# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lee
_audit_block_doi                 10.5517/cc1j4x6s
_database_code_depnum_ccdc_archive 'CCDC 1404895'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.inoche.2015.08.015 2015
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.50 H37.50 Na7.50 O37.50'
_chemical_formula_weight         1260.60

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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                   10.353(5)
_cell_length_b                   19.678(5)
_cell_length_c                   29.790(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     6069(3)
_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       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2580
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            17061
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9649
_reflns_number_gt                7713
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.1885P)²+10.2088P] 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   -1.4(9)
_refine_ls_number_reflns         9649
_refine_ls_number_parameters     724
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0961
_refine_ls_wR_factor_ref         0.2870
_refine_ls_wR_factor_gt          0.2667
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.095
_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
O6 O -0.2180(5) 0.0818(3) 0.24424(16) 0.0304(12) Uani 1 1 d . . .
O1 O -0.2275(5) 0.2108(3) 0.39706(17) 0.0292(11) Uani 1 1 d . . .
O19 O 0.4347(4) -0.2088(3) 0.45442(16) 0.0255(11) Uani 1 1 d . . .
O16 O 0.4316(5) -0.2078(3) 0.33171(17) 0.0329(12) Uani 1 1 d . . .
O18 O 0.3528(5) -0.3468(3) 0.43077(17) 0.0303(11) Uani 1 1 d . . .
O21 O 0.5950(5) -0.1571(3) 0.49596(18) 0.0327(12) Uani 1 1 d . . .
O10 O -0.0954(6) 0.0311(3) 0.16935(17) 0.0345(12) Uani 1 1 d . . .
O29 O 0.0615(5) 0.0768(3) 0.56607(17) 0.0283(11) Uani 1 1 d . . .
O13 O -0.0260(6) -0.2807(3) 0.3320(2) 0.0400(14) Uani 1 1 d . . .
O4 O -0.2967(5) 0.0729(3) 0.31755(16) 0.0319(12) Uani 1 1 d . . .
O8 O -0.4103(6) -0.1041(3) 0.2532(2) 0.0413(14) Uani 1 1 d . . .
O28 O -0.0311(5) -0.0391(3) 0.6105(2) 0.0394(14) Uani 1 1 d . . .
O7 O -0.5310(5) 0.0183(3) 0.2835(2) 0.0420(14) Uani 1 1 d . . .
O25 O 0.6616(5) -0.0445(3) 0.56042(19) 0.0374(13) Uani 1 1 d . . .
O14 O 0.2072(5) -0.2107(3) 0.32864(17) 0.0287(11) Uani 1 1 d . . .
O30 O 0.4486(5) 0.1419(3) 0.60553(19) 0.0328(12) Uani 1 1 d . . .
O2 O -0.4837(5) 0.1284(3) 0.45999(17) 0.0356(13) Uani 1 1 d . . .
C25 C 0.5353(7) -0.2199(4) 0.4854(2) 0.0254(15) Uani 1 1 d . . .
H25 H 0.5990 -0.2512 0.4725 0.031 Uiso 1 1 calc R . .
O12 O -0.2386(5) -0.2151(3) 0.2840(2) 0.0380(13) Uani 1 1 d . . .
C28 C 0.4407(6) -0.1315(4) 0.5549(2) 0.0224(14) Uani 1 1 d . . .
H28 H 0.5031 -0.1340 0.5796 0.027 Uiso 1 1 calc R . .
C40 C -0.1659(6) 0.1589(3) 0.5004(2) 0.0213(14) Uani 1 1 d . . .
H40 H -0.2027 0.2031 0.5084 0.026 Uiso 1 1 calc R . .
O22 O 0.4217(7) -0.3136(3) 0.5164(2) 0.0476(15) Uani 1 1 d . . .
C41 C -0.0193(7) 0.1653(4) 0.4982(2) 0.0250(15) Uani 1 1 d . . .
H41 H 0.0196 0.1217 0.4898 0.030 Uiso 1 1 calc R . .
C33 C 0.1010(7) -0.0313(4) 0.5974(2) 0.0258(15) Uani 1 1 d . . .
H33 H 0.1114 -0.0473 0.5665 0.031 Uiso 1 1 calc R . .
C32 C 0.1925(7) -0.0695(3) 0.6272(2) 0.0233(14) Uani 1 1 d . . .
H32 H 0.1860 -0.0514 0.6578 0.028 Uiso 1 1 calc R . .
O5 O -0.0046(6) 0.2264(3) 0.3429(2) 0.0467(15) Uani 1 1 d . . .
C3 C -0.4012(7) 0.0987(4) 0.3857(2) 0.0275(16) Uani 1 1 d . . .
H3 H -0.3524 0.0612 0.3991 0.033 Uiso 1 1 calc R . .
C2 C -0.4190(7) 0.1536(4) 0.4206(2) 0.0288(16) Uani 1 1 d . . .
H2 H -0.4729 0.1894 0.4074 0.035 Uiso 1 1 calc R . .
C8 C -0.4124(7) 0.0177(4) 0.2583(2) 0.0298(16) Uani 1 1 d . . .
H8 H -0.4321 0.0191 0.2262 0.036 Uiso 1 1 calc R . .
C4 C -0.3231(7) 0.1284(4) 0.3468(2) 0.0266(16) Uani 1 1 d . . .
H4 H -0.3751 0.1625 0.3310 0.032 Uiso 1 1 calc R . .
C16 C 0.1242(7) -0.2083(4) 0.2904(2) 0.0272(16) Uani 1 1 d . . .
H16 H 0.1448 -0.2458 0.2700 0.033 Uiso 1 1 calc R . .
C21 C 0.3367(7) -0.2864(4) 0.4036(2) 0.0253(15) Uani 1 1 d . . .
H21 H 0.2563 -0.2641 0.4129 0.030 Uiso 1 1 calc R . .
C1 C -0.2925(7) 0.1852(4) 0.4345(2) 0.0263(15) Uani 1 1 d . . .
H1 H -0.3115 0.2234 0.4546 0.032 Uiso 1 1 calc R . .
C19 C 0.3226(7) -0.2485(4) 0.3233(2) 0.0281(16) Uani 1 1 d . . .
H19 H 0.3271 -0.2653 0.2924 0.034 Uiso 1 1 calc R . .
C42 C 0.0206(7) 0.2202(4) 0.4654(3) 0.0329(18) Uani 1 1 d . . .
H42A H 0.1120 0.2294 0.4691 0.040 Uiso 1 1 calc R . .
H42B H 0.0078 0.2036 0.4350 0.040 Uiso 1 1 calc R . .
O3 O -0.5211(5) 0.0749(4) 0.3724(2) 0.0498(17) Uani 1 1 d . . .
O17 O 0.2041(5) -0.3469(3) 0.34979(19) 0.0374(13) Uani 1 1 d . . .
C34 C 0.1345(7) 0.0439(4) 0.5997(2) 0.0249(15) Uani 1 1 d . . .
H34 H 0.1099 0.0619 0.6291 0.030 Uiso 1 1 calc R . .
C23 C 0.4321(8) -0.1795(4) 0.3756(2) 0.0300(16) Uani 1 1 d . . .
H23 H 0.3505 -0.1555 0.3807 0.036 Uiso 1 1 calc R . .
C22 C 0.4440(7) -0.2370(4) 0.4097(2) 0.0264(15) Uani 1 1 d . . .
H22 H 0.5272 -0.2601 0.4060 0.032 Uiso 1 1 calc R . .
C12 C -0.0340(7) 0.0316(4) 0.2124(2) 0.0305(17) Uani 1 1 d . . .
H12A H 0.0117 0.0741 0.2166 0.037 Uiso 1 1 calc R . .
H12B H 0.0282 -0.0052 0.2141 0.037 Uiso 1 1 calc R . .
C29 C 0.5081(7) -0.1063(4) 0.5125(2) 0.0295(17) Uani 1 1 d . . .
H29 H 0.4432 -0.0964 0.4895 0.035 Uiso 1 1 calc R . .
O20 O 0.6642(5) -0.1600(4) 0.3683(2) 0.0481(16) Uani 1 1 d . . .
C36 C 0.3143(7) 0.1260(4) 0.6112(3) 0.0277(16) Uani 1 1 d . . .
H36A H 0.2625 0.1606 0.5967 0.033 Uiso 1 1 calc R . .
H36B H 0.2935 0.1265 0.6430 0.033 Uiso 1 1 calc R . .
C39 C -0.2046(6) 0.1072(4) 0.5356(2) 0.0226(14) Uani 1 1 d . . .
H39 H -0.1743 0.0619 0.5268 0.027 Uiso 1 1 calc R . .
C15 C -0.0144(7) -0.2162(4) 0.3081(3) 0.0284(16) Uani 1 1 d . . .
H15 H -0.0344 -0.1787 0.3286 0.034 Uiso 1 1 calc R . .
C20 C 0.3205(7) -0.3099(4) 0.3556(3) 0.0299(16) Uani 1 1 d . . .
H20 H 0.3931 -0.3398 0.3481 0.036 Uiso 1 1 calc R . .
C9 C -0.3382(7) -0.0458(4) 0.2687(2) 0.0271(15) Uani 1 1 d . . .
H9 H -0.3257 -0.0493 0.3013 0.033 Uiso 1 1 calc R . .
C14 C -0.1069(7) -0.2148(4) 0.2688(3) 0.0330(17) Uani 1 1 d . . .
H14 H -0.0918 -0.2547 0.2499 0.040 Uiso 1 1 calc R . .
C30 C 0.5884(9) -0.0433(4) 0.5208(3) 0.0354(18) Uani 1 1 d . . .
H30A H 0.6466 -0.0370 0.4956 0.042 Uiso 1 1 calc R . .
H30B H 0.5312 -0.0043 0.5218 0.042 Uiso 1 1 calc R . .
C35 C 0.2794(7) 0.0568(4) 0.5918(2) 0.0259(15) Uani 1 1 d . . .
H35 H 0.2976 0.0564 0.5595 0.031 Uiso 1 1 calc R . .
C7 C -0.3286(7) 0.0792(4) 0.2706(2) 0.0285(16) Uani 1 1 d . . .
H7 H -0.3787 0.1209 0.2661 0.034 Uiso 1 1 calc R . .
C26 C 0.4778(8) -0.2507(4) 0.5279(3) 0.0316(17) Uani 1 1 d . . .
H26 H 0.5470 -0.2583 0.5497 0.038 Uiso 1 1 calc R . .
C5 C -0.1971(7) 0.1608(4) 0.3630(2) 0.0273(16) Uani 1 1 d . . .
H5 H -0.1409 0.1257 0.3758 0.033 Uiso 1 1 calc R . .
C11 C -0.1349(7) 0.0232(4) 0.2490(2) 0.0281(16) Uani 1 1 d . . .
H11 H -0.0919 0.0255 0.2782 0.034 Uiso 1 1 calc R . .
C6 C -0.1267(9) 0.1979(5) 0.3268(3) 0.048(2) Uani 1 1 d . . .
H6A H -0.1096 0.1670 0.3021 0.058 Uiso 1 1 calc R . .
H6B H -0.1808 0.2344 0.3155 0.058 Uiso 1 1 calc R . .
C17 C 0.1331(7) -0.1414(5) 0.2655(3) 0.0354(18) Uani 1 1 d . . .
H17 H 0.1070 -0.1047 0.2858 0.042 Uiso 1 1 calc R . .
C24 C 0.5413(8) -0.1292(5) 0.3770(3) 0.042(2) Uani 1 1 d . . .
H24A H 0.5257 -0.0940 0.3548 0.051 Uiso 1 1 calc R . .
H24B H 0.5433 -0.1078 0.4063 0.051 Uiso 1 1 calc R . .
C18 C 0.2657(10) -0.1254(6) 0.2474(4) 0.057(3) Uani 1 1 d . . .
H18A H 0.2633 -0.0828 0.2311 0.068 Uiso 1 1 calc R . .
H18B H 0.3260 -0.1205 0.2721 0.068 Uiso 1 1 calc R . .
O34 O -0.2191(5) 0.1377(2) 0.45846(16) 0.0235(10) Uani 1 1 d . . .
O24 O 0.3414(5) -0.0830(3) 0.56570(16) 0.0269(11) Uani 1 1 d . . .
O35 O -0.0485(6) 0.2808(3) 0.47085(19) 0.0387(14) Uani 1 1 d . . .
O33 O -0.3414(5) 0.1064(3) 0.54126(17) 0.0272(11) Uani 1 1 d . . .
O11 O 0.0446(5) -0.1434(3) 0.22847(17) 0.0313(12) Uani 1 1 d . . .
O32 O -0.1772(5) 0.0800(3) 0.61516(16) 0.0312(11) Uani 1 1 d . . .
O31 O 0.0249(5) 0.1860(3) 0.54234(17) 0.0278(11) Uani 1 1 d . . .
O26 O 0.3634(4) 0.0093(2) 0.61429(17) 0.0254(11) Uani 1 1 d . . .
O9 O -0.1285(5) -0.0948(3) 0.26642(16) 0.0263(11) Uani 1 1 d . . .
O23 O 0.3337(6) -0.2287(3) 0.58913(18) 0.0364(13) Uani 1 1 d . . .
C10 C -0.2067(7) -0.0440(4) 0.2456(2) 0.0255(15) Uani 1 1 d . . .
H10 H -0.2180 -0.0555 0.2138 0.031 Uiso 1 1 calc R . .
O27 O 0.1601(5) -0.1410(3) 0.62776(19) 0.0333(12) Uani 1 1 d . . .
C27 C 0.3790(7) -0.2008(4) 0.5478(2) 0.0259(15) Uani 1 1 d . . .
H27 H 0.3062 -0.1961 0.5270 0.031 Uiso 1 1 calc R . .
C31 C 0.3308(7) -0.0603(4) 0.6105(2) 0.0266(15) Uani 1 1 d . . .
H31 H 0.3891 -0.0871 0.6294 0.032 Uiso 1 1 calc R . .
O15 O 0.3069(9) -0.1769(6) 0.2192(4) 0.096(3) Uani 1 1 d . . .
C13 C -0.0854(7) -0.1501(4) 0.2409(2) 0.0276(16) Uani 1 1 d . . .
H13 H -0.1380 -0.1531 0.2136 0.033 Uiso 1 1 calc R . .
C37 C -0.0022(7) 0.1380(4) 0.5761(2) 0.0248(15) Uani 1 1 d . . .
H37 H 0.0307 0.1553 0.6048 0.030 Uiso 1 1 calc R . .
C38 C -0.1466(7) 0.1267(4) 0.5804(2) 0.0248(15) Uani 1 1 d . . .
H38 H -0.1847 0.1704 0.5889 0.030 Uiso 1 1 calc R . .
Na1 Na -0.0960(3) -0.04511(15) 0.10985(10) 0.0293(7) Uani 1 1 d . . .
Na2 Na 0.1449(3) -0.14315(15) 0.72941(10) 0.0335(7) Uani 1 1 d U . .
O1W O -0.7320(8) 0.0915(4) 0.4499(3) 0.066(2) Uiso 1 1 d . . .
O3W O 0.3781(8) -0.3852(5) 0.5902(3) 0.074(2) Uiso 1 1 d . . .
O2W O -0.8583(13) 0.1147(7) 0.3718(4) 0.050(3) Uiso 0.50 1 d P . .
H1O1 H -0.6591 0.0861 0.4361 0.060 Uiso 1 1 d R . .
H2O1 H -0.7405 0.0528 0.4651 0.060 Uiso 1 1 d R . .
H1O3 H 0.3086 -0.4116 0.5920 0.060 Uiso 1 1 d R . .
H2O3 H 0.4395 -0.4132 0.5993 0.060 Uiso 1 1 d R . .
H1O2 H -0.8115 0.1093 0.3486 0.060 Uiso 1 1 d R . .
H2O2 H -0.9183 0.0852 0.3708 0.060 Uiso 1 1 d 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
O6 C7 1.390(9) . ?
O6 C11 1.445(9) . ?
O1 C1 1.396(9) . ?
O1 C5 1.448(9) . ?
O19 C25 1.409(8) . ?
O19 C22 1.446(9) . ?
O16 C19 1.406(9) . ?
O16 C23 1.422(9) . ?
O18 C21 1.447(9) . ?
O21 C25 1.417(9) . ?
O21 C29 1.432(9) . ?
O10 C12 1.431(9) . ?
O10 Na1 2.321(6) . ?
O29 C37 1.405(9) . ?
O29 C34 1.411(9) . ?
O13 C15 1.458(9) . ?
O4 C4 1.424(9) . ?
O4 C7 1.441(8) . ?
O8 C9 1.444(9) . ?
O28 C33 1.430(9) . ?
O7 C8 1.438(9) . ?
O25 C30 1.401(10) . ?
O25 Na1 2.396(6) 2 ?
O14 C19 1.417(9) . ?
O14 C16 1.429(9) . ?
O30 C36 1.436(9) . ?
O30 Na1 2.444(6) 2 ?
O2 C2 1.439(9) . ?
C25 C26 1.523(11) . ?
O12 C14 1.438(10) . ?
C28 O24 1.440(9) . ?
C28 C27 1.520(10) . ?
C28 C29 1.526(10) . ?
C40 O34 1.427(8) . ?
C40 C39 1.516(10) . ?
C40 C41 1.525(10) . ?
O22 C26 1.410(10) . ?
C41 O31 1.449(9) . ?
C41 C42 1.515(10) . ?
C33 C32 1.498(10) . ?
C33 C34 1.522(10) . ?
C32 O27 1.447(8) . ?
C32 C31 1.526(10) . ?
O5 C6 1.463(11) . ?
C3 O3 1.384(9) . ?
C3 C2 1.510(10) . ?
C3 C4 1.529(10) . ?
C2 C1 1.508(11) . ?
C8 C9 1.500(11) . ?
C8 C7 1.533(12) . ?
C4 C5 1.530(11) . ?
C16 C17 1.513(11) . ?
C16 C15 1.538(11) . ?
C21 C22 1.487(10) . ?
C21 C20 1.512(10) . ?
C1 O34 1.401(9) . ?
C19 C20 1.545(11) . ?
C42 O35 1.401(11) . ?
O17 C20 1.419(9) . ?
C34 C35 1.540(10) . ?
C23 C24 1.503(12) . ?
C23 C22 1.525(11) . ?
C12 C11 1.518(10) . ?
C29 C30 1.514(11) . ?
O20 C24 1.433(11) . ?
C36 C35 1.522(10) . ?
C39 O33 1.427(8) . ?
C39 C38 1.512(10) . ?
C15 C14 1.513(11) . ?
C9 C10 1.527(10) . ?
C14 C13 1.536(11) . ?
C35 O26 1.441(8) . ?
C26 C27 1.537(11) . ?
C5 C6 1.493(11) . ?
C11 C10 1.520(10) . ?
C17 O11 1.434(9) . ?
C17 C18 1.507(13) . ?
C18 O15 1.383(16) . ?
O24 C31 1.411(9) . ?
O33 Na1 2.460(6) 2_455 ?
O11 C13 1.402(9) . ?
O32 C38 1.419(8) . ?
O32 Na1 2.452(6) 2_455 ?
O31 C37 1.407(9) . ?
O26 C31 1.417(9) . ?
O26 Na1 2.512(5) 2 ?
O9 C13 1.401(9) . ?
O9 C10 1.429(9) . ?
O23 C27 1.427(9) . ?
C37 C38 1.516(10) . ?
Na1 O25 2.396(6) 2_554 ?
Na1 O30 2.444(6) 2_554 ?
Na1 O32 2.452(6) 2_454 ?
Na1 O33 2.460(6) 2_454 ?
Na1 O26 2.512(5) 2_554 ?

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
C7 O6 C11 114.0(6) . . ?
C1 O1 C5 114.8(5) . . ?
C25 O19 C22 119.6(5) . . ?
C19 O16 C23 113.0(6) . . ?
C25 O21 C29 114.3(6) . . ?
C12 O10 Na1 133.6(5) . . ?
C37 O29 C34 119.6(5) . . ?
C4 O4 C7 118.9(6) . . ?
C30 O25 Na1 110.6(5) . 2 ?
C19 O14 C16 115.8(5) . . ?
C36 O30 Na1 115.3(4) . 2 ?
O19 C25 O21 109.4(6) . . ?
O19 C25 C26 108.5(6) . . ?
O21 C25 C26 109.4(6) . . ?
O24 C28 C27 109.0(5) . . ?
O24 C28 C29 107.3(6) . . ?
C27 C28 C29 111.6(6) . . ?
O34 C40 C39 108.0(5) . . ?
O34 C40 C41 111.8(6) . . ?
C39 C40 C41 110.3(6) . . ?
O31 C41 C42 107.5(6) . . ?
O31 C41 C40 107.4(6) . . ?
C42 C41 C40 111.0(6) . . ?
O28 C33 C32 112.9(6) . . ?
O28 C33 C34 108.0(6) . . ?
C32 C33 C34 108.5(6) . . ?
O27 C32 C33 110.3(6) . . ?
O27 C32 C31 109.6(6) . . ?
C33 C32 C31 109.9(6) . . ?
O3 C3 C2 109.2(6) . . ?
O3 C3 C4 112.7(6) . . ?
C2 C3 C4 108.2(6) . . ?
O2 C2 C1 108.8(6) . . ?
O2 C2 C3 111.8(6) . . ?
C1 C2 C3 112.2(6) . . ?
O7 C8 C9 109.6(6) . . ?
O7 C8 C7 110.6(6) . . ?
C9 C8 C7 108.6(6) . . ?
O4 C4 C3 105.8(6) . . ?
O4 C4 C5 110.5(6) . . ?
C3 C4 C5 111.8(6) . . ?
O14 C16 C17 112.5(6) . . ?
O14 C16 C15 106.4(6) . . ?
C17 C16 C15 108.3(6) . . ?
O18 C21 C22 112.5(6) . . ?
O18 C21 C20 106.9(6) . . ?
C22 C21 C20 113.4(6) . . ?
O1 C1 O34 112.8(6) . . ?
O1 C1 C2 110.4(6) . . ?
O34 C1 C2 109.6(6) . . ?
O16 C19 O14 110.9(6) . . ?
O16 C19 C20 110.2(6) . . ?
O14 C19 C20 109.2(6) . . ?
O35 C42 C41 113.1(6) . . ?
O29 C34 C33 107.1(6) . . ?
O29 C34 C35 109.8(6) . . ?
C33 C34 C35 112.1(6) . . ?
O16 C23 C24 106.6(6) . . ?
O16 C23 C22 108.9(6) . . ?
C24 C23 C22 114.2(7) . . ?
O19 C22 C21 108.3(6) . . ?
O19 C22 C23 108.9(6) . . ?
C21 C22 C23 110.1(6) . . ?
O10 C12 C11 109.7(6) . . ?
O21 C29 C30 106.5(6) . . ?
O21 C29 C28 110.2(6) . . ?
C30 C29 C28 112.4(6) . . ?
O30 C36 C35 112.3(6) . . ?
O33 C39 C38 107.1(6) . . ?
O33 C39 C40 110.5(5) . . ?
C38 C39 C40 109.7(6) . . ?
O13 C15 C14 110.0(6) . . ?
O13 C15 C16 109.5(6) . . ?
C14 C15 C16 108.8(6) . . ?
O17 C20 C21 111.5(6) . . ?
O17 C20 C19 109.7(6) . . ?
C21 C20 C19 110.5(6) . . ?
O8 C9 C8 109.4(6) . . ?
O8 C9 C10 109.6(6) . . ?
C8 C9 C10 110.1(6) . . ?
O12 C14 C15 110.9(7) . . ?
O12 C14 C13 108.1(6) . . ?
C15 C14 C13 110.0(6) . . ?
O25 C30 C29 114.9(7) . . ?
O26 C35 C36 105.1(6) . . ?
O26 C35 C34 114.3(6) . . ?
C36 C35 C34 108.7(6) . . ?
O6 C7 O4 111.3(6) . . ?
O6 C7 C8 111.1(6) . . ?
O4 C7 C8 107.1(6) . . ?
O22 C26 C25 108.0(6) . . ?
O22 C26 C27 112.4(7) . . ?
C25 C26 C27 109.1(6) . . ?
O1 C5 C6 106.3(6) . . ?
O1 C5 C4 108.6(6) . . ?
C6 C5 C4 113.1(7) . . ?
O6 C11 C12 104.6(6) . . ?
O6 C11 C10 113.3(6) . . ?
C12 C11 C10 112.5(6) . . ?
O5 C6 C5 111.8(7) . . ?
O11 C17 C18 108.2(7) . . ?
O11 C17 C16 108.2(6) . . ?
C18 C17 C16 114.3(8) . . ?
O20 C24 C23 112.6(7) . . ?
O15 C18 C17 110.2(9) . . ?
C1 O34 C40 117.4(5) . . ?
C31 O24 C28 118.5(5) . . ?
C39 O33 Na1 111.4(4) . 2_455 ?
C13 O11 C17 114.4(6) . . ?
C38 O32 Na1 110.4(4) . 2_455 ?
C37 O31 C41 113.4(5) . . ?
C31 O26 C35 116.5(5) . . ?
C31 O26 Na1 119.7(4) . 2 ?
C35 O26 Na1 111.9(4) . 2 ?
C13 O9 C10 119.3(5) . . ?
O9 C10 C11 107.6(6) . . ?
O9 C10 C9 107.0(5) . . ?
C11 C10 C9 115.3(6) . . ?
O23 C27 C28 111.3(6) . . ?
O23 C27 C26 107.8(6) . . ?
C28 C27 C26 110.3(6) . . ?
O24 C31 O26 111.3(6) . . ?
O24 C31 C32 110.1(6) . . ?
O26 C31 C32 108.2(6) . . ?
O9 C13 O11 112.1(6) . . ?
O9 C13 C14 107.7(6) . . ?
O11 C13 C14 111.1(6) . . ?
O29 C37 O31 109.2(6) . . ?
O29 C37 C38 110.8(6) . . ?
O31 C37 C38 110.8(6) . . ?
O32 C38 C39 113.0(6) . . ?
O32 C38 C37 112.2(6) . . ?
C39 C38 C37 110.8(6) . . ?
O10 Na1 O25 89.7(2) . 2_554 ?
O10 Na1 O30 122.8(2) . 2_554 ?
O25 Na1 O30 135.9(2) 2_554 2_554 ?
O10 Na1 O32 97.7(2) . 2_454 ?
O25 Na1 O32 88.5(2) 2_554 2_454 ?
O30 Na1 O32 112.5(2) 2_554 2_454 ?
O10 Na1 O33 162.1(2) . 2_454 ?
O25 Na1 O33 77.0(2) 2_554 2_454 ?
O30 Na1 O33 74.83(19) 2_554 2_454 ?
O32 Na1 O33 70.34(17) 2_454 2_454 ?
O10 Na1 O26 77.1(2) . 2_554 ?
O25 Na1 O26 95.6(2) 2_554 2_554 ?
O30 Na1 O26 67.85(17) 2_554 2_554 ?
O32 Na1 O26 173.3(2) 2_454 2_554 ?
O33 Na1 O26 115.71(19) 2_454 2_554 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.818
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.130
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lee
_database_code_depnum_ccdc_archive 'CCDC 1407798'
_audit_update_record             
;
2015-06-19 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H140 Cs2 O70'
_chemical_formula_weight         2535.78

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   21.981(5)
_cell_length_b                   25.367(5)
_cell_length_c                   15.790(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 133.554(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     6381(3)
_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       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            17898
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9384
_reflns_number_gt                8357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.2000P)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   0.83(3)
_refine_ls_number_reflns         9384
_refine_ls_number_parameters     714
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.1030
_refine_ls_wR_factor_ref         0.3089
_refine_ls_wR_factor_gt          0.2987
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_restrained_S_all      1.351
_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
C1 C -0.3096(6) -0.3426(5) 0.4015(8) 0.041(2) Uani 1 1 d . . .
H1 H -0.3697 -0.3503 0.3481 0.049 Uiso 1 1 calc R . .
C2 C -0.2699(6) -0.3766(5) 0.3672(8) 0.043(2) Uani 1 1 d . . .
H2 H -0.2825 -0.4136 0.3681 0.051 Uiso 1 1 calc R . .
C3 C -0.1766(6) -0.3713(4) 0.4551(8) 0.036(2) Uani 1 1 d . . .
H3 H -0.1614 -0.3356 0.4516 0.044 Uiso 1 1 calc R . .
C4 C -0.1416(5) -0.3816(4) 0.5790(8) 0.037(2) Uani 1 1 d . . .
H4 H -0.1547 -0.4177 0.5842 0.045 Uiso 1 1 calc R . .
C5 C -0.1816(6) -0.3426(4) 0.6000(8) 0.038(2) Uani 1 1 d . . .
H5 H -0.1724 -0.3067 0.5881 0.045 Uiso 1 1 calc R . .
C6 C -0.1523(9) -0.3470(6) 0.7197(10) 0.060(3) Uani 1 1 d . . .
H6A H -0.1648 -0.3820 0.7288 0.072 Uiso 1 1 calc R . .
H6B H -0.0920 -0.3421 0.7798 0.072 Uiso 1 1 calc R . .
C7 C -0.0031(7) -0.4157(5) 0.7341(9) 0.046(3) Uani 1 1 d . . .
H7 H -0.0378 -0.4475 0.7043 0.056 Uiso 1 1 calc R . .
C8 C 0.0667(6) -0.4247(5) 0.7345(9) 0.045(3) Uani 1 1 d . . .
H8 H 0.0986 -0.4562 0.7811 0.054 Uiso 1 1 calc R . .
C9 C 0.1262(6) -0.3782(5) 0.7887(9) 0.040(2) Uani 1 1 d . . .
H9 H 0.0960 -0.3467 0.7404 0.048 Uiso 1 1 calc R . .
C10 C 0.1608(6) -0.3687(4) 0.9071(9) 0.040(2) Uani 1 1 d . . .
H10 H 0.1968 -0.3982 0.9588 0.048 Uiso 1 1 calc R . .
C11 C 0.0888(6) -0.3606(6) 0.9038(8) 0.051(3) Uani 1 1 d . . .
H11 H 0.0562 -0.3292 0.8578 0.061 Uiso 1 1 calc R . .
C12 C 0.1193(7) -0.3566(7) 1.0246(9) 0.061(3) Uani 1 1 d . . .
H12A H 0.1488 -0.3234 1.0602 0.073 Uiso 1 1 calc R . .
H12B H 0.0711 -0.3564 1.0159 0.073 Uiso 1 1 calc R . .
C13 C 0.2931(6) -0.3214(4) 1.0579(8) 0.037(2) Uani 1 1 d . . .
H13 H 0.3083 -0.3584 1.0812 0.044 Uiso 1 1 calc R . .
C14 C 0.3494(7) -0.2987(5) 1.0434(10) 0.046(3) Uani 1 1 d . . .
H14 H 0.4073 -0.2990 1.1198 0.055 Uiso 1 1 calc R . .
C15 C 0.3222(6) -0.2417(4) 1.0064(8) 0.036(2) Uani 1 1 d . . .
H15 H 0.2628 -0.2400 0.9337 0.044 Uiso 1 1 calc R . .
C16 C 0.3370(6) -0.2127(5) 1.1023(10) 0.040(2) Uani 1 1 d . . .
H16 H 0.3972 -0.2116 1.1728 0.048 Uiso 1 1 calc R . .
C17 C 0.2890(6) -0.2386(5) 1.1291(8) 0.040(2) Uani 1 1 d . . .
H17 H 0.2286 -0.2329 1.0634 0.047 Uiso 1 1 calc R . .
C18 C 0.3156(7) -0.2172(5) 1.2406(10) 0.049(3) Uani 1 1 d . . .
H18A H 0.3047 -0.1796 1.2324 0.059 Uiso 1 1 calc R . .
H18B H 0.2828 -0.2340 1.2533 0.059 Uiso 1 1 calc R . .
C19 C 0.3540(6) -0.1184(4) 1.1361(8) 0.037(2) Uani 1 1 d . . .
H19 H 0.4102 -0.1311 1.2050 0.044 Uiso 1 1 calc R . .
C20 C 0.3604(6) -0.0755(5) 1.0730(9) 0.045(2) Uani 1 1 d . . .
H20 H 0.3962 -0.0465 1.1271 0.054 Uiso 1 1 calc R . .
C21 C 0.2746(6) -0.0548(4) 0.9682(9) 0.035(2) Uani 1 1 d . . .
H21 H 0.2411 -0.0833 0.9114 0.043 Uiso 1 1 calc R . .
C22 C 0.2319(6) -0.0350(5) 1.0068(8) 0.037(2) Uani 1 1 d . . .
H22 H 0.2615 -0.0039 1.0567 0.044 Uiso 1 1 calc R . .
C23 C 0.2296(6) -0.0765(5) 1.0716(9) 0.046(3) Uani 1 1 d . . .
H23 H 0.1969 -0.1066 1.0196 0.055 Uiso 1 1 calc R . .
C24 C 0.1932(8) -0.0581(5) 1.1206(11) 0.053(3) Uani 1 1 d . . .
H24A H 0.1331 -0.0534 1.0565 0.064 Uiso 1 1 calc R . .
H24B H 0.2021 -0.0853 1.1714 0.064 Uiso 1 1 calc R . .
C25 C 0.1142(6) 0.0268(5) 0.8987(10) 0.042(2) Uani 1 1 d . . .
H25 H 0.1583 0.0466 0.9703 0.051 Uiso 1 1 calc R . .
C26 C 0.0846(7) 0.0584(5) 0.7925(11) 0.048(3) Uani 1 1 d . . .
H26 H 0.0647 0.0928 0.7930 0.058 Uiso 1 1 calc R . .
C27 C 0.0095(7) 0.0291(7) 0.6785(9) 0.059(3) Uani 1 1 d . . .
H27 H 0.0295 -0.0045 0.6748 0.071 Uiso 1 1 calc R . .
C28 C -0.0570(6) 0.0186(4) 0.6773(9) 0.039(2) Uani 1 1 d . . .
H28 H -0.0804 0.0521 0.6751 0.047 Uiso 1 1 calc R . .
C29 C -0.0197(6) -0.0141(5) 0.7918(10) 0.042(2) Uani 1 1 d . . .
H29 H 0.0017 -0.0484 0.7936 0.051 Uiso 1 1 calc R . .
C30 C -0.0810(7) -0.0207(5) 0.8031(11) 0.046(3) Uani 1 1 d . . .
H30A H -0.1279 -0.0414 0.7375 0.055 Uiso 1 1 calc R . .
H30B H -0.0544 -0.0405 0.8738 0.055 Uiso 1 1 calc R . .
C31 C -0.1993(7) 0.0129(5) 0.4926(10) 0.049(3) Uani 1 1 d . . .
H31 H -0.1902 0.0510 0.5043 0.059 Uiso 1 1 calc R . .
C32 C -0.2321(9) -0.0008(5) 0.3714(10) 0.062(3) Uani 1 1 d . . .
H32 H -0.2827 0.0202 0.3126 0.074 Uiso 1 1 calc R . .
C33 C -0.2574(9) -0.0595(6) 0.3444(10) 0.058(3) Uani 1 1 d . . .
H33 H -0.2067 -0.0811 0.3984 0.069 Uiso 1 1 calc R . .
C34 C -0.3157(7) -0.0722(5) 0.3603(9) 0.044(2) Uani 1 1 d . . .
H34 H -0.3691 -0.0537 0.3009 0.052 Uiso 1 1 calc R . .
C35 C -0.2763(7) -0.0549(6) 0.4816(10) 0.054(3) Uani 1 1 d . . .
H35 H -0.2229 -0.0739 0.5381 0.065 Uiso 1 1 calc R . .
C36 C -0.3294(9) -0.0696(8) 0.5083(12) 0.071(4) Uani 1 1 d . . .
H36A H -0.3343 -0.1077 0.5065 0.085 Uiso 1 1 calc R . .
H36B H -0.3005 -0.0579 0.5867 0.085 Uiso 1 1 calc R . .
C37 C -0.4129(6) -0.1457(4) 0.2691(8) 0.037(2) Uani 1 1 d . . .
H37 H -0.4521 -0.1160 0.2309 0.044 Uiso 1 1 calc R . .
C38 C -0.4297(6) -0.1813(5) 0.1783(9) 0.039(2) Uani 1 1 d . . .
H38 H -0.4870 -0.1951 0.1273 0.047 Uiso 1 1 calc R . .
C39 C -0.3691(6) -0.2265(4) 0.2364(8) 0.036(2) Uani 1 1 d . . .
H39 H -0.3123 -0.2130 0.2811 0.043 Uiso 1 1 calc R . .
C40 C -0.3708(6) -0.2560(5) 0.3182(9) 0.041(2) Uani 1 1 d . . .
H40 H -0.4222 -0.2770 0.2740 0.050 Uiso 1 1 calc R . .
C41 C -0.3617(7) -0.2185(6) 0.4019(9) 0.052(3) Uani 1 1 d . . .
H41 H -0.3050 -0.2036 0.4582 0.063 Uiso 1 1 calc R . .
C42 C -0.3824(9) -0.2471(6) 0.4655(12) 0.057(3) Uani 1 1 d . . .
H42A H -0.3352 -0.2694 0.5254 0.068 Uiso 1 1 calc R . .
H42B H -0.3876 -0.2207 0.5049 0.068 Uiso 1 1 calc R . .
O1 O -0.2703(4) -0.3539(3) 0.5171(6) 0.0436(16) Uani 1 1 d . . .
O2 O -0.2981(4) -0.2891(3) 0.3888(6) 0.0380(15) Uani 1 1 d . . .
O3 O -0.3091(5) -0.3648(3) 0.2520(6) 0.053(2) Uani 1 1 d . . .
O4 O -0.1454(5) -0.4086(4) 0.4260(7) 0.060(2) Uani 1 1 d . . .
O5 O -0.1907(8) -0.3100(6) 0.7344(9) 0.090(4) Uani 1 1 d . . .
O6 O 0.0348(5) -0.4068(4) 0.8500(6) 0.052(2) Uani 1 1 d . . .
O7 O -0.0527(4) -0.3742(3) 0.6608(6) 0.0398(16) Uani 1 1 d . . .
O8 O 0.0291(5) -0.4336(4) 0.6160(7) 0.061(2) Uani 1 1 d . . .
O9 O 0.1969(5) -0.3884(4) 0.8013(7) 0.060(2) Uani 1 1 d . . .
O10 O 0.1752(8) -0.4000(7) 1.1023(9) 0.101(4) Uani 1 1 d . . .
O11 O 0.3054(4) -0.2932(3) 1.1488(6) 0.0398(16) Uani 1 1 d . . .
O12 O 0.2093(4) -0.3190(3) 0.9528(6) 0.0370(15) Uani 1 1 d . . .
O13 O 0.3452(5) -0.3301(4) 0.9671(7) 0.054(2) Uani 1 1 d . . .
O14 O 0.3729(5) -0.2181(4) 0.9906(8) 0.056(2) Uani 1 1 d . . .
O15 O 0.4015(6) -0.2264(4) 1.3375(7) 0.061(2) Uani 1 1 d . . .
O16 O 0.3150(5) -0.0937(3) 1.1711(6) 0.0453(17) Uani 1 1 d . . .
O17 O 0.3053(4) -0.1599(3) 1.0594(6) 0.0405(16) Uani 1 1 d . . .
O18 O 0.3985(5) -0.1010(3) 1.0363(7) 0.0461(18) Uani 1 1 d . . .
O19 O 0.2818(5) -0.0126(4) 0.9149(7) 0.054(2) Uani 1 1 d . . .
O20 O 0.2275(6) -0.0116(4) 1.1825(8) 0.066(2) Uani 1 1 d . . .
O21 O 0.0468(4) 0.0175(3) 0.8910(6) 0.0438(17) Uani 1 1 d . . .
O22 O 0.1477(4) -0.0202(3) 0.8996(6) 0.0448(17) Uani 1 1 d . . .
O23 O 0.1523(5) 0.0666(4) 0.8015(8) 0.058(2) Uani 1 1 d . . .
O24 O -0.0219(6) 0.0605(4) 0.5801(9) 0.069(3) Uani 1 1 d . . .
O25 O -0.1118(5) 0.0261(4) 0.8069(8) 0.0526(19) Uani 1 1 d . . .
O26 O -0.2570(5) -0.0008(4) 0.4984(7) 0.061(2) Uani 1 1 d . . .
O27 O -0.1218(5) -0.0124(3) 0.5787(6) 0.0441(17) Uani 1 1 d . . .
O28 O -0.1700(9) 0.0127(5) 0.3645(9) 0.102(5) Uani 1 1 d . . .
O29 O -0.2952(9) -0.0699(6) 0.2292(9) 0.106(5) Uani 1 1 d . . .
O30 O -0.4064(9) -0.0485(9) 0.4331(15) 0.130(6) Uani 1 1 d . . .
O31 O -0.4247(4) -0.1767(3) 0.3348(6) 0.0412(16) Uani 1 1 d . . .
O32 O -0.3294(4) -0.1269(3) 0.3444(6) 0.0439(17) Uani 1 1 d . . .
O33 O -0.4219(4) -0.1504(3) 0.1098(5) 0.0417(16) Uani 1 1 d . . .
O34 O -0.3894(6) -0.2639(3) 0.1516(7) 0.054(2) Uani 1 1 d . . .
O35 O -0.4545(8) -0.2778(5) 0.3972(13) 0.092(4) Uani 1 1 d . . .
Cs1 Cs -0.5000 -0.38382(6) 0.0000 0.0722(4) Uani 1 2 d S . .
Cs2 Cs 0.14231(8) 0.14194(4) 0.63916(9) 0.0377(3) Uani 0.50 1 d P . .
O1W O 0.5000 -0.1283(4) 1.5000 0.036(2) Uiso 1 2 d S . .
O2W O 0.1008(7) -0.5190(5) 0.6202(10) 0.084(3) 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
C1 O1 1.409(12) . ?
C1 O2 1.419(14) . ?
C1 C2 1.565(16) . ?
C2 O3 1.407(12) . ?
C2 C3 1.492(13) . ?
C3 O4 1.421(13) . ?
C3 C4 1.552(12) . ?
C4 O7 1.430(11) . ?
C4 C5 1.505(15) . ?
C5 O1 1.441(12) . ?
C5 C6 1.523(13) . ?
C6 O5 1.386(17) . ?
C6 Cs2 3.764(14) 3_445 ?
C7 O7 1.377(14) . ?
C7 O6 1.412(13) . ?
C7 C8 1.547(16) . ?
C8 O8 1.450(13) . ?
C8 C9 1.515(17) . ?
C9 O9 1.449(12) . ?
C9 C10 1.473(14) . ?
C10 O12 1.479(13) . ?
C10 C11 1.561(13) . ?
C11 O6 1.452(16) . ?
C11 C12 1.528(13) . ?
C12 O10 1.47(2) . ?
C13 O12 1.393(11) . ?
C13 O11 1.451(12) . ?
C13 C14 1.518(14) . ?
C14 O13 1.394(14) . ?
C14 C15 1.519(16) . ?
C15 O14 1.430(12) . ?
C15 C16 1.503(15) . ?
C16 O17 1.444(14) . ?
C16 C17 1.531(14) . ?
C17 O11 1.412(14) . ?
C17 C18 1.522(14) . ?
C18 O15 1.406(15) . ?
C18 Cs2 3.849(13) 4_547 ?
C19 O17 1.391(13) . ?
C19 O16 1.445(12) . ?
C19 C20 1.546(15) . ?
C20 O18 1.459(13) . ?
C20 C21 1.506(15) . ?
C21 O19 1.436(13) . ?
C21 C22 1.515(13) . ?
C22 O22 1.454(12) . ?
C22 C23 1.494(16) . ?
C23 O16 1.456(13) . ?
C23 C24 1.519(15) . ?
C24 O20 1.378(16) . ?
C25 O22 1.396(13) . ?
C25 O21 1.420(12) . ?
C25 C26 1.540(17) . ?
C26 O23 1.411(13) . ?
C26 C27 1.556(18) . ?
C27 O24 1.430(15) . ?
C27 C28 1.475(16) . ?
C28 O27 1.420(13) . ?
C28 C29 1.609(14) . ?
C29 O21 1.442(13) . ?
C29 C30 1.485(14) . ?
C30 O25 1.388(15) . ?
C31 O26 1.376(16) . ?
C31 O27 1.404(14) . ?
C31 C32 1.550(16) . ?
C32 O28 1.482(19) . ?
C32 C33 1.543(19) . ?
C33 O29 1.410(14) . ?
C33 C34 1.502(17) . ?
C34 O32 1.405(15) . ?
C34 C35 1.524(13) . ?
C35 O26 1.408(17) . ?
C35 C36 1.536(18) . ?
C36 O30 1.34(2) . ?
C37 O32 1.414(12) . ?
C37 O31 1.460(12) . ?
C37 C38 1.510(14) . ?
C38 O33 1.438(12) . ?
C38 C39 1.499(15) . ?
C39 O34 1.438(13) . ?
C39 C40 1.516(14) . ?
C40 O2 1.431(13) . ?
C40 C41 1.525(16) . ?
C41 O31 1.464(14) . ?
C41 C42 1.540(17) . ?
C42 O35 1.39(2) . ?
C42 Cs2 3.699(13) 3_445 ?
O1 Cs2 3.540(6) 3_445 ?
O3 Cs1 3.266(8) . ?
O5 Cs2 3.100(14) 3_445 ?
O10 Cs2 3.364(12) 4_547 ?
O11 Cs2 3.153(6) 4_547 ?
O13 Cs1 3.357(7) 1_656 ?
O15 Cs2 3.564(10) 4_547 ?
O21 Cs1 3.568(8) 3_556 ?
O23 Cs2 3.080(10) . ?
O24 Cs2 3.260(9) 2_556 ?
O24 Cs2 3.678(10) . ?
O25 Cs1 3.199(9) 3_556 ?
O28 Cs2 3.342(12) 2_556 ?
O34 Cs1 3.587(9) . ?
O35 Cs2 3.474(12) 3_445 ?
Cs1 O25 3.199(9) 3_444 ?
Cs1 O25 3.199(9) 4_446 ?
Cs1 O3 3.266(8) 2_455 ?
Cs1 O13 3.357(7) 2_556 ?
Cs1 O13 3.357(7) 1_454 ?
Cs1 O21 3.568(8) 3_444 ?
Cs1 O21 3.568(8) 4_446 ?
Cs1 O34 3.587(9) 2_455 ?
Cs2 O5 3.100(14) 3 ?
Cs2 O11 3.153(7) 4_557 ?
Cs2 O24 3.260(9) 2_556 ?
Cs2 O28 3.342(12) 2_556 ?
Cs2 O10 3.364(12) 4_557 ?
Cs2 O35 3.474(12) 3 ?
Cs2 O1 3.540(6) 3 ?
Cs2 O15 3.564(10) 4_557 ?
Cs2 C42 3.699(13) 3 ?
Cs2 C6 3.764(14) 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
O1 C1 O2 111.6(9) . . ?
O1 C1 C2 110.1(8) . . ?
O2 C1 C2 106.4(8) . . ?
O3 C2 C3 114.1(8) . . ?
O3 C2 C1 109.8(8) . . ?
C3 C2 C1 111.4(8) . . ?
O4 C3 C2 107.4(8) . . ?
O4 C3 C4 111.4(8) . . ?
C2 C3 C4 109.1(7) . . ?
O7 C4 C5 110.9(8) . . ?
O7 C4 C3 107.4(7) . . ?
C5 C4 C3 108.1(8) . . ?
O1 C5 C4 107.3(8) . . ?
O1 C5 C6 105.4(8) . . ?
C4 C5 C6 114.5(8) . . ?
O5 C6 C5 111.9(10) . . ?
O5 C6 Cs2 51.6(8) . 3_445 ?
C5 C6 Cs2 101.7(7) . 3_445 ?
O7 C7 O6 112.7(10) . . ?
O7 C7 C8 109.0(9) . . ?
O6 C7 C8 108.7(8) . . ?
O8 C8 C9 110.7(10) . . ?
O8 C8 C7 109.6(8) . . ?
C9 C8 C7 110.7(9) . . ?
O9 C9 C10 106.7(8) . . ?
O9 C9 C8 111.4(10) . . ?
C10 C9 C8 109.5(9) . . ?
C9 C10 O12 109.0(8) . . ?
C9 C10 C11 110.7(8) . . ?
O12 C10 C11 106.1(9) . . ?
O6 C11 C12 105.3(10) . . ?
O6 C11 C10 108.3(10) . . ?
C12 C11 C10 113.8(8) . . ?
O10 C12 C11 112.9(13) . . ?
O12 C13 O11 110.5(8) . . ?
O12 C13 C14 110.5(8) . . ?
O11 C13 C14 110.2(8) . . ?
O13 C14 C13 109.8(9) . . ?
O13 C14 C15 116.0(10) . . ?
C13 C14 C15 105.9(9) . . ?
O14 C15 C16 108.5(8) . . ?
O14 C15 C14 108.5(9) . . ?
C16 C15 C14 108.9(8) . . ?
O17 C16 C15 106.4(8) . . ?
O17 C16 C17 109.0(8) . . ?
C15 C16 C17 110.9(9) . . ?
O11 C17 C18 105.0(8) . . ?
O11 C17 C16 111.2(8) . . ?
C18 C17 C16 112.2(9) . . ?
O15 C18 C17 111.0(9) . . ?
O15 C18 Cs2 67.8(7) . 4_547 ?
C17 C18 Cs2 90.6(7) . 4_547 ?
O17 C19 O16 111.0(8) . . ?
O17 C19 C20 109.2(8) . . ?
O16 C19 C20 106.3(9) . . ?
O18 C20 C21 110.2(8) . . ?
O18 C20 C19 105.9(9) . . ?
C21 C20 C19 110.7(8) . . ?
O19 C21 C20 110.2(8) . . ?
O19 C21 C22 109.8(8) . . ?
C20 C21 C22 109.1(8) . . ?
O22 C22 C23 111.3(8) . . ?
O22 C22 C21 105.2(7) . . ?
C23 C22 C21 111.4(9) . . ?
O16 C23 C22 108.8(8) . . ?
O16 C23 C24 106.5(9) . . ?
C22 C23 C24 114.1(10) . . ?
O20 C24 C23 113.6(10) . . ?
O22 C25 O21 111.7(9) . . ?
O22 C25 C26 106.2(8) . . ?
O21 C25 C26 111.1(8) . . ?
O23 C26 C25 110.1(9) . . ?
O23 C26 C27 113.0(10) . . ?
C25 C26 C27 109.2(9) . . ?
O24 C27 C28 110.7(10) . . ?
O24 C27 C26 109.0(12) . . ?
C28 C27 C26 110.6(10) . . ?
O27 C28 C27 110.5(9) . . ?
O27 C28 C29 107.1(8) . . ?
C27 C28 C29 110.2(8) . . ?
O21 C29 C30 104.8(9) . . ?
O21 C29 C28 106.5(8) . . ?
C30 C29 C28 113.0(9) . . ?
O25 C30 C29 114.8(10) . . ?
O26 C31 O27 112.3(10) . . ?
O26 C31 C32 111.1(10) . . ?
O27 C31 C32 108.4(10) . . ?
O28 C32 C33 112.2(12) . . ?
O28 C32 C31 111.7(10) . . ?
C33 C32 C31 109.2(10) . . ?
O29 C33 C34 111.3(11) . . ?
O29 C33 C32 108.5(11) . . ?
C34 C33 C32 110.4(11) . . ?
O32 C34 C33 106.6(9) . . ?
O32 C34 C35 112.1(10) . . ?
C33 C34 C35 109.6(9) . . ?
O26 C35 C34 110.8(11) . . ?
O26 C35 C36 111.9(11) . . ?
C34 C35 C36 113.2(10) . . ?
O30 C36 C35 113.3(14) . . ?
O32 C37 O31 110.3(7) . . ?
O32 C37 C38 109.1(7) . . ?
O31 C37 C38 107.8(9) . . ?
O33 C38 C39 111.2(8) . . ?
O33 C38 C37 108.0(9) . . ?
C39 C38 C37 110.1(8) . . ?
O34 C39 C38 111.1(8) . . ?
O34 C39 C40 107.1(9) . . ?
C38 C39 C40 111.4(8) . . ?
O2 C40 C39 106.4(7) . . ?
O2 C40 C41 106.4(8) . . ?
C39 C40 C41 111.5(10) . . ?
O31 C41 C40 109.2(8) . . ?
O31 C41 C42 104.8(9) . . ?
C40 C41 C42 110.6(11) . . ?
O35 C42 C41 116.7(11) . . ?
O35 C42 Cs2 69.8(7) . 3_445 ?
C41 C42 Cs2 152.0(8) . 3_445 ?
C1 O1 C5 112.1(7) . . ?
C1 O1 Cs2 129.2(5) . 3_445 ?
C5 O1 Cs2 114.3(5) . 3_445 ?
C1 O2 C40 117.4(8) . . ?
C2 O3 Cs1 132.2(6) . . ?
C6 O5 Cs2 107.8(10) . 3_445 ?
C7 O6 C11 113.7(8) . . ?
C7 O7 C4 117.2(8) . . ?
C12 O10 Cs2 112.9(9) . 4_547 ?
C17 O11 C13 114.9(7) . . ?
C17 O11 Cs2 126.6(5) . 4_547 ?
C13 O11 Cs2 118.5(6) . 4_547 ?
C13 O12 C10 117.5(8) . . ?
C14 O13 Cs1 130.0(6) . 1_656 ?
C18 O15 Cs2 90.8(7) . 4_547 ?
C19 O16 C23 112.5(7) . . ?
C19 O17 C16 117.3(8) . . ?
C25 O21 C29 113.7(8) . . ?
C25 O21 Cs1 118.2(6) . 3_556 ?
C29 O21 Cs1 120.1(5) . 3_556 ?
C25 O22 C22 118.2(8) . . ?
C26 O23 Cs2 122.9(7) . . ?
C27 O24 Cs2 159.7(8) . 2_556 ?
C27 O24 Cs2 112.4(7) . . ?
Cs2 O24 Cs2 81.4(2) 2_556 . ?
C30 O25 Cs1 125.1(7) . 3_556 ?
C31 O26 C35 113.9(9) . . ?
C31 O27 C28 116.1(8) . . ?
C32 O28 Cs2 114.6(10) . 2_556 ?
C37 O31 C41 111.3(7) . . ?
C34 O32 C37 118.5(8) . . ?
C39 O34 Cs1 144.5(6) . . ?
C42 O35 Cs2 88.2(8) . 3_445 ?
O25 Cs1 O25 88.8(3) 3_444 4_446 ?
O25 Cs1 O3 139.9(2) 3_444 . ?
O25 Cs1 O3 56.3(2) 4_446 . ?
O25 Cs1 O3 56.3(2) 3_444 2_455 ?
O25 Cs1 O3 139.9(2) 4_446 2_455 ?
O3 Cs1 O3 163.0(3) . 2_455 ?
O25 Cs1 O13 117.9(2) 3_444 2_556 ?
O25 Cs1 O13 96.41(19) 4_446 2_556 ?
O3 Cs1 O13 55.8(2) . 2_556 ?
O3 Cs1 O13 116.3(2) 2_455 2_556 ?
O25 Cs1 O13 96.41(19) 3_444 1_454 ?
O25 Cs1 O13 117.9(2) 4_446 1_454 ?
O3 Cs1 O13 116.3(2) . 1_454 ?
O3 Cs1 O13 55.8(2) 2_455 1_454 ?
O13 Cs1 O13 132.1(3) 2_556 1_454 ?
O25 Cs1 O21 47.63(17) 3_444 3_444 ?
O25 Cs1 O21 70.8(2) 4_446 3_444 ?
O3 Cs1 O21 97.81(18) . 3_444 ?
O3 Cs1 O21 94.07(19) 2_455 3_444 ?
O13 Cs1 O21 76.2(2) 2_556 3_444 ?
O13 Cs1 O21 143.96(18) 1_454 3_444 ?
O25 Cs1 O21 70.8(2) 3_444 4_446 ?
O25 Cs1 O21 47.63(17) 4_446 4_446 ?
O3 Cs1 O21 94.07(19) . 4_446 ?
O3 Cs1 O21 97.81(18) 2_455 4_446 ?
O13 Cs1 O21 143.96(18) 2_556 4_446 ?
O13 Cs1 O21 76.2(2) 1_454 4_446 ?
O21 Cs1 O21 90.8(3) 3_444 4_446 ?
O25 Cs1 O34 164.6(2) 3_444 . ?
O25 Cs1 O34 104.3(2) 4_446 . ?
O3 Cs1 O34 49.5(2) . . ?
O3 Cs1 O34 113.5(2) 2_455 . ?
O13 Cs1 O34 53.4(2) 2_556 . ?
O13 Cs1 O34 84.7(2) 1_454 . ?
O21 Cs1 O34 128.96(18) 3_444 . ?
O21 Cs1 O34 124.14(18) 4_446 . ?
O25 Cs1 O34 104.3(2) 3_444 2_455 ?
O25 Cs1 O34 164.6(2) 4_446 2_455 ?
O3 Cs1 O34 113.5(2) . 2_455 ?
O3 Cs1 O34 49.5(2) 2_455 2_455 ?
O13 Cs1 O34 84.7(2) 2_556 2_455 ?
O13 Cs1 O34 53.4(2) 1_454 2_455 ?
O21 Cs1 O34 124.14(18) 3_444 2_455 ?
O21 Cs1 O34 128.96(18) 4_446 2_455 ?
O34 Cs1 O34 64.1(3) . 2_455 ?
O23 Cs2 O5 117.3(3) . 3 ?
O23 Cs2 O11 71.0(2) . 4_557 ?
O5 Cs2 O11 80.6(2) 3 4_557 ?
O23 Cs2 O24 91.8(3) . 2_556 ?
O5 Cs2 O24 126.0(3) 3 2_556 ?
O11 Cs2 O24 153.3(2) 4_557 2_556 ?
O23 Cs2 O28 59.8(3) . 2_556 ?
O5 Cs2 O28 103.0(4) 3 2_556 ?
O11 Cs2 O28 126.4(2) 4_557 2_556 ?
O24 Cs2 O28 52.0(3) 2_556 2_556 ?
O23 Cs2 O10 56.8(3) . 4_557 ?
O5 Cs2 O10 60.8(3) 3 4_557 ?
O11 Cs2 O10 67.6(3) 4_557 4_557 ?
O24 Cs2 O10 120.3(3) 2_556 4_557 ?
O28 Cs2 O10 68.4(3) 2_556 4_557 ?
O23 Cs2 O35 156.5(2) . 3 ?
O5 Cs2 O35 85.8(3) 3 3 ?
O11 Cs2 O35 111.2(3) 4_557 3 ?
O24 Cs2 O35 76.7(3) 2_556 3 ?
O28 Cs2 O35 122.5(3) 2_556 3 ?
O10 Cs2 O35 146.6(3) 4_557 3 ?
O23 Cs2 O1 135.8(2) . 3 ?
O5 Cs2 O1 49.3(2) 3 3 ?
O11 Cs2 O1 128.76(19) 4_557 3 ?
O24 Cs2 O1 77.8(2) 2_556 3 ?
O28 Cs2 O1 81.1(3) 2_556 3 ?
O10 Cs2 O1 91.7(2) 4_557 3 ?
O35 Cs2 O1 62.3(2) 3 3 ?
O23 Cs2 O15 111.4(2) . 4_557 ?
O5 Cs2 O15 83.9(3) 3 4_557 ?
O11 Cs2 O15 47.78(19) 4_557 4_557 ?
O24 Cs2 O15 128.6(2) 2_556 4_557 ?
O28 Cs2 O15 170.5(3) 2_556 4_557 ?
O10 Cs2 O15 110.6(3) 4_557 4_557 ?
O35 Cs2 O15 63.9(3) 3 4_557 ?
O1 Cs2 O15 108.4(2) 3 4_557 ?
O23 Cs2 O24 50.0(2) . . ?
O5 Cs2 O24 166.1(3) 3 . ?
O11 Cs2 O24 97.9(2) 4_557 . ?
O24 Cs2 O24 55.8(3) 2_556 . ?
O28 Cs2 O24 66.7(3) 2_556 . ?
O10 Cs2 O24 105.8(3) 4_557 . ?
O35 Cs2 O24 107.4(3) 3 . ?
O1 Cs2 O24 133.2(2) 3 . ?
O15 Cs2 O24 105.3(2) 4_557 . ?
O23 Cs2 C42 168.0(3) . 3 ?
O5 Cs2 C42 65.2(3) 3 3 ?
O11 Cs2 C42 98.6(3) 4_557 3 ?
O24 Cs2 C42 95.6(3) 2_556 3 ?
O28 Cs2 C42 132.0(3) 2_556 3 ?
O10 Cs2 C42 125.7(3) 4_557 3 ?
O35 Cs2 C42 22.0(3) 3 3 ?
O1 Cs2 C42 55.4(2) 3 3 ?
O15 Cs2 C42 56.7(2) 4_557 3 ?
O24 Cs2 C42 128.5(3) . 3 ?
O23 Cs2 C6 112.6(2) . 3 ?
O5 Cs2 C6 20.5(3) 3 3 ?
O11 Cs2 C6 97.3(2) 4_557 3 ?
O24 Cs2 C6 108.2(3) 2_556 3 ?
O28 Cs2 C6 83.6(4) 2_556 3 ?
O10 Cs2 C6 57.6(3) 4_557 3 ?
O35 Cs2 C6 90.6(3) 3 3 ?
O1 Cs2 C6 37.5(2) 3 3 ?
O15 Cs2 C6 104.0(3) 4_557 3 ?
O24 Cs2 C6 150.1(3) . 3 ?
C42 Cs2 C6 73.9(3) 3 3 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.587
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.166
