#------------------------------------------------------------------------------
#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/21/4022155.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_4022155
loop_
_publ_author_name
'Sergiy V. Rosokha'
'Jay K. Kochi'
_publ_section_title
;
 The Question of Aromaticity in Open-Shell Cations and Anions as
 Ion-Radical Offsprings of Polycyclic Aromatic and Antiaromatic Hydrocarbons
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9357
_journal_page_last               9365
_journal_paper_doi               10.1021/jo061695a
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C99 H147 Cs3 O6'
_chemical_formula_sum            'C99 H147 Cs3 O6'
_chemical_formula_weight         1831.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                109.816(3)
_cell_angle_beta                 93.923(3)
_cell_angle_gamma                98.228(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6202(19)
_cell_length_b                   19.053(3)
_cell_length_c                   21.386(3)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.17
_cell_volume                     4750.3(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT & SADABS (Bruker, 2003)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'SHELXL, XCIF (Bruker, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'omega-scan, full sphere'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1697
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16257
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         16257
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²+10.5341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                8217
_reflns_number_total             16257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061695asi20060815_023238.cif
_cod_database_code               4022155
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.28452(6) 1.18938(4) 0.21508(4) 0.0511(2) Uani 1 1 d . . .
Cs2 Cs 0.12982(6) 0.52186(4) 0.24732(4) 0.0543(2) Uani 1 1 d . . .
Cs3 Cs 0.19524(7) 0.87751(4) 0.30690(4) 0.0613(3) Uani 1 1 d . . .
C1A C 0.2479(8) 1.3631(5) 0.2014(5) 0.033(2) Uani 1 1 d . . .
C2A C 0.3390(8) 1.4165(5) 0.2046(5) 0.032(2) Uani 1 1 d . . .
C3A C 0.3842(8) 1.4143(6) 0.1455(5) 0.040(3) Uani 1 1 d . . .
H3A H 0.4475 1.4495 0.1485 0.048 Uiso 1 1 calc R . .
C4A C 0.3389(8) 1.3624(6) 0.0830(5) 0.040(3) Uani 1 1 d . . .
C5A C 0.2479(8) 1.3103(6) 0.0801(5) 0.039(2) Uani 1 1 d . . .
H5A H 0.2169 1.2742 0.0376 0.047 Uiso 1 1 calc R . .
C6A C 0.1990(8) 1.3083(5) 0.1368(5) 0.035(2) Uani 1 1 d . . .
C7A C 0.1035(8) 1.2581(5) 0.1354(5) 0.039(3) Uani 1 1 d . . .
H7A H 0.0718 1.2210 0.0935 0.047 Uiso 1 1 calc R . .
C8A C 0.0546(9) 1.2604(6) 0.1909(6) 0.047(3) Uani 1 1 d . . .
C9A C 0.1045(9) 1.3120(5) 0.2527(5) 0.043(3) Uani 1 1 d . . .
H9A H 0.0722 1.3129 0.2918 0.052 Uiso 1 1 calc R . .
C10A C 0.2002(8) 1.3627(6) 0.2598(5) 0.038(2) Uani 1 1 d . . .
C11A C 0.2529(9) 1.4175(6) 0.3220(5) 0.044(3) Uani 1 1 d . . .
H11A H 0.2246 1.4175 0.3620 0.053 Uiso 1 1 calc R . .
C12A C 0.3428(8) 1.4705(5) 0.3270(5) 0.035(2) Uani 1 1 d . . .
C13A C 0.3849(8) 1.4694(5) 0.2696(5) 0.039(3) Uani 1 1 d . . .
H13A H 0.4474 1.5054 0.2728 0.047 Uiso 1 1 calc R . .
C14A C 0.3862(10) 1.3634(7) 0.0201(5) 0.055(3) Uani 1 1 d . . .
C15A C 0.4969(12) 1.4129(9) 0.0325(7) 0.095(5) Uani 1 1 d . . .
H15A H 0.5465 1.3977 0.0607 0.143 Uiso 1 1 calc R . .
H15B H 0.4911 1.4661 0.0551 0.143 Uiso 1 1 calc R . .
H15C H 0.5246 1.4069 -0.0104 0.143 Uiso 1 1 calc R . .
C16A C 0.3911(16) 1.2863(8) -0.0264(7) 0.108(6) Uani 1 1 d . . .
H16A H 0.3191 1.2549 -0.0365 0.161 Uiso 1 1 calc R . .
H16B H 0.4413 1.2637 -0.0054 0.161 Uiso 1 1 calc R . .
H16C H 0.4160 1.2894 -0.0679 0.161 Uiso 1 1 calc R . .
C17A C 0.3134(14) 1.4004(10) -0.0147(7) 0.103(6) Uani 1 1 d . . .
H17A H 0.2406 1.3701 -0.0269 0.154 Uiso 1 1 calc R . .
H17B H 0.3426 1.4033 -0.0553 0.154 Uiso 1 1 calc R . .
H17C H 0.3104 1.4516 0.0157 0.154 Uiso 1 1 calc R . .
C18A C -0.0497(9) 1.2037(6) 0.1852(5) 0.046(3) Uani 0.50 1 d P A 1
C19A C -0.138(2) 1.2167(16) 0.1405(13) 0.071(8) Uiso 0.50 1 d P A 1
H19A H -0.2069 1.1869 0.1421 0.107 Uiso 0.50 1 calc PR A 1
H19B H -0.1204 1.2010 0.0943 0.107 Uiso 0.50 1 calc PR A 1
H19C H -0.1428 1.2706 0.1562 0.107 Uiso 0.50 1 calc PR A 1
C20A C -0.026(2) 1.1257(14) 0.1584(13) 0.062(7) Uiso 0.50 1 d P A 1
H20A H -0.0914 1.0891 0.1546 0.093 Uiso 0.50 1 calc PR A 1
H20B H 0.0309 1.1199 0.1889 0.093 Uiso 0.50 1 calc PR A 1
H20C H -0.0021 1.1165 0.1141 0.093 Uiso 0.50 1 calc PR A 1
C21A C -0.094(2) 1.2145(16) 0.2509(13) 0.073(8) Uiso 0.50 1 d P A 1
H21A H -0.1660 1.1836 0.2427 0.109 Uiso 0.50 1 calc PR A 1
H21B H -0.0983 1.2680 0.2731 0.109 Uiso 0.50 1 calc PR A 1
H21C H -0.0460 1.1988 0.2798 0.109 Uiso 0.50 1 calc PR A 1
C18D C -0.0497(9) 1.2037(6) 0.1852(5) 0.046(3) Uani 0.50 1 d P A 2
C19D C -0.088(2) 1.1513(17) 0.1177(14) 0.083(9) Uiso 0.50 1 d P A 2
H19D H -0.0299 1.1256 0.0984 0.124 Uiso 0.50 1 calc PR A 2
H19E H -0.1123 1.1793 0.0900 0.124 Uiso 0.50 1 calc PR A 2
H19F H -0.1489 1.1136 0.1190 0.124 Uiso 0.50 1 calc PR A 2
C20D C -0.033(3) 1.1559(19) 0.2245(16) 0.093(10) Uiso 0.50 1 d P A 2
H20D H 0.0313 1.1336 0.2133 0.140 Uiso 0.50 1 calc PR A 2
H20E H -0.0962 1.1154 0.2142 0.140 Uiso 0.50 1 calc PR A 2
H20F H -0.0241 1.1866 0.2723 0.140 Uiso 0.50 1 calc PR A 2
C21D C -0.140(3) 1.2527(19) 0.2117(16) 0.096(10) Uiso 0.50 1 d P A 2
H21D H -0.2064 1.2189 0.2118 0.144 Uiso 0.50 1 calc PR A 2
H21E H -0.1546 1.2809 0.1822 0.144 Uiso 0.50 1 calc PR A 2
H21F H -0.1151 1.2883 0.2573 0.144 Uiso 0.50 1 calc PR A 2
C22A C 0.3991(9) 1.5283(6) 0.3942(6) 0.052(3) Uani 1 1 d . A .
C23A C 0.4142(11) 1.6067(6) 0.3913(6) 0.066(4) Uani 1 1 d . . .
H23A H 0.4677 1.6112 0.3612 0.099 Uiso 1 1 calc R A .
H23B H 0.4395 1.6439 0.4363 0.099 Uiso 1 1 calc R . .
H23C H 0.3453 1.6161 0.3747 0.099 Uiso 1 1 calc R . .
C24A C 0.3313(11) 1.5271(8) 0.4518(5) 0.069(4) Uani 1 1 d . . .
H24A H 0.2615 1.5413 0.4435 0.103 Uiso 1 1 calc R A .
H24B H 0.3700 1.5631 0.4944 0.103 Uiso 1 1 calc R . .
H24C H 0.3195 1.4760 0.4539 0.103 Uiso 1 1 calc R . .
C25A C 0.5079(11) 1.5092(7) 0.4090(7) 0.073(4) Uani 1 1 d . . .
H25A H 0.5523 1.5117 0.3737 0.110 Uiso 1 1 calc R A .
H25B H 0.4983 1.4580 0.4107 0.110 Uiso 1 1 calc R . .
H25C H 0.5439 1.5457 0.4522 0.110 Uiso 1 1 calc R . .
C1B C 0.2987(8) 1.0204(6) 0.2482(5) 0.035(2) Uani 1 1 d . . .
C2B C 0.3929(8) 1.0719(6) 0.2877(5) 0.040(3) Uani 1 1 d . . .
C3B C 0.4941(8) 1.0535(6) 0.2684(5) 0.042(3) Uani 1 1 d . . .
H3B H 0.5580 1.0869 0.2933 0.051 Uiso 1 1 calc R A .
C4B C 0.5046(8) 0.9892(6) 0.2150(5) 0.041(3) Uani 1 1 d . A .
C5B C 0.4127(8) 0.9404(5) 0.1793(5) 0.035(2) Uani 1 1 d . . .
H5B H 0.4196 0.8954 0.1442 0.041 Uiso 1 1 calc R A .
C6B C 0.3065(8) 0.9545(5) 0.1929(5) 0.036(2) Uani 1 1 d . . .
C7B C 0.2111(8) 0.9060(6) 0.1553(5) 0.042(3) Uani 1 1 d . . .
H7B H 0.2164 0.8615 0.1191 0.051 Uiso 1 1 calc R A .
C8B C 0.1100(8) 0.9219(6) 0.1698(5) 0.039(3) Uani 1 1 d . . .
C9B C 0.1018(8) 0.9868(6) 0.2228(5) 0.041(3) Uani 1 1 d . . .
H9B H 0.0320 0.9976 0.2318 0.049 Uiso 1 1 calc R A .
C10B C 0.1942(8) 1.0381(6) 0.2644(5) 0.034(2) Uani 1 1 d . . .
C11B C 0.1922(9) 1.0998(6) 0.3190(5) 0.046(3) Uani 1 1 d . . .
H11B H 0.1235 1.1106 0.3308 0.055 Uiso 1 1 calc R A .
C12B C 0.2829(9) 1.1487(6) 0.3592(5) 0.045(3) Uani 1 1 d . . .
C13B C 0.3825(8) 1.1337(6) 0.3425(5) 0.040(3) Uani 1 1 d . . .
H13B H 0.4456 1.1665 0.3691 0.048 Uiso 1 1 calc R A .
C14B C 0.6181(9) 0.9745(7) 0.1950(6) 0.054(3) Uani 0.50 1 d P A 1
C15B C 0.6120(19) 0.8931(12) 0.1440(11) 0.046(6) Uiso 0.50 1 d P A 1
H15D H 0.6852 0.8826 0.1382 0.069 Uiso 0.50 1 calc PR A 1
H15E H 0.5746 0.8888 0.1008 0.069 Uiso 0.50 1 calc PR A 1
H15F H 0.5724 0.8564 0.1607 0.069 Uiso 0.50 1 calc PR A 1
C16B C 0.681(3) 0.970(2) 0.2557(19) 0.125(13) Uiso 0.50 1 d P A 1
H16D H 0.6968 1.0209 0.2907 0.187 Uiso 0.50 1 calc PR A 1
H16E H 0.7480 0.9527 0.2437 0.187 Uiso 0.50 1 calc PR A 1
H16F H 0.6374 0.9352 0.2724 0.187 Uiso 0.50 1 calc PR A 1
C17B C 0.674(3) 1.035(2) 0.175(2) 0.110(12) Uiso 0.50 1 d P A 1
H17D H 0.6847 1.0837 0.2127 0.165 Uiso 0.50 1 calc PR A 1
H17E H 0.6299 1.0395 0.1371 0.165 Uiso 0.50 1 calc PR A 1
H17F H 0.7440 1.0239 0.1617 0.165 Uiso 0.50 1 calc PR A 1
C14E C 0.6181(9) 0.9745(7) 0.1950(6) 0.054(3) Uani 0.50 1 d P A 2
C15E C 0.639(2) 1.0053(16) 0.1375(13) 0.063(7) Uiso 0.50 1 d P A 2
H15G H 0.7154 1.0076 0.1307 0.095 Uiso 0.50 1 calc PR A 2
H15H H 0.6211 1.0562 0.1494 0.095 Uiso 0.50 1 calc PR A 2
H15I H 0.5942 0.9715 0.0961 0.095 Uiso 0.50 1 calc PR A 2
C16E C 0.620(2) 0.8924(17) 0.1846(16) 0.080(9) Uiso 0.50 1 d P A 2
H16G H 0.6810 0.8767 0.1611 0.120 Uiso 0.50 1 calc PR A 2
H16H H 0.5523 0.8612 0.1578 0.120 Uiso 0.50 1 calc PR A 2
H16I H 0.6264 0.8860 0.2282 0.120 Uiso 0.50 1 calc PR A 2
C17E C 0.709(2) 1.0233(15) 0.2484(12) 0.062(7) Uiso 0.50 1 d P A 2
H17G H 0.7765 1.0043 0.2380 0.092 Uiso 0.50 1 calc PR A 2
H17H H 0.6930 1.0216 0.2921 0.092 Uiso 0.50 1 calc PR A 2
H17I H 0.7172 1.0758 0.2497 0.092 Uiso 0.50 1 calc PR A 2
C18B C 0.0065(9) 0.8711(6) 0.1254(6) 0.049(3) Uani 1 1 d . . .
C19B C -0.0583(10) 0.9152(8) 0.0947(8) 0.086(5) Uani 1 1 d . A .
H19G H -0.0161 0.9329 0.0645 0.129 Uiso 1 1 calc R . .
H19H H -0.0752 0.9588 0.1304 0.129 Uiso 1 1 calc R . .
H19I H -0.1255 0.8822 0.0695 0.129 Uiso 1 1 calc R . .
C20B C 0.0282(10) 0.8022(7) 0.0700(7) 0.082(5) Uani 1 1 d . A .
H20G H 0.0786 0.8184 0.0426 0.123 Uiso 1 1 calc R . .
H20H H -0.0397 0.7744 0.0418 0.123 Uiso 1 1 calc R . .
H20I H 0.0596 0.7691 0.0896 0.123 Uiso 1 1 calc R . .
C21B C -0.0645(11) 0.8414(8) 0.1698(7) 0.083(5) Uani 1 1 d . A .
H21G H -0.1339 0.8135 0.1437 0.124 Uiso 1 1 calc R . .
H21H H -0.0768 0.8842 0.2081 0.124 Uiso 1 1 calc R . .
H21I H -0.0281 0.8076 0.1860 0.124 Uiso 1 1 calc R . .
C22B C 0.2768(10) 1.2200(7) 0.4218(6) 0.060(3) Uani 0.50 1 d P . 1
C23B C 0.167(2) 1.2367(16) 0.4320(14) 0.063(7) Uiso 0.50 1 d P . 1
H23D H 0.1203 1.1915 0.4328 0.094 Uiso 0.50 1 calc PR . 1
H23E H 0.1388 1.2512 0.3953 0.094 Uiso 0.50 1 calc PR . 1
H23F H 0.1706 1.2784 0.4746 0.094 Uiso 0.50 1 calc PR . 1
C24B C 0.3550(16) 1.2940(12) 0.4154(10) 0.040(5) Uiso 0.50 1 d P . 1
H24D H 0.3464 1.3401 0.4516 0.060 Uiso 0.50 1 calc PR . 1
H24E H 0.3345 1.2985 0.3720 0.060 Uiso 0.50 1 calc PR . 1
H24F H 0.4305 1.2873 0.4187 0.060 Uiso 0.50 1 calc PR . 1
C25B C 0.333(2) 1.2140(14) 0.4848(11) 0.056(6) Uiso 0.50 1 d P . 1
H25D H 0.2957 1.1697 0.4928 0.084 Uiso 0.50 1 calc PR . 1
H25E H 0.3315 1.2599 0.5232 0.084 Uiso 0.50 1 calc PR . 1
H25F H 0.4081 1.2086 0.4788 0.084 Uiso 0.50 1 calc PR . 1
C22E C 0.2768(10) 1.2200(7) 0.4218(6) 0.060(3) Uani 0.50 1 d P . 2
C23E C 0.186(2) 1.2608(17) 0.4123(14) 0.067(8) Uiso 0.50 1 d P . 2
H23G H 0.2065 1.2907 0.3843 0.101 Uiso 0.50 1 calc PR . 2
H23H H 0.1730 1.2945 0.4560 0.101 Uiso 0.50 1 calc PR . 2
H23I H 0.1207 1.2236 0.3904 0.101 Uiso 0.50 1 calc PR . 2
C24E C 0.366(3) 1.263(2) 0.4560(19) 0.116(12) Uiso 0.50 1 d P . 2
H24G H 0.4069 1.2833 0.4270 0.173 Uiso 0.50 1 calc PR . 2
H24H H 0.4082 1.2327 0.4734 0.173 Uiso 0.50 1 calc PR . 2
H24I H 0.3486 1.3045 0.4934 0.173 Uiso 0.50 1 calc PR . 2
C25E C 0.216(3) 1.174(2) 0.4697(17) 0.114(12) Uiso 0.50 1 d P . 2
H25G H 0.2244 1.2084 0.5164 0.171 Uiso 0.50 1 calc PR . 2
H25H H 0.2489 1.1297 0.4670 0.171 Uiso 0.50 1 calc PR . 2
H25I H 0.1386 1.1572 0.4530 0.171 Uiso 0.50 1 calc PR . 2
C1C C 0.0738(8) 0.7069(6) 0.3227(5) 0.039(3) Uani 1 1 d . . .
C2C C 0.1872(9) 0.7170(6) 0.3425(5) 0.043(3) Uani 1 1 d . . .
C3C C 0.2577(8) 0.7067(5) 0.2930(5) 0.037(3) Uani 1 1 d . . .
H3C H 0.3329 0.7123 0.3060 0.045 Uiso 1 1 calc R A .
C4C C 0.2202(8) 0.6882(5) 0.2252(5) 0.037(3) Uani 1 1 d . . .
C5C C 0.1113(8) 0.6808(5) 0.2071(5) 0.039(3) Uani 1 1 d . . .
H5C H 0.0863 0.6699 0.1614 0.047 Uiso 1 1 calc R A .
C6C C 0.0338(8) 0.6886(5) 0.2537(5) 0.038(3) Uani 1 1 d . . .
C7C C -0.0778(8) 0.6801(6) 0.2371(5) 0.043(3) Uani 1 1 d . . .
H7C H -0.1048 0.6682 0.1914 0.052 Uiso 1 1 calc R A .
C8C C -0.1515(9) 0.6883(7) 0.2837(6) 0.054(3) Uani 1 1 d . A .
C9C C -0.1089(9) 0.7071(9) 0.3511(6) 0.067(4) Uani 1 1 d . . .
H9C H -0.1572 0.7141 0.3841 0.081 Uiso 1 1 calc R A .
C10C C 0.0016(9) 0.7159(7) 0.3716(5) 0.051(3) Uani 1 1 d . A .
C11C C 0.0446(10) 0.7351(7) 0.4398(5) 0.054(3) Uani 1 1 d . . .
H11C H -0.0043 0.7404 0.4723 0.064 Uiso 1 1 calc R A .
C12C C 0.1517(10) 0.7463(7) 0.4608(5) 0.053(3) Uani 1 1 d . A .
C13C C 0.2247(9) 0.7389(6) 0.4115(5) 0.046(3) Uani 1 1 d . . .
H13C H 0.3002 0.7490 0.4254 0.055 Uiso 1 1 calc R A .
C14C C 0.2997(9) 0.6766(6) 0.1733(5) 0.045(3) Uani 1 1 d . . .
C15C C 0.2483(11) 0.6628(11) 0.1039(7) 0.091(5) Uani 1 1 d . A .
H15J H 0.2055 0.6116 0.0852 0.137 Uiso 1 1 calc R . .
H15K H 0.3046 0.6679 0.0755 0.137 Uiso 1 1 calc R . .
H15L H 0.2013 0.7000 0.1055 0.137 Uiso 1 1 calc R . .
C16C C 0.3607(10) 0.6135(8) 0.1733(7) 0.074(4) Uani 1 1 d . A .
H16J H 0.3162 0.5644 0.1466 0.110 Uiso 1 1 calc R . .
H16K H 0.3775 0.6156 0.2194 0.110 Uiso 1 1 calc R . .
H16L H 0.4280 0.6198 0.1538 0.110 Uiso 1 1 calc R . .
C17C C 0.3828(11) 0.7502(8) 0.1908(8) 0.082(5) Uani 1 1 d . A .
H17J H 0.4261 0.7463 0.1538 0.124 Uiso 1 1 calc R . .
H17K H 0.4302 0.7577 0.2317 0.124 Uiso 1 1 calc R . .
H17L H 0.3450 0.7932 0.1981 0.124 Uiso 1 1 calc R . .
C18C C -0.2730(9) 0.6755(8) 0.2603(6) 0.063(4) Uani 1 1 d . . .
C19C C -0.3132(11) 0.5941(9) 0.2130(7) 0.088(5) Uani 1 1 d . A .
H19J H -0.3907 0.5871 0.1988 0.132 Uiso 1 1 calc R . .
H19K H -0.3004 0.5591 0.2361 0.132 Uiso 1 1 calc R . .
H19L H -0.2744 0.5837 0.1736 0.132 Uiso 1 1 calc R . .
C20C C -0.2945(11) 0.7292(10) 0.2237(8) 0.094(5) Uani 1 1 d . A .
H20J H -0.2705 0.7818 0.2540 0.142 Uiso 1 1 calc R . .
H20K H -0.3719 0.7209 0.2088 0.142 Uiso 1 1 calc R . .
H20L H -0.2547 0.7195 0.1847 0.142 Uiso 1 1 calc R . .
C21C C -0.3372(12) 0.6877(14) 0.3179(8) 0.135(9) Uani 1 1 d . A .
H21J H -0.3245 0.7418 0.3452 0.203 Uiso 1 1 calc R . .
H21K H -0.3152 0.6589 0.3453 0.203 Uiso 1 1 calc R . .
H21L H -0.4141 0.6705 0.3010 0.203 Uiso 1 1 calc R . .
C22C C 0.1940(10) 0.7651(8) 0.5351(6) 0.064(4) Uani 1 1 d . . .
C23C C 0.1517(12) 0.8368(9) 0.5758(6) 0.090(5) Uani 1 1 d . A .
H23J H 0.1782 0.8512 0.6234 0.134 Uiso 1 1 calc R . .
H23K H 0.0726 0.8265 0.5697 0.134 Uiso 1 1 calc R . .
H23L H 0.1774 0.8783 0.5603 0.134 Uiso 1 1 calc R . .
C24C C 0.1451(13) 0.7028(9) 0.5587(6) 0.088(5) Uani 1 1 d . A .
H24J H 0.1733 0.6565 0.5364 0.131 Uiso 1 1 calc R . .
H24K H 0.0664 0.6930 0.5478 0.131 Uiso 1 1 calc R . .
H24L H 0.1638 0.7184 0.6073 0.131 Uiso 1 1 calc R . .
C25C C 0.3136(10) 0.7783(9) 0.5485(7) 0.085(5) Uani 1 1 d . A .
H25J H 0.3402 0.7330 0.5216 0.127 Uiso 1 1 calc R . .
H25K H 0.3352 0.7888 0.5962 0.127 Uiso 1 1 calc R . .
H25L H 0.3442 0.8216 0.5366 0.127 Uiso 1 1 calc R . .
O1D O -0.0368(10) 0.4851(7) 0.3289(6) 0.114(4) Uani 1 1 d . . .
C2D C -0.014(2) 0.4925(18) 0.3925(14) 0.202(12) Uiso 1 1 d . . .
H2D1 H 0.0558 0.5273 0.4108 0.243 Uiso 1 1 calc R . .
H2D2 H -0.0055 0.4425 0.3946 0.243 Uiso 1 1 calc R . .
C3D C -0.0953(18) 0.5212(14) 0.4344(11) 0.149(8) Uiso 1 1 d D . .
H3D1 H -0.1210 0.4873 0.4586 0.179 Uiso 1 1 calc R A .
H3D2 H -0.0683 0.5729 0.4670 0.179 Uiso 1 1 calc R . .
C4D C -0.178(2) 0.5208(17) 0.3845(13) 0.194(11) Uiso 1 1 d D . .
H4D1 H -0.2008 0.5709 0.3974 0.232 Uiso 1 1 calc R . .
H4D2 H -0.2416 0.4820 0.3807 0.232 Uiso 1 1 calc R . .
C5D C -0.1349(18) 0.5041(14) 0.3211(11) 0.144(8) Uiso 1 1 d . . .
H5D1 H -0.1838 0.4617 0.2860 0.172 Uiso 1 1 calc R . .
H5D2 H -0.1281 0.5490 0.3073 0.172 Uiso 1 1 calc R . .
O1F O 0.0232(12) 0.4767(8) 0.0995(8) 0.173(7) Uani 1 1 d . . .
C2F C -0.0793(17) 0.4966(13) 0.0944(11) 0.140(7) Uiso 1 1 d . . .
H2F1 H -0.0954 0.5027 0.0508 0.168 Uiso 1 1 calc R . .
H2F2 H -0.0819 0.5450 0.1306 0.168 Uiso 1 1 calc R . .
C3F C -0.156(2) 0.4365(15) 0.1001(13) 0.174(10) Uiso 1 1 d . . .
H3F1 H -0.2255 0.4285 0.0717 0.208 Uiso 1 1 calc R A .
H3F2 H -0.1698 0.4462 0.1471 0.208 Uiso 1 1 calc R . .
C4F C -0.0931(18) 0.3654(14) 0.0725(12) 0.170(9) Uiso 1 1 d D A .
H4F1 H -0.0784 0.3436 0.1075 0.204 Uiso 1 1 calc R . .
H4F2 H -0.1353 0.3252 0.0325 0.204 Uiso 1 1 calc R . .
C5F C 0.0070(16) 0.3996(12) 0.0559(10) 0.134(7) Uiso 1 1 d D A .
H5F1 H -0.0004 0.3956 0.0083 0.160 Uiso 1 1 calc R . .
H5F2 H 0.0677 0.3749 0.0642 0.160 Uiso 1 1 calc R . .
O1G O 0.4033(15) 0.9152(10) 0.4025(9) 0.185(8) Uani 1 1 d . . .
C2G C 0.463(2) 0.975(2) 0.3922(15) 0.222(14) Uiso 1 1 d D . .
H2G1 H 0.4323 1.0208 0.4134 0.267 Uiso 1 1 calc R . .
H2G2 H 0.4573 0.9649 0.3435 0.267 Uiso 1 1 calc R . .
C3G C 0.578(2) 0.9899(19) 0.4187(16) 0.220(13) Uiso 1 1 d D . .
H3G1 H 0.5921 1.0179 0.4677 0.264 Uiso 1 1 calc R A .
H3G2 H 0.6251 1.0163 0.3952 0.264 Uiso 1 1 calc R . .
C4G C 0.588(3) 0.904(2) 0.399(2) 0.285(19) Uiso 1 1 d . A .
H4G1 H 0.5997 0.8818 0.3517 0.342 Uiso 1 1 calc R . .
H4G2 H 0.6480 0.8972 0.4277 0.342 Uiso 1 1 calc R . .
C5G C 0.482(2) 0.8657(18) 0.4106(16) 0.203(12) Uiso 1 1 d . A .
H5G1 H 0.4858 0.8631 0.4561 0.244 Uiso 1 1 calc R . .
H5G2 H 0.4603 0.8138 0.3772 0.244 Uiso 1 1 calc R . .
O1H O 0.5207(10) 1.2268(7) 0.2014(6) 0.123(4) Uani 1 1 d . . .
C2H C 0.5724(18) 1.2521(11) 0.2637(11) 0.132(7) Uiso 1 1 d D . .
H2H1 H 0.6398 1.2313 0.2647 0.158 Uiso 1 1 calc R . .
H2H2 H 0.5262 1.2372 0.2943 0.158 Uiso 1 1 calc R . .
C3H C 0.597(2) 1.3356(13) 0.2837(13) 0.179(10) Uiso 1 1 d D . .
H3H1 H 0.6625 1.3570 0.3167 0.214 Uiso 1 1 calc R A .
H3H2 H 0.5359 1.3587 0.3036 0.214 Uiso 1 1 calc R . .
C4H C 0.6140(16) 1.3496(11) 0.2201(9) 0.119(6) Uiso 1 1 d . A .
H4H1 H 0.5829 1.3937 0.2183 0.143 Uiso 1 1 calc R . .
H4H2 H 0.6917 1.3580 0.2151 0.143 Uiso 1 1 calc R . .
C5H C 0.5557(16) 1.2783(12) 0.1685(9) 0.123(6) Uiso 1 1 d . A .
H5H1 H 0.4928 1.2883 0.1447 0.148 Uiso 1 1 calc R . .
H5H2 H 0.6040 1.2563 0.1353 0.148 Uiso 1 1 calc R . .
O1I O 0.2437(14) 1.0963(7) 0.0645(7) 0.153(6) Uani 1 1 d . . .
C2I C 0.2139(15) 1.0181(11) 0.0402(10) 0.115(6) Uiso 1 1 d . A .
H2I1 H 0.1644 1.0007 -0.0021 0.138 Uiso 1 1 calc R . .
H2I2 H 0.1774 1.0007 0.0733 0.138 Uiso 1 1 calc R . .
C3I C 0.3209(13) 0.9868(10) 0.0282(8) 0.102(5) Uiso 1 1 d . . .
H3I1 H 0.3303 0.9513 0.0521 0.122 Uiso 1 1 calc R A .
H3I2 H 0.3254 0.9616 -0.0200 0.122 Uiso 1 1 calc R . .
C4I C 0.4000(17) 1.0592(12) 0.0580(11) 0.138(7) Uiso 1 1 d D . .
H4I1 H 0.4641 1.0581 0.0337 0.166 Uiso 1 1 calc R . .
H4I2 H 0.4233 1.0702 0.1060 0.166 Uiso 1 1 calc R . .
C5I C 0.3326(19) 1.1172(13) 0.0483(13) 0.159(9) Uiso 1 1 d D . .
H5I1 H 0.3650 1.1695 0.0777 0.190 Uiso 1 1 calc R . .
H5I2 H 0.3254 1.1146 0.0011 0.190 Uiso 1 1 calc R . .
O1J O 0.0555(16) 0.9595(13) 0.4063(11) 0.205(8) Uiso 1 1 d D . .
C3J C -0.104(4) 0.904(4) 0.432(3) 0.54(5) Uiso 1 1 d D . .
H3J1 H -0.1427 0.8570 0.4354 0.649 Uiso 1 1 calc R A .
H3J2 H -0.1269 0.9485 0.4649 0.649 Uiso 1 1 calc R . .
C4J C 0.016(4) 0.909(3) 0.440(3) 0.54(5) Uiso 1 1 d D . .
H4J1 H 0.0456 0.9301 0.4885 0.644 Uiso 1 1 calc R . .
H4J2 H 0.0356 0.8586 0.4198 0.644 Uiso 1 1 calc R . .
C2J C -0.121(5) 0.905(3) 0.362(3) 0.61(6) Uiso 1 1 d D . .
H2J1 H -0.1948 0.9121 0.3500 0.735 Uiso 1 1 calc R . .
H2J2 H -0.1045 0.8588 0.3285 0.735 Uiso 1 1 calc R . .
C1J C -0.038(3) 0.974(3) 0.372(2) 0.41(3) Uiso 1 1 d D . .
H1J1 H -0.0219 0.9784 0.3284 0.495 Uiso 1 1 calc R . .
H1J2 H -0.0611 1.0211 0.3997 0.495 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
O1H Cs1 O1I 88.8(4) . .
O1H Cs1 C11B 123.5(3) . .
O1I Cs1 C11B 116.5(3) . .
O1H Cs1 C7A 118.1(3) . .
O1I Cs1 C7A 69.3(4) . .
C11B Cs1 C7A 118.0(2) . .
O1H Cs1 C12B 104.7(3) . .
O1I Cs1 C12B 135.5(3) . .
C11B Cs1 C12B 23.5(2) . .
C7A Cs1 C12B 131.9(3) . .
O1H Cs1 C9A 127.3(3) . .
O1I Cs1 C9A 108.9(4) . .
C11B Cs1 C9A 93.0(2) . .
C7A Cs1 C9A 40.4(2) . .
C12B Cs1 C9A 96.3(3) . .
O1H Cs1 C8A 136.1(3) . .
O1I Cs1 C8A 86.6(4) . .
C11B Cs1 C8A 97.2(3) . .
C7A Cs1 C8A 22.9(2) . .
C12B Cs1 C8A 109.0(3) . .
C9A Cs1 C8A 23.4(2) . .
O1H Cs1 C13B 83.6(3) . .
O1I Cs1 C13B 127.4(3) . .
C11B Cs1 C13B 40.4(3) . .
C7A Cs1 C13B 154.8(2) . .
C12B Cs1 C13B 23.0(2) . .
C9A Cs1 C13B 116.9(2) . .
C8A Cs1 C13B 131.9(3) . .
O1H Cs1 C10A 104.0(3) . .
O1I Cs1 C10A 114.7(3) . .
C11B Cs1 C10A 108.2(2) . .
C7A Cs1 C10A 47.9(2) . .
C12B Cs1 C10A 103.0(2) . .
C9A Cs1 C10A 23.4(2) . .
C8A Cs1 C10A 41.5(2) . .
C13B Cs1 C10A 117.7(2) . .
O1H Cs1 C10B 119.7(3) . .
O1I Cs1 C10B 95.0(3) . .
C11B Cs1 C10B 22.7(2) . .
C7A Cs1 C10B 119.3(2) . .
C12B Cs1 C10B 41.4(2) . .
C9A Cs1 C10B 108.0(2) . .
C8A Cs1 C10B 104.2(2) . .
C13B Cs1 C10B 47.9(2) . .
C10A Cs1 C10B 127.5(2) . .
O1H Cs1 C6A 95.6(3) . .
O1I Cs1 C6A 73.7(3) . .
C11B Cs1 C6A 138.4(2) . .
C7A Cs1 C6A 23.7(2) . .
C12B Cs1 C6A 143.5(2) . .
C9A Cs1 C6A 47.9(2) . .
C8A Cs1 C6A 41.4(2) . .
C13B Cs1 C6A 158.7(2) . .
C10A Cs1 C6A 41.8(2) . .
C10B Cs1 C6A 143.0(2) . .
O1H Cs1 C2B 79.3(3) . .
O1I Cs1 C2B 104.6(3) . .
C11B Cs1 C2B 46.8(3) . .
C7A Cs1 C2B 160.6(2) . .
C12B Cs1 C2B 40.6(2) . .
C9A Cs1 C2B 136.7(2) . .
C8A Cs1 C2B 143.8(2) . .
C13B Cs1 C2B 22.9(2) . .
C10A Cs1 C2B 140.5(2) . .
C10B Cs1 C2B 41.6(2) . .
C6A Cs1 C2B 174.7(2) . .
O1D Cs2 O1F 108.9(4) . .
O1D Cs2 C10A 80.3(3) . 1_545
O1F Cs2 C10A 105.8(3) . 1_545
O1D Cs2 C11A 78.2(3) . 1_545
O1F Cs2 C11A 129.7(3) . 1_545
C10A Cs2 C11A 24.3(2) 1_545 1_545
O1D Cs2 C4C 130.3(3) . .
O1F Cs2 C4C 82.2(4) . .
C10A Cs2 C4C 144.9(2) 1_545 .
C11A Cs2 C4C 132.0(3) 1_545 .
O1D Cs2 C3C 118.2(3) . .
O1F Cs2 C3C 105.7(3) . .
C10A Cs2 C3C 134.7(2) 1_545 .
C11A Cs2 C3C 114.1(3) 1_545 .
C4C Cs2 C3C 23.6(2) . .
O1D Cs2 C1A 102.7(3) . 1_545
O1F Cs2 C1A 90.0(3) . 1_545
C10A Cs2 C1A 24.2(2) 1_545 1_545
C11A Cs2 C1A 41.5(2) 1_545 1_545
C4C Cs2 C1A 126.1(2) . 1_545
C3C Cs2 C1A 126.8(2) . 1_545
O1D Cs2 C5C 114.9(3) . .
O1F Cs2 C5C 69.1(3) . .
C10A Cs2 C5C 164.7(2) 1_545 .
C11A Cs2 C5C 154.3(3) 1_545 .
C4C Cs2 C5C 23.1(2) . .
C3C Cs2 C5C 40.6(2) . .
C1A Cs2 C5C 141.0(2) 1_545 .
O1D Cs2 C12A 96.1(3) . 1_545
O1F Cs2 C12A 135.5(3) . 1_545
C10A Cs2 C12A 42.0(2) 1_545 1_545
C11A Cs2 C12A 22.9(2) 1_545 1_545
C4C Cs2 C12A 109.2(2) . 1_545
C3C Cs2 C12A 93.1(2) . 1_545
C1A Cs2 C12A 47.9(2) 1_545 1_545
C5C Cs2 C12A 132.0(2) . 1_545
O1D Cs2 C2C 94.9(3) . .
O1F Cs2 C2C 116.3(3) . .
C10A Cs2 C2C 136.7(3) 1_545 .
C11A Cs2 C2C 112.4(3) 1_545 .
C4C Cs2 C2C 41.5(2) . .
C3C Cs2 C2C 23.4(2) . .
C1A Cs2 C2C 141.6(2) 1_545 .
C5C Cs2 C2C 47.4(2) . .
C12A Cs2 C2C 96.9(2) 1_545 .
O1D Cs2 C6C 91.6(3) . .
O1F Cs2 C6C 78.9(3) . .
C10A Cs2 C6C 171.6(2) 1_545 .
C11A Cs2 C6C 151.4(2) 1_545 .
C4C Cs2 C6C 41.7(2) . .
C3C Cs2 C6C 48.0(2) . .
C1A Cs2 C6C 164.2(2) 1_545 .
C5C Cs2 C6C 23.6(2) . .
C12A Cs2 C6C 138.0(2) 1_545 .
C2C Cs2 C6C 41.2(2) . .
O1D Cs2 C2A 121.9(3) . 1_545
O1F Cs2 C2A 94.9(3) . 1_545
C10A Cs2 C2A 41.9(2) 1_545 1_545
C11A Cs2 C2A 47.5(2) 1_545 1_545
C4C Cs2 C2A 104.3(2) . 1_545
C3C Cs2 C2A 103.8(2) . 1_545
C1A Cs2 C2A 23.2(2) 1_545 1_545
C5C Cs2 C2A 123.0(2) . 1_545
C12A Cs2 C2A 40.9(2) 1_545 1_545
C2C Cs2 C2A 121.0(2) . 1_545
C6C Cs2 C2A 145.8(2) . 1_545
O1J Cs3 O1G 98.1(6) . .
O1J Cs3 C3C 124.3(5) . .
O1G Cs3 C3C 75.8(4) . .
O1J Cs3 C2C 100.3(5) . .
O1G Cs3 C2C 78.5(4) . .
C3C Cs3 C2C 24.1(2) . .
O1J Cs3 C9B 80.6(5) . .
O1G Cs3 C9B 127.8(3) . .
C3C Cs3 C9B 145.9(2) . .
C2C Cs3 C9B 153.6(3) . .
O1J Cs3 C8B 100.0(5) . .
O1G Cs3 C8B 136.1(3) . .
C3C Cs3 C8B 122.8(2) . .
C2C Cs3 C8B 135.8(3) . .
C9B Cs3 C8B 23.2(2) . .
O1J Cs3 C10B 80.0(5) . .
O1G Cs3 C10B 104.0(3) . .
C3C Cs3 C10B 155.6(2) . .
C2C Cs3 C10B 177.4(3) . .
C9B Cs3 C10B 23.8(2) . .
C8B Cs3 C10B 41.8(2) . .
O1J Cs3 C7B 120.9(5) . .
O1G Cs3 C7B 117.9(4) . .
C3C Cs3 C7B 109.7(2) . .
C2C Cs3 C7B 130.2(3) . .
C9B Cs3 C7B 40.4(3) . .
C8B Cs3 C7B 23.0(2) . .
C10B Cs3 C7B 48.2(2) . .
O1J Cs3 C1B 100.7(5) . .
O1G Cs3 C1B 89.3(3) . .
C3C Cs3 C1B 133.8(2) . .
C2C Cs3 C1B 157.0(2) . .
C9B Cs3 C1B 41.3(2) . .
C8B Cs3 C1B 48.1(2) . .
C10B Cs3 C1B 23.9(2) . .
C7B Cs3 C1B 41.1(2) . .
O1J Cs3 C4C 136.0(5) . .
O1G Cs3 C4C 94.4(4) . .
C3C Cs3 C4C 23.4(2) . .
C2C Cs3 C4C 41.8(2) . .
C9B Cs3 C4C 122.5(2) . .
C8B Cs3 C4C 99.5(2) . .
C10B Cs3 C4C 136.8(2) . .
C7B Cs3 C4C 88.6(2) . .
C1B Cs3 C4C 121.5(2) . .
O1J Cs3 C6B 121.7(5) . .
O1G Cs3 C6B 96.0(3) . .
C3C Cs3 C6B 114.0(2) . .
C2C Cs3 C6B 138.0(2) . .
C9B Cs3 C6B 47.5(2) . .
C8B Cs3 C6B 41.0(2) . .
C10B Cs3 C6B 41.6(2) . .
C7B Cs3 C6B 23.3(2) . .
C1B Cs3 C6B 23.4(2) . .
C4C Cs3 C6B 98.5(2) . .
O1J Cs3 C1C 88.4(5) . .
O1G Cs3 C1C 100.5(3) . .
C3C Cs3 C1C 41.5(2) . .
C2C Cs3 C1C 23.8(2) . .
C9B Cs3 C1C 131.4(2) . .
C8B Cs3 C1C 119.6(2) . .
C10B Cs3 C1C 154.1(2) . .
C7B Cs3 C1C 124.5(2) . .
C1B Cs3 C1C 165.5(2) . .
C4C Cs3 C1C 47.8(2) . .
C6B Cs3 C1C 143.1(2) . .
C2A C1A C10A 121.7(9) . .
C2A C1A C6A 119.3(8) . .
C10A C1A C6A 119.0(9) . .
C2A C1A Cs2 82.0(5) . 1_565
C10A C1A Cs2 75.2(5) . 1_565
C6A C1A Cs2 112.3(6) . 1_565
C2A C1A Cs1 118.9(6) . .
C10A C1A Cs1 76.1(5) . .
C6A C1A Cs1 76.8(5) . .
Cs2 C1A Cs1 150.6(3) 1_565 .
C1A C2A C3A 119.8(9) . .
C1A C2A C13A 117.3(9) . .
C3A C2A C13A 122.9(9) . .
C1A C2A Cs2 74.8(5) . 1_565
C3A C2A Cs2 117.7(6) . 1_565
C13A C2A Cs2 79.3(6) . 1_565
C4A C3A C2A 122.1(9) . .
C4A C3A H3A 119.0 . .
C2A C3A H3A 119.0 . .
C5A C4A C3A 117.8(9) . .
C5A C4A C14A 121.2(9) . .
C3A C4A C14A 121.0(9) . .
C4A C5A C6A 123.5(9) . .
C4A C5A H5A 118.3 . .
C6A C5A H5A 118.3 . .
C5A C6A C7A 124.9(9) . .
C5A C6A C1A 117.6(8) . .
C7A C6A C1A 117.4(9) . .
C5A C6A Cs1 116.6(6) . .
C7A C6A Cs1 75.6(6) . .
C1A C6A Cs1 79.3(5) . .
C8A C7A C6A 123.6(10) . .
C8A C7A Cs1 79.9(6) . .
C6A C7A Cs1 80.7(6) . .
C8A C7A H7A 118.2 . .
C6A C7A H7A 118.2 . .
Cs1 C7A H7A 110.9 . .
C7A C8A C9A 118.1(10) . .
C7A C8A C18A 120.4(10) . .
C9A C8A C18A 121.4(10) . .
C7A C8A Cs1 77.2(6) . .
C9A C8A Cs1 77.5(6) . .
C18A C8A Cs1 112.3(6) . .
C8A C9A C10A 122.8(9) . .
C8A C9A Cs1 79.2(6) . .
C10A C9A Cs1 79.4(6) . .
C8A C9A H9A 118.6 . .
C10A C9A H9A 118.6 . .
Cs1 C9A H9A 112.8 . .
C9A C10A C1A 119.0(9) . .
C9A C10A C11A 124.7(9) . .
C1A C10A C11A 116.3(9) . .
C9A C10A Cs2 107.0(7) . 1_565
C1A C10A Cs2 80.6(5) . 1_565
C11A C10A Cs2 79.4(6) . 1_565
C9A C10A Cs1 77.1(6) . .
C1A C10A Cs1 80.3(5) . .
C11A C10A Cs1 114.9(7) . .
Cs2 C10A Cs1 159.9(3) 1_565 .
C12A C11A C10A 123.5(9) . .
C12A C11A Cs2 82.9(6) . 1_565
C10A C11A Cs2 76.3(6) . 1_565
C12A C11A H11A 118.3 . .
C10A C11A H11A 118.3 . .
Cs2 C11A H11A 112.4 1_565 .
C13A C12A C11A 118.1(9) . .
C13A C12A C22A 119.1(9) . .
C11A C12A C22A 122.8(9) . .
C13A C12A Cs2 80.5(6) . 1_565
C11A C12A Cs2 74.2(6) . 1_565
C22A C12A Cs2 117.1(6) . 1_565
C12A C13A C2A 123.0(9) . .
C12A C13A Cs2 77.3(6) . 1_565
C2A C13A Cs2 77.3(5) . 1_565
C12A C13A H13A 118.5 . .
C2A C13A H13A 118.5 . .
Cs2 C13A H13A 117.5 1_565 .
C16A C14A C4A 112.3(10) . .
C16A C14A C15A 109.0(12) . .
C4A C14A C15A 114.6(10) . .
C16A C14A C17A 109.2(12) . .
C4A C14A C17A 107.1(10) . .
C15A C14A C17A 104.2(12) . .
C14A C15A H15A 109.5 . .
C14A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C14A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C14A C16A H16A 109.5 . .
C14A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C14A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C14A C17A H17A 109.5 . .
C14A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C14A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C20A C18A C21A 108.4(16) . .
C20A C18A C19A 112.4(16) . .
C21A C18A C19A 105.3(16) . .
C20A C18A C8A 108.5(12) . .
C21A C18A C8A 113.7(13) . .
C19A C18A C8A 108.7(13) . .
H19D C19D H19E 109.5 . .
H19D C19D H19F 109.5 . .
H19E C19D H19F 109.5 . .
H20D C20D H20E 109.5 . .
H20D C20D H20F 109.5 . .
H20E C20D H20F 109.5 . .
H21D C21D H21E 109.5 . .
H21D C21D H21F 109.5 . .
H21E C21D H21F 109.5 . .
C23A C22A C25A 109.3(11) . .
C23A C22A C12A 110.1(9) . .
C25A C22A C12A 109.1(10) . .
C23A C22A C24A 108.4(10) . .
C25A C22A C24A 108.9(10) . .
C12A C22A C24A 110.9(9) . .
C22A C23A H23A 109.5 . .
C22A C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C22A C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C22A C24A H24A 109.5 . .
C22A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C22A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C22A C25A H25A 109.5 . .
C22A C25A H25B 109.5 . .
H25A C25A H25B 109.5 . .
C22A C25A H25C 109.5 . .
H25A C25A H25C 109.5 . .
H25B C25A H25C 109.5 . .
C6B C1B C2B 121.6(9) . .
C6B C1B C10B 120.1(9) . .
C2B C1B C10B 118.2(9) . .
C6B C1B Cs3 79.1(5) . .
C2B C1B Cs3 115.8(6) . .
C10B C1B Cs3 77.3(5) . .
C6B C1B Cs1 117.4(6) . .
C2B C1B Cs1 76.3(6) . .
C10B C1B Cs1 74.9(5) . .
Cs3 C1B Cs1 152.1(3) . .
C13B C2B C3B 123.6(10) . .
C13B C2B C1B 120.1(9) . .
C3B C2B C1B 116.2(9) . .
C13B C2B Cs1 76.9(6) . .
C3B C2B Cs1 115.5(7) . .
C1B C2B Cs1 80.2(6) . .
C4B C3B C2B 123.6(9) . .
C4B C3B H3B 118.2 . .
C2B C3B H3B 118.2 . .
C5B C4B C3B 118.4(9) . .
C5B C4B C14B 120.9(9) . .
C3B C4B C14B 120.7(9) . .
C4B C5B C6B 122.8(9) . .
C4B C5B H5B 118.6 . .
C6B C5B H5B 118.6 . .
C7B C6B C1B 119.3(9) . .
C7B C6B C5B 123.4(9) . .
C1B C6B C5B 117.3(9) . .
C7B C6B Cs3 76.8(5) . .
C1B C6B Cs3 77.5(5) . .
C5B C6B Cs3 115.2(6) . .
C8B C7B C6B 121.6(10) . .
C8B C7B Cs3 77.7(6) . .
C6B C7B Cs3 79.8(6) . .
C8B C7B H7B 119.2 . .
C6B C7B H7B 119.2 . .
Cs3 C7B H7B 113.5 . .
C7B C8B C9B 119.4(10) . .
C7B C8B C18B 121.0(9) . .
C9B C8B C18B 119.4(9) . .
C7B C8B Cs3 79.3(6) . .
C9B C8B Cs3 78.1(6) . .
C18B C8B Cs3 116.2(6) . .
C8B C9B C10B 122.6(9) . .
C8B C9B Cs3 78.8(6) . .
C10B C9B Cs3 79.0(6) . .
C8B C9B H9B 118.7 . .
C10B C9B H9B 118.7 . .
Cs3 C9B H9B 113.7 . .
C11B C10B C9B 125.8(9) . .
C11B C10B C1B 117.2(10) . .
C9B C10B C1B 116.9(9) . .
C11B C10B Cs1 76.0(6) . .
C9B C10B Cs1 114.5(6) . .
C1B C10B Cs1 81.4(5) . .
C11B C10B Cs3 111.2(7) . .
C9B C10B Cs3 77.1(5) . .
C1B C10B Cs3 78.8(5) . .
Cs1 C10B Cs3 160.0(3) . .
C10B C11B C12B 125.0(10) . .
C10B C11B Cs1 81.3(6) . .
C12B C11B Cs1 79.2(6) . .
C10B C11B H11B 117.5 . .
C12B C11B H11B 117.5 . .
Cs1 C11B H11B 111.5 . .
C13B C12B C11B 117.9(10) . .
C13B C12B C22B 118.8(10) . .
C11B C12B C22B 123.3(10) . .
C13B C12B Cs1 79.8(6) . .
C11B C12B Cs1 77.3(6) . .
C22B C12B Cs1 112.1(7) . .
C12B C13B C2B 121.3(10) . .
C12B C13B Cs1 77.2(6) . .
C2B C13B Cs1 80.2(6) . .
C12B C13B H13B 119.3 . .
C2B C13B H13B 119.3 . .
Cs1 C13B H13B 113.6 . .
C17B C14B C16B 110(2) . .
C17B C14B C15B 115.0(19) . .
C16B C14B C15B 101(2) . .
C17B C14B C4B 111.6(18) . .
C16B C14B C4B 106.1(17) . .
C15B C14B C4B 111.4(12) . .
H15G C15E H15H 109.5 . .
H15G C15E H15I 109.5 . .
H15H C15E H15I 109.5 . .
H16G C16E H16H 109.5 . .
H16G C16E H16I 109.5 . .
H16H C16E H16I 109.5 . .
H17G C17E H17H 109.5 . .
H17G C17E H17I 109.5 . .
H17H C17E H17I 109.5 . .
C20B C18B C19B 108.8(11) . .
C20B C18B C21B 106.7(11) . .
C19B C18B C21B 107.7(11) . .
C20B C18B C8B 113.4(9) . .
C19B C18B C8B 111.7(9) . .
C21B C18B C8B 108.2(9) . .
C18B C19B H19G 109.5 . .
C18B C19B H19H 109.5 . .
H19G C19B H19H 109.5 . .
C18B C19B H19I 109.5 . .
H19G C19B H19I 109.5 . .
H19H C19B H19I 109.5 . .
C18B C20B H20G 109.5 . .
C18B C20B H20H 109.5 . .
H20G C20B H20H 109.5 . .
C18B C20B H20I 109.5 . .
H20G C20B H20I 109.5 . .
H20H C20B H20I 109.5 . .
C18B C21B H21G 109.5 . .
C18B C21B H21H 109.5 . .
H21G C21B H21H 109.5 . .
C18B C21B H21I 109.5 . .
H21G C21B H21I 109.5 . .
H21H C21B H21I 109.5 . .
C23B C22B C25B 110.7(16) . .
C23B C22B C12B 115.3(14) . .
C25B C22B C12B 110.2(13) . .
C23B C22B C24B 109.9(16) . .
C25B C22B C24B 101.6(14) . .
C12B C22B C24B 108.3(11) . .
H23G C23E H23H 109.5 . .
H23G C23E H23I 109.5 . .
H23H C23E H23I 109.5 . .
H24G C24E H24H 109.5 . .
H24G C24E H24I 109.5 . .
H24H C24E H24I 109.5 . .
H25G C25E H25H 109.5 . .
H25G C25E H25I 109.5 . .
H25H C25E H25I 109.5 . .
C10C C1C C2C 119.8(9) . .
C10C C1C C6C 120.2(9) . .
C2C C1C C6C 120.0(10) . .
C10C C1C Cs3 114.5(7) . .
C2C C1C Cs3 72.5(5) . .
C6C C1C Cs3 82.8(5) . .
C10C C1C Cs2 116.3(7) . .
C2C C1C Cs2 77.5(6) . .
C6C C1C Cs2 77.6(6) . .
Cs3 C1C Cs2 128.9(3) . .
C3C C2C C13C 122.4(10) . .
C3C C2C C1C 119.0(10) . .
C13C C2C C1C 118.6(10) . .
C3C C2C Cs3 77.9(5) . .
C13C C2C Cs3 107.2(7) . .
C1C C2C Cs3 83.7(6) . .
C3C C2C Cs2 74.8(6) . .
C13C C2C Cs2 117.7(7) . .
C1C C2C Cs2 79.1(6) . .
Cs3 C2C Cs2 134.9(3) . .
C4C C3C C2C 121.9(10) . .
C4C C3C Cs3 83.4(6) . .
C2C C3C Cs3 78.1(6) . .
C4C C3C Cs2 77.3(6) . .
C2C C3C Cs2 81.8(6) . .
Cs3 C3C Cs2 138.7(3) . .
C4C C3C H3C 119.0 . .
C2C C3C H3C 119.0 . .
Cs3 C3C H3C 109.4 . .
Cs2 C3C H3C 111.9 . .
C5C C4C C3C 118.4(9) . .
C5C C4C C14C 121.6(9) . .
C3C C4C C14C 119.9(9) . .
C5C C4C Cs2 80.1(6) . .
C3C C4C Cs2 79.1(5) . .
C14C C4C Cs2 110.5(6) . .
C5C C4C Cs3 82.1(6) . .
C3C C4C Cs3 73.2(5) . .
C14C C4C Cs3 114.7(6) . .
Cs2 C4C Cs3 134.3(3) . .
C4C C5C C6C 123.4(10) . .
C4C C5C Cs2 76.8(6) . .
C6C C5C Cs2 81.0(5) . .
C4C C5C Cs3 75.5(6) . .
C6C C5C Cs3 80.5(6) . .
Cs2 C5C Cs3 129.9(3) . .
C4C C5C H5C 118.3 . .
C6C C5C H5C 118.3 . .
Cs2 C5C H5C 113.9 . .
Cs3 C5C H5C 115.9 . .
C7C C6C C5C 125.0(9) . .
C7C C6C C1C 117.7(9) . .
C5C C6C C1C 117.2(9) . .
C7C C6C Cs2 115.6(6) . .
C5C C6C Cs2 75.3(5) . .
C1C C6C Cs2 79.0(6) . .
C7C C6C Cs3 118.4(7) . .
C5C C6C Cs3 76.7(5) . .
C1C C6C Cs3 74.2(5) . .
Cs2 C6C Cs3 125.9(3) . .
C8C C7C C6C 123.8(10) . .
C8C C7C H7C 118.1 . .
C6C C7C H7C 118.1 . .
C7C C8C C9C 116.8(10) . .
C7C C8C C18C 120.0(10) . .
C9C C8C C18C 123.1(10) . .
C10C C9C C8C 122.7(10) . .
C10C C9C H9C 118.7 . .
C8C C9C H9C 118.7 . .
C9C C10C C1C 118.7(10) . .
C9C C10C C11C 122.7(10) . .
C1C C10C C11C 118.6(10) . .
C12C C11C C10C 123.4(11) . .
C12C C11C H11C 118.3 . .
C10C C11C H11C 118.3 . .
C11C C12C C13C 117.8(10) . .
C11C C12C C22C 121.4(11) . .
C13C C12C C22C 120.7(10) . .
C2C C13C C12C 121.6(10) . .
C2C C13C H13C 119.2 . .
C12C C13C H13C 119.2 . .
C15C C14C C16C 110.4(11) . .
C15C C14C C4C 113.5(9) . .
C16C C14C C4C 111.3(9) . .
C15C C14C C17C 104.3(11) . .
C16C C14C C17C 107.9(10) . .
C4C C14C C17C 109.1(9) . .
C14C C15C H15J 109.5 . .
C14C C15C H15K 109.5 . .
H15J C15C H15K 109.5 . .
C14C C15C H15L 109.5 . .
H15J C15C H15L 109.5 . .
H15K C15C H15L 109.5 . .
C14C C16C H16J 109.5 . .
C14C C16C H16K 109.5 . .
H16J C16C H16K 109.5 . .
C14C C16C H16L 109.5 . .
H16J C16C H16L 109.5 . .
H16K C16C H16L 109.5 . .
C14C C17C H17J 109.5 . .
C14C C17C H17K 109.5 . .
H17J C17C H17K 109.5 . .
C14C C17C H17L 109.5 . .
H17J C17C H17L 109.5 . .
H17K C17C H17L 109.5 . .
C21C C18C C19C 106.5(13) . .
C21C C18C C20C 109.6(13) . .
C19C C18C C20C 108.8(12) . .
C21C C18C C8C 111.4(10) . .
C19C C18C C8C 110.8(11) . .
C20C C18C C8C 109.6(10) . .
C18C C19C H19J 109.5 . .
C18C C19C H19K 109.5 . .
H19J C19C H19K 109.5 . .
C18C C19C H19L 109.5 . .
H19J C19C H19L 109.5 . .
H19K C19C H19L 109.5 . .
C18C C20C H20J 109.5 . .
C18C C20C H20K 109.5 . .
H20J C20C H20K 109.5 . .
C18C C20C H20L 109.5 . .
H20J C20C H20L 109.5 . .
H20K C20C H20L 109.5 . .
C18C C21C H21J 109.5 . .
C18C C21C H21K 109.5 . .
H21J C21C H21K 109.5 . .
C18C C21C H21L 109.5 . .
H21J C21C H21L 109.5 . .
H21K C21C H21L 109.5 . .
C25C C22C C24C 110.1(13) . .
C25C C22C C12C 113.4(11) . .
C24C C22C C12C 110.0(10) . .
C25C C22C C23C 109.8(11) . .
C24C C22C C23C 106.2(12) . .
C12C C22C C23C 107.1(11) . .
C22C C23C H23J 109.5 . .
C22C C23C H23K 109.5 . .
H23J C23C H23K 109.5 . .
C22C C23C H23L 109.5 . .
H23J C23C H23L 109.5 . .
H23K C23C H23L 109.5 . .
C22C C24C H24J 109.5 . .
C22C C24C H24K 109.5 . .
H24J C24C H24K 109.5 . .
C22C C24C H24L 109.5 . .
H24J C24C H24L 109.5 . .
H24K C24C H24L 109.5 . .
C22C C25C H25J 109.5 . .
C22C C25C H25K 109.5 . .
H25J C25C H25K 109.5 . .
C22C C25C H25L 109.5 . .
H25J C25C H25L 109.5 . .
H25K C25C H25L 109.5 . .
C2D O1D C5D 108.3(19) . .
C2D O1D Cs2 122.9(16) . .
C5D O1D Cs2 118.3(12) . .
O1D C2D C3D 114(3) . .
O1D C2D Cs2 40.4(12) . .
C3D C2D Cs2 140(2) . .
O1D C2D H2D1 108.7 . .
C3D C2D H2D1 108.7 . .
Cs2 C2D H2D1 70.6 . .
O1D C2D H2D2 108.7 . .
C3D C2D H2D2 108.7 . .
Cs2 C2D H2D2 108.8 . .
H2D1 C2D H2D2 107.6 . .
C4D C3D C2D 100(2) . .
C4D C3D H3D1 111.7 . .
C2D C3D H3D1 111.7 . .
C4D C3D H3D2 111.7 . .
C2D C3D H3D2 111.7 . .
H3D1 C3D H3D2 109.5 . .
C3D C4D C5D 109(2) . .
C3D C4D H4D1 110.0 . .
C5D C4D H4D1 110.0 . .
C3D C4D H4D2 110.0 . .
C5D C4D H4D2 110.0 . .
H4D1 C4D H4D2 108.4 . .
O1D C5D C4D 108.0(19) . .
O1D C5D Cs2 43.5(9) . .
C4D C5D Cs2 141.7(16) . .
O1D C5D H5D1 110.1 . .
C4D C5D H5D1 110.1 . .
Cs2 C5D H5D1 105.0 . .
O1D C5D H5D2 110.1 . .
C4D C5D H5D2 110.1 . .
Cs2 C5D H5D2 71.5 . .
H5D1 C5D H5D2 108.4 . .
C2F O1F C5F 103.6(16) . .
C2F O1F Cs2 113.6(14) . .
C5F O1F Cs2 119.6(13) . .
O1F C2F C3F 107(2) . .
O1F C2F Cs2 47.2(11) . .
C3F C2F Cs2 97.9(15) . .
O1F C2F H2F1 110.3 . .
C3F C2F H2F1 110.3 . .
Cs2 C2F H2F1 149.3 . .
O1F C2F H2F2 110.3 . .
C3F C2F H2F2 110.3 . .
Cs2 C2F H2F2 70.9 . .
H2F1 C2F H2F2 108.5 . .
C2F C3F C4F 101(2) . .
C2F C3F H3F1 111.7 . .
C4F C3F H3F1 111.7 . .
C2F C3F H3F2 111.7 . .
C4F C3F H3F2 111.7 . .
H3F1 C3F H3F2 109.4 . .
C5F C4F C3F 103(2) . .
C5F C4F H4F1 111.1 . .
C3F C4F H4F1 111.1 . .
C5F C4F H4F2 111.1 . .
C3F C4F H4F2 111.1 . .
H4F1 C4F H4F2 109.1 . .
C4F C5F O1F 103.7(18) . .
C4F C5F H5F1 111.0 . .
O1F C5F H5F1 111.0 . .
C4F C5F H5F2 111.0 . .
O1F C5F H5F2 111.0 . .
H5F1 C5F H5F2 109.0 . .
C2G O1G C5G 106(2) . .
C2G O1G Cs3 104.6(16) . .
C5G O1G Cs3 130.4(17) . .
O1G C2G C3G 114(3) . .
O1G C2G Cs3 54.2(13) . .
C3G C2G Cs3 162(3) . .
O1G C2G H2G1 108.7 . .
C3G C2G H2G1 108.7 . .
Cs3 C2G H2G1 88.8 . .
O1G C2G H2G2 108.7 . .
C3G C2G H2G2 108.7 . .
Cs3 C2G H2G2 67.7 . .
H2G1 C2G H2G2 107.6 . .
C2G C3G C4G 95(3) . .
C2G C3G H3G1 112.8 . .
C4G C3G H3G1 112.8 . .
C2G C3G H3G2 112.8 . .
C4G C3G H3G2 112.8 . .
H3G1 C3G H3G2 110.3 . .
C5G C4G C3G 105(3) . .
C5G C4G H4G1 110.7 . .
C3G C4G H4G1 110.7 . .
C5G C4G H4G2 110.7 . .
C3G C4G H4G2 110.7 . .
H4G1 C4G H4G2 108.8 . .
C4G C5G O1G 104(3) . .
C4G C5G H5G1 110.9 . .
O1G C5G H5G1 110.9 . .
C4G C5G H5G2 110.9 . .
O1G C5G H5G2 110.9 . .
H5G1 C5G H5G2 108.9 . .
C2H O1H C5H 109.4(15) . .
C2H O1H Cs1 105.7(12) . .
C5H O1H Cs1 120.3(12) . .
O1H C2H C3H 105.7(19) . .
O1H C2H Cs1 53.4(10) . .
C3H C2H Cs1 108.8(16) . .
O1H C2H H2H1 110.6 . .
C3H C2H H2H1 110.6 . .
Cs1 C2H H2H1 140.4 . .
O1H C2H H2H2 110.6 . .
C3H C2H H2H2 110.6 . .
Cs1 C2H H2H2 59.5 . .
H2H1 C2H H2H2 108.7 . .
C2H C3H C4H 105(2) . .
C2H C3H H3H1 110.8 . .
C4H C3H H3H1 110.8 . .
C2H C3H H3H2 110.8 . .
C4H C3H H3H2 110.8 . .
H3H1 C3H H3H2 108.9 . .
C5H C4H C3H 102.3(17) . .
C5H C4H H4H1 111.3 . .
C3H C4H H4H1 111.3 . .
C5H C4H H4H2 111.3 . .
C3H C4H H4H2 111.3 . .
H4H1 C4H H4H2 109.2 . .
O1H C5H C4H 107.9(15) . .
O1H C5H H5H1 110.1 . .
C4H C5H H5H1 110.1 . .
O1H C5H H5H2 110.1 . .
C4H C5H H5H2 110.1 . .
H5H1 C5H H5H2 108.4 . .
C5I O1I C2I 112.0(17) . .
C5I O1I Cs1 99.1(15) . .
C2I O1I Cs1 122.1(11) . .
O1I C2I C3I 105.5(15) . .
O1I C2I H2I1 110.6 . .
C3I C2I H2I1 110.6 . .
O1I C2I H2I2 110.6 . .
C3I C2I H2I2 110.6 . .
H2I1 C2I H2I2 108.8 . .
C4I C3I C2I 99.7(16) . .
C4I C3I H3I1 111.8 . .
C2I C3I H3I1 111.8 . .
C4I C3I H3I2 111.8 . .
C2I C3I H3I2 111.8 . .
H3I1 C3I H3I2 109.6 . .
C3I C4I C5I 101.6(18) . .
C3I C4I H4I1 111.5 . .
C5I C4I H4I1 111.5 . .
C3I C4I H4I2 111.5 . .
C5I C4I H4I2 111.5 . .
H4I1 C4I H4I2 109.3 . .
O1I C5I C4I 102.5(19) . .
O1I C5I Cs1 60.2(13) . .
C4I C5I Cs1 95.5(14) . .
O1I C5I H5I1 111.3 . .
C4I C5I H5I1 111.3 . .
Cs1 C5I H5I1 58.6 . .
O1I C5I H5I2 111.3 . .
C4I C5I H5I2 111.3 . .
Cs1 C5I H5I2 153.3 . .
H5I1 C5I H5I2 109.2 . .
C4J O1J C1J 108(2) . .
C4J O1J Cs3 107(3) . .
C1J O1J Cs3 111(3) . .
C2J C3J C4J 100(2) . .
C2J C3J H3J1 111.8 . .
C4J C3J H3J1 111.8 . .
C2J C3J H3J2 111.8 . .
C4J C3J H3J2 111.7 . .
H3J1 C3J H3J2 109.5 . .
O1J C4J C3J 104(2) . .
O1J C4J Cs3 51(3) . .
C3J C4J Cs3 127(4) . .
O1J C4J H4J1 110.9 . .
C3J C4J H4J1 111.0 . .
Cs3 C4J H4J1 121.4 . .
O1J C4J H4J2 110.9 . .
C3J C4J H4J2 110.9 . .
Cs3 C4J H4J2 60.1 . .
H4J1 C4J H4J2 108.9 . .
C3J C2J C1J 98(2) . .
C3J C2J H2J1 112.2 . .
C1J C2J H2J1 112.2 . .
C3J C2J H2J2 112.2 . .
C1J C2J H2J2 112.3 . .
H2J1 C2J H2J2 109.8 . .
O1J C1J C2J 102(3) . .
O1J C1J Cs3 48(2) . .
C2J C1J Cs3 99(4) . .
O1J C1J H1J1 111.3 . .
C2J C1J H1J1 111.3 . .
Cs3 C1J H1J1 67.9 . .
O1J C1J H1J2 111.3 . .
C2J C1J H1J2 111.4 . .
Cs3 C1J H1J2 147.3 . .
H1J1 C1J H1J2 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O1H 3.021(13) .
Cs1 O1I 3.070(13) .
Cs1 C11B 3.401(10) .
Cs1 C7A 3.418(11) .
Cs1 C12B 3.424(10) .
Cs1 C9A 3.430(10) .
Cs1 C8A 3.451(11) .
Cs1 C13B 3.457(10) .
Cs1 C10A 3.459(10) .
Cs1 C10B 3.465(9) .
Cs1 C6A 3.481(10) .
Cs1 C2B 3.497(10) .
Cs2 O1D 2.978(11) .
Cs2 O1F 3.128(15) .
Cs2 C10A 3.367(10) 1_545
Cs2 C11A 3.407(10) 1_545
Cs2 C4C 3.410(9) .
Cs2 C3C 3.433(10) .
Cs2 C1A 3.436(9) 1_545
Cs2 C5C 3.450(10) .
Cs2 C12A 3.513(10) 1_545
Cs2 C2C 3.520(10) .
Cs2 C6C 3.523(10) .
Cs2 C2A 3.527(9) 1_545
Cs3 O1J 3.02(2) .
Cs3 O1G 3.053(16) .
Cs3 C3C 3.379(10) .
Cs3 C2C 3.382(10) .
Cs3 C9B 3.452(10) .
Cs3 C8B 3.460(10) .
Cs3 C10B 3.476(9) .
Cs3 C7B 3.479(10) .
Cs3 C1B 3.496(9) .
Cs3 C4C 3.505(10) .
Cs3 C6B 3.517(9) .
Cs3 C1C 3.525(10) .
C1A C2A 1.402(13) .
C1A C10A 1.426(13) .
C1A C6A 1.449(13) .
C1A Cs2 3.436(9) 1_565
C2A C3A 1.414(13) .
C2A C13A 1.433(13) .
C2A Cs2 3.527(9) 1_565
C3A C4A 1.389(14) .
C3A H3A 0.9500 .
C4A C5A 1.389(13) .
C4A C14A 1.514(14) .
C5A C6A 1.408(13) .
C5A H5A 0.9500 .
C6A C7A 1.418(13) .
C7A C8A 1.365(14) .
C7A H7A 0.9500 .
C8A C9A 1.393(15) .
C8A C18A 1.547(14) .
C9A C10A 1.398(14) .
C9A H9A 0.9500 .
C10A C11A 1.428(14) .
C10A Cs2 3.367(10) 1_565
C11A C12A 1.378(14) .
C11A Cs2 3.407(10) 1_565
C11A H11A 0.9500 .
C12A C13A 1.366(13) .
C12A C22A 1.532(15) .
C12A Cs2 3.513(10) 1_565
C13A Cs2 3.552(10) 1_565
C13A H13A 0.9500 .
C14A C16A 1.481(17) .
C14A C15A 1.522(17) .
C14A C17A 1.530(19) .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18A C20A 1.48(3) .
C18A C21A 1.51(3) .
C18A C19A 1.52(3) .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
C20A H20A 0.9800 .
C20A H20B 0.9800 .
C20A H20C 0.9800 .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
C19D H19D 0.9800 .
C19D H19E 0.9800 .
C19D H19F 0.9800 .
C20D H20D 0.9800 .
C20D H20E 0.9800 .
C20D H20F 0.9800 .
C21D H21D 0.9800 .
C21D H21E 0.9800 .
C21D H21F 0.9800 .
C22A C23A 1.500(15) .
C22A C25A 1.510(17) .
C22A C24A 1.553(16) .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9800 .
C25A H25B 0.9800 .
C25A H25C 0.9800 .
C1B C6B 1.424(14) .
C1B C2B 1.434(14) .
C1B C10B 1.444(14) .
C2B C13B 1.380(14) .
C2B C3B 1.424(14) .
C3B C4B 1.393(14) .
C3B H3B 0.9500 .
C4B C5B 1.372(13) .
C4B C14B 1.558(14) .
C5B C6B 1.433(13) .
C5B H5B 0.9500 .
C6B C7B 1.414(13) .
C7B C8B 1.384(14) .
C7B H7B 0.9500 .
C8B C9B 1.389(14) .
C8B C18B 1.546(14) .
C9B C10B 1.432(14) .
C9B H9B 0.9500 .
C10B C11B 1.351(14) .
C11B C12B 1.392(15) .
C11B H11B 0.9500 .
C12B C13B 1.373(14) .
C12B C22B 1.566(15) .
C13B H13B 0.9500 .
C14B C17B 1.47(4) .
C14B C16B 1.50(4) .
C14B C15B 1.55(2) .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C15E H15G 0.9800 .
C15E H15H 0.9800 .
C15E H15I 0.9800 .
C16E H16G 0.9800 .
C16E H16H 0.9800 .
C16E H16I 0.9800 .
C17E H17G 0.9800 .
C17E H17H 0.9800 .
C17E H17I 0.9800 .
C18B C20B 1.516(16) .
C18B C19B 1.517(16) .
C18B C21B 1.536(16) .
C19B H19G 0.9800 .
C19B H19H 0.9800 .
C19B H19I 0.9800 .
C20B H20G 0.9800 .
C20B H20H 0.9800 .
C20B H20I 0.9800 .
C21B H21G 0.9800 .
C21B H21H 0.9800 .
C21B H21I 0.9800 .
C22B C23B 1.47(3) .
C22B C25B 1.53(3) .
C22B C24B 1.65(2) .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B H25D 0.9800 .
C25B H25E 0.9800 .
C25B H25F 0.9800 .
C23E H23G 0.9800 .
C23E H23H 0.9800 .
C23E H23I 0.9800 .
C24E H24G 0.9800 .
C24E H24H 0.9800 .
C24E H24I 0.9800 .
C25E H25G 0.9800 .
C25E H25H 0.9800 .
C25E H25I 0.9800 .
C1C C10C 1.417(14) .
C1C C2C 1.431(14) .
C1C C6C 1.433(14) .
C2C C3C 1.410(13) .
C2C C13C 1.417(14) .
C3C C4C 1.401(14) .
C3C H3C 0.9500 .
C4C C5C 1.376(14) .
C4C C14C 1.528(14) .
C5C C6C 1.430(13) .
C5C H5C 0.9500 .
C6C C7C 1.400(14) .
C7C C8C 1.395(14) .
C7C H7C 0.9500 .
C8C C9C 1.410(16) .
C8C C18C 1.538(16) .
C9C C10C 1.402(15) .
C9C H9C 0.9500 .
C10C C11C 1.424(15) .
C11C C12C 1.359(15) .
C11C H11C 0.9500 .
C12C C13C 1.432(15) .
C12C C22C 1.542(16) .
C13C H13C 0.9500 .
C14C C15C 1.501(17) .
C14C C16C 1.518(16) .
C14C C17C 1.541(16) .
C15C H15J 0.9800 .
C15C H15K 0.9800 .
C15C H15L 0.9800 .
C16C H16J 0.9800 .
C16C H16K 0.9800 .
C16C H16L 0.9800 .
C17C H17J 0.9800 .
C17C H17K 0.9800 .
C17C H17L 0.9800 .
C18C C21C 1.491(17) .
C18C C19C 1.526(19) .
C18C C20C 1.527(19) .
C19C H19J 0.9800 .
C19C H19K 0.9800 .
C19C H19L 0.9800 .
C20C H20J 0.9800 .
C20C H20K 0.9800 .
C20C H20L 0.9800 .
C21C H21J 0.9800 .
C21C H21K 0.9800 .
C21C H21L 0.9800 .
C22C C25C 1.486(17) .
C22C C24C 1.513(19) .
C22C C23C 1.541(19) .
C23C H23J 0.9800 .
C23C H23K 0.9800 .
C23C H23L 0.9800 .
C24C H24J 0.9800 .
C24C H24K 0.9800 .
C24C H24L 0.9800 .
C25C H25J 0.9800 .
C25C H25K 0.9800 .
C25C H25L 0.9800 .
O1D C2D 1.32(3) .
O1D C5D 1.35(2) .
C2D C3D 1.45(3) .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
C3D C4D 1.437(17) .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C4D C5D 1.45(3) .
C4D H4D1 0.9900 .
C4D H4D2 0.9900 .
C5D H5D1 0.9900 .
C5D H5D2 0.9900 .
O1F C2F 1.41(2) .
O1F C5F 1.43(2) .
C2F C3F 1.44(3) .
C2F H2F1 0.9900 .
C2F H2F2 0.9900 .
C3F C4F 1.63(3) .
C3F H3F1 0.9900 .
C3F H3F2 0.9900 .
C4F C5F 1.459(16) .
C4F H4F1 0.9900 .
C4F H4F2 0.9900 .
C5F H5F1 0.9900 .
C5F H5F2 0.9900 .
O1G C2G 1.36(3) .
O1G C5G 1.50(3) .
C2G C3G 1.475(18) .
C2G H2G1 0.9900 .
C2G H2G2 0.9900 .
C3G C4G 1.58(4) .
C3G H3G1 0.9900 .
C3G H3G2 0.9900 .
C4G C5G 1.50(4) .
C4G H4G1 0.9900 .
C4G H4G2 0.9900 .
C5G H5G1 0.9900 .
C5G H5G2 0.9900 .
O1H C2H 1.34(2) .
O1H C5H 1.43(2) .
C2H C3H 1.479(17) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
C3H C4H 1.50(3) .
C3H H3H1 0.9900 .
C3H H3H2 0.9900 .
C4H C5H 1.48(2) .
C4H H4H1 0.9900 .
C4H H4H2 0.9900 .
C5H H5H1 0.9900 .
C5H H5H2 0.9900 .
O1I C5I 1.25(2) .
O1I C2I 1.39(2) .
C2I C3I 1.55(2) .
C2I H2I1 0.9900 .
C2I H2I2 0.9900 .
C3I C4I 1.49(2) .
C3I H3I1 0.9900 .
C3I H3I2 0.9900 .
C4I C5I 1.546(17) .
C4I H4I1 0.9900 .
C4I H4I2 0.9900 .
C5I H5I1 0.9900 .
C5I H5I2 0.9900 .
O1J C4J 1.445(19) .
O1J C1J 1.454(19) .
C3J C2J 1.50(2) .
C3J C4J 1.50(2) .
C3J H3J1 0.9900 .
C3J H3J2 0.9900 .
C4J H4J1 0.9900 .
C4J H4J2 0.9900 .
C2J C1J 1.51(2) .
C2J H2J1 0.9900 .
C2J H2J2 0.9900 .
C1J H1J1 0.9900 .
C1J H1J2 0.9900 .
