#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:01:23 +0100 (vie 06 de nov de 2020) $
#$Revision: 258802 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/57/7705700.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_7705700
loop_
_publ_author_name
'Ferguson, John T.'
'Jiang, Qifeng'
'Marro, Eric A.'
'Siegler, Maxime A.'
'Klausen, Rebekka S.'
_publ_section_title
;
 Long-range coupling in cyclic silanes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14951
_journal_page_last               14961
_journal_paper_doi               10.1039/d0dt03163a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C97 H204 K4 O24 Si16'
_chemical_formula_sum            'C97 H204 K4 O24 Si16'
_chemical_formula_weight         2360.43
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.786(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3319(3)
_cell_length_b                   21.5603(5)
_cell_length_c                   23.7767(6)
_cell_measurement_reflns_used    29056
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.44
_cell_volume                     6734.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            101881
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.902
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       rod
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         15458
_refine_ls_number_restraints     3528
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+8.2069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1101
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12767
_reflns_number_total             15458
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03163a2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7705698--7705701.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705700
_shelx_shelxl_version_number     2018/3
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.727
_oxdiff_exptl_absorpt_empirical_full_max 1.480
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Si1 Si 0.55016(4) 0.40050(3) 0.31462(2) 0.02162(12) Uani 1 1 d . . . . .
Si2 Si 0.45284(4) 0.43296(3) 0.22791(2) 0.02020(12) Uani 1 1 d . . . . .
Si3 Si 0.29733(4) 0.38539(3) 0.23011(3) 0.02302(12) Uani 1 1 d . . . . .
Si4 Si 0.31736(4) 0.27765(3) 0.23481(3) 0.02468(13) Uani 1 1 d . . . . .
Si5 Si 0.45223(5) 0.24300(3) 0.30422(3) 0.03092(15) Uani 1 1 d . . . . .
Si6 Si 0.60017(4) 0.29851(3) 0.29787(3) 0.02361(13) Uani 1 1 d . . . . .
Si7 Si 0.41088(4) 0.53602(3) 0.24227(3) 0.02357(13) Uani 1 1 d . . . . .
Si8 Si 0.70925(4) 0.26723(3) 0.38065(3) 0.02880(14) Uani 1 1 d . . . . .
C1 C 0.49609(19) 0.41206(12) 0.38333(9) 0.0342(5) Uani 1 1 d . . . . .
H1A H 0.548977 0.403145 0.416283 0.051 Uiso 1 1 calc R U . . .
H1B H 0.438420 0.383921 0.383509 0.051 Uiso 1 1 calc R U . . .
H1C H 0.473133 0.455052 0.385422 0.051 Uiso 1 1 calc R U . . .
C2 C 0.66642(17) 0.45383(11) 0.32620(11) 0.0356(6) Uani 1 1 d . . . . .
H2A H 0.644038 0.497113 0.326454 0.053 Uiso 1 1 calc R U . . .
H2B H 0.705542 0.447752 0.295278 0.053 Uiso 1 1 calc R U . . .
H2C H 0.709263 0.443969 0.362820 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2222(2) 0.40787(14) 0.28811(13) 0.0479(7) Uani 1 1 d . . . . .
H3A H 0.201372 0.451400 0.283287 0.072 Uiso 1 1 calc R U . . .
H3B H 0.264861 0.402286 0.325615 0.072 Uiso 1 1 calc R U . . .
H3C H 0.161683 0.381523 0.285362 0.072 Uiso 1 1 calc R U . . .
C4 C 0.2033(2) 0.39898(12) 0.16137(12) 0.0446(7) Uani 1 1 d . . . . .
H4A H 0.139507 0.377243 0.163442 0.067 Uiso 1 1 calc R U . . .
H4B H 0.232149 0.383180 0.128903 0.067 Uiso 1 1 calc R U . . .
H4C H 0.189992 0.443519 0.156411 0.067 Uiso 1 1 calc R U . . .
C5 C 0.19231(19) 0.24201(13) 0.24685(12) 0.0448(7) Uani 1 1 d . . . . .
H5A H 0.137535 0.255211 0.216339 0.067 Uiso 1 1 calc R U . . .
H5B H 0.177060 0.255744 0.283769 0.067 Uiso 1 1 calc R U . . .
H5C H 0.197863 0.196685 0.246635 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3375(2) 0.25081(12) 0.16193(11) 0.0390(6) Uani 1 1 d . . . . .
H6A H 0.348709 0.205871 0.162586 0.059 Uiso 1 1 calc R U . . .
H6B H 0.397106 0.271815 0.151724 0.059 Uiso 1 1 calc R U . . .
H6C H 0.277237 0.260816 0.133678 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3966(2) 0.24208(17) 0.37299(12) 0.0577(9) Uani 1 1 d . . . . .
H7A H 0.342646 0.210755 0.370041 0.087 Uiso 1 1 calc R U . . .
H7B H 0.368129 0.282974 0.379053 0.087 Uiso 1 1 calc R U . . .
H7C H 0.450280 0.232035 0.405215 0.087 Uiso 1 1 calc R U . . .
C8 C 0.4742(2) 0.15790(12) 0.28878(17) 0.0620(10) Uani 1 1 d . . . . .
H8A H 0.410520 0.134841 0.287719 0.093 Uiso 1 1 calc R U . . .
H8B H 0.526364 0.140896 0.318829 0.093 Uiso 1 1 calc R U . . .
H8C H 0.496876 0.154158 0.251830 0.093 Uiso 1 1 calc R U . . .
C9 C 0.3902(2) 0.56131(12) 0.31554(11) 0.0416(6) Uani 1 1 d . . . . .
H9A H 0.364755 0.604031 0.313684 0.062 Uiso 1 1 calc R U . . .
H9B H 0.454758 0.559123 0.342230 0.062 Uiso 1 1 calc R U . . .
H9C H 0.340312 0.533872 0.328687 0.062 Uiso 1 1 calc R U . . .
C10 C 0.51233(19) 0.59129(11) 0.22554(12) 0.0408(6) Uani 1 1 d . . . . .
H10A H 0.490251 0.634135 0.229811 0.061 Uiso 1 1 calc R U . . .
H10B H 0.523133 0.584586 0.186239 0.061 Uiso 1 1 calc R U . . .
H10C H 0.576060 0.583735 0.251899 0.061 Uiso 1 1 calc R U . . .
C11 C 0.29169(18) 0.55989(11) 0.19204(11) 0.0335(5) Uani 1 1 d . . . . .
H11A H 0.232404 0.540079 0.203798 0.050 Uiso 1 1 calc R U . . .
H11B H 0.296766 0.546899 0.153123 0.050 Uiso 1 1 calc R U . . .
H11C H 0.284086 0.605060 0.193142 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7860(2) 0.19778(15) 0.36665(15) 0.0637(10) Uani 1 1 d . . . . .
H12A H 0.825381 0.207607 0.336568 0.096 Uiso 1 1 calc R U . . .
H12B H 0.740172 0.162965 0.354424 0.096 Uiso 1 1 calc R U . . .
H12C H 0.832441 0.186472 0.401643 0.096 Uiso 1 1 calc R U . . .
C13 C 0.6579(2) 0.2460(2) 0.44760(13) 0.0683(11) Uani 1 1 d . . . . .
H13A H 0.621081 0.206541 0.441676 0.102 Uiso 1 1 calc R U . . .
H13B H 0.611568 0.278553 0.456216 0.102 Uiso 1 1 calc R U . . .
H13C H 0.714548 0.241822 0.479557 0.102 Uiso 1 1 calc R U . . .
C14 C 0.8064(2) 0.32871(14) 0.40934(14) 0.0546(8) Uani 1 1 d . . . . .
H14A H 0.852988 0.312125 0.442241 0.082 Uiso 1 1 calc R U . . .
H14B H 0.771308 0.365187 0.421109 0.082 Uiso 1 1 calc R U . . .
H14C H 0.845125 0.340575 0.379478 0.082 Uiso 1 1 calc R U . . .
K1 K 0.14760(4) 0.13914(2) 0.66908(2) 0.02775(11) Uani 0.298(3) 1 d D U P A 1
O1 O 0.0303(12) 0.1975(5) 0.5781(7) 0.0253(19) Uani 0.298(3) 1 d D U P A 1
C15 C -0.0431(15) 0.1641(6) 0.5383(8) 0.0271(19) Uani 0.298(3) 1 d D U P A 1
H15A H -0.021988 0.164167 0.500356 0.032 Uiso 0.298(3) 1 calc R U P A 1
H15B H -0.109999 0.185031 0.534623 0.032 Uiso 0.298(3) 1 calc R U P A 1
C16 C -0.0526(13) 0.0992(6) 0.5575(9) 0.0257(19) Uani 0.298(3) 1 d D U P A 1
H16A H -0.074601 0.098852 0.595253 0.031 Uiso 0.298(3) 1 calc R U P A 1
H16B H -0.104367 0.076970 0.530036 0.031 Uiso 0.298(3) 1 calc R U P A 1
O2 O 0.0431(12) 0.0692(5) 0.5614(7) 0.0239(17) Uani 0.298(3) 1 d D U P A 1
C17 C 0.0382(12) 0.0079(7) 0.5834(9) 0.0264(19) Uani 0.298(3) 1 d D U P A 1
H17A H -0.007872 -0.017920 0.555887 0.032 Uiso 0.298(3) 1 calc R U P A 1
H17B H 0.011017 0.009229 0.619650 0.032 Uiso 0.298(3) 1 calc R U P A 1
C18 C 0.1420(11) -0.0195(6) 0.5935(6) 0.0292(19) Uani 0.298(3) 1 d D U P A 1
H18A H 0.139000 -0.062628 0.607442 0.035 Uiso 0.298(3) 1 calc R U P A 1
H18B H 0.169392 -0.020419 0.557373 0.035 Uiso 0.298(3) 1 calc R U P A 1
O3 O 0.2051(10) 0.0157(5) 0.6336(6) 0.0359(19) Uani 0.298(3) 1 d D U P A 1
C19 C 0.3003(7) -0.0064(4) 0.6547(5) 0.0404(17) Uani 0.298(3) 1 d D U P A 1
H19A H 0.326680 -0.028643 0.623831 0.048 Uiso 0.298(3) 1 calc R U P A 1
H19B H 0.295018 -0.036768 0.685295 0.048 Uiso 0.298(3) 1 calc R U P A 1
C20 C 0.3745(6) 0.0424(5) 0.6780(4) 0.0360(16) Uani 0.298(3) 1 d D U P A 1
H20A H 0.439060 0.023309 0.696780 0.043 Uiso 0.298(3) 1 calc R U P A 1
H20B H 0.389239 0.069635 0.646812 0.043 Uiso 0.298(3) 1 calc R U P A 1
O4 O 0.3310(10) 0.0769(5) 0.7175(7) 0.0476(19) Uani 0.298(3) 1 d D U P A 1
C21 C 0.4046(10) 0.1119(5) 0.7550(5) 0.0393(19) Uani 0.298(3) 1 d D U P A 1
H21A H 0.468671 0.087932 0.764075 0.047 Uiso 0.298(3) 1 calc R U P A 1
H21B H 0.379332 0.120221 0.791046 0.047 Uiso 0.298(3) 1 calc R U P A 1
C22 C 0.4236(7) 0.1705(5) 0.7275(5) 0.041(2) Uani 0.298(3) 1 d D U P A 1
H22A H 0.469834 0.195989 0.755321 0.049 Uiso 0.298(3) 1 calc R U P A 1
H22B H 0.459378 0.161397 0.695225 0.049 Uiso 0.298(3) 1 calc R U P A 1
O5 O 0.3384(10) 0.2049(5) 0.7075(8) 0.0332(19) Uani 0.298(3) 1 d D U P A 1
C23 C 0.3534(9) 0.2646(5) 0.6903(7) 0.0346(19) Uani 0.298(3) 1 d D U P A 1
H23A H 0.384545 0.264128 0.655379 0.041 Uiso 0.298(3) 1 calc R U P A 1
H23B H 0.400081 0.286753 0.720604 0.041 Uiso 0.298(3) 1 calc R U P A 1
C24 C 0.2524(8) 0.2972(6) 0.6787(6) 0.0347(17) Uani 0.298(3) 1 d D U P A 1
H24A H 0.215266 0.290230 0.710853 0.042 Uiso 0.298(3) 1 calc R U P A 1
H24B H 0.263200 0.342418 0.675331 0.042 Uiso 0.298(3) 1 calc R U P A 1
O6 O 0.1928(9) 0.2742(4) 0.6266(5) 0.0350(9) Uani 0.298(3) 1 d D U P A 1
C25 C 0.0890(10) 0.2941(7) 0.6190(8) 0.032(2) Uani 0.298(3) 1 d D U P A 1
H25A H 0.085602 0.339611 0.613430 0.038 Uiso 0.298(3) 1 calc R U P A 1
H25B H 0.059987 0.284107 0.653583 0.038 Uiso 0.298(3) 1 calc R U P A 1
C26 C 0.0281(17) 0.2624(7) 0.5680(9) 0.0291(19) Uani 0.298(3) 1 d D U P A 1
H26A H -0.043040 0.277527 0.561919 0.035 Uiso 0.298(3) 1 calc R U P A 1
H26B H 0.057447 0.271758 0.533439 0.035 Uiso 0.298(3) 1 calc R U P A 1
K1' K 0.14760(4) 0.13914(2) 0.66908(2) 0.02775(11) Uani 0.466(2) 1 d D U P B 2
O1' O 0.0228(10) 0.2068(4) 0.5836(7) 0.0251(15) Uani 0.466(2) 1 d D U P B 2
C15' C -0.0445(15) 0.1770(5) 0.5389(7) 0.0282(18) Uani 0.466(2) 1 d D U P B 2
H15C H -0.014699 0.176830 0.503503 0.034 Uiso 0.466(2) 1 calc R U P B 2
H15D H -0.110266 0.199450 0.531204 0.034 Uiso 0.466(2) 1 calc R U P B 2
C16' C -0.0609(10) 0.1117(5) 0.5574(9) 0.0264(16) Uani 0.466(2) 1 d D U P B 2
H16C H -0.080185 0.111643 0.595836 0.032 Uiso 0.466(2) 1 calc R U P B 2
H16D H -0.116260 0.091812 0.530401 0.032 Uiso 0.466(2) 1 calc R U P B 2
O2' O 0.0314(10) 0.0786(4) 0.5585(6) 0.0259(15) Uani 0.466(2) 1 d D U P B 2
C17' C 0.0277(9) 0.0163(5) 0.5779(8) 0.0264(16) Uani 0.466(2) 1 d D U P B 2
H17C H -0.023008 -0.007771 0.551300 0.032 Uiso 0.466(2) 1 calc R U P B 2
H17D H 0.007898 0.015383 0.616180 0.032 Uiso 0.466(2) 1 calc R U P B 2
C18' C 0.1322(8) -0.0110(5) 0.5803(5) 0.0288(17) Uani 0.466(2) 1 d D U P B 2
H18C H 0.131297 -0.055058 0.592104 0.035 Uiso 0.466(2) 1 calc R U P B 2
H18D H 0.151015 -0.009621 0.541827 0.035 Uiso 0.466(2) 1 calc R U P B 2
O3' O 0.2071(6) 0.0219(3) 0.6197(3) 0.0307(13) Uani 0.466(2) 1 d D U P B 2
C19' C 0.2292(5) -0.0100(2) 0.6729(2) 0.0401(12) Uani 0.466(2) 1 d D U P B 2
H19C H 0.235717 -0.055059 0.666577 0.048 Uiso 0.466(2) 1 calc R U P B 2
H19D H 0.174194 -0.003204 0.695470 0.048 Uiso 0.466(2) 1 calc R U P B 2
C20' C 0.3271(5) 0.0158(3) 0.7035(3) 0.0433(15) Uani 0.466(2) 1 d D U P B 2
H20C H 0.348403 -0.007588 0.739369 0.052 Uiso 0.466(2) 1 calc R U P B 2
H20D H 0.380319 0.010491 0.679522 0.052 Uiso 0.466(2) 1 calc R U P B 2
O4' O 0.3187(6) 0.0780(3) 0.7161(4) 0.0435(13) Uani 0.466(2) 1 d D U P B 2
C21' C 0.4085(7) 0.1128(4) 0.7367(4) 0.0391(16) Uani 0.466(2) 1 d D U P B 2
H21C H 0.453120 0.113560 0.707359 0.047 Uiso 0.466(2) 1 calc R U P B 2
H21D H 0.446447 0.092831 0.771395 0.047 Uiso 0.466(2) 1 calc R U P B 2
C22' C 0.3804(4) 0.1782(2) 0.7503(2) 0.0320(10) Uani 0.466(2) 1 d D U P B 2
H22C H 0.329317 0.177640 0.776100 0.038 Uiso 0.466(2) 1 calc R U P B 2
H22D H 0.441313 0.200772 0.769599 0.038 Uiso 0.466(2) 1 calc R U P B 2
O5' O 0.3400(8) 0.2076(3) 0.6988(6) 0.0343(16) Uani 0.466(2) 1 d D U P B 2
C23' C 0.3102(5) 0.2705(2) 0.7085(2) 0.0306(10) Uani 0.466(2) 1 d D U P B 2
H23C H 0.364538 0.291582 0.735321 0.037 Uiso 0.466(2) 1 calc R U P B 2
H23D H 0.247302 0.270578 0.725516 0.037 Uiso 0.466(2) 1 calc R U P B 2
C24' C 0.2919(4) 0.3040(2) 0.6522(2) 0.0340(11) Uani 0.466(2) 1 d D U P B 2
H24C H 0.272703 0.347514 0.658346 0.041 Uiso 0.466(2) 1 calc R U P B 2
H24D H 0.355637 0.304435 0.636071 0.041 Uiso 0.466(2) 1 calc R U P B 2
O6' O 0.2117(4) 0.2745(3) 0.6119(2) 0.0350(9) Uani 0.466(2) 1 d D U P B 2
C25' C 0.1148(6) 0.2978(5) 0.6189(5) 0.0305(16) Uani 0.466(2) 1 d D U P B 2
H25C H 0.114058 0.343609 0.616198 0.037 Uiso 0.466(2) 1 calc R U P B 2
H25D H 0.099791 0.285851 0.656772 0.037 Uiso 0.466(2) 1 calc R U P B 2
C26' C 0.0367(13) 0.2707(5) 0.5726(7) 0.0301(17) Uani 0.466(2) 1 d D U P B 2
H26C H -0.028683 0.292989 0.570929 0.036 Uiso 0.466(2) 1 calc R U P B 2
H26D H 0.059244 0.275533 0.535275 0.036 Uiso 0.466(2) 1 calc R U P B 2
K1C K 0.14760(4) 0.13914(2) 0.66908(2) 0.02775(11) Uani 0.236(3) 1 d D U P C 3
O1C O 0.030(2) 0.2088(7) 0.5846(13) 0.026(2) Uani 0.236(3) 1 d D U P C 3
C15C C -0.048(2) 0.1838(9) 0.5427(11) 0.026(2) Uani 0.236(3) 1 d D U P C 3
H15E H -0.028229 0.186432 0.504534 0.031 Uiso 0.236(3) 1 calc R U P C 3
H15F H -0.111989 0.207660 0.541813 0.031 Uiso 0.236(3) 1 calc R U P C 3
C16C C -0.0644(18) 0.1180(9) 0.5574(15) 0.026(2) Uani 0.236(3) 1 d D U P C 3
H16E H -0.085734 0.116010 0.595304 0.031 Uiso 0.236(3) 1 calc R U P C 3
H16F H -0.119780 0.100147 0.529009 0.031 Uiso 0.236(3) 1 calc R U P C 3
O2C O 0.0252(18) 0.0822(8) 0.5586(10) 0.025(2) Uani 0.236(3) 1 d D U P C 3
C17C C 0.0121(14) 0.0206(9) 0.5772(13) 0.026(2) Uani 0.236(3) 1 d D U P C 3
H17E H -0.040341 -0.000897 0.549535 0.031 Uiso 0.236(3) 1 calc R U P C 3
H17F H -0.010580 0.021170 0.614729 0.031 Uiso 0.236(3) 1 calc R U P C 3
C18C C 0.1112(13) -0.0126(9) 0.5819(10) 0.029(2) Uani 0.236(3) 1 d D U P C 3
H18E H 0.101189 -0.057137 0.589407 0.035 Uiso 0.236(3) 1 calc R U P C 3
H18F H 0.137055 -0.009101 0.545345 0.035 Uiso 0.236(3) 1 calc R U P C 3
O3C O 0.1836(9) 0.0129(5) 0.6267(8) 0.037(2) Uani 0.236(3) 1 d D U P C 3
C19C C 0.2785(9) -0.0206(6) 0.6382(5) 0.0379(18) Uani 0.236(3) 1 d D U P C 3
H19E H 0.313797 -0.018335 0.604860 0.045 Uiso 0.236(3) 1 calc R U P C 3
H19F H 0.265622 -0.064813 0.645856 0.045 Uiso 0.236(3) 1 calc R U P C 3
C20C C 0.3417(12) 0.0076(6) 0.6883(6) 0.044(2) Uani 0.236(3) 1 d D U P C 3
H20E H 0.312358 -0.002779 0.722704 0.053 Uiso 0.236(3) 1 calc R U P C 3
H20F H 0.410747 -0.010648 0.693156 0.053 Uiso 0.236(3) 1 calc R U P C 3
O4C O 0.3496(6) 0.0709(4) 0.6846(4) 0.0421(16) Uani 0.236(3) 1 d D U P C 3
C21C C 0.4160(12) 0.0967(6) 0.7301(7) 0.0396(19) Uani 0.236(3) 1 d D U P C 3
H21E H 0.479198 0.071768 0.738097 0.047 Uiso 0.236(3) 1 calc R U P C 3
H21F H 0.384079 0.096874 0.764746 0.047 Uiso 0.236(3) 1 calc R U P C 3
C22C C 0.4401(8) 0.1601(5) 0.7153(6) 0.0317(19) Uani 0.236(3) 1 d D U P C 3
H22E H 0.485125 0.179450 0.748010 0.038 Uiso 0.236(3) 1 calc R U P C 3
H22F H 0.476720 0.159440 0.682438 0.038 Uiso 0.236(3) 1 calc R U P C 3
O5C O 0.3498(10) 0.1954(5) 0.7013(11) 0.033(2) Uani 0.236(3) 1 d D U P C 3
C23C C 0.3677(10) 0.2552(6) 0.6857(9) 0.033(2) Uani 0.236(3) 1 d D U P C 3
H23E H 0.390532 0.255123 0.648202 0.040 Uiso 0.236(3) 1 calc R U P C 3
H23F H 0.422405 0.273733 0.714094 0.040 Uiso 0.236(3) 1 calc R U P C 3
C24C C 0.2732(10) 0.2933(7) 0.6821(9) 0.0345(19) Uani 0.236(3) 1 d D U P C 3
H24E H 0.242823 0.287060 0.716851 0.041 Uiso 0.236(3) 1 calc R U P C 3
H24F H 0.290047 0.337795 0.679473 0.041 Uiso 0.236(3) 1 calc R U P C 3
O6C O 0.2013(11) 0.2752(5) 0.6324(6) 0.0350(9) Uani 0.236(3) 1 d D U P C 3
C25C C 0.1010(13) 0.2993(8) 0.6328(7) 0.030(2) Uani 0.236(3) 1 d D U P C 3
H25E H 0.102007 0.345194 0.632191 0.037 Uiso 0.236(3) 1 calc R U P C 3
H25F H 0.075840 0.285648 0.667689 0.037 Uiso 0.236(3) 1 calc R U P C 3
C26C C 0.0334(18) 0.2750(8) 0.5809(9) 0.028(2) Uani 0.236(3) 1 d D U P C 3
H26E H -0.035895 0.292466 0.578475 0.034 Uiso 0.236(3) 1 calc R U P C 3
H26F H 0.060259 0.287433 0.546234 0.034 Uiso 0.236(3) 1 calc R U P C 3
K2 K 0.2780(5) 0.2800(3) 0.5077(3) 0.0293(3) Uani 0.243(3) 1 d D U P A 1
O7 O 0.1371(17) 0.3119(6) 0.4186(9) 0.037(2) Uani 0.243(3) 1 d D U P A 1
C27 C 0.0975(17) 0.3730(7) 0.4202(11) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H27A H 0.040207 0.372736 0.441770 0.047 Uiso 0.243(3) 1 calc R U P A 1
H27B H 0.070893 0.386966 0.380778 0.047 Uiso 0.243(3) 1 calc R U P A 1
C28 C 0.1762(14) 0.4166(6) 0.4472(7) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H28A H 0.237077 0.413931 0.428551 0.047 Uiso 0.243(3) 1 calc R U P A 1
H28B H 0.150071 0.459661 0.443376 0.047 Uiso 0.243(3) 1 calc R U P A 1
O8 O 0.2021(10) 0.4003(5) 0.5061(7) 0.0388(19) Uani 0.243(3) 1 d D U P A 1
C29 C 0.2717(3) 0.44390(16) 0.53366(18) 0.0461(8) Uani 0.243(3) 1 d D U P A 1
H29A H 0.266955 0.443608 0.574756 0.055 Uiso 0.243(3) 1 calc R U P A 1
H29B H 0.249943 0.485494 0.518686 0.055 Uiso 0.243(3) 1 calc R U P A 1
C30 C 0.3807(3) 0.43558(16) 0.52838(16) 0.0435(8) Uani 0.243(3) 1 d D U P A 1
H30A H 0.389141 0.433421 0.487861 0.052 Uiso 0.243(3) 1 calc R U P A 1
H30B H 0.423094 0.469774 0.547352 0.052 Uiso 0.243(3) 1 calc R U P A 1
O9 O 0.4063(9) 0.3778(4) 0.5568(7) 0.035(2) Uani 0.243(3) 1 d D U P A 1
C31 C 0.4962(9) 0.3659(6) 0.5408(11) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H31A H 0.543455 0.400896 0.552099 0.046 Uiso 0.243(3) 1 calc R U P A 1
H31B H 0.486558 0.361816 0.498706 0.046 Uiso 0.243(3) 1 calc R U P A 1
C32 C 0.5400(12) 0.3089(7) 0.5673(11) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H32A H 0.602232 0.298252 0.551774 0.047 Uiso 0.243(3) 1 calc R U P A 1
H32B H 0.559571 0.315260 0.608933 0.047 Uiso 0.243(3) 1 calc R U P A 1
O10 O 0.4681(10) 0.2583(5) 0.5567(10) 0.035(2) Uani 0.243(3) 1 d D U P A 1
C33 C 0.5025(11) 0.1993(6) 0.5763(9) 0.037(2) Uani 0.243(3) 1 d D U P A 1
H33A H 0.540278 0.202373 0.615816 0.044 Uiso 0.243(3) 1 calc R U P A 1
H33B H 0.549273 0.182511 0.551846 0.044 Uiso 0.243(3) 1 calc R U P A 1
C34 C 0.4134(9) 0.1567(5) 0.5748(7) 0.0375(19) Uani 0.243(3) 1 d D U P A 1
H34A H 0.438323 0.113791 0.582721 0.045 Uiso 0.243(3) 1 calc R U P A 1
H34B H 0.374693 0.168860 0.605029 0.045 Uiso 0.243(3) 1 calc R U P A 1
O11 O 0.3479(9) 0.1583(4) 0.5211(7) 0.0335(17) Uani 0.243(3) 1 d D U P A 1
C35 C 0.2603(13) 0.1202(5) 0.5185(9) 0.040(2) Uani 0.243(3) 1 d D U P A 1
H35A H 0.220095 0.133214 0.547841 0.048 Uiso 0.243(3) 1 calc R U P A 1
H35B H 0.280645 0.076344 0.525526 0.048 Uiso 0.243(3) 1 calc R U P A 1
C36 C 0.1989(15) 0.1272(7) 0.4605(9) 0.039(2) Uani 0.243(3) 1 d D U P A 1
H36A H 0.242468 0.120684 0.431217 0.047 Uiso 0.243(3) 1 calc R U P A 1
H36B H 0.143604 0.096070 0.454619 0.047 Uiso 0.243(3) 1 calc R U P A 1
O12 O 0.1566(14) 0.1888(5) 0.4555(9) 0.038(2) Uani 0.243(3) 1 d D U P A 1
C37 C 0.1054(16) 0.2036(6) 0.4003(8) 0.038(2) Uani 0.243(3) 1 d D U P A 1
H37A H 0.051204 0.172650 0.388187 0.045 Uiso 0.243(3) 1 calc R U P A 1
H37B H 0.154002 0.201726 0.373128 0.045 Uiso 0.243(3) 1 calc R U P A 1
C38 C 0.0601(17) 0.2660(7) 0.3988(12) 0.037(2) Uani 0.243(3) 1 d D U P A 1
H38A H 0.027407 0.275957 0.359247 0.044 Uiso 0.243(3) 1 calc R U P A 1
H38B H 0.007039 0.266873 0.423254 0.044 Uiso 0.243(3) 1 calc R U P A 1
K2' K 0.2804(4) 0.2793(2) 0.5021(2) 0.0293(3) Uani 0.248(3) 1 d D U P B 2
O7' O 0.1416(14) 0.3164(5) 0.4141(8) 0.0368(19) Uani 0.248(3) 1 d D U P B 2
C27' C 0.1055(15) 0.3784(6) 0.4137(9) 0.039(2) Uani 0.248(3) 1 d D U P B 2
H27C H 0.047420 0.381042 0.434556 0.047 Uiso 0.248(3) 1 calc R U P B 2
H27D H 0.082134 0.392300 0.373908 0.047 Uiso 0.248(3) 1 calc R U P B 2
C28' C 0.1897(16) 0.4180(6) 0.4414(8) 0.039(2) Uani 0.248(3) 1 d D U P B 2
H28C H 0.170675 0.462299 0.435997 0.047 Uiso 0.248(3) 1 calc R U P B 2
H28D H 0.251208 0.410564 0.424178 0.047 Uiso 0.248(3) 1 calc R U P B 2
O8' O 0.2101(11) 0.4032(5) 0.5014(8) 0.042(2) Uani 0.248(3) 1 d D U P B 2
C29' C 0.2993(9) 0.4447(4) 0.5111(5) 0.0461(8) Uani 0.248(3) 1 d D U P B 2
H29C H 0.346377 0.436118 0.484063 0.055 Uiso 0.248(3) 1 calc R U P B 2
H29D H 0.278830 0.488910 0.508144 0.055 Uiso 0.248(3) 1 calc R U P B 2
C30' C 0.3437(8) 0.4286(4) 0.5683(4) 0.0403(16) Uani 0.248(3) 1 d D U P B 2
H30C H 0.394442 0.460686 0.583169 0.048 Uiso 0.248(3) 1 calc R U P B 2
H30D H 0.289719 0.429429 0.592171 0.048 Uiso 0.248(3) 1 calc R U P B 2
O9' O 0.3925(6) 0.3689(3) 0.5744(4) 0.0358(17) Uani 0.248(3) 1 d D U P B 2
C31' C 0.4863(9) 0.3611(6) 0.5555(6) 0.037(2) Uani 0.248(3) 1 d D U P B 2
H31C H 0.533402 0.394954 0.570733 0.044 Uiso 0.248(3) 1 calc R U P B 2
H31D H 0.475739 0.363128 0.513269 0.044 Uiso 0.248(3) 1 calc R U P B 2
C32' C 0.5327(13) 0.2989(6) 0.5755(15) 0.037(2) Uani 0.248(3) 1 d D U P B 2
H32C H 0.593776 0.291259 0.557917 0.045 Uiso 0.248(3) 1 calc R U P B 2
H32D H 0.554081 0.299585 0.617446 0.045 Uiso 0.248(3) 1 calc R U P B 2
O10' O 0.4600(9) 0.2500(5) 0.5599(9) 0.036(2) Uani 0.248(3) 1 d D U P B 2
C33' C 0.4862(10) 0.1866(6) 0.5736(9) 0.040(2) Uani 0.248(3) 1 d D U P B 2
H33C H 0.529599 0.183976 0.611730 0.048 Uiso 0.248(3) 1 calc R U P B 2
H33D H 0.524406 0.168987 0.545118 0.048 Uiso 0.248(3) 1 calc R U P B 2
C34' C 0.3884(10) 0.1509(5) 0.5733(6) 0.0381(19) Uani 0.248(3) 1 d D U P B 2
H34C H 0.403605 0.106980 0.583421 0.046 Uiso 0.248(3) 1 calc R U P B 2
H34D H 0.349811 0.168832 0.601477 0.046 Uiso 0.248(3) 1 calc R U P B 2
O11' O 0.3305(9) 0.1552(4) 0.5173(7) 0.0354(17) Uani 0.248(3) 1 d D U P B 2
C35' C 0.2381(10) 0.1210(5) 0.5110(7) 0.0390(19) Uani 0.248(3) 1 d D U P B 2
H35C H 0.199223 0.133212 0.541179 0.047 Uiso 0.248(3) 1 calc R U P B 2
H35D H 0.253395 0.076150 0.515142 0.047 Uiso 0.248(3) 1 calc R U P B 2
C36' C 0.1764(12) 0.1329(6) 0.4545(7) 0.039(2) Uani 0.248(3) 1 d D U P B 2
H36C H 0.217618 0.124469 0.424426 0.047 Uiso 0.248(3) 1 calc R U P B 2
H36D H 0.116981 0.104687 0.448456 0.047 Uiso 0.248(3) 1 calc R U P B 2
O12' O 0.1424(10) 0.1954(4) 0.4504(6) 0.0348(18) Uani 0.248(3) 1 d D U P B 2
C37' C 0.1025(14) 0.2111(6) 0.3926(7) 0.038(2) Uani 0.248(3) 1 d D U P B 2
H37C H 0.048555 0.181349 0.376598 0.046 Uiso 0.248(3) 1 calc R U P B 2
H37D H 0.157147 0.209458 0.369177 0.046 Uiso 0.248(3) 1 calc R U P B 2
C38' C 0.0601(13) 0.2747(6) 0.3922(9) 0.038(2) Uani 0.248(3) 1 d D U P B 2
H38C H 0.029550 0.286745 0.352839 0.045 Uiso 0.248(3) 1 calc R U P B 2
H38D H 0.006446 0.276455 0.416304 0.045 Uiso 0.248(3) 1 calc R U P B 2
K2C K 0.27325(17) 0.27620(10) 0.52557(8) 0.0293(3) Uani 0.509(3) 1 d D U P C 3
O7C O 0.1438(7) 0.2990(3) 0.4222(4) 0.0360(12) Uani 0.509(3) 1 d D U P C 3
C27C C 0.1016(8) 0.3586(4) 0.4152(5) 0.0376(15) Uani 0.509(3) 1 d D U P C 3
H27E H 0.045054 0.362396 0.437148 0.045 Uiso 0.509(3) 1 calc R U P C 3
H27F H 0.074096 0.366075 0.374455 0.045 Uiso 0.509(3) 1 calc R U P C 3
C28C C 0.1817(10) 0.4053(4) 0.4359(4) 0.0426(16) Uani 0.509(3) 1 d D U P C 3
H28E H 0.240456 0.399656 0.415885 0.051 Uiso 0.509(3) 1 calc R U P C 3
H28F H 0.154479 0.447653 0.427833 0.051 Uiso 0.509(3) 1 calc R U P C 3
O8C O 0.2136(7) 0.3974(3) 0.4959(4) 0.0461(16) Uani 0.509(3) 1 d D U P C 3
C29C C 0.2717(3) 0.44390(16) 0.53366(18) 0.0461(8) Uani 0.509(3) 1 d D U P C 3
H29E H 0.262279 0.437422 0.573647 0.055 Uiso 0.509(3) 1 calc R U P C 3
H29F H 0.248543 0.486277 0.521801 0.055 Uiso 0.509(3) 1 calc R U P C 3
C30C C 0.3807(3) 0.43558(16) 0.52838(16) 0.0435(8) Uani 0.509(3) 1 d D U P C 3
H30E H 0.388446 0.440075 0.487909 0.052 Uiso 0.509(3) 1 calc R U P C 3
H30F H 0.422250 0.468074 0.550720 0.052 Uiso 0.509(3) 1 calc R U P C 3
O9C O 0.4163(5) 0.3754(2) 0.5488(3) 0.0348(12) Uani 0.509(3) 1 d D U P C 3
C31C C 0.5162(5) 0.3602(4) 0.5441(5) 0.0383(14) Uani 0.509(3) 1 d D U P C 3
H31E H 0.562606 0.393929 0.560408 0.046 Uiso 0.509(3) 1 calc R U P C 3
H31F H 0.521937 0.355448 0.503349 0.046 Uiso 0.509(3) 1 calc R U P C 3
C32C C 0.5453(9) 0.3021(4) 0.5747(8) 0.0415(17) Uani 0.509(3) 1 d D U P C 3
H32E H 0.617365 0.291735 0.573730 0.050 Uiso 0.509(3) 1 calc R U P C 3
H32F H 0.535473 0.304987 0.614924 0.050 Uiso 0.509(3) 1 calc R U P C 3
O10C O 0.4783(5) 0.2565(3) 0.5442(3) 0.0359(14) Uani 0.509(3) 1 d D U P C 3
C33C C 0.5159(5) 0.1969(3) 0.5607(3) 0.0375(15) Uani 0.509(3) 1 d D U P C 3
H33E H 0.524172 0.192428 0.602636 0.045 Uiso 0.509(3) 1 calc R U P C 3
H33F H 0.583174 0.190747 0.549141 0.045 Uiso 0.509(3) 1 calc R U P C 3
C34C C 0.4429(4) 0.1505(2) 0.5325(2) 0.0380(10) Uani 0.509(3) 1 d D U P C 3
H34E H 0.434484 0.155327 0.490594 0.046 Uiso 0.509(3) 1 calc R U P C 3
H34F H 0.469162 0.108195 0.542443 0.046 Uiso 0.509(3) 1 calc R U P C 3
O11C O 0.3459(3) 0.15848(18) 0.5509(2) 0.0378(9) Uani 0.509(3) 1 d D U P C 3
C35C C 0.2725(6) 0.1143(3) 0.5311(3) 0.0401(14) Uani 0.509(3) 1 d D U P C 3
H35E H 0.218192 0.116242 0.554720 0.048 Uiso 0.509(3) 1 calc R U P C 3
H35F H 0.303944 0.072666 0.536273 0.048 Uiso 0.509(3) 1 calc R U P C 3
C36C C 0.2247(6) 0.1218(3) 0.4696(4) 0.0405(14) Uani 0.509(3) 1 d D U P C 3
H36E H 0.278028 0.120894 0.445197 0.049 Uiso 0.509(3) 1 calc R U P C 3
H36F H 0.176792 0.087234 0.457820 0.049 Uiso 0.509(3) 1 calc R U P C 3
O12C O 0.1715(6) 0.1798(3) 0.4627(3) 0.0372(12) Uani 0.509(3) 1 d D U P C 3
C37C C 0.1276(6) 0.1907(3) 0.4050(4) 0.0394(15) Uani 0.509(3) 1 d D U P C 3
H37E H 0.079360 0.157004 0.391035 0.047 Uiso 0.509(3) 1 calc R U P C 3
H37F H 0.181440 0.191670 0.381020 0.047 Uiso 0.509(3) 1 calc R U P C 3
C38C C 0.0739(6) 0.2506(3) 0.4015(4) 0.0357(14) Uani 0.509(3) 1 d D U P C 3
H38E H 0.042897 0.259122 0.361355 0.043 Uiso 0.509(3) 1 calc R U P C 3
H38F H 0.018652 0.248959 0.424513 0.043 Uiso 0.509(3) 1 calc R U P C 3
C1S C 0.4428(3) 0.06710(19) 0.05077(18) 0.0467(9) Uani 0.826(4) 1 d D U P D 1
H1S H 0.429322 0.078287 0.011568 0.056 Uiso 0.826(4) 1 calc R U P D 1
C2S C 0.5301(3) 0.03604(19) 0.07211(17) 0.0571(10) Uani 0.826(4) 1 d D U P D 1
H2S H 0.576533 0.025587 0.047402 0.069 Uiso 0.826(4) 1 calc R U P D 1
C3S C 0.5521(3) 0.0197(2) 0.12847(19) 0.0578(11) Uani 0.826(4) 1 d D U P D 1
H3S H 0.612515 -0.002581 0.142807 0.069 Uiso 0.826(4) 1 calc R U P D 1
C4S C 0.4847(3) 0.03617(17) 0.16421(17) 0.0551(9) Uani 0.826(4) 1 d D U P D 1
H4S H 0.499875 0.026774 0.203782 0.066 Uiso 0.826(4) 1 calc R U P D 1
C5S C 0.3961(6) 0.0660(6) 0.1423(2) 0.0435(9) Uani 0.826(4) 1 d D U P D 1
H5S H 0.348863 0.075716 0.166781 0.052 Uiso 0.826(4) 1 calc R U P D 1
C6S C 0.3741(2) 0.08231(13) 0.08554(13) 0.0387(7) Uani 0.826(4) 1 d D U P D 1
C7S C 0.2772(3) 0.11416(17) 0.06220(17) 0.0492(9) Uani 0.826(4) 1 d D U P D 1
H7S1 H 0.292055 0.155272 0.048055 0.074 Uiso 0.826(4) 1 calc R U P D 1
H7S2 H 0.235915 0.118633 0.092345 0.074 Uiso 0.826(4) 1 calc R U P D 1
H7S3 H 0.239753 0.089617 0.030796 0.074 Uiso 0.826(4) 1 calc R U P D 1
C1S' C 0.4829(15) 0.0550(10) 0.0608(7) 0.043(2) Uani 0.174(4) 1 d D U P D 2
H1S' H 0.541900 0.042045 0.046572 0.052 Uiso 0.174(4) 1 calc R U P D 2
C2S' C 0.4053(11) 0.0817(8) 0.0219(7) 0.045(3) Uani 0.174(4) 1 d D U P D 2
H2S' H 0.412334 0.087476 -0.016820 0.054 Uiso 0.174(4) 1 calc R U P D 2
C3S' C 0.3177(11) 0.0996(7) 0.0412(6) 0.041(2) Uani 0.174(4) 1 d D U P D 2
H3S' H 0.262175 0.117568 0.016108 0.049 Uiso 0.174(4) 1 calc R U P D 2
C4S' C 0.3139(12) 0.0905(7) 0.0978(6) 0.044(2) Uani 0.174(4) 1 d D U P D 2
H4S' H 0.252566 0.099984 0.111290 0.053 Uiso 0.174(4) 1 calc R U P D 2
C5S' C 0.395(3) 0.068(3) 0.1358(10) 0.047(3) Uani 0.174(4) 1 d D U P D 2
H5S' H 0.391957 0.068349 0.175476 0.057 Uiso 0.174(4) 1 calc R U P D 2
C6S' C 0.4824(11) 0.0456(8) 0.1170(6) 0.049(2) Uani 0.174(4) 1 d D U P D 2
C7S' C 0.5768(13) 0.0237(9) 0.1564(8) 0.050(4) Uani 0.174(4) 1 d D U P D 2
H7S4 H 0.577648 -0.021777 0.157527 0.076 Uiso 0.174(4) 1 calc R U P D 2
H7S5 H 0.576601 0.039883 0.194894 0.076 Uiso 0.174(4) 1 calc R U P D 2
H7S6 H 0.637444 0.038672 0.142394 0.076 Uiso 0.174(4) 1 calc R U P D 2
C8S C 0.3772(4) -0.0248(2) 0.4760(2) 0.0579(16) Uani 0.5 1 d D U P E -1
H8S H 0.321285 -0.015885 0.446613 0.069 Uiso 0.5 1 calc R U P E -1
C9S C 0.3644(4) -0.0573(2) 0.5227(2) 0.0567(15) Uani 0.5 1 d D U P E -1
H9S H 0.297647 -0.071540 0.524734 0.068 Uiso 0.5 1 calc R U P E -1
C10S C 0.4373(4) -0.0710(3) 0.5658(3) 0.0658(17) Uani 0.5 1 d D U P E -1
H10S H 0.421636 -0.093978 0.597300 0.079 Uiso 0.5 1 calc R U P E -1
C11S C 0.5333(5) -0.0528(3) 0.5655(3) 0.078(2) Uani 0.5 1 d D U P E -1
H11S H 0.587968 -0.062396 0.595358 0.094 Uiso 0.5 1 calc R U P E -1
C12S C 0.5456(5) -0.0190(3) 0.5183(3) 0.0729(15) Uani 0.5 1 d D U P E -1
H12S H 0.611870 -0.003428 0.517166 0.088 Uiso 0.5 1 calc R U P E -1
C13S C 0.4712(4) -0.0054(3) 0.4724(3) 0.0729(15) Uani 0.5 1 d D U P E -1
C14S C 0.4875(7) 0.0306(4) 0.4232(3) 0.100(4) Uani 0.5 1 d D U P E -1
H14D H 0.440101 0.016753 0.389440 0.150 Uiso 0.5 1 calc R U P E -1
H14E H 0.557598 0.024800 0.416822 0.150 Uiso 0.5 1 calc R U P E -1
H14F H 0.475771 0.074650 0.430062 0.150 Uiso 0.5 1 calc R U P E -1
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'
Si Si 0.0817 0.0704 '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
_geom_angle_publ_flag
C1 Si1 C2 102.29(12) . . ?
C1 Si1 Si2 118.64(8) . . ?
C2 Si1 Si2 105.11(8) . . ?
C1 Si1 Si6 115.20(8) . . ?
C2 Si1 Si6 109.91(8) . . ?
Si2 Si1 Si6 105.09(3) . . ?
Si3 Si2 Si7 100.40(3) . . ?
Si3 Si2 Si1 102.17(3) . . ?
Si7 Si2 Si1 105.43(3) . . ?
Si3 Si2 K1 122.45(3) . 4_665 ?
Si7 Si2 K1 133.79(3) . 4_665 ?
Si1 Si2 K1 83.24(2) . 4_665 ?
C3 Si3 C4 103.44(14) . . ?
C3 Si3 Si2 119.11(9) . . ?
C4 Si3 Si2 111.86(9) . . ?
C3 Si3 Si4 106.78(10) . . ?
C4 Si3 Si4 104.30(8) . . ?
Si2 Si3 Si4 110.17(3) . . ?
C6 Si4 C5 106.22(13) . . ?
C6 Si4 Si3 107.05(8) . . ?
C5 Si4 Si3 108.23(9) . . ?
C6 Si4 Si5 109.64(9) . . ?
C5 Si4 Si5 110.62(8) . . ?
Si3 Si4 Si5 114.68(3) . . ?
C8 Si5 C7 104.50(16) . . ?
C8 Si5 Si6 108.83(10) . . ?
C7 Si5 Si6 121.13(9) . . ?
C8 Si5 Si4 107.20(10) . . ?
C7 Si5 Si4 104.06(9) . . ?
Si6 Si5 Si4 110.26(3) . . ?
Si5 Si6 Si8 102.07(3) . . ?
Si5 Si6 Si1 101.63(3) . . ?
Si8 Si6 Si1 106.31(3) . . ?
Si5 Si6 K1 122.28(3) . 4_665 ?
Si8 Si6 K1 131.93(3) . 4_665 ?
Si1 Si6 K1 83.54(2) . 4_665 ?
C9 Si7 C11 105.38(12) . . ?
C9 Si7 C10 103.50(13) . . ?
C11 Si7 C10 104.45(11) . . ?
C9 Si7 Si2 119.10(8) . . ?
C11 Si7 Si2 111.34(8) . . ?
C10 Si7 Si2 111.79(9) . . ?
C12 Si8 C13 104.01(18) . . ?
C12 Si8 C14 105.20(15) . . ?
C13 Si8 C14 100.90(16) . . ?
C12 Si8 Si6 111.15(10) . . ?
C13 Si8 Si6 121.03(9) . . ?
C14 Si8 Si6 112.95(9) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C3 H3A 109.5 . . ?
Si3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si5 C7 H7A 109.5 . . ?
Si5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si5 C8 H8A 109.5 . . ?
Si5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si7 C9 H9A 109.5 . . ?
Si7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si7 C10 H10A 109.5 . . ?
Si7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si7 C11 H11A 109.5 . . ?
Si7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si8 C12 H12A 109.5 . . ?
Si8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si8 C13 H13A 109.5 . . ?
Si8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si8 C14 H14A 109.5 . . ?
Si8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 K1 O4 150.0(6) . . ?
O1 K1 O5 111.9(4) . . ?
O4 K1 O5 57.4(3) . . ?
O1 K1 O3 109.3(4) . . ?
O4 K1 O3 56.1(3) . . ?
O5 K1 O3 105.9(4) . . ?
O1 K1 O2 57.0(3) . . ?
O4 K1 O2 109.9(3) . . ?
O5 K1 O2 137.9(6) . . ?
O3 K1 O2 54.7(3) . . ?
O1 K1 O6 56.1(3) . . ?
O4 K1 O6 111.3(4) . . ?
O5 K1 O6 56.7(3) . . ?
O3 K1 O6 131.9(4) . . ?
O2 K1 O6 105.5(3) . . ?
O1 K1 Si6 110.5(4) . 4_566 ?
O4 K1 Si6 95.6(3) . 4_566 ?
O5 K1 Si6 79.5(4) . 4_566 ?
O3 K1 Si6 134.0(3) . 4_566 ?
O2 K1 Si6 142.1(4) . 4_566 ?
O6 K1 Si6 89.9(2) . 4_566 ?
O1 K1 Si2 99.0(4) . 4_566 ?
O4 K1 Si2 105.8(4) . 4_566 ?
O5 K1 Si2 138.9(4) . 4_566 ?
O3 K1 Si2 87.7(4) . 4_566 ?
O2 K1 Si2 81.6(4) . 4_566 ?
O6 K1 Si2 136.5(2) . 4_566 ?
Si6 K1 Si2 64.274(16) 4_566 4_566 ?
O1 K1 C16 42.7(3) . . ?
O4 K1 C16 132.4(3) . . ?
O5 K1 C16 149.3(5) . . ?
O3 K1 C16 76.4(3) . . ?
O2 K1 C16 23.5(2) . . ?
O6 K1 C16 98.3(3) . . ?
Si6 K1 C16 121.6(3) 4_566 . ?
Si2 K1 C16 71.1(4) 4_566 . ?
C26 O1 C15 113.1(9) . . ?
C26 O1 K1 125.2(8) . . ?
C15 O1 K1 121.5(8) . . ?
O1 C15 C16 110.8(11) . . ?
O1 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O2 C16 C15 109.0(12) . . ?
O2 C16 K1 60.5(7) . . ?
C15 C16 K1 84.7(7) . . ?
O2 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
K1 C16 H16A 67.9 . . ?
O2 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
K1 C16 H16B 165.1 . . ?
H16A C16 H16B 108.3 . . ?
C16 O2 C17 110.4(12) . . ?
C16 O2 K1 96.0(9) . . ?
C17 O2 K1 100.9(9) . . ?
O2 C17 C18 109.2(11) . . ?
O2 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O2 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
O3 C18 C17 109.5(10) . . ?
O3 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
O3 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C19 O3 C18 118.6(9) . . ?
C19 O3 K1 118.8(6) . . ?
C18 O3 K1 122.4(7) . . ?
O3 C19 C20 114.0(8) . . ?
O3 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
O3 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
O4 C20 C19 107.5(9) . . ?
O4 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O4 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C20 O4 C21 112.4(12) . . ?
C20 O4 K1 113.8(8) . . ?
C21 O4 K1 117.1(7) . . ?
O4 C21 C22 109.3(10) . . ?
O4 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O4 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O5 C22 C21 115.2(10) . . ?
O5 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
O5 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 O5 C23 117.0(11) . . ?
C22 O5 K1 118.2(6) . . ?
C23 O5 K1 121.7(7) . . ?
O5 C23 C24 108.7(10) . . ?
O5 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
O5 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O6 C24 C23 110.0(10) . . ?
O6 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O6 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C25 O6 C24 112.6(10) . . ?
C25 O6 K1 94.8(8) . . ?
C24 O6 K1 98.6(7) . . ?
C25 O6 K2 110.8(10) . . ?
C24 O6 K2 121.1(9) . . ?
K1 O6 K2 115.4(3) . . ?
O6 C25 C26 110.1(13) . . ?
O6 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
O6 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.2 . . ?
O1 C26 C25 108.7(11) . . ?
O1 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
O1 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.3 . . ?
O4' K1' O1' 155.1(5) . . ?
O4' K1' O5' 60.4(2) . . ?
O1' K1' O5' 107.4(3) . . ?
O4' K1' O3' 58.84(19) . . ?
O1' K1' O3' 108.9(3) . . ?
O5' K1' O3' 104.1(3) . . ?
O4' K1' O2' 114.2(2) . . ?
O1' K1' O2' 57.0(3) . . ?
O5' K1' O2' 134.8(5) . . ?
O3' K1' O2' 55.4(2) . . ?
O4' K1' C19' 44.18(17) . . ?
O1' K1' C19' 131.3(3) . . ?
O5' K1' C19' 101.9(2) . . ?
O3' K1' C19' 24.76(15) . . ?
O2' K1' C19' 74.69(18) . . ?
O4' K1' O6' 109.4(2) . . ?
O1' K1' O6' 54.6(3) . . ?
O5' K1' O6' 52.75(18) . . ?
O3' K1' O6' 118.33(17) . . ?
O2' K1' O6' 98.4(3) . . ?
C19' K1' O6' 136.51(14) . . ?
O4' K1' C22' 43.68(16) . . ?
O1' K1' C22' 129.9(2) . . ?
O5' K1' C22' 23.5(2) . . ?
O3' K1' C22' 98.85(17) . . ?
O2' K1' C22' 147.6(3) . . ?
C19' K1' C22' 87.86(13) . . ?
O6' K1' C22' 75.63(13) . . ?
Si6 K1' Si2 64.274(16) 4_566 4_566 ?
C26' O1' C15' 112.6(9) . . ?
C26' O1' K1' 123.9(6) . . ?
C15' O1' K1' 121.9(6) . . ?
O1' C15' C16' 107.9(10) . . ?
O1' C15' H15C 110.1 . . ?
C16' C15' H15C 110.1 . . ?
O1' C15' H15D 110.1 . . ?
C16' C15' H15D 110.1 . . ?
H15C C15' H15D 108.4 . . ?
O2' C16' C15' 107.9(11) . . ?
O2' C16' H16C 110.1 . . ?
C15' C16' H16C 110.1 . . ?
O2' C16' H16D 110.1 . . ?
C15' C16' H16D 110.1 . . ?
H16C C16' H16D 108.4 . . ?
C16' O2' C17' 113.6(11) . . ?
C16' O2' K1' 96.4(8) . . ?
C17' O2' K1' 99.4(7) . . ?
O2' C17' C18' 107.4(9) . . ?
O2' C17' H17C 110.2 . . ?
C18' C17' H17C 110.2 . . ?
O2' C17' H17D 110.2 . . ?
C18' C17' H17D 110.2 . . ?
H17C C17' H17D 108.5 . . ?
O3' C18' C17' 111.6(8) . . ?
O3' C18' H18C 109.3 . . ?
C17' C18' H18C 109.3 . . ?
O3' C18' H18D 109.3 . . ?
C17' C18' H18D 109.3 . . ?
H18C C18' H18D 108.0 . . ?
C19' O3' C18' 110.8(7) . . ?
C19' O3' K1' 95.1(4) . . ?
C18' O3' K1' 118.6(5) . . ?
O3' C19' C20' 106.6(5) . . ?
O3' C19' K1' 60.1(3) . . ?
C20' C19' K1' 84.8(3) . . ?
O3' C19' H19C 110.4 . . ?
C20' C19' H19C 110.4 . . ?
K1' C19' H19C 164.4 . . ?
O3' C19' H19D 110.4 . . ?
C20' C19' H19D 110.4 . . ?
K1' C19' H19D 67.1 . . ?
H19C C19' H19D 108.6 . . ?
O4' C20' C19' 111.8(5) . . ?
O4' C20' H20C 109.3 . . ?
C19' C20' H20C 109.3 . . ?
O4' C20' H20D 109.3 . . ?
C19' C20' H20D 109.3 . . ?
H20C C20' H20D 107.9 . . ?
C20' O4' C21' 119.3(6) . . ?
C20' O4' K1' 118.4(4) . . ?
C21' O4' K1' 119.0(5) . . ?
O4' C21' C22' 109.9(6) . . ?
O4' C21' H21C 109.7 . . ?
C22' C21' H21C 109.7 . . ?
O4' C21' H21D 109.7 . . ?
C22' C21' H21D 109.7 . . ?
H21C C21' H21D 108.2 . . ?
O5' C22' C21' 107.9(7) . . ?
O5' C22' K1' 56.6(4) . . ?
C21' C22' K1' 83.4(4) . . ?
O5' C22' H22C 110.1 . . ?
C21' C22' H22C 110.1 . . ?
K1' C22' H22C 72.4 . . ?
O5' C22' H22D 110.1 . . ?
C21' C22' H22D 110.1 . . ?
K1' C22' H22D 164.4 . . ?
H22C C22' H22D 108.4 . . ?
C22' O5' C23' 111.1(10) . . ?
C22' O5' K1' 99.9(5) . . ?
C23' O5' K1' 104.9(6) . . ?
O5' C23' C24' 108.3(7) . . ?
O5' C23' H23C 110.0 . . ?
C24' C23' H23C 110.0 . . ?
O5' C23' H23D 110.0 . . ?
C24' C23' H23D 110.0 . . ?
H23C C23' H23D 108.4 . . ?
O6' C24' C23' 111.6(4) . . ?
O6' C24' H24C 109.3 . . ?
C23' C24' H24C 109.3 . . ?
O6' C24' H24D 109.3 . . ?
C23' C24' H24D 109.3 . . ?
H24C C24' H24D 108.0 . . ?
C25' O6' C24' 110.4(6) . . ?
C25' O6' K2' 121.6(5) . . ?
C24' O6' K2' 105.6(4) . . ?
C25' O6' K1' 87.7(5) . . ?
C24' O6' K1' 108.5(3) . . ?
K2' O6' K1' 121.9(2) . . ?
O6' C25' C26' 108.0(9) . . ?
O6' C25' H25C 110.1 . . ?
C26' C25' H25C 110.1 . . ?
O6' C25' H25D 110.1 . . ?
C26' C25' H25D 110.1 . . ?
H25C C25' H25D 108.4 . . ?
O1' C26' C25' 109.8(8) . . ?
O1' C26' H26C 109.7 . . ?
C25' C26' H26C 109.7 . . ?
O1' C26' H26D 109.7 . . ?
C25' C26' H26D 109.7 . . ?
H26C C26' H26D 108.2 . . ?
O1C K1C O5C 110.4(6) . . ?
O1C K1C O3C 110.8(6) . . ?
O5C K1C O3C 105.8(4) . . ?
O1C K1C O4C 137.1(9) . . ?
O5C K1C O4C 54.0(3) . . ?
O3C K1C O4C 53.5(3) . . ?
O1C K1C O2C 56.5(4) . . ?
O5C K1C O2C 135.4(8) . . ?
O3C K1C O2C 56.0(4) . . ?
O4C K1C O2C 103.9(4) . . ?
O1C K1C O6C 55.1(4) . . ?
O5C K1C O6C 56.7(3) . . ?
O3C K1C O6C 134.1(5) . . ?
O4C K1C O6C 104.2(3) . . ?
O2C K1C O6C 104.1(5) . . ?
Si6 K1C Si2 64.274(16) 4_566 4_566 ?
O1C K1C K2C 53.2(8) . . ?
O5C K1C K2C 62.4(5) . . ?
O3C K1C K2C 102.5(4) . . ?
O4C K1C K2C 88.67(18) . . ?
O2C K1C K2C 81.1(5) . . ?
O6C K1C K2C 32.0(3) . . ?
Si6 K1C K2C 120.02(3) 4_566 . ?
Si2 K1C K2C 152.47(3) 4_566 . ?
C15C O1C C26C 111.3(11) . . ?
C15C O1C K1C 124.2(9) . . ?
C26C O1C K1C 124.3(9) . . ?
O1C C15C C16C 108.3(14) . . ?
O1C C15C H15E 110.0 . . ?
C16C C15C H15E 110.0 . . ?
O1C C15C H15F 110.0 . . ?
C16C C15C H15F 110.0 . . ?
H15E C15C H15F 108.4 . . ?
O2C C16C C15C 111.6(17) . . ?
O2C C16C H16E 109.3 . . ?
C15C C16C H16E 109.3 . . ?
O2C C16C H16F 109.3 . . ?
C15C C16C H16F 109.3 . . ?
H16E C16C H16F 108.0 . . ?
C16C O2C C17C 111.5(16) . . ?
C16C O2C K1C 97.0(12) . . ?
C17C O2C K1C 100.5(11) . . ?
O2C C17C C18C 108.6(15) . . ?
O2C C17C H17E 110.0 . . ?
C18C C17C H17E 110.0 . . ?
O2C C17C H17F 110.0 . . ?
C18C C17C H17F 110.0 . . ?
H17E C17C H17F 108.4 . . ?
O3C C18C C17C 110.5(13) . . ?
O3C C18C H18E 109.5 . . ?
C17C C18C H18E 109.5 . . ?
O3C C18C H18F 109.5 . . ?
C17C C18C H18F 109.5 . . ?
H18E C18C H18F 108.1 . . ?
C18C O3C C19C 114.3(10) . . ?
C18C O3C K1C 118.7(8) . . ?
C19C O3C K1C 125.6(7) . . ?
O3C C19C C20C 108.1(10) . . ?
O3C C19C H19E 110.1 . . ?
C20C C19C H19E 110.1 . . ?
O3C C19C H19F 110.1 . . ?
C20C C19C H19F 110.1 . . ?
H19E C19C H19F 108.4 . . ?
O4C C20C C19C 113.6(11) . . ?
O4C C20C H20E 108.8 . . ?
C19C C20C H20E 108.8 . . ?
O4C C20C H20F 108.8 . . ?
C19C C20C H20F 108.8 . . ?
H20E C20C H20F 107.7 . . ?
C20C O4C C21C 113.2(9) . . ?
C20C O4C K1C 114.4(8) . . ?
C21C O4C K1C 109.6(8) . . ?
O4C C21C C22C 109.0(11) . . ?
O4C C21C H21E 109.9 . . ?
C22C C21C H21E 109.9 . . ?
O4C C21C H21F 109.9 . . ?
C22C C21C H21F 109.9 . . ?
H21E C21C H21F 108.3 . . ?
O5C C22C C21C 110.3(10) . . ?
O5C C22C H22E 109.6 . . ?
C21C C22C H22E 109.6 . . ?
O5C C22C H22F 109.6 . . ?
C21C C22C H22F 109.6 . . ?
H22E C22C H22F 108.1 . . ?
C23C O5C C22C 112.9(12) . . ?
C23C O5C K1C 120.7(8) . . ?
C22C O5C K1C 123.1(7) . . ?
O5C C23C C24C 110.4(12) . . ?
O5C C23C H23E 109.6 . . ?
C24C C23C H23E 109.6 . . ?
O5C C23C H23F 109.6 . . ?
C24C C23C H23F 109.6 . . ?
H23E C23C H23F 108.1 . . ?
O6C C24C C23C 109.6(12) . . ?
O6C C24C H24E 109.7 . . ?
C23C C24C H24E 109.7 . . ?
O6C C24C H24F 109.7 . . ?
C23C C24C H24F 109.7 . . ?
H24E C24C H24F 108.2 . . ?
C25C O6C C24C 112.8(12) . . ?
C25C O6C K2C 117.1(9) . . ?
C24C O6C K2C 116.6(11) . . ?
C25C O6C K1C 94.5(9) . . ?
C24C O6C K1C 100.1(9) . . ?
K2C O6C K1C 112.0(4) . . ?
O6C C25C C26C 107.4(13) . . ?
O6C C25C H25E 110.2 . . ?
C26C C25C H25E 110.2 . . ?
O6C C25C H25F 110.2 . . ?
C26C C25C H25F 110.2 . . ?
H25E C25C H25F 108.5 . . ?
O1C C26C C25C 108.7(13) . . ?
O1C C26C H26E 109.9 . . ?
C25C C26C H26E 109.9 . . ?
O1C C26C H26F 109.9 . . ?
C25C C26C H26F 109.9 . . ?
H26E C26C H26F 108.3 . . ?
O10 K2 O7 152.5(9) . . ?
O10 K2 O12 121.8(4) . . ?
O7 K2 O12 62.6(3) . . ?
O10 K2 O8 119.3(4) . . ?
O7 K2 O8 62.8(4) . . ?
O12 K2 O8 118.9(4) . . ?
O10 K2 O11 60.4(3) . . ?
O7 K2 O11 120.7(4) . . ?
O12 K2 O11 62.0(3) . . ?
O8 K2 O11 173.7(6) . . ?
O10 K2 O9 59.0(3) . . ?
O7 K2 O9 115.3(4) . . ?
O12 K2 O9 177.1(6) . . ?
O8 K2 O9 60.3(3) . . ?
O11 K2 O9 119.1(3) . . ?
O10 K2 O6 93.5(6) . . ?
O7 K2 O6 113.6(7) . . ?
O12 K2 O6 95.8(6) . . ?
O8 K2 O6 82.3(4) . . ?
O11 K2 O6 91.4(4) . . ?
O9 K2 O6 86.8(4) . . ?
O10 K2 C31 44.1(3) . . ?
O7 K2 C31 119.8(5) . . ?
O12 K2 C31 156.3(7) . . ?
O8 K2 C31 78.0(3) . . ?
O11 K2 C31 103.2(3) . . ?
O9 K2 C31 22.3(3) . . ?
O6 K2 C31 103.4(5) . . ?
O10 K2 C34 43.4(3) . . ?
O7 K2 C34 143.9(4) . . ?
O12 K2 C34 83.0(3) . . ?
O8 K2 C34 152.3(4) . . ?
O11 K2 C34 23.3(2) . . ?
O9 K2 C34 98.6(3) . . ?
O6 K2 C34 78.4(4) . . ?
C31 K2 C34 87.3(3) . . ?
O10 K2 C28 127.8(4) . . ?
O7 K2 C28 43.6(3) . . ?
O12 K2 C28 105.5(3) . . ?
O8 K2 C28 23.5(3) . . ?
O11 K2 C28 162.1(4) . . ?
O9 K2 C28 72.8(3) . . ?
O6 K2 C28 103.1(4) . . ?
C31 K2 C28 83.8(4) . . ?
C34 K2 C28 171.1(4) . . ?
O10 K2 C35 82.2(3) . . ?
O7 K2 C35 105.6(3) . . ?
O12 K2 C35 43.1(3) . . ?
O8 K2 C35 154.0(5) . . ?
O11 K2 C35 23.1(3) . . ?
O9 K2 C35 138.7(3) . . ?
O6 K2 C35 81.8(5) . . ?
C31 K2 C35 125.9(3) . . ?
C34 K2 C35 40.2(3) . . ?
C28 K2 C35 148.5(3) . . ?
C27 O7 C38 113.3(13) . . ?
C27 O7 K2 115.6(10) . . ?
C38 O7 K2 116.5(10) . . ?
O7 C27 C28 111.2(12) . . ?
O7 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
O7 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O8 C28 C27 107.8(12) . . ?
O8 C28 K2 50.8(5) . . ?
C27 C28 K2 80.6(7) . . ?
O8 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
K2 C28 H28A 81.0 . . ?
O8 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
K2 C28 H28B 160.9 . . ?
H28A C28 H28B 108.5 . . ?
C29 O8 C28 108.9(11) . . ?
C29 O8 K2 114.1(6) . . ?
C28 O8 K2 105.7(7) . . ?
O8 C29 C30 117.1(7) . . ?
O8 C29 H29A 108.0 . . ?
C30 C29 H29A 108.0 . . ?
O8 C29 H29B 108.0 . . ?
C30 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
O9 C30 C29 102.9(6) . . ?
O9 C30 H30A 111.2 . . ?
C29 C30 H30A 111.2 . . ?
O9 C30 H30B 111.2 . . ?
C29 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
C31 O9 C30 100.6(11) . . ?
C31 O9 K2 104.3(8) . . ?
C30 O9 K2 111.9(6) . . ?
O9 C31 C32 110.4(15) . . ?
O9 C31 K2 53.4(6) . . ?
C32 C31 K2 84.6(7) . . ?
O9 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
K2 C31 H31A 161.9 . . ?
O9 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
K2 C31 H31B 76.1 . . ?
H31A C31 H31B 108.1 . . ?
O10 C32 C31 110.8(10) . . ?
O10 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
O10 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 O10 C32 117.1(9) . . ?
C33 O10 K2 122.7(8) . . ?
C32 O10 K2 120.1(7) . . ?
O10 C33 C34 109.6(10) . . ?
O10 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O10 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O11 C34 C33 111.8(11) . . ?
O11 C34 K2 51.0(4) . . ?
C33 C34 K2 83.7(6) . . ?
O11 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
K2 C34 H34A 160.2 . . ?
O11 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
K2 C34 H34B 80.5 . . ?
H34A C34 H34B 107.9 . . ?
C34 O11 C35 113.6(11) . . ?
C34 O11 K2 105.6(6) . . ?
C35 O11 K2 106.4(7) . . ?
O11 C35 C36 107.5(13) . . ?
O11 C35 K2 50.4(5) . . ?
C36 C35 K2 82.1(7) . . ?
O11 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
K2 C35 H35A 79.8 . . ?
O11 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
K2 C35 H35B 160.4 . . ?
H35A C35 H35B 108.5 . . ?
O12 C36 C35 108.5(11) . . ?
O12 C36 H36A 110.0 . . ?
C35 C36 H36A 110.0 . . ?
O12 C36 H36B 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C37 O12 C36 114.0(13) . . ?
C37 O12 K2 114.7(8) . . ?
C36 O12 K2 115.9(9) . . ?
O12 C37 C38 111.2(13) . . ?
O12 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
O12 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
O7 C38 C37 110.6(12) . . ?
O7 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O10' K2' O7' 158.6(7) . . ?
O10' K2' O12' 124.3(3) . . ?
O7' K2' O12' 61.3(3) . . ?
O10' K2' O11' 61.4(3) . . ?
O7' K2' O11' 120.8(3) . . ?
O12' K2' O11' 63.0(3) . . ?
O10' K2' O9' 60.5(3) . . ?
O7' K2' O9' 119.6(3) . . ?
O12' K2' O9' 166.6(5) . . ?
O11' K2' O9' 119.3(3) . . ?
O10' K2' O8' 120.1(4) . . ?
O7' K2' O8' 61.8(4) . . ?
O12' K2' O8' 115.2(4) . . ?
O11' K2' O8' 170.4(6) . . ?
O9' K2' O8' 60.0(3) . . ?
O10' K2' O6' 85.4(5) . . ?
O7' K2' O6' 115.5(6) . . ?
O12' K2' O6' 95.2(4) . . ?
O11' K2' O6' 87.4(4) . . ?
O9' K2' O6' 72.2(3) . . ?
O8' K2' O6' 83.3(5) . . ?
O10' K2' C31' 46.2(3) . . ?
O7' K2' C31' 123.8(4) . . ?
O12' K2' C31' 167.4(4) . . ?
O11' K2' C31' 107.3(3) . . ?
O9' K2' C31' 24.8(2) . . ?
O8' K2' C31' 75.7(3) . . ?
O6' K2' C31' 92.4(3) . . ?
O10' K2' C34' 43.9(3) . . ?
O7' K2' C34' 143.7(3) . . ?
O12' K2' C34' 83.2(3) . . ?
O11' K2' C34' 23.6(2) . . ?
O9' K2' C34' 96.7(3) . . ?
O8' K2' C34' 151.1(4) . . ?
O6' K2' C34' 72.5(3) . . ?
C31' K2' C34' 89.4(3) . . ?
O10' K2' C35' 82.9(3) . . ?
O7' K2' C35' 104.1(3) . . ?
O12' K2' C35' 43.1(3) . . ?
O11' K2' C35' 23.0(2) . . ?
O9' K2' C35' 135.0(3) . . ?
O8' K2' C35' 150.6(5) . . ?
O6' K2' C35' 80.3(4) . . ?
C31' K2' C35' 129.1(3) . . ?
C34' K2' C35' 40.2(3) . . ?
O10' K2' C28' 130.6(4) . . ?
O7' K2' C28' 42.7(3) . . ?
O12' K2' C28' 103.0(3) . . ?
O11' K2' C28' 162.4(4) . . ?
O9' K2' C28' 76.9(3) . . ?
O8' K2' C28' 24.1(3) . . ?
O6' K2' C28' 105.3(4) . . ?
C31' K2' C28' 84.7(3) . . ?
C34' K2' C28' 173.6(3) . . ?
C35' K2' C28' 146.0(3) . . ?
O10' K2' C37' 136.4(4) . . ?
O7' K2' C37' 42.1(3) . . ?
O12' K2' C37' 21.8(3) . . ?
O11' K2' C37' 79.1(3) . . ?
O9' K2' C37' 161.6(3) . . ?
O8' K2' C37' 102.0(3) . . ?
O6' K2' C37' 111.8(4) . . ?
C31' K2' C37' 155.4(4) . . ?
C34' K2' C37' 101.6(3) . . ?
C35' K2' C37' 62.6(3) . . ?
C28' K2' C37' 84.8(3) . . ?
C27' O7' C38' 110.6(10) . . ?
C27' O7' K2' 118.5(8) . . ?
C38' O7' K2' 118.5(8) . . ?
O7' C27' C28' 108.1(11) . . ?
O7' C27' H27C 110.1 . . ?
C28' C27' H27C 110.1 . . ?
O7' C27' H27D 110.1 . . ?
C28' C27' H27D 110.1 . . ?
H27C C27' H27D 108.4 . . ?
C27' C28' O8' 108.3(13) . . ?
C27' C28' C29' 152.7(13) . . ?
O8' C28' C29' 44.7(7) . . ?
C27' C28' K2' 82.6(7) . . ?
O8' C28' K2' 53.1(6) . . ?
C29' C28' K2' 76.1(4) . . ?
C27' C28' H28C 110.0 . . ?
O8' C28' H28C 110.0 . . ?
C29' C28' H28C 88.1 . . ?
K2' C28' H28C 162.5 . . ?
C27' C28' H28D 110.0 . . ?
O8' C28' H28D 110.0 . . ?
C29' C28' H28D 81.7 . . ?
K2' C28' H28D 77.0 . . ?
H28C C28' H28D 108.4 . . ?
C28' O8' C29' 91.8(11) . . ?
C28' O8' K2' 102.8(8) . . ?
C29' O8' K2' 108.3(7) . . ?
C30' C29' O8' 101.2(10) . . ?
C30' C29' C28' 143.7(9) . . ?
O8' C29' C28' 43.4(6) . . ?
C30' C29' K2' 80.1(5) . . ?
O8' C29' K2' 48.7(5) . . ?
C28' C29' K2' 69.3(4) . . ?
C30' C29' H29C 111.5 . . ?
O8' C29' H29C 111.5 . . ?
C28' C29' H29C 82.4 . . ?
K2' C29' H29C 79.6 . . ?
C30' C29' H29D 111.5 . . ?
O8' C29' H29D 111.5 . . ?
C28' C29' H29D 93.5 . . ?
K2' C29' H29D 159.8 . . ?
H29C C29' H29D 109.3 . . ?
O9' C30' C29' 114.9(8) . . ?
O9' C30' H30C 108.5 . . ?
C29' C30' H30C 108.5 . . ?
O9' C30' H30D 108.5 . . ?
C29' C30' H30D 108.5 . . ?
H30C C30' H30D 107.5 . . ?
C31' O9' C30' 119.0(9) . . ?
C31' O9' K2' 97.5(6) . . ?
C30' O9' K2' 111.4(5) . . ?
O9' C31' C32' 110.0(13) . . ?
O9' C31' K2' 57.7(5) . . ?
C32' C31' K2' 85.2(6) . . ?
O9' C31' H31C 109.7 . . ?
C32' C31' H31C 109.7 . . ?
K2' C31' H31C 163.9 . . ?
O9' C31' H31D 109.7 . . ?
C32' C31' H31D 109.7 . . ?
K2' C31' H31D 70.8 . . ?
H31C C31' H31D 108.2 . . ?
O10' C32' C31' 110.3(9) . . ?
O10' C32' K2' 40.8(5) . . ?
C31' C32' K2' 69.5(6) . . ?
O10' C32' H32C 109.6 . . ?
C31' C32' H32C 109.6 . . ?
K2' C32' H32C 123.5 . . ?
O10' C32' H32D 109.6 . . ?
C31' C32' H32D 109.6 . . ?
K2' C32' H32D 125.8 . . ?
H32C C32' H32D 108.1 . . ?
C33' O10' C32' 120.9(9) . . ?
C33' O10' K2' 120.8(7) . . ?
C32' O10' K2' 118.3(7) . . ?
O10' C33' C34' 107.9(9) . . ?
O10' C33' H33C 110.1 . . ?
C34' C33' H33C 110.1 . . ?
O10' C33' H33D 110.1 . . ?
C34' C33' H33D 110.1 . . ?
H33C C33' H33D 108.4 . . ?
O11' C34' C33' 107.6(10) . . ?
O11' C34' K2' 51.0(4) . . ?
C33' C34' K2' 83.2(6) . . ?
O11' C34' H34C 110.2 . . ?
C33' C34' H34C 110.2 . . ?
K2' C34' H34C 160.6 . . ?
O11' C34' H34D 110.2 . . ?
C33' C34' H34D 110.2 . . ?
K2' C34' H34D 78.3 . . ?
H34C C34' H34D 108.5 . . ?
C35' O11' C34' 112.9(11) . . ?
C35' O11' K2' 107.6(6) . . ?
C34' O11' K2' 105.4(6) . . ?
O11' C35' C36' 110.2(10) . . ?
O11' C35' K2' 49.4(4) . . ?
C36' C35' K2' 81.1(6) . . ?
O11' C35' H35C 109.6 . . ?
C36' C35' H35C 109.6 . . ?
K2' C35' H35C 83.9 . . ?
O11' C35' H35D 109.6 . . ?
C36' C35' H35D 109.6 . . ?
K2' C35' H35D 159.0 . . ?
H35C C35' H35D 108.1 . . ?
O12' C36' C35' 110.5(9) . . ?
O12' C36' H36C 109.5 . . ?
C35' C36' H36C 109.5 . . ?
O12' C36' H36D 109.5 . . ?
C35' C36' H36D 109.5 . . ?
H36C C36' H36D 108.1 . . ?
C36' O12' C37' 110.7(10) . . ?
C36' O12' K2' 114.5(7) . . ?
C37' O12' K2' 113.0(7) . . ?
O12' C37' C38' 107.7(11) . . ?
O12' C37' K2' 45.2(5) . . ?
C38' C37' K2' 80.0(6) . . ?
O12' C37' H37C 110.2 . . ?
C38' C37' H37C 110.2 . . ?
K2' C37' H37C 155.0 . . ?
O12' C37' H37D 110.2 . . ?
C38' C37' H37D 110.2 . . ?
K2' C37' H37D 87.9 . . ?
H37C C37' H37D 108.5 . . ?
O7' C38' C37' 108.2(10) . . ?
O7' C38' H38C 110.1 . . ?
C37' C38' H38C 110.1 . . ?
O7' C38' H38D 110.1 . . ?
C37' C38' H38D 110.1 . . ?
H38C C38' H38D 108.4 . . ?
O10C K2C O11C 60.90(16) . . ?
O10C K2C O12C 110.8(2) . . ?
O11C K2C O12C 63.13(15) . . ?
O10C K2C O8C 115.0(2) . . ?
O11C K2C O8C 175.3(3) . . ?
O12C K2C O8C 118.25(19) . . ?
O10C K2C O7C 128.5(3) . . ?
O11C K2C O7C 119.77(19) . . ?
O12C K2C O7C 59.04(17) . . ?
O8C K2C O7C 60.4(2) . . ?
O10C K2C O9C 57.85(17) . . ?
O11C K2C O9C 116.79(16) . . ?
O12C K2C O9C 156.1(3) . . ?
O8C K2C O9C 59.95(19) . . ?
O7C K2C O9C 109.3(2) . . ?
O10C K2C O6C 109.4(3) . . ?
O11C K2C O6C 87.6(2) . . ?
O12C K2C O6C 105.4(3) . . ?
O8C K2C O6C 96.2(3) . . ?
O7C K2C O6C 122.1(4) . . ?
O9C K2C O6C 98.4(3) . . ?
O10C K2C C35C 81.21(18) . . ?
O11C K2C C35C 21.81(13) . . ?
O12C K2C C35C 42.92(15) . . ?
O8C K2C C35C 160.70(19) . . ?
O7C K2C C35C 101.70(18) . . ?
O9C K2C C35C 138.36(18) . . ?
O6C K2C C35C 87.5(3) . . ?
O10C K2C C34C 41.68(16) . . ?
O11C K2C C34C 22.65(11) . . ?
O12C K2C C34C 72.53(16) . . ?
O8C K2C C34C 152.7(3) . . ?
O7C K2C C34C 118.2(2) . . ?
O9C K2C C34C 99.53(15) . . ?
O6C K2C C34C 105.2(3) . . ?
C35C K2C C34C 39.99(15) . . ?
O10C K2C K1C 103.83(15) . . ?
O11C K2C K1C 56.80(9) . . ?
O12C K2C K1C 74.69(19) . . ?
O8C K2C K1C 127.7(3) . . ?
O7C K2C K1C 118.3(2) . . ?
O9C K2C K1C 126.80(14) . . ?
O6C K2C K1C 36.0(2) . . ?
C35C K2C K1C 51.83(15) . . ?
C34C K2C K1C 78.47(9) . . ?
C27C O7C C38C 113.8(6) . . ?
C27C O7C K2C 116.1(5) . . ?
C38C O7C K2C 116.4(4) . . ?
O7C C27C C28C 109.3(6) . . ?
O7C C27C H27E 109.8 . . ?
C28C C27C H27E 109.8 . . ?
O7C C27C H27F 109.8 . . ?
C28C C27C H27F 109.8 . . ?
H27E C27C H27F 108.3 . . ?
O8C C28C C27C 108.9(7) . . ?
O8C C28C H28E 109.9 . . ?
C27C C28C H28E 109.9 . . ?
O8C C28C H28F 109.9 . . ?
C27C C28C H28F 109.9 . . ?
H28E C28C H28F 108.3 . . ?
C28C O8C C29C 124.2(7) . . ?
C28C O8C K2C 112.8(5) . . ?
C29C O8C K2C 112.7(4) . . ?
O8C C29C C30C 106.6(5) . . ?
O8C C29C H29E 110.4 . . ?
C30C C29C H29E 110.4 . . ?
O8C C29C H29F 110.4 . . ?
C30C C29C H29F 110.4 . . ?
H29E C29C H29F 108.6 . . ?
O9C C30C C29C 110.5(4) . . ?
O9C C30C H30E 109.5 . . ?
C29C C30C H30E 109.5 . . ?
O9C C30C H30F 109.5 . . ?
C29C C30C H30F 109.5 . . ?
H30E C30C H30F 108.1 . . ?
C31C O9C C30C 116.7(5) . . ?
C31C O9C K2C 115.0(5) . . ?
C30C O9C K2C 116.1(3) . . ?
O9C C31C C32C 109.7(8) . . ?
O9C C31C H31E 109.7 . . ?
C32C C31C H31E 109.7 . . ?
O9C C31C H31F 109.7 . . ?
C32C C31C H31F 109.7 . . ?
H31E C31C H31F 108.2 . . ?
O10C C32C C31C 104.2(8) . . ?
O10C C32C H32E 110.9 . . ?
C31C C32C H32E 110.9 . . ?
O10C C32C H32F 110.9 . . ?
C31C C32C H32F 110.9 . . ?
H32E C32C H32F 108.9 . . ?
C33C O10C C32C 108.7(6) . . ?
C33C O10C K2C 119.2(4) . . ?
C32C O10C K2C 119.7(7) . . ?
O10C C33C C34C 108.4(5) . . ?
O10C C33C H33E 110.0 . . ?
C34C C33C H33E 110.0 . . ?
O10C C33C H33F 110.0 . . ?
C34C C33C H33F 110.0 . . ?
H33E C33C H33F 108.4 . . ?
O11C C34C C33C 109.7(4) . . ?
O11C C34C K2C 47.1(2) . . ?
C33C C34C K2C 82.4(3) . . ?
O11C C34C H34E 109.7 . . ?
C33C C34C H34E 109.7 . . ?
K2C C34C H34E 84.8 . . ?
O11C C34C H34F 109.7 . . ?
C33C C34C H34F 109.7 . . ?
K2C C34C H34F 156.8 . . ?
H34E C34C H34F 108.2 . . ?
C35C O11C C34C 115.6(5) . . ?
C35C O11C K2C 110.9(4) . . ?
C34C O11C K2C 110.2(3) . . ?
O11C C35C C36C 114.5(5) . . ?
O11C C35C K2C 47.3(3) . . ?
C36C C35C K2C 82.0(3) . . ?
O11C C35C H35E 108.6 . . ?
C36C C35C H35E 108.6 . . ?
K2C C35C H35E 89.2 . . ?
O11C C35C H35F 108.6 . . ?
C36C C35C H35F 108.6 . . ?
K2C C35C H35F 155.1 . . ?
H35E C35C H35F 107.6 . . ?
O12C C36C C35C 108.9(6) . . ?
O12C C36C H36E 109.9 . . ?
C35C C36C H36E 109.9 . . ?
O12C C36C H36F 109.9 . . ?
C35C C36C H36F 109.9 . . ?
H36E C36C H36F 108.3 . . ?
C37C O12C C36C 111.7(6) . . ?
C37C O12C K2C 118.8(4) . . ?
C36C O12C K2C 113.9(4) . . ?
O12C C37C C38C 108.5(6) . . ?
O12C C37C H37E 110.0 . . ?
C38C C37C H37E 110.0 . . ?
O12C C37C H37F 110.0 . . ?
C38C C37C H37F 110.0 . . ?
H37E C37C H37F 108.4 . . ?
O7C C38C C37C 109.7(6) . . ?
O7C C38C H38E 109.7 . . ?
C37C C38C H38E 109.7 . . ?
O7C C38C H38F 109.7 . . ?
C37C C38C H38F 109.7 . . ?
H38E C38C H38F 108.2 . . ?
C2S C1S C6S 120.5(4) . . ?
C2S C1S H1S 119.7 . . ?
C6S C1S H1S 119.7 . . ?
C1S C2S C3S 121.2(4) . . ?
C1S C2S H2S 119.4 . . ?
C3S C2S H2S 119.4 . . ?
C2S C3S C4S 118.8(4) . . ?
C2S C3S H3S 120.6 . . ?
C4S C3S H3S 120.6 . . ?
C5S C4S C3S 119.7(4) . . ?
C5S C4S H4S 120.1 . . ?
C3S C4S H4S 120.1 . . ?
C4S C5S C6S 121.3(4) . . ?
C4S C5S H5S 119.4 . . ?
C6S C5S H5S 119.4 . . ?
C1S C6S C5S 118.4(3) . . ?
C1S C6S C7S 120.8(3) . . ?
C5S C6S C7S 120.8(3) . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C6S' C1S' C2S' 126.3(16) . . ?
C6S' C1S' H1S' 116.9 . . ?
C2S' C1S' H1S' 116.9 . . ?
C3S' C2S' C1S' 118.1(15) . . ?
C3S' C2S' H2S' 120.9 . . ?
C1S' C2S' H2S' 120.9 . . ?
C4S' C3S' C2S' 117.4(14) . . ?
C4S' C3S' H3S' 121.3 . . ?
C2S' C3S' H3S' 121.3 . . ?
C3S' C4S' C5S' 122.8(16) . . ?
C3S' C4S' H4S' 118.6 . . ?
C5S' C4S' H4S' 118.6 . . ?
C4S' C5S' C6S' 120.9(18) . . ?
C4S' C5S' H5S' 119.5 . . ?
C6S' C5S' H5S' 119.5 . . ?
C1S' C6S' C5S' 113.9(14) . . ?
C1S' C6S' C7S' 121.1(15) . . ?
C5S' C6S' C7S' 124.0(16) . . ?
C6S' C7S' H7S4 109.5 . . ?
C6S' C7S' H7S5 109.5 . . ?
H7S4 C7S' H7S5 109.5 . . ?
C6S' C7S' H7S6 109.5 . . ?
H7S4 C7S' H7S6 109.5 . . ?
H7S5 C7S' H7S6 109.5 . . ?
C13S C8S C9S 117.7(6) . . ?
C13S C8S H8S 121.1 . . ?
C9S C8S H8S 121.1 . . ?
C10S C9S C8S 125.2(6) . . ?
C10S C9S H9S 117.4 . . ?
C8S C9S H9S 117.4 . . ?
C9S C10S C11S 120.5(6) . . ?
C9S C10S H10S 119.7 . . ?
C11S C10S H10S 119.7 . . ?
C10S C11S C12S 114.1(6) . . ?
C10S C11S H11S 123.0 . . ?
C12S C11S H11S 123.0 . . ?
C11S C12S C13S 126.3(6) . . ?
C11S C12S H12S 116.8 . . ?
C13S C12S H12S 116.8 . . ?
C8S C13S C12S 116.1(6) . . ?
C8S C13S C14S 119.2(6) . . ?
C12S C13S C14S 124.6(6) . . ?
C13S C14S H14D 109.5 . . ?
C13S C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
C13S C14S H14F 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.911(2) . ?
Si1 C2 1.912(2) . ?
Si1 Si2 2.3483(8) . ?
Si1 Si6 2.3514(8) . ?
Si2 Si3 2.3216(8) . ?
Si2 Si7 2.3306(8) . ?
Si2 K1 3.5142(7) 4_665 ?
Si3 C3 1.900(3) . ?
Si3 C4 1.906(2) . ?
Si3 Si4 2.3385(8) . ?
Si4 C6 1.889(3) . ?
Si4 C5 1.901(2) . ?
Si4 Si5 2.3464(8) . ?
Si5 C8 1.903(3) . ?
Si5 C7 1.907(3) . ?
Si5 Si6 2.3338(8) . ?
Si6 Si8 2.3388(8) . ?
Si6 K1 3.4989(8) 4_665 ?
Si7 C9 1.890(3) . ?
Si7 C11 1.890(2) . ?
Si7 C10 1.895(2) . ?
Si8 C12 1.875(3) . ?
Si8 C13 1.893(3) . ?
Si8 C14 1.897(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
K1 O1 2.750(10) . ?
K1 O4 2.854(10) . ?
K1 O5 2.919(10) . ?
K1 O3 2.934(9) . ?
K1 O2 3.092(10) . ?
K1 O6 3.173(9) . ?
K1 C16 3.535(16) . ?
O1 C26 1.418(11) . ?
O1 C15 1.433(11) . ?
C15 C16 1.485(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O2 1.419(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O2 C17 1.428(12) . ?
C17 C18 1.486(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O3 1.385(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O3 C19 1.368(11) . ?
C19 C20 1.486(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.400(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O4 C21 1.423(11) . ?
C21 C22 1.465(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O5 1.372(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O5 C23 1.376(11) . ?
C23 C24 1.503(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O6 1.442(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O6 C25 1.430(11) . ?
O6 K2 3.224(14) . ?
C25 C26 1.504(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
K1' O4' 2.706(6) . ?
K1' O1' 2.806(7) . ?
K1' O5' 2.940(8) . ?
K1' O3' 2.951(7) . ?
K1' O2' 3.103(8) . ?
K1' C19' 3.390(5) . ?
K1' O6' 3.391(6) . ?
K1' C22' 3.469(5) . ?
O1' C26' 1.420(9) . ?
O1' C15' 1.423(9) . ?
C15' C16' 1.504(10) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' O2' 1.418(9) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
O2' C17' 1.425(9) . ?
C17' C18' 1.505(9) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' O3' 1.436(8) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
O3' C19' 1.426(8) . ?
C19' C20' 1.489(8) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' O4' 1.382(8) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
O4' C21' 1.427(9) . ?
C21' C22' 1.509(8) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' O5' 1.404(11) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
O5' C23' 1.443(10) . ?
C23' C24' 1.504(7) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' O6' 1.456(7) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
O6' C25' 1.422(8) . ?
O6' K2' 2.911(7) . ?
C25' C26' 1.499(9) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
K1C O1C 2.772(12) . ?
K1C O5C 2.936(11) . ?
K1C O3C 2.970(10) . ?
K1C O4C 3.036(8) . ?
K1C O2C 3.100(12) . ?
K1C O6C 3.176(11) . ?
K1C K2C 5.012(2) . ?
O1C C15C 1.418(13) . ?
O1C C26C 1.433(13) . ?
C15C C16C 1.487(14) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C O2C 1.418(14) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
O2C C17C 1.420(14) . ?
C17C C18C 1.490(13) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C O3C 1.421(12) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
O3C C19C 1.442(11) . ?
C19C C20C 1.469(13) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C O4C 1.372(13) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
O4C C21C 1.392(12) . ?
C21C C22C 1.459(13) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C22C O5C 1.416(13) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
O5C C23C 1.375(13) . ?
C23C C24C 1.493(12) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C O6C 1.441(12) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
O6C C25C 1.437(13) . ?
O6C K2C 2.865(17) . ?
C25C C26C 1.493(13) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
K2 O10 2.646(10) . ?
K2 O7 2.671(10) . ?
K2 O12 2.709(9) . ?
K2 O8 2.781(9) . ?
K2 O11 2.785(8) . ?
K2 O9 2.839(10) . ?
K2 C31 3.427(12) . ?
K2 C34 3.449(9) . ?
K2 C28 3.453(12) . ?
K2 C35 3.465(10) . ?
O7 C27 1.421(13) . ?
O7 C38 1.447(13) . ?
C27 C28 1.474(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O8 1.428(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O8 C29 1.403(11) . ?
C29 C30 1.490(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O9 1.431(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O9 C31 1.344(14) . ?
C31 C32 1.458(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O10 1.445(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O10 C33 1.406(12) . ?
C33 C34 1.497(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O11 1.419(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O11 C35 1.420(13) . ?
C35 C36 1.487(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O12 1.439(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O12 C37 1.409(13) . ?
C37 C38 1.473(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
K2' O10' 2.627(9) . ?
K2' O7' 2.670(9) . ?
K2' O12' 2.720(8) . ?
K2' O11' 2.765(8) . ?
K2' O9' 2.837(8) . ?
K2' O8' 2.831(10) . ?
K2' C31' 3.328(12) . ?
K2' C34' 3.430(9) . ?
K2' C35' 3.471(9) . ?
K2' C28' 3.451(13) . ?
K2' C37' 3.531(10) . ?
O7' C27' 1.420(12) . ?
O7' C38' 1.437(12) . ?
C27' C28' 1.474(13) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' O8' 1.443(13) . ?
C28' C29' 2.097(14) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
O8' C29' 1.476(14) . ?
C29' C30' 1.429(11) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' O9' 1.439(10) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
O9' C31' 1.409(12) . ?
C31' C32' 1.519(12) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' O10' 1.437(12) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
O10' C33' 1.435(11) . ?
C33' C34' 1.513(13) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' O11' 1.424(11) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
O11' C35' 1.422(11) . ?
C35' C36' 1.472(12) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' O12' 1.420(12) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
O12' C37' 1.426(12) . ?
C37' C38' 1.484(12) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
K2C O10C 2.727(6) . ?
K2C O11C 2.747(4) . ?
K2C O12C 2.776(6) . ?
K2C O8C 2.786(6) . ?
K2C O7C 2.796(6) . ?
K2C O9C 2.857(5) . ?
K2C C35C 3.493(6) . ?
K2C C34C 3.517(5) . ?
O7C C27C 1.402(7) . ?
O7C C38C 1.429(7) . ?
C27C C28C 1.489(9) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C28C O8C 1.429(8) . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
O8C C29C 1.475(7) . ?
C29C C30C 1.490(5) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C30C O9C 1.437(6) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
O9C C31C 1.395(7) . ?
C31C C32C 1.468(9) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C O10C 1.439(9) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
O10C C33C 1.409(7) . ?
C33C C34C 1.476(8) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C O11C 1.443(6) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
O11C C35C 1.390(7) . ?
C35C C36C 1.501(8) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C36C O12C 1.435(7) . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
O12C C37C 1.415(7) . ?
C37C C38C 1.472(8) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C1S C2S 1.364(4) . ?
C1S C6S 1.374(4) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.368(5) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.384(4) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.368(5) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.378(4) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.484(5) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C1S' C6S' 1.351(16) . ?
C1S' C2S' 1.391(16) . ?
C1S' H1S' 0.9500 . ?
C2S' C3S' 1.379(15) . ?
C2S' H2S' 0.9500 . ?
C3S' C4S' 1.370(16) . ?
C3S' H3S' 0.9500 . ?
C4S' C5S' 1.372(18) . ?
C4S' H4S' 0.9500 . ?
C5S' C6S' 1.407(17) . ?
C5S' H5S' 0.9500 . ?
C6S' C7S' 1.512(15) . ?
C7S' H7S4 0.9800 . ?
C7S' H7S5 0.9800 . ?
C7S' H7S6 0.9800 . ?
C8S C13S 1.338(6) . ?
C8S C9S 1.349(6) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.321(6) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.339(6) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.372(6) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.375(5) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.452(8) . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 0.9800 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 O1 C15 C16 -168.3(19) . . . . ?
K1 O1 C15 C16 6(2) . . . . ?
O1 C15 C16 O2 -61(2) . . . . ?
O1 C15 C16 K1 -4.3(15) . . . . ?
C15 C16 O2 C17 176.1(13) . . . . ?
K1 C16 O2 C17 104.0(12) . . . . ?
C15 C16 O2 K1 72.1(12) . . . . ?
C16 O2 C17 C18 -173.2(13) . . . . ?
K1 O2 C17 C18 -72.5(13) . . . . ?
O2 C17 C18 O3 61.6(17) . . . . ?
C17 C18 O3 C19 171.3(15) . . . . ?
C17 C18 O3 K1 -13.0(17) . . . . ?
C18 O3 C19 C20 156.8(13) . . . . ?
K1 O3 C19 C20 -19.0(16) . . . . ?
O3 C19 C20 O4 52.8(15) . . . . ?
C19 C20 O4 C21 161.8(10) . . . . ?
C19 C20 O4 K1 -62.1(11) . . . . ?
C20 O4 C21 C22 84.1(14) . . . . ?
K1 O4 C21 C22 -50.4(15) . . . . ?
O4 C21 C22 O5 52.9(17) . . . . ?
C21 C22 O5 C23 169.2(13) . . . . ?
C21 C22 O5 K1 -30.4(17) . . . . ?
C22 O5 C23 C24 -171.3(14) . . . . ?
K1 O5 C23 C24 29.0(17) . . . . ?
O5 C23 C24 O6 -72.7(15) . . . . ?
C23 C24 O6 C25 168.4(12) . . . . ?
C23 C24 O6 K1 69.4(10) . . . . ?
C23 C24 O6 K2 -57.2(12) . . . . ?
C24 O6 C25 C26 -173.0(12) . . . . ?
K1 O6 C25 C26 -71.6(13) . . . . ?
K2 O6 C25 C26 47.9(14) . . . . ?
C15 O1 C26 C25 167.0(18) . . . . ?
K1 O1 C26 C25 -8(3) . . . . ?
O6 C25 C26 O1 62(2) . . . . ?
C26' O1' C15' C16' -174.9(17) . . . . ?
K1' O1' C15' C16' 19(2) . . . . ?
O1' C15' C16' O2' -69.5(19) . . . . ?
C15' C16' O2' C17' 177.4(12) . . . . ?
C15' C16' O2' K1' 74.3(11) . . . . ?
C16' O2' C17' C18' -176.3(12) . . . . ?
K1' O2' C17' C18' -75.1(10) . . . . ?
O2' C17' C18' O3' 61.4(13) . . . . ?
C17' C18' O3' C19' 99.5(11) . . . . ?
C17' C18' O3' K1' -9.0(12) . . . . ?
C18' O3' C19' C20' 162.9(6) . . . . ?
K1' O3' C19' C20' -73.8(5) . . . . ?
C18' O3' C19' K1' -123.3(7) . . . . ?
O3' C19' C20' O4' 63.8(9) . . . . ?
K1' C19' C20' O4' 7.1(7) . . . . ?
C19' C20' O4' C21' -169.6(8) . . . . ?
C19' C20' O4' K1' -10.0(10) . . . . ?
C20' O4' C21' C22' -177.0(8) . . . . ?
K1' O4' C21' C22' 23.5(10) . . . . ?
O4' C21' C22' O5' -67.6(10) . . . . ?
O4' C21' C22' K1' -15.9(7) . . . . ?
C21' C22' O5' C23' 179.4(7) . . . . ?
K1' C22' O5' C23' 110.3(11) . . . . ?
C21' C22' O5' K1' 69.1(7) . . . . ?
C22' O5' C23' C24' 166.5(7) . . . . ?
K1' O5' C23' C24' -86.5(7) . . . . ?
O5' C23' C24' O6' 60.1(7) . . . . ?
C23' C24' O6' C25' 86.6(7) . . . . ?
C23' C24' O6' K2' -140.2(4) . . . . ?
C23' C24' O6' K1' -8.0(6) . . . . ?
C24' O6' C25' C26' 174.4(7) . . . . ?
K2' O6' C25' C26' 50.0(9) . . . . ?
K1' O6' C25' C26' -76.6(7) . . . . ?
C15' O1' C26' C25' -175.3(16) . . . . ?
K1' O1' C26' C25' -9(2) . . . . ?
O6' C25' C26' O1' 72.1(17) . . . . ?
C26C O1C C15C C16C -167(3) . . . . ?
K1C O1C C15C C16C 8(4) . . . . ?
O1C C15C C16C O2C -60(3) . . . . ?
C15C C16C O2C C17C 175.2(19) . . . . ?
C15C C16C O2C K1C 71.1(19) . . . . ?
C16C O2C C17C C18C -175.5(19) . . . . ?
K1C O2C C17C C18C -73.6(17) . . . . ?
O2C C17C C18C O3C 67(2) . . . . ?
C17C C18C O3C C19C 173.8(18) . . . . ?
C17C C18C O3C K1C -19(2) . . . . ?
C18C O3C C19C C20C -175.1(17) . . . . ?
K1C O3C C19C C20C 18.7(19) . . . . ?
O3C C19C C20C O4C -50.0(18) . . . . ?
C19C C20C O4C C21C -175.1(13) . . . . ?
C19C C20C O4C K1C 58.3(14) . . . . ?
C20C O4C C21C C22C 165.1(12) . . . . ?
K1C O4C C21C C22C -65.8(13) . . . . ?
O4C C21C C22C O5C 56.9(19) . . . . ?
C21C C22C O5C C23C -178.5(16) . . . . ?
C21C C22C O5C K1C -19(2) . . . . ?
C22C O5C C23C C24C -169.4(17) . . . . ?
K1C O5C C23C C24C 31(2) . . . . ?
O5C C23C C24C O6C -72(2) . . . . ?
C23C C24C O6C C25C 166.8(14) . . . . ?
C23C C24C O6C K2C -53.5(16) . . . . ?
C23C C24C O6C K1C 67.5(14) . . . . ?
C24C O6C C25C C26C -177.5(14) . . . . ?
K2C O6C C25C C26C 43.0(16) . . . . ?
K1C O6C C25C C26C -74.6(12) . . . . ?
C15C O1C C26C C25C 168(3) . . . . ?
K1C O1C C26C C25C -6(4) . . . . ?
O6C C25C C26C O1C 63(3) . . . . ?
C38 O7 C27 C28 173(2) . . . . ?
K2 O7 C27 C28 35(2) . . . . ?
O7 C27 C28 O8 -67(2) . . . . ?
O7 C27 C28 K2 -23.8(17) . . . . ?
C27 C28 O8 C29 -175.8(12) . . . . ?
K2 C28 O8 C29 123.0(11) . . . . ?
C27 C28 O8 K2 61.2(13) . . . . ?
C28 O8 C29 C30 -81.6(10) . . . . ?
K2 O8 C29 C30 36.2(11) . . . . ?
O8 C29 C30 O9 -64.1(10) . . . . ?
C29 C30 O9 C31 167.6(10) . . . . ?
C29 C30 O9 K2 57.4(8) . . . . ?
C30 O9 C31 C32 177.6(13) . . . . ?
K2 O9 C31 C32 -66.3(15) . . . . ?
C30 O9 C31 K2 -116.1(10) . . . . ?
O9 C31 C32 O10 53(3) . . . . ?
K2 C31 C32 O10 5(2) . . . . ?
C31 C32 O10 C33 176(2) . . . . ?
C31 C32 O10 K2 -8(3) . . . . ?
C32 O10 C33 C34 166(2) . . . . ?
K2 O10 C33 C34 -10(2) . . . . ?
O10 C33 C34 O11 50(2) . . . . ?
O10 C33 C34 K2 6.7(16) . . . . ?
C33 C34 O11 C35 -177.8(13) . . . . ?
K2 C34 O11 C35 -116.3(13) . . . . ?
C33 C34 O11 K2 -61.5(12) . . . . ?
C34 O11 C35 C36 179.3(13) . . . . ?
K2 O11 C35 C36 63.5(14) . . . . ?
C34 O11 C35 K2 115.8(12) . . . . ?
O11 C35 C36 O12 -69(2) . . . . ?
K2 C35 C36 O12 -25.4(16) . . . . ?
C35 C36 O12 C37 173.6(17) . . . . ?
C35 C36 O12 K2 37(2) . . . . ?
C36 O12 C37 C38 177(2) . . . . ?
K2 O12 C37 C38 -46(2) . . . . ?
C27 O7 C38 C37 -178(2) . . . . ?
K2 O7 C38 C37 -40(3) . . . . ?
O12 C37 C38 O7 57(3) . . . . ?
C38' O7' C27' C28' 174.8(17) . . . . ?
K2' O7' C27' C28' 33(2) . . . . ?
O7' C27' C28' O8' -69.2(18) . . . . ?
O7' C27' C28' C29' -61(4) . . . . ?
O7' C27' C28' K2' -22.1(13) . . . . ?
C27' C28' O8' C29' 174.5(13) . . . . ?
K2' C28' O8' C29' 109.2(9) . . . . ?
C27' C28' O8' K2' 65.2(13) . . . . ?
C29' C28' O8' K2' -109.2(9) . . . . ?
C28' O8' C29' C30' -170.1(10) . . . . ?
K2' O8' C29' C30' -66.0(10) . . . . ?
K2' O8' C29' C28' 104.1(10) . . . . ?
C28' O8' C29' K2' -104.1(10) . . . . ?
O8' C29' C30' O9' 72.4(12) . . . . ?
C28' C29' C30' O9' 61(2) . . . . ?
K2' C29' C30' O9' 28.3(8) . . . . ?
C29' C30' O9' C31' 73.0(12) . . . . ?
C29' C30' O9' K2' -39.2(11) . . . . ?
C30' O9' C31' C32' 169.9(12) . . . . ?
K2' O9' C31' C32' -70.5(12) . . . . ?
C30' O9' C31' K2' -119.6(8) . . . . ?
O9' C31' C32' O10' 52(3) . . . . ?
K2' C31' C32' O10' -1(2) . . . . ?
O9' C31' C32' K2' 53.1(8) . . . . ?
C31' C32' O10' C33' 179(2) . . . . ?
K2' C32' O10' C33' 178(3) . . . . ?
C31' C32' O10' K2' 2(3) . . . . ?
C32' O10' C33' C34' 158(2) . . . . ?
K2' O10' C33' C34' -24(2) . . . . ?
O10' C33' C34' O11' 61.1(17) . . . . ?
O10' C33' C34' K2' 15.7(14) . . . . ?
C33' C34' O11' C35' 177.5(11) . . . . ?
K2' C34' O11' C35' -117.2(11) . . . . ?
C33' C34' O11' K2' -65.4(11) . . . . ?
C34' O11' C35' C36' 173.6(11) . . . . ?
K2' O11' C35' C36' 57.8(12) . . . . ?
C34' O11' C35' K2' 115.8(11) . . . . ?
O11' C35' C36' O12' -66.9(16) . . . . ?
K2' C35' C36' O12' -26.3(11) . . . . ?
C35' C36' O12' C37' 167.1(13) . . . . ?
C35' C36' O12' K2' 37.9(16) . . . . ?
C36' O12' C37' C38' 175.0(13) . . . . ?
K2' O12' C37' C38' -55.0(14) . . . . ?
C36' O12' C37' K2' -130.0(15) . . . . ?
C27' O7' C38' C37' 178.9(16) . . . . ?
K2' O7' C38' C37' -39.5(19) . . . . ?
O12' C37' C38' O7' 61.6(17) . . . . ?
K2' C37' C38' O7' 25.4(13) . . . . ?
C38C O7C C27C C28C -177.6(9) . . . . ?
K2C O7C C27C C28C 43.2(10) . . . . ?
O7C C27C C28C O8C -64.9(11) . . . . ?
C27C C28C O8C C29C -163.9(8) . . . . ?
C27C C28C O8C K2C 53.6(9) . . . . ?
C28C O8C C29C C30C -82.6(9) . . . . ?
K2C O8C C29C C30C 60.0(6) . . . . ?
O8C C29C C30C O9C -63.6(6) . . . . ?
C29C C30C O9C C31C 177.2(6) . . . . ?
C29C C30C O9C K2C 36.6(5) . . . . ?
C30C O9C C31C C32C 171.3(8) . . . . ?
K2C O9C C31C C32C -47.7(10) . . . . ?
O9C C31C C32C O10C 63.9(14) . . . . ?
C31C C32C O10C C33C 165.4(9) . . . . ?
C31C C32C O10C K2C -52.9(15) . . . . ?
C32C O10C C33C C34C 175.9(10) . . . . ?
K2C O10C C33C C34C 33.9(6) . . . . ?
O10C C33C C34C O11C -61.4(6) . . . . ?
O10C C33C C34C K2C -22.4(4) . . . . ?
C33C C34C O11C C35C -175.0(5) . . . . ?
K2C C34C O11C C35C 126.7(5) . . . . ?
C33C C34C O11C K2C 58.3(5) . . . . ?
C34C O11C C35C C36C -75.4(7) . . . . ?
K2C O11C C35C C36C 51.0(7) . . . . ?
C34C O11C C35C K2C -126.4(5) . . . . ?
O11C C35C C36C O12C -63.3(9) . . . . ?
K2C C35C C36C O12C -28.1(6) . . . . ?
C35C C36C O12C C37C 177.9(6) . . . . ?
C35C C36C O12C K2C 40.0(8) . . . . ?
C36C O12C C37C C38C 179.5(7) . . . . ?
K2C O12C C37C C38C -44.8(8) . . . . ?
C27C O7C C38C C37C 174.0(9) . . . . ?
K2C O7C C38C C37C -46.9(9) . . . . ?
O12C C37C C38C O7C 59.1(9) . . . . ?
C6S C1S C2S C3S -0.5(6) . . . . ?
C1S C2S C3S C4S -1.1(7) . . . . ?
C2S C3S C4S C5S 2.6(10) . . . . ?
C3S C4S C5S C6S -2.5(16) . . . . ?
C2S C1S C6S C5S 0.6(9) . . . . ?
C2S C1S C6S C7S -177.9(3) . . . . ?
C4S C5S C6S C1S 0.9(15) . . . . ?
C4S C5S C6S C7S 179.4(8) . . . . ?
C6S' C1S' C2S' C3S' -1(3) . . . . ?
C1S' C2S' C3S' C4S' 1(2) . . . . ?
C2S' C3S' C4S' C5S' 4(4) . . . . ?
C3S' C4S' C5S' C6S' -9(8) . . . . ?
C2S' C1S' C6S' C5S' -3(5) . . . . ?
C2S' C1S' C6S' C7S' -172.0(19) . . . . ?
C4S' C5S' C6S' C1S' 8(7) . . . . ?
C4S' C5S' C6S' C7S' 177(4) . . . . ?
C13S C8S C9S C10S 0.95(16) . . . . ?
C8S C9S C10S C11S -0.45(17) . . . . ?
C9S C10S C11S C12S 1.2(3) . . . . ?
C10S C11S C12S C13S -2.8(5) . . . . ?
C9S C8S C13S C12S -2.2(3) . . . . ?
C9S C8S C13S C14S -179.1(2) . . . . ?
C11S C12S C13S C8S 3.4(5) . . . . ?
C11S C12S C13S C14S -180.0(3) . . . . ?
