#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:44:30 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171231 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036251.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_7036251
loop_
_publ_author_name
'Champion, Martin J. D.'
'Levason, William'
'Pugh, David'
'Reid, Gillian'
_publ_section_title
;
 Neutral thioether and selenoether macrocyclic coordination to Group 1
 cations (Li-Cs) - synthesis, spectroscopic and structural properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18748
_journal_page_last               18759
_journal_paper_doi               10.1039/c5dt02583d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C44 H36 B F24 O4 Rb S2'
_chemical_formula_sum            'C44 H36 B F24 O4 Rb S2'
_chemical_formula_weight         1245.13
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                97.029(4)
_cell_angle_beta                 105.185(5)
_cell_angle_gamma                90.376(3)
_cell_formula_units_Z            4
_cell_length_a                   13.923(3)
_cell_length_b                   16.765(3)
_cell_length_c                   22.402(5)
_cell_measurement_reflns_used    8625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     5004.5(18)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58188
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.954
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1576
_refine_ls_number_reflns         17632
_refine_ls_number_restraints     2016
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12572
_reflns_number_total             17632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02583d1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7036247--7036257.cif.'
_cod_original_cell_volume        5004.6(16)
_cod_database_code               7036251
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.942
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8008(2) 0.3623(2) 0.25077(17) 0.0245(8) Uani 1 1 d . U . . .
C2 C 0.8383(3) 0.4403(2) 0.27703(18) 0.0300(9) Uani 1 1 d . U . . .
H2 H 0.8076 0.4698 0.3055 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9189(3) 0.4761(2) 0.26288(19) 0.0339(9) Uani 1 1 d . U . . .
C4 C 0.9662(3) 0.4346(2) 0.22191(19) 0.0360(9) Uani 1 1 d . U . . .
H4 H 1.0207 0.4591 0.2118 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9325(3) 0.3570(2) 0.19608(18) 0.0290(8) Uani 1 1 d . U . . .
C6 C 0.8509(2) 0.3217(2) 0.21038(17) 0.0268(8) Uani 1 1 d . U . . .
H6 H 0.8289 0.2684 0.1919 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9526(3) 0.5611(3) 0.2896(2) 0.0527(12) Uani 1 1 d D U . . .
C8 C 0.9840(3) 0.3102(3) 0.1525(2) 0.0368(10) Uani 1 1 d . U . . .
C9 C 0.6993(3) 0.3483(2) 0.33729(17) 0.0258(8) Uani 1 1 d . U . . .
C10 C 0.6114(3) 0.3648(2) 0.35583(17) 0.0261(8) Uani 1 1 d . U . . .
H10 H 0.5504 0.3649 0.3245 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6102(3) 0.3810(2) 0.41773(17) 0.0280(8) Uani 1 1 d . U . . .
C12 C 0.6965(3) 0.3828(2) 0.46529(18) 0.0291(8) Uani 1 1 d . U . . .
H12 H 0.6957 0.3943 0.5077 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7850(3) 0.3672(2) 0.44894(17) 0.0289(8) Uani 1 1 d . U . . .
C14 C 0.7866(3) 0.3503(2) 0.38671(17) 0.0269(8) Uani 1 1 d . U . . .
H14 H 0.8483 0.3399 0.3773 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5121(3) 0.3989(3) 0.43196(18) 0.0356(9) Uani 1 1 d . U . . .
C16 C 0.8811(3) 0.3699(2) 0.49889(19) 0.0348(9) Uani 1 1 d . U . . .
C17 C 0.6918(2) 0.2275(2) 0.24456(17) 0.0243(8) Uani 1 1 d . U . . .
C18 C 0.7299(2) 0.1743(2) 0.28787(17) 0.0264(8) Uani 1 1 d . U . . .
H18 H 0.7566 0.1953 0.3304 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7297(3) 0.0912(2) 0.27046(17) 0.0288(8) Uani 1 1 d . U . . .
C20 C 0.6893(3) 0.0578(2) 0.20877(18) 0.0296(8) Uani 1 1 d . U . . .
H20 H 0.6874 0.0013 0.1971 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6518(2) 0.1093(2) 0.16473(17) 0.0256(8) Uani 1 1 d . U . . .
C22 C 0.6532(2) 0.1920(2) 0.18261(17) 0.0257(8) Uani 1 1 d . U . . .
H22 H 0.6270 0.2258 0.1516 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7740(3) 0.0362(2) 0.31749(19) 0.0387(10) Uani 1 1 d D U . . .
C24 C 0.6082(3) 0.0760(2) 0.09810(19) 0.0367(10) Uani 1 1 d . U . . .
C25 C 0.6005(3) 0.3676(2) 0.22278(16) 0.0247(8) Uani 1 1 d . U . . .
C26 C 0.5050(3) 0.3303(2) 0.20891(16) 0.0279(8) Uani 1 1 d . U . . .
H26 H 0.4995 0.2764 0.2170 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4186(3) 0.3689(2) 0.18383(17) 0.0302(9) Uani 1 1 d . U . . .
C28 C 0.4229(3) 0.4476(2) 0.16991(17) 0.0318(9) Uani 1 1 d . U . . .
H28 H 0.3640 0.4743 0.1527 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5163(3) 0.4856(2) 0.18209(17) 0.0305(8) Uani 1 1 d . U . . .
C30 C 0.6020(3) 0.4466(2) 0.20739(16) 0.0278(8) Uani 1 1 d . U . . .
H30 H 0.6646 0.4743 0.2147 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3198(3) 0.3270(3) 0.1761(2) 0.0386(10) Uani 1 1 d . U . . .
C32 C 0.5204(3) 0.5716(3) 0.1705(2) 0.0401(10) Uani 1 1 d D U . . .
C33 C 0.1887(2) -0.2714(2) 0.25064(17) 0.0239(8) Uani 1 1 d . U . . .
C34 C 0.2379(3) -0.3250(2) 0.29049(18) 0.0292(8) Uani 1 1 d . U . . .
H34 H 0.2669 -0.3055 0.3331 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2458(3) -0.4058(2) 0.26991(18) 0.0309(9) Uani 1 1 d . U . . .
C36 C 0.2040(2) -0.4372(2) 0.20854(17) 0.0276(8) Uani 1 1 d . U . . .
H36 H 0.2090 -0.4925 0.1947 0.033 Uiso 1 1 calc R U . . .
C37 C 0.1544(2) -0.3860(2) 0.16750(17) 0.0264(8) Uani 1 1 d . U . . .
C38 C 0.1476(2) -0.3045(2) 0.18868(17) 0.0267(8) Uani 1 1 d . U . . .
H38 H 0.1136 -0.2705 0.1598 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3029(3) -0.4592(3) 0.3143(2) 0.0414(10) Uani 1 1 d . U . . .
C40 C 0.1081(3) -0.4168(2) 0.10048(19) 0.0360(9) Uani 1 1 d . U . . .
C41 C 0.0794(3) -0.1390(2) 0.23356(16) 0.0254(8) Uani 1 1 d . U . . .
C42 C -0.0107(2) -0.1839(2) 0.22145(17) 0.0275(8) Uani 1 1 d . U . . .
H42 H -0.0092 -0.2361 0.2339 0.033 Uiso 1 1 calc R U . . .
C43 C -0.1022(3) -0.1549(2) 0.19196(17) 0.0300(9) Uani 1 1 d . U . . .
C44 C -0.1080(3) -0.0795(2) 0.17283(17) 0.0342(9) Uani 1 1 d . U . . .
H44 H -0.1703 -0.0595 0.1529 0.041 Uiso 1 1 calc R U . . .
C45 C -0.0196(3) -0.0335(2) 0.18367(17) 0.0317(9) Uani 1 1 d . U . . .
C46 C 0.0713(3) -0.0634(2) 0.21304(17) 0.0301(8) Uani 1 1 d . U . . .
H46 H 0.1302 -0.0309 0.2194 0.036 Uiso 1 1 calc R U . . .
C47 C -0.1946(3) -0.2066(3) 0.1830(2) 0.0415(10) Uani 1 1 d . U . . .
C48 C -0.0251(3) 0.0494(3) 0.1655(2) 0.0454(10) Uani 1 1 d D U . . .
C49 C 0.2808(2) -0.1263(2) 0.26457(16) 0.0255(8) Uani 1 1 d . U . . .
C50 C 0.3075(3) -0.0458(2) 0.29098(17) 0.0268(8) Uani 1 1 d . U . . .
H50 H 0.2720 -0.0202 0.3184 0.032 Uiso 1 1 calc R U . . .
C51 C 0.3839(3) -0.0023(2) 0.27838(17) 0.0287(8) Uani 1 1 d . U . . .
C52 C 0.4399(3) -0.0382(2) 0.23991(17) 0.0289(8) Uani 1 1 d . U . . .
H52 H 0.4924 -0.0088 0.2315 0.035 Uiso 1 1 calc R U . . .
C53 C 0.4171(2) -0.1174(2) 0.21438(17) 0.0265(8) Uani 1 1 d . U . . .
C54 C 0.3392(2) -0.1607(2) 0.22618(17) 0.0267(8) Uani 1 1 d . U . . .
H54 H 0.3253 -0.2150 0.2077 0.032 Uiso 1 1 calc R U . . .
C55 C 0.4045(3) 0.0853(2) 0.3037(2) 0.0378(10) Uani 1 1 d . U . . .
C56 C 0.4809(3) -0.1593(3) 0.17657(19) 0.0354(9) Uani 1 1 d . U . . .
C57 C 0.1846(2) -0.1634(2) 0.34872(17) 0.0245(8) Uani 1 1 d . U . . .
C58 C 0.2716(3) -0.1662(2) 0.39694(17) 0.0279(8) Uani 1 1 d . U . . .
H58 H 0.3338 -0.1680 0.3869 0.034 Uiso 1 1 calc R U . . .
C59 C 0.2710(3) -0.1666(2) 0.45916(17) 0.0272(8) Uani 1 1 d . U . . .
C60 C 0.1818(3) -0.1614(2) 0.47650(17) 0.0286(8) Uani 1 1 d . U . . .
H60 H 0.1808 -0.1615 0.5187 0.034 Uiso 1 1 calc R U . . .
C61 C 0.0948(3) -0.1562(2) 0.43041(18) 0.0282(8) Uani 1 1 d . U . . .
C62 C 0.0956(3) -0.1570(2) 0.36806(17) 0.0273(8) Uani 1 1 d . U . . .
H62 H 0.0344 -0.1531 0.3376 0.033 Uiso 1 1 calc R U . . .
C63 C 0.3660(3) -0.1760(2) 0.50733(18) 0.0333(9) Uani 1 1 d . U . . .
C64 C -0.0038(3) -0.1478(3) 0.44601(19) 0.0363(9) Uani 1 1 d . U . . .
C65 C 0.1779(3) 0.3810(3) 0.5274(2) 0.0435(10) Uani 1 1 d . U . . .
H65A H 0.1214 0.4144 0.5323 0.052 Uiso 1 1 calc R U . . .
H65B H 0.1521 0.3248 0.5132 0.052 Uiso 1 1 calc R U . . .
C66 C 0.2545(3) 0.3850(3) 0.5890(2) 0.0487(12) Uani 1 1 d . U . . .
H66A H 0.2827 0.4406 0.6024 0.058 Uiso 1 1 calc R U . . .
H66B H 0.2233 0.3693 0.6210 0.058 Uiso 1 1 calc R U . . .
C67 C 0.3992(3) 0.3234(3) 0.64118(19) 0.0461(11) Uani 1 1 d . U . . .
H67A H 0.3662 0.2928 0.6659 0.055 Uiso 1 1 calc R U . . .
H67B H 0.4208 0.3771 0.6649 0.055 Uiso 1 1 calc R U . . .
C68 C 0.4884(3) 0.2793(3) 0.62960(19) 0.0430(11) Uani 1 1 d . U . . .
H68A H 0.5256 0.3142 0.6101 0.052 Uiso 1 1 calc R U . . .
H68B H 0.5330 0.2698 0.6702 0.052 Uiso 1 1 calc R U . . .
C69 C 0.4250(3) 0.1423(3) 0.6180(2) 0.0460(11) Uani 1 1 d . U . . .
H69A H 0.3555 0.1534 0.6187 0.055 Uiso 1 1 calc R U . . .
H69B H 0.4652 0.1411 0.6614 0.055 Uiso 1 1 calc R U . . .
C70 C 0.4281(3) 0.0621(3) 0.5794(2) 0.0464(11) Uani 1 1 d . U . . .
H70A H 0.4015 0.0196 0.5984 0.056 Uiso 1 1 calc R U . . .
H70B H 0.4984 0.0508 0.5813 0.056 Uiso 1 1 calc R U . . .
C71 C 0.2312(3) 0.0564(3) 0.50490(19) 0.0408(10) Uani 1 1 d . U . . .
H71A H 0.2178 0.0093 0.5245 0.049 Uiso 1 1 calc R U . . .
H71B H 0.2211 0.1058 0.5313 0.049 Uiso 1 1 calc R U . . .
C72 C 0.1613(3) 0.0531(2) 0.4402(2) 0.0391(10) Uani 1 1 d . U . . .
H72A H 0.1743 0.0053 0.4133 0.047 Uiso 1 1 calc R U . . .
H72B H 0.0915 0.0485 0.4425 0.047 Uiso 1 1 calc R U . . .
C73A C 0.1052(13) 0.1354(15) 0.3566(10) 0.041(4) Uani 0.558(10) 1 d . U P A 1
H73A H 0.0404 0.1477 0.3653 0.050 Uiso 0.558(10) 1 calc R U P A 1
H73B H 0.0957 0.0842 0.3281 0.050 Uiso 0.558(10) 1 calc R U P A 1
C74A C 0.1333(12) 0.2000(8) 0.3241(8) 0.050(3) Uani 0.558(10) 1 d D U P A 1
H74A H 0.1875 0.1812 0.3054 0.060 Uiso 0.558(10) 1 calc R U P A 1
H74B H 0.0753 0.2095 0.2896 0.060 Uiso 0.558(10) 1 calc R U P A 1
C75A C 0.0834(6) 0.3132(6) 0.3793(4) 0.040(2) Uani 0.558(10) 1 d . U P A 1
H75A H 0.0648 0.2867 0.4121 0.048 Uiso 0.558(10) 1 calc R U P A 1
H75B H 0.0250 0.3096 0.3426 0.048 Uiso 0.558(10) 1 calc R U P A 1
C76A C 0.1138(14) 0.4006(10) 0.4033(9) 0.038(3) Uani 0.558(10) 1 d . U P A 1
H76A H 0.0586 0.4266 0.4176 0.045 Uiso 0.558(10) 1 calc R U P A 1
H76B H 0.1233 0.4278 0.3684 0.045 Uiso 0.558(10) 1 calc R U P A 1
C73B C 0.0900(15) 0.1287(18) 0.3643(12) 0.036(4) Uani 0.442(10) 1 d D U P A 2
H73C H 0.0299 0.1368 0.3797 0.043 Uiso 0.442(10) 1 calc R U P A 2
H73D H 0.0794 0.0795 0.3337 0.043 Uiso 0.442(10) 1 calc R U P A 2
C74B C 0.1149(19) 0.2020(12) 0.3359(10) 0.068(4) Uani 0.442(10) 1 d D U P A 2
H74C H 0.1761 0.1931 0.3218 0.082 Uiso 0.442(10) 1 calc R U P A 2
H74D H 0.0598 0.2101 0.2992 0.082 Uiso 0.442(10) 1 calc R U P A 2
C75B C 0.1370(10) 0.3421(6) 0.3529(5) 0.052(3) Uani 0.442(10) 1 d D U P A 2
H75C H 0.0802 0.3445 0.3159 0.062 Uiso 0.442(10) 1 calc R U P A 2
H75D H 0.1994 0.3434 0.3396 0.062 Uiso 0.442(10) 1 calc R U P A 2
C76B C 0.1372(18) 0.4141(12) 0.4024(11) 0.042(4) Uani 0.442(10) 1 d D U P A 2
H76C H 0.0728 0.4133 0.4133 0.051 Uiso 0.442(10) 1 calc R U P A 2
H76D H 0.1421 0.4643 0.3840 0.051 Uiso 0.442(10) 1 calc R U P A 2
C77 C 0.5470(3) 0.7273(2) 0.0130(2) 0.0417(10) Uani 1 1 d . U . . .
H77A H 0.5438 0.7859 0.0107 0.050 Uiso 1 1 calc R U . . .
H77B H 0.5368 0.7173 0.0536 0.050 Uiso 1 1 calc R U . . .
C78 C 0.6589(3) 0.3147(3) 0.0205(2) 0.0452(11) Uani 1 1 d . U . . .
H78A H 0.6874 0.2617 0.0279 0.054 Uiso 1 1 calc R U . . .
H78B H 0.6397 0.3169 -0.0251 0.054 Uiso 1 1 calc R U . . .
C79 C 0.7361(3) 0.3805(3) 0.0522(2) 0.0411(10) Uani 1 1 d . U . . .
H79A H 0.7446 0.3861 0.0978 0.049 Uiso 1 1 calc R U . . .
H79B H 0.8008 0.3664 0.0441 0.049 Uiso 1 1 calc R U . . .
C80 C 0.7770(3) 0.5193(3) 0.0588(2) 0.0464(11) Uani 1 1 d . U . . .
H80A H 0.8450 0.5018 0.0594 0.056 Uiso 1 1 calc R U . . .
H80B H 0.7743 0.5342 0.1024 0.056 Uiso 1 1 calc R U . . .
C81 C 0.7552(3) 0.5905(3) 0.0243(2) 0.0435(10) Uani 1 1 d . U . . .
H81A H 0.8075 0.6332 0.0432 0.052 Uiso 1 1 calc R U . . .
H81B H 0.7565 0.5750 -0.0196 0.052 Uiso 1 1 calc R U . . .
C82 C 0.6477(3) 0.6991(2) 0.0083(2) 0.0430(10) Uani 1 1 d . U . . .
H82A H 0.6526 0.6988 -0.0351 0.052 Uiso 1 1 calc R U . . .
H82B H 0.7006 0.7365 0.0360 0.052 Uiso 1 1 calc R U . . .
C85A C 0.2774(11) 0.0864(9) 0.0425(7) 0.049(4) Uani 0.361(8) 1 d D U P B 1
H85A H 0.3028 0.0410 0.0191 0.059 Uiso 0.361(8) 1 calc R U P B 1
H85B H 0.3308 0.1291 0.0569 0.059 Uiso 0.361(8) 1 calc R U P B 1
C85B C 0.2635(6) 0.0957(4) 0.0719(4) 0.037(2) Uani 0.639(8) 1 d D U P B 2
H85C H 0.3256 0.1298 0.0842 0.044 Uiso 0.639(8) 1 calc R U P B 2
H85D H 0.2285 0.1059 0.1051 0.044 Uiso 0.639(8) 1 calc R U P B 2
C86 C -0.1212(3) -0.2049(3) -0.0264(2) 0.0504(12) Uani 1 1 d . U . . .
H86A H -0.1652 -0.2538 -0.0343 0.060 Uiso 1 1 calc R U . . .
H86B H -0.1103 -0.1944 -0.0668 0.060 Uiso 1 1 calc R U . . .
C87 C -0.0241(3) -0.2195(3) 0.0168(2) 0.0455(11) Uani 1 1 d . U . . .
H87A H -0.0334 -0.2226 0.0588 0.055 Uiso 1 1 calc R U . . .
H87B H 0.0000 -0.2718 0.0022 0.055 Uiso 1 1 calc R U . . .
C88A C 0.1495(9) -0.1554(10) 0.0621(9) 0.030(3) Uani 0.361(8) 1 d . U P B 1
H88A H 0.1810 -0.2061 0.0517 0.036 Uiso 0.361(8) 1 calc R U P B 1
H88B H 0.1446 -0.1539 0.1055 0.036 Uiso 0.361(8) 1 calc R U P B 1
C89A C 0.2180(13) -0.0856(12) 0.0597(9) 0.039(3) Uani 0.361(8) 1 d . U P B 1
H89A H 0.2860 -0.0934 0.0855 0.047 Uiso 0.361(8) 1 calc R U P B 1
H89B H 0.2214 -0.0846 0.0162 0.047 Uiso 0.361(8) 1 calc R U P B 1
C90A C 0.2527(9) 0.0572(8) 0.0998(6) 0.044(3) Uani 0.361(8) 1 d D U P B 1
H90A H 0.3149 0.0425 0.1288 0.053 Uiso 0.361(8) 1 calc R U P B 1
H90B H 0.2237 0.1015 0.1220 0.053 Uiso 0.361(8) 1 calc R U P B 1
C88B C 0.1413(7) -0.1782(6) 0.0565(7) 0.065(4) Uani 0.639(8) 1 d D U P B 2
H88C H 0.1533 -0.2354 0.0446 0.078 Uiso 0.639(8) 1 calc R U P B 2
H88D H 0.1434 -0.1703 0.1014 0.078 Uiso 0.639(8) 1 calc R U P B 2
C89B C 0.2184(6) -0.1257(5) 0.0447(4) 0.042(2) Uani 0.639(8) 1 d . U P B 2
H89C H 0.2844 -0.1380 0.0709 0.050 Uiso 0.639(8) 1 calc R U P B 2
H89D H 0.2195 -0.1382 0.0005 0.050 Uiso 0.639(8) 1 calc R U P B 2
C90B C 0.2877(4) 0.0082(3) 0.0637(3) 0.0332(17) Uani 0.639(8) 1 d D U P B 2
H90C H 0.3131 -0.0030 0.0263 0.040 Uiso 0.639(8) 1 calc R U P B 2
H90D H 0.3411 -0.0030 0.1003 0.040 Uiso 0.639(8) 1 calc R U P B 2
B1 B 0.6987(3) 0.3265(2) 0.26342(19) 0.0245(9) Uani 1 1 d . U . . .
B2 B 0.1837(3) -0.1739(3) 0.2746(2) 0.0257(9) Uani 1 1 d . U . . .
O1 O 0.33174(19) 0.33155(17) 0.58253(12) 0.0394(7) Uani 1 1 d . U . . .
O2 O 0.46425(19) 0.20417(17) 0.59082(12) 0.0396(7) Uani 1 1 d . U . . .
O3 O 0.1756(2) 0.12380(16) 0.41406(13) 0.0404(7) Uani 1 1 d D U . . .
O4A O 0.1651(5) 0.2739(4) 0.3625(3) 0.0361(16) Uani 0.558(10) 1 d D U P A 1
O4B O 0.1287(8) 0.2691(6) 0.3795(4) 0.046(2) Uani 0.442(10) 1 d . U P A 2
O5 O 0.70620(19) 0.45451(16) 0.02968(13) 0.0379(7) Uani 1 1 d . U . . .
O6 O 0.66139(19) 0.62059(16) 0.02571(14) 0.0406(7) Uani 1 1 d . U . . .
O7 O 0.0482(2) -0.15794(19) 0.02080(16) 0.0538(8) Uani 1 1 d D U . . .
O8A O 0.1839(8) -0.0110(7) 0.0819(5) 0.050(3) Uani 0.361(8) 1 d . U P B 1
F1A F 0.9149(9) 0.5935(7) 0.3334(6) 0.088(4) Uani 0.514(14) 1 d D U P C 1
F2A F 1.0520(6) 0.5645(7) 0.3143(5) 0.053(2) Uani 0.514(14) 1 d . U P C 1
F3A F 0.9470(9) 0.6073(4) 0.2428(4) 0.083(3) Uani 0.514(14) 1 d D U P C 1
O8B O 0.2033(4) -0.0439(4) 0.0571(4) 0.0408(17) Uani 0.639(8) 1 d . U P B 2
F1B F 0.9463(7) 0.5740(6) 0.3510(3) 0.049(2) Uani 0.486(14) 1 d D U P C 2
F2B F 1.0442(8) 0.5832(9) 0.2943(7) 0.085(4) Uani 0.486(14) 1 d D U P C 2
F3B F 0.8852(9) 0.6151(4) 0.2676(5) 0.084(4) Uani 0.486(14) 1 d . U P C 2
F4 F 1.06502(18) 0.27522(16) 0.18245(12) 0.0559(7) Uani 1 1 d . U . . .
F5 F 1.01441(18) 0.35753(15) 0.11590(12) 0.0510(7) Uani 1 1 d . U . . .
F6 F 0.92560(18) 0.25195(15) 0.11372(12) 0.0534(7) Uani 1 1 d . U . . .
F7 F 0.43784(16) 0.34821(16) 0.39534(11) 0.0521(7) Uani 1 1 d . U . . .
F8 F 0.51175(16) 0.39110(14) 0.49097(10) 0.0409(6) Uani 1 1 d . U . . .
F9 F 0.48390(19) 0.47293(16) 0.42224(12) 0.0540(7) Uani 1 1 d . U . . .
F10 F 0.86849(17) 0.36611(16) 0.55575(10) 0.0508(7) Uani 1 1 d . U . . .
F11 F 0.94040(16) 0.31036(13) 0.48775(11) 0.0411(6) Uani 1 1 d . U . . .
F12 F 0.93567(15) 0.43902(13) 0.50315(11) 0.0417(6) Uani 1 1 d . U . . .
F13A F 0.8205(18) 0.0741(11) 0.3743(8) 0.067(4) Uani 0.44(4) 1 d . U P D 1
F14A F 0.7112(14) -0.0155(19) 0.3269(15) 0.095(6) Uani 0.44(4) 1 d . U P D 1
F15A F 0.847(2) -0.0060(16) 0.3039(10) 0.073(5) Uani 0.44(4) 1 d . U P D 1
F13B F 0.773(2) 0.0657(10) 0.3745(6) 0.076(5) Uani 0.56(4) 1 d D U P D 2
F14B F 0.7209(14) -0.0341(8) 0.3053(8) 0.076(4) Uani 0.56(4) 1 d . U P D 2
F15B F 0.8643(11) 0.0174(14) 0.3162(11) 0.077(4) Uani 0.56(4) 1 d . U P D 2
F16 F 0.50959(18) 0.0759(2) 0.08129(13) 0.0808(10) Uani 1 1 d . U . . .
F17 F 0.6326(2) 0.00011(14) 0.08423(11) 0.0561(7) Uani 1 1 d . U . . .
F18 F 0.6379(2) 0.11795(15) 0.05849(11) 0.0568(7) Uani 1 1 d . U . . .
F19 F 0.31563(16) 0.25147(15) 0.14729(12) 0.0507(7) Uani 1 1 d . U . . .
F20 F 0.30046(18) 0.32017(18) 0.23063(12) 0.0629(8) Uani 1 1 d . U . . .
F21 F 0.24314(16) 0.36349(16) 0.14178(13) 0.0602(8) Uani 1 1 d . U . . .
F22A F 0.4766(9) 0.6171(6) 0.2074(5) 0.067(3) Uani 0.631(16) 1 d . U P E 1
F23A F 0.4799(8) 0.5851(5) 0.1123(3) 0.0587(18) Uani 0.631(16) 1 d . U P E 1
F24A F 0.6144(4) 0.6066(4) 0.1871(6) 0.072(3) Uani 0.631(16) 1 d . U P E 1
F22B F 0.5088(17) 0.6289(9) 0.2133(7) 0.065(5) Uani 0.369(16) 1 d D U P E 2
F23B F 0.4422(8) 0.5829(8) 0.1212(5) 0.043(2) Uani 0.369(16) 1 d D U P E 2
F24B F 0.5988(9) 0.5831(7) 0.1480(7) 0.054(3) Uani 0.369(16) 1 d . U P E 2
F25 F 0.3957(2) -0.46983(19) 0.30778(12) 0.0689(9) Uani 1 1 d . U . . .
F26 F 0.3128(2) -0.43230(15) 0.37393(11) 0.0558(7) Uani 1 1 d . U . . .
F27 F 0.2603(3) -0.53301(16) 0.30482(14) 0.0763(9) Uani 1 1 d . U . . .
F28 F 0.1118(2) -0.49580(15) 0.08704(12) 0.0674(8) Uani 1 1 d . U . . .
F29 F 0.01229(17) -0.39866(17) 0.08133(12) 0.0594(8) Uani 1 1 d . U . . .
F30 F 0.1512(2) -0.38445(17) 0.06187(11) 0.0602(8) Uani 1 1 d . U . . .
F31 F -0.27682(15) -0.17507(16) 0.14995(12) 0.0527(7) Uani 1 1 d . U . . .
F32 F -0.18891(16) -0.27994(15) 0.15333(13) 0.0540(7) Uani 1 1 d . U . . .
F33 F -0.21143(17) -0.21819(18) 0.23779(12) 0.0595(8) Uani 1 1 d . U . . .
F34A F -0.0532(16) 0.0559(6) 0.1060(3) 0.081(4) Uani 0.367(14) 1 d D U P B 1
F35A F 0.0673(7) 0.0908(7) 0.1799(7) 0.059(3) Uani 0.367(14) 1 d D U P B 1
F36A F -0.0641(12) 0.1031(10) 0.2004(10) 0.058(4) Uani 0.367(14) 1 d D U P B 1
F34B F -0.1090(4) 0.0554(3) 0.1169(3) 0.0490(16) Uani 0.633(14) 1 d D U P B 2
F35B F 0.0517(5) 0.0710(5) 0.1470(5) 0.0738(19) Uani 0.633(14) 1 d D U P B 2
F36B F -0.0409(10) 0.1028(7) 0.2089(6) 0.080(3) Uani 0.633(14) 1 d . U P B 2
F37 F 0.3842(2) 0.10459(15) 0.35785(13) 0.0636(8) Uani 1 1 d . U . . .
F38 F 0.4986(2) 0.10905(17) 0.31157(16) 0.0789(10) Uani 1 1 d . U . . .
F39 F 0.3509(3) 0.13205(16) 0.26458(15) 0.0862(11) Uani 1 1 d . U . . .
F40 F 0.51903(18) -0.10964(14) 0.14532(12) 0.0505(7) Uani 1 1 d . U . . .
F41 F 0.55736(18) -0.19486(17) 0.21136(12) 0.0592(7) Uani 1 1 d . U . . .
F42 F 0.43061(18) -0.21826(16) 0.13354(12) 0.0572(8) Uani 1 1 d . U . . .
F43 F 0.43568(16) -0.11869(14) 0.51268(11) 0.0456(6) Uani 1 1 d . U . . .
F44 F 0.40942(15) -0.24571(13) 0.49448(10) 0.0392(5) Uani 1 1 d . U . . .
F45 F 0.35296(17) -0.17793(16) 0.56479(10) 0.0507(7) Uani 1 1 d . U . . .
F46 F 0.00364(17) -0.14997(15) 0.50659(11) 0.0466(6) Uani 1 1 d . U . . .
F47 F -0.07117(17) -0.20548(16) 0.41468(12) 0.0565(7) Uani 1 1 d . U . . .
F48 F -0.04453(17) -0.07724(16) 0.43282(13) 0.0539(7) Uani 1 1 d . U . . .
S1 S 0.23144(8) 0.41671(6) 0.46953(5) 0.0402(3) Uani 1 1 d . U . . .
S2 S 0.35835(7) 0.05638(7) 0.49807(5) 0.0385(3) Uani 1 1 d . U . . .
S3 S 0.54990(8) 0.32575(6) 0.04992(5) 0.0374(3) Uani 1 1 d . U . . .
S4 S -0.18196(8) -0.12105(7) 0.00395(6) 0.0480(3) Uani 1 1 d . U . . .
Rb1 Rb 0.34718(3) 0.24209(2) 0.46407(2) 0.03385(11) Uani 1 1 d . U . . .
Rb2 Rb 0.5000 0.5000 0.0000 0.03500(14) Uani 1 2 d S U P . .
Rb3 Rb 0.0000 0.0000 0.0000 0.0684(2) Uani 1 2 d S U P B .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C6 C1 C2 115.7(3) . .
C6 C1 B1 123.7(3) . .
C2 C1 B1 120.4(3) . .
C3 C2 C1 122.5(3) . .
C3 C2 H2 118.8 . .
C1 C2 H2 118.8 . .
C4 C3 C2 120.4(3) . .
C4 C3 C7 119.2(3) . .
C2 C3 C7 120.3(4) . .
C5 C4 C3 118.7(3) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 120.4(3) . .
C4 C5 C8 119.7(3) . .
C6 C5 C8 119.9(3) . .
C1 C6 C5 122.3(3) . .
C1 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
F1A C7 F2A 106.0(8) . .
F2B C7 F3B 114.1(8) . .
F1A C7 F3A 113.7(7) . .
F2A C7 F3A 99.4(6) . .
F2B C7 F1B 103.2(8) . .
F3B C7 F1B 96.6(6) . .
F1A C7 C3 116.7(6) . .
F2B C7 C3 118.1(8) . .
F2A C7 C3 109.2(6) . .
F3B C7 C3 112.9(5) . .
F3A C7 C3 110.1(4) . .
F1B C7 C3 109.1(5) . .
F4 C8 F6 106.5(3) . .
F4 C8 F5 106.1(3) . .
F6 C8 F5 105.9(3) . .
F4 C8 C5 112.8(3) . .
F6 C8 C5 113.1(3) . .
F5 C8 C5 111.9(3) . .
C10 C9 C14 114.9(3) . .
C10 C9 B1 122.1(3) . .
C14 C9 B1 123.0(3) . .
C11 C10 C9 122.9(3) . .
C11 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C12 C11 C10 121.2(3) . .
C12 C11 C15 120.5(3) . .
C10 C11 C15 118.2(3) . .
C11 C12 C13 117.7(3) . .
C11 C12 H12 121.2 . .
C13 C12 H12 121.2 . .
C12 C13 C14 121.3(3) . .
C12 C13 C16 119.7(3) . .
C14 C13 C16 118.9(3) . .
C13 C14 C9 122.0(3) . .
C13 C14 H14 119.0 . .
C9 C14 H14 119.0 . .
F9 C15 F8 106.8(3) . .
F9 C15 F7 106.3(3) . .
F8 C15 F7 105.5(3) . .
F9 C15 C11 112.5(3) . .
F8 C15 C11 113.8(3) . .
F7 C15 C11 111.4(3) . .
F9 C15 Rb1 123.5(2) . .
F8 C15 Rb1 59.70(18) . .
F7 C15 Rb1 46.28(18) . .
C11 C15 Rb1 123.2(2) . .
F10 C16 F11 107.3(3) . .
F10 C16 F12 106.3(3) . .
F11 C16 F12 105.2(3) . .
F10 C16 C13 113.3(3) . .
F11 C16 C13 112.6(3) . .
F12 C16 C13 111.6(3) . .
C18 C17 C22 115.7(3) . .
C18 C17 B1 122.8(3) . .
C22 C17 B1 121.4(3) . .
C19 C18 C17 122.2(3) . .
C19 C18 H18 118.9 . .
C17 C18 H18 118.9 . .
C20 C19 C18 120.7(4) . .
C20 C19 C23 118.4(3) . .
C18 C19 C23 120.9(3) . .
C21 C20 C19 118.3(3) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C20 C21 C22 120.4(3) . .
C20 C21 C24 120.0(3) . .
C22 C21 C24 119.6(4) . .
C21 C22 C17 122.7(4) . .
C21 C22 H22 118.6 . .
C17 C22 H22 118.6 . .
F14A C23 F15A 106.0(14) . .
F15B C23 F13B 110.0(10) . .
F14A C23 F13A 105.4(11) . .
F15A C23 F13A 100.9(11) . .
F15B C23 F14B 105.6(10) . .
F13B C23 F14B 105.4(9) . .
F14A C23 C19 115.0(11) . .
F15B C23 C19 112.2(10) . .
F15A C23 C19 113.7(12) . .
F13B C23 C19 112.5(8) . .
F13A C23 C19 114.4(9) . .
F14B C23 C19 110.7(8) . .
F16 C24 F17 106.2(3) . .
F16 C24 F18 105.5(4) . .
F17 C24 F18 105.4(3) . .
F16 C24 C21 112.9(3) . .
F17 C24 C21 113.4(4) . .
F18 C24 C21 112.8(3) . .
C26 C25 C30 114.9(3) . .
C26 C25 B1 121.2(3) . .
C30 C25 B1 123.3(3) . .
C27 C26 C25 122.7(4) . .
C27 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
C26 C27 C28 120.8(3) . .
C26 C27 C31 118.9(4) . .
C28 C27 C31 120.1(4) . .
C29 C28 C27 117.8(4) . .
C29 C28 H28 121.1 . .
C27 C28 H28 121.1 . .
C30 C29 C28 120.9(4) . .
C30 C29 C32 121.3(3) . .
C28 C29 C32 117.6(4) . .
C29 C30 C25 122.9(3) . .
C29 C30 H30 118.6 . .
C25 C30 H30 118.6 . .
F20 C31 F21 107.4(3) . .
F20 C31 F19 105.4(4) . .
F21 C31 F19 105.8(3) . .
F20 C31 C27 112.5(3) . .
F21 C31 C27 113.3(4) . .
F19 C31 C27 111.9(3) . .
F22A C32 F23A 108.0(7) . .
F22B C32 F24B 114.9(10) . .
F22B C32 F23B 101.6(10) . .
F24B C32 F23B 102.2(6) . .
F22A C32 F24A 101.7(6) . .
F23A C32 F24A 106.2(5) . .
F22B C32 C29 119.3(9) . .
F22A C32 C29 110.0(6) . .
F23A C32 C29 115.5(5) . .
F24B C32 C29 108.5(5) . .
F23B C32 C29 108.5(7) . .
F24A C32 C29 114.3(4) . .
C38 C33 C34 115.5(3) . .
C38 C33 B2 122.1(3) . .
C34 C33 B2 122.4(3) . .
C35 C34 C33 122.4(4) . .
C35 C34 H34 118.8 . .
C33 C34 H34 118.8 . .
C36 C35 C34 121.0(4) . .
C36 C35 C39 119.2(3) . .
C34 C35 C39 119.7(4) . .
C35 C36 C37 118.4(3) . .
C35 C36 H36 120.8 . .
C37 C36 H36 120.8 . .
C36 C37 C38 120.1(3) . .
C36 C37 C40 120.6(3) . .
C38 C37 C40 119.3(4) . .
C33 C38 C37 122.7(4) . .
C33 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
F26 C39 F27 106.1(4) . .
F26 C39 F25 106.6(4) . .
F27 C39 F25 105.5(3) . .
F26 C39 C35 114.1(3) . .
F27 C39 C35 112.2(4) . .
F25 C39 C35 111.8(4) . .
F28 C40 F30 105.8(3) . .
F28 C40 F29 106.7(3) . .
F30 C40 F29 104.1(3) . .
F28 C40 C37 113.9(4) . .
F30 C40 C37 112.7(3) . .
F29 C40 C37 112.8(3) . .
C46 C41 C42 115.2(3) . .
C46 C41 B2 124.7(3) . .
C42 C41 B2 119.9(3) . .
C43 C42 C41 122.7(4) . .
C43 C42 H42 118.7 . .
C41 C42 H42 118.7 . .
C44 C43 C42 120.8(3) . .
C44 C43 C47 120.7(3) . .
C42 C43 C47 118.5(4) . .
C43 C44 C45 118.1(4) . .
C43 C44 H44 121.0 . .
C45 C44 H44 121.0 . .
C46 C45 C44 120.5(4) . .
C46 C45 C48 120.7(4) . .
C44 C45 C48 118.7(3) . .
C45 C46 C41 122.7(3) . .
C45 C46 H46 118.6 . .
C41 C46 H46 118.6 . .
F32 C47 F31 106.6(3) . .
F32 C47 F33 106.0(4) . .
F31 C47 F33 106.6(3) . .
F32 C47 C43 112.5(3) . .
F31 C47 C43 113.0(4) . .
F33 C47 C43 111.7(3) . .
F36B C48 F35B 111.2(8) . .
F34A C48 F36A 113.9(13) . .
F36B C48 F34B 101.6(7) . .
F35B C48 F34B 106.9(5) . .
F34A C48 F35A 98.3(8) . .
F36A C48 F35A 94.6(9) . .
F36B C48 C45 112.5(7) . .
F34A C48 C45 117.1(6) . .
F35B C48 C45 113.4(5) . .
F36A C48 C45 115.3(10) . .
F34B C48 C45 110.5(4) . .
F35A C48 C45 113.9(6) . .
C54 C49 C50 115.2(3) . .
C54 C49 B2 122.8(3) . .
C50 C49 B2 121.8(3) . .
C51 C50 C49 122.5(3) . .
C51 C50 H50 118.7 . .
C49 C50 H50 118.7 . .
C50 C51 C52 120.6(3) . .
C50 C51 C55 120.5(3) . .
C52 C51 C55 118.8(3) . .
C53 C52 C51 118.3(3) . .
C53 C52 H52 120.8 . .
C51 C52 H52 120.8 . .
C52 C53 C54 121.1(3) . .
C52 C53 C56 119.4(3) . .
C54 C53 C56 119.4(3) . .
C53 C54 C49 122.2(3) . .
C53 C54 H54 118.9 . .
C49 C54 H54 118.9 . .
F37 C55 F38 106.5(3) . .
F37 C55 F39 106.7(4) . .
F38 C55 F39 105.2(4) . .
F37 C55 C51 113.7(3) . .
F38 C55 C51 112.9(3) . .
F39 C55 C51 111.2(3) . .
F41 C56 F40 107.0(3) . .
F41 C56 F42 105.1(3) . .
F40 C56 F42 105.9(3) . .
F41 C56 C53 112.7(3) . .
F40 C56 C53 112.9(3) . .
F42 C56 C53 112.7(3) . .
C58 C57 C62 115.0(3) . .
C58 C57 B2 123.0(3) . .
C62 C57 B2 121.8(3) . .
C59 C58 C57 123.0(3) . .
C59 C58 H58 118.5 . .
C57 C58 H58 118.5 . .
C60 C59 C58 120.6(3) . .
C60 C59 C63 119.5(3) . .
C58 C59 C63 119.9(3) . .
C61 C60 C59 118.0(3) . .
C61 C60 H60 121.0 . .
C59 C60 H60 121.0 . .
C60 C61 C62 121.2(3) . .
C60 C61 C64 120.9(3) . .
C62 C61 C64 117.9(3) . .
C61 C62 C57 122.2(3) . .
C61 C62 H62 118.9 . .
C57 C62 H62 118.9 . .
F43 C63 F45 106.9(3) . .
F43 C63 F44 104.8(3) . .
F45 C63 F44 105.2(3) . .
F43 C63 C59 114.1(3) . .
F45 C63 C59 113.0(3) . .
F44 C63 C59 112.1(3) . .
F47 C64 F46 106.4(3) . .
F47 C64 F48 106.5(3) . .
F46 C64 F48 105.8(3) . .
F47 C64 C61 113.0(3) . .
F46 C64 C61 112.9(3) . .
F48 C64 C61 111.7(3) . .
C66 C65 S1 110.6(3) . .
C66 C65 Rb1 86.2(2) . .
S1 C65 Rb1 63.60(13) . .
C66 C65 H65A 109.5 . .
S1 C65 H65A 109.5 . .
Rb1 C65 H65A 164.2 . .
C66 C65 H65B 109.5 . .
S1 C65 H65B 109.5 . .
Rb1 C65 H65B 64.1 . .
H65A C65 H65B 108.1 . .
O1 C66 C65 109.0(3) . .
O1 C66 H66A 109.9 . .
C65 C66 H66A 109.9 . .
O1 C66 H66B 109.9 . .
C65 C66 H66B 109.9 . .
H66A C66 H66B 108.3 . .
O1 C67 C68 108.5(3) . .
O1 C67 H67A 110.0 . .
C68 C67 H67A 110.0 . .
O1 C67 H67B 110.0 . .
C68 C67 H67B 110.0 . .
H67A C67 H67B 108.4 . .
O2 C68 C67 114.4(3) . .
O2 C68 H68A 108.7 . .
C67 C68 H68A 108.7 . .
O2 C68 H68B 108.7 . .
C67 C68 H68B 108.7 . .
H68A C68 H68B 107.6 . .
O2 C69 C70 108.8(3) . .
O2 C69 H69A 109.9 . .
C70 C69 H69A 109.9 . .
O2 C69 H69B 109.9 . .
C70 C69 H69B 109.9 . .
H69A C69 H69B 108.3 . .
C69 C70 S2 114.6(3) . .
C69 C70 H70A 108.6 . .
S2 C70 H70A 108.6 . .
C69 C70 H70B 108.6 . .
S2 C70 H70B 108.6 . .
H70A C70 H70B 107.6 . .
C72 C71 S2 108.4(3) . .
C72 C71 H71A 110.0 . .
S2 C71 H71A 110.0 . .
C72 C71 H71B 110.0 . .
S2 C71 H71B 110.0 . .
H71A C71 H71B 108.4 . .
O3 C72 C71 109.8(3) . .
O3 C72 H72A 109.7 . .
C71 C72 H72A 109.7 . .
O3 C72 H72B 109.7 . .
C71 C72 H72B 109.7 . .
H72A C72 H72B 108.2 . .
O3 C73A C74A 115.2(13) . .
O3 C73A H73A 108.5 . .
C74A C73A H73A 108.5 . .
O3 C73A H73B 108.5 . .
C74A C73A H73B 108.5 . .
H73A C73A H73B 107.5 . .
O4A C74A C73A 114.6(16) . .
O4A C74A H74A 108.6 . .
C73A C74A H74A 108.6 . .
O4A C74A H74B 108.6 . .
C73A C74A H74B 108.6 . .
H74A C74A H74B 107.6 . .
O4A C75A C76A 109.0(9) . .
O4A C75A H75A 109.9 . .
C76A C75A H75A 109.9 . .
O4A C75A H75B 109.9 . .
C76A C75A H75B 109.9 . .
H75A C75A H75B 108.3 . .
C75A C76A S1 114.6(13) . .
C75A C76A H76A 108.6 . .
S1 C76A H76A 108.6 . .
C75A C76A H76B 108.6 . .
S1 C76A H76B 108.6 . .
H76A C76A H76B 107.6 . .
O3 C73B C74B 102.9(16) . .
O3 C73B H73C 111.2 . .
C74B C73B H73C 111.2 . .
O3 C73B H73D 111.2 . .
C74B C73B H73D 111.2 . .
H73C C73B H73D 109.1 . .
O4B C74B C73B 110(2) . .
O4B C74B Rb1 57.9(10) . .
C73B C74B Rb1 89.9(12) . .
O4B C74B H74C 109.7 . .
C73B C74B H74C 109.7 . .
Rb1 C74B H74C 66.7 . .
O4B C74B H74D 109.7 . .
C73B C74B H74D 109.7 . .
Rb1 C74B H74D 160.0 . .
H74C C74B H74D 108.2 . .
O4B C75B C76B 108.6(13) . .
O4B C75B H75C 110.0 . .
C76B C75B H75C 110.0 . .
O4B C75B H75D 110.0 . .
C76B C75B H75D 110.0 . .
H75C C75B H75D 108.4 . .
C75B C76B S1 114.8(15) . .
C75B C76B H76C 108.6 . .
S1 C76B H76C 108.6 . .
C75B C76B H76D 108.6 . .
S1 C76B H76D 108.6 . .
H76C C76B H76D 107.5 . .
C82 C77 S3 109.9(3) . 2_665
C82 C77 H77A 109.7 . .
S3 C77 H77A 109.7 2_665 .
C82 C77 H77B 109.7 . .
S3 C77 H77B 109.7 2_665 .
H77A C77 H77B 108.2 . .
C79 C78 S3 110.5(3) . .
C79 C78 H78A 109.5 . .
S3 C78 H78A 109.5 . .
C79 C78 H78B 109.5 . .
S3 C78 H78B 109.5 . .
H78A C78 H78B 108.1 . .
O5 C79 C78 110.2(3) . .
O5 C79 H79A 109.6 . .
C78 C79 H79A 109.6 . .
O5 C79 H79B 109.6 . .
C78 C79 H79B 109.6 . .
H79A C79 H79B 108.1 . .
O5 C80 C81 110.5(4) . .
O5 C80 Rb2 44.98(17) . .
C81 C80 Rb2 78.5(2) . .
O5 C80 H80A 109.6 . .
C81 C80 H80A 109.6 . .
Rb2 C80 H80A 152.8 . .
O5 C80 H80B 109.6 . .
C81 C80 H80B 109.6 . .
Rb2 C80 H80B 92.5 . .
H80A C80 H80B 108.1 . .
O6 C81 C80 111.4(3) . .
O6 C81 Rb2 44.74(17) . .
C80 C81 Rb2 78.5(2) . .
O6 C81 H81A 109.3 . .
C80 C81 H81A 109.3 . .
Rb2 C81 H81A 151.8 . .
O6 C81 H81B 109.3 . .
C80 C81 H81B 109.3 . .
Rb2 C81 H81B 94.0 . .
H81A C81 H81B 108.0 . .
O6 C82 C77 109.9(3) . .
O6 C82 H82A 109.7 . .
C77 C82 H82A 109.7 . .
O6 C82 H82B 109.7 . .
C77 C82 H82B 109.7 . .
H82A C82 H82B 108.2 . .
C90A C85A S4 112.8(10) . 2
C90A C85A H85A 109.0 . .
S4 C85A H85A 109.0 2 .
C90A C85A H85B 109.0 . .
S4 C85A H85B 109.0 2 .
H85A C85A H85B 107.8 . .
C90B C85B S4 108.6(5) . 2
C90B C85B H85C 110.0 . .
S4 C85B H85C 110.0 2 .
C90B C85B H85D 110.0 . .
S4 C85B H85D 110.0 2 .
H85C C85B H85D 108.3 . .
C87 C86 S4 112.3(3) . .
C87 C86 Rb3 80.0(2) . .
S4 C86 Rb3 61.04(13) . .
C87 C86 H86A 109.1 . .
S4 C86 H86A 109.1 . .
Rb3 C86 H86A 169.2 . .
C87 C86 H86B 109.1 . .
S4 C86 H86B 109.1 . .
Rb3 C86 H86B 73.3 . .
H86A C86 H86B 107.9 . .
O7 C87 C86 111.8(4) . .
O7 C87 H87A 109.3 . .
C86 C87 H87A 109.3 . .
O7 C87 H87B 109.3 . .
C86 C87 H87B 109.3 . .
H87A C87 H87B 107.9 . .
O7 C88A C89A 116.4(13) . .
O7 C88A H88A 108.2 . .
C89A C88A H88A 108.2 . .
O7 C88A H88B 108.2 . .
C89A C88A H88B 108.2 . .
H88A C88A H88B 107.3 . .
O8A C89A C88A 111.3(12) . .
O8A C89A H89A 109.4 . .
C88A C89A H89A 109.4 . .
O8A C89A H89B 109.4 . .
C88A C89A H89B 109.4 . .
H89A C89A H89B 108.0 . .
O8A C90A C85A 111.4(10) . .
O8A C90A H90A 109.3 . .
C85A C90A H90A 109.3 . .
O8A C90A H90B 109.3 . .
C85A C90A H90B 109.3 . .
H90A C90A H90B 108.0 . .
O7 C88B C89B 108.0(8) . .
O7 C88B H88C 110.1 . .
C89B C88B H88C 110.1 . .
O7 C88B H88D 110.1 . .
C89B C88B H88D 110.1 . .
H88C C88B H88D 108.4 . .
O8B C89B C88B 113.4(8) . .
O8B C89B H89C 108.9 . .
C88B C89B H89C 108.9 . .
O8B C89B H89D 108.9 . .
C88B C89B H89D 108.9 . .
H89C C89B H89D 107.7 . .
O8B C90B C85B 112.2(6) . .
O8B C90B H90C 109.2 . .
C85B C90B H90C 109.2 . .
O8B C90B H90D 109.2 . .
C85B C90B H90D 109.2 . .
H90C C90B H90D 107.9 . .
C25 B1 C1 110.5(3) . .
C25 B1 C9 106.5(3) . .
C1 B1 C9 110.9(3) . .
C25 B1 C17 110.9(3) . .
C1 B1 C17 108.7(3) . .
C9 B1 C17 109.4(3) . .
C49 B2 C57 110.8(3) . .
C49 B2 C41 110.3(3) . .
C57 B2 C41 109.4(3) . .
C49 B2 C33 108.6(3) . .
C57 B2 C33 108.3(3) . .
C41 B2 C33 109.4(3) . .
C67 O1 C66 111.9(3) . .
C67 O1 Rb1 123.2(2) . .
C66 O1 Rb1 124.9(2) . .
C68 O2 C69 115.1(3) . .
C68 O2 Rb1 106.3(2) . .
C69 O2 Rb1 118.3(2) . .
C73B O3 C72 106.3(9) . .
C72 O3 C73A 116.7(8) . .
C73B O3 Rb1 128.3(9) . .
C72 O3 Rb1 125.2(2) . .
C73A O3 Rb1 118.0(7) . .
C74A O4A C75A 111.1(8) . .
C74A O4A Rb1 107.3(9) . .
C75A O4A Rb1 119.3(5) . .
C74B O4B C75B 112.3(12) . .
C74B O4B Rb1 100.8(12) . .
C75B O4B Rb1 105.8(7) . .
C79 O5 C80 112.3(3) . .
C79 O5 Rb2 122.2(2) . .
C80 O5 Rb2 114.6(2) . .
C81 O6 C82 113.6(3) . .
C81 O6 Rb2 115.3(2) . .
C82 O6 Rb2 123.2(2) . .
C88B O7 C87 110.1(5) . .
C87 O7 C88A 123.4(7) . .
C88B O7 Rb3 123.2(5) . .
C87 O7 Rb3 123.2(2) . .
C88A O7 Rb3 107.7(7) . .
C89A O8A C90A 118.2(12) . .
C89A O8A Rb3 103.8(9) . .
C90A O8A Rb3 120.2(8) . .
C89B O8B C90B 115.3(7) . .
C89B O8B Rb3 113.2(5) . .
C90B O8B Rb3 122.5(4) . .
C15 F7 Rb1 114.4(2) . .
C15 F8 Rb1 99.5(2) . .
C32 F23A Rb2 129.2(6) . .
C32 F23B Rb2 105.7(7) . .
C32 F24B Rb2 98.6(8) . .
C48 F34A Rb3 138.4(12) . .
C48 F34B Rb3 96.3(4) . .
C48 F35B Rb3 105.1(6) . .
C55 F37 Rb1 149.4(2) . .
C63 F44 Rb1 116.6(2) . 2_656
C76B S1 C65 106.9(9) . .
C65 S1 C76A 95.8(6) . .
C76B S1 Rb1 108.0(6) . .
C65 S1 Rb1 87.47(15) . .
C76A S1 Rb1 105.1(5) . .
C71 S2 C70 101.1(2) . .
C71 S2 Rb1 91.99(15) . .
C70 S2 Rb1 106.27(15) . .
C78 S3 C77 102.7(2) . 2_665
C78 S3 Rb2 93.43(15) . .
C77 S3 Rb2 93.24(15) 2_665 .
C85A S4 C86 118.4(5) 2 .
C86 S4 C85B 98.4(3) . 2
C85A S4 Rb3 102.7(5) 2 .
C86 S4 Rb3 90.10(15) . .
C85B S4 Rb3 93.1(3) 2 .
O1 Rb1 F7 109.81(8) . .
O1 Rb1 O3 109.75(8) . .
F7 Rb1 O3 128.47(7) . .
O1 Rb1 O2 56.42(7) . .
F7 Rb1 O2 119.95(7) . .
O3 Rb1 O2 109.07(8) . .
O1 Rb1 O4A 108.23(14) . .
F7 Rb1 O4A 79.71(13) . .
O3 Rb1 O4A 57.34(14) . .
O2 Rb1 O4A 157.25(14) . .
O1 Rb1 O4B 98.9(2) . .
F7 Rb1 O4B 91.1(2) . .
O3 Rb1 O4B 51.19(19) . .
O2 Rb1 O4B 144.4(2) . .
O1 Rb1 F37 164.07(8) . .
F7 Rb1 F37 82.21(7) . .
O3 Rb1 F37 67.26(7) . .
O2 Rb1 F37 108.84(8) . .
O4A Rb1 F37 83.71(15) . .
O4B Rb1 F37 91.08(19) . .
O1 Rb1 F44 94.17(6) . 2_656
F7 Rb1 F44 67.01(6) . 2_656
O3 Rb1 F44 139.43(7) . 2_656
O2 Rb1 F44 57.80(6) . 2_656
O4A Rb1 F44 144.75(13) . 2_656
O4B Rb1 F44 157.4(2) . 2_656
F37 Rb1 F44 80.70(7) . 2_656
O1 Rb1 F8 75.84(7) . .
F7 Rb1 F8 39.98(6) . .
O3 Rb1 F8 167.00(7) . .
O2 Rb1 F8 83.86(7) . .
O4A Rb1 F8 110.01(14) . .
O4B Rb1 F8 117.13(19) . .
F37 Rb1 F8 110.61(6) . .
F44 Rb1 F8 48.80(6) 2_656 .
O1 Rb1 S2 101.21(6) . .
F7 Rb1 S2 139.66(5) . .
O3 Rb1 S2 58.10(6) . .
O2 Rb1 S2 58.98(6) . .
O4A Rb1 S2 114.66(13) . .
O4B Rb1 S2 109.22(18) . .
F37 Rb1 S2 63.56(5) . .
F44 Rb1 S2 86.01(4) 2_656 .
F8 Rb1 S2 133.50(5) . .
O1 Rb1 S1 57.99(6) . .
F7 Rb1 S1 73.56(5) . .
O3 Rb1 S1 101.73(6) . .
O2 Rb1 S1 113.45(6) . .
O4A Rb1 S1 58.25(14) . .
O4B Rb1 S1 55.87(17) . .
F37 Rb1 S1 137.50(6) . .
F44 Rb1 S1 118.80(4) 2_656 .
F8 Rb1 S1 70.81(4) . .
S2 Rb1 S1 146.62(3) . .
O1 Rb1 C74B 117.6(4) . .
F7 Rb1 C74B 93.5(3) . .
O3 Rb1 C74B 38.3(3) . .
O2 Rb1 C74B 146.4(3) . .
O4B Rb1 C74B 21.3(4) . .
F37 Rb1 C74B 70.5(4) . .
F44 Rb1 C74B 147.3(4) 2_656 .
F8 Rb1 C74B 128.7(3) . .
S2 Rb1 C74B 94.4(3) . .
S1 Rb1 C74B 76.6(3) . .
F23A Rb2 F23A 180.0 2_665 .
F23A Rb2 O5 103.9(2) 2_665 2_665
F23A Rb2 O5 76.1(2) . 2_665
F23A Rb2 O5 76.1(2) 2_665 .
F23A Rb2 O5 103.9(2) . .
O5 Rb2 O5 180.0 2_665 .
F23A Rb2 O6 79.3(2) 2_665 2_665
F23A Rb2 O6 100.7(2) . 2_665
O5 Rb2 O6 59.10(8) 2_665 2_665
O5 Rb2 O6 120.90(8) . 2_665
F23A Rb2 O6 100.7(2) 2_665 .
F23A Rb2 O6 79.3(2) . .
O5 Rb2 O6 120.90(8) 2_665 .
O5 Rb2 O6 59.10(8) . .
O6 Rb2 O6 180.0 2_665 .
O5 Rb2 F23B 68.74(17) 2_665 .
O5 Rb2 F23B 111.26(17) . .
O6 Rb2 F23B 91.9(2) 2_665 .
O6 Rb2 F23B 88.1(2) . .
O5 Rb2 F23B 111.26(17) 2_665 2_665
O5 Rb2 F23B 68.74(17) . 2_665
O6 Rb2 F23B 88.1(2) 2_665 2_665
O6 Rb2 F23B 91.9(2) . 2_665
F23B Rb2 F23B 180.0 . 2_665
F23A Rb2 S3 82.31(16) 2_665 .
F23A Rb2 S3 97.69(16) . .
O5 Rb2 S3 117.67(6) 2_665 .
O5 Rb2 S3 62.33(6) . .
O6 Rb2 S3 61.72(6) 2_665 .
O6 Rb2 S3 118.28(6) . .
F23B Rb2 S3 96.0(2) . .
F23B Rb2 S3 84.0(2) 2_665 .
F23A Rb2 S3 97.69(16) 2_665 2_665
F23A Rb2 S3 82.31(16) . 2_665
O5 Rb2 S3 62.33(6) 2_665 2_665
O5 Rb2 S3 117.67(6) . 2_665
O6 Rb2 S3 118.28(6) 2_665 2_665
O6 Rb2 S3 61.72(6) . 2_665
F23B Rb2 S3 84.0(2) . 2_665
F23B Rb2 S3 96.0(2) 2_665 2_665
S3 Rb2 S3 180.0 . 2_665
O5 Rb2 F24B 105.08(17) 2_665 .
O5 Rb2 F24B 74.92(17) . .
O6 Rb2 F24B 118.80(16) 2_665 .
O6 Rb2 F24B 61.20(16) . .
F23B Rb2 F24B 37.4(2) . .
F23B Rb2 F24B 142.6(2) 2_665 .
S3 Rb2 F24B 86.87(16) . .
S3 Rb2 F24B 93.13(16) 2_665 .
O5 Rb2 F24B 74.92(17) 2_665 2_665
O5 Rb2 F24B 105.08(17) . 2_665
O6 Rb2 F24B 61.20(16) 2_665 2_665
O6 Rb2 F24B 118.80(16) . 2_665
F23B Rb2 F24B 142.6(2) . 2_665
F23B Rb2 F24B 37.4(2) 2_665 2_665
S3 Rb2 F24B 93.13(16) . 2_665
S3 Rb2 F24B 86.87(16) 2_665 2_665
F24B Rb2 F24B 180.0 . 2_665
F34A Rb3 F34A 180.0 . 2
F34A Rb3 O8A 83.3(5) . .
F34A Rb3 O8A 96.7(5) 2 .
F34A Rb3 O8A 96.7(5) . 2
F34A Rb3 O8A 83.3(5) 2 2
O8A Rb3 O8A 180.0 . 2
F34A Rb3 O7 101.3(2) . .
F34A Rb3 O7 78.7(2) 2 .
O8A Rb3 O7 66.5(2) . .
O8A Rb3 O7 113.5(2) 2 .
F34A Rb3 O7 78.7(2) . 2
F34A Rb3 O7 101.3(2) 2 2
O8A Rb3 O7 113.5(2) . 2
O8A Rb3 O7 66.5(2) 2 2
O7 Rb3 O7 180.0 . 2
O7 Rb3 O8B 57.62(14) . .
O7 Rb3 O8B 122.38(14) 2 .
O7 Rb3 O8B 122.38(14) . 2
O7 Rb3 O8B 57.62(14) 2 2
O8B Rb3 O8B 180.0 . 2
O7 Rb3 F35B 85.00(16) . 2
O7 Rb3 F35B 95.00(16) 2 2
O8B Rb3 F35B 107.0(2) . 2
O8B Rb3 F35B 73.0(2) 2 2
O7 Rb3 F35B 95.00(16) . .
O7 Rb3 F35B 85.00(16) 2 .
O8B Rb3 F35B 73.0(2) . .
O8B Rb3 F35B 107.0(2) 2 .
F35B Rb3 F35B 180.0 2 .
F34A Rb3 S4 105.4(4) . 2
F34A Rb3 S4 74.6(4) 2 2
O8A Rb3 S4 61.4(2) . 2
O8A Rb3 S4 118.6(2) 2 2
O7 Rb3 S4 116.79(6) . 2
O7 Rb3 S4 63.21(6) 2 2
O8B Rb3 S4 62.33(13) . 2
O8B Rb3 S4 117.67(13) 2 2
F35B Rb3 S4 95.10(11) 2 2
F35B Rb3 S4 84.90(11) . 2
F34A Rb3 S4 74.6(4) . .
F34A Rb3 S4 105.4(4) 2 .
O8A Rb3 S4 118.6(2) . .
O8A Rb3 S4 61.4(2) 2 .
O7 Rb3 S4 63.21(6) . .
O7 Rb3 S4 116.79(6) 2 .
O8B Rb3 S4 117.67(13) . .
O8B Rb3 S4 62.33(13) 2 .
F35B Rb3 S4 84.90(11) 2 .
F35B Rb3 S4 95.10(11) . .
S4 Rb3 S4 180.0 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.397(5) .
C1 C2 1.404(5) .
C1 B1 1.644(5) .
C2 C3 1.394(5) .
C2 H2 0.9500 .
C3 C4 1.388(5) .
C3 C7 1.498(6) .
C4 C5 1.383(5) .
C4 H4 0.9500 .
C5 C6 1.405(5) .
C5 C8 1.507(5) .
C6 H6 0.9500 .
C7 F1A 1.294(8) .
C7 F2B 1.301(8) .
C7 F2A 1.348(10) .
C7 F3B 1.349(9) .
C7 F3A 1.365(7) .
C7 F1B 1.391(7) .
C8 F4 1.333(5) .
C8 F6 1.334(4) .
C8 F5 1.348(4) .
C9 C10 1.410(5) .
C9 C14 1.410(5) .
C9 B1 1.648(5) .
C10 C11 1.385(5) .
C10 H10 0.9500 .
C11 C12 1.379(5) .
C11 C15 1.505(5) .
C12 C13 1.392(5) .
C12 H12 0.9500 .
C13 C14 1.394(5) .
C13 C16 1.500(5) .
C14 H14 0.9500 .
C15 F9 1.331(5) .
C15 F8 1.345(4) .
C15 F7 1.355(4) .
C15 Rb1 3.735(4) .
C16 F10 1.340(4) .
C16 F11 1.341(4) .
C16 F12 1.361(4) .
C17 C18 1.403(5) .
C17 C22 1.404(5) .
C17 B1 1.657(5) .
C18 C19 1.399(5) .
C18 H18 0.9500 .
C19 C20 1.392(5) .
C19 C23 1.498(6) .
C20 C21 1.391(5) .
C20 H20 0.9500 .
C21 C22 1.394(5) .
C21 C24 1.492(5) .
C22 H22 0.9500 .
C23 F14A 1.302(17) .
C23 F15B 1.306(15) .
C23 F15A 1.316(19) .
C23 F13B 1.316(8) .
C23 F13A 1.345(14) .
C23 F14B 1.348(13) .
C24 F16 1.325(5) .
C24 F17 1.339(4) .
C24 F18 1.340(4) .
C25 C26 1.407(5) .
C25 C30 1.409(5) .
C25 B1 1.640(6) .
C26 C27 1.389(5) .
C26 H26 0.9500 .
C27 C28 1.397(5) .
C27 C31 1.499(5) .
C28 C29 1.390(5) .
C28 H28 0.9500 .
C29 C30 1.386(5) .
C29 C32 1.500(5) .
C30 H30 0.9500 .
C31 F20 1.336(5) .
C31 F21 1.340(5) .
C31 F19 1.343(5) .
C32 F22B 1.314(9) .
C32 F22A 1.324(9) .
C32 F23A 1.325(8) .
C32 F24B 1.339(9) .
C32 F23B 1.366(8) .
C32 F24A 1.370(7) .
C33 C38 1.398(5) .
C33 C34 1.400(5) .
C33 B2 1.664(5) .
C34 C35 1.391(5) .
C34 H34 0.9500 .
C35 C36 1.381(5) .
C35 C39 1.496(6) .
C36 C37 1.388(5) .
C36 H36 0.9500 .
C37 C38 1.402(5) .
C37 C40 1.495(5) .
C38 H38 0.9500 .
C39 F26 1.327(4) .
C39 F27 1.337(5) .
C39 F25 1.348(5) .
C40 F28 1.327(4) .
C40 F30 1.336(4) .
C40 F29 1.339(4) .
C41 C46 1.397(5) .
C41 C42 1.405(5) .
C41 B2 1.654(5) .
C42 C43 1.393(5) .
C42 H42 0.9500 .
C43 C44 1.379(5) .
C43 C47 1.502(5) .
C44 C45 1.398(5) .
C44 H44 0.9500 .
C45 C46 1.392(5) .
C45 C48 1.492(6) .
C46 H46 0.9500 .
C47 F32 1.336(5) .
C47 F31 1.341(5) .
C47 F33 1.346(5) .
C48 F36B 1.302(9) .
C48 F34A 1.307(7) .
C48 F35B 1.308(6) .
C48 F36A 1.330(9) .
C48 F34B 1.386(6) .
C48 F35A 1.398(8) .
C49 C54 1.409(5) .
C49 C50 1.413(5) .
C49 B2 1.644(5) .
C50 C51 1.392(5) .
C50 H50 0.9500 .
C51 C52 1.394(5) .
C51 C55 1.505(5) .
C52 C53 1.380(5) .
C52 H52 0.9500 .
C53 C54 1.400(5) .
C53 C56 1.501(5) .
C54 H54 0.9500 .
C55 F37 1.318(4) .
C55 F38 1.328(4) .
C55 F39 1.332(5) .
C56 F41 1.336(5) .
C56 F40 1.341(4) .
C56 F42 1.342(4) .
C57 C58 1.401(5) .
C57 C62 1.417(5) .
C57 B2 1.646(5) .
C58 C59 1.397(5) .
C58 H58 0.9500 .
C59 C60 1.396(5) .
C59 C63 1.495(5) .
C60 C61 1.381(5) .
C60 H60 0.9500 .
C61 C62 1.398(5) .
C61 C64 1.506(5) .
C62 H62 0.9500 .
C63 F43 1.334(4) .
C63 F45 1.350(4) .
C63 F44 1.353(4) .
C64 F47 1.336(5) .
C64 F46 1.339(4) .
C64 F48 1.348(5) .
C65 C66 1.500(6) .
C65 S1 1.813(4) .
C65 Rb1 3.743(4) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 O1 1.429(5) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 O1 1.424(5) .
C67 C68 1.513(5) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 O2 1.423(5) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 O2 1.437(5) .
C69 C70 1.514(6) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 S2 1.816(4) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.515(6) .
C71 S2 1.816(4) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 O3 1.419(5) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73A O3 1.434(13) .
C73A C74A 1.481(15) .
C73A H73A 0.9900 .
C73A H73B 0.9900 .
C74A O4A 1.416(9) .
C74A H74A 0.9900 .
C74A H74B 0.9900 .
C75A O4A 1.430(13) .
C75A C76A 1.514(16) .
C75A H75A 0.9900 .
C75A H75B 0.9900 .
C76A S1 1.892(19) .
C76A H76A 0.9900 .
C76A H76B 0.9900 .
C73B O3 1.413(10) .
C73B C74B 1.530(10) .
C73B H73C 0.9900 .
C73B H73D 0.9900 .
C74B O4B 1.374(18) .
C74B Rb1 3.71(2) .
C74B H74C 0.9900 .
C74B H74D 0.9900 .
C75B O4B 1.442(17) .
C75B C76B 1.536(10) .
C75B H75C 0.9900 .
C75B H75D 0.9900 .
C76B S1 1.71(3) .
C76B H76C 0.9900 .
C76B H76D 0.9900 .
C77 C82 1.509(6) .
C77 S3 1.811(4) 2_665
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.507(6) .
C78 S3 1.809(4) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 O5 1.420(5) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 O5 1.432(5) .
C80 C81 1.490(6) .
C80 Rb2 3.732(4) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 O6 1.410(5) .
C81 Rb2 3.733(4) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 O6 1.418(5) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C85A C90A 1.546(9) .
C85A S4 1.618(16) 2
C85A H85A 0.9900 .
C85A H85B 0.9900 .
C85B C90B 1.508(7) .
C85B S4 1.878(8) 2
C85B H85C 0.9900 .
C85B H85D 0.9900 .
C86 C87 1.483(6) .
C86 S4 1.799(5) .
C86 Rb3 3.728(4) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 O7 1.416(5) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88A O7 1.467(16) .
C88A C89A 1.52(2) .
C88A H88A 0.9900 .
C88A H88B 0.9900 .
C89A O8A 1.42(2) .
C89A H89A 0.9900 .
C89A H89B 0.9900 .
C90A O8A 1.435(15) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C88B O7 1.401(8) .
C88B C89B 1.481(14) .
C88B H88C 0.9900 .
C88B H88D 0.9900 .
C89B O8B 1.395(8) .
C89B H89C 0.9900 .
C89B H89D 0.9900 .
C90B O8B 1.425(8) .
C90B H90C 0.9900 .
C90B H90D 0.9900 .
O1 Rb1 2.944(3) .
O2 Rb1 3.026(3) .
O3 Rb1 2.981(3) .
O4A Rb1 3.030(7) .
O4B Rb1 3.202(10) .
O5 Rb2 2.902(3) .
O6 Rb2 2.906(2) .
O7 Rb3 2.800(3) .
O8A Rb3 2.754(10) .
O8B Rb3 2.924(6) .
F7 Rb1 2.965(3) .
F8 Rb1 3.269(2) .
F23A Rb2 2.818(7) .
F23B Rb2 3.191(13) .
F24B Rb2 3.358(17) .
F34A Rb3 2.729(15) .
F34B Rb3 3.396(8) .
F35B Rb3 3.251(11) .
F37 Rb1 3.249(2) .
F44 Rb1 3.269(2) 2_656
S1 Rb1 3.3556(12) .
S2 Rb1 3.2897(13) .
S3 C77 1.811(4) 2_665
S3 Rb2 3.2690(12) .
S4 C85A 1.618(16) 2
S4 C85B 1.878(8) 2
S4 Rb3 3.2617(11) .
Rb1 F44 3.269(2) 2_656
Rb2 F23A 2.818(7) 2_665
Rb2 O5 2.901(3) 2_665
Rb2 O6 2.906(2) 2_665
Rb2 F23B 3.191(13) 2_665
Rb2 S3 3.2690(12) 2_665
Rb2 F24B 3.358(17) 2_665
Rb3 F34A 2.729(15) 2
Rb3 O8A 2.754(10) 2
Rb3 O7 2.800(3) 2
Rb3 O8B 2.924(6) 2
Rb3 F35B 3.250(11) 2
Rb3 S4 3.2617(11) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 1.4(6) . .
B1 C1 C2 C3 -173.7(4) . .
C1 C2 C3 C4 -0.6(6) . .
C1 C2 C3 C7 176.8(4) . .
C2 C3 C4 C5 -0.7(6) . .
C7 C3 C4 C5 -178.1(4) . .
C3 C4 C5 C6 1.1(6) . .
C3 C4 C5 C8 -178.8(4) . .
C2 C1 C6 C5 -1.0(5) . .
B1 C1 C6 C5 173.9(3) . .
C4 C5 C6 C1 -0.2(6) . .
C8 C5 C6 C1 179.7(4) . .
C4 C3 C7 F1A -171.5(9) . .
C2 C3 C7 F1A 11.1(10) . .
C4 C3 C7 F2B -26.2(10) . .
C2 C3 C7 F2B 156.3(9) . .
C4 C3 C7 F2A -51.3(8) . .
C2 C3 C7 F2A 131.3(6) . .
C4 C3 C7 F3B 110.5(8) . .
C2 C3 C7 F3B -67.0(9) . .
C4 C3 C7 F3A 56.9(8) . .
C2 C3 C7 F3A -120.5(7) . .
C4 C3 C7 F1B -143.4(6) . .
C2 C3 C7 F1B 39.1(7) . .
C4 C5 C8 F4 82.9(5) . .
C6 C5 C8 F4 -97.0(4) . .
C4 C5 C8 F6 -156.1(4) . .
C6 C5 C8 F6 24.0(5) . .
C4 C5 C8 F5 -36.6(5) . .
C6 C5 C8 F5 143.5(4) . .
C14 C9 C10 C11 -0.7(5) . .
B1 C9 C10 C11 178.1(3) . .
C9 C10 C11 C12 0.9(6) . .
C9 C10 C11 C15 179.2(3) . .
C10 C11 C12 C13 -0.5(5) . .
C15 C11 C12 C13 -178.8(3) . .
C11 C12 C13 C14 0.1(5) . .
C11 C12 C13 C16 178.9(3) . .
C12 C13 C14 C9 0.0(6) . .
C16 C13 C14 C9 -178.8(3) . .
C10 C9 C14 C13 0.3(5) . .
B1 C9 C14 C13 -178.5(3) . .
C12 C11 C15 F9 101.9(4) . .
C10 C11 C15 F9 -76.4(4) . .
C12 C11 C15 F8 -19.6(5) . .
C10 C11 C15 F8 162.0(3) . .
C12 C11 C15 F7 -138.8(4) . .
C10 C11 C15 F7 42.8(5) . .
C12 C11 C15 Rb1 -87.9(4) . .
C10 C11 C15 Rb1 93.8(4) . .
C12 C13 C16 F10 17.1(5) . .
C14 C13 C16 F10 -164.0(3) . .
C12 C13 C16 F11 139.1(3) . .
C14 C13 C16 F11 -42.1(5) . .
C12 C13 C16 F12 -102.9(4) . .
C14 C13 C16 F12 76.0(4) . .
C22 C17 C18 C19 0.2(5) . .
B1 C17 C18 C19 -175.5(3) . .
C17 C18 C19 C20 -1.3(5) . .
C17 C18 C19 C23 177.9(3) . .
C18 C19 C20 C21 1.8(5) . .
C23 C19 C20 C21 -177.5(3) . .
C19 C20 C21 C22 -1.2(5) . .
C19 C20 C21 C24 179.8(3) . .
C20 C21 C22 C17 0.1(5) . .
C24 C21 C22 C17 179.1(3) . .
C18 C17 C22 C21 0.4(5) . .
B1 C17 C22 C21 176.2(3) . .
C20 C19 C23 F14A -64.3(19) . .
C18 C19 C23 F14A 116.4(19) . .
C20 C19 C23 F15B 80.8(13) . .
C18 C19 C23 F15B -98.5(12) . .
C20 C19 C23 F15A 58.1(14) . .
C18 C19 C23 F15A -121.2(14) . .
C20 C19 C23 F13B -154.5(14) . .
C18 C19 C23 F13B 26.2(14) . .
C20 C19 C23 F13A 173.4(14) . .
C18 C19 C23 F13A -5.9(15) . .
C20 C19 C23 F14B -36.9(11) . .
C18 C19 C23 F14B 143.8(10) . .
C20 C21 C24 F16 104.6(4) . .
C22 C21 C24 F16 -74.5(5) . .
C20 C21 C24 F17 -16.3(5) . .
C22 C21 C24 F17 164.6(3) . .
C20 C21 C24 F18 -136.0(4) . .
C22 C21 C24 F18 45.0(5) . .
C30 C25 C26 C27 -2.0(5) . .
B1 C25 C26 C27 169.1(3) . .
C25 C26 C27 C28 1.3(5) . .
C25 C26 C27 C31 -174.4(3) . .
C26 C27 C28 C29 -0.1(5) . .
C31 C27 C28 C29 175.5(3) . .
C27 C28 C29 C30 -0.2(5) . .
C27 C28 C29 C32 -176.6(3) . .
C28 C29 C30 C25 -0.6(5) . .
C32 C29 C30 C25 175.6(3) . .
C26 C25 C30 C29 1.7(5) . .
B1 C25 C30 C29 -169.2(3) . .
C26 C27 C31 F20 68.9(5) . .
C28 C27 C31 F20 -106.8(4) . .
C26 C27 C31 F21 -169.0(3) . .
C28 C27 C31 F21 15.3(5) . .
C26 C27 C31 F19 -49.5(5) . .
C28 C27 C31 F19 134.8(4) . .
C30 C29 C32 F22B -93.8(12) . .
C28 C29 C32 F22B 82.6(12) . .
C30 C29 C32 F22A -113.9(7) . .
C28 C29 C32 F22A 62.5(8) . .
C30 C29 C32 F23A 123.5(6) . .
C28 C29 C32 F23A -60.1(7) . .
C30 C29 C32 F24B 40.5(9) . .
C28 C29 C32 F24B -143.1(8) . .
C30 C29 C32 F23B 150.8(7) . .
C28 C29 C32 F23B -32.8(8) . .
C30 C29 C32 F24A -0.2(8) . .
C28 C29 C32 F24A 176.2(7) . .
C38 C33 C34 C35 0.3(5) . .
B2 C33 C34 C35 -177.2(3) . .
C33 C34 C35 C36 -0.7(5) . .
C33 C34 C35 C39 177.5(3) . .
C34 C35 C36 C37 0.6(5) . .
C39 C35 C36 C37 -177.7(3) . .
C35 C36 C37 C38 -0.1(5) . .
C35 C36 C37 C40 179.8(3) . .
C34 C33 C38 C37 0.2(5) . .
B2 C33 C38 C37 177.7(3) . .
C36 C37 C38 C33 -0.3(5) . .
C40 C37 C38 C33 179.8(3) . .
C36 C35 C39 F26 -160.0(3) . .
C34 C35 C39 F26 21.7(5) . .
C36 C35 C39 F27 -39.3(5) . .
C34 C35 C39 F27 142.5(4) . .
C36 C35 C39 F25 79.0(5) . .
C34 C35 C39 F25 -99.3(4) . .
C36 C37 C40 F28 5.6(5) . .
C38 C37 C40 F28 -174.5(3) . .
C36 C37 C40 F30 -114.9(4) . .
C38 C37 C40 F30 64.9(4) . .
C36 C37 C40 F29 127.5(4) . .
C38 C37 C40 F29 -52.6(5) . .
C46 C41 C42 C43 -0.9(5) . .
B2 C41 C42 C43 174.3(3) . .
C41 C42 C43 C44 0.3(5) . .
C41 C42 C43 C47 -178.2(3) . .
C42 C43 C44 C45 0.3(5) . .
C47 C43 C44 C45 178.7(3) . .
C43 C44 C45 C46 -0.1(5) . .
C43 C44 C45 C48 -177.6(3) . .
C44 C45 C46 C41 -0.6(5) . .
C48 C45 C46 C41 176.8(3) . .
C42 C41 C46 C45 1.1(5) . .
B2 C41 C46 C45 -173.9(3) . .
C44 C43 C47 F32 127.1(4) . .
C42 C43 C47 F32 -54.5(5) . .
C44 C43 C47 F31 6.3(5) . .
C42 C43 C47 F31 -175.2(3) . .
C44 C43 C47 F33 -113.9(4) . .
C42 C43 C47 F33 64.6(5) . .
C46 C45 C48 F36B -91.5(8) . .
C44 C45 C48 F36B 86.0(8) . .
C46 C45 C48 F34A 114.9(12) . .
C44 C45 C48 F34A -67.6(12) . .
C46 C45 C48 F35B 35.7(8) . .
C44 C45 C48 F35B -146.8(6) . .
C46 C45 C48 F36A -106.8(10) . .
C44 C45 C48 F36A 70.6(10) . .
C46 C45 C48 F34B 155.7(5) . .
C44 C45 C48 F34B -26.8(6) . .
C46 C45 C48 F35A 1.0(9) . .
C44 C45 C48 F35A 178.5(7) . .
C54 C49 C50 C51 2.1(5) . .
B2 C49 C50 C51 -174.0(3) . .
C49 C50 C51 C52 -1.9(6) . .
C49 C50 C51 C55 175.3(4) . .
C50 C51 C52 C53 0.5(6) . .
C55 C51 C52 C53 -176.8(4) . .
C51 C52 C53 C54 0.6(6) . .
C51 C52 C53 C56 -175.6(4) . .
C52 C53 C54 C49 -0.3(6) . .
C56 C53 C54 C49 175.9(3) . .
C50 C49 C54 C53 -1.0(5) . .
B2 C49 C54 C53 175.1(3) . .
C50 C51 C55 F37 31.4(6) . .
C52 C51 C55 F37 -151.3(4) . .
C50 C51 C55 F38 152.9(4) . .
C52 C51 C55 F38 -29.8(5) . .
C50 C51 C55 F39 -89.1(5) . .
C52 C51 C55 F39 88.2(5) . .
C52 C53 C56 F41 89.1(4) . .
C54 C53 C56 F41 -87.2(4) . .
C52 C53 C56 F40 -32.3(5) . .
C54 C53 C56 F40 151.5(3) . .
C52 C53 C56 F42 -152.2(4) . .
C54 C53 C56 F42 31.6(5) . .
C62 C57 C58 C59 2.9(5) . .
B2 C57 C58 C59 -172.5(3) . .
C57 C58 C59 C60 -2.1(6) . .
C57 C58 C59 C63 175.3(3) . .
C58 C59 C60 C61 0.1(5) . .
C63 C59 C60 C61 -177.3(3) . .
C59 C60 C61 C62 0.8(5) . .
C59 C60 C61 C64 -178.1(3) . .
C60 C61 C62 C57 0.2(6) . .
C64 C61 C62 C57 179.1(3) . .
C58 C57 C62 C61 -2.0(5) . .
B2 C57 C62 C61 173.5(3) . .
C60 C59 C63 F43 -122.8(4) . .
C58 C59 C63 F43 59.7(5) . .
C60 C59 C63 F45 -0.4(5) . .
C58 C59 C63 F45 -177.9(3) . .
C60 C59 C63 F44 118.3(4) . .
C58 C59 C63 F44 -59.2(5) . .
C60 C61 C64 F47 -123.6(4) . .
C62 C61 C64 F47 57.5(5) . .
C60 C61 C64 F46 -2.8(5) . .
C62 C61 C64 F46 178.3(3) . .
C60 C61 C64 F48 116.3(4) . .
C62 C61 C64 F48 -62.6(5) . .
S1 C65 C66 O1 -63.8(4) . .
Rb1 C65 C66 O1 -3.9(3) . .
O1 C67 C68 O2 -54.2(5) . .
O2 C69 C70 S2 -58.8(4) . .
S2 C71 C72 O3 -64.1(4) . .
O3 C73A C74A O4A -48(3) . .
O4A C75A C76A S1 -54.6(13) . .
O3 C73B C74B O4B -61(3) . .
O3 C73B C74B Rb1 -6(2) . .
O4B C75B C76B S1 59.0(18) . .
S3 C78 C79 O5 -73.7(4) . .
O5 C80 C81 O6 63.0(5) . .
Rb2 C80 C81 O6 30.8(3) . .
O5 C80 C81 Rb2 32.2(3) . .
S3 C77 C82 O6 -72.7(4) 2_665 .
S4 C86 C87 O7 -69.9(4) . .
Rb3 C86 C87 O7 -17.0(3) . .
O7 C88A C89A O8A 65.5(18) . .
S4 C85A C90A O8A 65.4(14) 2 .
O7 C88B C89B O8B 56.4(12) . .
S4 C85B C90B O8B -70.2(7) 2 .
C26 C25 B1 C1 158.8(3) . .
C30 C25 B1 C1 -30.9(4) . .
C26 C25 B1 C9 -80.7(4) . .
C30 C25 B1 C9 89.6(4) . .
C26 C25 B1 C17 38.3(4) . .
C30 C25 B1 C17 -151.5(3) . .
C6 C1 B1 C25 -100.3(4) . .
C2 C1 B1 C25 74.3(4) . .
C6 C1 B1 C9 141.9(3) . .
C2 C1 B1 C9 -43.5(5) . .
C6 C1 B1 C17 21.5(5) . .
C2 C1 B1 C17 -163.8(3) . .
C10 C9 B1 C25 25.4(4) . .
C14 C9 B1 C25 -155.8(3) . .
C10 C9 B1 C1 145.7(3) . .
C14 C9 B1 C1 -35.6(5) . .
C10 C9 B1 C17 -94.5(4) . .
C14 C9 B1 C17 84.3(4) . .
C18 C17 B1 C25 -146.0(3) . .
C22 C17 B1 C25 38.5(4) . .
C18 C17 B1 C1 92.4(4) . .
C22 C17 B1 C1 -83.1(4) . .
C18 C17 B1 C9 -28.9(4) . .
C22 C17 B1 C9 155.7(3) . .
C54 C49 B2 C57 135.1(3) . .
C50 C49 B2 C57 -49.1(5) . .
C54 C49 B2 C41 -103.6(4) . .
C50 C49 B2 C41 72.2(4) . .
C54 C49 B2 C33 16.2(5) . .
C50 C49 B2 C33 -168.0(3) . .
C58 C57 B2 C49 -40.1(5) . .
C62 C57 B2 C49 144.8(3) . .
C58 C57 B2 C41 -162.0(3) . .
C62 C57 B2 C41 22.9(5) . .
C58 C57 B2 C33 78.8(4) . .
C62 C57 B2 C33 -96.3(4) . .
C46 C41 B2 C49 -22.3(5) . .
C42 C41 B2 C49 162.9(3) . .
C46 C41 B2 C57 99.8(4) . .
C42 C41 B2 C57 -74.9(4) . .
C46 C41 B2 C33 -141.7(3) . .
C42 C41 B2 C33 43.6(4) . .
C38 C33 B2 C49 -87.9(4) . .
C34 C33 B2 C49 89.4(4) . .
C38 C33 B2 C57 151.7(3) . .
C34 C33 B2 C57 -30.9(4) . .
C38 C33 B2 C41 32.5(4) . .
C34 C33 B2 C41 -150.2(3) . .
C68 C67 O1 C66 -169.4(4) . .
C68 C67 O1 Rb1 13.2(5) . .
C65 C66 O1 C67 -171.3(4) . .
C65 C66 O1 Rb1 6.0(5) . .
C67 C68 O2 C69 -68.5(5) . .
C67 C68 O2 Rb1 64.5(4) . .
C70 C69 O2 C68 -165.6(3) . .
C70 C69 O2 Rb1 67.3(4) . .
C74B C73B O3 C72 -175.8(16) . .
C74B C73B O3 C73A -34(9) . .
C74B C73B O3 Rb1 9(3) . .
C71 C72 O3 C73B -162.0(17) . .
C71 C72 O3 C73A -171.3(15) . .
C71 C72 O3 Rb1 13.5(4) . .
C74A C73A O3 C73B 150(13) . .
C74A C73A O3 C72 -168.0(15) . .
C74A C73A O3 Rb1 8(3) . .
C73A C74A O4A C75A -71.7(16) . .
C73A C74A O4A Rb1 60.5(15) . .
C76A C75A O4A C74A -163.4(13) . .
C76A C75A O4A Rb1 70.9(11) . .
C73B C74B O4B C75B -170.9(16) . .
Rb1 C74B O4B C75B 112.2(12) . .
C73B C74B O4B Rb1 76.9(17) . .
C76B C75B O4B C74B 172.0(16) . .
C76B C75B O4B Rb1 -78.9(13) . .
C78 C79 O5 C80 179.7(3) . .
C78 C79 O5 Rb2 37.4(4) . .
C81 C80 O5 C79 167.2(3) . .
Rb2 C80 O5 C79 -145.3(4) . .
C81 C80 O5 Rb2 -47.6(4) . .
C80 C81 O6 C82 164.5(3) . .
Rb2 C81 O6 C82 -150.0(4) . .
C80 C81 O6 Rb2 -45.5(4) . .
C77 C82 O6 C81 -178.3(3) . .
C77 C82 O6 Rb2 34.4(4) . .
C89B C88B O7 C87 164.0(7) . .
C89B C88B O7 C88A -45(4) . .
C89B C88B O7 Rb3 -36.8(13) . .
C86 C87 O7 C88B -173.5(8) . .
C86 C87 O7 C88A 177.4(9) . .
C86 C87 O7 Rb3 27.3(5) . .
C89A C88A O7 C88B 146(5) . .
C89A C88A O7 C87 179.1(11) . .
C89A C88A O7 Rb3 -26.8(15) . .
C88A C89A O8A C90A 162.3(13) . .
C88A C89A O8A Rb3 -61.8(14) . .
C85A C90A O8A C89A 70.3(16) . .
C85A C90A O8A Rb3 -58.3(14) . .
C88B C89B O8B C90B 162.9(8) . .
C88B C89B O8B Rb3 -49.1(10) . .
C85B C90B O8B C89B 175.5(8) . .
C85B C90B O8B Rb3 30.7(8) . .
F9 C15 F7 Rb1 -121.1(2) . .
F8 C15 F7 Rb1 -7.9(3) . .
C11 C15 F7 Rb1 116.0(3) . .
F9 C15 F8 Rb1 119.5(3) . .
F7 C15 F8 Rb1 6.6(3) . .
C11 C15 F8 Rb1 -115.9(3) . .
F22B C32 F23A Rb2 170.3(12) . .
F22A C32 F23A Rb2 -168.9(8) . .
F24B C32 F23A Rb2 58.9(10) . .
F23B C32 F23A Rb2 -125(2) . .
F24A C32 F23A Rb2 82.7(10) . .
C29 C32 F23A Rb2 -45.2(9) . .
F22B C32 F23B Rb2 158.6(10) . .
F22A C32 F23B Rb2 174.5(7) . .
F23A C32 F23B Rb2 35.5(16) . .
F24B C32 F23B Rb2 39.7(9) . .
F24A C32 F23B Rb2 70.7(10) . .
C29 C32 F23B Rb2 -74.9(6) . .
F22B C32 F24B Rb2 -145.2(10) . .
F22A C32 F24B Rb2 -136.1(10) . .
F23A C32 F24B Rb2 -34.3(5) . .
F23B C32 F24B Rb2 -36.2(7) . .
F24A C32 F24B Rb2 -175.6(10) . .
C29 C32 F24B Rb2 78.3(4) . .
F36B C48 F34A Rb3 155.5(11) . .
F35B C48 F34A Rb3 52.6(16) . .
F36A C48 F34A Rb3 166.9(13) . .
F34B C48 F34A Rb3 -143.2(18) . .
F35A C48 F34A Rb3 68.1(15) . .
C45 C48 F34A Rb3 -54.3(18) . .
F36B C48 F34B Rb3 150.9(7) . .
F34A C48 F34B Rb3 18.7(8) . .
F35B C48 F34B Rb3 34.3(6) . .
F36A C48 F34B Rb3 154.3(9) . .
F35A C48 F34B Rb3 60.3(8) . .
C45 C48 F34B Rb3 -89.5(3) . .
F36B C48 F35B Rb3 -147.4(7) . .
F34A C48 F35B Rb3 -27.3(6) . .
F36A C48 F35B Rb3 -134.4(12) . .
F34B C48 F35B Rb3 -37.3(5) . .
F35A C48 F35B Rb3 -177.1(18) . .
C45 C48 F35B Rb3 84.7(5) . .
F38 C55 F37 Rb1 69.4(6) . .
F39 C55 F37 Rb1 -42.5(6) . .
C51 C55 F37 Rb1 -165.5(3) . .
F43 C63 F44 Rb1 22.4(3) . 2_656
F45 C63 F44 Rb1 -90.1(3) . 2_656
C59 C63 F44 Rb1 146.7(2) . 2_656
C75B C76B S1 C65 -101.6(15) . .
C75B C76B S1 C76A -86(5) . .
C75B C76B S1 Rb1 -8.7(18) . .
C66 C65 S1 C76B -177.3(7) . .
Rb1 C65 S1 C76B 108.0(6) . .
C66 C65 S1 C76A 179.6(6) . .
Rb1 C65 S1 C76A 105.0(5) . .
C66 C65 S1 Rb1 74.7(3) . .
C75A C76A S1 C76B 125(5) . .
C75A C76A S1 C65 -70.4(11) . .
C75A C76A S1 Rb1 18.5(12) . .
C72 C71 S2 C70 179.1(3) . .
C72 C71 S2 Rb1 72.1(3) . .
C69 C70 S2 C71 -70.4(4) . .
C69 C70 S2 Rb1 25.0(3) . .
C79 C78 S3 C77 156.8(3) . 2_665
C79 C78 S3 Rb2 62.7(3) . .
C87 C86 S4 C85A 168.4(6) . 2
Rb3 C86 S4 C85A 104.6(6) . 2
C87 C86 S4 C85B 156.9(4) . 2
Rb3 C86 S4 C85B 93.1(3) . 2
C87 C86 S4 Rb3 63.8(3) . .
