#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/71/1507167.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_1507167
loop_
_publ_author_name
'Gassensmith, Jeremiah J.'
'Smaldone, Ronald A.'
'Forgan, Ross S.'
'Wilmer, Christopher E.'
'Cordes, David B.'
'Botros, Youssry Y.'
'Slawin, Alexandra M. Z.'
'Snurr, Randall Q.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Polyporous Metal-Coordination Frameworks.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1460
_journal_page_last               1463
_journal_paper_doi               10.1021/ol300199a
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C144 H244 O124 Rb5, H O, H2 O'
_chemical_formula_sum            'C144 H247 O126 Rb5'
_chemical_formula_weight         4421.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.16530(10)
_cell_length_b                   27.16530(10)
_cell_length_c                   37.9051(4)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.31
_cell_volume                     27972.2(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'enCIFer (CCDC, 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker d8-APEX II CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            509297
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.6845
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.
Sheldrick, G. M. (2004) SADABS University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hollow needle'
_exptl_crystal_F_000             9216
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.43
_platon_squeeze_details
;
;
_refine_diff_density_max         2.126
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.141(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         40752
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1490P)²+64.9274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2447
_refine_ls_wR_factor_ref         0.2554
_reflns_number_gt                31960
_reflns_number_total             40752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300199a_si_001.cif
_cod_data_source_block           CD-MCF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1507167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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 0.242306(17) 0.709564(17) 0.002450(13) 0.01894(10) Uani 1 1 d . . .
Rb2 Rb -0.032378(17) 0.488871(17) 0.000873(13) 0.02021(10) Uani 1 1 d . . .
Rb3 Rb 0.09783(4) 0.90217(4) 0.2500 0.0633(3) Uani 1 2 d S . .
O46A O 0.0250(6) 0.3235(13) -0.0867(8) 0.250 Uiso 0.70 1 d PD A 1
H46A H 0.0169 0.2999 -0.1053 0.375 Uiso 0.70 1 calc PR A 1
O46B O 0.110(2) 0.294(2) -0.0758(13) 0.250 Uiso 0.30 1 d PD A 2
H46B H 0.1433 0.3068 -0.0729 0.375 Uiso 0.30 1 calc PR A 2
O76A O -0.153(3) 0.6645(15) 0.0680(11) 0.250 Uiso 0.30 1 d PD B 1
H76A H -0.1724 0.6918 0.0778 0.375 Uiso 0.30 1 calc PR B 1
O76B O -0.1667(12) 0.5739(6) 0.0934(8) 0.250 Uiso 0.70 1 d PD B 2
H76B H -0.1873 0.5675 0.1141 0.375 Uiso 0.70 1 calc PR B 2
O1 O 0.20319(12) 0.49723(13) 0.02391(9) 0.0167(7) Uani 1 1 d . . .
O2 O 0.17526(15) 0.61510(15) -0.01812(11) 0.0248(8) Uani 1 1 d . . .
H2B H 0.1950 0.6290 -0.0373 0.037 Uiso 1 1 calc R . .
O3 O 0.28005(14) 0.61363(14) -0.01649(11) 0.0225(8) Uani 1 1 d . . .
H3B H 0.3122 0.6065 -0.0271 0.034 Uiso 1 1 calc R . .
O4 O 0.31574(13) 0.51432(13) -0.02871(9) 0.0171(7) Uani 1 1 d . . .
O6 O 0.2446(2) 0.39993(19) 0.02972(15) 0.0431(12) Uani 1 1 d . . .
H6A H 0.2616 0.3762 0.0449 0.065 Uiso 1 1 calc R . .
O11 O 0.38796(13) 0.47007(12) -0.02242(9) 0.0149(6) Uani 1 1 d . . .
O12 O 0.36985(14) 0.60000(13) -0.04486(10) 0.0196(7) Uani 1 1 d . . .
H12A H 0.3922 0.6208 -0.0311 0.029 Uiso 1 1 calc R . .
O13 O 0.41233(17) 0.55922(15) -0.10907(12) 0.0300(9) Uani 1 1 d . . .
H13A H 0.4155 0.5404 -0.1310 0.045 Uiso 1 1 calc R . .
O14 O 0.38753(13) 0.45759(13) -0.11871(9) 0.0164(7) Uani 1 1 d . . .
O16 O 0.45399(13) 0.39590(13) -0.04911(9) 0.0178(7) Uani 1 1 d . . .
H16A H 0.4624 0.3932 -0.0240 0.027 Uiso 1 1 calc R . .
O21 O 0.41756(13) 0.38133(13) -0.13601(10) 0.0187(7) Uani 1 1 d . . .
O22 O 0.42328(16) 0.50123(16) -0.17870(11) 0.0284(9) Uani 1 1 d . . .
H22A H 0.4528 0.5073 -0.1929 0.043 Uiso 1 1 calc R . .
O23 O 0.35543(14) 0.44835(14) -0.22388(9) 0.0202(7) Uani 1 1 d . . .
H23A H 0.3299 0.4270 -0.2339 0.030 Uiso 1 1 calc R . .
O24 O 0.30656(13) 0.36938(14) -0.18985(9) 0.0175(7) Uani 1 1 d . . .
O26 O 0.40171(18) 0.28545(16) -0.16450(12) 0.0331(10) Uani 1 1 d . . .
H26A H 0.3995 0.2498 -0.1609 0.050 Uiso 1 1 calc R . .
O31 O 0.27078(14) 0.29294(14) -0.19972(11) 0.0217(8) Uani 1 1 d . . .
O32 O 0.28536(14) 0.39604(15) -0.26042(9) 0.0219(8) Uani 1 1 d . . .
H32A H 0.3056 0.3836 -0.2799 0.033 Uiso 1 1 calc R . .
O33 O 0.18213(14) 0.39291(15) -0.25020(10) 0.0247(8) Uani 1 1 d . . .
H33A H 0.1496 0.3981 -0.2397 0.037 Uiso 1 1 calc R . .
O34 O 0.15642(13) 0.35687(14) -0.17974(9) 0.0187(7) Uani 1 1 d . . .
O36 O 0.1903(2) 0.22964(19) -0.18979(13) 0.0426(12) Uani 1 1 d . . .
H36A H 0.2132 0.2023 -0.1936 0.064 Uiso 1 1 calc R . .
O41 O 0.08855(14) 0.32286(14) -0.15105(10) 0.0216(7) Uani 1 1 d . . .
O42 O 0.09247(13) 0.40850(13) -0.22525(9) 0.0167(7) Uani 1 1 d . . .
H42A H 0.0809 0.3878 -0.2448 0.025 Uiso 1 1 calc R . .
O43 O 0.04910(13) 0.46763(14) -0.17278(9) 0.0190(7) Uani 1 1 d . . .
H43A H 0.0468 0.4895 -0.1523 0.029 Uiso 1 1 calc R . .
O44 O 0.07865(12) 0.43974(13) -0.10344(8) 0.0129(6) Uani 1 1 d . . .
O51 O 0.04857(13) 0.44246(14) -0.04580(9) 0.0182(7) Uani 1 1 d . . .
O52 O 0.03819(13) 0.53478(15) -0.11668(9) 0.0200(7) Uani 1 1 d . . .
H52A H 0.0027 0.5365 -0.1213 0.030 Uiso 1 1 calc R . .
O53 O 0.09693(13) 0.58354(13) -0.06361(9) 0.0174(7) Uani 1 1 d . . .
H53A H 0.1241 0.5932 -0.0480 0.026 Uiso 1 1 calc R . .
O54 O 0.16017(13) 0.51417(14) -0.02666(9) 0.0170(7) Uani 1 1 d . . .
O56 O 0.06485(17) 0.44745(19) 0.02472(11) 0.0351(10) Uani 1 1 d . . .
H56C H 0.0430 0.4217 0.0337 0.053 Uiso 1 1 calc R . .
O61 O -0.04750(13) 0.57412(12) 0.04907(9) 0.0150(6) Uani 1 1 d . . .
O62 O 0.03922(16) 0.55123(14) 0.12162(10) 0.0240(8) Uani 1 1 d . . .
H62A H 0.0378 0.5159 0.1269 0.036 Uiso 1 1 calc R . .
O63 O 0.09949(14) 0.59818(14) 0.06779(11) 0.0230(8) Uani 1 1 d . . .
H63A H 0.1135 0.6240 0.0528 0.035 Uiso 1 1 calc R . .
O64 O 0.04066(13) 0.67281(12) 0.03173(9) 0.0151(6) Uani 1 1 d . . .
O66 O -0.03461(15) 0.59312(14) -0.02465(9) 0.0214(7) Uani 1 1 d . . .
H66C H -0.0494 0.5990 -0.0479 0.032 Uiso 1 1 calc R . .
O71 O -0.15457(14) 0.64208(14) 0.15463(9) 0.0194(7) Uani 1 1 d . . .
O72 O -0.06431(14) 0.64213(14) 0.22654(9) 0.0198(7) Uani 1 1 d . . .
H72A H -0.0744 0.6228 0.2471 0.030 Uiso 1 1 calc R . .
O73 O -0.02170(15) 0.57792(14) 0.17656(10) 0.0226(8) Uani 1 1 d . . .
H73A H -0.0008 0.5696 0.1564 0.034 Uiso 1 1 calc R . .
O74 O -0.04489(14) 0.60823(13) 0.10515(9) 0.0188(7) Uani 1 1 d . . .
O81 O -0.16810(14) 0.82721(14) 0.18884(9) 0.0197(7) Uani 1 1 d . . .
O82 O -0.07852(13) 0.84132(13) 0.26081(9) 0.0167(7) Uani 1 1 d . . .
H82A H -0.0545 0.8592 0.2464 0.025 Uiso 1 1 calc R . .
O83 O -0.08096(15) 0.73699(13) 0.24985(10) 0.0223(7) Uani 1 1 d . . .
H83A H -0.0756 0.7041 0.2400 0.033 Uiso 1 1 calc R . .
O84 O -0.11057(13) 0.70726(13) 0.17971(9) 0.0177(7) Uani 1 1 d . . .
O86 O -0.23436(15) 0.74780(15) 0.17553(11) 0.0261(8) Uani 1 1 d . . .
H86A H -0.2615 0.7715 0.1743 0.039 Uiso 1 1 calc R . .
O91 O -0.04706(13) 0.96760(13) 0.13811(10) 0.0188(7) Uani 1 1 d . . .
O92 O 0.06585(17) 0.9389(2) 0.18303(12) 0.0370(10) Uani 1 1 d . . .
H92B H 0.0791 0.9299 0.1599 0.055 Uiso 1 1 calc R . .
O93 O -0.00460(18) 0.89512(19) 0.22772(12) 0.0357(10) Uani 1 1 d . . .
H93B H -0.0313 0.8760 0.2384 0.054 Uiso 1 1 calc R . .
O94 O -0.08924(15) 0.85927(14) 0.18606(10) 0.0233(8) Uani 1 1 d . . .
O96 O -0.15078(14) 0.97152(14) 0.16513(11) 0.0235(8) Uani 1 1 d . . .
H96A H -0.1254 0.9946 0.1732 0.035 Uiso 1 1 calc R . .
O101 O 0.04506(14) 0.90763(14) 0.02531(9) 0.0197(7) Uani 1 1 d . . .
O102 O 0.16414(16) 0.86297(15) 0.05935(11) 0.0269(8) Uani 1 1 d . . .
H10A H 0.1574 0.8310 0.0484 0.040 Uiso 1 1 calc R . .
O103 O 0.12212(18) 0.91215(19) 0.12085(12) 0.0378(11) Uani 1 1 d . . .
H10B H 0.1006 0.9204 0.1407 0.057 Uiso 1 1 calc R . .
O104 O 0.01787(14) 0.91837(14) 0.12022(9) 0.0197(7) Uani 1 1 d . . .
O106 O 0.00318(16) 0.99730(14) 0.03258(10) 0.0261(8) Uani 1 1 d . . .
H10C H -0.0006 0.9973 0.0069 0.039 Uiso 1 1 calc R . .
O111 O 0.03429(14) 0.72203(13) -0.01900(9) 0.0179(7) Uani 1 1 d . . .
O112 O 0.14334(14) 0.66994(13) 0.02581(10) 0.0194(7) Uani 1 1 d . . .
H11J H 0.1576 0.6463 0.0092 0.029 Uiso 1 1 calc R . .
O113 O 0.15986(14) 0.77192(13) 0.03142(10) 0.0190(7) Uani 1 1 d . . .
H11K H 0.1575 0.8049 0.0418 0.029 Uiso 1 1 calc R . .
O114 O 0.06761(14) 0.82679(14) 0.03741(10) 0.0213(7) Uani 1 1 d . . .
O116 O -0.0529(2) 0.77911(19) -0.02375(15) 0.0431(12) Uani 1 1 d . . .
H11A H -0.0727 0.8014 -0.0382 0.065 Uiso 1 1 calc R . .
O121 O 0.2129(2) 0.6641(3) -0.0731(2) 0.0655(18) Uani 1 1 d . . .
O122 O 0.1964(3) 0.6798(3) 0.08368(18) 0.070(2) Uani 1 1 d . . .
O131 O 0.26846(18) 0.92719(15) 0.08297(14) 0.0374(11) Uani 1 1 d . . .
C1 C 0.17374(17) 0.53206(19) 0.00629(12) 0.0168(9) Uani 1 1 d . . .
H1A H 0.1437 0.5393 0.0206 0.020 Uiso 1 1 calc R . .
C2 C 0.20316(17) 0.58013(17) 0.00013(13) 0.0156(8) Uani 1 1 d . . .
H2A H 0.2105 0.5943 0.0239 0.019 Uiso 1 1 calc R . .
C3 C 0.25068(18) 0.57048(18) -0.01692(14) 0.0184(10) Uani 1 1 d . . .
H3A H 0.2436 0.5628 -0.0422 0.022 Uiso 1 1 calc R . .
C4 C 0.28007(18) 0.52719(19) -0.00211(14) 0.0196(9) Uani 1 1 d . . .
H4A H 0.2970 0.5370 0.0202 0.024 Uiso 1 1 calc R . .
C5 C 0.24719(16) 0.48206(17) 0.00425(13) 0.0153(8) Uani 1 1 d . . .
H5A H 0.2373 0.4673 -0.0189 0.018 Uiso 1 1 calc R . .
C6 C 0.2715(2) 0.4422(2) 0.02784(17) 0.0272(12) Uani 1 1 d . . .
H6B H 0.3046 0.4344 0.0183 0.033 Uiso 1 1 calc R . .
H6C H 0.2759 0.4556 0.0519 0.033 Uiso 1 1 calc R . .
C11 C 0.36509(16) 0.51780(15) -0.02103(12) 0.0093(8) Uani 1 1 d . . .
H11B H 0.3690 0.5315 0.0033 0.011 Uiso 1 1 calc R . .
C12 C 0.38931(19) 0.55389(19) -0.04784(13) 0.0185(9) Uani 1 1 d . . .
H12D H 0.4250 0.5562 -0.0417 0.022 Uiso 1 1 calc R . .
C13 C 0.3858(2) 0.5308(2) -0.08360(13) 0.0198(10) Uani 1 1 d . . .
H13B H 0.3504 0.5313 -0.0907 0.024 Uiso 1 1 calc R . .
C14 C 0.40331(17) 0.47633(16) -0.08509(12) 0.0129(8) Uani 1 1 d . . .
H14A H 0.4399 0.4742 -0.0827 0.015 Uiso 1 1 calc R . .
C15 C 0.37805(18) 0.44762(19) -0.05590(13) 0.0163(9) Uani 1 1 d . . .
H15A H 0.3418 0.4451 -0.0602 0.020 Uiso 1 1 calc R . .
C16 C 0.4021(2) 0.3953(2) -0.05304(14) 0.0219(10) Uani 1 1 d . . .
H16B H 0.3876 0.3779 -0.0326 0.026 Uiso 1 1 calc R . .
H16C H 0.3938 0.3763 -0.0745 0.026 Uiso 1 1 calc R . .
C21 C 0.42215(17) 0.43277(16) -0.13850(12) 0.0126(8) Uani 1 1 d . . .
H21A H 0.4559 0.4428 -0.1307 0.015 Uiso 1 1 calc R . .
C22 C 0.4141(2) 0.4494(2) -0.17695(15) 0.0216(10) Uani 1 1 d . . .
H22B H 0.4386 0.4322 -0.1923 0.026 Uiso 1 1 calc R . .
C23 C 0.36424(17) 0.43465(17) -0.18823(12) 0.0142(8) Uani 1 1 d . . .
H23B H 0.3400 0.4526 -0.1731 0.017 Uiso 1 1 calc R . .
C24 C 0.35616(16) 0.38084(18) -0.18310(12) 0.0120(8) Uani 1 1 d . . .
H24A H 0.3776 0.3621 -0.1998 0.014 Uiso 1 1 calc R . .
C25 C 0.36831(19) 0.36575(18) -0.14549(13) 0.0160(8) Uani 1 1 d . . .
H25A H 0.3439 0.3807 -0.1289 0.019 Uiso 1 1 calc R . .
C26 C 0.3676(2) 0.3098(2) -0.14178(15) 0.0232(11) Uani 1 1 d . . .
H26B H 0.3752 0.3010 -0.1170 0.028 Uiso 1 1 calc R . .
H26C H 0.3340 0.2977 -0.1470 0.028 Uiso 1 1 calc R . .
C31 C 0.29515(17) 0.33370(17) -0.21463(12) 0.0130(8) Uani 1 1 d . . .
H31A H 0.3264 0.3220 -0.2258 0.016 Uiso 1 1 calc R . .
C32 C 0.26248(18) 0.35630(18) -0.24306(13) 0.0170(9) Uani 1 1 d . . .
H32B H 0.2534 0.3305 -0.2607 0.020 Uiso 1 1 calc R . .
C33 C 0.2149(2) 0.3753(2) -0.22412(15) 0.0260(11) Uani 1 1 d . . .
H33B H 0.2241 0.4032 -0.2082 0.031 Uiso 1 1 calc R . .
C34 C 0.1919(2) 0.3354(2) -0.20258(14) 0.0213(10) Uani 1 1 d . . .
H34A H 0.1752 0.3114 -0.2186 0.026 Uiso 1 1 calc R . .
C35 C 0.23004(19) 0.30764(19) -0.17923(13) 0.0182(9) Uani 1 1 d . . .
H35A H 0.2415 0.3300 -0.1600 0.022 Uiso 1 1 calc R . .
C36 C 0.2086(2) 0.2605(2) -0.16280(15) 0.0273(11) Uani 1 1 d . . .
H36B H 0.2345 0.2430 -0.1494 0.033 Uiso 1 1 calc R . .
H36C H 0.1817 0.2691 -0.1463 0.033 Uiso 1 1 calc R . .
C41 C 0.10713(18) 0.34414(18) -0.18344(13) 0.0158(9) Uani 1 1 d . . .
H41A H 0.1043 0.3190 -0.2026 0.019 Uiso 1 1 calc R . .
C42 C 0.07650(18) 0.38927(19) -0.19400(12) 0.0167(9) Uani 1 1 d . . .
H42B H 0.0413 0.3792 -0.1966 0.020 Uiso 1 1 calc R . .
C43 C 0.08055(16) 0.42639(16) -0.16439(11) 0.0104(8) Uani 1 1 d . . .
H43B H 0.1154 0.4382 -0.1630 0.013 Uiso 1 1 calc R . .
C44 C 0.0666(2) 0.4047(2) -0.12972(14) 0.0222(10) Uani 1 1 d . . .
H44A H 0.0302 0.3989 -0.1294 0.027 Uiso 1 1 calc R . .
C45 C 0.09372(19) 0.35507(19) -0.12109(13) 0.0190(10) Uani 1 1 d D A .
H45A H 0.1295 0.3628 -0.1187 0.023 Uiso 1 1 calc R . .
C46 C 0.0774(4) 0.3334(4) -0.0871(3) 0.065(3) Uani 1 1 d D . .
H46C H 0.0955 0.3024 -0.0829 0.078 Uiso 0.70 1 calc PR A 1
H46D H 0.0855 0.3564 -0.0677 0.078 Uiso 0.70 1 calc PR A 1
H46E H 0.0767 0.3596 -0.0689 0.078 Uiso 0.30 1 d PR A 2
H46F H 0.0435 0.3206 -0.0898 0.078 Uiso 0.30 1 d PR A 2
C51 C 0.04213(16) 0.45840(18) -0.08054(12) 0.0143(9) Uani 1 1 d . . .
H51A H 0.0089 0.4479 -0.0891 0.017 Uiso 1 1 calc R . .
C52 C 0.04618(19) 0.5165(2) -0.08232(13) 0.0207(10) Uani 1 1 d . . .
H52B H 0.0202 0.5306 -0.0666 0.025 Uiso 1 1 calc R . .
C53 C 0.09652(18) 0.53132(18) -0.06736(13) 0.0169(9) Uani 1 1 d . . .
H53B H 0.1224 0.5220 -0.0849 0.020 Uiso 1 1 calc R . .
C54 C 0.10879(19) 0.5060(2) -0.03179(13) 0.0203(10) Uani 1 1 d . . .
H54A H 0.0899 0.5223 -0.0124 0.024 Uiso 1 1 calc R . .
C55 C 0.0962(2) 0.45018(19) -0.03233(13) 0.0195(10) Uani 1 1 d . . .
H55A H 0.1200 0.4337 -0.0487 0.023 Uiso 1 1 calc R . .
C56 C 0.1010(2) 0.4261(2) 0.00299(16) 0.0272(11) Uani 1 1 d . . .
H56A H 0.0958 0.3902 0.0010 0.033 Uiso 1 1 calc R . .
H56B H 0.1343 0.4320 0.0129 0.033 Uiso 1 1 calc R . .
C61 C -0.03116(19) 0.56636(17) 0.08492(12) 0.0163(9) Uani 1 1 d . . .
H61A H -0.0475 0.5364 0.0948 0.020 Uiso 1 1 calc R . .
C62 C 0.02332(19) 0.55956(19) 0.08559(13) 0.0194(10) Uani 1 1 d . . .
H62B H 0.0329 0.5310 0.0704 0.023 Uiso 1 1 calc R . .
C63 C 0.04645(18) 0.60636(18) 0.07172(12) 0.0149(9) Uani 1 1 d . . .
H63B H 0.0409 0.6335 0.0891 0.018 Uiso 1 1 calc R . .
C64 C 0.02616(19) 0.62171(18) 0.03638(13) 0.0168(9) Uani 1 1 d . . .
H64A H 0.0397 0.6006 0.0171 0.020 Uiso 1 1 calc R . .
C65 C -0.03049(18) 0.62136(16) 0.03605(12) 0.0139(8) Uani 1 1 d . . .
H65A H -0.0430 0.6481 0.0518 0.017 Uiso 1 1 calc R . .
C66 C -0.05194(17) 0.62799(18) -0.00077(13) 0.0174(9) Uani 1 1 d . . .
H66A H -0.0883 0.6256 0.0006 0.021 Uiso 1 1 calc R . .
H66B H -0.0436 0.6613 -0.0095 0.021 Uiso 1 1 calc R . .
C71 C -0.13002(18) 0.66012(16) 0.18607(12) 0.0140(8) Uani 1 1 d . . .
H71A H -0.1545 0.6622 0.2058 0.017 Uiso 1 1 calc R . .
C72 C -0.08964(19) 0.62507(18) 0.19634(12) 0.0165(9) Uani 1 1 d . . .
H72B H -0.1052 0.5928 0.2024 0.020 Uiso 1 1 calc R . .
C73 C -0.0538(2) 0.6163(2) 0.16716(15) 0.0243(11) Uani 1 1 d . . .
H73B H -0.0340 0.6469 0.1636 0.029 Uiso 1 1 calc R . .
C74 C -0.0814(2) 0.60422(19) 0.13224(14) 0.0219(10) Uani 1 1 d . . .
H74A H -0.0947 0.5699 0.1331 0.026 Uiso 1 1 calc R . .
C75 C -0.1209(2) 0.63887(19) 0.12523(13) 0.0203(10) Uani 1 1 d D B .
H75A H -0.1064 0.6721 0.1209 0.024 Uiso 1 1 calc R . .
C76 C -0.1521(2) 0.6242(3) 0.09324(17) 0.0341(14) Uani 1 1 d D . .
H76C H -0.1380 0.5945 0.0820 0.041 Uiso 0.30 1 calc PR B 1
H76D H -0.1861 0.6163 0.1009 0.041 Uiso 0.30 1 calc PR B 1
H76E H -0.1820 0.6451 0.0926 0.041 Uiso 0.70 1 calc PR B 2
H76F H -0.1331 0.6308 0.0715 0.041 Uiso 0.70 1 calc PR B 2
C81 C -0.12931(18) 0.85100(17) 0.20738(14) 0.0166(9) Uani 1 1 d . . .
H81A H -0.1415 0.8832 0.2167 0.020 Uiso 1 1 calc R . .
C82 C -0.1141(2) 0.81827(17) 0.23819(13) 0.0172(9) Uani 1 1 d . . .
H82B H -0.1442 0.8110 0.2525 0.021 Uiso 1 1 calc R . .
C83 C -0.09457(17) 0.76916(16) 0.22296(12) 0.0130(8) Uani 1 1 d . . .
H83B H -0.0645 0.7767 0.2087 0.016 Uiso 1 1 calc R . .
C84 C -0.13321(18) 0.74843(16) 0.19815(12) 0.0134(8) Uani 1 1 d . . .
H84A H -0.1615 0.7359 0.2124 0.016 Uiso 1 1 calc R . .
C85 C -0.1518(2) 0.7837(2) 0.17185(17) 0.0287(12) Uani 1 1 d . . .
H85A H -0.1252 0.7918 0.1546 0.034 Uiso 1 1 calc R . .
C86 C -0.1967(2) 0.7623(2) 0.15230(15) 0.0224(10) Uani 1 1 d . . .
H86B H -0.2097 0.7873 0.1358 0.027 Uiso 1 1 calc R . .
H86C H -0.1861 0.7335 0.1382 0.027 Uiso 1 1 calc R . .
C91 C 0.00278(18) 0.95894(17) 0.14109(13) 0.0167(9) Uani 1 1 d . . .
H91A H 0.0215 0.9890 0.1339 0.020 Uiso 1 1 calc R . .
C92 C 0.0154(2) 0.9455(2) 0.18053(14) 0.0247(11) Uani 1 1 d . . .
H92A H 0.0060 0.9740 0.1958 0.030 Uiso 1 1 calc R . .
C93 C -0.0141(2) 0.9017(2) 0.19173(14) 0.0213(10) Uani 1 1 d . . .
H93A H -0.0010 0.8723 0.1789 0.026 Uiso 1 1 calc R . .
C94 C -0.06823(18) 0.90601(18) 0.18321(13) 0.0169(9) Uani 1 1 d . . .
H94A H -0.0843 0.9287 0.2005 0.020 Uiso 1 1 calc R . .
C95 C -0.07737(19) 0.92549(18) 0.14509(13) 0.0172(9) Uani 1 1 d . . .
H95A H -0.0678 0.8989 0.1282 0.021 Uiso 1 1 calc R . .
C96 C -0.12988(19) 0.9387(2) 0.13816(14) 0.0223(10) Uani 1 1 d . . .
H96B H -0.1322 0.9550 0.1149 0.027 Uiso 1 1 calc R . .
H96C H -0.1497 0.9082 0.1371 0.027 Uiso 1 1 calc R . .
C101 C 0.08527(18) 0.87422(17) 0.02981(12) 0.0149(9) Uani 1 1 d . . .
H10D H 0.1037 0.8726 0.0070 0.018 Uiso 1 1 calc R . .
C102 C 0.12153(19) 0.8916(2) 0.05878(14) 0.0206(10) Uani 1 1 d . . .
H10E H 0.1316 0.9261 0.0528 0.025 Uiso 1 1 calc R . .
C103 C 0.0940(2) 0.8936(2) 0.09338(15) 0.0256(11) Uani 1 1 d . . .
H10F H 0.0832 0.8596 0.0997 0.031 Uiso 1 1 calc R . .
C104 C 0.0479(2) 0.92652(19) 0.08973(14) 0.0200(10) Uani 1 1 d . . .
H10G H 0.0582 0.9619 0.0889 0.024 Uiso 1 1 calc R . .
C105 C 0.01623(19) 0.91416(19) 0.05621(14) 0.0189(9) Uani 1 1 d . . .
H10H H -0.0021 0.8829 0.0608 0.023 Uiso 1 1 calc R . .
C106 C -0.0209(3) 0.9541(2) 0.04728(18) 0.0340(13) Uani 1 1 d . . .
H10I H -0.0450 0.9411 0.0300 0.041 Uiso 1 1 calc R . .
H10J H -0.0391 0.9635 0.0689 0.041 Uiso 1 1 calc R . .
C111 C 0.06391(18) 0.68576(17) 0.00024(14) 0.0179(9) Uani 1 1 d . . .
H11C H 0.0663 0.6555 -0.0147 0.021 Uiso 1 1 calc R . .
C112 C 0.11619(17) 0.70345(17) 0.00783(12) 0.0144(9) Uani 1 1 d . . .
H11I H 0.1329 0.7102 -0.0152 0.017 Uiso 1 1 calc R . .
C113 C 0.11361(18) 0.75184(17) 0.02874(12) 0.0153(9) Uani 1 1 d . . .
H11D H 0.1020 0.7439 0.0531 0.018 Uiso 1 1 calc R . .
C114 C 0.07674(18) 0.78901(18) 0.01244(13) 0.0162(9) Uani 1 1 d . . .
H11E H 0.0918 0.8039 -0.0091 0.019 Uiso 1 1 calc R . .
C115 C 0.02785(18) 0.76535(18) 0.00242(14) 0.0189(9) Uani 1 1 d . . .
H11F H 0.0098 0.7562 0.0244 0.023 Uiso 1 1 calc R . .
C116 C -0.0049(2) 0.7985(2) -0.02003(17) 0.0306(12) Uani 1 1 d . . .
H11G H -0.0069 0.8314 -0.0090 0.037 Uiso 1 1 calc R . .
H11H H 0.0101 0.8025 -0.0437 0.037 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
O3 Rb1 O113 149.35(11) . .
O3 Rb1 O112 93.85(10) . .
O113 Rb1 O112 55.51(10) . .
O3 Rb1 O86 119.59(11) . 6_565
O113 Rb1 O86 67.23(11) . 6_565
O112 Rb1 O86 93.33(11) . 6_565
O3 Rb1 O31 123.33(11) . 5_554
O113 Rb1 O31 74.58(10) . 5_554
O112 Rb1 O31 110.67(10) . 5_554
O86 Rb1 O31 109.37(11) 6_565 5_554
O3 Rb1 O36 75.80(12) . 5_554
O113 Rb1 O36 129.00(11) . 5_554
O112 Rb1 O36 145.55(13) . 5_554
O86 Rb1 O36 120.51(14) 6_565 5_554
O31 Rb1 O36 54.89(11) 5_554 5_554
O3 Rb1 O121 61.40(15) . .
O113 Rb1 O121 110.81(14) . .
O112 Rb1 O121 84.47(14) . .
O86 Rb1 O121 177.69(15) 6_565 .
O31 Rb1 O121 70.85(14) 5_554 .
O36 Rb1 O121 61.59(16) 5_554 .
O3 Rb1 O2 54.97(10) . .
O113 Rb1 O2 96.60(10) . .
O112 Rb1 O2 44.78(10) . .
O86 Rb1 O2 129.51(11) 6_565 .
O31 Rb1 O2 111.45(10) 5_554 .
O36 Rb1 O2 106.95(13) 5_554 .
O121 Rb1 O2 48.94(14) . .
O3 Rb1 O122 98.06(16) . .
O113 Rb1 O122 62.21(16) . .
O112 Rb1 O122 47.85(13) . .
O86 Rb1 O122 49.88(14) 6_565 .
O31 Rb1 O122 136.48(16) 5_554 .
O36 Rb1 O122 164.40(16) 5_554 .
O121 Rb1 O122 128.34(16) . .
O2 Rb1 O122 79.91(14) . .
O3 Rb1 O81 69.43(10) . 6_565
O113 Rb1 O81 116.89(9) . 6_565
O112 Rb1 O81 109.58(9) . 6_565
O86 Rb1 O81 51.80(10) 6_565 6_565
O31 Rb1 O81 136.29(10) 5_554 6_565
O36 Rb1 O81 97.53(12) 5_554 6_565
O121 Rb1 O81 129.68(14) . 6_565
O2 Rb1 O81 108.83(9) . 6_565
O122 Rb1 O81 66.88(14) . 6_565
O42 Rb2 O61 109.10(10) 4_455 .
O42 Rb2 O66 144.77(11) 4_455 .
O61 Rb2 O66 57.30(9) . .
O42 Rb2 O56 96.22(12) 4_455 .
O61 Rb2 O56 103.15(12) . .
O66 Rb2 O56 117.94(13) . .
O42 Rb2 O43 56.36(9) 4_455 4_455
O61 Rb2 O43 71.54(9) . 4_455
O66 Rb2 O43 128.47(10) . 4_455
O56 Rb2 O43 65.89(11) . 4_455
O42 Rb2 O73 89.53(10) 4_455 3_554
O61 Rb2 O73 125.19(10) . 3_554
O66 Rb2 O73 77.60(10) . 3_554
O56 Rb2 O73 126.18(11) . 3_554
O43 Rb2 O73 145.84(10) 4_455 3_554
O42 Rb2 O51 105.30(10) 4_455 .
O61 Rb2 O51 140.03(10) . .
O66 Rb2 O51 102.44(10) . .
O56 Rb2 O51 52.78(10) . .
O43 Rb2 O51 113.71(10) 4_455 .
O73 Rb2 O51 74.05(10) 3_554 .
O42 Rb2 O72 43.77(9) 4_455 3_554
O61 Rb2 O72 111.82(9) . 3_554
O66 Rb2 O72 107.05(10) . 3_554
O56 Rb2 O72 133.18(12) . 3_554
O43 Rb2 O72 96.41(9) 4_455 3_554
O73 Rb2 O72 50.90(9) 3_554 3_554
O51 Rb2 O72 106.97(9) . 3_554
O92 Rb3 O92 125.05(19) . 8_665
O92 Rb3 O93 86.77(14) . 8_665
O92 Rb3 O93 58.41(13) 8_665 8_665
O92 Rb3 O93 58.41(13) . .
O92 Rb3 O93 86.77(14) 8_665 .
O93 Rb3 O93 102.1(2) 8_665 .
C46 O46A H46A 109.5 . .
C46 O46B H46B 109.5 . .
C76 O76A H76A 109.5 . .
C76 O76B H76B 109.5 . .
C1 O1 C5 114.3(4) . .
C2 O2 Rb1 96.6(3) . .
C2 O2 H2B 109.5 . .
Rb1 O2 H2B 64.2 . .
C3 O3 Rb1 123.3(3) . .
C3 O3 H3B 109.5 . .
Rb1 O3 H3B 126.5 . .
C11 O4 C4 119.4(4) . .
C6 O6 H6A 109.5 . .
C15 O11 C11 109.6(3) . .
C12 O12 H12A 109.5 . .
C13 O13 H13A 109.5 . .
C21 O14 C14 116.9(4) . .
C16 O16 H16A 109.5 . .
C21 O21 C25 110.8(4) . .
C22 O22 H22A 109.5 . .
C23 O23 H23A 109.5 . .
C31 O24 C24 119.5(4) . .
C26 O26 H26A 109.5 . .
C31 O31 C35 111.5(4) . .
C31 O31 Rb1 112.1(3) . 5_544
C35 O31 Rb1 118.8(3) . 5_544
C32 O32 H32A 109.5 . .
C33 O33 H33A 109.5 . .
C41 O34 C34 119.3(4) . .
C36 O36 Rb1 117.3(4) . 5_544
C36 O36 H36A 109.5 . .
Rb1 O36 H36A 50.8 5_544 .
C45 O41 C41 113.1(4) . .
C42 O42 Rb2 104.0(3) . 3_554
C42 O42 H42A 109.5 . .
Rb2 O42 H42A 80.6 3_554 .
C43 O43 Rb2 114.0(2) . 3_554
C43 O43 H43A 109.5 . .
Rb2 O43 H43A 136.5 3_554 .
C51 O44 C44 120.7(4) . .
C51 O51 C55 114.3(4) . .
C51 O51 Rb2 108.9(3) . .
C55 O51 Rb2 112.7(3) . .
C52 O52 H52A 109.5 . .
C53 O53 H53A 109.5 . .
C1 O54 C54 115.9(4) . .
C56 O56 Rb2 126.2(3) . .
C56 O56 H56C 109.5 . .
Rb2 O56 H56C 80.8 . .
C61 O61 C65 110.6(3) . .
C61 O61 Rb2 114.9(3) . .
C65 O61 Rb2 115.8(2) . .
C62 O62 H62A 109.5 . .
C63 O63 H63A 109.5 . .
C111 O64 C64 117.8(4) . .
C66 O66 Rb2 116.1(3) . .
C66 O66 H66C 109.5 . .
Rb2 O66 H66C 117.0 . .
C75 O71 C71 111.3(4) . .
C72 O72 Rb2 97.9(3) . 4_455
C72 O72 H72A 109.5 . .
Rb2 O72 H72A 55.8 4_455 .
C73 O73 Rb2 125.9(3) . 4_455
C73 O73 H73A 109.5 . .
Rb2 O73 H73A 124.5 4_455 .
C61 O74 C74 120.5(4) . .
C85 O81 C81 111.8(4) . .
C85 O81 Rb1 105.8(3) . 6_465
C81 O81 Rb1 109.6(3) . 6_465
C82 O82 H82A 109.5 . .
C83 O83 H83A 109.5 . .
C71 O84 C84 117.3(4) . .
C86 O86 Rb1 127.5(3) . 6_465
C86 O86 H86A 109.5 . .
Rb1 O86 H86A 68.6 6_465 .
C91 O91 C95 114.4(4) . .
C92 O92 Rb3 113.9(3) . .
C92 O92 H92B 109.5 . .
Rb3 O92 H92B 126.5 . .
C93 O93 Rb3 116.8(3) . .
C93 O93 H93B 109.5 . .
Rb3 O93 H93B 128.5 . .
C81 O94 C94 121.2(4) . .
C96 O96 H96A 109.5 . .
C105 O101 C101 113.7(4) . .
C102 O102 H10A 109.5 . .
C103 O103 H10B 109.5 . .
C91 O104 C104 119.7(4) . .
C106 O106 H10C 109.5 . .
C115 O111 C111 109.6(4) . .
C112 O112 Rb1 95.6(3) . .
C112 O112 H11J 109.5 . .
Rb1 O112 H11J 72.2 . .
C113 O113 Rb1 115.4(3) . .
C113 O113 H11K 109.5 . .
Rb1 O113 H11K 135.0 . .
C101 O114 C114 117.9(4) . .
C116 O116 H11A 109.5 . .
O54 C1 O1 110.0(4) . .
O54 C1 C2 107.2(4) . .
O1 C1 C2 110.2(4) . .
O54 C1 H1A 109.8 . .
O1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
O2 C2 C3 112.4(4) . .
O2 C2 C1 111.6(4) . .
C3 C2 C1 111.7(4) . .
O2 C2 H2A 106.9 . .
C3 C2 H2A 106.9 . .
C1 C2 H2A 106.9 . .
O3 C3 C2 110.0(4) . .
O3 C3 C4 109.7(4) . .
C2 C3 C4 115.8(4) . .
O3 C3 H3A 106.9 . .
C2 C3 H3A 106.9 . .
C4 C3 H3A 106.9 . .
O4 C4 C3 106.3(4) . .
O4 C4 C5 107.9(4) . .
C3 C4 C5 111.6(4) . .
O4 C4 H4A 110.3 . .
C3 C4 H4A 110.3 . .
C5 C4 H4A 110.3 . .
O1 C5 C4 109.2(4) . .
O1 C5 C6 104.5(4) . .
C4 C5 C6 113.5(4) . .
O1 C5 H5A 109.8 . .
C4 C5 H5A 109.8 . .
C6 C5 H5A 109.8 . .
O6 C6 C5 112.9(5) . .
O6 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
O6 C6 H6C 109.0 . .
C5 C6 H6C 109.0 . .
H6B C6 H6C 107.8 . .
O4 C11 O11 110.6(3) . .
O4 C11 C12 108.5(4) . .
O11 C11 C12 111.2(4) . .
O4 C11 H11B 108.9 . .
O11 C11 H11B 108.9 . .
C12 C11 H11B 108.9 . .
O12 C12 C13 115.8(4) . .
O12 C12 C11 111.1(4) . .
C13 C12 C11 107.5(4) . .
O12 C12 H12D 107.4 . .
C13 C12 H12D 107.4 . .
C11 C12 H12D 107.4 . .
O13 C13 C12 110.6(4) . .
O13 C13 C14 109.6(4) . .
C12 C13 C14 114.4(4) . .
O13 C13 H13B 107.3 . .
C12 C13 H13B 107.3 . .
C14 C13 H13B 107.3 . .
O14 C14 C15 109.2(4) . .
O14 C14 C13 106.1(4) . .
C15 C14 C13 108.9(4) . .
O14 C14 H14A 110.8 . .
C15 C14 H14A 110.8 . .
C13 C14 H14A 110.8 . .
O11 C15 C14 110.0(4) . .
O11 C15 C16 104.3(4) . .
C14 C15 C16 109.1(4) . .
O11 C15 H15A 111.1 . .
C14 C15 H15A 111.1 . .
C16 C15 H15A 111.1 . .
O16 C16 C15 114.3(4) . .
O16 C16 H16B 108.7 . .
C15 C16 H16B 108.7 . .
O16 C16 H16C 108.7 . .
C15 C16 H16C 108.7 . .
H16B C16 H16C 107.6 . .
O14 C21 O21 112.9(4) . .
O14 C21 C22 105.9(4) . .
O21 C21 C22 110.0(4) . .
O14 C21 H21A 109.3 . .
O21 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
O22 C22 C23 114.5(4) . .
O22 C22 C21 107.9(4) . .
C23 C22 C21 108.9(4) . .
O22 C22 H22B 108.5 . .
C23 C22 H22B 108.5 . .
C21 C22 H22B 108.5 . .
O23 C23 C22 111.0(4) . .
O23 C23 C24 110.8(4) . .
C22 C23 C24 111.3(4) . .
O23 C23 H23B 107.8 . .
C22 C23 H23B 107.8 . .
C24 C23 H23B 107.8 . .
O24 C24 C23 109.5(4) . .
O24 C24 C25 108.6(4) . .
C23 C24 C25 110.8(4) . .
O24 C24 H24A 109.3 . .
C23 C24 H24A 109.3 . .
C25 C24 H24A 109.3 . .
O21 C25 C24 110.8(4) . .
O21 C25 C26 106.3(4) . .
C24 C25 C26 110.6(4) . .
O21 C25 H25A 109.7 . .
C24 C25 H25A 109.7 . .
C26 C25 H25A 109.7 . .
O26 C26 C25 113.4(4) . .
O26 C26 H26B 108.9 . .
C25 C26 H26B 108.9 . .
O26 C26 H26C 108.9 . .
C25 C26 H26C 108.9 . .
H26B C26 H26C 107.7 . .
O24 C31 O31 112.5(4) . .
O24 C31 C32 109.1(4) . .
O31 C31 C32 109.1(4) . .
O24 C31 H31A 108.7 . .
O31 C31 H31A 108.7 . .
C32 C31 H31A 108.7 . .
O32 C32 C31 112.4(4) . .
O32 C32 C33 109.0(4) . .
C31 C32 C33 106.8(4) . .
O32 C32 H32B 109.5 . .
C31 C32 H32B 109.5 . .
C33 C32 H32B 109.5 . .
O33 C33 C34 111.3(5) . .
O33 C33 C32 108.1(4) . .
C34 C33 C32 110.9(5) . .
O33 C33 H33B 108.8 . .
C34 C33 H33B 108.8 . .
C32 C33 H33B 108.8 . .
O34 C34 C33 108.6(4) . .
O34 C34 C35 107.7(4) . .
C33 C34 C35 112.5(4) . .
O34 C34 H34A 109.3 . .
C33 C34 H34A 109.3 . .
C35 C34 H34A 109.3 . .
O31 C35 C36 106.5(4) . .
O31 C35 C34 110.3(4) . .
C36 C35 C34 112.4(4) . .
O31 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C34 C35 H35A 109.2 . .
O36 C36 C35 109.5(5) . .
O36 C36 H36B 109.8 . .
C35 C36 H36B 109.8 . .
O36 C36 H36C 109.8 . .
C35 C36 H36C 109.8 . .
H36B C36 H36C 108.2 . .
O34 C41 O41 110.5(4) . .
O34 C41 C42 110.5(4) . .
O41 C41 C42 110.6(4) . .
O34 C41 H41A 108.4 . .
O41 C41 H41A 108.4 . .
C42 C41 H41A 108.4 . .
O42 C42 C43 111.4(4) . .
O42 C42 C41 111.1(4) . .
C43 C42 C41 107.4(4) . .
O42 C42 Rb2 53.5(2) . 3_554
C43 C42 Rb2 94.3(3) . 3_554
C41 C42 Rb2 157.5(3) . 3_554
O42 C42 H42B 108.9 . .
C43 C42 H42B 108.9 . .
C41 C42 H42B 108.9 . .
Rb2 C42 H42B 67.7 3_554 .
O43 C43 C44 110.5(4) . .
O43 C43 C42 108.1(4) . .
C44 C43 C42 111.8(4) . .
O43 C43 H43B 108.8 . .
C44 C43 H43B 108.8 . .
C42 C43 H43B 108.8 . .
O44 C44 C43 107.2(4) . .
O44 C44 C45 108.8(4) . .
C43 C44 C45 113.8(4) . .
O44 C44 H44A 109.0 . .
C43 C44 H44A 109.0 . .
C45 C44 H44A 109.0 . .
O41 C45 C46 114.5(6) . .
O41 C45 C44 108.1(4) . .
C46 C45 C44 112.4(6) . .
O41 C45 H45A 107.2 . .
C46 C45 H45A 107.2 . .
C44 C45 H45A 107.2 . .
O46A C46 C45 112.2(12) . .
O46B C46 C45 111.5(15) . .
O46A C46 H46C 109.2 . .
C45 C46 H46C 109.2 . .
O46A C46 H46D 109.2 . .
C45 C46 H46D 109.2 . .
H46C C46 H46D 107.9 . .
O46B C46 H46E 109.6 . .
C45 C46 H46E 109.0 . .
O46B C46 H46F 109.5 . .
C45 C46 H46F 109.2 . .
H46E C46 H46F 107.8 . .
O51 C51 O44 112.3(4) . .
O51 C51 C52 109.9(4) . .
O44 C51 C52 106.4(4) . .
O51 C51 H51A 109.4 . .
O44 C51 H51A 109.4 . .
C52 C51 H51A 109.4 . .
O52 C52 C53 112.7(4) . .
O52 C52 C51 112.3(4) . .
C53 C52 C51 107.9(4) . .
O52 C52 H52B 107.9 . .
C53 C52 H52B 107.9 . .
C51 C52 H52B 107.9 . .
O53 C53 C52 107.8(4) . .
O53 C53 C54 110.7(4) . .
C52 C53 C54 113.4(4) . .
O53 C53 H53B 108.3 . .
C52 C53 H53B 108.3 . .
C54 C53 H53B 108.3 . .
O54 C54 C53 105.0(4) . .
O54 C54 C55 111.7(4) . .
C53 C54 C55 112.0(4) . .
O54 C54 H54A 109.3 . .
C53 C54 H54A 109.3 . .
C55 C54 H54A 109.3 . .
O51 C55 C56 109.9(4) . .
O51 C55 C54 110.6(4) . .
C56 C55 C54 113.3(5) . .
O51 C55 H55A 107.6 . .
C56 C55 H55A 107.6 . .
C54 C55 H55A 107.6 . .
O56 C56 C55 106.5(5) . .
O56 C56 H56A 110.4 . .
C55 C56 H56A 110.4 . .
O56 C56 H56B 110.4 . .
C55 C56 H56B 110.4 . .
H56A C56 H56B 108.6 . .
O74 C61 O61 108.1(4) . .
O74 C61 C62 110.5(4) . .
O61 C61 C62 109.8(4) . .
O74 C61 H61A 109.5 . .
O61 C61 H61A 109.5 . .
C62 C61 H61A 109.5 . .
O62 C62 C61 109.3(4) . .
O62 C62 C63 109.6(4) . .
C61 C62 C63 107.6(4) . .
O62 C62 H62B 110.1 . .
C61 C62 H62B 110.1 . .
C63 C62 H62B 110.1 . .
O63 C63 C64 108.1(4) . .
O63 C63 C62 108.4(4) . .
C64 C63 C62 112.9(4) . .
O63 C63 H63B 109.1 . .
C64 C63 H63B 109.1 . .
C62 C63 H63B 109.1 . .
O64 C64 C63 105.8(4) . .
O64 C64 C65 106.0(4) . .
C63 C64 C65 111.8(4) . .
O64 C64 H64A 111.0 . .
C63 C64 H64A 111.0 . .
C65 C64 H64A 111.0 . .
O61 C65 C66 107.1(4) . .
O61 C65 C64 108.7(4) . .
C66 C65 C64 112.9(4) . .
O61 C65 H65A 109.3 . .
C66 C65 H65A 109.3 . .
C64 C65 H65A 109.3 . .
O66 C66 C65 112.7(4) . .
O66 C66 H66A 109.1 . .
C65 C66 H66A 109.1 . .
O66 C66 H66B 109.1 . .
C65 C66 H66B 109.1 . .
H66A C66 H66B 107.8 . .
O84 C71 O71 109.9(4) . .
O84 C71 C72 110.3(4) . .
O71 C71 C72 109.5(4) . .
O84 C71 H71A 109.1 . .
O71 C71 H71A 109.1 . .
C72 C71 H71A 109.1 . .
O72 C72 C73 109.6(4) . .
O72 C72 C71 110.9(4) . .
C73 C72 C71 112.7(4) . .
O72 C72 H72B 107.8 . .
C73 C72 H72B 107.8 . .
C71 C72 H72B 107.8 . .
O73 C73 C72 109.6(4) . .
O73 C73 C74 111.0(4) . .
C72 C73 C74 110.5(5) . .
O73 C73 H73B 108.5 . .
C72 C73 H73B 108.5 . .
C74 C73 H73B 108.5 . .
O74 C74 C75 109.4(4) . .
O74 C74 C73 105.1(4) . .
C75 C74 C73 112.1(4) . .
O74 C74 H74A 110.1 . .
C75 C74 H74A 110.1 . .
C73 C74 H74A 110.1 . .
O71 C75 C74 111.5(4) . .
O71 C75 C76 106.1(4) . .
C74 C75 C76 112.6(5) . .
O71 C75 H75A 108.9 . .
C74 C75 H75A 108.9 . .
C76 C75 H75A 108.9 . .
O76B C76 C75 113.6(11) . .
O76A C76 C75 109.6(14) . .
O76A C76 H76C 109.8 . .
C75 C76 H76C 109.8 . .
O76A C76 H76D 109.7 . .
C75 C76 H76D 109.8 . .
H76C C76 H76D 108.2 . .
O76B C76 H76E 108.9 . .
C75 C76 H76E 108.9 . .
C75 C76 H76F 108.9 . .
H76E C76 H76F 107.7 . .
O94 C81 O81 111.8(4) . .
O94 C81 C82 109.4(4) . .
O81 C81 C82 108.3(4) . .
O94 C81 H81A 109.1 . .
O81 C81 H81A 109.1 . .
C82 C81 H81A 109.1 . .
O82 C82 C81 112.7(4) . .
O82 C82 C83 111.5(4) . .
C81 C82 C83 108.0(4) . .
O82 C82 H82B 108.2 . .
C81 C82 H82B 108.2 . .
C83 C82 H82B 108.2 . .
O83 C83 C84 113.9(4) . .
O83 C83 C82 111.1(4) . .
C84 C83 C82 108.3(4) . .
O83 C83 H83B 107.8 . .
C84 C83 H83B 107.8 . .
C82 C83 H83B 107.8 . .
O84 C84 C85 108.7(4) . .
O84 C84 C83 106.9(4) . .
C85 C84 C83 114.5(4) . .
O84 C84 H84A 108.9 . .
C85 C84 H84A 108.9 . .
C83 C84 H84A 108.9 . .
O81 C85 C84 110.0(5) . .
O81 C85 C86 106.6(5) . .
C84 C85 C86 110.5(5) . .
O81 C85 H85A 109.9 . .
C84 C85 H85A 109.9 . .
C86 C85 H85A 109.9 . .
O86 C86 C85 112.4(5) . .
O86 C86 H86B 109.1 . .
C85 C86 H86B 109.1 . .
O86 C86 H86C 109.1 . .
C85 C86 H86C 109.1 . .
H86B C86 H86C 107.9 . .
O91 C91 O104 111.8(4) . .
O91 C91 C92 109.4(4) . .
O104 C91 C92 106.6(4) . .
O91 C91 H91A 109.7 . .
O104 C91 H91A 109.7 . .
C92 C91 H91A 109.7 . .
O92 C92 C93 114.2(5) . .
O92 C92 C91 108.1(4) . .
C93 C92 C91 109.6(4) . .
O92 C92 H92A 108.3 . .
C93 C92 H92A 108.3 . .
C91 C92 H92A 108.3 . .
O93 C93 C92 106.2(5) . .
O93 C93 C94 113.5(4) . .
C92 C93 C94 113.6(5) . .
O93 C93 H93A 107.8 . .
C92 C93 H93A 107.8 . .
C94 C93 H93A 107.8 . .
O94 C94 C93 108.1(4) . .
O94 C94 C95 108.4(4) . .
C93 C94 C95 112.3(4) . .
O94 C94 H94A 109.3 . .
C93 C94 H94A 109.3 . .
C95 C94 H94A 109.3 . .
O91 C95 C96 108.9(4) . .
O91 C95 C94 110.5(4) . .
C96 C95 C94 113.4(4) . .
O91 C95 H95A 108.0 . .
C96 C95 H95A 108.0 . .
C94 C95 H95A 108.0 . .
O96 C96 C95 113.1(4) . .
O96 C96 H96B 109.0 . .
C95 C96 H96B 109.0 . .
O96 C96 H96C 109.0 . .
C95 C96 H96C 109.0 . .
H96B C96 H96C 107.8 . .
O114 C101 O101 110.2(4) . .
O114 C101 C102 110.6(4) . .
O101 C101 C102 112.1(4) . .
O114 C101 H10D 107.9 . .
O101 C101 H10D 107.9 . .
C102 C101 H10D 107.9 . .
O102 C102 C103 114.6(4) . .
O102 C102 C101 111.6(4) . .
C103 C102 C101 108.2(4) . .
O102 C102 H10E 107.4 . .
C103 C102 H10E 107.4 . .
C101 C102 H10E 107.4 . .
O103 C103 C102 113.2(5) . .
O103 C103 C104 107.7(5) . .
C102 C103 C104 110.1(4) . .
O103 C103 H10F 108.6 . .
C102 C103 H10F 108.6 . .
C104 C103 H10F 108.6 . .
O104 C104 C103 107.5(4) . .
O104 C104 C105 107.9(4) . .
C103 C104 C105 113.2(4) . .
O104 C104 H10G 109.4 . .
C103 C104 H10G 109.4 . .
C105 C104 H10G 109.4 . .
O101 C105 C106 105.8(4) . .
O101 C105 C104 113.0(4) . .
C106 C105 C104 113.1(5) . .
O101 C105 H10H 108.3 . .
C106 C105 H10H 108.3 . .
C104 C105 H10H 108.3 . .
O106 C106 C105 111.3(5) . .
O106 C106 H10I 109.4 . .
C105 C106 H10I 109.4 . .
O106 C106 H10J 109.4 . .
C105 C106 H10J 109.4 . .
H10I C106 H10J 108.0 . .
O64 C111 O111 110.3(4) . .
O64 C111 C112 109.8(4) . .
O111 C111 C112 113.1(4) . .
O64 C111 H11C 107.8 . .
O111 C111 H11C 107.8 . .
C112 C111 H11C 107.8 . .
O112 C112 C111 112.9(4) . .
O112 C112 C113 109.9(4) . .
C111 C112 C113 108.9(4) . .
O112 C112 H11I 108.3 . .
C111 C112 H11I 108.3 . .
C113 C112 H11I 108.3 . .
O113 C113 C112 109.6(4) . .
O113 C113 C114 111.2(4) . .
C112 C113 C114 112.4(4) . .
O113 C113 H11D 107.8 . .
C112 C113 H11D 107.8 . .
C114 C113 H11D 107.8 . .
O114 C114 C115 108.6(4) . .
O114 C114 C113 108.6(4) . .
C115 C114 C113 112.8(4) . .
O114 C114 H11E 108.9 . .
C115 C114 H11E 108.9 . .
C113 C114 H11E 108.9 . .
O111 C115 C114 112.3(4) . .
O111 C115 C116 103.8(4) . .
C114 C115 C116 113.5(4) . .
O111 C115 H11F 109.0 . .
C114 C115 H11F 109.0 . .
C116 C115 H11F 109.0 . .
O116 C116 C115 112.0(5) . .
O116 C116 H11G 109.2 . .
C115 C116 H11G 109.2 . .
O116 C116 H11H 109.2 . .
C115 C116 H11H 109.2 . .
H11G C116 H11H 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O3 2.891(4) .
Rb1 O113 3.015(4) .
Rb1 O112 3.028(4) .
Rb1 O86 3.032(4) 6_565
Rb1 O31 3.042(4) 5_554
Rb1 O36 3.048(5) 5_554
Rb1 O121 3.219(8) .
Rb1 O2 3.242(4) .
Rb1 O122 3.419(7) .
Rb1 O81 3.446(4) 6_565
Rb2 O42 2.878(4) 4_455
Rb2 O61 2.978(3) .
Rb2 O66 2.993(4) .
Rb2 O56 3.010(4) .
Rb2 O43 3.072(4) 4_455
Rb2 O73 3.090(4) 3_554
Rb2 O51 3.091(4) .
Rb2 O72 3.439(4) 3_554
Rb3 O92 2.863(5) .
Rb3 O92 2.863(5) 8_665
Rb3 O93 2.914(5) 8_665
Rb3 O93 2.914(5) .
O46A C46 1.449(9) .
O46A H46A 0.9800 .
O46B C46 1.452(10) .
O46B H46B 0.9800 .
O76A C76 1.454(10) .
O76A H76A 0.9800 .
O76B C76 1.421(9) .
O76B H76B 0.9800 .
O1 C1 1.408(6) .
O1 C5 1.468(6) .
O2 C2 1.398(6) .
O2 H2B 0.9800 .
O3 C3 1.418(6) .
O3 H3B 0.9800 .
O4 C11 1.375(5) .
O4 C4 1.442(6) .
O6 C6 1.363(8) .
O6 H6A 0.9800 .
O11 C15 1.434(6) .
O11 C11 1.439(5) .
O12 C12 1.364(6) .
O12 H12A 0.9800 .
O13 C13 1.431(7) .
O13 H13A 0.9800 .
O14 C21 1.379(5) .
O14 C14 1.438(5) .
O16 C16 1.417(7) .
O16 H16A 0.9800 .
O21 C21 1.406(6) .
O21 C25 1.449(6) .
O22 C22 1.431(7) .
O22 H22A 0.9800 .
O23 C23 1.422(6) .
O23 H23A 0.9800 .
O24 C31 1.385(6) .
O24 C24 1.406(6) .
O26 C26 1.429(7) .
O26 H26A 0.9800 .
O31 C31 1.408(6) .
O31 C35 1.410(6) .
O31 Rb1 3.042(4) 5_544
O32 C32 1.409(6) .
O32 H32A 0.9800 .
O33 C33 1.415(7) .
O33 H33A 0.9800 .
O34 C41 1.390(6) .
O34 C34 1.421(6) .
O36 C36 1.412(7) .
O36 Rb1 3.048(5) 5_544
O36 H36A 0.9800 .
O41 C45 1.441(6) .
O41 C41 1.448(6) .
O42 C42 1.365(6) .
O42 Rb2 2.878(4) 3_554
O42 H42A 0.9800 .
O43 C43 1.444(6) .
O43 Rb2 3.072(4) 3_554
O43 H43A 0.9800 .
O44 C51 1.412(5) .
O44 C44 1.417(6) .
O51 C51 1.397(6) .
O51 C55 1.407(6) .
O52 C52 1.410(6) .
O52 H52A 0.9800 .
O53 C53 1.425(6) .
O53 H53A 0.9800 .
O54 C1 1.390(6) .
O54 C54 1.427(6) .
O56 C56 1.407(7) .
O56 H56C 0.9800 .
O61 C61 1.445(6) .
O61 C65 1.450(6) .
O62 C62 1.450(6) .
O62 H62A 0.9800 .
O63 C63 1.465(6) .
O63 H63A 0.9800 .
O64 C111 1.395(6) .
O64 C64 1.454(6) .
O66 C66 1.392(6) .
O66 H66C 0.9800 .
O71 C75 1.444(6) .
O71 C71 1.451(6) .
O72 C72 1.414(6) .
O72 Rb2 3.439(4) 4_455
O72 H72A 0.9800 .
O73 C73 1.404(7) .
O73 Rb2 3.090(4) 4_455
O73 H73A 0.9800 .
O74 C61 1.422(6) .
O74 C74 1.432(6) .
O81 C85 1.417(7) .
O81 C81 1.422(6) .
O81 Rb1 3.446(4) 6_465
O82 C82 1.436(6) .
O82 H82A 0.9800 .
O83 C83 1.392(6) .
O83 H83A 0.9800 .
O84 C71 1.406(5) .
O84 C84 1.455(5) .
O86 C86 1.407(7) .
O86 Rb1 3.032(4) 6_465
O86 H86A 0.9800 .
O91 C91 1.379(6) .
O91 C95 1.434(6) .
O92 C92 1.384(7) .
O92 H92B 0.9800 .
O93 C93 1.400(7) .
O93 H93B 0.9800 .
O94 C81 1.374(6) .
O94 C94 1.396(6) .
O96 C96 1.470(6) .
O96 H96A 0.9800 .
O101 C105 1.420(6) .
O101 C101 1.430(6) .
O102 C102 1.396(7) .
O102 H10A 0.9800 .
O103 C103 1.385(7) .
O103 H10B 0.9800 .
O104 C91 1.417(6) .
O104 C104 1.432(6) .
O106 C106 1.455(8) .
O106 H10C 0.9800 .
O111 C115 1.440(6) .
O111 C111 1.466(6) .
O112 C112 1.355(6) .
O112 H11J 0.9800 .
O113 C113 1.373(6) .
O113 H11K 0.9800 .
O114 C101 1.405(6) .
O114 C114 1.418(6) .
O116 C116 1.412(9) .
O116 H11A 0.9800 .
C1 C2 1.549(7) .
C1 H1A 1.0000 .
C2 C3 1.467(7) .
C2 H2A 1.0000 .
C3 C4 1.528(7) .
C3 H3A 1.0000 .
C4 C5 1.536(7) .
C4 H4A 1.0000 .
C5 C6 1.552(7) .
C5 H5A 1.0000 .
C6 H6B 0.9900 .
C6 H6C 0.9900 .
C11 C12 1.558(7) .
C11 H11B 1.0000 .
C12 C13 1.497(7) .
C12 H12D 1.0000 .
C13 C14 1.554(7) .
C13 H13B 1.0000 .
C14 C15 1.518(7) .
C14 H14A 1.0000 .
C15 C16 1.568(8) .
C15 H15A 1.0000 .
C16 H16B 0.9900 .
C16 H16C 0.9900 .
C21 C22 1.541(7) .
C21 H21A 1.0000 .
C22 C23 1.475(7) .
C22 H22B 1.0000 .
C23 C24 1.491(7) .
C23 H23B 1.0000 .
C24 C25 1.519(7) .
C24 H24A 1.0000 .
C25 C26 1.526(7) .
C25 H25A 1.0000 .
C26 H26B 0.9900 .
C26 H26C 0.9900 .
C31 C32 1.525(7) .
C31 H31A 1.0000 .
C32 C33 1.565(8) .
C32 H32B 1.0000 .
C33 C34 1.495(8) .
C33 H33B 1.0000 .
C34 C35 1.557(8) .
C34 H34A 1.0000 .
C35 C36 1.539(7) .
C35 H35A 1.0000 .
C36 H36B 0.9900 .
C36 H36C 0.9900 .
C41 C42 1.535(7) .
C41 H41A 1.0000 .
C42 C43 1.513(6) .
C42 H42B 1.0000 .
C43 C44 1.489(7) .
C43 H43B 1.0000 .
C44 C45 1.571(8) .
C44 H44A 1.0000 .
C45 C46 1.484(10) .
C45 H45A 1.0000 .
C46 H46C 0.9900 .
C46 H46D 0.9900 .
C46 H46E 0.9899 .
C46 H46F 0.9899 .
C51 C52 1.584(7) .
C51 H51A 1.0000 .
C52 C53 1.534(7) .
C52 H52B 1.0000 .
C53 C54 1.550(7) .
C53 H53B 1.0000 .
C54 C55 1.553(8) .
C54 H54A 1.0000 .
C55 C56 1.495(8) .
C55 H55A 1.0000 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C61 C62 1.492(7) .
C61 H61A 1.0000 .
C62 C63 1.512(7) .
C62 H62B 1.0000 .
C63 C64 1.507(7) .
C63 H63B 1.0000 .
C64 C65 1.539(7) .
C64 H64A 1.0000 .
C65 C66 1.523(7) .
C65 H65A 1.0000 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C71 C72 1.504(7) .
C71 H71A 1.0000 .
C72 C73 1.493(7) .
C72 H72B 1.0000 .
C73 C74 1.556(8) .
C73 H73B 1.0000 .
C74 C75 1.453(8) .
C74 H74A 1.0000 .
C75 C76 1.533(8) .
C75 H75A 1.0000 .
C76 H76C 0.9900 .
C76 H76D 0.9900 .
C76 H76E 0.9900 .
C76 H76F 0.9900 .
C81 C82 1.525(7) .
C81 H81A 1.0000 .
C82 C83 1.548(6) .
C82 H82B 1.0000 .
C83 C84 1.518(7) .
C83 H83B 1.0000 .
C84 C85 1.472(8) .
C84 H84A 1.0000 .
C85 C86 1.541(8) .
C85 H85A 1.0000 .
C86 H86B 0.9900 .
C86 H86C 0.9900 .
C91 C92 1.577(8) .
C91 H91A 1.0000 .
C92 C93 1.496(7) .
C92 H92A 1.0000 .
C93 C94 1.510(7) .
C93 H93A 1.0000 .
C94 C95 1.559(7) .
C94 H94A 1.0000 .
C95 C96 1.494(7) .
C95 H95A 1.0000 .
C96 H96B 0.9900 .
C96 H96C 0.9900 .
C101 C102 1.549(7) .
C101 H10D 1.0000 .
C102 C103 1.510(7) .
C102 H10E 1.0000 .
C103 C104 1.545(8) .
C103 H10F 1.0000 .
C104 C105 1.571(8) .
C104 H10G 1.0000 .
C105 C106 1.519(8) .
C105 H10H 1.0000 .
C106 H10I 0.9900 .
C106 H10J 0.9900 .
C111 C112 1.527(7) .
C111 H11C 1.0000 .
C112 C113 1.536(7) .
C112 H11I 1.0000 .
C113 C114 1.551(7) .
C113 H11D 1.0000 .
C114 C115 1.524(7) .
C114 H11E 1.0000 .
C115 C116 1.525(8) .
C115 H11F 1.0000 .
C116 H11G 0.9900 .
C116 H11H 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.259 0.008 0.002 13002 5456 ' '
2 0.879 0.002 0.073 7 1 ' '
3 0.994 0.006 0.250 22 7 ' '
4 0.121 -0.002 0.573 6 1 ' '
5 0.006 -0.006 0.750 22 7 ' '
6 -0.002 0.121 0.427 6 1 ' '
7 0.498 0.379 0.823 6 1 ' '
8 0.494 0.494 0.000 22 7 ' '
9 0.506 0.506 0.500 22 7 ' '
10 0.379 0.498 0.177 6 1 ' '
11 0.621 0.502 0.677 6 1 ' '
12 0.502 0.621 0.323 7 1 ' '
13 0.002 0.879 0.927 6 1 ' '
