#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:34:33 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/53/7715315.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_7715315
loop_
_publ_author_name
'Dorow, Richard C. C.'
'Liebing, Phil'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Coordination chemistry of alkali metal dimesityl-thio- and
 dimesityl-selenophosphinites
 [(L)₂A-EPMes₂]₂ (A = Li, Na, K; E = S,
 Se; L = THF, THP) and [(18C6)K-SPMes₂].
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5711
_journal_page_last               5720
_journal_paper_doi               10.1039/d4dt00264d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C56 H84 K2 O4 P2 S2'
_chemical_formula_sum            'C56 H84 K2 O4 P2 S2'
_chemical_formula_weight         1025.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.241(3)
_cell_angle_beta                 108.058(3)
_cell_angle_gamma                108.624(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4390(15)
_cell_length_b                   13.7423(14)
_cell_length_c                   17.2067(19)
_cell_measurement_reflns_used    41447
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      31.572
_cell_measurement_theta_min      1.260
_cell_volume                     2829.2(5)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      117(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.572
_diffrn_reflns_theta_min         1.260
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         16704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0741
_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)+(0.0610P)²+5.6660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9512
_reflns_number_total             16704
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00264d2.cif
_cod_data_source_block           BN199_3a
_cod_depositor_comments
'Adding full bibliography for 7715309--7715318.cif.'
_cod_database_code               7715315
_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   0.926
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.39877(6) 0.41368(5) 0.25683(5) 0.02496(16) Uani 1 1 d . . . . .
K2 K 0.14305(6) 0.58454(5) 0.23315(5) 0.02707(16) Uani 1 1 d . . . . .
S1 S 0.22312(7) 0.41655(6) 0.33981(5) 0.02440(17) Uani 1 1 d . . . . .
S2 S 0.32332(7) 0.58901(6) 0.15524(5) 0.02339(17) Uani 1 1 d . . . . .
P1 P 0.11884(7) 0.29399(6) 0.24659(5) 0.01999(17) Uani 1 1 d . . . . .
P2 P 0.42336(7) 0.70823(6) 0.25277(5) 0.01957(17) Uani 1 1 d . . . . .
O1 O 0.4349(2) 0.23195(18) 0.31306(18) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.4708(2) 0.37146(19) 0.13038(15) 0.0336(6) Uani 1 1 d . . . . .
O3 O 0.1124(2) 0.76138(19) 0.17520(19) 0.0411(7) Uani 1 1 d . . . . .
O4 O 0.1050(2) 0.6825(2) 0.35194(16) 0.0412(7) Uani 1 1 d . . . . .
C1 C 0.0032(3) 0.3428(2) 0.19761(18) 0.0189(6) Uani 1 1 d . . . . .
C2 C -0.0091(3) 0.3705(2) 0.11769(19) 0.0221(6) Uani 1 1 d . . . . .
C3 C -0.0877(3) 0.4163(2) 0.0820(2) 0.0254(7) Uani 1 1 d . . . . .
H3 H -0.095663 0.433626 0.028079 0.030 Uiso 1 1 calc R U . . .
C4 C -0.1546(3) 0.4374(2) 0.1225(2) 0.0273(7) Uani 1 1 d . . . . .
C5 C -0.1424(3) 0.4096(2) 0.2011(2) 0.0244(7) Uani 1 1 d . . . . .
H5 H -0.187927 0.423051 0.229742 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0662(3) 0.3629(2) 0.23900(19) 0.0200(6) Uani 1 1 d . . . . .
C7 C 0.0630(3) 0.3547(2) 0.0695(2) 0.0266(7) Uani 1 1 d . . . . .
H7A H 0.030058 0.361847 0.011632 0.040 Uiso 1 1 calc R U . . .
H7B H 0.067401 0.285004 0.072437 0.040 Uiso 1 1 calc R U . . .
H7C H 0.138130 0.406851 0.093345 0.040 Uiso 1 1 calc R U . . .
C8 C -0.2371(3) 0.4898(3) 0.0835(3) 0.0391(9) Uani 1 1 d . . . . .
H8A H -0.293214 0.477045 0.110691 0.059 Uiso 1 1 calc R U . . .
H8B H -0.273944 0.461502 0.024496 0.059 Uiso 1 1 calc R U . . .
H8C H -0.197600 0.564730 0.089893 0.059 Uiso 1 1 calc R U . . .
C9 C -0.0585(3) 0.3363(3) 0.3246(2) 0.0263(7) Uani 1 1 d . . . . .
H9A H 0.018565 0.369436 0.362383 0.039 Uiso 1 1 calc R U . . .
H9B H -0.080829 0.260795 0.322627 0.039 Uiso 1 1 calc R U . . .
H9C H -0.108185 0.361536 0.344338 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0467(3) 0.1746(2) 0.28369(19) 0.0205(6) Uani 1 1 d . . . . .
C11 C -0.0378(3) 0.0952(2) 0.22011(19) 0.0218(6) Uani 1 1 d . . . . .
C12 C -0.0953(3) 0.0007(2) 0.2393(2) 0.0249(7) Uani 1 1 d . . . . .
H12 H -0.153698 -0.049987 0.196089 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0698(3) -0.0216(2) 0.3194(2) 0.0261(7) Uani 1 1 d . . . . .
C14 C 0.0164(3) 0.0535(2) 0.3801(2) 0.0254(7) Uani 1 1 d . . . . .
H14 H 0.037644 0.038067 0.434928 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0743(3) 0.1512(2) 0.3651(2) 0.0230(6) Uani 1 1 d . . . . .
C16 C -0.0670(3) 0.1069(2) 0.1297(2) 0.0281(7) Uani 1 1 d . . . . .
H16A H -0.101285 0.160420 0.119365 0.042 Uiso 1 1 calc R U . . .
H16B H -0.119678 0.040606 0.095930 0.042 Uiso 1 1 calc R U . . .
H16C H 0.000988 0.127285 0.115125 0.042 Uiso 1 1 calc R U . . .
C17 C -0.1318(3) -0.1257(3) 0.3381(2) 0.0349(8) Uani 1 1 d . . . . .
H17A H -0.119024 -0.180910 0.309084 0.052 Uiso 1 1 calc R U . . .
H17B H -0.211858 -0.137150 0.319575 0.052 Uiso 1 1 calc R U . . .
H17C H -0.104540 -0.126568 0.397829 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1642(3) 0.2250(3) 0.4395(2) 0.0306(8) Uani 1 1 d . . . . .
H18A H 0.139712 0.281150 0.453512 0.046 Uiso 1 1 calc R U . . .
H18B H 0.232980 0.254373 0.426633 0.046 Uiso 1 1 calc R U . . .
H18C H 0.178399 0.187237 0.486504 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5324(3) 0.6546(2) 0.30762(19) 0.0197(6) Uani 1 1 d . . . . .
C20 C 0.6039(3) 0.6297(2) 0.27105(19) 0.0215(6) Uani 1 1 d . . . . .
C21 C 0.6715(3) 0.5759(2) 0.3118(2) 0.0248(7) Uani 1 1 d . . . . .
H21 H 0.719401 0.559772 0.286825 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6714(3) 0.5447(2) 0.3881(2) 0.0268(7) Uani 1 1 d . . . . .
C23 C 0.6025(3) 0.5718(2) 0.4243(2) 0.0258(7) Uani 1 1 d . . . . .
H23 H 0.602404 0.552883 0.476803 0.031 Uiso 1 1 calc R U . . .
C24 C 0.5338(3) 0.6256(2) 0.38579(19) 0.0224(6) Uani 1 1 d . . . . .
C25 C 0.6085(3) 0.6577(3) 0.1880(2) 0.0262(7) Uani 1 1 d . . . . .
H25A H 0.656582 0.626999 0.171179 0.039 Uiso 1 1 calc R U . . .
H25B H 0.638848 0.733471 0.192032 0.039 Uiso 1 1 calc R U . . .
H25C H 0.533071 0.630890 0.146906 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7436(3) 0.4848(3) 0.4310(2) 0.0372(9) Uani 1 1 d . . . . .
H26A H 0.696094 0.414264 0.432055 0.056 Uiso 1 1 calc R U . . .
H26B H 0.787713 0.519917 0.487795 0.056 Uiso 1 1 calc R U . . .
H26C H 0.793919 0.481256 0.401039 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4635(3) 0.6503(2) 0.4318(2) 0.0269(7) Uani 1 1 d . . . . .
H27A H 0.385978 0.603105 0.406653 0.040 Uiso 1 1 calc R U . . .
H27B H 0.466601 0.722219 0.428777 0.040 Uiso 1 1 calc R U . . .
H27C H 0.492345 0.641607 0.489832 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5043(3) 0.8278(2) 0.2207(2) 0.0213(6) Uani 1 1 d . . . . .
C29 C 0.5855(3) 0.9055(2) 0.2872(2) 0.0233(6) Uani 1 1 d . . . . .
C30 C 0.6454(3) 1.0014(2) 0.2718(2) 0.0280(7) Uani 1 1 d . . . . .
H30 H 0.700343 1.051327 0.317165 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6275(3) 1.0264(2) 0.1927(2) 0.0287(7) Uani 1 1 d . . . . .
C32 C 0.5462(3) 0.9520(2) 0.1281(2) 0.0261(7) Uani 1 1 d . . . . .
H32 H 0.531633 0.968403 0.073491 0.031 Uiso 1 1 calc R U . . .
C33 C 0.4845(3) 0.8534(2) 0.1397(2) 0.0253(7) Uani 1 1 d . . . . .
C34 C 0.6072(3) 0.8903(2) 0.3765(2) 0.0292(7) Uani 1 1 d . . . . .
H34A H 0.636890 0.833696 0.386795 0.044 Uiso 1 1 calc R U . . .
H34B H 0.537214 0.872716 0.388249 0.044 Uiso 1 1 calc R U . . .
H34C H 0.661539 0.954502 0.412405 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6934(3) 1.1315(3) 0.1779(3) 0.0381(9) Uani 1 1 d . . . . .
H35A H 0.679270 1.186022 0.206502 0.057 Uiso 1 1 calc R U . . .
H35B H 0.670293 1.134573 0.118396 0.057 Uiso 1 1 calc R U . . .
H35C H 0.773240 1.141919 0.199091 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4010(3) 0.7814(3) 0.0623(2) 0.0328(8) Uani 1 1 d . . . . .
H36A H 0.400573 0.817699 0.014328 0.049 Uiso 1 1 calc R U . . .
H36B H 0.326406 0.759419 0.066949 0.049 Uiso 1 1 calc R U . . .
H36C H 0.421628 0.720223 0.055183 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3300(3) 0.1511(3) 0.2989(3) 0.0395(9) Uani 1 1 d . . . . .
H37A H 0.312816 0.101636 0.249154 0.047 Uiso 1 1 calc R U . . .
H37B H 0.270447 0.181740 0.288029 0.047 Uiso 1 1 calc R U . . .
C38 C 0.3301(4) 0.0931(3) 0.3716(3) 0.0464(10) Uani 1 1 d . . . . .
H38A H 0.257427 0.035926 0.358408 0.056 Uiso 1 1 calc R U . . .
H38B H 0.340197 0.140756 0.420353 0.056 Uiso 1 1 calc R U . . .
C39 C 0.4239(3) 0.0487(3) 0.3919(3) 0.0402(9) Uani 1 1 d . . . . .
H39A H 0.429267 0.018129 0.443524 0.048 Uiso 1 1 calc R U . . .
H39B H 0.408007 -0.006919 0.346669 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5335(3) 0.1351(3) 0.4022(2) 0.0376(9) Uani 1 1 d . . . . .
H40A H 0.554524 0.185331 0.452411 0.045 Uiso 1 1 calc R U . . .
H40B H 0.593251 0.105304 0.409389 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5227(3) 0.1902(3) 0.3280(2) 0.0350(8) Uani 1 1 d . . . . .
H41A H 0.594110 0.247207 0.336673 0.042 Uiso 1 1 calc R U . . .
H41B H 0.507679 0.140851 0.278744 0.042 Uiso 1 1 calc R U . . .
C42 C 0.4083(3) 0.3805(3) 0.0484(2) 0.0368(9) Uani 1 1 d . . . . .
H42A H 0.456372 0.391160 0.013739 0.044 Uiso 1 1 calc R U . . .
H42B H 0.385500 0.442026 0.050661 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3057(3) 0.2848(3) 0.0095(3) 0.0386(9) Uani 1 1 d . . . . .
H43A H 0.266118 0.292204 -0.047682 0.046 Uiso 1 1 calc R U . . .
H43B H 0.254442 0.277236 0.041395 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3380(3) 0.1886(3) 0.0081(3) 0.0387(9) Uani 1 1 d . . . . .
H44A H 0.378511 0.190396 -0.031385 0.046 Uiso 1 1 calc R U . . .
H44B H 0.269820 0.125611 -0.010618 0.046 Uiso 1 1 calc R U . . .
C45 C 0.4122(3) 0.1841(3) 0.0945(3) 0.0393(9) Uani 1 1 d . . . . .
H45A H 0.367512 0.169925 0.131692 0.047 Uiso 1 1 calc R U . . .
H45B H 0.441345 0.126889 0.091836 0.047 Uiso 1 1 calc R U . . .
C46 C 0.5084(3) 0.2857(3) 0.1288(2) 0.0327(8) Uani 1 1 d . . . . .
H46A H 0.553619 0.282466 0.185672 0.039 Uiso 1 1 calc R U . . .
H46B H 0.556835 0.296301 0.094415 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2110(3) 0.8394(3) 0.1725(3) 0.0390(9) Uani 1 1 d . . . . .
H47A H 0.266216 0.806862 0.170364 0.047 Uiso 1 1 calc R U . . .
H47B H 0.244233 0.890856 0.223678 0.047 Uiso 1 1 calc R U . . .
C48 C 0.1864(4) 0.8942(3) 0.0986(3) 0.0453(10) Uani 1 1 d . . . . .
H48A H 0.159083 0.844090 0.047190 0.054 Uiso 1 1 calc R U . . .
H48B H 0.255674 0.949486 0.099810 0.054 Uiso 1 1 calc R U . . .
C49 C 0.0985(4) 0.9416(3) 0.0991(3) 0.0472(11) Uani 1 1 d . . . . .
H49A H 0.129900 0.999310 0.145836 0.057 Uiso 1 1 calc R U . . .
H49B H 0.076032 0.970008 0.047033 0.057 Uiso 1 1 calc R U . . .
C50 C -0.0025(3) 0.8589(3) 0.1075(3) 0.0462(11) Uani 1 1 d . . . . .
H50A H -0.055763 0.891404 0.114407 0.055 Uiso 1 1 calc R U . . .
H50B H -0.040516 0.807093 0.056451 0.055 Uiso 1 1 calc R U . . .
C51 C 0.0311(4) 0.8053(3) 0.1803(3) 0.0474(11) Uani 1 1 d . . . . .
H51A H 0.062158 0.855837 0.231804 0.057 Uiso 1 1 calc R U . . .
H51B H -0.035701 0.749572 0.182640 0.057 Uiso 1 1 calc R U . . .
C52 C 0.1991(3) 0.7736(3) 0.3946(3) 0.0402(9) Uani 1 1 d . . . . .
H52A H 0.229981 0.809831 0.354092 0.048 Uiso 1 1 calc R U . . .
H52B H 0.257889 0.753147 0.433464 0.048 Uiso 1 1 calc R U . . .
C53 C 0.1676(3) 0.8462(3) 0.4416(2) 0.0374(9) Uani 1 1 d . . . . .
H53A H 0.113085 0.871129 0.402450 0.045 Uiso 1 1 calc R U . . .
H53B H 0.234759 0.907265 0.471834 0.045 Uiso 1 1 calc R U . . .
C54 C 0.1168(4) 0.7910(3) 0.5026(3) 0.0429(10) Uani 1 1 d . . . . .
H54A H 0.088218 0.836681 0.528654 0.051 Uiso 1 1 calc R U . . .
H54B H 0.174690 0.775562 0.546785 0.051 Uiso 1 1 calc R U . . .
C55 C 0.0217(3) 0.6903(3) 0.4576(2) 0.0383(9) Uani 1 1 d . . . . .
H55A H -0.004938 0.650370 0.498349 0.046 Uiso 1 1 calc R U . . .
H55B H -0.041432 0.706496 0.419905 0.046 Uiso 1 1 calc R U . . .
C56 C 0.0605(4) 0.6259(3) 0.4087(3) 0.0408(9) Uani 1 1 d . . . . .
H56A H 0.118484 0.604092 0.447141 0.049 Uiso 1 1 calc R U . . .
H56B H -0.003128 0.562447 0.377701 0.049 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'
K K 0.2009 0.2494 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2 K1 O1 86.18(8) . . ?
O2 K1 S1 155.92(6) . . ?
O1 K1 S1 97.25(6) . . ?
O2 K1 C19 100.11(8) . . ?
O1 K1 C19 135.00(8) . . ?
S1 K1 C19 94.24(6) . . ?
O2 K1 C24 120.37(8) . . ?
O1 K1 C24 116.12(9) . . ?
S1 K1 C24 79.51(6) . . ?
C19 K1 C24 25.64(8) . . ?
O2 K1 S2 86.83(6) . . ?
O1 K1 S2 167.73(6) . . ?
S1 K1 S2 85.17(3) . . ?
C19 K1 S2 56.37(6) . . ?
C24 K1 S2 76.14(6) . . ?
O2 K1 C20 76.88(8) . . ?
O1 K1 C20 122.79(8) . . ?
S1 K1 C20 119.48(6) . . ?
C19 K1 C20 25.31(8) . . ?
C24 K1 C20 43.97(8) . . ?
S2 K1 C20 65.07(6) . . ?
O2 K1 C23 114.30(8) . . ?
O1 K1 C23 93.10(8) . . ?
S1 K1 C23 89.39(6) . . ?
C19 K1 C23 43.59(8) . . ?
C24 K1 C23 24.25(8) . . ?
S2 K1 C23 98.96(6) . . ?
C20 K1 C23 49.56(8) . . ?
O2 K1 C21 74.10(8) . . ?
O1 K1 C21 99.01(8) . . ?
S1 K1 C21 128.27(6) . . ?
C19 K1 C21 42.98(8) . . ?
C24 K1 C21 49.30(8) . . ?
S2 K1 C21 88.73(6) . . ?
C20 K1 C21 23.82(8) . . ?
C23 K1 C21 41.11(8) . . ?
O2 K1 C22 91.76(8) . . ?
O1 K1 C22 85.21(8) . . ?
S1 K1 C22 112.25(6) . . ?
C19 K1 C22 50.36(8) . . ?
C24 K1 C22 42.44(8) . . ?
S2 K1 C22 105.08(6) . . ?
C20 K1 C22 42.26(8) . . ?
C23 K1 C22 23.43(8) . . ?
C21 K1 C22 23.32(8) . . ?
O2 K1 P1 121.74(6) . . ?
O1 K1 P1 86.78(6) . . ?
S1 K1 P1 35.43(2) . . ?
C19 K1 P1 124.00(6) . . ?
C24 K1 P1 114.47(6) . . ?
S2 K1 P1 88.35(3) . . ?
C20 K1 P1 147.71(6) . . ?
C23 K1 P1 123.79(6) . . ?
C21 K1 P1 163.67(6) . . ?
C22 K1 P1 144.88(6) . . ?
O2 K1 K2 123.87(6) . . ?
O1 K1 K2 139.26(6) . . ?
S1 K1 K2 43.85(2) . . ?
C19 K1 K2 71.57(6) . . ?
C24 K1 K2 74.68(6) . . ?
S2 K1 K2 41.349(19) . . ?
C20 K1 K2 92.91(6) . . ?
C23 K1 K2 97.17(6) . . ?
C21 K1 K2 114.43(6) . . ?
C22 K1 K2 116.94(6) . . ?
P1 K1 K2 54.997(19) . . ?
O4 K2 O3 74.46(9) . . ?
O4 K2 S2 143.07(7) . . ?
O3 K2 S2 94.52(6) . . ?
O4 K2 C2 128.59(9) . . ?
O3 K2 C2 116.82(9) . . ?
S2 K2 C2 88.03(6) . . ?
O4 K2 C1 111.48(8) . . ?
O3 K2 C1 136.79(9) . . ?
S2 K2 C1 100.70(6) . . ?
C2 K2 C1 25.83(8) . . ?
O4 K2 S1 96.94(7) . . ?
O3 K2 S1 166.17(7) . . ?
S2 K2 S1 85.93(3) . . ?
C2 K2 S1 77.00(6) . . ?
C1 K2 S1 56.20(6) . . ?
O4 K2 C3 116.10(9) . . ?
O3 K2 C3 94.74(8) . . ?
S2 K2 C3 99.63(6) . . ?
C2 K2 C3 24.06(8) . . ?
C1 K2 C3 43.07(8) . . ?
S1 K2 C3 98.81(6) . . ?
O4 K2 C52 22.73(8) . . ?
O3 K2 C52 69.03(10) . . ?
S2 K2 C52 120.38(7) . . ?
C2 K2 C52 151.20(9) . . ?
C1 K2 C52 131.06(9) . . ?
S1 K2 C52 98.81(8) . . ?
C3 K2 C52 137.10(9) . . ?
O4 K2 C6 88.19(8) . . ?
O3 K2 C6 125.54(8) . . ?
S2 K2 C6 124.94(5) . . ?
C2 K2 C6 42.88(8) . . ?
C1 K2 C6 24.26(7) . . ?
S1 K2 C6 63.76(6) . . ?
C3 K2 C6 47.71(8) . . ?
C52 K2 C6 109.44(8) . . ?
O4 K2 P2 107.27(6) . . ?
O3 K2 P2 85.35(6) . . ?
S2 K2 P2 35.90(2) . . ?
C2 K2 P2 122.99(6) . . ?
C1 K2 P2 128.48(6) . . ?
S1 K2 P2 87.00(3) . . ?
C3 K2 P2 134.99(6) . . ?
C52 K2 P2 84.71(7) . . ?
C6 K2 P2 148.69(6) . . ?
O4 K2 K1 129.23(7) . . ?
O3 K2 K1 137.43(6) . . ?
S2 K2 K1 44.19(2) . . ?
C2 K2 K1 78.25(6) . . ?
C1 K2 K1 73.51(6) . . ?
S1 K2 K1 41.78(2) . . ?
C3 K2 K1 101.25(6) . . ?
C52 K2 K1 117.72(7) . . ?
C6 K2 K1 93.30(5) . . ?
P2 K2 K1 55.730(19) . . ?
P1 S1 K1 83.26(4) . . ?
P1 S1 K2 92.48(4) . . ?
K1 S1 K2 94.37(3) . . ?
P2 S2 K2 82.78(4) . . ?
P2 S2 K1 93.02(4) . . ?
K2 S2 K1 94.46(3) . . ?
C1 P1 C10 102.52(13) . . ?
C1 P1 S1 100.66(9) . . ?
C10 P1 S1 114.14(10) . . ?
C1 P1 K1 124.83(9) . . ?
C10 P1 K1 132.64(10) . . ?
S1 P1 K1 61.31(3) . . ?
C19 P2 C28 103.21(14) . . ?
C19 P2 S2 100.88(9) . . ?
C28 P2 S2 113.55(11) . . ?
C19 P2 K2 121.09(9) . . ?
C28 P2 K2 135.69(10) . . ?
S2 P2 K2 61.31(3) . . ?
C41 O1 C37 110.6(3) . . ?
C41 O1 K1 136.3(2) . . ?
C37 O1 K1 109.8(2) . . ?
C46 O2 C42 110.6(3) . . ?
C46 O2 K1 119.6(2) . . ?
C42 O2 K1 117.6(2) . . ?
C47 O3 C51 111.2(3) . . ?
C47 O3 K2 115.0(2) . . ?
C51 O3 K2 128.2(2) . . ?
C56 O4 C52 111.0(3) . . ?
C56 O4 K2 120.4(2) . . ?
C52 O4 K2 111.1(2) . . ?
C2 C1 C6 118.2(3) . . ?
C2 C1 P1 118.0(2) . . ?
C6 C1 P1 123.5(2) . . ?
C2 C1 K2 76.35(16) . . ?
C6 C1 K2 88.93(16) . . ?
P1 C1 K2 98.92(11) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C7 118.1(3) . . ?
C1 C2 C7 122.1(3) . . ?
C3 C2 K2 88.49(17) . . ?
C1 C2 K2 77.82(16) . . ?
C7 C2 K2 102.47(18) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 K2 89.61(19) . . ?
C2 C3 K2 67.45(17) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
K2 C3 H3 113.9 . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C8 121.4(3) . . ?
C5 C4 C8 121.0(3) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C9 118.4(3) . . ?
C1 C6 C9 121.8(3) . . ?
C5 C6 K2 87.88(18) . . ?
C1 C6 K2 66.81(15) . . ?
C9 C6 K2 114.90(19) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.5(3) . . ?
C15 C10 P1 127.4(2) . . ?
C11 C10 P1 114.8(2) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 C16 117.0(3) . . ?
C10 C11 C16 122.5(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 117.2(3) . . ?
C14 C13 C17 121.8(3) . . ?
C12 C13 C17 120.9(3) . . ?
C13 C14 C15 123.3(3) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C10 119.3(3) . . ?
C14 C15 C18 116.2(3) . . ?
C10 C15 C18 124.5(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 P2 117.6(2) . . ?
C20 C19 P2 123.4(2) . . ?
C24 C19 K1 79.46(16) . . ?
C20 C19 K1 82.39(16) . . ?
P2 C19 K1 101.09(12) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 C25 118.1(3) . . ?
C19 C20 C25 122.4(3) . . ?
C21 C20 K1 84.06(18) . . ?
C19 C20 K1 72.31(16) . . ?
C25 C20 K1 113.12(19) . . ?
C20 C21 C22 122.3(3) . . ?
C20 C21 K1 72.12(17) . . ?
C22 C21 K1 80.33(19) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
K1 C21 H21 119.5 . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 C26 120.6(3) . . ?
C21 C22 C26 121.9(3) . . ?
C23 C22 K1 73.76(18) . . ?
C21 C22 K1 76.35(19) . . ?
C26 C22 K1 120.3(2) . . ?
C24 C23 C22 122.0(3) . . ?
C24 C23 K1 71.63(17) . . ?
C22 C23 K1 82.81(19) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
K1 C23 H23 117.0 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 C27 116.6(3) . . ?
C19 C24 C27 123.3(3) . . ?
C23 C24 K1 84.12(18) . . ?
C19 C24 K1 74.90(16) . . ?
C27 C24 K1 111.75(19) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.6(3) . . ?
C33 C28 P2 127.1(2) . . ?
C29 C28 P2 114.8(2) . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 C34 117.2(3) . . ?
C28 C29 C34 122.4(3) . . ?
C31 C30 C29 122.2(3) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 117.4(3) . . ?
C30 C31 C35 121.1(3) . . ?
C32 C31 C35 121.5(3) . . ?
C31 C32 C33 122.9(3) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C28 119.4(3) . . ?
C32 C33 C36 115.8(3) . . ?
C28 C33 C36 124.8(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 112.1(3) . . ?
O1 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O1 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 110.3(3) . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 109.2(3) . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C41 C40 C39 110.5(3) . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
O1 C41 C40 112.0(3) . . ?
O1 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
O1 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
O2 C42 C43 111.5(3) . . ?
O2 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
O2 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 110.5(3) . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 C45 109.9(3) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 110.4(3) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
O2 C46 C45 111.8(3) . . ?
O2 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
O2 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
O3 C47 C48 111.7(3) . . ?
O3 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
O3 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 110.2(4) . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C49 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C48 109.4(3) . . ?
C50 C49 H49A 109.8 . . ?
C48 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 C49 111.1(3) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
O3 C51 C50 111.6(4) . . ?
O3 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
O3 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
O4 C52 C53 111.5(3) . . ?
O4 C52 K2 46.13(16) . . ?
C53 C52 K2 153.1(3) . . ?
O4 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
K2 C52 H52A 73.5 . . ?
O4 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
K2 C52 H52B 94.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 110.2(3) . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C55 109.8(3) . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C55 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C54 110.3(3) . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
O4 C56 C55 111.6(3) . . ?
O4 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
O4 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
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 O2 2.752(3) . ?
K1 O1 2.843(3) . ?
K1 S1 3.1236(11) . ?
K1 C19 3.155(3) . ?
K1 C24 3.212(3) . ?
K1 S2 3.2681(11) . ?
K1 C20 3.282(3) . ?
K1 C23 3.367(3) . ?
K1 C21 3.430(3) . ?
K1 C22 3.480(3) . ?
K1 P1 3.5360(11) . ?
K1 K2 4.6745(11) . ?
K2 O4 2.669(3) . ?
K2 O3 2.764(3) . ?
K2 S2 3.0976(11) . ?
K2 C2 3.157(3) . ?
K2 C1 3.175(3) . ?
K2 S1 3.2480(11) . ?
K2 C3 3.417(3) . ?
K2 C52 3.453(4) . ?
K2 C6 3.454(3) . ?
K2 P2 3.5030(12) . ?
S1 P1 2.0642(11) . ?
S2 P2 2.0706(11) . ?
P1 C1 1.864(3) . ?
P1 C10 1.868(3) . ?
P2 C19 1.862(3) . ?
P2 C28 1.869(3) . ?
O1 C41 1.429(4) . ?
O1 C37 1.431(4) . ?
O2 C46 1.426(4) . ?
O2 C42 1.433(4) . ?
O3 C47 1.428(5) . ?
O3 C51 1.430(5) . ?
O4 C56 1.428(5) . ?
O4 C52 1.431(4) . ?
C1 C2 1.415(4) . ?
C1 C6 1.419(4) . ?
C2 C3 1.393(5) . ?
C2 C7 1.514(5) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(5) . ?
C4 C8 1.511(5) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.512(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.412(4) . ?
C10 C11 1.422(4) . ?
C11 C12 1.394(4) . ?
C11 C16 1.511(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 C17 1.512(4) . ?
C14 C15 1.400(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.510(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.414(4) . ?
C19 C20 1.416(4) . ?
C20 C21 1.393(5) . ?
C20 C25 1.508(4) . ?
C21 C22 1.397(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(5) . ?
C22 C26 1.509(5) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C27 1.511(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.416(5) . ?
C28 C29 1.424(4) . ?
C29 C30 1.391(4) . ?
C29 C34 1.508(5) . ?
C30 C31 1.384(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(5) . ?
C31 C35 1.512(4) . ?
C32 C33 1.403(4) . ?
C32 H32 0.9500 . ?
C33 C36 1.508(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.510(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.522(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.522(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.502(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.511(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.518(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.529(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.509(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.506(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.522(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.518(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.499(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.499(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.524(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.524(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.509(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
