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


data_global

_journal_coden_Cambridge         182

_publ_contact_author_name        'Stephen J. Loeb'
_publ_contact_author_address     
;
Stephen J. Loeb
Department of Chemistry and Biochemistry
University of Windsor
Windsor, Ontario, Canada
N9B 3P4
;
_publ_contact_author_phone       '+ 519 253-3000 ext 3529'
_publ_contact_author_fax         '+ 519 973-7098 '
_publ_contact_author_email       loeb@uwindsor.ca

_publ_requested_coeditor_name    ?

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Metal Organic Rotaxane Framworks; MORFs
;

loop_
_publ_author_name
_publ_author_address
'Loeb, Stephen J.'
;
Department of Chemistry and Biochemistry
University of Windsor
Windsor, Ontario, Canada
N9B 3P4
;

data_Cd_pillared_1D_polyrotaxane
_database_code_depnum_ccdc_archive 'CCDC 263332'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H84 Cd F18 N12 O38 S6'
_chemical_formula_weight         2444.33

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'
F F 0.0171 0.0103 '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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      2

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

_cell_length_a                   11.5792(10)
_cell_length_b                   12.4592(11)
_cell_length_c                   19.0001(17)
_cell_angle_alpha                88.380(2)
_cell_angle_beta                 84.943(2)
_cell_angle_gamma                65.788(2)
_cell_volume                     2490.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1246
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.704369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 CCD'
_diffrn_measurement_method       'hemisphere scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         '50 standard frames at start and end'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        <1
_diffrn_reflns_number            19918
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8735
_reflns_number_gt                5086
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'

_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^)+(0.2000P)^2^+0.0000P] 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         8735
_refine_ls_number_parameters     691
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1017
_refine_ls_wR_factor_ref         0.3085
_refine_ls_wR_factor_gt          0.2645
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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 0.5000 -1.0000 0.0000 0.0406(3) Uani 1 2 d S . .
O1 O 0.4370(6) -0.9570(5) -0.1087(3) 0.0622(19) Uani 1 1 d . . .
N101 N 0.5131(7) -1.0302(6) -0.1602(4) 0.0504(19) Uani 1 1 d . . .
N102 N 0.9315(6) -1.4373(6) -0.4099(3) 0.0366(15) Uani 1 1 d . . .
C101 C 0.4931(9) -1.1238(10) -0.1738(5) 0.066(3) Uani 1 1 d . . .
H10A H 0.4241 -1.1354 -0.1492 0.080 Uiso 1 1 calc R . .
C102 C 0.5732(9) -1.2062(9) -0.2245(5) 0.057(2) Uani 1 1 d . . .
H10B H 0.5585 -1.2736 -0.2345 0.068 Uiso 1 1 calc R . .
C103 C 0.6744(8) -1.1890(8) -0.2602(4) 0.0407(19) Uani 1 1 d . . .
C104 C 0.6883(9) -1.0884(8) -0.2443(4) 0.050(2) Uani 1 1 d . . .
H10C H 0.7546 -1.0724 -0.2688 0.060 Uiso 1 1 calc R . .
C105 C 0.6079(9) -1.0098(8) -0.1933(5) 0.053(2) Uani 1 1 d . . .
H10D H 0.6203 -0.9417 -0.1820 0.064 Uiso 1 1 calc R . .
C106 C 0.7659(7) -1.2779(7) -0.3113(4) 0.0351(18) Uani 1 1 d . . .
C107 C 0.7416(7) -1.3708(7) -0.3352(4) 0.0401(19) Uani 1 1 d . . .
H10E H 0.6663 -1.3791 -0.3178 0.048 Uiso 1 1 calc R . .
C108 C 0.8261(7) -1.4503(7) -0.3838(4) 0.0405(19) Uani 1 1 d . . .
H10F H 0.8101 -1.5146 -0.3989 0.049 Uiso 1 1 calc R . .
C109 C 0.9575(8) -1.3513(8) -0.3869(4) 0.047(2) Uani 1 1 d . . .
H10G H 1.0337 -1.3451 -0.4048 0.056 Uiso 1 1 calc R . .
C110 C 0.8763(8) -1.2701(8) -0.3373(4) 0.046(2) Uani 1 1 d . . .
H11A H 0.8970 -1.2092 -0.3212 0.055 Uiso 1 1 calc R . .
C111 C 1.0202(7) -1.5226(8) -0.4641(4) 0.042(2) Uani 1 1 d . . .
H11B H 1.0179 -1.6007 -0.4568 0.050 Uiso 1 1 calc R . .
H11C H 1.1082 -1.5311 -0.4600 0.050 Uiso 1 1 calc R . .
O3 O 0.2957(5) -0.8822(4) 0.0406(3) 0.0468(14) Uani 1 1 d . . .
N201 N 0.2521(6) -0.7674(6) 0.0347(3) 0.0405(16) Uani 1 1 d . . .
N202 N 0.0025(7) -0.1526(6) 0.0085(4) 0.0532(19) Uani 1 1 d . . .
C201 C 0.2575(8) -0.7160(7) -0.0280(4) 0.048(2) Uani 1 1 d . . .
H20A H 0.2957 -0.7636 -0.0689 0.058 Uiso 1 1 calc R . .
C202 C 0.2091(8) -0.5971(7) -0.0334(5) 0.049(2) Uani 1 1 d . . .
H20B H 0.2120 -0.5626 -0.0784 0.058 Uiso 1 1 calc R . .
C203 C 0.1556(7) -0.5251(6) 0.0253(4) 0.0340(17) Uani 1 1 d . . .
C204 C 0.1513(8) -0.5794(7) 0.0887(5) 0.047(2) Uani 1 1 d . . .
H20C H 0.1150 -0.5328 0.1301 0.057 Uiso 1 1 calc R . .
C205 C 0.1982(8) -0.6995(8) 0.0934(4) 0.048(2) Uani 1 1 d . . .
H20D H 0.1930 -0.7353 0.1376 0.057 Uiso 1 1 calc R . .
C206 C 0.1032(7) -0.3948(7) 0.0185(5) 0.0412(19) Uani 1 1 d . . .
C207 C 0.0875(8) -0.3388(8) -0.0447(5) 0.049(2) Uani 1 1 d . . .
H20E H 0.1119 -0.3848 -0.0868 0.059 Uiso 1 1 calc R . .
C208 C 0.0366(9) -0.2158(8) -0.0501(5) 0.055(2) Uani 1 1 d . . .
H20F H 0.0269 -0.1790 -0.0950 0.066 Uiso 1 1 calc R . .
C209 C 0.0157(10) -0.2022(8) 0.0736(6) 0.060(3) Uani 1 1 d . . .
H20G H -0.0107 -0.1537 0.1147 0.073 Uiso 1 1 calc R . .
C210 C 0.0672(9) -0.3225(8) 0.0799(5) 0.057(2) Uani 1 1 d . . .
H21A H 0.0787 -0.3573 0.1253 0.069 Uiso 1 1 calc R . .
C211 C -0.0529(10) -0.0229(8) 0.0033(6) 0.068(3) Uani 1 1 d . . .
H21B H -0.1110 0.0120 0.0459 0.082 Uiso 1 1 calc R . .
H21C H -0.1029 0.0015 -0.0385 0.082 Uiso 1 1 calc R . .
O101 O -0.3293(6) 0.7393(6) -0.4997(3) 0.0533(15) Uani 1 1 d . . .
O102 O -0.3005(11) 0.4907(8) -0.5217(7) 0.134(5) Uani 1 1 d . . .
O103 O -0.1169(6) 0.2971(6) -0.4687(4) 0.070(2) Uani 1 1 d . . .
O104 O 0.1613(6) 0.1712(6) -0.4939(3) 0.0573(16) Uani 1 1 d . . .
C123 C -0.2732(9) 0.8899(8) -0.4661(5) 0.054(2) Uani 1 1 d . . .
C124 C -0.3007(10) 0.9917(8) -0.4298(5) 0.061(3) Uani 1 1 d . . .
H12B H -0.2407 1.0260 -0.4322 0.074 Uiso 1 1 calc R . .
C125 C -0.4169(12) 1.0458(10) -0.3890(6) 0.082(4) Uani 1 1 d . . .
H12C H -0.4343 1.1148 -0.3622 0.098 Uiso 1 1 calc R . .
C126 C -0.5041(11) 0.9994(11) -0.3880(5) 0.073(3) Uani 1 1 d . . .
H12D H -0.5846 1.0380 -0.3624 0.088 Uiso 1 1 calc R . .
C127 C -0.4766(9) 0.8981(9) -0.4234(5) 0.060(3) Uani 1 1 d . . .
H12E H -0.5380 0.8655 -0.4203 0.072 Uiso 1 1 calc R . .
C128 C -0.3625(8) 0.8394(8) -0.4641(4) 0.050(2) Uani 1 1 d . . .
C129 C -0.4256(9) 0.6980(10) -0.5047(5) 0.064(3) Uani 1 1 d . . .
H12F H -0.5020 0.7622 -0.5215 0.077 Uiso 1 1 calc R . .
H12G H -0.4493 0.6742 -0.4574 0.077 Uiso 1 1 calc R . .
C130 C -0.3815(10) 0.5962(9) -0.5543(6) 0.069(3) Uani 1 1 d . . .
H13A H -0.4560 0.5861 -0.5696 0.083 Uiso 1 1 calc R . .
H13B H -0.3349 0.6119 -0.5967 0.083 Uiso 1 1 calc R . .
C131 C -0.3032(13) 0.4015(13) -0.5261(12) 0.129(7) Uani 1 1 d . . .
H13C H -0.2997 0.3874 -0.5775 0.155 Uiso 1 1 calc R . .
H13J H -0.3896 0.4126 -0.5067 0.155 Uiso 1 1 calc R . .
C132 C -0.2195(10) 0.2913(9) -0.4983(6) 0.061(3) Uani 1 1 d . . .
H13D H -0.2684 0.2647 -0.4619 0.073 Uiso 1 1 calc R . .
H13E H -0.1874 0.2317 -0.5368 0.073 Uiso 1 1 calc R . .
C133 C -0.0365(10) 0.1941(9) -0.4328(6) 0.069(3) Uani 1 1 d . . .
H13F H -0.0867 0.1497 -0.4149 0.083 Uiso 1 1 calc R . .
H13G H -0.0057 0.2185 -0.3917 0.083 Uiso 1 1 calc R . .
C134 C 0.0759(10) 0.1151(9) -0.4803(6) 0.068(3) Uani 1 1 d . . .
H13H H 0.1195 0.0384 -0.4571 0.081 Uiso 1 1 calc R . .
H13I H 0.0472 0.1007 -0.5252 0.081 Uiso 1 1 calc R . .
S2 S 0.1013(2) 1.4115(3) -0.25082(13) 0.0628(7) Uani 1 1 d D . .
O21 O 0.1274(7) 1.4524(6) -0.1865(4) 0.073(2) Uani 1 1 d D . .
O22 O 0.1427(7) 1.4565(7) -0.3134(4) 0.086(3) Uani 1 1 d D . .
O23 O -0.0252(7) 1.4117(8) -0.2488(4) 0.086(2) Uani 1 1 d D . .
C2T C 0.2032(12) 1.2551(10) -0.2517(7) 0.085(4) Uani 1 1 d D . .
F21 F 0.1777(8) 1.2016(7) -0.1978(5) 0.117(3) Uani 1 1 d D . .
F22 F 0.3264(7) 1.2424(7) -0.2554(5) 0.115(3) Uani 1 1 d D . .
F23 F 0.1934(9) 1.2081(8) -0.3117(5) 0.143(4) Uani 1 1 d D . .
S1 S 0.6138(3) -0.7751(3) -0.02778(15) 0.0706(8) Uani 1 1 d D . .
O11 O 0.5386(8) -0.8351(7) 0.0030(4) 0.083(2) Uani 1 1 d D . .
O12 O 0.7210(10) -0.8348(12) -0.0700(7) 0.227(10) Uani 1 1 d D . .
O13 O 0.5154(9) -0.6720(10) -0.0825(7) 0.178(6) Uani 1 1 d D . .
C1T C 0.590(2) -0.6619(17) 0.0375(9) 0.29(2) Uani 1 1 d D . .
F11 F 0.6638(13) -0.7376(14) 0.0778(13) 0.374(18) Uani 1 1 d D . .
F12 F 0.6215(11) -0.5832(10) -0.0069(19) 0.73(4) Uani 1 1 d D . .
F13 F 0.4599(10) -0.6049(12) 0.0411(17) 0.54(3) Uani 1 1 d D . .
S3 S 0.9817(3) 0.0730(3) -0.76137(16) 0.0750(8) Uani 1 1 d . . .
O31 O 0.9847(12) 0.1838(9) -0.7818(5) 0.122(4) Uani 1 1 d . . .
O32 O 1.0535(10) 0.0173(8) -0.7059(5) 0.108(3) Uani 1 1 d . . .
O33 O 0.9796(9) 0.0032(8) -0.8192(5) 0.105(3) Uani 1 1 d . . .
C3T C 0.8232(16) 0.1187(18) -0.7160(9) 0.117(6) Uani 1 1 d . . .
F31 F 0.7975(13) 0.0318(17) -0.6938(8) 0.199(6) Uani 1 1 d . . .
F32 F 0.7373(9) 0.1745(12) -0.7631(6) 0.179(6) Uani 1 1 d . . .
F33 F 0.8048(12) 0.1921(15) -0.6668(6) 0.245(9) Uani 1 1 d . . .
N1S N 0.5452(13) 0.4454(12) -0.7343(9) 0.104(4) Uani 1 1 d . . .
O1S O 0.4681(15) 0.4565(10) -0.7790(6) 0.131(4) Uani 1 1 d . . .
O2S O 0.5396(9) 0.4013(11) -0.6766(7) 0.121(4) Uani 1 1 d . . .
C1S C 0.6508(19) 0.4828(18) -0.7558(12) 0.173(10) Uani 1 1 d . . .
H1SA H 0.7048 0.4693 -0.7167 0.260 Uiso 1 1 calc R . .
H1SB H 0.6149 0.5666 -0.7675 0.260 Uiso 1 1 calc R . .
H1SC H 0.7016 0.4369 -0.7972 0.260 Uiso 1 1 calc R . .
N2S N 1.3065(12) -0.2768(11) -0.7189(6) 0.090(3) Uani 1 1 d . . .
O4S O 1.3160(13) -0.3302(14) -0.6683(6) 0.166(6) Uani 1 1 d . . .
O3S O 1.3760(17) -0.2295(14) -0.7325(9) 0.187(7) Uani 1 1 d . . .
C2S C 1.2214(14) -0.2725(13) -0.7667(9) 0.109(5) Uani 1 1 d . . .
H2SA H 1.1723 -0.3167 -0.7483 0.163 Uiso 1 1 calc R . .
H2SB H 1.2679 -0.3072 -0.8118 0.163 Uiso 1 1 calc R . .
H2SC H 1.1635 -0.1903 -0.7740 0.163 Uiso 1 1 calc R . .

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 0.0373(5) 0.0339(5) 0.0355(5) -0.0101(3) 0.0085(3) -0.0008(4)
O1 0.055(4) 0.057(4) 0.038(3) -0.022(3) 0.002(3) 0.014(3)
N101 0.049(4) 0.046(4) 0.040(4) -0.015(3) 0.001(3) -0.002(4)
N102 0.029(3) 0.046(4) 0.026(3) -0.004(3) 0.010(3) -0.009(3)
C101 0.042(5) 0.094(8) 0.057(6) -0.038(6) 0.022(4) -0.025(5)
C102 0.050(5) 0.070(6) 0.051(5) -0.030(5) 0.011(4) -0.027(5)
C103 0.042(5) 0.058(5) 0.022(4) -0.005(3) 0.004(3) -0.021(4)
C104 0.058(6) 0.051(5) 0.038(5) -0.004(4) 0.002(4) -0.019(5)
C105 0.063(6) 0.048(5) 0.047(5) -0.010(4) 0.001(5) -0.022(5)
C106 0.033(4) 0.045(4) 0.020(3) -0.007(3) 0.004(3) -0.009(4)
C107 0.028(4) 0.054(5) 0.038(4) -0.010(4) 0.012(3) -0.019(4)
C108 0.036(4) 0.039(4) 0.045(5) -0.014(4) 0.012(4) -0.016(4)
C109 0.035(5) 0.075(6) 0.037(5) -0.011(4) 0.010(4) -0.031(4)
C110 0.045(5) 0.062(5) 0.039(5) -0.018(4) 0.011(4) -0.031(4)
C111 0.033(4) 0.056(5) 0.028(4) -0.013(4) 0.018(3) -0.013(4)
O3 0.045(3) 0.031(3) 0.051(3) -0.001(3) 0.016(3) -0.005(3)
N201 0.030(4) 0.039(4) 0.042(4) -0.006(3) 0.007(3) -0.006(3)
N202 0.051(5) 0.047(4) 0.057(5) 0.001(4) -0.007(4) -0.015(4)
C201 0.047(5) 0.047(5) 0.036(5) -0.003(4) 0.013(4) -0.008(4)
C202 0.046(5) 0.045(5) 0.046(5) 0.001(4) 0.012(4) -0.012(4)
C203 0.021(4) 0.034(4) 0.042(4) -0.001(3) 0.003(3) -0.007(3)
C204 0.040(5) 0.039(5) 0.049(5) -0.012(4) 0.013(4) -0.003(4)
C205 0.041(5) 0.053(5) 0.037(4) -0.005(4) 0.008(4) -0.009(4)
C206 0.020(4) 0.041(4) 0.063(6) -0.002(4) -0.001(4) -0.012(3)
C207 0.047(5) 0.044(5) 0.047(5) -0.003(4) -0.005(4) -0.010(4)
C208 0.058(6) 0.060(6) 0.052(5) 0.004(5) -0.005(5) -0.029(5)
C209 0.069(7) 0.043(5) 0.064(6) -0.013(5) 0.012(5) -0.020(5)
C210 0.068(6) 0.042(5) 0.054(6) -0.006(4) 0.008(5) -0.017(5)
C211 0.060(6) 0.048(6) 0.090(8) -0.004(5) 0.002(6) -0.017(5)
O101 0.043(3) 0.064(4) 0.051(4) -0.004(3) 0.005(3) -0.022(3)
O102 0.158(10) 0.078(6) 0.203(12) 0.032(7) -0.135(10) -0.062(7)
O103 0.036(4) 0.064(4) 0.109(6) 0.012(4) 0.001(4) -0.021(3)
O104 0.045(4) 0.060(4) 0.063(4) -0.004(3) 0.007(3) -0.019(3)
C123 0.044(5) 0.058(6) 0.047(5) 0.007(4) -0.001(4) -0.006(5)
C124 0.065(7) 0.055(6) 0.061(6) -0.009(5) -0.018(5) -0.018(5)
C125 0.081(9) 0.071(7) 0.051(6) -0.011(5) -0.015(6) 0.014(7)
C126 0.049(6) 0.095(9) 0.048(6) -0.006(6) 0.001(5) -0.001(6)
C127 0.042(5) 0.079(7) 0.045(5) -0.003(5) 0.002(4) -0.012(5)
C128 0.041(5) 0.061(6) 0.038(5) -0.004(4) -0.003(4) -0.010(4)
C129 0.044(5) 0.096(8) 0.052(6) 0.012(6) -0.002(4) -0.029(6)
C130 0.061(7) 0.070(7) 0.075(7) 0.012(6) -0.028(6) -0.022(6)
C131 0.070(9) 0.091(10) 0.26(2) 0.031(12) -0.070(12) -0.056(8)
C132 0.059(6) 0.068(7) 0.059(6) -0.007(5) 0.010(5) -0.031(5)
C133 0.059(6) 0.070(7) 0.081(8) 0.010(6) 0.010(6) -0.034(6)
C134 0.061(7) 0.067(7) 0.080(7) 0.007(6) -0.001(6) -0.031(6)
S2 0.0454(14) 0.0822(18) 0.0443(14) 0.0036(12) 0.0018(11) -0.0106(13)
O21 0.076(5) 0.080(5) 0.053(4) -0.010(4) 0.005(4) -0.023(4)
O22 0.065(5) 0.113(6) 0.049(4) 0.015(4) 0.007(3) -0.010(4)
O23 0.049(4) 0.124(7) 0.075(5) 0.004(5) -0.004(4) -0.028(5)
C2T 0.076(9) 0.078(8) 0.086(9) -0.009(7) -0.006(7) -0.015(7)
F21 0.114(6) 0.093(5) 0.130(7) 0.029(5) 0.006(5) -0.035(5)
F22 0.058(4) 0.108(6) 0.135(7) 0.004(5) 0.006(4) 0.006(4)
F23 0.144(8) 0.127(7) 0.123(7) -0.061(6) -0.008(6) -0.016(6)
S1 0.0602(17) 0.089(2) 0.0694(18) -0.0127(15) 0.0144(14) -0.0401(16)
O11 0.120(7) 0.070(5) 0.075(5) -0.013(4) 0.020(5) -0.059(5)
O12 0.091(8) 0.211(13) 0.221(14) 0.145(12) 0.099(9) 0.066(8)
O13 0.088(8) 0.125(9) 0.275(17) 0.021(10) 0.095(9) -0.020(7)
C1T 0.42(5) 0.32(4) 0.16(2) 0.04(2) -0.23(3) -0.13(4)
F11 0.155(12) 0.274(19) 0.78(5) 0.29(3) -0.23(2) -0.152(14)
F12 0.078(8) 0.088(8) 2.00(13) 0.14(3) 0.04(2) -0.053(7)
F13 0.064(7) 0.183(13) 1.38(8) -0.38(3) 0.100(18) -0.050(8)
S3 0.080(2) 0.079(2) 0.0649(18) -0.0107(15) -0.0080(15) -0.0309(16)
O31 0.193(11) 0.119(8) 0.100(7) 0.033(6) -0.065(8) -0.101(8)
O32 0.126(8) 0.102(7) 0.091(7) 0.028(5) -0.022(6) -0.041(6)
O33 0.118(7) 0.096(6) 0.099(7) -0.045(5) 0.006(6) -0.042(6)
C3T 0.096(12) 0.144(15) 0.093(11) -0.039(11) -0.013(10) -0.028(11)
F31 0.153(11) 0.291(19) 0.187(13) -0.011(12) 0.047(9) -0.137(13)
F32 0.095(7) 0.248(13) 0.131(8) -0.071(8) -0.033(6) 0.001(7)
F33 0.177(11) 0.315(18) 0.128(9) -0.149(11) -0.022(8) 0.027(11)
N1S 0.102(9) 0.114(10) 0.118(11) -0.033(9) 0.040(8) -0.073(8)
O1S 0.203(14) 0.127(9) 0.098(8) -0.020(7) 0.026(8) -0.110(10)
O2S 0.083(7) 0.165(11) 0.122(9) 0.014(8) 0.014(6) -0.062(7)
C1S 0.171(18) 0.168(18) 0.22(2) -0.074(16) 0.105(17) -0.134(16)
N2S 0.091(8) 0.103(9) 0.069(7) -0.019(6) 0.006(6) -0.033(7)
O4S 0.162(12) 0.232(15) 0.071(7) 0.044(9) 0.012(7) -0.053(11)
O3S 0.214(16) 0.196(15) 0.227(17) -0.004(12) -0.041(13) -0.154(14)
C2S 0.099(11) 0.099(10) 0.120(12) 0.016(9) -0.017(10) -0.032(9)

_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 O1 2.228(6) 2_635 ?
Cd1 O1 2.228(6) . ?
Cd1 O11 2.277(7) 2_635 ?
Cd1 O11 2.278(7) . ?
Cd1 O3 2.289(5) . ?
Cd1 O3 2.289(5) 2_635 ?
O1 N101 1.345(8) . ?
N101 C101 1.315(13) . ?
N101 C105 1.327(12) . ?
N102 C109 1.321(11) . ?
N102 C108 1.347(10) . ?
N102 C111 1.492(9) . ?
C101 C102 1.400(12) . ?
C102 C103 1.391(12) . ?
C103 C104 1.374(12) . ?
C103 C106 1.486(10) . ?
C104 C105 1.382(12) . ?
C106 C110 1.368(11) . ?
C106 C107 1.395(11) . ?
C107 C108 1.374(10) . ?
C109 C110 1.384(11) . ?
C111 C111 1.499(16) 2_724 ?
O3 N201 1.312(8) . ?
N201 C201 1.344(11) . ?
N201 C205 1.358(10) . ?
N202 C208 1.317(12) . ?
N202 C209 1.359(12) . ?
N202 C211 1.478(12) . ?
C201 C202 1.357(12) . ?
C202 C203 1.383(11) . ?
C203 C204 1.372(11) . ?
C203 C206 1.488(11) . ?
C204 C205 1.369(12) . ?
C206 C207 1.359(12) . ?
C206 C210 1.418(12) . ?
C207 C208 1.402(12) . ?
C209 C210 1.373(12) . ?
C211 C211 1.54(2) 2 ?
O101 C128 1.331(11) . ?
O101 C129 1.418(11) . ?
O102 C131 1.131(14) . ?
O102 C130 1.427(13) . ?
O103 C132 1.388(12) . ?
O103 C133 1.436(12) . ?
O104 C123 1.374(11) 2_564 ?
O104 C134 1.429(12) . ?
C123 C124 1.366(13) . ?
C123 O104 1.374(11) 2_564 ?
C123 C128 1.410(14) . ?
C124 C125 1.403(16) . ?
C125 C126 1.353(17) . ?
C126 C127 1.352(15) . ?
C127 C128 1.393(13) . ?
C129 C130 1.485(15) . ?
C131 C132 1.436(17) . ?
C133 C134 1.506(15) . ?
S2 O22 1.429(7) . ?
S2 O21 1.439(7) . ?
S2 O23 1.460(7) . ?
S2 C2T 1.818(12) . ?
C2T F21 1.284(13) . ?
C2T F23 1.331(13) . ?
C2T F22 1.365(14) . ?
S1 O12 1.356(9) . ?
S1 O11 1.441(7) . ?
S1 O13 1.721(12) . ?
S1 C1T 1.823(17) . ?
C1T F11 1.273(16) . ?
C1T F13 1.374(19) . ?
C1T F12 1.41(2) . ?
S3 O32 1.387(9) . ?
S3 O33 1.429(8) . ?
S3 O31 1.437(9) . ?
S3 C3T 1.824(19) . ?
C3T F33 1.269(18) . ?
C3T F31 1.29(2) . ?
C3T F32 1.352(19) . ?
N1S O2S 1.222(16) . ?
N1S O1S 1.249(16) . ?
N1S C1S 1.499(19) . ?
N2S O4S 1.140(14) . ?
N2S O3S 1.186(16) . ?
N2S C2S 1.383(17) . ?

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
O1 Cd1 O1 179.998(1) 2_635 . ?
O1 Cd1 O11 90.7(3) 2_635 2_635 ?
O1 Cd1 O11 89.3(3) . 2_635 ?
O1 Cd1 O11 89.3(3) 2_635 . ?
O1 Cd1 O11 90.7(3) . . ?
O11 Cd1 O11 179.997(1) 2_635 . ?
O1 Cd1 O3 93.0(2) 2_635 . ?
O1 Cd1 O3 87.0(2) . . ?
O11 Cd1 O3 93.8(3) 2_635 . ?
O11 Cd1 O3 86.2(3) . . ?
O1 Cd1 O3 87.0(2) 2_635 2_635 ?
O1 Cd1 O3 93.0(2) . 2_635 ?
O11 Cd1 O3 86.2(3) 2_635 2_635 ?
O11 Cd1 O3 93.8(3) . 2_635 ?
O3 Cd1 O3 180.0 . 2_635 ?
N101 O1 Cd1 115.7(5) . . ?
C101 N101 C105 122.3(8) . . ?
C101 N101 O1 117.5(8) . . ?
C105 N101 O1 120.2(8) . . ?
C109 N102 C108 120.5(6) . . ?
C109 N102 C111 120.2(7) . . ?
C108 N102 C111 119.3(7) . . ?
N101 C101 C102 120.0(9) . . ?
C103 C102 C101 119.8(9) . . ?
C104 C103 C102 117.0(8) . . ?
C104 C103 C106 121.5(8) . . ?
C102 C103 C106 121.4(8) . . ?
C103 C104 C105 121.3(9) . . ?
N101 C105 C104 119.5(8) . . ?
C110 C106 C107 117.8(7) . . ?
C110 C106 C103 120.9(7) . . ?
C107 C106 C103 121.3(7) . . ?
C108 C107 C106 120.3(7) . . ?
N102 C108 C107 120.1(7) . . ?
N102 C109 C110 121.5(8) . . ?
C106 C110 C109 119.8(8) . . ?
N102 C111 C111 108.5(8) . 2_724 ?
N201 O3 Cd1 120.6(4) . . ?
O3 N201 C201 121.6(7) . . ?
O3 N201 C205 118.8(7) . . ?
C201 N201 C205 119.7(7) . . ?
C208 N202 C209 122.4(8) . . ?
C208 N202 C211 118.7(8) . . ?
C209 N202 C211 118.8(8) . . ?
N201 C201 C202 120.8(8) . . ?
C201 C202 C203 121.2(8) . . ?
C204 C203 C202 116.9(7) . . ?
C204 C203 C206 122.5(7) . . ?
C202 C203 C206 120.6(7) . . ?
C205 C204 C203 121.4(8) . . ?
N201 C205 C204 120.0(8) . . ?
C207 C206 C210 116.7(8) . . ?
C207 C206 C203 123.4(8) . . ?
C210 C206 C203 120.0(8) . . ?
C206 C207 C208 122.6(9) . . ?
N202 C208 C207 118.4(9) . . ?
N202 C209 C210 120.0(9) . . ?
C209 C210 C206 120.0(9) . . ?
N202 C211 C211 110.5(10) . 2 ?
C128 O101 C129 116.6(7) . . ?
C131 O102 C130 125.8(10) . . ?
C132 O103 C133 116.8(8) . . ?
C123 O104 C134 117.4(8) 2_564 . ?
C124 C123 O104 124.7(10) . 2_564 ?
C124 C123 C128 120.3(9) . . ?
O104 C123 C128 114.9(8) 2_564 . ?
C123 C124 C125 120.3(11) . . ?
C126 C125 C124 119.7(11) . . ?
C127 C126 C125 120.0(10) . . ?
C126 C127 C128 123.0(11) . . ?
O101 C128 C127 126.0(9) . . ?
O101 C128 C123 117.4(8) . . ?
C127 C128 C123 116.6(9) . . ?
O101 C129 C130 110.9(8) . . ?
O102 C130 C129 111.1(9) . . ?
O102 C131 C132 128.3(12) . . ?
O103 C132 C131 113.4(9) . . ?
O103 C133 C134 112.2(9) . . ?
O104 C134 C133 108.6(9) . . ?
O22 S2 O21 113.9(5) . . ?
O22 S2 O23 116.4(5) . . ?
O21 S2 O23 114.0(5) . . ?
O22 S2 C2T 105.1(6) . . ?
O21 S2 C2T 103.1(5) . . ?
O23 S2 C2T 102.1(6) . . ?
F21 C2T F23 111.2(12) . . ?
F21 C2T F22 111.2(10) . . ?
F23 C2T F22 104.6(11) . . ?
F21 C2T S2 112.6(9) . . ?
F23 C2T S2 108.7(9) . . ?
F22 C2T S2 108.1(9) . . ?
O12 S1 O11 120.1(8) . . ?
O12 S1 O13 104.3(6) . . ?
O11 S1 O13 104.5(5) . . ?
O12 S1 C1T 126.9(11) . . ?
O11 S1 C1T 103.7(8) . . ?
O13 S1 C1T 91.1(7) . . ?
S1 O11 Cd1 145.7(5) . . ?
F11 C1T F13 131(2) . . ?
F11 C1T F12 126(2) . . ?
F13 C1T F12 99.2(15) . . ?
F11 C1T S1 91.4(16) . . ?
F13 C1T S1 99.5(12) . . ?
F12 C1T S1 98.9(14) . . ?
O32 S3 O33 118.7(6) . . ?
O32 S3 O31 115.3(6) . . ?
O33 S3 O31 114.1(6) . . ?
O32 S3 C3T 99.2(7) . . ?
O33 S3 C3T 103.6(7) . . ?
O31 S3 C3T 102.1(9) . . ?
F33 C3T F31 111.5(19) . . ?
F33 C3T F32 106.7(16) . . ?
F31 C3T F32 105.2(16) . . ?
F33 C3T S3 111.6(15) . . ?
F31 C3T S3 113.3(14) . . ?
F32 C3T S3 108.1(13) . . ?
O2S N1S O1S 122.3(13) . . ?
O2S N1S C1S 120.5(17) . . ?
O1S N1S C1S 117.2(17) . . ?
O4S N2S O3S 119.2(16) . . ?
O4S N2S C2S 121.3(17) . . ?
O3S N2S C2S 119.4(15) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.154

#===END