#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:11:00 +0300 (Fri, 05 May 2023) $
#$Revision: 283291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711909.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_7711909
loop_
_publ_author_name
'Ludwig, Stephan'
'Hamann, Friederike M.'
'Helmdach, Kai'
'Villinger, Alexander'
'Seidel, Wolfram W.'
_publ_section_title
;
 Tuning the potential of redox-active diphosphine ligands based on the
 alkyne complexes
 [Tp*W(CO)L{η²-C₂(PPh₂)₂}].
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              326
_journal_page_last               337
_journal_paper_doi               10.1039/d2dt02794a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety
'C46 H48 B F3 N6 O4.157 P2 S W, 0.333(C5 H12), 1.333(C4 H8 O)'
_chemical_formula_sum            'C53 H62.67 B F3 N6 O5.49 P2 S W'
_chemical_formula_weight         1217.20
_chemical_name_systematic
η2-{Bis(diphenylphosphanyl)ethyne}-carbonyl-hydrido{tris(3,4,5-trimethylpyrazolyl)borato}-κ1-trifluoromethansulfonate-tungsten(II)
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-02 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.383(3)
_cell_angle_beta                 104.409(4)
_cell_angle_gamma                93.786(3)
_cell_formula_units_Z            6
_cell_length_a                   15.1651(9)
_cell_length_b                   21.3862(12)
_cell_length_c                   25.7029(16)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.41
_cell_volume                     7941.9(8)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            212014
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.231
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             3711
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofurane / n-pentane'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
The unit cell contains about eight THF and two n-pentane molecules 
which have been treated as a diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 22035 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3610
_refine_ls_number_reflns         69859
_refine_ls_number_restraints     1449
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0194P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.916
_reflns_number_gt                56838
_reflns_number_total             69859
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02794a2.cif
_cod_data_source_block           is_sl364
_cod_depositor_comments
'Adding full bibliography for 7711895--7711909.cif.'
_cod_database_code               7711909
_shelx_shelxl_version_number     2014/7
_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   0.664
_shelx_estimated_absorpt_t_max   0.835
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'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
W1 W -0.01524(2) -0.03695(2) -0.07614(2) 0.02082(8) Uani 1 1 d . . . . .
P1 P 0.06391(15) -0.15161(10) -0.17696(9) 0.0228(5) Uani 1 1 d . . . . .
P2 P -0.18327(16) -0.16862(10) -0.16308(10) 0.0287(5) Uani 1 1 d . . . . .
O31 O -0.196(3) -0.2232(18) -0.1466(17) 0.029(15) Uiso 0.139(18) 1 d . . P A .
O1 O 0.1843(4) -0.0062(3) -0.0858(3) 0.0351(15) Uani 1 1 d . . . . .
O2 O 0.0229(4) -0.0780(2) -0.0035(2) 0.0273(13) Uani 1 1 d . . . . .
O3 O 0.0580(5) -0.1868(3) -0.0142(3) 0.0404(16) Uani 1 1 d . . . . .
O4 O 0.1810(5) -0.1010(3) 0.0112(3) 0.0407(17) Uani 1 1 d . . . . .
S1 S 0.09101(17) -0.12298(11) 0.01079(9) 0.0324(5) Uani 1 1 d . . . . .
F1 F 0.1523(6) -0.1579(4) 0.1044(3) 0.089(3) Uani 1 1 d . . . . .
F2 F 0.1175(5) -0.0631(3) 0.1097(3) 0.079(2) Uani 1 1 d . . . . .
F3 F 0.0114(5) -0.1421(3) 0.0878(3) 0.075(2) Uani 1 1 d . . . . .
N1 N 0.0173(5) 0.0552(3) -0.0172(3) 0.0246(16) Uani 1 1 d . . . . .
N2 N -0.0496(5) 0.0961(3) -0.0206(3) 0.0274(17) Uani 1 1 d . . . . .
N3 N -0.0638(5) 0.0291(3) -0.1299(3) 0.0211(15) Uani 1 1 d . . . . .
N4 N -0.1271(5) 0.0678(3) -0.1182(3) 0.0229(16) Uani 1 1 d . . . . .
N5 N -0.1437(5) -0.0339(3) -0.0493(3) 0.0245(16) Uani 1 1 d . . . . .
N6 N -0.1869(4) 0.0200(3) -0.0488(3) 0.0218(15) Uani 1 1 d . . . . .
B1 B -0.1425(6) 0.0802(4) -0.0605(4) 0.022(2) Uani 1 1 d . . . . .
H1 H -0.1811 0.1159 -0.0570 0.026 Uiso 1 1 calc R U . . .
C1 C 0.0041(6) -0.1114(4) -0.1319(3) 0.0226(19) Uani 1 1 d . . . . .
C2 C -0.0839(6) -0.1140(4) -0.1305(3) 0.0222(18) Uani 1 1 d . . . . .
C3 C 0.0293(6) -0.2360(4) -0.1817(3) 0.0226(19) Uani 1 1 d . . . . .
C4 C 0.0349(6) -0.2743(4) -0.2286(4) 0.0274(19) Uani 1 1 d . . . . .
H4 H 0.0548 -0.2555 -0.2556 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0121(6) -0.3399(4) -0.2374(4) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.0184 -0.3656 -0.2694 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0198(6) -0.3670(4) -0.1991(4) 0.038(2) Uani 1 1 d . . . . .
H6 H -0.0374 -0.4115 -0.2051 0.046 Uiso 1 1 calc R U . . .
C7 C -0.0259(7) -0.3293(4) -0.1521(4) 0.039(2) Uani 1 1 d . . . . .
H7 H -0.0461 -0.3481 -0.1252 0.047 Uiso 1 1 calc R U . . .
C8 C -0.0024(6) -0.2634(4) -0.1439(4) 0.029(2) Uani 1 1 d . . . . .
H8 H -0.0084 -0.2376 -0.1118 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1843(5) -0.1454(3) -0.1381(3) 0.0242(18) Uani 1 1 d . . . . .
C10 C 0.2138(6) -0.1746(4) -0.0928(4) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.1708 -0.1989 -0.0805 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3067(6) -0.1683(5) -0.0654(4) 0.043(2) Uani 1 1 d . . . . .
H11 H 0.3267 -0.1874 -0.0340 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3681(6) -0.1347(4) -0.0838(4) 0.039(2) Uani 1 1 d . . . . .
H12 H 0.4312 -0.1306 -0.0650 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3404(6) -0.1062(4) -0.1299(4) 0.036(2) Uani 1 1 d . . . . .
H13 H 0.3841 -0.0835 -0.1430 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2478(6) -0.1115(4) -0.1563(4) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.2279 -0.0915 -0.1872 0.035 Uiso 1 1 calc R U . . .
C15A C -0.1813(12) -0.1755(10) -0.2362(5) 0.040(2) Uani 0.61(3) 1 d G U P A 1
C16A C -0.1899(12) -0.1241(9) -0.2639(6) 0.041(2) Uani 0.61(3) 1 d G U P A 1
H16A H -0.1968 -0.0835 -0.2456 0.049 Uiso 0.61(3) 1 calc R U P A 1
C17A C -0.1884(11) -0.1320(9) -0.3183(6) 0.043(3) Uani 0.61(3) 1 d G U P A 1
H17A H -0.1943 -0.0969 -0.3372 0.051 Uiso 0.61(3) 1 calc R U P A 1
C18A C -0.1783(9) -0.1914(11) -0.3450(4) 0.043(3) Uani 0.61(3) 1 d G U P A 1
H18A H -0.1773 -0.1968 -0.3822 0.052 Uiso 0.61(3) 1 calc R U P A 1
C19A C -0.1697(11) -0.2428(10) -0.3174(6) 0.041(3) Uani 0.61(3) 1 d G U P A 1
H19A H -0.1628 -0.2834 -0.3357 0.049 Uiso 0.61(3) 1 calc R U P A 1
C20A C -0.1712(11) -0.2349(9) -0.2630(6) 0.040(2) Uani 0.61(3) 1 d G U P A 1
H20A H -0.1653 -0.2700 -0.2441 0.048 Uiso 0.61(3) 1 calc R U P A 1
C5B C -0.1813(19) -0.1830(15) -0.2338(8) 0.040(3) Uani 0.39(3) 1 d G U P A 2
C6B C -0.187(2) -0.2468(14) -0.2560(9) 0.041(3) Uani 0.39(3) 1 d G U P A 2
H6B H -0.1912 -0.2786 -0.2342 0.050 Uiso 0.39(3) 1 calc R U P A 2
C7B C -0.1857(18) -0.2643(13) -0.3101(10) 0.042(3) Uani 0.39(3) 1 d G U P A 2
H7B H -0.1894 -0.3080 -0.3252 0.051 Uiso 0.39(3) 1 calc R U P A 2
C8B C -0.1791(15) -0.2179(16) -0.3420(7) 0.043(3) Uani 0.39(3) 1 d G U P A 2
H8B H -0.1783 -0.2298 -0.3789 0.051 Uiso 0.39(3) 1 calc R U P A 2
C9B C -0.1736(17) -0.1540(14) -0.3198(9) 0.041(3) Uani 0.39(3) 1 d G U P A 2
H9B H -0.1691 -0.1223 -0.3416 0.050 Uiso 0.39(3) 1 calc R U P A 2
C10B C -0.1747(19) -0.1366(12) -0.2657(10) 0.041(3) Uani 0.39(3) 1 d G U P A 2
H10B H -0.1710 -0.0929 -0.2506 0.050 Uiso 0.39(3) 1 calc R U P A 2
C21 C -0.2799(6) -0.1230(4) -0.1615(3) 0.0249(19) Uani 1 1 d . . . . .
C22 C -0.2821(6) -0.0590(4) -0.1683(4) 0.031(2) Uani 1 1 d . . . . .
H22 H -0.2291 -0.0361 -0.1725 0.037 Uiso 1 1 calc R U . . .
C23 C -0.3604(6) -0.0289(4) -0.1691(4) 0.035(2) Uani 1 1 d . . . . .
H23 H -0.3617 0.0140 -0.1746 0.042 Uiso 1 1 calc R U . . .
C24 C -0.4350(6) -0.0611(4) -0.1619(4) 0.035(2) Uani 1 1 d . . . . .
H24 H -0.4880 -0.0399 -0.1617 0.042 Uiso 1 1 calc R U . . .
C25 C -0.4365(6) -0.1240(5) -0.1549(4) 0.036(2) Uani 1 1 d . . . . .
H25 H -0.4898 -0.1456 -0.1499 0.043 Uiso 1 1 calc R U . . .
C26 C -0.3594(6) -0.1547(4) -0.1552(4) 0.030(2) Uani 1 1 d . . . . .
H26 H -0.3603 -0.1982 -0.1512 0.037 Uiso 1 1 calc R U . . .
C27 C 0.1105(7) -0.0189(4) -0.0823(3) 0.028(2) Uani 1 1 d . . . . .
C28 C 0.0917(9) -0.1219(6) 0.0822(4) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.0911(6) 0.0833(4) 0.0227(4) 0.030(2) Uani 1 1 d . . . . .
C30 C 0.0729(7) 0.1427(4) 0.0444(4) 0.035(2) Uani 1 1 d . . . . .
C31 C -0.0151(6) 0.1497(4) 0.0173(4) 0.029(2) Uani 1 1 d . . . . .
C32 C 0.1790(6) 0.0553(4) 0.0389(4) 0.042(3) Uani 1 1 d . . . . .
H32A H 0.2218 0.0848 0.0687 0.064 Uiso 1 1 calc R U . . .
H32B H 0.1679 0.0149 0.0512 0.064 Uiso 1 1 calc R U . . .
H32C H 0.2054 0.0479 0.0077 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1382(8) 0.1906(5) 0.0889(5) 0.058(3) Uani 1 1 d . . . . .
H33A H 0.1965 0.1730 0.1009 0.088 Uiso 1 1 calc R U . . .
H33B H 0.1489 0.2298 0.0749 0.088 Uiso 1 1 calc R U . . .
H33C H 0.1115 0.2000 0.1199 0.088 Uiso 1 1 calc R U . . .
C34 C -0.0718(7) 0.2041(4) 0.0238(4) 0.042(3) Uani 1 1 d . . . . .
H34A H -0.1323 0.1937 -0.0021 0.064 Uiso 1 1 calc R U . . .
H34B H -0.0787 0.2113 0.0610 0.064 Uiso 1 1 calc R U . . .
H34C H -0.0412 0.2425 0.0167 0.064 Uiso 1 1 calc R U . . .
C35 C -0.0518(6) 0.0390(3) -0.1784(3) 0.0218(18) Uani 1 1 d . . . . .
C36 C -0.1083(6) 0.0831(4) -0.1990(3) 0.0252(19) Uani 1 1 d . . . . .
C37 C -0.1555(6) 0.1003(4) -0.1599(3) 0.0248(19) Uani 1 1 d . . . . .
C38 C 0.0135(6) 0.0061(4) -0.2057(4) 0.031(2) Uani 1 1 d . . . . .
H38A H 0.0105 0.0208 -0.2405 0.047 Uiso 1 1 calc R U . . .
H38B H 0.0759 0.0161 -0.1821 0.047 Uiso 1 1 calc R U . . .
H38C H -0.0034 -0.0399 -0.2124 0.047 Uiso 1 1 calc R U . . .
C39 C -0.1141(7) 0.1087(4) -0.2504(4) 0.039(2) Uani 1 1 d . . . . .
H39A H -0.1599 0.1391 -0.2545 0.059 Uiso 1 1 calc R U . . .
H39B H -0.0543 0.1301 -0.2492 0.059 Uiso 1 1 calc R U . . .
H39C H -0.1318 0.0737 -0.2814 0.059 Uiso 1 1 calc R U . . .
C40 C -0.2246(6) 0.1475(4) -0.1593(4) 0.035(2) Uani 1 1 d . . . . .
H40A H -0.2356 0.1655 -0.1930 0.053 Uiso 1 1 calc R U . . .
H40B H -0.2821 0.1261 -0.1566 0.053 Uiso 1 1 calc R U . . .
H40C H -0.2011 0.1816 -0.1280 0.053 Uiso 1 1 calc R U . . .
C41 C -0.1953(6) -0.0776(4) -0.0325(4) 0.028(2) Uani 1 1 d . . . . .
C42 C -0.2728(6) -0.0512(4) -0.0227(3) 0.027(2) Uani 1 1 d . . . . .
C43 C -0.2646(6) 0.0094(4) -0.0323(4) 0.031(2) Uani 1 1 d . . . . .
C44 C -0.1732(6) -0.1434(4) -0.0271(4) 0.032(2) Uani 1 1 d . . . . .
H44A H -0.2205 -0.1654 -0.0145 0.048 Uiso 1 1 calc R U . . .
H44B H -0.1708 -0.1663 -0.0626 0.048 Uiso 1 1 calc R U . . .
H44C H -0.1136 -0.1419 -0.0008 0.048 Uiso 1 1 calc R U . . .
C45 C -0.3458(7) -0.0840(4) -0.0043(4) 0.041(2) Uani 1 1 d . . . . .
H45A H -0.3325 -0.1277 -0.0011 0.061 Uiso 1 1 calc R U . . .
H45B H -0.3483 -0.0614 0.0313 0.061 Uiso 1 1 calc R U . . .
H45C H -0.4049 -0.0846 -0.0308 0.061 Uiso 1 1 calc R U . . .
C46 C -0.3284(6) 0.0601(4) -0.0283(4) 0.040(2) Uani 1 1 d . . . . .
H46A H -0.3034 0.0990 -0.0378 0.060 Uiso 1 1 calc R U . . .
H46B H -0.3885 0.0453 -0.0536 0.060 Uiso 1 1 calc R U . . .
H46C H -0.3349 0.0688 0.0090 0.060 Uiso 1 1 calc R U . . .
W2 W 0.32858(2) -0.06743(2) 0.62264(2) 0.02112(8) Uani 1 1 d . . . . .
P4 P 0.16670(17) 0.03258(10) 0.55002(9) 0.0263(5) Uani 1 1 d . . . . .
O30 O 0.201(2) 0.0864(13) 0.5345(12) 0.0263(5) Uani 0.186(11) 1 d . . P . .
O5 O 0.3672(4) -0.0695(3) 0.7476(2) 0.0314(14) Uani 1 1 d . . . . .
O6 O 0.4546(4) -0.0149(2) 0.6258(2) 0.0289(14) Uani 1 1 d . . . . .
O7 O 0.4674(6) 0.0990(3) 0.6500(3) 0.065(2) Uani 1 1 d . . . . .
O8 O 0.5322(5) 0.0357(3) 0.7189(3) 0.059(2) Uani 1 1 d . . . . .
S2 S 0.50549(18) 0.04268(12) 0.66341(12) 0.0467(7) Uani 1 1 d D . . . .
C74A C 0.6128(11) 0.0469(9) 0.6429(8) 0.081(3) Uani 0.79(3) 1 d D U P B 1
F4A F 0.6608(7) 0.0024(8) 0.6581(6) 0.087(3) Uani 0.79(3) 1 d D U P B 1
F5A F 0.5989(7) 0.0475(8) 0.5909(5) 0.091(3) Uani 0.79(3) 1 d D U P B 1
F6A F 0.6610(8) 0.1036(8) 0.6698(7) 0.109(4) Uani 0.79(3) 1 d D U P B 1
C74B C 0.601(2) 0.0258(19) 0.6318(14) 0.086(5) Uiso 0.21(3) 1 d D U P B 2
F4B F 0.639(3) -0.025(2) 0.6425(18) 0.084(6) Uiso 0.21(3) 1 d D U P B 2
F5B F 0.582(3) 0.022(2) 0.5786(13) 0.087(6) Uiso 0.21(3) 1 d D U P B 2
F6B F 0.6700(19) 0.075(2) 0.6502(19) 0.093(5) Uiso 0.21(3) 1 d D U P B 2
N7 N 0.2225(5) -0.1451(3) 0.6076(3) 0.0235(16) Uani 1 1 d . . . . .
N8 N 0.2112(5) -0.1927(3) 0.5626(3) 0.0244(16) Uani 1 1 d . . . . .
N9 N 0.3260(5) -0.0841(3) 0.5350(3) 0.0240(16) Uani 1 1 d . . . . .
N10 N 0.2998(5) -0.1433(3) 0.5043(3) 0.0291(17) Uani 1 1 d . . . . .
N11 N 0.4105(5) -0.1492(3) 0.6191(3) 0.0246(16) Uani 1 1 d . . . . .
N12 N 0.3782(5) -0.2004(3) 0.5768(3) 0.0308(19) Uani 1 1 d . . . . .
B2 B 0.2879(7) -0.2002(4) 0.5338(4) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.2745 -0.2409 0.5072 0.029 Uiso 1 1 calc R U . . .
C47 C 0.2640(6) 0.0043(3) 0.6553(4) 0.026(2) Uani 1 1 d . . . . .
C48 C 0.2383(6) -0.0047(3) 0.6010(3) 0.0222(18) Uani 1 1 d . . . . .
C49 C 0.1991(6) 0.1228(3) 0.6863(3) 0.0232(18) Uani 1 1 d D . . . .
C50 C 0.1262(6) 0.1495(4) 0.7017(4) 0.034(2) Uani 1 1 d . . . . .
H50 H 0.0927 0.1286 0.7220 0.041 Uiso 1 1 calc R U . . .
C51 C 0.1034(7) 0.2079(4) 0.6865(4) 0.044(3) Uani 1 1 d . . . . .
H51 H 0.0535 0.2263 0.6966 0.053 Uiso 1 1 calc R U . . .
C52 C 0.1499(7) 0.2388(4) 0.6581(4) 0.043(3) Uani 1 1 d . . . . .
H52 H 0.1329 0.2783 0.6483 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2240(7) 0.2121(4) 0.6430(4) 0.036(2) Uani 1 1 d . . . . .
H53 H 0.2573 0.2339 0.6230 0.043 Uiso 1 1 calc R U . . .
C54 C 0.2488(7) 0.1544(4) 0.6570(4) 0.035(2) Uani 1 1 d . . . . .
H54 H 0.2990 0.1365 0.6469 0.042 Uiso 1 1 calc R U . . .
P3A P 0.2194(7) 0.0464(3) 0.7085(4) 0.0246(15) Uani 0.66(2) 1 d D U P C 1
C55A C 0.3141(8) 0.0694(5) 0.7698(3) 0.0289(19) Uani 0.66(2) 1 d DG U P C 1
C56A C 0.3035(8) 0.0463(5) 0.8160(4) 0.030(2) Uani 0.66(2) 1 d DG U P C 1
H56A H 0.2508 0.0185 0.8139 0.036 Uiso 0.66(2) 1 calc R U P C 1
C57A C 0.3700(10) 0.0640(5) 0.8652(3) 0.033(2) Uani 0.66(2) 1 d DG U P C 1
H57A H 0.3627 0.0482 0.8967 0.040 Uiso 0.66(2) 1 calc R U P C 1
C58A C 0.4471(9) 0.1047(5) 0.8682(3) 0.034(2) Uani 0.66(2) 1 d DG U P C 1
H58A H 0.4925 0.1168 0.9018 0.040 Uiso 0.66(2) 1 calc R U P C 1
C59A C 0.4577(8) 0.1278(4) 0.8221(4) 0.036(2) Uani 0.66(2) 1 d DG U P C 1
H59A H 0.5104 0.1557 0.8241 0.043 Uiso 0.66(2) 1 calc R U P C 1
C60A C 0.3912(8) 0.1102(5) 0.7729(4) 0.034(2) Uani 0.66(2) 1 d DG U P C 1
H60A H 0.3985 0.1260 0.7414 0.041 Uiso 0.66(2) 1 calc R U P C 1
P3B P 0.2353(13) 0.0499(6) 0.7107(8) 0.020(3) Uiso 0.34(2) 1 d D U P C 2
C55B C 0.3375(14) 0.0736(10) 0.7674(6) 0.029(2) Uiso 0.34(2) 1 d DG U P C 2
C56B C 0.4129(14) 0.1117(10) 0.7638(7) 0.035(3) Uiso 0.34(2) 1 d DG U P C 2
H56B H 0.4152 0.1234 0.7298 0.042 Uiso 0.34(2) 1 calc R U P C 2
C57B C 0.4849(14) 0.1328(9) 0.8098(9) 0.037(3) Uiso 0.34(2) 1 d DG U P C 2
H57B H 0.5364 0.1589 0.8073 0.044 Uiso 0.34(2) 1 calc R U P C 2
C58B C 0.4815(16) 0.1158(10) 0.8595(7) 0.033(3) Uiso 0.34(2) 1 d DG U P C 2
H58B H 0.5308 0.1302 0.8909 0.040 Uiso 0.34(2) 1 calc R U P C 2
C59B C 0.4062(18) 0.0777(11) 0.8632(6) 0.033(2) Uiso 0.34(2) 1 d DG U P C 2
H59B H 0.4039 0.0661 0.8971 0.039 Uiso 0.34(2) 1 calc R U P C 2
C60B C 0.3342(15) 0.0566(10) 0.8171(7) 0.032(2) Uiso 0.34(2) 1 d DG U P C 2
H60B H 0.2827 0.0306 0.8196 0.038 Uiso 0.34(2) 1 calc R U P C 2
C61 C 0.1279(6) -0.0301(4) 0.4914(3) 0.0273(19) Uani 1 1 d . . . . .
C62 C 0.0976(6) -0.0922(4) 0.4920(4) 0.030(2) Uani 1 1 d . . . . .
H62 H 0.1000 -0.1049 0.5262 0.036 Uiso 1 1 calc R U . . .
C63 C 0.0643(6) -0.1364(4) 0.4456(4) 0.038(2) Uani 1 1 d . . . . .
H63 H 0.0433 -0.1786 0.4477 0.045 Uiso 1 1 calc R U . . .
C64 C 0.0618(7) -0.1186(5) 0.3955(4) 0.040(2) Uani 1 1 d . . . . .
H64 H 0.0390 -0.1489 0.3631 0.048 Uiso 1 1 calc R U . . .
C65 C 0.0920(7) -0.0571(5) 0.3922(4) 0.045(3) Uani 1 1 d . . . . .
H65 H 0.0901 -0.0453 0.3577 0.054 Uiso 1 1 calc R U . . .
C66 C 0.1253(6) -0.0128(4) 0.4399(4) 0.037(2) Uani 1 1 d . . . . .
H66 H 0.1464 0.0294 0.4378 0.045 Uiso 1 1 calc R U . . .
C67 C 0.0626(6) 0.0379(4) 0.5737(3) 0.0243(19) Uani 1 1 d . . . . .
C68 C 0.0315(6) -0.0052(4) 0.6010(4) 0.031(2) Uani 1 1 d . . . . .
H68 H 0.0657 -0.0396 0.6098 0.037 Uiso 1 1 calc R U . . .
C69 C -0.0497(7) 0.0008(5) 0.6161(4) 0.043(2) Uani 1 1 d . . . . .
H69 H -0.0705 -0.0295 0.6351 0.052 Uiso 1 1 calc R U . . .
C70 C -0.1008(7) 0.0508(5) 0.6034(4) 0.047(3) Uani 1 1 d . . . . .
H70 H -0.1561 0.0552 0.6140 0.057 Uiso 1 1 calc R U . . .
C71 C -0.0708(7) 0.0926(5) 0.5761(4) 0.045(3) Uani 1 1 d . . . . .
H71 H -0.1066 0.1261 0.5664 0.054 Uiso 1 1 calc R U . . .
C72 C 0.0116(6) 0.0886(4) 0.5613(4) 0.035(2) Uani 1 1 d . . . . .
H72 H 0.0328 0.1198 0.5432 0.043 Uiso 1 1 calc R U . . .
C73 C 0.3553(6) -0.0678(3) 0.7009(4) 0.0236(19) Uani 1 1 d . . . . .
C75 C 0.1567(6) -0.1615(4) 0.6326(3) 0.026(2) Uani 1 1 d . . . . .
C76 C 0.1044(6) -0.2180(4) 0.6027(4) 0.0240(19) Uani 1 1 d . . . . .
C77 C 0.1418(6) -0.2363(4) 0.5605(4) 0.026(2) Uani 1 1 d . . . . .
C78 C 0.1445(6) -0.1251(4) 0.6834(3) 0.028(2) Uani 1 1 d . . . . .
H78A H 0.0930 -0.1461 0.6933 0.042 Uiso 1 1 calc R U . . .
H78B H 0.2005 -0.1232 0.7128 0.042 Uiso 1 1 calc R U . . .
H78C H 0.1318 -0.0819 0.6779 0.042 Uiso 1 1 calc R U . . .
C79 C 0.0273(7) -0.2528(4) 0.6177(4) 0.040(2) Uani 1 1 d . . . . .
H79A H 0.0152 -0.2281 0.6499 0.060 Uiso 1 1 calc R U . . .
H79B H -0.0279 -0.2585 0.5872 0.060 Uiso 1 1 calc R U . . .
H79C H 0.0443 -0.2945 0.6257 0.060 Uiso 1 1 calc R U . . .
C80 C 0.1147(6) -0.2951(4) 0.5189(4) 0.032(2) Uani 1 1 d . . . . .
H80A H 0.0627 -0.3197 0.5253 0.049 Uiso 1 1 calc R U . . .
H80B H 0.0972 -0.2836 0.4825 0.049 Uiso 1 1 calc R U . . .
H80C H 0.1664 -0.3207 0.5216 0.049 Uiso 1 1 calc R U . . .
C81 C 0.3449(6) -0.0459(4) 0.4998(4) 0.029(2) Uani 1 1 d . . . . .
C82 C 0.3302(6) -0.0810(4) 0.4486(4) 0.031(2) Uani 1 1 d . . . . .
C83 C 0.3025(6) -0.1432(4) 0.4525(4) 0.033(2) Uani 1 1 d . . . . .
C84 C 0.3723(7) 0.0230(4) 0.5152(4) 0.043(3) Uani 1 1 d . . . . .
H84A H 0.3821 0.0402 0.4835 0.064 Uiso 1 1 calc R U . . .
H84B H 0.3240 0.0439 0.5277 0.064 Uiso 1 1 calc R U . . .
H84C H 0.4292 0.0309 0.5445 0.064 Uiso 1 1 calc R U . . .
C85 C 0.3424(7) -0.0562(5) 0.3991(4) 0.045(3) Uani 1 1 d . . . . .
H85A H 0.3275 -0.0909 0.3680 0.068 Uiso 1 1 calc R U . . .
H85B H 0.3016 -0.0231 0.3914 0.068 Uiso 1 1 calc R U . . .
H85C H 0.4060 -0.0381 0.4056 0.068 Uiso 1 1 calc R U . . .
C86 C 0.2779(7) -0.2003(4) 0.4098(4) 0.047(3) Uani 1 1 d . . . . .
H86A H 0.2850 -0.1891 0.3753 0.070 Uiso 1 1 calc R U . . .
H86B H 0.3182 -0.2328 0.4204 0.070 Uiso 1 1 calc R U . . .
H86C H 0.2142 -0.2169 0.4053 0.070 Uiso 1 1 calc R U . . .
C87 C 0.4874(6) -0.1660(4) 0.6513(4) 0.029(2) Uani 1 1 d . . . . .
C88 C 0.5059(6) -0.2259(4) 0.6310(4) 0.033(2) Uani 1 1 d . . . . .
C89 C 0.4362(6) -0.2461(4) 0.5835(4) 0.035(2) Uani 1 1 d . . . . .
C90 C 0.5440(6) -0.1240(4) 0.7002(4) 0.035(2) Uani 1 1 d . . . . .
H90A H 0.5960 -0.1456 0.7173 0.053 Uiso 1 1 calc R U . . .
H90B H 0.5667 -0.0848 0.6900 0.053 Uiso 1 1 calc R U . . .
H90C H 0.5071 -0.1137 0.7260 0.053 Uiso 1 1 calc R U . . .
C91 C 0.5828(7) -0.2615(5) 0.6542(5) 0.059(3) Uani 1 1 d . . . . .
H91A H 0.5779 -0.3027 0.6307 0.089 Uiso 1 1 calc R U . . .
H91B H 0.6411 -0.2371 0.6564 0.089 Uiso 1 1 calc R U . . .
H91C H 0.5804 -0.2682 0.6907 0.089 Uiso 1 1 calc R U . . .
C92 C 0.4202(7) -0.3077(4) 0.5428(5) 0.052(3) Uani 1 1 d . . . . .
H92A H 0.4689 -0.3345 0.5545 0.078 Uiso 1 1 calc R U . . .
H92B H 0.3609 -0.3302 0.5410 0.078 Uiso 1 1 calc R U . . .
H92C H 0.4206 -0.2980 0.5068 0.078 Uiso 1 1 calc R U . . .
W3 W 0.97468(2) 0.46440(2) 0.92728(2) 0.02339(8) Uani 1 1 d . . . . .
P5 P 1.0694(2) 0.34714(11) 0.83794(12) 0.0389(7) Uani 1 1 d . . . . .
O27 O 1.130(3) 0.3726(15) 0.8115(15) 0.0389(7) Uani 0.173(12) 1 d . . P . .
O9 O 0.9203(4) 0.4597(3) 0.8013(3) 0.0331(15) Uani 1 1 d . . . . .
O10 O 0.8526(4) 0.4139(2) 0.9329(2) 0.0296(14) Uani 1 1 d . . . . .
O11 O 0.7499(5) 0.3600(3) 0.8462(3) 0.058(2) Uani 1 1 d . . . . .
O12 O 0.8123(5) 0.3008(3) 0.9189(3) 0.059(2) Uani 1 1 d . . . . .
S3 S 0.78548(19) 0.35924(11) 0.90263(11) 0.0425(6) Uani 1 1 d . . . . .
F7 F 0.6581(4) 0.4297(4) 0.9189(3) 0.078(2) Uani 1 1 d . . . . .
F8 F 0.7155(4) 0.3832(3) 0.9861(3) 0.0679(18) Uani 1 1 d . . . . .
F9 F 0.6248(5) 0.3280(4) 0.9141(4) 0.107(3) Uani 1 1 d . . . . .
N13 N 0.9878(5) 0.4862(3) 1.0169(3) 0.0243(16) Uani 1 1 d . . . . .
N14 N 1.0131(5) 0.5475(3) 1.0437(3) 0.0274(17) Uani 1 1 d . . . . .
N15 N 0.8912(5) 0.5464(3) 0.9299(3) 0.0260(16) Uani 1 1 d . . . . .
N16 N 0.9256(5) 0.5987(3) 0.9691(3) 0.0235(17) Uani 1 1 d . . . . .
N17 N 1.0762(5) 0.5432(3) 0.9346(3) 0.0244(16) Uani 1 1 d . . . . .
N18 N 1.0906(5) 0.5916(3) 0.9786(3) 0.0243(16) Uani 1 1 d . . . . .
B3 B 1.0201(7) 0.6008(4) 1.0109(4) 0.026(2) Uani 1 1 d . . . . .
H3 H 1.0351 0.6429 1.0357 0.031 Uiso 1 1 calc R U . . .
C93 C 1.0368(6) 0.3912(4) 0.8935(4) 0.027(2) Uani 1 1 d . . . . .
C94 C 1.0705(6) 0.4040(4) 0.9486(4) 0.030(2) Uani 1 1 d D . . . .
C95 C 0.9614(8) 0.3216(4) 0.7841(4) 0.042(3) Uani 1 1 d . . . . .
C96 C 0.9603(9) 0.3332(5) 0.7318(5) 0.062(4) Uani 1 1 d . . . . .
H96 H 1.0114 0.3544 0.7240 0.074 Uiso 1 1 calc R U . . .
C97 C 0.8757(9) 0.3108(5) 0.6903(4) 0.054(3) Uani 1 1 d . . . . .
H97 H 0.8719 0.3183 0.6544 0.065 Uiso 1 1 calc R U . . .
C98 C 0.8021(10) 0.2799(5) 0.6995(5) 0.069(4) Uani 1 1 d . . . . .
H98 H 0.7493 0.2646 0.6704 0.083 Uiso 1 1 calc R U . . .
C99 C 0.8049(9) 0.2709(5) 0.7518(5) 0.066(3) Uani 1 1 d . . . . .
H99 H 0.7530 0.2516 0.7601 0.079 Uiso 1 1 calc R U . . .
C100 C 0.8864(8) 0.2910(5) 0.7923(4) 0.052(3) Uani 1 1 d . . . . .
H100 H 0.8892 0.2826 0.8279 0.063 Uiso 1 1 calc R U . . .
C101 C 1.0974(7) 0.2718(4) 0.8603(4) 0.036(2) Uani 1 1 d . . . . .
C102 C 1.0537(6) 0.2403(4) 0.8920(4) 0.036(2) Uani 1 1 d . . . . .
H102 H 1.0046 0.2578 0.9038 0.043 Uiso 1 1 calc R U . . .
C103 C 1.0818(7) 0.1832(4) 0.9064(4) 0.046(3) Uani 1 1 d . . . . .
H103 H 1.0541 0.1626 0.9296 0.055 Uiso 1 1 calc R U . . .
C104 C 1.1505(8) 0.1567(4) 0.8868(4) 0.051(3) Uani 1 1 d . . . . .
H104 H 1.1678 0.1168 0.8956 0.061 Uiso 1 1 calc R U . . .
C105 C 1.1949(8) 0.1871(5) 0.8545(5) 0.054(3) Uani 1 1 d . . . . .
H105 H 1.2429 0.1692 0.8417 0.065 Uiso 1 1 calc R U . . .
C106 C 1.1662(7) 0.2442(4) 0.8420(4) 0.040(2) Uani 1 1 d . . . . .
H106 H 1.1952 0.2655 0.8197 0.048 Uiso 1 1 calc R U . . .
C107 C 1.2430(6) 0.3543(4) 0.9752(4) 0.040(2) Uani 1 1 d D . . . .
C108 C 1.2807(8) 0.2997(5) 0.9865(5) 0.057(3) Uani 1 1 d . . . . .
H108 H 1.2544 0.2727 1.0061 0.069 Uiso 1 1 calc R U . . .
C109 C 1.3607(8) 0.2834(6) 0.9685(5) 0.066(4) Uani 1 1 d . . . . .
H109 H 1.3872 0.2453 0.9749 0.079 Uiso 1 1 calc R U . . .
C110 C 1.3962(9) 0.3251(8) 0.9419(5) 0.074(4) Uani 1 1 d . . . . .
H110 H 1.4511 0.3164 0.9321 0.089 Uiso 1 1 calc R U . . .
C111 C 1.3590(10) 0.3780(7) 0.9286(5) 0.080(4) Uani 1 1 d . . . . .
H111 H 1.3857 0.4043 0.9085 0.096 Uiso 1 1 calc R U . . .
C112 C 1.2811(8) 0.3936(5) 0.9445(5) 0.058(3) Uani 1 1 d . . . . .
H112 H 1.2534 0.4304 0.9350 0.070 Uiso 1 1 calc R U . . .
P6A P 1.1431(3) 0.3696(3) 1.00020(17) 0.0375(12) Uani 0.825(15) 1 d D . P D 1
C113 C 1.1894(9) 0.4350(6) 1.0548(4) 0.051(4) Uani 0.825(15) 1 d D . P D 1
C114 C 1.1976(11) 0.4242(8) 1.1071(5) 0.087(6) Uani 0.825(15) 1 d D . P D 1
H114 H 1.1730 0.3845 1.1127 0.104 Uiso 0.825(15) 1 calc R U P D 1
C115 C 1.2401(11) 0.4692(9) 1.1513(5) 0.098(7) Uani 0.825(15) 1 d D . P D 1
H115 H 1.2533 0.4582 1.1867 0.117 Uiso 0.825(15) 1 calc R U P D 1
C116 C 1.2638(13) 0.5302(8) 1.1449(7) 0.086(7) Uani 0.825(15) 1 d D . P D 1
H116 H 1.2847 0.5631 1.1757 0.103 Uiso 0.825(15) 1 calc R U P D 1
C117 C 1.2567(10) 0.5429(6) 1.0932(6) 0.087(7) Uani 0.825(15) 1 d D . P D 1
H117 H 1.2770 0.5839 1.0880 0.105 Uiso 0.825(15) 1 calc R U P D 1
C118 C 1.2194(10) 0.4952(5) 1.0484(5) 0.060(4) Uani 0.825(15) 1 d D . P D 1
H118 H 1.2145 0.5042 1.0128 0.072 Uiso 0.825(15) 1 calc R U P D 1
P6B P 1.1577(11) 0.3887(12) 1.0059(6) 0.057(9) Uiso 0.175(15) 1 d D U P D 2
C13B C 1.215(4) 0.4608(16) 1.0502(11) 0.055(9) Uiso 0.175(15) 1 d DG U P D 2
C14B C 1.251(3) 0.5079(17) 1.0273(12) 0.055(9) Uiso 0.175(15) 1 d DG U P D 2
H14B H 1.2446 0.5019 0.9891 0.066 Uiso 0.175(15) 1 calc R U P D 2
C15B C 1.297(3) 0.5637(14) 1.0602(16) 0.056(9) Uiso 0.175(15) 1 d DG U P D 2
H15B H 1.3223 0.5959 1.0445 0.068 Uiso 0.175(15) 1 calc R U P D 2
C16B C 1.307(3) 0.5724(15) 1.1160(15) 0.059(10) Uiso 0.175(15) 1 d DG U P D 2
H16B H 1.3386 0.6105 1.1386 0.071 Uiso 0.175(15) 1 calc R U P D 2
C17B C 1.271(4) 0.5253(18) 1.1390(11) 0.056(10) Uiso 0.175(15) 1 d DG U P D 2
H17B H 1.2772 0.5312 1.1772 0.068 Uiso 0.175(15) 1 calc R U P D 2
C18B C 1.224(4) 0.4695(17) 1.1061(11) 0.054(9) Uiso 0.175(15) 1 d DG U P D 2
H18B H 1.1994 0.4373 1.1218 0.065 Uiso 0.175(15) 1 calc R U P D 2
C119 C 0.9377(6) 0.4596(4) 0.8474(4) 0.035(2) Uani 1 1 d . . . . .
C120 C 0.6908(7) 0.3760(6) 0.9320(5) 0.054(3) Uani 1 1 d . . . . .
C121 C 0.9762(6) 0.4518(4) 1.0546(4) 0.0252(19) Uani 1 1 d . . . . .
C122 C 0.9931(6) 0.4919(4) 1.1056(4) 0.028(2) Uani 1 1 d . . . . .
C123 C 1.0173(6) 0.5515(4) 1.0968(3) 0.0245(18) Uani 1 1 d . . . . .
C124 C 0.9486(7) 0.3820(4) 1.0444(4) 0.034(2) Uani 1 1 d . . . . .
H12A H 0.9448 0.3683 1.0786 0.051 Uiso 1 1 calc R U . . .
H12B H 0.8887 0.3723 1.0178 0.051 Uiso 1 1 calc R U . . .
H12C H 0.9941 0.3596 1.0301 0.051 Uiso 1 1 calc R U . . .
C125 C 0.9877(7) 0.4721(4) 1.1593(4) 0.042(2) Uani 1 1 d . . . . .
H12D H 0.9684 0.4264 1.1534 0.063 Uiso 1 1 calc R U . . .
H12E H 1.0480 0.4815 1.1855 0.063 Uiso 1 1 calc R U . . .
H12F H 0.9432 0.4956 1.1737 0.063 Uiso 1 1 calc R U . . .
C126 C 1.0430(7) 0.6119(4) 1.1370(4) 0.036(2) Uani 1 1 d . . . . .
H12G H 1.0415 0.6033 1.1732 0.054 Uiso 1 1 calc R U . . .
H12H H 1.1049 0.6296 1.1381 0.054 Uiso 1 1 calc R U . . .
H12I H 0.9996 0.6425 1.1260 0.054 Uiso 1 1 calc R U . . .
C127 C 0.8129(6) 0.5603(4) 0.8972(4) 0.032(2) Uani 1 1 d . . . . .
C128 C 0.7988(6) 0.6224(4) 0.9169(4) 0.031(2) Uani 1 1 d . . . . .
C129 C 0.8693(6) 0.6452(4) 0.9619(4) 0.029(2) Uani 1 1 d . . . . .
C130 C 0.7543(7) 0.5178(5) 0.8492(4) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.7019 0.5393 0.8328 0.067 Uiso 1 1 calc R U . . .
H13B H 0.7896 0.5068 0.8226 0.067 Uiso 1 1 calc R U . . .
H13C H 0.7324 0.4790 0.8603 0.067 Uiso 1 1 calc R U . . .
C131 C 0.7185(7) 0.6562(5) 0.8907(4) 0.050(3) Uani 1 1 d . . . . .
H13D H 0.6791 0.6277 0.8590 0.075 Uiso 1 1 calc R U . . .
H13E H 0.6833 0.6683 0.9172 0.075 Uiso 1 1 calc R U . . .
H13F H 0.7414 0.6944 0.8792 0.075 Uiso 1 1 calc R U . . .
C132 C 0.8886(7) 0.7068(4) 0.9989(4) 0.042(3) Uani 1 1 d . . . . .
H13G H 0.8402 0.7338 0.9869 0.063 Uiso 1 1 calc R U . . .
H13H H 0.8906 0.6999 1.0360 0.063 Uiso 1 1 calc R U . . .
H13I H 0.9477 0.7277 0.9983 0.063 Uiso 1 1 calc R U . . .
C133 C 1.1378(6) 0.5554(4) 0.9066(4) 0.029(2) Uani 1 1 d . . . . .
C134 C 1.1900(7) 0.6120(4) 0.9316(4) 0.036(2) Uani 1 1 d . . . . .
C135 C 1.1592(6) 0.6349(4) 0.9770(4) 0.032(2) Uani 1 1 d . . . . .
C136 C 1.1446(7) 0.5171(4) 0.8555(4) 0.037(2) Uani 1 1 d . . . . .
H13J H 1.1952 0.5364 0.8437 0.055 Uiso 1 1 calc R U . . .
H13K H 1.1560 0.4738 0.8615 0.055 Uiso 1 1 calc R U . . .
H13L H 1.0872 0.5157 0.8273 0.055 Uiso 1 1 calc R U . . .
C137 C 1.2654(9) 0.6459(5) 0.9144(5) 0.075(4) Uani 1 1 d . . . . .
H13M H 1.2898 0.6852 0.9404 0.113 Uiso 1 1 calc R U . . .
H13N H 1.3144 0.6184 0.9137 0.113 Uiso 1 1 calc R U . . .
H13O H 1.2411 0.6562 0.8780 0.113 Uiso 1 1 calc R U . . .
C138 C 1.1916(6) 0.6945(4) 1.0179(4) 0.039(2) Uani 1 1 d . . . . .
H13P H 1.2414 0.7184 1.0087 0.059 Uiso 1 1 calc R U . . .
H13Q H 1.1408 0.7206 1.0176 0.059 Uiso 1 1 calc R U . . .
H13R H 1.2139 0.6835 1.0543 0.059 Uiso 1 1 calc R U . . .
W4 W 0.31298(2) 0.42861(2) 0.61418(2) 0.02135(8) Uani 1 1 d . . . . .
P7 P 0.22247(18) 0.54306(10) 0.70870(11) 0.0303(6) Uani 1 1 d . . . . .
P8 P 0.47359(16) 0.56594(10) 0.69750(10) 0.0288(5) Uani 1 1 d . . . . .
O28 O 0.485(2) 0.6180(16) 0.6766(15) 0.0288(5) Uani 0.156(12) 1 d . . P . .
O13 O 0.1162(4) 0.3955(3) 0.6246(3) 0.0356(16) Uani 1 1 d . . . . .
O14 O 0.2720(4) 0.4631(2) 0.5388(2) 0.0280(14) Uani 1 1 d . . . . .
O15 O 0.2320(5) 0.5714(3) 0.5417(3) 0.0467(18) Uani 1 1 d . . . . .
O16 O 0.1110(4) 0.4824(3) 0.5171(3) 0.0405(16) Uani 1 1 d . . . . .
S4 S 0.20287(16) 0.50588(11) 0.51942(10) 0.0336(5) Uani 1 1 d . . . . .
F10 F 0.2891(5) 0.5149(3) 0.4438(3) 0.071(2) Uani 1 1 d . . . . .
F11 F 0.1808(5) 0.4388(4) 0.4232(3) 0.0716(19) Uani 1 1 d . . . . .
F12 F 0.1495(5) 0.5350(4) 0.4231(3) 0.076(2) Uani 1 1 d . . . . .
N19 N 0.4440(4) 0.4294(3) 0.5899(3) 0.0206(15) Uani 1 1 d . . . . .
N20 N 0.4944(5) 0.3788(3) 0.5950(3) 0.0233(16) Uani 1 1 d . . . . .
N21 N 0.3637(5) 0.3680(3) 0.6720(3) 0.0246(16) Uani 1 1 d . . . . .
N22 N 0.4325(5) 0.3310(3) 0.6640(3) 0.0235(16) Uani 1 1 d . . . . .
N23 N 0.2899(5) 0.3344(3) 0.5604(3) 0.0244(16) Uani 1 1 d . . . . .
N24 N 0.3611(5) 0.2965(3) 0.5650(3) 0.0274(18) Uani 1 1 d . . . . .
B4 B 0.4523(7) 0.3184(4) 0.6080(4) 0.026(2) Uani 1 1 d . . . . .
H4A H 0.4946 0.2846 0.6072 0.032 Uiso 1 1 calc R U . . .
C139 C 0.2888(6) 0.5033(4) 0.6664(4) 0.023(2) Uani 1 1 d . . . . .
C140 C 0.3765(6) 0.5083(3) 0.6665(3) 0.0242(19) Uani 1 1 d . . . . .
C21B C 0.1071(7) 0.5332(9) 0.6709(8) 0.041(3) Uani 0.64(2) 1 d G U P E 1
C22B C 0.0468(9) 0.4992(8) 0.6921(7) 0.043(3) Uani 0.64(2) 1 d G U P E 1
H22P H 0.0693 0.4815 0.7240 0.052 Uiso 0.64(2) 1 calc R U P E 1
C23B C -0.0464(8) 0.4912(7) 0.6665(8) 0.045(3) Uani 0.64(2) 1 d G U P E 1
H23D H -0.0876 0.4680 0.6809 0.054 Uiso 0.64(2) 1 calc R U P E 1
C24B C -0.0793(6) 0.5172(7) 0.6197(7) 0.047(3) Uani 0.64(2) 1 d G U P E 1
H24B H -0.1430 0.5117 0.6022 0.056 Uiso 0.64(2) 1 calc R U P E 1
C25B C -0.0190(9) 0.5511(7) 0.5986(7) 0.046(3) Uani 0.64(2) 1 d G U P E 1
H25B H -0.0415 0.5688 0.5667 0.055 Uiso 0.64(2) 1 calc R U P E 1
C26B C 0.0742(8) 0.5591(9) 0.6242(8) 0.043(3) Uani 0.64(2) 1 d G U P E 1
H26P H 0.1154 0.5823 0.6098 0.052 Uiso 0.64(2) 1 calc R U P E 1
C141 C 0.0959(13) 0.5389(17) 0.6628(14) 0.043(3) Uani 0.36(2) 1 d G U P E 2
C142 C 0.0789(15) 0.5703(16) 0.6182(15) 0.045(3) Uani 0.36(2) 1 d G U P E 2
H142 H 0.1275 0.5948 0.6108 0.054 Uiso 0.36(2) 1 calc R U P E 2
C143 C -0.0093(19) 0.5658(13) 0.5844(11) 0.045(3) Uani 0.36(2) 1 d G U P E 2
H143 H -0.0209 0.5873 0.5539 0.054 Uiso 0.36(2) 1 calc R U P E 2
C144 C -0.0804(13) 0.5300(11) 0.5952(12) 0.046(3) Uani 0.36(2) 1 d G U P E 2
H144 H -0.1407 0.5270 0.5722 0.055 Uiso 0.36(2) 1 calc R U P E 2
C145 C -0.0634(15) 0.4986(11) 0.6398(13) 0.045(3) Uani 0.36(2) 1 d G U P E 2
H145 H -0.1121 0.4741 0.6472 0.054 Uiso 0.36(2) 1 calc R U P E 2
C146 C 0.0247(19) 0.5030(14) 0.6736(11) 0.044(3) Uani 0.36(2) 1 d G U P E 2
H146 H 0.0364 0.4815 0.7041 0.053 Uiso 0.36(2) 1 calc R U P E 2
C147 C 0.2575(6) 0.6279(4) 0.7138(3) 0.0254(19) Uani 1 1 d . . . . .
C148 C 0.2882(6) 0.6558(4) 0.6747(4) 0.030(2) Uani 1 1 d . . . . .
H148 H 0.2917 0.6305 0.6418 0.037 Uiso 1 1 calc R U . . .
C149 C 0.3132(6) 0.7203(4) 0.6842(4) 0.033(2) Uani 1 1 d . . . . .
H149 H 0.3342 0.7394 0.6578 0.040 Uiso 1 1 calc R U . . .
C150 C 0.3082(6) 0.7573(4) 0.7316(4) 0.035(2) Uani 1 1 d . . . . .
H150 H 0.3270 0.8017 0.7380 0.042 Uiso 1 1 calc R U . . .
C151 C 0.2765(6) 0.7312(4) 0.7694(4) 0.037(2) Uani 1 1 d . . . . .
H151 H 0.2722 0.7572 0.8018 0.045 Uiso 1 1 calc R U . . .
C152 C 0.2504(6) 0.6663(4) 0.7604(4) 0.029(2) Uani 1 1 d . . . . .
H152 H 0.2274 0.6480 0.7866 0.035 Uiso 1 1 calc R U . . .
C153 C 0.4708(5) 0.5786(4) 0.7688(4) 0.031(2) Uani 1 1 d . . . . .
C154 C 0.4704(6) 0.6403(5) 0.7940(4) 0.046(3) Uani 1 1 d . . . . .
H154 H 0.4717 0.6745 0.7742 0.055 Uiso 1 1 calc R U . . .
C155 C 0.4680(7) 0.6526(6) 0.8487(5) 0.061(3) Uani 1 1 d . . . . .
H155 H 0.4663 0.6950 0.8654 0.073 Uiso 1 1 calc R U . . .
C156 C 0.4680(8) 0.6047(6) 0.8781(5) 0.063(3) Uani 1 1 d . . . . .
H156 H 0.4687 0.6136 0.9155 0.075 Uiso 1 1 calc R U . . .
C157 C 0.4668(9) 0.5435(6) 0.8530(5) 0.065(3) Uani 1 1 d . . . . .
H157 H 0.4641 0.5095 0.8728 0.078 Uiso 1 1 calc R U . . .
C158 C 0.4696(8) 0.5311(5) 0.8006(4) 0.054(3) Uani 1 1 d . . . . .
H158 H 0.4707 0.4883 0.7846 0.064 Uiso 1 1 calc R U . . .
C159 C 0.5740(6) 0.5224(4) 0.7011(4) 0.029(2) Uani 1 1 d . . . . .
C160 C 0.5799(6) 0.4622(4) 0.7122(3) 0.031(2) Uani 1 1 d . . . . .
H160 H 0.5276 0.4394 0.7173 0.038 Uiso 1 1 calc R U . . .
C161 C 0.6595(7) 0.4332(4) 0.7164(4) 0.039(2) Uani 1 1 d . . . . .
H161 H 0.6615 0.3908 0.7234 0.047 Uiso 1 1 calc R U . . .
C162 C 0.7366(7) 0.4668(5) 0.7101(4) 0.047(3) Uani 1 1 d . . . . .
H162 H 0.7922 0.4478 0.7134 0.056 Uiso 1 1 calc R U . . .
C163 C 0.7322(7) 0.5276(5) 0.6992(4) 0.042(2) Uani 1 1 d . . . . .
H163 H 0.7846 0.5502 0.6940 0.051 Uiso 1 1 calc R U . . .
C164 C 0.6512(6) 0.5565(4) 0.6956(4) 0.036(2) Uani 1 1 d . . . . .
H164 H 0.6491 0.5992 0.6894 0.043 Uiso 1 1 calc R U . . .
C165 C 0.1878(6) 0.4097(3) 0.6197(3) 0.0251(19) Uani 1 1 d . . . . .
C166 C 0.2054(8) 0.4977(6) 0.4486(5) 0.054(3) Uani 1 1 d . . . . .
C167 C 0.4922(6) 0.4735(4) 0.5722(3) 0.025(2) Uani 1 1 d . . . . .
C168 C 0.5746(6) 0.4510(4) 0.5665(3) 0.028(2) Uani 1 1 d . . . . .
C169 C 0.5736(6) 0.3906(4) 0.5814(3) 0.0249(19) Uani 1 1 d . . . . .
C170 C 0.4643(6) 0.5363(4) 0.5616(4) 0.028(2) Uani 1 1 d . . . . .
H17S H 0.5115 0.5589 0.5492 0.043 Uiso 1 1 calc R U . . .
H17T H 0.4062 0.5306 0.5333 0.043 Uiso 1 1 calc R U . . .
H17C H 0.4568 0.5611 0.5951 0.043 Uiso 1 1 calc R U . . .
C171 C 0.6476(6) 0.4845(4) 0.5478(4) 0.036(2) Uani 1 1 d . . . . .
H17D H 0.6298 0.5261 0.5401 0.055 Uiso 1 1 calc R U . . .
H17E H 0.7053 0.4903 0.5765 0.055 Uiso 1 1 calc R U . . .
H17F H 0.6556 0.4591 0.5147 0.055 Uiso 1 1 calc R U . . .
C172 C 0.6442(6) 0.3460(4) 0.5834(4) 0.036(2) Uani 1 1 d . . . . .
H17G H 0.6955 0.3646 0.5718 0.055 Uiso 1 1 calc R U . . .
H17H H 0.6662 0.3377 0.6207 0.055 Uiso 1 1 calc R U . . .
H17I H 0.6178 0.3060 0.5589 0.055 Uiso 1 1 calc R U . . .
C173 C 0.3512(6) 0.3605(4) 0.7216(4) 0.029(2) Uani 1 1 d . . . . .
C174 C 0.4122(7) 0.3195(4) 0.7448(4) 0.034(2) Uani 1 1 d . . . . .
C175 C 0.4604(7) 0.3015(4) 0.7080(4) 0.031(2) Uani 1 1 d . . . . .
C176 C 0.2821(7) 0.3913(4) 0.7457(4) 0.037(2) Uani 1 1 d . . . . .
H17J H 0.2855 0.3791 0.7814 0.055 Uiso 1 1 calc R U . . .
H17K H 0.2945 0.4376 0.7500 0.055 Uiso 1 1 calc R U . . .
H17L H 0.2207 0.3776 0.7215 0.055 Uiso 1 1 calc R U . . .
C177 C 0.4210(8) 0.2986(5) 0.7998(4) 0.058(3) Uani 1 1 d . . . . .
H17M H 0.3777 0.3190 0.8176 0.086 Uiso 1 1 calc R U . . .
H17N H 0.4074 0.2523 0.7945 0.086 Uiso 1 1 calc R U . . .
H17O H 0.4836 0.3110 0.8227 0.086 Uiso 1 1 calc R U . . .
C178 C 0.5334(7) 0.2559(4) 0.7106(4) 0.043(3) Uani 1 1 d . . . . .
H17P H 0.5549 0.2531 0.6775 0.065 Uiso 1 1 calc R U . . .
H17Q H 0.5849 0.2714 0.7425 0.065 Uiso 1 1 calc R U . . .
H17R H 0.5075 0.2137 0.7135 0.065 Uiso 1 1 calc R U . . .
C179 C 0.2176(6) 0.3002(4) 0.5218(4) 0.030(2) Uani 1 1 d . . . . .
C180 C 0.2424(7) 0.2414(4) 0.5015(4) 0.031(2) Uani 1 1 d . . . . .
C181 C 0.3332(7) 0.2416(4) 0.5306(4) 0.033(2) Uani 1 1 d . . . . .
C182 C 0.1264(6) 0.3243(4) 0.5028(4) 0.042(2) Uani 1 1 d . . . . .
H18J H 0.0854 0.2917 0.4751 0.064 Uiso 1 1 calc R U . . .
H18K H 0.0999 0.3342 0.5338 0.064 Uiso 1 1 calc R U . . .
H18C H 0.1344 0.3629 0.4873 0.064 Uiso 1 1 calc R U . . .
C183 C 0.1849(7) 0.1903(4) 0.4608(4) 0.046(3) Uani 1 1 d . . . . .
H18D H 0.1241 0.2037 0.4472 0.068 Uiso 1 1 calc R U . . .
H18E H 0.2129 0.1807 0.4304 0.068 Uiso 1 1 calc R U . . .
H18F H 0.1794 0.1523 0.4773 0.068 Uiso 1 1 calc R U . . .
C184 C 0.3956(8) 0.1917(4) 0.5244(4) 0.048(3) Uani 1 1 d . . . . .
H18G H 0.3621 0.1554 0.4973 0.072 Uiso 1 1 calc R U . . .
H18H H 0.4472 0.2091 0.5124 0.072 Uiso 1 1 calc R U . . .
H18I H 0.4187 0.1777 0.5595 0.072 Uiso 1 1 calc R U . . .
W5 W 0.76027(2) 0.77224(2) 0.27185(2) 0.02312(8) Uani 1 1 d . . . . .
P9 P 0.59463(16) 0.65192(10) 0.16243(10) 0.0323(5) Uani 1 1 d . . . . .
P10 P 0.75743(17) 0.78454(11) 0.13166(10) 0.0336(6) Uani 1 1 d . . . . .
O17 O 0.6319(5) 0.6841(3) 0.3145(3) 0.0430(17) Uani 1 1 d . . . . .
O18 O 0.8781(4) 0.7232(2) 0.2922(2) 0.0293(13) Uani 1 1 d . . . . .
O19 O 0.9136(4) 0.6276(3) 0.2419(2) 0.0391(15) Uani 1 1 d . . . . .
O20 O 0.8578(4) 0.6208(3) 0.3219(3) 0.0423(16) Uani 1 1 d . . . . .
S5 S 0.90421(15) 0.65774(9) 0.29323(9) 0.0300(5) Uani 1 1 d . . . . .
F13 F 1.0210(5) 0.7078(3) 0.3845(3) 0.073(2) Uani 1 1 d . . . . .
F14 F 1.0587(4) 0.6230(3) 0.3439(3) 0.074(2) Uani 1 1 d . . . . .
F15 F 1.0725(4) 0.7105(3) 0.3146(3) 0.073(2) Uani 1 1 d . . . . .
N25 N 0.8090(5) 0.8197(3) 0.3583(3) 0.0297(17) Uani 1 1 d . . . . .
N26 N 0.8231(5) 0.8853(3) 0.3690(3) 0.0302(17) Uani 1 1 d . . . . .
N27 N 0.6684(5) 0.8446(3) 0.2738(3) 0.0300(17) Uani 1 1 d . . . . .
N28 N 0.7056(5) 0.9073(3) 0.2904(3) 0.0314(17) Uani 1 1 d . . . . .
N29 N 0.8702(4) 0.8431(3) 0.2651(3) 0.0228(15) Uani 1 1 d . . . . .
N30 N 0.8676(5) 0.9060(3) 0.2858(3) 0.0239(15) Uani 1 1 d . . . . .
B5 B 0.8057(7) 0.9241(4) 0.3221(4) 0.029(2) Uani 1 1 d . . . . .
H5A H 0.8178 0.9706 0.3371 0.035 Uiso 1 1 calc R U . . .
C185 C 0.6829(6) 0.7129(4) 0.2025(3) 0.0257(19) Uani 1 1 d . . . . .
C186 C 0.7307(6) 0.7597(4) 0.1901(3) 0.0254(18) Uani 1 1 d . . . . .
C187 C 0.6488(6) 0.6162(3) 0.1103(4) 0.030(2) Uani 1 1 d . . . . .
C188 C 0.7417(6) 0.6151(4) 0.1176(4) 0.031(2) Uani 1 1 d . . . . .
H188 H 0.7825 0.6333 0.1517 0.037 Uiso 1 1 calc R U . . .
C189 C 0.7758(7) 0.5879(4) 0.0760(4) 0.042(2) Uani 1 1 d . . . . .
H189 H 0.8401 0.5884 0.0813 0.050 Uiso 1 1 calc R U . . .
C190 C 0.7174(8) 0.5596(4) 0.0266(4) 0.048(3) Uani 1 1 d . . . . .
H190 H 0.7412 0.5402 -0.0019 0.057 Uiso 1 1 calc R U . . .
C191 C 0.6244(9) 0.5599(5) 0.0190(4) 0.061(3) Uani 1 1 d . . . . .
H191 H 0.5836 0.5408 -0.0148 0.074 Uiso 1 1 calc R U . . .
C192 C 0.5907(7) 0.5880(4) 0.0608(4) 0.042(2) Uani 1 1 d . . . . .
H192 H 0.5264 0.5879 0.0554 0.051 Uiso 1 1 calc R U . . .
C193 C 0.5918(6) 0.5910(4) 0.2050(4) 0.032(2) Uani 1 1 d . . . . .
C194 C 0.5073(7) 0.5719(4) 0.2136(4) 0.042(2) Uani 1 1 d . . . . .
H194 H 0.4537 0.5888 0.1957 0.051 Uiso 1 1 calc R U . . .
C195 C 0.5015(7) 0.5293(5) 0.2474(5) 0.058(3) Uani 1 1 d . . . . .
H195 H 0.4436 0.5158 0.2523 0.070 Uiso 1 1 calc R U . . .
C196 C 0.5786(7) 0.5057(4) 0.2742(4) 0.045(3) Uani 1 1 d . . . . .
H196 H 0.5737 0.4761 0.2978 0.054 Uiso 1 1 calc R U . . .
C197 C 0.6616(7) 0.5241(4) 0.2676(4) 0.036(2) Uani 1 1 d . . . . .
H197 H 0.7149 0.5088 0.2877 0.043 Uiso 1 1 calc R U . . .
C198 C 0.6693(6) 0.5652(4) 0.2317(3) 0.029(2) Uani 1 1 d . . . . .
H198 H 0.7271 0.5758 0.2253 0.035 Uiso 1 1 calc R U . . .
C199 C 0.6511(6) 0.7652(3) 0.0780(3) 0.0275(19) Uani 1 1 d . . . . .
C200 C 0.6583(7) 0.7448(4) 0.0259(4) 0.041(2) Uani 1 1 d . . . . .
H200 H 0.7166 0.7375 0.0202 0.049 Uiso 1 1 calc R U . . .
C201 C 0.5824(7) 0.7351(5) -0.0177(4) 0.055(3) Uani 1 1 d . . . . .
H201 H 0.5887 0.7228 -0.0535 0.066 Uiso 1 1 calc R U . . .
C202 C 0.4978(6) 0.7430(4) -0.0099(4) 0.040(2) Uani 1 1 d . . . . .
H202 H 0.4455 0.7364 -0.0402 0.047 Uiso 1 1 calc R U . . .
C203 C 0.4884(7) 0.7601(5) 0.0411(4) 0.051(3) Uani 1 1 d . . . . .
H203 H 0.4290 0.7634 0.0464 0.061 Uiso 1 1 calc R U . . .
C204 C 0.5647(7) 0.7728(4) 0.0860(4) 0.043(2) Uani 1 1 d . . . . .
H204 H 0.5578 0.7865 0.1214 0.051 Uiso 1 1 calc R U . . .
C205 C 0.7597(7) 0.8738(4) 0.1448(4) 0.039(2) Uani 1 1 d . . . . .
C206 C 0.6945(8) 0.9055(4) 0.1641(4) 0.046(3) Uani 1 1 d . . . . .
H206 H 0.6521 0.8826 0.1780 0.056 Uiso 1 1 calc R U . . .
C207 C 0.6898(8) 0.9706(4) 0.1636(4) 0.054(3) Uani 1 1 d . . . . .
H207 H 0.6439 0.9920 0.1759 0.065 Uiso 1 1 calc R U . . .
C208 C 0.7542(8) 1.0027(5) 0.1446(4) 0.061(3) Uani 1 1 d . . . . .
H208 H 0.7512 1.0467 0.1434 0.073 Uiso 1 1 calc R U . . .
C209 C 0.8230(8) 0.9735(4) 0.1272(4) 0.048(3) Uani 1 1 d . . . . .
H209 H 0.8684 0.9970 0.1160 0.058 Uiso 1 1 calc R U . . .
C210 C 0.8227(8) 0.9061(5) 0.1267(4) 0.058(3) Uani 1 1 d . . . . .
H210 H 0.8672 0.8841 0.1135 0.070 Uiso 1 1 calc R U . . .
C211 C 0.6797(7) 0.7152(4) 0.2978(4) 0.035(2) Uani 1 1 d . . . . .
C212 C 1.0190(7) 0.6762(4) 0.3368(4) 0.046(3) Uani 1 1 d . . . . .
C213 C 0.8219(6) 0.8002(4) 0.4068(4) 0.034(2) Uani 1 1 d . . . . .
C214 C 0.8434(7) 0.8522(4) 0.4485(4) 0.037(2) Uani 1 1 d . . . . .
C215 C 0.8439(6) 0.9054(4) 0.4233(4) 0.034(2) Uani 1 1 d . . . . .
C216 C 0.8152(8) 0.7329(4) 0.4142(4) 0.049(3) Uani 1 1 d . . . . .
H21A H 0.8274 0.7307 0.4531 0.073 Uiso 1 1 calc R U . . .
H21B H 0.7535 0.7125 0.3953 0.073 Uiso 1 1 calc R U . . .
H21C H 0.8602 0.7110 0.3990 0.073 Uiso 1 1 calc R U . . .
C217 C 0.8648(8) 0.8499(5) 0.5077(4) 0.054(3) Uani 1 1 d . . . . .
H21D H 0.8775 0.8933 0.5283 0.081 Uiso 1 1 calc R U . . .
H21E H 0.8123 0.8279 0.5159 0.081 Uiso 1 1 calc R U . . .
H21F H 0.9186 0.8269 0.5180 0.081 Uiso 1 1 calc R U . . .
C218 C 0.8628(7) 0.9734(4) 0.4494(4) 0.044(2) Uani 1 1 d . . . . .
H21G H 0.8762 0.9764 0.4891 0.066 Uiso 1 1 calc R U . . .
H21H H 0.9155 0.9931 0.4398 0.066 Uiso 1 1 calc R U . . .
H21I H 0.8090 0.9955 0.4365 0.066 Uiso 1 1 calc R U . . .
C219 C 0.5772(7) 0.8455(4) 0.2600(4) 0.041(2) Uani 1 1 d . . . . .
C220 C 0.5534(7) 0.9074(5) 0.2660(4) 0.045(3) Uani 1 1 d . . . . .
C221 C 0.6366(7) 0.9450(4) 0.2865(4) 0.042(3) Uani 1 1 d . . . . .
C222 C 0.5099(7) 0.7861(5) 0.2379(5) 0.056(3) Uani 1 1 d . . . . .
H22A H 0.4472 0.7980 0.2306 0.084 Uiso 1 1 calc R U . . .
H22B H 0.5207 0.7647 0.2040 0.084 Uiso 1 1 calc R U . . .
H22C H 0.5183 0.7574 0.2647 0.084 Uiso 1 1 calc R U . . .
C223 C 0.4609(7) 0.9303(6) 0.2553(6) 0.075(4) Uani 1 1 d . . . . .
H22D H 0.4140 0.8939 0.2408 0.113 Uiso 1 1 calc R U . . .
H22E H 0.4520 0.9528 0.2893 0.113 Uiso 1 1 calc R U . . .
H22F H 0.4559 0.9592 0.2287 0.113 Uiso 1 1 calc R U . . .
C224 C 0.6549(8) 1.0160(4) 0.3003(5) 0.059(3) Uani 1 1 d . . . . .
H22G H 0.5967 1.0346 0.2949 0.088 Uiso 1 1 calc R U . . .
H22H H 0.6903 1.0283 0.3384 0.088 Uiso 1 1 calc R U . . .
H22I H 0.6899 1.0315 0.2765 0.088 Uiso 1 1 calc R U . . .
C225 C 0.9415(6) 0.8411(4) 0.2424(3) 0.0266(18) Uani 1 1 d . . . . .
C226 C 0.9835(6) 0.9019(4) 0.2479(3) 0.031(2) Uani 1 1 d . . . . .
C227 C 0.9366(6) 0.9418(4) 0.2750(3) 0.0272(19) Uani 1 1 d . . . . .
C228 C 0.9677(6) 0.7817(4) 0.2138(4) 0.037(2) Uani 1 1 d . . . . .
H22J H 1.0215 0.7922 0.2008 0.055 Uiso 1 1 calc R U . . .
H22K H 0.9822 0.7515 0.2392 0.055 Uiso 1 1 calc R U . . .
H22L H 0.9166 0.7625 0.1828 0.055 Uiso 1 1 calc R U . . .
C229 C 1.0651(7) 0.9202(5) 0.2287(4) 0.047(3) Uani 1 1 d . . . . .
H22M H 1.0847 0.8821 0.2105 0.070 Uiso 1 1 calc R U . . .
H22N H 1.0493 0.9499 0.2030 0.070 Uiso 1 1 calc R U . . .
H22O H 1.1150 0.9406 0.2600 0.070 Uiso 1 1 calc R U . . .
C230 C 0.9501(7) 1.0119(4) 0.2896(4) 0.041(2) Uani 1 1 d . . . . .
H23A H 1.0030 1.0283 0.2784 0.061 Uiso 1 1 calc R U . . .
H23B H 0.8953 1.0297 0.2711 0.061 Uiso 1 1 calc R U . . .
H23C H 0.9609 1.0240 0.3291 0.061 Uiso 1 1 calc R U . . .
W6 W 0.65310(2) 0.30181(2) 0.28952(2) 0.02401(8) Uani 1 1 d . . . . .
P11 P 0.81397(18) 0.21485(10) 0.38055(10) 0.0322(5) Uani 1 1 d . . . . .
O29 O 0.7960(15) 0.1490(9) 0.3802(9) 0.0322(5) Uani 0.262(12) 1 d . . P . .
P12 P 0.61581(18) 0.27982(11) 0.42597(10) 0.0321(6) Uani 1 1 d . . . . .
O21 O 0.4947(4) 0.3687(3) 0.3242(3) 0.0376(15) Uani 1 1 d . . . . .
O22 O 0.5676(4) 0.2237(2) 0.2351(2) 0.0306(14) Uani 1 1 d . . . . .
O23 O 0.5080(5) 0.1305(3) 0.2639(3) 0.052(2) Uani 1 1 d . . . . .
O24 O 0.4128(4) 0.2170(3) 0.2476(3) 0.0425(16) Uani 1 1 d . . . . .
S6 S 0.48610(17) 0.18339(10) 0.23636(10) 0.0359(5) Uani 1 1 d . . . . .
F16 F 0.3732(5) 0.1086(3) 0.1557(3) 0.084(2) Uani 1 1 d . . . . .
F17 F 0.4257(5) 0.1933(4) 0.1341(3) 0.084(2) Uani 1 1 d . . . . .
F18 F 0.5104(5) 0.1182(3) 0.1479(3) 0.084(2) Uani 1 1 d . . . . .
N31 N 0.7447(4) 0.3883(3) 0.3193(3) 0.0223(15) Uani 1 1 d . . . . .
N32 N 0.8070(5) 0.4014(3) 0.2905(3) 0.0231(15) Uani 1 1 d . . . . .
N33 N 0.6177(5) 0.3523(3) 0.2175(3) 0.0291(17) Uani 1 1 d . . . . .
N34 N 0.6885(5) 0.3801(3) 0.2013(3) 0.0283(16) Uani 1 1 d . . . . .
N35 N 0.7495(5) 0.2629(3) 0.2434(3) 0.0278(17) Uani 1 1 d . . . . .
N36 N 0.8045(5) 0.3036(3) 0.2244(3) 0.0258(15) Uani 1 1 d . . . . .
B6 B 0.7890(7) 0.3734(4) 0.2298(4) 0.029(2) Uani 1 1 d . . . . .
H6A H 0.8311 0.3968 0.2131 0.035 Uiso 1 1 calc R U . . .
C231 C 0.7224(6) 0.2569(3) 0.3483(3) 0.0254(19) Uani 1 1 d . . . . .
C232 C 0.6489(6) 0.2767(4) 0.3629(3) 0.0269(19) Uani 1 1 d . . . . .
C233 C 0.8546(6) 0.2629(4) 0.4485(4) 0.035(2) Uani 1 1 d . . . . .
C234 C 0.8699(7) 0.3277(4) 0.4578(4) 0.046(3) Uani 1 1 d . . . . .
H234 H 0.8584 0.3498 0.4277 0.055 Uiso 1 1 calc R U . . .
C235 C 0.9017(7) 0.3619(5) 0.5101(5) 0.054(3) Uani 1 1 d . . . . .
H235 H 0.9106 0.4071 0.5160 0.065 Uiso 1 1 calc R U . . .
C236 C 0.9203(8) 0.3293(6) 0.5535(5) 0.061(3) Uani 1 1 d . . . . .
H236 H 0.9433 0.3523 0.5895 0.073 Uiso 1 1 calc R U . . .
C237 C 0.9062(10) 0.2649(7) 0.5455(5) 0.084(5) Uani 1 1 d . . . . .
H237 H 0.9173 0.2428 0.5756 0.101 Uiso 1 1 calc R U . . .
C238 C 0.8763(8) 0.2327(5) 0.4944(5) 0.060(3) Uani 1 1 d . . . . .
H238 H 0.8696 0.1875 0.4891 0.073 Uiso 1 1 calc R U . . .
C239 C 0.9093(6) 0.2307(4) 0.3515(4) 0.035(2) Uani 1 1 d . . . . .
C240 C 0.9378(7) 0.2897(5) 0.3423(4) 0.045(3) Uani 1 1 d . . . . .
H240 H 0.9049 0.3250 0.3490 0.054 Uiso 1 1 calc R U . . .
C241 C 1.0156(7) 0.2972(5) 0.3228(4) 0.052(3) Uani 1 1 d . . . . .
H241 H 1.0354 0.3375 0.3160 0.063 Uiso 1 1 calc R U . . .
C242 C 1.0634(7) 0.2462(6) 0.3137(4) 0.055(3) Uani 1 1 d . . . . .
H242 H 1.1172 0.2516 0.3015 0.066 Uiso 1 1 calc R U . . .
C243 C 1.0346(8) 0.1890(6) 0.3218(5) 0.061(3) Uani 1 1 d . . . . .
H243 H 1.0669 0.1536 0.3143 0.073 Uiso 1 1 calc R U . . .
C244 C 0.9592(6) 0.1808(4) 0.3409(4) 0.041(2) Uani 1 1 d . . . . .
H244 H 0.9404 0.1398 0.3470 0.049 Uiso 1 1 calc R U . . .
C245 C 0.619(3) 0.1975(7) 0.4386(11) 0.043(3) Uani 0.51(4) 1 d G U P F 1
C246 C 0.582(2) 0.1461(10) 0.3972(9) 0.045(3) Uani 0.51(4) 1 d G U P F 1
H246 H 0.5621 0.1527 0.3605 0.054 Uiso 0.51(4) 1 calc R U P F 1
C247 C 0.5756(19) 0.0851(8) 0.4094(10) 0.048(3) Uani 0.51(4) 1 d G U P F 1
H247 H 0.5509 0.0499 0.3811 0.057 Uiso 0.51(4) 1 calc R U P F 1
C248 C 0.605(2) 0.0754(7) 0.4630(11) 0.047(3) Uani 0.51(4) 1 d G U P F 1
H248 H 0.6006 0.0337 0.4714 0.056 Uiso 0.51(4) 1 calc R U P F 1
C249 C 0.641(2) 0.1268(10) 0.5045(9) 0.047(3) Uani 0.51(4) 1 d G U P F 1
H249 H 0.6616 0.1202 0.5411 0.057 Uiso 0.51(4) 1 calc R U P F 1
C250 C 0.648(2) 0.1879(8) 0.4923(10) 0.046(3) Uani 0.51(4) 1 d G U P F 1
H250 H 0.6728 0.2230 0.5206 0.055 Uiso 0.51(4) 1 calc R U P F 1
C45B C 0.629(3) 0.1977(8) 0.4422(12) 0.044(3) Uani 0.49(4) 1 d G U P F 2
C46B C 0.670(2) 0.1977(8) 0.4970(11) 0.046(3) Uani 0.49(4) 1 d G U P F 2
H46D H 0.6944 0.2366 0.5208 0.055 Uiso 0.49(4) 1 calc R U P F 2
C47B C 0.676(2) 0.1406(10) 0.5168(9) 0.048(3) Uani 0.49(4) 1 d G U P F 2
H47B H 0.7039 0.1405 0.5542 0.057 Uiso 0.49(4) 1 calc R U P F 2
C48B C 0.640(2) 0.0836(7) 0.4820(11) 0.047(3) Uani 0.49(4) 1 d G U P F 2
H48B H 0.6443 0.0446 0.4956 0.057 Uiso 0.49(4) 1 calc R U P F 2
C49B C 0.5993(19) 0.0837(8) 0.4272(11) 0.047(3) Uani 0.49(4) 1 d G U P F 2
H49B H 0.5751 0.0447 0.4034 0.056 Uiso 0.49(4) 1 calc R U P F 2
C50B C 0.594(2) 0.1408(11) 0.4074(10) 0.047(3) Uani 0.49(4) 1 d G U P F 2
H50B H 0.5656 0.1408 0.3700 0.056 Uiso 0.49(4) 1 calc R U P F 2
C251 C 0.4926(6) 0.2883(4) 0.4129(4) 0.034(2) Uani 1 1 d . . . . .
C252 C 0.4222(7) 0.2466(4) 0.3787(4) 0.048(3) Uani 1 1 d . . . . .
H252 H 0.4362 0.2110 0.3566 0.057 Uiso 1 1 calc R U . . .
C253 C 0.3332(7) 0.2549(5) 0.3757(5) 0.060(3) Uani 1 1 d . . . . .
H253 H 0.2863 0.2244 0.3523 0.072 Uiso 1 1 calc R U . . .
C254 C 0.3099(8) 0.3063(6) 0.4057(5) 0.056(3) Uani 1 1 d . . . . .
H254 H 0.2474 0.3121 0.4029 0.067 Uiso 1 1 calc R U . . .
C255 C 0.3803(8) 0.3505(5) 0.4409(4) 0.054(3) Uani 1 1 d . . . . .
H255 H 0.3661 0.3865 0.4624 0.065 Uiso 1 1 calc R U . . .
C256 C 0.4700(7) 0.3405(4) 0.4435(4) 0.040(2) Uani 1 1 d . . . . .
H256 H 0.5176 0.3704 0.4669 0.048 Uiso 1 1 calc R U . . .
C257 C 0.5519(6) 0.3426(4) 0.3117(4) 0.033(2) Uani 1 1 d . . . . .
C258 C 0.4460(8) 0.1490(5) 0.1636(5) 0.058(3) Uani 1 1 d . . . . .
C259 C 0.7688(6) 0.4296(3) 0.3663(3) 0.0244(18) Uani 1 1 d . . . . .
C260 C 0.8476(6) 0.4677(4) 0.3695(4) 0.028(2) Uani 1 1 d . . . . .
C261 C 0.8688(6) 0.4497(4) 0.3204(3) 0.0261(19) Uani 1 1 d . . . . .
C262 C 0.7135(6) 0.4328(4) 0.4077(3) 0.031(2) Uani 1 1 d . . . . .
H26A H 0.7430 0.4660 0.4388 0.046 Uiso 1 1 calc R U . . .
H26B H 0.6516 0.4426 0.3910 0.046 Uiso 1 1 calc R U . . .
H26C H 0.7099 0.3917 0.4201 0.046 Uiso 1 1 calc R U . . .
C263 C 0.8992(7) 0.5200(4) 0.4165(4) 0.041(2) Uani 1 1 d . . . . .
H26D H 0.9528 0.5392 0.4075 0.061 Uiso 1 1 calc R U . . .
H26E H 0.8588 0.5526 0.4224 0.061 Uiso 1 1 calc R U . . .
H26F H 0.9192 0.5015 0.4497 0.061 Uiso 1 1 calc R U . . .
C264 C 0.9454(6) 0.4765(4) 0.3007(4) 0.030(2) Uani 1 1 d . . . . .
H26G H 0.9821 0.5110 0.3285 0.045 Uiso 1 1 calc R U . . .
H26H H 0.9841 0.4430 0.2935 0.045 Uiso 1 1 calc R U . . .
H26I H 0.9203 0.4930 0.2670 0.045 Uiso 1 1 calc R U . . .
C265 C 0.5392(6) 0.3654(4) 0.1851(4) 0.030(2) Uani 1 1 d . . . . .
C266 C 0.5598(6) 0.4005(4) 0.1468(4) 0.032(2) Uani 1 1 d . . . . .
C267 C 0.6522(7) 0.4085(4) 0.1584(3) 0.033(2) Uani 1 1 d . . . . .
C268 C 0.4455(6) 0.3455(5) 0.1886(4) 0.043(2) Uani 1 1 d . . . . .
H26J H 0.4004 0.3611 0.1603 0.065 Uiso 1 1 calc R U . . .
H26K H 0.4357 0.2989 0.1832 0.065 Uiso 1 1 calc R U . . .
H26L H 0.4386 0.3632 0.2245 0.065 Uiso 1 1 calc R U . . .
C269 C 0.4924(7) 0.4246(5) 0.1036(4) 0.047(3) Uani 1 1 d . . . . .
H26M H 0.4301 0.4112 0.1052 0.070 Uiso 1 1 calc R U . . .
H26N H 0.5021 0.4711 0.1094 0.070 Uiso 1 1 calc R U . . .
H26O H 0.5004 0.4073 0.0678 0.070 Uiso 1 1 calc R U . . .
C270 C 0.7124(7) 0.4445(4) 0.1315(4) 0.041(2) Uani 1 1 d . . . . .
H27A H 0.6739 0.4616 0.1013 0.062 Uiso 1 1 calc R U . . .
H27B H 0.7503 0.4795 0.1582 0.062 Uiso 1 1 calc R U . . .
H27C H 0.7518 0.4157 0.1174 0.062 Uiso 1 1 calc R U . . .
C271 C 0.7739(6) 0.2040(4) 0.2306(4) 0.031(2) Uani 1 1 d . . . . .
C272 C 0.8431(6) 0.2068(4) 0.2030(4) 0.035(2) Uani 1 1 d . . . . .
C273 C 0.8599(6) 0.2705(4) 0.1996(4) 0.030(2) Uani 1 1 d . . . . .
C274 C 0.7305(6) 0.1458(4) 0.2435(4) 0.034(2) Uani 1 1 d . . . . .
H27D H 0.7587 0.1087 0.2306 0.051 Uiso 1 1 calc R U . . .
H27E H 0.7394 0.1500 0.2830 0.051 Uiso 1 1 calc R U . . .
H27F H 0.6648 0.1404 0.2254 0.051 Uiso 1 1 calc R U . . .
C275 C 0.8898(8) 0.1537(4) 0.1818(5) 0.051(3) Uani 1 1 d . . . . .
H27G H 0.8649 0.1137 0.1896 0.076 Uiso 1 1 calc R U . . .
H27H H 0.8796 0.1510 0.1423 0.076 Uiso 1 1 calc R U . . .
H27I H 0.9557 0.1613 0.1994 0.076 Uiso 1 1 calc R U . . .
C276 C 0.9249(7) 0.3004(4) 0.1743(4) 0.048(3) Uani 1 1 d . . . . .
H27J H 0.9579 0.2678 0.1588 0.072 Uiso 1 1 calc R U . . .
H27K H 0.8915 0.3218 0.1454 0.072 Uiso 1 1 calc R U . . .
H27L H 0.9687 0.3317 0.2020 0.072 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
W W -0.8490 6.8722 '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
C27 W1 C2 112.0(3) . . ?
C27 W1 C1 74.3(3) . . ?
C2 W1 C1 38.2(3) . . ?
C27 W1 O2 95.8(3) . . ?
C2 W1 O2 100.7(3) . . ?
C1 W1 O2 99.2(3) . . ?
C27 W1 N3 90.8(3) . . ?
C2 W1 N3 93.6(3) . . ?
C1 W1 N3 100.0(3) . . ?
O2 W1 N3 160.7(2) . . ?
C27 W1 N5 163.4(3) . . ?
C2 W1 N5 84.6(3) . . ?
C1 W1 N5 122.0(3) . . ?
O2 W1 N5 79.5(2) . . ?
N3 W1 N5 89.0(2) . . ?
C27 W1 N1 84.0(3) . . ?
C2 W1 N1 162.7(3) . . ?
C1 W1 N1 158.3(3) . . ?
O2 W1 N1 83.5(2) . . ?
N3 W1 N1 79.2(2) . . ?
N5 W1 N1 79.6(2) . . ?
C1 P1 C3 105.1(4) . . ?
C1 P1 C9 106.4(4) . . ?
C3 P1 C9 101.1(4) . . ?
O31 P2 C2 121.2(18) . . ?
O31 P2 C5B 110(2) . . ?
C2 P2 C5B 104.0(10) . . ?
O31 P2 C21 110.4(18) . . ?
C2 P2 C21 105.2(4) . . ?
C5B P2 C21 105.0(10) . . ?
O31 P2 C15A 114.8(19) . . ?
C2 P2 C15A 101.2(6) . . ?
C21 P2 C15A 101.8(6) . . ?
S1 O2 W1 129.2(3) . . ?
O4 S1 O3 117.5(4) . . ?
O4 S1 O2 114.6(4) . . ?
O3 S1 O2 112.9(4) . . ?
O4 S1 C28 105.9(5) . . ?
O3 S1 C28 103.7(5) . . ?
O2 S1 C28 99.5(4) . . ?
C29 N1 N2 107.7(6) . . ?
C29 N1 W1 135.0(5) . . ?
N2 N1 W1 117.3(5) . . ?
C31 N2 N1 108.0(7) . . ?
C31 N2 B1 129.5(7) . . ?
N1 N2 B1 122.6(7) . . ?
C35 N3 N4 107.1(6) . . ?
C35 N3 W1 133.8(5) . . ?
N4 N3 W1 118.8(5) . . ?
C37 N4 N3 109.1(6) . . ?
C37 N4 B1 128.3(6) . . ?
N3 N4 B1 121.3(6) . . ?
N6 N5 C41 106.8(6) . . ?
N6 N5 W1 120.0(5) . . ?
C41 N5 W1 133.2(5) . . ?
N5 N6 C43 108.8(6) . . ?
N5 N6 B1 120.2(6) . . ?
C43 N6 B1 130.7(6) . . ?
N2 B1 N6 107.9(6) . . ?
N2 B1 N4 107.3(7) . . ?
N6 B1 N4 109.6(7) . . ?
N2 B1 H1 110.7 . . ?
N6 B1 H1 110.7 . . ?
N4 B1 H1 110.7 . . ?
C2 C1 P1 133.9(7) . . ?
C2 C1 W1 69.4(5) . . ?
P1 C1 W1 154.7(5) . . ?
C1 C2 P2 134.3(6) . . ?
C1 C2 W1 72.4(5) . . ?
P2 C2 W1 153.1(5) . . ?
C8 C3 C4 118.7(8) . . ?
C8 C3 P1 126.0(6) . . ?
C4 C3 P1 115.3(6) . . ?
C3 C4 C5 121.6(8) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.3(8) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 119.7(8) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.3(9) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 120.4(8) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C14 C9 C10 119.4(8) . . ?
C14 C9 P1 117.4(6) . . ?
C10 C9 P1 123.2(6) . . ?
C9 C10 C11 120.0(8) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.8(9) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.2(9) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 118.7(8) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C9 C14 C13 120.8(8) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16A C15A C20A 120.0 . . ?
C16A C15A P2 122.5(10) . . ?
C20A C15A P2 117.5(10) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C15A C20A H20A 120.0 . . ?
C6B C5B C10B 120.0 . . ?
C6B C5B P2 114.3(17) . . ?
C10B C5B P2 125.7(17) . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C9B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C9B C10B C5B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C5B C10B H10B 120.0 . . ?
C26 C21 C22 117.6(8) . . ?
C26 C21 P2 117.4(6) . . ?
C22 C21 P2 125.0(6) . . ?
C23 C22 C21 120.9(8) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.5(8) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 122.0(8) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 118.9(9) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C21 121.1(8) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
O1 C27 W1 177.9(6) . . ?
F3 C28 F1 108.7(10) . . ?
F3 C28 F2 109.7(10) . . ?
F1 C28 F2 106.8(10) . . ?
F3 C28 S1 112.3(8) . . ?
F1 C28 S1 110.0(8) . . ?
F2 C28 S1 109.3(8) . . ?
N1 C29 C30 109.3(8) . . ?
N1 C29 C32 125.0(7) . . ?
C30 C29 C32 125.7(8) . . ?
C31 C30 C29 106.5(8) . . ?
C31 C30 C33 127.1(8) . . ?
C29 C30 C33 126.4(9) . . ?
C30 C31 N2 108.6(7) . . ?
C30 C31 C34 130.3(8) . . ?
N2 C31 C34 121.1(8) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 110.3(7) . . ?
N3 C35 C38 124.1(7) . . ?
C36 C35 C38 125.7(7) . . ?
C35 C36 C37 105.1(7) . . ?
C35 C36 C39 127.4(7) . . ?
C37 C36 C39 127.4(7) . . ?
N4 C37 C36 108.4(7) . . ?
N4 C37 C40 122.3(7) . . ?
C36 C37 C40 129.3(7) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
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 . . ?
N5 C41 C42 109.3(7) . . ?
N5 C41 C44 124.9(8) . . ?
C42 C41 C44 125.8(8) . . ?
C43 C42 C41 105.6(7) . . ?
C43 C42 C45 128.8(8) . . ?
C41 C42 C45 125.6(7) . . ?
C42 C43 N6 109.4(7) . . ?
C42 C43 C46 129.0(8) . . ?
N6 C43 C46 121.6(7) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C73 W2 C48 110.4(3) . . ?
C73 W2 C47 72.7(3) . . ?
C48 W2 C47 38.1(3) . . ?
C73 W2 O6 95.5(3) . . ?
C48 W2 O6 101.5(3) . . ?
C47 W2 O6 99.7(3) . . ?
C73 W2 N7 90.6(3) . . ?
C48 W2 N7 93.1(3) . . ?
C47 W2 N7 99.2(3) . . ?
O6 W2 N7 161.1(2) . . ?
C73 W2 N11 86.3(3) . . ?
C48 W2 N11 162.0(3) . . ?
C47 W2 N11 159.0(3) . . ?
O6 W2 N11 82.9(2) . . ?
N7 W2 N11 79.7(2) . . ?
C73 W2 N9 165.2(3) . . ?
C48 W2 N9 84.4(3) . . ?
C47 W2 N9 121.8(3) . . ?
O6 W2 N9 79.8(2) . . ?
N7 W2 N9 89.8(2) . . ?
N11 W2 N9 79.2(2) . . ?
O30 P4 C48 120.3(13) . . ?
O30 P4 C61 109.8(13) . . ?
C48 P4 C61 104.3(4) . . ?
O30 P4 C67 116.9(12) . . ?
C48 P4 C67 102.2(4) . . ?
C61 P4 C67 101.0(4) . . ?
S2 O6 W2 131.0(4) . . ?
O8 S2 O7 118.6(5) . . ?
O8 S2 O6 114.6(4) . . ?
O7 S2 O6 111.9(4) . . ?
O8 S2 C74A 104.5(7) . . ?
O7 S2 C74A 103.7(7) . . ?
O6 S2 C74A 100.9(7) . . ?
O8 S2 C74B 109.3(11) . . ?
O7 S2 C74B 112.0(11) . . ?
O6 S2 C74B 85.7(14) . . ?
F4A C74A F5A 112.0(16) . . ?
F4A C74A F6A 107.7(14) . . ?
F5A C74A F6A 107.5(13) . . ?
F4A C74A S2 111.1(10) . . ?
F5A C74A S2 112.0(12) . . ?
F6A C74A S2 106.2(13) . . ?
F4B C74B F5B 106(2) . . ?
F4B C74B F6B 105(2) . . ?
F5B C74B F6B 102(2) . . ?
F4B C74B S2 115.6(19) . . ?
F5B C74B S2 116(2) . . ?
F6B C74B S2 110(2) . . ?
C75 N7 N8 105.5(6) . . ?
C75 N7 W2 135.1(6) . . ?
N8 N7 W2 119.4(5) . . ?
C77 N8 N7 110.0(7) . . ?
C77 N8 B2 127.6(7) . . ?
N7 N8 B2 119.8(7) . . ?
N10 N9 C81 105.3(7) . . ?
N10 N9 W2 120.6(5) . . ?
C81 N9 W2 134.1(6) . . ?
C83 N10 N9 111.2(7) . . ?
C83 N10 B2 129.5(7) . . ?
N9 N10 B2 118.4(7) . . ?
C87 N11 N12 105.8(6) . . ?
C87 N11 W2 135.6(6) . . ?
N12 N11 W2 118.5(5) . . ?
C89 N12 N11 109.0(8) . . ?
C89 N12 B2 130.3(8) . . ?
N11 N12 B2 120.6(6) . . ?
N8 B2 N12 108.7(7) . . ?
N8 B2 N10 111.0(6) . . ?
N12 B2 N10 107.0(7) . . ?
N8 B2 H2 110.0 . . ?
N12 B2 H2 110.0 . . ?
N10 B2 H2 110.0 . . ?
C48 C47 P3B 138.2(7) . . ?
C48 C47 P3A 133.9(7) . . ?
C48 C47 W2 69.1(5) . . ?
P3B C47 W2 152.2(6) . . ?
P3A C47 W2 154.0(5) . . ?
C47 C48 P4 136.1(6) . . ?
C47 C48 W2 72.7(5) . . ?
P4 C48 W2 151.0(5) . . ?
C50 C49 C54 120.3(7) . . ?
C50 C49 P3A 113.1(7) . . ?
C54 C49 P3A 126.5(8) . . ?
C50 C49 P3B 118.7(10) . . ?
C54 C49 P3B 120.7(10) . . ?
C49 C50 C51 118.5(8) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C52 C51 C50 122.1(9) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 119.4(8) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 120.5(9) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 119.3(9) . . ?
C53 C54 H54 120.4 . . ?
C49 C54 H54 120.4 . . ?
C47 P3A C55A 108.1(6) . . ?
C47 P3A C49 102.9(6) . . ?
C55A P3A C49 101.9(5) . . ?
C56A C55A C60A 120.0 . . ?
C56A C55A P3A 115.9(6) . . ?
C60A C55A P3A 124.0(6) . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C55A C60A H60A 120.0 . . ?
C47 P3B C55B 110.0(13) . . ?
C47 P3B C49 105.0(11) . . ?
C55B P3B C49 106.7(10) . . ?
C56B C55B C60B 120.0 . . ?
C56B C55B P3B 122.9(11) . . ?
C60B C55B P3B 116.9(11) . . ?
C55B C56B C57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C55B C60B H60B 120.0 . . ?
C62 C61 C66 117.2(8) . . ?
C62 C61 P4 126.2(7) . . ?
C66 C61 P4 116.6(7) . . ?
C63 C62 C61 123.1(8) . . ?
C63 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?
C62 C63 C64 118.9(9) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 120.8(9) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C64 C65 C66 119.4(9) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C61 120.6(9) . . ?
C65 C66 H66 119.7 . . ?
C61 C66 H66 119.7 . . ?
C68 C67 C72 119.0(8) . . ?
C68 C67 P4 123.8(6) . . ?
C72 C67 P4 117.1(6) . . ?
C67 C68 C69 120.6(8) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C68 C69 C70 120.4(9) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C71 C70 C69 119.0(10) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C70 C71 C72 121.9(9) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C71 C72 C67 119.1(9) . . ?
C71 C72 H72 120.5 . . ?
C67 C72 H72 120.5 . . ?
O5 C73 W2 176.7(7) . . ?
N7 C75 C76 109.2(7) . . ?
N7 C75 C78 124.6(8) . . ?
C76 C75 C78 126.2(8) . . ?
C77 C76 C75 106.3(7) . . ?
C77 C76 C79 127.8(8) . . ?
C75 C76 C79 125.7(8) . . ?
N8 C77 C76 108.9(7) . . ?
N8 C77 C80 123.7(8) . . ?
C76 C77 C80 127.4(8) . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N9 C81 C82 109.9(8) . . ?
N9 C81 C84 124.0(8) . . ?
C82 C81 C84 126.1(8) . . ?
C81 C82 C83 106.5(8) . . ?
C81 C82 C85 125.8(8) . . ?
C83 C82 C85 127.6(8) . . ?
N10 C83 C82 107.0(8) . . ?
N10 C83 C86 123.6(8) . . ?
C82 C83 C86 129.3(8) . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N11 C87 C88 111.3(8) . . ?
N11 C87 C90 123.1(7) . . ?
C88 C87 C90 125.6(8) . . ?
C87 C88 C89 105.1(7) . . ?
C87 C88 C91 128.1(10) . . ?
C89 C88 C91 126.8(9) . . ?
N12 C89 C88 108.9(8) . . ?
N12 C89 C92 121.4(9) . . ?
C88 C89 C92 129.8(8) . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C119 W3 C94 110.5(3) . . ?
C119 W3 C93 72.3(3) . . ?
C94 W3 C93 38.7(3) . . ?
C119 W3 O10 96.1(3) . . ?
C94 W3 O10 102.8(3) . . ?
C93 W3 O10 101.0(3) . . ?
C119 W3 N17 90.4(3) . . ?
C94 W3 N17 93.2(3) . . ?
C93 W3 N17 99.7(3) . . ?
O10 W3 N17 159.4(2) . . ?
C119 W3 N15 85.6(3) . . ?
C94 W3 N15 162.1(3) . . ?
C93 W3 N15 157.9(3) . . ?
O10 W3 N15 82.3(2) . . ?
N17 W3 N15 78.6(2) . . ?
C119 W3 N13 165.2(3) . . ?
C94 W3 N13 84.2(3) . . ?
C93 W3 N13 122.1(3) . . ?
O10 W3 N13 78.7(2) . . ?
N17 W3 N13 90.2(2) . . ?
N15 W3 N13 80.0(2) . . ?
O27 P5 C93 123.6(14) . . ?
O27 P5 C101 114.5(13) . . ?
C93 P5 C101 104.3(4) . . ?
O27 P5 C95 105.1(16) . . ?
C93 P5 C95 105.4(4) . . ?
C101 P5 C95 101.4(4) . . ?
S3 O10 W3 139.6(4) . . ?
O11 S3 O12 118.1(5) . . ?
O11 S3 O10 115.4(4) . . ?
O12 S3 O10 111.8(4) . . ?
O11 S3 C120 104.5(5) . . ?
O12 S3 C120 104.7(5) . . ?
O10 S3 C120 99.6(4) . . ?
C121 N13 N14 106.0(7) . . ?
C121 N13 W3 134.6(6) . . ?
N14 N13 W3 119.3(5) . . ?
C123 N14 N13 111.0(6) . . ?
C123 N14 B3 129.0(7) . . ?
N13 N14 B3 119.4(7) . . ?
C127 N15 N16 107.5(6) . . ?
C127 N15 W3 134.0(6) . . ?
N16 N15 W3 118.2(5) . . ?
C129 N16 N15 109.9(7) . . ?
C129 N16 B3 129.0(7) . . ?
N15 N16 B3 120.9(6) . . ?
C133 N17 N18 107.6(7) . . ?
C133 N17 W3 133.8(6) . . ?
N18 N17 W3 118.4(5) . . ?
C135 N18 N17 109.3(7) . . ?
C135 N18 B3 127.3(7) . . ?
N17 N18 B3 121.0(7) . . ?
N18 B3 N14 112.1(7) . . ?
N18 B3 N16 107.2(7) . . ?
N14 B3 N16 107.3(7) . . ?
N18 B3 H3 110.1 . . ?
N14 B3 H3 110.1 . . ?
N16 B3 H3 110.1 . . ?
C94 C93 P5 135.9(7) . . ?
C94 C93 W3 69.1(5) . . ?
P5 C93 W3 152.5(5) . . ?
C93 C94 P6A 137.5(7) . . ?
C93 C94 P6B 145.2(8) . . ?
C93 C94 W3 72.2(5) . . ?
P6A C94 W3 149.4(5) . . ?
P6B C94 W3 141.8(7) . . ?
C100 C95 C96 119.3(11) . . ?
C100 C95 P5 124.0(7) . . ?
C96 C95 P5 116.7(9) . . ?
C95 C96 C97 115.3(11) . . ?
C95 C96 H96 122.4 . . ?
C97 C96 H96 122.4 . . ?
C98 C97 C96 124.3(10) . . ?
C98 C97 H97 117.9 . . ?
C96 C97 H97 117.9 . . ?
C97 C98 C99 118.7(13) . . ?
C97 C98 H98 120.7 . . ?
C99 C98 H98 120.7 . . ?
C98 C99 C100 118.1(13) . . ?
C98 C99 H99 121.0 . . ?
C100 C99 H99 121.0 . . ?
C95 C100 C99 124.4(11) . . ?
C95 C100 H100 117.8 . . ?
C99 C100 H100 117.8 . . ?
C106 C101 C102 118.7(8) . . ?
C106 C101 P5 115.6(7) . . ?
C102 C101 P5 125.6(7) . . ?
C101 C102 C103 120.0(9) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 119.5(10) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C103 C104 C105 121.6(9) . . ?
C103 C104 H104 119.2 . . ?
C105 C104 H104 119.2 . . ?
C106 C105 C104 117.0(9) . . ?
C106 C105 H105 121.5 . . ?
C104 C105 H105 121.5 . . ?
C105 C106 C101 123.1(9) . . ?
C105 C106 H106 118.5 . . ?
C101 C106 H106 118.5 . . ?
C108 C107 C112 119.7(10) . . ?
C108 C107 P6A 115.6(8) . . ?
C112 C107 P6A 124.6(8) . . ?
C108 C107 P6B 124.5(11) . . ?
C112 C107 P6B 115.0(11) . . ?
C107 C108 C109 119.9(12) . . ?
C107 C108 H108 120.1 . . ?
C109 C108 H108 120.1 . . ?
C110 C109 C108 116.9(11) . . ?
C110 C109 H109 121.5 . . ?
C108 C109 H109 121.5 . . ?
C111 C110 C109 124.6(12) . . ?
C111 C110 H110 117.7 . . ?
C109 C110 H110 117.7 . . ?
C110 C111 C112 119.0(12) . . ?
C110 C111 H111 120.5 . . ?
C112 C111 H111 120.5 . . ?
C111 C112 C107 119.7(11) . . ?
C111 C112 H112 120.2 . . ?
C107 C112 H112 120.2 . . ?
C94 P6A C113 104.5(5) . . ?
C94 P6A C107 104.7(5) . . ?
C113 P6A C107 101.3(6) . . ?
C114 C113 C118 117.2(10) . . ?
C114 C113 P6A 117.7(10) . . ?
C118 C113 P6A 125.1(9) . . ?
C115 C114 C113 121.7(12) . . ?
C115 C114 H114 119.1 . . ?
C113 C114 H114 119.1 . . ?
C114 C115 C116 120.5(13) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C117 C116 C115 118.8(12) . . ?
C117 C116 H116 120.6 . . ?
C115 C116 H116 120.6 . . ?
C116 C117 C118 119.6(12) . . ?
C116 C117 H117 120.2 . . ?
C118 C117 H117 120.2 . . ?
C113 C118 C117 121.4(11) . . ?
C113 C118 H118 119.3 . . ?
C117 C118 H118 119.3 . . ?
C13B P6B C94 112.3(19) . . ?
C13B P6B C107 106(2) . . ?
C94 P6B C107 103.8(8) . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B P6B 118.2(14) . . ?
C18B C13B P6B 121.8(14) . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B C13B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C13B C18B H18B 120.0 . . ?
O9 C119 W3 175.8(8) . . ?
F9 C120 F8 107.4(9) . . ?
F9 C120 F7 109.7(10) . . ?
F8 C120 F7 107.2(9) . . ?
F9 C120 S3 109.6(9) . . ?
F8 C120 S3 112.2(8) . . ?
F7 C120 S3 110.7(8) . . ?
N13 C121 C122 109.6(7) . . ?
N13 C121 C124 125.4(8) . . ?
C122 C121 C124 125.1(7) . . ?
C123 C122 C121 105.8(7) . . ?
C123 C122 C125 127.4(8) . . ?
C121 C122 C125 126.7(7) . . ?
N14 C123 C122 107.5(7) . . ?
N14 C123 C126 124.0(7) . . ?
C122 C123 C126 128.5(8) . . ?
C121 C124 H12A 109.5 . . ?
C121 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C121 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C122 C125 H12D 109.5 . . ?
C122 C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
C122 C125 H12F 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C123 C126 H12G 109.5 . . ?
C123 C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C123 C126 H12I 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
N15 C127 C128 107.7(8) . . ?
N15 C127 C130 125.8(8) . . ?
C128 C127 C130 126.5(8) . . ?
C129 C128 C127 107.7(7) . . ?
C129 C128 C131 128.2(8) . . ?
C127 C128 C131 124.0(9) . . ?
N16 C129 C128 107.1(8) . . ?
N16 C129 C132 121.8(8) . . ?
C128 C129 C132 131.1(8) . . ?
C127 C130 H13A 109.5 . . ?
C127 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
N17 C133 C134 108.9(8) . . ?
N17 C133 C136 125.9(8) . . ?
C134 C133 C136 125.1(8) . . ?
C133 C134 C135 107.5(8) . . ?
C133 C134 C137 128.3(9) . . ?
C135 C134 C137 124.2(9) . . ?
N18 C135 C134 106.7(8) . . ?
N18 C135 C138 123.8(8) . . ?
C134 C135 C138 129.6(8) . . ?
C133 C136 H13J 109.5 . . ?
C133 C136 H13K 109.5 . . ?
H13J C136 H13K 109.5 . . ?
C133 C136 H13L 109.5 . . ?
H13J C136 H13L 109.5 . . ?
H13K C136 H13L 109.5 . . ?
C134 C137 H13M 109.5 . . ?
C134 C137 H13N 109.5 . . ?
H13M C137 H13N 109.5 . . ?
C134 C137 H13O 109.5 . . ?
H13M C137 H13O 109.5 . . ?
H13N C137 H13O 109.5 . . ?
C135 C138 H13P 109.5 . . ?
C135 C138 H13Q 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
C135 C138 H13R 109.5 . . ?
H13P C138 H13R 109.5 . . ?
H13Q C138 H13R 109.5 . . ?
C165 W4 C140 111.3(3) . . ?
C165 W4 C139 73.7(3) . . ?
C140 W4 C139 38.0(3) . . ?
C165 W4 O14 94.7(3) . . ?
C140 W4 O14 102.2(3) . . ?
C139 W4 O14 100.2(3) . . ?
C165 W4 N21 91.0(3) . . ?
C140 W4 N21 92.7(3) . . ?
C139 W4 N21 99.0(3) . . ?
O14 W4 N21 160.8(2) . . ?
C165 W4 N23 85.5(3) . . ?
C140 W4 N23 161.5(3) . . ?
C139 W4 N23 159.1(3) . . ?
O14 W4 N23 83.5(2) . . ?
N21 W4 N23 78.8(2) . . ?
C165 W4 N19 165.1(3) . . ?
C140 W4 N19 83.5(3) . . ?
C139 W4 N19 120.8(3) . . ?
O14 W4 N19 80.0(2) . . ?
N21 W4 N19 89.9(2) . . ?
N23 W4 N19 80.1(2) . . ?
C21B P7 C139 108.1(8) . . ?
C21B P7 C147 103.9(7) . . ?
C139 P7 C147 104.3(4) . . ?
C139 P7 C141 107.1(12) . . ?
C147 P7 C141 99.1(10) . . ?
O28 P8 C140 120.7(17) . . ?
O28 P8 C153 115.8(16) . . ?
C140 P8 C153 102.1(4) . . ?
O28 P8 C159 109.4(16) . . ?
C140 P8 C159 105.8(4) . . ?
C153 P8 C159 100.8(4) . . ?
S4 O14 W4 132.0(3) . . ?
O15 S4 O16 117.6(4) . . ?
O15 S4 O14 113.2(4) . . ?
O16 S4 O14 114.1(4) . . ?
O15 S4 C166 105.3(5) . . ?
O16 S4 C166 104.2(5) . . ?
O14 S4 C166 99.7(4) . . ?
C167 N19 N20 107.1(6) . . ?
C167 N19 W4 133.0(5) . . ?
N20 N19 W4 119.8(5) . . ?
C169 N20 N19 110.3(6) . . ?
C169 N20 B4 130.4(6) . . ?
N19 N20 B4 118.9(7) . . ?
C173 N21 N22 106.3(6) . . ?
C173 N21 W4 134.4(5) . . ?
N22 N21 W4 118.9(5) . . ?
C175 N22 N21 108.8(7) . . ?
C175 N22 B4 129.7(7) . . ?
N21 N22 B4 120.3(6) . . ?
C179 N23 N24 106.0(6) . . ?
C179 N23 W4 135.5(6) . . ?
N24 N23 W4 118.5(5) . . ?
C181 N24 N23 109.5(7) . . ?
C181 N24 B4 130.1(7) . . ?
N23 N24 B4 120.2(6) . . ?
N20 B4 N22 110.7(7) . . ?
N20 B4 N24 108.4(7) . . ?
N22 B4 N24 108.1(7) . . ?
N20 B4 H4A 109.8 . . ?
N22 B4 H4A 109.8 . . ?
N24 B4 H4A 109.8 . . ?
C140 C139 P7 134.5(7) . . ?
C140 C139 W4 70.2(5) . . ?
P7 C139 W4 153.5(5) . . ?
C139 C140 P8 135.5(6) . . ?
C139 C140 W4 71.8(5) . . ?
P8 C140 W4 152.5(5) . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B P7 115.7(10) . . ?
C26B C21B P7 124.3(10) . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22P 120.0 . . ?
C21B C22B H22P 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23D 120.0 . . ?
C24B C23B H23D 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B H26P 120.0 . . ?
C21B C26B H26P 120.0 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 P7 119.4(18) . . ?
C146 C141 P7 120.5(18) . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H142 120.0 . . ?
C143 C142 H142 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H144 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H146 120.0 . . ?
C141 C146 H146 120.0 . . ?
C152 C147 C148 119.0(8) . . ?
C152 C147 P7 115.3(6) . . ?
C148 C147 P7 125.7(6) . . ?
C149 C148 C147 119.4(8) . . ?
C149 C148 H148 120.3 . . ?
C147 C148 H148 120.3 . . ?
C148 C149 C150 120.7(8) . . ?
C148 C149 H149 119.7 . . ?
C150 C149 H149 119.7 . . ?
C151 C150 C149 120.6(8) . . ?
C151 C150 H150 119.7 . . ?
C149 C150 H150 119.7 . . ?
C150 C151 C152 119.5(9) . . ?
C150 C151 H151 120.2 . . ?
C152 C151 H151 120.2 . . ?
C147 C152 C151 120.7(9) . . ?
C147 C152 H152 119.6 . . ?
C151 C152 H152 119.6 . . ?
C154 C153 C158 116.7(9) . . ?
C154 C153 P8 117.9(8) . . ?
C158 C153 P8 125.4(7) . . ?
C153 C154 C155 120.1(10) . . ?
C153 C154 H154 119.9 . . ?
C155 C154 H154 119.9 . . ?
C156 C155 C154 120.9(9) . . ?
C156 C155 H155 119.5 . . ?
C154 C155 H155 119.5 . . ?
C155 C156 C157 119.1(11) . . ?
C155 C156 H156 120.4 . . ?
C157 C156 H156 120.4 . . ?
C158 C157 C156 120.5(11) . . ?
C158 C157 H157 119.7 . . ?
C156 C157 H157 119.7 . . ?
C157 C158 C153 122.6(10) . . ?
C157 C158 H158 118.7 . . ?
C153 C158 H158 118.7 . . ?
C160 C159 C164 119.1(8) . . ?
C160 C159 P8 125.4(7) . . ?
C164 C159 P8 115.4(7) . . ?
C159 C160 C161 122.1(9) . . ?
C159 C160 H160 118.9 . . ?
C161 C160 H160 118.9 . . ?
C160 C161 C162 119.1(9) . . ?
C160 C161 H161 120.5 . . ?
C162 C161 H161 120.5 . . ?
C163 C162 C161 119.7(9) . . ?
C163 C162 H162 120.1 . . ?
C161 C162 H162 120.1 . . ?
C162 C163 C164 120.5(9) . . ?
C162 C163 H163 119.7 . . ?
C164 C163 H163 119.7 . . ?
C159 C164 C163 119.5(9) . . ?
C159 C164 H164 120.3 . . ?
C163 C164 H164 120.3 . . ?
O13 C165 W4 175.7(7) . . ?
F11 C166 F12 108.6(10) . . ?
F11 C166 F10 107.6(9) . . ?
F12 C166 F10 107.0(9) . . ?
F11 C166 S4 111.7(8) . . ?
F12 C166 S4 110.2(8) . . ?
F10 C166 S4 111.6(8) . . ?
N19 C167 C168 109.4(7) . . ?
N19 C167 C170 126.0(7) . . ?
C168 C167 C170 124.6(8) . . ?
C169 C168 C167 105.6(7) . . ?
C169 C168 C171 127.4(8) . . ?
C167 C168 C171 127.0(8) . . ?
N20 C169 C168 107.6(7) . . ?
N20 C169 C172 123.9(7) . . ?
C168 C169 C172 128.5(8) . . ?
C167 C170 H17S 109.5 . . ?
C167 C170 H17T 109.5 . . ?
H17S C170 H17T 109.5 . . ?
C167 C170 H17C 109.5 . . ?
H17S C170 H17C 109.5 . . ?
H17T C170 H17C 109.5 . . ?
C168 C171 H17D 109.5 . . ?
C168 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C168 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C169 C172 H17G 109.5 . . ?
C169 C172 H17H 109.5 . . ?
H17G C172 H17H 109.5 . . ?
C169 C172 H17I 109.5 . . ?
H17G C172 H17I 109.5 . . ?
H17H C172 H17I 109.5 . . ?
N21 C173 C174 109.4(7) . . ?
N21 C173 C176 123.9(7) . . ?
C174 C173 C176 126.7(8) . . ?
C175 C174 C173 106.4(8) . . ?
C175 C174 C177 127.1(9) . . ?
C173 C174 C177 126.5(9) . . ?
C174 C175 N22 109.1(7) . . ?
C174 C175 C178 129.5(8) . . ?
N22 C175 C178 121.3(8) . . ?
C173 C176 H17J 109.5 . . ?
C173 C176 H17K 109.5 . . ?
H17J C176 H17K 109.5 . . ?
C173 C176 H17L 109.5 . . ?
H17J C176 H17L 109.5 . . ?
H17K C176 H17L 109.5 . . ?
C174 C177 H17M 109.5 . . ?
C174 C177 H17N 109.5 . . ?
H17M C177 H17N 109.5 . . ?
C174 C177 H17O 109.5 . . ?
H17M C177 H17O 109.5 . . ?
H17N C177 H17O 109.5 . . ?
C175 C178 H17P 109.5 . . ?
C175 C178 H17Q 109.5 . . ?
H17P C178 H17Q 109.5 . . ?
C175 C178 H17R 109.5 . . ?
H17P C178 H17R 109.5 . . ?
H17Q C178 H17R 109.5 . . ?
N23 C179 C180 110.4(8) . . ?
N23 C179 C182 123.9(8) . . ?
C180 C179 C182 125.6(9) . . ?
C181 C180 C179 104.3(8) . . ?
C181 C180 C183 127.7(8) . . ?
C179 C180 C183 127.9(9) . . ?
N24 C181 C180 109.7(8) . . ?
N24 C181 C184 122.3(9) . . ?
C180 C181 C184 127.9(8) . . ?
C179 C182 H18J 109.5 . . ?
C179 C182 H18K 109.5 . . ?
H18J C182 H18K 109.5 . . ?
C179 C182 H18C 109.5 . . ?
H18J C182 H18C 109.5 . . ?
H18K C182 H18C 109.5 . . ?
C180 C183 H18D 109.5 . . ?
C180 C183 H18E 109.5 . . ?
H18D C183 H18E 109.5 . . ?
C180 C183 H18F 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C181 C184 H18G 109.5 . . ?
C181 C184 H18H 109.5 . . ?
H18G C184 H18H 109.5 . . ?
C181 C184 H18I 109.5 . . ?
H18G C184 H18I 109.5 . . ?
H18H C184 H18I 109.5 . . ?
C211 W5 C186 112.2(3) . . ?
C211 W5 C185 75.0(3) . . ?
C186 W5 C185 37.7(3) . . ?
C211 W5 O18 96.1(3) . . ?
C186 W5 O18 102.5(3) . . ?
C185 W5 O18 101.3(3) . . ?
C211 W5 N27 90.5(3) . . ?
C186 W5 N27 91.6(3) . . ?
C185 W5 N27 97.8(3) . . ?
O18 W5 N27 160.8(2) . . ?
C211 W5 N25 85.7(3) . . ?
C186 W5 N25 160.0(3) . . ?
C185 W5 N25 160.4(3) . . ?
O18 W5 N25 83.6(2) . . ?
N27 W5 N25 78.9(3) . . ?
C211 W5 N29 165.3(3) . . ?
C186 W5 N29 82.4(3) . . ?
C185 W5 N29 119.3(3) . . ?
O18 W5 N29 78.4(2) . . ?
N27 W5 N29 90.8(2) . . ?
N25 W5 N29 80.2(2) . . ?
C185 P9 C193 105.5(4) . . ?
C185 P9 C187 101.8(4) . . ?
C193 P9 C187 104.0(4) . . ?
C186 P10 C199 104.5(4) . . ?
C186 P10 C205 104.4(4) . . ?
C199 P10 C205 99.3(4) . . ?
S5 O18 W5 140.5(4) . . ?
O20 S5 O19 117.2(4) . . ?
O20 S5 O18 115.0(4) . . ?
O19 S5 O18 112.7(4) . . ?
O20 S5 C212 104.4(4) . . ?
O19 S5 C212 105.9(5) . . ?
O18 S5 C212 99.1(4) . . ?
C213 N25 N26 106.5(7) . . ?
C213 N25 W5 134.9(6) . . ?
N26 N25 W5 118.2(5) . . ?
C215 N26 N25 109.5(6) . . ?
C215 N26 B5 129.6(7) . . ?
N25 N26 B5 120.6(7) . . ?
C219 N27 N28 106.3(7) . . ?
C219 N27 W5 135.3(6) . . ?
N28 N27 W5 118.3(5) . . ?
C221 N28 N27 108.8(8) . . ?
C221 N28 B5 128.1(8) . . ?
N27 N28 B5 120.9(6) . . ?
C225 N29 N30 106.8(6) . . ?
C225 N29 W5 135.4(5) . . ?
N30 N29 W5 117.7(5) . . ?
C227 N30 N29 108.8(6) . . ?
C227 N30 B5 129.9(7) . . ?
N29 N30 B5 120.6(6) . . ?
N30 B5 N28 110.4(7) . . ?
N30 B5 N26 109.1(7) . . ?
N28 B5 N26 107.0(7) . . ?
N30 B5 H5A 110.1 . . ?
N28 B5 H5A 110.1 . . ?
N26 B5 H5A 110.1 . . ?
C186 C185 P9 133.3(7) . . ?
C186 C185 W5 68.8(5) . . ?
P9 C185 W5 156.9(5) . . ?
C185 C186 P10 139.5(7) . . ?
C185 C186 W5 73.5(5) . . ?
P10 C186 W5 146.5(5) . . ?
C188 C187 C192 118.7(9) . . ?
C188 C187 P9 124.7(7) . . ?
C192 C187 P9 116.6(7) . . ?
C189 C188 C187 120.5(9) . . ?
C189 C188 H188 119.7 . . ?
C187 C188 H188 119.7 . . ?
C188 C189 C190 120.6(10) . . ?
C188 C189 H189 119.7 . . ?
C190 C189 H189 119.7 . . ?
C191 C190 C189 119.3(10) . . ?
C191 C190 H190 120.3 . . ?
C189 C190 H190 120.3 . . ?
C192 C191 C190 119.8(10) . . ?
C192 C191 H191 120.1 . . ?
C190 C191 H191 120.1 . . ?
C191 C192 C187 121.1(10) . . ?
C191 C192 H192 119.5 . . ?
C187 C192 H192 119.5 . . ?
C198 C193 C194 118.5(8) . . ?
C198 C193 P9 123.9(7) . . ?
C194 C193 P9 117.4(7) . . ?
C195 C194 C193 120.3(9) . . ?
C195 C194 H194 119.9 . . ?
C193 C194 H194 119.9 . . ?
C194 C195 C196 120.4(9) . . ?
C194 C195 H195 119.8 . . ?
C196 C195 H195 119.8 . . ?
C197 C196 C195 120.8(9) . . ?
C197 C196 H196 119.6 . . ?
C195 C196 H196 119.6 . . ?
C196 C197 C198 120.3(9) . . ?
C196 C197 H197 119.9 . . ?
C198 C197 H197 119.9 . . ?
C197 C198 C193 119.7(8) . . ?
C197 C198 H198 120.2 . . ?
C193 C198 H198 120.2 . . ?
C200 C199 C204 118.8(8) . . ?
C200 C199 P10 116.9(7) . . ?
C204 C199 P10 124.1(7) . . ?
C201 C200 C199 120.8(9) . . ?
C201 C200 H200 119.6 . . ?
C199 C200 H200 119.6 . . ?
C202 C201 C200 120.2(10) . . ?
C202 C201 H201 119.9 . . ?
C200 C201 H201 119.9 . . ?
C203 C202 C201 120.1(9) . . ?
C203 C202 H202 120.0 . . ?
C201 C202 H202 120.0 . . ?
C202 C203 C204 120.9(10) . . ?
C202 C203 H203 119.6 . . ?
C204 C203 H203 119.6 . . ?
C199 C204 C203 119.1(9) . . ?
C199 C204 H204 120.5 . . ?
C203 C204 H204 120.5 . . ?
C210 C205 C206 120.1(9) . . ?
C210 C205 P10 115.4(8) . . ?
C206 C205 P10 123.9(7) . . ?
C205 C206 C207 121.3(10) . . ?
C205 C206 H206 119.4 . . ?
C207 C206 H206 119.4 . . ?
C208 C207 C206 117.7(11) . . ?
C208 C207 H207 121.2 . . ?
C206 C207 H207 121.2 . . ?
C209 C208 C207 123.0(11) . . ?
C209 C208 H208 118.5 . . ?
C207 C208 H208 118.5 . . ?
C208 C209 C210 117.0(10) . . ?
C208 C209 H209 121.5 . . ?
C210 C209 H209 121.5 . . ?
C205 C210 C209 120.9(11) . . ?
C205 C210 H210 119.5 . . ?
C209 C210 H210 119.5 . . ?
O17 C211 W5 177.1(8) . . ?
F13 C212 F14 108.6(8) . . ?
F13 C212 F15 107.9(8) . . ?
F14 C212 F15 105.6(9) . . ?
F13 C212 S5 112.4(8) . . ?
F14 C212 S5 110.5(7) . . ?
F15 C212 S5 111.6(7) . . ?
N25 C213 C214 110.1(7) . . ?
N25 C213 C216 124.5(8) . . ?
C214 C213 C216 125.3(8) . . ?
C213 C214 C215 105.8(8) . . ?
C213 C214 C217 126.0(8) . . ?
C215 C214 C217 128.1(9) . . ?
N26 C215 C214 108.0(7) . . ?
N26 C215 C218 124.1(8) . . ?
C214 C215 C218 127.9(8) . . ?
C213 C216 H21A 109.5 . . ?
C213 C216 H21B 109.5 . . ?
H21A C216 H21B 109.5 . . ?
C213 C216 H21C 109.5 . . ?
H21A C216 H21C 109.5 . . ?
H21B C216 H21C 109.5 . . ?
C214 C217 H21D 109.5 . . ?
C214 C217 H21E 109.5 . . ?
H21D C217 H21E 109.5 . . ?
C214 C217 H21F 109.5 . . ?
H21D C217 H21F 109.5 . . ?
H21E C217 H21F 109.5 . . ?
C215 C218 H21G 109.5 . . ?
C215 C218 H21H 109.5 . . ?
H21G C218 H21H 109.5 . . ?
C215 C218 H21I 109.5 . . ?
H21G C218 H21I 109.5 . . ?
H21H C218 H21I 109.5 . . ?
N27 C219 C220 111.3(8) . . ?
N27 C219 C222 123.6(8) . . ?
C220 C219 C222 125.1(9) . . ?
C221 C220 C219 104.3(8) . . ?
C221 C220 C223 126.3(9) . . ?
C219 C220 C223 129.4(10) . . ?
N28 C221 C220 109.2(8) . . ?
N28 C221 C224 121.7(9) . . ?
C220 C221 C224 129.1(8) . . ?
C219 C222 H22A 109.5 . . ?
C219 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C219 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C220 C223 H22D 109.5 . . ?
C220 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C220 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C224 H22G 109.5 . . ?
C221 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C221 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
N29 C225 C226 109.6(7) . . ?
N29 C225 C228 124.5(7) . . ?
C226 C225 C228 125.9(8) . . ?
C227 C226 C225 106.7(7) . . ?
C227 C226 C229 126.8(8) . . ?
C225 C226 C229 126.5(8) . . ?
N30 C227 C226 108.1(7) . . ?
N30 C227 C230 122.4(8) . . ?
C226 C227 C230 129.4(8) . . ?
C225 C228 H22J 109.5 . . ?
C225 C228 H22K 109.5 . . ?
H22J C228 H22K 109.5 . . ?
C225 C228 H22L 109.5 . . ?
H22J C228 H22L 109.5 . . ?
H22K C228 H22L 109.5 . . ?
C226 C229 H22M 109.5 . . ?
C226 C229 H22N 109.5 . . ?
H22M C229 H22N 109.5 . . ?
C226 C229 H22O 109.5 . . ?
H22M C229 H22O 109.5 . . ?
H22N C229 H22O 109.5 . . ?
C227 C230 H23A 109.5 . . ?
C227 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C227 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C257 W6 C231 111.0(3) . . ?
C257 W6 C232 72.9(3) . . ?
C231 W6 C232 38.4(3) . . ?
C257 W6 O22 95.3(3) . . ?
C231 W6 O22 100.9(3) . . ?
C232 W6 O22 100.2(3) . . ?
C257 W6 N31 91.8(3) . . ?
C231 W6 N31 92.9(3) . . ?
C232 W6 N31 98.7(3) . . ?
O22 W6 N31 161.0(2) . . ?
C257 W6 N35 164.8(3) . . ?
C231 W6 N35 84.0(3) . . ?
C232 W6 N35 121.7(3) . . ?
O22 W6 N35 79.0(2) . . ?
N31 W6 N35 89.7(2) . . ?
C257 W6 N33 85.2(3) . . ?
C231 W6 N33 162.2(3) . . ?
C232 W6 N33 158.0(3) . . ?
O22 W6 N33 84.0(2) . . ?
N31 W6 N33 79.0(2) . . ?
N35 W6 N33 80.2(3) . . ?
O29 P11 C231 118.7(10) . . ?
O29 P11 C239 111.1(9) . . ?
C231 P11 C239 107.0(4) . . ?
O29 P11 C233 114.6(9) . . ?
C231 P11 C233 102.2(4) . . ?
C239 P11 C233 101.5(4) . . ?
C232 P12 C245 103.4(9) . . ?
C232 P12 C251 109.2(4) . . ?
C245 P12 C251 101.3(12) . . ?
C232 P12 C45B 103.3(9) . . ?
C251 P12 C45B 105.8(12) . . ?
S6 O22 W6 134.5(3) . . ?
O24 S6 O23 117.1(4) . . ?
O24 S6 O22 115.0(4) . . ?
O23 S6 O22 113.0(4) . . ?
O24 S6 C258 104.7(5) . . ?
O23 S6 C258 105.2(5) . . ?
O22 S6 C258 99.1(4) . . ?
C259 N31 N32 106.8(6) . . ?
C259 N31 W6 134.6(5) . . ?
N32 N31 W6 117.4(5) . . ?
C261 N32 N31 108.7(7) . . ?
C261 N32 B6 128.9(7) . . ?
N31 N32 B6 120.9(7) . . ?
C265 N33 N34 107.3(6) . . ?
C265 N33 W6 134.8(6) . . ?
N34 N33 W6 117.8(5) . . ?
C267 N34 N33 108.1(7) . . ?
C267 N34 B6 131.0(7) . . ?
N33 N34 B6 120.9(6) . . ?
C271 N35 N36 105.9(6) . . ?
C271 N35 W6 133.9(5) . . ?
N36 N35 W6 120.1(4) . . ?
C273 N36 N35 110.4(6) . . ?
C273 N36 B6 131.1(7) . . ?
N35 N36 B6 118.3(6) . . ?
N36 B6 N32 109.0(7) . . ?
N36 B6 N34 109.6(7) . . ?
N32 B6 N34 108.2(7) . . ?
N36 B6 H6A 110.0 . . ?
N32 B6 H6A 110.0 . . ?
N34 B6 H6A 110.0 . . ?
C232 C231 P11 132.4(6) . . ?
C232 C231 W6 72.1(5) . . ?
P11 C231 W6 155.4(5) . . ?
C231 C232 P12 131.8(7) . . ?
C231 C232 W6 69.5(5) . . ?
P12 C232 W6 157.0(4) . . ?
C234 C233 C238 116.6(9) . . ?
C234 C233 P11 123.8(7) . . ?
C238 C233 P11 119.5(7) . . ?
C233 C234 C235 121.6(10) . . ?
C233 C234 H234 119.2 . . ?
C235 C234 H234 119.2 . . ?
C236 C235 C234 118.8(10) . . ?
C236 C235 H235 120.6 . . ?
C234 C235 H235 120.6 . . ?
C237 C236 C235 120.9(11) . . ?
C237 C236 H236 119.6 . . ?
C235 C236 H236 119.6 . . ?
C238 C237 C236 119.2(11) . . ?
C238 C237 H237 120.4 . . ?
C236 C237 H237 120.4 . . ?
C237 C238 C233 122.8(10) . . ?
C237 C238 H238 118.6 . . ?
C233 C238 H238 118.6 . . ?
C240 C239 C244 118.2(9) . . ?
C240 C239 P11 124.3(7) . . ?
C244 C239 P11 117.4(7) . . ?
C239 C240 C241 119.3(9) . . ?
C239 C240 H240 120.3 . . ?
C241 C240 H240 120.3 . . ?
C242 C241 C240 120.1(9) . . ?
C242 C241 H241 119.9 . . ?
C240 C241 H241 119.9 . . ?
C243 C242 C241 120.2(10) . . ?
C243 C242 H242 119.9 . . ?
C241 C242 H242 119.9 . . ?
C242 C243 C244 120.6(9) . . ?
C242 C243 H243 119.7 . . ?
C244 C243 H243 119.7 . . ?
C243 C244 C239 121.5(9) . . ?
C243 C244 H244 119.2 . . ?
C239 C244 H244 119.2 . . ?
C246 C245 C250 120.0 . . ?
C246 C245 P12 121.6(15) . . ?
C250 C245 P12 117.9(14) . . ?
C247 C246 C245 120.0 . . ?
C247 C246 H246 120.0 . . ?
C245 C246 H246 120.0 . . ?
C246 C247 C248 120.0 . . ?
C246 C247 H247 120.0 . . ?
C248 C247 H247 120.0 . . ?
C247 C248 C249 120.0 . . ?
C247 C248 H248 120.0 . . ?
C249 C248 H248 120.0 . . ?
C250 C249 C248 120.0 . . ?
C250 C249 H249 120.0 . . ?
C248 C249 H249 120.0 . . ?
C249 C250 C245 120.0 . . ?
C249 C250 H250 120.0 . . ?
C245 C250 H250 120.0 . . ?
C46B C45B C50B 120.0 . . ?
C46B C45B P12 112.9(15) . . ?
C50B C45B P12 126.7(15) . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46D 120.0 . . ?
C47B C46B H46D 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C48B C49B C50B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C49B C50B C45B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C45B C50B H50B 120.0 . . ?
C252 C251 C256 117.7(9) . . ?
C252 C251 P12 126.7(7) . . ?
C256 C251 P12 115.4(7) . . ?
C253 C252 C251 121.7(9) . . ?
C253 C252 H252 119.1 . . ?
C251 C252 H252 119.1 . . ?
C252 C253 C254 121.1(11) . . ?
C252 C253 H253 119.4 . . ?
C254 C253 H253 119.4 . . ?
C253 C254 C255 118.8(10) . . ?
C253 C254 H254 120.6 . . ?
C255 C254 H254 120.6 . . ?
C256 C255 C254 118.8(10) . . ?
C256 C255 H255 120.6 . . ?
C254 C255 H255 120.6 . . ?
C255 C256 C251 121.8(10) . . ?
C255 C256 H256 119.1 . . ?
C251 C256 H256 119.1 . . ?
O21 C257 W6 177.1(7) . . ?
F17 C258 F16 109.3(11) . . ?
F17 C258 F18 108.9(10) . . ?
F16 C258 F18 108.6(9) . . ?
F17 C258 S6 110.7(8) . . ?
F16 C258 S6 109.3(8) . . ?
F18 C258 S6 110.0(9) . . ?
N31 C259 C260 110.4(7) . . ?
N31 C259 C262 122.7(7) . . ?
C260 C259 C262 126.9(8) . . ?
C259 C260 C261 105.3(7) . . ?
C259 C260 C263 127.4(8) . . ?
C261 C260 C263 127.3(8) . . ?
N32 C261 C260 108.7(7) . . ?
N32 C261 C264 122.6(7) . . ?
C260 C261 C264 128.7(8) . . ?
C259 C262 H26A 109.5 . . ?
C259 C262 H26B 109.5 . . ?
H26A C262 H26B 109.5 . . ?
C259 C262 H26C 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C260 C263 H26D 109.5 . . ?
C260 C263 H26E 109.5 . . ?
H26D C263 H26E 109.5 . . ?
C260 C263 H26F 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C261 C264 H26G 109.5 . . ?
C261 C264 H26H 109.5 . . ?
H26G C264 H26H 109.5 . . ?
C261 C264 H26I 109.5 . . ?
H26G C264 H26I 109.5 . . ?
H26H C264 H26I 109.5 . . ?
N33 C265 C266 109.1(8) . . ?
N33 C265 C268 125.7(7) . . ?
C266 C265 C268 125.2(8) . . ?
C267 C266 C265 105.6(8) . . ?
C267 C266 C269 128.2(8) . . ?
C265 C266 C269 126.1(9) . . ?
N34 C267 C266 109.9(8) . . ?
N34 C267 C270 121.3(8) . . ?
C266 C267 C270 128.8(8) . . ?
C265 C268 H26J 109.5 . . ?
C265 C268 H26K 109.5 . . ?
H26J C268 H26K 109.5 . . ?
C265 C268 H26L 109.5 . . ?
H26J C268 H26L 109.5 . . ?
H26K C268 H26L 109.5 . . ?
C266 C269 H26M 109.5 . . ?
C266 C269 H26N 109.5 . . ?
H26M C269 H26N 109.5 . . ?
C266 C269 H26O 109.5 . . ?
H26M C269 H26O 109.5 . . ?
H26N C269 H26O 109.5 . . ?
C267 C270 H27A 109.5 . . ?
C267 C270 H27B 109.5 . . ?
H27A C270 H27B 109.5 . . ?
C267 C270 H27C 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
N35 C271 C272 110.1(7) . . ?
N35 C271 C274 123.4(8) . . ?
C272 C271 C274 126.5(7) . . ?
C273 C272 C271 105.6(7) . . ?
C273 C272 C275 126.2(8) . . ?
C271 C272 C275 128.1(7) . . ?
N36 C273 C272 108.0(7) . . ?
N36 C273 C276 123.1(7) . . ?
C272 C273 C276 128.9(8) . . ?
C271 C274 H27D 109.5 . . ?
C271 C274 H27E 109.5 . . ?
H27D C274 H27E 109.5 . . ?
C271 C274 H27F 109.5 . . ?
H27D C274 H27F 109.5 . . ?
H27E C274 H27F 109.5 . . ?
C272 C275 H27G 109.5 . . ?
C272 C275 H27H 109.5 . . ?
H27G C275 H27H 109.5 . . ?
C272 C275 H27I 109.5 . . ?
H27G C275 H27I 109.5 . . ?
H27H C275 H27I 109.5 . . ?
C273 C276 H27J 109.5 . . ?
C273 C276 H27K 109.5 . . ?
H27J C276 H27K 109.5 . . ?
C273 C276 H27L 109.5 . . ?
H27J C276 H27L 109.5 . . ?
H27K C276 H27L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C27 1.971(10) . ?
W1 C2 2.033(8) . ?
W1 C1 2.070(8) . ?
W1 O2 2.146(5) . ?
W1 N3 2.156(6) . ?
W1 N5 2.224(6) . ?
W1 N1 2.248(7) . ?
P1 C1 1.799(8) . ?
P1 C3 1.824(8) . ?
P1 C9 1.836(8) . ?
P2 O31 1.32(4) . ?
P2 C2 1.786(9) . ?
P2 C5B 1.808(17) . ?
P2 C21 1.819(8) . ?
P2 C15A 1.872(11) . ?
O1 C27 1.161(10) . ?
O2 S1 1.474(5) . ?
O3 S1 1.421(6) . ?
O4 S1 1.410(7) . ?
S1 C28 1.831(11) . ?
F1 C28 1.312(11) . ?
F2 C28 1.332(12) . ?
F3 C28 1.312(13) . ?
N1 C29 1.350(11) . ?
N1 N2 1.377(9) . ?
N2 C31 1.369(10) . ?
N2 B1 1.506(12) . ?
N3 C35 1.348(10) . ?
N3 N4 1.368(8) . ?
N4 C37 1.359(10) . ?
N4 B1 1.546(11) . ?
N5 N6 1.363(8) . ?
N5 C41 1.364(10) . ?
N6 C43 1.365(10) . ?
N6 B1 1.517(11) . ?
B1 H1 1.0000 . ?
C1 C2 1.342(11) . ?
C3 C8 1.372(11) . ?
C3 C4 1.379(11) . ?
C4 C5 1.393(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.380(11) . ?
C9 C10 1.390(11) . ?
C10 C11 1.397(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15A C16A 1.3900 . ?
C15A C20A 1.3900 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C10B 1.3900 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.3900 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C21 C26 1.401(11) . ?
C21 C22 1.406(11) . ?
C22 C23 1.384(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.352(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C29 C30 1.386(11) . ?
C29 C32 1.486(12) . ?
C30 C31 1.372(12) . ?
C30 C33 1.518(13) . ?
C31 C34 1.505(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.390(10) . ?
C35 C38 1.504(11) . ?
C36 C37 1.393(11) . ?
C36 C39 1.488(11) . ?
C37 C40 1.503(11) . ?
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 C42 1.400(11) . ?
C41 C44 1.486(10) . ?
C42 C43 1.358(11) . ?
C42 C45 1.482(12) . ?
C43 C46 1.508(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
W2 C73 1.952(9) . ?
W2 C48 2.016(8) . ?
W2 C47 2.061(8) . ?
W2 O6 2.129(5) . ?
W2 N7 2.156(7) . ?
W2 N11 2.215(6) . ?
W2 N9 2.219(7) . ?
P4 O30 1.38(3) . ?
P4 C48 1.801(8) . ?
P4 C61 1.810(9) . ?
P4 C67 1.833(9) . ?
O5 C73 1.174(9) . ?
O6 S2 1.485(6) . ?
O7 S2 1.421(7) . ?
O8 S2 1.415(7) . ?
S2 C74A 1.833(16) . ?
S2 C74B 1.857(19) . ?
C74A F4A 1.283(17) . ?
C74A F5A 1.302(18) . ?
C74A F6A 1.368(18) . ?
C74B F4B 1.30(2) . ?
C74B F5B 1.32(2) . ?
C74B F6B 1.37(2) . ?
N7 C75 1.369(10) . ?
N7 N8 1.392(9) . ?
N8 C77 1.344(11) . ?
N8 B2 1.531(11) . ?
N9 N10 1.369(9) . ?
N9 C81 1.371(10) . ?
N10 C83 1.343(11) . ?
N10 B2 1.548(11) . ?
N11 C87 1.355(10) . ?
N11 N12 1.393(10) . ?
N12 C89 1.359(10) . ?
N12 B2 1.531(12) . ?
B2 H2 1.0000 . ?
C47 C48 1.332(12) . ?
C47 P3B 1.77(3) . ?
C47 P3A 1.824(15) . ?
C49 C50 1.393(11) . ?
C49 C54 1.396(12) . ?
C49 P3A 1.830(9) . ?
C49 P3B 1.831(12) . ?
C50 C51 1.402(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.342(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.406(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
P3A C55A 1.829(7) . ?
C55A C56A 1.3900 . ?
C55A C60A 1.3900 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9500 . ?
C60A H60A 0.9500 . ?
P3B C55B 1.829(10) . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B H60B 0.9500 . ?
C61 C62 1.380(11) . ?
C61 C66 1.417(12) . ?
C62 C63 1.372(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(13) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.363(11) . ?
C67 C72 1.401(11) . ?
C68 C69 1.388(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.336(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.399(13) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C75 C76 1.407(11) . ?
C75 C78 1.480(12) . ?
C76 C77 1.366(12) . ?
C76 C79 1.504(12) . ?
C77 C80 1.488(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.375(12) . ?
C81 C84 1.473(12) . ?
C82 C83 1.394(12) . ?
C82 C85 1.495(12) . ?
C83 C86 1.476(13) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.384(12) . ?
C87 C90 1.468(13) . ?
C88 C89 1.391(13) . ?
C88 C91 1.484(12) . ?
C89 C92 1.521(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
W3 C119 1.974(11) . ?
W3 C94 2.035(9) . ?
W3 C93 2.074(8) . ?
W3 O10 2.128(6) . ?
W3 N17 2.160(7) . ?
W3 N15 2.232(6) . ?
W3 N13 2.238(7) . ?
P5 O27 1.40(3) . ?
P5 C93 1.786(9) . ?
P5 C101 1.829(9) . ?
P5 C95 1.852(11) . ?
O9 C119 1.149(11) . ?
O10 S3 1.480(6) . ?
O11 S3 1.419(7) . ?
O12 S3 1.426(7) . ?
S3 C120 1.813(11) . ?
F7 C120 1.335(12) . ?
F8 C120 1.328(13) . ?
F9 C120 1.329(12) . ?
N13 C121 1.337(10) . ?
N13 N14 1.369(9) . ?
N14 C123 1.342(10) . ?
N14 B3 1.527(10) . ?
N15 C127 1.352(11) . ?
N15 N16 1.367(9) . ?
N16 C129 1.357(10) . ?
N16 B3 1.555(12) . ?
N17 C133 1.347(10) . ?
N17 N18 1.380(9) . ?
N18 C135 1.359(11) . ?
N18 B3 1.515(12) . ?
B3 H3 1.0000 . ?
C93 C94 1.361(12) . ?
C94 P6A 1.782(10) . ?
C94 P6B 1.803(16) . ?
C95 C100 1.351(14) . ?
C95 C96 1.400(13) . ?
C96 C97 1.450(16) . ?
C96 H96 0.9500 . ?
C97 C98 1.348(16) . ?
C97 H97 0.9500 . ?
C98 C99 1.376(16) . ?
C98 H98 0.9500 . ?
C99 C100 1.398(15) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C106 1.381(12) . ?
C101 C102 1.387(12) . ?
C102 C103 1.389(12) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.394(15) . ?
C104 H104 0.9500 . ?
C105 C106 1.378(13) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.371(13) . ?
C107 C112 1.420(14) . ?
C107 P6A 1.818(10) . ?
C107 P6B 1.818(15) . ?
C108 C109 1.447(15) . ?
C108 H108 0.9500 . ?
C109 C110 1.359(17) . ?
C109 H109 0.9500 . ?
C110 C111 1.349(18) . ?
C110 H110 0.9500 . ?
C111 C112 1.389(16) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
P6A C113 1.796(12) . ?
C113 C114 1.374(11) . ?
C113 C118 1.383(11) . ?
C114 C115 1.365(12) . ?
C114 H114 0.9500 . ?
C115 C116 1.376(12) . ?
C115 H115 0.9500 . ?
C116 C117 1.373(12) . ?
C116 H116 0.9500 . ?
C117 C118 1.394(11) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
P6B C13B 1.800(15) . ?
C13B C14B 1.3900 . ?
C13B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C121 C122 1.413(12) . ?
C121 C124 1.490(11) . ?
C122 C123 1.370(11) . ?
C122 C125 1.521(11) . ?
C123 C126 1.493(11) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C127 C128 1.402(12) . ?
C127 C130 1.468(13) . ?
C128 C129 1.367(12) . ?
C128 C131 1.519(12) . ?
C129 C132 1.474(12) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C134 1.377(12) . ?
C133 C136 1.473(12) . ?
C134 C135 1.398(13) . ?
C134 C137 1.505(13) . ?
C135 C138 1.497(12) . ?
C136 H13J 0.9800 . ?
C136 H13K 0.9800 . ?
C136 H13L 0.9800 . ?
C137 H13M 0.9800 . ?
C137 H13N 0.9800 . ?
C137 H13O 0.9800 . ?
C138 H13P 0.9800 . ?
C138 H13Q 0.9800 . ?
C138 H13R 0.9800 . ?
W4 C165 1.960(9) . ?
W4 C140 2.028(8) . ?
W4 C139 2.047(8) . ?
W4 O14 2.135(5) . ?
W4 N21 2.146(6) . ?
W4 N23 2.224(6) . ?
W4 N19 2.226(7) . ?
P7 C21B 1.759(11) . ?
P7 C139 1.817(9) . ?
P7 C147 1.834(8) . ?
P7 C141 1.98(2) . ?
P8 O28 1.33(4) . ?
P8 C140 1.792(9) . ?
P8 C153 1.824(9) . ?
P8 C159 1.827(9) . ?
O13 C165 1.149(10) . ?
O14 S4 1.478(6) . ?
O15 S4 1.431(7) . ?
O16 S4 1.434(7) . ?
S4 C166 1.813(12) . ?
F10 C166 1.339(12) . ?
F11 C166 1.315(13) . ?
F12 C166 1.324(11) . ?
N19 C167 1.351(10) . ?
N19 N20 1.368(8) . ?
N20 C169 1.350(10) . ?
N20 B4 1.521(11) . ?
N21 C173 1.366(10) . ?
N21 N22 1.389(9) . ?
N22 C175 1.366(10) . ?
N22 B4 1.530(12) . ?
N23 C179 1.364(11) . ?
N23 N24 1.385(9) . ?
N24 C181 1.337(11) . ?
N24 B4 1.535(13) . ?
B4 H4A 1.0000 . ?
C139 C140 1.327(12) . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22P 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23D 0.9500 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B H26P 0.9500 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C142 H142 0.9500 . ?
C143 C144 1.3900 . ?
C143 H143 0.9500 . ?
C144 C145 1.3900 . ?
C144 H144 0.9500 . ?
C145 C146 1.3900 . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C152 1.383(11) . ?
C147 C148 1.397(11) . ?
C148 C149 1.375(11) . ?
C148 H148 0.9500 . ?
C149 C150 1.375(13) . ?
C149 H149 0.9500 . ?
C150 C151 1.357(12) . ?
C150 H150 0.9500 . ?
C151 C152 1.388(11) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C153 C154 1.384(11) . ?
C153 C158 1.397(13) . ?
C154 C155 1.402(14) . ?
C154 H154 0.9500 . ?
C155 C156 1.358(16) . ?
C155 H155 0.9500 . ?
C156 C157 1.370(15) . ?
C156 H156 0.9500 . ?
C157 C158 1.346(14) . ?
C157 H157 0.9500 . ?
C158 H158 0.9500 . ?
C159 C160 1.363(11) . ?
C159 C164 1.387(12) . ?
C160 C161 1.380(12) . ?
C160 H160 0.9500 . ?
C161 C162 1.389(14) . ?
C161 H161 0.9500 . ?
C162 C163 1.371(13) . ?
C162 H162 0.9500 . ?
C163 C164 1.401(13) . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
C167 C168 1.402(12) . ?
C167 C170 1.478(10) . ?
C168 C169 1.401(11) . ?
C168 C171 1.492(12) . ?
C169 C172 1.478(11) . ?
C170 H17S 0.9800 . ?
C170 H17T 0.9800 . ?
C170 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
C172 H17H 0.9800 . ?
C172 H17I 0.9800 . ?
C173 C174 1.402(12) . ?
C173 C176 1.486(12) . ?
C174 C175 1.360(12) . ?
C174 C177 1.521(12) . ?
C175 C178 1.519(12) . ?
C176 H17J 0.9800 . ?
C176 H17K 0.9800 . ?
C176 H17L 0.9800 . ?
C177 H17M 0.9800 . ?
C177 H17N 0.9800 . ?
C177 H17O 0.9800 . ?
C178 H17P 0.9800 . ?
C178 H17Q 0.9800 . ?
C178 H17R 0.9800 . ?
C179 C180 1.402(11) . ?
C179 C182 1.500(12) . ?
C180 C181 1.394(13) . ?
C180 C183 1.461(12) . ?
C181 C184 1.488(12) . ?
C182 H18J 0.9800 . ?
C182 H18K 0.9800 . ?
C182 H18C 0.9800 . ?
C183 H18D 0.9800 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C184 H18G 0.9800 . ?
C184 H18H 0.9800 . ?
C184 H18I 0.9800 . ?
W5 C211 1.967(10) . ?
W5 C186 2.009(8) . ?
W5 C185 2.066(8) . ?
W5 O18 2.123(5) . ?
W5 N27 2.154(7) . ?
W5 N25 2.222(7) . ?
W5 N29 2.235(6) . ?
P9 C185 1.801(9) . ?
P9 C193 1.825(9) . ?
P9 C187 1.841(9) . ?
P10 C186 1.793(8) . ?
P10 C199 1.821(9) . ?
P10 C205 1.885(10) . ?
O17 C211 1.153(10) . ?
O18 S5 1.483(5) . ?
O19 S5 1.426(6) . ?
O20 S5 1.422(6) . ?
S5 C212 1.803(10) . ?
F13 C212 1.302(12) . ?
F14 C212 1.338(10) . ?
F15 C212 1.341(12) . ?
N25 C213 1.346(10) . ?
N25 N26 1.380(8) . ?
N26 C215 1.348(11) . ?
N26 B5 1.542(11) . ?
N27 C219 1.342(11) . ?
N27 N28 1.381(9) . ?
N28 C221 1.357(10) . ?
N28 B5 1.524(13) . ?
N29 C225 1.352(10) . ?
N29 N30 1.378(8) . ?
N30 C227 1.363(10) . ?
N30 B5 1.510(11) . ?
B5 H5A 1.0000 . ?
C185 C186 1.318(11) . ?
C187 C188 1.376(12) . ?
C187 C192 1.381(12) . ?
C188 C189 1.372(12) . ?
C188 H188 0.9500 . ?
C189 C190 1.382(14) . ?
C189 H189 0.9500 . ?
C190 C191 1.376(15) . ?
C190 H190 0.9500 . ?
C191 C192 1.378(14) . ?
C191 H191 0.9500 . ?
C192 H192 0.9500 . ?
C193 C198 1.398(12) . ?
C193 C194 1.398(12) . ?
C194 C195 1.361(13) . ?
C194 H194 0.9500 . ?
C195 C196 1.370(14) . ?
C195 H195 0.9500 . ?
C196 C197 1.353(13) . ?
C196 H196 0.9500 . ?
C197 C198 1.382(11) . ?
C197 H197 0.9500 . ?
C198 H198 0.9500 . ?
C199 C200 1.379(12) . ?
C199 C204 1.392(12) . ?
C200 C201 1.374(13) . ?
C200 H200 0.9500 . ?
C201 C202 1.364(13) . ?
C201 H201 0.9500 . ?
C202 C203 1.354(13) . ?
C202 H202 0.9500 . ?
C203 C204 1.394(13) . ?
C203 H203 0.9500 . ?
C204 H204 0.9500 . ?
C205 C210 1.354(13) . ?
C205 C206 1.386(14) . ?
C206 C207 1.402(12) . ?
C206 H206 0.9500 . ?
C207 C208 1.382(14) . ?
C207 H207 0.9500 . ?
C208 C209 1.384(15) . ?
C208 H208 0.9500 . ?
C209 C210 1.439(13) . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C213 C214 1.386(12) . ?
C213 C216 1.479(12) . ?
C214 C215 1.389(11) . ?
C214 C217 1.484(12) . ?
C215 C218 1.487(12) . ?
C216 H21A 0.9800 . ?
C216 H21B 0.9800 . ?
C216 H21C 0.9800 . ?
C217 H21D 0.9800 . ?
C217 H21E 0.9800 . ?
C217 H21F 0.9800 . ?
C218 H21G 0.9800 . ?
C218 H21H 0.9800 . ?
C218 H21I 0.9800 . ?
C219 C220 1.393(12) . ?
C219 C222 1.519(13) . ?
C220 C221 1.388(14) . ?
C220 C223 1.490(13) . ?
C221 C224 1.498(13) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C224 H22G 0.9800 . ?
C224 H22H 0.9800 . ?
C224 H22I 0.9800 . ?
C225 C226 1.381(11) . ?
C225 C228 1.501(11) . ?
C226 C227 1.370(11) . ?
C226 C229 1.491(12) . ?
C227 C230 1.478(11) . ?
C228 H22J 0.9800 . ?
C228 H22K 0.9800 . ?
C228 H22L 0.9800 . ?
C229 H22M 0.9800 . ?
C229 H22N 0.9800 . ?
C229 H22O 0.9800 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
W6 C257 1.976(9) . ?
W6 C231 2.018(8) . ?
W6 C232 2.050(8) . ?
W6 O22 2.136(6) . ?
W6 N31 2.157(6) . ?
W6 N35 2.228(7) . ?
W6 N33 2.246(7) . ?
P11 O29 1.42(2) . ?
P11 C231 1.799(9) . ?
P11 C239 1.819(9) . ?
P11 C233 1.828(10) . ?
P12 C232 1.806(8) . ?
P12 C245 1.837(12) . ?
P12 C251 1.840(9) . ?
P12 C45B 1.875(14) . ?
O21 C257 1.148(10) . ?
O22 S6 1.469(6) . ?
O23 S6 1.435(7) . ?
O24 S6 1.428(6) . ?
S6 C258 1.840(12) . ?
F16 C258 1.309(11) . ?
F17 C258 1.302(13) . ?
F18 C258 1.324(13) . ?
N31 C259 1.341(10) . ?
N31 N32 1.378(9) . ?
N32 C261 1.348(10) . ?
N32 B6 1.536(12) . ?
N33 C265 1.344(11) . ?
N33 N34 1.375(9) . ?
N34 C267 1.351(10) . ?
N34 B6 1.543(12) . ?
N35 C271 1.354(9) . ?
N35 N36 1.387(9) . ?
N36 C273 1.352(10) . ?
N36 B6 1.518(10) . ?
B6 H6A 1.0000 . ?
C231 C232 1.337(11) . ?
C233 C234 1.365(12) . ?
C233 C238 1.407(13) . ?
C234 C235 1.385(14) . ?
C234 H234 0.9500 . ?
C235 C236 1.382(15) . ?
C235 H235 0.9500 . ?
C236 C237 1.358(16) . ?
C236 H236 0.9500 . ?
C237 C238 1.342(15) . ?
C237 H237 0.9500 . ?
C238 H238 0.9500 . ?
C239 C240 1.380(12) . ?
C239 C244 1.382(11) . ?
C240 C241 1.400(13) . ?
C240 H240 0.9500 . ?
C241 C242 1.373(14) . ?
C241 H241 0.9500 . ?
C242 C243 1.335(14) . ?
C242 H242 0.9500 . ?
C243 C244 1.362(14) . ?
C243 H243 0.9500 . ?
C244 H244 0.9500 . ?
C245 C246 1.3900 . ?
C245 C250 1.3900 . ?
C246 C247 1.3900 . ?
C246 H246 0.9500 . ?
C247 C248 1.3900 . ?
C247 H247 0.9500 . ?
C248 C249 1.3900 . ?
C248 H248 0.9500 . ?
C249 C250 1.3900 . ?
C249 H249 0.9500 . ?
C250 H250 0.9500 . ?
C45B C46B 1.3900 . ?
C45B C50B 1.3900 . ?
C46B C47B 1.3900 . ?
C46B H46D 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.3900 . ?
C48B H48B 0.9500 . ?
C49B C50B 1.3900 . ?
C49B H49B 0.9500 . ?
C50B H50B 0.9500 . ?
C251 C252 1.373(13) . ?
C251 C256 1.383(11) . ?
C252 C253 1.358(14) . ?
C252 H252 0.9500 . ?
C253 C254 1.366(14) . ?
C253 H253 0.9500 . ?
C254 C255 1.410(15) . ?
C254 H254 0.9500 . ?
C255 C256 1.378(14) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C259 C260 1.379(11) . ?
C259 C262 1.506(11) . ?
C260 C261 1.386(12) . ?
C260 C263 1.531(12) . ?
C261 C264 1.491(11) . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C264 H26G 0.9800 . ?
C264 H26H 0.9800 . ?
C264 H26I 0.9800 . ?
C265 C266 1.401(11) . ?
C265 C268 1.485(12) . ?
C266 C267 1.352(12) . ?
C266 C269 1.488(12) . ?
C267 C270 1.511(12) . ?
C268 H26J 0.9800 . ?
C268 H26K 0.9800 . ?
C268 H26L 0.9800 . ?
C269 H26M 0.9800 . ?
C269 H26N 0.9800 . ?
C269 H26O 0.9800 . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C271 C272 1.409(12) . ?
C271 C274 1.488(11) . ?
C272 C273 1.388(10) . ?
C272 C275 1.487(12) . ?
C273 C276 1.469(12) . ?
C274 H27D 0.9800 . ?
C274 H27E 0.9800 . ?
C274 H27F 0.9800 . ?
C275 H27G 0.9800 . ?
C275 H27H 0.9800 . ?
C275 H27I 0.9800 . ?
C276 H27J 0.9800 . ?
C276 H27K 0.9800 . ?
C276 H27L 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O2 S1 O4 58.9(6) . . . . ?
W1 O2 S1 O3 -79.3(5) . . . . ?
W1 O2 S1 C28 171.3(5) . . . . ?
C29 N1 N2 C31 0.7(9) . . . . ?
W1 N1 N2 C31 -178.0(5) . . . . ?
C29 N1 N2 B1 -179.4(8) . . . . ?
W1 N1 N2 B1 1.9(9) . . . . ?
C35 N3 N4 C37 1.4(9) . . . . ?
W1 N3 N4 C37 -173.4(5) . . . . ?
C35 N3 N4 B1 -166.5(7) . . . . ?
W1 N3 N4 B1 18.7(9) . . . . ?
C41 N5 N6 C43 -0.3(9) . . . . ?
W1 N5 N6 C43 178.5(6) . . . . ?
C41 N5 N6 B1 174.3(7) . . . . ?
W1 N5 N6 B1 -6.9(9) . . . . ?
C31 N2 B1 N6 -120.8(9) . . . . ?
N1 N2 B1 N6 59.3(10) . . . . ?
C31 N2 B1 N4 121.3(9) . . . . ?
N1 N2 B1 N4 -58.6(9) . . . . ?
N5 N6 B1 N2 -56.2(10) . . . . ?
C43 N6 B1 N2 117.1(9) . . . . ?
N5 N6 B1 N4 60.3(9) . . . . ?
C43 N6 B1 N4 -126.4(9) . . . . ?
C37 N4 B1 N2 -117.8(9) . . . . ?
N3 N4 B1 N2 47.6(9) . . . . ?
C37 N4 B1 N6 125.4(8) . . . . ?
N3 N4 B1 N6 -69.3(9) . . . . ?
C3 P1 C1 C2 -52.0(9) . . . . ?
C9 P1 C1 C2 -158.6(8) . . . . ?
C3 P1 C1 W1 154.4(10) . . . . ?
C9 P1 C1 W1 47.8(12) . . . . ?
P1 C1 C2 P2 15.4(14) . . . . ?
W1 C1 C2 P2 -176.3(8) . . . . ?
P1 C1 C2 W1 -168.3(8) . . . . ?
O31 P2 C2 C1 77(2) . . . . ?
C5B P2 C2 C1 -47.3(13) . . . . ?
C21 P2 C2 C1 -157.4(8) . . . . ?
C15A P2 C2 C1 -51.8(11) . . . . ?
O31 P2 C2 W1 -96(2) . . . . ?
C5B P2 C2 W1 140.6(13) . . . . ?
C21 P2 C2 W1 30.4(11) . . . . ?
C15A P2 C2 W1 136.1(11) . . . . ?
C1 P1 C3 C8 -24.0(9) . . . . ?
C9 P1 C3 C8 86.5(8) . . . . ?
C1 P1 C3 C4 154.9(6) . . . . ?
C9 P1 C3 C4 -94.6(7) . . . . ?
C8 C3 C4 C5 -2.1(13) . . . . ?
P1 C3 C4 C5 178.9(7) . . . . ?
C3 C4 C5 C6 2.2(13) . . . . ?
C4 C5 C6 C7 -2.0(14) . . . . ?
C5 C6 C7 C8 1.8(14) . . . . ?
C4 C3 C8 C7 1.9(13) . . . . ?
P1 C3 C8 C7 -179.3(7) . . . . ?
C6 C7 C8 C3 -1.8(14) . . . . ?
C1 P1 C9 C14 -116.0(6) . . . . ?
C3 P1 C9 C14 134.5(6) . . . . ?
C1 P1 C9 C10 65.9(7) . . . . ?
C3 P1 C9 C10 -43.6(7) . . . . ?
C14 C9 C10 C11 1.5(12) . . . . ?
P1 C9 C10 C11 179.5(7) . . . . ?
C9 C10 C11 C12 -1.4(14) . . . . ?
C10 C11 C12 C13 0.0(14) . . . . ?
C11 C12 C13 C14 1.4(14) . . . . ?
C10 C9 C14 C13 -0.1(12) . . . . ?
P1 C9 C14 C13 -178.2(6) . . . . ?
C12 C13 C14 C9 -1.3(12) . . . . ?
O31 P2 C15A C16A 165(2) . . . . ?
C2 P2 C15A C16A -63.0(9) . . . . ?
C21 P2 C15A C16A 45.4(9) . . . . ?
O31 P2 C15A C20A -15(2) . . . . ?
C2 P2 C15A C20A 117.3(8) . . . . ?
C21 P2 C15A C20A -134.3(8) . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
P2 C15A C16A C17A -179.7(12) . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C15A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
P2 C15A C20A C19A 179.7(11) . . . . ?
O31 P2 C5B C6B -4(2) . . . . ?
C2 P2 C5B C6B 126.7(12) . . . . ?
C21 P2 C5B C6B -122.9(11) . . . . ?
O31 P2 C5B C10B 176(2) . . . . ?
C2 P2 C5B C10B -53.1(17) . . . . ?
C21 P2 C5B C10B 57.2(17) . . . . ?
C10B C5B C6B C7B 0.0 . . . . ?
P2 C5B C6B C7B -179.8(18) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
C8B C9B C10B C5B 0.0 . . . . ?
C6B C5B C10B C9B 0.0 . . . . ?
P2 C5B C10B C9B 180(2) . . . . ?
O31 P2 C21 C26 -13(2) . . . . ?
C2 P2 C21 C26 -145.6(7) . . . . ?
C5B P2 C21 C26 104.9(12) . . . . ?
C15A P2 C21 C26 109.2(9) . . . . ?
O31 P2 C21 C22 170(2) . . . . ?
C2 P2 C21 C22 37.2(8) . . . . ?
C5B P2 C21 C22 -72.2(13) . . . . ?
C15A P2 C21 C22 -68.0(10) . . . . ?
C26 C21 C22 C23 -0.3(13) . . . . ?
P2 C21 C22 C23 176.9(7) . . . . ?
C21 C22 C23 C24 1.5(14) . . . . ?
C22 C23 C24 C25 -1.4(14) . . . . ?
C23 C24 C25 C26 0.0(14) . . . . ?
C24 C25 C26 C21 1.3(14) . . . . ?
C22 C21 C26 C25 -1.1(13) . . . . ?
P2 C21 C26 C25 -178.5(7) . . . . ?
O4 S1 C28 F3 -179.4(7) . . . . ?
O3 S1 C28 F3 -55.1(8) . . . . ?
O2 S1 C28 F3 61.4(8) . . . . ?
O4 S1 C28 F1 -58.3(10) . . . . ?
O3 S1 C28 F1 66.1(10) . . . . ?
O2 S1 C28 F1 -177.4(8) . . . . ?
O4 S1 C28 F2 58.6(9) . . . . ?
O3 S1 C28 F2 -177.0(8) . . . . ?
O2 S1 C28 F2 -60.5(9) . . . . ?
N2 N1 C29 C30 -1.1(10) . . . . ?
W1 N1 C29 C30 177.2(6) . . . . ?
N2 N1 C29 C32 -179.1(9) . . . . ?
W1 N1 C29 C32 -0.7(14) . . . . ?
N1 C29 C30 C31 1.1(11) . . . . ?
C32 C29 C30 C31 179.0(9) . . . . ?
N1 C29 C30 C33 -178.3(10) . . . . ?
C32 C29 C30 C33 -0.4(16) . . . . ?
C29 C30 C31 N2 -0.6(11) . . . . ?
C33 C30 C31 N2 178.8(10) . . . . ?
C29 C30 C31 C34 179.5(9) . . . . ?
C33 C30 C31 C34 -1.1(17) . . . . ?
N1 N2 C31 C30 0.0(10) . . . . ?
B1 N2 C31 C30 -179.9(8) . . . . ?
N1 N2 C31 C34 179.8(8) . . . . ?
B1 N2 C31 C34 -0.1(14) . . . . ?
N4 N3 C35 C36 -1.1(9) . . . . ?
W1 N3 C35 C36 172.5(6) . . . . ?
N4 N3 C35 C38 179.2(8) . . . . ?
W1 N3 C35 C38 -7.2(13) . . . . ?
N3 C35 C36 C37 0.4(10) . . . . ?
C38 C35 C36 C37 -179.8(8) . . . . ?
N3 C35 C36 C39 177.9(9) . . . . ?
C38 C35 C36 C39 -2.3(15) . . . . ?
N3 N4 C37 C36 -1.1(9) . . . . ?
B1 N4 C37 C36 165.7(8) . . . . ?
N3 N4 C37 C40 -179.4(7) . . . . ?
B1 N4 C37 C40 -12.6(13) . . . . ?
C35 C36 C37 N4 0.4(9) . . . . ?
C39 C36 C37 N4 -177.1(9) . . . . ?
C35 C36 C37 C40 178.5(9) . . . . ?
C39 C36 C37 C40 1.0(16) . . . . ?
N6 N5 C41 C42 1.4(9) . . . . ?
W1 N5 C41 C42 -177.2(6) . . . . ?
N6 N5 C41 C44 179.9(8) . . . . ?
W1 N5 C41 C44 1.3(13) . . . . ?
N5 C41 C42 C43 -1.9(10) . . . . ?
C44 C41 C42 C43 179.6(9) . . . . ?
N5 C41 C42 C45 179.6(8) . . . . ?
C44 C41 C42 C45 1.0(15) . . . . ?
C41 C42 C43 N6 1.7(10) . . . . ?
C45 C42 C43 N6 -179.8(9) . . . . ?
C41 C42 C43 C46 179.7(9) . . . . ?
C45 C42 C43 C46 -1.8(16) . . . . ?
N5 N6 C43 C42 -0.9(10) . . . . ?
B1 N6 C43 C42 -174.8(8) . . . . ?
N5 N6 C43 C46 -179.1(8) . . . . ?
B1 N6 C43 C46 7.0(14) . . . . ?
W2 O6 S2 O8 60.0(6) . . . . ?
W2 O6 S2 O7 -78.8(6) . . . . ?
W2 O6 S2 C74A 171.6(7) . . . . ?
W2 O6 S2 C74B 169.2(11) . . . . ?
O8 S2 C74A F4A 47.9(14) . . . . ?
O7 S2 C74A F4A 172.7(12) . . . . ?
O6 S2 C74A F4A -71.3(14) . . . . ?
O8 S2 C74A F5A 173.9(11) . . . . ?
O7 S2 C74A F5A -61.2(13) . . . . ?
O6 S2 C74A F5A 54.7(13) . . . . ?
O8 S2 C74A F6A -69.0(11) . . . . ?
O7 S2 C74A F6A 55.8(12) . . . . ?
O6 S2 C74A F6A 171.8(10) . . . . ?
O8 S2 C74B F4B 46(3) . . . . ?
O7 S2 C74B F4B 180(2) . . . . ?
O6 S2 C74B F4B -68(2) . . . . ?
O8 S2 C74B F5B 172(2) . . . . ?
O7 S2 C74B F5B -55(3) . . . . ?
O6 S2 C74B F5B 57(2) . . . . ?
O8 S2 C74B F6B -73(2) . . . . ?
O7 S2 C74B F6B 61(2) . . . . ?
O6 S2 C74B F6B 173(2) . . . . ?
C75 N7 N8 C77 -0.3(8) . . . . ?
W2 N7 N8 C77 -179.9(5) . . . . ?
C75 N7 N8 B2 -163.4(7) . . . . ?
W2 N7 N8 B2 17.0(9) . . . . ?
C81 N9 N10 C83 0.6(9) . . . . ?
W2 N9 N10 C83 179.7(5) . . . . ?
C81 N9 N10 B2 170.7(7) . . . . ?
W2 N9 N10 B2 -10.2(9) . . . . ?
C87 N11 N12 C89 -1.1(9) . . . . ?
W2 N11 N12 C89 -177.4(5) . . . . ?
C87 N11 N12 B2 176.1(7) . . . . ?
W2 N11 N12 B2 -0.3(9) . . . . ?
C77 N8 B2 N12 -110.9(9) . . . . ?
N7 N8 B2 N12 48.9(9) . . . . ?
C77 N8 B2 N10 131.6(8) . . . . ?
N7 N8 B2 N10 -68.6(9) . . . . ?
C89 N12 B2 N8 118.4(9) . . . . ?
N11 N12 B2 N8 -58.1(10) . . . . ?
C89 N12 B2 N10 -121.6(9) . . . . ?
N11 N12 B2 N10 61.9(9) . . . . ?
C83 N10 B2 N8 -128.7(9) . . . . ?
N9 N10 B2 N8 63.3(10) . . . . ?
C83 N10 B2 N12 112.8(10) . . . . ?
N9 N10 B2 N12 -55.2(9) . . . . ?
P3B C47 C48 P4 9.8(18) . . . . ?
P3A C47 C48 P4 18.5(15) . . . . ?
W2 C47 C48 P4 -176.1(9) . . . . ?
P3B C47 C48 W2 -174.1(12) . . . . ?
P3A C47 C48 W2 -165.4(9) . . . . ?
O30 P4 C48 C47 82.9(17) . . . . ?
C61 P4 C48 C47 -153.6(9) . . . . ?
C67 P4 C48 C47 -48.7(10) . . . . ?
O30 P4 C48 W2 -89.4(17) . . . . ?
C61 P4 C48 W2 34.1(10) . . . . ?
C67 P4 C48 W2 139.0(9) . . . . ?
C54 C49 C50 C51 0.9(13) . . . . ?
P3A C49 C50 C51 -179.4(8) . . . . ?
P3B C49 C50 C51 175.1(9) . . . . ?
C49 C50 C51 C52 -0.4(15) . . . . ?
C50 C51 C52 C53 -0.1(16) . . . . ?
C51 C52 C53 C54 0.3(15) . . . . ?
C52 C53 C54 C49 0.2(14) . . . . ?
C50 C49 C54 C53 -0.8(13) . . . . ?
P3A C49 C54 C53 179.6(7) . . . . ?
P3B C49 C54 C53 -174.8(9) . . . . ?
C48 C47 P3A C55A -154.0(9) . . . . ?
W2 C47 P3A C55A 58.5(14) . . . . ?
C48 C47 P3A C49 -46.7(11) . . . . ?
W2 C47 P3A C49 165.7(11) . . . . ?
C50 C49 P3A C47 148.9(7) . . . . ?
C54 C49 P3A C47 -31.4(10) . . . . ?
C50 C49 P3A C55A -99.1(8) . . . . ?
C54 C49 P3A C55A 80.6(10) . . . . ?
C47 P3A C55A C56A -121.4(6) . . . . ?
C49 P3A C55A C56A 130.7(7) . . . . ?
C47 P3A C55A C60A 61.9(7) . . . . ?
C49 P3A C55A C60A -46.0(9) . . . . ?
C60A C55A C56A C57A 0.0 . . . . ?
P3A C55A C56A C57A -176.8(8) . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C55A 0.0 . . . . ?
C56A C55A C60A C59A 0.0 . . . . ?
P3A C55A C60A C59A 176.5(9) . . . . ?
C48 C47 P3B C55B -145.6(12) . . . . ?
W2 C47 P3B C55B 46(2) . . . . ?
C48 C47 P3B C49 -31.1(17) . . . . ?
W2 C47 P3B C49 160.8(10) . . . . ?
C50 C49 P3B C47 141.9(10) . . . . ?
C54 C49 P3B C47 -43.9(12) . . . . ?
C50 C49 P3B C55B -101.3(13) . . . . ?
C54 C49 P3B C55B 72.8(16) . . . . ?
C47 P3B C55B C56B 61.8(14) . . . . ?
C49 P3B C55B C56B -51.6(19) . . . . ?
C47 P3B C55B C60B -123.9(12) . . . . ?
C49 P3B C55B C60B 122.7(13) . . . . ?
C60B C55B C56B C57B 0.0 . . . . ?
P3B C55B C56B C57B 174.1(18) . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C55B 0.0 . . . . ?
C56B C55B C60B C59B 0.0 . . . . ?
P3B C55B C60B C59B -174.5(17) . . . . ?
O30 P4 C61 C62 173.5(14) . . . . ?
C48 P4 C61 C62 43.3(8) . . . . ?
C67 P4 C61 C62 -62.5(8) . . . . ?
O30 P4 C61 C66 -9.0(15) . . . . ?
C48 P4 C61 C66 -139.2(7) . . . . ?
C67 P4 C61 C66 115.0(7) . . . . ?
C66 C61 C62 C63 -1.2(13) . . . . ?
P4 C61 C62 C63 176.2(7) . . . . ?
C61 C62 C63 C64 0.9(13) . . . . ?
C62 C63 C64 C65 -0.2(14) . . . . ?
C63 C64 C65 C66 -0.1(14) . . . . ?
C64 C65 C66 C61 -0.3(14) . . . . ?
C62 C61 C66 C65 0.9(13) . . . . ?
P4 C61 C66 C65 -176.8(7) . . . . ?
O30 P4 C67 C68 -165.4(15) . . . . ?
C48 P4 C67 C68 -31.8(9) . . . . ?
C61 P4 C67 C68 75.6(8) . . . . ?
O30 P4 C67 C72 16.4(16) . . . . ?
C48 P4 C67 C72 150.0(7) . . . . ?
C61 P4 C67 C72 -102.6(7) . . . . ?
C72 C67 C68 C69 0.4(14) . . . . ?
P4 C67 C68 C69 -177.8(7) . . . . ?
C67 C68 C69 C70 0.1(15) . . . . ?
C68 C69 C70 C71 0.6(15) . . . . ?
C69 C70 C71 C72 -1.9(15) . . . . ?
C70 C71 C72 C67 2.4(15) . . . . ?
C68 C67 C72 C71 -1.6(13) . . . . ?
P4 C67 C72 C71 176.7(7) . . . . ?
N8 N7 C75 C76 -1.0(8) . . . . ?
W2 N7 C75 C76 178.4(5) . . . . ?
N8 N7 C75 C78 178.3(7) . . . . ?
W2 N7 C75 C78 -2.2(12) . . . . ?
N7 C75 C76 C77 2.0(9) . . . . ?
C78 C75 C76 C77 -177.3(8) . . . . ?
N7 C75 C76 C79 177.9(8) . . . . ?
C78 C75 C76 C79 -1.4(14) . . . . ?
N7 N8 C77 C76 1.6(9) . . . . ?
B2 N8 C77 C76 163.1(8) . . . . ?
N7 N8 C77 C80 -176.9(7) . . . . ?
B2 N8 C77 C80 -15.5(13) . . . . ?
C75 C76 C77 N8 -2.2(9) . . . . ?
C79 C76 C77 N8 -178.0(8) . . . . ?
C75 C76 C77 C80 176.3(8) . . . . ?
C79 C76 C77 C80 0.5(15) . . . . ?
N10 N9 C81 C82 0.2(9) . . . . ?
W2 N9 C81 C82 -178.8(6) . . . . ?
N10 N9 C81 C84 177.5(8) . . . . ?
W2 N9 C81 C84 -1.5(13) . . . . ?
N9 C81 C82 C83 -0.8(10) . . . . ?
C84 C81 C82 C83 -178.1(9) . . . . ?
N9 C81 C82 C85 179.3(8) . . . . ?
C84 C81 C82 C85 2.1(15) . . . . ?
N9 N10 C83 C82 -1.1(10) . . . . ?
B2 N10 C83 C82 -169.8(8) . . . . ?
N9 N10 C83 C86 -180.0(8) . . . . ?
B2 N10 C83 C86 11.3(14) . . . . ?
C81 C82 C83 N10 1.1(10) . . . . ?
C85 C82 C83 N10 -179.0(9) . . . . ?
C81 C82 C83 C86 179.9(9) . . . . ?
C85 C82 C83 C86 -0.2(16) . . . . ?
N12 N11 C87 C88 0.4(9) . . . . ?
W2 N11 C87 C88 175.8(6) . . . . ?
N12 N11 C87 C90 178.5(8) . . . . ?
W2 N11 C87 C90 -6.1(13) . . . . ?
N11 C87 C88 C89 0.4(10) . . . . ?
C90 C87 C88 C89 -177.6(8) . . . . ?
N11 C87 C88 C91 -179.6(9) . . . . ?
C90 C87 C88 C91 2.4(15) . . . . ?
N11 N12 C89 C88 1.4(10) . . . . ?
B2 N12 C89 C88 -175.5(8) . . . . ?
N11 N12 C89 C92 -178.7(8) . . . . ?
B2 N12 C89 C92 4.4(14) . . . . ?
C87 C88 C89 N12 -1.1(10) . . . . ?
C91 C88 C89 N12 178.9(9) . . . . ?
C87 C88 C89 C92 179.0(9) . . . . ?
C91 C88 C89 C92 -1.0(16) . . . . ?
W3 O10 S3 O11 -50.4(7) . . . . ?
W3 O10 S3 O12 88.2(6) . . . . ?
W3 O10 S3 C120 -161.6(6) . . . . ?
C121 N13 N14 C123 0.1(9) . . . . ?
W3 N13 N14 C123 180.0(5) . . . . ?
C121 N13 N14 B3 -172.3(7) . . . . ?
W3 N13 N14 B3 7.6(9) . . . . ?
C127 N15 N16 C129 0.7(9) . . . . ?
W3 N15 N16 C129 175.3(5) . . . . ?
C127 N15 N16 B3 -174.9(7) . . . . ?
W3 N15 N16 B3 -0.2(9) . . . . ?
C133 N17 N18 C135 1.9(9) . . . . ?
W3 N17 N18 C135 177.5(5) . . . . ?
C133 N17 N18 B3 165.7(7) . . . . ?
W3 N17 N18 B3 -18.7(9) . . . . ?
C135 N18 B3 N14 -130.1(9) . . . . ?
N17 N18 B3 N14 69.3(10) . . . . ?
C135 N18 B3 N16 112.4(9) . . . . ?
N17 N18 B3 N16 -48.2(9) . . . . ?
C123 N14 B3 N18 128.3(9) . . . . ?
N13 N14 B3 N18 -60.8(10) . . . . ?
C123 N14 B3 N16 -114.3(9) . . . . ?
N13 N14 B3 N16 56.5(9) . . . . ?
C129 N16 B3 N18 -115.9(9) . . . . ?
N15 N16 B3 N18 58.7(9) . . . . ?
C129 N16 B3 N14 123.5(8) . . . . ?
N15 N16 B3 N14 -61.9(9) . . . . ?
O27 P5 C93 C94 -87(2) . . . . ?
C101 P5 C93 C94 46.0(11) . . . . ?
C95 P5 C93 C94 152.3(9) . . . . ?
O27 P5 C93 W3 64(2) . . . . ?
C101 P5 C93 W3 -162.9(11) . . . . ?
C95 P5 C93 W3 -56.5(12) . . . . ?
P5 C93 C94 P6A -23.0(16) . . . . ?
W3 C93 C94 P6A 170.8(10) . . . . ?
P5 C93 C94 P6B -4(2) . . . . ?
W3 C93 C94 P6B -170.4(19) . . . . ?
P5 C93 C94 W3 166.2(9) . . . . ?
O27 P5 C95 C100 176.1(15) . . . . ?
C93 P5 C95 C100 -51.9(9) . . . . ?
C101 P5 C95 C100 56.6(9) . . . . ?
O27 P5 C95 C96 -1.5(15) . . . . ?
C93 P5 C95 C96 130.5(7) . . . . ?
C101 P5 C95 C96 -121.0(7) . . . . ?
C100 C95 C96 C97 0.3(12) . . . . ?
P5 C95 C96 C97 178.1(6) . . . . ?
C95 C96 C97 C98 -0.9(14) . . . . ?
C96 C97 C98 C99 2.8(16) . . . . ?
C97 C98 C99 C100 -3.8(15) . . . . ?
C96 C95 C100 C99 -1.7(15) . . . . ?
P5 C95 C100 C99 -179.2(8) . . . . ?
C98 C99 C100 C95 3.5(16) . . . . ?
O27 P5 C101 C106 -8.9(19) . . . . ?
C93 P5 C101 C106 -147.0(8) . . . . ?
C95 P5 C101 C106 103.7(8) . . . . ?
O27 P5 C101 C102 173.2(19) . . . . ?
C93 P5 C101 C102 35.2(10) . . . . ?
C95 P5 C101 C102 -74.2(10) . . . . ?
C106 C101 C102 C103 2.4(15) . . . . ?
P5 C101 C102 C103 -179.8(8) . . . . ?
C101 C102 C103 C104 -3.1(15) . . . . ?
C102 C103 C104 C105 2.5(16) . . . . ?
C103 C104 C105 C106 -1.2(16) . . . . ?
C104 C105 C106 C101 0.6(16) . . . . ?
C102 C101 C106 C105 -1.2(16) . . . . ?
P5 C101 C106 C105 -179.2(9) . . . . ?
C112 C107 C108 C109 1.8(17) . . . . ?
P6A C107 C108 C109 -179.8(9) . . . . ?
P6B C107 C108 C109 -167.5(12) . . . . ?
C107 C108 C109 C110 1.7(18) . . . . ?
C108 C109 C110 C111 -4(2) . . . . ?
C109 C110 C111 C112 3(2) . . . . ?
C110 C111 C112 C107 1(2) . . . . ?
C108 C107 C112 C111 -3.2(18) . . . . ?
P6A C107 C112 C111 178.5(10) . . . . ?
P6B C107 C112 C111 167.1(12) . . . . ?
C93 C94 P6A C113 155.0(10) . . . . ?
W3 C94 P6A C113 -42.4(11) . . . . ?
C93 C94 P6A C107 48.9(12) . . . . ?
W3 C94 P6A C107 -148.5(9) . . . . ?
C108 C107 P6A C94 -143.2(9) . . . . ?
C112 C107 P6A C94 35.1(11) . . . . ?
C108 C107 P6A C113 108.3(9) . . . . ?
C112 C107 P6A C113 -73.4(11) . . . . ?
C94 P6A C113 C114 139.9(11) . . . . ?
C107 P6A C113 C114 -111.5(12) . . . . ?
C94 P6A C113 C118 -41.5(12) . . . . ?
C107 P6A C113 C118 67.1(12) . . . . ?
C118 C113 C114 C115 -5(2) . . . . ?
P6A C113 C114 C115 173.6(14) . . . . ?
C113 C114 C115 C116 10(3) . . . . ?
C114 C115 C116 C117 -10(3) . . . . ?
C115 C116 C117 C118 5(3) . . . . ?
C114 C113 C118 C117 0(2) . . . . ?
P6A C113 C118 C117 -178.4(11) . . . . ?
C116 C117 C118 C113 0(2) . . . . ?
C93 C94 P6B C13B 130(2) . . . . ?
W3 C94 P6B C13B -35(2) . . . . ?
C93 C94 P6B C107 16(3) . . . . ?
W3 C94 P6B C107 -149.0(8) . . . . ?
C108 C107 P6B C13B 110.3(17) . . . . ?
C112 C107 P6B C13B -59.5(16) . . . . ?
C108 C107 P6B C94 -131.3(12) . . . . ?
C112 C107 P6B C94 58.9(16) . . . . ?
C94 P6B C13B C14B -52(3) . . . . ?
C107 P6B C13B C14B 60(3) . . . . ?
C94 P6B C13B C18B 129(3) . . . . ?
C107 P6B C13B C18B -118(3) . . . . ?
C18B C13B C14B C15B 0.0 . . . . ?
P6B C13B C14B C15B -179(4) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C13B 0.0 . . . . ?
C14B C13B C18B C17B 0.0 . . . . ?
P6B C13B C18B C17B 179(4) . . . . ?
O11 S3 C120 F9 66.9(9) . . . . ?
O12 S3 C120 F9 -57.9(10) . . . . ?
O10 S3 C120 F9 -173.6(8) . . . . ?
O11 S3 C120 F8 -173.9(8) . . . . ?
O12 S3 C120 F8 61.4(9) . . . . ?
O10 S3 C120 F8 -54.4(9) . . . . ?
O11 S3 C120 F7 -54.2(9) . . . . ?
O12 S3 C120 F7 -178.9(8) . . . . ?
O10 S3 C120 F7 65.3(9) . . . . ?
N14 N13 C121 C122 0.8(9) . . . . ?
W3 N13 C121 C122 -179.1(6) . . . . ?
N14 N13 C121 C124 -179.9(8) . . . . ?
W3 N13 C121 C124 0.3(13) . . . . ?
N13 C121 C122 C123 -1.4(10) . . . . ?
C124 C121 C122 C123 179.3(8) . . . . ?
N13 C121 C122 C125 -179.9(8) . . . . ?
C124 C121 C122 C125 0.8(14) . . . . ?
N13 N14 C123 C122 -0.9(9) . . . . ?
B3 N14 C123 C122 170.5(8) . . . . ?
N13 N14 C123 C126 179.9(8) . . . . ?
B3 N14 C123 C126 -8.6(14) . . . . ?
C121 C122 C123 N14 1.4(9) . . . . ?
C125 C122 C123 N14 179.9(8) . . . . ?
C121 C122 C123 C126 -179.6(8) . . . . ?
C125 C122 C123 C126 -1.1(15) . . . . ?
N16 N15 C127 C128 -0.2(9) . . . . ?
W3 N15 C127 C128 -173.7(6) . . . . ?
N16 N15 C127 C130 179.0(9) . . . . ?
W3 N15 C127 C130 5.5(14) . . . . ?
N15 C127 C128 C129 -0.4(10) . . . . ?
C130 C127 C128 C129 -179.6(9) . . . . ?
N15 C127 C128 C131 179.0(8) . . . . ?
C130 C127 C128 C131 -0.2(15) . . . . ?
N15 N16 C129 C128 -0.9(9) . . . . ?
B3 N16 C129 C128 174.2(8) . . . . ?
N15 N16 C129 C132 179.0(8) . . . . ?
B3 N16 C129 C132 -5.9(13) . . . . ?
C127 C128 C129 N16 0.8(10) . . . . ?
C131 C128 C129 N16 -178.6(8) . . . . ?
C127 C128 C129 C132 -179.1(9) . . . . ?
C131 C128 C129 C132 1.5(16) . . . . ?
N18 N17 C133 C134 -1.4(9) . . . . ?
W3 N17 C133 C134 -176.0(6) . . . . ?
N18 N17 C133 C136 -177.5(8) . . . . ?
W3 N17 C133 C136 7.8(13) . . . . ?
N17 C133 C134 C135 0.4(11) . . . . ?
C136 C133 C134 C135 176.6(9) . . . . ?
N17 C133 C134 C137 -178.2(10) . . . . ?
C136 C133 C134 C137 -2.0(17) . . . . ?
N17 N18 C135 C134 -1.7(9) . . . . ?
B3 N18 C135 C134 -164.1(8) . . . . ?
N17 N18 C135 C138 178.7(8) . . . . ?
B3 N18 C135 C138 16.2(14) . . . . ?
C133 C134 C135 N18 0.8(10) . . . . ?
C137 C134 C135 N18 179.4(10) . . . . ?
C133 C134 C135 C138 -179.6(9) . . . . ?
C137 C134 C135 C138 -0.9(17) . . . . ?
W4 O14 S4 O15 76.7(6) . . . . ?
W4 O14 S4 O16 -61.4(6) . . . . ?
W4 O14 S4 C166 -171.9(6) . . . . ?
C167 N19 N20 C169 0.6(9) . . . . ?
W4 N19 N20 C169 -176.0(5) . . . . ?
C167 N19 N20 B4 -173.0(7) . . . . ?
W4 N19 N20 B4 10.3(9) . . . . ?
C173 N21 N22 C175 0.2(9) . . . . ?
W4 N21 N22 C175 173.9(6) . . . . ?
C173 N21 N22 B4 168.8(7) . . . . ?
W4 N21 N22 B4 -17.5(9) . . . . ?
C179 N23 N24 C181 0.1(9) . . . . ?
W4 N23 N24 C181 178.4(5) . . . . ?
C179 N23 N24 B4 -175.9(7) . . . . ?
W4 N23 N24 B4 2.4(9) . . . . ?
C169 N20 B4 N22 124.4(9) . . . . ?
N19 N20 B4 N22 -63.5(10) . . . . ?
C169 N20 B4 N24 -117.2(9) . . . . ?
N19 N20 B4 N24 55.0(9) . . . . ?
C175 N22 B4 N20 -124.8(9) . . . . ?
N21 N22 B4 N20 69.4(10) . . . . ?
C175 N22 B4 N24 116.6(9) . . . . ?
N21 N22 B4 N24 -49.2(9) . . . . ?
C181 N24 B4 N20 121.8(9) . . . . ?
N23 N24 B4 N20 -63.2(9) . . . . ?
C181 N24 B4 N22 -118.1(9) . . . . ?
N23 N24 B4 N22 56.9(9) . . . . ?
C21B P7 C139 C140 158.8(10) . . . . ?
C147 P7 C139 C140 48.6(10) . . . . ?
C141 P7 C139 C140 153.0(13) . . . . ?
C21B P7 C139 W4 -46.2(13) . . . . ?
C147 P7 C139 W4 -156.3(11) . . . . ?
C141 P7 C139 W4 -51.9(15) . . . . ?
P7 C139 C140 P8 -16.1(15) . . . . ?
W4 C139 C140 P8 175.4(9) . . . . ?
P7 C139 C140 W4 168.5(8) . . . . ?
O28 P8 C140 C139 -79(2) . . . . ?
C153 P8 C140 C139 51.0(10) . . . . ?
C159 P8 C140 C139 156.0(9) . . . . ?
O28 P8 C140 W4 91(2) . . . . ?
C153 P8 C140 W4 -138.5(10) . . . . ?
C159 P8 C140 W4 -33.4(11) . . . . ?
C139 P7 C21B C22B 117.1(8) . . . . ?
C147 P7 C21B C22B -132.4(8) . . . . ?
C139 P7 C21B C26B -65.8(10) . . . . ?
C147 P7 C21B C26B 44.7(10) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
P7 C21B C22B C23B 177.2(13) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
P7 C21B C26B C25B -177.0(15) . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
P7 C141 C142 C143 178(2) . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C141 0.0 . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
P7 C141 C146 C145 -178(2) . . . . ?
C21B P7 C147 C152 94.2(9) . . . . ?
C139 P7 C147 C152 -152.6(7) . . . . ?
C141 P7 C147 C152 97.0(13) . . . . ?
C21B P7 C147 C148 -84.5(10) . . . . ?
C139 P7 C147 C148 28.7(9) . . . . ?
C141 P7 C147 C148 -81.7(13) . . . . ?
C152 C147 C148 C149 2.0(13) . . . . ?
P7 C147 C148 C149 -179.3(7) . . . . ?
C147 C148 C149 C150 -0.1(14) . . . . ?
C148 C149 C150 C151 -1.4(14) . . . . ?
C149 C150 C151 C152 1.0(14) . . . . ?
C148 C147 C152 C151 -2.4(13) . . . . ?
P7 C147 C152 C151 178.8(7) . . . . ?
C150 C151 C152 C147 0.9(13) . . . . ?
O28 P8 C153 C154 7.3(19) . . . . ?
C140 P8 C153 C154 -125.9(7) . . . . ?
C159 P8 C153 C154 125.2(7) . . . . ?
O28 P8 C153 C158 -172.3(19) . . . . ?
C140 P8 C153 C158 54.6(9) . . . . ?
C159 P8 C153 C158 -54.4(9) . . . . ?
C158 C153 C154 C155 -0.6(13) . . . . ?
P8 C153 C154 C155 179.8(7) . . . . ?
C153 C154 C155 C156 1.4(15) . . . . ?
C154 C155 C156 C157 -2.4(17) . . . . ?
C155 C156 C157 C158 2.7(18) . . . . ?
C156 C157 C158 C153 -2.0(19) . . . . ?
C154 C153 C158 C157 0.9(15) . . . . ?
P8 C153 C158 C157 -179.5(9) . . . . ?
O28 P8 C159 C160 -169.0(18) . . . . ?
C140 P8 C159 C160 -37.5(9) . . . . ?
C153 P8 C159 C160 68.5(9) . . . . ?
O28 P8 C159 C164 15.6(19) . . . . ?
C140 P8 C159 C164 147.1(7) . . . . ?
C153 P8 C159 C164 -106.9(8) . . . . ?
C164 C159 C160 C161 -2.2(14) . . . . ?
P8 C159 C160 C161 -177.4(7) . . . . ?
C159 C160 C161 C162 1.3(14) . . . . ?
C160 C161 C162 C163 -1.0(14) . . . . ?
C161 C162 C163 C164 1.5(15) . . . . ?
C160 C159 C164 C163 2.7(14) . . . . ?
P8 C159 C164 C163 178.4(8) . . . . ?
C162 C163 C164 C159 -2.4(15) . . . . ?
O15 S4 C166 F11 179.2(7) . . . . ?
O16 S4 C166 F11 -56.4(8) . . . . ?
O14 S4 C166 F11 61.7(8) . . . . ?
O15 S4 C166 F12 -60.0(9) . . . . ?
O16 S4 C166 F12 64.5(9) . . . . ?
O14 S4 C166 F12 -177.5(8) . . . . ?
O15 S4 C166 F10 58.7(8) . . . . ?
O16 S4 C166 F10 -176.9(7) . . . . ?
O14 S4 C166 F10 -58.8(8) . . . . ?
N20 N19 C167 C168 -0.4(9) . . . . ?
W4 N19 C167 C168 175.5(6) . . . . ?
N20 N19 C167 C170 -179.4(8) . . . . ?
W4 N19 C167 C170 -3.4(13) . . . . ?
N19 C167 C168 C169 0.1(10) . . . . ?
C170 C167 C168 C169 179.1(8) . . . . ?
N19 C167 C168 C171 179.8(8) . . . . ?
C170 C167 C168 C171 -1.3(15) . . . . ?
N19 N20 C169 C168 -0.5(9) . . . . ?
B4 N20 C169 C168 172.2(8) . . . . ?
N19 N20 C169 C172 179.1(8) . . . . ?
B4 N20 C169 C172 -8.3(14) . . . . ?
C167 C168 C169 N20 0.2(9) . . . . ?
C171 C168 C169 N20 -179.4(8) . . . . ?
C167 C168 C169 C172 -179.3(9) . . . . ?
C171 C168 C169 C172 1.0(15) . . . . ?
N22 N21 C173 C174 0.5(9) . . . . ?
W4 N21 C173 C174 -171.7(6) . . . . ?
N22 N21 C173 C176 -178.9(8) . . . . ?
W4 N21 C173 C176 8.8(13) . . . . ?
N21 C173 C174 C175 -1.1(10) . . . . ?
C176 C173 C174 C175 178.3(9) . . . . ?
N21 C173 C174 C177 179.8(9) . . . . ?
C176 C173 C174 C177 -0.7(16) . . . . ?
C173 C174 C175 N22 1.2(11) . . . . ?
C177 C174 C175 N22 -179.7(9) . . . . ?
C173 C174 C175 C178 -177.8(10) . . . . ?
C177 C174 C175 C178 1.3(18) . . . . ?
N21 N22 C175 C174 -0.9(10) . . . . ?
B4 N22 C175 C174 -168.0(8) . . . . ?
N21 N22 C175 C178 178.2(8) . . . . ?
B4 N22 C175 C178 11.1(14) . . . . ?
N24 N23 C179 C180 -0.6(9) . . . . ?
W4 N23 C179 C180 -178.5(6) . . . . ?
N24 N23 C179 C182 -178.3(8) . . . . ?
W4 N23 C179 C182 3.8(13) . . . . ?
N23 C179 C180 C181 0.8(10) . . . . ?
C182 C179 C180 C181 178.5(9) . . . . ?
N23 C179 C180 C183 178.5(9) . . . . ?
C182 C179 C180 C183 -3.8(15) . . . . ?
N23 N24 C181 C180 0.4(10) . . . . ?
B4 N24 C181 C180 175.9(8) . . . . ?
N23 N24 C181 C184 177.6(8) . . . . ?
B4 N24 C181 C184 -7.0(14) . . . . ?
C179 C180 C181 N24 -0.8(10) . . . . ?
C183 C180 C181 N24 -178.5(9) . . . . ?
C179 C180 C181 C184 -177.7(9) . . . . ?
C183 C180 C181 C184 4.6(16) . . . . ?
W5 O18 S5 O20 -53.0(7) . . . . ?
W5 O18 S5 O19 84.8(6) . . . . ?
W5 O18 S5 C212 -163.7(6) . . . . ?
C213 N25 N26 C215 -0.3(9) . . . . ?
W5 N25 N26 C215 174.2(6) . . . . ?
C213 N25 N26 B5 -174.7(7) . . . . ?
W5 N25 N26 B5 -0.2(9) . . . . ?
C219 N27 N28 C221 0.1(10) . . . . ?
W5 N27 N28 C221 177.5(6) . . . . ?
C219 N27 N28 B5 164.8(8) . . . . ?
W5 N27 N28 B5 -17.8(10) . . . . ?
C225 N29 N30 C227 0.8(8) . . . . ?
W5 N29 N30 C227 -176.5(5) . . . . ?
C225 N29 N30 B5 -170.0(7) . . . . ?
W5 N29 N30 B5 12.8(9) . . . . ?
C227 N30 B5 N28 126.4(8) . . . . ?
N29 N30 B5 N28 -65.0(9) . . . . ?
C227 N30 B5 N26 -116.3(9) . . . . ?
N29 N30 B5 N26 52.2(10) . . . . ?
C221 N28 B5 N30 -129.2(9) . . . . ?
N27 N28 B5 N30 69.3(9) . . . . ?
C221 N28 B5 N26 112.2(9) . . . . ?
N27 N28 B5 N26 -49.2(10) . . . . ?
C215 N26 B5 N30 126.5(9) . . . . ?
N25 N26 B5 N30 -60.4(10) . . . . ?
C215 N26 B5 N28 -114.2(9) . . . . ?
N25 N26 B5 N28 59.0(9) . . . . ?
C193 P9 C185 C186 161.1(8) . . . . ?
C187 P9 C185 C186 52.8(9) . . . . ?
C193 P9 C185 W5 -38.4(12) . . . . ?
C187 P9 C185 W5 -146.6(11) . . . . ?
P9 C185 C186 P10 -15.1(15) . . . . ?
W5 C185 C186 P10 172.9(10) . . . . ?
P9 C185 C186 W5 171.9(8) . . . . ?
C199 P10 C186 C185 38.9(11) . . . . ?
C205 P10 C186 C185 142.7(10) . . . . ?
C199 P10 C186 W5 -153.5(8) . . . . ?
C205 P10 C186 W5 -49.6(9) . . . . ?
C185 P9 C187 C188 28.0(8) . . . . ?
C193 P9 C187 C188 -81.4(7) . . . . ?
C185 P9 C187 C192 -152.8(6) . . . . ?
C193 P9 C187 C192 97.7(7) . . . . ?
C192 C187 C188 C189 1.6(12) . . . . ?
P9 C187 C188 C189 -179.3(6) . . . . ?
C187 C188 C189 C190 -1.7(13) . . . . ?
C188 C189 C190 C191 1.0(14) . . . . ?
C189 C190 C191 C192 -0.3(14) . . . . ?
C190 C191 C192 C187 0.2(14) . . . . ?
C188 C187 C192 C191 -0.8(12) . . . . ?
P9 C187 C192 C191 179.9(7) . . . . ?
C185 P9 C193 C198 -49.6(9) . . . . ?
C187 P9 C193 C198 57.1(9) . . . . ?
C185 P9 C193 C194 126.9(7) . . . . ?
C187 P9 C193 C194 -126.5(8) . . . . ?
C198 C193 C194 C195 0.2(15) . . . . ?
P9 C193 C194 C195 -176.4(8) . . . . ?
C193 C194 C195 C196 1.4(17) . . . . ?
C194 C195 C196 C197 -0.3(17) . . . . ?
C195 C196 C197 C198 -2.6(15) . . . . ?
C196 C197 C198 C193 4.2(13) . . . . ?
C194 C193 C198 C197 -3.0(13) . . . . ?
P9 C193 C198 C197 173.3(6) . . . . ?
C186 P10 C199 C200 -144.5(6) . . . . ?
C205 P10 C199 C200 107.9(7) . . . . ?
C186 P10 C199 C204 39.0(8) . . . . ?
C205 P10 C199 C204 -68.6(8) . . . . ?
C204 C199 C200 C201 3.0(13) . . . . ?
P10 C199 C200 C201 -173.7(8) . . . . ?
C199 C200 C201 C202 -2.7(15) . . . . ?
C200 C201 C202 C203 -0.4(16) . . . . ?
C201 C202 C203 C204 3.0(16) . . . . ?
C200 C199 C204 C203 -0.4(13) . . . . ?
P10 C199 C204 C203 176.1(7) . . . . ?
C202 C203 C204 C199 -2.6(15) . . . . ?
C186 P10 C205 C210 144.8(7) . . . . ?
C199 P10 C205 C210 -107.5(8) . . . . ?
C186 P10 C205 C206 -44.4(9) . . . . ?
C199 P10 C205 C206 63.3(9) . . . . ?
C210 C205 C206 C207 2.4(15) . . . . ?
P10 C205 C206 C207 -168.0(8) . . . . ?
C205 C206 C207 C208 -1.9(16) . . . . ?
C206 C207 C208 C209 -1.1(17) . . . . ?
C207 C208 C209 C210 3.3(17) . . . . ?
C206 C205 C210 C209 0.0(15) . . . . ?
P10 C205 C210 C209 171.1(7) . . . . ?
C208 C209 C210 C205 -2.7(15) . . . . ?
O20 S5 C212 F13 -59.8(8) . . . . ?
O19 S5 C212 F13 175.9(6) . . . . ?
O18 S5 C212 F13 59.1(8) . . . . ?
O20 S5 C212 F14 61.7(9) . . . . ?
O19 S5 C212 F14 -62.6(9) . . . . ?
O18 S5 C212 F14 -179.5(8) . . . . ?
O20 S5 C212 F15 178.9(7) . . . . ?
O19 S5 C212 F15 54.6(8) . . . . ?
O18 S5 C212 F15 -62.2(8) . . . . ?
N26 N25 C213 C214 0.5(10) . . . . ?
W5 N25 C213 C214 -172.6(6) . . . . ?
N26 N25 C213 C216 -178.8(9) . . . . ?
W5 N25 C213 C216 8.1(14) . . . . ?
N25 C213 C214 C215 -0.5(11) . . . . ?
C216 C213 C214 C215 178.8(9) . . . . ?
N25 C213 C214 C217 -178.3(9) . . . . ?
C216 C213 C214 C217 1.0(16) . . . . ?
N25 N26 C215 C214 0.0(10) . . . . ?
B5 N26 C215 C214 173.7(8) . . . . ?
N25 N26 C215 C218 -179.5(8) . . . . ?
B5 N26 C215 C218 -5.8(14) . . . . ?
C213 C214 C215 N26 0.3(10) . . . . ?
C217 C214 C215 N26 178.1(10) . . . . ?
C213 C214 C215 C218 179.8(9) . . . . ?
C217 C214 C215 C218 -2.4(17) . . . . ?
N28 N27 C219 C220 1.4(11) . . . . ?
W5 N27 C219 C220 -175.4(7) . . . . ?
N28 N27 C219 C222 178.3(9) . . . . ?
W5 N27 C219 C222 1.6(16) . . . . ?
N27 C219 C220 C221 -2.2(12) . . . . ?
C222 C219 C220 C221 -179.1(10) . . . . ?
N27 C219 C220 C223 179.9(11) . . . . ?
C222 C219 C220 C223 3.0(19) . . . . ?
N27 N28 C221 C220 -1.5(10) . . . . ?
B5 N28 C221 C220 -164.7(9) . . . . ?
N27 N28 C221 C224 -178.3(9) . . . . ?
B5 N28 C221 C224 18.5(14) . . . . ?
C219 C220 C221 N28 2.2(11) . . . . ?
C223 C220 C221 N28 -179.8(10) . . . . ?
C219 C220 C221 C224 178.7(10) . . . . ?
C223 C220 C221 C224 -3.3(18) . . . . ?
N30 N29 C225 C226 -0.7(9) . . . . ?
W5 N29 C225 C226 175.8(6) . . . . ?
N30 N29 C225 C228 -178.6(7) . . . . ?
W5 N29 C225 C228 -2.1(13) . . . . ?
N29 C225 C226 C227 0.3(10) . . . . ?
C228 C225 C226 C227 178.2(8) . . . . ?
N29 C225 C226 C229 179.4(8) . . . . ?
C228 C225 C226 C229 -2.7(14) . . . . ?
N29 N30 C227 C226 -0.6(9) . . . . ?
B5 N30 C227 C226 169.1(8) . . . . ?
N29 N30 C227 C230 177.1(7) . . . . ?
B5 N30 C227 C230 -13.3(13) . . . . ?
C225 C226 C227 N30 0.1(9) . . . . ?
C229 C226 C227 N30 -178.9(8) . . . . ?
C225 C226 C227 C230 -177.3(9) . . . . ?
C229 C226 C227 C230 3.7(15) . . . . ?
W6 O22 S6 O24 52.2(6) . . . . ?
W6 O22 S6 O23 -85.9(6) . . . . ?
W6 O22 S6 C258 163.2(6) . . . . ?
C259 N31 N32 C261 0.9(8) . . . . ?
W6 N31 N32 C261 -168.2(5) . . . . ?
C259 N31 N32 B6 -166.6(6) . . . . ?
W6 N31 N32 B6 24.3(8) . . . . ?
C265 N33 N34 C267 -1.3(9) . . . . ?
W6 N33 N34 C267 -178.9(5) . . . . ?
C265 N33 N34 B6 -179.1(7) . . . . ?
W6 N33 N34 B6 3.3(9) . . . . ?
C271 N35 N36 C273 1.2(9) . . . . ?
W6 N35 N36 C273 177.6(6) . . . . ?
C271 N35 N36 B6 176.4(8) . . . . ?
W6 N35 N36 B6 -7.2(9) . . . . ?
C273 N36 B6 N32 -124.2(9) . . . . ?
N35 N36 B6 N32 61.8(10) . . . . ?
C273 N36 B6 N34 117.5(10) . . . . ?
N35 N36 B6 N34 -56.5(9) . . . . ?
C261 N32 B6 N36 120.2(8) . . . . ?
N31 N32 B6 N36 -75.1(9) . . . . ?
C261 N32 B6 N34 -120.6(9) . . . . ?
N31 N32 B6 N34 44.1(9) . . . . ?
C267 N34 B6 N36 -117.7(9) . . . . ?
N33 N34 B6 N36 59.5(9) . . . . ?
C267 N34 B6 N32 123.5(9) . . . . ?
N33 N34 B6 N32 -59.3(9) . . . . ?
O29 P11 C231 C232 74.7(13) . . . . ?
C239 P11 C231 C232 -158.7(8) . . . . ?
C233 P11 C231 C232 -52.5(9) . . . . ?
O29 P11 C231 W6 -106.7(14) . . . . ?
C239 P11 C231 W6 20.0(12) . . . . ?
C233 P11 C231 W6 126.2(11) . . . . ?
P11 C231 C232 P12 9.8(14) . . . . ?
W6 C231 C232 P12 -169.6(8) . . . . ?
P11 C231 C232 W6 179.4(8) . . . . ?
C245 P12 C232 C231 -55.3(15) . . . . ?
C251 P12 C232 C231 -162.5(8) . . . . ?
C45B P12 C232 C231 -50.2(14) . . . . ?
C245 P12 C232 W6 150.2(17) . . . . ?
C251 P12 C232 W6 42.9(14) . . . . ?
C45B P12 C232 W6 155.2(17) . . . . ?
O29 P11 C233 C234 -175.4(12) . . . . ?
C231 P11 C233 C234 -45.6(9) . . . . ?
C239 P11 C233 C234 64.8(9) . . . . ?
O29 P11 C233 C238 7.9(13) . . . . ?
C231 P11 C233 C238 137.7(8) . . . . ?
C239 P11 C233 C238 -111.8(8) . . . . ?
C238 C233 C234 C235 -2.5(15) . . . . ?
P11 C233 C234 C235 -179.2(8) . . . . ?
C233 C234 C235 C236 1.5(16) . . . . ?
C234 C235 C236 C237 -1.2(18) . . . . ?
C235 C236 C237 C238 2(2) . . . . ?
C236 C237 C238 C233 -3(2) . . . . ?
C234 C233 C238 C237 3.4(17) . . . . ?
P11 C233 C238 C237 -179.7(10) . . . . ?
O29 P11 C239 C240 174.5(12) . . . . ?
C231 P11 C239 C240 43.5(9) . . . . ?
C233 P11 C239 C240 -63.3(9) . . . . ?
O29 P11 C239 C244 -9.3(13) . . . . ?
C231 P11 C239 C244 -140.3(7) . . . . ?
C233 P11 C239 C244 112.9(8) . . . . ?
C244 C239 C240 C241 -0.2(15) . . . . ?
P11 C239 C240 C241 176.0(8) . . . . ?
C239 C240 C241 C242 -0.7(16) . . . . ?
C240 C241 C242 C243 1.8(17) . . . . ?
C241 C242 C243 C244 -2.0(18) . . . . ?
C242 C243 C244 C239 1.1(17) . . . . ?
C240 C239 C244 C243 0.0(15) . . . . ?
P11 C239 C244 C243 -176.5(9) . . . . ?
C232 P12 C245 C246 -43.7(13) . . . . ?
C251 P12 C245 C246 69.4(12) . . . . ?
C232 P12 C245 C250 143.8(12) . . . . ?
C251 P12 C245 C250 -103.1(14) . . . . ?
C250 C245 C246 C247 0.0 . . . . ?
P12 C245 C246 C247 -172(2) . . . . ?
C245 C246 C247 C248 0.0 . . . . ?
C246 C247 C248 C249 0.0 . . . . ?
C247 C248 C249 C250 0.0 . . . . ?
C248 C249 C250 C245 0.0 . . . . ?
C246 C245 C250 C249 0.0 . . . . ?
P12 C245 C250 C249 173(2) . . . . ?
C232 P12 C45B C46B 137.2(11) . . . . ?
C251 P12 C45B C46B -108.1(13) . . . . ?
C232 P12 C45B C50B -50.5(15) . . . . ?
C251 P12 C45B C50B 64.2(15) . . . . ?
C50B C45B C46B C47B 0.0 . . . . ?
P12 C45B C46B C47B 173(2) . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C47B C48B C49B C50B 0.0 . . . . ?
C48B C49B C50B C45B 0.0 . . . . ?
C46B C45B C50B C49B 0.0 . . . . ?
P12 C45B C50B C49B -172(2) . . . . ?
C232 P12 C251 C252 60.7(9) . . . . ?
C245 P12 C251 C252 -47.9(12) . . . . ?
C45B P12 C251 C252 -50.0(13) . . . . ?
C232 P12 C251 C256 -123.4(7) . . . . ?
C245 P12 C251 C256 128.0(11) . . . . ?
C45B P12 C251 C256 126.0(11) . . . . ?
C256 C251 C252 C253 -1.7(15) . . . . ?
P12 C251 C252 C253 174.2(8) . . . . ?
C251 C252 C253 C254 1.7(18) . . . . ?
C252 C253 C254 C255 -1.0(17) . . . . ?
C253 C254 C255 C256 0.4(16) . . . . ?
C254 C255 C256 C251 -0.5(15) . . . . ?
C252 C251 C256 C255 1.1(14) . . . . ?
P12 C251 C256 C255 -175.3(7) . . . . ?
O24 S6 C258 F17 57.4(8) . . . . ?
O23 S6 C258 F17 -178.7(7) . . . . ?
O22 S6 C258 F17 -61.7(8) . . . . ?
O24 S6 C258 F16 -63.1(10) . . . . ?
O23 S6 C258 F16 60.9(10) . . . . ?
O22 S6 C258 F16 177.9(8) . . . . ?
O24 S6 C258 F18 177.8(7) . . . . ?
O23 S6 C258 F18 -58.2(8) . . . . ?
O22 S6 C258 F18 58.8(8) . . . . ?
N32 N31 C259 C260 -2.3(8) . . . . ?
W6 N31 C259 C260 164.1(6) . . . . ?
N32 N31 C259 C262 176.3(7) . . . . ?
W6 N31 C259 C262 -17.3(11) . . . . ?
N31 C259 C260 C261 2.7(9) . . . . ?
C262 C259 C260 C261 -175.8(7) . . . . ?
N31 C259 C260 C263 -178.6(8) . . . . ?
C262 C259 C260 C263 2.8(14) . . . . ?
N31 N32 C261 C260 0.8(8) . . . . ?
B6 N32 C261 C260 167.0(7) . . . . ?
N31 N32 C261 C264 -179.1(6) . . . . ?
B6 N32 C261 C264 -12.9(12) . . . . ?
C259 C260 C261 N32 -2.1(9) . . . . ?
C263 C260 C261 N32 179.2(8) . . . . ?
C259 C260 C261 C264 177.8(8) . . . . ?
C263 C260 C261 C264 -0.9(14) . . . . ?
N34 N33 C265 C266 1.5(9) . . . . ?
W6 N33 C265 C266 178.5(6) . . . . ?
N34 N33 C265 C268 -179.2(8) . . . . ?
W6 N33 C265 C268 -2.2(13) . . . . ?
N33 C265 C266 C267 -1.1(10) . . . . ?
C268 C265 C266 C267 179.6(8) . . . . ?
N33 C265 C266 C269 -179.8(8) . . . . ?
C268 C265 C266 C269 0.8(15) . . . . ?
N33 N34 C267 C266 0.7(9) . . . . ?
B6 N34 C267 C266 178.2(8) . . . . ?
N33 N34 C267 C270 178.9(7) . . . . ?
B6 N34 C267 C270 -3.6(13) . . . . ?
C265 C266 C267 N34 0.2(10) . . . . ?
C269 C266 C267 N34 179.0(9) . . . . ?
C265 C266 C267 C270 -177.9(8) . . . . ?
C269 C266 C267 C270 0.9(16) . . . . ?
N36 N35 C271 C272 -0.7(10) . . . . ?
W6 N35 C271 C272 -176.5(6) . . . . ?
N36 N35 C271 C274 -179.4(8) . . . . ?
W6 N35 C271 C274 4.9(14) . . . . ?
N35 C271 C272 C273 0.0(11) . . . . ?
C274 C271 C272 C273 178.6(9) . . . . ?
N35 C271 C272 C275 179.8(10) . . . . ?
C274 C271 C272 C275 -1.6(17) . . . . ?
N35 N36 C273 C272 -1.2(10) . . . . ?
B6 N36 C273 C272 -175.6(9) . . . . ?
N35 N36 C273 C276 178.8(8) . . . . ?
B6 N36 C273 C276 4.5(15) . . . . ?
C271 C272 C273 N36 0.7(10) . . . . ?
C275 C272 C273 N36 -179.1(9) . . . . ?
C271 C272 C273 C276 -179.3(10) . . . . ?
C275 C272 C273 C276 0.9(17) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.427 0.111 0.269 1256 405 ' '
2 -0.011 0.109 0.439 18 1 ' '
3 0.383 0.551 0.994 34 3 ' '
4 0.576 0.407 0.811 9 1 ' '
5 0.598 0.198 0.606 11 0 ' '
6 0.654 0.697 0.773 18 1 ' '
