#------------------------------------------------------------------------------
#$Date: 2021-01-04 05:12:20 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260425 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/53/4135392.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_4135392
loop_
_publ_author_name
'Hwang, Seung Jun'
'Tanushi, Akira'
'Radosevich, Alexander T.'
_publ_section_title
;
 Enthalpy-Controlled Insertion of a "Nonspectator" Tricoordinate
 Phosphorus Ligand into Group 10 Transition Metal-Carbon Bonds.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21285
_journal_page_last               21291
_journal_paper_doi               10.1021/jacs.0c11161
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_sum            'C40 H37 N3 O P2'
_chemical_formula_weight         637.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.1402(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9534(9)
_cell_length_b                   8.4688(4)
_cell_length_c                   21.9113(11)
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      2.25
_cell_volume                     3360.8(3)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon2 CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            245534
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         1.690
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.7214
_exptl_absorpt_correction_T_min  0.6610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.029
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.50(14)
_refine_ls_extinction_coef       0.084(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         19638
_refine_ls_number_restraints     2872
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1572P)²+2.1771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2543
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                14985
_reflns_number_total             19638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11161_si_002.cif
_cod_data_source_block           P18151
_cod_depositor_comments
'Adding full bibliography for 4135390--4135393.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4135392
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
P1 P 0.33571(6) -0.11321(14) 0.57116(5) 0.0174(2) Uani 1 1 d D . . . .
N1 N 0.32903(19) -0.0475(4) 0.64414(16) 0.0193(7) Uani 1 1 d D . . . .
C1 C 0.2682(2) -0.1298(5) 0.65614(18) 0.0216(8) Uani 1 1 d D . . . .
C2 C 0.2589(3) -0.1648(7) 0.7149(2) 0.0279(10) Uani 1 1 d D . . . .
H2 H 0.294153 -0.130739 0.753145 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1970(3) -0.2511(7) 0.7170(3) 0.0329(11) Uani 1 1 d D . . . .
H3 H 0.190053 -0.277995 0.756950 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1456(3) -0.2974(7) 0.6604(2) 0.0325(11) Uani 1 1 d D . . . .
H4 H 0.103117 -0.354376 0.662321 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1544(2) -0.2628(6) 0.6011(2) 0.0259(9) Uani 1 1 d D . . . .
H5 H 0.118892 -0.295770 0.562827 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2170(2) -0.1784(6) 0.5995(2) 0.0200(8) Uani 1 1 d D . . . .
N2 N 0.23806(17) -0.1388(4) 0.54490(15) 0.0177(7) Uani 1 1 d D . . . .
C11 C 0.3265(2) 0.1207(5) 0.6448(2) 0.0242(9) Uani 1 1 d D . . . .
C12 C 0.3094(3) 0.2165(7) 0.6895(2) 0.0339(12) Uani 1 1 d D . . . .
H12 H 0.296344 0.172327 0.724511 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3120(3) 0.3830(7) 0.6817(3) 0.0411(14) Uani 1 1 d D . . . .
H13 H 0.300041 0.451402 0.711580 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3316(3) 0.4450(7) 0.6314(3) 0.0400(14) Uani 1 1 d D . . . .
H14 H 0.333995 0.556416 0.627444 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3483(3) 0.3483(5) 0.5855(3) 0.0306(11) Uani 1 1 d D . . . .
H15 H 0.360686 0.392549 0.550160 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3461(3) 0.1873(5) 0.5933(2) 0.0222(9) Uani 1 1 d D . . . .
N3 N 0.3589(2) 0.0699(4) 0.55220(17) 0.0198(7) Uani 1 1 d D . . . .
C21 C 0.3949(2) 0.0918(5) 0.50435(19) 0.0225(8) Uani 1 1 d D . . . .
C22 C 0.3707(2) 0.0070(6) 0.4478(2) 0.0274(10) Uani 1 1 d D . . . .
H22 H 0.327805 -0.057129 0.439796 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4091(3) 0.0159(8) 0.4028(2) 0.0367(13) Uani 1 1 d D . . . .
H23 H 0.393450 -0.044015 0.364471 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4705(3) 0.1129(8) 0.4143(3) 0.0421(14) Uani 1 1 d D . . . .
H24 H 0.496236 0.121325 0.383213 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4944(3) 0.1970(8) 0.4701(3) 0.0392(13) Uani 1 1 d D . . . .
H25 H 0.536988 0.262017 0.477559 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4570(3) 0.1881(6) 0.5159(2) 0.0298(10) Uani 1 1 d D . . . .
H26 H 0.473518 0.246783 0.554478 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2048(3) -0.2152(5) 0.4854(2) 0.0235(11) Uani 1 1 d D . . . .
C32 C 0.2065(3) -0.3783(5) 0.4792(2) 0.0265(10) Uani 1 1 d D . . . .
H32 H 0.228413 -0.442028 0.515549 0.032 Uiso 1 1 calc R U . . .
C33 C 0.1761(3) -0.4486(5) 0.4197(2) 0.0302(11) Uani 1 1 d D . . . .
H33 H 0.178225 -0.559907 0.415206 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1429(3) -0.3558(6) 0.3672(2) 0.0280(10) Uani 1 1 d D . . . .
H34 H 0.120644 -0.404096 0.327024 0.034 Uiso 1 1 calc R U . . .
C35 C 0.1417(3) -0.1904(6) 0.3729(3) 0.0267(11) Uani 1 1 d D . . . .
H35 H 0.119910 -0.127786 0.336191 0.032 Uiso 1 1 calc R U . . .
C36 C 0.1720(2) -0.1180(5) 0.43172(18) 0.0183(7) Uani 1 1 d D . . . .
P2 P 0.17666(6) 0.09615(14) 0.44537(5) 0.0185(2) Uani 1 1 d D . . . .
C41 C 0.1147(2) 0.1160(5) 0.49502(18) 0.0200(8) Uani 1 1 d D . . . .
C42 C 0.0509(2) 0.0251(6) 0.4858(2) 0.0256(9) Uani 1 1 d D . . . .
H42 H 0.036573 -0.046440 0.450923 0.031 Uiso 1 1 calc R U . . .
C43 C 0.0082(3) 0.0392(7) 0.5275(2) 0.0326(11) Uani 1 1 d D . . . .
H43 H -0.034807 -0.023573 0.521657 0.039 Uiso 1 1 calc R U . . .
C44 C 0.0293(3) 0.1458(8) 0.5777(2) 0.0409(14) Uani 1 1 d D . . . .
H44 H 0.000640 0.155388 0.606504 0.049 Uiso 1 1 calc R U . . .
C45 C 0.0913(3) 0.2379(8) 0.5862(3) 0.0396(14) Uani 1 1 d D . . . .
H45 H 0.104153 0.312552 0.620020 0.048 Uiso 1 1 calc R U . . .
C46 C 0.1355(3) 0.2231(6) 0.5458(2) 0.0293(10) Uani 1 1 d D . . . .
H46 H 0.179043 0.284647 0.552569 0.035 Uiso 1 1 calc R U . . .
C51 C 0.1229(2) 0.1688(5) 0.36646(19) 0.0220(9) Uani 1 1 d D . . . .
C52 C 0.0521(2) 0.2341(6) 0.3526(2) 0.0253(9) Uani 1 1 d D . . . .
H52 H 0.026201 0.230200 0.383697 0.030 Uiso 1 1 calc R U . . .
C53 C 0.0189(3) 0.3052(8) 0.2934(3) 0.0379(14) Uani 1 1 d D . . . .
H53 H -0.028500 0.352241 0.284967 0.045 Uiso 1 1 calc R U . . .
C54 C 0.0550(3) 0.3071(8) 0.2474(3) 0.0410(15) Uani 1 1 d D . . . .
H54 H 0.032363 0.354262 0.207053 0.049 Uiso 1 1 calc R U . . .
C55 C 0.1248(3) 0.2394(9) 0.2603(3) 0.0399(13) Uani 1 1 d D . . . .
H55 H 0.149200 0.237937 0.228133 0.048 Uiso 1 1 calc R U . . .
C56 C 0.1588(3) 0.1743(8) 0.3196(2) 0.0352(12) Uani 1 1 d D . . . .
H56 H 0.207302 0.132693 0.328369 0.042 Uiso 1 1 calc R U . . .
P3 P 0.33546(12) -0.1111(4) 1.07053(11) 0.0241(5) Uani 0.521(2) 1 d D U P A 1
N4 N 0.3302(4) -0.0414(8) 1.1435(3) 0.0248(14) Uani 0.521(2) 1 d D U P A 1
C101 C 0.2696(4) -0.1227(9) 1.1569(3) 0.0267(15) Uani 0.521(2) 1 d D U P A 1
C102 C 0.2606(5) -0.1533(14) 1.2160(4) 0.037(2) Uani 0.521(2) 1 d D U P A 1
H102 H 0.295739 -0.116023 1.253737 0.044 Uiso 0.521(2) 1 calc R U P A 1
C103 C 0.1992(6) -0.2395(13) 1.2199(4) 0.034(2) Uani 0.521(2) 1 d D U P A 1
H103 H 0.193545 -0.267884 1.260111 0.041 Uiso 0.521(2) 1 calc R U P A 1
C104 C 0.1463(5) -0.2829(12) 1.1632(4) 0.0329(19) Uani 0.521(2) 1 d D U P A 1
H104 H 0.103108 -0.335936 1.165658 0.039 Uiso 0.521(2) 1 calc R U P A 1
C105 C 0.1542(5) -0.2519(11) 1.1036(4) 0.0265(16) Uani 0.521(2) 1 d D U P A 1
H105 H 0.117861 -0.284844 1.065809 0.032 Uiso 0.521(2) 1 calc R U P A 1
C106 C 0.2169(5) -0.1712(13) 1.1006(4) 0.026(2) Uani 0.521(2) 1 d D U P A 1
N5 N 0.2375(3) -0.1336(10) 1.0454(3) 0.0254(14) Uani 0.521(2) 1 d D U P A 1
C111 C 0.3296(7) 0.1271(12) 1.1431(6) 0.022(3) Uani 0.521(2) 1 d D U P A 1
C112 C 0.3149(15) 0.2248(17) 1.1883(9) 0.029(4) Uani 0.521(2) 1 d D U P A 1
H112 H 0.304709 0.181975 1.224896 0.034 Uiso 0.521(2) 1 calc R U P A 1
C113 C 0.3155(11) 0.3907(18) 1.1790(8) 0.034(3) Uani 0.521(2) 1 d D U P A 1
H113 H 0.303257 0.460681 1.208182 0.040 Uiso 0.521(2) 1 calc R U P A 1
C114 C 0.3339(8) 0.4480(14) 1.1279(6) 0.031(2) Uani 0.521(2) 1 d D U P A 1
H114 H 0.336327 0.559212 1.123061 0.037 Uiso 0.521(2) 1 calc R U P A 1
C115 C 0.3495(8) 0.3494(12) 1.0814(6) 0.025(2) Uani 0.521(2) 1 d D U P A 1
H115 H 0.360062 0.392558 1.045066 0.031 Uiso 0.521(2) 1 calc R U P A 1
C116 C 0.3490(12) 0.1900(12) 1.0906(7) 0.024(2) Uani 0.521(2) 1 d D U P A 1
N6 N 0.3593(4) 0.0702(9) 1.0496(3) 0.0269(15) Uani 0.521(2) 1 d D U P A 1
C121 C 0.3968(4) 0.0843(9) 1.0024(3) 0.0255(15) Uani 0.521(2) 1 d D U P A 1
C122 C 0.3725(4) -0.0034(12) 0.9465(4) 0.0299(18) Uani 0.521(2) 1 d D U P A 1
H122 H 0.329399 -0.066579 0.938981 0.036 Uiso 0.521(2) 1 calc R U P A 1
C123 C 0.4112(5) 0.0010(13) 0.9016(4) 0.036(2) Uani 0.521(2) 1 d D U P A 1
H123 H 0.395229 -0.060652 0.863843 0.043 Uiso 0.521(2) 1 calc R U P A 1
C124 C 0.4730(5) 0.0958(13) 0.9123(5) 0.039(2) Uani 0.521(2) 1 d D U P A 1
H124 H 0.499706 0.098981 0.881842 0.047 Uiso 0.521(2) 1 calc R U P A 1
C125 C 0.4962(5) 0.1861(13) 0.9673(5) 0.038(2) Uani 0.521(2) 1 d D U P A 1
H125 H 0.538658 0.251141 0.974061 0.046 Uiso 0.521(2) 1 calc R U P A 1
C126 C 0.4582(5) 0.1830(13) 1.0130(4) 0.034(2) Uani 0.521(2) 1 d D U P A 1
H126 H 0.473708 0.246326 1.050400 0.041 Uiso 0.521(2) 1 calc R U P A 1
C131 C 0.2037(5) -0.2122(14) 0.9858(4) 0.023(3) Uani 0.521(2) 1 d D U P A 1
C132 C 0.2036(5) -0.3762(10) 0.9810(4) 0.0297(17) Uani 0.521(2) 1 d D U P A 1
H132 H 0.225030 -0.439743 1.017524 0.036 Uiso 0.521(2) 1 calc R U P A 1
C133 C 0.1716(5) -0.4444(12) 0.9220(4) 0.0331(19) Uani 0.521(2) 1 d D U P A 1
H133 H 0.172379 -0.556144 0.918458 0.040 Uiso 0.521(2) 1 calc R U P A 1
C134 C 0.1389(5) -0.3573(11) 0.8686(4) 0.0296(18) Uani 0.521(2) 1 d D U P A 1
H134 H 0.115513 -0.408179 0.829208 0.036 Uiso 0.521(2) 1 calc R U P A 1
C135 C 0.1404(12) -0.1911(12) 0.8727(5) 0.025(2) Uani 0.521(2) 1 d D U P A 1
H135 H 0.120488 -0.129420 0.835351 0.030 Uiso 0.521(2) 1 calc R U P A 1
C136 C 0.1713(4) -0.1170(9) 0.9317(3) 0.0228(14) Uani 0.521(2) 1 d D U P A 1
P4 P 0.17759(12) 0.0972(4) 0.94243(10) 0.0229(5) Uani 0.521(2) 1 d D U P A 1
C141 C 0.1173(4) 0.1248(8) 0.9935(3) 0.0223(15) Uani 0.521(2) 1 d D U P A 1
C142 C 0.1378(4) 0.2349(10) 1.0432(3) 0.0230(15) Uani 0.521(2) 1 d D U P A 1
H142 H 0.181521 0.295517 1.049172 0.028 Uiso 0.521(2) 1 calc R U P A 1
C143 C 0.0942(4) 0.2560(10) 1.0842(4) 0.0239(16) Uani 0.521(2) 1 d D U P A 1
H143 H 0.106882 0.335375 1.116201 0.029 Uiso 0.521(2) 1 calc R U P A 1
C144 C 0.0324(5) 0.1621(10) 1.0785(4) 0.0290(18) Uani 0.521(2) 1 d D U P A 1
H144 H 0.005022 0.172272 1.108239 0.035 Uiso 0.521(2) 1 calc R U P A 1
C145 C 0.0111(5) 0.0538(10) 1.0291(4) 0.0297(18) Uani 0.521(2) 1 d D U P A 1
H145 H -0.031611 -0.009376 1.024434 0.036 Uiso 0.521(2) 1 calc R U P A 1
C146 C 0.0526(4) 0.0376(11) 0.9863(4) 0.0271(17) Uani 0.521(2) 1 d D U P A 1
H146 H 0.036547 -0.033889 0.951525 0.032 Uiso 0.521(2) 1 calc R U P A 1
C151 C 0.1243(4) 0.1705(9) 0.8637(3) 0.0270(16) Uani 0.521(2) 1 d D U P A 1
C152 C 0.0541(4) 0.2374(13) 0.8502(4) 0.0302(18) Uani 0.521(2) 1 d D U P A 1
H152 H 0.028957 0.236712 0.881856 0.036 Uiso 0.521(2) 1 calc R U P A 1
C153 C 0.0204(7) 0.305(3) 0.7909(5) 0.033(4) Uani 0.521(2) 1 d D U P A 1
H153 H -0.026553 0.353924 0.783035 0.040 Uiso 0.521(2) 1 calc R U P A 1
C154 C 0.0546(7) 0.302(3) 0.7435(6) 0.040(4) Uani 0.521(2) 1 d D U P A 1
H154 H 0.031723 0.350286 0.703340 0.048 Uiso 0.521(2) 1 calc R U P A 1
C155 C 0.1223(6) 0.2287(18) 0.7547(4) 0.045(3) Uani 0.521(2) 1 d D U P A 1
H155 H 0.145219 0.222754 0.721600 0.053 Uiso 0.521(2) 1 calc R U P A 1
C156 C 0.1571(5) 0.1634(14) 0.8143(4) 0.038(2) Uani 0.521(2) 1 d D U P A 1
H156 H 0.203730 0.113365 0.821543 0.045 Uiso 0.521(2) 1 calc R U P A 1
P3A P 0.33600(17) -0.3084(4) 1.07217(16) 0.0318(7) Uani 0.479(2) 1 d D U P A 2
N4A N 0.3274(5) -0.3690(10) 1.1451(4) 0.033(2) Uani 0.479(2) 1 d D U P A 2
C201 C 0.2667(5) -0.2818(11) 1.1547(4) 0.032(2) Uani 0.479(2) 1 d D U P A 2
C202 C 0.2565(6) -0.2482(17) 1.2131(5) 0.039(3) Uani 0.479(2) 1 d D U P A 2
H202 H 0.291154 -0.282098 1.251702 0.047 Uiso 0.479(2) 1 calc R U P A 2
C203 C 0.1940(7) -0.1633(19) 1.2139(5) 0.042(3) Uani 0.479(2) 1 d D U P A 2
H203 H 0.185224 -0.139674 1.253446 0.050 Uiso 0.479(2) 1 calc R U P A 2
C204 C 0.1443(6) -0.1129(16) 1.1568(5) 0.037(2) Uani 0.479(2) 1 d D U P A 2
H204 H 0.101839 -0.054953 1.158033 0.044 Uiso 0.479(2) 1 calc R U P A 2
C205 C 0.1551(6) -0.1450(16) 1.0983(5) 0.037(2) Uani 0.479(2) 1 d D U P A 2
H205 H 0.121112 -0.109224 1.059686 0.044 Uiso 0.479(2) 1 calc R U P A 2
C206 C 0.2169(6) -0.2307(17) 1.0978(4) 0.034(3) Uani 0.479(2) 1 d D U P A 2
N5A N 0.2388(4) -0.2776(12) 1.0445(3) 0.0329(19) Uani 0.479(2) 1 d D U P A 2
C211 C 0.3241(6) -0.5381(12) 1.1471(5) 0.030(3) Uani 0.479(2) 1 d D U P A 2
C212 C 0.3055(11) -0.6284(18) 1.1919(8) 0.030(3) Uani 0.479(2) 1 d D U P A 2
H212 H 0.293334 -0.580927 1.226765 0.036 Uiso 0.479(2) 1 calc R U P A 2
C213 C 0.3049(17) -0.7952(19) 1.1846(11) 0.034(4) Uani 0.479(2) 1 d D U P A 2
H213 H 0.289695 -0.860490 1.213647 0.040 Uiso 0.479(2) 1 calc R U P A 2
C214 C 0.3259(13) -0.8619(17) 1.1361(9) 0.041(5) Uani 0.479(2) 1 d D U P A 2
H214 H 0.329174 -0.973641 1.134109 0.049 Uiso 0.479(2) 1 calc R U P A 2
C215 C 0.3430(13) -0.7700(15) 1.0888(9) 0.035(4) Uani 0.479(2) 1 d D U P A 2
H215 H 0.353978 -0.817222 1.053304 0.042 Uiso 0.479(2) 1 calc R U P A 2
C216 C 0.3430(10) -0.6094(13) 1.0963(7) 0.032(3) Uani 0.479(2) 1 d D U P A 2
N6A N 0.3583(5) -0.4947(10) 1.0559(4) 0.037(2) Uani 0.479(2) 1 d D U P A 2
C221 C 0.3938(5) -0.5205(11) 1.0082(4) 0.030(2) Uani 0.479(2) 1 d D U P A 2
C222 C 0.3681(6) -0.4416(13) 0.9504(5) 0.035(2) Uani 0.479(2) 1 d D U P A 2
H222 H 0.324686 -0.378953 0.941621 0.042 Uiso 0.479(2) 1 calc R U P A 2
C223 C 0.4065(6) -0.4549(15) 0.9052(5) 0.039(3) Uani 0.479(2) 1 d D U P A 2
H223 H 0.389612 -0.399192 0.865952 0.047 Uiso 0.479(2) 1 calc R U P A 2
C224 C 0.4684(6) -0.5477(15) 0.9170(5) 0.041(3) Uani 0.479(2) 1 d D U P A 2
H224 H 0.495900 -0.551888 0.887090 0.049 Uiso 0.479(2) 1 calc R U P A 2
C225 C 0.4903(6) -0.6349(15) 0.9727(5) 0.038(2) Uani 0.479(2) 1 d D U P A 2
H225 H 0.531355 -0.704199 0.979553 0.045 Uiso 0.479(2) 1 calc R U P A 2
C226 C 0.4535(5) -0.6235(14) 1.0189(5) 0.034(2) Uani 0.479(2) 1 d D U P A 2
H226 H 0.468851 -0.684476 1.056937 0.041 Uiso 0.479(2) 1 calc R U P A 2
C231 C 0.2070(6) -0.2047(15) 0.9839(4) 0.031(4) Uani 0.479(2) 1 d D U P A 2
C232 C 0.2091(7) -0.0417(12) 0.9767(5) 0.039(2) Uani 0.479(2) 1 d D U P A 2
H232 H 0.230271 0.025400 1.012103 0.046 Uiso 0.479(2) 1 calc R U P A 2
C233 C 0.1792(7) 0.0184(15) 0.9162(5) 0.043(3) Uani 0.479(2) 1 d D U P A 2
H233 H 0.180859 0.129237 0.910222 0.052 Uiso 0.479(2) 1 calc R U P A 2
C234 C 0.1472(7) -0.0740(13) 0.8645(5) 0.040(3) Uani 0.479(2) 1 d D U P A 2
H234 H 0.128450 -0.027764 0.823430 0.048 Uiso 0.479(2) 1 calc R U P A 2
C235 C 0.1420(13) -0.2371(14) 0.8722(5) 0.029(3) Uani 0.479(2) 1 d D U P A 2
H235 H 0.118061 -0.301486 0.836601 0.034 Uiso 0.479(2) 1 calc R U P A 2
C236 C 0.1723(6) -0.3052(10) 0.9325(4) 0.030(2) Uani 0.479(2) 1 d D U P A 2
P4A P 0.17541(17) -0.5172(5) 0.94884(15) 0.0321(7) Uani 0.479(2) 1 d D U P A 2
C241 C 0.1121(4) -0.5247(11) 0.9976(4) 0.034(2) Uani 0.479(2) 1 d D U P A 2
C242 C 0.0478(5) -0.4356(14) 0.9846(5) 0.035(2) Uani 0.479(2) 1 d D U P A 2
H242 H 0.034195 -0.369326 0.947954 0.043 Uiso 0.479(2) 1 calc R U P A 2
C243 C 0.0033(6) -0.4430(16) 1.0251(5) 0.040(3) Uani 0.479(2) 1 d D U P A 2
H243 H -0.040305 -0.380782 1.016312 0.048 Uiso 0.479(2) 1 calc R U P A 2
C244 C 0.0224(6) -0.5404(15) 1.0778(5) 0.040(3) Uani 0.479(2) 1 d D U P A 2
H244 H -0.007937 -0.544843 1.105417 0.048 Uiso 0.479(2) 1 calc R U P A 2
C245 C 0.0854(6) -0.6313(18) 1.0905(5) 0.044(3) Uani 0.479(2) 1 d D U P A 2
H245 H 0.098301 -0.698824 1.126767 0.053 Uiso 0.479(2) 1 calc R U P A 2
C246 C 0.1300(6) -0.6245(15) 1.0506(5) 0.037(2) Uani 0.479(2) 1 d D U P A 2
H246 H 0.173041 -0.688208 1.059337 0.045 Uiso 0.479(2) 1 calc R U P A 2
C251 C 0.1230(5) -0.5958(11) 0.8713(4) 0.034(2) Uani 0.479(2) 1 d D U P A 2
C252 C 0.0499(5) -0.6457(18) 0.8553(5) 0.041(3) Uani 0.479(2) 1 d D U P A 2
H252 H 0.022906 -0.637067 0.885515 0.049 Uiso 0.479(2) 1 calc R U P A 2
C253 C 0.0164(8) -0.708(3) 0.7951(6) 0.041(5) Uani 0.479(2) 1 d D U P A 2
H253 H -0.033370 -0.743525 0.784541 0.050 Uiso 0.479(2) 1 calc R U P A 2
C254 C 0.0544(7) -0.720(3) 0.7505(7) 0.046(5) Uani 0.479(2) 1 d D U P A 2
H254 H 0.030199 -0.759143 0.709073 0.055 Uiso 0.479(2) 1 calc R U P A 2
C255 C 0.1276(7) -0.674(2) 0.7659(5) 0.045(3) Uani 0.479(2) 1 d D U P A 2
H255 H 0.154950 -0.688239 0.736337 0.054 Uiso 0.479(2) 1 calc R U P A 2
C256 C 0.1603(6) -0.6058(18) 0.8252(4) 0.040(2) Uani 0.479(2) 1 d D U P A 2
H256 H 0.209135 -0.565345 0.834601 0.048 Uiso 0.479(2) 1 calc R U P A 2
C2S C 0.6496(8) 0.0206(19) 0.6087(6) 0.051(3) Uani 0.616(18) 1 d D U P B 1
H2S1 H 0.654315 -0.082484 0.589978 0.077 Uiso 0.616(18) 1 calc R U P B 1
H2S2 H 0.635329 0.100117 0.574789 0.077 Uiso 0.616(18) 1 calc R U P B 1
H2S3 H 0.697022 0.050109 0.639100 0.077 Uiso 0.616(18) 1 calc R U P B 1
C1S C 0.5927(9) 0.0118(16) 0.6422(9) 0.052(3) Uani 0.616(18) 1 d D U P B 1
H1S1 H 0.544518 -0.018163 0.612010 0.062 Uiso 0.616(18) 1 calc R U P B 1
H1S2 H 0.606471 -0.068381 0.676591 0.062 Uiso 0.616(18) 1 calc R U P B 1
O1S O 0.5879(6) 0.1635(13) 0.6685(5) 0.048(2) Uani 0.616(18) 1 d D U P B 1
C3S C 0.5371(6) 0.1604(17) 0.7060(5) 0.043(3) Uani 0.616(18) 1 d D U P B 1
H3S1 H 0.556431 0.089700 0.743171 0.052 Uiso 0.616(18) 1 calc R U P B 1
H3S2 H 0.489029 0.117846 0.679877 0.052 Uiso 0.616(18) 1 calc R U P B 1
C4S C 0.5264(8) 0.320(2) 0.7285(6) 0.057(4) Uani 0.616(18) 1 d D U P B 1
H4S1 H 0.491718 0.315000 0.753851 0.086 Uiso 0.616(18) 1 calc R U P B 1
H4S2 H 0.573918 0.361239 0.754847 0.086 Uiso 0.616(18) 1 calc R U P B 1
H4S3 H 0.506606 0.389347 0.691637 0.086 Uiso 0.616(18) 1 calc R U P B 1
C2T C 0.6749(13) -0.037(4) 0.6303(14) 0.074(6) Uani 0.384(18) 1 d D U P B 2
H2T1 H 0.679126 -0.134674 0.607629 0.111 Uiso 0.384(18) 1 calc R U P B 2
H2T2 H 0.681080 0.054036 0.604672 0.111 Uiso 0.384(18) 1 calc R U P B 2
H2T3 H 0.713348 -0.034916 0.671558 0.111 Uiso 0.384(18) 1 calc R U P B 2
C1T C 0.6021(14) -0.030(3) 0.6407(15) 0.057(4) Uani 0.384(18) 1 d D U P B 2
H1T1 H 0.563520 -0.034219 0.598882 0.069 Uiso 0.384(18) 1 calc R U P B 2
H1T2 H 0.595796 -0.123195 0.665786 0.069 Uiso 0.384(18) 1 calc R U P B 2
O1T O 0.5927(10) 0.110(2) 0.6735(9) 0.055(3) Uani 0.384(18) 1 d D U P B 2
C3T C 0.5328(10) 0.087(2) 0.6999(9) 0.053(4) Uani 0.384(18) 1 d D U P B 2
H3T1 H 0.544142 -0.003322 0.730051 0.064 Uiso 0.384(18) 1 calc R U P B 2
H3T2 H 0.487439 0.060475 0.665188 0.064 Uiso 0.384(18) 1 calc R U P B 2
C4T C 0.5197(11) 0.229(3) 0.7336(9) 0.056(5) Uani 0.384(18) 1 d D U P B 2
H4T1 H 0.478486 0.210451 0.751167 0.084 Uiso 0.384(18) 1 calc R U P B 2
H4T2 H 0.564237 0.254435 0.768406 0.084 Uiso 0.384(18) 1 calc R U P B 2
H4T3 H 0.507594 0.318164 0.703613 0.084 Uiso 0.384(18) 1 calc R U P B 2
C6S C 0.481(2) -0.258(4) 0.767(2) 0.052(6) Uani 0.362(4) 1 d D U P C 1
H6S1 H 0.522227 -0.271657 0.749152 0.077 Uiso 0.362(4) 1 calc R U P C 1
H6S2 H 0.436095 -0.231877 0.732597 0.077 Uiso 0.362(4) 1 calc R U P C 1
H6S3 H 0.492085 -0.173294 0.798637 0.077 Uiso 0.362(4) 1 calc R U P C 1
C5S C 0.4690(8) -0.406(2) 0.7977(7) 0.040(3) Uani 0.362(4) 1 d D U P C 1
H5S1 H 0.458187 -0.493070 0.765950 0.048 Uiso 0.362(4) 1 calc R U P C 1
H5S2 H 0.514296 -0.434363 0.832130 0.048 Uiso 0.362(4) 1 calc R U P C 1
O2S O 0.4090(6) -0.3884(14) 0.8237(6) 0.043(2) Uani 0.362(4) 1 d D U P C 1
C7S C 0.3972(8) -0.5274(17) 0.8567(8) 0.045(3) Uani 0.362(4) 1 d D U P C 1
H7S1 H 0.441135 -0.546776 0.893719 0.054 Uiso 0.362(4) 1 calc R U P C 1
H7S2 H 0.390869 -0.619462 0.827753 0.054 Uiso 0.362(4) 1 calc R U P C 1
C8S C 0.3312(11) -0.512(3) 0.8794(12) 0.062(5) Uani 0.362(4) 1 d D U P C 1
H8S1 H 0.324864 -0.608841 0.901646 0.093 Uiso 0.362(4) 1 calc R U P C 1
H8S2 H 0.337716 -0.422136 0.908687 0.093 Uiso 0.362(4) 1 calc R U P C 1
H8S3 H 0.287479 -0.494779 0.842760 0.093 Uiso 0.362(4) 1 calc R U P C 1
C6U C 0.470(2) -0.323(5) 0.7803(19) 0.040(6) Uani 0.159(4) 1 d D U P D 3
H6U1 H 0.508533 -0.377165 0.766822 0.061 Uiso 0.159(4) 1 calc R U P D 3
H6U2 H 0.429374 -0.293877 0.742548 0.061 Uiso 0.159(4) 1 calc R U P D 3
H6U3 H 0.490598 -0.227007 0.804039 0.061 Uiso 0.159(4) 1 calc R U P D 3
C5U C 0.4422(17) -0.428(3) 0.8213(16) 0.039(4) Uani 0.159(4) 1 d D U P D 3
H5U1 H 0.422070 -0.524943 0.797569 0.047 Uiso 0.159(4) 1 calc R U P D 3
H5U2 H 0.483379 -0.457981 0.859146 0.047 Uiso 0.159(4) 1 calc R U P D 3
O2U O 0.3859(12) -0.351(2) 0.8417(11) 0.033(4) Uani 0.159(4) 1 d D U P D 3
C7U C 0.363(2) -0.447(4) 0.8865(12) 0.045(5) Uani 0.159(4) 1 d D U P D 3
H7U1 H 0.335918 -0.380357 0.908812 0.054 Uiso 0.159(4) 1 calc R U P D 3
H7U2 H 0.407959 -0.487326 0.918840 0.054 Uiso 0.159(4) 1 calc R U P D 3
C8U C 0.3165(17) -0.582(3) 0.8567(16) 0.032(6) Uani 0.159(4) 1 d D U P D 3
H8U1 H 0.302996 -0.642809 0.889744 0.048 Uiso 0.159(4) 1 calc R U P D 3
H8U2 H 0.271582 -0.543371 0.825318 0.048 Uiso 0.159(4) 1 calc R U P D 3
H8U3 H 0.343688 -0.650436 0.835354 0.048 Uiso 0.159(4) 1 calc R U P D 3
C6T C 0.4709(19) -0.248(3) 0.7713(17) 0.047(4) Uani 0.479(2) 1 d D U P A 2
H6T1 H 0.505266 -0.247038 0.745467 0.071 Uiso 0.479(2) 1 calc R U P A 2
H6T2 H 0.489524 -0.320312 0.807507 0.071 Uiso 0.479(2) 1 calc R U P A 2
H6T3 H 0.422360 -0.284755 0.744961 0.071 Uiso 0.479(2) 1 calc R U P A 2
C5T C 0.4642(6) -0.0882(17) 0.7950(6) 0.043(3) Uani 0.479(2) 1 d D U P A 2
H5T1 H 0.513242 -0.050615 0.821278 0.051 Uiso 0.479(2) 1 calc R U P A 2
H5T2 H 0.445908 -0.014968 0.758575 0.051 Uiso 0.479(2) 1 calc R U P A 2
O2T O 0.4141(4) -0.0906(11) 0.8327(4) 0.0398(19) Uani 0.479(2) 1 d D U P A 2
C7T C 0.4086(7) 0.0620(14) 0.8588(7) 0.046(3) Uani 0.479(2) 1 d D U P A 2
H7T1 H 0.394841 0.140965 0.824022 0.056 Uiso 0.479(2) 1 calc R U P A 2
H7T2 H 0.457111 0.092448 0.888404 0.056 Uiso 0.479(2) 1 calc R U P A 2
C8T C 0.3522(8) 0.060(2) 0.8937(8) 0.056(4) Uani 0.479(2) 1 d D U P A 2
H8T1 H 0.348978 0.165392 0.911393 0.085 Uiso 0.479(2) 1 calc R U P A 2
H8T2 H 0.304141 0.031427 0.864188 0.085 Uiso 0.479(2) 1 calc R U P A 2
H8T3 H 0.366297 -0.017001 0.928452 0.085 Uiso 0.479(2) 1 calc R U P A 2
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'
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'
P P 0.1023 0.0942 '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
N3 P1 N1 91.54(17) . . ?
N3 P1 N2 110.55(18) . . ?
N1 P1 N2 89.18(16) . . ?
C11 N1 C1 116.9(4) . . ?
C11 N1 P1 110.1(3) . . ?
C1 N1 P1 107.1(3) . . ?
C2 C1 C6 121.4(4) . . ?
C2 C1 N1 127.2(4) . . ?
C6 C1 N1 111.4(3) . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 N2 112.9(3) . . ?
C5 C6 N2 126.9(4) . . ?
C6 N2 C31 120.6(4) . . ?
C6 N2 P1 106.4(3) . . ?
C31 N2 P1 119.2(3) . . ?
C12 C11 C16 120.4(4) . . ?
C12 C11 N1 127.6(4) . . ?
C16 C11 N1 112.0(4) . . ?
C11 C12 C13 118.3(5) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.7(5) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 117.8(5) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 N3 127.0(4) . . ?
C11 C16 N3 111.5(4) . . ?
C16 N3 C21 126.2(3) . . ?
C16 N3 P1 112.5(3) . . ?
C21 N3 P1 121.0(3) . . ?
C22 C21 C26 120.4(4) . . ?
C22 C21 N3 119.1(4) . . ?
C26 C21 N3 120.4(4) . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 118.9(5) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C32 C31 C36 120.8(4) . . ?
C32 C31 N2 121.6(4) . . ?
C36 C31 N2 117.5(4) . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 118.2(4) . . ?
C35 C36 P2 125.0(3) . . ?
C31 C36 P2 116.7(3) . . ?
C41 P2 C51 104.73(19) . . ?
C41 P2 C36 100.34(19) . . ?
C51 P2 C36 101.02(19) . . ?
C42 C41 C46 120.1(4) . . ?
C42 C41 P2 122.9(3) . . ?
C46 C41 P2 116.9(3) . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.2(5) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.9(5) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 118.9(5) . . ?
C45 C46 H46 120.6 . . ?
C41 C46 H46 120.6 . . ?
C56 C51 C52 118.2(4) . . ?
C56 C51 P2 116.8(3) . . ?
C52 C51 P2 124.6(3) . . ?
C51 C52 C53 120.7(4) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.7(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C51 120.9(4) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
N6 P3 N4 91.9(3) . . ?
N6 P3 N5 110.4(4) . . ?
N4 P3 N5 89.1(3) . . ?
C111 N4 C101 118.2(7) . . ?
C111 N4 P3 109.8(6) . . ?
C101 N4 P3 107.0(5) . . ?
C102 C101 C106 121.2(7) . . ?
C102 C101 N4 127.5(7) . . ?
C106 C101 N4 111.3(6) . . ?
C101 C102 C103 119.4(8) . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C104 C103 C102 118.4(8) . . ?
C104 C103 H103 120.8 . . ?
C102 C103 H103 120.8 . . ?
C105 C104 C103 122.8(8) . . ?
C105 C104 H104 118.6 . . ?
C103 C104 H104 118.6 . . ?
C104 C105 C106 118.1(7) . . ?
C104 C105 H105 121.0 . . ?
C106 C105 H105 121.0 . . ?
C105 C106 C101 120.0(7) . . ?
C105 C106 N5 127.4(7) . . ?
C101 C106 N5 112.6(6) . . ?
C106 N5 C131 120.8(7) . . ?
C106 N5 P3 106.5(5) . . ?
C131 N5 P3 118.3(5) . . ?
C112 C111 C116 121.0(10) . . ?
C112 C111 N4 126.8(10) . . ?
C116 C111 N4 112.2(8) . . ?
C111 C112 C113 118.5(12) . . ?
C111 C112 H112 120.7 . . ?
C113 C112 H112 120.7 . . ?
C114 C113 C112 119.2(12) . . ?
C114 C113 H113 120.4 . . ?
C112 C113 H113 120.4 . . ?
C113 C114 C115 122.8(10) . . ?
C113 C114 H114 118.6 . . ?
C115 C114 H114 118.6 . . ?
C116 C115 C114 117.8(9) . . ?
C116 C115 H115 121.1 . . ?
C114 C115 H115 121.1 . . ?
C115 C116 N6 127.6(9) . . ?
C115 C116 C111 120.6(9) . . ?
N6 C116 C111 111.6(8) . . ?
C116 N6 C121 126.7(7) . . ?
C116 N6 P3 112.4(6) . . ?
C121 N6 P3 120.1(5) . . ?
C122 C121 C126 120.7(7) . . ?
C122 C121 N6 119.3(6) . . ?
C126 C121 N6 120.0(6) . . ?
C123 C122 C121 120.2(7) . . ?
C123 C122 H122 119.9 . . ?
C121 C122 H122 119.9 . . ?
C124 C123 C122 119.5(8) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C123 C124 C125 120.3(8) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 H124 119.9 . . ?
C124 C125 C126 121.0(8) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C121 C126 C125 118.2(8) . . ?
C121 C126 H126 120.9 . . ?
C125 C126 H126 120.9 . . ?
C132 C131 C136 120.9(8) . . ?
C132 C131 N5 121.4(8) . . ?
C136 C131 N5 117.7(9) . . ?
C133 C132 C131 118.6(8) . . ?
C133 C132 H132 120.7 . . ?
C131 C132 H132 120.7 . . ?
C134 C133 C132 122.5(9) . . ?
C134 C133 H133 118.7 . . ?
C132 C133 H133 118.7 . . ?
C133 C134 C135 119.3(8) . . ?
C133 C134 H134 120.4 . . ?
C135 C134 H134 120.4 . . ?
C136 C135 C134 120.1(9) . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 118.5(8) . . ?
C135 C136 P4 123.9(6) . . ?
C131 C136 P4 117.5(6) . . ?
C136 P4 C151 102.6(3) . . ?
C136 P4 C141 100.1(3) . . ?
C151 P4 C141 105.2(3) . . ?
C142 C141 C146 118.3(6) . . ?
C142 C141 P4 118.6(5) . . ?
C146 C141 P4 123.1(5) . . ?
C141 C142 C143 120.2(6) . . ?
C141 C142 H142 119.9 . . ?
C143 C142 H142 119.9 . . ?
C144 C143 C142 120.7(7) . . ?
C144 C143 H143 119.7 . . ?
C142 C143 H143 119.7 . . ?
C145 C144 C143 119.6(7) . . ?
C145 C144 H144 120.2 . . ?
C143 C144 H144 120.2 . . ?
C144 C145 C146 119.8(7) . . ?
C144 C145 H145 120.1 . . ?
C146 C145 H145 120.1 . . ?
C145 C146 C141 121.3(7) . . ?
C145 C146 H146 119.3 . . ?
C141 C146 H146 119.3 . . ?
C152 C151 C156 117.8(6) . . ?
C152 C151 P4 124.3(5) . . ?
C156 C151 P4 117.8(5) . . ?
C153 C152 C151 120.7(8) . . ?
C153 C152 H152 119.6 . . ?
C151 C152 H152 119.6 . . ?
C154 C153 C152 120.6(10) . . ?
C154 C153 H153 119.7 . . ?
C152 C153 H153 119.7 . . ?
C153 C154 C155 119.5(11) . . ?
C153 C154 H154 120.2 . . ?
C155 C154 H154 120.2 . . ?
C154 C155 C156 120.3(9) . . ?
C154 C155 H155 119.9 . . ?
C156 C155 H155 119.9 . . ?
C155 C156 C151 120.8(8) . . ?
C155 C156 H156 119.6 . . ?
C151 C156 H156 119.6 . . ?
N6A P3A N4A 90.8(4) . . ?
N6A P3A N5A 111.1(5) . . ?
N4A P3A N5A 89.4(4) . . ?
C201 N4A C211 117.8(7) . . ?
C201 N4A P3A 106.3(6) . . ?
C211 N4A P3A 109.9(6) . . ?
C202 C201 C206 121.5(8) . . ?
C202 C201 N4A 125.5(8) . . ?
C206 C201 N4A 112.9(7) . . ?
C201 C202 C203 118.2(9) . . ?
C201 C202 H202 120.9 . . ?
C203 C202 H202 120.9 . . ?
C202 C203 C204 120.0(10) . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C205 C204 C203 121.8(9) . . ?
C205 C204 H204 119.1 . . ?
C203 C204 H204 119.1 . . ?
C206 C205 C204 117.9(9) . . ?
C206 C205 H205 121.0 . . ?
C204 C205 H205 121.0 . . ?
C205 C206 C201 120.6(8) . . ?
C205 C206 N5A 127.8(8) . . ?
C201 C206 N5A 111.6(7) . . ?
C206 N5A C231 120.3(8) . . ?
C206 N5A P3A 106.6(6) . . ?
C231 N5A P3A 119.4(6) . . ?
C212 C211 C216 120.6(9) . . ?
C212 C211 N4A 127.0(10) . . ?
C216 C211 N4A 112.5(9) . . ?
C211 C212 C213 118.0(12) . . ?
C211 C212 H212 121.0 . . ?
C213 C212 H212 121.0 . . ?
C214 C213 C212 120.4(14) . . ?
C214 C213 H213 119.8 . . ?
C212 C213 H213 119.8 . . ?
C213 C214 C215 121.9(12) . . ?
C213 C214 H214 119.1 . . ?
C215 C214 H214 119.1 . . ?
C216 C215 C214 116.9(12) . . ?
C216 C215 H215 121.5 . . ?
C214 C215 H215 121.5 . . ?
C215 C216 N6A 127.3(11) . . ?
C215 C216 C211 122.1(10) . . ?
N6A C216 C211 110.5(8) . . ?
C216 N6A C221 126.2(7) . . ?
C216 N6A P3A 113.7(6) . . ?
C221 N6A P3A 119.9(6) . . ?
C222 C221 C226 120.3(8) . . ?
C222 C221 N6A 119.0(7) . . ?
C226 C221 N6A 120.7(7) . . ?
C221 C222 C223 119.5(9) . . ?
C221 C222 H222 120.2 . . ?
C223 C222 H222 120.2 . . ?
C224 C223 C222 120.6(9) . . ?
C224 C223 H223 119.7 . . ?
C222 C223 H223 119.7 . . ?
C223 C224 C225 119.3(9) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C224 C225 C226 121.4(9) . . ?
C224 C225 H225 119.3 . . ?
C226 C225 H225 119.3 . . ?
C225 C226 C221 118.5(8) . . ?
C225 C226 H226 120.8 . . ?
C221 C226 H226 120.8 . . ?
C232 C231 C236 122.0(9) . . ?
C232 C231 N5A 121.1(9) . . ?
C236 C231 N5A 116.9(10) . . ?
C233 C232 C231 117.3(10) . . ?
C233 C232 H232 121.4 . . ?
C231 C232 H232 121.4 . . ?
C234 C233 C232 123.0(11) . . ?
C234 C233 H233 118.5 . . ?
C232 C233 H233 118.5 . . ?
C233 C234 C235 119.8(10) . . ?
C233 C234 H234 120.1 . . ?
C235 C234 H234 120.1 . . ?
C234 C235 C236 119.7(10) . . ?
C234 C235 H235 120.1 . . ?
C236 C235 H235 120.1 . . ?
C235 C236 C231 118.1(9) . . ?
C235 C236 P4A 124.7(7) . . ?
C231 C236 P4A 117.1(7) . . ?
C251 P4A C236 101.5(4) . . ?
C251 P4A C241 105.1(4) . . ?
C236 P4A C241 99.2(4) . . ?
C242 C241 C246 119.0(7) . . ?
C242 C241 P4A 123.2(6) . . ?
C246 C241 P4A 117.8(6) . . ?
C241 C242 C243 120.2(8) . . ?
C241 C242 H242 119.9 . . ?
C243 C242 H242 119.9 . . ?
C244 C243 C242 120.1(9) . . ?
C244 C243 H243 120.0 . . ?
C242 C243 H243 120.0 . . ?
C243 C244 C245 120.1(9) . . ?
C243 C244 H244 119.9 . . ?
C245 C244 H244 119.9 . . ?
C244 C245 C246 120.1(9) . . ?
C244 C245 H245 119.9 . . ?
C246 C245 H245 119.9 . . ?
C245 C246 C241 120.5(8) . . ?
C245 C246 H246 119.7 . . ?
C241 C246 H246 119.7 . . ?
C252 C251 C256 118.6(8) . . ?
C252 C251 P4A 125.1(7) . . ?
C256 C251 P4A 116.3(6) . . ?
C253 C252 C251 119.8(9) . . ?
C253 C252 H252 120.1 . . ?
C251 C252 H252 120.1 . . ?
C254 C253 C252 120.8(12) . . ?
C254 C253 H253 119.6 . . ?
C252 C253 H253 119.6 . . ?
C253 C254 C255 120.3(11) . . ?
C253 C254 H254 119.8 . . ?
C255 C254 H254 119.8 . . ?
C254 C255 C256 118.9(10) . . ?
C254 C255 H255 120.5 . . ?
C256 C255 H255 120.5 . . ?
C255 C256 C251 121.3(9) . . ?
C255 C256 H256 119.4 . . ?
C251 C256 H256 119.4 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O1S C1S C2S 107.4(10) . . ?
O1S C1S H1S1 110.2 . . ?
C2S C1S H1S1 110.2 . . ?
O1S C1S H1S2 110.2 . . ?
C2S C1S H1S2 110.2 . . ?
H1S1 C1S H1S2 108.5 . . ?
C1S O1S C3S 110.3(9) . . ?
O1S C3S C4S 110.8(9) . . ?
O1S C3S H3S1 109.5 . . ?
C4S C3S H3S1 109.5 . . ?
O1S C3S H3S2 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 108.1 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
O1T C1T C2T 112.1(14) . . ?
O1T C1T H1T1 109.2 . . ?
C2T C1T H1T1 109.2 . . ?
O1T C1T H1T2 109.2 . . ?
C2T C1T H1T2 109.2 . . ?
H1T1 C1T H1T2 107.9 . . ?
C1T O1T C3T 108.8(13) . . ?
O1T C3T C4T 111.1(13) . . ?
O1T C3T H3T1 109.4 . . ?
C4T C3T H3T1 109.4 . . ?
O1T C3T H3T2 109.4 . . ?
C4T C3T H3T2 109.4 . . ?
H3T1 C3T H3T2 108.0 . . ?
C3T C4T H4T1 109.5 . . ?
C3T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C3T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
O2S C5S C6S 109.9(14) . . ?
O2S C5S H5S1 109.7 . . ?
C6S C5S H5S1 109.7 . . ?
O2S C5S H5S2 109.7 . . ?
C6S C5S H5S2 109.7 . . ?
H5S1 C5S H5S2 108.2 . . ?
C5S O2S C7S 112.1(12) . . ?
O2S C7S C8S 111.7(13) . . ?
O2S C7S H7S1 109.3 . . ?
C8S C7S H7S1 109.3 . . ?
O2S C7S H7S2 109.3 . . ?
C8S C7S H7S2 109.3 . . ?
H7S1 C7S H7S2 107.9 . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C5U C6U H6U1 109.5 . . ?
C5U C6U H6U2 109.5 . . ?
H6U1 C6U H6U2 109.5 . . ?
C5U C6U H6U3 109.5 . . ?
H6U1 C6U H6U3 109.5 . . ?
H6U2 C6U H6U3 109.5 . . ?
O2U C5U C6U 110.7(17) . . ?
O2U C5U H5U1 109.5 . . ?
C6U C5U H5U1 109.5 . . ?
O2U C5U H5U2 109.5 . . ?
C6U C5U H5U2 109.5 . . ?
H5U1 C5U H5U2 108.1 . . ?
C5U O2U C7U 111.1(17) . . ?
O2U C7U C8U 113.5(17) . . ?
O2U C7U H7U1 108.9 . . ?
C8U C7U H7U1 108.9 . . ?
O2U C7U H7U2 108.9 . . ?
C8U C7U H7U2 108.9 . . ?
H7U1 C7U H7U2 107.7 . . ?
C7U C8U H8U1 109.5 . . ?
C7U C8U H8U2 109.5 . . ?
H8U1 C8U H8U2 109.5 . . ?
C7U C8U H8U3 109.5 . . ?
H8U1 C8U H8U3 109.5 . . ?
H8U2 C8U H8U3 109.5 . . ?
C5T C6T H6T1 109.5 . . ?
C5T C6T H6T2 109.5 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 109.5 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 109.5 . . ?
O2T C5T C6T 109.4(11) . . ?
O2T C5T H5T1 109.8 . . ?
C6T C5T H5T1 109.8 . . ?
O2T C5T H5T2 109.8 . . ?
C6T C5T H5T2 109.8 . . ?
H5T1 C5T H5T2 108.2 . . ?
C7T O2T C5T 110.9(9) . . ?
O2T C7T C8T 110.2(10) . . ?
O2T C7T H7T1 109.6 . . ?
C8T C7T H7T1 109.6 . . ?
O2T C7T H7T2 109.6 . . ?
C8T C7T H7T2 109.6 . . ?
H7T1 C7T H7T2 108.1 . . ?
C7T C8T H8T1 109.5 . . ?
C7T C8T H8T2 109.5 . . ?
H8T1 C8T H8T2 109.5 . . ?
C7T C8T H8T3 109.5 . . ?
H8T1 C8T H8T3 109.5 . . ?
H8T2 C8T H8T3 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
P1 N3 1.696(3) . ?
P1 N1 1.733(3) . ?
P1 N2 1.782(3) . ?
N1 C11 1.426(5) . ?
N1 C1 1.437(5) . ?
C1 C2 1.381(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.395(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.408(5) . ?
N2 C31 1.425(5) . ?
C11 C12 1.380(6) . ?
C11 C16 1.405(6) . ?
C12 C13 1.423(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 N3 1.410(5) . ?
N3 C21 1.423(5) . ?
C21 C22 1.389(5) . ?
C21 C26 1.392(5) . ?
C22 C23 1.390(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.390(6) . ?
C31 C36 1.420(6) . ?
C32 C33 1.394(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(6) . ?
C35 H35 0.9500 . ?
C36 P2 1.836(4) . ?
P2 C41 1.828(4) . ?
P2 C51 1.835(4) . ?
C41 C42 1.397(5) . ?
C41 C46 1.399(5) . ?
C42 C43 1.393(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.390(5) . ?
C51 C52 1.400(5) . ?
C52 C53 1.400(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
P3 N6 1.701(7) . ?
P3 N4 1.734(7) . ?
P3 N5 1.784(6) . ?
N4 C111 1.428(11) . ?
N4 C101 1.442(8) . ?
C101 C102 1.379(9) . ?
C101 C106 1.402(9) . ?
C102 C103 1.397(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(11) . ?
C103 H103 0.9500 . ?
C104 C105 1.383(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.389(9) . ?
C105 H105 0.9500 . ?
C106 N5 1.412(8) . ?
N5 C131 1.437(9) . ?
C111 C112 1.379(11) . ?
C111 C116 1.411(10) . ?
C112 C113 1.421(12) . ?
C112 H112 0.9500 . ?
C113 C114 1.357(12) . ?
C113 H113 0.9500 . ?
C114 C115 1.413(11) . ?
C114 H114 0.9500 . ?
C115 C116 1.365(11) . ?
C115 H115 0.9500 . ?
C116 N6 1.407(10) . ?
N6 C121 1.421(8) . ?
C121 C122 1.390(8) . ?
C121 C126 1.395(8) . ?
C122 C123 1.389(9) . ?
C122 H122 0.9500 . ?
C123 C124 1.382(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.385(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.396(9) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.393(12) . ?
C131 C136 1.416(10) . ?
C132 C133 1.382(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.368(11) . ?
C133 H133 0.9500 . ?
C134 C135 1.409(10) . ?
C134 H134 0.9500 . ?
C135 C136 1.401(10) . ?
C135 H135 0.9500 . ?
C136 P4 1.829(8) . ?
P4 C151 1.832(7) . ?
P4 C141 1.835(6) . ?
C141 C142 1.399(7) . ?
C141 C146 1.399(7) . ?
C142 C143 1.400(8) . ?
C142 H142 0.9500 . ?
C143 C144 1.390(8) . ?
C143 H143 0.9500 . ?
C144 C145 1.384(8) . ?
C144 H144 0.9500 . ?
C145 C146 1.399(8) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C152 1.396(8) . ?
C151 C156 1.399(8) . ?
C152 C153 1.391(9) . ?
C152 H152 0.9500 . ?
C153 C154 1.376(9) . ?
C153 H153 0.9500 . ?
C154 C155 1.382(10) . ?
C154 H154 0.9500 . ?
C155 C156 1.393(8) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
P3A N6A 1.698(8) . ?
P3A N4A 1.731(8) . ?
P3A N5A 1.781(7) . ?
N4A C201 1.434(9) . ?
N4A C211 1.434(11) . ?
C201 C202 1.379(10) . ?
C201 C206 1.391(10) . ?
C202 C203 1.389(11) . ?
C202 H202 0.9500 . ?
C203 C204 1.394(11) . ?
C203 H203 0.9500 . ?
C204 C205 1.383(10) . ?
C204 H204 0.9500 . ?
C205 C206 1.380(10) . ?
C205 H205 0.9500 . ?
C206 N5A 1.408(9) . ?
N5A C231 1.426(10) . ?
C211 C212 1.370(10) . ?
C211 C216 1.403(10) . ?
C212 C213 1.421(12) . ?
C212 H212 0.9500 . ?
C213 C214 1.364(12) . ?
C213 H213 0.9500 . ?
C214 C215 1.407(12) . ?
C214 H214 0.9500 . ?
C215 C216 1.370(11) . ?
C215 H215 0.9500 . ?
C216 N6A 1.399(10) . ?
N6A C221 1.418(9) . ?
C221 C222 1.387(9) . ?
C221 C226 1.394(9) . ?
C222 C223 1.395(9) . ?
C222 H222 0.9500 . ?
C223 C224 1.372(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.382(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.392(9) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.392(12) . ?
C231 C236 1.409(10) . ?
C232 C233 1.376(11) . ?
C232 H232 0.9500 . ?
C233 C234 1.363(11) . ?
C233 H233 0.9500 . ?
C234 C235 1.398(11) . ?
C234 H234 0.9500 . ?
C235 C236 1.401(10) . ?
C235 H235 0.9500 . ?
C236 P4A 1.828(8) . ?
P4A C251 1.822(7) . ?
P4A C241 1.828(7) . ?
C241 C242 1.389(8) . ?
C241 C246 1.394(8) . ?
C242 C243 1.396(9) . ?
C242 H242 0.9500 . ?
C243 C244 1.378(9) . ?
C243 H243 0.9500 . ?
C244 C245 1.380(9) . ?
C244 H244 0.9500 . ?
C245 C246 1.385(9) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C252 1.392(8) . ?
C251 C256 1.397(8) . ?
C252 C253 1.390(10) . ?
C252 H252 0.9500 . ?
C253 C254 1.377(9) . ?
C253 H253 0.9500 . ?
C254 C255 1.384(10) . ?
C254 H254 0.9500 . ?
C255 C256 1.389(9) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C2S C1S 1.475(12) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C1S O1S 1.421(10) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
O1S C3S 1.439(9) . ?
C3S C4S 1.471(12) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C2T C1T 1.464(15) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
C1T O1T 1.423(13) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
O1T C3T 1.433(12) . ?
C3T C4T 1.475(14) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 0.9800 . ?
C6S C5S 1.471(17) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C5S O2S 1.422(12) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
O2S C7S 1.434(12) . ?
C7S C8S 1.480(14) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C6U C5U 1.468(16) . ?
C6U H6U1 0.9800 . ?
C6U H6U2 0.9800 . ?
C6U H6U3 0.9800 . ?
C5U O2U 1.427(14) . ?
C5U H5U1 0.9900 . ?
C5U H5U2 0.9900 . ?
O2U C7U 1.430(14) . ?
C7U C8U 1.480(15) . ?
C7U H7U1 0.9900 . ?
C7U H7U2 0.9900 . ?
C8U H8U1 0.9800 . ?
C8U H8U2 0.9800 . ?
C8U H8U3 0.9800 . ?
C6T C5T 1.472(16) . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 0.9800 . ?
C5T O2T 1.431(10) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
O2T C7T 1.430(11) . ?
C7T C8T 1.486(13) . ?
C7T H7T1 0.9900 . ?
C7T H7T2 0.9900 . ?
C8T H8T1 0.9800 . ?
C8T H8T2 0.9800 . ?
C8T H8T3 0.9800 . ?
