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#$Date: 2024-02-04 13:25:29 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570426.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_1570426
loop_
_publ_author_name
'Chen, Yusheng'
'Kuvayskaya, Anastasia'
'Pink, Maren'
'Sellinger, Alan'
'Flood, Amar H.'
_publ_section_title
;
 A library of vinyl phosphonate anions dimerize with cyanostars, form
 supramolecular polymers and undergo statistical sorting.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              389
_journal_page_last               398
_journal_paper_doi               10.1039/d3sc03685e
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety
'C65 H65 N5, C17 H16 O3 P, C16 H36 N, 1.5(C6 H14)'
_chemical_formula_sum            'C107 H138 N6 O3 P'
_chemical_formula_weight         1587.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-18 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                98.989(2)
_cell_angle_beta                 107.266(2)
_cell_angle_gamma                97.797(2)
_cell_formula_units_Z            2
_cell_length_a                   15.9708(14)
_cell_length_b                   16.8532(14)
_cell_length_c                   19.6348(16)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.31
_cell_volume                     4891.0(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2019)'
_computing_data_collection       'BIS v6.2.14 (Bruker_AXS, 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_molecular_graphics
;
C. B. Hübschle, G. M. Sheldrick and B. Dittrich
"ShelXle: a Qt graphical user interface for SHELXL"
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX4 v2021.6-RC4 (Bruker AXS, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
'1 deg frames, 50 and 2 s, 5 cm detector distance'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            185443
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.088
_diffrn_reflns_theta_max         25.088
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke,
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination"
J. Appl. Cryst. (2015), 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             1722
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.753
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         17340
_refine_ls_number_restraints     3352
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0924
_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)+(0.1656P)²+4.6390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.3030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11473
_reflns_number_total             17340
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03685e2.cif
_cod_data_source_block           22005
_cod_depositor_comments
'Adding full bibliography for 1570426--1570428.cif.'
_cod_database_code               1570426
_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   0.983
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1S C 1.0111(4) 0.1381(4) 0.9460(3) 0.1130(19) Uani 1 1 d D U . . .
H1SA H 0.987090 0.180577 0.921702 0.170 Uiso 1 1 calc R U . . .
H1SB H 1.057343 0.163795 0.992655 0.170 Uiso 1 1 calc R U . . .
H1SC H 0.962810 0.102884 0.954699 0.170 Uiso 1 1 calc R U . . .
C2S C 1.0513(5) 0.0868(4) 0.8979(4) 0.119(2) Uani 1 1 d D U . . .
H2SA H 1.005239 0.064625 0.849584 0.143 Uiso 1 1 calc R U . . .
H2SB H 1.100848 0.122696 0.890404 0.143 Uiso 1 1 calc R U . . .
C3S C 1.0850(5) 0.0192(4) 0.9273(3) 0.119(2) Uani 1 1 d D U . . .
H3SA H 1.034809 -0.015398 0.935052 0.142 Uiso 1 1 calc R U . . .
H3SB H 1.129905 0.042526 0.975963 0.142 Uiso 1 1 calc R U . . .
C4S C 1.1259(6) -0.0347(5) 0.8860(4) 0.137(3) Uani 1 1 d D U . . .
H4SA H 1.079598 -0.061008 0.838674 0.164 Uiso 1 1 calc R U . . .
H4SB H 1.173234 0.000379 0.875187 0.164 Uiso 1 1 calc R U . . .
C5S C 1.1644(9) -0.0983(6) 0.9170(5) 0.194(4) Uani 1 1 d D U . . .
H5SA H 1.119060 -0.131317 0.931635 0.232 Uiso 1 1 calc R U . . .
H5SB H 1.214922 -0.072402 0.961916 0.232 Uiso 1 1 calc R U . . .
C6S C 1.1982(9) -0.1559(7) 0.8683(6) 0.222(6) Uani 1 1 d D U . . .
H6SA H 1.245705 -0.178768 0.898504 0.333 Uiso 1 1 calc R U . . .
H6SB H 1.221716 -0.125670 0.837019 0.333 Uiso 1 1 calc R U . . .
H6SC H 1.148872 -0.200432 0.837843 0.333 Uiso 1 1 calc R U . . .
C7S C 0.577(3) 0.162(2) -0.033(2) 0.160(7) Uani 0.5 1 d D U P A -1
H7SA H 0.554232 0.191429 -0.071662 0.240 Uiso 0.5 1 d R U P A -1
H7SB H 0.632193 0.145519 -0.035519 0.240 Uiso 0.5 1 d R U P A -1
H7SC H 0.587842 0.197771 0.014677 0.240 Uiso 0.5 1 d R U P A -1
C8S C 0.504(4) 0.083(3) -0.042(3) 0.161(7) Uani 0.5 1 d D U P A -1
H8SA H 0.451430 0.101041 -0.032267 0.194 Uiso 0.5 1 calc R U P A -1
H8SB H 0.484603 0.052483 -0.092718 0.194 Uiso 0.5 1 calc R U P A -1
C9S C 0.534(4) 0.025(3) 0.007(3) 0.145(7) Uani 0.5 1 d D U P A -1
H9SA H 0.558999 0.057537 0.057575 0.174 Uiso 0.5 1 calc R U P A -1
H9SB H 0.583700 0.004259 -0.005521 0.174 Uiso 0.5 1 calc R U P A -1
C10S C 0.468(4) -0.046(3) 0.006(3) 0.145(7) Uani 0.5 1 d D U P A -1
H10A H 0.419799 -0.024871 0.021160 0.174 Uiso 0.5 1 calc R U P A -1
H10B H 0.440194 -0.076465 -0.045210 0.174 Uiso 0.5 1 calc R U P A -1
C11S C 0.498(4) -0.104(3) 0.050(3) 0.161(7) Uani 0.5 1 d D U P A -1
H11G H 0.525970 -0.072088 0.100363 0.194 Uiso 0.5 1 calc R U P A -1
H11H H 0.546132 -0.123483 0.034300 0.194 Uiso 0.5 1 calc R U P A -1
C12S C 0.437(3) -0.182(3) 0.055(2) 0.160(7) Uani 0.5 1 d D U P A -1
H12G H 0.374657 -0.183001 0.028189 0.240 Uiso 0.5 1 d R U P A -1
H12H H 0.443511 -0.181561 0.106701 0.240 Uiso 0.5 1 d R U P A -1
H12I H 0.455385 -0.231335 0.034870 0.240 Uiso 0.5 1 d R U P A -1
C1 C 0.7357(4) 0.5605(3) 0.4070(3) 0.0457(10) Uani 0.6030(15) 1 d D . P B 1
H1 H 0.701527 0.551730 0.438264 0.055 Uiso 0.6030(15) 1 calc R U P B 1
C2 C 0.8031(5) 0.6258(4) 0.4346(3) 0.0444(12) Uani 0.6030(15) 1 d D . P B 1
C3 C 0.8731(5) 0.6399(6) 0.4027(6) 0.047(2) Uani 0.6030(15) 1 d D . P B 1
N1 N 0.9325(5) 0.6643(6) 0.3866(6) 0.088(2) Uani 0.6030(15) 1 d D . P B 1
C4 C 0.8234(4) 0.6803(4) 0.5080(3) 0.0412(12) Uani 0.6030(15) 1 d D . P B 1
C5 C 0.7811(4) 0.6583(3) 0.5561(3) 0.0414(12) Uani 0.6030(15) 1 d D . P B 1
H5 H 0.739216 0.608193 0.542741 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C6 C 0.7992(4) 0.7089(4) 0.6241(4) 0.0403(12) Uani 0.6030(15) 1 d D . P B 1
C7 C 0.8588(7) 0.7835(7) 0.6425(4) 0.0419(18) Uani 0.6030(15) 1 d D . P B 1
H7 H 0.869184 0.818748 0.688196 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C8 C 0.9025(15) 0.8075(10) 0.5970(9) 0.0451(10) Uani 0.6030(15) 1 d D . P B 1
C9 C 0.8856(6) 0.7539(6) 0.5288(6) 0.0421(19) Uani 0.6030(15) 1 d D . P B 1
H9 H 0.916959 0.768359 0.496895 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C10 C 0.9692(8) 0.8883(6) 0.6153(6) 0.0492(11) Uani 0.6030(15) 1 d D . P B 1
C11 C 0.9539(9) 0.9523(6) 0.6722(5) 0.070(2) Uani 0.6030(15) 1 d D . P B 1
H11A H 0.993386 1.004674 0.678474 0.105 Uiso 0.6030(15) 1 calc R U P B 1
H11B H 0.966923 0.934375 0.718706 0.105 Uiso 0.6030(15) 1 calc R U P B 1
H11C H 0.891499 0.959046 0.655842 0.105 Uiso 0.6030(15) 1 calc R U P B 1
C12 C 1.0633(10) 0.8707(13) 0.6473(8) 0.076(3) Uani 0.6030(15) 1 d D . P B 1
H12A H 1.106954 0.922253 0.664223 0.114 Uiso 0.6030(15) 1 calc R U P B 1
H12B H 1.077494 0.834823 0.609607 0.114 Uiso 0.6030(15) 1 calc R U P B 1
H12C H 1.065399 0.843691 0.688319 0.114 Uiso 0.6030(15) 1 calc R U P B 1
C13 C 0.9643(6) 0.9243(5) 0.5478(4) 0.0690(17) Uani 0.6030(15) 1 d D . P B 1
H13A H 1.012721 0.971881 0.560306 0.103 Uiso 0.6030(15) 1 calc R U P B 1
H13B H 0.906609 0.941157 0.530356 0.103 Uiso 0.6030(15) 1 calc R U P B 1
H13C H 0.970299 0.882855 0.509474 0.103 Uiso 0.6030(15) 1 calc R U P B 1
C14 C 0.7488(4) 0.6794(3) 0.6691(3) 0.0429(10) Uani 0.6030(15) 1 d D . P B 1
H14 H 0.693606 0.642905 0.643095 0.051 Uiso 0.6030(15) 1 calc R U P B 1
C15 C 0.7689(4) 0.6962(4) 0.7420(3) 0.0433(11) Uani 0.6030(15) 1 d D . P B 1
C16 C 0.849(3) 0.753(4) 0.7872(9) 0.056(3) Uani 0.6030(15) 1 d D . P B 1
N2 N 0.9153(8) 0.7920(9) 0.8270(4) 0.089(3) Uani 0.6030(15) 1 d D . P B 1
C17 C 0.7100(4) 0.6594(4) 0.7808(3) 0.0427(13) Uani 0.6030(15) 1 d D . P B 1
C18 C 0.6444(4) 0.5899(4) 0.7459(3) 0.0413(12) Uani 0.6030(15) 1 d D . P B 1
H18 H 0.636109 0.566388 0.696607 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C19 C 0.5903(5) 0.5538(4) 0.7813(3) 0.0422(12) Uani 0.6030(15) 1 d D . P B 1
C20 C 0.5994(10) 0.5926(6) 0.8529(4) 0.0430(19) Uani 0.6030(15) 1 d D . P B 1
H20 H 0.562741 0.568549 0.877390 0.052 Uiso 0.6030(15) 1 calc R U P B 1
C21 C 0.6592(19) 0.6634(12) 0.8880(8) 0.043(2) Uani 0.6030(15) 1 d D . P B 1
C22 C 0.7207(5) 0.6928(6) 0.8530(4) 0.0425(19) Uani 0.6030(15) 1 d D . P B 1
H22 H 0.769857 0.736022 0.879733 0.051 Uiso 0.6030(15) 1 calc R U P B 1
C23 C 0.6754(13) 0.7065(11) 0.9669(6) 0.0470(19) Uani 0.6030(15) 1 d D . P B 1
C24 C 0.7513(12) 0.676(2) 1.0165(14) 0.075(3) Uani 0.6030(15) 1 d D . P B 1
H24A H 0.768685 0.708141 1.066189 0.112 Uiso 0.6030(15) 1 calc R U P B 1
H24B H 0.802635 0.681134 0.998719 0.112 Uiso 0.6030(15) 1 calc R U P B 1
H24C H 0.731545 0.618046 1.016378 0.112 Uiso 0.6030(15) 1 calc R U P B 1
C25 C 0.703(2) 0.7990(11) 0.9767(17) 0.073(3) Uani 0.6030(15) 1 d D . P B 1
H25A H 0.702284 0.826257 1.024268 0.109 Uiso 0.6030(15) 1 calc R U P B 1
H25B H 0.661575 0.818323 0.938009 0.109 Uiso 0.6030(15) 1 calc R U P B 1
H25C H 0.763753 0.811921 0.974005 0.109 Uiso 0.6030(15) 1 calc R U P B 1
C26 C 0.5924(12) 0.6907(13) 0.9895(10) 0.070(4) Uani 0.6030(15) 1 d D . P B 1
H26A H 0.605008 0.720774 1.039511 0.106 Uiso 0.6030(15) 1 calc R U P B 1
H26B H 0.575529 0.631917 0.987165 0.106 Uiso 0.6030(15) 1 calc R U P B 1
H26C H 0.543195 0.709052 0.956508 0.106 Uiso 0.6030(15) 1 calc R U P B 1
C27 C 0.5276(4) 0.4794(3) 0.7400(3) 0.0434(10) Uani 0.6030(15) 1 d D . P B 1
H27 H 0.513840 0.471956 0.688664 0.052 Uiso 0.6030(15) 1 calc R U P B 1
C28 C 0.4857(4) 0.4193(4) 0.7622(3) 0.0420(11) Uani 0.6030(15) 1 d D . P B 1
C29 C 0.501(4) 0.420(2) 0.8389(8) 0.055(3) Uani 0.6030(15) 1 d D . P B 1
N3 N 0.5041(12) 0.4208(6) 0.8979(5) 0.080(2) Uani 0.6030(15) 1 d D . P B 1
C30 C 0.4259(4) 0.3427(4) 0.7119(3) 0.0422(13) Uani 0.6030(15) 1 d D . P B 1
C31 C 0.4220(4) 0.3231(4) 0.6396(4) 0.0412(12) Uani 0.6030(15) 1 d D . P B 1
H31 H 0.456226 0.359565 0.621182 0.049 Uiso 0.6030(15) 1 calc R U P B 1
C32 C 0.3689(4) 0.2508(4) 0.5935(3) 0.0394(12) Uani 0.6030(15) 1 d D . P B 1
C33 C 0.3173(10) 0.1991(5) 0.6215(6) 0.0456(18) Uani 0.6030(15) 1 d D . P B 1
H33 H 0.278493 0.151273 0.589580 0.055 Uiso 0.6030(15) 1 calc R U P B 1
C34 C 0.3203(12) 0.2146(9) 0.6926(7) 0.0479(14) Uani 0.6030(15) 1 d D . P B 1
C35 C 0.3733(11) 0.2900(7) 0.7377(5) 0.0456(16) Uani 0.6030(15) 1 d D . P B 1
H35 H 0.372981 0.304523 0.786377 0.055 Uiso 0.6030(15) 1 calc R U P B 1
C36 C 0.2700(6) 0.1607(6) 0.7290(5) 0.0593(13) Uani 0.6030(15) 1 d D . P B 1
C37 C 0.2194(6) 0.2133(7) 0.7679(5) 0.080(3) Uani 0.6030(15) 1 d D . P B 1
H37A H 0.185809 0.179098 0.790759 0.120 Uiso 0.6030(15) 1 calc R U P B 1
H37B H 0.177877 0.236479 0.732330 0.120 Uiso 0.6030(15) 1 calc R U P B 1
H37C H 0.262192 0.257726 0.805384 0.120 Uiso 0.6030(15) 1 calc R U P B 1
C38 C 0.2027(6) 0.0889(5) 0.6745(5) 0.090(2) Uani 0.6030(15) 1 d D . P B 1
H38A H 0.173817 0.055067 0.700673 0.134 Uiso 0.6030(15) 1 calc R U P B 1
H38B H 0.233626 0.055748 0.648160 0.134 Uiso 0.6030(15) 1 calc R U P B 1
H38C H 0.157350 0.109559 0.639841 0.134 Uiso 0.6030(15) 1 calc R U P B 1
C39 C 0.3385(6) 0.1263(6) 0.7833(5) 0.094(2) Uani 0.6030(15) 1 d D . P B 1
H39A H 0.307394 0.087762 0.804381 0.140 Uiso 0.6030(15) 1 calc R U P B 1
H39B H 0.378131 0.171313 0.822219 0.140 Uiso 0.6030(15) 1 calc R U P B 1
H39C H 0.373978 0.097964 0.758058 0.140 Uiso 0.6030(15) 1 calc R U P B 1
C40 C 0.3731(4) 0.2363(3) 0.5192(3) 0.0441(10) Uani 0.6030(15) 1 d D . P B 1
H40 H 0.398478 0.283507 0.506073 0.053 Uiso 0.6030(15) 1 calc R U P B 1
C41 C 0.3478(5) 0.1686(4) 0.4664(3) 0.0415(11) Uani 0.6030(15) 1 d D . P B 1
C42 C 0.308(2) 0.0917(10) 0.4783(13) 0.042(4) Uani 0.6030(15) 1 d D . P B 1
N4 N 0.2665(16) 0.0316(7) 0.4806(8) 0.063(3) Uani 0.6030(15) 1 d D . P B 1
C43 C 0.3616(4) 0.1641(4) 0.3944(3) 0.0413(12) Uani 0.6030(15) 1 d D . P B 1
C44 C 0.4220(4) 0.2251(4) 0.3842(3) 0.0420(12) Uani 0.6030(15) 1 d D . P B 1
H44 H 0.455064 0.268949 0.423885 0.050 Uiso 0.6030(15) 1 calc R U P B 1
C45 C 0.4353(5) 0.2231(4) 0.3157(3) 0.0433(13) Uani 0.6030(15) 1 d D . P B 1
C46 C 0.3853(9) 0.1572(7) 0.2583(6) 0.049(2) Uani 0.6030(15) 1 d D . P B 1
H46 H 0.390048 0.157388 0.211208 0.059 Uiso 0.6030(15) 1 calc R U P B 1
C47 C 0.3297(13) 0.0922(10) 0.2672(7) 0.0489(15) Uani 0.6030(15) 1 d D . P B 1
C48 C 0.3132(11) 0.0999(9) 0.3348(6) 0.0459(17) Uani 0.6030(15) 1 d D . P B 1
H48 H 0.268223 0.060565 0.339938 0.055 Uiso 0.6030(15) 1 calc R U P B 1
C49 C 0.2820(7) 0.0182(6) 0.2045(6) 0.0522(15) Uani 0.6030(15) 1 d D . P B 1
C50 C 0.2137(9) -0.0391(7) 0.2237(6) 0.0627(17) Uani 0.6030(15) 1 d D . P B 1
H50A H 0.183098 -0.084560 0.182052 0.094 Uiso 0.6030(15) 1 calc R U P B 1
H50B H 0.169888 -0.008811 0.235490 0.094 Uiso 0.6030(15) 1 calc R U P B 1
H50C H 0.244450 -0.060648 0.265904 0.094 Uiso 0.6030(15) 1 calc R U P B 1
C51 C 0.2303(6) 0.0463(5) 0.1360(4) 0.0743(19) Uani 0.6030(15) 1 d D . P B 1
H51A H 0.192216 -0.001421 0.099439 0.112 Uiso 0.6030(15) 1 calc R U P B 1
H51B H 0.272708 0.074256 0.116129 0.112 Uiso 0.6030(15) 1 calc R U P B 1
H51C H 0.193131 0.083984 0.148795 0.112 Uiso 0.6030(15) 1 calc R U P B 1
C52 C 0.3515(11) -0.0288(12) 0.1855(9) 0.087(3) Uani 0.6030(15) 1 d D . P B 1
H52A H 0.320842 -0.075304 0.144752 0.131 Uiso 0.6030(15) 1 calc R U P B 1
H52B H 0.384016 -0.048882 0.228028 0.131 Uiso 0.6030(15) 1 calc R U P B 1
H52C H 0.393710 0.007913 0.171593 0.131 Uiso 0.6030(15) 1 calc R U P B 1
C53 C 0.5002(4) 0.2894(3) 0.3115(3) 0.0454(10) Uani 0.6030(15) 1 d D . P B 1
H53 H 0.515905 0.335463 0.350637 0.054 Uiso 0.6030(15) 1 calc R U P B 1
C54 C 0.5420(5) 0.2975(4) 0.2625(4) 0.0455(12) Uani 0.6030(15) 1 d D . P B 1
C55 C 0.5298(15) 0.2302(9) 0.2022(6) 0.043(3) Uani 0.6030(15) 1 d D . P B 1
N5 N 0.5140(9) 0.1833(5) 0.1488(6) 0.069(2) Uani 0.6030(15) 1 d D . P B 1
C56 C 0.6099(5) 0.3712(4) 0.2694(3) 0.0450(13) Uani 0.6030(15) 1 d D . P B 1
C57 C 0.6439(4) 0.4310(4) 0.3331(3) 0.0435(12) Uani 0.6030(15) 1 d D . P B 1
H57 H 0.624853 0.424142 0.373691 0.052 Uiso 0.6030(15) 1 calc R U P B 1
C58 C 0.7053(5) 0.5010(4) 0.3387(3) 0.0437(13) Uani 0.6030(15) 1 d D . P B 1
C59 C 0.7319(9) 0.5112(8) 0.2783(5) 0.0497(19) Uani 0.6030(15) 1 d D . P B 1
H59 H 0.771479 0.560045 0.281214 0.060 Uiso 0.6030(15) 1 calc R U P B 1
C60 C 0.703(2) 0.4530(16) 0.2153(9) 0.0527(13) Uani 0.6030(15) 1 d D . P B 1
C61 C 0.6397(13) 0.3831(8) 0.2107(6) 0.0495(18) Uani 0.6030(15) 1 d D . P B 1
H61 H 0.616909 0.343002 0.166605 0.059 Uiso 0.6030(15) 1 calc R U P B 1
C62 C 0.7314(12) 0.4614(11) 0.1484(7) 0.0593(12) Uani 0.6030(15) 1 d D . P B 1
C63 C 0.6509(12) 0.4611(8) 0.0821(9) 0.078(4) Uani 0.6030(15) 1 d D . P B 1
H63A H 0.671120 0.466936 0.040338 0.118 Uiso 0.6030(15) 1 calc R U P B 1
H63B H 0.621950 0.506872 0.093312 0.118 Uiso 0.6030(15) 1 calc R U P B 1
H63C H 0.608206 0.409419 0.070322 0.118 Uiso 0.6030(15) 1 calc R U P B 1
C64 C 0.7767(18) 0.3908(17) 0.1335(17) 0.102(5) Uani 0.6030(15) 1 d D . P B 1
H64A H 0.801461 0.397506 0.094224 0.153 Uiso 0.6030(15) 1 calc R U P B 1
H64B H 0.733069 0.339356 0.118919 0.153 Uiso 0.6030(15) 1 calc R U P B 1
H64C H 0.825028 0.389801 0.177741 0.153 Uiso 0.6030(15) 1 calc R U P B 1
C65 C 0.7984(14) 0.5406(14) 0.1624(8) 0.088(4) Uani 0.6030(15) 1 d D . P B 1
H65A H 0.823968 0.539098 0.122733 0.132 Uiso 0.6030(15) 1 calc R U P B 1
H65B H 0.846165 0.546259 0.208735 0.132 Uiso 0.6030(15) 1 calc R U P B 1
H65C H 0.767996 0.587197 0.164720 0.132 Uiso 0.6030(15) 1 calc R U P B 1
C1D C 0.7660(6) 0.6200(5) 0.4664(4) 0.0457(10) Uani 0.3970(15) 1 d D . P B 2
H1D H 0.713365 0.585356 0.465418 0.055 Uiso 0.3970(15) 1 calc R U P B 2
C2D C 0.7894(8) 0.6010(6) 0.4066(5) 0.0444(12) Uani 0.3970(15) 1 d D . P B 2
C3D C 0.8532(9) 0.6584(10) 0.3900(10) 0.047(2) Uani 0.3970(15) 1 d D . P B 2
N1D N 0.9016(9) 0.6874(10) 0.3639(9) 0.088(2) Uani 0.3970(15) 1 d D . P B 2
C58D C 0.7393(7) 0.5308(6) 0.3444(5) 0.0437(13) Uani 0.3970(15) 1 d D . P B 2
C57D C 0.6763(7) 0.4697(6) 0.3509(5) 0.0435(12) Uani 0.3970(15) 1 d D . P B 2
H57D H 0.665378 0.472000 0.396035 0.052 Uiso 0.3970(15) 1 calc R U P B 2
C56D C 0.6287(8) 0.4051(6) 0.2926(6) 0.0450(13) Uani 0.3970(15) 1 d D . P B 2
C61D C 0.647(2) 0.4021(14) 0.2263(10) 0.0495(18) Uani 0.3970(15) 1 d D . P B 2
H61D H 0.616839 0.357233 0.186840 0.059 Uiso 0.3970(15) 1 calc R U P B 2
C60D C 0.707(3) 0.461(2) 0.2170(13) 0.0527(13) Uani 0.3970(15) 1 d D . P B 2
C59D C 0.7558(16) 0.5262(14) 0.2779(9) 0.0497(19) Uani 0.3970(15) 1 d D . P B 2
H59D H 0.799840 0.566915 0.273142 0.060 Uiso 0.3970(15) 1 calc R U P B 2
C62D C 0.7334(18) 0.4568(16) 0.1476(10) 0.0593(12) Uani 0.3970(15) 1 d D . P B 2
C63D C 0.6495(19) 0.4296(15) 0.0801(15) 0.078(4) Uani 0.3970(15) 1 d D . P B 2
H63D H 0.664330 0.440404 0.037036 0.118 Uiso 0.3970(15) 1 calc R U P B 2
H63E H 0.603522 0.460115 0.086871 0.118 Uiso 0.3970(15) 1 calc R U P B 2
H63F H 0.627002 0.370863 0.073345 0.118 Uiso 0.3970(15) 1 calc R U P B 2
C64D C 0.798(3) 0.398(3) 0.149(3) 0.102(5) Uani 0.3970(15) 1 d D . P B 2
H64D H 0.822834 0.401203 0.109713 0.153 Uiso 0.3970(15) 1 calc R U P B 2
H64E H 0.765465 0.342141 0.142818 0.153 Uiso 0.3970(15) 1 calc R U P B 2
H64F H 0.845802 0.412864 0.196163 0.153 Uiso 0.3970(15) 1 calc R U P B 2
C65D C 0.779(2) 0.540(2) 0.1426(14) 0.088(4) Uani 0.3970(15) 1 d D . P B 2
H65D H 0.813373 0.532561 0.109046 0.132 Uiso 0.3970(15) 1 calc R U P B 2
H65E H 0.819013 0.568835 0.190970 0.132 Uiso 0.3970(15) 1 calc R U P B 2
H65F H 0.733500 0.572198 0.124407 0.132 Uiso 0.3970(15) 1 calc R U P B 2
C53D C 0.5654(6) 0.3452(5) 0.3069(4) 0.0454(10) Uani 0.3970(15) 1 d D . P B 2
H53D H 0.556393 0.360357 0.352495 0.054 Uiso 0.3970(15) 1 calc R U P B 2
C54D C 0.5171(8) 0.2720(6) 0.2673(6) 0.0455(12) Uani 0.3970(15) 1 d D . P B 2
C55D C 0.520(3) 0.2434(16) 0.1937(10) 0.043(3) Uani 0.3970(15) 1 d D . P B 2
N5D N 0.5351(16) 0.2072(10) 0.1450(10) 0.069(2) Uani 0.3970(15) 1 d D . P B 2
C45D C 0.4526(7) 0.2177(6) 0.2892(5) 0.0433(13) Uani 0.3970(15) 1 d D . P B 2
C44D C 0.4443(7) 0.2354(6) 0.3577(6) 0.0420(12) Uani 0.3970(15) 1 d D . P B 2
H44D H 0.480008 0.284202 0.390237 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C43D C 0.3866(8) 0.1858(7) 0.3820(5) 0.0413(12) Uani 0.3970(15) 1 d D . P B 2
C48D C 0.3335(18) 0.1140(14) 0.3329(10) 0.0459(17) Uani 0.3970(15) 1 d D . P B 2
H48D H 0.299541 0.075351 0.349669 0.055 Uiso 0.3970(15) 1 calc R U P B 2
C47D C 0.330(2) 0.0993(16) 0.2625(10) 0.0489(15) Uani 0.3970(15) 1 d D . P B 2
C46D C 0.3954(16) 0.1480(12) 0.2409(9) 0.049(2) Uani 0.3970(15) 1 d D . P B 2
H46D H 0.399661 0.132707 0.193522 0.059 Uiso 0.3970(15) 1 calc R U P B 2
C49D C 0.2683(10) 0.0266(10) 0.2037(9) 0.0522(15) Uani 0.3970(15) 1 d D . P B 2
C50D C 0.1963(8) 0.0582(7) 0.1493(7) 0.0627(17) Uani 0.3970(15) 1 d D . P B 2
H50D H 0.159119 0.012440 0.109997 0.094 Uiso 0.3970(15) 1 calc R U P B 2
H50E H 0.225074 0.099047 0.128622 0.094 Uiso 0.3970(15) 1 calc R U P B 2
H50F H 0.158894 0.083329 0.174470 0.094 Uiso 0.3970(15) 1 calc R U P B 2
C51D C 0.2257(17) -0.0366(13) 0.2374(10) 0.0743(19) Uani 0.3970(15) 1 d D . P B
2
H51D H 0.185163 -0.081196 0.198645 0.112 Uiso 0.3970(15) 1 calc R U P B 2
H51E H 0.192029 -0.010540 0.265901 0.112 Uiso 0.3970(15) 1 calc R U P B 2
H51F H 0.272520 -0.058606 0.269389 0.112 Uiso 0.3970(15) 1 calc R U P B 2
C52D C 0.3291(18) -0.013(2) 0.1673(15) 0.087(3) Uani 0.3970(15) 1 d D . P B 2
H52D H 0.293101 -0.059738 0.128071 0.131 Uiso 0.3970(15) 1 calc R U P B 2
H52E H 0.373742 -0.033092 0.203607 0.131 Uiso 0.3970(15) 1 calc R U P B 2
H52F H 0.359383 0.026753 0.147125 0.131 Uiso 0.3970(15) 1 calc R U P B 2
C40D C 0.3849(6) 0.2121(5) 0.4548(4) 0.0441(10) Uani 0.3970(15) 1 d D . P B 2
H40D H 0.415994 0.266553 0.476987 0.053 Uiso 0.3970(15) 1 calc R U P B 2
C41D C 0.3481(8) 0.1748(6) 0.4975(5) 0.0415(11) Uani 0.3970(15) 1 d D . P B 2
C42D C 0.294(4) 0.0925(15) 0.470(2) 0.042(4) Uani 0.3970(15) 1 d D . P B 2
N4D N 0.267(3) 0.0233(11) 0.4590(15) 0.063(3) Uani 0.3970(15) 1 d D . P B 2
C32D C 0.3549(7) 0.2132(5) 0.5730(5) 0.0394(12) Uani 0.3970(15) 1 d D . P B 2
C31D C 0.4080(7) 0.2907(6) 0.6068(5) 0.0412(12) Uani 0.3970(15) 1 d D . P B 2
H31D H 0.438967 0.318845 0.580529 0.049 Uiso 0.3970(15) 1 calc R U P B 2
C30D C 0.4169(7) 0.3277(6) 0.6778(6) 0.0422(13) Uani 0.3970(15) 1 d D . P B 2
C35D C 0.3705(17) 0.2841(12) 0.7159(8) 0.0456(16) Uani 0.3970(15) 1 d D . P B 2
H35D H 0.380060 0.306181 0.765725 0.055 Uiso 0.3970(15) 1 calc R U P B 2
C34D C 0.3132(19) 0.2122(13) 0.6838(11) 0.0479(14) Uani 0.3970(15) 1 d D . P B 2
C33D C 0.3082(17) 0.1737(10) 0.6117(9) 0.0456(18) Uani 0.3970(15) 1 d D . P B 2
H33D H 0.272592 0.120657 0.590162 0.055 Uiso 0.3970(15) 1 calc R U P B 2
C36D C 0.2576(9) 0.1604(8) 0.7181(7) 0.0593(13) Uani 0.3970(15) 1 d D . P B 2
C37D C 0.2598(10) 0.2026(11) 0.7929(7) 0.080(3) Uani 0.3970(15) 1 d D . P B 2
H37D H 0.216146 0.169724 0.808528 0.120 Uiso 0.3970(15) 1 calc R U P B 2
H37E H 0.244852 0.256838 0.790713 0.120 Uiso 0.3970(15) 1 calc R U P B 2
H37F H 0.319693 0.208389 0.827875 0.120 Uiso 0.3970(15) 1 calc R U P B 2
C38D C 0.1602(8) 0.1379(8) 0.6667(7) 0.090(2) Uani 0.3970(15) 1 d D . P B 2
H38D H 0.126479 0.095749 0.682681 0.134 Uiso 0.3970(15) 1 calc R U P B 2
H38E H 0.159096 0.117016 0.616907 0.134 Uiso 0.3970(15) 1 calc R U P B 2
H38F H 0.133113 0.186704 0.667781 0.134 Uiso 0.3970(15) 1 calc R U P B 2
C39D C 0.2906(10) 0.0804(7) 0.7220(8) 0.094(2) Uani 0.3970(15) 1 d D . P B 2
H39D H 0.254482 0.045675 0.742626 0.140 Uiso 0.3970(15) 1 calc R U P B 2
H39E H 0.353284 0.091758 0.753049 0.140 Uiso 0.3970(15) 1 calc R U P B 2
H39F H 0.285290 0.052243 0.672901 0.140 Uiso 0.3970(15) 1 calc R U P B 2
C27D C 0.4744(5) 0.4075(5) 0.7068(4) 0.0434(10) Uani 0.3970(15) 1 d D . P B 2
H27D H 0.487188 0.434199 0.670910 0.052 Uiso 0.3970(15) 1 calc R U P B 2
C28D C 0.5132(7) 0.4507(6) 0.7758(5) 0.0420(11) Uani 0.3970(15) 1 d D . P B 2
C29D C 0.493(6) 0.419(4) 0.8352(12) 0.055(3) Uani 0.3970(15) 1 d D . P B 2
N3D N 0.490(2) 0.3916(11) 0.8845(8) 0.080(2) Uani 0.3970(15) 1 d D . P B 2
C19D C 0.5753(8) 0.5309(6) 0.7979(5) 0.0422(12) Uani 0.3970(15) 1 d D . P B 2
C18D C 0.6125(7) 0.5611(6) 0.7501(6) 0.0413(12) Uani 0.3970(15) 1 d D . P B 2
H18D H 0.596470 0.529979 0.701871 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C17D C 0.6719(7) 0.6346(7) 0.7691(6) 0.0427(13) Uani 0.3970(15) 1 d D . P B 2
C22D C 0.6902(9) 0.6839(10) 0.8388(7) 0.0425(19) Uani 0.3970(15) 1 d D . P B 2
H22D H 0.722460 0.738462 0.849793 0.051 Uiso 0.3970(15) 1 calc R U P B 2
C21D C 0.662(3) 0.6542(19) 0.8907(11) 0.043(2) Uani 0.3970(15) 1 d D . P B 2
C20D C 0.5994(16) 0.5785(10) 0.8686(7) 0.0430(19) Uani 0.3970(15) 1 d D . P B 2
H20D H 0.573512 0.559956 0.902439 0.052 Uiso 0.3970(15) 1 calc R U P B 2
C23D C 0.683(2) 0.6994(16) 0.9698(10) 0.0470(19) Uani 0.3970(15) 1 d D . P B 2
C24D C 0.772(2) 0.682(3) 1.016(2) 0.075(3) Uani 0.3970(15) 1 d D . P B 2
H24D H 0.779498 0.700486 1.068106 0.112 Uiso 0.3970(15) 1 calc R U P B 2
H24E H 0.821421 0.711767 1.004831 0.112 Uiso 0.3970(15) 1 calc R U P B 2
H24F H 0.771380 0.623288 1.006002 0.112 Uiso 0.3970(15) 1 calc R U P B 2
C25D C 0.692(4) 0.7915(16) 0.975(3) 0.073(3) Uani 0.3970(15) 1 d D . P B 2
H25D H 0.708514 0.819060 1.026325 0.109 Uiso 0.3970(15) 1 calc R U P B 2
H25E H 0.634493 0.803327 0.947561 0.109 Uiso 0.3970(15) 1 calc R U P B 2
H25F H 0.737910 0.811240 0.954789 0.109 Uiso 0.3970(15) 1 calc R U P B 2
C26D C 0.6086(19) 0.670(2) 0.9984(17) 0.070(4) Uani 0.3970(15) 1 d D . P B 2
H26D H 0.618080 0.703442 1.046390 0.106 Uiso 0.3970(15) 1 calc R U P B 2
H26E H 0.608471 0.612412 1.002642 0.106 Uiso 0.3970(15) 1 calc R U P B 2
H26F H 0.551060 0.673758 0.964539 0.106 Uiso 0.3970(15) 1 calc R U P B 2
C14D C 0.7090(5) 0.6577(5) 0.7142(4) 0.0429(10) Uani 0.3970(15) 1 d D . P B 2
H14D H 0.674030 0.632124 0.665410 0.051 Uiso 0.3970(15) 1 calc R U P B 2
C15D C 0.7846(7) 0.7093(7) 0.7208(5) 0.0433(11) Uani 0.3970(15) 1 d D . P B 2
C16D C 0.848(4) 0.747(6) 0.7919(13) 0.056(3) Uani 0.3970(15) 1 d D . P B 2
N2D N 0.8967(14) 0.7875(16) 0.8455(7) 0.089(3) Uani 0.3970(15) 1 d D . P B 2
C6D C 0.8138(7) 0.7256(6) 0.6578(4) 0.0403(12) Uani 0.3970(15) 1 d D . P B 2
C5D C 0.7796(7) 0.6714(6) 0.5921(5) 0.0414(12) Uani 0.3970(15) 1 d D . P B 2
H5D H 0.736729 0.624243 0.587550 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C4D C 0.8047(7) 0.6824(7) 0.5316(5) 0.0412(12) Uani 0.3970(15) 1 d D . P B 2
C9D C 0.8635(12) 0.7560(10) 0.5375(9) 0.0421(19) Uani 0.3970(15) 1 d D . P B 2
H9D H 0.876490 0.767613 0.495482 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C8D C 0.902(2) 0.8104(15) 0.6020(12) 0.0451(10) Uani 0.3970(15) 1 d D . P B 2
C7D C 0.8768(13) 0.7945(11) 0.6636(7) 0.0419(18) Uani 0.3970(15) 1 d D . P B 2
H7D H 0.903674 0.831624 0.709284 0.050 Uiso 0.3970(15) 1 calc R U P B 2
C10D C 0.9774(12) 0.8842(9) 0.6177(9) 0.0492(11) Uani 0.3970(15) 1 d D . P B 2
C11D C 0.9980(9) 0.8999(7) 0.5491(7) 0.070(2) Uani 0.3970(15) 1 d D . P B 2
H11D H 1.036669 0.953813 0.560033 0.105 Uiso 0.3970(15) 1 calc R U P B 2
H11E H 0.942060 0.898517 0.510411 0.105 Uiso 0.3970(15) 1 calc R U P B 2
H11F H 1.028327 0.857582 0.532894 0.105 Uiso 0.3970(15) 1 calc R U P B 2
C12D C 1.0610(17) 0.865(2) 0.6705(14) 0.076(3) Uani 0.3970(15) 1 d D . P B 2
H12D H 1.112103 0.909127 0.680009 0.114 Uiso 0.3970(15) 1 calc R U P B 2
H12E H 1.073715 0.813282 0.648579 0.114 Uiso 0.3970(15) 1 calc R U P B 2
H12F H 1.050521 0.859376 0.716389 0.114 Uiso 0.3970(15) 1 calc R U P B 2
C13D C 0.9537(14) 0.9611(10) 0.6533(8) 0.0690(17) Uani 0.3970(15) 1 d D . P B 2
H13D H 1.004786 1.006624 0.667491 0.103 Uiso 0.3970(15) 1 calc R U P B 2
H13E H 0.938828 0.951490 0.696688 0.103 Uiso 0.3970(15) 1 calc R U P B 2
H13F H 0.902169 0.974751 0.618662 0.103 Uiso 0.3970(15) 1 calc R U P B 2
N6 N 0.7695(2) 0.21708(18) 0.5353(2) 0.0639(8) Uani 1 1 d . . . . .
C66 C 0.8456(3) 0.1880(2) 0.5853(3) 0.0662(10) Uani 1 1 d D . . . .
H66A H 0.893277 0.186495 0.562642 0.079 Uiso 1 1 calc R U . . .
H66B H 0.823661 0.131051 0.587816 0.079 Uiso 1 1 calc R U . . .
C67 C 0.8871(3) 0.2376(3) 0.6624(3) 0.0735(11) Uani 1 1 d D . . . .
H67A H 0.914259 0.293524 0.661200 0.088 Uiso 1 1 calc R U . . .
H67B H 0.839921 0.242078 0.685225 0.088 Uiso 1 1 calc R U . . .
C68 C 0.9577(3) 0.1989(3) 0.7077(3) 0.0805(13) Uani 1 1 d D . . . .
H68A H 1.001246 0.189046 0.682055 0.097 Uiso 1 1 calc R U . . .
H68B H 0.929113 0.145142 0.712779 0.097 Uiso 1 1 calc R U . . .
C69 C 1.0070(4) 0.2513(4) 0.7830(3) 0.1051(18) Uani 1 1 d D . . . .
H69A H 1.051800 0.223363 0.810079 0.158 Uiso 1 1 calc R U . . .
H69B H 0.964365 0.260252 0.809173 0.158 Uiso 1 1 calc R U . . .
H69C H 1.036572 0.304115 0.778454 0.158 Uiso 1 1 calc R U . . .
C70 C 0.6949(3) 0.2238(2) 0.5682(2) 0.0614(10) Uani 1 1 d D . . . .
H70A H 0.720072 0.261904 0.616292 0.074 Uiso 1 1 calc R U . . .
H70B H 0.649375 0.248297 0.536513 0.074 Uiso 1 1 calc R U . . .
C71 C 0.6493(3) 0.1446(3) 0.5783(3) 0.0673(11) Uani 1 1 d D . . . .
H71A H 0.694210 0.117869 0.608091 0.081 Uiso 1 1 calc R U . . .
H71B H 0.619361 0.107229 0.530210 0.081 Uiso 1 1 calc R U . . .
C72 C 0.5812(3) 0.1601(3) 0.6155(3) 0.0838(14) Uani 1 1 d D . . . .
H72A H 0.612704 0.191751 0.665778 0.101 Uiso 1 1 calc R U . . .
H72B H 0.542026 0.193893 0.589187 0.101 Uiso 1 1 calc R U . . .
C73 C 0.5243(4) 0.0829(4) 0.6187(4) 0.116(2) Uani 1 1 d D . . . .
H73A H 0.482450 0.096885 0.644313 0.174 Uiso 1 1 calc R U . . .
H73B H 0.562546 0.049072 0.644749 0.174 Uiso 1 1 calc R U . . .
H73C H 0.490691 0.052375 0.569024 0.174 Uiso 1 1 calc R U . . .
C74 C 0.7342(3) 0.1560(3) 0.4631(2) 0.0736(11) Uani 1 1 d D . . . .
H74A H 0.719702 0.100877 0.473088 0.088 Uiso 1 1 calc R U . . .
H74B H 0.782776 0.155380 0.441430 0.088 Uiso 1 1 calc R U . . .
C75 C 0.6509(4) 0.1709(3) 0.4057(3) 0.0966(16) Uani 1 1 d D . . . .
H75A H 0.599893 0.166733 0.424678 0.116 Uiso 1 1 calc R U . . .
H75B H 0.663018 0.226811 0.396735 0.116 Uiso 1 1 calc R U . . .
C76 C 0.6267(4) 0.1084(4) 0.3342(3) 0.1066(19) Uani 1 1 d D . . . .
H76A H 0.630383 0.053438 0.345322 0.128 Uiso 1 1 calc R U . . .
H76B H 0.564010 0.107184 0.305046 0.128 Uiso 1 1 calc R U . . .
C77 C 0.6852(5) 0.1261(5) 0.2899(4) 0.125(2) Uani 1 1 d D . . . .
H77A H 0.662538 0.087223 0.242841 0.188 Uiso 1 1 calc R U . . .
H77B H 0.746153 0.120574 0.315816 0.188 Uiso 1 1 calc R U . . .
H77C H 0.685499 0.181975 0.281713 0.188 Uiso 1 1 calc R U . . .
C78 C 0.7940(4) 0.3016(4) 0.5190(4) 0.0610(17) Uani 0.752(5) 1 d D . P C 1
H78A H 0.738005 0.319393 0.494750 0.073 Uiso 0.752(5) 1 calc R U P C 1
H78B H 0.824431 0.340951 0.565858 0.073 Uiso 0.752(5) 1 calc R U P C 1
C79 C 0.8535(4) 0.3063(3) 0.4714(4) 0.0751(17) Uani 0.752(5) 1 d D . P C 1
H79A H 0.908400 0.285895 0.493614 0.090 Uiso 0.752(5) 1 calc R U P C 1
H79B H 0.821752 0.270803 0.422765 0.090 Uiso 0.752(5) 1 calc R U P C 1
C80 C 0.8786(5) 0.3932(4) 0.4630(5) 0.095(2) Uani 0.752(5) 1 d D . P C 1
H80A H 0.823669 0.416182 0.448336 0.114 Uiso 0.752(5) 1 calc R U P C 1
H80B H 0.917566 0.426618 0.510897 0.114 Uiso 0.752(5) 1 calc R U P C 1
C81 C 0.9259(7) 0.4000(6) 0.4081(7) 0.151(4) Uani 0.752(5) 1 d D . P C 1
H81A H 0.880644 0.378768 0.360070 0.227 Uiso 0.752(5) 1 d R U P C 1
H81B H 0.972315 0.366609 0.414969 0.227 Uiso 0.752(5) 1 d R U P C 1
H81C H 0.952935 0.456824 0.411341 0.227 Uiso 0.752(5) 1 d R U P C 1
C78D C 0.8212(12) 0.3091(14) 0.5500(13) 0.0610(17) Uani 0.248(5) 1 d D . P C 2
H78C H 0.778358 0.341915 0.526582 0.073 Uiso 0.248(5) 1 calc R U P C 2
H78D H 0.842209 0.331656 0.603140 0.073 Uiso 0.248(5) 1 calc R U P C 2
C79D C 0.9013(12) 0.3203(9) 0.5226(13) 0.0751(17) Uani 0.248(5) 1 d D . P C 2
H79C H 0.945991 0.289426 0.546479 0.090 Uiso 0.248(5) 1 calc R U P C 2
H79D H 0.881673 0.298950 0.469288 0.090 Uiso 0.248(5) 1 calc R U P C 2
C80D C 0.9426(12) 0.4105(10) 0.5399(14) 0.095(2) Uani 0.248(5) 1 d D . P C 2
H80C H 0.964343 0.430520 0.593416 0.114 Uiso 0.248(5) 1 calc R U P C 2
H80D H 0.994832 0.417466 0.522511 0.114 Uiso 0.248(5) 1 calc R U P C 2
C81D C 0.8781(18) 0.4616(18) 0.505(2) 0.151(4) Uani 0.248(5) 1 d D . P C 2
H81D H 0.862545 0.447086 0.452228 0.227 Uiso 0.248(5) 1 calc R U P C 2
H81E H 0.905871 0.519703 0.522629 0.227 Uiso 0.248(5) 1 calc R U P C 2
H81F H 0.823820 0.451174 0.518833 0.227 Uiso 0.248(5) 1 calc R U P C 2
P1 P 0.59376(6) 0.42560(5) 0.52807(5) 0.0470(3) Uani 1 1 d . . . . .
O1 O 0.61899(16) 0.51316(15) 0.51920(15) 0.0575(6) Uani 1 1 d . . . . .
O2 O 0.6103(2) 0.36231(17) 0.47548(14) 0.0668(7) Uani 1 1 d . . . . .
O3 O 0.49684(17) 0.40938(16) 0.52930(17) 0.0651(7) Uani 1 1 d . . . . .
H3O H 0.468665 0.442343 0.508629 0.19(4) Uiso 1 1 calc R . . . .
C83 C 0.6587(2) 0.4182(2) 0.61685(19) 0.0501(8) Uani 1 1 d . . . . .
H83 H 0.631205 0.382395 0.640257 0.060 Uiso 1 1 calc R U . . .
C84 C 0.7419(3) 0.4576(2) 0.6539(2) 0.0545(8) Uani 1 1 d . . . . .
H84 H 0.765956 0.497702 0.632225 0.065 Uiso 0.749(11) 1 calc R U P D 1
H84D H 0.772145 0.496034 0.634395 0.065 Uiso 0.251(11) 1 calc R U P D 2
C85 C 0.8010(6) 0.4477(14) 0.7230(9) 0.0543(15) Uani 0.749(11) 1 d D . P D 1
C86 C 0.7671(5) 0.4028(9) 0.7667(6) 0.0521(16) Uani 0.749(11) 1 d D . P D 1
H86 H 0.705190 0.379565 0.751107 0.063 Uiso 0.749(11) 1 calc R U P D 1
C87 C 0.8223(5) 0.3919(5) 0.8319(3) 0.0540(15) Uani 0.749(11) 1 d D . P D 1
C88 C 0.8002(5) 0.3446(4) 0.8848(3) 0.0639(15) Uani 0.749(11) 1 d D . P D 1
C89 C 0.8911(4) 0.3571(4) 0.9432(2) 0.0705(18) Uani 0.749(11) 1 d DG . P D 1
C90 C 0.9137(5) 0.3284(4) 1.0076(3) 0.091(2) Uani 0.749(11) 1 d DG . P D 1
H90 H 0.869188 0.295563 1.019677 0.109 Uiso 0.749(11) 1 calc R U P D 1
C91 C 1.0014(5) 0.3479(5) 1.0544(2) 0.105(3) Uani 0.749(11) 1 d DG . P D 1
H91 H 1.016877 0.328293 1.098477 0.126 Uiso 0.749(11) 1 calc R U P D 1
C92 C 1.0666(4) 0.3960(6) 1.0368(3) 0.109(3) Uani 0.749(11) 1 d DG . P D 1
H92 H 1.126529 0.409268 1.068780 0.130 Uiso 0.749(11) 1 calc R U P D 1
C93 C 1.0440(4) 0.4246(5) 0.9723(3) 0.101(3) Uani 0.749(11) 1 d DG . P D 1
H93 H 1.088493 0.457514 0.960283 0.121 Uiso 0.749(11) 1 calc R U P D 1
C94 C 0.9562(4) 0.4052(4) 0.9255(2) 0.0746(19) Uani 0.749(11) 1 d DG . P D 1
C95 C 0.9148(5) 0.4271(6) 0.8557(4) 0.0678(18) Uani 0.749(11) 1 d D . P D 1
C96 C 0.9481(5) 0.4746(7) 0.8151(5) 0.082(2) Uani 0.749(11) 1 d D . P D 1
H96 H 1.009405 0.500071 0.831654 0.099 Uiso 0.749(11) 1 calc R U P D 1
C97 C 0.8912(6) 0.4847(9) 0.7498(6) 0.073(3) Uani 0.749(11) 1 d D . P D 1
H97 H 0.914374 0.518091 0.722248 0.087 Uiso 0.749(11) 1 calc R U P D 1
C98 C 0.7329(6) 0.3811(7) 0.9159(6) 0.080(2) Uani 0.749(11) 1 d D . P D 1
H98A H 0.721002 0.350730 0.951785 0.121 Uiso 0.749(11) 1 calc R U P D 1
H98B H 0.677127 0.377189 0.876306 0.121 Uiso 0.749(11) 1 calc R U P D 1
H98C H 0.757767 0.438720 0.939521 0.121 Uiso 0.749(11) 1 calc R U P D 1
C99 C 0.7628(8) 0.2544(5) 0.8497(5) 0.099(3) Uani 0.749(11) 1 d D . P D 1
H99A H 0.755902 0.224126 0.887097 0.149 Uiso 0.749(11) 1 calc R U P D 1
H99B H 0.803958 0.232204 0.826971 0.149 Uiso 0.749(11) 1 calc R U P D 1
H99C H 0.704489 0.248843 0.812531 0.149 Uiso 0.749(11) 1 calc R U P D 1
C85D C 0.786(2) 0.440(5) 0.727(3) 0.0543(15) Uani 0.251(11) 1 d D . P D 2
C86D C 0.7447(17) 0.391(3) 0.7632(19) 0.0521(16) Uani 0.251(11) 1 d D . P D 2
H86D H 0.681777 0.372481 0.745029 0.063 Uiso 0.251(11) 1 calc R U P D 2
C87D C 0.7948(13) 0.3706(16) 0.8256(11) 0.0540(15) Uani 0.251(11) 1 d D . P D 2
C88D C 0.7636(12) 0.3264(13) 0.8771(10) 0.0639(15) Uani 0.251(11) 1 d D . P D 2
C89D C 0.8526(10) 0.3269(12) 0.9341(8) 0.0705(18) Uani 0.251(11) 1 d DG . P D 2
C90D C 0.8685(13) 0.2926(13) 0.9956(9) 0.091(2) Uani 0.251(11) 1 d DG . P D 2
H90D H 0.820191 0.261772 1.004905 0.109 Uiso 0.251(11) 1 calc R U P D 2
C91D C 0.9550(15) 0.3034(15) 1.0434(8) 0.105(3) Uani 0.251(11) 1 d DG . P D 2
H91D H 0.965819 0.279953 1.085434 0.126 Uiso 0.251(11) 1 calc R U P D 2
C92D C 1.0256(12) 0.3485(17) 1.0298(9) 0.109(3) Uani 0.251(11) 1 d DG . P D 2
H92D H 1.084702 0.355890 1.062462 0.130 Uiso 0.251(11) 1 calc R U P D 2
C93D C 1.0097(10) 0.3828(16) 0.9683(10) 0.101(3) Uani 0.251(11) 1 d DG . P D 2
H93D H 1.057956 0.413647 0.958961 0.121 Uiso 0.251(11) 1 calc R U P D 2
C94D C 0.9232(11) 0.3720(13) 0.9205(8) 0.0746(19) Uani 0.251(11) 1 d DG . P D 2
C95D C 0.8880(14) 0.402(2) 0.8534(12) 0.0678(18) Uani 0.251(11) 1 d D . P D 2
C96D C 0.9308(16) 0.444(2) 0.8154(16) 0.082(2) Uani 0.251(11) 1 d D . P D 2
H96D H 0.994067 0.459635 0.832366 0.099 Uiso 0.251(11) 1 calc R U P D 2
C97D C 0.879(2) 0.463(3) 0.751(2) 0.073(3) Uani 0.251(11) 1 d D . P D 2
H97D H 0.908095 0.490965 0.723318 0.087 Uiso 0.251(11) 1 calc R U P D 2
C98D C 0.702(2) 0.372(2) 0.909(2) 0.080(2) Uani 0.251(11) 1 d D . P D 2
H98D H 0.673520 0.337070 0.934171 0.121 Uiso 0.251(11) 1 calc R U P D 2
H98E H 0.656525 0.386175 0.869396 0.121 Uiso 0.251(11) 1 calc R U P D 2
H98F H 0.737867 0.422353 0.943470 0.121 Uiso 0.251(11) 1 calc R U P D 2
C99D C 0.712(2) 0.2414(14) 0.8348(15) 0.099(3) Uani 0.251(11) 1 d D . P D 2
H99D H 0.700652 0.208095 0.868818 0.149 Uiso 0.251(11) 1 calc R U P D 2
H99E H 0.748011 0.215475 0.808170 0.149 Uiso 0.251(11) 1 calc R U P D 2
H99F H 0.655607 0.246008 0.800166 0.149 Uiso 0.251(11) 1 calc R U P D 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
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3S C2S C1S 114.0(6) . . ?
C3S C2S H2SA 108.8 . . ?
C1S C2S H2SA 108.8 . . ?
C3S C2S H2SB 108.8 . . ?
C1S C2S H2SB 108.8 . . ?
H2SA C2S H2SB 107.7 . . ?
C2S C3S C4S 119.2(6) . . ?
C2S C3S H3SA 107.5 . . ?
C4S C3S H3SA 107.5 . . ?
C2S C3S H3SB 107.5 . . ?
C4S C3S H3SB 107.5 . . ?
H3SA C3S H3SB 107.0 . . ?
C5S C4S C3S 119.4(7) . . ?
C5S C4S H4SA 107.5 . . ?
C3S C4S H4SA 107.5 . . ?
C5S C4S H4SB 107.5 . . ?
C3S C4S H4SB 107.5 . . ?
H4SA C4S H4SB 107.0 . . ?
C4S C5S C6S 116.1(9) . . ?
C4S C5S H5SA 108.3 . . ?
C6S C5S H5SA 108.3 . . ?
C4S C5S H5SB 108.3 . . ?
C6S C5S H5SB 108.3 . . ?
H5SA C5S H5SB 107.4 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C8S C7S H7SA 109.9 . . ?
C8S C7S H7SB 109.6 . . ?
H7SA C7S H7SB 109.5 . . ?
C8S C7S H7SC 108.9 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C7S 115.9(19) . . ?
C9S C8S H8SA 108.3 . . ?
C7S C8S H8SA 108.3 . . ?
C9S C8S H8SB 108.3 . . ?
C7S C8S H8SB 108.3 . . ?
H8SA C8S H8SB 107.4 . . ?
C8S C9S C10S 118.7(17) . . ?
C8S C9S H9SA 107.6 . . ?
C10S C9S H9SA 107.6 . . ?
C8S C9S H9SB 107.6 . . ?
C10S C9S H9SB 107.6 . . ?
H9SA C9S H9SB 107.1 . . ?
C11S C10S C9S 118.7(18) . . ?
C11S C10S H10A 107.6 . . ?
C9S C10S H10A 107.6 . . ?
C11S C10S H10B 107.6 . . ?
C9S C10S H10B 107.6 . . ?
H10A C10S H10B 107.1 . . ?
C10S C11S C12S 125(2) . . ?
C10S C11S H11G 106.0 . . ?
C12S C11S H11G 105.9 . . ?
C10S C11S H11H 106.0 . . ?
C12S C11S H11H 106.0 . . ?
H11G C11S H11H 106.3 . . ?
C11S C12S H12G 109.4 . . ?
C11S C12S H12H 109.3 . . ?
H12G C12S H12H 109.5 . . ?
C11S C12S H12I 109.6 . . ?
H12G C12S H12I 109.5 . . ?
H12H C12S H12I 109.5 . . ?
C2 C1 C58 132.3(5) . . ?
C2 C1 H1 113.9 . . ?
C58 C1 H1 113.9 . . ?
C1 C2 C3 122.1(7) . . ?
C1 C2 C4 123.7(5) . . ?
C3 C2 C4 113.1(7) . . ?
N1 C3 C2 167.3(13) . . ?
C5 C4 C9 119.0(6) . . ?
C5 C4 C2 120.4(5) . . ?
C9 C4 C2 120.6(6) . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.3(6) . . ?
C5 C6 C14 115.2(5) . . ?
C7 C6 C14 125.4(6) . . ?
C8 C7 C6 122.0(8) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 118.0(7) . . ?
C7 C8 C10 123.7(10) . . ?
C9 C8 C10 118.3(9) . . ?
C4 C9 C8 121.0(7) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C13 108.2(8) . . ?
C11 C10 C8 112.0(8) . . ?
C13 C10 C8 111.8(9) . . ?
C11 C10 C12 108.0(10) . . ?
C13 C10 C12 109.2(8) . . ?
C8 C10 C12 107.6(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C6 129.5(5) . . ?
C15 C14 H14 115.3 . . ?
C6 C14 H14 115.3 . . ?
C14 C15 C16 120.4(10) . . ?
C14 C15 C17 123.2(5) . . ?
C16 C15 C17 116.4(10) . . ?
N2 C16 C15 173(6) . . ?
C18 C17 C22 118.0(6) . . ?
C18 C17 C15 120.8(5) . . ?
C22 C17 C15 121.2(6) . . ?
C17 C18 C19 121.8(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 118.4(6) . . ?
C18 C19 C27 116.4(5) . . ?
C20 C19 C27 125.3(6) . . ?
C21 C20 C19 122.0(8) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 117.5(9) . . ?
C20 C21 C23 124.6(10) . . ?
C22 C21 C23 117.2(10) . . ?
C17 C22 C21 121.4(7) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C26 C23 C24 109.8(9) . . ?
C26 C23 C25 107.7(10) . . ?
C24 C23 C25 108.2(11) . . ?
C26 C23 C21 112.2(10) . . ?
C24 C23 C21 108.1(10) . . ?
C25 C23 C21 110.7(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 130.7(5) . . ?
C28 C27 H27 114.6 . . ?
C19 C27 H27 114.6 . . ?
C27 C28 C29 121.7(10) . . ?
C27 C28 C30 124.0(5) . . ?
C29 C28 C30 114.0(10) . . ?
N3 C29 C28 172(6) . . ?
C31 C30 C35 118.9(5) . . ?
C31 C30 C28 121.1(5) . . ?
C35 C30 C28 120.0(5) . . ?
C30 C31 C32 121.2(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 118.3(6) . . ?
C31 C32 C40 115.6(5) . . ?
C33 C32 C40 126.1(6) . . ?
C34 C33 C32 122.8(7) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 117.5(6) . . ?
C33 C34 C36 126.8(9) . . ?
C35 C34 C36 115.7(8) . . ?
C30 C35 C34 121.2(6) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C38 C36 C34 112.6(8) . . ?
C38 C36 C39 108.2(8) . . ?
C34 C36 C39 108.0(10) . . ?
C38 C36 C37 108.5(8) . . ?
C34 C36 C37 108.6(9) . . ?
C39 C36 C37 111.1(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 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 . . ?
C41 C40 C32 131.8(5) . . ?
C41 C40 H40 114.1 . . ?
C32 C40 H40 114.1 . . ?
C40 C41 C42 120.5(10) . . ?
C40 C41 C43 124.5(5) . . ?
C42 C41 C43 115.0(10) . . ?
N4 C42 C41 171(3) . . ?
C44 C43 C48 118.3(6) . . ?
C44 C43 C41 120.2(5) . . ?
C48 C43 C41 121.5(6) . . ?
C43 C44 C45 121.4(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 117.7(6) . . ?
C46 C45 C53 125.8(6) . . ?
C44 C45 C53 116.6(5) . . ?
C47 C46 C45 123.0(8) . . ?
C47 C46 H46 118.5 . . ?
C45 C46 H46 118.5 . . ?
C46 C47 C48 116.9(8) . . ?
C46 C47 C49 121.3(9) . . ?
C48 C47 C49 121.5(9) . . ?
C43 C48 C47 122.0(7) . . ?
C43 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50 C49 C51 106.8(7) . . ?
C50 C49 C47 111.5(8) . . ?
C51 C49 C47 110.5(10) . . ?
C50 C49 C52 110.1(10) . . ?
C51 C49 C52 108.1(8) . . ?
C47 C49 C52 109.8(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C45 131.7(5) . . ?
C54 C53 H53 114.2 . . ?
C45 C53 H53 114.2 . . ?
C53 C54 C55 120.7(9) . . ?
C53 C54 C56 123.4(5) . . ?
C55 C54 C56 115.6(9) . . ?
N5 C55 C54 170.8(17) . . ?
C57 C56 C61 117.9(6) . . ?
C57 C56 C54 121.4(5) . . ?
C61 C56 C54 120.7(6) . . ?
C56 C57 C58 121.3(5) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C57 C58 C59 119.0(6) . . ?
C57 C58 C1 117.2(5) . . ?
C59 C58 C1 123.8(6) . . ?
C60 C59 C58 121.9(8) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C59 C60 C61 118.1(7) . . ?
C59 C60 C62 123.3(10) . . ?
C61 C60 C62 118.5(9) . . ?
C56 C61 C60 121.8(7) . . ?
C56 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C64 C62 C65 107.9(11) . . ?
C64 C62 C63 110.9(10) . . ?
C65 C62 C63 107.9(9) . . ?
C64 C62 C60 107.4(10) . . ?
C65 C62 C60 111.7(9) . . ?
C63 C62 C60 111.1(11) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C2D C1D C4D 132.7(8) . . ?
C2D C1D H1D 113.6 . . ?
C4D C1D H1D 113.6 . . ?
C1D C2D C3D 121.0(11) . . ?
C1D C2D C58D 123.8(8) . . ?
C3D C2D C58D 113.7(10) . . ?
N1D C3D C2D 163(2) . . ?
C57D C58D C59D 118.7(9) . . ?
C57D C58D C2D 121.5(8) . . ?
C59D C58D C2D 119.7(9) . . ?
C58D C57D C56D 121.5(8) . . ?
C58D C57D H57D 119.2 . . ?
C56D C57D H57D 119.2 . . ?
C57D C56D C61D 118.3(10) . . ?
C57D C56D C53D 115.8(9) . . ?
C61D C56D C53D 125.9(10) . . ?
C60D C61D C56D 122.3(12) . . ?
C60D C61D H61D 118.9 . . ?
C56D C61D H61D 118.9 . . ?
C61D C60D C59D 118.2(11) . . ?
C61D C60D C62D 123.5(15) . . ?
C59D C60D C62D 118.0(14) . . ?
C58D C59D C60D 120.9(10) . . ?
C58D C59D H59D 119.5 . . ?
C60D C59D H59D 119.5 . . ?
C64D C62D C65D 108.9(16) . . ?
C64D C62D C63D 111.9(15) . . ?
C65D C62D C63D 106.3(13) . . ?
C64D C62D C60D 108.1(16) . . ?
C65D C62D C60D 111.8(14) . . ?
C63D C62D C60D 109.9(14) . . ?
C62D C63D H63D 109.5 . . ?
C62D C63D H63E 109.5 . . ?
H63D C63D H63E 109.5 . . ?
C62D C63D H63F 109.5 . . ?
H63D C63D H63F 109.5 . . ?
H63E C63D H63F 109.5 . . ?
C62D C64D H64D 109.5 . . ?
C62D C64D H64E 109.5 . . ?
H64D C64D H64E 109.5 . . ?
C62D C64D H64F 109.5 . . ?
H64D C64D H64F 109.5 . . ?
H64E C64D H64F 109.5 . . ?
C62D C65D H65D 109.5 . . ?
C62D C65D H65E 109.5 . . ?
H65D C65D H65E 109.5 . . ?
C62D C65D H65F 109.5 . . ?
H65D C65D H65F 109.5 . . ?
H65E C65D H65F 109.5 . . ?
C54D C53D C56D 131.6(8) . . ?
C54D C53D H53D 114.2 . . ?
C56D C53D H53D 114.2 . . ?
C53D C54D C55D 119.9(14) . . ?
C53D C54D C45D 125.2(8) . . ?
C55D C54D C45D 114.7(14) . . ?
N5D C55D C54D 162(3) . . ?
C44D C45D C46D 116.8(9) . . ?
C44D C45D C54D 121.3(8) . . ?
C46D C45D C54D 121.9(9) . . ?
C45D C44D C43D 124.0(8) . . ?
C45D C44D H44D 118.0 . . ?
C43D C44D H44D 118.0 . . ?
C44D C43D C48D 117.4(9) . . ?
C44D C43D C40D 117.9(9) . . ?
C48D C43D C40D 124.7(10) . . ?
C47D C48D C43D 121.0(12) . . ?
C47D C48D H48D 119.5 . . ?
C43D C48D H48D 119.5 . . ?
C48D C47D C46D 119.2(11) . . ?
C48D C47D C49D 124.7(14) . . ?
C46D C47D C49D 115.6(13) . . ?
C45D C46D C47D 120.4(10) . . ?
C45D C46D H46D 119.8 . . ?
C47D C46D H46D 119.8 . . ?
C51D C49D C52D 108.0(15) . . ?
C51D C49D C47D 111.2(13) . . ?
C52D C49D C47D 105.6(14) . . ?
C51D C49D C50D 110.8(12) . . ?
C52D C49D C50D 111.9(12) . . ?
C47D C49D C50D 109.3(15) . . ?
C49D C50D H50D 109.5 . . ?
C49D C50D H50E 109.5 . . ?
H50D C50D H50E 109.5 . . ?
C49D C50D H50F 109.5 . . ?
H50D C50D H50F 109.5 . . ?
H50E C50D H50F 109.5 . . ?
C49D C51D H51D 109.5 . . ?
C49D C51D H51E 109.5 . . ?
H51D C51D H51E 109.5 . . ?
C49D C51D H51F 109.5 . . ?
H51D C51D H51F 109.5 . . ?
H51E C51D H51F 109.5 . . ?
C49D C52D H52D 109.5 . . ?
C49D C52D H52E 109.5 . . ?
H52D C52D H52E 109.5 . . ?
C49D C52D H52F 109.5 . . ?
H52D C52D H52F 109.5 . . ?
H52E C52D H52F 109.5 . . ?
C41D C40D C43D 132.7(8) . . ?
C41D C40D H40D 113.7 . . ?
C43D C40D H40D 113.7 . . ?
C40D C41D C42D 120.4(15) . . ?
C40D C41D C32D 124.3(8) . . ?
C42D C41D C32D 115.3(16) . . ?
N4D C42D C41D 165(6) . . ?
C33D C32D C31D 118.1(8) . . ?
C33D C32D C41D 121.1(8) . . ?
C31D C32D C41D 120.8(8) . . ?
C30D C31D C32D 122.2(8) . . ?
C30D C31D H31D 118.9 . . ?
C32D C31D H31D 118.9 . . ?
C31D C30D C35D 117.7(9) . . ?
C31D C30D C27D 116.9(9) . . ?
C35D C30D C27D 125.4(10) . . ?
C34D C35D C30D 122.3(11) . . ?
C34D C35D H35D 118.9 . . ?
C30D C35D H35D 118.9 . . ?
C35D C34D C33D 118.5(10) . . ?
C35D C34D C36D 127.4(13) . . ?
C33D C34D C36D 113.8(12) . . ?
C32D C33D C34D 120.8(10) . . ?
C32D C33D H33D 119.6 . . ?
C34D C33D H33D 119.6 . . ?
C39D C36D C37D 110.3(12) . . ?
C39D C36D C34D 108.3(14) . . ?
C37D C36D C34D 113.8(12) . . ?
C39D C36D C38D 106.4(11) . . ?
C37D C36D C38D 109.2(11) . . ?
C34D C36D C38D 108.6(13) . . ?
C36D C37D H37D 109.5 . . ?
C36D C37D H37E 109.5 . . ?
H37D C37D H37E 109.5 . . ?
C36D C37D H37F 109.5 . . ?
H37D C37D H37F 109.5 . . ?
H37E C37D H37F 109.5 . . ?
C36D C38D H38D 109.5 . . ?
C36D C38D H38E 109.5 . . ?
H38D C38D H38E 109.5 . . ?
C36D C38D H38F 109.5 . . ?
H38D C38D H38F 109.5 . . ?
H38E C38D H38F 109.5 . . ?
C36D C39D H39D 109.5 . . ?
C36D C39D H39E 109.5 . . ?
H39D C39D H39E 109.5 . . ?
C36D C39D H39F 109.5 . . ?
H39D C39D H39F 109.5 . . ?
H39E C39D H39F 109.5 . . ?
C28D C27D C30D 131.6(8) . . ?
C28D C27D H27D 114.2 . . ?
C30D C27D H27D 114.2 . . ?
C27D C28D C29D 119.4(16) . . ?
C27D C28D C19D 125.6(8) . . ?
C29D C28D C19D 115.0(16) . . ?
N3D C29D C28D 169(9) . . ?
C18D C19D C20D 117.4(9) . . ?
C18D C19D C28D 121.2(8) . . ?
C20D C19D C28D 121.4(9) . . ?
C19D C18D C17D 122.9(8) . . ?
C19D C18D H18D 118.5 . . ?
C17D C18D H18D 118.5 . . ?
C18D C17D C22D 118.5(9) . . ?
C18D C17D C14D 117.3(9) . . ?
C22D C17D C14D 124.2(10) . . ?
C21D C22D C17D 120.9(12) . . ?
C21D C22D H22D 119.6 . . ?
C17D C22D H22D 119.6 . . ?
C22D C21D C20D 118.0(12) . . ?
C22D C21D C23D 125.7(15) . . ?
C20D C21D C23D 115.9(14) . . ?
C19D C20D C21D 121.3(11) . . ?
C19D C20D H20D 119.4 . . ?
C21D C20D H20D 119.4 . . ?
C26D C23D C25D 108.4(15) . . ?
C26D C23D C24D 109.9(14) . . ?
C25D C23D C24D 108.9(16) . . ?
C26D C23D C21D 109.4(14) . . ?
C25D C23D C21D 111.1(15) . . ?
C24D C23D C21D 109.1(15) . . ?
C23D C24D H24D 109.5 . . ?
C23D C24D H24E 109.5 . . ?
H24D C24D H24E 109.5 . . ?
C23D C24D H24F 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
C23D C25D H25D 109.5 . . ?
C23D C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C23D C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C23D C26D H26D 109.5 . . ?
C23D C26D H26E 109.5 . . ?
H26D C26D H26E 109.5 . . ?
C23D C26D H26F 109.5 . . ?
H26D C26D H26F 109.5 . . ?
H26E C26D H26F 109.5 . . ?
C15D C14D C17D 130.9(8) . . ?
C15D C14D H14D 114.6 . . ?
C17D C14D H14D 114.6 . . ?
C14D C15D C16D 120.7(15) . . ?
C14D C15D C6D 124.1(8) . . ?
C16D C15D C6D 115.0(16) . . ?
N2D C16D C15D 170(10) . . ?
C5D C6D C7D 117.8(9) . . ?
C5D C6D C15D 120.0(8) . . ?
C7D C6D C15D 122.1(9) . . ?
C6D C5D C4D 123.0(8) . . ?
C6D C5D H5D 118.5 . . ?
C4D C5D H5D 118.5 . . ?
C5D C4D C9D 117.8(9) . . ?
C5D C4D C1D 117.7(9) . . ?
C9D C4D C1D 124.4(10) . . ?
C8D C9D C4D 121.3(12) . . ?
C8D C9D H9D 119.3 . . ?
C4D C9D H9D 119.3 . . ?
C9D C8D C7D 118.5(10) . . ?
C9D C8D C10D 125.6(14) . . ?
C7D C8D C10D 115.5(13) . . ?
C6D C7D C8D 121.2(10) . . ?
C6D C7D H7D 119.4 . . ?
C8D C7D H7D 119.4 . . ?
C13D C10D C11D 108.5(11) . . ?
C13D C10D C8D 110.2(14) . . ?
C11D C10D C8D 112.9(12) . . ?
C13D C10D C12D 109.8(15) . . ?
C11D C10D C12D 108.7(13) . . ?
C8D C10D C12D 106.7(14) . . ?
C10D C11D H11D 109.5 . . ?
C10D C11D H11E 109.5 . . ?
H11D C11D H11E 109.5 . . ?
C10D C11D H11F 109.5 . . ?
H11D C11D H11F 109.5 . . ?
H11E C11D H11F 109.5 . . ?
C10D C12D H12D 109.5 . . ?
C10D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
C10D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
C10D C13D H13D 109.5 . . ?
C10D C13D H13E 109.5 . . ?
H13D C13D H13E 109.5 . . ?
C10D C13D H13F 109.5 . . ?
H13D C13D H13F 109.5 . . ?
H13E C13D H13F 109.5 . . ?
C66 N6 C74 108.2(3) . . ?
C66 N6 C70 110.8(3) . . ?
C74 N6 C70 109.8(3) . . ?
C66 N6 C78 115.3(4) . . ?
C74 N6 C78 107.4(4) . . ?
C70 N6 C78 105.2(3) . . ?
C66 N6 C78D 95.6(8) . . ?
C74 N6 C78D 126.9(9) . . ?
C70 N6 C78D 104.3(8) . . ?
N6 C66 C67 117.0(3) . . ?
N6 C66 H66A 108.1 . . ?
C67 C66 H66A 108.1 . . ?
N6 C66 H66B 108.1 . . ?
C67 C66 H66B 108.1 . . ?
H66A C66 H66B 107.3 . . ?
C68 C67 C66 111.5(4) . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
C66 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C67 C68 C69 112.8(4) . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
C69 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N6 115.4(3) . . ?
C71 C70 H70A 108.4 . . ?
N6 C70 H70A 108.4 . . ?
C71 C70 H70B 108.4 . . ?
N6 C70 H70B 108.4 . . ?
H70A C70 H70B 107.5 . . ?
C70 C71 C72 110.2(4) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C73 C72 C71 113.3(5) . . ?
C73 C72 H72A 108.9 . . ?
C71 C72 H72A 108.9 . . ?
C73 C72 H72B 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N6 C74 C75 116.6(3) . . ?
N6 C74 H74A 108.1 . . ?
C75 C74 H74A 108.1 . . ?
N6 C74 H74B 108.1 . . ?
C75 C74 H74B 108.1 . . ?
H74A C74 H74B 107.3 . . ?
C76 C75 C74 110.9(4) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.0 . . ?
C77 C76 C75 113.6(6) . . ?
C77 C76 H76A 108.9 . . ?
C75 C76 H76A 108.9 . . ?
C77 C76 H76B 108.9 . . ?
C75 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 N6 115.6(5) . . ?
C79 C78 H78A 108.4 . . ?
N6 C78 H78A 108.4 . . ?
C79 C78 H78B 108.4 . . ?
N6 C78 H78B 108.4 . . ?
H78A C78 H78B 107.4 . . ?
C80 C79 C78 111.2(5) . . ?
C80 C79 H79A 109.4 . . ?
C78 C79 H79A 109.4 . . ?
C80 C79 H79B 109.4 . . ?
C78 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
C81 C80 C79 113.6(6) . . ?
C81 C80 H80A 108.8 . . ?
C79 C80 H80A 108.8 . . ?
C81 C80 H80B 108.8 . . ?
C79 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C80 C81 H81A 106.4 . . ?
C80 C81 H81B 110.2 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 111.8 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79D C78D N6 115.4(15) . . ?
C79D C78D H78C 108.4 . . ?
N6 C78D H78C 108.4 . . ?
C79D C78D H78D 108.4 . . ?
N6 C78D H78D 108.4 . . ?
H78C C78D H78D 107.5 . . ?
C80D C79D C78D 109.2(14) . . ?
C80D C79D H79C 109.8 . . ?
C78D C79D H79C 109.8 . . ?
C80D C79D H79D 109.8 . . ?
C78D C79D H79D 109.8 . . ?
H79C C79D H79D 108.3 . . ?
C81D C80D C79D 112.8(16) . . ?
C81D C80D H80C 109.0 . . ?
C79D C80D H80C 109.0 . . ?
C81D C80D H80D 109.0 . . ?
C79D C80D H80D 109.0 . . ?
H80C C80D H80D 107.8 . . ?
C80D C81D H81D 109.5 . . ?
C80D C81D H81E 109.5 . . ?
H81D C81D H81E 109.5 . . ?
C80D C81D H81F 109.5 . . ?
H81D C81D H81F 109.5 . . ?
H81E C81D H81F 109.5 . . ?
O2 P1 O1 114.62(16) . . ?
O2 P1 O3 112.59(17) . . ?
O1 P1 O3 109.91(14) . . ?
O2 P1 C83 107.49(16) . . ?
O1 P1 C83 107.83(16) . . ?
O3 P1 C83 103.68(17) . . ?
P1 O3 H3O 109.5 . . ?
C84 C83 P1 126.7(3) . . ?
C84 C83 H83 116.6 . . ?
P1 C83 H83 116.6 . . ?
C83 C84 C85 128.9(5) . . ?
C83 C84 C85D 118.6(14) . . ?
C83 C84 H84 115.6 . . ?
C85 C84 H84 115.6 . . ?
C83 C84 H84D 120.7 . . ?
C85D C84 H84D 120.7 . . ?
C97 C85 C86 117.8(7) . . ?
C97 C85 C84 122.0(6) . . ?
C86 C85 C84 120.1(6) . . ?
C87 C86 C85 120.9(6) . . ?
C87 C86 H86 119.5 . . ?
C85 C86 H86 119.5 . . ?
C86 C87 C95 119.7(5) . . ?
C86 C87 C88 129.2(5) . . ?
C95 C87 C88 111.1(5) . . ?
C87 C88 C89 101.6(4) . . ?
C87 C88 C99 111.6(5) . . ?
C89 C88 C99 111.9(5) . . ?
C87 C88 C98 110.6(6) . . ?
C89 C88 C98 111.3(5) . . ?
C99 C88 C98 109.6(6) . . ?
C90 C89 C94 120.0 . . ?
C90 C89 C88 129.0(3) . . ?
C94 C89 C88 110.9(3) . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 C95 131.2(4) . . ?
C89 C94 C95 108.8(3) . . ?
C96 C95 C87 119.9(5) . . ?
C96 C95 C94 132.5(5) . . ?
C87 C95 C94 107.6(5) . . ?
C95 C96 C97 119.3(6) . . ?
C95 C96 H96 120.4 . . ?
C97 C96 H96 120.4 . . ?
C96 C97 C85 122.2(6) . . ?
C96 C97 H97 118.9 . . ?
C85 C97 H97 118.9 . . ?
C88 C98 H98A 109.5 . . ?
C88 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C88 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C88 C99 H99A 109.5 . . ?
C88 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C88 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97D C85D C86D 119.4(18) . . ?
C97D C85D C84 114(2) . . ?
C86D C85D C84 125(2) . . ?
C87D C86D C85D 119.9(18) . . ?
C87D C86D H86D 120.0 . . ?
C85D C86D H86D 120.0 . . ?
C86D C87D C95D 119.3(14) . . ?
C86D C87D C88D 128.8(16) . . ?
C95D C87D C88D 111.5(12) . . ?
C87D C88D C99D 108.0(15) . . ?
C87D C88D C89D 100.8(12) . . ?
C99D C88D C89D 114.3(16) . . ?
C87D C88D C98D 111.2(17) . . ?
C99D C88D C98D 109.4(18) . . ?
C89D C88D C98D 112.8(16) . . ?
C90D C89D C94D 120.0 . . ?
C90D C89D C88D 128.7(9) . . ?
C94D C89D C88D 111.2(9) . . ?
C89D C90D C91D 120.0 . . ?
C89D C90D H90D 120.0 . . ?
C91D C90D H90D 120.0 . . ?
C90D C91D C92D 120.0 . . ?
C90D C91D H91D 120.0 . . ?
C92D C91D H91D 120.0 . . ?
C93D C92D C91D 120.0 . . ?
C93D C92D H92D 120.0 . . ?
C91D C92D H92D 120.0 . . ?
C92D C93D C94D 120.0 . . ?
C92D C93D H93D 120.0 . . ?
C94D C93D H93D 120.0 . . ?
C93D C94D C89D 120.0 . . ?
C93D C94D C95D 131.3(10) . . ?
C89D C94D C95D 108.7(10) . . ?
C96D C95D C87D 121.5(14) . . ?
C96D C95D C94D 130.8(17) . . ?
C87D C95D C94D 107.4(13) . . ?
C95D C96D C97D 118.4(17) . . ?
C95D C96D H96D 120.8 . . ?
C97D C96D H96D 120.8 . . ?
C85D C97D C96D 120.9(18) . . ?
C85D C97D H97D 119.6 . . ?
C96D C97D H97D 119.6 . . ?
C88D C98D H98D 109.5 . . ?
C88D C98D H98E 109.5 . . ?
H98D C98D H98E 109.5 . . ?
C88D C98D H98F 109.5 . . ?
H98D C98D H98F 109.5 . . ?
H98E C98D H98F 109.5 . . ?
C88D C99D H99D 109.5 . . ?
C88D C99D H99E 109.5 . . ?
H99D C99D H99E 109.5 . . ?
C88D C99D H99F 109.5 . . ?
H99D C99D H99F 109.5 . . ?
H99E C99D H99F 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
C1S C2S 1.519(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.452(9) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.468(9) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S C5S 1.435(10) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.519(12) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S C8S 1.592(19) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.487(18) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.487(14) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.439(17) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.562(19) . ?
C11S H11G 0.9900 . ?
C11S H11H 0.9900 . ?
C12S H12G 0.9800 . ?
C12S H12H 0.9800 . ?
C12S H12I 0.9800 . ?
C1 C2 1.345(7) . ?
C1 C58 1.449(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.445(8) . ?
C2 C4 1.501(7) . ?
C3 N1 1.133(8) . ?
C4 C5 1.382(7) . ?
C4 C9 1.401(8) . ?
C5 C6 1.393(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(9) . ?
C6 C14 1.459(8) . ?
C7 C8 1.363(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(12) . ?
C8 C10 1.531(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.525(10) . ?
C10 C13 1.527(10) . ?
C10 C12 1.537(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.344(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.441(11) . ?
C15 C17 1.506(7) . ?
C16 N2 1.148(12) . ?
C17 C18 1.389(7) . ?
C17 C22 1.391(8) . ?
C18 C19 1.394(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(9) . ?
C19 C27 1.446(8) . ?
C20 C21 1.361(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.434(14) . ?
C21 C23 1.535(8) . ?
C22 H22 0.9500 . ?
C23 C26 1.522(9) . ?
C23 C24 1.522(10) . ?
C23 C25 1.528(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.337(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.450(10) . ?
C28 C30 1.504(7) . ?
C29 N3 1.144(12) . ?
C30 C31 1.387(7) . ?
C30 C35 1.394(8) . ?
C31 C32 1.393(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(8) . ?
C32 C40 1.464(8) . ?
C33 C34 1.364(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.424(11) . ?
C34 C36 1.525(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.524(10) . ?
C36 C39 1.531(10) . ?
C36 C37 1.541(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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 C41 1.341(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.451(10) . ?
C41 C43 1.486(7) . ?
C42 N4 1.145(11) . ?
C43 C44 1.393(7) . ?
C43 C48 1.406(9) . ?
C44 C45 1.418(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(9) . ?
C45 C53 1.447(8) . ?
C46 C47 1.381(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.417(12) . ?
C47 C49 1.536(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.528(10) . ?
C49 C51 1.535(10) . ?
C49 C52 1.547(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.337(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.454(9) . ?
C54 C56 1.493(7) . ?
C55 N5 1.148(9) . ?
C56 C57 1.389(7) . ?
C56 C61 1.402(9) . ?
C57 C58 1.396(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.400(9) . ?
C59 C60 1.365(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.413(12) . ?
C60 C62 1.535(8) . ?
C61 H61 0.9500 . ?
C62 C64 1.508(10) . ?
C62 C65 1.524(10) . ?
C62 C63 1.533(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C1D C2D 1.339(9) . ?
C1D C4D 1.435(12) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.452(11) . ?
C2D C58D 1.499(10) . ?
C3D N1D 1.145(10) . ?
C58D C57D 1.386(10) . ?
C58D C59D 1.399(12) . ?
C57D C56D 1.394(10) . ?
C57D H57D 0.9500 . ?
C56D C61D 1.414(12) . ?
C56D C53D 1.450(13) . ?
C61D C60D 1.356(15) . ?
C61D H61D 0.9500 . ?
C60D C59D 1.429(16) . ?
C60D C62D 1.535(11) . ?
C59D H59D 0.9500 . ?
C62D C64D 1.515(13) . ?
C62D C65D 1.520(13) . ?
C62D C63D 1.533(12) . ?
C63D H63D 0.9800 . ?
C63D H63E 0.9800 . ?
C63D H63F 0.9800 . ?
C64D H64D 0.9800 . ?
C64D H64E 0.9800 . ?
C64D H64F 0.9800 . ?
C65D H65D 0.9800 . ?
C65D H65E 0.9800 . ?
C65D H65F 0.9800 . ?
C53D C54D 1.344(10) . ?
C53D H53D 0.9500 . ?
C54D C55D 1.467(12) . ?
C54D C45D 1.488(10) . ?
C55D N5D 1.156(13) . ?
C45D C44D 1.381(9) . ?
C45D C46D 1.400(12) . ?
C44D C43D 1.397(10) . ?
C44D H44D 0.9500 . ?
C43D C48D 1.409(12) . ?
C43D C40D 1.437(12) . ?
C48D C47D 1.349(15) . ?
C48D H48D 0.9500 . ?
C47D C46D 1.445(16) . ?
C47D C49D 1.537(11) . ?
C46D H46D 0.9500 . ?
C49D C51D 1.525(13) . ?
C49D C52D 1.532(12) . ?
C49D C50D 1.537(13) . ?
C50D H50D 0.9800 . ?
C50D H50E 0.9800 . ?
C50D H50F 0.9800 . ?
C51D H51D 0.9800 . ?
C51D H51E 0.9800 . ?
C51D H51F 0.9800 . ?
C52D H52D 0.9800 . ?
C52D H52E 0.9800 . ?
C52D H52F 0.9800 . ?
C40D C41D 1.342(9) . ?
C40D H40D 0.9500 . ?
C41D C42D 1.457(13) . ?
C41D C32D 1.489(9) . ?
C42D N4D 1.151(14) . ?
C32D C33D 1.392(12) . ?
C32D C31D 1.399(9) . ?
C31D C30D 1.392(10) . ?
C31D H31D 0.9500 . ?
C30D C35D 1.415(12) . ?
C30D C27D 1.445(12) . ?
C35D C34D 1.350(15) . ?
C35D H35D 0.9500 . ?
C34D C33D 1.436(16) . ?
C34D C36D 1.527(11) . ?
C33D H33D 0.9500 . ?
C36D C39D 1.517(13) . ?
C36D C37D 1.517(12) . ?
C36D C38D 1.539(13) . ?
C37D H37D 0.9800 . ?
C37D H37E 0.9800 . ?
C37D H37F 0.9800 . ?
C38D H38D 0.9800 . ?
C38D H38E 0.9800 . ?
C38D H38F 0.9800 . ?
C39D H39D 0.9800 . ?
C39D H39E 0.9800 . ?
C39D H39F 0.9800 . ?
C27D C28D 1.349(10) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.456(13) . ?
C28D C19D 1.481(10) . ?
C29D N3D 1.146(15) . ?
C19D C18D 1.375(9) . ?
C19D C20D 1.403(12) . ?
C18D C17D 1.378(10) . ?
C18D H18D 0.9500 . ?
C17D C22D 1.412(12) . ?
C17D C14D 1.453(12) . ?
C22D C21D 1.363(16) . ?
C22D H22D 0.9500 . ?
C21D C20D 1.428(16) . ?
C21D C23D 1.535(11) . ?
C20D H20D 0.9500 . ?
C23D C26D 1.523(12) . ?
C23D C25D 1.524(12) . ?
C23D C24D 1.531(12) . ?
C24D H24D 0.9800 . ?
C24D H24E 0.9800 . ?
C24D H24F 0.9800 . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
C26D H26D 0.9800 . ?
C26D H26E 0.9800 . ?
C26D H26F 0.9800 . ?
C14D C15D 1.349(10) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.447(13) . ?
C15D C6D 1.495(9) . ?
C16D N2D 1.148(14) . ?
C6D C5D 1.371(9) . ?
C6D C7D 1.395(12) . ?
C5D C4D 1.392(10) . ?
C5D H5D 0.9500 . ?
C4D C9D 1.418(12) . ?
C9D C8D 1.357(15) . ?
C9D H9D 0.9500 . ?
C8D C7D 1.432(16) . ?
C8D C10D 1.535(11) . ?
C7D H7D 0.9500 . ?
C10D C13D 1.523(13) . ?
C10D C11D 1.532(13) . ?
C10D C12D 1.539(12) . ?
C11D H11D 0.9800 . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C12D H12D 0.9800 . ?
C12D H12E 0.9800 . ?
C12D H12F 0.9800 . ?
C13D H13D 0.9800 . ?
C13D H13E 0.9800 . ?
C13D H13F 0.9800 . ?
N6 C66 1.511(5) . ?
N6 C74 1.516(6) . ?
N6 C70 1.525(5) . ?
N6 C78 1.533(7) . ?
N6 C78D 1.59(2) . ?
C66 C67 1.513(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.508(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.516(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.502(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.508(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.504(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.546(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.528(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.487(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.520(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.512(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.499(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C78D C79D 1.527(14) . ?
C78D H78C 0.9900 . ?
C78D H78D 0.9900 . ?
C79D C80D 1.514(14) . ?
C79D H79C 0.9900 . ?
C79D H79D 0.9900 . ?
C80D C81D 1.507(15) . ?
C80D H80C 0.9900 . ?
C80D H80D 0.9900 . ?
C81D H81D 0.9800 . ?
C81D H81E 0.9800 . ?
C81D H81F 0.9800 . ?
P1 O2 1.472(3) . ?
P1 O1 1.527(2) . ?
P1 O3 1.543(3) . ?
P1 C83 1.778(4) . ?
O3 H3O 0.8400 . ?
C83 C84 1.331(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.454(9) . ?
C84 C85D 1.49(3) . ?
C84 H84 0.9500 . ?
C84 H84D 0.9500 . ?
C85 C97 1.394(8) . ?
C85 C86 1.403(7) . ?
C86 C87 1.377(7) . ?
C86 H86 0.9500 . ?
C87 C95 1.421(8) . ?
C87 C88 1.497(7) . ?
C88 C89 1.523(7) . ?
C88 C99 1.525(9) . ?
C88 C98 1.534(8) . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.463(6) . ?
C95 C96 1.376(9) . ?
C96 C97 1.385(8) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C85D C97D 1.393(17) . ?
C85D C86D 1.402(16) . ?
C86D C87D 1.374(15) . ?
C86D H86D 0.9500 . ?
C87D C95D 1.415(16) . ?
C87D C88D 1.503(15) . ?
C88D C99D 1.522(17) . ?
C88D C89D 1.524(14) . ?
C88D C98D 1.536(16) . ?
C89D C90D 1.3900 . ?
C89D C94D 1.3900 . ?
C90D C91D 1.3900 . ?
C90D H90D 0.9500 . ?
C91D C92D 1.3900 . ?
C91D H91D 0.9500 . ?
C92D C93D 1.3900 . ?
C92D H92D 0.9500 . ?
C93D C94D 1.3900 . ?
C93D H93D 0.9500 . ?
C94D C95D 1.463(13) . ?
C95D C96D 1.364(16) . ?
C96D C97D 1.402(16) . ?
C96D H96D 0.9500 . ?
C97D H97D 0.9500 . ?
C98D H98D 0.9800 . ?
C98D H98E 0.9800 . ?
C98D H98F 0.9800 . ?
C99D H99D 0.9800 . ?
C99D H99E 0.9800 . ?
C99D H99F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C66 H66B N4D^b 0.99 2.67 3.611(15) 158.0 2_656 yes
C70 H70B O2 0.99 2.47 3.364(5) 149.4 . yes
C74 H74A N4^a 0.99 2.55 3.508(16) 162.5 2_656 yes
C74 H74A N4D^b 0.99 2.65 3.59(3) 159.2 2_656 yes
C78^a H78A^a O2 0.99 2.20 3.160(7) 162.0 . yes
C79D^b H79C^b N1D^b 0.99 2.48 3.31(3) 140.6 2_766 yes
O3 H3O O1 0.84 1.67 2.456(4) 155.3 2_666 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1S C2S C3S C4S -179.8(6) . . . . ?
C2S C3S C4S C5S 176.0(9) . . . . ?
C3S C4S C5S C6S 175.0(10) . . . . ?
C7S C8S C9S C10S 175(3) . . . . ?
C8S C9S C10S C11S 177(6) . . . . ?
C9S C10S C11S C12S 180(4) . . . . ?
C58 C1 C2 C3 -12.8(12) . . . . ?
C58 C1 C2 C4 -179.8(7) . . . . ?
C1 C2 C3 N1 172(4) . . . . ?
C4 C2 C3 N1 -20(4) . . . . ?
C1 C2 C4 C5 9.8(12) . . . . ?
C3 C2 C4 C5 -158.3(7) . . . . ?
C1 C2 C4 C9 -170.3(9) . . . . ?
C3 C2 C4 C9 21.6(11) . . . . ?
C9 C4 C5 C6 0.6(11) . . . . ?
C2 C4 C5 C6 -179.5(7) . . . . ?
C4 C5 C6 C7 1.8(12) . . . . ?
C4 C5 C6 C14 178.9(6) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C14 C6 C7 C8 -179.0(16) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C6 C7 C8 C10 -179.3(15) . . . . ?
C5 C4 C9 C8 -2.8(19) . . . . ?
C2 C4 C9 C8 177.4(15) . . . . ?
C7 C8 C9 C4 2(3) . . . . ?
C10 C8 C9 C4 -178.1(13) . . . . ?
C7 C8 C10 C11 -23(2) . . . . ?
C9 C8 C10 C11 157.2(19) . . . . ?
C7 C8 C10 C13 -145(2) . . . . ?
C9 C8 C10 C13 36(2) . . . . ?
C7 C8 C10 C12 95(2) . . . . ?
C9 C8 C10 C12 -84(2) . . . . ?
C5 C6 C14 C15 155.5(7) . . . . ?
C7 C6 C14 C15 -27.7(13) . . . . ?
C6 C14 C15 C16 2(4) . . . . ?
C6 C14 C15 C17 -179.0(6) . . . . ?
C14 C15 C17 C18 17.7(11) . . . . ?
C16 C15 C17 C18 -164(4) . . . . ?
C14 C15 C17 C22 -163.7(8) . . . . ?
C16 C15 C17 C22 15(4) . . . . ?
C22 C17 C18 C19 0.0(11) . . . . ?
C15 C17 C18 C19 178.6(7) . . . . ?
C17 C18 C19 C20 4.1(12) . . . . ?
C17 C18 C19 C27 -177.0(6) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C27 C19 C20 C21 -179.0(19) . . . . ?
C19 C20 C21 C22 -7(3) . . . . ?
C19 C20 C21 C23 -177.2(17) . . . . ?
C18 C17 C22 C21 -7.8(19) . . . . ?
C15 C17 C22 C21 173.5(17) . . . . ?
C20 C21 C22 C17 11(3) . . . . ?
C23 C21 C22 C17 -177.9(14) . . . . ?
C20 C21 C23 C26 -29(3) . . . . ?
C22 C21 C23 C26 161(2) . . . . ?
C20 C21 C23 C24 92(3) . . . . ?
C22 C21 C23 C24 -78(2) . . . . ?
C20 C21 C23 C25 -149(3) . . . . ?
C22 C21 C23 C25 41(2) . . . . ?
C18 C19 C27 C28 159.1(7) . . . . ?
C20 C19 C27 C28 -22.1(13) . . . . ?
C19 C27 C28 C29 -2(3) . . . . ?
C19 C27 C28 C30 -176.2(7) . . . . ?
C27 C28 C30 C31 11.0(11) . . . . ?
C29 C28 C30 C31 -164(3) . . . . ?
C27 C28 C30 C35 -169.2(11) . . . . ?
C29 C28 C30 C35 16(3) . . . . ?
C35 C30 C31 C32 -1.9(13) . . . . ?
C28 C30 C31 C32 177.8(6) . . . . ?
C30 C31 C32 C33 1.7(12) . . . . ?
C30 C31 C32 C40 -178.1(6) . . . . ?
C31 C32 C33 C34 -3(2) . . . . ?
C40 C32 C33 C34 176.5(14) . . . . ?
C32 C33 C34 C35 5(3) . . . . ?
C32 C33 C34 C36 -177.2(15) . . . . ?
C31 C30 C35 C34 4(2) . . . . ?
C28 C30 C35 C34 -176.1(15) . . . . ?
C33 C34 C35 C30 -5(3) . . . . ?
C36 C34 C35 C30 176.8(14) . . . . ?
C33 C34 C36 C38 -8(2) . . . . ?
C35 C34 C36 C38 170.1(15) . . . . ?
C33 C34 C36 C39 112(2) . . . . ?
C35 C34 C36 C39 -70.6(18) . . . . ?
C33 C34 C36 C37 -128.0(19) . . . . ?
C35 C34 C36 C37 50.0(19) . . . . ?
C31 C32 C40 C41 163.9(7) . . . . ?
C33 C32 C40 C41 -16.0(14) . . . . ?
C32 C40 C41 C42 0(2) . . . . ?
C32 C40 C41 C43 -176.7(7) . . . . ?
C40 C41 C43 C44 16.3(12) . . . . ?
C42 C41 C43 C44 -160.8(18) . . . . ?
C40 C41 C43 C48 -162.3(13) . . . . ?
C42 C41 C43 C48 21(2) . . . . ?
C48 C43 C44 C45 -0.2(14) . . . . ?
C41 C43 C44 C45 -178.8(6) . . . . ?
C43 C44 C45 C46 -0.1(13) . . . . ?
C43 C44 C45 C53 -179.6(6) . . . . ?
C44 C45 C46 C47 -5(2) . . . . ?
C53 C45 C46 C47 174.5(16) . . . . ?
C45 C46 C47 C48 10(3) . . . . ?
C45 C46 C47 C49 -175.1(15) . . . . ?
C44 C43 C48 C47 5(3) . . . . ?
C41 C43 C48 C47 -176.1(17) . . . . ?
C46 C47 C48 C43 -10(3) . . . . ?
C49 C47 C48 C43 174.9(17) . . . . ?
C46 C47 C49 C50 -171.4(19) . . . . ?
C48 C47 C49 C50 4(2) . . . . ?
C46 C47 C49 C51 -53(2) . . . . ?
C48 C47 C49 C51 122(2) . . . . ?
C46 C47 C49 C52 66(2) . . . . ?
C48 C47 C49 C52 -119(2) . . . . ?
C46 C45 C53 C54 -15.7(15) . . . . ?
C44 C45 C53 C54 163.7(8) . . . . ?
C45 C53 C54 C55 -4.3(15) . . . . ?
C45 C53 C54 C56 -178.1(7) . . . . ?
C53 C54 C56 C57 9.9(12) . . . . ?
C55 C54 C56 C57 -164.2(10) . . . . ?
C53 C54 C56 C61 -168.4(13) . . . . ?
C55 C54 C56 C61 17.5(17) . . . . ?
C61 C56 C57 C58 0.3(15) . . . . ?
C54 C56 C57 C58 -178.1(7) . . . . ?
C56 C57 C58 C59 1.0(13) . . . . ?
C56 C57 C58 C1 179.0(6) . . . . ?
C2 C1 C58 C57 167.6(7) . . . . ?
C2 C1 C58 C59 -14.5(15) . . . . ?
C57 C58 C59 C60 -3(3) . . . . ?
C1 C58 C59 C60 179(2) . . . . ?
C58 C59 C60 C61 4(4) . . . . ?
C58 C59 C60 C62 -179.0(19) . . . . ?
C57 C56 C61 C60 0(3) . . . . ?
C54 C56 C61 C60 179(2) . . . . ?
C59 C60 C61 C56 -2(4) . . . . ?
C62 C60 C61 C56 -180(2) . . . . ?
C59 C60 C62 C64 120(3) . . . . ?
C61 C60 C62 C64 -63(3) . . . . ?
C59 C60 C62 C65 2(3) . . . . ?
C61 C60 C62 C65 179(3) . . . . ?
C59 C60 C62 C63 -119(3) . . . . ?
C61 C60 C62 C63 59(3) . . . . ?
C4D C1D C2D C3D -16(2) . . . . ?
C4D C1D C2D C58D 178.7(12) . . . . ?
C1D C2D C3D N1D 172(5) . . . . ?
C58D C2D C3D N1D -21(6) . . . . ?
C1D C2D C58D C57D -14(2) . . . . ?
C3D C2D C58D C57D 179.4(12) . . . . ?
C1D C2D C58D C59D 165.7(18) . . . . ?
C3D C2D C58D C59D -1(2) . . . . ?
C59D C58D C57D C56D -1(2) . . . . ?
C2D C58D C57D C56D 179.0(11) . . . . ?
C58D C57D C56D C61D 1(2) . . . . ?
C58D C57D C56D C53D 179.6(11) . . . . ?
C57D C56D C61D C60D -2(5) . . . . ?
C53D C56D C61D C60D 180(4) . . . . ?
C56D C61D C60D C59D 3(7) . . . . ?
C56D C61D C60D C62D 176(3) . . . . ?
C57D C58D C59D C60D 2(4) . . . . ?
C2D C58D C59D C60D -178(3) . . . . ?
C61D C60D C59D C58D -3(7) . . . . ?
C62D C60D C59D C58D -176(3) . . . . ?
C61D C60D C62D C64D -77(5) . . . . ?
C59D C60D C62D C64D 96(4) . . . . ?
C61D C60D C62D C65D 163(5) . . . . ?
C59D C60D C62D C65D -24(5) . . . . ?
C61D C60D C62D C63D 45(5) . . . . ?
C59D C60D C62D C63D -142(4) . . . . ?
C57D C56D C53D C54D -171.1(13) . . . . ?
C61D C56D C53D C54D 7(3) . . . . ?
C56D C53D C54D C55D -4(3) . . . . ?
C56D C53D C54D C45D -178.6(12) . . . . ?
C53D C54D C55D N5D 108(10) . . . . ?
C45D C54D C55D N5D -77(11) . . . . ?
C53D C54D C45D C44D -7(2) . . . . ?
C55D C54D C45D C44D 178.0(18) . . . . ?
C53D C54D C45D C46D 170.7(19) . . . . ?
C55D C54D C45D C46D -4(3) . . . . ?
C46D C45D C44D C43D 4(2) . . . . ?
C54D C45D C44D C43D -178.4(12) . . . . ?
C45D C44D C43D C48D -1(2) . . . . ?
C45D C44D C43D C40D -179.9(10) . . . . ?
C44D C43D C48D C47D -8(4) . . . . ?
C40D C43D C48D C47D 171(3) . . . . ?
C43D C48D C47D C46D 13(5) . . . . ?
C43D C48D C47D C49D -175(3) . . . . ?
C44D C45D C46D C47D 2(3) . . . . ?
C54D C45D C46D C47D -176(2) . . . . ?
C48D C47D C46D C45D -10(5) . . . . ?
C49D C47D C46D C45D 177(2) . . . . ?
C48D C47D C49D C51D -12(4) . . . . ?
C46D C47D C49D C51D 160(3) . . . . ?
C48D C47D C49D C52D -129(4) . . . . ?
C46D C47D C49D C52D 43(3) . . . . ?
C48D C47D C49D C50D 111(4) . . . . ?
C46D C47D C49D C50D -77(3) . . . . ?
C44D C43D C40D C41D -169.3(12) . . . . ?
C48D C43D C40D C41D 12(3) . . . . ?
C43D C40D C41D C42D -3(4) . . . . ?
C43D C40D C41D C32D 179.4(11) . . . . ?
C40D C41D C42D N4D 111(15) . . . . ?
C32D C41D C42D N4D -71(17) . . . . ?
C40D C41D C32D C33D 174.1(17) . . . . ?
C42D C41D C32D C33D -3(4) . . . . ?
C40D C41D C32D C31D -5.4(19) . . . . ?
C42D C41D C32D C31D 177(3) . . . . ?
C33D C32D C31D C30D 2(2) . . . . ?
C41D C32D C31D C30D -179.0(11) . . . . ?
C32D C31D C30D C35D 1(2) . . . . ?
C32D C31D C30D C27D 179.4(10) . . . . ?
C31D C30D C35D C34D -6(4) . . . . ?
C27D C30D C35D C34D 176(2) . . . . ?
C30D C35D C34D C33D 8(5) . . . . ?
C30D C35D C34D C36D -178(2) . . . . ?
C31D C32D C33D C34D 1(3) . . . . ?
C41D C32D C33D C34D -178(2) . . . . ?
C35D C34D C33D C32D -6(4) . . . . ?
C36D C34D C33D C32D 180(2) . . . . ?
C35D C34D C36D C39D -114(3) . . . . ?
C33D C34D C36D C39D 59(3) . . . . ?
C35D C34D C36D C37D 9(4) . . . . ?
C33D C34D C36D C37D -178(2) . . . . ?
C35D C34D C36D C38D 131(3) . . . . ?
C33D C34D C36D C38D -56(3) . . . . ?
C31D C30D C27D C28D -162.6(12) . . . . ?
C35D C30D C27D C28D 16(2) . . . . ?
C30D C27D C28D C29D -5(5) . . . . ?
C30D C27D C28D C19D 176.4(11) . . . . ?
C27D C28D C29D N3D 106(19) . . . . ?
C19D C28D C29D N3D -76(22) . . . . ?
C27D C28D C19D C18D -13(2) . . . . ?
C29D C28D C19D C18D 169(5) . . . . ?
C27D C28D C19D C20D 168.0(16) . . . . ?
C29D C28D C19D C20D -11(5) . . . . ?
C20D C19D C18D C17D 1(2) . . . . ?
C28D C19D C18D C17D -178.6(12) . . . . ?
C19D C18D C17D C22D -5(2) . . . . ?
C19D C18D C17D C14D 177.5(11) . . . . ?
C18D C17D C22D C21D 11(3) . . . . ?
C14D C17D C22D C21D -172(3) . . . . ?
C17D C22D C21D C20D -12(6) . . . . ?
C17D C22D C21D C23D 175(3) . . . . ?
C18D C19D C20D C21D -2(4) . . . . ?
C28D C19D C20D C21D 177(3) . . . . ?
C22D C21D C20D C19D 7(6) . . . . ?
C23D C21D C20D C19D -179(2) . . . . ?
C22D C21D C23D C26D 152(4) . . . . ?
C20D C21D C23D C26D -21(4) . . . . ?
C22D C21D C23D C25D 32(5) . . . . ?
C20D C21D C23D C25D -140(4) . . . . ?
C22D C21D C23D C24D -88(4) . . . . ?
C20D C21D C23D C24D 99(4) . . . . ?
C18D C17D C14D C15D -157.5(12) . . . . ?
C22D C17D C14D C15D 25(2) . . . . ?
C17D C14D C15D C16D 5(6) . . . . ?
C17D C14D C15D C6D 179.2(11) . . . . ?
C14D C15D C6D C5D -19.5(19) . . . . ?
C16D C15D C6D C5D 155(6) . . . . ?
C14D C15D C6D C7D 161.5(16) . . . . ?
C16D C15D C6D C7D -24(6) . . . . ?
C7D C6D C5D C4D 0(2) . . . . ?
C15D C6D C5D C4D -179.2(11) . . . . ?
C6D C5D C4D C9D -5(2) . . . . ?
C6D C5D C4D C1D 178.2(11) . . . . ?
C2D C1D C4D C5D -161.6(13) . . . . ?
C2D C1D C4D C9D 21(2) . . . . ?
C5D C4D C9D C8D 7(3) . . . . ?
C1D C4D C9D C8D -176(2) . . . . ?
C4D C9D C8D C7D -4(5) . . . . ?
C4D C9D C8D C10D 169(2) . . . . ?
C5D C6D C7D C8D 3(3) . . . . ?
C15D C6D C7D C8D -178(3) . . . . ?
C9D C8D C7D C6D -1(5) . . . . ?
C10D C8D C7D C6D -175(2) . . . . ?
C9D C8D C10D C13D 131(3) . . . . ?
C7D C8D C10D C13D -56(3) . . . . ?
C9D C8D C10D C11D 9(4) . . . . ?
C7D C8D C10D C11D -178(3) . . . . ?
C9D C8D C10D C12D -110(4) . . . . ?
C7D C8D C10D C12D 63(3) . . . . ?
C74 N6 C66 C67 -176.2(3) . . . . ?
C70 N6 C66 C67 -55.8(4) . . . . ?
C78 N6 C66 C67 63.5(5) . . . . ?
C78D N6 C66 C67 51.8(8) . . . . ?
N6 C66 C67 C68 176.1(3) . . . . ?
C66 C67 C68 C69 174.3(4) . . . . ?
C66 N6 C70 C71 -63.9(5) . . . . ?
C74 N6 C70 C71 55.5(5) . . . . ?
C78 N6 C70 C71 170.8(4) . . . . ?
C78D N6 C70 C71 -165.8(9) . . . . ?
N6 C70 C71 C72 176.4(4) . . . . ?
C70 C71 C72 C73 172.4(4) . . . . ?
C66 N6 C74 C75 175.5(4) . . . . ?
C70 N6 C74 C75 54.4(5) . . . . ?
C78 N6 C74 C75 -59.5(5) . . . . ?
C78D N6 C74 C75 -72.4(10) . . . . ?
N6 C74 C75 C76 176.1(4) . . . . ?
C74 C75 C76 C77 -77.1(7) . . . . ?
C66 N6 C78 C79 69.8(6) . . . . ?
C74 N6 C78 C79 -50.9(6) . . . . ?
C70 N6 C78 C79 -167.8(5) . . . . ?
N6 C78 C79 C80 -176.1(6) . . . . ?
C78 C79 C80 C81 -171.5(7) . . . . ?
C66 N6 C78D C79D 66.3(16) . . . . ?
C74 N6 C78D C79D -52(2) . . . . ?
C70 N6 C78D C79D 179.5(14) . . . . ?
N6 C78D C79D C80D 179.5(16) . . . . ?
C78D C79D C80D C81D -59(3) . . . . ?
O2 P1 C83 C84 90.4(4) . . . . ?
O1 P1 C83 C84 -33.7(4) . . . . ?
O3 P1 C83 C84 -150.2(3) . . . . ?
P1 C83 C84 C85 -173.1(13) . . . . ?
P1 C83 C84 C85D -177(4) . . . . ?
C83 C84 C85 C97 170.1(14) . . . . ?
C83 C84 C85 C86 -13(3) . . . . ?
C97 C85 C86 C87 -4(3) . . . . ?
C84 C85 C86 C87 179.2(15) . . . . ?
C85 C86 C87 C95 0(2) . . . . ?
C85 C86 C87 C88 -178.0(15) . . . . ?
C86 C87 C88 C89 179.2(11) . . . . ?
C95 C87 C88 C89 0.5(8) . . . . ?
C86 C87 C88 C99 59.8(13) . . . . ?
C95 C87 C88 C99 -118.8(8) . . . . ?
C86 C87 C88 C98 -62.6(13) . . . . ?
C95 C87 C88 C98 118.8(8) . . . . ?
C87 C88 C89 C90 179.2(5) . . . . ?
C99 C88 C89 C90 -61.6(7) . . . . ?
C98 C88 C89 C90 61.4(7) . . . . ?
C87 C88 C89 C94 0.0(5) . . . . ?
C99 C88 C89 C94 119.2(5) . . . . ?
C98 C88 C89 C94 -117.8(6) . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C88 C89 C90 C91 -179.1(5) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C89 0.0 . . . . ?
C92 C93 C94 C95 179.7(7) . . . . ?
C90 C89 C94 C93 0.0 . . . . ?
C88 C89 C94 C93 179.3(5) . . . . ?
C90 C89 C94 C95 -179.8(6) . . . . ?
C88 C89 C94 C95 -0.5(6) . . . . ?
C86 C87 C95 C96 2.7(15) . . . . ?
C88 C87 C95 C96 -178.6(8) . . . . ?
C86 C87 C95 C94 -179.7(10) . . . . ?
C88 C87 C95 C94 -0.9(9) . . . . ?
C93 C94 C95 C96 -1.6(15) . . . . ?
C89 C94 C95 C96 178.1(10) . . . . ?
C93 C94 C95 C87 -178.9(5) . . . . ?
C89 C94 C95 C87 0.9(8) . . . . ?
C87 C95 C96 C97 -2.5(16) . . . . ?
C94 C95 C96 C97 -179.5(12) . . . . ?
C95 C96 C97 C85 -1(2) . . . . ?
C86 C85 C97 C96 4(3) . . . . ?
C84 C85 C97 C96 -179.0(16) . . . . ?
C83 C84 C85D C97D 161(5) . . . . ?
C83 C84 C85D C86D -7(9) . . . . ?
C97D C85D C86D C87D 4(10) . . . . ?
C84 C85D C86D C87D 172(5) . . . . ?
C85D C86D C87D C95D 2(7) . . . . ?
C85D C86D C87D C88D 173(5) . . . . ?
C86D C87D C88D C99D 62(4) . . . . ?
C95D C87D C88D C99D -127(3) . . . . ?
C86D C87D C88D C89D -178(4) . . . . ?
C95D C87D C88D C89D -7(3) . . . . ?
C86D C87D C88D C98D -58(4) . . . . ?
C95D C87D C88D C98D 113(3) . . . . ?
C87D C88D C89D C90D -177.9(16) . . . . ?
C99D C88D C89D C90D -62(2) . . . . ?
C98D C88D C89D C90D 63(2) . . . . ?
C87D C88D C89D C94D 5.2(18) . . . . ?
C99D C88D C89D C94D 120.7(17) . . . . ?
C98D C88D C89D C94D -113.5(19) . . . . ?
C94D C89D C90D C91D 0.0 . . . . ?
C88D C89D C90D C91D -176.7(19) . . . . ?
C89D C90D C91D C92D 0.0 . . . . ?
C90D C91D C92D C93D 0.0 . . . . ?
C91D C92D C93D C94D 0.0 . . . . ?
C92D C93D C94D C89D 0.0 . . . . ?
C92D C93D C94D C95D 179(3) . . . . ?
C90D C89D C94D C93D 0.0 . . . . ?
C88D C89D C94D C93D 177.2(16) . . . . ?
C90D C89D C94D C95D -179(2) . . . . ?
C88D C89D C94D C95D -2(2) . . . . ?
C86D C87D C95D C96D -8(6) . . . . ?
C88D C87D C95D C96D 180(3) . . . . ?
C86D C87D C95D C94D 178(4) . . . . ?
C88D C87D C95D C94D 6(3) . . . . ?
C93D C94D C95D C96D 5(5) . . . . ?
C89D C94D C95D C96D -175(4) . . . . ?
C93D C94D C95D C87D 178.6(19) . . . . ?
C89D C94D C95D C87D -2(3) . . . . ?
C87D C95D C96D C97D 6(6) . . . . ?
C94D C95D C96D C97D 178(4) . . . . ?
C86D C85D C97D C96D -6(11) . . . . ?
C84 C85D C97D C96D -175(5) . . . . ?
C95D C96D C97D C85D 1(8) . . . . ?
