#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:08:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180125 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/23/7102362.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_7102362
loop_
_publ_author_name
'Morris, J Jacob'
'Noll, Bruce C'
'Henderson, Kenneth W'
_publ_section_title
;
 High-connectivity networks: characterization of the first uninodal
 9-connected net and two topologically novel 7-connected nets.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5191
_journal_page_last               5193
_journal_paper_doi               10.1039/b711668c
_journal_year                    2007
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C65 H95 K5 O15'
_chemical_formula_sum            'C65 H95 K5 O15'
_chemical_formula_weight         1311.91
_chemical_name_common            'Potassium 2,4,6-Trimethylphenoxide Dioxane'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.380(4)
_cell_length_b                   21.550(4)
_cell_length_c                   17.740(4)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.223
_cell_volume                     7025(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker,2006)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2006; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)/enCIFer (CCDC, 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART Apex CCD diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            105361
_diffrn_reflns_theta_full        29.93
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         1.11
_diffrn_source_type              'Siemens KFFMO2K-90'
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G. M. (2004) SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2800
_exptl_crystal_recrystallization_method
'crystallized on cooling in dioxane from 100 °C to 20°C.'
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.395
_exptl_crystal_size_min          0.285
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         20144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0403P)²+4.7714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                17304
_reflns_number_total             20144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711668c.txt
_cod_data_source_block           jjm45
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7102362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.417797(16) 0.543693(13) 0.284396(17) 0.01978(6) Uani 1 1 d . . .
K2 K 0.257618(16) 0.441303(16) 0.243711(18) 0.02408(7) Uani 1 1 d . . .
K3 K 0.113306(17) 0.549867(15) 0.302301(18) 0.02389(7) Uani 1 1 d . . .
K4 K 0.361450(17) 0.360370(14) 0.109753(18) 0.02233(7) Uani 1 1 d . . .
K5 K 0.143754(18) 0.352601(15) 0.136529(19) 0.02550(7) Uani 1 1 d . . .
O1 O 0.27042(6) 0.55250(5) 0.29633(6) 0.0241(2) Uani 1 1 d . . .
O2 O 0.11920(6) 0.43205(5) 0.25354(7) 0.0281(2) Uani 1 1 d . B .
O3 O 0.26098(7) 0.28720(5) 0.16859(7) 0.0352(3) Uani 1 1 d . B .
O4 O 0.39680(6) 0.42451(5) 0.23846(6) 0.0219(2) Uani 1 1 d . . .
O5 O 0.24203(5) 0.43267(5) 0.09138(6) 0.0208(2) Uani 1 1 d . B .
O7 O 0.46961(7) 0.51456(5) 0.42774(6) 0.0318(3) Uani 1 1 d . . .
O8 O 0.52754(6) 0.15245(5) 0.15456(7) 0.0276(2) Uani 1 1 d . . .
O9 O 0.48586(6) 0.39925(5) -0.17488(6) 0.0253(2) Uani 1 1 d . . .
O10 O 0.42076(6) 0.37742(6) -0.03305(7) 0.0305(2) Uani 1 1 d . . .
O11 O 0.47931(6) 0.27569(5) 0.12666(7) 0.0278(2) Uani 1 1 d . . .
O13 O 0.10347(6) 0.60763(5) 0.16298(7) 0.0293(2) Uani 1 1 d . . .
O14 O 0.05348(8) 0.64120(6) 0.01623(8) 0.0419(3) Uani 1 1 d . . .
O15 O -0.02131(7) 0.14882(6) 0.17393(8) 0.0381(3) Uani 1 1 d . . .
O16 O 0.04025(7) 0.51957(6) 0.43649(7) 0.0319(3) Uani 1 1 d . . .
C1 C 0.26054(7) 0.60099(7) 0.34032(8) 0.0203(3) Uani 1 1 d . . .
C2 C 0.24926(8) 0.59351(7) 0.41893(8) 0.0222(3) Uani 1 1 d . . .
C3 C 0.23733(8) 0.64530(7) 0.46446(9) 0.0243(3) Uani 1 1 d . . .
H3 H 0.2304 0.6391 0.5168 0.029 Uiso 1 1 calc R . .
C4 C 0.23522(8) 0.70580(7) 0.43599(9) 0.0260(3) Uani 1 1 d . . .
C5 C 0.24620(8) 0.71286(7) 0.35883(9) 0.0258(3) Uani 1 1 d . . .
H5 H 0.2450 0.7535 0.3380 0.031 Uiso 1 1 calc R . .
C6 C 0.25892(8) 0.66274(7) 0.31102(8) 0.0220(3) Uani 1 1 d . . .
C7 C 0.25201(10) 0.52870(8) 0.45156(10) 0.0311(3) Uani 1 1 d . . .
H7A H 0.2481 0.5309 0.5065 0.047 Uiso 1 1 calc R . .
H7B H 0.2982 0.5090 0.4389 0.047 Uiso 1 1 calc R . .
H7C H 0.2115 0.5042 0.4305 0.047 Uiso 1 1 calc R . .
C8 C 0.22103(11) 0.76125(8) 0.48612(11) 0.0371(4) Uani 1 1 d . . .
H8A H 0.1689 0.7709 0.4847 0.056 Uiso 1 1 calc R . .
H8B H 0.2484 0.7971 0.4681 0.056 Uiso 1 1 calc R . .
H8C H 0.2366 0.7516 0.5380 0.056 Uiso 1 1 calc R . .
C9 C 0.27357(10) 0.67274(8) 0.22844(9) 0.0297(3) Uani 1 1 d . . .
H9A H 0.2644 0.7163 0.2153 0.045 Uiso 1 1 calc R . .
H9B H 0.2414 0.6460 0.1979 0.045 Uiso 1 1 calc R . .
H9C H 0.3244 0.6624 0.2185 0.045 Uiso 1 1 calc R . .
C10 C 0.05514(8) 0.40944(7) 0.27155(9) 0.0231(3) Uani 1 1 d . . .
C11 C -0.00860(8) 0.42476(8) 0.22784(9) 0.0260(3) Uani 1 1 d . B .
C12 C -0.07610(9) 0.40084(8) 0.24737(9) 0.0277(3) Uani 1 1 d . . .
H12 H -0.1178 0.4120 0.2178 0.033 Uiso 1 1 calc R B .
C13 C -0.08466(9) 0.36137(7) 0.30832(10) 0.0276(3) Uani 1 1 d . B .
C14 C -0.02265(10) 0.34648(7) 0.35092(9) 0.0289(3) Uani 1 1 d . . .
H14 H -0.0273 0.3194 0.3928 0.035 Uiso 1 1 calc R B .
C15 C 0.04655(9) 0.36982(7) 0.33464(9) 0.0264(3) Uani 1 1 d . B .
C16 C -0.00262(10) 0.46754(10) 0.16056(10) 0.0374(4) Uani 1 1 d . . .
H16A H -0.0511 0.4745 0.1380 0.056 Uiso 1 1 calc R B .
H16B H 0.0289 0.4485 0.1232 0.056 Uiso 1 1 calc R . .
H16C H 0.0182 0.5073 0.1770 0.056 Uiso 1 1 calc R . .
C17 C -0.15925(10) 0.33609(9) 0.32750(12) 0.0394(4) Uani 1 1 d . . .
H17A H -0.1766 0.3085 0.2870 0.059 Uiso 1 1 calc R B .
H17B H -0.1935 0.3706 0.3328 0.059 Uiso 1 1 calc R . .
H17C H -0.1558 0.3129 0.3750 0.059 Uiso 1 1 calc R . .
C18 C 0.11272(11) 0.35566(9) 0.38376(12) 0.0423(4) Uani 1 1 d . . .
H18A H 0.0996 0.3259 0.4229 0.063 Uiso 1 1 calc R B .
H18B H 0.1305 0.3940 0.4074 0.063 Uiso 1 1 calc R . .
H18C H 0.1509 0.3379 0.3528 0.063 Uiso 1 1 calc R . .
C19 C 0.25565(8) 0.22627(7) 0.16801(10) 0.0276(3) Uani 1 1 d . . .
C20 C 0.24920(11) 0.19180(9) 0.09925(10) 0.0372(4) Uani 1 1 d . B .
C21 C 0.24295(12) 0.12747(9) 0.10003(11) 0.0405(4) Uani 1 1 d . . .
H21 H 0.2387 0.1060 0.0534 0.049 Uiso 1 1 calc R B .
C22 C 0.24266(10) 0.09336(8) 0.16695(10) 0.0314(3) Uani 1 1 d . B .
C23 C 0.24842(9) 0.12661(7) 0.23379(9) 0.0278(3) Uani 1 1 d . . .
H23 H 0.2472 0.1046 0.2801 0.033 Uiso 1 1 calc R B .
C24 C 0.25590(9) 0.19105(7) 0.23580(9) 0.0279(3) Uani 1 1 d . B .
C25 C 0.24782(18) 0.22684(11) 0.02531(12) 0.0630(7) Uani 1 1 d . . .
H25A H 0.2428 0.1974 -0.0166 0.094 Uiso 1 1 calc R B .
H25B H 0.2932 0.2502 0.0205 0.094 Uiso 1 1 calc R . .
H25C H 0.2066 0.2557 0.0241 0.094 Uiso 1 1 calc R . .
C26 C 0.23581(14) 0.02320(9) 0.16737(12) 0.0485(5) Uani 1 1 d . . .
H26A H 0.2818 0.0046 0.1520 0.073 Uiso 1 1 calc R B .
H26B H 0.1967 0.0106 0.1321 0.073 Uiso 1 1 calc R . .
H26C H 0.2244 0.0091 0.2183 0.073 Uiso 1 1 calc R . .
C27 C 0.26664(14) 0.22444(9) 0.30956(11) 0.0451(5) Uani 1 1 d . . .
H27A H 0.2679 0.1942 0.3509 0.068 Uiso 1 1 calc R B .
H27B H 0.2264 0.2535 0.3167 0.068 Uiso 1 1 calc R . .
H27C H 0.3127 0.2474 0.3093 0.068 Uiso 1 1 calc R . .
C28 C 0.44925(8) 0.39419(6) 0.27445(8) 0.0187(3) Uani 1 1 d . . .
C29 C 0.52112(8) 0.39175(6) 0.24589(8) 0.0208(3) Uani 1 1 d . . .
C30 C 0.57612(8) 0.36015(7) 0.28549(9) 0.0231(3) Uani 1 1 d . . .
H30 H 0.6238 0.3600 0.2660 0.028 Uiso 1 1 calc R . .
C31 C 0.56344(8) 0.32869(7) 0.35288(9) 0.0237(3) Uani 1 1 d . . .
C32 C 0.49260(8) 0.33046(7) 0.38038(8) 0.0229(3) Uani 1 1 d . . .
H32 H 0.4824 0.3086 0.4254 0.027 Uiso 1 1 calc R . .
C33 C 0.43660(8) 0.36313(6) 0.34403(8) 0.0210(3) Uani 1 1 d . . .
C34 C 0.53555(9) 0.42280(7) 0.17118(9) 0.0272(3) Uani 1 1 d . . .
H34A H 0.5877 0.4315 0.1676 0.041 Uiso 1 1 calc R . .
H34B H 0.5081 0.4617 0.1677 0.041 Uiso 1 1 calc R . .
H34C H 0.5202 0.3952 0.1299 0.041 Uiso 1 1 calc R . .
C35 C 0.62473(9) 0.29614(8) 0.39550(10) 0.0312(3) Uani 1 1 d . . .
H35A H 0.6413 0.3221 0.4379 0.047 Uiso 1 1 calc R . .
H35B H 0.6653 0.2890 0.3616 0.047 Uiso 1 1 calc R . .
H35C H 0.6073 0.2563 0.4146 0.047 Uiso 1 1 calc R . .
C36 C 0.36230(9) 0.36810(8) 0.37825(10) 0.0304(3) Uani 1 1 d . . .
H36A H 0.3625 0.3464 0.4268 0.046 Uiso 1 1 calc R . .
H36B H 0.3259 0.3492 0.3442 0.046 Uiso 1 1 calc R . .
H36C H 0.3503 0.4119 0.3860 0.046 Uiso 1 1 calc R . .
C37 C 0.24887(7) 0.47108(6) 0.03422(8) 0.0180(2) Uani 1 1 d . . .
C38 C 0.29495(7) 0.52442(6) 0.03934(8) 0.0187(2) Uani 1 1 d . B .
C39 C 0.29964(8) 0.56571(6) -0.02080(8) 0.0204(3) Uani 1 1 d . . .
H39 H 0.3301 0.6011 -0.0154 0.024 Uiso 1 1 calc R B .
C40 C 0.26125(8) 0.55692(7) -0.08873(8) 0.0211(3) Uani 1 1 d . B .
C41 C 0.21778(8) 0.50389(7) -0.09475(8) 0.0217(3) Uani 1 1 d . . .
H41 H 0.1919 0.4963 -0.1408 0.026 Uiso 1 1 calc R B .
C42 C 0.21080(7) 0.46153(7) -0.03573(8) 0.0208(3) Uani 1 1 d . B .
C43 C 0.33649(8) 0.53641(7) 0.11189(9) 0.0235(3) Uani 1 1 d . . .
H43A H 0.3683 0.5725 0.1057 0.035 Uiso 1 1 calc R B .
H43B H 0.3660 0.4999 0.1250 0.035 Uiso 1 1 calc R . .
H43C H 0.3022 0.5446 0.1522 0.035 Uiso 1 1 calc R . .
C44 C 0.26379(9) 0.60458(7) -0.15136(9) 0.0263(3) Uani 1 1 d . . .
H44A H 0.2687 0.5834 -0.1999 0.039 Uiso 1 1 calc R B .
H44B H 0.3055 0.6322 -0.1427 0.039 Uiso 1 1 calc R . .
H44C H 0.2188 0.6290 -0.1521 0.039 Uiso 1 1 calc R . .
C45 C 0.16180(9) 0.40562(8) -0.04423(10) 0.0303(3) Uani 1 1 d . . .
H45A H 0.1194 0.4108 -0.0124 0.046 Uiso 1 1 calc R B .
H45B H 0.1886 0.3682 -0.0288 0.046 Uiso 1 1 calc R . .
H45C H 0.1456 0.4016 -0.0970 0.046 Uiso 1 1 calc R . .
C46 C 0.45673(10) 0.55254(7) 0.49254(9) 0.0313(4) Uani 1 1 d . . .
H46A H 0.4081 0.5721 0.4873 0.038 Uiso 1 1 calc R . .
H46B H 0.4936 0.5860 0.4955 0.038 Uiso 1 1 calc R . .
C47 C 0.53952(10) 0.48558(7) 0.43595(9) 0.0310(3) Uani 1 1 d . . .
H47A H 0.5780 0.5178 0.4377 0.037 Uiso 1 1 calc R . .
H47B H 0.5481 0.4585 0.3920 0.037 Uiso 1 1 calc R . .
C48 C 0.56329(8) 0.19214(7) 0.10161(9) 0.0241(3) Uani 1 1 d . . .
H48A H 0.5419 0.1856 0.0505 0.029 Uiso 1 1 calc R . .
H48B H 0.6156 0.1814 0.1003 0.029 Uiso 1 1 calc R . .
C49 C 0.45198(9) 0.16938(8) 0.15854(11) 0.0310(3) Uani 1 1 d . . .
H49A H 0.4276 0.1426 0.1957 0.037 Uiso 1 1 calc R . .
H49B H 0.4277 0.1630 0.1087 0.037 Uiso 1 1 calc R . .
C50 C 0.41240(9) 0.41755(8) -0.16025(10) 0.0296(3) Uani 1 1 d . . .
H50A H 0.3786 0.3838 -0.1756 0.035 Uiso 1 1 calc R . .
H50B H 0.3998 0.4548 -0.1904 0.035 Uiso 1 1 calc R . .
C51 C 0.50220(10) 0.34473(8) -0.13149(10) 0.0314(3) Uani 1 1 d . . .
H51A H 0.5530 0.3317 -0.1404 0.038 Uiso 1 1 calc R . .
H51B H 0.4695 0.3106 -0.1479 0.038 Uiso 1 1 calc R . .
C52 C 0.49279(9) 0.35677(9) -0.04839(10) 0.0319(3) Uani 1 1 d . . .
H52A H 0.5031 0.3182 -0.0198 0.038 Uiso 1 1 calc R . .
H52B H 0.5282 0.3886 -0.0312 0.038 Uiso 1 1 calc R . .
C53 C 0.40377(10) 0.43153(8) -0.07767(10) 0.0330(4) Uani 1 1 d . . .
H53A H 0.4366 0.4660 -0.0626 0.040 Uiso 1 1 calc R . .
H53B H 0.3531 0.4447 -0.0686 0.040 Uiso 1 1 calc R . .
C54 C 0.44512(9) 0.23664(8) 0.18166(10) 0.0328(4) Uani 1 1 d . . .
H54A H 0.3931 0.2478 0.1853 0.039 Uiso 1 1 calc R . .
H54B H 0.4687 0.2430 0.2318 0.039 Uiso 1 1 calc R . .
C55 C 0.55486(8) 0.25938(7) 0.12392(9) 0.0247(3) Uani 1 1 d . . .
H55A H 0.5783 0.2663 0.1740 0.030 Uiso 1 1 calc R . .
H55B H 0.5794 0.2862 0.0869 0.030 Uiso 1 1 calc R . .
C58 C 0.13354(10) 0.58000(9) 0.09690(10) 0.0349(4) Uani 1 1 d . . .
H58A H 0.1483 0.5368 0.1083 0.042 Uiso 1 1 calc R . .
H58B H 0.1775 0.6033 0.0824 0.042 Uiso 1 1 calc R . .
C59 C 0.07917(12) 0.58026(9) 0.03235(10) 0.0393(4) Uani 1 1 d . . .
H59A H 0.1021 0.5629 -0.0130 0.047 Uiso 1 1 calc R . .
H59B H 0.0375 0.5534 0.0449 0.047 Uiso 1 1 calc R . .
C60 C 0.02446(11) 0.66849(9) 0.08255(12) 0.0404(4) Uani 1 1 d . . .
H60A H -0.0183 0.6443 0.0986 0.048 Uiso 1 1 calc R . .
H60B H 0.0082 0.7113 0.0713 0.048 Uiso 1 1 calc R . .
C61 C 0.08117(10) 0.66969(8) 0.14557(11) 0.0342(4) Uani 1 1 d . . .
H61A H 0.1237 0.6944 0.1300 0.041 Uiso 1 1 calc R . .
H61B H 0.0607 0.6894 0.1908 0.041 Uiso 1 1 calc R . .
C63 C 0.05398(10) 0.15827(9) 0.19077(14) 0.0447(5) Uani 1 1 d . B .
H63A H 0.0829 0.1479 0.1461 0.054 Uiso 1 1 calc R A 1
H63B H 0.0697 0.1306 0.2326 0.054 Uiso 1 1 calc R A 1
C64 C 0.05127(10) 0.54655(8) 0.50997(10) 0.0336(4) Uani 1 1 d . . .
H64A H 0.0199 0.5836 0.5147 0.040 Uiso 1 1 calc R . .
H64B H 0.1026 0.5600 0.5161 0.040 Uiso 1 1 calc R . .
C65 C -0.03363(9) 0.49938(8) 0.42881(9) 0.0298(3) Uani 1 1 d . . .
H65A H -0.0415 0.4798 0.3788 0.036 Uiso 1 1 calc R . .
H65B H -0.0665 0.5356 0.4320 0.036 Uiso 1 1 calc R . .
O12 O 0.04617(8) 0.26381(7) 0.15073(11) 0.0308(4) Uani 0.804(3) 1 d P B 1
C56 C -0.02950(19) 0.25405(16) 0.13351(18) 0.0298(6) Uani 0.804(3) 1 d P B 1
H56A H -0.0452 0.2814 0.0913 0.036 Uiso 0.804(3) 1 calc PR B 1
H56B H -0.0587 0.2645 0.1780 0.036 Uiso 0.804(3) 1 calc PR B 1
C57 C 0.06731(11) 0.22494(11) 0.21283(14) 0.0357(5) Uani 0.804(3) 1 d P B 1
H57A H 0.0386 0.2356 0.2576 0.043 Uiso 0.804(3) 1 calc PR B 1
H57B H 0.1195 0.2313 0.2257 0.043 Uiso 0.804(3) 1 calc PR B 1
C62 C -0.04183(13) 0.18702(11) 0.11194(13) 0.0353(5) Uani 0.804(3) 1 d P B 1
H62A H -0.0938 0.1803 0.0984 0.042 Uiso 0.804(3) 1 calc PR B 1
H62B H -0.0124 0.1764 0.0677 0.042 Uiso 0.804(3) 1 calc PR B 1
O12' O 0.0491(4) 0.2517(3) 0.0981(5) 0.044(2) Uani 0.196(3) 1 d P B 2
C56' C 0.0734(6) 0.1887(5) 0.1037(7) 0.051(3) Uani 0.196(3) 1 d P B 2
H56C H 0.1266 0.1869 0.0960 0.061 Uiso 0.196(3) 1 calc PR B 2
H56D H 0.0491 0.1636 0.0637 0.061 Uiso 0.196(3) 1 calc PR B 2
C57' C -0.0266(9) 0.2537(8) 0.1015(9) 0.041(4) Uani 0.196(3) 1 d P B 2
H57C H -0.0481 0.2308 0.0582 0.050 Uiso 0.196(3) 1 calc PR B 2
H57D H -0.0431 0.2973 0.0981 0.050 Uiso 0.196(3) 1 calc PR B 2
C62' C -0.0519(6) 0.2262(5) 0.1723(8) 0.050(3) Uani 0.196(3) 1 d P B 2
H62C H -0.1056 0.2276 0.1740 0.061 Uiso 0.196(3) 1 calc PR B 2
H62D H -0.0316 0.2492 0.2162 0.061 Uiso 0.196(3) 1 calc PR B 2
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'
K K 0.2009 0.2494 '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
O4 K1 O1 87.39(3) . .
O4 K1 O8 165.23(4) . 2_655
O1 K1 O8 105.28(4) . 2_655
O4 K1 O7 96.01(3) . .
O1 K1 O7 105.43(5) . .
O8 K1 O7 73.60(4) 2_655 .
O4 K1 O9 106.35(3) . 3_665
O1 K1 O9 129.68(4) . 3_665
O8 K1 O9 71.57(3) 2_655 3_665
O7 K1 O9 120.27(4) . 3_665
O2 K2 O1 97.48(4) . .
O2 K2 O4 167.37(4) . .
O1 K2 O4 93.48(4) . .
O2 K2 O5 88.85(5) . .
O1 K2 O5 115.46(3) . .
O4 K2 O5 92.10(4) . .
O2 K3 O15 144.01(4) . 2
O2 K3 O13 98.04(4) . .
O15 K3 O13 76.19(4) 2 .
O2 K3 O16 94.36(4) . .
O15 K3 O16 75.30(4) 2 .
O13 K3 O16 146.10(4) . .
O2 K3 O1 87.66(3) . .
O15 K3 O1 127.31(4) 2 .
O13 K3 O1 90.20(4) . .
O16 K3 O1 121.83(4) . .
O3 K4 O5 79.63(4) . .
O3 K4 O4 97.24(4) . .
O5 K4 O4 89.21(4) . .
O3 K4 O10 136.03(4) . .
O5 K4 O10 98.43(4) . .
O4 K4 O10 126.73(4) . .
O3 K4 O11 96.44(4) . .
O5 K4 O11 175.21(3) . .
O4 K4 O11 94.03(4) . .
O10 K4 O11 82.45(4) . .
O3 K5 O5 81.53(4) . .
O3 K5 O12 98.41(5) . .
O5 K5 O12 167.36(5) . .
O3 K5 O2 108.67(5) . .
O5 K5 O2 86.95(4) . .
O12 K5 O2 104.90(5) . .
O3 K5 O12' 97.77(17) . .
O5 K5 O12' 147.51(18) . .
O12 K5 O12' 19.86(17) . .
O2 K5 O12' 123.17(18) . .
C1 O1 K2 159.53(9) . .
C1 O1 K1 104.55(8) . .
K2 O1 K1 89.42(3) . .
C1 O1 K3 80.96(8) . .
K2 O1 K3 84.96(3) . .
K1 O1 K3 174.37(4) . .
C10 O2 K2 159.66(11) . .
C10 O2 K3 103.20(9) . .
K2 O2 K3 89.75(4) . .
C10 O2 K5 96.66(9) . .
K2 O2 K5 79.39(4) . .
K3 O2 K5 147.63(5) . .
C19 O3 K5 118.23(10) . .
C19 O3 K4 129.82(10) . .
K5 O3 K4 99.81(4) . .
C28 O4 K2 139.91(9) . .
C28 O4 K1 103.05(8) . .
K2 O4 K1 89.47(3) . .
C28 O4 K4 108.14(8) . .
K2 O4 K4 83.36(4) . .
K1 O4 K4 139.20(4) . .
C37 O5 K5 136.33(9) . .
C37 O5 K4 111.30(8) . .
K5 O5 K4 98.40(4) . .
C37 O5 K2 135.47(9) . .
K5 O5 K2 78.47(4) . .
K4 O5 K2 81.53(4) . .
C47 O7 C46 109.32(12) . .
C47 O7 K1 118.77(10) . .
C46 O7 K1 123.16(9) . .
C49 O8 C48 109.67(11) . .
C49 O8 K1 122.60(9) . 2_645
C48 O8 K1 126.34(9) . 2_645
C51 O9 C50 108.34(12) . .
C51 O9 K1 125.32(9) . 3_665
C50 O9 K1 126.14(9) . 3_665
C52 O10 C53 109.75(12) . .
C52 O10 K4 120.80(10) . .
C53 O10 K4 121.25(9) . .
C55 O11 C54 108.48(12) . .
C55 O11 K4 152.82(9) . .
C54 O11 K4 95.92(8) . .
C61 O13 C58 108.97(13) . .
C61 O13 K3 128.72(10) . .
C58 O13 K3 121.56(10) . .
C59 O14 C60 110.04(14) . .
C62 O15 C63 108.66(15) . .
C62 O15 C62' 50.0(5) . .
C63 O15 C62' 100.2(4) . .
C62 O15 K3 114.45(11) . 2_545
C63 O15 K3 132.41(11) . 2_545
C62' O15 K3 122.6(4) . 2_545
C65 O16 C64 108.88(12) . .
C65 O16 K3 117.19(9) . .
C64 O16 K3 127.48(9) . .
O1 C1 C2 120.99(13) . .
O1 C1 C6 121.63(13) . .
C2 C1 C6 117.36(13) . .
C3 C2 C1 120.25(13) . .
C3 C2 C7 121.37(14) . .
C1 C2 C7 118.37(13) . .
C2 C3 C4 122.63(14) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C5 C4 C3 116.88(14) . .
C5 C4 C8 121.32(15) . .
C3 C4 C8 121.80(15) . .
C6 C5 C4 122.75(14) . .
C6 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C5 C6 C1 120.13(14) . .
C5 C6 C9 120.97(14) . .
C1 C6 C9 118.88(13) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O2 C10 C15 121.93(14) . .
O2 C10 C11 120.53(14) . .
C15 C10 C11 117.54(14) . .
C12 C11 C10 120.19(15) . .
C12 C11 C16 120.12(15) . .
C10 C11 C16 119.68(14) . .
C13 C12 C11 122.51(16) . .
C13 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C12 C13 C14 117.32(15) . .
C12 C13 C17 120.84(16) . .
C14 C13 C17 121.84(16) . .
C13 C14 C15 122.73(15) . .
C13 C14 H14 118.6 . .
C15 C14 H14 118.6 . .
C14 C15 C10 119.69(15) . .
C14 C15 C18 122.01(16) . .
C10 C15 C18 118.27(15) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O3 C19 C24 121.79(16) . .
O3 C19 C20 121.95(15) . .
C24 C19 C20 116.26(15) . .
C21 C20 C19 120.95(16) . .
C21 C20 C25 120.41(19) . .
C19 C20 C25 118.64(17) . .
C20 C21 C22 122.33(18) . .
C20 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C23 C22 C21 116.94(16) . .
C23 C22 C26 121.01(16) . .
C21 C22 C26 122.04(17) . .
C22 C23 C24 122.77(16) . .
C22 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
C23 C24 C19 120.72(15) . .
C23 C24 C27 120.65(15) . .
C19 C24 C27 118.60(15) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O4 C28 C29 121.29(13) . .
O4 C28 C33 121.31(13) . .
C29 C28 C33 117.39(13) . .
C30 C29 C28 120.36(13) . .
C30 C29 C34 121.15(13) . .
C28 C29 C34 118.48(13) . .
C29 C30 C31 122.28(14) . .
C29 C30 H30 118.9 . .
C31 C30 H30 118.9 . .
C30 C31 C32 117.30(14) . .
C30 C31 C35 120.98(14) . .
C32 C31 C35 121.68(14) . .
C33 C32 C31 122.36(14) . .
C33 C32 H32 118.8 . .
C31 C32 H32 118.8 . .
C32 C33 C28 120.26(13) . .
C32 C33 C36 121.00(14) . .
C28 C33 C36 118.72(13) . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O5 C37 C42 121.73(12) . .
O5 C37 C38 121.55(13) . .
C42 C37 C38 116.72(12) . .
C39 C38 C37 120.78(13) . .
C39 C38 C43 120.44(13) . .
C37 C38 C43 118.75(12) . .
C38 C39 C40 122.39(13) . .
C38 C39 H39 118.8 . .
C40 C39 H39 118.8 . .
C39 C40 C41 117.01(13) . .
C39 C40 C44 121.20(13) . .
C41 C40 C44 121.71(14) . .
C40 C41 C42 122.62(14) . .
C40 C41 H41 118.7 . .
C42 C41 H41 118.7 . .
C41 C42 C37 120.43(13) . .
C41 C42 C45 120.74(14) . .
C37 C42 C45 118.82(13) . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C40 C44 H44A 109.5 . .
C40 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C40 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O7 C46 C47 110.91(12) . 3_666
O7 C46 H46A 109.5 . .
C47 C46 H46A 109.5 3_666 .
O7 C46 H46B 109.5 . .
C47 C46 H46B 109.5 3_666 .
H46A C46 H46B 108.0 . .
O7 C47 C46 110.23(15) . 3_666
O7 C47 H47A 109.6 . .
C46 C47 H47A 109.6 3_666 .
O7 C47 H47B 109.6 . .
C46 C47 H47B 109.6 3_666 .
H47A C47 H47B 108.1 . .
O8 C48 C55 110.35(12) . .
O8 C48 H48A 109.6 . .
C55 C48 H48A 109.6 . .
O8 C48 H48B 109.6 . .
C55 C48 H48B 109.6 . .
H48A C48 H48B 108.1 . .
O8 C49 C54 110.04(14) . .
O8 C49 H49A 109.7 . .
C54 C49 H49A 109.7 . .
O8 C49 H49B 109.7 . .
C54 C49 H49B 109.7 . .
H49A C49 H49B 108.2 . .
O9 C50 C53 110.53(14) . .
O9 C50 H50A 109.5 . .
C53 C50 H50A 109.5 . .
O9 C50 H50B 109.5 . .
C53 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
O9 C51 C52 110.87(13) . .
O9 C51 H51A 109.5 . .
C52 C51 H51A 109.5 . .
O9 C51 H51B 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 108.1 . .
O10 C52 C51 111.50(14) . .
O10 C52 H52A 109.3 . .
C51 C52 H52A 109.3 . .
O10 C52 H52B 109.3 . .
C51 C52 H52B 109.3 . .
H52A C52 H52B 108.0 . .
O10 C53 C50 110.25(13) . .
O10 C53 H53A 109.6 . .
C50 C53 H53A 109.6 . .
O10 C53 H53B 109.6 . .
C50 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
O11 C54 C49 109.59(14) . .
O11 C54 H54A 109.8 . .
C49 C54 H54A 109.8 . .
O11 C54 H54B 109.8 . .
C49 C54 H54B 109.8 . .
H54A C54 H54B 108.2 . .
O11 C55 C48 110.42(12) . .
O11 C55 H55A 109.6 . .
C48 C55 H55A 109.6 . .
O11 C55 H55B 109.6 . .
C48 C55 H55B 109.6 . .
H55A C55 H55B 108.1 . .
O13 C58 C59 111.03(14) . .
O13 C58 H58A 109.4 . .
C59 C58 H58A 109.4 . .
O13 C58 H58B 109.4 . .
C59 C58 H58B 109.4 . .
H58A C58 H58B 108.0 . .
O14 C59 C58 111.64(15) . .
O14 C59 H59A 109.3 . .
C58 C59 H59A 109.3 . .
O14 C59 H59B 109.3 . .
C58 C59 H59B 109.3 . .
H59A C59 H59B 108.0 . .
O14 C60 C61 110.61(15) . .
O14 C60 H60A 109.5 . .
C61 C60 H60A 109.5 . .
O14 C60 H60B 109.5 . .
C61 C60 H60B 109.5 . .
H60A C60 H60B 108.1 . .
O13 C61 C60 109.46(14) . .
O13 C61 H61A 109.8 . .
C60 C61 H61A 109.8 . .
O13 C61 H61B 109.8 . .
C60 C61 H61B 109.8 . .
H61A C61 H61B 108.2 . .
O15 C63 C57 110.01(16) . .
O15 C63 C56' 95.0(4) . .
C57 C63 C56' 80.5(4) . .
O15 C63 H63A 109.7 . .
C57 C63 H63A 109.7 . .
O15 C63 H63B 109.7 . .
C57 C63 H63B 109.7 . .
C56' C63 H63B 147.0 . .
H63A C63 H63B 108.2 . .
O16 C64 C65 111.04(13) . 3_566
O16 C64 H64A 109.4 . .
C65 C64 H64A 109.4 3_566 .
O16 C64 H64B 109.4 . .
C65 C64 H64B 109.4 3_566 .
H64A C64 H64B 108.0 . .
O16 C65 C64 110.48(14) . 3_566
O16 C65 H65A 109.6 . .
C64 C65 H65A 109.6 3_566 .
O16 C65 H65B 109.6 . .
C64 C65 H65B 109.6 3_566 .
H65A C65 H65B 108.1 . .
C57 O12 C56 108.88(17) . .
C57 O12 K5 108.96(11) . .
C56 O12 K5 138.14(16) . .
O12 C56 C62 109.5(3) . .
O12 C56 H56A 109.8 . .
C62 C56 H56A 109.8 . .
O12 C56 H56B 109.8 . .
C62 C56 H56B 109.8 . .
H56A C56 H56B 108.2 . .
O12 C57 C63 108.57(19) . .
O12 C57 H57A 110.0 . .
C63 C57 H57A 110.0 . .
O12 C57 H57B 110.0 . .
C63 C57 H57B 110.0 . .
H57A C57 H57B 108.4 . .
O15 C62 C56 108.8(2) . .
O15 C62 H62A 109.9 . .
C56 C62 H62A 109.9 . .
O15 C62 H62B 109.9 . .
C56 C62 H62B 109.9 . .
H62A C62 H62B 108.3 . .
C57' O12' C56' 109.7(9) . .
C57' O12' K5 124.6(9) . .
C56' O12' K5 121.2(6) . .
O12' C56' C63 110.6(7) . .
O12' C56' H56C 109.5 . .
C63 C56' H56C 109.5 . .
O12' C56' H56D 109.5 . .
C63 C56' H56D 109.5 . .
H56C C56' H56D 108.1 . .
O12' C57' C62' 111.0(11) . .
O12' C57' H57C 109.4 . .
C62' C57' H57C 109.4 . .
O12' C57' H57D 109.4 . .
C62' C57' H57D 109.4 . .
H57C C57' H57D 108.0 . .
C57' C62' O15 106.8(10) . .
C57' C62' H62C 110.4 . .
O15 C62' H62C 110.4 . .
C57' C62' H62D 110.4 . .
O15 C62' H62D 110.4 . .
H62C C62' H62D 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O4 2.7194(12) .
K1 O1 2.7284(12) .
K1 O8 2.7614(12) 2_655
K1 O7 2.7673(13) .
K1 O9 2.9288(13) 3_665
K2 O2 2.5619(12) .
K2 O1 2.5804(12) .
K2 O4 2.5875(12) .
K2 O5 2.7174(12) .
K3 O2 2.6852(13) .
K3 O15 2.7597(13) 2
K3 O13 2.7696(13) .
K3 O16 2.8358(14) .
K3 O1 2.8926(13) .
K4 O3 2.6596(13) .
K4 O5 2.7055(11) .
K4 O4 2.7348(12) .
K4 O10 2.8046(13) .
K4 O11 2.8432(12) .
K5 O3 2.6261(14) .
K5 O5 2.6358(11) .
K5 O12 2.6386(14) .
K5 O2 2.7362(12) .
K5 O12' 2.858(7) .
O1 C1 1.3193(17) .
O2 C10 1.3201(18) .
O3 C19 1.317(2) .
O4 C28 1.3176(17) .
O5 C37 1.3171(17) .
O7 C47 1.433(2) .
O7 C46 1.4351(19) .
O8 C49 1.4392(19) .
O8 C48 1.4400(18) .
O8 K1 2.7614(12) 2_645
O9 C51 1.433(2) .
O9 C50 1.4359(19) .
O9 K1 2.9288(13) 3_665
O10 C52 1.429(2) .
O10 C53 1.440(2) .
O11 C55 1.4343(18) .
O11 C54 1.443(2) .
O13 C61 1.431(2) .
O13 C58 1.437(2) .
O14 C59 1.422(2) .
O14 C60 1.429(3) .
O15 C62 1.418(3) .
O15 C63 1.424(2) .
O15 C62' 1.759(11) .
O15 K3 2.7597(13) 2_545
O16 C65 1.430(2) .
O16 C64 1.437(2) .
C1 C2 1.424(2) .
C1 C6 1.429(2) .
C2 C3 1.398(2) .
C2 C7 1.512(2) .
C3 C4 1.398(2) .
C3 H3 0.9500 .
C4 C5 1.396(2) .
C4 C8 1.516(2) .
C5 C6 1.396(2) .
C5 H5 0.9500 .
C6 C9 1.511(2) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
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 C15 1.419(2) .
C10 C11 1.429(2) .
C11 C12 1.394(2) .
C11 C16 1.514(2) .
C12 C13 1.387(2) .
C12 H12 0.9500 .
C13 C14 1.391(3) .
C13 C17 1.521(2) .
C14 C15 1.404(2) .
C14 H14 0.9500 .
C15 C18 1.511(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.422(2) .
C19 C20 1.431(3) .
C20 C21 1.391(3) .
C20 C25 1.513(3) .
C21 C22 1.396(3) .
C21 H21 0.9500 .
C22 C23 1.387(2) .
C22 C26 1.517(3) .
C23 C24 1.396(2) .
C23 H23 0.9500 .
C24 C27 1.502(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.426(2) .
C28 C33 1.428(2) .
C29 C30 1.395(2) .
C29 C34 1.513(2) .
C30 C31 1.399(2) .
C30 H30 0.9500 .
C31 C32 1.401(2) .
C31 C35 1.515(2) .
C32 C33 1.393(2) .
C32 H32 0.9500 .
C33 C36 1.511(2) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C42 1.426(2) .
C37 C38 1.4294(19) .
C38 C39 1.393(2) .
C38 C43 1.504(2) .
C39 C40 1.395(2) .
C39 H39 0.9500 .
C40 C41 1.397(2) .
C40 C44 1.515(2) .
C41 C42 1.397(2) .
C41 H41 0.9500 .
C42 C45 1.510(2) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.512(2) 3_666
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C46 1.512(2) 3_666
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C55 1.511(2) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C54 1.512(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C53 1.508(2) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.511(2) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C58 C59 1.503(3) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.511(3) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C63 C57 1.508(3) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.510(2) 3_566
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C64 1.510(2) 3_566
C65 H65A 0.9900 .
C65 H65B 0.9900 .
O12 C57 1.431(3) .
O12 C56 1.433(4) .
C56 C62 1.510(4) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
O12' C57' 1.394(19) .
O12' C56' 1.431(13) .
C56' H56C 0.9900 .
C56' H56D 0.9900 .
C57' C62' 1.473(18) .
C57' H57C 0.9900 .
C57' H57D 0.9900 .
C62' H62C 0.9900 .
C62' H62D 0.9900 .
