#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326544.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_4326544
loop_
_publ_author_name
'Timothy J. Boyle'
'Leigh Anna M. Steele'
'Alia M. Saad'
'Mark A. Rodriguez'
'Todd M. Alam'
'Sarah K. McIntyre'
_publ_section_title
;
 Structural Diversity in a Series of Alkyl-Substituted Cesium Aryloxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10363
_journal_page_last               10370
_journal_paper_doi               10.1021/ic201438s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C50 H65 Cs2 O5'
_chemical_formula_weight         1011.84
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.199(2)
_cell_angle_beta                 108.397(2)
_cell_angle_gamma                106.231(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2711(13)
_cell_length_b                   12.7492(14)
_cell_length_c                   17.1160(18)
_cell_measurement_temperature    154(2)
_cell_volume                     2416.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      154(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'phi and omega 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  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         15142
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0414P)²+5.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                14443
_reflns_number_total             15142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201438s_si_001_3.cif
_cod_data_source_block           6jn012s
_cod_database_code               4326544
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs1 Cs 0.46054(7) 0.53482(7) 0.87422(4) 0.05301(11) Uani 1 1 d .
Cs2 Cs 0.38350(3) 0.51857(3) 0.47908(2) 0.04306(13) Uani 1 1 d .
Cs3 Cs 0.45849(6) 0.03247(5) 0.37248(4) 0.04109(9) Uani 1 1 d .
Cs4 Cs 0.52731(3) 0.53886(3) 0.27398(2) 0.04623(14) Uani 1 1 d .
O1 O 0.2673(5) 0.2822(5) 0.7510(4) 0.0439(14) Uani 1 1 d .
O2 O 0.6330(4) 0.5945(4) 1.0596(3) 0.0308(11) Uani 1 1 d .
O3 O 0.4273(5) 0.5292(4) 0.0761(3) 0.0395(12) Uani 1 1 d .
O4 O 0.6498(5) 0.7714(4) 0.9943(3) 0.0380(12) Uani 1 1 d .
O5 O 0.2829(4) 0.4626(4) 0.6910(3) 0.0306(11) Uani 1 1 d .
O6 O 0.4930(5) 0.5373(5) 0.6748(4) 0.0472(15) Uani 1 1 d .
O7 O 0.4143(5) 0.6765(4) 0.3543(4) 0.0401(13) Uani 1 1 d .
O8 O 0.6314(5) 0.7798(4) 0.4086(3) 0.0518(13) Uani 1 1 d .
O9 O 0.2942(5) 0.2920(4) 0.2989(4) 0.0588(15) Uani 1 1 d .
O10 O 0.4974(5) 0.3784(4) 0.4009(3) 0.0395(13) Uani 1 1 d .
C1 C 0.1595(7) 0.2241(7) 0.7555(5) 0.0378(18) Uani 1 1 d .
C2 C 0.1458(7) 0.1169(6) 0.7806(4) 0.0332(16) Uani 1 1 d .
C3 C 0.0380(7) 0.0669(7) 0.7892(5) 0.0405(19) Uani 1 1 d .
H3 H 0.0278 -0.0024 0.8092 0.049 Uiso 1 1 calc R
C4 C -0.0582(7) 0.1089(7) 0.7713(5) 0.0436(18) Uani 1 1 d .
H4 H -0.1316 0.0685 0.7781 0.052 Uiso 1 1 calc R
C5 C -0.0460(7) 0.2103(8) 0.7432(5) 0.049(2) Uani 1 1 d .
H5 H -0.1112 0.2404 0.7291 0.059 Uiso 1 1 calc R
C6 C 0.0665(7) 0.2681(7) 0.7361(5) 0.0404(18) Uani 1 1 d .
H6 H 0.0773 0.3384 0.7176 0.048 Uiso 1 1 calc R
C7 C 0.2477(7) 0.0648(6) 0.7982(5) 0.0377(18) Uani 1 1 d .
C8 C 0.3605(8) 0.1414(7) 0.8739(5) 0.046(2) Uani 1 1 d .
H8A H 0.3898 0.2140 0.8576 0.069 Uiso 1 1 calc R
H8B H 0.4251 0.1071 0.8883 0.069 Uiso 1 1 calc R
H8C H 0.3355 0.1501 0.9222 0.069 Uiso 1 1 calc R
C9 C 0.2870(8) 0.0549(7) 0.7237(5) 0.0435(18) Uani 1 1 d .
H9A H 0.2190 0.0069 0.6773 0.065 Uiso 1 1 calc R
H9B H 0.3536 0.0231 0.7379 0.065 Uiso 1 1 calc R
H9C H 0.3137 0.1281 0.7077 0.065 Uiso 1 1 calc R
C10 C 0.2090(9) -0.0523(7) 0.8223(6) 0.051(2) Uani 1 1 d .
H10A H 0.1854 -0.0482 0.8717 0.076 Uiso 1 1 calc R
H10B H 0.2767 -0.0827 0.8345 0.076 Uiso 1 1 calc R
H10C H 0.1406 -0.1001 0.7761 0.076 Uiso 1 1 calc R
C11 C 0.7055(6) 0.6026(6) 1.1396(4) 0.0274(14) Uani 1 1 d .
C12 C 0.7459(7) 0.5169(6) 1.1708(5) 0.0335(16) Uani 1 1 d .
C13 C 0.8130(8) 0.5284(7) 1.2570(5) 0.042(2) Uani 1 1 d .
H13 H 0.8396 0.4691 1.2790 0.050 Uiso 1 1 calc R
C14 C 0.8388(7) 0.6204(8) 1.3071(6) 0.051(2) Uani 1 1 d .
H14 H 0.8802 0.6252 1.3649 0.061 Uiso 1 1 calc R
C15 C 0.8049(7) 0.7116(6) 1.2749(5) 0.0381(17) Uani 1 1 d .
H15 H 0.8282 0.7794 1.3099 0.046 Uiso 1 1 calc R
C16 C 0.7359(7) 0.7000(7) 1.1900(5) 0.0391(18) Uani 1 1 d .
H16 H 0.7104 0.7597 1.1676 0.047 Uiso 1 1 calc R
C17 C 0.7228(8) 0.4078(6) 1.1131(6) 0.044(2) Uani 1 1 d .
C18 C 0.7774(9) 0.4375(8) 1.0456(7) 0.062(3) Uani 1 1 d .
H18A H 0.7616 0.3705 1.0084 0.093 Uiso 1 1 calc R
H18B H 0.8647 0.4725 1.0711 0.093 Uiso 1 1 calc R
H18C H 0.7411 0.4887 1.0136 0.093 Uiso 1 1 calc R
C19 C 0.5870(8) 0.3470(7) 1.0725(6) 0.047(2) Uani 1 1 d .
H19A H 0.5749 0.2857 1.0311 0.071 Uiso 1 1 calc R
H19B H 0.5458 0.3983 1.0452 0.071 Uiso 1 1 calc R
H19C H 0.5538 0.3183 1.1152 0.071 Uiso 1 1 calc R
C20 C 0.7797(12) 0.3250(10) 1.1619(9) 0.089(4) Uani 1 1 d .
H20A H 0.7423 0.3023 1.2039 0.134 Uiso 1 1 calc R
H20B H 0.8667 0.3604 1.1893 0.134 Uiso 1 1 calc R
H20C H 0.7662 0.2600 1.1234 0.134 Uiso 1 1 calc R
C21 C 0.3431(7) 0.5771(7) 0.0321(4) 0.0383(18) Uani 1 1 d .
C22 C 0.2228(8) 0.5132(7) 0.0019(5) 0.044(2) Uani 1 1 d .
C23 C 0.1455(8) 0.5731(10) -0.0439(6) 0.062(3) Uani 1 1 d .
H23 H 0.0617 0.5345 -0.0679 0.074 Uiso 1 1 calc R
C24 C 0.1822(12) 0.6785(14) -0.0553(7) 0.094(5) Uani 1 1 d .
H24 H 0.1254 0.7107 -0.0882 0.112 Uiso 1 1 calc R
C25 C 0.3062(10) 0.7437(9) -0.0185(6) 0.058(2) Uani 1 1 d .
H25 H 0.3324 0.8199 -0.0233 0.070 Uiso 1 1 calc R
C26 C 0.3843(8) 0.6918(7) 0.0234(6) 0.047(2) Uani 1 1 d .
H26 H 0.4677 0.7318 0.0475 0.057 Uiso 1 1 calc R
C27 C 0.1797(8) 0.3939(8) 0.0094(6) 0.057(2) Uani 1 1 d D
C28 C 0.2317(10) 0.3287(10) -0.0395(8) 0.086(4) Uani 1 1 d .
H28A H 0.3197 0.3504 -0.0133 0.129 Uiso 1 1 calc R
H28B H 0.2112 0.3447 -0.0969 0.129 Uiso 1 1 calc R
H28C H 0.1974 0.2495 -0.0392 0.129 Uiso 1 1 calc R
C29 C 0.0433(10) 0.3469(11) -0.0285(12) 0.126(6) Uani 1 1 d .
H29A H 0.0174 0.2716 -0.0157 0.189 Uiso 1 1 calc R
H29B H 0.0187 0.3457 -0.0889 0.189 Uiso 1 1 calc R
H29C H 0.0059 0.3929 -0.0053 0.189 Uiso 1 1 calc R
C30 C 0.2201(11) 0.3803(9) 0.1011(8) 0.093(4) Uani 1 1 d D
H30A H 0.200(5) 0.432(4) 0.1343(11) 0.10(4) Uiso 1 1 d D
H30B H 0.180(4) 0.305(2) 0.1095(15) 0.17(7) Uiso 1 1 d D
H30C H 0.3082(15) 0.394(5) 0.1245(14) 0.042(19) Uiso 1 1 d D
C31 C 0.7594(6) 0.8287(6) 0.9889(4) 0.0335(16) Uani 1 1 d .
C32 C 0.8540(8) 0.7783(8) 1.0062(5) 0.047(2) Uani 1 1 d .
H32 H 0.8422 0.7077 1.0241 0.056 Uiso 1 1 calc R
C33 C 0.9599(7) 0.8321(8) 0.9966(5) 0.049(2) Uani 1 1 d .
H33 H 1.0221 0.7983 1.0081 0.059 Uiso 1 1 calc R
C34 C 0.9797(7) 0.9332(8) 0.9712(5) 0.051(2) Uani 1 1 d .
H34 H 1.0540 0.9674 0.9631 0.061 Uiso 1 1 calc R
C35 C 0.8930(7) 0.9868(7) 0.9569(5) 0.0422(19) Uani 1 1 d .
H35 H 0.9101 1.0596 0.9429 0.051 Uiso 1 1 calc R
C36 C 0.7765(6) 0.9323(6) 0.9633(5) 0.0308(15) Uani 1 1 d .
C37 C 0.6770(7) 0.9887(6) 0.9453(4) 0.0333(16) Uani 1 1 d .
C38 C 0.5681(7) 0.9251(6) 0.8746(5) 0.0398(18) Uani 1 1 d .
H38A H 0.5882 0.9240 0.8236 0.060 Uiso 1 1 calc R
H38B H 0.5044 0.9599 0.8676 0.060 Uiso 1 1 calc R
H38C H 0.5396 0.8493 0.8859 0.060 Uiso 1 1 calc R
C39 C 0.6444(8) 1.0012(7) 1.0258(6) 0.0448(19) Uani 1 1 d .
H39A H 0.5808 1.0367 1.0151 0.067 Uiso 1 1 calc R
H39B H 0.7162 1.0465 1.0710 0.067 Uiso 1 1 calc R
H39C H 0.6157 0.9282 1.0416 0.067 Uiso 1 1 calc R
C40 C 0.7170(9) 1.1041(8) 0.9230(6) 0.054(2) Uani 1 1 d .
H40A H 0.7386 1.1002 0.8728 0.081 Uiso 1 1 calc R
H40B H 0.7872 1.1501 0.9690 0.081 Uiso 1 1 calc R
H40C H 0.6509 1.1363 0.9128 0.081 Uiso 1 1 calc R
C41 C 0.2115(6) 0.4556(5) 0.6137(4) 0.0284(15) Uani 1 1 d .
C42 C 0.1678(6) 0.5478(6) 0.5839(5) 0.0328(16) Uani 1 1 d .
C43 C 0.1064(8) 0.5352(8) 0.5011(6) 0.047(2) Uani 1 1 d .
H43 H 0.0832 0.5958 0.4787 0.056 Uiso 1 1 calc R
C44 C 0.0734(8) 0.4330(8) 0.4435(5) 0.048(2) Uani 1 1 d .
H44 H 0.0273 0.4277 0.3864 0.057 Uiso 1 1 calc R
C45 C 0.1094(8) 0.3481(8) 0.4731(6) 0.051(2) Uani 1 1 d .
H45 H 0.0895 0.2819 0.4371 0.061 Uiso 1 1 calc R
C46 C 0.1749(7) 0.3576(6) 0.5554(5) 0.0319(16) Uani 1 1 d .
H46 H 0.1977 0.2956 0.5754 0.038 Uiso 1 1 calc R
C47 C 0.1899(8) 0.6462(7) 0.6438(6) 0.0425(19) Uani 1 1 d .
C48 C 0.1226(9) 0.7249(8) 0.5994(7) 0.059(3) Uani 1 1 d .
H48A H 0.1523 0.7502 0.5544 0.089 Uiso 1 1 calc R
H48B H 0.1371 0.7887 0.6394 0.089 Uiso 1 1 calc R
H48C H 0.0359 0.6859 0.5763 0.089 Uiso 1 1 calc R
C49 C 0.3251(8) 0.7103(7) 0.6799(7) 0.052(2) Uani 1 1 d .
H49A H 0.3680 0.6658 0.7154 0.078 Uiso 1 1 calc R
H49B H 0.3366 0.7796 0.7128 0.078 Uiso 1 1 calc R
H49C H 0.3569 0.7264 0.6344 0.078 Uiso 1 1 calc R
C50 C 0.1408(9) 0.6112(8) 0.7132(7) 0.056(2) Uani 1 1 d .
H50A H 0.0565 0.5646 0.6891 0.084 Uiso 1 1 calc R
H50B H 0.1453 0.6768 0.7474 0.084 Uiso 1 1 calc R
H50C H 0.1889 0.5696 0.7479 0.084 Uiso 1 1 calc R
C51 C 0.5798(7) 0.4912(6) 0.7149(5) 0.0367(18) Uani 1 1 d .
C52 C 0.5492(8) 0.3889(7) 0.7333(5) 0.0422(18) Uani 1 1 d .
H52 H 0.4667 0.3457 0.7147 0.051 Uiso 1 1 calc R
C53 C 0.6379(9) 0.3439(8) 0.7801(7) 0.064(3) Uani 1 1 d .
H53 H 0.6149 0.2746 0.7988 0.077 Uiso 1 1 calc R
C54 C 0.7535(10) 0.3990(10) 0.7978(7) 0.075(3) Uani 1 1 d .
H54 H 0.8135 0.3651 0.8225 0.090 Uiso 1 1 calc R
C55 C 0.7876(9) 0.5088(9) 0.7798(7) 0.065(3) Uani 1 1 d .
H55 H 0.8708 0.5491 0.7949 0.078 Uiso 1 1 calc R
C56 C 0.7034(7) 0.5569(8) 0.7417(6) 0.048(2) Uani 1 1 d .
C57 C 0.7405(7) 0.6766(7) 0.7234(6) 0.057(2) Uani 1 1 d D
C58 C 0.6997(9) 0.7483(8) 0.7747(6) 0.061(2) Uani 1 1 d .
H58A H 0.6129 0.7166 0.7637 0.092 Uiso 1 1 calc R
H58B H 0.7164 0.8230 0.7594 0.092 Uiso 1 1 calc R
H58C H 0.7437 0.7515 0.8339 0.092 Uiso 1 1 calc R
C59 C 0.8807(9) 0.7231(10) 0.7486(11) 0.110(5) Uani 1 1 d .
H59A H 0.9177 0.7279 0.8089 0.165 Uiso 1 1 calc R
H59B H 0.9027 0.7967 0.7320 0.165 Uiso 1 1 calc R
H59C H 0.9097 0.6739 0.7205 0.165 Uiso 1 1 calc R
C60 C 0.6870(11) 0.6923(8) 0.6337(6) 0.072(3) Uani 1 1 d D
H60A H 0.5982(14) 0.677(6) 0.6162(18) 0.17(6) Uiso 1 1 d D
H60B H 0.721(5) 0.7689(19) 0.6239(15) 0.06(2) Uiso 1 1 d D
H60C H 0.703(6) 0.642(4) 0.5955(10) 0.19(7) Uiso 1 1 d D
C61 C 0.4035(6) 0.7969(5) 0.4639(4) 0.0420(14) Uani 1 1 d .
H61 H 0.4778 0.7908 0.4996 0.050 Uiso 1 1 calc R
C62 C 0.3486(7) 0.8621(5) 0.4932(4) 0.0482(16) Uani 1 1 d .
H62 H 0.3849 0.9011 0.5480 0.058 Uiso 1 1 calc R
C63 C 0.3529(5) 0.7385(5) 0.3824(4) 0.0363(13) Uani 1 1 d .
C64 C 0.2364(7) 0.8704(5) 0.4401(4) 0.0495(17) Uani 1 1 d .
H64 H 0.1970 0.9154 0.4587 0.059 Uiso 1 1 calc R
C65 C 0.1861(6) 0.8118(5) 0.3612(4) 0.0424(14) Uani 1 1 d .
H65 H 0.1113 0.8181 0.3264 0.051 Uiso 1 1 calc R
C66 C 0.2383(7) 0.7434(6) 0.3290(4) 0.0437(16) Uani 1 1 d .
C67 C 0.1790(7) 0.6843(7) 0.2465(5) 0.0394(18) Uani 1 1 d .
C68 C 0.2565(6) 0.7009(6) 0.1885(4) 0.0474(15) Uani 1 1 d .
H68A H 0.2905 0.7799 0.1875 0.071 Uiso 1 1 calc R
H68B H 0.2056 0.6645 0.1321 0.071 Uiso 1 1 calc R
H68C H 0.3222 0.6687 0.2096 0.071 Uiso 1 1 calc R
C69 C 0.0603(8) 0.7059(8) 0.1926(6) 0.050(2) Uani 1 1 d .
H69A H -0.0023 0.6795 0.2175 0.075 Uiso 1 1 calc R
H69B H 0.0332 0.6666 0.1362 0.075 Uiso 1 1 calc R
H69C H 0.0757 0.7852 0.1902 0.075 Uiso 1 1 calc R
C70 C 0.1432(9) 0.5559(8) 0.2475(7) 0.061(3) Uani 1 1 d .
H70A H 0.2164 0.5338 0.2677 0.092 Uiso 1 1 calc R
H70B H 0.0949 0.5180 0.1910 0.092 Uiso 1 1 calc R
H70C H 0.0958 0.5360 0.2843 0.092 Uiso 1 1 calc R
C71 C 0.6591(5) 0.8663(5) 0.3660(4) 0.0347(12) Uani 1 1 d .
C72 C 0.5835(6) 0.8644(6) 0.2847(4) 0.0405(14) Uani 1 1 d .
H72 H 0.5135 0.8028 0.2596 0.049 Uiso 1 1 calc R
C73 C 0.6100(6) 0.9522(6) 0.2402(4) 0.0460(15) Uani 1 1 d .
H73 H 0.5596 0.9496 0.1847 0.055 Uiso 1 1 calc R
C74 C 0.7113(7) 1.0438(6) 0.2781(5) 0.0537(18) Uani 1 1 d .
H74 H 0.7300 1.1043 0.2489 0.064 Uiso 1 1 calc R
C75 C 0.7837(6) 1.0453(6) 0.3584(4) 0.0451(15) Uani 1 1 d .
H75 H 0.8467 1.1120 0.3840 0.054 Uiso 1 1 calc R
C76 C 0.7742(11) 0.9601(8) 0.4052(6) 0.063(3) Uani 1 1 d .
C77 C 0.8474(7) 0.9640(6) 0.4990(5) 0.0421(18) Uani 1 1 d .
C78 C 0.7546(12) 0.9662(9) 0.5442(7) 0.073(3) Uani 1 1 d .
H78A H 0.6856 0.8989 0.5239 0.110 Uiso 1 1 calc R
H78B H 0.7266 1.0307 0.5326 0.110 Uiso 1 1 calc R
H78C H 0.7938 0.9705 0.6043 0.110 Uiso 1 1 calc R
C79 C 0.8964(8) 0.8668(7) 0.5121(6) 0.061(2) Uani 1 1 d .
H79A H 0.9488 0.8679 0.4790 0.091 Uiso 1 1 calc R
H79B H 0.8291 0.7979 0.4947 0.091 Uiso 1 1 calc R
H79C H 0.9429 0.8716 0.5711 0.091 Uiso 1 1 calc R
C80 C 0.9566(8) 1.0658(8) 0.5283(8) 0.077(3) Uani 1 1 d .
H80A H 0.9990 1.0691 0.5879 0.116 Uiso 1 1 calc R
H80B H 0.9307 1.1317 0.5187 0.116 Uiso 1 1 calc R
H80C H 1.0110 1.0627 0.4975 0.116 Uiso 1 1 calc R
C81 C 0.2925(6) 0.2058(5) 0.2470(4) 0.0416(14) Uani 1 1 d .
C82 C 0.1803(10) 0.1111(8) 0.2099(6) 0.059(3) Uani 1 1 d .
C83 C 0.1957(7) 0.0300(6) 0.1662(5) 0.0531(17) Uani 1 1 d .
H83 H 0.1292 -0.0357 0.1467 0.064 Uiso 1 1 calc R
C84 C 0.3012(7) 0.0304(6) 0.1453(5) 0.0552(18) Uani 1 1 d .
H84 H 0.3029 -0.0303 0.1122 0.066 Uiso 1 1 calc R
C85 C 0.4008(6) 0.1258(5) 0.1768(4) 0.0443(15) Uani 1 1 d .
H85 H 0.4714 0.1319 0.1632 0.053 Uiso 1 1 calc R
C86 C 0.3975(6) 0.2116(6) 0.2278(4) 0.0459(15) Uani 1 1 d .
H86 H 0.4667 0.2747 0.2499 0.055 Uiso 1 1 calc R
C87 C 0.0774(7) 0.1021(7) 0.2409(6) 0.046(2) Uani 1 1 d .
C88 C -0.0253(9) -0.0081(8) 0.1997(8) 0.071(3) Uani 1 1 d .
H88A H 0.0019 -0.0704 0.2203 0.106 Uiso 1 1 calc R
H88B H -0.0454 -0.0148 0.1392 0.106 Uiso 1 1 calc R
H88C H -0.0969 -0.0084 0.2137 0.106 Uiso 1 1 calc R
C89 C 0.0282(9) 0.2009(9) 0.2167(10) 0.098(5) Uani 1 1 d .
H89A H -0.0404 0.1956 0.2357 0.147 Uiso 1 1 calc R
H89B H 0.0019 0.1989 0.1562 0.147 Uiso 1 1 calc R
H89C H 0.0921 0.2704 0.2431 0.147 Uiso 1 1 calc R
C90 C 0.1185(12) 0.1029(9) 0.3316(6) 0.079(4) Uani 1 1 d .
H90A H 0.1348 0.0335 0.3446 0.118 Uiso 1 1 calc R
H90B H 0.0555 0.1111 0.3529 0.118 Uiso 1 1 calc R
H90C H 0.1923 0.1648 0.3576 0.118 Uiso 1 1 calc R
C91 C 0.5071(6) 0.3129(5) 0.4643(4) 0.0401(13) Uani 1 1 d .
C92 C 0.4043(7) 0.2520(6) 0.4832(4) 0.0482(16) Uani 1 1 d .
H92 H 0.3289 0.2631 0.4553 0.058 Uiso 1 1 calc R
C93 C 0.4080(7) 0.1769(6) 0.5406(5) 0.0536(18) Uani 1 1 d .
H93 H 0.3367 0.1375 0.5505 0.064 Uiso 1 1 calc R
C94 C 0.5160(7) 0.1609(6) 0.5822(4) 0.0545(18) Uani 1 1 d .
H94 H 0.5200 0.1085 0.6201 0.065 Uiso 1 1 calc R
C95 C 0.6220(7) 0.2235(5) 0.5682(4) 0.0466(15) Uani 1 1 d .
H95 H 0.6965 0.2126 0.5987 0.056 Uiso 1 1 calc R
C96 C 0.6226(6) 0.2997(5) 0.5123(4) 0.0448(15) Uani 1 1 d .
C97 C 0.7400(8) 0.3689(7) 0.5005(5) 0.0411(19) Uani 1 1 d .
C98 C 0.7283(8) 0.3238(7) 0.4084(5) 0.0547(19) Uani 1 1 d .
H98A H 0.6524 0.3275 0.3686 0.082 Uiso 1 1 calc R
H98B H 0.7291 0.2471 0.4062 0.082 Uiso 1 1 calc R
H98C H 0.7962 0.3692 0.3941 0.082 Uiso 1 1 calc R
C99 C 0.7622(9) 0.4882(7) 0.5049(6) 0.053(2) Uani 1 1 d .
H99A H 0.7721 0.5190 0.5610 0.080 Uiso 1 1 calc R
H99B H 0.6936 0.5035 0.4644 0.080 Uiso 1 1 calc R
H99C H 0.8358 0.5220 0.4923 0.080 Uiso 1 1 calc R
C01 C 0.8496(8) 0.3446(8) 0.5572(6) 0.051(2) Uani 1 1 d .
H01A H 0.9210 0.3844 0.5440 0.076 Uiso 1 1 calc R
H01B H 0.8378 0.2651 0.5491 0.076 Uiso 1 1 calc R
H01C H 0.8613 0.3684 0.6151 0.076 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O5 Cs1 O2 176.97(16) . .
O5 Cs1 O4 137.09(13) . .
O2 Cs1 O4 45.90(12) . .
O5 Cs1 C21 118.58(16) . 1_556
O2 Cs1 C21 60.63(15) . 1_556
O4 Cs1 C21 73.87(17) . 1_556
O5 Cs1 O1 44.25(12) . .
O2 Cs1 O1 132.76(12) . .
O4 Cs1 O1 178.39(16) . .
C21 Cs1 O1 106.38(17) 1_556 .
O5 Cs1 O6 45.09(13) . .
O2 Cs1 O6 136.57(12) . .
O4 Cs1 O6 108.08(13) . .
C21 Cs1 O6 158.09(14) 1_556 .
O1 Cs1 O6 72.31(13) . .
O5 Cs1 O3 134.78(12) . 1_556
O2 Cs1 O3 43.52(12) . 1_556
O4 Cs1 O3 72.40(12) . 1_556
C21 Cs1 O3 22.27(15) 1_556 1_556
O1 Cs1 O3 107.20(13) . 1_556
O6 Cs1 O3 179.40(17) . 1_556
O5 Cs1 C26 119.50(18) . 1_556
O2 Cs1 C26 61.08(18) . 1_556
O4 Cs1 C26 56.23(16) . 1_556
C21 Cs1 C26 22.88(18) 1_556 1_556
O1 Cs1 C26 124.45(17) . 1_556
O6 Cs1 C26 141.84(15) . 1_556
O3 Cs1 C26 38.73(15) 1_556 1_556
O7 Cs2 O10 88.46(14) . .
O7 Cs2 O6 134.22(15) . .
O10 Cs2 O6 108.86(15) . .
O7 Cs2 O9 85.49(14) . .
O10 Cs2 O9 40.20(12) . .
O6 Cs2 O9 134.75(14) . .
O7 Cs2 C60 89.71(17) . .
O10 Cs2 C60 92.94(19) . .
O6 Cs2 C60 48.70(16) . .
O9 Cs2 C60 132.90(18) . .
O7 Cs2 H60A 91.1(7) . .
O10 Cs2 H60A 103.6(10) . .
O6 Cs2 H60A 44.3(6) . .
O9 Cs2 H60A 143.6(9) . .
C60 Cs2 H60A 10.7(9) . .
C62 Cs3 C61 23.32(15) 1_545 1_545
C62 Cs3 C64 24.00(17) 1_545 1_545
C61 Cs3 C64 40.87(15) 1_545 1_545
C62 Cs3 C72 99.74(16) 1_545 1_545
C61 Cs3 C72 76.47(15) 1_545 1_545
C64 Cs3 C72 109.77(16) 1_545 1_545
C62 Cs3 C73 122.26(16) 1_545 1_545
C61 Cs3 C73 99.02(15) 1_545 1_545
C64 Cs3 C73 129.62(16) 1_545 1_545
C72 Cs3 C73 22.55(15) 1_545 1_545
C62 Cs3 C63 40.62(14) 1_545 1_545
C61 Cs3 C63 22.84(14) 1_545 1_545
C64 Cs3 C63 46.66(14) 1_545 1_545
C72 Cs3 C63 63.28(15) 1_545 1_545
C73 Cs3 C63 84.46(14) 1_545 1_545
C62 Cs3 C65 39.89(16) 1_545 1_545
C61 Cs3 C65 45.51(15) 1_545 1_545
C64 Cs3 C65 22.06(15) 1_545 1_545
C72 Cs3 C65 95.70(16) 1_545 1_545
C73 Cs3 C65 111.73(15) 1_545 1_545
C63 Cs3 C65 38.59(14) 1_545 1_545
C62 Cs3 C71 88.83(15) 1_545 1_545
C61 Cs3 C71 66.46(14) 1_545 1_545
C64 Cs3 C71 106.13(14) 1_545 1_545
C72 Cs3 C71 22.28(14) 1_545 1_545
C73 Cs3 C71 38.84(13) 1_545 1_545
C63 Cs3 C71 61.72(13) 1_545 1_545
C65 Cs3 C71 99.73(14) 1_545 1_545
C62 Cs3 C66 46.54(15) 1_545 1_545
C61 Cs3 C66 39.40(15) 1_545 1_545
C64 Cs3 C66 39.25(15) 1_545 1_545
C72 Cs3 C66 74.10(16) 1_545 1_545
C73 Cs3 C66 91.13(15) 1_545 1_545
C63 Cs3 C66 22.13(14) 1_545 1_545
C65 Cs3 C66 21.62(14) 1_545 1_545
C71 Cs3 C66 79.39(14) 1_545 1_545
C62 Cs3 C74 132.00(16) 1_545 1_545
C61 Cs3 C74 109.60(15) 1_545 1_545
C64 Cs3 C74 147.21(15) 1_545 1_545
C72 Cs3 C74 37.63(16) 1_545 1_545
C73 Cs3 C74 21.00(16) 1_545 1_545
C63 Cs3 C74 100.54(14) 1_545 1_545
C65 Cs3 C74 132.15(15) 1_545 1_545
C71 Cs3 C74 43.23(14) 1_545 1_545
C66 Cs3 C74 110.94(15) 1_545 1_545
O7 Cs4 O10 87.75(15) . .
O7 Cs4 O3 109.99(14) . .
O10 Cs4 O3 136.78(14) . .
O7 Cs4 O8 44.23(13) . .
O10 Cs4 O8 97.54(13) . .
O3 Cs4 O8 122.98(13) . .
O7 Cs4 C15 107.73(16) . 1_554
O10 Cs4 C15 124.31(17) . 1_554
O3 Cs4 C15 88.47(16) . 1_554
O8 Cs4 C15 66.61(15) . 1_554
O7 Cs4 C14 122.0(2) . 1_554
O10 Cs4 C14 103.93(17) . 1_554
O3 Cs4 C14 99.23(17) . 1_554
O8 Cs4 C14 77.74(19) . 1_554
C15 Cs4 C14 23.3(2) 1_554 1_554
O7 Cs4 C16 112.62(17) . 1_554
O10 Cs4 C16 144.15(16) . 1_554
O3 Cs4 C16 65.36(16) . 1_554
O8 Cs4 C16 80.29(17) . 1_554
C15 Cs4 C16 23.17(19) 1_554 1_554
C14 Cs4 C16 40.39(18) 1_554 1_554
O7 Cs4 C11 132.05(15) . 1_554
O10 Cs4 C11 137.11(16) . 1_554
O3 Cs4 C11 53.38(14) . 1_554
O8 Cs4 C11 102.28(14) . 1_554
C15 Cs4 C11 39.58(16) 1_554 1_554
C14 Cs4 C11 45.85(17) 1_554 1_554
C16 Cs4 C11 22.09(18) 1_554 1_554
O7 Cs4 C13 143.19(18) . 1_554
O10 Cs4 C13 100.82(17) . 1_554
O3 Cs4 C13 88.08(16) . 1_554
O8 Cs4 C13 98.97(17) . 1_554
C15 Cs4 C13 38.82(19) 1_554 1_554
C14 Cs4 C13 21.2(2) 1_554 1_554
C16 Cs4 C13 45.35(18) 1_554 1_554
C11 Cs4 C13 38.89(17) 1_554 1_554
O7 Cs4 C12 150.85(15) . 1_554
O10 Cs4 C12 115.45(15) . 1_554
O3 Cs4 C12 65.85(16) . 1_554
O8 Cs4 C12 111.71(15) . 1_554
C15 Cs4 C12 45.19(17) 1_554 1_554
C14 Cs4 C12 38.6(2) 1_554 1_554
C16 Cs4 C12 38.41(18) 1_554 1_554
C11 Cs4 C12 21.67(16) 1_554 1_554
C13 Cs4 C12 22.28(18) 1_554 1_554
O7 Cs4 O9 86.10(13) . .
O10 Cs4 O9 40.68(13) . .
O3 Cs4 O9 99.70(13) . .
O8 Cs4 O9 120.91(11) . .
C15 Cs4 O9 160.62(15) 1_554 .
C14 Cs4 O9 137.36(17) 1_554 .
C16 Cs4 O9 158.80(17) 1_554 .
C11 Cs4 O9 136.73(14) 1_554 .
C13 Cs4 O9 123.31(16) 1_554 .
C12 Cs4 O9 122.92(14) 1_554 .
O7 Cs4 C30 93.3(2) . .
O10 Cs4 C30 95.23(17) . .
O3 Cs4 C30 46.48(17) . .
O8 Cs4 C30 134.6(2) . .
C15 Cs4 C30 134.86(19) 1_554 .
C14 Cs4 C30 139.9(2) 1_554 .
C16 Cs4 C30 111.8(2) 1_554 .
C11 Cs4 C30 97.18(19) 1_554 .
C13 Cs4 C30 121.0(2) 1_554 .
C12 Cs4 C30 101.4(2) 1_554 .
O9 Cs4 C30 54.84(17) . .
O7 Cs4 H30C 102.8(7) . .
O10 Cs4 H30C 96.2(7) . .
O3 Cs4 H30C 42.5(6) . .
O8 Cs4 H30C 143.3(9) . .
C15 Cs4 H30C 129.1(4) 1_554 .
C14 Cs4 H30C 131.0(6) 1_554 .
C16 Cs4 H30C 106.8(5) 1_554 .
C11 Cs4 H30C 90.1(4) 1_554 .
C13 Cs4 H30C 111.6(6) 1_554 .
C12 Cs4 H30C 92.4(5) 1_554 .
O9 Cs4 H30C 57.2(6) . .
C30 Cs4 H30C 9.6(7) . .
C1 O1 Cs1 125.9(5) . .
C11 O2 Cs1 170.7(4) . .
C21 O3 Cs4 126.0(4) . .
C21 O3 Cs1 75.7(4) . 1_554
Cs4 O3 Cs1 153.39(17) . 1_554
C31 O4 Cs1 125.4(4) . .
C41 O5 Cs1 167.4(4) . .
C51 O6 Cs2 123.5(5) . .
C51 O6 Cs1 79.4(4) . .
Cs2 O6 Cs1 151.33(18) . .
C63 O7 Cs2 91.1(3) . .
C63 O7 Cs4 173.6(4) . .
Cs2 O7 Cs4 92.45(14) . .
C71 O8 Cs4 108.5(4) . .
C81 O9 Cs4 105.1(4) . .
C81 O9 Cs2 163.6(4) . .
Cs4 O9 Cs2 70.90(9) . .
C91 O10 Cs2 92.7(4) . .
C91 O10 Cs4 169.4(4) . .
Cs2 O10 Cs4 91.34(13) . .
O1 C1 C6 119.8(7) . .
O1 C1 C2 118.7(7) . .
C6 C1 C2 121.4(7) . .
C3 C2 C1 115.3(8) . .
C3 C2 C7 123.1(7) . .
C1 C2 C7 121.6(6) . .
C2 C3 C4 125.2(7) . .
C2 C3 H3 117.4 . .
C4 C3 H3 117.4 . .
C5 C4 C3 119.1(7) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 118.1(8) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
C1 C6 C5 120.8(8) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C9 C7 C2 111.9(6) . .
C9 C7 C10 107.5(7) . .
C2 C7 C10 111.5(6) . .
C9 C7 C8 108.8(6) . .
C2 C7 C8 108.3(6) . .
C10 C7 C8 108.8(7) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 C16 117.1(6) . .
O2 C11 C12 122.5(6) . .
C16 C11 C12 120.4(7) . .
O2 C11 Cs4 110.4(4) . 1_556
C16 C11 Cs4 75.4(4) . 1_556
C12 C11 Cs4 83.1(4) . 1_556
C11 C12 C13 119.1(7) . .
C11 C12 C17 121.8(7) . .
C13 C12 C17 119.1(7) . .
C11 C12 Cs4 75.2(4) . 1_556
C13 C12 Cs4 76.3(5) . 1_556
C17 C12 Cs4 120.4(5) . 1_556
C14 C13 C12 121.1(8) . .
C14 C13 Cs4 73.9(5) . 1_556
C12 C13 Cs4 81.4(5) . 1_556
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
Cs4 C13 H13 115.6 1_556 .
C13 C14 C15 120.4(8) . .
C13 C14 Cs4 84.8(5) . 1_556
C15 C14 Cs4 77.5(5) . 1_556
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
Cs4 C14 H14 108.0 1_556 .
C16 C15 C14 118.8(8) . .
C16 C15 Cs4 79.7(5) . 1_556
C14 C15 Cs4 79.2(5) . 1_556
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
Cs4 C15 H15 111.0 1_556 .
C11 C16 C15 120.0(7) . .
C11 C16 Cs4 82.5(4) . 1_556
C15 C16 Cs4 77.1(4) . 1_556
C11 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
Cs4 C16 H16 110.7 1_556 .
C18 C17 C19 109.3(8) . .
C18 C17 C20 108.7(8) . .
C19 C17 C20 106.5(8) . .
C18 C17 C12 108.8(7) . .
C19 C17 C12 111.3(7) . .
C20 C17 C12 112.3(8) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C22 118.2(7) . .
O3 C21 C26 118.1(7) . .
C22 C21 C26 123.6(7) . .
O3 C21 Cs1 82.1(4) . 1_554
C22 C21 Cs1 105.5(5) . 1_554
C26 C21 Cs1 84.6(4) . 1_554
C21 C22 C23 112.2(8) . .
C21 C22 C27 123.9(8) . .
C23 C22 C27 123.7(8) . .
C24 C23 C22 125.2(10) . .
C24 C23 H23 117.4 . .
C22 C23 H23 117.4 . .
C23 C24 C25 120.9(9) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 117.0(10) . .
C26 C25 H25 121.5 . .
C24 C25 H25 121.5 . .
C25 C26 C21 121.0(9) . .
C25 C26 Cs1 109.3(6) . 1_554
C21 C26 Cs1 72.5(4) . 1_554
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
Cs1 C26 H26 88.2 1_554 .
C22 C27 C29 111.8(9) . .
C22 C27 C30 108.6(8) . .
C29 C27 C30 109.7(10) . .
C22 C27 C28 109.2(8) . .
C29 C27 C28 106.4(9) . .
C30 C27 C28 111.1(10) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 Cs4 127.6(6) . .
C27 C30 H30A 111.3(12) . .
Cs4 C30 H30A 76(3) . .
C27 C30 H30B 111.0(12) . .
Cs4 C30 H30B 115.9(18) . .
H30A C30 H30B 107.5(13) . .
C27 C30 H30C 111.8(11) . .
Cs4 C30 H30C 32(3) . .
H30A C30 H30C 107.2(13) . .
H30B C30 H30C 107.9(12) . .
O4 C31 C36 120.2(7) . .
O4 C31 C32 119.3(7) . .
C36 C31 C32 120.5(7) . .
C33 C32 C31 119.5(8) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C34 121.8(8) . .
C32 C33 H33 119.1 . .
C34 C33 H33 119.1 . .
C33 C34 C35 120.8(7) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C34 C35 C36 120.1(8) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C31 C36 C35 117.3(7) . .
C31 C36 C37 121.5(6) . .
C35 C36 C37 121.2(7) . .
C38 C37 C40 106.6(7) . .
C38 C37 C36 111.6(6) . .
C40 C37 C36 112.9(7) . .
C38 C37 C39 110.4(7) . .
C40 C37 C39 106.7(7) . .
C36 C37 C39 108.6(6) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O5 C41 C46 121.0(6) . .
O5 C41 C42 121.3(6) . .
C46 C41 C42 117.6(7) . .
C43 C42 C41 115.6(7) . .
C43 C42 C47 124.3(7) . .
C41 C42 C47 120.1(7) . .
C42 C43 C44 124.2(8) . .
C42 C43 H43 117.9 . .
C44 C43 H43 117.9 . .
C45 C44 C43 118.9(8) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
C44 C45 C46 119.4(9) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
C45 C46 C41 124.0(7) . .
C45 C46 H46 118.0 . .
C41 C46 H46 118.0 . .
C42 C47 C50 110.4(7) . .
C42 C47 C49 110.7(7) . .
C50 C47 C49 110.5(8) . .
C42 C47 C48 110.2(7) . .
C50 C47 C48 106.8(8) . .
C49 C47 C48 108.0(7) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 O6 120.6(7) . .
C52 C51 C56 120.4(8) . .
O6 C51 C56 118.9(7) . .
C51 C52 C53 120.8(9) . .
C51 C52 H52 119.6 . .
C53 C52 H52 119.6 . .
C54 C53 C52 119.5(9) . .
C54 C53 H53 120.2 . .
C52 C53 H53 120.2 . .
C53 C54 C55 119.8(9) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C56 C55 C54 121.0(9) . .
C56 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
C55 C56 C51 117.7(9) . .
C55 C56 C57 121.0(8) . .
C51 C56 C57 121.2(8) . .
C60 C57 C58 106.4(8) . .
C60 C57 C56 115.1(7) . .
C58 C57 C56 109.3(8) . .
C60 C57 C59 107.3(9) . .
C58 C57 C59 108.1(8) . .
C56 C57 C59 110.3(8) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 Cs2 126.2(6) . .
C57 C60 H60A 111.8(11) . .
Cs2 C60 H60A 35(4) . .
C57 C60 H60B 111.9(11) . .
Cs2 C60 H60B 117.8(19) . .
H60A C60 H60B 106.8(13) . .
C57 C60 H60C 111.5(11) . .
Cs2 C60 H60C 72(4) . .
H60A C60 H60C 107.1(13) . .
H60B C60 H60C 107.3(12) . .
C62 C61 C63 122.1(6) . .
C62 C61 Cs3 75.0(3) . 1_565
C63 C61 Cs3 86.5(3) . 1_565
C62 C61 H61 118.9 . .
C63 C61 H61 118.9 . .
Cs3 C61 H61 109.3 1_565 .
C61 C62 C64 119.0(6) . .
C61 C62 Cs3 81.7(4) . 1_565
C64 C62 Cs3 82.6(4) . 1_565
C61 C62 H62 120.5 . .
C64 C62 H62 120.5 . .
Cs3 C62 H62 105.7 1_565 .
O7 C63 C61 120.1(5) . .
O7 C63 C66 120.5(6) . .
C61 C63 C66 119.5(6) . .
O7 C63 Cs3 114.5(4) . 1_565
C61 C63 Cs3 70.7(3) . 1_565
C66 C63 Cs3 85.1(4) . 1_565
C65 C64 C62 118.7(6) . .
C65 C64 Cs3 86.8(4) . 1_565
C62 C64 Cs3 73.4(4) . 1_565
C65 C64 H64 120.6 . .
C62 C64 H64 120.6 . .
Cs3 C64 H64 109.6 1_565 .
C64 C65 C66 124.2(6) . .
C64 C65 Cs3 71.2(4) . 1_565
C66 C65 Cs3 84.4(4) . 1_565
C64 C65 H65 117.9 . .
C66 C65 H65 117.9 . .
Cs3 C65 H65 116.7 1_565 .
C65 C66 C67 120.5(7) . .
C65 C66 C63 116.4(6) . .
C67 C66 C63 123.1(6) . .
C65 C66 Cs3 74.0(4) . 1_565
C67 C66 Cs3 122.0(5) . 1_565
C63 C66 Cs3 72.8(4) . 1_565
C66 C67 C68 115.7(7) . .
C66 C67 C69 117.5(7) . .
C68 C67 C69 103.3(6) . .
C66 C67 C70 111.4(7) . .
C68 C67 C70 102.3(7) . .
C69 C67 C70 105.0(7) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O8 C71 C72 119.8(6) . .
O8 C71 C76 119.6(6) . .
C72 C71 C76 120.6(6) . .
O8 C71 Cs3 106.7(3) . 1_565
C72 C71 Cs3 71.1(3) . 1_565
C76 C71 Cs3 94.9(5) . 1_565
C73 C72 C71 120.7(7) . .
C73 C72 Cs3 83.9(4) . 1_565
C71 C72 Cs3 86.6(3) . 1_565
C73 C72 H72 119.7 . .
C71 C72 H72 119.7 . .
Cs3 C72 H72 99.6 1_565 .
C74 C73 C72 119.5(6) . .
C74 C73 Cs3 90.3(4) . 1_565
C72 C73 Cs3 73.5(3) . 1_565
C74 C73 H73 120.3 . .
C72 C73 H73 120.3 . .
Cs3 C73 H73 106.0 1_565 .
C75 C74 C73 119.2(7) . .
C75 C74 Cs3 85.6(4) . 1_565
C73 C74 Cs3 68.7(4) . 1_565
C75 C74 H74 120.4 . .
C73 C74 H74 120.4 . .
Cs3 C74 H74 115.8 1_565 .
C76 C75 C74 126.6(8) . .
C76 C75 H75 116.7 . .
C74 C75 H75 116.7 . .
C75 C76 C71 112.6(8) . .
C75 C76 C77 127.2(9) . .
C71 C76 C77 118.0(7) . .
C80 C77 C79 105.7(7) . .
C80 C77 C76 110.5(8) . .
C79 C77 C76 111.0(7) . .
C80 C77 C78 111.8(8) . .
C79 C77 C78 114.1(8) . .
C76 C77 C78 103.8(8) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O9 C81 C86 118.5(6) . .
O9 C81 C82 120.2(6) . .
C86 C81 C82 121.2(6) . .
C83 C82 C81 113.1(8) . .
C83 C82 C87 126.2(9) . .
C81 C82 C87 118.7(8) . .
C82 C83 C84 127.9(8) . .
C82 C83 H83 116.1 . .
C84 C83 H83 116.1 . .
C85 C84 C83 116.0(7) . .
C85 C84 H84 122.0 . .
C83 C84 H84 122.0 . .
C86 C85 C84 120.8(6) . .
C86 C85 H85 119.6 . .
C84 C85 H85 119.6 . .
C85 C86 C81 120.6(6) . .
C85 C86 H86 119.7 . .
C81 C86 H86 119.7 . .
C90 C87 C82 109.8(8) . .
C90 C87 C89 111.0(9) . .
C82 C87 C89 108.3(7) . .
C90 C87 C88 108.5(8) . .
C82 C87 C88 110.0(8) . .
C89 C87 C88 109.1(8) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 C90 H90A 109.5 . .
C87 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C87 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O10 C91 C92 121.8(6) . .
O10 C91 C96 121.4(6) . .
C92 C91 C96 116.8(6) . .
C93 C92 C91 123.6(7) . .
C93 C92 H92 118.2 . .
C91 C92 H92 118.2 . .
C94 C93 C92 119.0(6) . .
C94 C93 H93 120.5 . .
C92 C93 H93 120.5 . .
C93 C94 C95 119.4(6) . .
C93 C94 H94 120.3 . .
C95 C94 H94 120.3 . .
C96 C95 C94 123.5(6) . .
C96 C95 H95 118.2 . .
C94 C95 H95 118.2 . .
C95 C96 C91 117.5(6) . .
C95 C96 C97 122.3(6) . .
C91 C96 C97 120.3(6) . .
C99 C97 C01 109.9(8) . .
C99 C97 C96 117.3(8) . .
C01 C97 C96 112.0(7) . .
C99 C97 C98 107.2(7) . .
C01 C97 C98 104.9(7) . .
C96 C97 C98 104.7(7) . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C97 C01 H01A 109.5 . .
C97 C01 H01B 109.5 . .
H01A C01 H01B 109.5 . .
C97 C01 H01C 109.5 . .
H01A C01 H01C 109.5 . .
H01B C01 H01C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O5 3.126(5) .
Cs1 O2 3.131(5) .
Cs1 O4 3.363(6) .
Cs1 C21 3.528(7) 1_556
Cs1 O1 3.535(6) .
Cs1 O6 3.559(6) .
Cs1 O3 3.607(5) 1_556
Cs1 C26 3.683(9) 1_556
Cs2 O7 3.028(5) .
Cs2 O10 3.054(6) .
Cs2 O6 3.163(6) .
Cs2 O9 3.804(5) .
Cs2 C60 3.807(12) .
Cs2 H60A 3.05(5) .
Cs3 C62 3.357(6) 1_545
Cs3 C61 3.438(6) 1_545
Cs3 C64 3.473(7) 1_545
Cs3 C72 3.499(6) 1_545
Cs3 C73 3.629(6) 1_545
Cs3 C63 3.637(6) 1_545
Cs3 C65 3.663(7) 1_545
Cs3 C71 3.692(5) 1_545
Cs3 C66 3.793(7) 1_545
Cs3 C74 3.896(7) 1_545
Cs4 O7 3.045(5) .
Cs4 O10 3.077(5) .
Cs4 O3 3.201(5) .
Cs4 O8 3.432(5) .
Cs4 C15 3.496(7) 1_554
Cs4 C14 3.518(8) 1_554
Cs4 C16 3.528(8) 1_554
Cs4 C11 3.614(6) 1_554
Cs4 C13 3.646(9) 1_554
Cs4 C12 3.711(7) 1_554
Cs4 O9 3.757(5) .
Cs4 C30 3.911(13) .
Cs4 H30C 3.11(3) .
O1 C1 1.352(9) .
O2 C11 1.358(9) .
O3 C21 1.380(9) .
O3 Cs1 3.607(5) 1_554
O4 C31 1.373(9) .
O5 C41 1.319(9) .
O6 C51 1.368(10) .
O7 C63 1.399(8) .
O8 C71 1.368(7) .
O9 C81 1.377(8) .
O10 C91 1.390(8) .
C1 C6 1.364(11) .
C1 C2 1.429(11) .
C2 C3 1.355(11) .
C2 C7 1.528(11) .
C3 C4 1.382(12) .
C3 H3 0.9500 .
C4 C5 1.382(12) .
C4 H4 0.9500 .
C5 C6 1.417(11) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C9 1.511(11) .
C7 C10 1.549(10) .
C7 C8 1.601(11) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.371(11) .
C11 C12 1.380(10) .
C11 Cs4 3.614(6) 1_556
C12 C13 1.423(12) .
C12 C17 1.578(11) .
C12 Cs4 3.711(7) 1_556
C13 C14 1.325(13) .
C13 Cs4 3.646(9) 1_556
C13 H13 0.9500 .
C14 C15 1.414(12) .
C14 Cs4 3.518(8) 1_556
C14 H14 0.9500 .
C15 C16 1.411(12) .
C15 Cs4 3.496(7) 1_556
C15 H15 0.9500 .
C16 Cs4 3.528(7) 1_556
C16 H16 0.9500 .
C17 C18 1.519(14) .
C17 C19 1.538(12) .
C17 C20 1.553(13) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.387(12) .
C21 C26 1.438(12) .
C21 Cs1 3.528(7) 1_554
C22 C23 1.442(13) .
C22 C27 1.490(13) .
C23 C24 1.336(18) .
C23 H23 0.9500 .
C24 C25 1.432(17) .
C24 H24 0.9500 .
C25 C26 1.351(13) .
C25 H25 0.9500 .
C26 Cs1 3.683(9) 1_554
C26 H26 0.9500 .
C27 C29 1.518(14) .
C27 C30 1.522(13) .
C27 C28 1.542(12) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.992(10) .
C30 H30B 0.989(9) .
C30 H30C 0.987(9) .
C31 C36 1.387(10) .
C31 C32 1.436(11) .
C32 C33 1.353(11) .
C32 H32 0.9500 .
C33 C34 1.358(13) .
C33 H33 0.9500 .
C34 C35 1.384(12) .
C34 H34 0.9500 .
C35 C36 1.445(10) .
C35 H35 0.9500 .
C36 C37 1.540(10) .
C37 C38 1.486(12) .
C37 C40 1.519(11) .
C37 C39 1.566(10) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C46 1.438(10) .
C41 C42 1.469(10) .
C42 C43 1.357(12) .
C42 C47 1.494(12) .
C43 C44 1.479(13) .
C43 H43 0.9500 .
C44 C45 1.339(13) .
C44 H44 0.9500 .
C45 C46 1.366(12) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C50 1.523(13) .
C47 C49 1.536(12) .
C47 C48 1.547(12) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.332(11) .
C51 C56 1.427(11) .
C52 C53 1.410(13) .
C52 H52 0.9500 .
C53 C54 1.324(15) .
C53 H53 0.9500 .
C54 C55 1.420(16) .
C54 H54 0.9500 .
C55 C56 1.352(13) .
C55 H55 0.9500 .
C56 C57 1.539(13) .
C57 C60 1.514(12) .
C57 C58 1.526(12) .
C57 C59 1.562(12) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.992(10) .
C60 H60B 0.992(10) .
C60 H60C 0.992(9) .
C61 C62 1.375(9) .
C61 C63 1.415(8) .
C61 Cs3 3.438(6) 1_565
C61 H61 0.9500 .
C62 C64 1.425(10) .
C62 Cs3 3.357(6) 1_565
C62 H62 0.9500 .
C63 C66 1.434(9) .
C63 Cs3 3.637(6) 1_565
C64 C65 1.378(10) .
C64 Cs3 3.473(7) 1_565
C64 H64 0.9500 .
C65 C66 1.404(9) .
C65 Cs3 3.663(7) 1_565
C65 H65 0.9500 .
C66 C67 1.434(11) .
C66 Cs3 3.793(7) 1_565
C67 C68 1.560(10) .
C67 C69 1.562(12) .
C67 C70 1.574(12) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C72 1.402(8) .
C71 C76 1.507(13) .
C71 Cs3 3.692(5) 1_565
C72 C73 1.400(9) .
C72 Cs3 3.499(6) 1_565
C72 H72 0.9500 .
C73 C74 1.396(10) .
C73 Cs3 3.629(6) 1_565
C73 H73 0.9500 .
C74 C75 1.377(10) .
C74 Cs3 3.896(7) 1_565
C74 H74 0.9500 .
C75 C76 1.376(11) .
C75 H75 0.9500 .
C76 C77 1.562(13) .
C77 C80 1.512(11) .
C77 C79 1.517(12) .
C77 C78 1.571(13) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C86 1.411(9) .
C81 C82 1.489(13) .
C82 C83 1.343(12) .
C82 C87 1.495(12) .
C83 C84 1.447(10) .
C83 H83 0.9500 .
C84 C85 1.402(10) .
C84 H84 0.9500 .
C85 C86 1.391(9) .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 C90 1.472(13) .
C87 C89 1.560(12) .
C87 C88 1.560(13) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C92 1.424(9) .
C91 C96 1.457(9) .
C92 C93 1.397(10) .
C92 H92 0.9500 .
C93 C94 1.367(11) .
C93 H93 0.9500 .
C94 C95 1.421(10) .
C94 H94 0.9500 .
C95 C96 1.389(9) .
C95 H95 0.9500 .
C96 C97 1.542(11) .
C97 C99 1.463(12) .
C97 C01 1.510(12) .
C97 C98 1.607(11) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C01 H01A 0.9800 .
C01 H01B 0.9800 .
C01 H01C 0.9800 .
