 88.9(2) 2_654 5_553 ?
N2 Cd1 N1 92.4(3) 6_654 5_553 ?
O3 Cd1 N1 175.6(2) 5_553 5_553 ?
O3 Cd1 N1 91.9(2) . 5_553 ?
N2 Cd1 N1 92.4(3) 2_654 . ?
N2 Cd1 N1 88.9(2) 6_654 . ?
O3 Cd1 N1 91.9(2) 5_553 . ?
O3 Cd1 N1 175.6(2) . . ?
N1 Cd1 N1 91.4(3) 5_553 . ?
C8 O1 C16 115.3(7) . . ?
C21 O2 C19 118.4(9) . . ?
C41 O6 C40 41(3) . . ?
C1 N1 C5 116.6(7) . . ?
C1 N1 Cd1 123.4(6) . . ?
C5 N1 Cd1 119.8(5) . . ?
C34 N2 C30 117.2(8) . . ?
C34 N2 Cd1 123.7(7) . 3_666 ?
C30 N2 Cd1 118.9(7) . 3_666 ?
C35 N3 C36 129(3) . . ?
C35 N3 C37 113(3) . . ?
C36 N3 C37 118(3) . . ?
N1 C1 C2 125.2(8) . . ?
C1 C2 C3 120.4(8) . . ?
C2 C3 C4 116.8(7) . . ?
C2 C3 C6 122.5(7) . . ?
C4 C3 C6 120.7(7) . . ?
C3 C4 C5 119.2(8) . . ?
N1 C5 C4 121.6(8) . . ?
C7 C6 C15 121.1(7) . . ?
C7 C6 C3 116.6(8) . . ?
C15 C6 C3 122.3(7) . . ?
C6 C7 C8 119.8(8) . . ?
O1 C8 C7 123.6(8) . . ?
O1 C8 C9 116.2(7) . . ?
C7 C8 C9 120.2(8) . . ?
C10 C9 C8 119.2(8) . . ?
C10 C9 C20 121.8(7) . . ?
C8 C9 C20 118.9(8) . . ?
C9 C10 C15 120.8(7) . . ?
C9 C10 C11 121.8(8) . . ?
C15 C10 C11 117.4(8) . . ?
C12 C11 C10 121.9(8) . . ?
C11 C12 C13 118.7(8) . . ?
C14 C13 C12 123.2(7) . . ?
C14 C13 Cl1 117.7(6) . . ?
C12 C13 Cl1 118.9(6) . . ?
C13 C14 C15 117.7(7) . . ?
C14 C15 C6 120.4(7) . . ?
C14 C15 C10 120.8(7) . . ?
C6 C15 C10 118.8(7) . . ?
O1 C16 C17 106.7(10) . . ?
C18 C19 O2 111.2(10) . . ?
C21 C20 C29 118.5(9) . . ?
C21 C20 C9 121.8(9) . . ?
C29 C20 C9 119.6(8) . . ?
O2 C21 C20 115.3(8) . . ?
O2 C21 C22 123.5(9) . . ?
C20 C21 C22 121.0(9) . . ?
C23 C22 C21 122.1(9) . . ?
C22 C23 C24 119.0(9) . . ?
C22 C23 C32 119.2(9) . . ?
C24 C23 C32 121.9(10) . . ?
C29 C24 C25 120.1(9) . . ?
C29 C24 C23 118.0(9) . . ?
C25 C24 C23 121.8(9) . . ?
C26 C25 C24 121.3(11) . . ?
C25 C26 C27 120.4(13) . . ?
C25 C26 Cl2 120.5(11) . . ?
C27 C26 Cl2 117.3(12) . . ?
C28 C27 C26 118.5(13) . . ?
C27 C28 C29 124.2(11) . . ?
C24 C29 C20 121.3(8) . . ?
C24 C29 C28 114.8(10) . . ?
C20 C29 C28 123.8(9) . . ?
N2 C30 C31 121.0(10) . . ?
C30 C31 C32 120.1(9) . . ?
C31 C32 C33 117.0(9) . . ?
C31 C32 C23 122.6(9) . . ?
C33 C32 C23 120.1(10) . . ?
C34 C33 C32 118.1(10) . . ?
N2 C34 C33 126.5(9) . . ?
O4 C37 N3 117(2) . . ?
O5 C39 C38 111(5) . . ?
C41 C40 O6 38(3) . . ?
O6 C41 C40 101(5) . . ?
O8 C43 C42 108(10) . . ?
O9 Cl3 O12 112.2(17) . . ?
O9 Cl3 O10 109.0(17) . . ?
O12 Cl3 O10 107.8(17) . . ?
O9 Cl3 O11 112.3(17) . . ?
O12 Cl3 O11 109.2(17) . . ?
O10 Cl3 O11 106.1(16) . . ?
C43 C42 C43 156(10) . 4_645 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        23.30
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.133