# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

#====================================================================

# 1. SUBMISSION DETAILS
_publ_contact_author_name        'Prof. Jerry L. Atwood'
_publ_contact_author_address     
;
Department of Chemistry
University of Missouri-Columbia
601 S. College Ave
Columbia
MO 65211
USA
;
_publ_contact_author_phone       '+1 572 882 8374'
_publ_contact_author_fax         '+1 573 882 2754'
_publ_contact_author_email       atwoodj@missouri.edu
_publ_contact_letter             
;
The following 2 sets of data are supplementary data for the the crystal
structures included in the paper, details of which are given below
;

#=======================================================================

# 2. TITLE AND AUTHOR LIST
_publ_section_title              
;
Ionic dimeric pyrogallol[4]arene capsules
;
loop_
_publ_author_name
_publ_author_address
'Scott J. Dalgarno'
;
Department of Chemistry
University of Missouri-Columbia
601 S. College Ave
Columbia
MO 65211
USA
;
'Nicholas P. Power'
;
Department of Chemistry
University of Missouri-Columbia
601 S. College Ave
Columbia
MO 65211
USA
;
'Jerry L. Atwood'
;
Department of Chemistry
University of Missouri-Columbia
601 S. College Ave
Columbia
MO 65211
USA
;

#=================================================================

data_PgC4ClCsCl
_database_code_depnum_ccdc_archive 'CCDC 646396'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H61 Cl5 Cs N O15'
_chemical_formula_sum            'C46 H61 Cl5 Cs N O15'
_chemical_formula_weight         1178.12

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'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   21.015(10)
_cell_length_b                   13.189(6)
_cell_length_c                   18.318(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.325(8)
_cell_angle_gamma                90.00
_cell_volume                     4978(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7519
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Data were corrected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;

_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  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33974
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         27.22
_reflns_number_total             10987
_reflns_number_gt                6923
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'

_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. Crystals were weakly
diffracting. Restraints were applied to the hydrogen atoms of the upper
rim OH groups and the aquo ligands to maintaing chemical meaning with
respect to bond length.
;

_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^)+(0.0822P)^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         10987
_refine_ls_number_parameters     682
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.003
_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
Cs1 Cs 0.463103(17) 0.75832(2) 0.343342(19) 0.01921(11) Uani 1 1 d . . .
Cl2 Cl 0.42803(7) 0.61287(10) 0.17567(7) 0.0203(3) Uani 1 1 d . . .
Cl3 Cl 1.03345(8) 0.19900(12) 0.75622(8) 0.0297(4) Uani 1 1 d . . .
Cl4 Cl 0.94773(8) 1.07952(12) 0.35536(10) 0.0372(4) Uani 1 1 d . . .
Cl5 Cl 1.09445(8) 0.35050(13) 0.49370(9) 0.0357(4) Uani 1 1 d . . .
Cl6 Cl 0.89279(10) 1.07001(14) 0.55098(10) 0.0479(5) Uani 1 1 d . . .
O1 O 0.59385(19) 0.8796(3) 0.3353(2) 0.0179(8) Uani 1 1 d D . .
O2 O 0.54521(19) 0.9325(3) 0.4581(2) 0.0185(9) Uani 1 1 d D . .
O3 O 0.60580(18) 0.8749(3) 0.59743(19) 0.0161(8) Uani 1 1 d . . .
H3 H 0.5722 0.9093 0.5820 0.019 Uiso 1 1 calc R . .
O4 O 0.61063(19) 0.6878(3) 0.6602(2) 0.0154(8) Uani 1 1 d D . .
O5 O 0.58247(19) 0.4885(3) 0.6776(2) 0.0181(8) Uani 1 1 d D . .
O6 O 0.6723(2) 0.3421(3) 0.6733(2) 0.0195(9) Uani 1 1 d D . .
O7 O 0.7437(2) 0.1869(3) 0.6223(2) 0.0192(9) Uani 1 1 d D . .
O8 O 0.7102(2) 0.0888(3) 0.4779(2) 0.0218(9) Uani 1 1 d D . .
O9 O 0.72419(19) 0.1893(3) 0.3551(2) 0.0156(8) Uani 1 1 d D . .
O10 O 0.64965(19) 0.3414(3) 0.2740(2) 0.0200(9) Uani 1 1 d D . .
O11 O 0.55984(19) 0.4811(3) 0.2378(2) 0.0187(9) Uani 1 1 d D . .
O12 O 0.58058(19) 0.6772(3) 0.2717(2) 0.0182(8) Uani 1 1 d D . .
O13 O 0.3673(2) 0.9195(3) 0.4125(3) 0.0266(10) Uani 1 1 d D . .
O14 O 0.4556(2) 0.8210(4) 0.5196(2) 0.0319(11) Uani 1 1 d D . .
O15 O 0.4850(2) 0.8399(4) 0.1619(3) 0.0323(11) Uani 1 1 d D . .
N1 N 0.5292(3) 0.6354(5) 0.4912(3) 0.0439(16) Uani 1 1 d . . .
C1 C 0.6807(2) 0.7888(4) 0.4119(3) 0.0104(11) Uani 1 1 d . . .
C2 C 0.6255(3) 0.8496(4) 0.4050(3) 0.0112(11) Uani 1 1 d . . .
C3 C 0.6010(3) 0.8759(4) 0.4677(3) 0.0126(11) Uani 1 1 d . . .
C4 C 0.6327(3) 0.8454(4) 0.5379(3) 0.0138(11) Uani 1 1 d . . .
C5 C 0.6884(3) 0.7872(4) 0.5468(3) 0.0134(11) Uani 1 1 d . . .
C6 C 0.7111(3) 0.7590(4) 0.4830(3) 0.0144(11) Uani 1 1 d . . .
H6 H 0.7487 0.7177 0.4884 0.017 Uiso 1 1 calc R . .
C7 C 0.7260(3) 0.7575(4) 0.6247(3) 0.0143(11) Uani 1 1 d . . .
H7 H 0.7064 0.7965 0.6616 0.017 Uiso 1 1 calc R . .
C8 C 0.7159(3) 0.6457(4) 0.6392(3) 0.0122(11) Uani 1 1 d . . .
C9 C 0.6566(3) 0.6159(4) 0.6555(3) 0.0123(11) Uani 1 1 d . . .
C10 C 0.6432(3) 0.5138(4) 0.6668(3) 0.0138(11) Uani 1 1 d . . .
C11 C 0.6902(3) 0.4408(4) 0.6618(3) 0.0141(11) Uani 1 1 d . . .
C12 C 0.7500(3) 0.4672(4) 0.6462(3) 0.0139(11) Uani 1 1 d . . .
C13 C 0.7613(3) 0.5703(4) 0.6352(3) 0.0118(11) Uani 1 1 d . . .
H13 H 0.8020 0.5896 0.6244 0.014 Uiso 1 1 calc R . .
C14 C 0.7988(3) 0.3846(4) 0.6368(3) 0.0135(11) Uani 1 1 d . . .
H14 H 0.7968 0.3327 0.6760 0.016 Uiso 1 1 calc R . .
C15 C 0.7773(2) 0.3309(4) 0.5617(3) 0.0105(11) Uani 1 1 d . . .
C16 C 0.7508(2) 0.2338(4) 0.5567(3) 0.0124(11) Uani 1 1 d . . .
C17 C 0.7338(3) 0.1861(4) 0.4876(3) 0.0144(11) Uani 1 1 d . . .
C18 C 0.7423(3) 0.2365(4) 0.4236(3) 0.0144(11) Uani 1 1 d . . .
C19 C 0.7688(3) 0.3338(4) 0.4269(3) 0.0136(11) Uani 1 1 d . . .
C20 C 0.7854(2) 0.3789(4) 0.4959(3) 0.0132(11) Uani 1 1 d . . .
H20 H 0.8032 0.4453 0.4990 0.016 Uiso 1 1 calc R . .
C21 C 0.7815(3) 0.3860(4) 0.3562(3) 0.0152(11) Uani 1 1 d . . .
H21 H 0.7765 0.3333 0.3162 0.018 Uiso 1 1 calc R . .
C22 C 0.7305(3) 0.4672(4) 0.3305(3) 0.0115(11) Uani 1 1 d . . .
C23 C 0.6690(3) 0.4393(4) 0.2936(3) 0.0130(11) Uani 1 1 d . . .
C24 C 0.6205(3) 0.5115(4) 0.2727(3) 0.0127(11) Uani 1 1 d . . .
C25 C 0.6340(3) 0.6141(4) 0.2910(3) 0.0127(11) Uani 1 1 d . . .
C26 C 0.6954(3) 0.6458(4) 0.3259(3) 0.0120(11) Uani 1 1 d . . .
C27 C 0.7424(3) 0.5708(4) 0.3450(3) 0.0125(11) Uani 1 1 d . . .
H27 H 0.7848 0.5907 0.3692 0.015 Uiso 1 1 calc R . .
C28 C 0.7070(3) 0.7580(4) 0.3436(3) 0.0131(11) Uani 1 1 d . . .
H28 H 0.6813 0.7964 0.3007 0.016 Uiso 1 1 calc R . .
C29 C 0.7979(3) 0.7890(4) 0.6363(3) 0.0153(12) Uani 1 1 d . . .
H29A H 0.8205 0.7662 0.6862 0.018 Uiso 1 1 calc R . .
H29B H 0.8183 0.7544 0.5988 0.018 Uiso 1 1 calc R . .
C30 C 0.8070(3) 0.9035(4) 0.6300(3) 0.0193(12) Uani 1 1 d . . .
H30A H 0.7945 0.9240 0.5771 0.023 Uiso 1 1 calc R . .
H30B H 0.7781 0.9391 0.6582 0.023 Uiso 1 1 calc R . .
C31 C 0.8763(3) 0.9349(4) 0.6597(4) 0.0260(14) Uani 1 1 d . . .
H31A H 0.9052 0.8914 0.6365 0.031 Uiso 1 1 calc R . .
H31B H 0.8864 0.9217 0.7140 0.031 Uiso 1 1 calc R . .
C32 C 0.8921(3) 1.0444(5) 0.6468(4) 0.0318(15) Uani 1 1 d . . .
H32A H 0.9351 1.0610 0.6773 0.038 Uiso 1 1 calc R . .
H32B H 0.8595 1.0885 0.6633 0.038 Uiso 1 1 calc R . .
C33 C 0.8699(3) 0.4196(4) 0.6484(3) 0.0152(12) Uani 1 1 d . . .
H33A H 0.8761 0.4620 0.6058 0.018 Uiso 1 1 calc R . .
H33B H 0.8804 0.4613 0.6941 0.018 Uiso 1 1 calc R . .
C34 C 0.9154(3) 0.3283(4) 0.6554(3) 0.0226(13) Uani 1 1 d . . .
H34A H 0.9105 0.2886 0.6998 0.027 Uiso 1 1 calc R . .
H34B H 0.9020 0.2844 0.6112 0.027 Uiso 1 1 calc R . .
C35 C 0.9858(3) 0.3560(4) 0.6619(3) 0.0227(13) Uani 1 1 d . . .
H35A H 0.9907 0.3952 0.6173 0.027 Uiso 1 1 calc R . .
H35B H 0.9989 0.4005 0.7058 0.027 Uiso 1 1 calc R . .
C36 C 1.0309(3) 0.2665(5) 0.6694(3) 0.0287(14) Uani 1 1 d . . .
H36A H 1.0751 0.2902 0.6669 0.034 Uiso 1 1 calc R . .
H36B H 1.0165 0.2195 0.6272 0.034 Uiso 1 1 calc R . .
C37 C 0.8516(3) 0.4246(4) 0.3682(3) 0.0161(12) Uani 1 1 d . . .
H37A H 0.8581 0.4762 0.4082 0.019 Uiso 1 1 calc R . .
H37B H 0.8585 0.4580 0.3220 0.019 Uiso 1 1 calc R . .
C38 C 0.9023(3) 0.3404(4) 0.3892(3) 0.0206(13) Uani 1 1 d . . .
H38A H 0.8887 0.2954 0.4265 0.025 Uiso 1 1 calc R . .
H38B H 0.9040 0.2992 0.3444 0.025 Uiso 1 1 calc R . .
C39 C 0.9696(3) 0.3806(4) 0.4206(4) 0.0272(14) Uani 1 1 d . . .
H39A H 0.9670 0.4288 0.4613 0.033 Uiso 1 1 calc R . .
H39B H 0.9857 0.4183 0.3811 0.033 Uiso 1 1 calc R . .
C40 C 1.0175(3) 0.2977(4) 0.4501(3) 0.0217(13) Uani 1 1 d . . .
H40A H 1.0235 0.2530 0.4086 0.026 Uiso 1 1 calc R . .
H40B H 1.0001 0.2562 0.4867 0.026 Uiso 1 1 calc R . .
C41 C 0.7775(3) 0.7909(4) 0.3501(3) 0.0152(11) Uani 1 1 d . . .
H41A H 0.7943 0.7636 0.3072 0.018 Uiso 1 1 calc R . .
H41B H 0.8038 0.7617 0.3960 0.018 Uiso 1 1 calc R . .
C42 C 0.7851(3) 0.9064(4) 0.3521(3) 0.0195(13) Uani 1 1 d . . .
H42A H 0.7577 0.9360 0.3070 0.023 Uiso 1 1 calc R . .
H42B H 0.7700 0.9336 0.3961 0.023 Uiso 1 1 calc R . .
C43 C 0.8548(3) 0.9370(4) 0.3556(3) 0.0206(13) Uani 1 1 d . . .
H43A H 0.8704 0.9061 0.3132 0.025 Uiso 1 1 calc R . .
H43B H 0.8816 0.9100 0.4020 0.025 Uiso 1 1 calc R . .
C44 C 0.8640(3) 1.0505(4) 0.3535(3) 0.0202(13) Uani 1 1 d . . .
H44A H 0.8502 1.0820 0.3969 0.024 Uiso 1 1 calc R . .
H44B H 0.8368 1.0785 0.3077 0.024 Uiso 1 1 calc R . .
C45 C 0.5681(4) 0.5756(5) 0.4832(3) 0.0325(16) Uani 1 1 d . . .
C46 C 0.6158(4) 0.5026(6) 0.4721(4) 0.0440(19) Uani 1 1 d . . .
H46A H 0.5945 0.4377 0.4570 0.066 Uiso 1 1 calc R . .
H46B H 0.6475 0.4936 0.5185 0.066 Uiso 1 1 calc R . .
H46C H 0.6380 0.5266 0.4330 0.066 Uiso 1 1 calc R . .
H110 H 0.678(2) 0.301(4) 0.292(3) 0.026(18) Uiso 1 1 d D . .
H104 H 0.5729(12) 0.670(4) 0.648(3) 0.006(15) Uiso 1 1 d D . .
H108 H 0.683(3) 0.081(5) 0.505(3) 0.04(2) Uiso 1 1 d D . .
H106 H 0.699(3) 0.302(4) 0.661(4) 0.04(2) Uiso 1 1 d D . .
H102 H 0.522(2) 0.912(4) 0.486(2) 0.002(13) Uiso 1 1 d D . .
H111 H 0.533(3) 0.525(4) 0.220(3) 0.04(2) Uiso 1 1 d D . .
H107 H 0.7092(19) 0.154(4) 0.617(4) 0.04(2) Uiso 1 1 d D . .
H112 H 0.597(3) 0.735(3) 0.276(4) 0.04(2) Uiso 1 1 d D . .
H101 H 0.589(4) 0.9423(18) 0.338(5) 0.07(3) Uiso 1 1 d D . .
H105 H 0.590(3) 0.461(5) 0.720(2) 0.05(2) Uiso 1 1 d D . .
H109 H 0.691(3) 0.154(6) 0.354(5) 0.08(3) Uiso 1 1 d D . .
H203 H 0.369(4) 0.980(3) 0.397(4) 0.06(3) Uiso 1 1 d D . .
H201 H 0.443(3) 0.832(5) 0.560(2) 0.04(2) Uiso 1 1 d D . .
H200 H 0.472(4) 0.763(3) 0.530(4) 0.06(3) Uiso 1 1 d D . .
H202 H 0.401(2) 0.919(6) 0.445(3) 0.06(3) Uiso 1 1 d D . .
H205 H 0.472(3) 0.784(3) 0.176(3) 0.024(17) Uiso 1 1 d D . .
H206 H 0.466(6) 0.890(6) 0.175(7) 0.16(6) 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
Cs1 0.0210(2) 0.01750(19) 0.01884(18) -0.00085(15) 0.00307(13) 0.00019(16)
Cl2 0.0273(8) 0.0164(7) 0.0179(7) 0.0004(5) 0.0057(6) -0.0004(6)
Cl3 0.0301(9) 0.0293(8) 0.0282(8) 0.0011(6) 0.0016(7) 0.0066(7)
Cl4 0.0274(10) 0.0251(9) 0.0609(12) -0.0070(7) 0.0130(8) -0.0122(7)
Cl5 0.0205(9) 0.0372(10) 0.0446(10) -0.0096(7) -0.0049(7) 0.0023(7)
Cl6 0.0657(14) 0.0337(10) 0.0442(11) 0.0054(8) 0.0110(10) -0.0092(9)
O1 0.024(2) 0.014(2) 0.014(2) 0.0025(16) 0.0020(16) 0.0072(18)
O2 0.019(2) 0.020(2) 0.017(2) 0.0047(16) 0.0070(18) 0.0051(18)
O3 0.017(2) 0.0161(19) 0.017(2) 0.0008(15) 0.0069(16) 0.0093(16)
O4 0.017(2) 0.0106(19) 0.019(2) 0.0017(15) 0.0057(17) 0.0024(17)
O5 0.019(2) 0.017(2) 0.019(2) 0.0023(16) 0.0056(17) 0.0022(17)
O6 0.023(2) 0.0086(19) 0.030(2) 0.0022(16) 0.0135(18) 0.0018(17)
O7 0.025(3) 0.010(2) 0.022(2) 0.0017(15) 0.0042(18) -0.0052(18)
O8 0.031(3) 0.0089(19) 0.027(2) -0.0029(16) 0.009(2) -0.0092(17)
O9 0.017(2) 0.014(2) 0.015(2) -0.0036(15) 0.0026(16) -0.0045(17)
O10 0.021(2) 0.0055(19) 0.030(2) -0.0023(16) -0.0037(18) 0.0008(17)
O11 0.016(2) 0.010(2) 0.027(2) 0.0048(16) -0.0050(17) 0.0013(17)
O12 0.017(2) 0.011(2) 0.026(2) 0.0009(16) 0.0026(17) -0.0013(17)
O13 0.032(3) 0.014(2) 0.033(3) 0.0021(18) 0.005(2) -0.007(2)
O14 0.041(3) 0.034(3) 0.023(3) 0.003(2) 0.015(2) 0.007(2)
O15 0.039(3) 0.019(2) 0.044(3) -0.003(2) 0.019(2) -0.006(2)
N1 0.059(4) 0.042(4) 0.028(3) 0.007(3) 0.000(3) -0.004(3)
C1 0.013(3) 0.007(2) 0.013(3) -0.0020(19) 0.004(2) 0.001(2)
C2 0.018(3) 0.006(2) 0.009(3) 0.0034(19) 0.000(2) -0.002(2)
C3 0.013(3) 0.008(2) 0.018(3) 0.000(2) 0.004(2) 0.001(2)
C4 0.021(3) 0.008(3) 0.014(3) -0.004(2) 0.008(2) -0.001(2)
C5 0.021(3) 0.007(2) 0.013(3) -0.0018(19) 0.005(2) -0.003(2)
C6 0.015(3) 0.010(3) 0.019(3) 0.000(2) 0.006(2) -0.002(2)
C7 0.017(3) 0.012(3) 0.015(3) 0.001(2) 0.005(2) 0.000(2)
C8 0.016(3) 0.009(3) 0.011(3) 0.0016(19) 0.003(2) -0.002(2)
C9 0.015(3) 0.011(3) 0.009(3) 0.001(2) -0.002(2) -0.003(2)
C10 0.014(3) 0.017(3) 0.012(3) -0.002(2) 0.004(2) 0.000(2)
C11 0.024(3) 0.006(2) 0.012(3) 0.0025(19) 0.005(2) -0.005(2)
C12 0.014(3) 0.014(3) 0.013(3) 0.001(2) 0.000(2) 0.002(2)
C13 0.014(3) 0.013(3) 0.009(3) 0.000(2) 0.002(2) -0.003(2)
C14 0.016(3) 0.008(3) 0.016(3) 0.003(2) 0.004(2) -0.002(2)
C15 0.012(3) 0.006(2) 0.013(3) -0.0005(19) 0.002(2) -0.003(2)
C16 0.013(3) 0.006(2) 0.019(3) 0.003(2) 0.005(2) 0.001(2)
C17 0.010(3) 0.010(3) 0.022(3) 0.000(2) 0.000(2) 0.002(2)
C18 0.015(3) 0.013(3) 0.014(3) -0.003(2) 0.001(2) 0.000(2)
C19 0.016(3) 0.009(3) 0.015(3) -0.002(2) 0.000(2) -0.002(2)
C20 0.013(3) 0.008(3) 0.018(3) -0.001(2) 0.003(2) 0.000(2)
C21 0.017(3) 0.010(3) 0.020(3) -0.004(2) 0.007(2) -0.004(2)
C22 0.016(3) 0.008(2) 0.011(3) 0.0020(19) 0.005(2) 0.001(2)
C23 0.013(3) 0.007(2) 0.019(3) 0.000(2) 0.003(2) -0.007(2)
C24 0.017(3) 0.008(3) 0.011(3) -0.0031(19) 0.000(2) -0.001(2)
C25 0.018(3) 0.007(2) 0.013(3) 0.0015(19) 0.003(2) 0.003(2)
C26 0.018(3) 0.011(3) 0.009(3) 0.0003(19) 0.007(2) 0.002(2)
C27 0.017(3) 0.011(3) 0.011(3) -0.0022(19) 0.006(2) -0.006(2)
C28 0.019(3) 0.008(2) 0.012(2) -0.001(2) 0.005(2) -0.002(2)
C29 0.019(3) 0.011(3) 0.016(3) 0.004(2) 0.003(2) -0.001(2)
C30 0.018(3) 0.010(3) 0.026(3) 0.003(2) -0.003(2) 0.002(2)
C31 0.022(4) 0.019(3) 0.036(4) 0.000(3) 0.002(3) -0.003(3)
C32 0.028(4) 0.019(3) 0.046(4) -0.003(3) 0.003(3) -0.003(3)
C33 0.017(3) 0.013(3) 0.016(3) 0.001(2) 0.003(2) -0.001(2)
C34 0.023(3) 0.014(3) 0.030(3) -0.007(2) 0.003(3) 0.006(2)
C35 0.017(3) 0.022(3) 0.028(3) 0.000(2) 0.001(3) 0.001(3)
C36 0.027(4) 0.032(4) 0.029(3) 0.001(3) 0.009(3) 0.001(3)
C37 0.015(3) 0.013(3) 0.021(3) 0.001(2) 0.005(2) 0.003(2)
C38 0.016(3) 0.014(3) 0.030(3) 0.005(2) 0.000(2) 0.005(2)
C39 0.028(4) 0.017(3) 0.037(4) -0.001(3) 0.006(3) 0.004(3)
C40 0.014(3) 0.020(3) 0.029(3) -0.005(2) -0.001(2) 0.001(2)
C41 0.014(3) 0.016(3) 0.016(3) 0.001(2) 0.005(2) -0.002(2)
C42 0.027(4) 0.011(3) 0.024(3) -0.004(2) 0.012(3) -0.002(2)
C43 0.015(3) 0.015(3) 0.032(3) -0.002(2) 0.005(3) -0.003(2)
C44 0.019(3) 0.013(3) 0.031(3) -0.002(2) 0.008(3) -0.004(2)
C45 0.048(5) 0.024(4) 0.024(4) 0.003(3) 0.003(3) -0.007(3)
C46 0.051(5) 0.053(5) 0.027(4) -0.007(3) 0.005(3) 0.008(4)

_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
Cs1 O10 3.072(4) 2_655 ?
Cs1 O6 3.098(4) 3_666 ?
Cs1 O12 3.199(4) . ?
Cs1 O1 3.207(4) . ?
Cs1 N1 3.228(6) . ?
Cs1 O11 3.286(4) 2_655 ?
Cs1 O13 3.344(5) . ?
Cs1 O2 3.354(4) . ?
Cs1 O14 3.368(5) . ?
Cs1 O5 3.393(4) 3_666 ?
Cs1 Cl2 3.5732(19) . ?
Cs1 C2 3.586(5) . ?
Cl3 C36 1.814(6) . ?
Cl4 C44 1.794(6) . ?
Cl5 C40 1.797(6) . ?
Cl6 C32 1.790(7) . ?
O1 C2 1.378(6) . ?
O2 C3 1.372(6) . ?
O3 C4 1.380(6) . ?
O4 C9 1.368(6) . ?
O5 C10 1.372(6) . ?
O5 Cs1 3.393(4) 3_666 ?
O6 C11 1.383(6) . ?
O6 Cs1 3.098(4) 3_666 ?
O7 C16 1.386(6) . ?
O8 C17 1.375(6) . ?
O9 C18 1.385(6) . ?
O10 C23 1.380(6) . ?
O10 Cs1 3.072(4) 2_645 ?
O11 C24 1.369(6) . ?
O11 Cs1 3.286(4) 2_645 ?
O12 C25 1.386(6) . ?
N1 C45 1.165(9) . ?
C1 C6 1.390(7) . ?
C1 C2 1.396(7) . ?
C1 C28 1.518(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.385(7) . ?
C4 C5 1.383(7) . ?
C5 C6 1.396(7) . ?
C5 C7 1.540(7) . ?
C7 C8 1.521(7) . ?
C7 C29 1.541(7) . ?
C8 C13 1.390(7) . ?
C8 C9 1.394(7) . ?
C9 C10 1.400(7) . ?
C10 C11 1.394(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.401(7) . ?
C12 C14 1.528(7) . ?
C14 C15 1.534(7) . ?
C14 C33 1.538(7) . ?
C15 C16 1.393(7) . ?
C15 C20 1.400(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.390(7) . ?
C18 C19 1.396(7) . ?
C19 C20 1.378(7) . ?
C19 C21 1.536(7) . ?
C21 C22 1.524(7) . ?
C21 C37 1.532(7) . ?
C22 C23 1.385(7) . ?
C22 C27 1.405(7) . ?
C23 C24 1.392(7) . ?
C24 C25 1.409(7) . ?
C25 C26 1.388(7) . ?
C26 C27 1.394(7) . ?
C26 C28 1.525(7) . ?
C28 C41 1.524(7) . ?
C29 C30 1.529(7) . ?
C30 C31 1.509(8) . ?
C31 C32 1.510(8) . ?
C33 C34 1.527(7) . ?
C34 C35 1.507(8) . ?
C35 C36 1.503(8) . ?
C37 C38 1.536(7) . ?
C38 C39 1.513(8) . ?
C39 C40 1.512(8) . ?
C41 C42 1.531(7) . ?
C42 C43 1.508(8) . ?
C43 C44 1.510(7) . ?
C45 C46 1.433(10) . ?

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
O10 Cs1 O6 61.08(10) 2_655 3_666 ?
O10 Cs1 O12 112.55(11) 2_655 . ?
O6 Cs1 O12 125.75(10) 3_666 . ?
O10 Cs1 O1 109.88(10) 2_655 . ?
O6 Cs1 O1 170.72(10) 3_666 . ?
O12 Cs1 O1 53.91(10) . . ?
O10 Cs1 N1 155.83(14) 2_655 . ?
O6 Cs1 N1 95.95(14) 3_666 . ?
O12 Cs1 N1 86.35(14) . . ?
O1 Cs1 N1 93.28(13) . . ?
O10 Cs1 O11 48.70(10) 2_655 2_655 ?
O6 Cs1 O11 106.71(10) 3_666 2_655 ?
O12 Cs1 O11 99.79(10) . 2_655 ?
O1 Cs1 O11 65.43(10) . 2_655 ?
N1 Cs1 O11 146.06(13) . 2_655 ?
O10 Cs1 O13 66.39(11) 2_655 . ?
O6 Cs1 O13 72.51(11) 3_666 . ?
O12 Cs1 O13 159.84(10) . . ?
O1 Cs1 O13 106.59(10) . . ?
N1 Cs1 O13 101.14(15) . . ?
O11 Cs1 O13 63.72(10) 2_655 . ?
O10 Cs1 O2 115.19(10) 2_655 . ?
O6 Cs1 O2 134.74(10) 3_666 . ?
O12 Cs1 O2 98.20(10) . . ?
O1 Cs1 O2 49.25(9) . . ?
N1 Cs1 O2 74.59(13) . . ?
O11 Cs1 O2 71.50(10) 2_655 . ?
O13 Cs1 O2 66.49(11) . . ?
O10 Cs1 O14 114.11(11) 2_655 . ?
O6 Cs1 O14 89.09(11) 3_666 . ?
O12 Cs1 O14 131.37(11) . . ?
O1 Cs1 O14 97.11(11) . . ?
N1 Cs1 O14 53.99(14) . . ?
O11 Cs1 O14 100.60(11) 2_655 . ?
O13 Cs1 O14 48.33(11) . . ?
O2 Cs1 O14 49.17(10) . . ?
O10 Cs1 O5 95.80(10) 2_655 3_666 ?
O6 Cs1 O5 49.12(10) 3_666 3_666 ?
O12 Cs1 O5 81.73(9) . 3_666 ?
O1 Cs1 O5 134.30(9) . 3_666 ?
N1 Cs1 O5 71.25(13) . 3_666 ?
O11 Cs1 O5 142.53(10) 2_655 3_666 ?
O13 Cs1 O5 118.36(10) . 3_666 ?
O2 Cs1 O5 145.78(9) . 3_666 ?
O14 Cs1 O5 106.17(10) . 3_666 ?
O10 Cs1 Cl2 65.74(8) 2_655 . ?
O6 Cs1 Cl2 69.85(8) 3_666 . ?
O12 Cs1 Cl2 60.88(8) . . ?
O1 Cs1 Cl2 105.20(7) . . ?
N1 Cs1 Cl2 115.72(12) . . ?
O11 Cs1 Cl2 95.97(8) 2_655 . ?
O13 Cs1 Cl2 128.99(9) . . ?
O2 Cs1 Cl2 154.20(7) . . ?
O14 Cs1 Cl2 156.29(9) . . ?
O5 Cs1 Cl2 51.83(7) 3_666 . ?
O10 Cs1 C2 131.04(11) 2_655 . ?
O6 Cs1 C2 166.69(11) 3_666 . ?
O12 Cs1 C2 58.54(11) . . ?
O1 Cs1 C2 22.52(10) . . ?
N1 Cs1 C2 71.20(14) . . ?
O11 Cs1 C2 83.59(10) 2_655 . ?
O13 Cs1 C2 105.89(11) . . ?
O2 Cs1 C2 39.81(10) . . ?
O14 Cs1 C2 80.59(11) . . ?
O5 Cs1 C2 125.99(10) 3_666 . ?
Cl2 Cs1 C2 118.30(8) . . ?
C2 O1 Cs1 94.4(3) . . ?
C3 O2 Cs1 91.7(3) . . ?
C10 O5 Cs1 117.9(3) . 3_666 ?
C11 O6 Cs1 131.3(3) . 3_666 ?
C23 O10 Cs1 131.5(3) . 2_645 ?
C24 O11 Cs1 120.8(3) . 2_645 ?
C25 O12 Cs1 138.4(3) . . ?
C45 N1 Cs1 115.5(5) . . ?
C6 C1 C2 117.8(4) . . ?
C6 C1 C28 121.5(5) . . ?
C2 C1 C28 120.7(4) . . ?
O1 C2 C3 120.3(5) . . ?
O1 C2 C1 119.3(4) . . ?
C3 C2 C1 120.3(4) . . ?
O1 C2 Cs1 63.1(3) . . ?
C3 C2 Cs1 82.0(3) . . ?
C1 C2 Cs1 123.9(3) . . ?
O2 C3 C4 121.4(5) . . ?
O2 C3 C2 118.3(4) . . ?
C4 C3 C2 120.3(5) . . ?
O2 C3 Cs1 66.3(3) . . ?
C4 C3 Cs1 129.2(3) . . ?
C2 C3 Cs1 75.9(3) . . ?
O3 C4 C5 122.1(5) . . ?
O3 C4 C3 117.0(5) . . ?
C5 C4 C3 120.8(5) . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C7 121.3(5) . . ?
C6 C5 C7 120.7(5) . . ?
C1 C6 C5 122.7(5) . . ?
C8 C7 C5 110.2(4) . . ?
C8 C7 C29 113.8(4) . . ?
C5 C7 C29 111.7(4) . . ?
C13 C8 C9 117.5(5) . . ?
C13 C8 C7 124.4(5) . . ?
C9 C8 C7 118.1(5) . . ?
O4 C9 C8 119.4(4) . . ?
O4 C9 C10 119.5(5) . . ?
C8 C9 C10 121.1(5) . . ?
O5 C10 C11 122.2(5) . . ?
O5 C10 C9 118.4(5) . . ?
C11 C10 C9 119.3(5) . . ?
O6 C11 C12 123.6(5) . . ?
O6 C11 C10 115.0(5) . . ?
C12 C11 C10 121.5(5) . . ?
C11 C12 C13 117.3(5) . . ?
C11 C12 C14 120.0(4) . . ?
C13 C12 C14 122.6(5) . . ?
C8 C13 C12 123.3(5) . . ?
C12 C14 C15 110.2(4) . . ?
C12 C14 C33 115.2(4) . . ?
C15 C14 C33 111.7(4) . . ?
C16 C15 C20 118.3(5) . . ?
C16 C15 C14 121.8(4) . . ?
C20 C15 C14 119.9(4) . . ?
O7 C16 C15 117.6(4) . . ?
O7 C16 C17 122.2(4) . . ?
C15 C16 C17 120.2(5) . . ?
O8 C17 C18 116.2(5) . . ?
O8 C17 C16 124.0(5) . . ?
C18 C17 C16 119.8(5) . . ?
O9 C18 C17 119.4(5) . . ?
O9 C18 C19 119.3(4) . . ?
C17 C18 C19 121.3(5) . . ?
C20 C19 C18 117.6(5) . . ?
C20 C19 C21 121.8(4) . . ?
C18 C19 C21 120.6(4) . . ?
C19 C20 C15 122.9(5) . . ?
C22 C21 C37 114.1(4) . . ?
C22 C21 C19 110.3(4) . . ?
C37 C21 C19 110.4(4) . . ?
C23 C22 C27 117.8(5) . . ?
C23 C22 C21 119.8(4) . . ?
C27 C22 C21 122.4(5) . . ?
O10 C23 C22 125.1(5) . . ?
O10 C23 C24 114.0(5) . . ?
C22 C23 C24 121.0(5) . . ?
O11 C24 C23 119.5(4) . . ?
O11 C24 C25 121.1(5) . . ?
C23 C24 C25 119.3(5) . . ?
O12 C25 C26 124.7(4) . . ?
O12 C25 C24 113.7(5) . . ?
C26 C25 C24 121.6(5) . . ?
C25 C26 C27 116.8(5) . . ?
C25 C26 C28 119.1(4) . . ?
C27 C26 C28 124.1(5) . . ?
C26 C27 C22 123.5(5) . . ?
C1 C28 C26 111.4(4) . . ?
C1 C28 C41 111.4(4) . . ?
C26 C28 C41 113.9(4) . . ?
C30 C29 C7 112.9(4) . . ?
C31 C30 C29 111.7(5) . . ?
C30 C31 C32 115.6(5) . . ?
C31 C32 Cl6 112.2(5) . . ?
C34 C33 C14 110.5(4) . . ?
C35 C34 C33 113.9(5) . . ?
C36 C35 C34 114.2(5) . . ?
C35 C36 Cl3 112.0(4) . . ?
C21 C37 C38 113.4(4) . . ?
C39 C38 C37 113.1(5) . . ?
C38 C39 C40 112.9(5) . . ?
C39 C40 Cl5 110.9(4) . . ?
C28 C41 C42 112.4(4) . . ?
C43 C42 C41 111.4(5) . . ?
C42 C43 C44 113.2(5) . . ?
C43 C44 Cl4 110.0(4) . . ?
N1 C45 C46 179.0(7) . . ?
N1 C45 Cs1 48.7(4) . . ?
C46 C45 Cs1 130.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.22
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.018
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.142

#==END

data_PgC6CsCl
_database_code_depnum_ccdc_archive 'CCDC 646397'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H75 Cl Cs N O12'
_chemical_formula_weight         1098.51

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'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.035(6)
_cell_length_b                   12.678(7)
_cell_length_c                   21.853(12)
_cell_angle_alpha                105.604(9)
_cell_angle_beta                 98.632(10)
_cell_angle_gamma                95.176(9)
_cell_volume                     2884(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8357
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Data were corrected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;

_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  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12582
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.1819
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.16
_reflns_number_total             10542
_reflns_number_gt                5794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'

_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. Crystals were weakly
diffracting.Restraints were applied to the hydrogen atoms of the upper
rim OH groups and the aquo ligands to maintaing chemical meaning with
respect to bond length.
;

_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^)+(0.0885P)^2^+2.3108P] 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         10542
_refine_ls_number_parameters     675
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2185
_refine_ls_wR_factor_gt          0.1750
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Cs1 Cs 0.51035(5) 0.80091(4) 0.53585(3) 0.02951(19) Uani 1 1 d . . .
Cl1 Cl 0.7066(2) 0.60212(17) 0.54960(11) 0.0354(5) Uani 1 1 d . . .
O1 O 0.4278(5) 0.7188(5) 0.3725(3) 0.0319(15) Uani 1 1 d . . .
O2 O 0.4823(6) 0.9413(4) 0.4142(3) 0.0317(15) Uani 1 1 d . . .
O3 O 0.6113(5) 1.0592(4) 0.3544(3) 0.0300(14) Uani 1 1 d D . .
O4 O 0.8136(5) 1.1722(4) 0.3245(3) 0.0321(14) Uani 1 1 d D . .
O5 O 1.0451(6) 1.2270(4) 0.3989(3) 0.0365(15) Uani 1 1 d D . .
O6 O 1.2154(6) 1.0719(4) 0.3905(3) 0.0315(15) Uani 1 1 d . . .
O7 O 1.2458(6) 0.8784(4) 0.4348(4) 0.0284(15) Uani 1 1 d . . .
O8 O 1.2136(5) 0.7245(4) 0.4996(3) 0.0280(13) Uani 1 1 d D . .
O9 O 1.0637(5) 0.5173(4) 0.4391(3) 0.0266(13) Uani 1 1 d D . .
O10 O 0.8418(5) 0.3868(4) 0.4090(3) 0.0256(13) Uani 1 1 d D . .
O11 O 0.6002(6) 0.4038(5) 0.4301(3) 0.0301(15) Uani 1 1 d . . .
O12 O 0.4379(5) 0.4950(4) 0.3548(3) 0.0286(13) Uani 1 1 d D . .
N1 N 0.8225(10) 0.9830(8) 0.4591(5) 0.071(3) Uani 1 1 d . . .
C1 C 0.5332(7) 0.7089(6) 0.2771(4) 0.0244(18) Uani 1 1 d . . .
C2 C 0.4951(7) 0.7665(6) 0.3336(4) 0.0229(18) Uani 1 1 d . . .
C3 C 0.5200(7) 0.8824(6) 0.3570(4) 0.0242(19) Uani 1 1 d . . .
C4 C 0.5923(7) 0.9438(6) 0.3260(4) 0.0247(19) Uani 1 1 d . . .
C5 C 0.6366(7) 0.8878(6) 0.2696(4) 0.0214(17) Uani 1 1 d . . .
C6 C 0.6049(7) 0.7702(6) 0.2465(4) 0.0251(19) Uani 1 1 d . . .
H6 H 0.6334 0.7315 0.2090 0.030 Uiso 1 1 calc R . .
C7 C 0.7188(7) 0.9547(6) 0.2369(4) 0.0246(19) Uani 1 1 d . . .
H7 H 0.6856 1.0266 0.2410 0.030 Uiso 1 1 calc R . .
C8 C 0.8528(7) 0.9838(6) 0.2762(4) 0.0206(17) Uani 1 1 d . . .
C9 C 0.8950(7) 1.0924(6) 0.3192(4) 0.0240(19) Uani 1 1 d . . .
C10 C 1.0152(7) 1.1189(6) 0.3559(4) 0.0244(19) Uani 1 1 d . . .
C11 C 1.0981(7) 1.0384(6) 0.3515(4) 0.0229(18) Uani 1 1 d . . .
C12 C 1.0583(7) 0.9291(6) 0.3074(4) 0.0199(17) Uani 1 1 d . . .
C13 C 0.9380(8) 0.9054(6) 0.2725(4) 0.0244(19) Uani 1 1 d . . .
H13 H 0.9112 0.8327 0.2446 0.029 Uiso 1 1 calc R . .
C14 C 1.1512(8) 0.8412(6) 0.2991(4) 0.029(2) Uani 1 1 d . . .
H14 H 1.2349 0.8823 0.3210 0.034 Uiso 1 1 calc R . .
C15 C 1.1218(7) 0.7541(6) 0.3355(4) 0.0235(18) Uani 1 1 d . . .
C16 C 1.1734(7) 0.7763(6) 0.4012(4) 0.0223(18) Uani 1 1 d . . .
C17 C 1.1552(7) 0.6981(6) 0.4362(4) 0.0233(18) Uani 1 1 d . . .
C18 C 1.0822(7) 0.5937(6) 0.4024(4) 0.0222(18) Uani 1 1 d . . .
C19 C 1.0253(7) 0.5692(6) 0.3368(4) 0.0235(19) Uani 1 1 d . . .
C20 C 1.0500(7) 0.6498(6) 0.3039(4) 0.0231(18) Uani 1 1 d . . .
H20 H 1.0170 0.6329 0.2592 0.028 Uiso 1 1 calc R . .
C21 C 0.9390(7) 0.4581(6) 0.3029(4) 0.0271(19) Uani 1 1 d . . .
H21 H 0.9706 0.4040 0.3251 0.032 Uiso 1 1 calc R . .
C22 C 0.8056(7) 0.4691(6) 0.3176(4) 0.0228(18) Uani 1 1 d . . .
C23 C 0.7648(8) 0.4338(6) 0.3692(4) 0.0241(19) Uani 1 1 d . . .
C24 C 0.6413(7) 0.4407(6) 0.3801(4) 0.0219(18) Uani 1 1 d . . .
C25 C 0.5582(8) 0.4856(5) 0.3424(4) 0.0223(18) Uani 1 1 d . . .
C26 C 0.5958(7) 0.5254(6) 0.2917(4) 0.0238(18) Uani 1 1 d . . .
C27 C 0.7176(8) 0.5153(6) 0.2805(4) 0.0255(19) Uani 1 1 d . . .
H27 H 0.7428 0.5405 0.2465 0.031 Uiso 1 1 calc R . .
C28 C 0.5051(8) 0.5785(6) 0.2516(4) 0.0253(19) Uani 1 1 d . . .
H28 H 0.4214 0.5587 0.2610 0.030 Uiso 1 1 calc R . .
C29 C 0.7146(8) 0.9022(7) 0.1637(4) 0.033(2) Uani 1 1 d . . .
H29A H 0.7431 0.8288 0.1575 0.040 Uiso 1 1 calc R . .
H29B H 0.7740 0.9489 0.1489 0.040 Uiso 1 1 calc R . .
C30 C 0.5849(9) 0.8872(8) 0.1197(4) 0.040(2) Uani 1 1 d . . .
H30A H 0.5291 0.8308 0.1296 0.048 Uiso 1 1 calc R . .
H30B H 0.5503 0.9578 0.1310 0.048 Uiso 1 1 calc R . .
C31 C 0.5849(9) 0.8529(8) 0.0479(5) 0.045(2) Uani 1 1 d . . .
H31A H 0.6231 0.7841 0.0371 0.054 Uiso 1 1 calc R . .
H31B H 0.6382 0.9108 0.0379 0.054 Uiso 1 1 calc R . .
C32 C 0.4562(10) 0.8329(9) 0.0032(5) 0.052(3) Uani 1 1 d . . .
H32A H 0.4041 0.7721 0.0113 0.062 Uiso 1 1 calc R . .
H32B H 0.4160 0.9003 0.0152 0.062 Uiso 1 1 calc R . .
C33 C 0.4595(11) 0.8039(11) -0.0688(5) 0.066(3) Uani 1 1 d . . .
H33A H 0.4994 0.7364 -0.0811 0.079 Uiso 1 1 calc R . .
H33B H 0.5111 0.8647 -0.0772 0.079 Uiso 1 1 calc R . .
C34 C 0.3307(12) 0.7844(12) -0.1119(6) 0.085(4) Uani 1 1 d . . .
H34A H 0.2760 0.7301 -0.1006 0.127 Uiso 1 1 calc R . .
H34B H 0.3383 0.7566 -0.1573 0.127 Uiso 1 1 calc R . .
H34C H 0.2959 0.8543 -0.1051 0.127 Uiso 1 1 calc R . .
C35 C 1.1590(8) 0.7922(7) 0.2267(4) 0.034(2) Uani 1 1 d . . .
H35A H 1.0744 0.7648 0.2014 0.041 Uiso 1 1 calc R . .
H35B H 1.2061 0.7285 0.2221 0.041 Uiso 1 1 calc R . .
C36 C 1.2227(9) 0.8789(8) 0.1987(5) 0.046(3) Uani 1 1 d . . .
H36A H 1.1893 0.9495 0.2133 0.056 Uiso 1 1 calc R . .
H36B H 1.3124 0.8923 0.2167 0.056 Uiso 1 1 calc R . .
C37 C 1.2056(10) 0.8449(9) 0.1246(5) 0.055(3) Uani 1 1 d . . .
H37A H 1.2223 0.7677 0.1094 0.065 Uiso 1 1 calc R . .
H37B H 1.2676 0.8923 0.1119 0.065 Uiso 1 1 calc R . .
C38 C 1.0734(11) 0.8537(10) 0.0896(5) 0.061(3) Uani 1 1 d . . .
H38A H 1.0115 0.8043 0.1010 0.073 Uiso 1 1 calc R . .
H38B H 1.0554 0.9303 0.1058 0.073 Uiso 1 1 calc R . .
C39 C 1.0595(15) 0.8231(13) 0.0158(6) 0.094(5) Uani 1 1 d . . .
H39A H 1.0787 0.7469 -0.0004 0.113 Uiso 1 1 calc R . .
H39B H 1.1202 0.8734 0.0043 0.113 Uiso 1 1 calc R . .
C40 C 0.9286(16) 0.8302(15) -0.0178(8) 0.123(6) Uani 1 1 d . . .
H40A H 0.8684 0.7781 -0.0082 0.184 Uiso 1 1 calc R . .
H40B H 0.9254 0.8116 -0.0646 0.184 Uiso 1 1 calc R . .
H40C H 0.9089 0.9055 -0.0019 0.184 Uiso 1 1 calc R . .
C41 C 0.9414(8) 0.4077(7) 0.2321(5) 0.039(2) Uani 1 1 d . . .
H41A H 0.9080 0.4575 0.2078 0.047 Uiso 1 1 calc R . .
H41B H 0.8852 0.3368 0.2166 0.047 Uiso 1 1 calc R . .
C42 C 1.0724(9) 0.3853(8) 0.2152(5) 0.048(3) Uani 1 1 d . . .
H42A H 1.0629 0.3530 0.1679 0.057 Uiso 1 1 calc R . .
H42B H 1.1267 0.4570 0.2272 0.057 Uiso 1 1 calc R . .
C43 C 1.1362(9) 0.3092(8) 0.2481(5) 0.047(3) Uani 1 1 d . . .
H43A H 1.0775 0.2416 0.2414 0.056 Uiso 1 1 calc R . .
H43B H 1.1569 0.3463 0.2952 0.056 Uiso 1 1 calc R . .
C44 C 1.2577(10) 0.2746(9) 0.2237(5) 0.055(3) Uani 1 1 d . . .
H44A H 1.2357 0.2307 0.1777 0.066 Uiso 1 1 calc R . .
H44B H 1.3128 0.3422 0.2261 0.066 Uiso 1 1 calc R . .
C45 C 1.3296(11) 0.2063(8) 0.2620(6) 0.061(3) Uani 1 1 d . . .
H45A H 1.3549 0.2510 0.3077 0.073 Uiso 1 1 calc R . .
H45B H 1.2741 0.1396 0.2608 0.073 Uiso 1 1 calc R . .
C46 C 1.4454(12) 0.1704(11) 0.2351(7) 0.085(4) Uani 1 1 d . . .
H46A H 1.4221 0.1322 0.1888 0.128 Uiso 1 1 calc R . .
H46B H 1.4819 0.1204 0.2576 0.128 Uiso 1 1 calc R . .
H46C H 1.5060 0.2358 0.2417 0.128 Uiso 1 1 calc R . .
C47 C 0.4957(8) 0.5284(6) 0.1782(4) 0.032(2) Uani 1 1 d . . .
H47A H 0.4907 0.4471 0.1684 0.038 Uiso 1 1 calc R . .
H47B H 0.5723 0.5558 0.1655 0.038 Uiso 1 1 calc R . .
C48 C 0.3816(9) 0.5565(7) 0.1362(4) 0.037(2) Uani 1 1 d . . .
H48A H 0.3052 0.5357 0.1513 0.045 Uiso 1 1 calc R . .
H48B H 0.3906 0.6372 0.1421 0.045 Uiso 1 1 calc R . .
C49 C 0.3691(10) 0.4957(10) 0.0640(5) 0.060(3) Uani 1 1 d . . .
H49A H 0.3712 0.4160 0.0591 0.072 Uiso 1 1 calc R . .
H49B H 0.4416 0.5232 0.0481 0.072 Uiso 1 1 calc R . .
C50 C 0.2490(10) 0.5090(8) 0.0204(5) 0.055(3) Uani 1 1 d . . .
H50A H 0.1766 0.4834 0.0371 0.066 Uiso 1 1 calc R . .
H50B H 0.2481 0.5886 0.0245 0.066 Uiso 1 1 calc R . .
C51 C 0.2337(13) 0.4465(12) -0.0513(6) 0.087(4) Uani 1 1 d . . .
H51A H 0.3028 0.4757 -0.0688 0.104 Uiso 1 1 calc R . .
H51B H 0.2401 0.3676 -0.0554 0.104 Uiso 1 1 calc R . .
C52 C 0.1127(15) 0.4541(12) -0.0921(7) 0.108(6) Uani 1 1 d . . .
H52A H 0.0434 0.4311 -0.0732 0.162 Uiso 1 1 calc R . .
H52B H 0.1062 0.4056 -0.1361 0.162 Uiso 1 1 calc R . .
H52C H 0.1103 0.5306 -0.0934 0.162 Uiso 1 1 calc R . .
C53 C 0.8292(10) 0.7730(9) 0.4084(6) 0.066(3) Uani 1 1 d . . .
H53A H 0.7837 0.7497 0.3639 0.098 Uiso 1 1 calc R . .
H53B H 0.7908 0.7309 0.4338 0.098 Uiso 1 1 calc R . .
H53C H 0.9153 0.7593 0.4087 0.098 Uiso 1 1 calc R . .
C54 C 0.8262(10) 0.8919(9) 0.4370(6) 0.051(3) Uani 1 1 d . . .
H200 H 0.435(7) 0.648(6) 0.359(4) 0.02(2) Uiso 1 1 d . . .
H202 H 0.838(11) 1.246(3) 0.349(5) 0.09(4) Uiso 1 1 d D . .
H203 H 1.132(2) 1.243(10) 0.407(6) 0.09(4) Uiso 1 1 d D . .
H204 H 1.229(8) 1.033(7) 0.410(4) 0.03(3) Uiso 1 1 d . . .
H205 H 1.287(8) 0.901(7) 0.462(4) 0.01(3) Uiso 1 1 d . . .
H206 H 0.922(3) 0.424(5) 0.423(3) 0.011(18) Uiso 1 1 d D . .
H207 H 0.431(9) 0.495(8) 0.3971(19) 0.06(3) Uiso 1 1 d D . .
H209 H 0.684(9) 1.072(14) 0.338(8) 0.17(7) Uiso 1 1 d D . .
H16 H 0.629(8) 0.443(7) 0.465(4) 0.03(3) Uiso 1 1 d . . .
H208 H 0.416(8) 0.908(7) 0.422(4) 0.03(2) Uiso 1 1 d . . .
H210 H 1.195(8) 0.676(6) 0.524(4) 0.06(3) Uiso 1 1 d D . .
H211 H 1.138(7) 0.486(10) 0.441(7) 0.12(6) 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
Cs1 0.0287(3) 0.0171(2) 0.0435(4) 0.0077(2) 0.0091(2) 0.0064(2)
Cl1 0.0277(12) 0.0277(10) 0.0519(15) 0.0102(10) 0.0099(10) 0.0087(9)
O1 0.033(4) 0.017(3) 0.049(4) 0.009(3) 0.019(3) 0.004(3)
O2 0.037(4) 0.016(3) 0.045(4) 0.005(3) 0.023(3) 0.004(3)
O3 0.031(4) 0.013(3) 0.046(4) 0.004(3) 0.013(3) 0.003(2)
O4 0.027(3) 0.016(3) 0.055(4) 0.008(3) 0.011(3) 0.011(3)
O5 0.034(4) 0.011(3) 0.057(4) 0.000(3) 0.003(3) 0.003(3)
O6 0.029(4) 0.010(3) 0.051(4) 0.005(3) -0.004(3) 0.011(3)
O7 0.023(4) 0.013(3) 0.044(4) 0.005(3) 0.000(3) -0.003(3)
O8 0.030(3) 0.018(3) 0.035(4) 0.010(3) -0.001(3) 0.000(2)
O9 0.027(3) 0.016(3) 0.042(4) 0.016(3) 0.006(3) 0.002(2)
O10 0.017(3) 0.016(3) 0.045(4) 0.013(3) 0.000(3) 0.003(2)
O11 0.035(4) 0.019(3) 0.039(4) 0.010(3) 0.010(3) 0.004(3)
O12 0.022(3) 0.024(3) 0.042(4) 0.011(3) 0.007(3) 0.010(3)
N1 0.103(9) 0.055(6) 0.047(6) 0.004(5) 0.003(6) 0.025(6)
C1 0.021(5) 0.016(4) 0.035(5) 0.006(4) 0.001(4) 0.008(3)
C2 0.020(4) 0.018(4) 0.033(5) 0.008(4) 0.004(4) 0.007(3)
C3 0.024(5) 0.012(3) 0.039(5) 0.006(3) 0.012(4) 0.009(3)
C4 0.018(4) 0.015(4) 0.041(5) 0.006(4) 0.008(4) 0.007(3)
C5 0.013(4) 0.020(4) 0.028(5) 0.004(3) 0.001(3) 0.003(3)
C6 0.030(5) 0.015(4) 0.033(5) 0.005(3) 0.011(4) 0.015(4)
C7 0.027(5) 0.015(4) 0.034(5) 0.008(3) 0.008(4) 0.008(3)
C8 0.026(5) 0.012(3) 0.028(5) 0.006(3) 0.013(4) 0.008(3)
C9 0.030(5) 0.007(3) 0.040(5) 0.008(3) 0.016(4) 0.009(3)
C10 0.021(5) 0.009(3) 0.040(5) 0.002(3) 0.004(4) 0.006(3)
C11 0.025(5) 0.012(3) 0.029(5) 0.007(3) -0.003(4) 0.000(3)
C12 0.017(4) 0.012(3) 0.036(5) 0.010(3) 0.011(4) 0.013(3)
C13 0.034(5) 0.010(3) 0.031(5) 0.002(3) 0.012(4) 0.011(3)
C14 0.029(5) 0.013(4) 0.047(6) 0.012(4) 0.009(4) 0.007(3)
C15 0.020(4) 0.022(4) 0.029(5) 0.004(4) 0.009(4) 0.009(3)
C16 0.015(4) 0.011(3) 0.038(5) 0.001(3) 0.006(4) 0.004(3)
C17 0.018(4) 0.016(4) 0.037(5) 0.008(4) 0.009(4) 0.001(3)
C18 0.023(5) 0.007(3) 0.042(5) 0.010(3) 0.012(4) 0.008(3)
C19 0.018(4) 0.008(3) 0.044(6) 0.004(3) 0.008(4) 0.010(3)
C20 0.024(5) 0.018(4) 0.027(5) 0.005(3) 0.006(4) 0.010(3)
C21 0.025(5) 0.013(4) 0.043(6) 0.007(4) 0.007(4) 0.008(3)
C22 0.023(5) 0.010(3) 0.030(5) 0.001(3) 0.002(4) -0.004(3)
C23 0.033(5) 0.008(3) 0.032(5) 0.008(3) 0.004(4) 0.004(3)
C24 0.026(5) 0.013(3) 0.028(5) 0.006(3) 0.008(4) 0.003(3)
C25 0.033(5) 0.008(3) 0.028(5) 0.006(3) 0.007(4) 0.009(3)
C26 0.021(5) 0.016(4) 0.035(5) 0.006(3) 0.006(4) 0.012(3)
C27 0.037(5) 0.011(3) 0.026(5) 0.002(3) 0.004(4) 0.006(4)
C28 0.027(5) 0.013(3) 0.037(5) 0.005(3) 0.008(4) 0.012(3)
C29 0.042(6) 0.020(4) 0.039(6) 0.008(4) 0.013(4) 0.011(4)
C30 0.040(6) 0.043(5) 0.040(6) 0.014(5) 0.006(5) 0.009(5)
C31 0.042(6) 0.048(6) 0.046(6) 0.013(5) 0.010(5) 0.018(5)
C32 0.061(7) 0.054(6) 0.039(6) 0.014(5) 0.001(5) 0.008(5)
C33 0.064(8) 0.084(9) 0.042(7) 0.009(6) 0.003(6) 0.006(7)
C34 0.077(10) 0.118(12) 0.052(8) 0.029(8) -0.007(7) -0.007(9)
C35 0.033(5) 0.026(4) 0.046(6) 0.011(4) 0.013(4) 0.008(4)
C36 0.042(6) 0.050(6) 0.053(7) 0.021(5) 0.015(5) 0.003(5)
C37 0.052(7) 0.061(7) 0.063(8) 0.027(6) 0.027(6) 0.013(6)
C38 0.070(8) 0.057(7) 0.061(8) 0.024(6) 0.012(6) 0.015(6)
C39 0.133(14) 0.102(11) 0.050(9) 0.022(8) 0.008(9) 0.047(10)
C40 0.135(16) 0.152(17) 0.078(12) 0.048(12) -0.017(11) 0.019(13)
C41 0.035(6) 0.030(5) 0.052(7) 0.009(4) 0.010(5) 0.007(4)
C42 0.053(7) 0.035(5) 0.050(7) 0.000(5) 0.010(5) 0.016(5)
C43 0.044(6) 0.042(6) 0.058(7) 0.018(5) 0.014(5) 0.008(5)
C44 0.063(8) 0.048(6) 0.057(7) 0.020(6) 0.004(6) 0.013(6)
C45 0.078(9) 0.035(5) 0.075(9) 0.021(6) 0.018(7) 0.015(6)
C46 0.085(10) 0.080(9) 0.101(11) 0.025(8) 0.021(8) 0.066(8)
C47 0.034(5) 0.020(4) 0.039(6) 0.008(4) 0.000(4) 0.009(4)
C48 0.040(6) 0.030(5) 0.036(6) 0.004(4) -0.003(4) 0.010(4)
C49 0.050(7) 0.082(8) 0.041(7) 0.004(6) 0.005(5) 0.023(6)
C50 0.071(8) 0.047(6) 0.039(6) 0.009(5) -0.012(6) 0.008(6)
C51 0.111(12) 0.090(10) 0.042(8) 0.013(7) -0.021(7) 0.002(9)
C52 0.146(15) 0.096(11) 0.064(10) 0.029(9) -0.034(10) -0.009(10)
C53 0.041(7) 0.055(7) 0.084(9) -0.012(6) 0.010(6) 0.016(6)
C54 0.038(6) 0.053(7) 0.064(8) 0.015(6) 0.011(5) 0.016(5)

_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
Cs1 O11 3.084(5) 2_666 ?
Cs1 O3 3.132(6) 2_676 ?
Cs1 O2 3.144(5) 2_676 ?
Cs1 O8 3.245(6) 1_455 ?
Cs1 O6 3.258(6) 2_776 ?
Cs1 O1 3.392(6) . ?
Cs1 Cl1 3.512(3) . ?
Cs1 O2 3.567(6) . ?
Cs1 O7 3.756(7) 1_455 ?
Cs1 Cs1 5.687(3) 2_676 ?
O1 C2 1.424(9) . ?
O2 C3 1.416(9) . ?
O2 Cs1 3.144(5) 2_676 ?
O3 C4 1.409(9) . ?
O3 Cs1 3.132(6) 2_676 ?
O4 C9 1.405(9) . ?
O5 C10 1.416(9) . ?
O6 C11 1.399(9) . ?
O6 Cs1 3.258(6) 2_776 ?
O7 C16 1.407(9) . ?
O7 Cs1 3.756(7) 1_655 ?
O8 C17 1.375(10) . ?
O8 Cs1 3.245(6) 1_655 ?
O9 C18 1.433(9) . ?
O10 C23 1.408(9) . ?
O11 C24 1.415(9) . ?
O11 Cs1 3.085(5) 2_666 ?
O12 C25 1.403(9) . ?
N1 C54 1.133(13) . ?
C1 C2 1.400(11) . ?
C1 C6 1.415(11) . ?
C1 C28 1.580(10) . ?
C2 C3 1.406(10) . ?
C3 C4 1.427(10) . ?
C4 C5 1.426(11) . ?
C5 C6 1.431(10) . ?
C5 C7 1.561(10) . ?
C7 C29 1.551(11) . ?
C7 C8 1.552(11) . ?
C8 C13 1.424(11) . ?
C8 C9 1.432(10) . ?
C9 C10 1.404(11) . ?
C10 C11 1.425(11) . ?
C11 C12 1.444(10) . ?
C12 C13 1.391(11) . ?
C12 C14 1.574(11) . ?
C14 C35 1.555(12) . ?
C14 C15 1.564(10) . ?
C15 C16 1.404(11) . ?
C15 C20 1.417(10) . ?
C16 C17 1.424(10) . ?
C17 C18 1.432(10) . ?
C18 C19 1.413(11) . ?
C19 C20 1.428(10) . ?
C19 C21 1.557(10) . ?
C21 C41 1.513(12) . ?
C21 C22 1.563(11) . ?
C22 C27 1.436(11) . ?
C22 C23 1.437(11) . ?
C23 C24 1.425(11) . ?
C24 C25 1.402(11) . ?
C25 C26 1.433(11) . ?
C26 C27 1.413(11) . ?
C26 C28 1.549(11) . ?
C28 C47 1.544(11) . ?
C29 C30 1.565(12) . ?
C30 C31 1.511(13) . ?
C31 C32 1.555(14) . ?
C32 C33 1.523(14) . ?
C33 C34 1.542(15) . ?
C35 C36 1.559(11) . ?
C36 C37 1.536(14) . ?
C37 C38 1.569(15) . ?
C38 C39 1.535(16) . ?
C39 C40 1.540(19) . ?
C41 C42 1.577(13) . ?
C42 C43 1.511(13) . ?
C43 C44 1.572(14) . ?
C44 C45 1.549(14) . ?
C45 C46 1.541(16) . ?
C47 C48 1.570(12) . ?
C48 C49 1.538(13) . ?
C49 C50 1.562(14) . ?
C50 C51 1.530(15) . ?
C51 C52 1.516(18) . ?
C53 C54 1.474(15) . ?

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
O11 Cs1 O3 86.40(15) 2_666 2_676 ?
O11 Cs1 O2 136.99(16) 2_666 2_676 ?
O3 Cs1 O2 50.61(14) 2_676 2_676 ?
O11 Cs1 O8 60.62(15) 2_666 1_455 ?
O3 Cs1 O8 71.58(15) 2_676 1_455 ?
O2 Cs1 O8 100.14(15) 2_676 1_455 ?
O11 Cs1 O6 120.07(17) 2_666 2_776 ?
O3 Cs1 O6 91.16(16) 2_676 2_776 ?
O2 Cs1 O6 67.25(15) 2_676 2_776 ?
O8 Cs1 O6 162.74(15) 1_455 2_776 ?
O11 Cs1 O1 101.04(16) 2_666 . ?
O3 Cs1 O1 132.50(16) 2_676 . ?
O2 Cs1 O1 108.90(15) 2_676 . ?
O8 Cs1 O1 71.92(14) 1_455 . ?
O6 Cs1 O1 122.42(16) 2_776 . ?
O11 Cs1 Cl1 63.23(12) 2_666 . ?
O3 Cs1 Cl1 126.54(12) 2_676 . ?
O2 Cs1 Cl1 138.25(13) 2_676 . ?
O8 Cs1 Cl1 118.85(10) 1_455 . ?
O6 Cs1 Cl1 71.39(11) 2_776 . ?
O1 Cs1 Cl1 97.54(11) . . ?
O11 Cs1 O2 142.74(16) 2_666 . ?
O3 Cs1 O2 104.73(14) 2_676 . ?
O2 Cs1 O2 64.27(17) 2_676 . ?
O8 Cs1 O2 88.85(14) 1_455 . ?
O6 Cs1 O2 95.54(16) 2_776 . ?
O1 Cs1 O2 45.58(13) . . ?
Cl1 Cs1 O2 126.44(10) . . ?
O11 Cs1 O7 105.11(15) 2_666 1_455 ?
O3 Cs1 O7 80.31(16) 2_676 1_455 ?
O2 Cs1 O7 72.37(15) 2_676 1_455 ?
O8 Cs1 O7 45.17(13) 1_455 1_455 ?
O6 Cs1 O7 133.41(14) 2_776 1_455 ?
O1 Cs1 O7 52.34(15) . 1_455 ?
Cl1 Cs1 O7 146.86(11) . 1_455 ?
O2 Cs1 O7 44.80(14) . 1_455 ?
O11 Cs1 Cs1 154.61(12) 2_666 2_676 ?
O3 Cs1 Cs1 78.96(10) 2_676 2_676 ?
O2 Cs1 Cs1 34.40(11) 2_676 2_676 ?
O8 Cs1 Cs1 94.86(9) 1_455 2_676 ?
O6 Cs1 Cs1 81.18(11) 2_776 2_676 ?
O1 Cs1 Cs1 74.94(10) . 2_676 ?
Cl1 Cs1 Cs1 141.72(4) . 2_676 ?
O2 Cs1 Cs1 29.87(9) . 2_676 ?
O7 Cs1 Cs1 52.23(8) 1_455 2_676 ?
C2 O1 Cs1 120.8(4) . . ?
C3 O2 Cs1 126.1(4) . 2_676 ?
C3 O2 Cs1 112.7(4) . . ?
Cs1 O2 Cs1 115.73(17) 2_676 . ?
C4 O3 Cs1 128.6(4) . 2_676 ?
C11 O6 Cs1 165.7(5) . 2_776 ?
C16 O7 Cs1 103.7(4) . 1_655 ?
C17 O8 Cs1 119.3(4) . 1_655 ?
C24 O11 Cs1 143.9(5) . 2_666 ?
C2 C1 C6 117.9(7) . . ?
C2 C1 C28 120.6(7) . . ?
C6 C1 C28 121.4(7) . . ?
C1 C2 C3 121.2(7) . . ?
C1 C2 O1 126.0(6) . . ?
C3 C2 O1 112.7(7) . . ?
C2 C3 O2 121.6(7) . . ?
C2 C3 C4 120.5(7) . . ?
O2 C3 C4 117.8(6) . . ?
O3 C4 C5 125.1(7) . . ?
O3 C4 C3 115.0(7) . . ?
C5 C4 C3 119.9(6) . . ?
C4 C5 C6 117.3(7) . . ?
C4 C5 C7 119.8(6) . . ?
C6 C5 C7 122.9(7) . . ?
C1 C6 C5 123.1(7) . . ?
C29 C7 C8 112.6(7) . . ?
C29 C7 C5 115.6(6) . . ?
C8 C7 C5 109.7(6) . . ?
C13 C8 C9 117.0(7) . . ?
C13 C8 C7 122.6(6) . . ?
C9 C8 C7 120.4(7) . . ?
C10 C9 O4 120.3(6) . . ?
C10 C9 C8 120.8(7) . . ?
O4 C9 C8 118.9(7) . . ?
C9 C10 O5 116.0(7) . . ?
C9 C10 C11 120.9(7) . . ?
O5 C10 C11 123.1(7) . . ?
O6 C11 C10 116.8(6) . . ?
O6 C11 C12 124.0(7) . . ?
C10 C11 C12 119.2(7) . . ?
C13 C12 C11 118.3(7) . . ?
C13 C12 C14 121.8(7) . . ?
C11 C12 C14 119.9(7) . . ?
C12 C13 C8 123.8(7) . . ?
C35 C14 C15 115.2(6) . . ?
C35 C14 C12 110.9(7) . . ?
C15 C14 C12 110.9(6) . . ?
C16 C15 C20 118.0(7) . . ?
C16 C15 C14 119.4(7) . . ?
C20 C15 C14 122.4(7) . . ?
C15 C16 O7 120.3(7) . . ?
C15 C16 C17 122.1(7) . . ?
O7 C16 C17 117.6(7) . . ?
O8 C17 C16 118.4(6) . . ?
O8 C17 C18 123.5(7) . . ?
C16 C17 C18 118.0(7) . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 O9 121.4(6) . . ?
C17 C18 O9 116.8(7) . . ?
C18 C19 C20 117.5(6) . . ?
C18 C19 C21 120.3(7) . . ?
C20 C19 C21 122.2(7) . . ?
C15 C20 C19 122.5(7) . . ?
C41 C21 C19 116.2(7) . . ?
C41 C21 C22 113.4(7) . . ?
C19 C21 C22 109.8(6) . . ?
C27 C22 C23 116.5(7) . . ?
C27 C22 C21 121.9(7) . . ?
C23 C22 C21 121.5(7) . . ?
O10 C23 C24 117.2(6) . . ?
O10 C23 C22 122.1(7) . . ?
C24 C23 C22 120.6(7) . . ?
C25 C24 O11 118.4(7) . . ?
C25 C24 C23 121.0(7) . . ?
O11 C24 C23 120.6(7) . . ?
C24 C25 O12 120.5(7) . . ?
C24 C25 C26 120.5(7) . . ?
O12 C25 C26 119.0(7) . . ?
C27 C26 C25 117.8(7) . . ?
C27 C26 C28 121.9(7) . . ?
C25 C26 C28 120.4(7) . . ?
C26 C27 C22 123.6(7) . . ?
C47 C28 C26 112.6(6) . . ?
C47 C28 C1 115.5(6) . . ?
C26 C28 C1 110.5(6) . . ?
C7 C29 C30 115.4(7) . . ?
C31 C30 C29 115.2(8) . . ?
C30 C31 C32 116.0(8) . . ?
C33 C32 C31 114.9(9) . . ?
C32 C33 C34 113.7(10) . . ?
C14 C35 C36 112.2(7) . . ?
C37 C36 C35 114.5(8) . . ?
C36 C37 C38 114.4(9) . . ?
C39 C38 C37 113.6(10) . . ?
C38 C39 C40 112.9(12) . . ?
C21 C41 C42 115.6(8) . . ?
C43 C42 C41 115.2(8) . . ?
C42 C43 C44 114.5(8) . . ?
C45 C44 C43 114.3(9) . . ?
C46 C45 C44 112.7(10) . . ?
C28 C47 C48 114.0(7) . . ?
C49 C48 C47 112.1(8) . . ?
C48 C49 C50 114.7(9) . . ?
C51 C50 C49 115.3(10) . . ?
C52 C51 C50 114.6(13) . . ?
N1 C54 C53 179.2(13) . . ?

_diffrn_measured_fraction_theta_max 0.823
_diffrn_reflns_theta_full        27.16
_diffrn_measured_fraction_theta_full 0.823
_refine_diff_density_max         1.203
_refine_diff_density_min         -2.493
_refine_diff_density_rms         0.142

#==END