# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Fabrizia Grepioni'
_publ_contact_author_email       FABRIZIA.GREPIONI@UNIBO.IT

_publ_section_title              
;
Novel caesium 18-crown[6] complexes
with aromatic polycarboxylate anions:
Preparation, solid-state characterization and thermal behaviour
;
loop_
_publ_author_name
'Fabrizia Grepioni'
'Dario Braga'
"Simone d'Agostino"
'Marco Polito'
'Katia Rubini'

# Attachment '1-REV.CIF'

data_1-rev
_database_code_depnum_ccdc_archive 'CCDC 727118'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H29 Cs O12'
_chemical_formula_weight         606.35

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'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   8.3466(2)
_cell_length_b                   15.8125(3)
_cell_length_c                   18.7686(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2477.09(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(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          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83259
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            10833
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         29.22
_reflns_number_total             5315
_reflns_number_gt                4100
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0268P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(14)
_refine_ls_number_reflns         5315
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_restrained_S_all      0.842
_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
Cs1 Cs 0.59193(3) 0.317984(15) 0.894217(13) 0.03480(7) Uani 1 1 d . . .
C1 C 0.4225(7) 0.0926(3) 0.8418(4) 0.0807(18) Uani 1 1 d . . .
H1A H 0.3088 0.0856 0.8506 0.097 Uiso 1 1 calc R . .
H1B H 0.4686 0.0371 0.8334 0.097 Uiso 1 1 calc R . .
C2 C 0.4476(7) 0.1473(4) 0.7786(3) 0.082(2) Uani 1 1 d . . .
H2A H 0.5612 0.1584 0.7730 0.099 Uiso 1 1 calc R . .
H2B H 0.4106 0.1180 0.7363 0.099 Uiso 1 1 calc R . .
O1 O 0.3653(4) 0.2241(3) 0.78523(18) 0.0662(11) Uani 1 1 d . . .
C3 C 0.3783(7) 0.2770(4) 0.7236(3) 0.084(2) Uani 1 1 d . . .
H3A H 0.3347 0.2480 0.6825 0.101 Uiso 1 1 calc R . .
H3B H 0.4901 0.2895 0.7143 0.101 Uiso 1 1 calc R . .
C4 C 0.2881(7) 0.3576(4) 0.7360(3) 0.090(2) Uani 1 1 d . . .
H4A H 0.2828 0.3897 0.6921 0.108 Uiso 1 1 calc R . .
H4B H 0.1795 0.3448 0.7509 0.108 Uiso 1 1 calc R . .
O2 O 0.3641(4) 0.4053(2) 0.78832(19) 0.0651(10) Uani 1 1 d . . .
C5 C 0.2787(6) 0.4794(3) 0.8074(3) 0.0727(17) Uani 1 1 d . . .
H5A H 0.1735 0.4640 0.8252 0.087 Uiso 1 1 calc R . .
H5B H 0.2643 0.5147 0.7657 0.087 Uiso 1 1 calc R . .
C6 C 0.3659(7) 0.5269(3) 0.8626(3) 0.0786(19) Uani 1 1 d . . .
H6A H 0.4770 0.5338 0.8485 0.094 Uiso 1 1 calc R . .
H6B H 0.3190 0.5827 0.8681 0.094 Uiso 1 1 calc R . .
O3 O 0.3574(4) 0.48251(19) 0.92770(19) 0.0576(10) Uani 1 1 d . . .
C7 C 0.4422(7) 0.5256(3) 0.9831(3) 0.0762(19) Uani 1 1 d . . .
H7A H 0.3987 0.5820 0.9893 0.091 Uiso 1 1 calc R . .
H7B H 0.5545 0.5307 0.9705 0.091 Uiso 1 1 calc R . .
C8 C 0.4262(7) 0.4777(3) 1.0496(3) 0.0773(17) Uani 1 1 d . . .
H8A H 0.4782 0.5078 1.0882 0.093 Uiso 1 1 calc R . .
H8B H 0.3138 0.4709 1.0615 0.093 Uiso 1 1 calc R . .
O4 O 0.4979(4) 0.3980(2) 1.04035(18) 0.0572(9) Uani 1 1 d . . .
C9 C 0.4776(6) 0.3461(4) 1.1012(3) 0.0706(16) Uani 1 1 d . . .
H9A H 0.3643 0.3379 1.1104 0.085 Uiso 1 1 calc R . .
H9B H 0.5248 0.3734 1.1424 0.085 Uiso 1 1 calc R . .
C10 C 0.5558(6) 0.2629(4) 1.0892(2) 0.0701(16) Uani 1 1 d . . .
H10A H 0.6661 0.2715 1.0747 0.084 Uiso 1 1 calc R . .
H10B H 0.5561 0.2308 1.1333 0.084 Uiso 1 1 calc R . .
O5 O 0.4737(3) 0.2170(2) 1.03616(18) 0.0511(9) Uani 1 1 d . . .
C11 C 0.5420(6) 0.1351(3) 1.0252(3) 0.0717(18) Uani 1 1 d . . .
H11A H 0.5325 0.1021 1.0686 0.086 Uiso 1 1 calc R . .
H11B H 0.6550 0.1408 1.0141 0.086 Uiso 1 1 calc R . .
C12 C 0.4605(6) 0.0903(3) 0.9664(4) 0.0732(19) Uani 1 1 d . . .
H12A H 0.4960 0.0319 0.9646 0.088 Uiso 1 1 calc R . .
H12B H 0.3456 0.0908 0.9740 0.088 Uiso 1 1 calc R . .
O6 O 0.4975(4) 0.13102(18) 0.9023(2) 0.0623(9) Uani 1 1 d . . .
C13 C 0.9487(3) 0.22451(12) 0.66225(11) 0.0260(9) Uani 1 1 d G . .
C14 C 0.9964(3) 0.15044(13) 0.69602(8) 0.0267(8) Uani 1 1 d G . .
H14 H 0.9714 0.1417 0.7438 0.032 Uiso 1 1 calc R . .
C15 C 1.0814(3) 0.08940(10) 0.65846(10) 0.0233(7) Uani 1 1 d G . .
C16 C 1.1187(3) 0.10242(12) 0.58712(10) 0.0279(9) Uani 1 1 d G . .
H16 H 1.1756 0.0616 0.5620 0.034 Uiso 1 1 calc R . .
C17 C 1.0710(3) 0.17649(13) 0.55335(8) 0.0286(8) Uani 1 1 d G . .
C18 C 0.9860(3) 0.23754(11) 0.59091(10) 0.0280(9) Uani 1 1 d G . .
H18 H 0.9541 0.2871 0.5683 0.034 Uiso 1 1 calc R . .
C19 C 0.8572(4) 0.2894(2) 0.7057(2) 0.0289(9) Uani 1 1 d . . .
O7 O 0.8206(4) 0.27207(18) 0.76683(15) 0.0523(9) Uani 1 1 d . . .
O8 O 0.8259(3) 0.36046(15) 0.67485(14) 0.0337(6) Uani 1 1 d . . .
C20 C 1.1419(4) 0.0100(2) 0.6922(2) 0.0323(10) Uani 1 1 d . . .
O9 O 1.1060(4) 0.00027(15) 0.75920(13) 0.0358(6) Uani 1 1 d . . .
H9 H 1.139(5) -0.043(2) 0.777(2) 0.043 Uiso 1 1 d . . .
O10 O 1.2175(4) -0.04050(19) 0.65831(17) 0.0696(11) Uani 1 1 d . . .
C21 C 1.1097(5) 0.1904(2) 0.47649(18) 0.0360(9) Uani 1 1 d . . .
O11 O 1.1831(4) 0.12436(17) 0.44773(15) 0.0451(8) Uani 1 1 d . . .
H11 H 1.219(5) 0.134(2) 0.405(2) 0.054 Uiso 1 1 d . . .
O12 O 1.0813(5) 0.25489(18) 0.44487(15) 0.0643(9) Uani 1 1 d . . .


_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 2.917(3) 4_756 ?
Cs1 O6 3.063(3) . ?
Cs1 O2 3.078(3) . ?
Cs1 O4 3.121(3) . ?
Cs1 O7 3.145(3) . ?
Cs1 O1 3.157(3) . ?
Cs1 O5 3.259(3) . ?
Cs1 O3 3.316(3) . ?
Cs1 O5 3.488(3) 3_557 ?
Cs1 C2 3.667(5) . ?
Cs1 C3 3.721(5) . ?
Cs1 C10 3.774(5) . ?
C1 O6 1.432(7) . ?
C1 C2 1.483(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O1 1.401(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O1 C3 1.432(6) . ?
C3 C4 1.497(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.391(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O2 C5 1.417(6) . ?
C5 C6 1.472(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.412(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O3 C7 1.430(6) . ?
C7 C8 1.465(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O4 1.405(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O4 C9 1.416(6) . ?
C9 C10 1.486(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O5 1.410(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O5 C11 1.431(5) . ?
O5 Cs1 3.488(3) 3_457 ?
C11 C12 1.478(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O6 1.398(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C13 C19 1.517(4) . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.494(4) . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C21 1.495(4) . ?
C18 H18 0.9300 . ?
C19 O7 1.218(4) . ?
C19 O8 1.291(4) . ?
C20 O10 1.200(4) . ?
C20 O9 1.302(4) . ?
O9 H9 0.81(4) . ?
O10 Cs1 2.917(3) 4_746 ?
C21 O12 1.204(4) . ?
C21 O11 1.325(4) . ?
O11 H11 0.88(4) . ?

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 153.82(9) 4_756 . ?
O10 Cs1 O2 76.97(10) 4_756 . ?
O6 Cs1 O2 107.81(10) . . ?
O10 Cs1 O4 97.08(8) 4_756 . ?
O6 Cs1 O4 106.43(10) . . ?
O2 Cs1 O4 103.32(10) . . ?
O10 Cs1 O7 65.74(8) 4_756 . ?
O6 Cs1 O7 88.35(9) . . ?
O2 Cs1 O7 89.29(8) . . ?
O4 Cs1 O7 156.14(8) . . ?
O10 Cs1 O1 117.94(9) 4_756 . ?
O6 Cs1 O1 54.83(11) . . ?
O2 Cs1 O1 54.72(9) . . ?
O4 Cs1 O1 127.55(8) . . ?
O7 Cs1 O1 76.26(8) . . ?
O10 Cs1 O5 144.81(9) 4_756 . ?
O6 Cs1 O5 53.75(10) . . ?
O2 Cs1 O5 124.10(8) . . ?
O4 Cs1 O5 53.42(8) . . ?
O7 Cs1 O5 133.81(8) . . ?
O1 Cs1 O5 96.77(9) . . ?
O10 Cs1 O3 77.53(9) 4_756 . ?
O6 Cs1 O3 126.57(8) . . ?
O2 Cs1 O3 53.54(9) . . ?
O4 Cs1 O3 50.72(9) . . ?
O7 Cs1 O3 133.13(8) . . ?
O1 Cs1 O3 97.94(9) . . ?
O5 Cs1 O3 92.91(8) . . ?
O10 Cs1 O5 75.53(9) 4_756 3_557 ?
O6 Cs1 O5 93.64(8) . 3_557 ?
O2 Cs1 O5 151.34(8) . 3_557 ?
O4 Cs1 O5 87.98(9) . 3_557 ?
O7 Cs1 O5 72.16(8) . 3_557 ?
O1 Cs1 O5 135.68(9) . 3_557 ?
O5 Cs1 O5 83.84(4) . 3_557 ?
O3 Cs1 O5 126.35(8) . 3_557 ?
O10 Cs1 C2 122.95(11) 4_756 . ?
O6 Cs1 C2 40.04(13) . . ?
O2 Cs1 C2 75.24(13) . . ?
O4 Cs1 C2 137.38(11) . . ?
O7 Cs1 C2 65.14(11) . . ?
O1 Cs1 C2 22.11(11) . . ?
O5 Cs1 C2 91.35(12) . . ?
O3 Cs1 C2 119.73(12) . . ?
O5 Cs1 C2 113.89(11) 3_557 . ?
O10 Cs1 C3 95.97(12) 4_756 . ?
O6 Cs1 C3 75.61(13) . . ?
O2 Cs1 C3 39.32(12) . . ?
O4 Cs1 C3 134.92(11) . . ?
O7 Cs1 C3 66.21(11) . . ?
O1 Cs1 C3 22.13(11) . . ?
O5 Cs1 C3 118.22(11) . . ?
O3 Cs1 C3 90.96(12) . . ?
O5 Cs1 C3 137.09(11) 3_557 . ?
C2 Cs1 C3 37.39(14) . . ?
O10 Cs1 C10 123.26(11) 4_756 . ?
O6 Cs1 C10 73.05(12) . . ?
O2 Cs1 C10 132.88(10) . . ?
O4 Cs1 C10 38.85(11) . . ?
O7 Cs1 C10 137.10(10) . . ?
O1 Cs1 C10 118.16(11) . . ?
O5 Cs1 C10 21.57(9) . . ?
O3 Cs1 C10 87.15(11) . . ?
O5 Cs1 C10 70.92(9) 3_557 . ?
C2 Cs1 C10 112.18(14) . . ?
C3 Cs1 C10 139.09(12) . . ?
O6 C1 C2 109.0(4) . . ?
O6 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
O6 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O1 C2 C1 111.5(5) . . ?
O1 C2 Cs1 58.0(2) . . ?
C1 C2 Cs1 90.1(3) . . ?
O1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
Cs1 C2 H2A 67.0 . . ?
O1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
Cs1 C2 H2B 160.2 . . ?
H2A C2 H2B 108.0 . . ?
C2 O1 C3 113.5(4) . . ?
C2 O1 Cs1 99.9(3) . . ?
C3 O1 Cs1 101.7(3) . . ?
O1 C3 C4 109.5(4) . . ?
O1 C3 Cs1 56.2(2) . . ?
C4 C3 Cs1 87.7(3) . . ?
O1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
Cs1 C3 H3A 161.4 . . ?
O1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
Cs1 C3 H3B 70.1 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 C3 110.0(5) . . ?
O2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 O2 C5 113.4(4) . . ?
C4 O2 Cs1 119.6(3) . . ?
C5 O2 Cs1 121.2(3) . . ?
O2 C5 C6 110.5(4) . . ?
O2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
O3 C6 C5 109.3(4) . . ?
O3 C6 Cs1 57.6(2) . . ?
C5 C6 Cs1 85.0(3) . . ?
O3 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
Cs1 C6 H6A 70.7 . . ?
O3 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
Cs1 C6 H6B 163.9 . . ?
H6A C6 H6B 108.3 . . ?
C6 O3 C7 111.6(4) . . ?
C6 O3 Cs1 101.3(3) . . ?
C7 O3 Cs1 102.7(3) . . ?
O3 C7 C8 109.1(4) . . ?
O3 C7 Cs1 56.3(2) . . ?
C8 C7 Cs1 87.6(3) . . ?
O3 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
Cs1 C7 H7A 161.4 . . ?
O3 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
Cs1 C7 H7B 69.8 . . ?
H7A C7 H7B 108.3 . . ?
O4 C8 C7 108.7(4) . . ?
O4 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O4 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
C8 O4 C9 111.7(4) . . ?
C8 O4 Cs1 125.4(3) . . ?
C9 O4 Cs1 120.2(3) . . ?
O4 C9 C10 109.8(4) . . ?
O4 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
O4 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O5 C10 C9 110.4(4) . . ?
O5 C10 Cs1 58.2(2) . . ?
C9 C10 Cs1 88.7(3) . . ?
O5 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
Cs1 C10 H10A 67.6 . . ?
O5 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
Cs1 C10 H10B 161.3 . . ?
H10A C10 H10B 108.1 . . ?
C10 O5 C11 112.0(4) . . ?
C10 O5 Cs1 100.3(2) . . ?
C11 O5 Cs1 101.9(3) . . ?
C10 O5 Cs1 105.1(3) . 3_457 ?
C11 O5 Cs1 105.9(2) . 3_457 ?
Cs1 O5 Cs1 131.34(9) . 3_457 ?
O5 C11 C12 111.0(4) . . ?
O5 C11 Cs1 56.6(2) . . ?
C12 C11 Cs1 86.1(3) . . ?
O5 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
Cs1 C11 H11A 163.0 . . ?
O5 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
Cs1 C11 H11B 71.6 . . ?
H11A C11 H11B 108.0 . . ?
O6 C12 C11 108.7(4) . . ?
O6 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O6 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
C12 O6 C1 112.9(4) . . ?
C12 O6 Cs1 123.0(3) . . ?
C1 O6 Cs1 118.9(3) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C19 118.0(2) . . ?
C18 C13 C19 122.0(2) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C20 117.2(2) . . ?
C14 C15 C20 122.8(2) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C21 119.9(2) . . ?
C16 C17 C21 120.1(2) . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
O7 C19 O8 124.6(3) . . ?
O7 C19 C13 118.7(3) . . ?
O8 C19 C13 116.7(3) . . ?
C19 O7 Cs1 144.7(3) . . ?
O10 C20 O9 123.6(4) . . ?
O10 C20 C15 120.9(3) . . ?
O9 C20 C15 115.5(3) . . ?
C20 O9 H9 115(3) . . ?
C20 O10 Cs1 167.5(3) . 4_746 ?
O12 C21 O11 123.9(3) . . ?
O12 C21 C17 123.9(3) . . ?
O11 C21 C17 112.2(3) . . ?
C21 O11 H11 114(3) . . ?

_diffrn_measured_fraction_theta_max 0.874
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.074

# Attachment '2.CIF'

data_2
_database_code_depnum_ccdc_archive 'CCDC 727119'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H29 Cs O10'
_chemical_formula_weight         562.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   8.2125(3)
_cell_length_b                   15.2641(4)
_cell_length_c                   18.9603(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2376.80(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4597
_cell_measurement_theta_min      2.5287
_cell_measurement_theta_max      29.0630
_exptl_absorpt_correction_T_min  0.85936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    1.608

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            7661
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4063
_reflns_number_gt                3453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0160P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00321(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(14)
_refine_ls_number_reflns         4063
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0412
_refine_ls_wR_factor_gt          0.0400
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.892
_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 0.39649(3) 0.660273(12) 0.098290(11) 0.03976(8) Uani 1 1 d . . .
C1 C 0.5630(6) 0.8948(2) 0.1633(3) 0.0791(17) Uani 1 1 d . . .
H1A H 0.5173 0.9520 0.1736 0.095 Uiso 1 1 calc R . .
H1B H 0.6790 0.9017 0.1556 0.095 Uiso 1 1 calc R . .
C2 C 0.5344(6) 0.8348(3) 0.2240(2) 0.0801(15) Uani 1 1 d . . .
H2A H 0.5703 0.8624 0.2674 0.096 Uiso 1 1 calc R . .
H2B H 0.4191 0.8221 0.2282 0.096 Uiso 1 1 calc R . .
O1 O 0.6213(4) 0.75668(18) 0.21312(14) 0.0624(8) Uani 1 1 d . . .
C3 C 0.6154(7) 0.6998(3) 0.2723(2) 0.0780(15) Uani 1 1 d . . .
H3A H 0.5034 0.6837 0.2821 0.094 Uiso 1 1 calc R . .
H3B H 0.6589 0.7294 0.3135 0.094 Uiso 1 1 calc R . .
C4 C 0.7124(6) 0.6203(3) 0.2573(2) 0.0745(15) Uani 1 1 d . . .
H4A H 0.8202 0.6367 0.2412 0.089 Uiso 1 1 calc R . .
H4B H 0.7239 0.5856 0.2999 0.089 Uiso 1 1 calc R . .
O2 O 0.6318(4) 0.57027(17) 0.20431(14) 0.0594(8) Uani 1 1 d . . .
C5 C 0.7248(5) 0.4967(3) 0.1816(2) 0.0665(13) Uani 1 1 d . . .
H5A H 0.7429 0.4573 0.2210 0.080 Uiso 1 1 calc R . .
H5B H 0.8299 0.5161 0.1643 0.080 Uiso 1 1 calc R . .
C6 C 0.6354(6) 0.4502(2) 0.1246(2) 0.0618(13) Uani 1 1 d . . .
H6A H 0.6827 0.3927 0.1173 0.074 Uiso 1 1 calc R . .
H6B H 0.5223 0.4427 0.1380 0.074 Uiso 1 1 calc R . .
O3 O 0.6451(3) 0.49993(13) 0.06133(13) 0.0513(8) Uani 1 1 d . . .
C7 C 0.5606(6) 0.4580(2) 0.0062(2) 0.0637(13) Uani 1 1 d . . .
H7A H 0.4464 0.4520 0.0185 0.076 Uiso 1 1 calc R . .
H7B H 0.6051 0.3999 -0.0015 0.076 Uiso 1 1 calc R . .
C8 C 0.5779(6) 0.5121(2) -0.05949(19) 0.0626(12) Uani 1 1 d . . .
H8A H 0.6922 0.5212 -0.0700 0.075 Uiso 1 1 calc R . .
H8B H 0.5285 0.4819 -0.0991 0.075 Uiso 1 1 calc R . .
O4 O 0.5000(3) 0.59396(16) -0.04899(13) 0.0532(8) Uani 1 1 d . . .
C9 C 0.5217(5) 0.6521(3) -0.1067(2) 0.0652(11) Uani 1 1 d . . .
H9A H 0.4770 0.6264 -0.1492 0.078 Uiso 1 1 calc R . .
H9B H 0.6369 0.6627 -0.1142 0.078 Uiso 1 1 calc R . .
C10 C 0.4378(5) 0.7359(3) -0.0911(2) 0.0682(13) Uani 1 1 d . . .
H10A H 0.4370 0.7725 -0.1329 0.082 Uiso 1 1 calc R . .
H10B H 0.3258 0.7244 -0.0777 0.082 Uiso 1 1 calc R . .
O5 O 0.5188(3) 0.78027(16) -0.03541(14) 0.0535(8) Uani 1 1 d . . .
C11 C 0.4474(6) 0.8636(2) -0.0231(3) 0.0775(16) Uani 1 1 d . . .
H11A H 0.3319 0.8567 -0.0139 0.093 Uiso 1 1 calc R . .
H11B H 0.4600 0.9001 -0.0646 0.093 Uiso 1 1 calc R . .
C12 C 0.5285(6) 0.9070(2) 0.0393(3) 0.0740(16) Uani 1 1 d . . .
H12A H 0.6456 0.9075 0.0327 0.089 Uiso 1 1 calc R . .
H12B H 0.4914 0.9671 0.0435 0.089 Uiso 1 1 calc R . .
O6 O 0.4884(3) 0.85959(14) 0.10138(19) 0.0632(7) Uani 1 1 d . . .
C13 C 0.0933(5) 0.72757(18) 0.33562(17) 0.0364(8) Uani 1 1 d . . .
C14 C 0.0122(4) 0.80272(19) 0.31479(18) 0.0367(9) Uani 1 1 d . . .
H14 H -0.0004 0.8141 0.2669 0.044 Uiso 1 1 calc R . .
C15 C -0.0510(4) 0.86160(19) 0.36357(19) 0.0377(10) Uani 1 1 d . . .
C16 C -0.0260(5) 0.8456(3) 0.4347(2) 0.0562(12) Uani 1 1 d . . .
H16 H -0.0669 0.8845 0.4680 0.067 Uiso 1 1 calc R . .
C17 C 0.0594(7) 0.7721(2) 0.4567(2) 0.0689(17) Uani 1 1 d . . .
H17 H 0.0775 0.7624 0.5045 0.083 Uiso 1 1 calc R . .
C18 C 0.1178(6) 0.71325(19) 0.4070(2) 0.0520(10) Uani 1 1 d . . .
H18 H 0.1740 0.6636 0.4217 0.062 Uiso 1 1 calc R . .
C19 C 0.1471(4) 0.6627(2) 0.28024(18) 0.0413(9) Uani 1 1 d . . .
O7 O 0.1565(3) 0.68622(14) 0.21895(13) 0.0629(9) Uani 1 1 d . . .
O8 O 0.1787(3) 0.58488(14) 0.30234(13) 0.0558(8) Uani 1 1 d . . .
C20 C -0.1388(5) 0.9435(2) 0.3401(2) 0.0452(11) Uani 1 1 d . . .
O9 O -0.1357(4) 0.95612(13) 0.27304(14) 0.0590(8) Uani 1 1 d . . .
H9 H -0.1849 1.0014 0.2635 0.088 Uiso 1 1 calc R . .
O10 O -0.2029(4) 0.99069(16) 0.38392(15) 0.0704(9) Uani 1 1 d . . .


_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 O7 3.046(3) . ?
Cs1 O10 3.056(3) 3_545 ?
Cs1 O4 3.089(2) . ?
Cs1 O2 3.108(3) . ?
Cs1 O6 3.135(2) . ?
Cs1 O1 3.212(3) . ?
Cs1 O3 3.263(2) . ?
Cs1 O5 3.285(2) . ?
Cs1 O5 3.445(3) 4_465 ?
Cs1 C2 3.749(4) . ?
Cs1 C10 3.786(4) . ?
Cs1 C6 3.792(4) . ?
C1 O6 1.430(5) . ?
C1 C2 1.489(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 O1 1.404(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O1 C3 1.420(5) . ?
C3 C4 1.479(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.425(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O2 C5 1.424(4) . ?
C5 C6 1.487(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.422(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O3 C7 1.408(4) . ?
C7 C8 1.502(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O4 1.417(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O4 C9 1.420(4) . ?
C9 C10 1.483(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O5 1.419(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O5 C11 1.419(4) . ?
O5 Cs1 3.445(3) 4_565 ?
C11 C12 1.510(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O6 1.421(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.385(4) . ?
C13 C14 1.384(4) . ?
C13 C19 1.509(5) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C15 C20 1.510(5) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O7 1.219(4) . ?
C19 O8 1.287(4) . ?
C20 O10 1.219(4) . ?
C20 O9 1.287(4) . ?
O9 H9 0.8200 . ?
O10 Cs1 3.056(3) 3 ?

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
O7 Cs1 O10 71.98(7) . 3_545 ?
O7 Cs1 O4 154.11(7) . . ?
O10 Cs1 O4 88.02(7) 3_545 . ?
O7 Cs1 O2 88.51(7) . . ?
O10 Cs1 O2 82.97(7) 3_545 . ?
O4 Cs1 O2 105.59(8) . . ?
O7 Cs1 O6 90.89(7) . . ?
O10 Cs1 O6 160.92(7) 3_545 . ?
O4 Cs1 O6 105.58(8) . . ?
O2 Cs1 O6 105.49(8) . . ?
O7 Cs1 O1 78.65(8) . . ?
O10 Cs1 O1 127.75(8) 3_545 . ?
O4 Cs1 O1 127.21(7) . . ?
O2 Cs1 O1 53.61(7) . . ?
O6 Cs1 O1 53.43(8) . . ?
O7 Cs1 O3 131.59(6) . . ?
O10 Cs1 O3 73.38(7) 3_545 . ?
O4 Cs1 O3 52.27(7) . . ?
O2 Cs1 O3 54.44(7) . . ?
O6 Cs1 O3 125.53(7) . . ?
O1 Cs1 O3 97.44(8) . . ?
O7 Cs1 O5 134.83(6) . . ?
O10 Cs1 O5 135.76(8) 3_545 . ?
O4 Cs1 O5 53.20(7) . . ?
O2 Cs1 O5 123.75(7) . . ?
O6 Cs1 O5 53.11(8) . . ?
O1 Cs1 O5 95.27(8) . . ?
O3 Cs1 O5 93.51(6) . . ?
O7 Cs1 O5 69.08(7) . 4_465 ?
O10 Cs1 O5 78.05(7) 3_545 4_465 ?
O4 Cs1 O5 91.22(7) . 4_465 ?
O2 Cs1 O5 154.16(6) . 4_465 ?
O6 Cs1 O5 88.15(7) . 4_465 ?
O1 Cs1 O5 129.16(7) . 4_465 ?
O3 Cs1 O5 133.36(7) . 4_465 ?
O5 Cs1 O5 82.03(4) . 4_465 ?
O7 Cs1 C2 68.02(8) . . ?
O10 Cs1 C2 133.52(9) 3_545 . ?
O4 Cs1 C2 136.40(8) . . ?
O2 Cs1 C2 73.44(9) . . ?
O6 Cs1 C2 39.29(10) . . ?
O1 Cs1 C2 21.54(9) . . ?
O3 Cs1 C2 118.70(9) . . ?
O5 Cs1 C2 90.12(9) . . ?
O5 Cs1 C2 107.76(9) 4_465 . ?
O7 Cs1 C10 136.93(8) . . ?
O10 Cs1 C10 114.17(9) 3_545 . ?
O4 Cs1 C10 38.58(8) . . ?
O2 Cs1 C10 133.81(8) . . ?
O6 Cs1 C10 72.56(10) . . ?
O1 Cs1 C10 116.84(9) . . ?
O3 Cs1 C10 88.23(8) . . ?
O5 Cs1 C10 21.70(7) . . ?
O5 Cs1 C10 70.86(7) 4_465 . ?
C2 Cs1 C10 111.04(10) . . ?
O7 Cs1 C6 110.24(7) . . ?
O10 Cs1 C6 62.52(8) 3_545 . ?
O4 Cs1 C6 72.52(8) . . ?
O2 Cs1 C6 38.69(8) . . ?
O6 Cs1 C6 133.90(9) . . ?
O1 Cs1 C6 90.04(9) . . ?
O3 Cs1 C6 21.63(7) . . ?
O5 Cs1 C6 114.51(8) . . ?
O5 Cs1 C6 137.25(8) 4_465 . ?
C2 Cs1 C6 111.13(10) . . ?
C10 Cs1 C6 109.66(9) . . ?
O6 C1 C2 109.6(3) . . ?
O6 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
O6 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C1 109.2(3) . . ?
O1 C2 Cs1 57.13(19) . . ?
C1 C2 Cs1 89.6(2) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
Cs1 C2 H2A 160.0 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
Cs1 C2 H2B 67.4 . . ?
H2A C2 H2B 108.3 . . ?
C2 O1 C3 112.7(3) . . ?
C2 O1 Cs1 101.3(2) . . ?
C3 O1 Cs1 103.7(2) . . ?
O1 C3 C4 109.3(4) . . ?
O1 C3 Cs1 55.08(19) . . ?
C4 C3 Cs1 87.6(2) . . ?
O1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
Cs1 C3 H3A 71.2 . . ?
O1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
Cs1 C3 H3B 161.0 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 109.0(4) . . ?
O2 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 O2 C4 112.7(3) . . ?
C5 O2 Cs1 119.1(2) . . ?
C4 O2 Cs1 120.5(2) . . ?
O2 C5 C6 109.3(3) . . ?
O2 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
O2 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
O3 C6 C5 109.4(3) . . ?
O3 C6 Cs1 57.78(16) . . ?
C5 C6 Cs1 87.0(2) . . ?
O3 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
Cs1 C6 H6A 162.4 . . ?
O3 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
Cs1 C6 H6B 68.9 . . ?
H6A C6 H6B 108.3 . . ?
C7 O3 C6 110.9(3) . . ?
C7 O3 Cs1 101.0(2) . . ?
C6 O3 Cs1 100.6(2) . . ?
O3 C7 C8 108.6(3) . . ?
O3 C7 Cs1 57.59(16) . . ?
C8 C7 Cs1 88.1(2) . . ?
O3 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
Cs1 C7 H7A 67.9 . . ?
O3 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
Cs1 C7 H7B 161.3 . . ?
H7A C7 H7B 108.4 . . ?
O4 C8 C7 109.0(3) . . ?
O4 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O4 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 O4 C9 112.7(3) . . ?
C8 O4 Cs1 122.7(2) . . ?
C9 O4 Cs1 121.7(2) . . ?
O4 C9 C10 109.1(3) . . ?
O4 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O4 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O5 C10 C9 110.0(3) . . ?
O5 C10 Cs1 58.84(18) . . ?
C9 C10 Cs1 88.2(2) . . ?
O5 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
Cs1 C10 H10A 161.8 . . ?
O5 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
Cs1 C10 H10B 67.2 . . ?
H10A C10 H10B 108.2 . . ?
C10 O5 C11 110.8(3) . . ?
C10 O5 Cs1 99.5(2) . . ?
C11 O5 Cs1 104.3(2) . . ?
C10 O5 Cs1 106.9(2) . 4_565 ?
C11 O5 Cs1 101.1(2) . 4_565 ?
Cs1 O5 Cs1 133.58(8) . 4_565 ?
O5 C11 C12 109.8(4) . . ?
O5 C11 Cs1 55.00(17) . . ?
C12 C11 Cs1 86.2(2) . . ?
O5 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
Cs1 C11 H11A 72.7 . . ?
O5 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
Cs1 C11 H11B 161.9 . . ?
H11A C11 H11B 108.2 . . ?
O6 C12 C11 108.9(3) . . ?
O6 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O6 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C1 O6 C12 113.0(3) . . ?
C1 O6 Cs1 118.9(2) . . ?
C12 O6 Cs1 122.3(2) . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 C19 122.3(3) . . ?
C14 C13 C19 119.1(3) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 C20 120.2(3) . . ?
C14 C15 C20 121.2(3) . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O7 C19 O8 124.7(3) . . ?
O7 C19 C13 119.3(3) . . ?
O8 C19 C13 116.0(3) . . ?
C19 O7 Cs1 136.0(2) . . ?
O10 C20 O9 126.4(4) . . ?
O10 C20 C15 119.7(4) . . ?
O9 C20 C15 113.9(3) . . ?
C20 O9 H9 109.5 . . ?
C20 O10 Cs1 143.2(3) . 3 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.049

# Attachment '3-REV.CIF'

data_3-rev
_database_code_depnum_ccdc_archive 'CCDC 727120'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H38 Cs2 O16'
_chemical_formula_weight         896.40

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'
Cs Cs -0.3680 2.1192 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   14.8028(4)
_cell_length_b                   12.4245(4)
_cell_length_c                   18.3359(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3372.29(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3946
_cell_measurement_theta_min      2.4028
_cell_measurement_theta_max      27.9508

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_min  0.82029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            10325
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         27.94
_reflns_number_total             3410
_reflns_number_gt                2254
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0347P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3410
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_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 0.135944(18) 0.00953(2) 0.024658(16) 0.04578(12) Uani 1 1 d . . .
C1 C -0.0049(3) 0.1836(4) 0.1522(2) 0.0466(12) Uani 1 1 d . . .
H1A H -0.0275 0.2482 0.1755 0.056 Uiso 1 1 d R . .
H1B H 0.0591 0.1775 0.1629 0.056 Uiso 1 1 d R . .
O1 O -0.01796(19) 0.1905(2) 0.07583(17) 0.0443(8) Uani 1 1 d . . .
C2 C 0.0259(3) 0.2820(3) 0.0450(3) 0.0525(14) Uani 1 1 d . . .
H2A H 0.0907 0.2760 0.0520 0.063 Uiso 1 1 d R . .
H2B H 0.0054 0.3470 0.0693 0.063 Uiso 1 1 d R . .
C3 C 0.0056(3) 0.2887(4) -0.0344(3) 0.0556(14) Uani 1 1 d . . .
H3A H -0.0593 0.2933 -0.0416 0.067 Uiso 1 1 d R . .
H3B H 0.0330 0.3528 -0.0550 0.067 Uiso 1 1 d R . .
O2 O 0.03980(19) 0.1960(2) -0.06977(17) 0.0469(8) Uani 1 1 d . . .
C4 C 0.0197(3) 0.1965(4) -0.1459(3) 0.0529(13) Uani 1 1 d . . .
H4A H 0.0459 0.2600 -0.1683 0.063 Uiso 1 1 d R . .
H4B H -0.0452 0.1993 -0.1528 0.063 Uiso 1 1 d R . .
C5 C 0.0562(3) 0.0991(4) -0.1809(2) 0.0510(13) Uani 1 1 d . . .
H5A H 0.0464 0.1029 -0.2331 0.061 Uiso 1 1 d R . .
H5B H 0.1207 0.0946 -0.1722 0.061 Uiso 1 1 d R . .
O3 O 0.01319(18) 0.0068(2) -0.15248(15) 0.0446(8) Uani 1 1 d . . .
C6 C 0.0529(3) -0.0889(4) -0.1808(2) 0.0481(12) Uani 1 1 d . . .
H6A H 0.1161 -0.0923 -0.1669 0.058 Uiso 1 1 d R . .
H6B H 0.0495 -0.0883 -0.2336 0.058 Uiso 1 1 d R . .
C7 C 0.2379(2) -0.2450(3) 0.3007(2) 0.0259(9) Uani 1 1 d . . .
H7 H 0.2605 -0.3147 0.2979 0.031 Uiso 1 1 d R . .
C8 C 0.2203(2) -0.2009(3) 0.3683(2) 0.0258(9) Uani 1 1 d . . .
C9 C 0.1843(3) -0.0983(3) 0.3723(2) 0.0336(10) Uani 1 1 d . . .
H9 H 0.1718 -0.0676 0.4174 0.040 Uiso 1 1 d R . .
C10 C 0.1668(3) -0.0411(3) 0.3091(2) 0.0359(10) Uani 1 1 d . . .
H10 H 0.1411 0.0271 0.3117 0.043 Uiso 1 1 d R . .
C11 C 0.1877(3) -0.0853(3) 0.2427(2) 0.0333(10) Uani 1 1 d . . .
H11 H 0.1784 -0.0453 0.2005 0.040 Uiso 1 1 d R . .
C12 C 0.2227(2) -0.1889(3) 0.2375(2) 0.0246(9) Uani 1 1 d . . .
C13 C 0.2390(3) -0.2652(3) 0.4362(2) 0.0294(10) Uani 1 1 d . . .
O4 O 0.2566(2) -0.3601(2) 0.43342(14) 0.0439(8) Uani 1 1 d . . .
O5 O 0.23409(19) -0.2098(2) 0.49639(14) 0.0381(8) Uani 1 1 d . . .
C14 C 0.2424(3) -0.2398(3) 0.1648(2) 0.0311(10) Uani 1 1 d . . .
O6 O 0.2668(2) -0.3344(2) 0.16231(14) 0.0454(8) Uani 1 1 d . . .
O7 O 0.23210(19) -0.1805(2) 0.10874(14) 0.0411(8) Uani 1 1 d . . .
O8 O 0.3647(4) 0.0069(4) 0.1127(6) 0.199(4) Uani 1 1 d . . .


_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 O4 3.072(3) 8 ?
Cs1 O7 3.159(3) . ?
Cs1 O5 3.188(3) 2_554 ?
Cs1 O3 3.226(3) 5 ?
Cs1 O2 3.224(3) . ?
Cs1 O1 3.336(3) . ?
Cs1 O6 3.494(3) 7_665 ?
Cs1 O1 3.553(3) 5 ?
Cs1 O3 3.722(3) . ?
Cs1 O2 3.738(3) 5 ?
Cs1 O8 3.752(8) . ?
Cs1 C13 3.765(4) 8 ?
Cs1 H2A 3.4145 . ?
Cs1 H11 3.3543 . ?
C1 O1 1.417(5) . ?
C1 C6 1.471(6) 5 ?
C1 H1A 0.9688 . ?
C1 H1B 0.9704 . ?
O1 C2 1.425(5) . ?
O1 Cs1 3.553(3) 5 ?
C2 C3 1.489(6) . ?
C2 H2A 0.9706 . ?
C2 H2B 0.9710 . ?
C3 O2 1.415(5) . ?
C3 H3A 0.9714 . ?
C3 H3B 0.9703 . ?
O2 C4 1.427(5) . ?
O2 Cs1 3.738(3) 5 ?
C4 C5 1.473(6) . ?
C4 H4A 0.9703 . ?
C4 H4B 0.9696 . ?
C5 O3 1.411(5) . ?
C5 H5A 0.9692 . ?
C5 H5B 0.9696 . ?
O3 C6 1.424(4) . ?
O3 Cs1 3.226(3) 5 ?
C6 C1 1.471(6) 5 ?
C6 H6A 0.9706 . ?
C6 H6B 0.9695 . ?
C7 C12 1.370(5) . ?
C7 C8 1.380(5) . ?
C7 H7 0.9298 . ?
C8 C9 1.384(5) . ?
C8 C13 1.503(5) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9293 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9301 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9299 . ?
C12 C14 1.505(5) . ?
C13 O4 1.209(4) . ?
C13 O5 1.303(5) . ?
C13 Cs1 3.765(4) 8_556 ?
O4 Cs1 3.072(3) 8_556 ?
O5 Cs1 3.188(3) 2 ?
C14 O6 1.230(4) . ?
C14 O7 1.274(4) . ?
O6 Cs1 3.494(3) 7_655 ?

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
O4 Cs1 O7 63.38(7) 8 . ?
O4 Cs1 O5 91.85(7) 8 2_554 ?
O7 Cs1 O5 113.01(7) . 2_554 ?
O4 Cs1 O3 139.08(7) 8 5 ?
O7 Cs1 O3 84.65(7) . 5 ?
O5 Cs1 O3 125.46(7) 2_554 5 ?
O4 Cs1 O2 113.49(8) 8 . ?
O7 Cs1 O2 176.70(7) . . ?
O5 Cs1 O2 67.55(7) 2_554 . ?
O3 Cs1 O2 97.66(7) 5 . ?
O4 Cs1 O1 163.29(8) 8 . ?
O7 Cs1 O1 132.41(7) . . ?
O5 Cs1 O1 86.08(7) 2_554 . ?
O3 Cs1 O1 51.00(7) 5 . ?
O2 Cs1 O1 50.58(7) . . ?
O4 Cs1 O6 119.28(7) 8 7_665 ?
O7 Cs1 O6 82.91(7) . 7_665 ?
O5 Cs1 O6 55.62(7) 2_554 7_665 ?
O3 Cs1 O6 78.00(7) 5 7_665 ?
O2 Cs1 O6 99.85(7) . 7_665 ?
O1 Cs1 O6 72.79(7) . 7_665 ?
O4 Cs1 O1 65.20(7) 8 5 ?
O7 Cs1 O1 87.22(7) . 5 ?
O5 Cs1 O1 139.33(7) 2_554 5 ?
O3 Cs1 O1 89.79(7) 5 5 ?
O2 Cs1 O1 90.42(7) . 5 ?
O1 Cs1 O1 106.37(6) . 5 ?
O6 Cs1 O1 164.93(7) 7_665 5 ?
O4 Cs1 O3 78.65(7) 8 . ?
O7 Cs1 O3 129.72(7) . . ?
O5 Cs1 O3 99.20(6) 2_554 . ?
O3 Cs1 O3 107.42(6) 5 . ?
O2 Cs1 O3 47.34(7) . . ?
O1 Cs1 O3 85.31(7) . . ?
O6 Cs1 O3 146.81(6) 7_665 . ?
O1 Cs1 O3 45.66(6) 5 . ?
O4 Cs1 O2 96.45(7) 8 5 ?
O7 Cs1 O2 72.23(7) . 5 ?
O5 Cs1 O2 171.60(7) 2_554 5 ?
O3 Cs1 O2 47.17(7) 5 5 ?
O2 Cs1 O2 107.62(6) . 5 ?
O1 Cs1 O2 85.59(7) . 5 ?
O6 Cs1 O2 120.42(7) 7_665 5 ?
O1 Cs1 O2 45.15(6) 5 5 ?
O3 Cs1 O2 81.20(6) . 5 ?
O4 Cs1 O8 72.79(13) 8 . ?
O7 Cs1 O8 51.45(10) . . ?
O5 Cs1 O8 62.09(10) 2_554 . ?
O3 Cs1 O8 107.74(15) 5 . ?
O2 Cs1 O8 129.48(10) . . ?
O1 Cs1 O8 120.09(12) . . ?
O6 Cs1 O8 47.30(12) 7_665 . ?
O1 Cs1 O8 131.36(10) 5 . ?
O3 Cs1 O8 144.69(15) . . ?
O2 Cs1 O8 121.81(11) 5 . ?
O4 Cs1 C13 16.75(8) 8 8 ?
O7 Cs1 C13 54.91(8) . 8 ?
O5 Cs1 C13 108.35(8) 2_554 8 ?
O3 Cs1 C13 122.66(8) 5 8 ?
O2 Cs1 C13 121.80(8) . 8 ?
O1 Cs1 C13 160.30(8) . 8 ?
O6 Cs1 C13 126.30(8) 7_665 8 ?
O1 Cs1 C13 53.95(8) 5 8 ?
O3 Cs1 C13 79.29(7) . 8 ?
O2 Cs1 C13 80.00(8) 5 8 ?
O8 Cs1 C13 79.21(12) . 8 ?
O4 Cs1 H2A 141.3 8 . ?
O7 Cs1 H2A 137.9 . . ?
O5 Cs1 H2A 52.1 2_554 . ?
O3 Cs1 H2A 79.6 5 . ?
O2 Cs1 H2A 45.2 . . ?
O1 Cs1 H2A 34.0 . . ?
O6 Cs1 H2A 55.7 7_665 . ?
O1 Cs1 H2A 131.1 5 . ?
O3 Cs1 H2A 92.4 . . ?
O2 Cs1 H2A 119.6 5 . ?
O8 Cs1 H2A 97.0 . . ?
C13 Cs1 H2A 157.6 8 . ?
O4 Cs1 H11 106.9 8 . ?
O7 Cs1 H11 45.1 . . ?
O5 Cs1 H11 101.6 2_554 . ?
O3 Cs1 H11 54.4 5 . ?
O2 Cs1 H11 138.2 . . ?
O1 Cs1 H11 89.7 . . ?
O6 Cs1 H11 48.8 7_665 . ?
O1 Cs1 H11 116.6 5 . ?
O3 Cs1 H11 158.2 . . ?
O2 Cs1 H11 77.2 5 . ?
O8 Cs1 H11 54.2 . . ?
C13 Cs1 H11 100.0 8 . ?
H2A Cs1 H11 95.3 . . ?
O1 C1 C6 109.6(4) . 5 ?
O1 C1 Cs1 60.1(2) . . ?
C6 C1 Cs1 91.7(3) 5 . ?
O1 C1 H1A 109.8 . . ?
C6 C1 H1A 109.8 5 . ?
Cs1 C1 H1A 158.5 . . ?
O1 C1 H1B 109.7 . . ?
C6 C1 H1B 109.7 5 . ?
Cs1 C1 H1B 63.0 . . ?
H1A C1 H1B 108.2 . . ?
C1 O1 C2 112.2(3) . . ?
C1 O1 Cs1 98.3(2) . . ?
C2 O1 Cs1 96.6(2) . . ?
C1 O1 Cs1 122.5(2) . 5 ?
C2 O1 Cs1 125.2(3) . 5 ?
Cs1 O1 Cs1 73.63(6) . 5 ?
O1 C2 C3 109.9(4) . . ?
O1 C2 Cs1 61.4(2) . . ?
C3 C2 Cs1 92.3(2) . . ?
O1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.4 . . ?
Cs1 C2 H2A 61.2 . . ?
O1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
Cs1 C2 H2B 157.8 . . ?
H2A C2 H2B 108.2 . . ?
O2 C3 C2 109.3(4) . . ?
O2 C3 H3A 109.8 . . ?
C2 C3 H3A 109.6 . . ?
O2 C3 H3B 109.9 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.2 . . ?
C4 O2 C3 111.7(3) . . ?
C4 O2 Cs1 128.3(2) . . ?
C3 O2 Cs1 119.8(3) . . ?
C4 O2 Cs1 94.3(2) . 5 ?
C3 O2 Cs1 101.9(2) . 5 ?
Cs1 O2 Cs1 72.38(6) . 5 ?
O2 C4 C5 110.3(4) . . ?
O2 C4 H4A 109.5 . . ?
C5 C4 H4A 109.7 . . ?
O2 C4 H4B 109.5 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
O3 C5 C4 110.0(4) . . ?
O3 C5 H5A 109.7 . . ?
C4 C5 H5A 109.6 . . ?
O3 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C5 O3 C6 111.0(3) . . ?
C5 O3 Cs1 128.9(2) . 5 ?
C6 O3 Cs1 119.7(2) . 5 ?
C5 O3 Cs1 95.4(2) . . ?
C6 O3 Cs1 97.1(2) . . ?
Cs1 O3 Cs1 72.58(6) 5 . ?
O3 C6 C1 109.8(4) . 5 ?
O3 C6 H6A 109.8 . . ?
C1 C6 H6A 109.7 5 . ?
O3 C6 H6B 109.6 . . ?
C1 C6 H6B 109.7 5 . ?
H6A C6 H6B 108.2 . . ?
C12 C7 C8 121.8(4) . . ?
C12 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 119.0(4) . . ?
C7 C8 C13 119.9(3) . . ?
C9 C8 C13 121.1(4) . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 118.3(4) . . ?
C7 C12 C14 120.3(3) . . ?
C11 C12 C14 121.4(3) . . ?
O4 C13 O5 124.2(4) . . ?
O4 C13 C8 121.6(4) . . ?
O5 C13 C8 114.2(4) . . ?
O4 C13 Cs1 47.1(2) . 8_556 ?
O5 C13 Cs1 92.2(2) . 8_556 ?
C8 C13 Cs1 135.3(2) . 8_556 ?
C13 O4 Cs1 116.2(3) . 8_556 ?
C13 O5 Cs1 121.1(2) . 2 ?
O6 C14 O7 123.9(4) . . ?
O6 C14 C12 119.4(4) . . ?
O7 C14 C12 116.7(3) . . ?
C14 O6 Cs1 132.7(3) . 7_655 ?
C14 O7 Cs1 151.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.842
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.081

# Attachment '4-REV.CIF'

data_4-rev
_database_code_depnum_ccdc_archive 'CCDC 727121'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H93 Cs3 O33'
_chemical_formula_weight         1560.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   14.6690(5)
_cell_length_b                   27.0044(9)
_cell_length_c                   17.2458(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.860(3)
_cell_angle_gamma                90.00
_cell_volume                     6632.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(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          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3168
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8566
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            33893
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12936
_reflns_number_gt                7412
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0733P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12936
_refine_ls_number_parameters     727
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.949
_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
C1 C 0.7321(2) 0.25493(10) 1.20930(18) 0.0413(13) Uani 1 1 d G . .
H1 H 0.7380 0.2227 1.2289 0.050 Uiso 1 1 calc R . .
C2 C 0.6881(2) 0.26377(11) 1.12974(17) 0.0385(13) Uani 1 1 d G . .
C3 C 0.6793(2) 0.31193(13) 1.10046(13) 0.0432(14) Uani 1 1 d G . .
H3 H 0.6499 0.3178 1.0472 0.052 Uiso 1 1 calc R . .
C4 C 0.7146(2) 0.35126(10) 1.15073(18) 0.0414(13) Uani 1 1 d G . .
C5 C 0.7586(2) 0.34242(11) 1.23029(17) 0.0407(13) Uani 1 1 d G . .
H5 H 0.7822 0.3687 1.2639 0.049 Uiso 1 1 calc R . .
C6 C 0.7674(2) 0.29426(13) 1.25957(13) 0.0396(13) Uani 1 1 d G . .
C7 C 0.6499(5) 0.2208(3) 1.0751(3) 0.0513(16) Uani 1 1 d . . .
O1 O 0.6842(4) 0.17906(18) 1.0940(3) 0.0888(17) Uani 1 1 d . . .
O2 O 0.5855(3) 0.22836(16) 1.0154(2) 0.0605(12) Uani 1 1 d . . .
C8 C 0.7077(4) 0.4036(3) 1.1163(4) 0.0536(16) Uani 1 1 d . . .
O3 O 0.6736(4) 0.40867(18) 1.0439(3) 0.0853(16) Uani 1 1 d . . .
O4 O 0.7369(4) 0.43848(18) 1.1617(3) 0.0797(14) Uani 1 1 d . . .
C9 C 0.8140(4) 0.2836(3) 1.3456(3) 0.0516(16) Uani 1 1 d . . .
O5 O 0.8596(4) 0.31702(18) 1.3871(2) 0.0783(15) Uani 1 1 d . . .
O6 O 0.8052(3) 0.2417(2) 1.3705(2) 0.0789(15) Uani 1 1 d . . .
O1W O 0.6075(3) 0.09912(16) 1.0097(2) 0.0713(13) Uani 1 1 d . . .
O2W O 0.4458(3) 0.09510(19) 0.8835(3) 0.0830(15) Uani 1 1 d . . .
O3W O 0.4412(3) 0.2923(2) 0.9960(3) 0.0915(16) Uani 1 1 d . . .
O4W O 0.5076(4) 0.3768(2) 0.9481(3) 0.115(2) Uani 1 1 d . . .
O5W O 0.4431(14) 0.4968(7) 0.9555(13) 0.244(19) Uani 0.50 1 d P . .
O6W O 0.2536(3) 0.45783(17) 0.5976(3) 0.0758(13) Uani 1 1 d . . .
O7W O 0.7957(4) 0.4658(2) 1.3193(3) 0.113(2) Uani 1 1 d . . .
O8W O 0.3342(3) 0.3722(2) 0.6758(3) 0.1014(18) Uani 1 1 d . . .
O9W O 0.8367(7) 0.1333(4) 1.3365(5) 0.198(4) Uani 1 1 d . . .
O10W O 0.352(2) 0.4748(7) 0.8839(11) 0.235(15) Uani 0.50 1 d P . .
Cs1 Cs 0.61566(3) 0.168117(14) 0.86353(2) 0.04909(12) Uani 1 1 d . . .
Cs2 Cs 0.41915(3) 0.174564(16) 1.07700(2) 0.05729(14) Uani 1 1 d . . .
Cs3 Cs 0.62097(3) 0.467926(18) 0.87743(3) 0.07358(16) Uani 1 1 d . . .
O4A O 0.5594(3) 0.11718(17) 0.6841(2) 0.0603(11) Uani 1 1 d . . .
O2A O 0.6208(3) 0.28073(15) 0.8057(2) 0.0573(11) Uani 1 1 d . . .
O6A O 0.8394(3) 0.14359(17) 0.9010(2) 0.0642(12) Uani 1 1 d . . .
O5A O 0.7071(3) 0.07565(15) 0.8071(2) 0.0580(11) Uani 1 1 d . . .
O3A O 0.4950(3) 0.21245(17) 0.7153(2) 0.0647(12) Uani 1 1 d . . .
O1A O 0.7760(4) 0.23963(18) 0.9252(3) 0.0722(13) Uani 1 1 d . . .
C6A C 0.4821(5) 0.2645(3) 0.7069(4) 0.069(2) Uani 1 1 d . . .
H6A1 H 0.4157 0.2723 0.6898 0.083 Uiso 1 1 calc R . .
H6A2 H 0.5131 0.2770 0.6672 0.083 Uiso 1 1 calc R . .
C7A C 0.4560(5) 0.1854(3) 0.6453(4) 0.067(2) Uani 1 1 d . . .
H7A1 H 0.4893 0.1929 0.6045 0.080 Uiso 1 1 calc R . .
H7A2 H 0.3905 0.1944 0.6251 0.080 Uiso 1 1 calc R . .
C5A C 0.5228(5) 0.2876(3) 0.7854(4) 0.0674(19) Uani 1 1 d . . .
H5A1 H 0.5085 0.3227 0.7831 0.081 Uiso 1 1 calc R . .
H5A2 H 0.4956 0.2727 0.8259 0.081 Uiso 1 1 calc R . .
C3A C 0.7644(6) 0.2900(3) 0.9030(4) 0.077(2) Uani 1 1 d . . .
H3A1 H 0.7922 0.2963 0.8583 0.092 Uiso 1 1 calc R . .
H3A2 H 0.7961 0.3107 0.9473 0.092 Uiso 1 1 calc R . .
C8A C 0.4639(4) 0.1316(3) 0.6648(4) 0.070(2) Uani 1 1 d . . .
H8A1 H 0.4365 0.1249 0.7096 0.085 Uiso 1 1 calc R . .
H8A2 H 0.4297 0.1126 0.6193 0.085 Uiso 1 1 calc R . .
C4A C 0.6641(6) 0.3025(2) 0.8805(4) 0.075(2) Uani 1 1 d . . .
H4A1 H 0.6338 0.2906 0.9212 0.090 Uiso 1 1 calc R . .
H4A2 H 0.6567 0.3382 0.8771 0.090 Uiso 1 1 calc R . .
C12A C 0.8373(5) 0.0913(3) 0.9142(4) 0.072(2) Uani 1 1 d . . .
H12E H 0.7959 0.0839 0.9489 0.086 Uiso 1 1 calc R . .
H12F H 0.8998 0.0796 0.9399 0.086 Uiso 1 1 calc R . .
C11A C 0.8031(5) 0.0657(3) 0.8358(4) 0.0656(18) Uani 1 1 d . . .
H11C H 0.8376 0.0774 0.7979 0.079 Uiso 1 1 calc R . .
H11D H 0.8130 0.0303 0.8424 0.079 Uiso 1 1 calc R . .
C2A C 0.8712(5) 0.2248(3) 0.9508(4) 0.080(2) Uani 1 1 d . . .
H2A1 H 0.9029 0.2443 0.9967 0.096 Uiso 1 1 calc R . .
H2A2 H 0.9033 0.2298 0.9083 0.096 Uiso 1 1 calc R . .
C1A C 0.8725(5) 0.1716(3) 0.9724(4) 0.081(2) Uani 1 1 d . . .
H1A1 H 0.9359 0.1615 0.9985 0.098 Uiso 1 1 calc R . .
H1A2 H 0.8325 0.1659 1.0089 0.098 Uiso 1 1 calc R . .
C9A C 0.5700(5) 0.0666(3) 0.7042(4) 0.073(2) Uani 1 1 d . . .
H9A1 H 0.5410 0.0466 0.6582 0.088 Uiso 1 1 calc R . .
H9A2 H 0.5391 0.0594 0.7467 0.088 Uiso 1 1 calc R . .
C10A C 0.6707(5) 0.0543(2) 0.7305(4) 0.0656(19) Uani 1 1 d . . .
H10C H 0.6789 0.0187 0.7333 0.079 Uiso 1 1 calc R . .
H10D H 0.7041 0.0673 0.6927 0.079 Uiso 1 1 calc R . .
O3C O 0.4087(4) 0.2399(2) 1.2434(3) 0.0842(15) Uani 1 1 d . . .
O2C O 0.2539(4) 0.2422(2) 1.1057(3) 0.0931(17) Uani 1 1 d . . .
O6C O 0.3231(4) 0.0729(2) 1.0494(3) 0.0866(16) Uani 1 1 d . . .
O5C O 0.4788(4) 0.0725(2) 1.1825(3) 0.0828(15) Uani 1 1 d . . .
O4C O 0.5440(3) 0.1652(2) 1.2499(3) 0.0852(16) Uani 1 1 d . . .
C2C C 0.1927(6) 0.1150(4) 0.9703(5) 0.109(3) Uani 1 1 d . . .
H2C1 H 0.2315 0.1243 0.9344 0.131 Uiso 1 1 calc R . .
H2C2 H 0.1288 0.1104 0.9391 0.131 Uiso 1 1 calc R . .
C8C C 0.5544(6) 0.2032(4) 1.3079(5) 0.101(3) Uani 1 1 d . . .
H8C1 H 0.6204 0.2108 1.3286 0.121 Uiso 1 1 calc R . .
H8C2 H 0.5286 0.1925 1.3520 0.121 Uiso 1 1 calc R . .
C4C C 0.1629(6) 0.2329(4) 1.0586(6) 0.111(3) Uani 1 1 d . . .
H4C1 H 0.1345 0.2638 1.0365 0.133 Uiso 1 1 calc R . .
H4C2 H 0.1245 0.2191 1.0919 0.133 Uiso 1 1 calc R . .
C3C C 0.1652(6) 0.1979(5) 0.9927(6) 0.112(3) Uani 1 1 d . . .
H3C1 H 0.1032 0.1948 0.9573 0.134 Uiso 1 1 calc R . .
H3C2 H 0.2082 0.2097 0.9620 0.134 Uiso 1 1 calc R . .
C5C C 0.2584(7) 0.2697(3) 1.1738(6) 0.100(3) Uani 1 1 d . . .
H5C1 H 0.2324 0.2508 1.2112 0.120 Uiso 1 1 calc R . .
H5C2 H 0.2215 0.2996 1.1604 0.120 Uiso 1 1 calc R . .
C7C C 0.5044(7) 0.2471(4) 1.2700(5) 0.107(3) Uani 1 1 d . . .
H7C1 H 0.5155 0.2742 1.3081 0.129 Uiso 1 1 calc R . .
H7C2 H 0.5297 0.2566 1.2252 0.129 Uiso 1 1 calc R . .
O1C O 0.1951(4) 0.1527(2) 1.0277(3) 0.0891(16) Uani 1 1 d . . .
C9C C 0.5834(5) 0.1207(4) 1.2798(4) 0.101(3) Uani 1 1 d . . .
H9C1 H 0.5523 0.1087 1.3198 0.121 Uiso 1 1 calc R . .
H9C2 H 0.6492 0.1258 1.3054 0.121 Uiso 1 1 calc R . .
C10C C 0.5749(5) 0.0828(3) 1.2151(5) 0.091(3) Uani 1 1 d . . .
H10A H 0.6034 0.0951 1.1736 0.109 Uiso 1 1 calc R . .
H10B H 0.6074 0.0527 1.2368 0.109 Uiso 1 1 calc R . .
C12C C 0.3640(8) 0.0292(3) 1.0878(5) 0.098(3) Uani 1 1 d . . .
H12A H 0.3556 0.0023 1.0494 0.118 Uiso 1 1 calc R . .
H12B H 0.3328 0.0202 1.1294 0.118 Uiso 1 1 calc R . .
C1C C 0.2280(7) 0.0681(4) 1.0118(5) 0.105(3) Uani 1 1 d . . .
H1C1 H 0.1926 0.0603 1.0510 0.126 Uiso 1 1 calc R . .
H1C2 H 0.2195 0.0412 0.9734 0.126 Uiso 1 1 calc R . .
C6C C 0.3574(8) 0.2828(3) 1.2112(6) 0.107(3) Uani 1 1 d . . .
H6C1 H 0.3860 0.2977 1.1716 0.129 Uiso 1 1 calc R . .
H6C2 H 0.3593 0.3068 1.2534 0.129 Uiso 1 1 calc R . .
C11C C 0.4648(7) 0.0368(3) 1.1229(5) 0.098(3) Uani 1 1 d . . .
H11E H 0.4929 0.0058 1.1451 0.118 Uiso 1 1 calc R . .
H11F H 0.4954 0.0471 1.0816 0.118 Uiso 1 1 calc R . .
C11B C 0.6665(10) 0.6095(3) 0.9283(7) 0.150(6) Uani 1 1 d D . .
H11A H 0.6986 0.6279 0.8946 0.179 Uiso 1 1 calc R . .
H11B H 0.6683 0.6291 0.9758 0.179 Uiso 1 1 calc R . .
O3B O 0.7810(5) 0.40934(19) 0.8296(4) 0.107(2) Uani 1 1 d D . .
C5B C 0.6838(12) 0.3863(6) 0.7129(7) 0.204(12) Uani 1 1 d D . .
H5B1 H 0.6529 0.3658 0.7451 0.245 Uiso 1 1 calc R . .
H5B2 H 0.6807 0.3694 0.6627 0.245 Uiso 1 1 calc R . .
O1B O 0.5049(5) 0.4979(5) 0.7093(5) 0.164(4) Uani 1 1 d D . .
O4B O 0.8475(4) 0.4866(3) 0.9425(4) 0.115(2) Uani 1 1 d D . .
C7B C 0.8767(8) 0.4160(4) 0.8798(9) 0.167(8) Uani 1 1 d D . .
H7B1 H 0.9084 0.3843 0.8887 0.200 Uiso 1 1 calc R . .
H7B2 H 0.9122 0.4376 0.8530 0.200 Uiso 1 1 calc R . .
C8B C 0.8717(7) 0.4371(5) 0.9541(8) 0.170(7) Uani 1 1 d D . .
H8B1 H 0.8251 0.4198 0.9753 0.204 Uiso 1 1 calc R . .
H8B2 H 0.9320 0.4341 0.9921 0.204 Uiso 1 1 calc R . .
C9B C 0.8458(9) 0.5117(6) 1.0163(5) 0.196(8) Uani 1 1 d D . .
H9B1 H 0.9086 0.5134 1.0508 0.235 Uiso 1 1 calc R . .
H9B2 H 0.8057 0.4941 1.0443 0.235 Uiso 1 1 calc R . .
C1B C 0.4703(10) 0.5716(5) 0.7703(9) 0.183(7) Uani 1 1 d D . .
H1B1 H 0.4416 0.6038 0.7563 0.219 Uiso 1 1 calc R . .
H1B2 H 0.4349 0.5547 0.8032 0.219 Uiso 1 1 calc R . .
O6B O 0.5660(8) 0.5787(3) 0.8166(6) 0.216(6) Uani 1 1 d D . .
C2B C 0.4640(7) 0.5419(7) 0.6944(8) 0.213(11) Uani 1 1 d D . .
H2B1 H 0.3985 0.5374 0.6674 0.255 Uiso 1 1 calc R . .
H2B2 H 0.4939 0.5603 0.6590 0.255 Uiso 1 1 calc R . .
O5B O 0.7179(8) 0.5610(2) 0.9526(4) 0.159(4) Uani 1 1 d D . .
C10B C 0.8087(12) 0.5625(5) 0.9947(7) 0.198(9) Uani 1 1 d D . .
H10E H 0.8132 0.5817 1.0430 0.238 Uiso 1 1 calc R . .
H10F H 0.8464 0.5787 0.9631 0.238 Uiso 1 1 calc R . .
O2B O 0.6376(8) 0.4330(4) 0.6982(4) 0.149(4) Uani 1 1 d D . .
C3B C 0.5046(8) 0.4665(6) 0.6415(9) 0.186(8) Uani 1 1 d D . .
H3B1 H 0.5315 0.4849 0.6041 0.223 Uiso 1 1 calc R . .
H3B2 H 0.4400 0.4590 0.6151 0.223 Uiso 1 1 calc R . .
C4B C 0.5569(11) 0.4189(6) 0.6605(8) 0.189(7) Uani 1 1 d D . .
H4B1 H 0.5281 0.3978 0.6934 0.226 Uiso 1 1 calc R . .
H4B2 H 0.5598 0.4012 0.6122 0.226 Uiso 1 1 calc R . .
C6B C 0.7793(11) 0.3939(4) 0.7537(8) 0.200(9) Uani 1 1 d D . .
H6B1 H 0.8146 0.3634 0.7553 0.240 Uiso 1 1 calc R . .
H6B2 H 0.8076 0.4188 0.7263 0.240 Uiso 1 1 calc R . .
C12B C 0.5614(11) 0.6014(4) 0.8823(9) 0.232(13) Uani 1 1 d D . .
H12C H 0.5286 0.5813 0.9135 0.279 Uiso 1 1 calc R . .
H12D H 0.5292 0.6329 0.8706 0.279 Uiso 1 1 calc R . .


_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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 C7 1.516(6) . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 C8 1.527(7) . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C9 1.506(6) . ?
C7 O2 1.237(7) . ?
C7 O1 1.245(7) . ?
C7 Cs2 3.615(6) . ?
C7 Cs1 3.836(6) . ?
O2 Cs1 3.202(4) . ?
O2 Cs2 3.231(4) . ?
C8 O4 1.234(7) . ?
C8 O3 1.237(7) . ?
O3 Cs3 3.215(4) . ?
C9 O6 1.226(7) . ?
C9 O5 1.243(7) . ?
O5 Cs2 3.189(4) 4_666 ?
O1W Cs1 3.160(4) . ?
O2W Cs1 3.260(5) . ?
O3W Cs2 3.518(6) . ?
O4W Cs3 3.358(6) . ?
O5W O10W 1.69(3) . ?
O5W Cs3 3.303(12) . ?
O5W Cs3 3.375(18) 3_667 ?
Cs1 O3A 2.989(4) . ?
Cs1 O1A 3.032(5) . ?
Cs1 O5A 3.100(4) . ?
Cs1 O2A 3.207(4) . ?
Cs1 O6A 3.257(4) . ?
Cs1 O4A 3.305(4) . ?
Cs1 C5A 3.633(7) . ?
Cs1 C4A 3.697(7) . ?
Cs1 C8A 3.744(6) . ?
Cs2 O6C 3.072(5) . ?
Cs2 O4C 3.113(5) . ?
Cs2 O2C 3.167(5) . ?
Cs2 O5 3.189(4) 4_565 ?
Cs2 O1C 3.246(5) . ?
Cs2 O5C 3.303(5) . ?
Cs2 O3C 3.402(5) . ?
Cs2 C3C 3.714(9) . ?
Cs2 C2C 3.753(8) . ?
Cs3 O5B 3.022(8) . ?
Cs3 O1B 3.098(7) . ?
Cs3 O3B 3.101(6) . ?
Cs3 O6B 3.209(7) . ?
Cs3 O4B 3.281(6) . ?
Cs3 O2B 3.296(7) . ?
Cs3 O5W 3.375(18) 3_667 ?
Cs3 C8B 3.693(9) . ?
Cs3 C12B 3.715(11) . ?
O4A C9A 1.408(8) . ?
O4A C8A 1.414(7) . ?
O2A C5A 1.408(7) . ?
O2A C4A 1.422(8) . ?
O6A C1A 1.426(8) . ?
O6A C12A 1.433(8) . ?
O5A C11A 1.402(7) . ?
O5A C10A 1.422(7) . ?
O3A C7A 1.410(8) . ?
O3A C6A 1.421(8) . ?
O1A C3A 1.413(8) . ?
O1A C2A 1.418(8) . ?
C6A C5A 1.480(9) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.489(9) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C3A C4A 1.468(10) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C12A C11A 1.494(9) . ?
C12A H12E 0.9700 . ?
C12A H12F 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C2A C1A 1.485(10) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C9A C10A 1.476(9) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
O3C C7C 1.383(10) . ?
O3C C6C 1.420(9) . ?
O2C C5C 1.377(10) . ?
O2C C4C 1.409(9) . ?
O6C C1C 1.396(9) . ?
O6C C12C 1.413(9) . ?
O5C C11C 1.388(9) . ?
O5C C10C 1.414(9) . ?
O4C C9C 1.378(10) . ?
O4C C8C 1.415(10) . ?
C2C O1C 1.414(10) . ?
C2C C1C 1.485(12) . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C8C C7C 1.463(12) . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
C4C C3C 1.484(13) . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
C3C O1C 1.386(11) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C5C C6C 1.484(12) . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C9C C10C 1.499(11) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C H10A 0.9700 . ?
C10C H10B 0.9700 . ?
C12C C11C 1.472(12) . ?
C12C H12A 0.9700 . ?
C12C H12B 0.9700 . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
C11C H11E 0.9700 . ?
C11C H11F 0.9700 . ?
C11B O5B 1.519(11) . ?
C11B C12B 1.570(15) . ?
C11B H11A 0.9700 . ?
C11B H11B 0.9700 . ?
O3B C6B 1.368(11) . ?
O3B C7B 1.473(12) . ?
C5B C6B 1.425(14) . ?
C5B O2B 1.426(14) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
O1B C2B 1.330(13) . ?
O1B C3B 1.442(12) . ?
O4B C8B 1.385(11) . ?
O4B C9B 1.448(11) . ?
C7B C8B 1.419(13) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B C10B 1.490(14) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C1B O6B 1.452(13) . ?
C1B C2B 1.519(14) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
O6B C12B 1.305(13) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
O5B C10B 1.356(13) . ?
C10B H10E 0.9700 . ?
C10B H10F 0.9700 . ?
O2B C4B 1.265(12) . ?
C3B C4B 1.493(15) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C6B H6B1 0.9700 . ?
C6B H6B2 0.9700 . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?

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
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C7 120.2(3) . . ?
C1 C2 C7 119.8(3) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 121.0(3) . . ?
C3 C4 C8 119.0(3) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C9 121.2(4) . . ?
C1 C6 C9 118.8(4) . . ?
O2 C7 O1 123.3(6) . . ?
O2 C7 C2 119.1(6) . . ?
O1 C7 C2 117.7(5) . . ?
O2 C7 Cs2 62.3(3) . . ?
O1 C7 Cs2 90.4(4) . . ?
C2 C7 Cs2 117.8(3) . . ?
O2 C7 Cs1 50.9(3) . . ?
O1 C7 Cs1 82.3(3) . . ?
C2 C7 Cs1 145.1(3) . . ?
Cs2 C7 Cs1 88.35(13) . . ?
C7 O2 Cs1 111.7(4) . . ?
C7 O2 Cs2 97.9(3) . . ?
Cs1 O2 Cs2 107.69(11) . . ?
O4 C8 O3 123.5(6) . . ?
O4 C8 C4 118.6(5) . . ?
O3 C8 C4 117.9(5) . . ?
C8 O3 Cs3 155.4(4) . . ?
O6 C9 O5 123.8(6) . . ?
O6 C9 C6 117.4(5) . . ?
O5 C9 C6 118.9(6) . . ?
C9 O5 Cs2 128.3(4) . 4_666 ?
O10W O5W Cs3 100.4(12) . . ?
O10W O5W Cs3 113.0(10) . 3_667 ?
Cs3 O5W Cs3 145.4(8) . 3_667 ?
O3A Cs1 O1A 107.19(13) . . ?
O3A Cs1 O5A 105.45(11) . . ?
O1A Cs1 O5A 105.40(13) . . ?
O3A Cs1 O1W 142.24(12) . . ?
O1A Cs1 O1W 105.67(12) . . ?
O5A Cs1 O1W 82.97(11) . . ?
O3A Cs1 O2 109.04(12) . . ?
O1A Cs1 O2 68.72(11) . . ?
O5A Cs1 O2 145.19(11) . . ?
O1W Cs1 O2 66.93(11) . . ?
O3A Cs1 O2A 53.66(12) . . ?
O1A Cs1 O2A 55.32(12) . . ?
O5A Cs1 O2A 128.46(10) . . ?
O1W Cs1 O2A 144.63(11) . . ?
O2 Cs1 O2A 77.92(10) . . ?
O3A Cs1 O2W 91.23(12) . . ?
O1A Cs1 O2W 153.69(12) . . ?
O5A Cs1 O2W 86.87(12) . . ?
O1W Cs1 O2W 51.90(11) . . ?
O2 Cs1 O2W 87.82(12) . . ?
O2A Cs1 O2W 133.00(12) . . ?
O3A Cs1 O6A 127.85(11) . . ?
O1A Cs1 O6A 53.13(13) . . ?
O5A Cs1 O6A 53.65(11) . . ?
O1W Cs1 O6A 87.16(11) . . ?
O2 Cs1 O6A 105.71(10) . . ?
O2A Cs1 O6A 99.03(11) . . ?
O2W Cs1 O6A 127.97(12) . . ?
O3A Cs1 O4A 53.29(12) . . ?
O1A Cs1 O4A 126.31(11) . . ?
O5A Cs1 O4A 53.16(11) . . ?
O1W Cs1 O4A 116.92(11) . . ?
O2 Cs1 O4A 157.60(10) . . ?
O2A Cs1 O4A 97.05(11) . . ?
O2W Cs1 O4A 79.72(11) . . ?
O6A Cs1 O4A 96.61(10) . . ?
O3A Cs1 C5A 40.05(14) . . ?
O1A Cs1 C5A 75.80(15) . . ?
O5A Cs1 C5A 138.66(13) . . ?
O1W Cs1 C5A 137.48(13) . . ?
O2 Cs1 C5A 74.88(13) . . ?
O2A Cs1 C5A 22.66(12) . . ?
O2W Cs1 C5A 110.38(14) . . ?
O6A Cs1 C5A 121.64(14) . . ?
O4A Cs1 C5A 92.01(14) . . ?
O3A Cs1 C4A 74.80(16) . . ?
O1A Cs1 C4A 39.52(16) . . ?
O5A Cs1 C4A 136.59(14) . . ?
O1W Cs1 C4A 123.98(13) . . ?
O2 Cs1 C4A 59.86(13) . . ?
O2A Cs1 C4A 22.36(13) . . ?
O2W Cs1 C4A 136.28(16) . . ?
O6A Cs1 C4A 91.06(16) . . ?
O4A Cs1 C4A 118.89(13) . . ?
C5A Cs1 C4A 37.38(18) . . ?
O3A Cs1 C8A 38.94(15) . . ?
O1A Cs1 C8A 136.86(14) . . ?
O5A Cs1 C8A 72.99(14) . . ?
O1W Cs1 C8A 116.57(14) . . ?
O2 Cs1 C8A 135.57(13) . . ?
O2A Cs1 C8A 91.04(14) . . ?
O2W Cs1 C8A 68.65(14) . . ?
O6A Cs1 C8A 118.55(13) . . ?
O4A Cs1 C8A 22.03(12) . . ?
C5A Cs1 C8A 78.84(17) . . ?
C4A Cs1 C8A 113.08(17) . . ?
O6C Cs2 O4C 102.62(16) . . ?
O6C Cs2 O2C 101.54(16) . . ?
O4C Cs2 O2C 101.16(15) . . ?
O6C Cs2 O5 84.37(13) . 4_565 ?
O4C Cs2 O5 160.56(14) . 4_565 ?
O2C Cs2 O5 95.05(14) . 4_565 ?
O6C Cs2 O2 134.89(12) . . ?
O4C Cs2 O2 91.97(12) . . ?
O2C Cs2 O2 117.31(13) . . ?
O5 Cs2 O2 70.90(11) 4_565 . ?
O6C Cs2 O1C 53.01(17) . . ?
O4C Cs2 O1C 124.23(13) . . ?
O2C Cs2 O1C 51.77(17) . . ?
O5 Cs2 O1C 74.50(13) 4_565 . ?
O2 Cs2 O1C 142.45(12) . . ?
O6C Cs2 O5C 52.45(15) . . ?
O4C Cs2 O5C 52.20(15) . . ?
O2C Cs2 O5C 120.45(13) . . ?
O5 Cs2 O5C 126.62(13) 4_565 . ?
O2 Cs2 O5C 115.79(12) . . ?
O1C Cs2 O5C 96.35(15) . . ?
O6C Cs2 O3C 118.84(12) . . ?
O4C Cs2 O3C 50.91(15) . . ?
O2C Cs2 O3C 51.57(15) . . ?
O5 Cs2 O3C 140.58(14) 4_565 . ?
O2 Cs2 O3C 103.57(11) . . ?
O1C Cs2 O3C 93.90(14) . . ?
O5C Cs2 O3C 91.57(13) . . ?
O6C Cs2 O3W 145.96(13) . . ?
O4C Cs2 O3W 111.41(14) . . ?
O2C Cs2 O3W 71.79(13) . . ?
O5 Cs2 O3W 63.66(12) 4_565 . ?
O2 Cs2 O3W 46.74(11) . . ?
O1C Cs2 O3W 104.12(14) . . ?
O5C Cs2 O3W 159.27(13) . . ?
O3C Cs2 O3W 83.90(12) . . ?
O6C Cs2 C7 134.68(15) . . ?
O4C Cs2 C7 72.52(14) . . ?
O2C Cs2 C7 123.75(16) . . ?
O5 Cs2 C7 89.59(14) 4_565 . ?
O2 Cs2 C7 19.81(11) . . ?
O1C Cs2 C7 162.18(14) . . ?
O5C Cs2 C7 99.66(15) . . ?
O3C Cs2 C7 93.45(13) . . ?
O3W Cs2 C7 60.62(14) . . ?
O6C Cs2 C3C 73.2(2) . . ?
O4C Cs2 C3C 133.89(18) . . ?
O2C Cs2 C3C 39.6(2) . . ?
O5 Cs2 C3C 65.40(18) 4_565 . ?
O2 Cs2 C3C 124.10(17) . . ?
O1C Cs2 C3C 21.67(18) . . ?
O5C Cs2 C3C 117.8(2) . . ?
O3C Cs2 C3C 89.9(2) . . ?
O3W Cs2 C3C 82.52(19) . . ?
C7 Cs2 C3C 142.3(2) . . ?
O6C Cs2 C2C 38.8(2) . . ?
O4C Cs2 C2C 133.08(18) . . ?
O2C Cs2 C2C 72.7(2) . . ?
O5 Cs2 C2C 62.27(17) 4_565 . ?
O2 Cs2 C2C 132.95(15) . . ?
O1C Cs2 C2C 21.80(17) . . ?
O5C Cs2 C2C 89.9(2) . . ?
O3C Cs2 C2C 114.97(17) . . ?
O3W Cs2 C2C 110.34(19) . . ?
C7 Cs2 C2C 149.83(16) . . ?
C3C Cs2 C2C 36.3(2) . . ?
O5B Cs3 O1B 106.3(3) . . ?
O5B Cs3 O3B 103.3(2) . . ?
O1B Cs3 O3B 99.5(2) . . ?
O5B Cs3 O6B 54.6(3) . . ?
O1B Cs3 O6B 54.0(3) . . ?
O3B Cs3 O6B 122.37(15) . . ?
O5B Cs3 O3 92.47(17) . . ?
O1B Cs3 O3 157.87(19) . . ?
O3B Cs3 O3 87.03(15) . . ?
O6B Cs3 O3 138.1(2) . . ?
O5B Cs3 O4B 52.5(2) . . ?
O1B Cs3 O4B 124.35(15) . . ?
O3B Cs3 O4B 53.17(19) . . ?
O6B Cs3 O4B 97.0(3) . . ?
O3 Cs3 O4B 76.38(13) . . ?
O5B Cs3 O2B 120.48(17) . . ?
O1B Cs3 O2B 49.0(3) . . ?
O3B Cs3 O2B 51.2(3) . . ?
O6B Cs3 O2B 91.7(3) . . ?
O3 Cs3 O2B 129.7(2) . . ?
O4B Cs3 O2B 93.9(2) . . ?
O5B Cs3 O5W 88.0(5) . . ?
O1B Cs3 O5W 90.5(4) . . ?
O3B Cs3 O5W 161.9(3) . . ?
O6B Cs3 O5W 75.7(3) . . ?
O3 Cs3 O5W 78.3(3) . . ?
O4B Cs3 O5W 131.2(5) . . ?
O2B Cs3 O5W 133.9(5) . . ?
O5B Cs3 O4W 132.56(16) . . ?
O1B Cs3 O4W 108.79(19) . . ?
O3B Cs3 O4W 101.25(14) . . ?
O6B Cs3 O4W 133.98(19) . . ?
O3 Cs3 O4W 49.08(13) . . ?
O4B Cs3 O4W 122.53(13) . . ?
O2B Cs3 O4W 106.59(15) . . ?
O5W Cs3 O4W 61.1(3) . . ?
O5B Cs3 O5W 66.3(4) . 3_667 ?
O1B Cs3 O5W 121.5(4) . 3_667 ?
O3B Cs3 O5W 139.0(3) . 3_667 ?
O6B Cs3 O5W 85.2(3) . 3_667 ?
O3 Cs3 O5W 55.6(3) . 3_667 ?
O4B Cs3 O5W 97.5(4) . 3_667 ?
O2B Cs3 O5W 168.4(4) . 3_667 ?
O5W Cs3 O5W 34.6(8) . 3_667 ?
O4W Cs3 O5W 68.5(4) . 3_667 ?
O5B Cs3 C8B 73.0(3) . . ?
O1B Cs3 C8B 132.1(3) . . ?
O3B Cs3 C8B 39.5(3) . . ?
O6B Cs3 C8B 118.5(3) . . ?
O3 Cs3 C8B 64.1(2) . . ?
O4B Cs3 C8B 21.90(19) . . ?
O2B Cs3 C8B 88.8(3) . . ?
O5W Cs3 C8B 136.3(5) . . ?
O4W Cs3 C8B 104.0(2) . . ?
O5W Cs3 C8B 102.4(4) 3_667 . ?
O5B Cs3 C12B 43.3(3) . . ?
O1B Cs3 C12B 71.9(3) . . ?
O3B Cs3 C12B 134.3(2) . . ?
O6B Cs3 C12B 20.1(2) . . ?
O3 Cs3 C12B 118.1(2) . . ?
O4B Cs3 C12B 93.9(3) . . ?
O2B Cs3 C12B 111.7(3) . . ?
O5W Cs3 C12B 63.2(4) . . ?
O4W Cs3 C12B 124.3(2) . . ?
O5W Cs3 C12B 65.9(3) 3_667 . ?
C8B Cs3 C12B 115.5(3) . . ?
C9A O4A C8A 111.7(5) . . ?
C9A O4A Cs1 100.7(3) . . ?
C8A O4A Cs1 96.7(3) . . ?
C5A O2A C4A 112.2(5) . . ?
C5A O2A Cs1 95.9(3) . . ?
C4A O2A Cs1 98.6(3) . . ?
C1A O6A C12A 113.7(5) . . ?
C1A O6A Cs1 100.5(4) . . ?
C12A O6A Cs1 100.0(3) . . ?
C11A O5A C10A 111.8(5) . . ?
C11A O5A Cs1 121.2(3) . . ?
C10A O5A Cs1 121.5(3) . . ?
C7A O3A C6A 114.1(5) . . ?
C7A O3A Cs1 124.1(4) . . ?
C6A O3A Cs1 121.4(4) . . ?
C3A O1A C2A 113.7(6) . . ?
C3A O1A Cs1 119.0(4) . . ?
C2A O1A Cs1 123.6(4) . . ?
O3A C6A C5A 108.0(5) . . ?
O3A C6A Cs1 40.6(3) . . ?
C5A C6A Cs1 67.9(4) . . ?
O3A C6A H6A1 110.1 . . ?
C5A C6A H6A1 110.1 . . ?
Cs1 C6A H6A1 130.7 . . ?
O3A C6A H6A2 110.1 . . ?
C5A C6A H6A2 110.1 . . ?
Cs1 C6A H6A2 118.5 . . ?
H6A1 C6A H6A2 108.4 . . ?
O3A C7A C8A 108.5(5) . . ?
O3A C7A H7A1 110.0 . . ?
C8A C7A H7A1 110.0 . . ?
O3A C7A H7A2 110.0 . . ?
C8A C7A H7A2 110.0 . . ?
H7A1 C7A H7A2 108.4 . . ?
O2A C5A C6A 109.7(5) . . ?
O2A C5A Cs1 61.4(3) . . ?
C6A C5A Cs1 89.9(4) . . ?
O2A C5A H5A1 109.7 . . ?
C6A C5A H5A1 109.7 . . ?
Cs1 C5A H5A1 160.4 . . ?
O2A C5A H5A2 109.7 . . ?
C6A C5A H5A2 109.7 . . ?
Cs1 C5A H5A2 63.1 . . ?
H5A1 C5A H5A2 108.2 . . ?
O1A C3A C4A 110.0(6) . . ?
O1A C3A H3A1 109.7 . . ?
C4A C3A H3A1 109.7 . . ?
O1A C3A H3A2 109.7 . . ?
C4A C3A H3A2 109.7 . . ?
H3A1 C3A H3A2 108.2 . . ?
O4A C8A C7A 110.0(6) . . ?
O4A C8A Cs1 61.2(3) . . ?
C7A C8A Cs1 87.0(4) . . ?
O4A C8A H8A1 109.7 . . ?
C7A C8A H8A1 109.7 . . ?
Cs1 C8A H8A1 65.7 . . ?
O4A C8A H8A2 109.7 . . ?
C7A C8A H8A2 109.7 . . ?
Cs1 C8A H8A2 163.3 . . ?
H8A1 C8A H8A2 108.2 . . ?
O2A C4A C3A 110.2(5) . . ?
O2A C4A Cs1 59.1(3) . . ?
C3A C4A Cs1 87.5(4) . . ?
O2A C4A H4A1 109.6 . . ?
C3A C4A H4A1 109.6 . . ?
Cs1 C4A H4A1 67.6 . . ?
O2A C4A H4A2 109.6 . . ?
C3A C4A H4A2 109.6 . . ?
Cs1 C4A H4A2 162.5 . . ?
H4A1 C4A H4A2 108.1 . . ?
O6A C12A C11A 109.2(5) . . ?
O6A C12A Cs1 58.1(3) . . ?
C11A C12A Cs1 87.8(4) . . ?
O6A C12A H12E 109.8 . . ?
C11A C12A H12E 109.8 . . ?
Cs1 C12A H12E 67.9 . . ?
O6A C12A H12F 109.8 . . ?
C11A C12A H12F 109.8 . . ?
Cs1 C12A H12F 161.9 . . ?
H12E C12A H12F 108.3 . . ?
O5A C11A C12A 108.8(5) . . ?
O5A C11A H11C 109.9 . . ?
C12A C11A H11C 109.9 . . ?
O5A C11A H11D 109.9 . . ?
C12A C11A H11D 109.9 . . ?
H11C C11A H11D 108.3 . . ?
O1A C2A C1A 107.7(6) . . ?
O1A C2A H2A1 110.2 . . ?
C1A C2A H2A1 110.2 . . ?
O1A C2A H2A2 110.2 . . ?
C1A C2A H2A2 110.2 . . ?
H2A1 C2A H2A2 108.5 . . ?
O6A C1A C2A 108.4(6) . . ?
O6A C1A Cs1 57.8(3) . . ?
C2A C1A Cs1 87.0(4) . . ?
O6A C1A H1A1 110.0 . . ?
C2A C1A H1A1 110.0 . . ?
Cs1 C1A H1A1 162.2 . . ?
O6A C1A H1A2 110.0 . . ?
C2A C1A H1A2 110.0 . . ?
Cs1 C1A H1A2 68.5 . . ?
H1A1 C1A H1A2 108.4 . . ?
O4A C9A C10A 109.7(6) . . ?
O4A C9A Cs1 58.1(3) . . ?
C10A C9A Cs1 87.1(3) . . ?
O4A C9A H9A1 109.7 . . ?
C10A C9A H9A1 109.7 . . ?
Cs1 C9A H9A1 162.5 . . ?
O4A C9A H9A2 109.7 . . ?
C10A C9A H9A2 109.7 . . ?
Cs1 C9A H9A2 68.6 . . ?
H9A1 C9A H9A2 108.2 . . ?
O5A C10A C9A 108.7(5) . . ?
O5A C10A H10C 110.0 . . ?
C9A C10A H10C 110.0 . . ?
O5A C10A H10D 110.0 . . ?
C9A C10A H10D 110.0 . . ?
H10C C10A H10D 108.3 . . ?
C7C O3C C6C 114.5(7) . . ?
C7C O3C Cs2 96.1(4) . . ?
C6C O3C Cs2 102.7(4) . . ?
C5C O2C C4C 115.7(7) . . ?
C5C O2C Cs2 124.2(5) . . ?
C4C O2C Cs2 117.5(5) . . ?
C1C O6C C12C 113.9(7) . . ?
C1C O6C Cs2 121.7(6) . . ?
C12C O6C Cs2 123.1(5) . . ?
C11C O5C C10C 112.7(6) . . ?
C11C O5C Cs2 101.5(4) . . ?
C10C O5C Cs2 99.4(4) . . ?
C9C O4C C8C 113.8(7) . . ?
C9C O4C Cs2 121.8(5) . . ?
C8C O4C Cs2 123.8(5) . . ?
O1C C2C C1C 109.3(7) . . ?
O1C C2C Cs2 58.5(4) . . ?
C1C C2C Cs2 87.9(5) . . ?
O1C C2C H2C1 109.8 . . ?
C1C C2C H2C1 109.8 . . ?
Cs2 C2C H2C1 67.4 . . ?
O1C C2C H2C2 109.8 . . ?
C1C C2C H2C2 109.8 . . ?
Cs2 C2C H2C2 161.8 . . ?
H2C1 C2C H2C2 108.3 . . ?
O4C C8C C7C 108.4(7) . . ?
O4C C8C H8C1 110.0 . . ?
C7C C8C H8C1 110.0 . . ?
O4C C8C H8C2 110.0 . . ?
C7C C8C H8C2 110.0 . . ?
H8C1 C8C H8C2 108.4 . . ?
O2C C4C C3C 111.3(7) . . ?
O2C C4C H4C1 109.4 . . ?
C3C C4C H4C1 109.4 . . ?
O2C C4C H4C2 109.4 . . ?
C3C C4C H4C2 109.4 . . ?
H4C1 C4C H4C2 108.0 . . ?
O1C C3C C4C 106.9(7) . . ?
O1C C3C Cs2 59.8(4) . . ?
C4C C3C Cs2 90.7(5) . . ?
O1C C3C H3C1 110.3 . . ?
C4C C3C H3C1 110.3 . . ?
Cs2 C3C H3C1 158.9 . . ?
O1C C3C H3C2 110.3 . . ?
C4C C3C H3C2 110.3 . . ?
Cs2 C3C H3C2 63.1 . . ?
H3C1 C3C H3C2 108.6 . . ?
O2C C5C C6C 110.0(7) . . ?
O2C C5C H5C1 109.7 . . ?
C6C C5C H5C1 109.7 . . ?
O2C C5C H5C2 109.7 . . ?
C6C C5C H5C2 109.7 . . ?
H5C1 C5C H5C2 108.2 . . ?
O3C C7C C8C 113.2(8) . . ?
O3C C7C Cs2 62.7(4) . . ?
C8C C7C Cs2 89.9(5) . . ?
O3C C7C H7C1 108.9 . . ?
C8C C7C H7C1 108.9 . . ?
Cs2 C7C H7C1 161.2 . . ?
O3C C7C H7C2 108.9 . . ?
C8C C7C H7C2 108.9 . . ?
Cs2 C7C H7C2 63.1 . . ?
H7C1 C7C H7C2 107.8 . . ?
C3C O1C C2C 112.3(7) . . ?
C3C O1C Cs2 98.5(5) . . ?
C2C O1C Cs2 99.7(4) . . ?
O4C C9C C10C 111.4(6) . . ?
O4C C9C H9C1 109.3 . . ?
C10C C9C H9C1 109.3 . . ?
O4C C9C H9C2 109.3 . . ?
C10C C9C H9C2 109.3 . . ?
H9C1 C9C H9C2 108.0 . . ?
O5C C10C C9C 109.1(6) . . ?
O5C C10C Cs2 59.1(4) . . ?
C9C C10C Cs2 87.2(5) . . ?
O5C C10C H10A 109.9 . . ?
C9C C10C H10A 109.9 . . ?
Cs2 C10C H10A 67.3 . . ?
O5C C10C H10B 109.9 . . ?
C9C C10C H10B 109.9 . . ?
Cs2 C10C H10B 162.6 . . ?
H10A C10C H10B 108.3 . . ?
O6C C12C C11C 110.4(7) . . ?
O6C C12C H12A 109.6 . . ?
C11C C12C H12A 109.6 . . ?
O6C C12C H12B 109.6 . . ?
C11C C12C H12B 109.6 . . ?
H12A C12C H12B 108.1 . . ?
O6C C1C C2C 109.9(8) . . ?
O6C C1C H1C1 109.7 . . ?
C2C C1C H1C1 109.7 . . ?
O6C C1C H1C2 109.7 . . ?
C2C C1C H1C2 109.7 . . ?
H1C1 C1C H1C2 108.2 . . ?
O3C C6C C5C 110.3(7) . . ?
O3C C6C H6C1 109.6 . . ?
C5C C6C H6C1 109.6 . . ?
O3C C6C H6C2 109.6 . . ?
C5C C6C H6C2 109.6 . . ?
H6C1 C6C H6C2 108.1 . . ?
O5C C11C C12C 110.9(7) . . ?
O5C C11C Cs2 57.7(4) . . ?
C12C C11C Cs2 86.6(5) . . ?
O5C C11C H11E 109.5 . . ?
C12C C11C H11E 109.5 . . ?
Cs2 C11C H11E 163.0 . . ?
O5C C11C H11F 109.4 . . ?
C12C C11C H11F 109.5 . . ?
Cs2 C11C H11F 70.0 . . ?
H11E C11C H11F 108.0 . . ?
O5B C11B C12B 112.5(10) . . ?
O5B C11B H11A 109.1 . . ?
C12B C11B H11A 109.1 . . ?
O5B C11B H11B 109.1 . . ?
C12B C11B H11B 109.1 . . ?
H11A C11B H11B 107.8 . . ?
C6B O3B C7B 113.3(9) . . ?
C6B O3B Cs3 124.6(7) . . ?
C7B O3B Cs3 117.2(6) . . ?
C6B C5B O2B 109.1(12) . . ?
C6B C5B Cs3 86.2(7) . . ?
O2B C5B Cs3 55.9(5) . . ?
C6B C5B H5B1 109.9 . . ?
O2B C5B H5B1 109.9 . . ?
Cs3 C5B H5B1 71.3 . . ?
C6B C5B H5B2 109.9 . . ?
O2B C5B H5B2 109.9 . . ?
Cs3 C5B H5B2 162.3 . . ?
H5B1 C5B H5B2 108.3 . . ?
C2B O1B C3B 117.1(11) . . ?
C2B O1B Cs3 122.4(9) . . ?
C3B O1B Cs3 120.0(9) . . ?
C8B O4B C9B 112.5(9) . . ?
C8B O4B Cs3 96.0(5) . . ?
C9B O4B Cs3 98.3(6) . . ?
C8B C7B O3B 109.4(8) . . ?
C8B C7B H7B1 109.8 . . ?
O3B C7B H7B1 109.8 . . ?
C8B C7B H7B2 109.8 . . ?
O3B C7B H7B2 109.8 . . ?
H7B1 C7B H7B2 108.2 . . ?
O4B C8B C7B 108.9(10) . . ?
O4B C8B Cs3 62.1(4) . . ?
C7B C8B Cs3 91.7(7) . . ?
O4B C8B H8B1 109.9 . . ?
C7B C8B H8B1 109.9 . . ?
Cs3 C8B H8B1 60.8 . . ?
O4B C8B H8B2 109.9 . . ?
C7B C8B H8B2 109.9 . . ?
Cs3 C8B H8B2 158.4 . . ?
H8B1 C8B H8B2 108.3 . . ?
O4B C9B C10B 107.0(8) . . ?
O4B C9B Cs3 59.4(5) . . ?
C10B C9B Cs3 85.3(7) . . ?
O4B C9B H9B1 110.3 . . ?
C10B C9B H9B1 110.3 . . ?
Cs3 C9B H9B1 163.9 . . ?
O4B C9B H9B2 110.3 . . ?
C10B C9B H9B2 110.3 . . ?
Cs3 C9B H9B2 67.6 . . ?
H9B1 C9B H9B2 108.6 . . ?
O6B C1B C2B 113.2(10) . . ?
O6B C1B Cs3 56.8(6) . . ?
C2B C1B Cs3 86.4(8) . . ?
O6B C1B H1B1 108.9 . . ?
C2B C1B H1B1 108.9 . . ?
Cs3 C1B H1B1 163.1 . . ?
O6B C1B H1B2 108.9 . . ?
C2B C1B H1B2 108.9 . . ?
Cs3 C1B H1B2 72.4 . . ?
H1B1 C1B H1B2 107.7 . . ?
C12B O6B C1B 107.2(9) . . ?
C12B O6B Cs3 102.4(7) . . ?
C1B O6B Cs3 101.0(8) . . ?
O1B C2B C1B 112.0(12) . . ?
O1B C2B H2B1 109.2 . . ?
C1B C2B H2B1 109.2 . . ?
O1B C2B H2B2 109.2 . . ?
C1B C2B H2B2 109.2 . . ?
H2B1 C2B H2B2 107.9 . . ?
C10B O5B C11B 118.7(10) . . ?
C10B O5B Cs3 123.7(8) . . ?
C11B O5B Cs3 116.5(7) . . ?
O5B C10B C9B 111.1(11) . . ?
O5B C10B H10E 109.4 . . ?
C9B C10B H10E 109.4 . . ?
O5B C10B H10F 109.4 . . ?
C9B C10B H10F 109.4 . . ?
H10E C10B H10F 108.0 . . ?
C4B O2B C5B 99.8(11) . . ?
C4B O2B Cs3 107.3(9) . . ?
C5B O2B Cs3 103.0(6) . . ?
O1B C3B C4B 115.2(14) . . ?
O1B C3B H3B1 108.5 . . ?
C4B C3B H3B1 108.5 . . ?
O1B C3B H3B2 108.5 . . ?
C4B C3B H3B2 108.5 . . ?
H3B1 C3B H3B2 107.5 . . ?
O2B C4B C3B 102.9(15) . . ?
O2B C4B Cs3 54.5(7) . . ?
C3B C4B Cs3 84.9(9) . . ?
O2B C4B H4B1 111.2 . . ?
C3B C4B H4B1 111.2 . . ?
Cs3 C4B H4B1 71.0 . . ?
O2B C4B H4B2 111.2 . . ?
C3B C4B H4B2 111.2 . . ?
Cs3 C4B H4B2 161.7 . . ?
H4B1 C4B H4B2 109.1 . . ?
O3B C6B C5B 107.9(10) . . ?
O3B C6B H6B1 110.1 . . ?
C5B C6B H6B1 110.1 . . ?
O3B C6B H6B2 110.1 . . ?
C5B C6B H6B2 110.1 . . ?
H6B1 C6B H6B2 108.4 . . ?
O6B C12B C11B 104.8(11) . . ?
O6B C12B Cs3 57.5(5) . . ?
C11B C12B Cs3 86.4(7) . . ?
O6B C12B H12C 110.8 . . ?
C11B C12B H12C 110.8 . . ?
Cs3 C12B H12C 67.7 . . ?
O6B C12B H12D 110.8 . . ?
C11B C12B H12D 110.8 . . ?
Cs3 C12B H12D 162.0 . . ?
H12C C12B H12D 108.9 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.095

# Attachment '5.CIF'

data_5
_database_code_depnum_ccdc_archive 'CCDC 727122'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H62 Cs2 O18'
_chemical_formula_weight         1072.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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                   11.0263(3)
_cell_length_b                   21.5415(5)
_cell_length_c                   10.2369(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.333(2)
_cell_angle_gamma                90.00
_cell_volume                     2411.61(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4918
_cell_measurement_theta_min      2.5493
_cell_measurement_theta_max      29.1732

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_type   multi-scan
_diffrn_measurement_device       '92mm CCD camera (sapphire) on κ-goniostat'
_exptl_absorpt_correction_T_min  0.88623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            13828
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         29.27
_reflns_number_total             5500
_reflns_number_gt                3302
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0154P)²+0.0000P] where P=(Fo²+2Fc²)/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         5500
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0413
_refine_ls_wR_factor_gt          0.0366
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_restrained_S_all      0.825
_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 0.975034(13) 0.094168(7) 0.381119(16) 0.04510(6) Uani 1 1 d . . .
C1C C 1.2970(2) 0.17955(13) 0.3952(3) 0.0633(8) Uani 1 1 d . . .
H1C1 H 1.3702 0.1780 0.4586 0.076 Uiso 1 1 calc R . .
H1C2 H 1.2991 0.2174 0.3443 0.076 Uiso 1 1 calc R . .
C2C C 1.2928(2) 0.12451(13) 0.3057(3) 0.0652(8) Uani 1 1 d . . .
H2C1 H 1.3688 0.1214 0.2677 0.078 Uiso 1 1 calc R . .
H2C2 H 1.2827 0.0868 0.3551 0.078 Uiso 1 1 calc R . .
O1C O 1.19395(15) 0.13141(8) 0.20474(18) 0.0575(5) Uani 1 1 d . . .
C3C C 1.1852(2) 0.08145(12) 0.1131(3) 0.0695(9) Uani 1 1 d . . .
H3C1 H 1.1819 0.0423 0.1594 0.083 Uiso 1 1 calc R . .
H3C2 H 1.2568 0.0810 0.0669 0.083 Uiso 1 1 calc R . .
C4C C 1.0730(3) 0.08912(13) 0.0171(3) 0.0688(8) Uani 1 1 d . . .
H4C1 H 1.0714 0.1303 -0.0213 0.083 Uiso 1 1 calc R . .
H4C2 H 1.0728 0.0590 -0.0533 0.083 Uiso 1 1 calc R . .
O2C O 0.96923(17) 0.08047(7) 0.08253(17) 0.0587(5) Uani 1 1 d . . .
C5C C 0.8588(3) 0.08811(13) -0.0031(3) 0.0677(8) Uani 1 1 d . . .
H5C1 H 0.8564 0.0594 -0.0763 0.081 Uiso 1 1 calc R . .
H5C2 H 0.8538 0.1300 -0.0380 0.081 Uiso 1 1 calc R . .
C6C C 0.7537(3) 0.07596(12) 0.0725(3) 0.0704(9) Uani 1 1 d . . .
H6C1 H 0.6786 0.0725 0.0122 0.085 Uiso 1 1 calc R . .
H6C2 H 0.7665 0.0372 0.1205 0.085 Uiso 1 1 calc R . .
O3C O 0.74389(16) 0.12532(8) 0.16137(19) 0.0615(5) Uani 1 1 d . . .
C7C C 0.6467(2) 0.11804(14) 0.2366(3) 0.0760(10) Uani 1 1 d . . .
H7C1 H 0.6590 0.0808 0.2900 0.091 Uiso 1 1 calc R . .
H7C2 H 0.5703 0.1139 0.1789 0.091 Uiso 1 1 calc R . .
C8C C 0.6417(2) 0.17351(15) 0.3231(3) 0.0769(10) Uani 1 1 d . . .
H8C1 H 0.6389 0.2111 0.2706 0.092 Uiso 1 1 calc R . .
H8C2 H 0.5687 0.1719 0.3668 0.092 Uiso 1 1 calc R . .
O4C O 0.74671(14) 0.17383(8) 0.41757(19) 0.0637(5) Uani 1 1 d . . .
C9C C 0.7536(2) 0.22675(13) 0.4986(3) 0.0751(9) Uani 1 1 d . . .
H9C1 H 0.6819 0.2290 0.5444 0.090 Uiso 1 1 calc R . .
H9C2 H 0.7562 0.2639 0.4454 0.090 Uiso 1 1 calc R . .
C10C C 0.8658(3) 0.22287(13) 0.5957(3) 0.0712(9) Uani 1 1 d . . .
H10A H 0.8663 0.2564 0.6591 0.085 Uiso 1 1 calc R . .
H10B H 0.8669 0.1838 0.6430 0.085 Uiso 1 1 calc R . .
O5C O 0.96990(16) 0.22715(7) 0.52952(17) 0.0597(5) Uani 1 1 d . . .
C11C C 1.0797(3) 0.22489(13) 0.6174(3) 0.0679(9) Uani 1 1 d . . .
H11A H 1.0853 0.1856 0.6639 0.081 Uiso 1 1 calc R . .
H11B H 1.0804 0.2579 0.6818 0.081 Uiso 1 1 calc R . .
C12C C 1.1855(2) 0.23194(12) 0.5427(3) 0.0671(9) Uani 1 1 d . . .
H12A H 1.1757 0.2692 0.4890 0.080 Uiso 1 1 calc R . .
H12B H 1.2602 0.2359 0.6033 0.080 Uiso 1 1 calc R . .
O6C O 1.19293(15) 0.17927(8) 0.46120(18) 0.0542(5) Uani 1 1 d . . .
C1B C 1.3389(2) 0.07535(10) 0.6823(3) 0.0443(7) Uani 1 1 d . . .
C2B C 1.4388(3) 0.05727(13) 0.6249(3) 0.0703(9) Uani 1 1 d . . .
H2B H 1.4297 0.0272 0.5592 0.084 Uiso 1 1 calc R . .
C3B C 1.5525(3) 0.08280(19) 0.6626(4) 0.1047(14) Uani 1 1 d . . .
H3B H 1.6198 0.0700 0.6233 0.126 Uiso 1 1 calc R . .
C4B C 1.5647(4) 0.1271(2) 0.7583(5) 0.1189(19) Uani 1 1 d . . .
H4B H 1.6411 0.1444 0.7844 0.143 Uiso 1 1 calc R . .
C5B C 1.4679(4) 0.14626(17) 0.8158(4) 0.1105(15) Uani 1 1 d . . .
H5B H 1.4774 0.1771 0.8798 0.133 Uiso 1 1 calc R . .
C6B C 1.3534(3) 0.11955(13) 0.7789(3) 0.0720(9) Uani 1 1 d . . .
H6B H 1.2869 0.1318 0.8200 0.086 Uiso 1 1 calc R . .
C7B C 1.2136(2) 0.04745(13) 0.6385(3) 0.0531(8) Uani 1 1 d . . .
O1B O 1.12883(18) 0.06256(10) 0.6986(2) 0.0888(7) Uani 1 1 d . . .
O2B O 1.20633(17) 0.01152(9) 0.5433(2) 0.0825(7) Uani 1 1 d . . .
O1W O 0.8785(3) 0.05360(14) 0.6836(3) 0.0842(8) Uani 1 1 d . . .
H2W H 0.851(3) 0.0368(14) 0.623(3) 0.089(15) Uiso 1 1 d . . .
H1W H 0.951(3) 0.0532(17) 0.685(4) 0.138(19) Uiso 1 1 d . . .


_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 O6C 3.0499(15) . ?
Cs1 O2C 3.0634(17) . ?
Cs1 O4C 3.1084(16) . ?
Cs1 O2B 3.1901(19) 3_756 ?
Cs1 O5C 3.2465(16) . ?
Cs1 O3C 3.2470(16) . ?
Cs1 O1C 3.2928(17) . ?
Cs1 O2B 3.3688(19) . ?
Cs1 O1W 3.511(3) . ?
Cs1 O1B 3.535(2) . ?
Cs1 C7B 3.620(3) . ?
Cs1 O1B 3.625(2) 3_756 ?
Cs1 H2W 3.23(3) . ?
Cs1 H1W 3.28(4) . ?
C1C O6C 1.404(3) . ?
C1C C2C 1.496(3) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C O1C 1.411(3) . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
O1C C3C 1.423(3) . ?
C3C C4C 1.488(3) . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C4C O2C 1.410(3) . ?
C4C H4C1 0.9700 . ?
C4C H4C2 0.9700 . ?
O2C C5C 1.416(3) . ?
C5C C6C 1.497(4) . ?
C5C H5C1 0.9700 . ?
C5C H5C2 0.9700 . ?
C6C O3C 1.412(3) . ?
C6C H6C1 0.9700 . ?
C6C H6C2 0.9700 . ?
O3C C7C 1.406(3) . ?
C7C C8C 1.492(3) . ?
C7C H7C1 0.9700 . ?
C7C H7C2 0.9700 . ?
C8C O4C 1.410(3) . ?
C8C H8C1 0.9700 . ?
C8C H8C2 0.9700 . ?
O4C C9C 1.406(3) . ?
C9C C10C 1.488(3) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C O5C 1.408(3) . ?
C10C H10A 0.9700 . ?
C10C H10B 0.9700 . ?
O5C C11C 1.414(3) . ?
C11C C12C 1.481(3) . ?
C11C H11A 0.9700 . ?
C11C H11B 0.9700 . ?
C12C O6C 1.417(3) . ?
C12C H12A 0.9700 . ?
C12C H12B 0.9700 . ?
C1B C6B 1.367(3) . ?
C1B C2B 1.370(3) . ?
C1B C7B 1.520(3) . ?
C2B C3B 1.378(4) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.362(5) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.347(5) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.395(4) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B O1B 1.227(3) . ?
C7B O2B 1.239(3) . ?
C7B Cs1 3.684(3) 3_756 ?
O1B Cs1 3.625(2) 3_756 ?
O2B Cs1 3.1901(19) 3_756 ?
O1W Cs1 3.668(3) 3_756 ?
O1W H2W 0.74(3) . ?
O1W H1W 0.79(3) . ?

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
O6C Cs1 O2C 103.97(5) . . ?
O6C Cs1 O4C 104.96(5) . . ?
O2C Cs1 O4C 105.00(5) . . ?
O6C Cs1 O2B 149.37(5) . 3_756 ?
O2C Cs1 O2B 103.85(5) . 3_756 ?
O4C Cs1 O2B 79.77(5) . 3_756 ?
O6C Cs1 O5C 53.42(5) . . ?
O2C Cs1 O5C 123.54(4) . . ?
O4C Cs1 O5C 52.69(4) . . ?
O2B Cs1 O5C 117.86(5) 3_756 . ?
O6C Cs1 O3C 125.72(4) . . ?
O2C Cs1 O3C 54.13(5) . . ?
O4C Cs1 O3C 52.62(5) . . ?
O2B Cs1 O3C 81.64(5) 3_756 . ?
O5C Cs1 O3C 94.75(4) . . ?
O6C Cs1 O1C 52.66(5) . . ?
O2C Cs1 O1C 53.11(4) . . ?
O4C Cs1 O1C 126.37(5) . . ?
O2B Cs1 O1C 146.41(5) 3_756 . ?
O5C Cs1 O1C 95.70(5) . . ?
O3C Cs1 O1C 97.77(5) . . ?
O6C Cs1 O2B 70.39(4) . . ?
O2C Cs1 O2B 111.03(5) . . ?
O4C Cs1 O2B 143.75(5) . . ?
O2B Cs1 O2B 87.82(5) 3_756 . ?
O5C Cs1 O2B 107.04(5) . . ?
O3C Cs1 O2B 158.21(5) . . ?
O1C Cs1 O2B 80.63(5) . . ?
O6C Cs1 O1W 103.28(6) . . ?
O2C Cs1 O1W 152.37(6) . . ?
O4C Cs1 O1W 71.95(6) . . ?
O2B Cs1 O1W 48.57(7) 3_756 . ?
O5C Cs1 O1W 77.38(6) . . ?
O3C Cs1 O1W 111.28(6) . . ?
O1C Cs1 O1W 150.49(6) . . ?
O2B Cs1 O1W 74.31(6) . . ?
O6C Cs1 O1B 66.40(5) . . ?
O2C Cs1 O1B 147.71(5) . . ?
O4C Cs1 O1B 107.27(5) . . ?
O2B Cs1 O1B 83.19(5) 3_756 . ?
O5C Cs1 O1B 76.98(5) . . ?
O3C Cs1 O1B 156.75(5) . . ?
O1C Cs1 O1B 104.59(5) . . ?
O2B Cs1 O1B 36.97(5) . . ?
O1W Cs1 O1B 45.98(6) . . ?
O6C Cs1 C7B 59.81(5) . . ?
O2C Cs1 C7B 128.32(7) . . ?
O4C Cs1 C7B 126.20(7) . . ?
O2B Cs1 C7B 92.57(5) 3_756 . ?
O5C Cs1 C7B 87.66(6) . . ?
O3C Cs1 C7B 174.21(5) . . ?
O1C Cs1 C7B 87.21(6) . . ?
O2B Cs1 C7B 20.01(5) . . ?
O1W Cs1 C7B 64.09(7) . . ?
O1B Cs1 C7B 19.71(5) . . ?
O6C Cs1 O1B 146.70(5) . 3_756 ?
O2C Cs1 O1B 73.73(5) . 3_756 ?
O4C Cs1 O1B 107.69(5) . 3_756 ?
O2B Cs1 O1B 36.88(5) 3_756 3_756 ?
O5C Cs1 O1B 154.61(5) . 3_756 ?
O3C Cs1 O1B 80.73(4) . 3_756 ?
O1C Cs1 O1B 109.64(5) . 3_756 ?
O2B Cs1 O1B 79.42(4) . 3_756 ?
O1W Cs1 O1B 81.03(6) . 3_756 ?
O1B Cs1 O1B 97.38(5) . 3_756 ?
C7B Cs1 O1B 94.84(5) . 3_756 ?
O6C Cs1 H2W 114.8(5) . . ?
O2C Cs1 H2W 140.6(5) . . ?
O4C Cs1 H2W 71.9(6) . . ?
O2B Cs1 H2W 36.9(5) 3_756 . ?
O5C Cs1 H2W 86.8(5) . . ?
O3C Cs1 H2W 103.9(5) . . ?
O1C Cs1 H2W 158.0(5) . . ?
O2B Cs1 H2W 77.7(5) . . ?
O1W Cs1 H2W 11.7(5) . . ?
O1B Cs1 H2W 54.6(5) . . ?
C7B Cs1 H2W 71.0(5) . . ?
O1B Cs1 H2W 70.4(5) 3_756 . ?
O6C Cs1 H1W 93.7(6) . . ?
O2C Cs1 H1W 158.0(6) . . ?
O4C Cs1 H1W 82.5(6) . . ?
O2B Cs1 H1W 56.5(6) 3_756 . ?
O5C Cs1 H1W 77.6(6) . . ?
O3C Cs1 H1W 124.1(6) . . ?
O1C Cs1 H1W 137.8(6) . . ?
O2B Cs1 H1W 62.5(6) . . ?
O1W Cs1 H1W 12.8(6) . . ?
O1B Cs1 H1W 33.2(6) . . ?
C7B Cs1 H1W 51.3(6) . . ?
O1B Cs1 H1W 84.3(6) 3_756 . ?
H2W Cs1 H1W 22.1(7) . . ?
O6C C1C C2C 109.2(2) . . ?
O6C C1C H1C1 109.8 . . ?
C2C C1C H1C1 109.8 . . ?
O6C C1C H1C2 109.8 . . ?
C2C C1C H1C2 109.8 . . ?
H1C1 C1C H1C2 108.3 . . ?
O1C C2C C1C 109.0(2) . . ?
O1C C2C Cs1 60.86(12) . . ?
C1C C2C Cs1 88.18(15) . . ?
O1C C2C H2C1 109.9 . . ?
C1C C2C H2C1 109.9 . . ?
Cs1 C2C H2C1 161.9 . . ?
O1C C2C H2C2 109.9 . . ?
C1C C2C H2C2 109.9 . . ?
Cs1 C2C H2C2 64.7 . . ?
H2C1 C2C H2C2 108.3 . . ?
C2C O1C C3C 112.6(2) . . ?
C2C O1C Cs1 97.17(14) . . ?
C3C O1C Cs1 100.64(14) . . ?
O1C C3C C4C 109.4(2) . . ?
O1C C3C Cs1 57.89(12) . . ?
C4C C3C Cs1 86.37(15) . . ?
O1C C3C H3C1 109.8 . . ?
C4C C3C H3C1 109.8 . . ?
Cs1 C3C H3C1 69.3 . . ?
O1C C3C H3C2 109.8 . . ?
C4C C3C H3C2 109.8 . . ?
Cs1 C3C H3C2 163.0 . . ?
H3C1 C3C H3C2 108.2 . . ?
O2C C4C C3C 109.2(2) . . ?
O2C C4C H4C1 109.8 . . ?
C3C C4C H4C1 109.8 . . ?
O2C C4C H4C2 109.8 . . ?
C3C C4C H4C2 109.8 . . ?
H4C1 C4C H4C2 108.3 . . ?
C4C O2C C5C 112.1(2) . . ?
C4C O2C Cs1 123.13(14) . . ?
C5C O2C Cs1 120.87(16) . . ?
O2C C5C C6C 108.8(2) . . ?
O2C C5C H5C1 109.9 . . ?
C6C C5C H5C1 109.9 . . ?
O2C C5C H5C2 109.9 . . ?
C6C C5C H5C2 109.9 . . ?
H5C1 C5C H5C2 108.3 . . ?
O3C C6C C5C 109.2(2) . . ?
O3C C6C Cs1 58.31(12) . . ?
C5C C6C Cs1 87.31(14) . . ?
O3C C6C H6C1 109.8 . . ?
C5C C6C H6C1 109.8 . . ?
Cs1 C6C H6C1 162.3 . . ?
O3C C6C H6C2 109.8 . . ?
C5C C6C H6C2 109.8 . . ?
Cs1 C6C H6C2 68.0 . . ?
H6C1 C6C H6C2 108.3 . . ?
C7C O3C C6C 113.3(2) . . ?
C7C O3C Cs1 100.54(15) . . ?
C6C O3C Cs1 99.97(14) . . ?
O3C C7C C8C 108.9(2) . . ?
O3C C7C Cs1 57.94(12) . . ?
C8C C7C Cs1 89.02(14) . . ?
O3C C7C H7C1 109.9 . . ?
C8C C7C H7C1 109.9 . . ?
Cs1 C7C H7C1 67.0 . . ?
O3C C7C H7C2 109.9 . . ?
C8C C7C H7C2 109.9 . . ?
Cs1 C7C H7C2 160.7 . . ?
H7C1 C7C H7C2 108.3 . . ?
O4C C8C C7C 108.7(2) . . ?
O4C C8C H8C1 109.9 . . ?
C7C C8C H8C1 109.9 . . ?
O4C C8C H8C2 109.9 . . ?
C7C C8C H8C2 109.9 . . ?
H8C1 C8C H8C2 108.3 . . ?
C9C O4C C8C 112.7(2) . . ?
C9C O4C Cs1 122.34(14) . . ?
C8C O4C Cs1 121.42(16) . . ?
O4C C9C C10C 109.0(2) . . ?
O4C C9C H9C1 109.9 . . ?
C10C C9C H9C1 109.9 . . ?
O4C C9C H9C2 109.9 . . ?
C10C C9C H9C2 109.9 . . ?
H9C1 C9C H9C2 108.3 . . ?
O5C C10C C9C 109.5(2) . . ?
O5C C10C Cs1 55.64(12) . . ?
C9C C10C Cs1 87.31(16) . . ?
O5C C10C H10A 109.8 . . ?
C9C C10C H10A 109.8 . . ?
Cs1 C10C H10A 161.4 . . ?
O5C C10C H10B 109.8 . . ?
C9C C10C H10B 109.8 . . ?
Cs1 C10C H10B 70.9 . . ?
H10A C10C H10B 108.2 . . ?
C10C O5C C11C 112.1(2) . . ?
C10C O5C Cs1 103.38(14) . . ?
C11C O5C Cs1 101.68(13) . . ?
O5C C11C C12C 109.6(2) . . ?
O5C C11C Cs1 56.91(11) . . ?
C12C C11C Cs1 86.71(15) . . ?
O5C C11C H11A 109.8 . . ?
C12C C11C H11A 109.8 . . ?
Cs1 C11C H11A 70.1 . . ?
O5C C11C H11B 109.8 . . ?
C12C C11C H11B 109.8 . . ?
Cs1 C11C H11B 162.4 . . ?
H11A C11C H11B 108.2 . . ?
O6C C12C C11C 109.3(2) . . ?
O6C C12C H12A 109.8 . . ?
C11C C12C H12A 109.8 . . ?
O6C C12C H12B 109.8 . . ?
C11C C12C H12B 109.8 . . ?
H12A C12C H12B 108.3 . . ?
C1C O6C C12C 113.1(2) . . ?
C1C O6C Cs1 122.50(15) . . ?
C12C O6C Cs1 122.46(15) . . ?
C6B C1B C2B 118.8(2) . . ?
C6B C1B C7B 120.5(3) . . ?
C2B C1B C7B 120.7(3) . . ?
C1B C2B C3B 121.3(3) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B H2B 119.4 . . ?
C4B C3B C2B 118.9(4) . . ?
C4B C3B H3B 120.5 . . ?
C2B C3B H3B 120.5 . . ?
C5B C4B C3B 121.2(4) . . ?
C5B C4B H4B 119.4 . . ?
C3B C4B H4B 119.4 . . ?
C4B C5B C6B 119.6(4) . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B H5B 120.2 . . ?
C1B C6B C5B 120.1(3) . . ?
C1B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
O1B C7B O2B 125.7(3) . . ?
O1B C7B C1B 117.9(3) . . ?
O2B C7B C1B 116.4(3) . . ?
O1B C7B Cs1 76.24(16) . . ?
O2B C7B Cs1 68.47(15) . . ?
C1B C7B Cs1 130.80(15) . . ?
O1B C7B Cs1 77.63(16) . 3_756 ?
O2B C7B Cs1 57.33(15) . 3_756 ?
C1B C7B Cs1 145.98(16) . 3_756 ?
Cs1 C7B Cs1 80.66(5) . 3_756 ?
C7B O1B Cs1 84.06(17) . . ?
C7B O1B Cs1 83.06(17) . 3_756 ?
Cs1 O1B Cs1 82.62(5) . 3_756 ?
C7B O2B Cs1 103.58(18) . 3_756 ?
C7B O2B Cs1 91.52(16) . . ?
Cs1 O2B Cs1 92.18(5) 3_756 . ?
Cs1 O1W Cs1 82.34(6) . 3_756 ?
Cs1 O1W H2W 62(3) . . ?
Cs1 O1W H2W 65(2) 3_756 . ?
Cs1 O1W H1W 67(3) . . ?
Cs1 O1W H1W 62(3) 3_756 . ?
H2W O1W H1W 108(4) . . ?

_diffrn_measured_fraction_theta_max 0.837
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.057

# Attachment '6-REV.CIF'

data_6
_database_code_depnum_ccdc_archive 'CCDC 727123'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H168 Cs4 O53'
_chemical_formula_weight         2701.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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                   27.2991(4)
_cell_length_b                   10.4306(2)
_cell_length_c                   22.0035(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.003(2)
_cell_angle_gamma                90.00
_cell_volume                     6150.23(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(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          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_type   multi-scan
_diffrn_measurement_device       '92mm CCD camera (sapphire) on κ-goniostat'
_exptl_absorpt_correction_T_min  0.89390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            146555
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         29.42
_reflns_number_total             15581
_reflns_number_gt                9403
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15581
_refine_ls_number_parameters     688
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.005262(11) 0.38298(3) 0.094257(15) 0.04599(12) Uani 1 1 d . . .
O1 O 0.00400(15) 0.0859(4) 0.0793(2) 0.0658(11) Uani 1 1 d . . .
O2 O 0.09720(14) 0.1819(4) 0.1477(2) 0.0646(11) Uani 1 1 d . . .
O3 O 0.09808(15) 0.4323(4) 0.2010(2) 0.0682(11) Uani 1 1 d . . .
O4 O 0.00514(15) 0.5203(4) 0.22765(19) 0.0678(11) Uani 1 1 d . . .
O5 O -0.08584(14) 0.4354(4) 0.15560(19) 0.0629(10) Uani 1 1 d . . .
O6 O -0.08542(15) 0.1858(4) 0.10885(19) 0.0615(10) Uani 1 1 d . . .
C1 C -0.0836(3) 0.0903(6) 0.0631(3) 0.0749(19) Uani 1 1 d . . .
H1A H -0.0833 0.1307 0.0235 0.090 Uiso 1 1 calc R . .
H1B H -0.1129 0.0360 0.0587 0.090 Uiso 1 1 calc R . .
C2 C -0.0377(2) 0.0116(6) 0.0819(3) 0.0704(17) Uani 1 1 d . . .
H2A H -0.0360 -0.0201 0.1237 0.084 Uiso 1 1 calc R . .
H2B H -0.0387 -0.0615 0.0544 0.084 Uiso 1 1 calc R . .
C3 C 0.0502(2) 0.0152(6) 0.0939(3) 0.0687(17) Uani 1 1 d . . .
H3A H 0.0506 -0.0518 0.0634 0.082 Uiso 1 1 calc R . .
H3B H 0.0531 -0.0248 0.1342 0.082 Uiso 1 1 calc R . .
C4 C 0.0921(2) 0.1033(6) 0.0939(3) 0.0714(18) Uani 1 1 d . . .
H4A H 0.1226 0.0552 0.0944 0.086 Uiso 1 1 calc R . .
H4B H 0.0859 0.1561 0.0570 0.086 Uiso 1 1 calc R . .
C5 C 0.1368(2) 0.2690(7) 0.1541(3) 0.0725(18) Uani 1 1 d . . .
H5A H 0.1324 0.3258 0.1186 0.087 Uiso 1 1 calc R . .
H5B H 0.1680 0.2233 0.1564 0.087 Uiso 1 1 calc R . .
C6 C 0.1380(2) 0.3444(7) 0.2113(3) 0.0749(19) Uani 1 1 d . . .
H6A H 0.1349 0.2877 0.2453 0.090 Uiso 1 1 calc R . .
H6B H 0.1694 0.3899 0.2220 0.090 Uiso 1 1 calc R . .
C7 C 0.0930(2) 0.5065(7) 0.2542(3) 0.0761(19) Uani 1 1 d . . .
H7A H 0.1231 0.5562 0.2682 0.091 Uiso 1 1 calc R . .
H7B H 0.0882 0.4499 0.2876 0.091 Uiso 1 1 calc R . .
C8 C 0.0505(3) 0.5917(6) 0.2382(3) 0.0768(19) Uani 1 1 d . . .
H8A H 0.0503 0.6524 0.2716 0.092 Uiso 1 1 calc R . .
H8B H 0.0531 0.6397 0.2012 0.092 Uiso 1 1 calc R . .
C9 C -0.0378(3) 0.5981(7) 0.2146(4) 0.080(2) Uani 1 1 d . . .
H9A H -0.0381 0.6459 0.1767 0.096 Uiso 1 1 calc R . .
H9B H -0.0378 0.6588 0.2480 0.096 Uiso 1 1 calc R . .
C10 C -0.0825(3) 0.5151(8) 0.2077(3) 0.083(2) Uani 1 1 d . . .
H10A H -0.0807 0.4628 0.2445 0.100 Uiso 1 1 calc R . .
H10B H -0.1122 0.5680 0.2034 0.100 Uiso 1 1 calc R . .
C11 C -0.1287(2) 0.3558(7) 0.1462(4) 0.0745(19) Uani 1 1 d . . .
H11A H -0.1585 0.4082 0.1375 0.089 Uiso 1 1 calc R . .
H11B H -0.1294 0.3065 0.1834 0.089 Uiso 1 1 calc R . .
C12 C -0.1274(2) 0.2686(7) 0.0940(3) 0.0738(18) Uani 1 1 d . . .
H12A H -0.1578 0.2182 0.0854 0.089 Uiso 1 1 calc R . .
H12B H -0.1252 0.3178 0.0572 0.089 Uiso 1 1 calc R . .
C4T C -0.22091(17) 0.7222(5) 0.0801(2) 0.0442(12) Uani 1 1 d . . .
C2T C -0.13323(18) 0.7460(5) 0.0842(3) 0.0554(14) Uani 1 1 d . . .
H2T H -0.1035 0.7880 0.0998 0.067 Uiso 1 1 calc R . .
C6T C -0.1775(2) 0.5854(6) 0.0208(3) 0.0585(14) Uani 1 1 d . . .
H6T H -0.1783 0.5168 -0.0064 0.070 Uiso 1 1 calc R . .
C8T C -0.2680(2) 0.7707(6) 0.0980(3) 0.0563(14) Uani 1 1 d . . .
C3T C -0.17637(18) 0.7840(5) 0.1033(3) 0.0526(13) Uani 1 1 d . . .
H3T H -0.1755 0.8506 0.1316 0.063 Uiso 1 1 calc R . .
O3T O -0.30817(13) 0.7131(4) 0.0698(2) 0.0686(12) Uani 1 1 d . . .
C7T C -0.0852(2) 0.6039(7) 0.0219(3) 0.0626(17) Uani 1 1 d . . .
O1T O -0.04651(16) 0.6647(5) 0.0443(3) 0.0900(16) Uani 1 1 d . . .
C5T C -0.22107(19) 0.6245(6) 0.0390(3) 0.0588(15) Uani 1 1 d . . .
H5T H -0.2509 0.5834 0.0228 0.071 Uiso 1 1 calc R . .
O4T O -0.26754(17) 0.8541(5) 0.1364(3) 0.0876(15) Uani 1 1 d . . .
C1T C -0.13328(18) 0.6473(5) 0.0426(2) 0.0451(12) Uani 1 1 d . . .
O2T O -0.08838(18) 0.5158(6) -0.0144(3) 0.0937(16) Uani 1 1 d . . .
C2R C 0.5751(2) 0.8039(7) 0.0382(3) 0.0664(17) Uani 1 1 d . . .
C1R C 0.53606(19) 0.9053(5) 0.0181(3) 0.0524(13) Uani 1 1 d . . .
O1R O 0.61779(15) 0.8471(5) 0.0632(2) 0.0820(14) Uani 1 1 d . . .
O2R O 0.56470(19) 0.6907(5) 0.0301(3) 0.117(2) Uani 1 1 d . . .
C4R C 0.4871(2) 0.8740(6) 0.0008(3) 0.0646(16) Uani 1 1 d . . .
H4R H 0.4776 0.7883 0.0009 0.077 Uiso 1 1 calc R . .
C3R C 0.54949(19) 1.0325(6) 0.0169(3) 0.0597(15) Uani 1 1 d . . .
H3R H 0.5829 1.0561 0.0280 0.072 Uiso 1 1 calc R . .
Cs2 Cs 0.662565(14) 0.18857(4) 0.831654(18) 0.06274(14) Uani 1 1 d . . .
O7 O 0.7875(3) 0.1230(12) 0.8148(5) 0.181(4) Uani 1 1 d D . .
O8 O 0.7682(4) 0.3699(15) 0.8524(9) 0.320(11) Uani 1 1 d D . .
O9 O 0.6822(4) 0.4732(8) 0.7741(5) 0.181(3) Uani 1 1 d D . .
O10 O 0.6060(4) 0.3349(11) 0.6995(5) 0.192(4) Uani 1 1 d D . .
O11 O 0.6101(3) 0.0643(11) 0.6985(5) 0.181(4) Uani 1 1 d D . .
O12 O 0.7117(4) -0.0077(8) 0.7355(4) 0.167(3) Uani 1 1 d D . .
C13 C 0.7585(5) -0.0515(14) 0.7533(7) 0.178(6) Uani 1 1 d D . .
H13A H 0.7674 -0.1024 0.7201 0.213 Uiso 1 1 calc R . .
H13B H 0.7599 -0.1069 0.7889 0.213 Uiso 1 1 calc R . .
C14 C 0.7942(6) 0.0492(18) 0.7688(9) 0.215(9) Uani 1 1 d D . .
H14A H 0.8272 0.0112 0.7792 0.259 Uiso 1 1 calc R . .
H14B H 0.7935 0.1023 0.7324 0.259 Uiso 1 1 calc R . .
C15 C 0.8235(4) 0.2160(14) 0.8383(7) 0.164(6) Uani 1 1 d D . .
H15A H 0.8326 0.2632 0.8041 0.197 Uiso 1 1 calc R . .
H15B H 0.8533 0.1736 0.8605 0.197 Uiso 1 1 calc R . .
C16 C 0.8052(6) 0.306(2) 0.8801(9) 0.294(15) Uani 1 1 d D . .
H16A H 0.7956 0.2587 0.9139 0.353 Uiso 1 1 calc R . .
H16B H 0.8319 0.3644 0.8975 0.353 Uiso 1 1 calc R . .
C17 C 0.7583(7) 0.4889(14) 0.8554(7) 0.280(16) Uani 1 1 d D . .
H17A H 0.7881 0.5362 0.8513 0.336 Uiso 1 1 calc R . .
H17B H 0.7522 0.5056 0.8967 0.336 Uiso 1 1 calc R . .
C18 C 0.7174(5) 0.5421(12) 0.8120(8) 0.230(11) Uani 1 1 d D . .
H18A H 0.6995 0.5970 0.8359 0.276 Uiso 1 1 calc R . .
H18B H 0.7321 0.5984 0.7854 0.276 Uiso 1 1 calc R . .
C19 C 0.6490(4) 0.5264(10) 0.7244(6) 0.136(4) Uani 1 1 d D . .
H19A H 0.6231 0.5734 0.7396 0.163 Uiso 1 1 calc R . .
H19B H 0.6665 0.5856 0.7021 0.163 Uiso 1 1 calc R . .
C20 C 0.6277(6) 0.4285(14) 0.6851(8) 0.188(7) Uani 1 1 d D . .
H20A H 0.6043 0.4702 0.6523 0.226 Uiso 1 1 calc R . .
H20B H 0.6543 0.3955 0.6660 0.226 Uiso 1 1 calc R . .
C21 C 0.5773(6) 0.2516(19) 0.6600(7) 0.234(10) Uani 1 1 d D . .
H21A H 0.5482 0.2325 0.6777 0.280 Uiso 1 1 calc R . .
H21B H 0.5655 0.2977 0.6218 0.280 Uiso 1 1 calc R . .
C22 C 0.5956(10) 0.138(2) 0.6444(9) 0.39(3) Uani 1 1 d D . .
H22A H 0.6241 0.1522 0.6248 0.462 Uiso 1 1 calc R . .
H22B H 0.5703 0.0924 0.6154 0.462 Uiso 1 1 calc R . .
C23 C 0.6342(5) -0.0340(14) 0.6706(7) 0.191(7) Uani 1 1 d D . .
H23A H 0.6479 0.0005 0.6365 0.229 Uiso 1 1 calc R . .
H23B H 0.6105 -0.1010 0.6547 0.229 Uiso 1 1 calc R . .
C24 C 0.6733(6) -0.0848(11) 0.7172(7) 0.165(6) Uani 1 1 d D . .
H24A H 0.6593 -0.1076 0.7530 0.198 Uiso 1 1 calc R . .
H24B H 0.6855 -0.1630 0.7014 0.198 Uiso 1 1 calc R . .
O13 O 0.6910(7) -0.1016(10) 0.8908(6) 0.241(7) Uani 1 1 d D . .
O14 O 0.7312(4) 0.1015(13) 0.9605(6) 0.218(6) Uani 1 1 d D . .
O15 O 0.6716(7) 0.294(2) 0.9788(7) 0.282(9) Uani 1 1 d D . .
O16 O 0.6025(5) 0.4095(12) 0.8902(9) 0.239(6) Uani 1 1 d D . .
O17 O 0.5420(3) 0.2129(19) 0.8197(5) 0.275(10) Uani 1 1 d D . .
O18 O 0.5762(7) -0.0372(14) 0.8514(8) 0.315(10) Uani 1 1 d D . .
C25 C 0.7389(7) -0.057(3) 0.9272(10) 0.238(10) Uiso 1 1 d D . .
H25A H 0.7635 -0.1248 0.9304 0.285 Uiso 1 1 calc R . .
H25B H 0.7509 0.0159 0.9069 0.285 Uiso 1 1 calc R . .
C26 C 0.7319(12) -0.022(2) 0.9858(11) 0.72(6) Uani 1 1 d D . .
H26A H 0.7600 -0.0398 1.0190 0.865 Uiso 1 1 calc R . .
H26B H 0.7005 -0.0500 0.9961 0.865 Uiso 1 1 calc R . .
C27 C 0.7229(6) 0.154(2) 1.0164(8) 0.35(3) Uani 1 1 d D . .
H27A H 0.7507 0.1318 1.0492 0.415 Uiso 1 1 calc R . .
H27B H 0.6930 0.1159 1.0265 0.415 Uiso 1 1 calc R . .
C28 C 0.7172(9) 0.291(2) 1.0143(12) 0.37(3) Uani 1 1 d D . .
H28A H 0.7179 0.3278 1.0549 0.444 Uiso 1 1 calc R . .
H28B H 0.7420 0.3325 0.9947 0.444 Uiso 1 1 calc R . .
C29 C 0.6548(8) 0.409(3) 0.9840(12) 0.31(2) Uani 1 1 d D . .
H29A H 0.6799 0.4688 0.9758 0.366 Uiso 1 1 calc R . .
H29B H 0.6519 0.4209 1.0269 0.366 Uiso 1 1 calc R . .
C30 C 0.6098(7) 0.4452(16) 0.9476(9) 0.225(13) Uani 1 1 d D . .
H30A H 0.5830 0.4107 0.9661 0.270 Uiso 1 1 calc R . .
H30B H 0.6073 0.5379 0.9488 0.270 Uiso 1 1 calc R . .
C31 C 0.5572(8) 0.4289(19) 0.8487(10) 0.312(18) Uani 1 1 d D . .
H31A H 0.5644 0.4459 0.8080 0.374 Uiso 1 1 calc R . .
H31B H 0.5412 0.5047 0.8614 0.374 Uiso 1 1 calc R . .
C32 C 0.5219(5) 0.322(2) 0.8436(7) 0.228(11) Uani 1 1 d D . .
H32A H 0.5147 0.3027 0.8842 0.274 Uiso 1 1 calc R . .
H32B H 0.4909 0.3461 0.8166 0.274 Uiso 1 1 calc R . .
C33 C 0.5135(7) 0.106(2) 0.8314(9) 0.37(3) Uani 1 1 d D . .
H33A H 0.4792 0.1158 0.8099 0.443 Uiso 1 1 calc R . .
H33B H 0.5137 0.0993 0.8754 0.443 Uiso 1 1 calc R . .
C34 C 0.5352(9) -0.006(3) 0.8099(12) 0.532(14) Uani 1 1 d D . .
H34A H 0.5114 -0.0766 0.8055 0.639 Uiso 1 1 calc R . .
H34B H 0.5438 0.0100 0.7699 0.639 Uiso 1 1 calc R . .
C35 C 0.6054(8) -0.1536(19) 0.8624(10) 0.245(10) Uiso 1 1 d D . .
H35A H 0.6119 -0.1810 0.8226 0.294 Uiso 1 1 calc R . .
H35B H 0.5838 -0.2180 0.8752 0.294 Uiso 1 1 calc R . .
C36 C 0.6524(7) -0.161(2) 0.9055(10) 0.233(8) Uiso 1 1 d D . .
H36A H 0.6473 -0.1277 0.9449 0.279 Uiso 1 1 calc R . .
H36B H 0.6610 -0.2512 0.9117 0.279 Uiso 1 1 calc R . .
O1W O 0.05638(18) 0.6974(4) 0.0686(3) 0.0937(16) Uani 1 1 d . . .
O2W O 0.7805(3) 0.0865(10) 0.1749(4) 0.093(3) Uani 0.50 1 d P . .
O3W O 0.7218(6) 0.2549(15) 0.1828(9) 0.161(6) Uani 0.50 1 d P . .
O4W O 0.4885(5) 0.5413(16) -0.0314(8) 0.158(6) Uani 0.50 1 d P . .


_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 O5 3.096(4) . ?
Cs1 O1 3.115(4) . ?
Cs1 O3 3.151(4) . ?
Cs1 O4 3.267(4) . ?
Cs1 O6 3.281(4) . ?
Cs1 O2T 3.298(5) 3_565 ?
Cs1 O2 3.310(4) . ?
Cs1 O1T 3.354(5) . ?
Cs1 O2T 3.440(5) . ?
Cs1 O1T 3.482(5) 3_565 ?
Cs1 C7T 3.528(5) . ?
Cs1 O1W 3.650(5) . ?
O1 C2 1.388(7) . ?
O1 C3 1.443(7) . ?
O2 C5 1.398(7) . ?
O2 C4 1.424(8) . ?
O3 C6 1.409(7) . ?
O3 C7 1.432(8) . ?
O4 C9 1.410(7) . ?
O4 C8 1.424(7) . ?
O5 C10 1.405(8) . ?
O5 C11 1.417(8) . ?
O6 C12 1.422(7) . ?
O6 C1 1.424(8) . ?
C1 C2 1.487(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.469(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.479(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.452(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.480(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.472(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4T C5T 1.362(8) . ?
C4T C3T 1.384(7) . ?
C4T C8T 1.503(7) . ?
C2T C1T 1.377(8) . ?
C2T C3T 1.382(7) . ?
C2T H2T 0.9300 . ?
C6T C1T 1.373(8) . ?
C6T C5T 1.387(7) . ?
C6T H6T 0.9300 . ?
C8T O4T 1.210(8) . ?
C8T O3T 1.299(7) . ?
C3T H3T 0.9300 . ?
C7T O2T 1.209(8) . ?
C7T O1T 1.250(8) . ?
C7T C1T 1.538(7) . ?
C7T Cs1 3.666(6) 3_565 ?
O1T Cs1 3.482(5) 3_565 ?
C5T H5T 0.9300 . ?
O2T Cs1 3.298(5) 3_565 ?
C2R O2R 1.220(8) . ?
C2R O1R 1.271(8) . ?
C2R C1R 1.507(8) . ?
C1R C4R 1.358(8) . ?
C1R C3R 1.378(8) . ?
C4R C3R 1.397(8) 3_675 ?
C4R H4R 0.9300 . ?
C3R C4R 1.397(8) 3_675 ?
C3R H3R 0.9300 . ?
Cs2 O14 3.216(10) . ?
Cs2 O16 3.235(10) . ?
Cs2 O11 3.272(8) . ?
Cs2 O17 3.262(9) . ?
Cs2 O13 3.328(11) . ?
Cs2 O9 3.311(8) . ?
Cs2 O10 3.385(9) . ?
Cs2 O15 3.385(13) . ?
Cs2 O12 3.400(8) . ?
Cs2 O18 3.418(13) . ?
Cs2 O8 3.405(13) . ?
Cs2 O7 3.566(8) . ?
O7 C14 1.313(13) . ?
O7 C15 1.409(12) . ?
O8 C17 1.274(15) . ?
O8 C16 1.267(16) . ?
O9 C18 1.354(12) . ?
O9 C19 1.395(10) . ?
O10 C20 1.215(12) . ?
O10 C21 1.364(14) . ?
O11 C22 1.408(16) . ?
O11 C23 1.419(12) . ?
O12 C24 1.321(11) . ?
O12 C13 1.343(11) . ?
C13 C14 1.429(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.467(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.435(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.392(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.359(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.434(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O13 C36 1.317(14) . ?
O13 C25 1.471(15) . ?
O14 C26 1.404(18) . ?
O14 C27 1.404(17) . ?
O14 C25 1.84(3) . ?
O15 C29 1.296(17) . ?
O15 C28 1.338(17) . ?
O16 C30 1.296(14) . ?
O16 C31 1.406(16) . ?
O17 C32 1.410(16) . ?
O17 C33 1.408(17) . ?
O18 C34 1.342(17) . ?
O18 C35 1.447(15) . ?
C25 C26 1.388(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.438(18) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.384(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.462(16) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.435(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.443(15) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O1W Cs1 3.751(6) 3_565 ?
O4W O4W 1.65(3) 3_665 ?

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
O5 Cs1 O1 103.19(11) . . ?
O5 Cs1 O3 104.16(11) . . ?
O1 Cs1 O3 103.43(11) . . ?
O5 Cs1 O4 52.57(10) . . ?
O1 Cs1 O4 121.96(11) . . ?
O3 Cs1 O4 52.93(10) . . ?
O5 Cs1 O6 52.00(11) . . ?
O1 Cs1 O6 52.66(10) . . ?
O3 Cs1 O6 122.94(11) . . ?
O4 Cs1 O6 93.26(10) . . ?
O5 Cs1 O2T 150.16(12) . 3_565 ?
O1 Cs1 O2T 104.88(12) . 3_565 ?
O3 Cs1 O2T 78.93(13) . 3_565 ?
O4 Cs1 O2T 117.22(13) . 3_565 ?
O6 Cs1 O2T 149.49(12) . 3_565 ?
O5 Cs1 O2 125.10(10) . . ?
O1 Cs1 O2 53.10(10) . . ?
O3 Cs1 O2 52.52(11) . . ?
O4 Cs1 O2 95.14(10) . . ?
O6 Cs1 O2 95.92(10) . . ?
O2T Cs1 O2 80.78(11) 3_565 . ?
O5 Cs1 O1T 70.40(11) . . ?
O1 Cs1 O1T 147.29(13) . . ?
O3 Cs1 O1T 109.25(13) . . ?
O4 Cs1 O1T 80.64(12) . . ?
O6 Cs1 O1T 107.62(11) . . ?
O2T Cs1 O1T 80.49(11) 3_565 . ?
O2 Cs1 O1T 156.24(11) . . ?
O5 Cs1 O2T 71.31(11) . . ?
O1 Cs1 O2T 109.60(13) . . ?
O3 Cs1 O2T 146.85(13) . . ?
O4 Cs1 O2T 108.64(11) . . ?
O6 Cs1 O2T 81.14(12) . . ?
O2T Cs1 O2T 89.79(11) 3_565 . ?
O2 Cs1 O2T 156.14(11) . . ?
O1T Cs1 O2T 37.69(14) . . ?
O5 Cs1 O1T 145.88(11) . 3_565 ?
O1 Cs1 O1T 76.36(12) . 3_565 ?
O3 Cs1 O1T 109.13(11) . 3_565 ?
O4 Cs1 O1T 154.89(12) . 3_565 ?
O6 Cs1 O1T 111.85(11) . 3_565 ?
O2T Cs1 O1T 37.67(13) 3_565 3_565 ?
O2 Cs1 O1T 82.55(11) . 3_565 ?
O1T Cs1 O1T 91.43(11) . 3_565 ?
O2T Cs1 O1T 76.75(11) . 3_565 ?
O5 Cs1 C7T 61.98(12) . . ?
O1 Cs1 C7T 127.55(15) . . ?
O3 Cs1 C7T 128.59(16) . . ?
O4 Cs1 C7T 89.91(14) . . ?
O6 Cs1 C7T 88.72(13) . . ?
O2T Cs1 C7T 92.50(13) 3_565 . ?
O2 Cs1 C7T 172.92(12) . . ?
O1T Cs1 C7T 20.73(14) . . ?
O2T Cs1 C7T 19.93(14) . . ?
O1T Cs1 C7T 90.77(13) 3_565 . ?
O5 Cs1 O1W 105.74(11) . . ?
O1 Cs1 O1W 150.94(11) . . ?
O3 Cs1 O1W 72.05(12) . . ?
O4 Cs1 O1W 79.10(12) . . ?
O6 Cs1 O1W 153.68(10) . . ?
O2T Cs1 O1W 46.19(13) 3_565 . ?
O2 Cs1 O1W 109.75(10) . . ?
O1T Cs1 O1W 46.50(11) . . ?
O2T Cs1 O1W 77.64(13) . . ?
O1T Cs1 O1W 78.22(13) 3_565 . ?
C7T Cs1 O1W 66.33(14) . . ?
C2 O1 C3 113.2(5) . . ?
C2 O1 Cs1 122.9(3) . . ?
C3 O1 Cs1 119.6(3) . . ?
C5 O2 C4 114.2(5) . . ?
C5 O2 Cs1 98.2(3) . . ?
C4 O2 Cs1 97.1(3) . . ?
C6 O3 C7 114.4(5) . . ?
C6 O3 Cs1 120.0(4) . . ?
C7 O3 Cs1 120.5(3) . . ?
C9 O4 C8 113.3(5) . . ?
C9 O4 Cs1 102.3(3) . . ?
C8 O4 Cs1 103.1(3) . . ?
C10 O5 C11 112.9(5) . . ?
C10 O5 Cs1 121.9(4) . . ?
C11 O5 Cs1 122.8(4) . . ?
C12 O6 C1 113.4(5) . . ?
C12 O6 Cs1 100.7(3) . . ?
C1 O6 Cs1 103.9(3) . . ?
O6 C1 C2 109.3(5) . . ?
O6 C1 Cs1 55.2(3) . . ?
C2 C1 Cs1 85.5(3) . . ?
O6 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
Cs1 C1 H1A 72.8 . . ?
O6 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
Cs1 C1 H1B 162.5 . . ?
H1A C1 H1B 108.3 . . ?
O1 C2 C1 109.5(5) . . ?
O1 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O1 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
O1 C3 C4 109.1(5) . . ?
O1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 108.3(5) . . ?
O2 C4 Cs1 60.9(3) . . ?
C3 C4 Cs1 89.6(3) . . ?
O2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
Cs1 C4 H4A 160.3 . . ?
O2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
Cs1 C4 H4B 63.3 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 C6 108.9(5) . . ?
O2 C5 Cs1 60.2(3) . . ?
C6 C5 Cs1 89.7(3) . . ?
O2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
Cs1 C5 H5A 64.1 . . ?
O2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
Cs1 C5 H5B 160.4 . . ?
H5A C5 H5B 108.3 . . ?
O3 C6 C5 108.6(5) . . ?
O3 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
O3 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
O3 C7 C8 109.3(5) . . ?
O3 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O3 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O4 C8 C7 110.4(5) . . ?
O4 C8 Cs1 55.8(3) . . ?
C7 C8 Cs1 88.3(4) . . ?
O4 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
Cs1 C8 H8A 160.9 . . ?
O4 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
Cs1 C8 H8B 70.4 . . ?
H8A C8 H8B 108.1 . . ?
O4 C9 C10 108.7(6) . . ?
O4 C9 Cs1 56.6(3) . . ?
C10 C9 Cs1 86.7(4) . . ?
O4 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
Cs1 C9 H9A 70.1 . . ?
O4 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
Cs1 C9 H9B 162.2 . . ?
H9A C9 H9B 108.3 . . ?
O5 C10 C9 110.7(5) . . ?
O5 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O5 C11 C12 109.5(5) . . ?
O5 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
O5 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
O6 C12 C11 109.5(5) . . ?
O6 C12 Cs1 57.8(3) . . ?
C11 C12 Cs1 88.2(3) . . ?
O6 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
Cs1 C12 H12A 161.4 . . ?
O6 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
Cs1 C12 H12B 68.0 . . ?
H12A C12 H12B 108.2 . . ?
C5T C4T C3T 118.9(4) . . ?
C5T C4T C8T 122.1(5) . . ?
C3T C4T C8T 118.8(5) . . ?
C1T C2T C3T 121.6(5) . . ?
C1T C2T H2T 119.2 . . ?
C3T C2T H2T 119.2 . . ?
C1T C6T C5T 120.3(5) . . ?
C1T C6T H6T 119.8 . . ?
C5T C6T H6T 119.8 . . ?
O4T C8T O3T 124.2(5) . . ?
O4T C8T C4T 121.9(6) . . ?
O3T C8T C4T 113.9(5) . . ?
C2T C3T C4T 119.6(5) . . ?
C2T C3T H3T 120.2 . . ?
C4T C3T H3T 120.2 . . ?
O2T C7T O1T 126.6(5) . . ?
O2T C7T C1T 117.5(6) . . ?
O1T C7T C1T 116.0(6) . . ?
O2T C7T Cs1 75.9(4) . . ?
O1T C7T Cs1 71.8(3) . . ?
C1T C7T Cs1 128.4(3) . . ?
O2T C7T Cs1 63.0(3) . 3_565 ?
O1T C7T Cs1 71.7(3) . 3_565 ?
C1T C7T Cs1 148.4(3) . 3_565 ?
Cs1 C7T Cs1 83.14(11) . 3_565 ?
C7T O1T Cs1 87.5(4) . . ?
C7T O1T Cs1 88.3(4) . 3_565 ?
Cs1 O1T Cs1 88.57(11) . 3_565 ?
C4T C5T C6T 121.2(5) . . ?
C4T C5T H5T 119.4 . . ?
C6T C5T H5T 119.4 . . ?
C2T C1T C6T 118.3(4) . . ?
C2T C1T C7T 121.6(5) . . ?
C6T C1T C7T 120.1(5) . . ?
C7T O2T Cs1 97.9(4) . 3_565 ?
C7T O2T Cs1 84.1(4) . . ?
Cs1 O2T Cs1 90.21(11) 3_565 . ?
O2R C2R O1R 125.1(6) . . ?
O2R C2R C1R 120.2(6) . . ?
O1R C2R C1R 114.7(6) . . ?
C4R C1R C3R 118.5(5) . . ?
C4R C1R C2R 121.2(6) . . ?
C3R C1R C2R 120.3(5) . . ?
C1R C4R C3R 121.6(6) . 3_675 ?
C1R C4R H4R 119.2 . . ?
C3R C4R H4R 119.2 3_675 . ?
C1R C3R C4R 119.9(5) . 3_675 ?
C1R C3R H3R 120.0 . . ?
C4R C3R H3R 120.0 3_675 . ?
O14 Cs2 O16 96.0(4) . . ?
O14 Cs2 O11 139.4(4) . . ?
O16 Cs2 O11 118.1(4) . . ?
O14 Cs2 O17 120.1(3) . . ?
O16 Cs2 O17 52.9(4) . . ?
O11 Cs2 O17 72.3(3) . . ?
O14 Cs2 O13 49.1(4) . . ?
O16 Cs2 O13 126.2(4) . . ?
O11 Cs2 O13 91.1(4) . . ?
O17 Cs2 O13 105.0(5) . . ?
O14 Cs2 O9 118.7(3) . . ?
O16 Cs2 O9 69.2(3) . . ?
O11 Cs2 O9 95.0(3) . . ?
O17 Cs2 O9 97.7(4) . . ?
O13 Cs2 O9 157.3(4) . . ?
O14 Cs2 O10 168.0(3) . . ?
O16 Cs2 O10 80.7(4) . . ?
O11 Cs2 O10 50.2(3) . . ?
O17 Cs2 O10 66.9(3) . . ?
O13 Cs2 O10 141.3(3) . . ?
O9 Cs2 O10 49.3(3) . . ?
O14 Cs2 O15 47.5(5) . . ?
O16 Cs2 O15 48.5(5) . . ?
O11 Cs2 O15 157.7(4) . . ?
O17 Cs2 O15 86.6(4) . . ?
O13 Cs2 O15 87.3(5) . . ?
O9 Cs2 O15 94.9(4) . . ?
O10 Cs2 O15 127.8(5) . . ?
O14 Cs2 O12 98.4(3) . . ?
O16 Cs2 O12 165.3(4) . . ?
O11 Cs2 O12 50.3(2) . . ?
O17 Cs2 O12 120.6(3) . . ?
O13 Cs2 O12 66.8(2) . . ?
O9 Cs2 O12 100.9(2) . . ?
O10 Cs2 O12 84.6(3) . . ?
O15 Cs2 O12 145.7(5) . . ?
O14 Cs2 O18 89.6(4) . . ?
O16 Cs2 O18 91.5(4) . . ?
O11 Cs2 O18 69.3(3) . . ?
O17 Cs2 O18 49.8(4) . . ?
O13 Cs2 O18 55.8(5) . . ?
O9 Cs2 O18 146.3(4) . . ?
O10 Cs2 O18 102.0(4) . . ?
O15 Cs2 O18 91.7(4) . . ?
O12 Cs2 O18 91.6(3) . . ?
O14 Cs2 O8 72.7(4) . . ?
O16 Cs2 O8 91.8(3) . . ?
O11 Cs2 O8 123.7(4) . . ?
O17 Cs2 O8 141.6(4) . . ?
O13 Cs2 O8 108.9(5) . . ?
O9 Cs2 O8 50.1(4) . . ?
O10 Cs2 O8 95.8(4) . . ?
O15 Cs2 O8 77.6(4) . . ?
O12 Cs2 O8 89.6(3) . . ?
O18 Cs2 O8 162.3(5) . . ?
O14 Cs2 O7 68.3(3) . . ?
O16 Cs2 O7 138.2(3) . . ?
O11 Cs2 O7 95.4(3) . . ?
O17 Cs2 O7 167.7(3) . . ?
O13 Cs2 O7 73.1(3) . . ?
O9 Cs2 O7 84.5(3) . . ?
O10 Cs2 O7 106.6(3) . . ?
O15 Cs2 O7 105.4(4) . . ?
O12 Cs2 O7 47.2(3) . . ?
O18 Cs2 O7 125.3(4) . . ?
O8 Cs2 O7 47.0(3) . . ?
C14 O7 C15 119.7(11) . . ?
C14 O7 Cs2 118.1(9) . . ?
C15 O7 Cs2 116.4(8) . . ?
C17 O8 C16 130.1(14) . . ?
C17 O8 Cs2 111.5(11) . . ?
C16 O8 Cs2 110.5(13) . . ?
C18 O9 C19 123.4(12) . . ?
C18 O9 Cs2 112.8(9) . . ?
C19 O9 Cs2 121.9(7) . . ?
C20 O10 C21 126.5(14) . . ?
C20 O10 Cs2 114.9(10) . . ?
C21 O10 Cs2 111.8(9) . . ?
C22 O11 C23 96.0(12) . . ?
C22 O11 Cs2 123.1(13) . . ?
C23 O11 Cs2 121.0(8) . . ?
C24 O12 C13 122.5(11) . . ?
C24 O12 Cs2 99.9(8) . . ?
C13 O12 Cs2 119.3(8) . . ?
O12 C13 C14 112.8(13) . . ?
O12 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
O12 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O7 C14 C13 115.2(13) . . ?
O7 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
O7 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
O7 C15 C16 111.9(11) . . ?
O7 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
O7 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
O8 C16 C15 111.8(16) . . ?
O8 C16 H16A 109.1 . . ?
C15 C16 H16A 109.3 . . ?
O8 C16 H16B 109.4 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
O8 C17 C18 119.1(13) . . ?
O8 C17 H17A 107.8 . . ?
C18 C17 H17A 107.6 . . ?
O8 C17 H17B 107.3 . . ?
C18 C17 H17B 107.4 . . ?
H17A C17 H17B 107.0 . . ?
O9 C18 C17 125.2(12) . . ?
O9 C18 H18A 106.0 . . ?
C17 C18 H18A 106.2 . . ?
O9 C18 H18B 106.0 . . ?
C17 C18 H18B 105.9 . . ?
H18A C18 H18B 106.3 . . ?
C20 C19 O9 109.1(10) . . ?
C20 C19 H19A 109.9 . . ?
O9 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
O9 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O10 C20 C19 126.4(15) . . ?
O10 C20 H20A 105.7 . . ?
C19 C20 H20A 105.7 . . ?
O10 C20 H20B 105.7 . . ?
C19 C20 H20B 105.7 . . ?
H20A C20 H20B 106.2 . . ?
C22 C21 O10 121.5(17) . . ?
C22 C21 H21A 107.0 . . ?
O10 C21 H21A 106.9 . . ?
C22 C21 H21B 106.9 . . ?
O10 C21 H21B 106.9 . . ?
H21A C21 H21B 106.7 . . ?
C21 C22 O11 108.6(16) . . ?
C21 C22 H22A 110.0 . . ?
O11 C22 H22A 110.0 . . ?
C21 C22 H22B 109.9 . . ?
O11 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
O11 C23 C24 107.5(11) . . ?
O11 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O11 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O12 C24 C23 115.7(11) . . ?
O12 C24 Cs2 60.4(7) . . ?
C23 C24 Cs2 93.1(8) . . ?
O12 C24 H24A 108.4 . . ?
C23 C24 H24A 108.4 . . ?
Cs2 C24 H24A 63.8 . . ?
O12 C24 H24B 108.4 . . ?
C23 C24 H24B 108.4 . . ?
Cs2 C24 H24B 158.5 . . ?
H24A C24 H24B 107.4 . . ?
C36 O13 C25 133.3(17) . . ?
C36 O13 Cs2 112.8(14) . . ?
C25 O13 Cs2 92.4(12) . . ?
C26 O14 C27 90.1(15) . . ?
C26 O14 C25 48.5(10) . . ?
C27 O14 C25 138.6(14) . . ?
C26 O14 Cs2 124.8(14) . . ?
C27 O14 Cs2 119.9(9) . . ?
C25 O14 Cs2 89.7(9) . . ?
C29 O15 C28 106.3(19) . . ?
C29 O15 Cs2 115.1(17) . . ?
C28 O15 Cs2 116.1(17) . . ?
C30 O16 C31 123.0(15) . . ?
C30 O16 Cs2 126.8(12) . . ?
C31 O16 Cs2 107.1(12) . . ?
C32 O17 C33 107.6(13) . . ?
C32 O17 Cs2 119.4(9) . . ?
C33 O17 Cs2 120.5(12) . . ?
C34 O18 C35 132.6(18) . . ?
C34 O18 Cs2 104.8(16) . . ?
C35 O18 Cs2 103.2(12) . . ?
C26 C25 O13 109(2) . . ?
C26 C25 O14 49.2(10) . . ?
O13 C25 O14 110.2(15) . . ?
C26 C25 Cs2 100.7(14) . . ?
O13 C25 Cs2 64.2(10) . . ?
O14 C25 Cs2 60.5(8) . . ?
C26 C25 H25A 110.0 . . ?
O13 C25 H25A 109.9 . . ?
O14 C25 H25A 139.3 . . ?
Cs2 C25 H25A 148.7 . . ?
C26 C25 H25B 109.9 . . ?
O13 C25 H25B 109.9 . . ?
O14 C25 H25B 63.3 . . ?
Cs2 C25 H25B 52.9 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 O14 82.3(16) . . ?
C25 C26 H26A 114.9 . . ?
O14 C26 H26A 114.9 . . ?
C25 C26 H26B 114.9 . . ?
O14 C26 H26B 115.0 . . ?
H26A C26 H26B 112.0 . . ?
O14 C27 C28 113.1(18) . . ?
O14 C27 H27A 109.0 . . ?
C28 C27 H27A 108.9 . . ?
O14 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
O15 C28 C27 97(2) . . ?
O15 C28 H28A 112.3 . . ?
C27 C28 H28A 112.3 . . ?
O15 C28 H28B 112.3 . . ?
C27 C28 H28B 112.3 . . ?
H28A C28 H28B 109.9 . . ?
O15 C29 C30 119(2) . . ?
O15 C29 H29A 107.5 . . ?
C30 C29 H29A 107.5 . . ?
O15 C29 H29B 107.4 . . ?
C30 C29 H29B 107.4 . . ?
H29A C29 H29B 107.0 . . ?
O16 C30 C29 116.1(19) . . ?
O16 C30 H30A 108.3 . . ?
C29 C30 H30A 108.3 . . ?
O16 C30 H30B 108.2 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
O16 C31 C32 115.1(14) . . ?
O16 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
O16 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
O17 C32 C31 110.3(14) . . ?
O17 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
O17 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
O17 C33 C34 108.0(19) . . ?
O17 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O17 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
O18 C34 C33 108.4(16) . . ?
O18 C34 Cs2 56.2(12) . . ?
C33 C34 Cs2 87.0(14) . . ?
O18 C34 H34A 110.1 . . ?
C33 C34 H34A 110.0 . . ?
Cs2 C34 H34A 161.7 . . ?
O18 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
Cs2 C34 H34B 70.0 . . ?
H34A C34 H34B 108.4 . . ?
O18 C35 C36 123(2) . . ?
O18 C35 H35A 106.5 . . ?
C36 C35 H35A 106.5 . . ?
O18 C35 H35B 106.6 . . ?
C36 C35 H35B 106.5 . . ?
H35A C35 H35B 106.5 . . ?
O13 C36 C35 118(2) . . ?
O13 C36 H36A 107.9 . . ?
C35 C36 H36A 107.8 . . ?
O13 C36 H36B 107.9 . . ?
C35 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
Cs1 O1W Cs1 80.32(9) . 3_565 ?

_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.087


