#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/81/1518190.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_1518190
loop_
_publ_author_name
'Zhang, Jinjin'
'Xiong, Jiao'
'Sun, Yangyang'
'Tang, Ning'
'Wu, Jincai'
_publ_section_title
;
 Highly Iso-Selective and Active Catalysts of Sodium and Potassium
 Monophenoxides Capped by a Crown Ether for the Ring-Opening
 Polymerization ofrac-Lactide
;
_journal_issue                   22
_journal_name_full               Macromolecules
_journal_page_first              7789
_journal_paper_doi               10.1021/ma502000y
_journal_volume                  47
_journal_year                    2014
_chemical_formula_moiety         'C56 H73 K O3'
_chemical_formula_sum            'C56 H73 K O3'
_chemical_formula_weight         833.24
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.597(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5313(12)
_cell_length_b                   15.0763(7)
_cell_length_c                   19.009(2)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0880
_cell_measurement_theta_min      3.4570
_cell_volume                     4866.7(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28688
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.944
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.4500
_exptl_crystal_size_mid          0.3200
_exptl_crystal_size_min          0.2800
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.87315
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0601P)²+2.7343P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7437
_reflns_number_total             9540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma502000y_si_002.cif
_cod_data_source_block           KLBnOH
_cod_depositor_comments
'Adding full bibliography for 1518189--1518192.cif.'
_cod_database_code               1518190
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.39145(3) 0.01746(4) 0.53818(3) 0.03846(14) Uani 1 1 d . . . . .
O1 O 0.50256(7) 0.10172(8) 0.64390(7) 0.0220(3) Uani 1 1 d . . . . .
O2 O 0.44182(7) -0.10955(8) 0.73210(7) 0.0205(3) Uani 1 1 d . . . . .
O3 O 0.41587(8) -0.01327(10) 0.41232(8) 0.0316(3) Uani 1 1 d . . . . .
H3OH H 0.4372 -0.0509 0.3912 0.047 Uiso 1 1 d R U . . .
C1 C 0.48726(10) 0.17580(12) 0.67203(10) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.48803(10) 0.26103(12) 0.63908(10) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.45887(10) 0.33350(12) 0.66449(10) 0.0201(4) Uani 1 1 d . . . . .
H3A H 0.4572 0.3879 0.6409 0.024 Uiso 1 1 calc R U . . .
C4 C 0.43205(10) 0.32966(12) 0.72314(10) 0.0189(4) Uani 1 1 d . . . . .
C5 C 0.43757(10) 0.24779(12) 0.75896(10) 0.0177(4) Uani 1 1 d . . . . .
H5A H 0.4223 0.2436 0.7999 0.021 Uiso 1 1 calc R U . . .
C6 C 0.46508(10) 0.17188(11) 0.73578(10) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.51936(11) 0.27224(13) 0.57604(11) 0.0231(4) Uani 1 1 d . . . . .
C8 C 0.47333(12) 0.21483(14) 0.50501(11) 0.0310(5) Uani 1 1 d . . . . .
H8A H 0.4870 0.2307 0.4646 0.046 Uiso 1 1 d R U . . .
H8B H 0.4887 0.1547 0.5187 0.046 Uiso 1 1 d R U . . .
H8C H 0.4196 0.2228 0.4894 0.046 Uiso 1 1 d R U . . .
C9 C 0.51262(13) 0.36847(14) 0.54713(13) 0.0332(5) Uani 1 1 d . . . . .
H9A H 0.5404 0.4071 0.5895 0.050 Uiso 1 1 calc R U . . .
H9B H 0.4582 0.3854 0.5242 0.050 Uiso 1 1 calc R U . . .
H9C H 0.5351 0.3729 0.5097 0.050 Uiso 1 1 calc R U . . .
C10 C 0.60728(11) 0.24757(14) 0.60870(12) 0.0283(4) Uani 1 1 d . . . . .
H10A H 0.6355 0.2837 0.6528 0.042 Uiso 1 1 calc R U . . .
H10B H 0.6278 0.2574 0.5703 0.042 Uiso 1 1 calc R U . . .
H10C H 0.6134 0.1862 0.6234 0.042 Uiso 1 1 calc R U . . .
C11 C 0.39506(11) 0.41055(13) 0.74493(11) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.4019(3) 0.4943(3) 0.7052(3) 0.0545(15) Uani 0.594(4) 1 d . . P A 1
H12A H 0.3604 0.4964 0.6548 0.082 Uiso 0.594(4) 1 calc R U P A 1
H12B H 0.4519 0.4954 0.7012 0.082 Uiso 0.594(4) 1 calc R U P A 1
H12C H 0.3979 0.5447 0.7343 0.082 Uiso 0.594(4) 1 calc R U P A 1
C13 C 0.3063(2) 0.3893(3) 0.7226(3) 0.0491(13) Uani 0.594(4) 1 d . . P A 1
H13A H 0.2973 0.3271 0.7119 0.074 Uiso 0.594(4) 1 calc R U P A 1
H13B H 0.2749 0.4228 0.6778 0.074 Uiso 0.594(4) 1 calc R U P A 1
H13C H 0.2921 0.4050 0.7643 0.074 Uiso 0.594(4) 1 calc R U P A 1
C14 C 0.4330(3) 0.4239(3) 0.8308(2) 0.0426(12) Uani 0.594(4) 1 d . . P A 1
H14A H 0.4135 0.3802 0.8555 0.064 Uiso 0.594(4) 1 calc R U P A 1
H14B H 0.4206 0.4821 0.8432 0.064 Uiso 0.594(4) 1 calc R U P A 1
H14C H 0.4891 0.4179 0.8483 0.064 Uiso 0.594(4) 1 calc R U P A 1
C12' C 0.3706(4) 0.3951(4) 0.8105(4) 0.0408(16) Uani 0.406(4) 1 d . . P A 2
H12D H 0.3339 0.3467 0.7982 0.061 Uiso 0.406(4) 1 calc R U P A 2
H12E H 0.3462 0.4477 0.8192 0.061 Uiso 0.406(4) 1 calc R U P A 2
H12F H 0.4162 0.3810 0.8561 0.061 Uiso 0.406(4) 1 calc R U P A 2
C13' C 0.3235(4) 0.4403(4) 0.6752(4) 0.0488(19) Uani 0.406(4) 1 d . . P A 2
H13D H 0.2857 0.3930 0.6588 0.073 Uiso 0.406(4) 1 calc R U P A 2
H13E H 0.3392 0.4556 0.6344 0.073 Uiso 0.406(4) 1 calc R U P A 2
H13F H 0.3003 0.4911 0.6885 0.073 Uiso 0.406(4) 1 calc R U P A 2
C14' C 0.4556(4) 0.4905(4) 0.7698(4) 0.0441(18) Uani 0.406(4) 1 d . . P A 2
H14D H 0.5072 0.4690 0.7783 0.066 Uiso 0.406(4) 1 calc R U P A 2
H14E H 0.4565 0.5164 0.8163 0.066 Uiso 0.406(4) 1 calc R U P A 2
H14F H 0.4398 0.5344 0.7299 0.066 Uiso 0.406(4) 1 calc R U P A 2
C15 C 0.45453(10) 0.07983(11) 0.76589(10) 0.0167(4) Uani 1 1 d . . . . .
C16 C 0.52600(10) 0.01877(11) 0.78492(10) 0.0165(4) Uani 1 1 d . . . . .
C17 C 0.51651(10) -0.07231(12) 0.77393(10) 0.0178(4) Uani 1 1 d . . . . .
C18 C 0.58106(10) -0.13106(12) 0.80505(10) 0.0199(4) Uani 1 1 d . . . . .
C19 C 0.65439(11) -0.09197(12) 0.84524(10) 0.0222(4) Uani 1 1 d . . . . .
H19A H 0.6978 -0.1292 0.8665 0.027 Uiso 1 1 calc R U . . .
C20 C 0.66697(10) -0.00099(12) 0.85570(10) 0.0212(4) Uani 1 1 d . . . . .
C21 C 0.60145(10) 0.05305(12) 0.82372(10) 0.0197(4) Uani 1 1 d . . . . .
H21A H 0.6080 0.1142 0.8283 0.024 Uiso 1 1 calc R U . . .
C22 C 0.57470(11) -0.23300(12) 0.80267(12) 0.0265(4) Uani 1 1 d . . . . .
C23 C 0.53596(13) -0.26845(14) 0.72026(13) 0.0339(5) Uani 1 1 d . . . . .
H23A H 0.5662 -0.2502 0.6919 0.051 Uiso 1 1 calc R U . . .
H23B H 0.4835 -0.2453 0.6960 0.051 Uiso 1 1 calc R U . . .
H23C H 0.5339 -0.3320 0.7213 0.051 Uiso 1 1 calc R U . . .
C24 C 0.52783(13) -0.26140(14) 0.84986(13) 0.0357(5) Uani 1 1 d . . . . .
H24A H 0.5530 -0.2386 0.9011 0.054 Uiso 1 1 calc R U . . .
H24B H 0.5260 -0.3250 0.8515 0.054 Uiso 1 1 calc R U . . .
H24C H 0.4752 -0.2383 0.8264 0.054 Uiso 1 1 calc R U . . .
C25 C 0.65575(13) -0.27781(14) 0.83838(15) 0.0409(6) Uani 1 1 d . . . . .
H25A H 0.6865 -0.2614 0.8100 0.061 Uiso 1 1 calc R U . . .
H25B H 0.6492 -0.3410 0.8367 0.061 Uiso 1 1 calc R U . . .
H25C H 0.6823 -0.2590 0.8908 0.061 Uiso 1 1 calc R U . . .
C26 C 0.74976(11) 0.03621(13) 0.90143(12) 0.0278(4) Uani 1 1 d . . . . .
C27 C 0.80201(14) -0.03191(16) 0.96020(15) 0.0496(7) Uani 1 1 d . . . . .
H27A H 0.8063 -0.0847 0.9339 0.074 Uiso 1 1 calc R U . . .
H27B H 0.7788 -0.0464 0.9957 0.074 Uiso 1 1 calc R U . . .
H27C H 0.8534 -0.0071 0.9876 0.074 Uiso 1 1 calc R U . . .
C28 C 0.74623(12) 0.11771(14) 0.94772(13) 0.0354(5) Uani 1 1 d . . . . .
H28A H 0.7143 0.1625 0.9135 0.053 Uiso 1 1 calc R U . . .
H28B H 0.7985 0.1403 0.9753 0.053 Uiso 1 1 calc R U . . .
H28C H 0.7237 0.1015 0.9834 0.053 Uiso 1 1 calc R U . . .
C29 C 0.78748(14) 0.0607(2) 0.84610(15) 0.0550(7) Uani 1 1 d . . . . .
H29A H 0.7549 0.1031 0.8095 0.082 Uiso 1 1 calc R U . . .
H29B H 0.7927 0.0084 0.8197 0.082 Uiso 1 1 calc R U . . .
H29C H 0.8385 0.0859 0.8743 0.082 Uiso 1 1 calc R U . . .
C30 C 0.38277(10) 0.03673(12) 0.70375(10) 0.0173(4) Uani 1 1 d . . . . .
C31 C 0.37849(10) -0.05475(12) 0.69096(10) 0.0179(4) Uani 1 1 d . . . . .
C32 C 0.30895(10) -0.09375(12) 0.63632(10) 0.0205(4) Uani 1 1 d . . . . .
C33 C 0.24671(11) -0.03633(13) 0.59650(10) 0.0228(4) Uani 1 1 d . . . . .
H33A H 0.1982 -0.0622 0.5586 0.027 Uiso 1 1 calc R U . . .
C34 C 0.24878(10) 0.05487(13) 0.60778(10) 0.0219(4) Uani 1 1 d . . . . .
C35 C 0.31833(10) 0.08943(12) 0.66193(10) 0.0204(4) Uani 1 1 d . . . . .
H35A H 0.3208 0.1530 0.6734 0.025 Uiso 1 1 calc R U . . .
C36 C 0.30008(11) -0.19311(13) 0.61553(12) 0.0281(4) Uani 1 1 d . . . . .
C37 C 0.32378(13) -0.25242(13) 0.68640(13) 0.0325(5) Uani 1 1 d . . . . .
H37A H 0.3772 -0.2399 0.7204 0.049 Uiso 1 1 calc R U . . .
H37B H 0.3193 -0.3135 0.6710 0.049 Uiso 1 1 calc R U . . .
H37C H 0.2897 -0.2411 0.7124 0.049 Uiso 1 1 calc R U . . .
C38 C 0.34915(15) -0.21182(16) 0.56860(14) 0.0437(6) Uani 1 1 d . . . . .
H38A H 0.4033 -0.1972 0.5986 0.065 Uiso 1 1 calc R U . . .
H38B H 0.3298 -0.1765 0.5228 0.065 Uiso 1 1 calc R U . . .
H38C H 0.3451 -0.2735 0.5551 0.065 Uiso 1 1 calc R U . . .
C39 C 0.21435(14) -0.21837(17) 0.56457(16) 0.0518(7) Uani 1 1 d . . . . .
H39A H 0.1816 -0.2076 0.5921 0.078 Uiso 1 1 calc R U . . .
H39B H 0.2119 -0.2801 0.5513 0.078 Uiso 1 1 calc R U . . .
H39C H 0.1962 -0.1832 0.5186 0.078 Uiso 1 1 calc R U . . .
C40 C 0.18019(11) 0.11750(14) 0.56497(12) 0.0301(5) Uani 1 1 d . . . . .
C41 C 0.20631(13) 0.18487(16) 0.51925(14) 0.0426(6) Uani 1 1 d . . . . .
H41A H 0.2205 0.1541 0.4824 0.064 Uiso 1 1 calc R U . . .
H41B H 0.2509 0.2175 0.5537 0.064 Uiso 1 1 calc R U . . .
H41C H 0.1639 0.2251 0.4930 0.064 Uiso 1 1 calc R U . . .
C42 C 0.10745(12) 0.06849(17) 0.50960(14) 0.0435(6) Uani 1 1 d . . . . .
H42A H 0.1206 0.0367 0.4726 0.065 Uiso 1 1 calc R U . . .
H42B H 0.0665 0.1105 0.4836 0.065 Uiso 1 1 calc R U . . .
H42C H 0.0896 0.0275 0.5378 0.065 Uiso 1 1 calc R U . . .
C43 C 0.15743(13) 0.16782(16) 0.62312(14) 0.0406(6) Uani 1 1 d . . . . .
H43A H 0.1409 0.1263 0.6520 0.061 Uiso 1 1 calc R U . . .
H43B H 0.1151 0.2080 0.5964 0.061 Uiso 1 1 calc R U . . .
H43C H 0.2021 0.2006 0.6574 0.061 Uiso 1 1 calc R U . . .
C44 C 0.44159(10) 0.08498(11) 0.84187(10) 0.0182(4) Uani 1 1 d . . . . .
C45 C 0.37957(11) 0.04164(13) 0.85070(11) 0.0258(4) Uani 1 1 d . . . . .
H45A H 0.3423 0.0121 0.8090 0.031 Uiso 1 1 calc R U . . .
C46 C 0.37206(13) 0.04160(15) 0.92048(12) 0.0337(5) Uani 1 1 d . . . . .
H46A H 0.3303 0.0115 0.9249 0.040 Uiso 1 1 calc R U . . .
C47 C 0.42554(13) 0.08554(14) 0.98319(11) 0.0297(5) Uani 1 1 d . . . . .
H47A H 0.4204 0.0855 1.0299 0.036 Uiso 1 1 calc R U . . .
C48 C 0.48716(12) 0.12979(13) 0.97490(11) 0.0284(4) Uani 1 1 d . . . . .
H48A H 0.5236 0.1604 1.0164 0.034 Uiso 1 1 calc R U . . .
C49 C 0.49528(11) 0.12915(13) 0.90604(11) 0.0251(4) Uani 1 1 d . . . . .
H49A H 0.5375 0.1588 0.9021 0.030 Uiso 1 1 calc R U . . .
C50 C 0.38111(12) 0.05069(14) 0.35367(11) 0.0282(4) Uani 1 1 d . . . . .
H50A H 0.3791 0.0272 0.3054 0.034 Uiso 1 1 calc R U . . .
H50B H 0.4138 0.1034 0.3657 0.034 Uiso 1 1 calc R U . . .
C51 C 0.29914(12) 0.07567(14) 0.34455(11) 0.0269(4) Uani 1 1 d . . . . .
C52 C 0.27164(13) 0.16122(15) 0.32367(12) 0.0334(5) Uani 1 1 d . . . . .
H52A H 0.3057 0.2044 0.3197 0.040 Uiso 1 1 calc R U . . .
C53 C 0.19432(14) 0.18378(16) 0.30854(13) 0.0399(5) Uani 1 1 d . . . . .
H53A H 0.1766 0.2413 0.2939 0.048 Uiso 1 1 calc R U . . .
C54 C 0.14403(13) 0.12094(17) 0.31525(13) 0.0434(6) Uani 1 1 d . . . . .
H54A H 0.0920 0.1356 0.3047 0.052 Uiso 1 1 calc R U . . .
C55 C 0.17066(14) 0.03593(17) 0.33766(15) 0.0461(6) Uani 1 1 d . . . . .
H55A H 0.1367 -0.0064 0.3430 0.055 Uiso 1 1 calc R U . . .
C56 C 0.24812(13) 0.01295(15) 0.35230(13) 0.0357(5) Uani 1 1 d . . . . .
H56 H 0.2657 -0.0446 0.3673 0.043 Uiso 1 1 calc R U . . .
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
O1 K1 O3 114.88(5) . .
O1 K1 C31 77.63(4) . .
O3 K1 C31 149.63(5) . .
O1 K1 C30 61.92(4) . .
O3 K1 C30 171.88(5) . .
C31 K1 C30 25.10(4) . .
O1 K1 C32 102.52(4) . .
O3 K1 C32 134.96(5) . .
C31 K1 C32 25.14(4) . .
C30 K1 C32 43.96(4) . .
O1 K1 O3 49.48(4) . 3_656
O3 K1 O3 72.44(5) . 3_656
C31 K1 O3 101.53(4) . 3_656
C30 K1 O3 101.17(4) . 3_656
C32 K1 O3 121.36(4) . 3_656
O1 K1 C35 73.22(4) . .
O3 K1 C35 163.73(5) . .
C31 K1 C35 43.14(4) . .
C30 K1 C35 24.38(4) . .
C32 K1 C35 49.87(5) . .
O3 K1 C35 120.20(4) 3_656 .
O1 K1 C33 110.78(4) . .
O3 K1 C33 134.30(5) . .
C31 K1 C33 42.61(4) . .
C30 K1 C33 49.24(4) . .
C32 K1 C33 24.08(4) . .
O3 K1 C33 143.95(4) 3_656 .
C35 K1 C33 41.18(5) . .
O1 K1 C34 96.71(4) . .
O3 K1 C34 144.20(5) . .
C31 K1 C34 50.12(4) . .
C30 K1 C34 42.70(4) . .
C32 K1 C34 42.78(5) . .
O3 K1 C34 143.22(4) 3_656 .
C35 K1 C34 23.59(4) . .
C33 K1 C34 23.46(5) . .
O1 K1 K1 77.59(3) . 3_656
O3 K1 K1 40.87(3) . 3_656
C31 K1 K1 127.67(4) . 3_656
C30 K1 K1 132.58(4) . 3_656
C32 K1 K1 138.18(4) . 3_656
O3 K1 K1 31.57(2) 3_656 3_656
C35 K1 K1 150.74(4) . 3_656
C33 K1 K1 159.78(4) . 3_656
C34 K1 K1 174.30(4) . 3_656
O1 K1 H8B 52.7 . .
O3 K1 H8B 70.4 . .
C31 K1 H8B 130.0 . .
C30 K1 H8B 109.9 . .
C32 K1 H8B 153.8 . .
O3 K1 H8B 52.2 3_656 .
C35 K1 H8B 108.1 . .
C33 K1 H8B 146.9 . .
C34 K1 H8B 123.5 . .
K1 K1 H8B 52.8 3_656 .
C1 O1 K1 120.15(10) . .
C31 O2 C17 119.87(13) . .
C50 O3 K1 113.77(11) . .
C50 O3 K1 109.59(11) . 3_656
K1 O3 K1 107.56(5) . 3_656
C50 O3 H3OH 103.0 . .
K1 O3 H3OH 143.2 . .
K1 O3 H3OH 58.9 3_656 .
O1 C1 C6 119.42(15) . .
O1 C1 C2 122.81(16) . .
C6 C1 C2 117.70(15) . .
C3 C2 C1 118.72(16) . .
C3 C2 C7 120.41(16) . .
C1 C2 C7 120.87(16) . .
C2 C3 C4 124.02(16) . .
C2 C3 H3A 118.0 . .
C4 C3 H3A 118.0 . .
C3 C4 C5 116.64(16) . .
C3 C4 C11 121.63(16) . .
C5 C4 C11 121.68(16) . .
C4 C5 C6 122.50(16) . .
C4 C5 H5A 118.7 . .
C6 C5 H5A 118.7 . .
C5 C6 C1 120.00(15) . .
C5 C6 C15 120.29(15) . .
C1 C6 C15 118.30(15) . .
C2 C7 C9 112.37(16) . .
C2 C7 C10 109.18(15) . .
C9 C7 C10 107.06(16) . .
C2 C7 C8 111.85(15) . .
C9 C7 C8 106.20(16) . .
C10 C7 C8 110.04(16) . .
C7 C8 H8A 109.9 . .
C7 C8 H8B 107.1 . .
H8A C8 H8B 108.5 . .
C7 C8 H8C 110.8 . .
H8A C8 H8C 108.3 . .
H8B C8 H8C 112.2 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C14 109.5(3) . .
C12' C11 C13' 108.7(4) . .
C12 C11 C4 113.3(2) . .
C12' C11 C4 114.5(2) . .
C14 C11 C4 109.42(19) . .
C13' C11 C4 109.1(3) . .
C12 C11 C13 109.2(3) . .
C14 C11 C13 107.8(3) . .
C4 C11 C13 107.5(2) . .
C12' C11 C14' 106.4(4) . .
C13' C11 C14' 107.6(4) . .
C4 C11 C14' 110.2(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C12' H12D 109.5 . .
C11 C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C11 C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
C11 C13' H13D 109.5 . .
C11 C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
C11 C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
C11 C14' H14D 109.5 . .
C11 C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
C11 C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C30 C15 C16 109.27(14) . .
C30 C15 C6 107.25(14) . .
C16 C15 C6 113.70(14) . .
C30 C15 C44 109.21(13) . .
C16 C15 C44 104.49(13) . .
C6 C15 C44 112.85(14) . .
C17 C16 C21 119.08(16) . .
C17 C16 C15 120.84(15) . .
C21 C16 C15 119.44(15) . .
C16 C17 O2 121.03(15) . .
C16 C17 C18 121.42(16) . .
O2 C17 C18 117.54(15) . .
C19 C18 C17 116.10(16) . .
C19 C18 C22 118.93(16) . .
C17 C18 C22 124.80(16) . .
C20 C19 C18 124.41(17) . .
C20 C19 H19A 117.8 . .
C18 C19 H19A 117.8 . .
C21 C20 C19 116.73(16) . .
C21 C20 C26 122.39(16) . .
C19 C20 C26 120.87(16) . .
C20 C21 C16 122.15(17) . .
C20 C21 H21A 118.9 . .
C16 C21 H21A 118.9 . .
C23 C22 C25 105.86(17) . .
C23 C22 C24 110.84(17) . .
C25 C22 C24 107.49(17) . .
C23 C22 C18 112.11(16) . .
C25 C22 C18 112.09(16) . .
C24 C22 C18 108.36(16) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C29 C26 C28 109.91(19) . .
C29 C26 C20 109.16(17) . .
C28 C26 C20 110.88(16) . .
C29 C26 C27 109.5(2) . .
C28 C26 C27 106.13(18) . .
C20 C26 C27 111.26(17) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C35 C30 C31 119.28(16) . .
C35 C30 C15 118.86(15) . .
C31 C30 C15 121.75(15) . .
C35 C30 K1 81.98(10) . .
C31 C30 K1 76.29(10) . .
C15 C30 K1 115.15(10) . .
O2 C31 C30 120.79(15) . .
O2 C31 C32 118.67(15) . .
C30 C31 C32 120.54(16) . .
O2 C31 K1 111.05(10) . .
C30 C31 K1 78.60(10) . .
C32 C31 K1 81.54(10) . .
C33 C32 C31 116.77(16) . .
C33 C32 C36 118.88(16) . .
C31 C32 C36 124.25(16) . .
C33 C32 K1 81.25(10) . .
C31 C32 K1 73.32(10) . .
C36 C32 K1 111.99(11) . .
C34 C33 C32 124.29(17) . .
C34 C33 K1 80.62(10) . .
C32 C33 K1 74.67(10) . .
C34 C33 H33A 117.9 . .
C32 C33 H33A 117.9 . .
K1 C33 H33A 117.9 . .
C35 C34 C33 116.46(17) . .
C35 C34 C40 119.29(17) . .
C33 C34 C40 124.25(17) . .
C35 C34 K1 73.67(10) . .
C33 C34 K1 75.92(10) . .
C40 C34 K1 119.92(11) . .
C30 C35 C34 122.65(17) . .
C30 C35 K1 73.64(10) . .
C34 C35 K1 82.74(11) . .
C30 C35 H35A 118.6 . .
C34 C35 H35A 118.6 . .
K1 C35 H35A 118.6 . .
C37 C36 C38 112.16(18) . .
C37 C36 C39 105.65(18) . .
C38 C36 C39 106.92(19) . .
C37 C36 C32 112.29(16) . .
C38 C36 C32 107.51(17) . .
C39 C36 C32 112.25(17) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C42 C40 C34 112.58(18) . .
C42 C40 C43 108.33(18) . .
C34 C40 C43 109.38(16) . .
C42 C40 C41 108.72(17) . .
C34 C40 C41 109.04(16) . .
C43 C40 C41 108.71(19) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C49 116.96(17) . .
C45 C44 C15 122.03(16) . .
C49 C44 C15 120.89(16) . .
C46 C45 C44 121.32(18) . .
C46 C45 H45A 119.3 . .
C44 C45 H45A 119.3 . .
C47 C46 C45 120.96(19) . .
C47 C46 H46A 119.5 . .
C45 C46 H46A 119.5 . .
C46 C47 C48 118.27(18) . .
C46 C47 H47A 120.9 . .
C48 C47 H47A 120.9 . .
C49 C48 C47 120.93(18) . .
C49 C48 H48A 119.5 . .
C47 C48 H48A 119.5 . .
C48 C49 C44 121.55(18) . .
C48 C49 H49A 119.2 . .
C44 C49 H49A 119.2 . .
O3 C50 C51 112.34(16) . .
O3 C50 H50A 109.1 . .
C51 C50 H50A 109.1 . .
O3 C50 H50B 109.1 . .
C51 C50 H50B 109.1 . .
H50A C50 H50B 107.9 . .
C56 C51 C52 118.51(19) . .
C56 C51 C50 121.10(18) . .
C52 C51 C50 120.28(19) . .
C53 C52 C51 121.3(2) . .
C53 C52 H52A 119.4 . .
C51 C52 H52A 119.4 . .
C54 C53 C52 119.7(2) . .
C54 C53 H53A 120.1 . .
C52 C53 H53A 120.1 . .
C53 C54 C55 119.9(2) . .
C53 C54 H54A 120.0 . .
C55 C54 H54A 120.0 . .
C54 C55 C56 120.4(2) . .
C54 C55 H55A 119.8 . .
C56 C55 H55A 119.8 . .
C51 C56 C55 120.1(2) . .
C51 C56 H56 119.9 . .
C55 C56 H56 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.5649(14) .
K1 O3 2.6476(14) .
K1 C31 3.1993(18) .
K1 C30 3.2282(18) .
K1 C32 3.3035(18) .
K1 O3 3.3088(15) 3_656
K1 C35 3.3315(19) .
K1 C33 3.3856(18) .
K1 C34 3.4437(18) .
K1 K1 4.8211(10) 3_656
K1 H8B 2.8645 .
O1 C1 1.317(2) .
O2 C31 1.392(2) .
O2 C17 1.408(2) .
O3 C50 1.419(2) .
O3 K1 3.3087(15) 3_656
O3 H3OH 0.8755 .
C1 C6 1.428(2) .
C1 C2 1.432(3) .
C2 C3 1.389(3) .
C2 C7 1.536(2) .
C3 C4 1.392(3) .
C3 H3A 0.9300 .
C4 C5 1.393(3) .
C4 C11 1.535(2) .
C5 C6 1.394(2) .
C5 H5A 0.9300 .
C6 C15 1.543(2) .
C7 C9 1.539(3) .
C7 C10 1.539(3) .
C7 C8 1.542(3) .
C8 H8A 0.9324 .
C8 H8B 0.9543 .
C8 H8C 0.9254 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.503(4) .
C11 C12' 1.506(6) .
C11 C14 1.510(4) .
C11 C13' 1.520(6) .
C11 C13 1.558(4) .
C11 C14' 1.584(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
C13' H13D 0.9600 .
C13' H13E 0.9600 .
C13' H13F 0.9600 .
C14' H14D 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
C15 C30 1.526(2) .
C15 C16 1.533(2) .
C15 C44 1.558(2) .
C16 C17 1.390(3) .
C16 C21 1.393(2) .
C17 C18 1.414(2) .
C18 C19 1.395(3) .
C18 C22 1.541(3) .
C19 C20 1.392(3) .
C19 H19A 0.9300 .
C20 C21 1.384(3) .
C20 C26 1.535(2) .
C21 H21A 0.9300 .
C22 C23 1.534(3) .
C22 C25 1.535(3) .
C22 C24 1.538(3) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C29 1.523(3) .
C26 C28 1.528(3) .
C26 C27 1.541(3) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C35 1.389(2) .
C30 C31 1.397(3) .
C31 C32 1.419(2) .
C32 C33 1.398(3) .
C32 C36 1.541(3) .
C33 C34 1.390(3) .
C33 H33A 0.9800 .
C34 C35 1.389(3) .
C34 C40 1.530(3) .
C35 H35A 0.9800 .
C36 C37 1.528(3) .
C36 C38 1.534(3) .
C36 C39 1.541(3) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C42 1.528(3) .
C40 C43 1.532(3) .
C40 C41 1.536(3) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.389(3) .
C44 C49 1.396(3) .
C45 C46 1.388(3) .
C45 H45A 0.9300 .
C46 C47 1.377(3) .
C46 H46A 0.9300 .
C47 C48 1.385(3) .
C47 H47A 0.9300 .
C48 C49 1.376(3) .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
C50 C51 1.506(3) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C56 1.386(3) .
C51 C52 1.385(3) .
C52 C53 1.386(3) .
C52 H52A 0.9300 .
C53 C54 1.370(3) .
C53 H53A 0.9300 .
C54 C55 1.378(3) .
C54 H54A 0.9300 .
C55 C56 1.392(3) .
C55 H55A 0.9300 .
C56 H56 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3OH O1 0.88 1.70 2.5491(18) 164.3 3_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
K1 O1 C1 C6 88.80(17) .
K1 O1 C1 C2 -88.03(17) .
O1 C1 C2 C3 169.62(16) .
C6 C1 C2 C3 -7.3(2) .
O1 C1 C2 C7 -9.5(3) .
C6 C1 C2 C7 173.57(15) .
C1 C2 C3 C4 3.2(3) .
C7 C2 C3 C4 -177.62(16) .
C2 C3 C4 C5 1.9(3) .
C2 C3 C4 C11 -175.62(17) .
C3 C4 C5 C6 -2.8(3) .
C11 C4 C5 C6 174.69(16) .
C4 C5 C6 C1 -1.4(3) .
C4 C5 C6 C15 -167.64(16) .
O1 C1 C6 C5 -170.54(15) .
C2 C1 C6 C5 6.5(2) .
O1 C1 C6 C15 -4.0(2) .
C2 C1 C6 C15 172.96(15) .
C3 C2 C7 C9 -0.8(2) .
C1 C2 C7 C9 178.34(16) .
C3 C2 C7 C10 117.82(18) .
C1 C2 C7 C10 -63.0(2) .
C3 C2 C7 C8 -120.16(19) .
C1 C2 C7 C8 59.0(2) .
C3 C4 C11 C12 -8.3(3) .
C5 C4 C11 C12 174.4(3) .
C3 C4 C11 C12' -179.0(3) .
C5 C4 C11 C12' 3.7(4) .
C3 C4 C11 C14 -130.8(3) .
C5 C4 C11 C14 51.8(3) .
C3 C4 C11 C13' 58.9(4) .
C5 C4 C11 C13' -118.5(4) .
C3 C4 C11 C13 112.4(3) .
C5 C4 C11 C13 -65.0(3) .
C3 C4 C11 C14' -59.0(4) .
C5 C4 C11 C14' 123.6(3) .
C5 C6 C15 C30 99.00(18) .
C1 C6 C15 C30 -67.47(18) .
C5 C6 C15 C16 -140.10(16) .
C1 C6 C15 C16 53.4(2) .
C5 C6 C15 C44 -21.3(2) .
C1 C6 C15 C44 172.22(14) .
C30 C15 C16 C17 -26.5(2) .
C6 C15 C16 C17 -146.31(16) .
C44 C15 C16 C17 90.22(18) .
C30 C15 C16 C21 162.65(15) .
C6 C15 C16 C21 42.9(2) .
C44 C15 C16 C21 -80.58(18) .
C21 C16 C17 O2 -177.15(15) .
C15 C16 C17 O2 12.0(2) .
C21 C16 C17 C18 3.7(3) .
C15 C16 C17 C18 -167.14(16) .
C31 O2 C17 C16 10.1(2) .
C31 O2 C17 C18 -170.66(15) .
C16 C17 C18 C19 -1.7(3) .
O2 C17 C18 C19 179.13(15) .
C16 C17 C18 C22 173.54(17) .
O2 C17 C18 C22 -5.7(3) .
C17 C18 C19 C20 -0.3(3) .
C22 C18 C19 C20 -175.79(17) .
C18 C19 C20 C21 0.2(3) .
C18 C19 C20 C26 179.47(17) .
C19 C20 C21 C16 1.9(3) .
C26 C20 C21 C16 -177.36(17) .
C17 C16 C21 C20 -3.8(3) .
C15 C16 C21 C20 167.12(16) .
C19 C18 C22 C23 -126.22(19) .
C17 C18 C22 C23 58.7(2) .
C19 C18 C22 C25 -7.3(3) .
C17 C18 C22 C25 177.58(18) .
C19 C18 C22 C24 111.13(19) .
C17 C18 C22 C24 -64.0(2) .
C21 C20 C26 C29 -85.9(2) .
C19 C20 C26 C29 94.8(2) .
C21 C20 C26 C28 35.3(3) .
C19 C20 C26 C28 -143.94(19) .
C21 C20 C26 C27 153.20(19) .
C19 C20 C26 C27 -26.1(3) .
C16 C15 C30 C35 -161.31(15) .
C6 C15 C30 C35 -37.7(2) .
C44 C15 C30 C35 84.95(19) .
C16 C15 C30 C31 22.4(2) .
C6 C15 C30 C31 146.09(16) .
C44 C15 C30 C31 -91.31(18) .
C16 C15 C30 K1 -66.57(15) .
C6 C15 C30 K1 57.09(14) .
C44 C15 C30 K1 179.69(10) .
C17 O2 C31 C30 -14.5(2) .
C17 O2 C31 C32 166.29(15) .
C17 O2 C31 K1 74.52(15) .
C35 C30 C31 O2 -179.70(15) .
C15 C30 C31 O2 -3.5(2) .
K1 C30 C31 O2 107.85(15) .
C35 C30 C31 C32 -0.5(3) .
C15 C30 C31 C32 175.74(15) .
K1 C30 C31 C32 -72.95(15) .
C35 C30 C31 K1 72.45(15) .
C15 C30 C31 K1 -111.31(15) .
O2 C31 C32 C33 179.78(15) .
C30 C31 C32 C33 0.6(2) .
K1 C31 C32 C33 -70.79(14) .
O2 C31 C32 C36 -3.8(3) .
C30 C31 C32 C36 176.95(17) .
K1 C31 C32 C36 105.59(17) .
O2 C31 C32 K1 -109.43(14) .
C30 C31 C32 K1 71.36(15) .
C31 C32 C33 C34 -0.7(3) .
C36 C32 C33 C34 -177.29(17) .
K1 C32 C33 C34 -66.94(17) .
C31 C32 C33 K1 66.24(14) .
C36 C32 C33 K1 -110.35(15) .
C32 C33 C34 C35 0.7(3) .
K1 C33 C34 C35 -63.35(15) .
C32 C33 C34 C40 -179.08(17) .
K1 C33 C34 C40 116.83(17) .
C32 C33 C34 K1 64.08(17) .
C31 C30 C35 C34 0.5(3) .
C15 C30 C35 C34 -175.80(16) .
K1 C30 C35 C34 69.85(16) .
C31 C30 C35 K1 -69.30(14) .
C15 C30 C35 K1 114.35(14) .
C33 C34 C35 C30 -0.6(3) .
C40 C34 C35 C30 179.19(16) .
K1 C34 C35 C30 -65.24(16) .
C33 C34 C35 K1 64.60(15) .
C40 C34 C35 K1 -115.57(15) .
C33 C32 C36 C37 -131.85(18) .
C31 C32 C36 C37 51.8(2) .
K1 C32 C36 C37 136.12(13) .
C33 C32 C36 C38 104.3(2) .
C31 C32 C36 C38 -72.0(2) .
K1 C32 C36 C38 12.29(19) .
C33 C32 C36 C39 -13.0(3) .
C31 C32 C36 C39 170.70(19) .
K1 C32 C36 C39 -105.02(18) .
C35 C34 C40 C42 -178.08(18) .
C33 C34 C40 C42 1.7(3) .
K1 C34 C40 C42 94.73(18) .
C35 C34 C40 C43 -57.6(2) .
C33 C34 C40 C43 122.2(2) .
K1 C34 C40 C43 -144.78(14) .
C35 C34 C40 C41 61.2(2) .
C33 C34 C40 C41 -119.0(2) .
K1 C34 C40 C41 -26.0(2) .
C30 C15 C44 C45 10.2(2) .
C16 C15 C44 C45 -106.62(18) .
C6 C15 C44 C45 129.37(18) .
C30 C15 C44 C49 -173.95(16) .
C16 C15 C44 C49 69.2(2) .
C6 C15 C44 C49 -54.8(2) .
C49 C44 C45 C46 -0.7(3) .
C15 C44 C45 C46 175.31(18) .
C44 C45 C46 C47 0.7(3) .
C45 C46 C47 C48 0.0(3) .
C46 C47 C48 C49 -0.7(3) .
C47 C48 C49 C44 0.7(3) .
C45 C44 C49 C48 0.0(3) .
C15 C44 C49 C48 -176.08(17) .
K1 O3 C50 C51 -42.67(19) .
K1 O3 C50 C51 -163.11(13) 3_656
O3 C50 C51 C56 -37.4(3) .
O3 C50 C51 C52 146.44(18) .
C56 C51 C52 C53 -1.9(3) .
C50 C51 C52 C53 174.40(19) .
C51 C52 C53 C54 0.9(3) .
C52 C53 C54 C55 0.6(3) .
C53 C54 C55 C56 -1.1(4) .
C52 C51 C56 C55 1.3(3) .
C50 C51 C56 C55 -174.9(2) .
C54 C55 C56 C51 0.1(4) .
