#------------------------------------------------------------------------------
#$Date: 2016-10-05 12:25:36 +0300 (Wed, 05 Oct 2016) $
#$Revision: 186934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/67/4086702.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_4086702
loop_
_publ_author_name
'Spisak, Sarah N.'
'Li, Jingbai'
'Rogachev, Andrey Yu.'
'Wei, Zheng'
'Papaianina, Olena'
'Amsharov, Konstantin'
'Rybalchenko, Alexey V.'
'Goryunkov, Alexey A.'
'Petrukhina, Marina A.'
_publ_section_title
;
 From Corannulene to Indacenopicene: Effect of Carbon Framework Topology
 on Aromaticity and Reduction Limits
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3105
_journal_paper_doi               10.1021/acs.organomet.6b00395
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C42 H44 Cs2 O7'
_chemical_formula_weight         926.59
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.756(2)
_cell_angle_beta                 106.607(2)
_cell_angle_gamma                112.989(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0410(5)
_cell_length_b                   11.6020(5)
_cell_length_c                   16.6071(7)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      4.20
_cell_volume                     1845.68(15)
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC ImuS micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44466
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         74.90
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    15.813
_exptl_absorpt_correction_T_max  0.4040
_exptl_absorpt_correction_T_min  0.3008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     1185
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+8.4493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                5969
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00395_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        1845.68(14)
_cod_database_code               4086702
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 0.55989(5) 0.49291(4) 0.40330(3) 0.05488(16) Uani 1 1 d . . .
Cs2 Cs 0.42475(5) -0.02116(4) 0.09303(2) 0.04934(14) Uani 1 1 d . . .
O2 O 0.5852(6) 0.3172(5) 0.5651(3) 0.0646(14) Uani 1 1 d . . .
O3 O 0.3258(6) 0.2510(5) 0.4413(4) 0.0648(15) Uani 1 1 d . . .
O4 O 0.2203(5) 0.4297(5) 0.4026(3) 0.0610(13) Uani 1 1 d . . .
O5 O 0.6408(5) -0.1354(5) 0.0686(3) 0.0497(11) Uani 1 1 d . . .
O6 O 0.7874(5) 0.1283(5) 0.1053(3) 0.0477(10) Uani 1 1 d . . .
O7 O 0.6143(5) 0.2522(4) 0.0572(3) 0.0494(11) Uani 1 1 d . . .
C1 C 0.6104(13) 0.3402(13) 0.2525(13) 0.040(3) Uani 0.540(5) 1 d PDU A 1
C2 C 0.3909(13) 0.1962(14) 0.2208(13) 0.042(3) Uani 0.540(5) 1 d PDU A 1
C3 C 0.4746(13) 0.3152(12) 0.2075(8) 0.039(2) Uani 0.540(5) 1 d PDU A 1
C4 C 0.2741(14) 0.3539(13) 0.1523(12) 0.040(3) Uani 0.540(5) 1 d PDU A 1
H4 H 0.2289 0.4055 0.1291 0.049 Uiso 0.540(5) 1 calc PR A 1
C5 C 0.5279(13) 0.5370(11) 0.2022(10) 0.037(3) Uani 0.540(5) 1 d PDU A 1
C6 C 0.6693(15) 0.5566(12) 0.2419(8) 0.036(2) Uani 0.540(5) 1 d PDU A 1
C7 C 0.6254(13) 0.2453(11) 0.3005(8) 0.040(2) Uani 0.540(5) 1 d PDU A 1
C8 C 0.4125(16) 0.0345(14) 0.3054(15) 0.055(4) Uani 0.540(5) 1 d PDU A 1
H8 H 0.4623 -0.0035 0.3427 0.066 Uiso 0.540(5) 1 calc PR A 1
C9 C 0.8400(12) 0.5068(12) 0.3380(8) 0.039(2) Uani 0.540(5) 1 d PDU A 1
C10 C 0.6158(13) 0.7669(13) 0.2526(8) 0.044(2) Uani 0.540(5) 1 d PDU A 1
H10 H 0.5981 0.8407 0.2499 0.053 Uiso 0.540(5) 1 calc PR A 1
C11 C 0.8833(14) 0.6463(13) 0.3533(9) 0.042(2) Uani 0.540(5) 1 d PDU A 1
C12 C 0.7138(10) 0.4630(10) 0.2703(7) 0.039(2) Uani 0.540(5) 1 d PDU A 1
C13 C 0.9887(13) 0.7514(13) 0.4149(8) 0.045(3) Uani 0.540(5) 1 d PDU A 1
H13 H 1.0650 0.7448 0.4556 0.054 Uiso 0.540(5) 1 calc PR A 1
C14 C 0.5079(14) 0.6518(12) 0.2087(8) 0.043(2) Uani 0.540(5) 1 d PDU A 1
H14 H 0.4179 0.6484 0.1819 0.051 Uiso 0.540(5) 1 calc PR A 1
C15 C 0.4227(11) 0.4080(10) 0.1808(6) 0.039(2) Uani 0.540(5) 1 d PDU A 1
C16 C 0.7730(12) 0.6689(12) 0.2952(7) 0.036(2) Uani 0.540(5) 1 d PDU A 1
C17 C 0.4856(12) 0.1505(11) 0.2791(7) 0.043(2) Uani 0.540(5) 1 d PDU A 1
C18 C 0.7515(13) 0.7829(12) 0.3017(8) 0.042(2) Uani 0.540(5) 1 d PDU A 1
C19 C 0.1937(12) 0.2324(11) 0.1563(7) 0.046(2) Uani 0.540(5) 1 d PDU A 1
H19 H 0.0956 0.2010 0.1301 0.055 Uiso 0.540(5) 1 calc PR A 1
C20 C 0.8630(14) 0.4119(12) 0.3836(10) 0.042(3) Uani 0.540(5) 1 d PDU A 1
H20 H 0.9496 0.4347 0.4276 0.051 Uiso 0.540(5) 1 calc PR A 1
C21 C 0.7611(12) 0.2858(12) 0.3652(7) 0.041(2) Uani 0.540(5) 1 d PDU A 1
H21 H 0.7818 0.2252 0.3961 0.049 Uiso 0.540(5) 1 calc PR A 1
C22 C 0.8629(14) 0.8862(13) 0.3632(9) 0.046(3) Uani 0.540(5) 1 d PDU A 1
H22 H 0.8597 0.9667 0.3697 0.056 Uiso 0.540(5) 1 calc PR A 1
C23 C 0.2485(12) 0.1472(10) 0.1983(7) 0.045(2) Uani 0.540(5) 1 d PDU A 1
C24 C 0.1841(14) 0.0316(12) 0.2230(9) 0.058(3) Uani 0.540(5) 1 d PDU A 1
H24 H 0.0853 -0.0119 0.2052 0.070 Uiso 0.540(5) 1 calc PR A 1
C25 C 0.2703(13) -0.0200(10) 0.2758(8) 0.056(3) Uani 0.540(5) 1 d PDU A 1
H25 H 0.2244 -0.0991 0.2916 0.067 Uiso 0.540(5) 1 calc PR A 1
C26 C 0.9746(14) 0.8700(13) 0.4129(8) 0.054(3) Uani 0.540(5) 1 d PDU A 1
H26 H 1.0504 0.9436 0.4497 0.064 Uiso 0.540(5) 1 calc PR A 1
C1X C 0.5928(14) 0.5080(12) 0.2191(9) 0.035(2) Uani 0.460(5) 1 d PDU . 2
C2X C 0.7273(14) 0.7103(13) 0.2812(9) 0.042(3) Uani 0.460(5) 1 d PDU . 2
C3X C 0.7266(14) 0.5903(13) 0.2690(10) 0.037(3) Uani 0.460(5) 1 d PDU . 2
C4X C 0.9433(17) 0.6653(16) 0.3812(12) 0.052(3) Uani 0.460(5) 1 d PDU . 2
H4X H 1.0198 0.6545 0.4183 0.063 Uiso 0.460(5) 1 calc PR A 2
C5X C 0.7837(13) 0.4214(13) 0.3212(9) 0.045(3) Uani 0.460(5) 1 d PDU . 2
C6X C 0.6464(15) 0.3392(15) 0.2662(14) 0.042(3) Uani 0.460(5) 1 d PDU . 2
C7X C 0.4980(14) 0.5657(13) 0.2008(13) 0.037(3) Uani 0.460(5) 1 d PDU . 2
C8X C 0.5666(16) 0.8111(12) 0.2563(9) 0.047(3) Uani 0.460(5) 1 d PDU . 2
H8X H 0.4784 0.8123 0.2311 0.056 Uiso 0.460(5) 1 calc PR A 2
C9X C 0.4067(14) 0.2917(12) 0.2006(10) 0.042(3) Uani 0.460(5) 1 d PDU . 2
C10X C 0.7766(17) 0.2290(16) 0.3789(11) 0.064(3) Uani 0.460(5) 1 d PDU . 2
H10X H 0.8279 0.1887 0.4125 0.077 Uiso 0.460(5) 1 calc PR A 2
C11X C 0.4196(16) 0.1835(15) 0.2391(16) 0.053(3) Uani 0.460(5) 1 d PDU . 2
C12X C 0.5473(13) 0.3782(11) 0.2189(8) 0.036(2) Uani 0.460(5) 1 d PDU . 2
C13X C 0.3304(19) 0.0644(14) 0.2500(11) 0.072(4) Uani 0.460(5) 1 d PDU . 2
H13X H 0.2319 0.0321 0.2258 0.086 Uiso 0.460(5) 1 calc PR A 2
C14X C 0.848(2) 0.3553(18) 0.3767(13) 0.058(4) Uani 0.460(5) 1 d PDU . 2
H14X H 0.9424 0.3999 0.4126 0.070 Uiso 0.460(5) 1 calc PR A 2
C15X C 0.8295(13) 0.5550(13) 0.3233(10) 0.042(3) Uani 0.460(5) 1 d PDU . 2
C16X C 0.5671(16) 0.2179(13) 0.2762(12) 0.053(3) Uani 0.460(5) 1 d PDU . 2
C17X C 0.5844(16) 0.6970(13) 0.2395(10) 0.048(3) Uani 0.460(5) 1 d PDU . 2
C18X C 0.6332(17) 0.1542(14) 0.3353(10) 0.065(3) Uani 0.460(5) 1 d PDU . 2
C19X C 0.9469(16) 0.7834(15) 0.3856(10) 0.050(3) Uani 0.460(5) 1 d PDU . 2
H19X H 1.0300 0.8514 0.4221 0.061 Uiso 0.460(5) 1 calc PR A 2
C20X C 0.3095(15) 0.3460(16) 0.1731(15) 0.050(4) Uani 0.460(5) 1 d PDU . 2
H20X H 0.2125 0.2920 0.1546 0.060 Uiso 0.460(5) 1 calc PR A 2
C21X C 0.3528(12) 0.4766(12) 0.1724(8) 0.045(3) Uani 0.460(5) 1 d PDU . 2
H21X H 0.2838 0.5078 0.1524 0.054 Uiso 0.460(5) 1 calc PR A 2
C22X C 0.536(2) 0.0346(15) 0.3396(12) 0.081(4) Uani 0.460(5) 1 d PDU . 2
H22X H 0.5696 -0.0195 0.3711 0.097 Uiso 0.460(5) 1 calc PR A 2
C23X C 0.8339(16) 0.8145(14) 0.3389(10) 0.049(3) Uani 0.460(5) 1 d PDU . 2
C24X C 0.8102(16) 0.9245(13) 0.3499(10) 0.053(3) Uani 0.460(5) 1 d PDU . 2
H24X H 0.8828 1.0016 0.3846 0.063 Uiso 0.460(5) 1 calc PR A 2
C25X C 0.6751(17) 0.9171(13) 0.3077(10) 0.061(4) Uani 0.460(5) 1 d PDU . 2
H25X H 0.6597 0.9912 0.3161 0.073 Uiso 0.460(5) 1 calc PR A 2
C26X C 0.397(2) -0.007(2) 0.300(2) 0.080(6) Uani 0.460(5) 1 d PDU . 2
H26X H 0.3388 -0.0889 0.3063 0.097 Uiso 0.460(5) 1 calc PR A 2
O1 O 0.1610(6) -0.2663(7) 0.0894(4) 0.0841(19) Uani 1 1 d U A .
C27 C 0.1332(10) -0.3323(9) 0.1574(6) 0.074(2) Uani 1 1 d U . .
H27A H 0.2111 -0.2900 0.2117 0.089 Uiso 1 1 calc R A .
H27B H 0.1191 -0.4217 0.1443 0.089 Uiso 1 1 calc R . .
C28 C 0.0037(11) -0.3262(10) 0.1627(7) 0.089(3) Uani 1 1 d U A .
H28A H 0.0246 -0.2457 0.1985 0.107 Uiso 1 1 calc R . .
H28B H -0.0495 -0.3990 0.1859 0.107 Uiso 1 1 calc R . .
C29 C -0.0748(10) -0.3330(10) 0.0706(7) 0.084(3) Uani 1 1 d U . .
H29A H -0.1235 -0.4217 0.0389 0.101 Uiso 1 1 calc R A .
H29B H -0.1434 -0.2964 0.0659 0.101 Uiso 1 1 calc R . .
C30 C 0.0347(10) -0.2575(13) 0.0404(7) 0.105(4) Uani 1 1 d U A .
H30A H 0.0478 -0.1678 0.0475 0.126 Uiso 1 1 calc R . .
H30B H 0.0110 -0.2892 -0.0210 0.126 Uiso 1 1 calc R . .
C31 C 0.5956(8) -0.2605(7) 0.0242(5) 0.0541(17) Uani 1 1 d . . .
H31A H 0.6347 -0.3090 0.0627 0.065 Uiso 1 1 calc R A .
H31B H 0.6300 -0.2560 -0.0250 0.065 Uiso 1 1 calc R . .
C32 C 0.7871(8) -0.0764(8) 0.1088(5) 0.0587(19) Uani 1 1 d . . .
H32A H 0.8343 -0.0635 0.0653 0.070 Uiso 1 1 calc R A .
H32B H 0.8175 -0.1307 0.1463 0.070 Uiso 1 1 calc R . .
C33 C 0.8242(8) 0.0495(8) 0.1607(5) 0.063(2) Uani 1 1 d . A .
H33A H 0.7735 0.0365 0.2024 0.076 Uiso 1 1 calc R . .
H33B H 0.9255 0.0907 0.1927 0.076 Uiso 1 1 calc R . .
C34 C 0.8174(7) 0.2474(7) 0.1520(4) 0.0521(17) Uani 1 1 d . A .
H34A H 0.9195 0.2962 0.1786 0.063 Uiso 1 1 calc R . .
H34B H 0.7757 0.2335 0.1982 0.063 Uiso 1 1 calc R . .
C35 C 0.7600(8) 0.3203(7) 0.0944(5) 0.0595(19) Uani 1 1 d . . .
H35A H 0.7823 0.4039 0.1269 0.071 Uiso 1 1 calc R A .
H35B H 0.8032 0.3358 0.0489 0.071 Uiso 1 1 calc R . .
C36 C 0.5575(8) 0.3262(7) 0.0064(5) 0.0569(18) Uani 1 1 d . . .
H36A H 0.5917 0.3390 -0.0429 0.068 Uiso 1 1 calc R A .
H36B H 0.5882 0.4108 0.0408 0.068 Uiso 1 1 calc R . .
C37 C 0.1977(9) 0.5157(9) 0.3515(5) 0.070(2) Uani 1 1 d . . .
H37A H 0.0965 0.4917 0.3264 0.084 Uiso 1 1 calc R . .
H37B H 0.2355 0.5147 0.3042 0.084 Uiso 1 1 calc R . .
C38 C 0.1509(8) 0.3008(8) 0.3574(5) 0.068(2) Uani 1 1 d . A .
H38A H 0.1822 0.2943 0.3078 0.082 Uiso 1 1 calc R . .
H38B H 0.0490 0.2750 0.3357 0.082 Uiso 1 1 calc R . .
C39 C 0.1812(9) 0.2169(8) 0.4130(6) 0.074(3) Uani 1 1 d . . .
H39A H 0.1501 0.2233 0.4627 0.089 Uiso 1 1 calc R A .
H39B H 0.1303 0.1278 0.3819 0.089 Uiso 1 1 calc R . .
C40 C 0.3617(10) 0.1615(7) 0.4877(6) 0.074(3) Uani 1 1 d . . .
H40A H 0.3101 0.0752 0.4523 0.089 Uiso 1 1 calc R A .
H40B H 0.3361 0.1594 0.5403 0.089 Uiso 1 1 calc R . .
C41 C 0.5122(11) 0.2006(8) 0.5099(6) 0.074(3) Uani 1 1 d . A .
H41A H 0.5375 0.1356 0.5375 0.089 Uiso 1 1 calc R . .
H41B H 0.5379 0.2073 0.4574 0.089 Uiso 1 1 calc R . .
C42 C 0.7315(10) 0.3551(9) 0.5951(6) 0.073(2) Uani 1 1 d . . .
H42A H 0.7655 0.3556 0.5460 0.087 Uiso 1 1 calc R . .
H42B H 0.7532 0.2938 0.6293 0.087 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 0.0181 0.0091 '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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C1X Cs1 C12X 25.0(3) . .
C1X Cs1 O3 122.6(2) . .
C12X Cs1 O3 100.8(2) . .
C1X Cs1 C12 29.8(3) . .
C12X Cs1 C12 29.4(3) . .
O3 Cs1 C12 122.1(2) . .
C1X Cs1 C6 13.8(3) . .
C12X Cs1 C6 34.6(3) . .
O3 Cs1 C6 135.0(3) . .
C12 Cs1 C6 25.1(3) . .
C1X Cs1 C3X 24.7(3) . .
C12X Cs1 C3X 43.3(3) . .
O3 Cs1 C3X 144.0(3) . .
C12 Cs1 C3X 25.5(3) . .
C6 Cs1 C3X 10.9(2) . .
C1X Cs1 O4 134.0(3) . 2_666
C12X Cs1 O4 135.6(2) . 2_666
O3 Cs1 O4 94.60(14) . 2_666
C12 Cs1 O4 109.2(2) . 2_666
C6 Cs1 O4 120.8(3) . 2_666
C3X Cs1 O4 110.1(2) . 2_666
C1X Cs1 O2 107.4(3) . 2_666
C12X Cs1 O2 124.8(2) . 2_666
O3 Cs1 O2 93.05(14) . 2_666
C12 Cs1 O2 133.8(2) . 2_666
C6 Cs1 O2 108.8(2) . 2_666
C3X Cs1 O2 109.6(3) . 2_666
O4 Cs1 O2 95.33(14) 2_666 2_666
C1X Cs1 C1 38.0(4) . .
C12X Cs1 C1 17.9(3) . .
O3 Cs1 C1 97.9(3) . .
C12 Cs1 C1 24.5(3) . .
C6 Cs1 C1 42.4(3) . .
C3X Cs1 C1 47.5(3) . .
O4 Cs1 C1 119.1(2) 2_666 .
O2 Cs1 C1 142.6(3) 2_666 .
C1X Cs1 C5 15.4(3) . .
C12X Cs1 C5 34.7(3) . .
O3 Cs1 C5 119.9(2) . .
C12 Cs1 C5 45.2(3) . .
C6 Cs1 C5 25.0(3) . .
C3X Cs1 C5 34.8(3) . .
O4 Cs1 C5 144.0(2) 2_666 .
O2 Cs1 C5 93.0(2) 2_666 .
C1 Cs1 C5 50.8(4) . .
C1X Cs1 C6X 42.0(3) . .
C12X Cs1 C6X 24.2(3) . .
O3 Cs1 C6X 99.3(3) . .
C12 Cs1 C6X 22.9(3) . .
C6 Cs1 C6X 44.2(4) . .
C3X Cs1 C6X 47.7(4) . .
O4 Cs1 C6X 112.3(3) 2_666 .
O2 Cs1 C6X 148.5(3) 2_666 .
C1 Cs1 C6X 6.8(3) . .
C5 Cs1 C6X 55.8(3) . .
C1X Cs1 O3 124.7(2) . 2_666
C12X Cs1 O3 149.2(2) . 2_666
O3 Cs1 O3 109.47(10) . 2_666
C12 Cs1 O3 126.2(2) . 2_666
C6 Cs1 O3 114.6(3) . 2_666
C3X Cs1 O3 106.5(3) . 2_666
O4 Cs1 O3 49.02(15) 2_666 2_666
O2 Cs1 O3 49.28(15) 2_666 2_666
C1 Cs1 O3 150.3(2) . 2_666
C5 Cs1 O3 119.0(2) . 2_666
C6X Cs1 O3 146.0(3) . 2_666
O1 Cs2 O7 160.93(15) . .
O1 Cs2 O5 103.29(15) . .
O7 Cs2 O5 90.93(12) . .
O1 Cs2 O6 71.44(14) . 2_655
O7 Cs2 O6 95.00(12) . 2_655
O5 Cs2 O6 94.94(11) . 2_655
O1 Cs2 C13X 76.0(3) . .
O7 Cs2 C13X 101.9(3) . .
O5 Cs2 C13X 138.2(3) . .
O6 Cs2 C13X 122.8(3) 2_655 .
O1 Cs2 C11X 99.5(3) . .
O7 Cs2 C11X 77.5(3) . .
O5 Cs2 C11X 137.2(3) . .
O6 Cs2 C11X 126.8(3) 2_655 .
C13X Cs2 C11X 24.4(3) . .
O1 Cs2 C17 99.7(2) . .
O7 Cs2 C17 83.2(2) . .
O5 Cs2 C17 121.0(2) . .
O6 Cs2 C17 144.0(2) 2_655 .
C13X Cs2 C17 26.4(3) . .
C11X Cs2 C17 17.9(3) . .
O1 Cs2 O5 113.42(14) . 2_655
O7 Cs2 O5 48.88(12) . 2_655
O5 Cs2 O5 108.59(9) . 2_655
O6 Cs2 O5 49.32(12) 2_655 2_655
C13X Cs2 O5 109.7(3) . 2_655
C11X Cs2 O5 94.5(3) . 2_655
C17 Cs2 O5 110.4(2) . 2_655
O1 Cs2 O7 73.29(14) . 2_655
O7 Cs2 O7 108.48(9) . 2_655
O5 Cs2 O7 48.78(11) . 2_655
O6 Cs2 O7 49.30(11) 2_655 2_655
C13X Cs2 O7 149.0(3) . 2_655
C11X Cs2 O7 172.4(3) . 2_655
C17 Cs2 O7 163.1(2) . 2_655
O5 Cs2 O7 86.43(11) 2_655 2_655
O1 Cs2 C2 99.1(3) . .
O7 Cs2 C2 75.5(3) . .
O5 Cs2 C2 143.6(2) . .
O6 Cs2 C2 119.5(2) 2_655 .
C13X Cs2 C2 27.0(4) . .
C11X Cs2 C2 7.5(4) . .
C17 Cs2 C2 25.4(3) . .
O5 Cs2 C2 87.9(3) 2_655 .
O7 Cs2 C2 167.7(2) 2_655 .
O1 Cs2 C16X 115.3(3) . .
O7 Cs2 C16X 68.9(3) . .
O5 Cs2 C16X 113.5(3) . .
O6 Cs2 C16X 146.8(2) 2_655 .
C13X Cs2 C16X 41.2(4) . .
C11X Cs2 C16X 24.1(3) . .
C17 Cs2 C16X 15.6(3) . .
O5 Cs2 C16X 102.9(2) 2_655 .
O7 Cs2 C16X 162.2(3) 2_655 .
C2 Cs2 C16X 30.1(3) . .
O1 Cs2 C26X 72.4(3) . .
O7 Cs2 C26X 113.3(3) . .
O5 Cs2 C26X 114.7(4) . .
O6 Cs2 C26X 137.5(4) 2_655 .
C13X Cs2 C26X 24.2(4) . .
C11X Cs2 C26X 41.2(4) . .
C17 Cs2 C26X 30.3(4) . .
O5 Cs2 C26X 133.6(4) 2_655 .
O7 Cs2 C26X 135.4(3) 2_655 .
C2 Cs2 C26X 46.8(5) . .
C16X Cs2 C26X 44.5(4) . .
C41 O2 C42 113.0(7) . .
C41 O2 Cs1 123.1(5) . 2_666
C42 O2 Cs1 123.1(5) . 2_666
C41 O2 Cs1 94.2(4) . .
C42 O2 Cs1 99.9(4) . .
Cs1 O2 Cs1 68.97(10) 2_666 .
C39 O3 C40 112.5(6) . .
C39 O3 Cs1 126.2(5) . .
C40 O3 Cs1 121.2(5) . .
C39 O3 Cs1 100.7(4) . 2_666
C40 O3 Cs1 103.0(4) . 2_666
Cs1 O3 Cs1 70.53(10) . 2_666
C37 O4 C38 112.9(7) . .
C37 O4 Cs1 125.0(5) . 2_666
C38 O4 Cs1 121.5(5) . 2_666
C37 O4 Cs1 97.8(4) . .
C38 O4 Cs1 98.4(4) . .
Cs1 O4 Cs1 68.52(10) 2_666 .
C32 O5 C31 111.5(5) . .
C32 O5 Cs2 125.3(4) . .
C31 O5 Cs2 122.7(4) . .
C32 O5 Cs2 105.3(4) . 2_655
C31 O5 Cs2 102.1(4) . 2_655
Cs2 O5 Cs2 71.41(9) . 2_655
C33 O6 C34 111.0(5) . .
C33 O6 Cs2 123.6(4) . 2_655
C34 O6 Cs2 122.8(4) . 2_655
C33 O6 Cs2 92.6(4) . .
C34 O6 Cs2 95.7(3) . .
Cs2 O6 Cs2 67.91(8) 2_655 .
C35 O7 C36 110.2(6) . .
C35 O7 Cs2 126.2(4) . .
C36 O7 Cs2 123.3(4) . .
C35 O7 Cs2 103.8(4) . 2_655
C36 O7 Cs2 101.9(4) . 2_655
Cs2 O7 Cs2 71.52(9) . 2_655
C3 C1 C12 120.2(12) . .
C3 C1 C7 114.2(12) . .
C12 C1 C7 122.4(11) . .
C3 C1 Cs1 84.0(11) . .
C12 C1 Cs1 75.0(10) . .
C7 C1 Cs1 94.0(13) . .
C23 C2 C3 124.4(12) . .
C23 C2 C17 127.2(13) . .
C3 C2 C17 107.1(10) . .
C23 C2 Cs2 100.4(11) . .
C3 C2 Cs2 105.3(13) . .
C17 C2 Cs2 74.3(10) . .
C23 C2 Cs1 109.5(12) . .
C3 C2 Cs1 60.3(10) . .
C17 C2 Cs1 84.7(9) . .
Cs2 C2 Cs1 149.9(4) . .
C1 C3 C2 106.9(11) . .
C1 C3 C15 126.1(12) . .
C2 C3 C15 123.0(12) . .
C1 C3 Cs1 72.6(11) . .
C2 C3 Cs1 99.0(12) . .
C15 C3 Cs1 80.3(6) . .
C19 C4 C15 123.6(11) . .
C19 C4 H4 118.2 . .
C15 C4 H4 118.2 . .
C6 C5 C14 113.3(11) . .
C6 C5 C15 117.3(11) . .
C14 C5 C15 127.5(12) . .
C6 C5 Cs1 73.7(8) . .
C14 C5 Cs1 97.7(9) . .
C15 C5 Cs1 83.8(8) . .
C16 C6 C12 103.6(10) . .
C16 C6 C5 123.9(11) . .
C12 C6 C5 125.8(12) . .
C16 C6 Cs1 86.7(7) . .
C12 C6 Cs1 76.7(7) . .
C5 C6 Cs1 81.3(9) . .
C1 C7 C17 103.4(10) . .
C1 C7 C21 114.2(10) . .
C17 C7 C21 140.3(11) . .
C1 C7 Cs1 63.3(11) . .
C17 C7 Cs1 94.5(8) . .
C21 C7 Cs1 91.6(7) . .
C25 C8 C17 118.8(13) . .
C25 C8 Cs2 91.4(12) . .
C17 C8 Cs2 67.8(10) . .
C25 C8 H8 120.6 . .
C17 C8 H8 120.6 . .
Cs2 C8 H8 110.3 . .
C12 C9 C20 115.3(11) . .
C12 C9 C11 102.5(10) . .
C20 C9 C11 138.6(12) . .
C12 C9 Cs1 66.9(6) . .
C20 C9 Cs1 95.1(9) . .
C11 C9 Cs1 84.3(8) . .
C14 C10 C18 124.6(12) . .
C14 C10 H10 117.7 . .
C18 C10 H10 117.7 . .
C13 C11 C16 116.4(11) . .
C13 C11 C9 136.3(12) . .
C16 C11 C9 106.5(11) . .
C13 C11 Cs1 114.7(9) . .
C16 C11 Cs1 70.1(7) . .
C9 C11 Cs1 72.0(8) . .
C1 C12 C9 123.8(11) . .
C1 C12 C6 115.8(9) . .
C9 C12 C6 115.9(11) . .
C1 C12 Cs1 80.6(11) . .
C9 C12 Cs1 89.6(7) . .
C6 C12 Cs1 78.2(7) . .
C11 C13 C26 116.4(11) . .
C11 C13 H13 121.8 . .
C26 C13 H13 121.8 . .
C10 C14 C5 121.8(12) . .
C10 C14 Cs1 92.4(7) . .
C5 C14 Cs1 60.4(8) . .
C10 C14 H14 119.1 . .
C5 C14 H14 119.1 . .
Cs1 C14 H14 117.7 . .
C4 C15 C3 111.4(11) . .
C4 C15 C5 133.1(11) . .
C3 C15 C5 114.4(9) . .
C4 C15 Cs1 111.0(9) . .
C3 C15 Cs1 75.8(6) . .
C5 C15 Cs1 72.0(7) . .
C6 C16 C18 121.3(11) . .
C6 C16 C11 111.3(11) . .
C18 C16 C11 125.9(11) . .
C6 C16 Cs1 69.6(7) . .
C18 C16 Cs1 99.6(7) . .
C11 C16 Cs1 86.8(7) . .
C7 C17 C8 137.9(11) . .
C7 C17 C2 108.4(10) . .
C8 C17 C2 113.2(11) . .
C7 C17 Cs2 104.7(8) . .
C8 C17 Cs2 88.8(11) . .
C2 C17 Cs2 80.3(11) . .
C22 C18 C10 131.3(12) . .
C22 C18 C16 114.4(11) . .
C10 C18 C16 113.8(11) . .
C4 C19 C23 124.1(11) . .
C4 C19 H19 118.0 . .
C23 C19 H19 118.0 . .
C21 C20 C9 121.8(11) . .
C21 C20 Cs1 83.3(7) . .
C9 C20 Cs1 63.5(8) . .
C21 C20 H20 119.1 . .
C9 C20 H20 119.1 . .
Cs1 C20 H20 125.4 . .
C20 C21 C7 122.0(10) . .
C20 C21 H21 119.0 . .
C7 C21 H21 119.0 . .
C26 C22 C18 119.8(12) . .
C26 C22 H22 120.1 . .
C18 C22 H22 120.1 . .
C2 C23 C24 116.1(11) . .
C2 C23 C19 111.9(10) . .
C24 C23 C19 131.9(11) . .
C2 C23 Cs2 59.4(10) . .
C24 C23 Cs2 86.5(8) . .
C19 C23 Cs2 121.8(7) . .
C23 C24 C25 118.5(11) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
C8 C25 C24 125.6(12) . .
C8 C25 Cs2 68.0(12) . .
C24 C25 Cs2 86.7(8) . .
C8 C25 H25 117.2 . .
C24 C25 H25 117.2 . .
Cs2 C25 H25 118.1 . .
C22 C26 C13 126.1(12) . .
C22 C26 H26 116.9 . .
C13 C26 H26 116.9 . .
C3X C1X C12X 119.6(13) . .
C3X C1X C7X 113.8(12) . .
C12X C1X C7X 121.5(12) . .
C3X C1X Cs1 80.5(9) . .
C12X C1X Cs1 78.9(7) . .
C7X C1X Cs1 88.2(11) . .
C23X C2X C3X 124.8(13) . .
C23X C2X C17X 125.6(13) . .
C3X C2X C17X 107.9(11) . .
C23X C2X Cs1 106.7(9) . .
C3X C2X Cs1 65.0(8) . .
C17X C2X Cs1 82.2(8) . .
C1X C3X C2X 106.7(11) . .
C1X C3X C15X 126.0(13) . .
C2X C3X C15X 123.8(13) . .
C1X C3X Cs1 74.8(9) . .
C2X C3X Cs1 92.1(9) . .
C15X C3X Cs1 84.7(9) . .
C19X C4X C15X 123.5(15) . .
C19X C4X H4X 118.2 . .
C15X C4X H4X 118.2 . .
C15X C5X C6X 118.0(11) . .
C15X C5X C14X 128.9(13) . .
C6X C5X C14X 112.4(13) . .
C15X C5X Cs1 76.7(8) . .
C6X C5X Cs1 74.5(11) . .
C14X C5X Cs1 110.2(11) . .
C16X C6X C12X 103.6(12) . .
C16X C6X C5X 125.6(15) . .
C12X C6X C5X 125.7(13) . .
C16X C6X Cs1 95.6(14) . .
C12X C6X Cs1 71.3(11) . .
C5X C6X Cs1 81.5(11) . .
C1X C7X C17X 103.5(11) . .
C1X C7X C21X 114.3(11) . .
C17X C7X C21X 139.6(13) . .
C1X C7X Cs1 67.4(10) . .
C17X C7X Cs1 88.0(10) . .
C21X C7X Cs1 93.2(10) . .
C25X C8X C17X 120.4(14) . .
C25X C8X Cs2 96.4(9) . 1_565
C17X C8X Cs2 126.5(10) . 1_565
C25X C8X H8X 119.8 . .
C17X C8X H8X 119.8 . .
C12X C9X C20X 114.2(12) . .
C12X C9X C11X 102.4(11) . .
C20X C9X C11X 140.9(14) . .
C12X C9X Cs1 65.4(8) . .
C20X C9X Cs1 91.3(11) . .
C11X C9X Cs1 91.7(12) . .
C14X C10X C18X 125.4(15) . .
C14X C10X H10X 117.3 . .
C18X C10X H10X 117.3 . .
C13X C11X C16X 115.9(14) . .
C13X C11X C9X 137.7(15) . .
C16X C11X C9X 106.4(12) . .
C13X C11X Cs2 76.7(12) . .
C16X C11X Cs2 85.4(13) . .
C9X C11X Cs2 109.1(14) . .
C13X C11X Cs1 122.6(16) . .
C16X C11X Cs1 75.4(11) . .
C9X C11X Cs1 66.0(10) . .
Cs2 C11X Cs1 157.2(5) . .
C1X C12X C6X 116.1(11) . .
C1X C12X C9X 124.7(12) . .
C6X C12X C9X 115.7(12) . .
C1X C12X Cs1 76.1(7) . .
C6X C12X Cs1 84.4(12) . .
C9X C12X Cs1 91.1(9) . .
C11X C13X C26X 116.2(15) . .
C11X C13X Cs2 78.9(13) . .
C26X C13X Cs2 86.8(16) . .
C11X C13X H13X 121.9 . .
C26X C13X H13X 121.9 . .
Cs2 C13X H13X 103.6 . .
C10X C14X C5X 121.6(17) . .
C10X C14X H14X 119.2 . .
C5X C14X H14X 119.2 . .
C5X C15X C4X 133.5(13) . .
C5X C15X C3X 114.2(10) . .
C4X C15X C3X 110.6(12) . .
C5X C15X Cs1 79.5(8) . .
C4X C15X Cs1 104.6(11) . .
C3X C15X Cs1 70.6(8) . .
C6X C16X C11X 111.7(12) . .
C6X C16X C18X 119.5(13) . .
C11X C16X C18X 127.2(14) . .
C6X C16X Cs2 115.4(14) . .
C11X C16X Cs2 70.5(13) . .
C18X C16X Cs2 97.2(9) . .
C6X C16X Cs1 63.0(12) . .
C11X C16X Cs1 82.9(12) . .
C18X C16X Cs1 108.8(11) . .
Cs2 C16X Cs1 150.8(4) . .
C7X C17X C8X 137.8(13) . .
C7X C17X C2X 108.1(11) . .
C8X C17X C2X 113.6(12) . .
C7X C17X Cs1 69.1(10) . .
C8X C17X Cs1 116.1(10) . .
C2X C17X Cs1 74.5(7) . .
C22X C18X C10X 134.6(15) . .
C22X C18X C16X 111.7(14) . .
C10X C18X C16X 113.6(13) . .
C4X C19X C23X 125.2(14) . .
C4X C19X H19X 117.4 . .
C23X C19X H19X 117.4 . .
C21X C20X C9X 121.9(12) . .
C21X C20X Cs1 78.1(10) . .
C9X C20X Cs1 66.9(10) . .
C21X C20X H20X 119.0 . .
C9X C20X H20X 119.0 . .
Cs1 C20X H20X 128.1 . .
C20X C21X C7X 122.7(11) . .
C20X C21X Cs1 80.9(10) . .
C7X C21X Cs1 64.5(9) . .
C20X C21X H21X 118.7 . .
C7X C21X H21X 118.7 . .
Cs1 C21X H21X 127.8 . .
C26X C22X C18X 122.3(16) . .
C26X C22X Cs2 66.2(16) . .
C18X C22X Cs2 84.6(10) . .
C26X C22X H22X 118.8 . .
C18X C22X H22X 118.8 . .
Cs2 C22X H22X 121.0 . .
C2X C23X C24X 117.1(13) . .
C2X C23X C19X 111.1(12) . .
C24X C23X C19X 131.3(14) . .
C23X C24X C25X 118.5(13) . .
C23X C24X H24X 120.8 . .
C25X C24X H24X 120.8 . .
C8X C25X C24X 124.2(13) . .
C8X C25X H25X 117.9 . .
C24X C25X H25X 117.9 . .
C22X C26X C13X 125.5(16) . .
C22X C26X Cs2 93.3(17) . .
C13X C26X Cs2 69.0(14) . .
C22X C26X H26X 117.2 . .
C13X C26X H26X 117.2 . .
Cs2 C26X H26X 109.2 . .
C27 O1 C30 107.8(7) . .
C27 O1 Cs2 129.4(5) . .
C30 O1 Cs2 110.2(6) . .
O1 C27 C28 104.5(7) . .
O1 C27 H27A 110.8 . .
C28 C27 H27A 110.8 . .
O1 C27 H27B 110.8 . .
C28 C27 H27B 110.8 . .
H27A C27 H27B 108.9 . .
C27 C28 C29 102.4(7) . .
C27 C28 H28A 111.3 . .
C29 C28 H28A 111.3 . .
C27 C28 H28B 111.3 . .
C29 C28 H28B 111.3 . .
H28A C28 H28B 109.2 . .
C30 C29 C28 102.1(8) . .
C30 C29 H29A 111.4 . .
C28 C29 H29A 111.4 . .
C30 C29 H29B 111.4 . .
C28 C29 H29B 111.4 . .
H29A C29 H29B 109.2 . .
C29 C30 O1 108.1(9) . .
C29 C30 H30A 110.1 . .
O1 C30 H30A 110.1 . .
C29 C30 H30B 110.1 . .
O1 C30 H30B 110.1 . .
H30A C30 H30B 108.4 . .
O5 C31 C36 110.4(6) . 2_655
O5 C31 H31A 109.6 . .
C36 C31 H31A 109.6 2_655 .
O5 C31 H31B 109.6 . .
C36 C31 H31B 109.6 2_655 .
H31A C31 H31B 108.1 . .
O5 C32 C33 108.0(6) . .
O5 C32 H32A 110.1 . .
C33 C32 H32A 110.1 . .
O5 C32 H32B 110.1 . .
C33 C32 H32B 110.1 . .
H32A C32 H32B 108.4 . .
O6 C33 C32 109.1(6) . .
O6 C33 H33A 109.9 . .
C32 C33 H33A 109.9 . .
O6 C33 H33B 109.9 . .
C32 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
O6 C34 C35 109.8(6) . .
O6 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
O6 C34 H34B 109.7 . .
C35 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
O7 C35 C34 110.1(6) . .
O7 C35 H35A 109.6 . .
C34 C35 H35A 109.6 . .
O7 C35 H35B 109.6 . .
C34 C35 H35B 109.6 . .
H35A C35 H35B 108.2 . .
O7 C36 C31 109.7(6) . 2_655
O7 C36 H36A 109.7 . .
C31 C36 H36A 109.7 2_655 .
O7 C36 H36B 109.7 . .
C31 C36 H36B 109.7 2_655 .
H36A C36 H36B 108.2 . .
O4 C37 C42 108.7(7) . 2_666
O4 C37 H37A 110.0 . .
C42 C37 H37A 110.0 2_666 .
O4 C37 H37B 110.0 . .
C42 C37 H37B 110.0 2_666 .
H37A C37 H37B 108.3 . .
O4 C38 C39 110.2(7) . .
O4 C38 H38A 109.6 . .
C39 C38 H38A 109.6 . .
O4 C38 H38B 109.6 . .
C39 C38 H38B 109.6 . .
H38A C38 H38B 108.1 . .
O3 C39 C38 109.5(6) . .
O3 C39 Cs1 58.6(3) . 2_666
C38 C39 Cs1 90.9(5) . 2_666
O3 C39 H39A 109.8 . .
C38 C39 H39A 109.8 . .
Cs1 C39 H39A 65.1 2_666 .
O3 C39 H39B 109.8 . .
C38 C39 H39B 109.8 . .
Cs1 C39 H39B 159.1 2_666 .
H39A C39 H39B 108.2 . .
O3 C40 C41 108.6(6) . .
O3 C40 H40A 110.0 . .
C41 C40 H40A 110.0 . .
O3 C40 H40B 110.0 . .
C41 C40 H40B 110.0 . .
H40A C40 H40B 108.4 . .
O2 C41 C40 110.3(7) . .
O2 C41 H41A 109.6 . .
C40 C41 H41A 109.6 . .
O2 C41 H41B 109.6 . .
C40 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
O2 C42 C37 109.6(7) . 2_666
O2 C42 H42A 109.7 . .
C37 C42 H42A 109.7 2_666 .
O2 C42 H42B 109.7 . .
C37 C42 H42B 109.7 2_666 .
H42A C42 H42B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 C1X 3.187(13) .
Cs1 C12X 3.222(12) .
Cs1 O3 3.223(5) .
Cs1 C12 3.227(10) .
Cs1 C6 3.246(14) .
Cs1 C3X 3.257(16) .
Cs1 O4 3.262(5) 2_666
Cs1 O2 3.289(5) 2_666
Cs1 C1 3.30(2) .
Cs1 C5 3.342(16) .
Cs1 C6X 3.38(2) .
Cs1 O3 3.399(5) 2_666
Cs2 O1 3.160(7) .
Cs2 O7 3.241(5) .
Cs2 O5 3.253(5) .
Cs2 O6 3.286(4) 2_655
Cs2 C13X 3.313(17) .
Cs2 C11X 3.34(3) .
Cs2 C17 3.338(11) .
Cs2 O5 3.379(4) 2_655
Cs2 O7 3.382(5) 2_655
Cs2 C2 3.42(2) .
Cs2 C16X 3.531(18) .
Cs2 C26X 3.54(3) .
O2 C41 1.388(10) .
O2 C42 1.419(10) .
O2 Cs1 3.289(5) 2_666
O3 C39 1.409(11) .
O3 C40 1.434(10) .
O3 Cs1 3.399(5) 2_666
O4 C37 1.390(10) .
O4 C38 1.434(9) .
O4 Cs1 3.261(5) 2_666
O5 C32 1.414(9) .
O5 C31 1.421(8) .
O5 Cs2 3.379(4) 2_655
O6 C33 1.416(9) .
O6 C34 1.420(8) .
O6 Cs2 3.287(4) 2_655
O7 C35 1.409(9) .
O7 C36 1.424(8) .
O7 Cs2 3.382(5) 2_655
C1 C3 1.375(15) .
C1 C12 1.385(15) .
C1 C7 1.425(17) .
C2 C23 1.371(16) .
C2 C3 1.400(17) .
C2 C17 1.488(15) .
C3 C15 1.437(14) .
C4 C19 1.358(17) .
C4 C15 1.425(16) .
C4 H4 0.9500 .
C5 C6 1.430(16) .
C5 C14 1.437(15) .
C5 C15 1.439(15) .
C6 C16 1.392(16) .
C6 C12 1.406(14) .
C7 C17 1.429(16) .
C7 C21 1.450(15) .
C8 C25 1.364(18) .
C8 C17 1.436(18) .
C8 H8 0.9500 .
C9 C12 1.399(14) .
C9 C20 1.428(17) .
C9 C11 1.483(16) .
C10 C14 1.379(17) .
C10 C18 1.419(16) .
C10 H10 0.9500 .
C11 C13 1.406(17) .
C11 C16 1.444(15) .
C13 C26 1.446(18) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C16 C18 1.437(15) .
C18 C22 1.416(17) .
C19 C23 1.457(15) .
C19 H19 0.9500 .
C20 C21 1.405(17) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C26 1.360(18) .
C22 H22 0.9500 .
C23 C24 1.396(15) .
C24 C25 1.433(16) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26 0.9500 .
C1X C3X 1.379(16) .
C1X C12X 1.389(15) .
C1X C7X 1.423(16) .
C2X C23X 1.378(18) .
C2X C3X 1.394(17) .
C2X C17X 1.472(18) .
C3X C15X 1.444(16) .
C4X C19X 1.352(19) .
C4X C15X 1.441(18) .
C4X H4X 0.9500 .
C5X C15X 1.425(17) .
C5X C6X 1.427(18) .
C5X C14X 1.436(17) .
C6X C16X 1.384(19) .
C6X C12X 1.396(15) .
C7X C17X 1.436(17) .
C7X C21X 1.445(16) .
C8X C25X 1.356(18) .
C8X C17X 1.438(17) .
C8X Cs2 3.748(13) 1_565
C8X H8X 0.9500 .
C9X C12X 1.412(15) .
C9X C20X 1.426(18) .
C9X C11X 1.473(18) .
C10X C14X 1.37(2) .
C10X C18X 1.412(19) .
C10X H10X 0.9500 .
C11X C13X 1.405(18) .
C11X C16X 1.444(19) .
C13X C26X 1.46(2) .
C13X H13X 0.9500 .
C14X H14X 0.9500 .
C16X C18X 1.458(18) .
C18X C22X 1.403(19) .
C19X C23X 1.454(18) .
C19X H19X 0.9500 .
C20X C21X 1.401(18) .
C20X H20X 0.9500 .
C21X H21X 0.9500 .
C22X C26X 1.35(2) .
C22X H22X 0.9500 .
C23X C24X 1.414(17) .
C24X C25X 1.421(18) .
C24X H24X 0.9500 .
C25X H25X 0.9500 .
C26X H26X 0.9500 .
O1 C27 1.433(10) .
O1 C30 1.445(11) .
C27 C28 1.486(13) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.507(14) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.429(13) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C36 1.470(11) 2_655
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.501(11) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.478(11) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C31 1.470(11) 2_655
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C42 1.486(13) 2_666
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.440(13) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 Cs1 3.915(8) 2_666
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.466(13) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C37 1.486(13) 2_666
C42 H42A 0.9900 .
C42 H42B 0.9900 .
