#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/09/4080926.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4080926
loop_
_publ_author_name
'Spisak, Sarah N.'
'Sumner, Natalie J.'
'Zabula, Alexander V.'
'Filatov, Alexander S.'
'Rogachev, Andrey Yu.'
'Petrukhina, Marina A.'
_publ_section_title
;
 Tuning Binding of Rubidium Ions to Planar and Curved Negatively Charged
 π Surfaces
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3773
_journal_paper_doi               10.1021/om4001617
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C20 H40 O10 Rb, C20 H10, 0.5(C6 H14)'
_chemical_formula_sum            'C43 H57 O10 Rb'
_chemical_formula_weight         819.36
_chemical_name_systematic
; 
 corannulene-bis(15-crown-5-ether)-rubidium) hexane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.705(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2731(11)
_cell_length_b                   24.259(3)
_cell_length_c                   17.762(2)
_cell_measurement_reflns_used    6395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.30
_cell_volume                     3982.2(8)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34188
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.7808
_exptl_absorpt_correction_T_min  0.7453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     369
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+7.3508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                6609
_reflns_number_total             9286
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om4001617_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2yn      '
_cod_original_sg_symbol_H-M      'P 1 21/n 1  '
_cod_database_code               4080926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.39998(3) 0.969588(12) 0.235267(18) 0.03153(10) Uani 1 1 d . . .
C1 C 0.2785(4) 0.74624(14) 0.7870(2) 0.0399(8) Uani 1 1 d . . .
H1 H 0.3610 0.7317 0.7655 0.048 Uiso 1 1 calc R . .
C2 C 0.1604(4) 0.76521(15) 0.7388(2) 0.0438(9) Uani 1 1 d . . .
H2 H 0.1668 0.7630 0.6858 0.053 Uiso 1 1 calc R . .
C3 C 0.0311(4) 0.78771(14) 0.7658(2) 0.0378(8) Uani 1 1 d . . .
C4 C -0.1131(4) 0.79145(14) 0.7309(2) 0.0385(8) Uani 1 1 d . . .
H4 H -0.1281 0.7900 0.6774 0.046 Uiso 1 1 calc R . .
C5 C -0.2356(4) 0.79728(14) 0.7743(2) 0.0399(8) Uani 1 1 d . . .
H5 H -0.3294 0.7995 0.7487 0.048 Uiso 1 1 calc R . .
C6 C -0.2215(4) 0.79991(13) 0.8542(2) 0.0364(8) Uani 1 1 d . . .
C7 C -0.3250(4) 0.78813(13) 0.9077(2) 0.0393(8) Uani 1 1 d . . .
H7 H -0.4251 0.7908 0.8919 0.047 Uiso 1 1 calc R . .
C8 C -0.2837(4) 0.77270(14) 0.9829(2) 0.0407(8) Uani 1 1 d . . .
H8 H -0.3568 0.7656 1.0161 0.049 Uiso 1 1 calc R . .
C9 C -0.1348(4) 0.76731(14) 1.0110(2) 0.0401(8) Uani 1 1 d . . .
C10 C -0.0699(4) 0.73614(15) 1.0716(2) 0.0433(9) Uani 1 1 d . . .
H10 H -0.1272 0.7252 1.1110 0.052 Uiso 1 1 calc R . .
C11 C 0.0796(4) 0.72046(16) 1.0759(2) 0.0449(9) Uani 1 1 d . . .
H11 H 0.1183 0.7000 1.1185 0.054 Uiso 1 1 calc R . .
C12 C 0.1718(4) 0.73431(15) 1.0189(2) 0.0400(8) Uani 1 1 d . . .
C13 C 0.3030(4) 0.71015(15) 0.9983(2) 0.0411(9) Uani 1 1 d . . .
H13 H 0.3595 0.6892 1.0350 0.049 Uiso 1 1 calc R . .
C14 C 0.3526(4) 0.71609(15) 0.9257(2) 0.0447(9) Uani 1 1 d . . .
H14 H 0.4394 0.6979 0.9150 0.054 Uiso 1 1 calc R . .
C15 C 0.2771(4) 0.74843(15) 0.8675(2) 0.0408(8) Uani 1 1 d . . .
C16 C 0.1605(4) 0.77841(13) 0.8934(2) 0.0342(8) Uani 1 1 d . . .
C17 C 0.0437(4) 0.79723(13) 0.8436(2) 0.0346(8) Uani 1 1 d . . .
C18 C -0.0787(4) 0.80281(13) 0.8863(2) 0.0343(8) Uani 1 1 d . . .
C19 C -0.0362(4) 0.78731(13) 0.9613(2) 0.0351(8) Uani 1 1 d . . .
C20 C 0.1101(4) 0.77174(14) 0.9647(2) 0.0372(8) Uani 1 1 d . . .
O1 O 0.1521(5) 1.02267(16) 0.1510(2) 0.0400(10) Uani 0.60 1 d PD A 1
C21 C 0.1779(8) 1.0497(3) 0.0806(4) 0.048(2) Uani 0.60 1 d PDU A 1
H21A H 0.2061 1.0886 0.0901 0.058 Uiso 0.60 1 calc PR A 1
H21B H 0.0889 1.0491 0.0458 0.058 Uiso 0.60 1 calc PR A 1
C22 C 0.2962(8) 1.0197(3) 0.0464(5) 0.061(2) Uani 0.60 1 d PDU A 1
H22A H 0.2668 0.9807 0.0395 0.074 Uiso 0.60 1 calc PR A 1
H22B H 0.3064 1.0353 -0.0044 0.074 Uiso 0.60 1 calc PR A 1
O2 O 0.4332(6) 1.02110(18) 0.0875(3) 0.0557(12) Uani 0.60 1 d PDU A 1
C23 C 0.5061(7) 1.0723(3) 0.0868(5) 0.0523(18) Uani 0.60 1 d PDU A 1
H23A H 0.4489 1.1006 0.1113 0.063 Uiso 0.60 1 calc PR A 1
H23B H 0.5147 1.0838 0.0339 0.063 Uiso 0.60 1 calc PR A 1
C24 C 0.6512(8) 1.0687(3) 0.1266(4) 0.068(2) Uani 0.60 1 d PDU A 1
H24A H 0.7070 1.0393 0.1035 0.081 Uiso 0.60 1 calc PR A 1
H24B H 0.7029 1.1040 0.1210 0.081 Uiso 0.60 1 calc PR A 1
O3 O 0.6431(6) 1.05707(16) 0.2055(3) 0.0455(12) Uani 0.60 1 d PDU A 1
C25 C 0.6501(9) 1.0985(4) 0.2598(5) 0.069(3) Uani 0.60 1 d PDU A 1
H25A H 0.6065 1.1322 0.2361 0.083 Uiso 0.60 1 calc PR A 1
H25B H 0.7535 1.1067 0.2738 0.083 Uiso 0.60 1 calc PR A 1
C26 C 0.5805(8) 1.0884(4) 0.3296(5) 0.064(2) Uani 0.60 1 d PDU A 1
H26A H 0.6224 1.0551 0.3553 0.077 Uiso 0.60 1 calc PR A 1
H26B H 0.5960 1.1201 0.3643 0.077 Uiso 0.60 1 calc PR A 1
O4 O 0.4341(4) 1.08079(17) 0.3107(2) 0.0438(10) Uani 0.60 1 d PDU A 1
C27 C 0.3661(9) 1.0697(3) 0.3802(4) 0.0530(18) Uani 0.60 1 d PDU A 1
H27A H 0.3923 1.0983 0.4186 0.064 Uiso 0.60 1 calc PR A 1
H27B H 0.3956 1.0332 0.4010 0.064 Uiso 0.60 1 calc PR A 1
C28 C 0.2052(8) 1.0709(2) 0.3566(4) 0.0422(15) Uani 0.60 1 d PDU A 1
H28A H 0.1492 1.0726 0.4016 0.051 Uiso 0.60 1 calc PR A 1
H28B H 0.1808 1.1036 0.3247 0.051 Uiso 0.60 1 calc PR A 1
O5 O 0.1721(6) 1.0222(2) 0.3155(3) 0.0385(11) Uani 0.60 1 d PDU A 1
C29 C 0.0435(7) 1.0232(3) 0.2643(5) 0.057(2) Uani 0.60 1 d PDU A 1
H29A H -0.0364 1.0393 0.2906 0.068 Uiso 0.60 1 calc PR A 1
H29B H 0.0163 0.9848 0.2505 0.068 Uiso 0.60 1 calc PR A 1
C30 C 0.0589(7) 1.0548(2) 0.1942(5) 0.0457(17) Uani 0.60 1 d PDU A 1
H30A H -0.0365 1.0601 0.1658 0.055 Uiso 0.60 1 calc PR A 1
H30B H 0.1020 1.0914 0.2060 0.055 Uiso 0.60 1 calc PR A 1
O1X O 0.0889(14) 1.0118(6) 0.1825(7) 0.102(4) Uiso 0.40 1 d PD A 2
C21X C 0.0856(19) 1.0211(7) 0.1032(8) 0.093(5) Uiso 0.40 1 d PD A 2
H21C H -0.0136 1.0336 0.0867 0.111 Uiso 0.40 1 calc PR A 2
H21D H 0.0980 0.9847 0.0795 0.111 Uiso 0.40 1 calc PR A 2
C22X C 0.186(2) 1.0593(11) 0.069(2) 0.195(15) Uiso 0.40 1 d PD A 2
H22C H 0.1598 1.0653 0.0144 0.234 Uiso 0.40 1 calc PR A 2
H22D H 0.1947 1.0951 0.0956 0.234 Uiso 0.40 1 calc PR A 2
O2X O 0.309(2) 1.0263(7) 0.0827(10) 0.138(7) Uiso 0.40 1 d PD A 2
C23X C 0.433(3) 1.0591(12) 0.0698(15) 0.156(11) Uiso 0.40 1 d PD A 2
H23C H 0.4015 1.0855 0.0293 0.187 Uiso 0.40 1 calc PR A 2
H23D H 0.5038 1.0341 0.0486 0.187 Uiso 0.40 1 calc PR A 2
C24X C 0.514(3) 1.0914(10) 0.1302(15) 0.209(16) Uiso 0.40 1 d PD A 2
H24C H 0.5834 1.1166 0.1082 0.251 Uiso 0.40 1 calc PR A 2
H24D H 0.4466 1.1137 0.1581 0.251 Uiso 0.40 1 calc PR A 2
O3X O 0.5874(19) 1.0537(7) 0.1783(10) 0.138(7) Uiso 0.40 1 d PD A 2
C25X C 0.636(2) 1.0958(9) 0.2284(7) 0.083(6) Uiso 0.40 1 d PD A 2
H25C H 0.6158 1.1316 0.2028 0.099 Uiso 0.40 1 calc PR A 2
H25D H 0.7426 1.0925 0.2372 0.099 Uiso 0.40 1 calc PR A 2
C26X C 0.5754(14) 1.0981(5) 0.3034(6) 0.044(3) Uiso 0.40 1 d PD A 2
H26C H 0.6542 1.1117 0.3397 0.052 Uiso 0.40 1 calc PR A 2
H26D H 0.5004 1.1273 0.2997 0.052 Uiso 0.40 1 calc PR A 2
O4X O 0.5128(9) 1.0518(4) 0.3386(5) 0.066(2) Uiso 0.40 1 d PD A 2
C27X C 0.4253(16) 1.0607(8) 0.3989(8) 0.085(6) Uiso 0.40 1 d PD A 2
H27C H 0.4683 1.0902 0.4320 0.102 Uiso 0.40 1 calc PR A 2
H27D H 0.4220 1.0265 0.4293 0.102 Uiso 0.40 1 calc PR A 2
C28X C 0.2756(18) 1.0766(7) 0.3704(11) 0.085(6) Uiso 0.40 1 d PD A 2
H28C H 0.2209 1.0889 0.4130 0.102 Uiso 0.40 1 calc PR A 2
H28D H 0.2788 1.1075 0.3342 0.102 Uiso 0.40 1 calc PR A 2
O5X O 0.2063(17) 1.0307(7) 0.3345(10) 0.114(7) Uiso 0.40 1 d PD A 2
C29X C 0.0637(17) 1.0420(7) 0.3025(9) 0.084(5) Uiso 0.40 1 d PD A 2
H29C H 0.0223 1.0715 0.3326 0.100 Uiso 0.40 1 calc PR A 2
H29D H 0.0041 1.0086 0.3076 0.100 Uiso 0.40 1 calc PR A 2
C30X C 0.051(4) 1.0590(8) 0.2222(9) 0.154(12) Uiso 0.40 1 d PD A 2
H30C H -0.0497 1.0705 0.2062 0.185 Uiso 0.40 1 calc PR A 2
H30D H 0.1170 1.0900 0.2136 0.185 Uiso 0.40 1 calc PR A 2
O6 O 0.6147(4) 0.88539(17) 0.2016(2) 0.0434(10) Uani 0.60 1 d PD A 1
C31 C 0.7509(7) 0.9119(3) 0.2201(5) 0.0487(18) Uani 0.60 1 d PDU A 1
H31A H 0.7484 0.9503 0.2015 0.058 Uiso 0.60 1 calc PR A 1
H31B H 0.8294 0.8919 0.1971 0.058 Uiso 0.60 1 calc PR A 1
C32 C 0.7744(12) 0.9107(5) 0.3030(5) 0.055(3) Uani 0.60 1 d PDU A 1
H32A H 0.7669 0.8722 0.3210 0.066 Uiso 0.60 1 calc PR A 1
H32B H 0.8729 0.9242 0.3187 0.066 Uiso 0.60 1 calc PR A 1
O7 O 0.6714(4) 0.94375(17) 0.3361(3) 0.0407(11) Uani 0.60 1 d PDU A 1
C33 C 0.6394(9) 0.9230(4) 0.4083(4) 0.0414(18) Uani 0.60 1 d PDU A 1
H33A H 0.5927 0.9523 0.4365 0.050 Uiso 0.60 1 calc PR A 1
H33B H 0.7306 0.9125 0.4376 0.050 Uiso 0.60 1 calc PR A 1
C34 C 0.5406(7) 0.8737(2) 0.4001(5) 0.0375(16) Uani 0.60 1 d PDU A 1
H34A H 0.5831 0.8454 0.3684 0.045 Uiso 0.60 1 calc PR A 1
H34B H 0.5292 0.8574 0.4504 0.045 Uiso 0.60 1 calc PR A 1
O8 O 0.4032(4) 0.89038(14) 0.3660(2) 0.0273(8) Uani 0.60 1 d PDU A 1
C35 C 0.3117(8) 0.8439(4) 0.3510(4) 0.0259(18) Uani 0.60 1 d PDU A 1
H35A H 0.3026 0.8228 0.3981 0.031 Uiso 0.60 1 calc PR A 1
H35B H 0.3536 0.8193 0.3140 0.031 Uiso 0.60 1 calc PR A 1
C36 C 0.1658(5) 0.8639(2) 0.3198(3) 0.0316(12) Uani 0.60 1 d PDU A 1
H36A H 0.0970 0.8326 0.3179 0.038 Uiso 0.60 1 calc PR A 1
H36B H 0.1308 0.8919 0.3546 0.038 Uiso 0.60 1 calc PR A 1
O9 O 0.1660(4) 0.88739(16) 0.2458(2) 0.0303(9) Uani 0.60 1 d PDU A 1
C37 C 0.1512(18) 0.8469(4) 0.1880(4) 0.038(2) Uani 0.60 1 d PDU A 1
H37A H 0.0505 0.8330 0.1825 0.045 Uiso 0.60 1 calc PR A 1
H37B H 0.2165 0.8154 0.2012 0.045 Uiso 0.60 1 calc PR A 1
C38 C 0.1890(9) 0.8722(3) 0.1149(4) 0.044(2) Uani 0.60 1 d PDU A 1
H38A H 0.1745 0.8444 0.0742 0.053 Uiso 0.60 1 calc PR A 1
H38B H 0.1220 0.9032 0.1021 0.053 Uiso 0.60 1 calc PR A 1
O10 O 0.3361(5) 0.89231(16) 0.1175(2) 0.0377(10) Uani 0.60 1 d PDU A 1
C39 C 0.4394(9) 0.8493(4) 0.1086(10) 0.052(4) Uani 0.60 1 d PDU A 1
H39A H 0.4271 0.8342 0.0567 0.062 Uiso 0.60 1 calc PR A 1
H39B H 0.4253 0.8190 0.1447 0.062 Uiso 0.60 1 calc PR A 1
C40 C 0.5880(9) 0.8737(4) 0.1237(4) 0.0509(19) Uani 0.60 1 d PDU A 1
H40A H 0.6614 0.8474 0.1079 0.061 Uiso 0.60 1 calc PR A 1
H40B H 0.5952 0.9080 0.0941 0.061 Uiso 0.60 1 calc PR A 1
O6X O 0.7092(8) 0.9408(3) 0.2536(5) 0.060(2) Uani 0.40 1 d PD A 2
C31X C 0.763(2) 0.9078(8) 0.3145(6) 0.066(6) Uani 0.40 1 d PDU A 2
H31C H 0.8666 0.9158 0.3284 0.079 Uiso 0.40 1 calc PR A 2
H31D H 0.7525 0.8682 0.3020 0.079 Uiso 0.40 1 calc PR A 2
C32X C 0.6735(12) 0.9229(7) 0.3769(9) 0.057(4) Uani 0.40 1 d PDU A 2
H32C H 0.7145 0.9033 0.4227 0.068 Uiso 0.40 1 calc PR A 2
H32D H 0.6883 0.9628 0.3866 0.068 Uiso 0.40 1 calc PR A 2
O7X O 0.5212(9) 0.9135(3) 0.3713(5) 0.068(2) Uani 0.40 1 d PDU A 2
C33X C 0.4841(16) 0.8587(5) 0.3861(8) 0.065(4) Uani 0.40 1 d PDU A 2
H33C H 0.5004 0.8509 0.4408 0.078 Uiso 0.40 1 calc PR A 2
H33D H 0.5443 0.8331 0.3586 0.078 Uiso 0.40 1 calc PR A 2
C34X C 0.3285(18) 0.8515(10) 0.3602(7) 0.069(5) Uani 0.40 1 d PDU A 2
H34C H 0.2943 0.8155 0.3782 0.082 Uiso 0.40 1 calc PR A 2
H34D H 0.2709 0.8809 0.3823 0.082 Uiso 0.40 1 calc PR A 2
O8X O 0.3070(8) 0.8536(3) 0.2808(5) 0.066(2) Uani 0.40 1 d PDU A 2
C35X C 0.1596(10) 0.8547(7) 0.2515(8) 0.066(3) Uani 0.40 1 d PDU A 2
H35C H 0.1164 0.8915 0.2578 0.079 Uiso 0.40 1 calc PR A 2
H35D H 0.1021 0.8268 0.2766 0.079 Uiso 0.40 1 calc PR A 2
C36X C 0.168(3) 0.8412(6) 0.1698(9) 0.056(4) Uani 0.40 1 d PDU A 2
H36C H 0.2360 0.8105 0.1640 0.068 Uiso 0.40 1 calc PR A 2
H36D H 0.0711 0.8302 0.1466 0.068 Uiso 0.40 1 calc PR A 2
O9X O 0.2161(12) 0.8897(4) 0.1347(6) 0.063(3) Uani 0.40 1 d PDU A 2
C37X C 0.2984(13) 0.8788(5) 0.0734(7) 0.060(3) Uani 0.40 1 d PDU A 2
H37C H 0.3090 0.9137 0.0456 0.072 Uiso 0.40 1 calc PR A 2
H37D H 0.2424 0.8532 0.0388 0.072 Uiso 0.40 1 calc PR A 2
C38X C 0.4456(14) 0.8549(6) 0.0904(15) 0.050(5) Uani 0.40 1 d PDU A 2
H38C H 0.4416 0.8238 0.1263 0.060 Uiso 0.40 1 calc PR A 2
H38D H 0.4837 0.8411 0.0435 0.060 Uiso 0.40 1 calc PR A 2
O10X O 0.5370(9) 0.8978(3) 0.1230(5) 0.0528(19) Uani 0.40 1 d PDU A 2
C39X C 0.6761(11) 0.8786(5) 0.1441(7) 0.061(3) Uani 0.40 1 d PDU A 2
H39C H 0.7232 0.8661 0.0991 0.073 Uiso 0.40 1 calc PR A 2
H39D H 0.6718 0.8471 0.1793 0.073 Uiso 0.40 1 calc PR A 2
C40X C 0.7606(14) 0.9250(5) 0.1819(6) 0.059(3) Uani 0.40 1 d PDU A 2
H40C H 0.8634 0.9139 0.1902 0.070 Uiso 0.40 1 calc PR A 2
H40D H 0.7553 0.9573 0.1479 0.070 Uiso 0.40 1 calc PR A 2
C41 C 0.9363(5) 0.0180(2) 0.4872(3) 0.0649(14) Uani 1 1 d . . .
H41A H 0.9130 0.0140 0.4320 0.078 Uiso 1 1 calc R . .
H41B H 0.8503 0.0071 0.5131 0.078 Uiso 1 1 calc R . .
C42 C 0.9735(3) 0.07297(15) 0.50473(18) 0.0322(7) Uani 1 1 d . . .
H42A H 0.9885 0.0770 0.5603 0.039 Uiso 1 1 calc R . .
H42B H 1.0659 0.0819 0.4833 0.039 Uiso 1 1 calc R . .
C43 C 0.8677(5) 0.1104(2) 0.4768(3) 0.0746(15) Uani 1 1 d . . .
H43A H 0.8652 0.1116 0.4216 0.112 Uiso 1 1 calc R . .
H43B H 0.8905 0.1471 0.4975 0.112 Uiso 1 1 calc R . .
H43C H 0.7730 0.0986 0.4919 0.112 Uiso 1 1 calc R . .
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'
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
O10 Rb1 O4X 168.9(2) . .
O10 Rb1 O3X 107.5(3) . .
O4X Rb1 O3X 62.3(4) . .
O10 Rb1 O7X 110.22(18) . .
O4X Rb1 O7X 72.4(2) . .
O3X Rb1 O7X 114.4(4) . .
O10 Rb1 O5 122.02(15) . .
O4X Rb1 O5 67.9(2) . .
O3X Rb1 O5 109.7(4) . .
O7X Rb1 O5 92.6(2) . .
O10 Rb1 O1 78.84(12) . .
O4X Rb1 O1 104.6(2) . .
O3X Rb1 O1 88.9(4) . .
O7X Rb1 O1 149.3(2) . .
O5 Rb1 O1 59.46(14) . .
O10 Rb1 O6X 93.84(19) . .
O4X Rb1 O6X 78.0(2) . .
O3X Rb1 O6X 66.5(4) . .
O7X Rb1 O6X 59.4(2) . .
O5 Rb1 O6X 141.6(2) . .
O1 Rb1 O6X 151.12(18) . .
O10 Rb1 O2 69.75(12) . .
O4X Rb1 O2 102.53(19) . .
O3X Rb1 O2 44.4(4) . .
O7X Rb1 O2 151.0(2) . .
O5 Rb1 O2 112.34(14) . .
O1 Rb1 O2 59.63(14) . .
O6X Rb1 O2 91.56(19) . .
O10 Rb1 O6 59.71(13) . .
O4X Rb1 O6 113.4(2) . .
O3X Rb1 O6 89.0(4) . .
O7X Rb1 O6 67.92(18) . .
O5 Rb1 O6 157.64(13) . .
O1 Rb1 O6 135.57(12) . .
O6X Rb1 O6 35.88(17) . .
O2 Rb1 O6 89.50(13) . .
O10 Rb1 O9 59.48(12) . .
O4X Rb1 O9 131.44(18) . .
O3X Rb1 O9 162.4(4) . .
O7X Rb1 O9 82.42(18) . .
O5 Rb1 O9 72.64(13) . .
O1 Rb1 O9 77.33(12) . .
O6X Rb1 O9 123.00(17) . .
O2 Rb1 O9 118.19(13) . .
O6 Rb1 O9 93.26(11) . .
O10 Rb1 O10X 37.02(18) . .
O4X Rb1 O10X 132.8(2) . .
O3X Rb1 O10X 83.0(4) . .
O7X Rb1 O10X 97.1(2) . .
O5 Rb1 O10X 159.0(2) . .
O1 Rb1 O10X 105.76(17) . .
O6X Rb1 O10X 58.3(2) . .
O2 Rb1 O10X 64.78(18) . .
O6 Rb1 O10X 30.10(17) . .
O9 Rb1 O10X 90.22(18) . .
O10 Rb1 O5X 131.3(3) . .
O4X Rb1 O5X 58.9(3) . .
O3X Rb1 O5X 105.1(5) . .
O7X Rb1 O5X 87.3(4) . .
O5 Rb1 O5X 9.4(3) . .
O1 Rb1 O5X 66.6(3) . .
O6X Rb1 O5X 132.5(3) . .
O2 Rb1 O5X 115.1(4) . .
O6 Rb1 O5X 155.0(3) . .
O9 Rb1 O5X 79.6(3) . .
O10X Rb1 O5X 168.3(3) . .
C2 C1 C15 121.5(3) . .
C2 C1 H1 119.2 . .
C15 C1 H1 119.2 . .
C1 C2 C3 123.4(4) . .
C1 C2 H2 118.3 . .
C3 C2 H2 118.3 . .
C17 C3 C4 114.7(3) . .
C17 C3 C2 112.9(3) . .
C4 C3 C2 131.1(4) . .
C3 C4 C5 121.9(3) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C6 C5 C4 122.2(3) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C18 C6 C5 114.6(3) . .
C18 C6 C7 113.7(3) . .
C5 C6 C7 130.1(3) . .
C8 C7 C6 122.5(3) . .
C8 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
C7 C8 C9 122.2(3) . .
C7 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
C19 C9 C10 113.9(3) . .
C19 C9 C8 114.0(3) . .
C10 C9 C8 130.7(4) . .
C9 C10 C11 122.2(4) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C12 C11 C10 122.4(3) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C20 C12 C11 113.9(3) . .
C20 C12 C13 113.4(4) . .
C11 C12 C13 131.5(4) . .
C14 C13 C12 122.8(3) . .
C14 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C13 C14 C15 122.6(3) . .
C13 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C16 C15 C1 114.5(3) . .
C16 C15 C14 112.8(4) . .
C1 C15 C14 131.0(4) . .
C20 C16 C15 124.0(3) . .
C20 C16 C17 107.9(3) . .
C15 C16 C17 121.9(3) . .
C3 C17 C16 124.2(3) . .
C3 C17 C18 122.5(3) . .
C16 C17 C18 107.5(3) . .
C6 C18 C19 123.6(3) . .
C6 C18 C17 123.2(3) . .
C19 C18 C17 107.8(3) . .
C20 C19 C9 123.6(3) . .
C20 C19 C18 107.9(3) . .
C9 C19 C18 122.6(3) . .
C16 C20 C19 108.9(3) . .
C16 C20 C12 123.1(3) . .
C19 C20 C12 122.7(4) . .
C30 O1 C21 111.4(4) . .
C30 O1 Rb1 116.6(4) . .
C21 O1 Rb1 117.4(3) . .
O1 C21 C22 108.1(5) . .
O1 C21 H21A 110.1 . .
C22 C21 H21A 110.1 . .
O1 C21 H21B 110.1 . .
C22 C21 H21B 110.1 . .
H21A C21 H21B 108.4 . .
O2 C22 C21 116.1(7) . .
O2 C22 H22A 108.3 . .
C21 C22 H22A 108.3 . .
O2 C22 H22B 108.3 . .
C21 C22 H22B 108.3 . .
H22A C22 H22B 107.4 . .
C22 O2 C23 115.3(5) . .
C22 O2 Rb1 107.2(5) . .
C23 O2 Rb1 117.7(4) . .
O2 C23 C24 111.3(5) . .
O2 C23 H23A 109.4 . .
C24 C23 H23A 109.4 . .
O2 C23 H23B 109.4 . .
C24 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
O3 C24 C23 111.2(6) . .
O3 C24 H24A 109.4 . .
C23 C24 H24A 109.4 . .
O3 C24 H24B 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C25 O3 C24 122.0(6) . .
C25 O3 Rb1 111.2(4) . .
C24 O3 Rb1 112.9(4) . .
O3 C25 C26 117.8(7) . .
O3 C25 H25A 107.9 . .
C26 C25 H25A 107.9 . .
O3 C25 H25B 107.9 . .
C26 C25 H25B 107.9 . .
H25A C25 H25B 107.2 . .
O4 C26 C25 107.9(6) . .
O4 C26 H26A 110.1 . .
C25 C26 H26A 110.1 . .
O4 C26 H26B 110.1 . .
C25 C26 H26B 110.1 . .
H26A C26 H26B 108.4 . .
C26 O4 C27 107.6(6) . .
C26 O4 Rb1 107.0(5) . .
C27 O4 Rb1 100.0(3) . .
O4 C27 C28 104.3(6) . .
O4 C27 H27A 110.9 . .
C28 C27 H27A 110.9 . .
O4 C27 H27B 110.9 . .
C28 C27 H27B 110.9 . .
H27A C27 H27B 108.9 . .
O5 C28 C27 107.1(5) . .
O5 C28 H28A 110.3 . .
C27 C28 H28A 110.3 . .
O5 C28 H28B 110.3 . .
C27 C28 H28B 110.3 . .
H28A C28 H28B 108.6 . .
C28 O5 C29 116.6(5) . .
C28 O5 Rb1 118.7(4) . .
C29 O5 Rb1 107.0(4) . .
O5 C29 C30 114.1(5) . .
O5 C29 Rb1 50.7(3) . .
C30 C29 Rb1 85.1(4) . .
O5 C29 H29A 108.7 . .
C30 C29 H29A 108.7 . .
Rb1 C29 H29A 159.3 . .
O5 C29 H29B 108.7 . .
C30 C29 H29B 108.7 . .
Rb1 C29 H29B 81.1 . .
H29A C29 H29B 107.6 . .
O1 C30 C29 105.8(5) . .
O1 C30 H30A 110.6 . .
C29 C30 H30A 110.6 . .
O1 C30 H30B 110.6 . .
C29 C30 H30B 110.6 . .
H30A C30 H30B 108.7 . .
C30X O1X C21X 112.4(13) . .
C30X O1X Rb1 112.4(14) . .
C21X O1X Rb1 107.0(10) . .
O1X C21X C22X 123(2) . .
O1X C21X H21C 106.6 . .
C22X C21X H21C 106.6 . .
O1X C21X H21D 106.6 . .
C22X C21X H21D 106.6 . .
H21C C21X H21D 106.6 . .
O2X C22X C21X 95.8(16) . .
O2X C22X H22C 112.6 . .
C21X C22X H22C 112.6 . .
O2X C22X H22D 112.6 . .
C21X C22X H22D 112.6 . .
H22C C22X H22D 110.1 . .
C22X O2X C23X 108(2) . .
C22X O2X Rb1 124.5(17) . .
C23X O2X Rb1 103.0(16) . .
O2X C23X C24X 123(2) . .
O2X C23X H23C 106.6 . .
C24X C23X H23C 106.6 . .
O2X C23X H23D 106.6 . .
C24X C23X H23D 106.6 . .
H23C C23X H23D 106.5 . .
O3X C24X C23X 107(2) . .
C23X C24X C25X 151(2) . .
O3X C24X H24C 110.3 . .
C23X C24X H24C 110.3 . .
C25X C24X H24C 88.4 . .
O3X C24X H24D 110.3 . .
C23X C24X H24D 110.3 . .
C25X C24X H24D 82.5 . .
H24C C24X H24D 108.6 . .
C24X O3X C25X 91.5(16) . .
C24X O3X Rb1 113.5(17) . .
C25X O3X Rb1 117.4(12) . .
O3X C25X C26X 117.9(15) . .
C26X C25X C24X 123.5(16) . .
O3X C25X H25C 107.8 . .
C26X C25X H25C 107.8 . .
C24X C25X H25C 64.8 . .
O3X C25X H25D 107.8 . .
C26X C25X H25D 107.8 . .
C24X C25X H25D 128.2 . .
H25C C25X H25D 107.2 . .
O4X C26X C25X 123.9(12) . .
O4X C26X H26C 106.4 . .
C25X C26X H26C 106.4 . .
O4X C26X H26D 106.4 . .
C25X C26X H26D 106.4 . .
H26C C26X H26D 106.4 . .
C27X O4X C26X 119.4(11) . .
C27X O4X Rb1 113.0(9) . .
C26X O4X Rb1 114.1(7) . .
O4X C27X C28X 111.1(14) . .
O4X C27X H27C 109.4 . .
C28X C27X H27C 109.4 . .
O4X C27X H27D 109.4 . .
C28X C27X H27D 109.4 . .
H27C C27X H27D 108.0 . .
O5X C28X C27X 109.0(15) . .
O5X C28X H28C 109.9 . .
C27X C28X H28C 109.9 . .
O5X C28X H28D 109.9 . .
C27X C28X H28D 109.9 . .
H28C C28X H28D 108.3 . .
C28X O5X C29X 113.7(15) . .
C28X O5X Rb1 112.5(12) . .
C29X O5X Rb1 116.2(11) . .
O5X C29X C30X 116.0(19) . .
O5X C29X H29C 108.3 . .
C30X C29X H29C 108.3 . .
O5X C29X H29D 108.3 . .
C30X C29X H29D 108.3 . .
H29C C29X H29D 107.4 . .
O1X C30X C29X 104.6(15) . .
O1X C30X H30C 110.8 . .
C29X C30X H30C 110.8 . .
O1X C30X H30D 110.8 . .
C29X C30X H30D 110.8 . .
H30C C30X H30D 108.9 . .
C40 O6 C31 113.3(6) . .
C40 O6 Rb1 105.7(4) . .
C31 O6 Rb1 103.9(4) . .
O6 C31 C32 106.1(8) . .
O6 C31 H31A 110.5 . .
C32 C31 H31A 110.5 . .
O6 C31 H31B 110.5 . .
C32 C31 H31B 110.5 . .
H31A C31 H31B 108.7 . .
O7 C32 C31 110.8(6) . .
O7 C32 H32A 109.5 . .
C31 C32 H32A 109.5 . .
O7 C32 H32B 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
C32 O7 C33 111.7(7) . .
C32 O7 Rb1 115.4(5) . .
C33 O7 Rb1 112.3(4) . .
O7 C33 C34 111.2(6) . .
O7 C33 H33A 109.4 . .
C34 C33 H33A 109.4 . .
O7 C33 H33B 109.4 . .
C34 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
O8 C34 C33 109.3(5) . .
O8 C34 H34A 109.8 . .
C33 C34 H34A 109.8 . .
O8 C34 H34B 109.8 . .
C33 C34 H34B 109.8 . .
H34A C34 H34B 108.3 . .
C35 O8 C34 110.7(5) . .
C35 O8 Rb1 113.2(3) . .
C34 O8 Rb1 117.5(4) . .
O8 C35 C36 108.6(6) . .
O8 C35 H35A 110.0 . .
C36 C35 H35A 110.0 . .
O8 C35 H35B 110.0 . .
C36 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
O9 C36 C35 113.5(5) . .
O9 C36 H36A 108.9 . .
C35 C36 H36A 108.9 . .
O9 C36 H36B 108.9 . .
C35 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
C37 O9 C36 112.4(5) . .
C37 O9 Rb1 116.6(6) . .
C36 O9 Rb1 112.5(3) . .
O9 C37 C38 109.0(6) . .
O9 C37 H37A 109.9 . .
C38 C37 H37A 109.9 . .
O9 C37 H37B 109.9 . .
C38 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
O10 C38 C37 113.4(8) . .
O10 C38 H38A 108.9 . .
C37 C38 H38A 108.9 . .
O10 C38 H38B 108.9 . .
C37 C38 H38B 108.9 . .
H38A C38 H38B 107.7 . .
C39 O10 C38 112.8(6) . .
C39 O10 Rb1 117.5(6) . .
C38 O10 Rb1 112.7(4) . .
O10 C39 C40 107.7(7) . .
O10 C39 H39A 110.2 . .
C40 C39 H39A 110.2 . .
O10 C39 H39B 110.2 . .
C40 C39 H39B 110.2 . .
H39A C39 H39B 108.5 . .
O6 C40 C39 109.8(8) . .
O6 C40 H40A 109.7 . .
C39 C40 H40A 109.7 . .
O6 C40 H40B 109.7 . .
C39 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
C31X O6X C40X 113.9(10) . .
C31X O6X Rb1 120.2(9) . .
C40X O6X Rb1 110.7(7) . .
O6X C31X C32X 104.4(13) . .
O6X C31X H31C 110.9 . .
C32X C31X H31C 110.9 . .
O6X C31X H31D 110.9 . .
C32X C31X H31D 110.9 . .
H31C C31X H31D 108.9 . .
O7X C32X C31X 121.3(14) . .
O7X C32X H32C 107.0 . .
C31X C32X H32C 107.0 . .
O7X C32X H32D 107.0 . .
C31X C32X H32D 107.0 . .
H32C C32X H32D 106.7 . .
C33X O7X C32X 113.3(12) . .
C33X O7X Rb1 120.9(8) . .
C32X O7X Rb1 107.2(9) . .
O7X C33X C34X 107.5(14) . .
O7X C33X H33C 110.2 . .
C34X C33X H33C 110.2 . .
O7X C33X H33D 110.2 . .
C34X C33X H33D 110.2 . .
H33C C33X H33D 108.5 . .
O8X C34X C33X 110.9(13) . .
O8X C34X H34C 109.4 . .
C33X C34X H34C 109.4 . .
O8X C34X H34D 109.4 . .
C33X C34X H34D 109.4 . .
H34C C34X H34D 108.0 . .
C34X O8X C35X 114.8(10) . .
C34X O8X Rb1 106.2(11) . .
C35X O8X Rb1 99.8(8) . .
O8X C35X C36X 103.3(15) . .
O8X C35X H35C 111.1 . .
C36X C35X H35C 111.1 . .
O8X C35X H35D 111.1 . .
C36X C35X H35D 111.1 . .
H35C C35X H35D 109.1 . .
O9X C36X C35X 106.8(12) . .
O9X C36X H36C 110.4 . .
C35X C36X H36C 110.4 . .
O9X C36X H36D 110.4 . .
C35X C36X H36D 110.4 . .
H36C C36X H36D 108.6 . .
C37X O9X C36X 113.4(11) . .
C37X O9X Rb1 105.0(8) . .
C36X O9X Rb1 116.7(10) . .
O9X C37X C38X 117.5(14) . .
O9X C37X H37C 107.9 . .
C38X C37X H37C 107.9 . .
O9X C37X H37D 107.9 . .
C38X C37X H37D 107.9 . .
H37C C37X H37D 107.2 . .
O10X C38X C37X 107.5(11) . .
O10X C38X H38C 110.2 . .
C37X C38X H38C 110.2 . .
O10X C38X H38D 110.2 . .
C37X C38X H38D 110.2 . .
H38C C38X H38D 108.5 . .
C39X O10X C38X 111.7(9) . .
C39X O10X Rb1 116.5(7) . .
C38X O10X Rb1 114.8(9) . .
O10X C39X C40X 107.9(10) . .
O10X C39X H39C 110.1 . .
C40X C39X H39C 110.1 . .
O10X C39X H39D 110.1 . .
C40X C39X H39D 110.1 . .
H39C C39X H39D 108.4 . .
O6X C40X C39X 113.3(9) . .
O6X C40X H40C 108.9 . .
C39X C40X H40C 108.9 . .
O6X C40X H40D 108.9 . .
C39X C40X H40D 108.9 . .
H40C C40X H40D 107.7 . .
C42 C41 C41 108.1(4) . 3_756
C42 C41 H41A 110.1 . .
C41 C41 H41A 110.1 3_756 .
C42 C41 H41B 110.1 . .
C41 C41 H41B 110.1 3_756 .
H41A C41 H41B 108.4 . .
C43 C42 C41 112.6(3) . .
C43 C42 H42A 109.1 . .
C41 C42 H42A 109.1 . .
C43 C42 H42B 109.1 . .
C41 C42 H42B 109.1 . .
H42A C42 H42B 107.8 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O10 2.835(4) .
Rb1 O4X 2.851(9) .
Rb1 O3X 2.915(18) .
Rb1 O7X 2.917(8) .
Rb1 O5 2.935(5) .
Rb1 O1 2.935(4) .
Rb1 O6X 2.944(8) .
Rb1 O2 2.946(5) .
Rb1 O6 2.948(4) .
Rb1 O9 2.964(4) .
Rb1 O10X 3.007(8) .
Rb1 O5X 3.008(19) .
C1 C2 1.411(5) .
C1 C15 1.432(5) .
C1 H1 0.9500 .
C2 C3 1.435(5) .
C2 H2 0.9500 .
C3 C17 1.398(5) .
C3 C4 1.429(5) .
C4 C5 1.431(5) .
C4 H4 0.9500 .
C5 C6 1.416(5) .
C5 H5 0.9500 .
C6 C18 1.400(5) .
C6 C7 1.434(5) .
C7 C8 1.409(5) .
C7 H7 0.9500 .
C8 C9 1.435(5) .
C8 H8 0.9500 .
C9 C19 1.408(5) .
C9 C10 1.410(5) .
C10 C11 1.433(6) .
C10 H10 0.9500 .
C11 C12 1.418(6) .
C11 H11 0.9500 .
C12 C20 1.410(5) .
C12 C13 1.425(5) .
C13 C14 1.412(6) .
C13 H13 0.9500 .
C14 C15 1.434(5) .
C14 H14 0.9500 .
C15 C16 1.412(5) .
C16 C20 1.395(5) .
C16 C17 1.417(5) .
C17 C18 1.422(5) .
C18 C19 1.409(5) .
C19 C20 1.405(5) .
O1 C30 1.431(7) .
O1 C21 1.450(7) .
C21 C22 1.487(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O2 1.412(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
O2 C23 1.414(7) .
C23 C24 1.470(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 O3 1.439(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
O3 C25 1.391(8) .
C25 C26 1.465(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O4 1.384(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
O4 C27 1.457(7) .
C27 C28 1.517(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O5 1.411(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
O5 C29 1.439(7) .
C29 C30 1.479(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
O1X C30X 1.405(10) .
O1X C21X 1.424(9) .
C21X C22X 1.478(10) .
C21X H21C 0.9900 .
C21X H21D 0.9900 .
C22X O2X 1.403(10) .
C22X H22C 0.9900 .
C22X H22D 0.9900 .
O2X C23X 1.430(10) .
C23X C24X 1.482(10) .
C23X H23C 0.9900 .
C23X H23D 0.9900 .
C24X O3X 1.391(10) .
C24X H24C 0.9900 .
C24X H24D 0.9900 .
O3X C25X 1.405(9) .
C25X C26X 1.490(9) .
C25X H25C 0.9900 .
C25X H25D 0.9900 .
C26X O4X 1.431(8) .
C26X H26C 0.9900 .
C26X H26D 0.9900 .
O4X C27X 1.412(9) .
C27X C28X 1.489(9) .
C27X H27C 0.9900 .
C27X H27D 0.9900 .
C28X O5X 1.412(9) .
C28X H28C 0.9900 .
C28X H28D 0.9900 .
O5X C29X 1.422(9) .
C29X C30X 1.481(10) .
C29X H29C 0.9900 .
C29X H29D 0.9900 .
C30X H30C 0.9900 .
C30X H30D 0.9900 .
O6 C40 1.413(7) .
O6 C31 1.431(7) .
C31 C32 1.470(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O7 1.412(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
O7 C33 1.432(7) .
C33 C34 1.506(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O8 1.424(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
O8 C35 1.424(7) .
C35 C36 1.500(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 O9 1.433(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
O9 C37 1.421(7) .
C37 C38 1.502(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O10 1.446(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
O10 C39 1.434(8) .
C39 C40 1.504(8) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
O6X C31X 1.405(9) .
O6X C40X 1.446(8) .
C31X C32X 1.485(9) .
C31X H31C 0.9900 .
C31X H31D 0.9900 .
C32X O7X 1.425(9) .
C32X H32C 0.9900 .
C32X H32D 0.9900 .
O7X C33X 1.402(9) .
C33X C34X 1.489(10) .
C33X H33C 0.9900 .
C33X H33D 0.9900 .
C34X O8X 1.409(10) .
C34X H34C 0.9900 .
C34X H34D 0.9900 .
O8X C35X 1.423(8) .
C35X C36X 1.494(9) .
C35X H35C 0.9900 .
C35X H35D 0.9900 .
C36X O9X 1.422(9) .
C36X H36C 0.9900 .
C36X H36D 0.9900 .
O9X C37X 1.405(9) .
C37X C38X 1.490(9) .
C37X H37C 0.9900 .
C37X H37D 0.9900 .
C38X O10X 1.434(9) .
C38X H38C 0.9900 .
C38X H38D 0.9900 .
O10X C39X 1.395(8) .
C39X C40X 1.498(9) .
C39X H39C 0.9900 .
C39X H39D 0.9900 .
C40X H40C 0.9900 .
C40X H40D 0.9900 .
C41 C42 1.405(6) .
C41 C41 1.510(10) 3_756
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.397(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
