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

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

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

# 1. SUBMISSION DETAILS
_publ_contact_author_name        'Scott J. Dalgarno'
_publ_contact_author_address     
;
Department of Chemistry
University of Missouri-Columbia
601 S. College Ave
Columbia
MO 65211
USA
;
_publ_contact_author_phone       '+44 131 451 8025'
_publ_contact_author_fax         '+44 131 451 3180'
_publ_contact_author_email       s.j.dalgarno@hw.ac.uk
_publ_contact_letter             
;
The following 1 set of data are supplementary data for the the crystal
structures included in the paper, details of which are given below
;

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

# 2. TITLE AND AUTHOR LIST
_publ_section_title              
;
Interpenetrated nano-capsule networks based on the alkali metal assisted
assembly of p-carboxylatocalix[4]arene-O-methyl ether
;
loop_
_publ_author_name
_publ_author_address
'Scott J. Dalgarno'
;
School of EPS-chemistry
Heriot-Watt University
Edinburgh
EH14 4AS
UK
;
'Karla M. Claudio Bosque'
;
Department of Chemistry
University of Missouri-Columbia
601 S. College Ave
Columbia
MO 65211
USA
;
'John E. Warren'
;
STFC Daresbury Laboratory
Daresbury
Warrington
WA44AD
UK
;
'Timothy E. Glass'
;
Department of Chemistry
University of Missouri-Columbia
601 S. College Ave
Columbia
MO 65211
USA
;
'Jerry L. Atwood'
;
Department of Chemistry
University of Missouri-Columbia
601 S. College Ave
Columbia
MO 65211
USA
;

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

# Attachment 'DATA.cif'

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

data_RbCO2Me
_database_code_depnum_ccdc_archive 'CCDC 665753'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H107 O44 Rb5'
_chemical_formula_weight         2103.93

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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   R3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'

_cell_length_a                   28.0956(3)
_cell_length_b                   28.0956(3)
_cell_length_c                   64.0922(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     43813.9(11)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             19368
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_process_details   'SADABS-2004/1 (Bruker-Nonius, 2004)'

_exptl_special_details           
;
Beam decay, scaling and absorption correction undertaken
using SADABS-2004/1 (Bruker-Nonius, 2004)
;

_diffrn_ambient_temperature      100(2)
_diffrn_source_type              'Station 9.8, SRS, Daresbury'
_diffrn_source                   synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'APEXII CCD camera on D8 diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega rotation'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            92284
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_theta_min         0.99
_diffrn_reflns_theta_max         24.80
_reflns_number_total             16420
_reflns_number_gt                12444
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT v7.34a (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-SEED v2.00 (Barbour, 2001)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. The data is of limited due
to weak crystal diffraction. quality, and the structure as a whole
possesses severe disorder in several locations. These include the aquo
ligands of the rubidium centres, some of the calixarene carboxylate
groups, and the water molecules of crystallisation. The diffuse electron
density has been modelled as effectively as possible, but it has not been
possible to identify all of the different disordered positions for the
rubidium aquo ligands for example. Similarly the waters of
crystallisation have been modelled at partial occupancies varying from
0.25 to 0.5. Such disorder is typical for this type of system and is
the cause for the higher than normal R1 and the lack of convergence
for the structure. The lack of convergence is due to shifts in the
parameters for some disordered Rb-aquo ligands and waters of crystallis-
ation. In addition it was not possible to arrive at a suitable weighting
scheme.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_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   0.132(15)
_refine_ls_number_reflns         16420
_refine_ls_number_parameters     1073
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.1202
_refine_ls_wR_factor_ref         0.3280
_refine_ls_wR_factor_gt          0.3086
_refine_ls_goodness_of_fit_ref   2.073
_refine_ls_restrained_S_all      2.073
_refine_ls_shift/su_max          0.250
_refine_ls_shift/su_mean         0.016

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
Rb1 Rb 0.78724(6) 0.90110(6) 0.14256(2) 0.0746(4) Uani 1 1 d . C .
O1 O 1.0598(6) 1.2066(6) 0.2738(2) 0.109(4) Uiso 1 1 d . . .
C1 C 0.9120(5) 1.2194(5) 0.23531(19) 0.058(3) Uani 1 1 d . A .
Rb2 Rb 0.58794(6) 0.78872(5) 0.206619(18) 0.0624(3) Uani 1 1 d . . .
O2 O 1.0164(8) 1.1317(8) 0.2599(3) 0.151(6) Uiso 1 1 d . B .
C2 C 0.9467(5) 1.2507(5) 0.2514(2) 0.059(3) Uani 1 1 d . . .
Rb3 Rb 0.87823(7) 1.12599(6) 0.28640(2) 0.0843(5) Uani 1 1 d . . .
O3 O 0.8794(3) 1.2366(3) 0.22455(14) 0.062(2) Uani 1 1 d . A .
C3 C 0.9789(6) 1.2357(5) 0.2597(2) 0.068(3) Uani 1 1 d . B .
H3 H 1.0023 1.2578 0.2703 0.082 Uiso 1 1 calc R . .
Rb4 Rb 0.76999(8) 1.22809(9) 0.22824(4) 0.1190(9) Uani 1 1 d . . .
O4 O 0.7188(6) 1.1312(6) 0.1672(2) 0.110(4) Uiso 1 1 d . A .
C4 C 0.9814(6) 1.1867(6) 0.2539(2) 0.077(4) Uani 1 1 d . B .
Rb5 Rb 0.7724(3) 1.1449(2) 0.13378(11) 0.0796(16) Uiso 0.30 1 d P . .
O5 O 0.6438(6) 1.0942(6) 0.1873(2) 0.112(4) Uiso 1 1 d . A .
C5 C 0.9447(5) 1.1554(5) 0.23798(18) 0.059(3) Uani 1 1 d . B .
H5 H 0.9430 1.1229 0.2337 0.071 Uiso 1 1 calc R . .
O6 O 0.8115(3) 1.0809(3) 0.24876(14) 0.0597(19) Uani 1 1 d . A .
C6 C 0.9100(5) 1.1723(5) 0.22809(19) 0.060(3) Uani 1 1 d . . .
O7 O 0.7598(6) 0.9901(6) 0.3243(2) 0.124(4) Uiso 1 1 d . B .
C7 C 1.0195(7) 1.1727(6) 0.2632(3) 0.084(4) Uani 1 1 d . . .
O8 O 0.7918(12) 1.0713(12) 0.3438(5) 0.225(11) Uiso 1 1 d . B .
C8 C 0.9078(9) 1.2735(9) 0.2074(3) 0.133(9) Uani 1 1 d . . .
H8A H 0.9288 1.3104 0.2126 0.200 Uiso 1 1 calc R A .
H8B H 0.8815 1.2715 0.1974 0.200 Uiso 1 1 calc R . .
H8C H 0.9320 1.2632 0.2009 0.200 Uiso 1 1 calc R . .
O9 O 0.7280(4) 1.1582(4) 0.2660(2) 0.085(3) Uani 1 1 d . A .
C9 C 0.8700(5) 1.1337(5) 0.2117(2) 0.062(3) Uani 1 1 d . B .
H9A H 0.8814 1.1514 0.1982 0.074 Uiso 1 1 calc R . .
H9B H 0.8729 1.1008 0.2112 0.074 Uiso 1 1 calc R . .
O10 O 0.7768(6) 1.3730(6) 0.2638(3) 0.124(4) Uiso 1 1 d . A .
C10 C 0.8108(5) 1.1169(5) 0.2149(2) 0.058(3) Uani 1 1 d . . .
O11 O 0.8448(7) 1.4107(7) 0.2425(3) 0.130(5) Uiso 1 1 d . A .
C11 C 0.7823(5) 1.1224(5) 0.1998(2) 0.064(3) Uani 1 1 d . A .
H11 H 0.7999 1.1385 0.1874 0.077 Uiso 1 1 calc R . .
O12 O 0.8839(4) 1.2304(4) 0.29051(16) 0.075(3) Uani 1 1 d . A .
C12 C 0.7251(6) 1.1046(5) 0.2019(3) 0.073(4) Uani 1 1 d . A .
O13 O 0.7020(7) 1.2781(7) 0.2438(3) 0.065(4) Uiso 0.50 1 d P A .
C13 C 0.6998(7) 1.0809(5) 0.2210(3) 0.083(5) Uani 1 1 d . A .
H13 H 0.6627 1.0689 0.2230 0.100 Uiso 1 1 calc R . .
O14 O 0.8408(8) 1.3475(8) 0.2073(3) 0.073(5) Uiso 0.50 1 d P A .
C14 C 0.7302(5) 1.0756(5) 0.2368(2) 0.068(4) Uani 1 1 d . . .
O15 O 0.7894(8) 1.2480(8) 0.1783(3) 0.079(5) Uiso 0.50 1 d P A .
C15 C 0.7844(5) 1.0904(4) 0.2342(2) 0.064(3) Uani 1 1 d . A .
O16 O 0.6516(7) 1.1748(8) 0.2159(3) 0.065(4) Uiso 0.50 1 d P A 4
C16 C 0.6936(7) 1.1115(6) 0.1824(4) 0.101(6) Uani 1 1 d . . .
O17 O 0.6346(15) 1.1528(16) 0.2240(6) 0.067(9) Uiso 0.25 1 d P A 5
C17 C 0.8050(9) 1.0275(7) 0.2447(3) 0.101(5) Uani 1 1 d . . .
H17A H 0.7723 0.9998 0.2514 0.151 Uiso 1 1 calc R B .
H17B H 0.8363 1.0262 0.2499 0.151 Uiso 1 1 calc R . .
H17C H 0.8019 1.0209 0.2299 0.151 Uiso 1 1 calc R . .
O18 O 0.903(2) 1.044(2) 0.2799(8) 0.103(14) Uiso 0.25 1 d P B 1
C18 C 0.7012(6) 1.0468(6) 0.2579(3) 0.086(4) Uani 1 1 d . A .
H18A H 0.6639 1.0402 0.2573 0.103 Uiso 1 1 calc R . .
H18B H 0.6986 1.0110 0.2581 0.103 Uiso 1 1 calc R . .
O19 O 0.863(3) 1.022(3) 0.2973(13) 0.16(3) Uiso 0.25 1 d P B 2
C19 C 0.7252(5) 1.0741(7) 0.2781(3) 0.082(5) Uani 1 1 d . . .
O20 O 0.9915(17) 1.1674(16) 0.3081(7) 0.081(10) Uiso 0.25 1 d P . 3
C20 C 0.7364(6) 1.0475(6) 0.2923(3) 0.080(4) Uani 1 1 d . A .
H20 H 0.7304 1.0125 0.2894 0.096 Uiso 1 1 calc R . .
O21 O 0.9010(11) 1.1353(11) 0.3310(4) 0.103(7) Uiso 0.50 1 d P B .
C21 C 0.7566(9) 1.0705(11) 0.3111(4) 0.148(11) Uani 1 1 d . A .
O22 O 0.8982(9) 1.2305(9) 0.1474(4) 0.086(6) Uiso 0.50 1 d P A .
C22 C 0.7704(7) 1.1294(8) 0.3114(5) 0.143(13) Uani 1 1 d . A .
H22 H 0.7871 1.1471 0.3238 0.172 Uiso 1 1 calc R . .
O23 O 0.8337(8) 1.2326(8) 0.1274(3) 0.071(5) Uiso 0.50 1 d P A .
C23 C 0.7645(7) 1.1604(7) 0.2987(3) 0.088(5) Uani 1 1 d . . .
O24 O 0.8434(14) 1.1100(16) 0.1555(5) 0.051(8) Uiso 0.25 1 d P A .
C24 C 0.7368(6) 1.1308(8) 0.2806(4) 0.119(10) Uani 1 1 d . A .
O25 O 0.8550(12) 1.1311(14) 0.1572(5) 0.041(7) Uiso 0.25 1 d P A .
C25 C 0.7668(10) 1.0365(11) 0.3270(4) 0.125(7) Uiso 1 1 d . . .
O26 O 0.7692(4) 1.0461(4) 0.11022(17) 0.079(2) Uiso 1 1 d . A .
C26 C 0.6750(7) 1.1522(9) 0.2708(4) 0.117(7) Uani 1 1 d . . .
H26A H 0.6484 1.1283 0.2608 0.175 Uiso 1 1 calc R A .
H26B H 0.6775 1.1876 0.2704 0.175 Uiso 1 1 calc R . .
H26C H 0.6638 1.1368 0.2845 0.175 Uiso 1 1 calc R . .
O27 O 0.7420(5) 0.9717(5) 0.09020(19) 0.072(3) Uiso 0.85 1 d P D .
C27 C 0.7818(8) 1.2154(8) 0.3046(4) 0.138(11) Uani 1 1 d . A .
H27A H 0.8035 1.2239 0.3172 0.166 Uiso 1 1 calc R . .
H27B H 0.7497 1.2184 0.3077 0.166 Uiso 1 1 calc R . .
O28 O 0.770(4) 0.965(3) 0.0897(14) 0.10(2) Uiso 0.15 1 d P D .
C28 C 0.8167(6) 1.2590(7) 0.2875(3) 0.098(6) Uani 1 1 d . . .
O29 O 0.5990(3) 0.8593(3) 0.17148(12) 0.0562(19) Uani 1 1 d . D .
C29 C 0.8048(7) 1.2995(7) 0.2780(3) 0.088(5) Uani 1 1 d . A .
H29 H 0.7727 1.2991 0.2819 0.106 Uiso 1 1 calc R . .
O30 O 0.4393(7) 0.6477(7) 0.1691(3) 0.062(4) Uiso 0.50 1 d P C .
C30 C 0.8357(6) 1.3348(7) 0.2648(3) 0.095(6) Uani 1 1 d . A .
O31 O 0.4638(15) 0.6090(15) 0.1911(6) 0.122(12) Uiso 0.50 1 d P C 1
C31 C 0.8761(9) 1.3355(8) 0.2591(5) 0.133(9) Uani 1 1 d . A .
H31 H 0.8973 1.3615 0.2490 0.160 Uiso 1 1 calc R . .
O32 O 0.4828(10) 0.6100(10) 0.1889(4) 0.076(6) Uiso 0.50 1 d P C 2
C32 C 0.8961(6) 1.2977(6) 0.2667(3) 0.079(4) Uani 1 1 d . . .
O33 O 0.6839(3) 0.7948(3) 0.14028(13) 0.0576(18) Uani 1 1 d . C .
C33 C 0.8662(6) 1.2626(6) 0.2816(3) 0.084(5) Uani 1 1 d . A .
O34 O 0.8891(10) 0.8150(10) 0.1480(4) 0.093(7) Uiso 0.50 1 d P . .
C34 C 0.8197(7) 1.3792(6) 0.2563(3) 0.093(5) Uani 1 1 d . . .
O35 O 0.9324(8) 0.8889(7) 0.1712(3) 0.064(4) Uiso 0.50 1 d P . .
C35 C 0.9182(6) 1.2589(7) 0.3073(3) 0.096(6) Uani 1 1 d . . .
H35A H 0.9434 1.2960 0.3032 0.144 Uiso 1 1 calc R B .
H35B H 0.9384 1.2412 0.3114 0.144 Uiso 1 1 calc R . .
H35C H 0.8964 1.2590 0.3188 0.144 Uiso 1 1 calc R . .
O36 O 0.6867(4) 0.7822(3) 0.20338(14) 0.064(2) Uani 1 1 d . D .
C36 C 0.9488(6) 1.3039(5) 0.2585(3) 0.082(4) Uani 1 1 d . A .
H36A H 0.9766 1.3207 0.2693 0.099 Uiso 1 1 calc R . .
H36B H 0.9606 1.3290 0.2467 0.099 Uiso 1 1 calc R . .
O37 O 0.6517(6) 0.8811(7) 0.2717(3) 0.129(5) Uiso 1 1 d . . .
C37 C 0.6773(5) 0.9465(5) 0.1610(2) 0.058(3) Uani 1 1 d . D .
O38 O 0.5932(5) 0.9004(5) 0.2552(2) 0.105(4) Uiso 1 1 d . D .
C38 C 0.7108(5) 0.9791(5) 0.1450(2) 0.063(3) Uani 1 1 d . . .
H38 H 0.7360 1.0158 0.1476 0.076 Uiso 1 1 calc R C .
O39 O 0.7634(3) 0.9395(3) 0.18313(12) 0.0540(17) Uani 1 1 d . C .
C39 C 0.7078(5) 0.9583(5) 0.1249(2) 0.062(3) Uani 1 1 d . C .
O40 O 0.5764(5) 0.7683(5) 0.2525(2) 0.103(3) Uiso 1 1 d . D .
C40 C 0.6685(5) 0.9016(6) 0.1208(2) 0.067(3) Uani 1 1 d . . .
H40 H 0.6666 0.8873 0.1076 0.080 Uiso 1 1 calc R C .
O41 O 0.4734(9) 0.7483(9) 0.2057(4) 0.090(6) Uiso 0.50 1 d P D .
C41 C 0.6336(5) 0.8681(5) 0.13619(18) 0.054(3) Uani 1 1 d . D .
O42 O 0.5278(8) 0.6756(7) 0.2248(3) 0.062(4) Uiso 0.50 1 d P D 2
C42 C 0.6372(5) 0.8924(5) 0.15620(16) 0.053(3) Uani 1 1 d . . .
O43 O 0.5515(16) 0.6739(14) 0.2217(6) 0.067(9) Uiso 0.25 1 d P D 1
C43 C 0.7427(6) 0.9958(6) 0.1071(2) 0.072(4) Uani 1 1 d . . .
O44 O 0.8319(7) 0.8283(6) 0.1163(3) 0.060(4) Uiso 0.50 1 d P C .
C44 C 0.5498(7) 0.8613(8) 0.1708(3) 0.092(5) Uani 1 1 d . . .
H44A H 0.5575 0.8978 0.1740 0.138 Uiso 1 1 calc R D .
H44B H 0.5244 0.8361 0.1809 0.138 Uiso 1 1 calc R . .
H44C H 0.5340 0.8511 0.1571 0.138 Uiso 1 1 calc R . .
O45 O 0.9055(10) 0.9715(10) 0.1562(4) 0.080(6) Uiso 0.50 1 d P C .
C45 C 0.5901(6) 0.8088(5) 0.1318(2) 0.065(3) Uani 1 1 d . . .
H45A H 0.5543 0.8060 0.1324 0.078 Uiso 1 1 calc R D .
H45B H 0.5952 0.7999 0.1176 0.078 Uiso 1 1 calc R . .
O46 O 0.9042(14) 0.9572(14) 0.1500(6) 0.109(11) Uiso 0.50 1 d P C .
C46 C 0.5900(6) 0.7665(5) 0.14626(17) 0.058(3) Uani 1 1 d . C .
O47 O 0.8513(9) 1.0146(9) 0.1268(4) 0.074(6) Uiso 0.50 1 d P C 2
C47 C 0.5402(6) 0.7292(5) 0.15510(19) 0.066(3) Uani 1 1 d . C .
H47 H 0.5091 0.7317 0.1521 0.079 Uiso 1 1 calc R . .
O48 O 0.8463(10) 1.0257(10) 0.1333(4) 0.082(7) Uiso 0.50 1 d P C 1
C48 C 0.5356(6) 0.6870(6) 0.16886(19) 0.062(3) Uani 1 1 d . C .
O49 O 0.7782(7) 0.8978(7) 0.0959(3) 0.060(4) Uiso 0.50 1 d P C .
C49 C 0.5832(7) 0.6851(5) 0.1732(2) 0.074(4) Uani 1 1 d . C .
H49 H 0.5811 0.6581 0.1821 0.088 Uiso 1 1 calc R . .
O50 O 0.3861(9) 0.5637(9) 0.2162(4) 0.090(6) Uiso 0.50 1 d P . .
C50 C 0.6323(6) 0.7214(5) 0.16470(19) 0.059(3) Uani 1 1 d . . .
O51 O 0.3930(12) 0.4803(12) 0.2330(5) 0.117(8) Uiso 0.50 1 d P E 6
C51 C 0.6368(5) 0.7611(5) 0.15045(18) 0.054(3) Uani 1 1 d . C .
O52 O 0.4540(12) 0.5289(12) 0.2375(5) 0.050(6) Uiso 0.25 1 d P F 5
C52 C 0.4765(9) 0.6471(6) 0.1768(2) 0.101(6) Uani 1 1 d . . .
O53 O 0.429(3) 0.519(3) 0.1964(12) 0.14(2) Uiso 0.25 1 d P . .
C53 C 0.6874(7) 0.7709(7) 0.1206(3) 0.090(5) Uani 1 1 d . . .
H53A H 0.6798 0.7340 0.1230 0.135 Uiso 1 1 calc R C .
H53B H 0.7236 0.7925 0.1149 0.135 Uiso 1 1 calc R . .
H53C H 0.6609 0.7704 0.1110 0.135 Uiso 1 1 calc R . .
O54 O 0.4265(7) 0.4378(8) 0.1997(3) 0.072(4) Uiso 0.50 1 d P . .
C54 C 0.6824(7) 0.7162(5) 0.1696(2) 0.079(4) Uani 1 1 d . D .
H54A H 0.6911 0.7020 0.1572 0.095 Uiso 1 1 calc R . .
H54B H 0.6724 0.6888 0.1805 0.095 Uiso 1 1 calc R . .
O55 O 0.5002(18) 0.442(2) 0.2443(7) 0.084(11) Uiso 0.25 1 d P G 1
C55 C 0.7352(6) 0.7685(6) 0.1765(3) 0.078(4) Uani 1 1 d . . .
O56 O 0.521(2) 0.480(3) 0.2431(10) 0.114(18) Uiso 0.25 1 d P H 9
C56 C 0.7864(7) 0.7863(7) 0.1676(3) 0.090(5) Uani 1 1 d . C .
H56 H 0.7880 0.7665 0.1563 0.108 Uiso 1 1 calc R . .
O57 O 0.5149(9) 0.5411(9) 0.1978(4) 0.035(5) Uiso 0.25 1 d P I 3
C57 C 0.8342(7) 0.8300(7) 0.1739(3) 0.088(5) Uani 1 1 d . C .
O58 O 0.521(3) 0.552(3) 0.2100(14) 0.15(3) Uiso 0.25 1 d P J 4
C58 C 0.8324(7) 0.8614(8) 0.1887(2) 0.083(5) Uani 1 1 d . C .
H58 H 0.8645 0.8933 0.1925 0.099 Uiso 1 1 calc R . .
O59 O 0.5778(14) 0.5651(14) 0.2314(6) 0.063(8) Uiso 0.25 1 d P K 7
C59 C 0.7802(6) 0.8472(5) 0.1995(2) 0.071(4) Uani 1 1 d . . .
O60 O 1.0019(18) 0.9364(18) 0.1110(7) 0.088(11) Uiso 0.25 1 d P L 2
C60 C 0.7347(7) 0.8003(6) 0.1929(2) 0.070(4) Uani 1 1 d . D .
O61 O 0.9004(12) 0.9344(13) 0.1053(5) 0.124(9) Uiso 0.50 1 d P M 1
C61 C 0.8911(10) 0.8446(12) 0.1614(5) 0.147(11) Uani 1 1 d . . .
O62 O 0.8783(4) 1.0024(5) 0.0808(2) 0.003(2) Uiso 0.33 1 d P N 1
C62 C 0.6801(7) 0.7476(7) 0.2214(2) 0.083(4) Uani 1 1 d . . .
H62A H 0.6996 0.7282 0.2190 0.124 Uiso 1 1 calc R D .
H62B H 0.6418 0.7217 0.2234 0.124 Uiso 1 1 calc R . .
H62C H 0.6944 0.7702 0.2336 0.124 Uiso 1 1 calc R . .
C63 C 0.7803(7) 0.8806(7) 0.2174(3) 0.080(4) Uani 1 1 d . D .
H63A H 0.8163 0.9133 0.2182 0.096 Uiso 1 1 calc R . .
H63B H 0.7752 0.8597 0.2301 0.096 Uiso 1 1 calc R . .
O64 O 0.9021(7) 1.0359(8) 0.0876(2) 0.022(3) Uiso 0.33 1 d P O 2
C64 C 0.7377(5) 0.8983(5) 0.21696(18) 0.059(3) Uani 1 1 d . . .
O65 O 0.986(2) 0.928(2) 0.2045(9) 0.104(14) Uiso 0.25 1 d P P 6
C65 C 0.7054(7) 0.8892(5) 0.23437(19) 0.075(4) Uani 1 1 d . D .
H65 H 0.7109 0.8721 0.2458 0.091 Uiso 1 1 calc R . .
O66 O 0.972(2) 0.900(2) 0.2131(9) 0.108(15) Uiso 0.25 1 d P Q 8
C66 C 0.6650(6) 0.9042(5) 0.2360(2) 0.072(4) Uani 1 1 d . D .
Rb67 Rb 0.78358(13) 1.14122(12) 0.12838(5) 0.0894(8) Uiso 0.70 1 d P . .
O67 O 0.907(3) 0.985(3) 0.2445(11) 0.131(19) Uiso 0.25 1 d P R 3
C67 C 0.6583(5) 0.9298(4) 0.21859(19) 0.058(3) Uani 1 1 d . D .
H67 H 0.6312 0.9396 0.2188 0.070 Uiso 1 1 calc R . .
O68 O 0.9578(8) 1.0035(7) 0.2536(3) 0.051(5) Uiso 0.50 1 d P S 5
C68 C 0.6907(6) 0.9414(5) 0.20075(18) 0.060(3) Uani 1 1 d . . .
O69 O 0.9539(16) 1.0088(17) 0.2591(7) 0.055(11) Uiso 0.25 1 d P T 4
C69 C 0.7276(6) 0.9252(4) 0.20040(18) 0.060(3) Uani 1 1 d . C .
O70 O 0.8970(12) 1.0017(12) 0.3338(5) 0.055(7) Uiso 0.25 1 d P U 6
C70 C 0.6366(9) 0.8935(6) 0.2552(3) 0.095(5) Uani 1 1 d . . .
O71 O 0.9407(7) 1.0649(7) 0.3401(3) 0.069(4) Uiso 0.50 1 d P V 5
C71 C 0.8138(7) 0.9939(6) 0.1843(3) 0.080(4) Uani 1 1 d . . .
H71A H 0.8044 1.0222 0.1830 0.120 Uiso 1 1 calc R C .
H71B H 0.8383 0.9972 0.1732 0.120 Uiso 1 1 calc R . .
H71C H 0.8315 0.9975 0.1975 0.120 Uiso 1 1 calc R . .
O72 O 1.0278(10) 1.1293(10) 0.3124(4) 0.071(7) Uiso 0.50 1 d P W 4
C72 C 0.6818(6) 0.9701(5) 0.1819(2) 0.065(3) Uani 1 1 d . D .
H72A H 0.6486 0.9716 0.1844 0.078 Uiso 1 1 calc R . .
H72B H 0.7121 1.0077 0.1816 0.078 Uiso 1 1 calc R . .
O73 O 0.7326(19) 1.3326(17) 0.3505(7) 0.080(11) Uiso 0.25 1 d P X 8
O74 O 0.7124(6) 1.3345(6) 0.3447(3) 0.049(3) Uiso 0.50 1 d P Y 7
O75 O 0.7493(14) 1.3342(14) 0.3350(6) 0.064(8) Uiso 0.25 1 d P Z 9
O76 O 0.7205(12) 1.3589(12) 0.3149(5) 0.050(6) Uiso 0.25 1 d P A 7
O77 O 0.7399(17) 1.3764(15) 0.3050(7) 0.059(10) Uiso 0.25 1 d P B 6
O78 O 0.7251(6) 1.3782(6) 0.3012(2) 0.042(4) Uiso 0.50 1 d P C 5
O79 O 1.035(3) 1.504(3) 0.2416(13) 0.15(2) Uiso 0.25 1 d P . .
O80 O 0.6616(11) 1.2866(11) 0.2176(5) 0.046(6) Uiso 0.25 1 d P D 2
O81 O 0.6804(19) 1.2788(19) 0.2056(8) 0.091(12) Uiso 0.25 1 d P E 1
O82 O 0.6319(11) 1.2662(11) 0.2060(5) 0.047(6) Uiso 0.25 1 d P F 3
O83 O 0.627(4) 1.266(4) 0.1781(14) 0.18(3) Uiso 0.25 1 d P G 1
O84 O 0.702(2) 1.227(2) 0.1498(8) 0.066(14) Uiso 0.25 1 d P H 1
O63 O 0.8870(5) 1.0139(6) 0.0891(2) 0.003(2) Uiso 0.33 1 d P I 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Rb1 0.0746(8) 0.0748(8) 0.0797(9) 0.0036(7) -0.0128(7) 0.0412(7)
C1 0.051(6) 0.051(6) 0.048(6) 0.001(5) 0.023(5) 0.007(5)
Rb2 0.0905(8) 0.0588(6) 0.0480(6) 0.0048(5) -0.0088(6) 0.0449(6)
C2 0.051(6) 0.050(6) 0.058(7) -0.003(5) 0.005(5) 0.011(5)
Rb3 0.0801(9) 0.0649(7) 0.0790(12) -0.0060(7) 0.0313(7) 0.0145(7)
O3 0.054(4) 0.048(4) 0.066(5) -0.001(4) 0.008(4) 0.011(3)
C3 0.079(8) 0.066(7) 0.051(7) -0.010(5) 0.014(6) 0.030(7)
Rb4 0.0853(11) 0.0978(11) 0.188(2) -0.0764(13) -0.0453(12) 0.0561(10)
C4 0.061(7) 0.074(8) 0.069(9) 0.004(7) 0.022(7) 0.013(6)
C5 0.055(6) 0.065(7) 0.042(6) -0.001(5) 0.019(5) 0.019(5)
O6 0.052(4) 0.053(4) 0.062(5) -0.012(4) -0.005(4) 0.017(4)
C6 0.061(7) 0.060(6) 0.045(6) -0.010(5) 0.018(5) 0.021(5)
C7 0.096(11) 0.058(8) 0.080(10) 0.011(7) -0.001(8) 0.025(8)
C8 0.110(15) 0.121(16) 0.089(13) 0.040(12) 0.007(11) -0.001(12)
O9 0.061(6) 0.066(6) 0.119(10) -0.009(6) 0.034(6) 0.025(5)
C9 0.048(6) 0.071(7) 0.049(6) -0.017(5) 0.003(5) 0.017(5)
C10 0.063(7) 0.048(6) 0.058(7) -0.012(5) -0.001(5) 0.023(5)
C11 0.074(8) 0.045(6) 0.062(8) -0.023(5) -0.005(6) 0.020(6)
O12 0.072(6) 0.056(5) 0.077(6) -0.021(4) 0.021(5) 0.017(4)
C12 0.077(8) 0.053(7) 0.091(10) -0.031(7) -0.021(8) 0.033(6)
C13 0.088(10) 0.039(6) 0.104(12) -0.018(7) 0.017(9) 0.018(6)
C14 0.048(6) 0.064(7) 0.086(10) -0.036(7) -0.006(6) 0.024(6)
C15 0.051(6) 0.036(5) 0.080(9) -0.016(5) 0.016(6) 0.003(5)
C16 0.070(9) 0.058(8) 0.165(19) -0.043(10) -0.025(11) 0.024(7)
C17 0.135(15) 0.077(10) 0.083(11) 0.007(8) 0.015(10) 0.048(10)
C18 0.056(7) 0.075(9) 0.095(11) -0.003(8) 0.018(7) 0.010(6)
C19 0.045(6) 0.089(10) 0.078(10) -0.007(8) 0.033(6) 0.008(6)
C20 0.058(7) 0.070(8) 0.076(10) 0.000(7) 0.023(7) 0.005(6)
C21 0.087(13) 0.15(2) 0.117(17) -0.023(16) 0.063(13) -0.004(13)
C22 0.069(10) 0.079(12) 0.20(3) -0.078(15) 0.078(14) -0.024(9)
C23 0.068(9) 0.069(10) 0.086(12) -0.004(8) 0.034(8) 0.003(8)
C24 0.054(8) 0.085(11) 0.16(2) -0.056(13) 0.067(11) -0.010(8)
C26 0.069(10) 0.113(14) 0.16(2) -0.042(13) 0.020(11) 0.036(9)
C27 0.090(12) 0.119(15) 0.16(2) -0.069(15) 0.059(13) 0.020(11)
C28 0.071(9) 0.076(9) 0.115(14) -0.045(9) 0.018(9) 0.012(7)
O29 0.080(5) 0.061(4) 0.043(4) 0.016(3) 0.013(4) 0.047(4)
C29 0.088(10) 0.080(10) 0.115(13) -0.039(9) 0.003(9) 0.056(9)
C30 0.055(8) 0.075(10) 0.130(16) -0.022(10) 0.028(9) 0.014(7)
C31 0.121(17) 0.065(10) 0.21(3) -0.067(13) -0.050(17) 0.043(11)
C32 0.074(8) 0.058(7) 0.089(10) -0.029(7) 0.007(7) 0.019(7)
O33 0.068(5) 0.058(4) 0.049(4) -0.011(3) -0.009(4) 0.033(4)
C33 0.066(8) 0.065(8) 0.098(12) -0.038(8) 0.014(8) 0.014(7)
C34 0.101(11) 0.067(8) 0.095(12) -0.002(8) 0.039(9) 0.032(8)
C35 0.073(9) 0.092(11) 0.088(12) -0.040(9) 0.015(8) 0.014(8)
O36 0.087(6) 0.054(4) 0.066(5) -0.001(4) -0.026(5) 0.045(4)
C36 0.083(9) 0.048(6) 0.106(11) -0.037(7) -0.003(8) 0.026(6)
C37 0.069(7) 0.067(7) 0.064(7) 0.008(5) -0.001(6) 0.054(6)
C38 0.082(8) 0.066(7) 0.060(7) 0.021(6) 0.009(6) 0.051(7)
O39 0.071(5) 0.054(4) 0.043(4) -0.001(3) -0.002(3) 0.036(4)
C39 0.069(7) 0.070(7) 0.058(7) 0.019(6) 0.000(6) 0.043(6)
C40 0.076(8) 0.096(9) 0.046(6) 0.026(6) 0.007(6) 0.056(8)
C41 0.069(7) 0.062(6) 0.046(6) 0.011(5) -0.004(5) 0.044(6)
C42 0.083(7) 0.064(7) 0.040(5) 0.018(5) 0.005(5) 0.059(6)
C43 0.102(10) 0.081(9) 0.062(8) 0.005(6) -0.017(7) 0.067(8)
C44 0.081(10) 0.098(11) 0.118(14) 0.028(10) 0.005(9) 0.061(9)
C45 0.092(9) 0.059(7) 0.049(7) 0.008(5) -0.018(6) 0.042(7)
C46 0.092(8) 0.058(6) 0.034(5) -0.011(5) -0.014(5) 0.045(6)
C47 0.078(8) 0.065(7) 0.049(7) 0.005(5) 0.007(6) 0.032(6)
C48 0.083(8) 0.076(8) 0.040(6) -0.014(5) -0.010(5) 0.048(7)
C49 0.130(12) 0.055(7) 0.053(7) -0.015(6) -0.018(8) 0.058(8)
C50 0.086(8) 0.046(6) 0.052(6) -0.014(5) -0.020(6) 0.038(6)
C51 0.070(7) 0.065(7) 0.046(6) -0.010(5) -0.017(5) 0.048(6)
C52 0.168(18) 0.048(7) 0.054(8) 0.006(6) 0.000(10) 0.029(9)
C53 0.085(10) 0.091(11) 0.080(10) -0.044(9) -0.008(8) 0.035(8)
C54 0.124(12) 0.049(6) 0.077(9) -0.025(6) -0.042(9) 0.052(8)
C55 0.091(10) 0.069(8) 0.107(11) -0.016(7) -0.035(8) 0.065(8)
C56 0.105(12) 0.093(11) 0.106(13) 0.009(9) -0.019(10) 0.075(10)
C57 0.086(10) 0.087(10) 0.103(13) -0.012(9) -0.043(9) 0.053(9)
C58 0.088(9) 0.123(12) 0.072(9) 0.040(9) 0.002(7) 0.080(10)
C59 0.099(10) 0.065(7) 0.068(8) 0.000(6) -0.030(7) 0.055(8)
C60 0.099(10) 0.070(8) 0.075(9) -0.002(7) -0.022(8) 0.068(8)
C61 0.142(19) 0.20(3) 0.16(2) 0.07(2) -0.006(17) 0.13(2)
C62 0.105(11) 0.101(11) 0.067(9) 0.019(8) -0.022(8) 0.070(10)
C63 0.083(9) 0.084(9) 0.071(9) -0.015(7) -0.038(8) 0.041(8)
C64 0.076(7) 0.067(7) 0.039(6) -0.016(5) -0.005(5) 0.039(6)
C65 0.112(11) 0.060(7) 0.034(6) 0.001(5) -0.010(6) 0.027(7)
C66 0.092(9) 0.057(7) 0.046(7) -0.002(5) 0.015(6) 0.021(7)
C67 0.074(7) 0.039(5) 0.057(7) -0.001(5) 0.017(6) 0.025(5)
C68 0.086(8) 0.062(7) 0.037(6) -0.012(5) 0.004(5) 0.040(6)
C69 0.096(9) 0.038(5) 0.044(6) -0.004(4) -0.002(6) 0.032(6)
C70 0.147(16) 0.069(9) 0.066(9) -0.001(7) -0.022(10) 0.050(10)
C71 0.104(11) 0.069(8) 0.068(9) -0.014(7) -0.020(8) 0.044(8)
C72 0.086(8) 0.050(6) 0.077(9) 0.013(6) 0.027(7) 0.046(6)

_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
Rb1 O46 2.89(3) . ?
Rb1 O33 2.950(8) . ?
Rb1 O47 2.95(2) . ?
Rb1 O45 3.03(2) . ?
Rb1 O49 3.000(18) . ?
Rb1 O39 3.016(8) . ?
Rb1 O48 3.09(2) . ?
Rb1 O44 3.341(16) . ?
Rb1 C57 3.522(15) . ?
Rb1 C39 3.527(11) . ?
Rb1 C56 3.591(14) . ?
Rb1 C58 3.607(12) . ?
O1 C7 1.25(2) . ?
O1 Rb5 2.731(16) 17_564 ?
O1 Rb67 2.845(15) 17_564 ?
C1 C6 1.377(17) . ?
C1 C2 1.389(17) . ?
C1 O3 1.409(16) . ?
Rb2 O41 2.83(2) . ?
Rb2 O36 2.878(9) . ?
Rb2 O29 2.913(7) . ?
Rb2 O40 2.981(14) . ?
Rb2 O42 2.991(17) . ?
Rb2 O43 3.01(4) . ?
Rb2 C66 3.427(13) . ?
Rb2 C48 3.462(12) . ?
Rb2 C67 3.517(10) . ?
Rb2 C49 3.564(11) . ?
Rb2 C65 3.566(13) . ?
Rb2 C47 3.641(13) . ?
O2 C7 1.13(2) . ?
C2 C3 1.29(2) . ?
C2 C36 1.535(17) . ?
Rb3 O18 2.76(5) . ?
Rb3 O19 2.82(8) . ?
Rb3 O12 2.869(10) . ?
Rb3 O21 2.91(3) . ?
Rb3 O6 2.927(9) . ?
Rb3 O20 3.12(4) . ?
Rb3 C4 3.271(13) . ?
Rb3 C21 3.361(17) . ?
Rb3 C3 3.421(13) . ?
Rb3 C22 3.472(15) . ?
Rb3 C20 3.478(13) . ?
Rb3 C5 3.502(10) . ?
O3 C8 1.45(2) . ?
O3 Rb4 2.972(9) . ?
C3 C4 1.46(2) . ?
Rb4 O9 2.962(14) . ?
Rb4 O16 2.993(18) . ?
Rb4 O13 3.048(18) . ?
Rb4 O14 3.22(2) . ?
Rb4 O15 3.25(2) . ?
Rb4 O17 3.31(4) . ?
Rb4 C12 3.480(12) . ?
Rb4 C30 3.515(17) . ?
Rb4 C31 3.592(18) . ?
Rb4 C13 3.612(12) . ?
Rb4 C29 3.631(16) . ?
O4 C16 1.17(2) . ?
O4 Rb5 2.533(17) . ?
O4 Rb67 3.010(16) . ?
C4 C5 1.41(2) . ?
C4 C7 1.44(2) . ?
Rb5 O23 2.23(2) . ?
Rb5 O1 2.731(16) 11_464 ?
Rb5 O25 2.95(3) . ?
Rb5 O24 2.97(3) . ?
Rb5 O26 3.122(12) . ?
Rb5 O22 3.25(2) . ?
Rb5 O20 3.43(4) 11_464 ?
Rb5 O37 3.537(18) 10_554 ?
O5 C16 1.27(2) . ?
C5 C6 1.429(19) . ?
O6 C15 1.314(17) . ?
O6 C17 1.441(19) . ?
C6 C9 1.525(16) . ?
O7 C25 1.23(3) . ?
O8 C25 1.38(3) . ?
O9 C24 1.31(3) . ?
O9 C26 1.448(18) . ?
C9 C10 1.496(17) . ?
O10 C34 1.23(2) . ?
C10 C11 1.312(19) . ?
C10 C15 1.444(19) . ?
O11 C34 1.20(2) . ?
C11 C12 1.43(2) . ?
O12 C33 1.36(2) . ?
O12 C35 1.399(19) . ?
C12 C13 1.41(2) . ?
C12 C16 1.60(3) . ?
C13 C14 1.38(2) . ?
C14 C15 1.373(17) . ?
C14 C18 1.58(2) . ?
C18 C19 1.48(2) . ?
C19 C20 1.31(2) . ?
C19 C24 1.47(3) . ?
O20 Rb5 3.43(4) 17_564 ?
C20 C21 1.35(3) . ?
C21 C22 1.50(4) . ?
C21 C25 1.52(4) . ?
O22 Rb67 3.17(2) . ?
C22 C23 1.27(4) . ?
O23 Rb67 2.227(19) . ?
C23 C24 1.41(3) . ?
C23 C27 1.42(3) . ?
O24 O25 0.53(4) . ?
O24 Rb67 2.84(3) . ?
O25 Rb67 2.84(3) . ?
O26 C43 1.240(16) . ?
O26 Rb67 2.754(11) . ?
O27 O28 0.90(9) . ?
O27 C43 1.273(18) . ?
C27 C28 1.57(3) . ?
O28 C43 1.80(9) . ?
C28 C33 1.39(2) . ?
C28 C29 1.47(3) . ?
O29 C42 1.407(13) . ?
O29 C44 1.411(16) . ?
C29 C30 1.26(3) . ?
O30 C52 1.16(3) . ?
C30 C31 1.19(3) . ?
C30 C34 1.62(3) . ?
O31 C52 1.31(4) . ?
C31 C32 1.51(3) . ?
O32 C52 1.38(3) . ?
C32 C33 1.33(2) . ?
C32 C36 1.50(2) . ?
O33 C51 1.348(15) . ?
O33 C53 1.452(16) . ?
O34 C61 1.18(4) . ?
O35 C61 1.36(3) . ?
O36 C60 1.355(19) . ?
O36 C62 1.460(15) . ?
O37 C70 1.25(2) . ?
O37 Rb67 3.157(17) 16_544 ?
O37 Rb5 3.537(18) 16_544 ?
C37 C38 1.385(17) . ?
C37 C42 1.400(18) . ?
C37 C72 1.471(19) . ?
O38 C70 1.33(2) . ?
C38 C39 1.395(19) . ?
O39 C69 1.413(15) . ?
O39 C71 1.475(17) . ?
C39 C40 1.44(2) . ?
C39 C43 1.53(2) . ?
C40 C41 1.375(17) . ?
C41 C42 1.433(16) . ?
C41 C45 1.521(18) . ?
O45 O46 0.55(4) . ?
C45 C46 1.508(15) . ?
C46 C47 1.381(19) . ?
C46 C51 1.423(16) . ?
C47 C48 1.432(18) . ?
C48 C49 1.39(2) . ?
C48 C52 1.55(3) . ?
C49 C50 1.35(2) . ?
C50 C51 1.398(16) . ?
C50 C54 1.52(2) . ?
O52 O79 1.19(8) 2_765 ?
C54 C55 1.54(2) . ?
C55 C56 1.39(2) . ?
C55 C60 1.39(2) . ?
O56 O79 1.89(10) 2_765 ?
C56 C57 1.35(2) . ?
C57 C58 1.31(2) . ?
C57 C61 1.65(3) . ?
O58 O79 2.12(12) 2_765 ?
C58 C59 1.49(2) . ?
C59 C60 1.37(2) . ?
C59 C63 1.48(2) . ?
C63 C64 1.507(19) . ?
C64 C65 1.380(19) . ?
C64 C69 1.413(17) . ?
C65 C66 1.40(2) . ?
C66 C67 1.39(2) . ?
C66 C70 1.41(2) . ?
Rb67 O1 2.845(15) 11_464 ?
Rb67 O37 3.157(17) 10_554 ?
C67 C68 1.395(16) . ?
C68 C69 1.323(19) . ?
C68 C72 1.542(18) . ?
O79 O56 1.89(10) 3_675 ?
O79 O52 1.19(8) 3_675 ?
O79 O58 2.12(12) 3_675 ?

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
O46 Rb1 O33 146.8(7) . . ?
O46 Rb1 O47 63.5(8) . . ?
O33 Rb1 O47 146.9(5) . . ?
O46 Rb1 O45 10.4(8) . . ?
O33 Rb1 O45 151.6(5) . . ?
O47 Rb1 O45 61.0(6) . . ?
O46 Rb1 O49 103.7(8) . . ?
O33 Rb1 O49 83.9(4) . . ?
O47 Rb1 O49 71.8(6) . . ?
O45 Rb1 O49 110.9(6) . . ?
O46 Rb1 O39 93.3(7) . . ?
O33 Rb1 O39 97.1(2) . . ?
O47 Rb1 O39 91.9(5) . . ?
O45 Rb1 O39 83.3(5) . . ?
O49 Rb1 O39 147.2(3) . . ?
O46 Rb1 O48 66.0(8) . . ?
O33 Rb1 O48 146.8(5) . . ?
O47 Rb1 O48 10.7(6) . . ?
O45 Rb1 O48 61.5(7) . . ?
O49 Rb1 O48 80.4(6) . . ?
O39 Rb1 O48 81.4(5) . . ?
O46 Rb1 O44 75.2(8) . . ?
O33 Rb1 O44 80.5(3) . . ?
O47 Rb1 O44 106.0(6) . . ?
O45 Rb1 O44 85.4(6) . . ?
O49 Rb1 O44 62.0(4) . . ?
O39 Rb1 O44 150.7(3) . . ?
O48 Rb1 O44 116.3(6) . . ?
O46 Rb1 C57 64.4(7) . . ?
O33 Rb1 C57 84.9(3) . . ?
O47 Rb1 C57 127.6(5) . . ?
O45 Rb1 C57 66.8(5) . . ?
O49 Rb1 C57 127.0(5) . . ?
O39 Rb1 C57 85.7(4) . . ?
O48 Rb1 C57 127.7(5) . . ?
O44 Rb1 C57 65.1(4) . . ?
O46 Rb1 C39 127.7(7) . . ?
O33 Rb1 C39 85.3(3) . . ?
O47 Rb1 C39 65.2(5) . . ?
O45 Rb1 C39 122.2(5) . . ?
O49 Rb1 C39 68.4(4) . . ?
O39 Rb1 C39 79.0(3) . . ?
O48 Rb1 C39 61.7(5) . . ?
O44 Rb1 C39 129.4(4) . . ?
C57 Rb1 C39 160.6(4) . . ?
O46 Rb1 C56 84.9(7) . . ?
O33 Rb1 C56 63.4(3) . . ?
O47 Rb1 C56 148.3(5) . . ?
O45 Rb1 C56 88.3(5) . . ?
O49 Rb1 C56 117.1(5) . . ?
O39 Rb1 C56 91.9(4) . . ?
O48 Rb1 C56 149.5(5) . . ?
O44 Rb1 C56 60.8(4) . . ?
C57 Rb1 C56 21.8(4) . . ?
C39 Rb1 C56 146.2(4) . . ?
O46 Rb1 C58 63.4(7) . . ?
O33 Rb1 C58 92.7(3) . . ?
O47 Rb1 C58 119.8(5) . . ?
O45 Rb1 C58 61.6(6) . . ?
O49 Rb1 C58 147.7(4) . . ?
O39 Rb1 C58 65.1(3) . . ?
O48 Rb1 C58 115.8(6) . . ?
O44 Rb1 C58 85.8(4) . . ?
C57 Rb1 C58 21.2(4) . . ?
C39 Rb1 C58 143.5(3) . . ?
C56 Rb1 C58 37.0(4) . . ?
C7 O1 Rb5 149.8(13) . 17_564 ?
C7 O1 Rb67 150.1(12) . 17_564 ?
Rb5 O1 Rb67 10.26(15) 17_564 17_564 ?
C6 C1 C2 122.3(13) . . ?
C6 C1 O3 116.4(11) . . ?
C2 C1 O3 121.2(11) . . ?
O41 Rb2 O36 155.9(5) . . ?
O41 Rb2 O29 88.2(5) . . ?
O36 Rb2 O29 102.1(2) . . ?
O41 Rb2 O40 87.2(5) . . ?
O36 Rb2 O40 94.3(3) . . ?
O29 Rb2 O40 149.0(3) . . ?
O41 Rb2 O42 69.9(6) . . ?
O36 Rb2 O42 90.7(4) . . ?
O29 Rb2 O42 146.8(4) . . ?
O40 Rb2 O42 57.4(4) . . ?
O41 Rb2 O43 82.4(9) . . ?
O36 Rb2 O43 77.1(8) . . ?
O29 Rb2 O43 147.2(7) . . ?
O40 Rb2 O43 62.1(8) . . ?
O42 Rb2 O43 13.8(7) . . ?
O41 Rb2 C66 116.4(6) . . ?
O36 Rb2 C66 85.8(3) . . ?
O29 Rb2 C66 88.8(3) . . ?
O40 Rb2 C66 66.2(3) . . ?
O42 Rb2 C66 123.0(4) . . ?
O43 Rb2 C66 123.5(8) . . ?
O41 Rb2 C48 74.1(5) . . ?
O36 Rb2 C48 85.5(3) . . ?
O29 Rb2 C48 83.0(3) . . ?
O40 Rb2 C48 124.8(3) . . ?
O42 Rb2 C48 67.3(4) . . ?
O43 Rb2 C48 64.2(7) . . ?
C66 Rb2 C48 166.6(3) . . ?
O41 Rb2 C67 110.0(5) . . ?
O36 Rb2 C67 94.1(3) . . ?
O29 Rb2 C67 66.0(3) . . ?
O40 Rb2 C67 87.0(3) . . ?
O42 Rb2 C67 144.3(4) . . ?
O43 Rb2 C67 146.5(7) . . ?
C66 Rb2 C67 23.1(3) . . ?
C48 Rb2 C67 148.2(3) . . ?
O41 Rb2 C49 95.1(6) . . ?
O36 Rb2 C49 63.1(3) . . ?
O29 Rb2 C49 92.2(3) . . ?
O40 Rb2 C49 118.7(3) . . ?
O42 Rb2 C49 66.2(4) . . ?
O43 Rb2 C49 57.7(8) . . ?
C66 Rb2 C49 148.5(4) . . ?
C48 Rb2 C49 22.8(3) . . ?
C67 Rb2 C49 145.3(3) . . ?
O41 Rb2 C65 138.2(6) . . ?
O36 Rb2 C65 63.0(3) . . ?
O29 Rb2 C65 96.0(3) . . ?
O40 Rb2 C65 68.2(3) . . ?
O42 Rb2 C65 117.0(4) . . ?
O43 Rb2 C65 111.8(7) . . ?
C66 Rb2 C65 23.0(4) . . ?
C48 Rb2 C65 147.7(4) . . ?
C67 Rb2 C65 39.0(3) . . ?
C49 Rb2 C65 126.1(4) . . ?
O41 Rb2 C47 73.3(5) . . ?
O36 Rb2 C47 92.9(3) . . ?
O29 Rb2 C47 60.0(3) . . ?
O40 Rb2 C47 145.7(3) . . ?
O42 Rb2 C47 89.1(4) . . ?
O43 Rb2 C47 87.2(7) . . ?
C66 Rb2 C47 147.9(3) . . ?
C48 Rb2 C47 23.1(3) . . ?
C67 Rb2 C47 125.8(3) . . ?
C49 Rb2 C47 39.2(3) . . ?
C65 Rb2 C47 143.0(3) . . ?
C3 C2 C1 119.3(13) . . ?
C3 C2 C36 120.2(12) . . ?
C1 C2 C36 120.5(13) . . ?
O18 Rb3 O19 31.0(18) . . ?
O18 Rb3 O12 164.1(11) . . ?
O19 Rb3 O12 159.7(17) . . ?
O18 Rb3 O21 94.9(12) . . ?
O19 Rb3 O21 76.3(17) . . ?
O12 Rb3 O21 85.5(6) . . ?
O18 Rb3 O6 83.7(11) . . ?
O19 Rb3 O6 91.2(17) . . ?
O12 Rb3 O6 102.4(3) . . ?
O21 Rb3 O6 155.8(6) . . ?
O18 Rb3 O20 74.8(13) . . ?
O19 Rb3 O20 83.0(17) . . ?
O12 Rb3 O20 93.1(8) . . ?
O21 Rb3 O20 52.5(10) . . ?
O6 Rb3 O20 147.4(8) . . ?
O18 Rb3 C4 79.0(11) . . ?
O19 Rb3 C4 109.6(17) . . ?
O12 Rb3 C4 86.8(3) . . ?
O21 Rb3 C4 118.6(6) . . ?
O6 Rb3 C4 84.9(3) . . ?
O20 Rb3 C4 67.3(9) . . ?
O18 Rb3 C21 108.0(12) . . ?
O19 Rb3 C21 78.9(17) . . ?
O12 Rb3 C21 87.4(6) . . ?
O21 Rb3 C21 72.9(7) . . ?
O6 Rb3 C21 84.6(5) . . ?
O20 Rb3 C21 125.1(10) . . ?
C4 Rb3 C21 166.6(7) . . ?
O18 Rb3 C3 103.7(11) . . ?
O19 Rb3 C3 133.5(16) . . ?
O12 Rb3 C3 61.7(3) . . ?
O21 Rb3 C3 111.3(6) . . ?
O6 Rb3 C3 92.3(3) . . ?
O20 Rb3 C3 69.9(8) . . ?
C4 Rb3 C3 25.1(4) . . ?
C21 Rb3 C3 147.6(6) . . ?
O18 Rb3 C22 133.1(12) . . ?
O19 Rb3 C22 103.2(17) . . ?
O12 Rb3 C22 62.1(4) . . ?
O21 Rb3 C22 72.5(8) . . ?
O6 Rb3 C22 90.8(5) . . ?
O20 Rb3 C22 121.8(9) . . ?
C4 Rb3 C22 147.0(6) . . ?
C21 Rb3 C22 25.3(6) . . ?
C3 Rb3 C22 123.1(5) . . ?
O18 Rb3 C20 100.2(11) . . ?
O19 Rb3 C20 77.3(16) . . ?
O12 Rb3 C20 95.6(4) . . ?
O21 Rb3 C20 94.7(6) . . ?
O6 Rb3 C20 62.1(3) . . ?
O20 Rb3 C20 145.2(9) . . ?
C4 Rb3 C20 146.7(4) . . ?
C21 Rb3 C20 22.8(5) . . ?
C3 Rb3 C20 142.6(4) . . ?
C22 Rb3 C20 39.5(4) . . ?
O18 Rb3 C5 74.6(11) . . ?
O19 Rb3 C5 104.6(17) . . ?
O12 Rb3 C5 95.2(3) . . ?
O21 Rb3 C5 141.4(6) . . ?
O6 Rb3 C5 61.5(3) . . ?
O20 Rb3 C5 88.9(8) . . ?
C4 Rb3 C5 23.7(3) . . ?
C21 Rb3 C5 145.7(5) . . ?
C3 Rb3 C5 40.7(3) . . ?
C22 Rb3 C5 140.7(7) . . ?
C20 Rb3 C5 123.6(4) . . ?
C1 O3 C8 113.5(13) . . ?
C1 O3 Rb4 139.1(6) . . ?
C8 O3 Rb4 107.2(12) . . ?
C2 C3 C4 125.1(13) . . ?
C2 C3 Rb3 95.9(8) . . ?
C4 C3 Rb3 71.7(7) . . ?
O9 Rb4 O3 99.8(3) . . ?
O9 Rb4 O16 84.8(5) . . ?
O3 Rb4 O16 150.0(4) . . ?
O9 Rb4 O13 84.6(4) . . ?
O3 Rb4 O13 148.2(4) . . ?
O16 Rb4 O13 61.4(5) . . ?
O9 Rb4 O14 150.0(4) . . ?
O3 Rb4 O14 78.9(4) . . ?
O16 Rb4 O14 111.4(5) . . ?
O13 Rb4 O14 81.9(5) . . ?
O9 Rb4 O15 153.6(4) . . ?
O3 Rb4 O15 80.2(4) . . ?
O16 Rb4 O15 82.8(5) . . ?
O13 Rb4 O15 109.4(5) . . ?
O14 Rb4 O15 56.3(5) . . ?
O9 Rb4 O17 72.2(8) . . ?
O3 Rb4 O17 148.9(7) . . ?
O16 Rb4 O17 12.6(7) . . ?
O13 Rb4 O17 62.4(7) . . ?
O14 Rb4 O17 123.1(8) . . ?
O15 Rb4 O17 94.0(8) . . ?
O9 Rb4 C12 84.8(4) . . ?
O3 Rb4 C12 83.5(3) . . ?
O16 Rb4 C12 67.4(4) . . ?
O13 Rb4 C12 128.3(4) . . ?
O14 Rb4 C12 124.3(5) . . ?
O15 Rb4 C12 68.9(5) . . ?
O17 Rb4 C12 66.1(7) . . ?
O9 Rb4 C30 83.4(4) . . ?
O3 Rb4 C30 84.5(3) . . ?
O16 Rb4 C30 125.5(5) . . ?
O13 Rb4 C30 64.7(4) . . ?
O14 Rb4 C30 66.6(5) . . ?
O15 Rb4 C30 122.6(5) . . ?
O17 Rb4 C30 123.0(7) . . ?
C12 Rb4 C30 161.5(5) . . ?
O9 Rb4 C31 89.8(6) . . ?
O3 Rb4 C31 65.5(4) . . ?
O16 Rb4 C31 144.5(5) . . ?
O13 Rb4 C31 83.2(5) . . ?
O14 Rb4 C31 62.1(6) . . ?
O15 Rb4 C31 113.6(6) . . ?
O17 Rb4 C31 142.0(8) . . ?
C12 Rb4 C31 147.1(4) . . ?
C30 Rb4 C31 19.2(4) . . ?
O9 Rb4 C13 62.4(4) . . ?
O3 Rb4 C13 91.9(3) . . ?
O16 Rb4 C13 63.9(5) . . ?
O13 Rb4 C13 117.4(4) . . ?
O14 Rb4 C13 147.1(5) . . ?
O15 Rb4 C13 91.1(5) . . ?
O17 Rb4 C13 57.5(7) . . ?
C12 Rb4 C13 22.8(4) . . ?
C30 Rb4 C13 144.6(5) . . ?
C31 Rb4 C13 141.3(5) . . ?
O9 Rb4 C29 63.7(4) . . ?
O3 Rb4 C29 92.5(3) . . ?
O16 Rb4 C29 115.6(4) . . ?
O13 Rb4 C29 61.1(4) . . ?
O14 Rb4 C29 86.3(5) . . ?
O15 Rb4 C29 142.6(5) . . ?
O17 Rb4 C29 109.3(7) . . ?
C12 Rb4 C29 147.2(4) . . ?
C30 Rb4 C29 20.2(4) . . ?
C31 Rb4 C29 34.1(6) . . ?
C13 Rb4 C29 126.0(4) . . ?
C16 O4 Rb5 161.9(13) . . ?
C16 O4 Rb67 158.2(13) . . ?
Rb5 O4 Rb67 3.84(18) . . ?
C5 C4 C7 122.8(15) . . ?
C5 C4 C3 114.0(15) . . ?
C7 C4 C3 123.2(14) . . ?
C5 C4 Rb3 87.4(7) . . ?
C7 C4 Rb3 100.6(10) . . ?
C3 C4 Rb3 83.2(7) . . ?
O23 Rb5 O4 113.3(7) . . ?
O23 Rb5 O1 71.4(6) . 11_464 ?
O4 Rb5 O1 102.8(5) . 11_464 ?
O23 Rb5 O25 90.8(8) . . ?
O4 Rb5 O25 89.8(7) . . ?
O1 Rb5 O25 161.1(8) 11_464 . ?
O23 Rb5 O24 100.1(9) . . ?
O4 Rb5 O24 90.0(7) . . ?
O1 Rb5 O24 166.6(8) 11_464 . ?
O25 Rb5 O24 10.2(7) . . ?
O23 Rb5 O26 123.9(6) . . ?
O4 Rb5 O26 121.5(4) . . ?
O1 Rb5 O26 105.6(4) 11_464 . ?
O25 Rb5 O26 78.7(7) . . ?
O24 Rb5 O26 70.0(8) . . ?
O23 Rb5 O22 43.7(6) . . ?
O4 Rb5 O22 103.3(6) . . ?
O1 Rb5 O22 115.1(5) 11_464 . ?
O25 Rb5 O22 47.4(8) . . ?
O24 Rb5 O22 57.1(8) . . ?
O26 Rb5 O22 109.0(5) . . ?
O23 Rb5 O20 99.1(8) . 11_464 ?
O4 Rb5 O20 51.7(8) . 11_464 ?
O1 Rb5 O20 51.6(8) 11_464 11_464 ?
O25 Rb5 O20 141.1(10) . 11_464 ?
O24 Rb5 O20 141.5(10) . 11_464 ?
O26 Rb5 O20 123.2(7) . 11_464 ?
O22 Rb5 O20 127.8(8) . 11_464 ?
O23 Rb5 O37 44.8(6) . 10_554 ?
O4 Rb5 O37 150.5(5) . 10_554 ?
O1 Rb5 O37 88.9(4) 11_464 10_554 ?
O25 Rb5 O37 73.6(7) . 10_554 ?
O24 Rb5 O37 77.9(7) . 10_554 ?
O26 Rb5 O37 79.8(4) . 10_554 ?
O22 Rb5 O37 47.6(5) . 10_554 ?
O20 Rb5 O37 136.7(8) 11_464 10_554 ?
C4 C5 C6 121.7(12) . . ?
C4 C5 Rb3 68.9(7) . . ?
C6 C5 Rb3 95.7(6) . . ?
C15 O6 C17 107.3(11) . . ?
C15 O6 Rb3 144.0(7) . . ?
C17 O6 Rb3 108.8(10) . . ?
C1 C6 C5 117.7(12) . . ?
C1 C6 C9 125.1(13) . . ?
C5 C6 C9 117.0(11) . . ?
O2 C7 O1 117(2) . . ?
O2 C7 C4 120.8(18) . . ?
O1 C7 C4 121.8(15) . . ?
C24 O9 C26 105.2(15) . . ?
C24 O9 Rb4 147.4(9) . . ?
C26 O9 Rb4 107.3(13) . . ?
C10 C9 C6 116.0(10) . . ?
C11 C10 C15 120.2(12) . . ?
C11 C10 C9 120.7(13) . . ?
C15 C10 C9 118.9(12) . . ?
C10 C11 C12 122.5(14) . . ?
C10 C11 Rb4 92.4(7) . . ?
C12 C11 Rb4 72.0(6) . . ?
C33 O12 C35 108.6(12) . . ?
C33 O12 Rb3 142.3(8) . . ?
C35 O12 Rb3 109.0(11) . . ?
C13 C12 C11 117.3(14) . . ?
C13 C12 C16 124.0(15) . . ?
C11 C12 C16 118.7(15) . . ?
C13 C12 Rb4 83.9(7) . . ?
C11 C12 Rb4 84.9(6) . . ?
C16 C12 Rb4 101.8(7) . . ?
C14 C13 C12 119.8(15) . . ?
C14 C13 Rb4 91.0(8) . . ?
C12 C13 Rb4 73.3(7) . . ?
C15 C14 C13 122.2(15) . . ?
C15 C14 C18 117.9(14) . . ?
C13 C14 C18 119.7(12) . . ?
O6 C15 C14 121.4(13) . . ?
O6 C15 C10 120.8(11) . . ?
C14 C15 C10 117.8(14) . . ?
O4 C16 O5 132(2) . . ?
O4 C16 C12 118.0(16) . . ?
O5 C16 C12 110(2) . . ?
C19 C18 C14 119.8(11) . . ?
C20 C19 C24 123.7(19) . . ?
C20 C19 C18 119.2(17) . . ?
C24 C19 C18 117.1(19) . . ?
Rb3 O20 Rb5 125.0(13) . 17_564 ?
C19 C20 C21 121(2) . . ?
C19 C20 Rb3 95.1(8) . . ?
C21 C20 Rb3 73.8(9) . . ?
C20 C21 C22 111(3) . . ?
C20 C21 C25 118(2) . . ?
C22 C21 C25 131(3) . . ?
C20 C21 Rb3 83.5(9) . . ?
C22 C21 Rb3 81.5(9) . . ?
C25 C21 Rb3 98.0(15) . . ?
Rb67 O22 Rb5 9.04(13) . . ?
C23 C22 C21 134(3) . . ?
C23 C22 Rb3 97.8(12) . . ?
C21 C22 Rb3 73.2(9) . . ?
Rb5 O23 Rb67 13.2(2) . . ?
C22 C23 C24 110(2) . . ?
C22 C23 C27 119(2) . . ?
C24 C23 C27 130(2) . . ?
O25 O24 Rb67 84(6) . . ?
O25 O24 Rb5 82(6) . . ?
Rb67 O24 Rb5 9.77(17) . . ?
O9 C24 C23 116.7(18) . . ?
O9 C24 C19 123.6(19) . . ?
C23 C24 C19 119(3) . . ?
O24 O25 Rb67 85(6) . . ?
O24 O25 Rb5 88(6) . . ?
Rb67 O25 Rb5 9.93(17) . . ?
O7 C25 O8 128(3) . . ?
O7 C25 C21 126(3) . . ?
O8 C25 C21 105(2) . . ?
C43 O26 Rb67 152.4(10) . . ?
C43 O26 Rb5 145.5(10) . . ?
Rb67 O26 Rb5 6.94(14) . . ?
O28 O27 C43 111(6) . . ?
C23 C27 C28 113.9(15) . . ?
O27 O28 C43 41(4) . . ?
C33 C28 C29 115.9(17) . . ?
C33 C28 C27 117(2) . . ?
C29 C28 C27 126.8(16) . . ?
C42 O29 C44 113.1(9) . . ?
C42 O29 Rb2 140.8(6) . . ?
C44 O29 Rb2 106.1(8) . . ?
C30 C29 C28 123.5(16) . . ?
C30 C29 Rb4 74.7(11) . . ?
C28 C29 Rb4 92.2(8) . . ?
C31 C30 C29 120(2) . . ?
C31 C30 C34 121(2) . . ?
C29 C30 C34 119.0(15) . . ?
C31 C30 Rb4 84.1(12) . . ?
C29 C30 Rb4 85.1(10) . . ?
C34 C30 Rb4 101.7(11) . . ?
C30 C31 C32 125(3) . . ?
C30 C31 Rb4 76.8(12) . . ?
C32 C31 Rb4 91.8(8) . . ?
C33 C32 C31 115.8(18) . . ?
C33 C32 C36 124.1(17) . . ?
C31 C32 C36 120.0(18) . . ?
C51 O33 C53 111.3(10) . . ?
C51 O33 Rb1 144.1(7) . . ?
C53 O33 Rb1 104.5(8) . . ?
C32 C33 O12 119.4(14) . . ?
C32 C33 C28 119(2) . . ?
O12 C33 C28 121.4(17) . . ?
O11 C34 O10 124(2) . . ?
O11 C34 C30 122.1(16) . . ?
O10 C34 C30 112.9(15) . . ?
C60 O36 C62 114.4(10) . . ?
C60 O36 Rb2 145.2(7) . . ?
C62 O36 Rb2 100.3(8) . . ?
C32 C36 C2 115.9(11) . . ?
C70 O37 Rb67 149.2(13) . 16_544 ?
C70 O37 Rb5 153.3(14) . 16_544 ?
Rb67 O37 Rb5 5.88(13) 16_544 16_544 ?
C38 C37 C42 117.8(12) . . ?
C38 C37 C72 120.0(12) . . ?
C42 C37 C72 122.1(11) . . ?
C37 C38 C39 121.8(13) . . ?
C69 O39 C71 115.7(10) . . ?
C69 O39 Rb1 145.9(6) . . ?
C71 O39 Rb1 98.3(8) . . ?
C38 C39 C40 118.9(12) . . ?
C38 C39 C43 121.0(12) . . ?
C40 C39 C43 119.9(12) . . ?
C38 C39 Rb1 88.6(7) . . ?
C40 C39 Rb1 82.1(6) . . ?
C43 C39 Rb1 102.6(7) . . ?
C41 C40 C39 121.1(13) . . ?
C41 C40 Rb1 93.7(7) . . ?
C39 C40 Rb1 74.7(7) . . ?
C40 C41 C42 117.3(12) . . ?
C40 C41 C45 121.5(12) . . ?
C42 C41 C45 121.1(11) . . ?
C37 C42 O29 119.9(10) . . ?
C37 C42 C41 122.8(11) . . ?
O29 C42 C41 117.3(11) . . ?
O26 C43 O27 125.8(15) . . ?
O26 C43 C39 118.5(13) . . ?
O27 C43 C39 115.8(13) . . ?
O26 C43 O28 119(3) . . ?
O27 C43 O28 28(3) . . ?
C39 C43 O28 114(3) . . ?
O46 O45 Rb1 70(5) . . ?
C46 C45 C41 115.6(10) . . ?
O45 O46 Rb1 99(5) . . ?
C47 C46 C51 118.8(11) . . ?
C47 C46 C45 116.9(12) . . ?
C51 C46 C45 124.2(13) . . ?
C46 C47 C48 121.2(13) . . ?
C46 C47 Rb2 91.3(7) . . ?
C48 C47 Rb2 71.5(7) . . ?
C49 C48 C47 117.6(13) . . ?
C49 C48 C52 127.5(13) . . ?
C47 C48 C52 114.9(13) . . ?
C49 C48 Rb2 82.7(7) . . ?
C47 C48 Rb2 85.5(7) . . ?
C52 C48 Rb2 103.1(8) . . ?
C50 C49 C48 121.9(12) . . ?
C50 C49 Rb2 91.0(7) . . ?
C48 C49 Rb2 74.5(7) . . ?
C49 C50 C51 121.0(12) . . ?
C49 C50 C54 119.4(12) . . ?
C51 C50 C54 119.5(13) . . ?
O33 C51 C50 122.8(10) . . ?
O33 C51 C46 118.0(10) . . ?
C50 C51 C46 119.2(12) . . ?
O30 C52 O31 115(3) . . ?
O30 C52 O32 135(2) . . ?
O31 C52 O32 22.9(17) . . ?
O30 C52 C48 119.6(15) . . ?
O31 C52 C48 125(2) . . ?
O32 C52 C48 103.5(19) . . ?
C50 C54 C55 117.7(9) . . ?
C56 C55 C60 115.0(15) . . ?
C56 C55 C54 123.8(14) . . ?
C60 C55 C54 121.2(15) . . ?
C57 C56 C55 125.9(18) . . ?
C57 C56 Rb1 76.2(9) . . ?
C55 C56 Rb1 92.8(7) . . ?
C58 C57 C56 118.2(18) . . ?
C58 C57 C61 122.9(18) . . ?
C56 C57 C61 118.7(19) . . ?
C58 C57 Rb1 83.1(8) . . ?
C56 C57 Rb1 82.0(8) . . ?
C61 C57 Rb1 99.9(10) . . ?
C57 C58 C59 121.4(17) . . ?
C57 C58 Rb1 75.8(9) . . ?
C59 C58 Rb1 90.8(6) . . ?
C60 C59 C58 115.9(14) . . ?
C60 C59 C63 123.7(16) . . ?
C58 C59 C63 120.2(14) . . ?
C59 C60 O36 119.0(13) . . ?
C59 C60 C55 123.4(16) . . ?
O36 C60 C55 117.5(14) . . ?
O34 C61 O35 135(3) . . ?
O34 C61 C57 119(3) . . ?
O35 C61 C57 106(2) . . ?
C59 C63 C64 116.4(11) . . ?
C65 C64 C69 114.6(12) . . ?
C65 C64 C63 118.8(13) . . ?
C69 C64 C63 126.6(12) . . ?
C64 C65 C66 124.4(12) . . ?
C64 C65 Rb2 90.3(7) . . ?
C66 C65 Rb2 72.9(8) . . ?
C67 C66 C65 115.6(12) . . ?
C67 C66 C70 126.9(16) . . ?
C65 C66 C70 117.4(14) . . ?
C67 C66 Rb2 82.1(7) . . ?
C65 C66 Rb2 84.1(7) . . ?
C70 C66 Rb2 104.7(9) . . ?
O23 Rb67 O26 143.9(6) . . ?
O23 Rb67 O25 93.6(9) . . ?
O26 Rb67 O25 86.9(7) . . ?
O23 Rb67 O24 104.0(9) . . ?
O26 Rb67 O24 77.4(8) . . ?
O25 Rb67 O24 10.6(8) . . ?
O23 Rb67 O1 69.1(6) . 11_464 ?
O26 Rb67 O1 113.0(4) . 11_464 ?
O25 Rb67 O1 160.0(8) . 11_464 ?
O24 Rb67 O1 169.4(8) . 11_464 ?
O23 Rb67 O4 97.8(6) . . ?
O26 Rb67 O4 118.0(4) . . ?
O25 Rb67 O4 83.0(7) . . ?
O24 Rb67 O4 83.6(7) . . ?
O1 Rb67 O4 89.3(4) 11_464 . ?
O23 Rb67 O37 52.1(6) . 10_554 ?
O26 Rb67 O37 92.6(4) . 10_554 ?
O25 Rb67 O37 81.2(7) . 10_554 ?
O24 Rb67 O37 86.4(8) . 10_554 ?
O1 Rb67 O37 94.9(4) 11_464 10_554 ?
O4 Rb67 O37 144.6(4) . 10_554 ?
O23 Rb67 O22 45.0(6) . . ?
O26 Rb67 O22 121.8(5) . . ?
O25 Rb67 O22 48.8(8) . . ?
O24 Rb67 O22 59.1(9) . . ?
O1 Rb67 O22 114.0(5) 11_464 . ?
O4 Rb67 O22 94.8(5) . . ?
O37 Rb67 O22 51.5(5) 10_554 . ?
C66 C67 C68 122.6(13) . . ?
C66 C67 Rb2 74.8(7) . . ?
C68 C67 Rb2 91.0(7) . . ?
C69 C68 C67 117.7(12) . . ?
C69 C68 C72 121.8(11) . . ?
C67 C68 C72 120.5(11) . . ?
C68 C69 O39 119.0(10) . . ?
C68 C69 C64 125.0(12) . . ?
O39 C69 C64 115.8(11) . . ?
O37 C70 O38 120.1(19) . . ?
O37 C70 C66 124(2) . . ?
O38 C70 C66 115.7(15) . . ?
C37 C72 C68 118.5(9) . . ?
O56 O79 O52 136(6) 3_675 3_675 ?
O56 O79 O58 94(4) 3_675 3_675 ?
O52 O79 O58 89(5) 3_675 3_675 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.80
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.237
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.229