#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:53:38 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568730.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_1568730
loop_
_publ_author_name
'Gilmer, Jannik'
'Trageser, Timo'
'Čaić, Luis'
'Virovets, Alexander'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Fantuzzi, Felipe'
'Wagner, Matthias'
_publ_section_title
;
 Catalyst-free diboration and silaboration of alkenes and alkynes using
 bis(9-heterofluorenyl)s.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              4589
_journal_page_last               4596
_journal_paper_doi               10.1039/d3sc01395b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C104 H146 B4 K2 O7, C6 H14'
_chemical_formula_sum            'C110 H160 B4 K2 O7'
_chemical_formula_weight         1715.81
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.031(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7590(9)
_cell_length_b                   21.4676(11)
_cell_length_c                   28.6119(16)
_cell_measurement_reflns_used    5461
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.5000
_cell_measurement_theta_min      3.9380
_cell_volume                     10582.6(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80744
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        18.847
_diffrn_reflns_theta_max         18.847
_diffrn_reflns_theta_min         3.791
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       needle
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         8257
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1415P)²+17.9133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5794
_reflns_number_total             8257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01395b3.cif
_cod_data_source_block           wa2760_revised_by_AVirovets
_cod_depositor_comments
'Adding full bibliography for 1568727--1568737.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568730
_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.
;
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.993
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 0.15441(9) 0.09680(7) 0.73188(6) 0.0582(5) Uani 1 1 d . . . . .
B1 B 0.4592(5) 0.1652(4) 0.7598(3) 0.045(2) Uani 1 1 d . . . . .
B2 B 0.3237(5) 0.2225(3) 0.7331(3) 0.046(2) Uani 1 1 d . . . . .
O1 O 0.3695(2) 0.16199(18) 0.75474(15) 0.0446(12) Uani 1 1 d . . . . .
H1 H 0.348183 0.128041 0.738257 0.054 Uiso 1 1 d R U . . .
C1 C 0.4684(4) 0.2394(3) 0.7526(2) 0.0432(18) Uani 1 1 d . . . . .
H1A H 0.473482 0.261801 0.783422 0.052 Uiso 1 1 calc R U . . .
H1B H 0.514440 0.248367 0.739987 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3922(4) 0.2587(3) 0.7154(2) 0.0462(18) Uani 1 1 d . . . . .
H2A H 0.393677 0.245579 0.682433 0.055 Uiso 1 1 calc R U . . .
H2B H 0.384533 0.304318 0.715656 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5048(4) 0.1322(3) 0.8087(3) 0.0441(18) Uani 1 1 d . . . . .
C12 C 0.5529(4) 0.0849(3) 0.7978(3) 0.0494(19) Uani 1 1 d . . . . .
C13 C 0.5980(5) 0.0483(4) 0.8343(3) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.630877 0.016989 0.826551 0.083 Uiso 1 1 calc R U . . .
C14 C 0.5951(5) 0.0572(4) 0.8813(3) 0.076(2) Uani 1 1 d . . . . .
H14 H 0.625836 0.031685 0.905733 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5479(5) 0.1031(4) 0.8941(3) 0.068(2) Uani 1 1 d . . . . .
C16 C 0.5041(4) 0.1397(3) 0.8565(3) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.472124 0.171537 0.864449 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5430(6) 0.1133(5) 0.9458(3) 0.090(3) Uani 1 1 d . . . . .
C18 C 0.4592(9) 0.0989(8) 0.9483(4) 0.188(7) Uani 1 1 d . . . . .
H18A H 0.441438 0.060844 0.930020 0.283 Uiso 1 1 calc R U . . .
H18B H 0.425403 0.133703 0.934445 0.283 Uiso 1 1 calc R U . . .
H18C H 0.457418 0.092986 0.981965 0.283 Uiso 1 1 calc R U . . .
C19 C 0.5640(11) 0.1770(6) 0.9618(4) 0.201(7) Uani 1 1 d . U . . .
H19A H 0.620064 0.179403 0.975653 0.302 Uiso 1 1 calc R U . . .
H19B H 0.536318 0.188970 0.986155 0.302 Uiso 1 1 calc R U . . .
H19C H 0.549669 0.205343 0.934193 0.302 Uiso 1 1 calc R U . . .
C20 C 0.5847(10) 0.0634(6) 0.9794(4) 0.185(7) Uani 1 1 d . . . . .
H20A H 0.564275 0.022432 0.967561 0.278 Uiso 1 1 calc R U . . .
H20B H 0.576486 0.070177 1.011720 0.278 Uiso 1 1 calc R U . . .
H20C H 0.640314 0.065174 0.980864 0.278 Uiso 1 1 calc R U . . .
C21 C 0.4867(4) 0.1204(3) 0.7203(3) 0.0383(17) Uani 1 1 d . . . . .
C22 C 0.5438(4) 0.0795(3) 0.7457(3) 0.0463(19) Uani 1 1 d . . . . .
C23 C 0.5815(4) 0.0396(3) 0.7200(3) 0.053(2) Uani 1 1 d . . . . .
H23 H 0.622601 0.013624 0.736791 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5589(4) 0.0378(3) 0.6700(3) 0.0509(19) Uani 1 1 d . . . . .
H24 H 0.584279 0.009961 0.653068 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5001(4) 0.0758(3) 0.6442(3) 0.0454(18) Uani 1 1 d . . . . .
C26 C 0.4655(4) 0.1175(3) 0.6706(3) 0.0422(17) Uani 1 1 d . . . . .
H26 H 0.426037 0.144768 0.653624 0.051 Uiso 1 1 calc R U . . .
C27 C 0.4738(4) 0.0694(3) 0.5899(3) 0.058(2) Uani 1 1 d . . . . .
C28 C 0.4235(7) 0.1212(5) 0.5658(3) 0.133(5) Uani 1 1 d . . . . .
H28A H 0.379352 0.126046 0.580449 0.200 Uiso 1 1 calc R U . . .
H28B H 0.404434 0.111776 0.531444 0.200 Uiso 1 1 calc R U . . .
H28C H 0.453557 0.159955 0.569604 0.200 Uiso 1 1 calc R U . . .
C29 C 0.4240(10) 0.0117(6) 0.5789(4) 0.212(9) Uani 1 1 d . . . . .
H29A H 0.373997 0.019367 0.586640 0.318 Uiso 1 1 calc R U . . .
H29B H 0.450332 -0.023104 0.598338 0.318 Uiso 1 1 calc R U . . .
H29C H 0.415464 0.001526 0.544654 0.318 Uiso 1 1 calc R U . . .
C30 C 0.5402(7) 0.0619(9) 0.5673(4) 0.210(9) Uani 1 1 d . . . . .
H30A H 0.569351 0.024235 0.579925 0.315 Uiso 1 1 calc R U . . .
H30B H 0.574325 0.098252 0.574728 0.315 Uiso 1 1 calc R U . . .
H30C H 0.520715 0.058131 0.532308 0.315 Uiso 1 1 calc R U . . .
C31 C 0.2874(4) 0.2567(3) 0.7727(3) 0.0433(18) Uani 1 1 d . . . . .
C32 C 0.2060(4) 0.2626(3) 0.7556(3) 0.0465(19) Uani 1 1 d . . . . .
C33 C 0.1621(4) 0.2908(3) 0.7834(3) 0.055(2) Uani 1 1 d . . . . .
H33 H 0.107466 0.294423 0.771331 0.066 Uiso 1 1 calc R U . . .
C34 C 0.1965(6) 0.3135(3) 0.8281(3) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.165099 0.331786 0.847006 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2765(6) 0.3106(3) 0.8467(3) 0.058(2) Uani 1 1 d . . . . .
C36 C 0.3208(4) 0.2816(3) 0.8180(3) 0.0493(19) Uani 1 1 d . . . . .
H36 H 0.375436 0.278841 0.830064 0.059 Uiso 1 1 calc R U . . .
C37 C 0.3147(5) 0.3369(4) 0.8960(3) 0.073(2) Uani 1 1 d . . . . .
C38 C 0.3920(9) 0.3620(12) 0.8974(6) 0.336(17) Uani 1 1 d . . . . .
H38A H 0.395114 0.373076 0.864652 0.505 Uiso 1 1 calc R U . . .
H38B H 0.431414 0.330483 0.910480 0.505 Uiso 1 1 calc R U . . .
H38C H 0.401153 0.399152 0.917833 0.505 Uiso 1 1 calc R U . . .
C39 C 0.3137(12) 0.2923(6) 0.9338(4) 0.246(11) Uani 1 1 d . . . . .
H39A H 0.263786 0.270377 0.926577 0.370 Uiso 1 1 calc R U . . .
H39B H 0.320740 0.314206 0.964657 0.370 Uiso 1 1 calc R U . . .
H39C H 0.355799 0.262160 0.935907 0.370 Uiso 1 1 calc R U . . .
C40 C 0.2734(10) 0.3942(6) 0.9079(4) 0.208(8) Uani 1 1 d . . . . .
H40A H 0.282754 0.429141 0.887979 0.311 Uiso 1 1 calc R U . . .
H40B H 0.293145 0.404603 0.941986 0.311 Uiso 1 1 calc R U . . .
H40C H 0.217545 0.385918 0.901293 0.311 Uiso 1 1 calc R U . . .
C41 C 0.2442(4) 0.2063(3) 0.6926(3) 0.0427(18) Uani 1 1 d . . . . .
C42 C 0.1806(4) 0.2335(3) 0.7074(3) 0.0447(18) Uani 1 1 d . . . . .
C43 C 0.1061(5) 0.2293(3) 0.6786(3) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.063929 0.248561 0.688055 0.066 Uiso 1 1 calc R U . . .
C44 C 0.0938(4) 0.1963(4) 0.6357(3) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.042341 0.192456 0.616383 0.071 Uiso 1 1 calc R U . . .
C45 C 0.1541(5) 0.1686(3) 0.6197(3) 0.0516(19) Uani 1 1 d . . . . .
C46 C 0.2292(4) 0.1751(3) 0.6494(3) 0.0449(18) Uani 1 1 d . . . . .
H46 H 0.271449 0.157241 0.639208 0.054 Uiso 1 1 calc R U . . .
C47 C 0.1406(5) 0.1336(4) 0.5711(3) 0.066(2) Uani 1 1 d . . . . .
C48 C 0.1699(6) 0.0670(4) 0.5795(3) 0.107(3) Uani 1 1 d . . . . .
H48A H 0.165197 0.046201 0.548464 0.160 Uiso 1 1 calc R U . . .
H48B H 0.138969 0.044506 0.598159 0.160 Uiso 1 1 calc R U . . .
H48C H 0.224486 0.067275 0.597434 0.160 Uiso 1 1 calc R U . . .
C49 C 0.1879(6) 0.1650(5) 0.5396(3) 0.113(3) Uani 1 1 d . . . . .
H49A H 0.168846 0.207508 0.531901 0.169 Uiso 1 1 calc R U . . .
H49B H 0.182405 0.141243 0.509656 0.169 Uiso 1 1 calc R U . . .
H49C H 0.242722 0.166280 0.556894 0.169 Uiso 1 1 calc R U . . .
C50 C 0.0563(6) 0.1339(6) 0.5430(4) 0.143(5) Uani 1 1 d . . . . .
H50A H 0.039304 0.176899 0.535265 0.215 Uiso 1 1 calc R U . . .
H50B H 0.024059 0.114722 0.562428 0.215 Uiso 1 1 calc R U . . .
H50C H 0.051024 0.110198 0.513070 0.215 Uiso 1 1 calc R U . . .
O51 O 0.0966(3) -0.0159(2) 0.7053(2) 0.0729(15) Uani 1 1 d . . . . .
C52 C 0.0220(5) -0.0157(4) 0.6722(3) 0.075(2) Uani 1 1 d . . . . .
H52A H 0.027495 -0.020056 0.638782 0.090 Uiso 1 1 calc R U . . .
H52B H -0.005389 0.023884 0.674778 0.090 Uiso 1 1 calc R U . . .
C53 C -0.0229(5) -0.0699(4) 0.6852(4) 0.082(3) Uani 1 1 d . . . . .
H53A H -0.078127 -0.058864 0.681667 0.098 Uiso 1 1 calc R U . . .
H53B H -0.019759 -0.106570 0.664744 0.098 Uiso 1 1 calc R U . . .
C54 C 0.0167(6) -0.0822(4) 0.7366(4) 0.086(3) Uani 1 1 d . . . . .
H54A H 0.010460 -0.126143 0.745407 0.103 Uiso 1 1 calc R U . . .
H54B H -0.003278 -0.054590 0.758565 0.103 Uiso 1 1 calc R U . . .
C55 C 0.0996(5) -0.0677(4) 0.7378(3) 0.083(3) Uani 1 1 d . . . . .
H55A H 0.128561 -0.056256 0.770751 0.100 Uiso 1 1 calc R U . . .
H55B H 0.125212 -0.103974 0.726889 0.100 Uiso 1 1 calc R U . . .
O61 O 0.1916(4) 0.0868(3) 0.8272(2) 0.0856(17) Uani 1 1 d . . . . .
C62 C 0.1646(6) 0.0441(5) 0.8576(4) 0.115(4) Uani 1 1 d . . . . .
H62A H 0.184364 0.001603 0.854330 0.138 Uiso 1 1 calc R U . . .
H62B H 0.107196 0.042952 0.849616 0.138 Uiso 1 1 calc R U . . .
C63 C 0.1956(13) 0.0682(7) 0.9066(5) 0.205(9) Uani 1 1 d . . . . .
H63A H 0.152228 0.078177 0.921515 0.246 Uiso 1 1 calc R U . . .
H63B H 0.228313 0.036018 0.926587 0.246 Uiso 1 1 calc R U . . .
C64 C 0.2406(10) 0.1227(8) 0.9052(6) 0.186(6) Uani 1 1 d . . . . .
H64A H 0.224123 0.157222 0.923392 0.223 Uiso 1 1 calc R U . . .
H64B H 0.296542 0.114510 0.918591 0.223 Uiso 1 1 calc R U . . .
C65 C 0.2252(10) 0.1370(6) 0.8553(5) 0.181(7) Uani 1 1 d . . . . .
H65A H 0.189922 0.173264 0.848343 0.218 Uiso 1 1 calc R U . . .
H65B H 0.274355 0.148359 0.846940 0.218 Uiso 1 1 calc R U . . .
O71 O 0.3010(3) 0.0462(2) 0.7431(2) 0.0749(16) Uani 1 1 d . . . . .
C72 C 0.3395(6) 0.0108(4) 0.7853(4) 0.101(3) Uani 1 1 d . . . . .
H72A H 0.302486 -0.000526 0.804837 0.121 Uiso 1 1 calc R U . . .
H72B H 0.382628 0.035038 0.805664 0.121 Uiso 1 1 calc R U . . .
C73 C 0.3702(8) -0.0475(5) 0.7656(6) 0.153(5) Uani 1 1 d . . . . .
H73A H 0.421536 -0.059347 0.786029 0.184 Uiso 1 1 calc R U . . .
H73B H 0.333920 -0.082773 0.764352 0.184 Uiso 1 1 calc R U . . .
C74 C 0.3767(6) -0.0304(5) 0.7158(5) 0.120(4) Uani 1 1 d . . . . .
H74A H 0.370636 -0.067302 0.694529 0.144 Uiso 1 1 calc R U . . .
H74B H 0.426786 -0.009794 0.716482 0.144 Uiso 1 1 calc R U . . .
C75 C 0.3095(6) 0.0141(5) 0.7004(4) 0.103(3) Uani 1 1 d . . . . .
H75A H 0.319990 0.044248 0.676562 0.123 Uiso 1 1 calc R U . . .
H75B H 0.261376 -0.008987 0.685514 0.123 Uiso 1 1 calc R U . . .
C81 C 0.1097(16) 0.3856(15) 0.6167(12) 0.411(18) Uiso 1 1 d D . . . .
H81A H 0.079938 0.347885 0.619251 0.617 Uiso 1 1 calc R U . . .
H81B H 0.088262 0.405629 0.585487 0.617 Uiso 1 1 calc R U . . .
H81C H 0.106640 0.414433 0.642679 0.617 Uiso 1 1 calc R U . . .
C82 C 0.1951(15) 0.3681(12) 0.6206(8) 0.288(11) Uiso 1 1 d D . . . .
H82A H 0.204099 0.339510 0.648566 0.345 Uiso 1 1 calc R U . . .
H82B H 0.220788 0.407361 0.634065 0.345 Uiso 1 1 calc R U . . .
C83 C 0.2555(14) 0.3430(14) 0.5947(10) 0.364(15) Uiso 1 1 d D . . . .
H83A H 0.227453 0.341233 0.560275 0.437 Uiso 1 1 calc R U . . .
H83B H 0.263531 0.299064 0.605306 0.437 Uiso 1 1 calc R U . . .
C84 C 0.3375(14) 0.3668(12) 0.5942(9) 0.300(11) Uiso 1 1 d D . . . .
H84A H 0.328566 0.401945 0.571099 0.360 Uiso 1 1 calc R U . . .
H84B H 0.357785 0.385715 0.626392 0.360 Uiso 1 1 calc R U . . .
C85 C 0.4067(15) 0.3308(12) 0.5838(9) 0.305(12) Uiso 1 1 d D . . . .
H85A H 0.401460 0.324432 0.548861 0.366 Uiso 1 1 calc R U . . .
H85B H 0.415427 0.290375 0.600843 0.366 Uiso 1 1 calc R U . . .
C86 C 0.4699(16) 0.3795(14) 0.6056(11) 0.396(17) Uiso 1 1 d D . . . .
H86A H 0.520546 0.364524 0.602295 0.595 Uiso 1 1 calc R U . . .
H86B H 0.457719 0.419114 0.588428 0.595 Uiso 1 1 calc R U . . .
H86C H 0.471504 0.385502 0.639732 0.595 Uiso 1 1 calc R U . . .
K1A K 0.71313(11) 0.13609(10) 0.79589(7) 0.0904(7) Uani 1 1 d . . . . .
B1A B 0.9350(4) 0.2079(4) 0.7573(3) 0.048(2) Uani 1 1 d . . . . .
B2A B 0.8847(5) 0.0918(4) 0.7589(3) 0.050(2) Uani 1 1 d . . . . .
O1A O 0.8627(2) 0.16377(18) 0.75748(14) 0.0441(12) Uani 1 1 d . . . . .
H1AA H 0.833793 0.167470 0.723332 0.053 Uiso 1 1 d R U . . .
C1A C 0.9972(4) 0.1570(3) 0.7495(3) 0.053(2) Uani 1 1 d . . . . .
H1AB H 0.993975 0.151414 0.714695 0.064 Uiso 1 1 calc R U . . .
H1AC H 1.050483 0.170570 0.765535 0.064 Uiso 1 1 calc R U . . .
C2A C 0.9780(4) 0.0968(3) 0.7712(3) 0.059(2) Uani 1 1 d . . . . .
H2AA H 0.999704 0.096961 0.806509 0.070 Uiso 1 1 calc R U . . .
H2AB H 1.000096 0.061027 0.757272 0.070 Uiso 1 1 calc R U . . .
C11A C 0.9132(4) 0.2627(3) 0.7172(3) 0.0442(18) Uani 1 1 d . . . . .
C12A C 0.9288(4) 0.3208(4) 0.7402(3) 0.0493(19) Uani 1 1 d . . . . .
C13A C 0.9229(4) 0.3747(4) 0.7131(4) 0.066(2) Uani 1 1 d . . . . .
H13A H 0.934288 0.413697 0.728868 0.079 Uiso 1 1 calc R U . . .
C14A C 0.9008(5) 0.3726(4) 0.6635(4) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.897846 0.410225 0.645685 0.083 Uiso 1 1 calc R U . . .
C15A C 0.8825(4) 0.3163(4) 0.6388(3) 0.057(2) Uani 1 1 d . . . . .
C16A C 0.8907(4) 0.2621(3) 0.6675(3) 0.053(2) Uani 1 1 d . . . . .
H16A H 0.880195 0.223027 0.651685 0.063 Uiso 1 1 calc R U . . .
C17A C 0.8574(5) 0.3140(4) 0.5835(3) 0.071(2) Uani 1 1 d . . . . .
C18A C 0.7724(5) 0.2920(5) 0.5681(3) 0.101(3) Uani 1 1 d . . . . .
H18D H 0.739559 0.320208 0.581499 0.151 Uiso 1 1 calc R U . . .
H18E H 0.768349 0.249734 0.580180 0.151 Uiso 1 1 calc R U . . .
H18F H 0.755102 0.292129 0.532877 0.151 Uiso 1 1 calc R U . . .
C19A C 0.9083(6) 0.2686(5) 0.5644(3) 0.108(3) Uani 1 1 d . . . . .
H19D H 0.894650 0.269887 0.529070 0.162 Uiso 1 1 calc R U . . .
H19E H 0.900056 0.226369 0.575179 0.162 Uiso 1 1 calc R U . . .
H19F H 0.962878 0.280197 0.576494 0.162 Uiso 1 1 calc R U . . .
C20A C 0.8613(6) 0.3777(5) 0.5598(3) 0.115(4) Uani 1 1 d . . . . .
H20D H 0.833363 0.408586 0.574309 0.173 Uiso 1 1 calc R U . . .
H20E H 0.837464 0.374677 0.525176 0.173 Uiso 1 1 calc R U . . .
H20F H 0.915697 0.390373 0.564707 0.173 Uiso 1 1 calc R U . . .
C21A C 0.9574(4) 0.2499(3) 0.8060(3) 0.0465(19) Uani 1 1 d . . . . .
C22A C 0.9531(4) 0.3137(4) 0.7928(3) 0.052(2) Uani 1 1 d . . . . .
C23A C 0.9741(5) 0.3593(4) 0.8279(4) 0.069(2) Uani 1 1 d . . . . .
H23A H 0.971845 0.402075 0.819148 0.083 Uiso 1 1 calc R U . . .
C24A C 0.9980(5) 0.3421(5) 0.8754(4) 0.078(3) Uani 1 1 d . . . . .
H24A H 1.011144 0.373783 0.899105 0.094 Uiso 1 1 calc R U . . .
C25A C 1.0038(4) 0.2799(5) 0.8903(3) 0.065(2) Uani 1 1 d . . . . .
C26A C 0.9825(4) 0.2348(4) 0.8543(3) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.985388 0.192123 0.863291 0.071 Uiso 1 1 calc R U . . .
C27A C 1.0310(5) 0.2619(5) 0.9441(3) 0.083(3) Uani 1 1 d . . . . .
C28A C 1.0737(11) 0.2010(7) 0.9498(4) 0.212(9) Uani 1 1 d . . . . .
H28D H 1.108783 0.199943 0.928167 0.318 Uiso 1 1 calc R U . . .
H28E H 1.036361 0.166728 0.941876 0.318 Uiso 1 1 calc R U . . .
H28F H 1.103863 0.196631 0.983225 0.318 Uiso 1 1 calc R U . . .
C29A C 0.9640(7) 0.2588(8) 0.9653(4) 0.180(7) Uani 1 1 d . . . . .
H29D H 0.935143 0.298098 0.959354 0.270 Uiso 1 1 calc R U . . .
H29E H 0.981845 0.251902 1.000089 0.270 Uiso 1 1 calc R U . . .
H29F H 0.930138 0.224414 0.950671 0.270 Uiso 1 1 calc R U . . .
C30A C 1.0869(8) 0.3082(6) 0.9733(4) 0.179(7) Uani 1 1 d . . . . .
H30D H 1.059096 0.346683 0.976904 0.269 Uiso 1 1 calc R U . . .
H30E H 1.127992 0.317448 0.956839 0.269 Uiso 1 1 calc R U . . .
H30F H 1.109971 0.290704 1.005196 0.269 Uiso 1 1 calc R U . . .
C31A C 0.8375(4) 0.0553(3) 0.7112(3) 0.0467(19) Uani 1 1 d . . . . .
C32A C 0.7960(4) 0.0053(3) 0.7253(3) 0.0435(18) Uani 1 1 d . . . . .
C33A C 0.7535(4) -0.0343(3) 0.6899(3) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.726192 -0.068472 0.699036 0.065 Uiso 1 1 calc R U . . .
C34A C 0.7506(4) -0.0245(4) 0.6414(3) 0.057(2) Uani 1 1 d . . . . .
H34A H 0.721284 -0.052035 0.617931 0.069 Uiso 1 1 calc R U . . .
C35A C 0.7898(4) 0.0250(4) 0.6269(3) 0.053(2) Uani 1 1 d . . . . .
C36A C 0.8329(4) 0.0640(3) 0.6629(3) 0.053(2) Uani 1 1 d . . . . .
H36A H 0.860272 0.097961 0.653544 0.063 Uiso 1 1 calc R U . . .
C37A C 0.7893(4) 0.0360(4) 0.5735(3) 0.066(2) Uani 1 1 d . . . . .
C38A C 0.7586(6) 0.1015(5) 0.5590(3) 0.100(3) Uani 1 1 d . . . . .
H38D H 0.706518 0.105846 0.564572 0.149 Uiso 1 1 calc R U . . .
H38E H 0.756172 0.108210 0.524807 0.149 Uiso 1 1 calc R U . . .
H38F H 0.793358 0.132282 0.578370 0.149 Uiso 1 1 calc R U . . .
C39A C 0.8700(5) 0.0286(5) 0.5661(3) 0.093(3) Uani 1 1 d . . . . .
H39D H 0.887165 -0.014583 0.572890 0.139 Uiso 1 1 calc R U . . .
H39E H 0.905561 0.056635 0.587921 0.139 Uiso 1 1 calc R U . . .
H39F H 0.869742 0.038826 0.532685 0.139 Uiso 1 1 calc R U . . .
C40A C 0.7364(5) -0.0098(5) 0.5393(3) 0.093(3) Uani 1 1 d . . . . .
H40D H 0.755295 -0.052368 0.546809 0.139 Uiso 1 1 calc R U . . .
H40E H 0.736785 0.000154 0.505928 0.139 Uiso 1 1 calc R U . . .
H40F H 0.683296 -0.006307 0.543349 0.139 Uiso 1 1 calc R U . . .
C41A C 0.8519(4) 0.0550(3) 0.7989(3) 0.0475(19) Uani 1 1 d . . . . .
C42A C 0.8054(4) 0.0052(3) 0.7773(3) 0.0447(18) Uani 1 1 d . . . . .
C43A C 0.7754(4) -0.0356(3) 0.8058(3) 0.059(2) Uani 1 1 d . . . . .
H43A H 0.744572 -0.069841 0.791278 0.071 Uiso 1 1 calc R U . . .
C44A C 0.7899(5) -0.0269(4) 0.8548(3) 0.071(2) Uani 1 1 d . . . . .
H44A H 0.768491 -0.055450 0.873478 0.085 Uiso 1 1 calc R U . . .
C45A C 0.8346(5) 0.0220(4) 0.8779(3) 0.074(2) Uani 1 1 d . . . . .
C46A C 0.8649(4) 0.0620(4) 0.8483(3) 0.063(2) Uani 1 1 d . . . . .
H46A H 0.896291 0.095839 0.863029 0.076 Uiso 1 1 calc R U . . .
C47A C 0.8519(7) 0.0357(6) 0.9327(3) 0.111(4) Uani 1 1 d . . . . .
C48A C 0.8129(8) 0.1010(7) 0.9394(4) 0.145(5) Uani 1 1 d . . . . .
H48D H 0.835022 0.133637 0.922743 0.218 Uiso 1 1 calc R U . . .
H48E H 0.823009 0.111006 0.973734 0.218 Uiso 1 1 calc R U . . .
H48F H 0.756808 0.098523 0.925673 0.218 Uiso 1 1 calc R U . . .
C49A C 0.9377(7) 0.0464(6) 0.9527(3) 0.140(5) Uani 1 1 d . . . . .
H49D H 0.954775 0.081354 0.935877 0.210 Uiso 1 1 calc R U . . .
H49E H 0.966327 0.008742 0.948191 0.210 Uiso 1 1 calc R U . . .
H49F H 0.947612 0.055909 0.987196 0.210 Uiso 1 1 calc R U . . .
C50A C 0.8215(10) -0.0121(8) 0.9594(4) 0.243(11) Uani 1 1 d . . . . .
H50D H 0.766233 -0.018588 0.944666 0.365 Uiso 1 1 calc R U . . .
H50E H 0.828126 0.001336 0.992914 0.365 Uiso 1 1 calc R U . . .
H50F H 0.849748 -0.051163 0.958653 0.365 Uiso 1 1 calc R U . . .
O51A O 0.7155(3) 0.2043(3) 0.7170(2) 0.0811(17) Uani 1 1 d . . . . .
C52A C 0.6744(6) 0.1857(5) 0.6697(4) 0.105(3) Uani 1 1 d . . . . .
H52C H 0.642424 0.148396 0.671260 0.126 Uiso 1 1 calc R U . . .
H52D H 0.711211 0.175938 0.649707 0.126 Uiso 1 1 calc R U . . .
C53A C 0.6239(6) 0.2398(5) 0.6489(4) 0.108(3) Uani 1 1 d . . . . .
H53C H 0.618546 0.243069 0.613717 0.130 Uiso 1 1 calc R U . . .
H53D H 0.571650 0.235897 0.655123 0.130 Uiso 1 1 calc R U . . .
C54A C 0.6661(9) 0.2947(5) 0.6746(5) 0.148(5) Uani 1 1 d . . . . .
H54C H 0.702581 0.311830 0.656683 0.177 Uiso 1 1 calc R U . . .
H54D H 0.629100 0.327775 0.678230 0.177 Uiso 1 1 calc R U . . .
C55A C 0.7083(5) 0.2714(4) 0.7218(4) 0.102(3) Uani 1 1 d . . . . .
H55C H 0.760200 0.290928 0.731578 0.123 Uiso 1 1 calc R U . . .
H55D H 0.679355 0.281062 0.746494 0.123 Uiso 1 1 calc R U . . .
O61A O 0.7166(4) 0.2408(3) 0.8441(2) 0.106(2) Uani 1 1 d . . . . .
C62A C 0.6509(7) 0.2715(7) 0.8525(5) 0.161(6) Uani 1 1 d . . . . .
H62C H 0.612412 0.240430 0.857477 0.193 Uiso 1 1 calc R U . . .
H62D H 0.626460 0.297279 0.824178 0.193 Uiso 1 1 calc R U . . .
C63A C 0.6744(7) 0.3104(6) 0.8946(4) 0.123(4) Uani 1 1 d . . . . .
H63C H 0.647594 0.298069 0.919706 0.147 Uiso 1 1 calc R U . . .
H63D H 0.663161 0.354808 0.886362 0.147 Uiso 1 1 calc R U . . .
C64A C 0.7605(7) 0.2994(6) 0.9112(5) 0.131(4) Uani 1 1 d . . . . .
H64C H 0.788732 0.338126 0.923395 0.157 Uiso 1 1 calc R U . . .
H64D H 0.772665 0.266986 0.936612 0.157 Uiso 1 1 calc R U . . .
C65A C 0.7791(6) 0.2779(6) 0.8659(4) 0.125(4) Uani 1 1 d . . . . .
H65C H 0.784384 0.313649 0.845116 0.150 Uiso 1 1 calc R U . . .
H65D H 0.827995 0.253584 0.872894 0.150 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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
O61 K1 O51 101.7(2) . . ?
O61 K1 O71 81.71(19) . . ?
O51 K1 O71 87.91(16) . . ?
O61 K1 C42 107.3(2) . . ?
O51 K1 C42 150.4(2) . . ?
O71 K1 C42 102.17(18) . . ?
O61 K1 C41 113.6(2) . . ?
O51 K1 C41 139.31(19) . . ?
O71 K1 C41 78.12(17) . . ?
C42 K1 C41 26.14(16) . . ?
O61 K1 C1A 83.18(18) . 1_455 ?
O51 K1 C1A 96.89(17) . 1_455 ?
O71 K1 C1A 164.8(2) . 1_455 ?
C42 K1 C1A 80.67(19) . 1_455 ?
C41 K1 C1A 106.55(18) . 1_455 ?
O61 K1 C43 121.7(2) . . ?
O51 K1 C43 128.5(2) . . ?
O71 K1 C43 122.24(18) . . ?
C42 K1 C43 25.09(17) . . ?
C41 K1 C43 44.50(17) . . ?
C1A K1 C43 65.25(18) 1_455 . ?
O61 K1 C46 135.0(2) . . ?
O51 K1 C46 115.91(19) . . ?
O71 K1 C46 76.19(17) . . ?
C42 K1 C46 42.97(17) . . ?
C41 K1 C46 23.67(15) . . ?
C1A K1 C46 114.00(17) 1_455 . ?
C43 K1 C46 49.21(17) . . ?
O61 K1 C44 145.4(2) . . ?
O51 K1 C44 108.1(2) . . ?
O71 K1 C44 116.05(19) . . ?
C42 K1 C44 42.45(19) . . ?
C41 K1 C44 49.31(18) . . ?
C1A K1 C44 76.23(19) 1_455 . ?
C43 K1 C44 23.73(17) . . ?
C46 K1 C44 40.65(16) . . ?
O61 K1 C52 114.5(2) . . ?
O51 K1 C52 21.70(16) . . ?
O71 K1 C52 106.68(18) . . ?
C42 K1 C52 131.7(2) . . ?
C41 K1 C52 131.9(2) . . ?
C1A K1 C52 81.27(19) 1_455 . ?
C43 K1 C52 107.8(2) . . ?
C46 K1 C52 109.2(2) . . ?
C44 K1 C52 89.7(2) . . ?
O1 B1 C11 110.4(5) . . ?
O1 B1 C1 99.3(5) . . ?
C11 B1 C1 120.0(6) . . ?
O1 B1 C21 112.1(5) . . ?
C11 B1 C21 99.8(5) . . ?
C1 B1 C21 115.6(6) . . ?
O1 B2 C31 110.8(6) . . ?
O1 B2 C2 99.3(5) . . ?
C31 B2 C2 117.3(6) . . ?
O1 B2 C41 112.3(5) . . ?
C31 B2 C41 99.9(6) . . ?
C2 B2 C41 117.7(6) . . ?
B1 O1 B2 114.6(5) . . ?
B1 O1 H1 111.9 . . ?
B2 O1 H1 110.5 . . ?
C2 C1 B1 104.5(5) . . ?
C2 C1 H1A 110.8 . . ?
B1 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
B1 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 B2 104.5(5) . . ?
C1 C2 H2A 110.8 . . ?
B2 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
B2 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C16 C11 C12 117.0(6) . . ?
C16 C11 B1 133.7(7) . . ?
C12 C11 B1 109.3(6) . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 C22 128.3(7) . . ?
C11 C12 C22 111.0(6) . . ?
C13 C12 K1A 81.3(5) . . ?
C11 C12 K1A 111.1(4) . . ?
C22 C12 K1A 83.3(4) . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 K1A 115.9(6) . . ?
C12 C13 K1A 73.0(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
K1A C13 H13 81.7 . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 116.7(7) . . ?
C14 C15 C17 122.4(8) . . ?
C16 C15 C17 120.9(8) . . ?
C11 C16 C15 123.9(7) . . ?
C11 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C19 C17 C20 114.7(10) . . ?
C19 C17 C15 111.6(8) . . ?
C20 C17 C15 112.6(8) . . ?
C19 C17 C18 110.5(11) . . ?
C20 C17 C18 99.2(10) . . ?
C15 C17 C18 107.5(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.2(6) . . ?
C26 C21 B1 132.9(6) . . ?
C22 C21 B1 107.9(6) . . ?
C23 C22 C21 119.3(7) . . ?
C23 C22 C12 129.2(7) . . ?
C21 C22 C12 111.4(6) . . ?
C23 C22 K1A 87.2(4) . . ?
C21 C22 K1A 118.2(4) . . ?
C12 C22 K1A 70.0(4) . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 K1A 130.1(4) . . ?
C22 C23 K1A 69.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
K1A C23 H23 73.5 . . ?
C25 C24 C23 121.7(6) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 117.4(6) . . ?
C24 C25 C27 119.8(7) . . ?
C26 C25 C27 122.8(7) . . ?
C21 C26 C25 122.3(6) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C30 C27 C28 109.3(9) . . ?
C30 C27 C29 107.9(11) . . ?
C28 C27 C29 105.1(9) . . ?
C30 C27 C25 112.1(7) . . ?
C28 C27 C25 114.1(7) . . ?
C29 C27 C25 107.9(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.1(6) . . ?
C36 C31 B2 132.6(7) . . ?
C32 C31 B2 110.3(6) . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 C42 129.4(7) . . ?
C31 C32 C42 109.8(6) . . ?
C34 C33 C32 120.5(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 121.7(7) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 117.2(7) . . ?
C34 C35 C37 121.5(8) . . ?
C36 C35 C37 121.2(8) . . ?
C31 C36 C35 122.6(7) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C39 C37 C38 113.9(14) . . ?
C39 C37 C40 106.0(10) . . ?
C38 C37 C40 101.4(12) . . ?
C39 C37 C35 111.4(7) . . ?
C38 C37 C35 111.4(7) . . ?
C40 C37 C35 112.2(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.2(6) . . ?
C46 C41 B2 133.4(6) . . ?
C42 C41 B2 108.3(6) . . ?
C46 C41 K1 87.4(4) . . ?
C42 C41 K1 72.4(3) . . ?
B2 C41 K1 109.1(4) . . ?
C43 C42 C41 120.7(7) . . ?
C43 C42 C32 127.8(7) . . ?
C41 C42 C32 111.5(7) . . ?
C43 C42 K1 84.1(4) . . ?
C41 C42 K1 81.4(4) . . ?
C32 C42 K1 102.7(4) . . ?
C42 C43 C44 118.8(7) . . ?
C42 C43 K1 70.8(4) . . ?
C44 C43 K1 86.3(4) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
K1 C43 H43 112.7 . . ?
C43 C44 C45 122.7(7) . . ?
C43 C44 K1 69.9(4) . . ?
C45 C44 K1 83.2(4) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
K1 C44 H44 118.7 . . ?
C44 C45 C46 116.8(7) . . ?
C44 C45 C47 122.6(7) . . ?
C46 C45 C47 120.6(7) . . ?
C41 C46 C45 122.8(6) . . ?
C41 C46 K1 69.0(4) . . ?
C45 C46 K1 84.2(4) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
K1 C46 H46 118.8 . . ?
C50 C47 C48 110.1(8) . . ?
C50 C47 C49 107.2(8) . . ?
C48 C47 C49 107.0(8) . . ?
C50 C47 C45 113.0(7) . . ?
C48 C47 C45 110.1(6) . . ?
C49 C47 C45 109.2(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 O51 C55 108.2(6) . . ?
C52 O51 K1 114.7(4) . . ?
C55 O51 K1 124.4(5) . . ?
O51 C52 C53 107.2(7) . . ?
O51 C52 K1 43.6(3) . . ?
C53 C52 K1 138.1(6) . . ?
O51 C52 H52A 110.3 . . ?
C53 C52 H52A 110.3 . . ?
K1 C52 H52A 108.9 . . ?
O51 C52 H52B 110.3 . . ?
C53 C52 H52B 110.3 . . ?
K1 C52 H52B 69.9 . . ?
H52A C52 H52B 108.5 . . ?
C54 C53 C52 103.1(7) . . ?
C54 C53 H53A 111.1 . . ?
C52 C53 H53A 111.1 . . ?
C54 C53 H53B 111.1 . . ?
C52 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
C53 C54 C55 102.2(7) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
O51 C55 C54 105.3(7) . . ?
O51 C55 H55A 110.7 . . ?
C54 C55 H55A 110.7 . . ?
O51 C55 H55B 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
C65 O61 C62 107.8(8) . . ?
C65 O61 K1 119.8(6) . . ?
C62 O61 K1 130.0(6) . . ?
O61 C62 C63 104.6(9) . . ?
O61 C62 H62A 110.8 . . ?
C63 C62 H62A 110.8 . . ?
O61 C62 H62B 110.8 . . ?
C63 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 110.1(11) . . ?
C64 C63 H63A 109.6 . . ?
C62 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C63 103.5(12) . . ?
C65 C64 H64A 111.1 . . ?
C63 C64 H64A 111.1 . . ?
C65 C64 H64B 111.1 . . ?
C63 C64 H64B 111.1 . . ?
H64A C64 H64B 109.0 . . ?
O61 C65 C64 111.5(10) . . ?
O61 C65 H65A 109.3 . . ?
C64 C65 H65A 109.3 . . ?
O61 C65 H65B 109.3 . . ?
C64 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
C75 O71 C72 109.3(7) . . ?
C75 O71 K1 112.2(5) . . ?
C72 O71 K1 122.9(5) . . ?
O71 C72 C73 105.0(9) . . ?
O71 C72 H72A 110.7 . . ?
C73 C72 H72A 110.7 . . ?
O71 C72 H72B 110.7 . . ?
C73 C72 H72B 110.7 . . ?
H72A C72 H72B 108.8 . . ?
C74 C73 C72 105.5(9) . . ?
C74 C73 H73A 110.6 . . ?
C72 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
C72 C73 H73B 110.6 . . ?
H73A C73 H73B 108.8 . . ?
C73 C74 C75 101.3(9) . . ?
C73 C74 H74A 111.5 . . ?
C75 C74 H74A 111.5 . . ?
C73 C74 H74B 111.5 . . ?
C75 C74 H74B 111.5 . . ?
H74A C74 H74B 109.3 . . ?
O71 C75 C74 106.9(9) . . ?
O71 C75 H75A 110.3 . . ?
C74 C75 H75A 110.3 . . ?
O71 C75 H75B 110.3 . . ?
C74 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81 C82 C83 147(3) . . ?
C81 C82 H82A 100.1 . . ?
C83 C82 H82A 100.1 . . ?
C81 C82 H82B 100.1 . . ?
C83 C82 H82B 100.1 . . ?
H82A C82 H82B 104.2 . . ?
C82 C83 C84 131(3) . . ?
C82 C83 H83A 104.6 . . ?
C84 C83 H83A 104.6 . . ?
C82 C83 H83B 104.6 . . ?
C84 C83 H83B 104.6 . . ?
H83A C83 H83B 105.7 . . ?
C85 C84 C83 129(2) . . ?
C85 C84 H84A 105.0 . . ?
C83 C84 H84A 105.0 . . ?
C85 C84 H84B 105.0 . . ?
C83 C84 H84B 105.0 . . ?
H84A C84 H84B 105.8 . . ?
C84 C85 C86 96.8(19) . . ?
C84 C85 H85A 112.4 . . ?
C86 C85 H85A 112.4 . . ?
C84 C85 H85B 112.4 . . ?
C86 C85 H85B 112.4 . . ?
H85A C85 H85B 110.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O61A K1A O51A 88.4(2) . . ?
O61A K1A C41A 124.5(2) . . ?
O51A K1A C41A 99.18(18) . . ?
O61A K1A C12 101.6(2) . . ?
O51A K1A C12 114.37(19) . . ?
C41A K1A C12 123.4(2) . . ?
O61A K1A C13 105.2(2) . . ?
O51A K1A C13 139.0(2) . . ?
C41A K1A C13 103.8(2) . . ?
C12 K1A C13 25.78(18) . . ?
O61A K1A O1A 96.12(18) . . ?
O51A K1A O1A 54.80(14) . . ?
C41A K1A O1A 50.74(16) . . ?
C12 K1A O1A 159.11(17) . . ?
C13 K1A O1A 153.92(18) . . ?
O61A K1A C46A 105.8(2) . . ?
O51A K1A C46A 118.9(2) . . ?
C41A K1A C46A 25.69(18) . . ?
C12 K1A C46A 119.8(2) . . ?
C13 K1A C46A 94.8(2) . . ?
O1A K1A C46A 64.57(18) . . ?
O61A K1A C22 117.0(2) . . ?
O51A K1A C22 91.91(18) . . ?
C41A K1A C22 117.6(2) . . ?
C12 K1A C22 26.72(17) . . ?
C13 K1A C22 47.4(2) . . ?
O1A K1A C22 133.07(16) . . ?
C46A K1A C22 127.8(2) . . ?
O61A K1A C42A 148.0(2) . . ?
O51A K1A C42A 102.37(18) . . ?
C41A K1A C42A 24.61(16) . . ?
C12 K1A C42A 101.1(2) . . ?
C13 K1A C42A 86.4(2) . . ?
O1A K1A C42A 67.66(15) . . ?
C46A K1A C42A 42.71(18) . . ?
C22 K1A C42A 92.98(19) . . ?
O61A K1A C23 140.0(2) . . ?
O51A K1A C23 86.87(18) . . ?
C41A K1A C23 95.5(2) . . ?
C12 K1A C23 46.24(19) . . ?
C13 K1A C23 57.8(2) . . ?
O1A K1A C23 112.93(16) . . ?
C46A K1A C23 111.3(2) . . ?
C22 K1A C23 23.81(16) . . ?
C42A K1A C23 71.40(18) . . ?
O61A K1A B2A 117.9(2) . . ?
O51A K1A B2A 73.18(18) . . ?
C41A K1A B2A 26.45(19) . . ?
C12 K1A B2A 140.3(2) . . ?
C13 K1A B2A 127.6(2) . . ?
O1A K1A B2A 26.32(15) . . ?
C46A K1A B2A 47.3(2) . . ?
C22 K1A B2A 122.25(19) . . ?
C42A K1A B2A 41.42(18) . . ?
C23 K1A B2A 98.56(19) . . ?
O1A B1A C1A 100.3(5) . . ?
O1A B1A C11A 112.3(6) . . ?
C1A B1A C11A 116.6(6) . . ?
O1A B1A C21A 110.9(5) . . ?
C1A B1A C21A 117.5(6) . . ?
C11A B1A C21A 99.8(6) . . ?
O1A B2A C41A 111.5(6) . . ?
O1A B2A C2A 100.0(5) . . ?
C41A B2A C2A 114.1(6) . . ?
O1A B2A C31A 111.9(6) . . ?
C41A B2A C31A 99.2(6) . . ?
C2A B2A C31A 120.6(6) . . ?
O1A B2A K1A 62.0(3) . . ?
C41A B2A K1A 56.1(3) . . ?
C2A B2A K1A 145.1(5) . . ?
C31A B2A K1A 94.3(4) . . ?
B2A O1A B1A 112.6(5) . . ?
B2A O1A K1A 91.7(3) . . ?
B1A O1A K1A 148.8(3) . . ?
B2A O1A H1AA 99.7 . . ?
B1A O1A H1AA 100.0 . . ?
K1A O1A H1AA 94.6 . . ?
C2A C1A B1A 107.0(5) . . ?
C2A C1A K1 90.7(4) . 1_655 ?
B1A C1A K1 160.8(4) . 1_655 ?
C2A C1A H1AB 110.3 . . ?
B1A C1A H1AB 110.3 . . ?
K1 C1A H1AB 68.7 1_655 . ?
C2A C1A H1AC 110.3 . . ?
B1A C1A H1AC 110.3 . . ?
K1 C1A H1AC 54.9 1_655 . ?
H1AB C1A H1AC 108.6 . . ?
C1A C2A B2A 106.9(6) . . ?
C1A C2A H2AA 110.3 . . ?
B2A C2A H2AA 110.3 . . ?
C1A C2A H2AB 110.3 . . ?
B2A C2A H2AB 110.3 . . ?
H2AA C2A H2AB 108.6 . . ?
C16A C11A C12A 117.7(7) . . ?
C16A C11A B1A 132.9(7) . . ?
C12A C11A B1A 109.1(6) . . ?
C13A C12A C11A 120.0(7) . . ?
C13A C12A C22A 128.7(8) . . ?
C11A C12A C22A 111.2(7) . . ?
C14A C13A C12A 120.9(7) . . ?
C14A C13A H13A 119.5 . . ?
C12A C13A H13A 119.5 . . ?
C13A C14A C15A 121.4(7) . . ?
C13A C14A H14A 119.3 . . ?
C15A C14A H14A 119.3 . . ?
C14A C15A C16A 116.2(7) . . ?
C14A C15A C17A 121.4(8) . . ?
C16A C15A C17A 122.4(8) . . ?
C11A C16A C15A 123.7(7) . . ?
C11A C16A H16A 118.2 . . ?
C15A C16A H16A 118.2 . . ?
C19A C17A C20A 108.5(7) . . ?
C19A C17A C15A 110.0(7) . . ?
C20A C17A C15A 113.2(8) . . ?
C19A C17A C18A 109.1(8) . . ?
C20A C17A C18A 107.1(8) . . ?
C15A C17A C18A 108.8(6) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C26A C21A C22A 118.4(6) . . ?
C26A C21A B1A 132.8(7) . . ?
C22A C21A B1A 108.8(7) . . ?
C23A C22A C21A 120.1(7) . . ?
C23A C22A C12A 129.0(8) . . ?
C21A C22A C12A 110.9(7) . . ?
C24A C23A C22A 119.4(8) . . ?
C24A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C23A C24A C25A 122.8(8) . . ?
C23A C24A H24A 118.6 . . ?
C25A C24A H24A 118.6 . . ?
C26A C25A C24A 116.7(8) . . ?
C26A C25A C27A 121.7(9) . . ?
C24A C25A C27A 121.7(8) . . ?
C21A C26A C25A 122.6(7) . . ?
C21A C26A H26A 118.7 . . ?
C25A C26A H26A 118.7 . . ?
C29A C27A C28A 110.9(12) . . ?
C29A C27A C30A 107.0(10) . . ?
C28A C27A C30A 105.5(11) . . ?
C29A C27A C25A 109.6(8) . . ?
C28A C27A C25A 110.8(8) . . ?
C30A C27A C25A 113.1(8) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C36A C31A C32A 118.7(6) . . ?
C36A C31A B2A 132.3(7) . . ?
C32A C31A B2A 108.9(6) . . ?
C33A C32A C31A 118.8(7) . . ?
C33A C32A C42A 130.3(7) . . ?
C31A C32A C42A 110.8(6) . . ?
C34A C33A C32A 120.9(7) . . ?
C34A C33A H33A 119.5 . . ?
C32A C33A H33A 119.5 . . ?
C35A C34A C33A 121.0(7) . . ?
C35A C34A H34A 119.5 . . ?
C33A C34A H34A 119.5 . . ?
C34A C35A C36A 117.4(7) . . ?
C34A C35A C37A 122.1(8) . . ?
C36A C35A C37A 120.5(8) . . ?
C31A C36A C35A 123.1(7) . . ?
C31A C36A H36A 118.5 . . ?
C35A C36A H36A 118.5 . . ?
C39A C37A C38A 110.4(7) . . ?
C39A C37A C40A 107.4(7) . . ?
C38A C37A C40A 107.0(7) . . ?
C39A C37A C35A 110.2(6) . . ?
C38A C37A C35A 109.0(6) . . ?
C40A C37A C35A 112.8(7) . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C46A C41A C42A 118.0(7) . . ?
C46A C41A B2A 132.2(7) . . ?
C42A C41A B2A 109.7(6) . . ?
C46A C41A K1A 84.2(4) . . ?
C42A C41A K1A 92.2(4) . . ?
B2A C41A K1A 97.5(4) . . ?
C43A C42A C41A 119.4(7) . . ?
C43A C42A C32A 129.6(7) . . ?
C41A C42A C32A 111.0(7) . . ?
C43A C42A K1A 99.4(4) . . ?
C41A C42A K1A 63.2(4) . . ?
C32A C42A K1A 102.8(4) . . ?
C44A C43A C42A 120.7(7) . . ?
C44A C43A H43A 119.7 . . ?
C42A C43A H43A 119.7 . . ?
C43A C44A C45A 122.1(8) . . ?
C43A C44A H44A 118.9 . . ?
C45A C44A H44A 118.9 . . ?
C44A C45A C46A 115.9(8) . . ?
C44A C45A C47A 125.1(9) . . ?
C46A C45A C47A 118.9(9) . . ?
C41A C46A C45A 123.8(7) . . ?
C41A C46A K1A 70.1(4) . . ?
C45A C46A K1A 100.7(5) . . ?
C41A C46A H46A 118.1 . . ?
C45A C46A H46A 118.1 . . ?
K1A C46A H46A 99.5 . . ?
C50A C47A C49A 112.0(10) . . ?
C50A C47A C45A 112.9(9) . . ?
C49A C47A C45A 110.4(9) . . ?
C50A C47A C48A 109.2(12) . . ?
C49A C47A C48A 104.4(10) . . ?
C45A C47A C48A 107.6(8) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C50A H50D 109.5 . . ?
C47A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C47A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C52A O51A C55A 109.2(7) . . ?
C52A O51A K1A 122.2(6) . . ?
C55A O51A K1A 116.0(6) . . ?
O51A C52A C53A 106.2(8) . . ?
O51A C52A H52C 110.5 . . ?
C53A C52A H52C 110.5 . . ?
O51A C52A H52D 110.5 . . ?
C53A C52A H52D 110.5 . . ?
H52C C52A H52D 108.7 . . ?
C54A C53A C52A 103.6(9) . . ?
C54A C53A H53C 111.0 . . ?
C52A C53A H53C 111.0 . . ?
C54A C53A H53D 111.0 . . ?
C52A C53A H53D 111.0 . . ?
H53C C53A H53D 109.0 . . ?
C55A C54A C53A 105.6(9) . . ?
C55A C54A H54C 110.6 . . ?
C53A C54A H54C 110.6 . . ?
C55A C54A H54D 110.6 . . ?
C53A C54A H54D 110.6 . . ?
H54C C54A H54D 108.7 . . ?
O51A C55A C54A 106.7(8) . . ?
O51A C55A H55C 110.4 . . ?
C54A C55A H55C 110.4 . . ?
O51A C55A H55D 110.4 . . ?
C54A C55A H55D 110.4 . . ?
H55C C55A H55D 108.6 . . ?
C65A O61A C62A 105.1(8) . . ?
C65A O61A K1A 129.9(6) . . ?
C62A O61A K1A 125.0(6) . . ?
O61A C62A C63A 109.2(9) . . ?
O61A C62A H62C 109.8 . . ?
C63A C62A H62C 109.8 . . ?
O61A C62A H62D 109.8 . . ?
C63A C62A H62D 109.8 . . ?
H62C C62A H62D 108.3 . . ?
C62A C63A C64A 103.8(9) . . ?
C62A C63A H63C 111.0 . . ?
C64A C63A H63C 111.0 . . ?
C62A C63A H63D 111.0 . . ?
C64A C63A H63D 111.0 . . ?
H63C C63A H63D 109.0 . . ?
C65A C64A C63A 101.3(9) . . ?
C65A C64A H64C 111.5 . . ?
C63A C64A H64C 111.5 . . ?
C65A C64A H64D 111.5 . . ?
C63A C64A H64D 111.5 . . ?
H64C C64A H64D 109.3 . . ?
O61A C65A C64A 104.4(9) . . ?
O61A C65A H65C 110.9 . . ?
C64A C65A H65C 110.9 . . ?
O61A C65A H65D 110.9 . . ?
C64A C65A H65D 110.9 . . ?
H65C C65A H65D 108.9 . . ?
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
K1 O61 2.655(6) . ?
K1 O51 2.665(5) . ?
K1 O71 2.767(5) . ?
K1 C42 3.079(6) . ?
K1 C41 3.193(6) . ?
K1 C1A 3.224(7) 1_455 ?
K1 C43 3.242(7) . ?
K1 C46 3.417(7) . ?
K1 C44 3.444(7) . ?
K1 C52 3.511(9) . ?
B1 O1 1.566(9) . ?
B1 C11 1.601(11) . ?
B1 C1 1.619(10) . ?
B1 C21 1.645(10) . ?
B2 O1 1.577(9) . ?
B2 C31 1.611(10) . ?
B2 C2 1.625(10) . ?
B2 C41 1.632(11) . ?
O1 H1 0.9001 . ?
C1 C2 1.560(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.381(9) . ?
C11 C12 1.411(9) . ?
C12 C13 1.394(10) . ?
C12 C22 1.466(10) . ?
C12 K1A 3.064(7) . ?
C13 C14 1.373(10) . ?
C13 K1A 3.167(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(10) . ?
C15 C17 1.519(11) . ?
C16 H16 0.9500 . ?
C17 C19 1.461(14) . ?
C17 C20 1.508(14) . ?
C17 C18 1.537(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.381(9) . ?
C21 C22 1.403(9) . ?
C22 C23 1.401(9) . ?
C22 K1A 3.238(7) . ?
C23 C24 1.389(9) . ?
C23 K1A 3.466(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(9) . ?
C25 C27 1.516(10) . ?
C26 H26 0.9500 . ?
C27 C30 1.485(11) . ?
C27 C28 1.488(11) . ?
C27 C29 1.509(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.394(9) . ?
C31 C32 1.415(9) . ?
C32 C33 1.381(9) . ?
C32 C42 1.481(10) . ?
C33 C34 1.369(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.412(10) . ?
C35 C37 1.517(11) . ?
C36 H36 0.9500 . ?
C37 C39 1.448(13) . ?
C37 C38 1.467(15) . ?
C37 C40 1.512(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.374(9) . ?
C41 C42 1.423(9) . ?
C42 C43 1.382(9) . ?
C43 C44 1.389(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(9) . ?
C45 C47 1.546(10) . ?
C46 H46 0.9500 . ?
C47 C50 1.520(11) . ?
C47 C48 1.520(11) . ?
C47 C49 1.531(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O51 C52 1.429(8) . ?
O51 C55 1.442(9) . ?
C52 C53 1.506(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.493(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.497(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C65 1.390(12) . ?
O61 C62 1.424(10) . ?
C62 C63 1.471(16) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.424(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.418(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C75 1.443(10) . ?
O71 C72 1.451(10) . ?
C72 C73 1.526(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.500(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.509(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C81 C82 1.538(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.543(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.548(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.541(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.549(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
K1A O61A 2.630(7) . ?
K1A O51A 2.699(6) . ?
K1A C41A 3.001(7) . ?
K1A O1A 3.167(4) . ?
K1A C46A 3.176(8) . ?
K1A C42A 3.360(7) . ?
K1A B2A 3.586(8) . ?
B1A O1A 1.595(8) . ?
B1A C1A 1.608(10) . ?
B1A C11A 1.624(11) . ?
B1A C21A 1.626(11) . ?
B2A O1A 1.591(9) . ?
B2A C41A 1.611(11) . ?
B2A C2A 1.612(11) . ?
B2A C31A 1.621(11) . ?
O1A H1AA 0.9907 . ?
C1A C2A 1.508(9) . ?
C1A H1AB 0.9900 . ?
C1A H1AC 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C11A C16A 1.382(9) . ?
C11A C12A 1.405(9) . ?
C12A C13A 1.382(10) . ?
C12A C22A 1.470(10) . ?
C13A C14A 1.378(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.398(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.409(10) . ?
C15A C17A 1.538(11) . ?
C16A H16A 0.9500 . ?
C17A C19A 1.519(11) . ?
C17A C20A 1.534(11) . ?
C17A C18A 1.541(11) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C26A 1.383(9) . ?
C21A C22A 1.419(9) . ?
C22A C23A 1.388(10) . ?
C23A C24A 1.372(11) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.399(11) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.397(10) . ?
C25A C27A 1.546(12) . ?
C26A H26A 0.9500 . ?
C27A C29A 1.462(13) . ?
C27A C28A 1.499(15) . ?
C27A C30A 1.508(12) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C36A 1.376(9) . ?
C31A C32A 1.415(9) . ?
C32A C33A 1.396(9) . ?
C32A C42A 1.456(9) . ?
C33A C34A 1.391(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.389(10) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.402(10) . ?
C35A C37A 1.544(10) . ?
C36A H36A 0.9500 . ?
C37A C39A 1.507(10) . ?
C37A C38A 1.527(11) . ?
C37A C40A 1.536(11) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A C46A 1.384(9) . ?
C41A C42A 1.400(9) . ?
C42A C43A 1.386(9) . ?
C43A C44A 1.377(10) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.384(11) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.400(10) . ?
C45A C47A 1.551(12) . ?
C46A H46A 0.9500 . ?
C47A C50A 1.460(14) . ?
C47A C49A 1.509(14) . ?
C47A C48A 1.595(15) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
O51A C52A 1.430(10) . ?
O51A C55A 1.456(10) . ?
C52A C53A 1.500(13) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 1.490(14) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.465(13) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
O61A C65A 1.386(11) . ?
O61A C62A 1.410(12) . ?
C62A C63A 1.443(13) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.506(13) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A C65A 1.487(14) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
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
_geom_hbond_publ_flag
O1 H1 O71 0.90 1.97 2.752(6) 145.0 . yes
O1A H1AA O51A 0.99 2.21 2.732(7) 111.4 . yes
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
C11 B1 O1 B2 141.3(6) . . . . ?
C1 B1 O1 B2 14.3(7) . . . . ?
C21 B1 O1 B2 -108.3(6) . . . . ?
C31 B2 O1 B1 -113.5(6) . . . . ?
C2 B2 O1 B1 10.5(7) . . . . ?
C41 B2 O1 B1 135.8(6) . . . . ?
O1 B1 C1 C2 -34.6(6) . . . . ?
C11 B1 C1 C2 -154.9(6) . . . . ?
C21 B1 C1 C2 85.5(7) . . . . ?
B1 C1 C2 B2 43.6(6) . . . . ?
O1 B2 C2 C1 -32.4(6) . . . . ?
C31 B2 C2 C1 87.0(7) . . . . ?
C41 B2 C2 C1 -153.7(6) . . . . ?
O1 B1 C11 C16 -54.1(10) . . . . ?
C1 B1 C11 C16 60.5(10) . . . . ?
C21 B1 C11 C16 -172.2(7) . . . . ?
O1 B1 C11 C12 123.6(6) . . . . ?
C1 B1 C11 C12 -121.8(6) . . . . ?
C21 B1 C11 C12 5.5(7) . . . . ?
C16 C11 C12 C13 -0.8(10) . . . . ?
B1 C11 C12 C13 -178.9(6) . . . . ?
C16 C11 C12 C22 176.2(6) . . . . ?
B1 C11 C12 C22 -2.0(7) . . . . ?
C16 C11 C12 K1A -93.0(6) . . . . ?
B1 C11 C12 K1A 88.8(5) . . . . ?
C11 C12 C13 C14 1.1(11) . . . . ?
C22 C12 C13 C14 -175.2(7) . . . . ?
K1A C12 C13 C14 110.5(8) . . . . ?
C11 C12 C13 K1A -109.4(6) . . . . ?
C22 C12 C13 K1A 74.2(7) . . . . ?
C12 C13 C14 C15 -0.5(13) . . . . ?
K1A C13 C14 C15 84.1(9) . . . . ?
C13 C14 C15 C16 -0.4(12) . . . . ?
C13 C14 C15 C17 179.2(8) . . . . ?
C12 C11 C16 C15 -0.2(10) . . . . ?
B1 C11 C16 C15 177.4(7) . . . . ?
C14 C15 C16 C11 0.8(11) . . . . ?
C17 C15 C16 C11 -178.8(7) . . . . ?
C14 C15 C17 C19 122.3(11) . . . . ?
C16 C15 C17 C19 -58.1(13) . . . . ?
C14 C15 C17 C20 -8.2(14) . . . . ?
C16 C15 C17 C20 171.3(10) . . . . ?
C14 C15 C17 C18 -116.3(10) . . . . ?
C16 C15 C17 C18 63.2(12) . . . . ?
O1 B1 C21 C26 56.9(9) . . . . ?
C11 B1 C21 C26 173.8(6) . . . . ?
C1 B1 C21 C26 -55.9(9) . . . . ?
O1 B1 C21 C22 -124.3(6) . . . . ?
C11 B1 C21 C22 -7.4(6) . . . . ?
C1 B1 C21 C22 122.9(6) . . . . ?
C26 C21 C22 C23 4.1(9) . . . . ?
B1 C21 C22 C23 -174.9(6) . . . . ?
C26 C21 C22 C12 -174.1(6) . . . . ?
B1 C21 C22 C12 6.9(7) . . . . ?
C26 C21 C22 K1A 107.8(6) . . . . ?
B1 C21 C22 K1A -71.2(6) . . . . ?
C13 C12 C22 C23 -4.6(12) . . . . ?
C11 C12 C22 C23 178.7(6) . . . . ?
K1A C12 C22 C23 68.7(7) . . . . ?
C13 C12 C22 C21 173.3(7) . . . . ?
C11 C12 C22 C21 -3.3(8) . . . . ?
K1A C12 C22 C21 -113.4(5) . . . . ?
C13 C12 C22 K1A -73.3(7) . . . . ?
C11 C12 C22 K1A 110.1(5) . . . . ?
C21 C22 C23 C24 -4.1(9) . . . . ?
C12 C22 C23 C24 173.7(6) . . . . ?
K1A C22 C23 C24 -125.1(6) . . . . ?
C21 C22 C23 K1A 121.0(6) . . . . ?
C12 C22 C23 K1A -61.2(6) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
K1A C23 C24 C25 -85.6(8) . . . . ?
C23 C24 C25 C26 1.7(9) . . . . ?
C23 C24 C25 C27 -176.1(6) . . . . ?
C22 C21 C26 C25 -1.2(9) . . . . ?
B1 C21 C26 C25 177.5(6) . . . . ?
C24 C25 C26 C21 -1.7(9) . . . . ?
C27 C25 C26 C21 176.1(6) . . . . ?
C24 C25 C27 C30 -42.4(12) . . . . ?
C26 C25 C27 C30 140.0(10) . . . . ?
C24 C25 C27 C28 -167.3(8) . . . . ?
C26 C25 C27 C28 15.0(10) . . . . ?
C24 C25 C27 C29 76.3(10) . . . . ?
C26 C25 C27 C29 -101.4(10) . . . . ?
O1 B2 C31 C36 59.1(9) . . . . ?
C2 B2 C31 C36 -54.0(10) . . . . ?
C41 B2 C31 C36 177.6(6) . . . . ?
O1 B2 C31 C32 -122.6(6) . . . . ?
C2 B2 C31 C32 124.3(6) . . . . ?
C41 B2 C31 C32 -4.1(7) . . . . ?
C36 C31 C32 C33 -1.2(9) . . . . ?
B2 C31 C32 C33 -179.8(6) . . . . ?
C36 C31 C32 C42 -179.6(5) . . . . ?
B2 C31 C32 C42 1.8(7) . . . . ?
C31 C32 C33 C34 -0.1(10) . . . . ?
C42 C32 C33 C34 178.0(7) . . . . ?
C32 C33 C34 C35 1.6(11) . . . . ?
C33 C34 C35 C36 -1.7(10) . . . . ?
C33 C34 C35 C37 178.9(7) . . . . ?
C32 C31 C36 C35 1.1(9) . . . . ?
B2 C31 C36 C35 179.3(6) . . . . ?
C34 C35 C36 C31 0.3(10) . . . . ?
C37 C35 C36 C31 179.7(6) . . . . ?
C34 C35 C37 C39 84.8(13) . . . . ?
C36 C35 C37 C39 -94.6(12) . . . . ?
C34 C35 C37 C38 -146.8(14) . . . . ?
C36 C35 C37 C38 33.9(15) . . . . ?
C34 C35 C37 C40 -33.9(12) . . . . ?
C36 C35 C37 C40 146.8(10) . . . . ?
O1 B2 C41 C46 -59.7(9) . . . . ?
C31 B2 C41 C46 -177.2(7) . . . . ?
C2 B2 C41 C46 54.7(10) . . . . ?
O1 B2 C41 C42 122.6(6) . . . . ?
C31 B2 C41 C42 5.1(6) . . . . ?
C2 B2 C41 C42 -123.0(6) . . . . ?
O1 B2 C41 K1 45.4(6) . . . . ?
C31 B2 C41 K1 -72.1(5) . . . . ?
C2 B2 C41 K1 159.8(5) . . . . ?
C46 C41 C42 C43 -0.8(9) . . . . ?
B2 C41 C42 C43 177.3(6) . . . . ?
K1 C41 C42 C43 -77.8(6) . . . . ?
C46 C41 C42 C32 177.3(6) . . . . ?
B2 C41 C42 C32 -4.6(7) . . . . ?
K1 C41 C42 C32 100.3(5) . . . . ?
C46 C41 C42 K1 77.0(5) . . . . ?
B2 C41 C42 K1 -104.9(4) . . . . ?
C33 C32 C42 C43 1.6(11) . . . . ?
C31 C32 C42 C43 179.8(6) . . . . ?
C33 C32 C42 C41 -176.4(6) . . . . ?
C31 C32 C42 C41 1.8(7) . . . . ?
C33 C32 C42 K1 -90.7(7) . . . . ?
C31 C32 C42 K1 87.5(5) . . . . ?
C41 C42 C43 C44 2.0(10) . . . . ?
C32 C42 C43 C44 -175.8(6) . . . . ?
K1 C42 C43 C44 -74.4(6) . . . . ?
C41 C42 C43 K1 76.4(5) . . . . ?
C32 C42 C43 K1 -101.5(7) . . . . ?
C42 C43 C44 C45 -1.8(10) . . . . ?
K1 C43 C44 C45 -67.5(7) . . . . ?
C42 C43 C44 K1 65.7(6) . . . . ?
C43 C44 C45 C46 0.4(10) . . . . ?
K1 C44 C45 C46 -60.5(6) . . . . ?
C43 C44 C45 C47 -178.2(7) . . . . ?
K1 C44 C45 C47 120.9(6) . . . . ?
C42 C41 C46 C45 -0.6(9) . . . . ?
B2 C41 C46 C45 -178.2(6) . . . . ?
K1 C41 C46 C45 67.8(6) . . . . ?
C42 C41 C46 K1 -68.4(5) . . . . ?
B2 C41 C46 K1 114.0(7) . . . . ?
C44 C45 C46 C41 0.8(10) . . . . ?
C47 C45 C46 C41 179.4(6) . . . . ?
C44 C45 C46 K1 61.2(6) . . . . ?
C47 C45 C46 K1 -120.2(6) . . . . ?
C44 C45 C47 C50 1.2(11) . . . . ?
C46 C45 C47 C50 -177.4(8) . . . . ?
C44 C45 C47 C48 -122.4(8) . . . . ?
C46 C45 C47 C48 59.1(9) . . . . ?
C44 C45 C47 C49 120.4(8) . . . . ?
C46 C45 C47 C49 -58.1(9) . . . . ?
C55 O51 C52 C53 0.1(8) . . . . ?
K1 O51 C52 C53 -143.5(5) . . . . ?
C55 O51 C52 K1 143.6(7) . . . . ?
O51 C52 C53 C54 22.3(8) . . . . ?
K1 C52 C53 C54 -15.5(10) . . . . ?
C52 C53 C54 C55 -35.0(8) . . . . ?
C52 O51 C55 C54 -22.7(8) . . . . ?
K1 O51 C55 C54 116.5(6) . . . . ?
C53 C54 C55 O51 36.1(8) . . . . ?
C65 O61 C62 C63 -8.5(14) . . . . ?
K1 O61 C62 C63 -170.6(8) . . . . ?
O61 C62 C63 C64 -1.0(18) . . . . ?
C62 C63 C64 C65 10(2) . . . . ?
C62 O61 C65 C64 15.6(17) . . . . ?
K1 O61 C65 C64 179.8(11) . . . . ?
C63 C64 C65 O61 -16(2) . . . . ?
C75 O71 C72 C73 -2.1(10) . . . . ?
K1 O71 C72 C73 132.5(7) . . . . ?
O71 C72 C73 C74 22.7(12) . . . . ?
C72 C73 C74 C75 -33.2(12) . . . . ?
C72 O71 C75 C74 -19.4(9) . . . . ?
K1 O71 C75 C74 -159.1(6) . . . . ?
C73 C74 C75 O71 32.4(10) . . . . ?
C81 C82 C83 C84 133(4) . . . . ?
C82 C83 C84 C85 156(3) . . . . ?
C83 C84 C85 C86 -163(3) . . . . ?
C41A B2A O1A B1A 132.7(6) . . . . ?
C2A B2A O1A B1A 11.7(7) . . . . ?
C31A B2A O1A B1A -117.2(6) . . . . ?
K1A B2A O1A B1A 159.9(4) . . . . ?
C41A B2A O1A K1A -27.2(5) . . . . ?
C2A B2A O1A K1A -148.2(4) . . . . ?
C31A B2A O1A K1A 82.9(5) . . . . ?
C1A B1A O1A B2A 9.3(7) . . . . ?
C11A B1A O1A B2A 133.8(6) . . . . ?
C21A B1A O1A B2A -115.5(6) . . . . ?
C1A B1A O1A K1A 147.8(5) . . . . ?
C11A B1A O1A K1A -87.7(8) . . . . ?
C21A B1A O1A K1A 22.9(11) . . . . ?
O1A B1A C1A C2A -28.8(7) . . . . ?
C11A B1A C1A C2A -150.3(6) . . . . ?
C21A B1A C1A C2A 91.3(7) . . . . ?
O1A B1A C1A K1 174.5(12) . . . 1_655 ?
C11A B1A C1A K1 53.1(17) . . . 1_655 ?
C21A B1A C1A K1 -65.3(17) . . . 1_655 ?
B1A C1A C2A B2A 38.6(7) . . . . ?
K1 C1A C2A B2A -148.9(5) 1_655 . . . ?
O1A B2A C2A C1A -30.2(7) . . . . ?
C41A B2A C2A C1A -149.4(6) . . . . ?
C31A B2A C2A C1A 92.8(7) . . . . ?
K1A B2A C2A C1A -84.7(9) . . . . ?
O1A B1A C11A C16A -64.5(9) . . . . ?
C1A B1A C11A C16A 50.4(10) . . . . ?
C21A B1A C11A C16A 178.0(7) . . . . ?
O1A B1A C11A C12A 122.3(6) . . . . ?
C1A B1A C11A C12A -122.8(6) . . . . ?
C21A B1A C11A C12A 4.8(6) . . . . ?
C16A C11A C12A C13A -1.4(9) . . . . ?
B1A C11A C12A C13A 173.0(6) . . . . ?
C16A C11A C12A C22A -179.1(6) . . . . ?
B1A C11A C12A C22A -4.7(7) . . . . ?
C11A C12A C13A C14A 1.0(11) . . . . ?
C22A C12A C13A C14A 178.3(7) . . . . ?
C12A C13A C14A C15A 0.9(12) . . . . ?
C13A C14A C15A C16A -2.2(11) . . . . ?
C13A C14A C15A C17A 179.7(7) . . . . ?
C12A C11A C16A C15A -0.1(10) . . . . ?
B1A C11A C16A C15A -172.8(6) . . . . ?
C14A C15A C16A C11A 1.8(10) . . . . ?
C17A C15A C16A C11A 179.9(6) . . . . ?
C14A C15A C17A C19A 126.2(8) . . . . ?
C16A C15A C17A C19A -51.8(10) . . . . ?
C14A C15A C17A C20A 4.6(10) . . . . ?
C16A C15A C17A C20A -173.4(7) . . . . ?
C14A C15A C17A C18A -114.3(8) . . . . ?
C16A C15A C17A C18A 67.7(9) . . . . ?
O1A B1A C21A C26A 62.2(10) . . . . ?
C1A B1A C21A C26A -52.2(10) . . . . ?
C11A B1A C21A C26A -179.2(7) . . . . ?
O1A B1A C21A C22A -121.9(6) . . . . ?
C1A B1A C21A C22A 123.6(7) . . . . ?
C11A B1A C21A C22A -3.4(7) . . . . ?
C26A C21A C22A C23A 0.2(10) . . . . ?
B1A C21A C22A C23A -176.3(6) . . . . ?
C26A C21A C22A C12A 177.5(6) . . . . ?
B1A C21A C22A C12A 1.0(7) . . . . ?
C13A C12A C22A C23A 1.9(12) . . . . ?
C11A C12A C22A C23A 179.4(7) . . . . ?
C13A C12A C22A C21A -175.1(7) . . . . ?
C11A C12A C22A C21A 2.4(8) . . . . ?
C21A C22A C23A C24A -0.8(11) . . . . ?
C12A C22A C23A C24A -177.5(7) . . . . ?
C22A C23A C24A C25A 1.3(12) . . . . ?
C23A C24A C25A C26A -1.1(12) . . . . ?
C23A C24A C25A C27A 180.0(8) . . . . ?
C22A C21A C26A C25A -0.1(10) . . . . ?
B1A C21A C26A C25A 175.4(7) . . . . ?
C24A C25A C26A C21A 0.6(11) . . . . ?
C27A C25A C26A C21A 179.5(7) . . . . ?
C26A C25A C27A C29A -89.8(11) . . . . ?
C24A C25A C27A C29A 89.0(11) . . . . ?
C26A C25A C27A C28A 32.8(13) . . . . ?
C24A C25A C27A C28A -148.4(11) . . . . ?
C26A C25A C27A C30A 150.9(10) . . . . ?
C24A C25A C27A C30A -30.2(13) . . . . ?
O1A B2A C31A C36A 58.0(10) . . . . ?
C41A B2A C31A C36A 175.7(7) . . . . ?
C2A B2A C31A C36A -59.1(10) . . . . ?
K1A B2A C31A C36A 119.5(7) . . . . ?
O1A B2A C31A C32A -123.3(6) . . . . ?
C41A B2A C31A C32A -5.6(7) . . . . ?
C2A B2A C31A C32A 119.6(7) . . . . ?
K1A B2A C31A C32A -61.9(5) . . . . ?
C36A C31A C32A C33A 1.5(9) . . . . ?
B2A C31A C32A C33A -177.4(6) . . . . ?
C36A C31A C32A C42A -177.7(6) . . . . ?
B2A C31A C32A C42A 3.4(7) . . . . ?
C31A C32A C33A C34A -1.1(9) . . . . ?
C42A C32A C33A C34A 177.9(6) . . . . ?
C32A C33A C34A C35A 0.0(10) . . . . ?
C33A C34A C35A C36A 0.7(10) . . . . ?
C33A C34A C35A C37A 178.4(6) . . . . ?
C32A C31A C36A C35A -0.8(10) . . . . ?
B2A C31A C36A C35A 177.7(7) . . . . ?
C34A C35A C36A C31A -0.2(10) . . . . ?
C37A C35A C36A C31A -178.0(6) . . . . ?
C34A C35A C37A C39A -115.4(8) . . . . ?
C36A C35A C37A C39A 62.2(9) . . . . ?
C34A C35A C37A C38A 123.3(8) . . . . ?
C36A C35A C37A C38A -59.0(9) . . . . ?
C34A C35A C37A C40A 4.6(10) . . . . ?
C36A C35A C37A C40A -177.8(6) . . . . ?
O1A B2A C41A C46A -59.9(10) . . . . ?
C2A B2A C41A C46A 52.4(10) . . . . ?
C31A B2A C41A C46A -178.0(7) . . . . ?
K1A B2A C41A C46A -89.0(8) . . . . ?
O1A B2A C41A C42A 124.2(6) . . . . ?
C2A B2A C41A C42A -123.5(6) . . . . ?
C31A B2A C41A C42A 6.1(7) . . . . ?
K1A B2A C41A C42A 95.1(5) . . . . ?
O1A B2A C41A K1A 29.1(6) . . . . ?
C2A B2A C41A K1A 141.4(5) . . . . ?
C31A B2A C41A K1A -89.0(4) . . . . ?
C46A C41A C42A C43A -1.0(10) . . . . ?
B2A C41A C42A C43A 175.5(6) . . . . ?
K1A C41A C42A C43A -85.7(6) . . . . ?
C46A C41A C42A C32A 178.7(6) . . . . ?
B2A C41A C42A C32A -4.7(7) . . . . ?
K1A C41A C42A C32A 94.1(5) . . . . ?
C46A C41A C42A K1A 84.7(6) . . . . ?
B2A C41A C42A K1A -98.8(5) . . . . ?
C33A C32A C42A C43A 1.5(12) . . . . ?
C31A C32A C42A C43A -179.5(6) . . . . ?
C33A C32A C42A C41A -178.3(6) . . . . ?
C31A C32A C42A C41A 0.8(8) . . . . ?
C33A C32A C42A K1A -112.4(7) . . . . ?
C31A C32A C42A K1A 66.7(5) . . . . ?
C41A C42A C43A C44A 1.0(10) . . . . ?
C32A C42A C43A C44A -178.6(7) . . . . ?
K1A C42A C43A C44A -63.4(7) . . . . ?
C42A C43A C44A C45A -0.2(12) . . . . ?
C43A C44A C45A C46A -0.6(12) . . . . ?
C43A C44A C45A C47A 178.6(9) . . . . ?
C42A C41A C46A C45A 0.2(11) . . . . ?
B2A C41A C46A C45A -175.4(7) . . . . ?
K1A C41A C46A C45A 89.7(7) . . . . ?
C42A C41A C46A K1A -89.4(6) . . . . ?
B2A C41A C46A K1A 94.9(7) . . . . ?
C44A C45A C46A C41A 0.6(12) . . . . ?
C47A C45A C46A C41A -178.6(8) . . . . ?
C44A C45A C46A K1A 73.6(8) . . . . ?
C47A C45A C46A K1A -105.5(8) . . . . ?
C44A C45A C47A C50A 5.1(17) . . . . ?
C46A C45A C47A C50A -175.8(12) . . . . ?
C44A C45A C47A C49A 131.3(10) . . . . ?
C46A C45A C47A C49A -49.6(13) . . . . ?
C44A C45A C47A C48A -115.4(10) . . . . ?
C46A C45A C47A C48A 63.7(11) . . . . ?
C55A O51A C52A C53A -14.4(10) . . . . ?
K1A O51A C52A C53A 125.7(7) . . . . ?
O51A C52A C53A C54A 26.8(11) . . . . ?
C52A C53A C54A C55A -29.3(13) . . . . ?
C52A O51A C55A C54A -4.2(11) . . . . ?
K1A O51A C55A C54A -147.0(8) . . . . ?
C53A C54A C55A O51A 21.1(13) . . . . ?
C65A O61A C62A C63A -23.9(14) . . . . ?
K1A O61A C62A C63A 156.5(8) . . . . ?
O61A C62A C63A C64A -0.9(15) . . . . ?
C62A C63A C64A C65A 23.3(13) . . . . ?
C62A O61A C65A C64A 39.1(12) . . . . ?
K1A O61A C65A C64A -141.4(7) . . . . ?
C63A C64A C65A O61A -38.6(12) . . . . ?
