#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/87/4118710.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_4118710
loop_
_publ_author_name
'Albert C. Fahrenbach'
'Zhixue Zhu'
'Dennis Cao'
'Wei-Guang Liu'
'Hao Li'
'Sanjeev K. Dey'
'Subhadeep Basu'
'Ali Trabolsi'
'Youssry Y. Botros'
'William A. Goddard'
'J. Fraser Stoddart'
_publ_section_title
;
 Radically Enhanced Molecular Switches
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16275
_journal_page_last               16288
_journal_paper_doi               10.1021/ja306044r
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'2(C44 H56 N8 O8), 2(C36 H32 N4), C6 H14 O, 8(F6 P), 9(C2 H3 N)'
_chemical_formula_sum            'C92 H108.5 F24 N16.5 O9 P4'
_chemical_formula_weight         2169.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.784(6)
_cell_angle_beta                 90.188(6)
_cell_angle_gamma                99.938(5)
_cell_formula_units_Z            4
_cell_length_a                   15.2916(13)
_cell_length_b                   26.090(2)
_cell_length_c                   26.927(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.27
_cell_measurement_theta_min      3.42
_cell_volume                     10265.7(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.5822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       needle
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2669
_refine_ls_number_reflns         20948
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.1049
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.3438
_reflns_number_gt                10743
_reflns_number_total             20948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja306044r_si_002.cif
_cod_data_source_block           C92H108.50F24N16.50O9P4
_cod_original_cell_volume        10265.5(15)
_cod_original_formula_sum        'C92 H108.50 F24 N16.50 O9 P4'
_cod_database_code               4118710
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
P1 P 0.7551(3) 0.79134(15) 0.04957(16) 0.0539(11) Uani 1 1 d .
P2 P 0.0339(4) 0.1469(2) 0.2395(2) 0.0928(17) Uani 1 1 d .
P3 P 0.2307(4) 0.8469(3) 0.2533(2) 0.0959(17) Uani 1 1 d .
P4 P 0.1343(2) 0.4959(2) 0.24905(18) 0.0571(10) Uani 1 1 d .
P5 P 0.5000 0.5000 0.0000 0.0461(14) Uani 1 2 d S
P6 P 0.5876(3) 0.21617(17) 0.44980(17) 0.0624(12) Uani 1 1 d .
P7 P 0.7046(3) 0.24789(17) 0.97477(16) 0.0591(12) Uani 1 1 d .
P8 P 0.5000 0.5000 0.5000 0.0466(14) Uani 1 2 d S
P9 P 0.8560(3) 0.75910(19) 0.52373(17) 0.0658(13) Uani 1 1 d .
F1 F 0.6828(6) 0.7477(3) 0.0666(4) 0.069(2) Uani 1 1 d .
F2 F 0.8086(6) 0.8036(4) 0.1036(4) 0.087(3) Uani 1 1 d .
F3 F 0.8112(6) 0.7456(4) 0.0259(4) 0.081(3) Uani 1 1 d .
F4 F 0.6975(6) 0.8352(3) 0.0745(4) 0.088(3) Uani 1 1 d .
F5 F 0.8256(6) 0.8340(4) 0.0320(4) 0.084(3) Uani 1 1 d .
F6 F 0.7018(6) 0.7784(4) -0.0031(4) 0.083(3) Uani 1 1 d .
F7 F 0.0473(6) 0.1652(4) 0.3002(4) 0.091(3) Uani 1 1 d .
F8 F 0.0206(10) 0.1307(6) 0.1801(5) 0.162(7) Uani 1 1 d .
F9 F -0.0598(8) 0.1654(6) 0.2462(6) 0.147(6) Uani 1 1 d .
F10 F -0.0097(8) 0.0890(4) 0.2423(5) 0.112(4) Uani 1 1 d .
F11 F 0.0751(12) 0.2068(6) 0.2376(6) 0.180(8) Uani 1 1 d .
F12 F 0.1271(8) 0.1310(7) 0.2381(6) 0.178(7) Uani 1 1 d .
F13 F 0.2270(7) 0.8617(5) 0.3150(4) 0.099(3) Uani 1 1 d .
F14 F 0.2357(8) 0.8333(5) 0.1928(4) 0.119(4) Uani 1 1 d .
F15 F 0.1347(7) 0.8473(7) 0.2470(5) 0.157(6) Uani 1 1 d .
F16 F 0.3318(8) 0.8453(6) 0.2591(6) 0.160(6) Uani 1 1 d .
F17 F 0.2476(10) 0.9090(5) 0.2558(5) 0.143(5) Uani 1 1 d .
F18 F 0.2167(10) 0.7847(5) 0.2510(6) 0.154(5) Uani 1 1 d .
F19 F 0.1254(5) 0.4805(4) 0.1880(3) 0.070(3) Uani 1 1 d .
F20 F 0.1415(5) 0.5110(4) 0.3099(3) 0.070(3) Uani 1 1 d .
F21 F 0.1100(7) 0.4337(4) 0.2484(3) 0.078(3) Uani 1 1 d .
F22 F 0.0315(4) 0.4989(4) 0.2503(4) 0.070(2) Uani 1 1 d .
F23 F 0.2367(5) 0.4924(6) 0.2476(5) 0.123(5) Uani 1 1 d .
F24 F 0.1567(6) 0.5577(4) 0.2492(4) 0.082(3) Uani 1 1 d .
F25 F 0.5636(5) 0.4828(3) 0.0383(3) 0.059(2) Uani 1 1 d .
F26 F 0.4211(5) 0.4940(3) 0.0379(3) 0.055(2) Uani 1 1 d .
F27 F 0.5294(5) 0.5612(3) 0.0298(3) 0.053(2) Uani 1 1 d .
F28 F 0.5370(6) 0.2571(3) 0.4318(4) 0.087(3) Uani 1 1 d .
F29 F 0.5117(7) 0.1684(4) 0.4227(4) 0.089(3) Uani 1 1 d .
F30 F 0.5345(7) 0.2237(4) 0.5004(4) 0.096(3) Uani 1 1 d .
F31 F 0.6396(8) 0.1760(4) 0.4684(4) 0.105(4) Uani 1 1 d .
F32 F 0.6637(6) 0.2647(3) 0.4780(4) 0.080(3) Uani 1 1 d .
F33 F 0.6392(7) 0.2101(5) 0.3985(4) 0.112(4) Uani 1 1 d .
F34 F 0.7105(8) 0.1993(5) 0.9297(4) 0.116(4) Uani 1 1 d .
F35 F 0.6972(6) 0.2996(3) 1.0209(3) 0.068(2) Uani 1 1 d .
F36 F 0.7300(6) 0.2869(4) 0.9372(3) 0.080(3) Uani 1 1 d .
F37 F 0.8065(6) 0.2535(4) 0.9918(4) 0.091(3) Uani 1 1 d .
F38 F 0.6747(7) 0.2115(4) 1.0141(4) 0.090(3) Uani 1 1 d .
F39 F 0.6021(6) 0.2446(4) 0.9588(4) 0.085(3) Uani 1 1 d .
F40 F 0.4240(5) 0.5066(3) 0.4614(3) 0.058(2) Uani 1 1 d .
F41 F 0.5751(5) 0.5202(3) 0.4645(3) 0.059(2) Uani 1 1 d .
F42 F 0.4975(5) 0.4391(3) 0.4684(3) 0.055(2) Uani 1 1 d .
F43 F 0.7551(6) 0.7620(4) 0.5385(4) 0.091(3) Uani 1 1 d .
F44 F 0.8181(6) 0.7054(4) 0.4803(4) 0.086(3) Uani 1 1 d .
F45 F 0.9523(6) 0.7517(6) 0.5080(4) 0.116(4) Uani 1 1 d .
F46 F 0.8914(9) 0.8059(7) 0.5674(6) 0.188(8) Uani 1 1 d .
F47 F 0.8475(7) 0.7895(4) 0.4805(4) 0.101(3) Uani 1 1 d .
F48 F 0.8597(7) 0.7223(6) 0.5632(4) 0.119(5) Uani 1 1 d .
O1 O 1.0647(9) 0.6228(6) 0.1279(9) 0.160(9) Uani 1 1 d .
O2 O 1.0178(9) 0.7263(5) 0.1459(6) 0.099(4) Uani 1 1 d .
O3 O 1.0012(8) 0.8417(5) 0.1608(4) 0.081(3) Uani 1 1 d .
O4 O 0.9188(11) 0.9289(5) 0.2054(5) 0.095(4) Uani 1 1 d .
O5 O 0.5799(13) 0.9493(5) 0.3024(6) 0.106(5) Uani 1 1 d .
O6 O 0.4712(12) 0.8816(5) 0.3503(6) 0.122(6) Uani 1 1 d .
O7 O 0.4053(11) 0.7757(6) 0.3613(6) 0.103(5) Uani 1 1 d .
O8 O 0.2860(7) 0.6800(4) 0.3789(4) 0.069(3) Uani 1 1 d .
O1' O 0.1841(8) 0.3083(4) 0.1196(5) 0.075(3) Uani 1 1 d .
O2' O 0.2524(8) 0.2101(5) 0.1317(5) 0.084(4) Uani 1 1 d .
O3' O 0.2532(8) 0.1031(4) 0.1483(4) 0.082(3) Uani 1 1 d .
O4' O 0.3383(11) 0.0365(5) 0.1917(5) 0.095(4) Uani 1 1 d .
O5' O 0.6939(12) 0.0790(5) 0.2872(5) 0.096(4) Uani 1 1 d .
O6' O 0.8172(9) 0.1698(5) 0.3367(5) 0.092(4) Uani 1 1 d .
O7' O 0.8911(9) 0.2833(5) 0.3507(7) 0.102(5) Uani 1 1 d .
O8' O 1.0089(8) 0.3830(5) 0.3854(6) 0.096(4) Uani 1 1 d .
N1 N 0.8013(7) 0.5288(4) 0.1059(4) 0.044(3) Uani 1 1 d .
N2 N 0.8764(8) 0.5167(4) 0.1213(5) 0.048(3) Uani 1 1 d .
N3 N 0.9407(8) 0.5330(4) 0.0912(4) 0.048(3) Uani 1 1 d .
N4 N 0.3758(7) 0.6058(4) 0.4042(4) 0.040(3) Uani 1 1 d .
N5 N 0.4273(8) 0.5774(4) 0.3723(4) 0.045(3) Uani 1 1 d .
N6 N 0.5106(8) 0.5975(4) 0.3878(4) 0.042(3) Uani 1 1 d .
N7 N 0.6396(7) 0.7147(4) 0.3811(4) 0.038(3) Uani 1 1 d .
N8 N 0.7383(7) 0.6510(4) 0.1198(4) 0.039(3) Uani 1 1 d .
N9 N 0.5059(7) 0.7889(4) 0.1937(5) 0.042(3) Uani 1 1 d .
N10 N 0.9280(8) 0.8260(4) 0.3144(6) 0.053(3) Uani 1 1 d .
N11 N 0.8667(6) 0.5775(4) 0.3086(5) 0.038(3) Uani 1 1 d .
N12 N 0.4461(6) 0.5418(4) 0.1877(4) 0.037(3) Uani 1 1 d .
N1' N 0.4518(7) 0.3977(5) 0.1106(5) 0.046(3) Uani 1 1 d .
N2' N 0.3804(8) 0.4174(5) 0.1262(5) 0.050(3) Uani 1 1 d .
N3' N 0.3118(7) 0.3880(4) 0.0963(4) 0.036(3) Uani 1 1 d .
N4' N 0.9238(7) 0.4701(4) 0.4092(4) 0.041(3) Uani 1 1 d .
N5' N 0.8725(8) 0.4886(4) 0.3794(5) 0.050(3) Uani 1 1 d .
N6' N 0.7896(8) 0.4742(4) 0.3926(5) 0.046(3) Uani 1 1 d .
N7' N 0.6528(7) 0.3514(4) 0.3803(4) 0.039(3) Uani 1 1 d .
N8' N 0.5154(7) 0.2815(4) 0.1181(4) 0.036(3) Uani 1 1 d .
N9' N 0.4218(7) 0.4520(4) 0.3126(4) 0.035(3) Uani 1 1 d .
N10' N 0.8206(7) 0.4228(4) 0.1875(4) 0.036(3) Uani 1 1 d .
N11' N 0.7321(9) 0.1771(4) 0.1847(5) 0.053(3) Uani 1 1 d .
N12' N 0.3345(8) 0.2038(4) 0.3061(5) 0.044(3) Uani 1 1 d .
C1 C 0.8185(8) 0.5545(5) 0.0664(5) 0.034(3) Uani 1 1 d .
C2 C 0.9073(10) 0.5579(5) 0.0581(6) 0.050(4) Uani 1 1 d .
H2 H 0.9393 0.5744 0.0341 0.060 Uiso 1 1 calc R
C3 C 1.0319(9) 0.5298(7) 0.1017(6) 0.061(5) Uani 1 1 d .
H3A H 1.0653 0.5288 0.0702 0.073 Uiso 1 1 calc R
H3B H 1.0340 0.4962 0.1123 0.073 Uiso 1 1 calc R
C4 C 1.0740(10) 0.5759(6) 0.1423(6) 0.061(4) Uani 1 1 d .
H4A H 1.0451 0.5750 0.1750 0.073 Uiso 1 1 calc R
H4B H 1.1377 0.5746 0.1471 0.073 Uiso 1 1 calc R
C5 C 1.1147(14) 0.6649(10) 0.1416(11) 0.115(9) Uani 1 1 d .
H5A H 1.1733 0.6590 0.1282 0.138 Uiso 1 1 calc R
H5B H 1.1217 0.6724 0.1794 0.138 Uiso 1 1 calc R
C6 C 1.0992(12) 0.7123(9) 0.1303(9) 0.106(7) Uani 1 1 d .
H6A H 1.1474 0.7420 0.1469 0.127 Uiso 1 1 calc R
H6B H 1.1018 0.7083 0.0928 0.127 Uiso 1 1 calc R
C7 C 0.9789(13) 0.7518(7) 0.1131(8) 0.088(6) Uani 1 1 d .
H7A H 0.9165 0.7529 0.1221 0.105 Uiso 1 1 calc R
H7B H 0.9784 0.7301 0.0774 0.105 Uiso 1 1 calc R
C8 C 1.0247(13) 0.8063(7) 0.1154(7) 0.084(5) Uani 1 1 d .
H8A H 1.0898 0.8075 0.1160 0.101 Uiso 1 1 calc R
H8B H 1.0074 0.8176 0.0848 0.101 Uiso 1 1 calc R
C9 C 1.0415(15) 0.8978(8) 0.1655(8) 0.100(6) Uani 1 1 d .
H9A H 1.0195 0.9111 0.1372 0.120 Uiso 1 1 calc R
H9B H 1.1071 0.9019 0.1647 0.120 Uiso 1 1 calc R
C10 C 1.0129(12) 0.9293(7) 0.2186(12) 0.129(11) Uani 1 1 d .
H10A H 1.0188 0.9103 0.2459 0.155 Uiso 1 1 calc R
H10B H 1.0473 0.9662 0.2292 0.155 Uiso 1 1 calc R
C11 C 0.8742(13) 0.9414(7) 0.2500(13) 0.101(9) Uani 1 1 d .
C12 C 0.908(2) 0.9560(7) 0.2977(9) 0.138(12) Uani 1 1 d .
H12 H 0.9695 0.9606 0.3054 0.166 Uiso 1 1 calc R
C13 C 0.8426(17) 0.9649(7) 0.3391(10) 0.100(7) Uani 1 1 d .
H13 H 0.8630 0.9729 0.3739 0.120 Uiso 1 1 calc R
C14 C 0.757(2) 0.9618(7) 0.3279(9) 0.110(8) Uani 1 1 d .
H14 H 0.7184 0.9703 0.3549 0.132 Uiso 1 1 calc R
C15 C 0.7213(14) 0.9455(6) 0.2747(8) 0.068(5) Uani 1 1 d .
C16 C 0.630(2) 0.9416(7) 0.2650(15) 0.132(12) Uani 1 1 d U
C17 C 0.5935(18) 0.9265(8) 0.2119(12) 0.111(8) Uani 1 1 d .
H17 H 0.5317 0.9217 0.2039 0.133 Uiso 1 1 calc R
C18 C 0.657(2) 0.9194(7) 0.1736(10) 0.112(8) Uani 1 1 d .
H18 H 0.6365 0.9126 0.1388 0.134 Uiso 1 1 calc R
C19 C 0.7478(15) 0.9221(7) 0.1847(10) 0.089(6) Uani 1 1 d .
H19 H 0.7880 0.9131 0.1586 0.107 Uiso 1 1 calc R
C20 C 0.773(2) 0.9378(7) 0.2330(10) 0.129(12) Uani 1 1 d .
C21 C 0.4890(18) 0.9366(7) 0.2974(10) 0.113(8) Uani 1 1 d .
H21A H 0.4723 0.9026 0.2708 0.136 Uiso 1 1 calc R
H21B H 0.4667 0.9650 0.2849 0.136 Uiso 1 1 calc R
C22 C 0.445(2) 0.9308(7) 0.3429(10) 0.145(11) Uani 1 1 d .
H22A H 0.3798 0.9266 0.3381 0.174 Uiso 1 1 calc R
H22B H 0.4665 0.9617 0.3721 0.174 Uiso 1 1 calc R
C23 C 0.4383(18) 0.8707(9) 0.3957(8) 0.121(8) Uani 1 1 d .
H23A H 0.3735 0.8706 0.3962 0.145 Uiso 1 1 calc R
H23B H 0.4675 0.8987 0.4254 0.145 Uiso 1 1 calc R
C24 C 0.4557(17) 0.8200(10) 0.3983(9) 0.116(8) Uani 1 1 d .
H24A H 0.4428 0.8149 0.4330 0.139 Uiso 1 1 calc R
H24B H 0.5198 0.8196 0.3935 0.139 Uiso 1 1 calc R
C25 C 0.3141(17) 0.7694(9) 0.3684(9) 0.113(8) Uani 1 1 d .
H25A H 0.2882 0.7936 0.3516 0.135 Uiso 1 1 calc R
H25B H 0.3040 0.7799 0.4055 0.135 Uiso 1 1 calc R
C26 C 0.2695(14) 0.7141(10) 0.3474(9) 0.105(7) Uani 1 1 d .
H26A H 0.2047 0.7131 0.3441 0.125 Uiso 1 1 calc R
H26B H 0.2906 0.7008 0.3128 0.125 Uiso 1 1 calc R
C27 C 0.2563(11) 0.6260(7) 0.3587(7) 0.074(5) Uani 1 1 d .
H27A H 0.2842 0.6143 0.3258 0.088 Uiso 1 1 calc R
H27B H 0.1910 0.6191 0.3522 0.088 Uiso 1 1 calc R
C28 C 0.2796(8) 0.5960(6) 0.3952(6) 0.047(4) Uani 1 1 d .
H28A H 0.2508 0.6075 0.4279 0.057 Uiso 1 1 calc R
H28B H 0.2577 0.5572 0.3813 0.057 Uiso 1 1 calc R
C29 C 0.4261(9) 0.6450(5) 0.4389(5) 0.040(3) Uani 1 1 d .
H29 H 0.4059 0.6713 0.4650 0.048 Uiso 1 1 calc R
C30 C 0.5111(9) 0.6401(5) 0.4297(5) 0.037(3) Uani 1 1 d .
C31 C 0.5947(9) 0.6748(5) 0.4539(5) 0.044(4) Uani 1 1 d .
H31A H 0.6438 0.6542 0.4470 0.053 Uiso 1 1 calc R
H31B H 0.5888 0.6848 0.4914 0.053 Uiso 1 1 calc R
C32 C 0.6182(9) 0.7251(5) 0.4352(5) 0.042(3) Uani 1 1 d .
H32A H 0.5677 0.7447 0.4402 0.050 Uiso 1 1 calc R
H32B H 0.6699 0.7485 0.4560 0.050 Uiso 1 1 calc R
C33 C 0.5745(9) 0.7057(5) 0.3445(5) 0.036(3) Uani 1 1 d .
H33 H 0.5154 0.7081 0.3543 0.044 Uiso 1 1 calc R
C34 C 0.5914(8) 0.6931(4) 0.2939(5) 0.034(3) Uani 1 1 d .
H34 H 0.5442 0.6876 0.2691 0.040 Uiso 1 1 calc R
C35 C 0.6782(8) 0.6881(4) 0.2772(5) 0.028(3) Uani 1 1 d .
C36 C 0.7438(8) 0.6980(5) 0.3165(5) 0.035(3) Uani 1 1 d .
H36 H 0.8037 0.6961 0.3082 0.042 Uiso 1 1 calc R
C37 C 0.7226(9) 0.7104(5) 0.3663(6) 0.043(4) Uani 1 1 d .
H37 H 0.7685 0.7164 0.3920 0.052 Uiso 1 1 calc R
C38 C 0.6989(8) 0.6747(5) 0.2239(6) 0.038(3) Uani 1 1 d .
C39 C 0.6321(9) 0.6636(5) 0.1836(5) 0.037(3) Uani 1 1 d .
H39 H 0.5717 0.6640 0.1916 0.045 Uiso 1 1 calc R
C40 C 0.6544(9) 0.6524(5) 0.1339(5) 0.040(3) Uani 1 1 d .
H40 H 0.6087 0.6453 0.1079 0.048 Uiso 1 1 calc R
C41 C 0.8043(9) 0.6616(5) 0.1561(5) 0.033(3) Uani 1 1 d .
H41 H 0.8638 0.6609 0.1463 0.040 Uiso 1 1 calc R
C42 C 0.7865(8) 0.6733(5) 0.2068(5) 0.037(3) Uani 1 1 d .
H42 H 0.8344 0.6808 0.2315 0.045 Uiso 1 1 calc R
C43 C 0.7577(9) 0.6362(5) 0.0644(5) 0.040(3) Uani 1 1 d .
H43A H 0.8184 0.6542 0.0595 0.048 Uiso 1 1 calc R
H43B H 0.7154 0.6492 0.0444 0.048 Uiso 1 1 calc R
C44 C 0.7505(8) 0.5767(5) 0.0446(5) 0.038(3) Uani 1 1 d .
H44A H 0.6912 0.5589 0.0521 0.045 Uiso 1 1 calc R
H44B H 0.7547 0.5685 0.0069 0.045 Uiso 1 1 calc R
C45 C 0.5776(10) 0.7871(5) 0.1646(6) 0.046(4) Uani 1 1 d .
H45 H 0.5713 0.7799 0.1283 0.056 Uiso 1 1 calc R
C46 C 0.6611(10) 0.7959(5) 0.1891(6) 0.046(4) Uani 1 1 d .
H46 H 0.7114 0.7928 0.1687 0.055 Uiso 1 1 calc R
C47 C 0.6739(9) 0.8086(5) 0.2404(6) 0.044(4) Uani 1 1 d .
C48 C 0.5978(9) 0.8129(5) 0.2707(5) 0.039(3) Uani 1 1 d .
H48 H 0.6043 0.8236 0.3070 0.047 Uiso 1 1 calc R
C49 C 0.5149(11) 0.8012(5) 0.2464(6) 0.050(4) Uani 1 1 d .
H49 H 0.4635 0.8017 0.2661 0.060 Uiso 1 1 calc R
C50 C 0.7608(9) 0.8158(5) 0.2663(6) 0.049(4) Uani 1 1 d .
C51 C 0.8379(9) 0.8110(5) 0.2367(6) 0.048(4) Uani 1 1 d .
H51 H 0.8342 0.8045 0.2004 0.057 Uiso 1 1 calc R
C52 C 0.9186(11) 0.8160(6) 0.2630(7) 0.057(5) Uani 1 1 d .
H52 H 0.9699 0.8122 0.2437 0.068 Uiso 1 1 calc R
C53 C 0.8563(11) 0.8327(5) 0.3425(7) 0.053(4) Uani 1 1 d .
H53 H 0.8621 0.8403 0.3788 0.064 Uiso 1 1 calc R
C54 C 0.7748(10) 0.8286(5) 0.3188(6) 0.047(4) Uani 1 1 d .
H54 H 0.7258 0.8349 0.3395 0.057 Uiso 1 1 calc R
C55 C 1.0132(9) 0.8227(5) 0.3394(6) 0.051(4) Uani 1 1 d .
H55A H 1.0202 0.8458 0.3747 0.061 Uiso 1 1 calc R
H55B H 1.0642 0.8347 0.3198 0.061 Uiso 1 1 calc R
C56 C 1.0094(8) 0.7633(5) 0.3405(6) 0.049(4) Uani 1 1 d .
C57 C 0.9768(9) 0.7451(6) 0.3830(6) 0.046(4) Uani 1 1 d .
H57 H 0.9635 0.7696 0.4130 0.055 Uiso 1 1 calc R
C58 C 0.9647(8) 0.6920(5) 0.3806(5) 0.043(4) Uani 1 1 d .
H58 H 0.9411 0.6801 0.4093 0.051 Uiso 1 1 calc R
C59 C 0.9843(8) 0.6547(5) 0.3397(5) 0.040(3) Uani 1 1 d .
C60 C 1.0210(9) 0.6725(6) 0.2985(6) 0.050(4) Uani 1 1 d .
H60 H 1.0381 0.6477 0.2699 0.059 Uiso 1 1 calc R
C61 C 1.0328(9) 0.7271(6) 0.2992(6) 0.052(4) Uani 1 1 d .
H61 H 1.0572 0.7392 0.2707 0.063 Uiso 1 1 calc R
C62 C 0.9563(9) 0.5955(5) 0.3349(5) 0.046(4) Uani 1 1 d .
H62A H 0.9996 0.5758 0.3150 0.055 Uiso 1 1 calc R
H62B H 0.9546 0.5881 0.3693 0.055 Uiso 1 1 calc R
C63 C 0.7943(9) 0.5813(5) 0.3378(6) 0.040(4) Uani 1 1 d .
H63 H 0.8011 0.5885 0.3740 0.048 Uiso 1 1 calc R
C64 C 0.7112(8) 0.5748(4) 0.3146(5) 0.031(3) Uani 1 1 d .
H64 H 0.6609 0.5772 0.3351 0.037 Uiso 1 1 calc R
C65 C 0.7001(8) 0.5646(5) 0.2614(5) 0.030(3) Uani 1 1 d .
C66 C 0.7777(8) 0.5591(5) 0.2332(6) 0.037(3) Uani 1 1 d .
H66 H 0.7727 0.5501 0.1968 0.045 Uiso 1 1 calc R
C67 C 0.8581(9) 0.5662(5) 0.2567(5) 0.033(3) Uani 1 1 d .
H67 H 0.9092 0.5633 0.2370 0.040 Uiso 1 1 calc R
C68 C 0.6148(8) 0.5568(5) 0.2352(5) 0.034(3) Uani 1 1 d .
C69 C 0.5386(8) 0.5647(5) 0.2643(5) 0.033(3) Uani 1 1 d .
H69 H 0.5440 0.5748 0.3007 0.040 Uiso 1 1 calc R
C70 C 0.4574(9) 0.5576(5) 0.2395(5) 0.035(3) Uani 1 1 d .
H70 H 0.4073 0.5641 0.2592 0.042 Uiso 1 1 calc R
C71 C 0.5185(8) 0.5324(5) 0.1588(5) 0.033(3) Uani 1 1 d .
H71 H 0.5108 0.5202 0.1226 0.040 Uiso 1 1 calc R
C72 C 0.5999(9) 0.5404(5) 0.1814(5) 0.034(3) Uani 1 1 d .
H72 H 0.6490 0.5347 0.1605 0.040 Uiso 1 1 calc R
C73 C 0.3608(9) 0.5436(5) 0.1615(5) 0.042(4) Uani 1 1 d .
H73A H 0.3095 0.5310 0.1805 0.050 Uiso 1 1 calc R
H73B H 0.3554 0.5204 0.1263 0.050 Uiso 1 1 calc R
C74 C 0.3635(8) 0.6018(5) 0.1602(5) 0.038(3) Uani 1 1 d .
C75 C 0.4030(8) 0.6217(5) 0.1201(5) 0.042(4) Uani 1 1 d .
H75 H 0.4212 0.5974 0.0914 0.050 Uiso 1 1 calc R
C76 C 0.4161(8) 0.6756(5) 0.1211(5) 0.040(3) Uani 1 1 d .
H76 H 0.4421 0.6880 0.0932 0.047 Uiso 1 1 calc R
C77 C 0.3912(8) 0.7117(5) 0.1632(5) 0.036(3) Uani 1 1 d .
C78 C 0.3491(8) 0.6920(6) 0.2025(6) 0.046(4) Uani 1 1 d .
H78 H 0.3305 0.7163 0.2310 0.056 Uiso 1 1 calc R
C79 C 0.3339(7) 0.6381(5) 0.2007(5) 0.036(3) Uani 1 1 d .
H79 H 0.3031 0.6254 0.2272 0.043 Uiso 1 1 calc R
C80 C 0.4163(8) 0.7707(5) 0.1674(6) 0.046(4) Uani 1 1 d .
H80A H 0.4177 0.7779 0.1329 0.055 Uiso 1 1 calc R
H80B H 0.3725 0.7900 0.1872 0.055 Uiso 1 1 calc R
C1' C 0.4273(9) 0.3554(6) 0.0699(5) 0.042(4) Uani 1 1 d .
C2' C 0.3369(9) 0.3488(5) 0.0608(5) 0.039(3) Uani 1 1 d .
H2' H 0.3006 0.3223 0.0350 0.047 Uiso 1 1 calc R
C3' C 0.2226(9) 0.3966(6) 0.1063(6) 0.051(4) Uani 1 1 d .
H3'1 H 0.1857 0.3857 0.0739 0.061 Uiso 1 1 calc R
H3'2 H 0.2226 0.4351 0.1216 0.061 Uiso 1 1 calc R
C4' C 0.1836(10) 0.3626(7) 0.1439(6) 0.068(5) Uani 1 1 d .
H4'1 H 0.2203 0.3733 0.1763 0.081 Uiso 1 1 calc R
H4'2 H 0.1222 0.3680 0.1518 0.081 Uiso 1 1 calc R
C5' C 0.1478(12) 0.2725(7) 0.1489(7) 0.082(5) Uani 1 1 d .
H5'1 H 0.0826 0.2707 0.1498 0.099 Uiso 1 1 calc R
H5'2 H 0.1730 0.2856 0.1845 0.099 Uiso 1 1 calc R
C6' C 0.1676(13) 0.2188(7) 0.1268(9) 0.097(6) Uani 1 1 d .
H6'1 H 0.1282 0.1931 0.1422 0.117 Uiso 1 1 calc R
H6'2 H 0.1507 0.2095 0.0898 0.117 Uiso 1 1 calc R
C7' C 0.2756(16) 0.1646(8) 0.0986(8) 0.108(7) Uani 1 1 d .
H7'1 H 0.3402 0.1661 0.1038 0.129 Uiso 1 1 calc R
H7'2 H 0.2649 0.1668 0.0629 0.129 Uiso 1 1 calc R
C8' C 0.2297(15) 0.1128(7) 0.1039(8) 0.097(6) Uani 1 1 d .
H8'1 H 0.1647 0.1118 0.1022 0.117 Uiso 1 1 calc R
H8'2 H 0.2439 0.0843 0.0752 0.117 Uiso 1 1 calc R
C9' C 0.2133(12) 0.0516(7) 0.1539(9) 0.092(6) Uani 1 1 d .
H9'1 H 0.2273 0.0236 0.1246 0.111 Uiso 1 1 calc R
H9'2 H 0.1479 0.0488 0.1542 0.111 Uiso 1 1 calc R
C10' C 0.2468(17) 0.0434(8) 0.2013(8) 0.102(7) Uani 1 1 d .
H10C H 0.2117 0.0111 0.2095 0.123 Uiso 1 1 calc R
H10D H 0.2446 0.0749 0.2301 0.123 Uiso 1 1 calc R
C11' C 0.3920(19) 0.0485(7) 0.2342(8) 0.090(7) Uani 1 1 d .
C12' C 0.3704(16) 0.0582(7) 0.2853(9) 0.086(6) Uani 1 1 d .
H12' H 0.3103 0.0549 0.2948 0.103 Uiso 1 1 calc R
C13' C 0.4375(18) 0.0722(6) 0.3204(9) 0.091(6) Uani 1 1 d .
H13' H 0.4234 0.0803 0.3554 0.109 Uiso 1 1 calc R
C14' C 0.5234(15) 0.0757(6) 0.3097(8) 0.082(6) Uani 1 1 d .
H14' H 0.5682 0.0866 0.3365 0.098 Uiso 1 1 calc R
C15' C 0.5464(17) 0.0632(6) 0.2589(8) 0.077(6) Uani 1 1 d .
C16' C 0.6352(15) 0.0642(6) 0.2447(9) 0.074(5) Uani 1 1 d .
C17' C 0.6593(16) 0.0518(7) 0.1971(9) 0.087(6) Uani 1 1 d .
H17' H 0.7200 0.0514 0.1901 0.105 Uiso 1 1 calc R
C18' C 0.5946(18) 0.0391(6) 0.1562(9) 0.087(6) Uani 1 1 d .
H18' H 0.6124 0.0315 0.1218 0.104 Uiso 1 1 calc R
C19' C 0.5060(15) 0.0377(6) 0.1661(9) 0.084(6) Uani 1 1 d .
H19' H 0.4615 0.0299 0.1394 0.100 Uiso 1 1 calc R
C20' C 0.4842(17) 0.0490(6) 0.2201(8) 0.075(5) Uani 1 1 d .
C21' C 0.7876(16) 0.0842(8) 0.2789(9) 0.105(7) Uani 1 1 d .
H21C H 0.8034 0.1038 0.2519 0.127 Uiso 1 1 calc R
H21D H 0.8051 0.0485 0.2683 0.127 Uiso 1 1 calc R
C22' C 0.8336(15) 0.1158(7) 0.3301(8) 0.099(7) Uani 1 1 d .
H22C H 0.8086 0.1002 0.3582 0.118 Uiso 1 1 calc R
H22D H 0.8982 0.1153 0.3296 0.118 Uiso 1 1 calc R
C23' C 0.8566(17) 0.2022(8) 0.3850(9) 0.119(8) Uani 1 1 d .
H23C H 0.9205 0.2003 0.3879 0.143 Uiso 1 1 calc R
H23D H 0.8262 0.1902 0.4138 0.143 Uiso 1 1 calc R
C24' C 0.8442(18) 0.2604(9) 0.3854(9) 0.115(8) Uani 1 1 d .
H24C H 0.7802 0.2600 0.3789 0.139 Uiso 1 1 calc R
H24D H 0.8614 0.2835 0.4201 0.139 Uiso 1 1 calc R
C25' C 0.9817(14) 0.2928(9) 0.3567(12) 0.176(15) Uani 1 1 d .
H25C H 0.9955 0.2762 0.3846 0.211 Uiso 1 1 calc R
H25D H 1.0030 0.2714 0.3251 0.211 Uiso 1 1 calc R
C26' C 1.0300(17) 0.3370(9) 0.3656(15) 0.183(16) Uani 1 1 d .
H26C H 1.0556 0.3400 0.3325 0.220 Uiso 1 1 calc R
H26D H 1.0799 0.3343 0.3878 0.220 Uiso 1 1 calc R
C27' C 1.0359(10) 0.4258(7) 0.3622(6) 0.064(4) Uani 1 1 d .
H27C H 1.0012 0.4203 0.3297 0.076 Uiso 1 1 calc R
H27D H 1.0998 0.4291 0.3551 0.076 Uiso 1 1 calc R
C28' C 1.0187(10) 0.4745(6) 0.3997(6) 0.058(4) Uani 1 1 d .
H28C H 1.0527 0.4789 0.4323 0.070 Uiso 1 1 calc R
H28D H 1.0390 0.5066 0.3863 0.070 Uiso 1 1 calc R
C29' C 0.8756(9) 0.4466(5) 0.4414(5) 0.034(3) Uani 1 1 d .
H29' H 0.8964 0.4309 0.4666 0.041 Uiso 1 1 calc R
C30' C 0.7909(8) 0.4498(5) 0.4306(5) 0.035(3) Uani 1 1 d .
C31' C 0.7086(8) 0.4270(5) 0.4538(5) 0.040(3) Uani 1 1 d .
H31C H 0.7191 0.4358 0.4914 0.048 Uiso 1 1 calc R
H31D H 0.6595 0.4448 0.4465 0.048 Uiso 1 1 calc R
C32' C 0.6798(8) 0.3678(5) 0.4352(5) 0.040(3) Uani 1 1 d .
H32C H 0.7293 0.3498 0.4412 0.048 Uiso 1 1 calc R
H32D H 0.6293 0.3559 0.4551 0.048 Uiso 1 1 calc R
C33' C 0.5655(9) 0.3473(5) 0.3642(5) 0.040(4) Uani 1 1 d .
H33' H 0.5226 0.3536 0.3894 0.049 Uiso 1 1 calc R
C34' C 0.5382(9) 0.3347(5) 0.3144(5) 0.037(3) Uani 1 1 d .
H34' H 0.4773 0.3329 0.3057 0.044 Uiso 1 1 calc R
C35' C 0.5972(8) 0.3242(4) 0.2754(5) 0.031(3) Uani 1 1 d .
C36' C 0.6880(8) 0.3276(5) 0.2924(5) 0.033(3) Uani 1 1 d .
H36' H 0.7310 0.3199 0.2676 0.040 Uiso 1 1 calc R
C37' C 0.7129(9) 0.3412(5) 0.3419(6) 0.045(4) Uani 1 1 d .
H37' H 0.7737 0.3439 0.3515 0.054 Uiso 1 1 calc R
C38' C 0.5685(8) 0.3105(5) 0.2231(5) 0.030(3) Uani 1 1 d .
C39' C 0.4784(9) 0.3032(5) 0.2043(5) 0.037(3) Uani 1 1 d .
H39' H 0.4335 0.3088 0.2283 0.044 Uiso 1 1 calc R
C40' C 0.4556(9) 0.2894(5) 0.1560(5) 0.041(3) Uani 1 1 d .
H40' H 0.3943 0.2844 0.1463 0.049 Uiso 1 1 calc R
C41' C 0.6031(9) 0.2872(5) 0.1328(6) 0.038(3) Uani 1 1 d .
H41' H 0.6456 0.2817 0.1072 0.045 Uiso 1 1 calc R
C42' C 0.6306(8) 0.3004(5) 0.1823(5) 0.034(3) Uani 1 1 d .
H42' H 0.6918 0.3033 0.1910 0.041 Uiso 1 1 calc R
C43' C 0.4884(9) 0.2693(5) 0.0633(6) 0.052(4) Uani 1 1 d .
H43C H 0.4270 0.2486 0.0579 0.063 Uiso 1 1 calc R
H43D H 0.5280 0.2468 0.0432 0.063 Uiso 1 1 calc R
C44' C 0.4924(9) 0.3208(5) 0.0440(5) 0.047(4) Uani 1 1 d .
H44C H 0.5534 0.3419 0.0504 0.056 Uiso 1 1 calc R
H44D H 0.4790 0.3107 0.0066 0.056 Uiso 1 1 calc R
C45' C 0.5009(8) 0.4627(4) 0.3404(5) 0.032(3) Uani 1 1 d .
H45' H 0.5014 0.4738 0.3767 0.038 Uiso 1 1 calc R
C46' C 0.5797(8) 0.4578(4) 0.3166(5) 0.035(3) Uani 1 1 d .
H46' H 0.6337 0.4661 0.3368 0.042 Uiso 1 1 calc R
C47' C 0.5816(8) 0.4406(4) 0.2625(5) 0.029(3) Uani 1 1 d .
C48' C 0.4974(8) 0.4316(4) 0.2353(5) 0.033(3) Uani 1 1 d .
H48' H 0.4939 0.4216 0.1990 0.040 Uiso 1 1 calc R
C49' C 0.4215(9) 0.4376(5) 0.2619(5) 0.035(3) Uani 1 1 d .
H49' H 0.3664 0.4312 0.2431 0.042 Uiso 1 1 calc R
C50' C 0.6617(8) 0.4339(5) 0.2374(5) 0.031(3) Uani 1 1 d .
C51' C 0.7436(8) 0.4403(5) 0.2647(5) 0.033(3) Uani 1 1 d .
H51' H 0.7461 0.4492 0.3011 0.040 Uiso 1 1 calc R
C52' C 0.8189(8) 0.4336(5) 0.2389(5) 0.035(3) Uani 1 1 d .
H52' H 0.8726 0.4367 0.2581 0.042 Uiso 1 1 calc R
C53' C 0.7443(9) 0.4180(5) 0.1605(5) 0.037(3) Uani 1 1 d .
H53' H 0.7446 0.4110 0.1243 0.044 Uiso 1 1 calc R
C54' C 0.6656(8) 0.4230(4) 0.1844(5) 0.036(3) Uani 1 1 d .
H54' H 0.6127 0.4189 0.1642 0.043 Uiso 1 1 calc R
C55' C 0.9009(7) 0.4057(5) 0.1608(5) 0.038(3) Uani 1 1 d .
H55C H 0.9561 0.4257 0.1806 0.046 Uiso 1 1 calc R
H55D H 0.9026 0.4126 0.1262 0.046 Uiso 1 1 calc R
C56' C 0.8925(8) 0.3464(5) 0.1572(5) 0.040(3) Uani 1 1 d .
C57' C 0.9240(8) 0.3295(5) 0.1989(5) 0.041(3) Uani 1 1 d .
H57' H 0.9576 0.3543 0.2269 0.049 Uiso 1 1 calc R
C58' C 0.9032(9) 0.2744(6) 0.1970(6) 0.055(4) Uani 1 1 d .
H58' H 0.9242 0.2618 0.2244 0.066 Uiso 1 1 calc R
C59' C 0.8525(9) 0.2373(6) 0.1563(6) 0.050(4) Uani 1 1 d .
C60' C 0.8274(9) 0.2556(6) 0.1160(6) 0.050(4) Uani 1 1 d .
H60' H 0.7947 0.2310 0.0875 0.060 Uiso 1 1 calc R
C61' C 0.8488(9) 0.3091(5) 0.1160(6) 0.046(4) Uani 1 1 d .
H61' H 0.8327 0.3204 0.0868 0.055 Uiso 1 1 calc R
C62' C 0.8212(9) 0.1807(5) 0.1609(6) 0.059(4) Uani 1 1 d .
H62C H 0.8161 0.1557 0.1266 0.070 Uiso 1 1 calc R
H62D H 0.8646 0.1705 0.1824 0.070 Uiso 1 1 calc R
C63' C 0.7338(11) 0.1923(5) 0.2365(8) 0.061(5) Uani 1 1 d .
H63' H 0.7892 0.2018 0.2554 0.073 Uiso 1 1 calc R
C64' C 0.6561(11) 0.1941(5) 0.2621(6) 0.047(4) Uani 1 1 d .
H64' H 0.6568 0.2026 0.2985 0.057 Uiso 1 1 calc R
C65' C 0.5772(10) 0.1834(5) 0.2335(6) 0.049(4) Uani 1 1 d .
C66' C 0.5801(11) 0.1692(5) 0.1799(6) 0.052(4) Uani 1 1 d .
H66' H 0.5267 0.1623 0.1594 0.062 Uiso 1 1 calc R
C67' C 0.6580(11) 0.1655(5) 0.1573(6) 0.049(4) Uani 1 1 d .
H67' H 0.6587 0.1542 0.1211 0.059 Uiso 1 1 calc R
C68' C 0.4904(10) 0.1875(5) 0.2589(6) 0.045(4) Uani 1 1 d .
C69' C 0.4875(9) 0.1999(5) 0.3125(6) 0.044(4) Uani 1 1 d .
H69' H 0.5392 0.2037 0.3337 0.053 Uiso 1 1 calc R
C70' C 0.4071(11) 0.2062(5) 0.3330(6) 0.041(4) Uani 1 1 d .
H70' H 0.4039 0.2129 0.3692 0.050 Uiso 1 1 calc R
C71' C 0.3345(10) 0.1912(6) 0.2566(7) 0.054(4) Uani 1 1 d .
H71' H 0.2814 0.1891 0.2372 0.064 Uiso 1 1 calc R
C72' C 0.4091(12) 0.1810(6) 0.2321(7) 0.064(5) Uani 1 1 d .
H72' H 0.4062 0.1693 0.1958 0.077 Uiso 1 1 calc R
C73' C 0.2552(10) 0.2227(5) 0.3310(6) 0.057(4) Uani 1 1 d .
H73C H 0.2491 0.2140 0.3649 0.068 Uiso 1 1 calc R
H73D H 0.2007 0.2047 0.3096 0.068 Uiso 1 1 calc R
C74' C 0.2673(9) 0.2820(6) 0.3374(6) 0.043(4) Uani 1 1 d .
C75' C 0.2362(9) 0.3016(6) 0.2972(6) 0.055(4) Uani 1 1 d .
H75' H 0.2017 0.2775 0.2690 0.065 Uiso 1 1 calc R
C76' C 0.2561(9) 0.3562(6) 0.2989(6) 0.047(4) Uani 1 1 d .
H76' H 0.2352 0.3689 0.2716 0.056 Uiso 1 1 calc R
C77' C 0.3052(8) 0.3918(5) 0.3391(6) 0.041(4) Uani 1 1 d .
C78' C 0.3314(8) 0.3710(5) 0.3791(5) 0.039(3) Uani 1 1 d .
H78' H 0.3641 0.3946 0.4082 0.047 Uiso 1 1 calc R
C79' C 0.3111(9) 0.3174(5) 0.3774(6) 0.052(4) Uani 1 1 d .
H79' H 0.3289 0.3050 0.4057 0.062 Uiso 1 1 calc R
C80' C 0.3376(7) 0.4481(5) 0.3385(5) 0.033(3) Uani 1 1 d .
H80C H 0.2932 0.4613 0.3202 0.040 Uiso 1 1 calc R
H80D H 0.3464 0.4706 0.3739 0.040 Uiso 1 1 calc R
N1S N 0.0032(13) 0.3775(7) 0.0366(7) 0.121(6) Uani 1 1 d DU
C1S C 0.0119(15) 0.3311(9) 0.0331(9) 0.111(6) Uani 1 1 d DU
C2S C 0.0075(13) 0.2780(8) 0.0324(9) 0.108(6) Uani 1 1 d DU
H2S1 H 0.0491 0.2748 0.0588 0.161 Uiso 1 1 calc R
H2S2 H 0.0234 0.2588 -0.0013 0.161 Uiso 1 1 calc R
H2S3 H -0.0530 0.2626 0.0392 0.161 Uiso 1 1 calc R
N2S N 0.7749(10) 0.4792(6) 0.9359(6) 0.077(4) Uani 1 1 d U
C3S C 0.7589(13) 0.4536(8) 0.9645(8) 0.080(5) Uani 1 1 d U
C4S C 0.7361(13) 0.4201(7) 1.0001(7) 0.095(5) Uani 1 1 d U
H4S1 H 0.7035 0.4387 1.0280 0.143 Uiso 1 1 calc R
H4S2 H 0.7906 0.4128 1.0142 0.143 Uiso 1 1 calc R
H4S3 H 0.6988 0.3862 0.9822 0.143 Uiso 1 1 calc R
N3S N 0.624(3) 0.0988(14) 0.8532(13) 0.251(13) Uani 1 1 d DU
C5S C 0.671(3) 0.0847(16) 0.8827(15) 0.231(13) Uani 1 1 d DU
C6S C 0.665(2) 0.0649(12) 0.9266(13) 0.204(13) Uani 1 1 d DU
H6S1 H 0.6229 0.0817 0.9494 0.306 Uiso 1 1 calc R
H6S2 H 0.7239 0.0732 0.9444 0.306 Uiso 1 1 calc R
H6S3 H 0.6452 0.0260 0.9169 0.306 Uiso 1 1 calc R
N4S N 0.7850(9) 0.5247(6) 0.5618(6) 0.072(4) Uani 1 1 d U
C7S C 0.7921(13) 0.5534(7) 0.5358(7) 0.078(4) Uani 1 1 d U
C8S C 0.8004(16) 0.5889(7) 0.5038(8) 0.109(6) Uani 1 1 d U
H8S1 H 0.7475 0.5805 0.4807 0.163 Uiso 1 1 calc R
H8S2 H 0.8532 0.5853 0.4837 0.163 Uiso 1 1 calc R
H8S3 H 0.8062 0.6258 0.5247 0.163 Uiso 1 1 calc R
N5S N 0.6880(17) 0.8567(9) 0.4286(8) 0.143(7) Uani 1 1 d U
C9S C 0.6824(19) 0.8673(10) 0.4685(10) 0.126(6) Uani 1 1 d U
C10S C 0.6686(18) 0.8801(10) 0.5191(9) 0.143(8) Uani 1 1 d U
H10E H 0.6513 0.9155 0.5286 0.214 Uiso 1 1 calc R
H10F H 0.7233 0.8808 0.5385 0.214 Uiso 1 1 calc R
H10G H 0.6211 0.8532 0.5270 0.214 Uiso 1 1 calc R
N6S N 0.4881(18) 0.1318(10) 0.0686(8) 0.171(8) Uani 1 1 d U
C11S C 0.480(2) 0.1221(14) 0.0265(11) 0.178(8) Uani 1 1 d U
C12S C 0.470(2) 0.1219(13) -0.0295(10) 0.183(10) Uani 1 1 d U
H12A H 0.4097 0.1274 -0.0368 0.275 Uiso 1 1 calc R
H12B H 0.4794 0.0874 -0.0507 0.275 Uiso 1 1 calc R
H12C H 0.5135 0.1509 -0.0371 0.275 Uiso 1 1 calc R
N7S N 0.0757(14) 0.6211(8) 0.4633(7) 0.124(6) Uani 1 1 d DU
C13S C 0.1088(15) 0.6682(9) 0.4679(8) 0.106(6) Uani 1 1 d DU
C14S C 0.1414(13) 0.7220(8) 0.4705(7) 0.098(6) Uani 1 1 d DU
H14A H 0.1110 0.7445 0.4969 0.147 Uiso 1 1 calc R
H14B H 0.1306 0.7297 0.4373 0.147 Uiso 1 1 calc R
H14C H 0.2054 0.7299 0.4792 0.147 Uiso 1 1 calc R
N8S N 0.2242(18) 0.0999(10) 0.3607(10) 0.155(8) Uani 1 1 d U
C15S C 0.147(3) 0.0886(11) 0.3600(12) 0.136(8) Uani 1 1 d U
C16S C 0.057(2) 0.0785(10) 0.3619(11) 0.148(9) Uani 1 1 d U
H16A H 0.0410 0.0679 0.3937 0.221 Uiso 1 1 calc R
H16B H 0.0322 0.0495 0.3325 0.221 Uiso 1 1 calc R
H16C H 0.0338 0.1109 0.3610 0.221 Uiso 1 1 calc R
N9S N 0.216(3) 0.9747(14) 0.3979(19) 0.190(17) Uani 0.50 1 d PDU
C17S C 0.135(3) 0.9604(15) 0.392(2) 0.176(16) Uani 0.50 1 d PDU
C18S C 0.045(3) 0.9547(13) 0.3965(19) 0.166(17) Uani 0.50 1 d PDU
H18A H 0.0320 0.9800 0.4275 0.249 Uiso 0.50 1 calc PR
H18B H 0.0211 0.9180 0.3986 0.249 Uiso 0.50 1 calc PR
H18C H 0.0176 0.9620 0.3666 0.249 Uiso 0.50 1 calc PR
N10S N 0.166(4) 0.9678(17) 0.483(3) 0.26(2) Uani 0.50 1 d PDU
C19S C 0.145(4) 0.9183(17) 0.472(3) 0.24(2) Uani 0.50 1 d PDU
C20S C 0.158(3) 0.8657(16) 0.463(2) 0.20(2) Uani 0.50 1 d PDU
H20A H 0.1175 0.8464 0.4830 0.297 Uiso 0.50 1 calc PR
H20B H 0.2196 0.8651 0.4725 0.297 Uiso 0.50 1 calc PR
H20C H 0.1462 0.8483 0.4263 0.297 Uiso 0.50 1 calc PR
O9 O 0.8623(9) 0.0578(7) 0.0527(6) 0.121(5) Uani 1 1 d .
C21S C 0.939(2) 0.0785(9) 0.0311(10) 0.145(10) Uani 1 1 d .
H21S H 0.9912 0.0617 0.0358 0.175 Uiso 1 1 calc R
C22S C 0.9541(13) 0.1372(7) 0.0505(9) 0.105(7) Uani 1 1 d .
H22E H 0.9029 0.1512 0.0407 0.157 Uiso 1 1 calc R
H22F H 1.0076 0.1531 0.0359 0.157 Uiso 1 1 calc R
H22G H 0.9621 0.1463 0.0879 0.157 Uiso 1 1 calc R
C23S C 0.910(2) 0.072(2) -0.0261(11) 0.40(5) Uani 1 1 d .
H23E H 0.9347 0.1054 -0.0364 0.603 Uiso 1 1 calc R
H23F H 0.8450 0.0661 -0.0300 0.603 Uiso 1 1 calc R
H23G H 0.9325 0.0421 -0.0478 0.603 Uiso 1 1 calc R
C24S C 0.8698(19) 0.0039(9) 0.0633(16) 0.172(15) Uani 1 1 d .
H24S H 0.9041 -0.0141 0.0348 0.206 Uiso 1 1 calc R
C25S C 0.7739(19) -0.0279(11) 0.0542(10) 0.161(11) Uani 1 1 d .
H25E H 0.7340 -0.0073 0.0755 0.242 Uiso 1 1 calc R
H25F H 0.7715 -0.0623 0.0632 0.242 Uiso 1 1 calc R
H25G H 0.7553 -0.0343 0.0180 0.242 Uiso 1 1 calc R
C26S C 0.913(2) -0.0009(17) 0.1121(12) 0.23(2) Uani 1 1 d .
H26E H 0.9577 0.0314 0.1258 0.346 Uiso 1 1 calc R
H26F H 0.9420 -0.0324 0.1049 0.346 Uiso 1 1 calc R
H26G H 0.8679 -0.0046 0.1373 0.346 Uiso 1 1 calc R
O10 O 0.7134(12) 0.1011(7) 0.0519(7) 0.056(5) Uani 0.50 1 d PU
O11 O 0.626(3) 1.0489(16) 0.4387(17) 0.076(12) Uani 0.25 1 d PU
O12 O 0.381(4) 0.988(2) 0.516(2) 0.120(19) Uani 0.25 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
F6 P1 F5 90.6(6) . .
F6 P1 F4 91.7(6) . .
F5 P1 F4 92.1(6) . .
F6 P1 F1 88.6(5) . .
F5 P1 F1 179.2(6) . .
F4 P1 F1 88.1(5) . .
F6 P1 F3 89.1(6) . .
F5 P1 F3 90.2(5) . .
F4 P1 F3 177.6(6) . .
F1 P1 F3 89.7(5) . .
F6 P1 F2 178.9(6) . .
F5 P1 F2 90.5(6) . .
F4 P1 F2 88.6(6) . .
F1 P1 F2 90.3(5) . .
F3 P1 F2 90.6(6) . .
F12 P2 F8 92.8(9) . .
F12 P2 F10 90.2(9) . .
F8 P2 F10 90.4(7) . .
F12 P2 F9 175.0(8) . .
F8 P2 F9 92.2(9) . .
F10 P2 F9 90.5(8) . .
F12 P2 F7 88.0(7) . .
F8 P2 F7 178.3(8) . .
F10 P2 F7 91.0(7) . .
F9 P2 F7 87.0(7) . .
F12 P2 F11 91.8(10) . .
F8 P2 F11 90.4(8) . .
F10 P2 F11 177.8(10) . .
F9 P2 F11 87.4(10) . .
F7 P2 F11 88.2(7) . .
F15 P3 F16 178.8(10) . .
F15 P3 F17 87.5(9) . .
F16 P3 F17 93.5(9) . .
F15 P3 F18 94.1(9) . .
F16 P3 F18 84.9(9) . .
F17 P3 F18 178.4(9) . .
F15 P3 F14 88.8(8) . .
F16 P3 F14 90.5(8) . .
F17 P3 F14 90.9(8) . .
F18 P3 F14 89.2(8) . .
F15 P3 F13 91.8(7) . .
F16 P3 F13 89.0(7) . .
F17 P3 F13 88.3(7) . .
F18 P3 F13 91.5(8) . .
F14 P3 F13 179.0(8) . .
F23 P4 F22 179.6(8) . .
F23 P4 F20 90.0(6) . .
F22 P4 F20 90.2(5) . .
F23 P4 F24 90.6(6) . .
F22 P4 F24 89.8(5) . .
F20 P4 F24 90.1(5) . .
F23 P4 F21 90.3(6) . .
F22 P4 F21 89.3(5) . .
F20 P4 F21 90.4(5) . .
F24 P4 F21 179.0(6) . .
F23 P4 F19 90.9(6) . .
F22 P4 F19 89.0(5) . .
F20 P4 F19 179.1(5) . .
F24 P4 F19 90.1(5) . .
F21 P4 F19 89.4(5) . .
F27 P5 F27 179.998(2) 2_665 .
F27 P5 F26 89.6(4) 2_665 2_665
F27 P5 F26 90.4(4) . 2_665
F27 P5 F26 90.4(4) 2_665 .
F27 P5 F26 89.6(4) . .
F26 P5 F26 179.997(1) 2_665 .
F27 P5 F25 90.1(4) 2_665 .
F27 P5 F25 89.9(4) . .
F26 P5 F25 90.7(4) 2_665 .
F26 P5 F25 89.3(4) . .
F27 P5 F25 89.9(4) 2_665 2_665
F27 P5 F25 90.1(4) . 2_665
F26 P5 F25 89.3(4) 2_665 2_665
F26 P5 F25 90.7(4) . 2_665
F25 P5 F25 180.0(5) . 2_665
F30 P6 F29 89.8(6) . .
F30 P6 F33 178.0(7) . .
F29 P6 F33 90.3(6) . .
F30 P6 F28 89.2(6) . .
F29 P6 F28 89.8(5) . .
F33 P6 F28 88.8(6) . .
F30 P6 F31 90.6(6) . .
F29 P6 F31 91.2(6) . .
F33 P6 F31 91.4(6) . .
F28 P6 F31 179.0(7) . .
F30 P6 F32 89.4(6) . .
F29 P6 F32 179.2(6) . .
F33 P6 F32 90.5(6) . .
F28 P6 F32 90.2(5) . .
F31 P6 F32 88.9(6) . .
F34 P7 F37 91.8(6) . .
F34 P7 F38 93.9(7) . .
F37 P7 F38 90.8(6) . .
F34 P7 F36 89.2(6) . .
F37 P7 F36 91.5(5) . .
F38 P7 F36 176.1(5) . .
F34 P7 F39 90.3(6) . .
F37 P7 F39 177.8(6) . .
F38 P7 F39 89.8(5) . .
F36 P7 F39 87.8(5) . .
F34 P7 F35 178.4(6) . .
F37 P7 F35 89.3(5) . .
F38 P7 F35 87.4(5) . .
F36 P7 F35 89.5(5) . .
F39 P7 F35 88.7(5) . .
F41 P8 F41 179.997(3) . 2_666
F41 P8 F42 90.0(4) . .
F41 P8 F42 90.0(4) 2_666 .
F41 P8 F42 90.0(4) . 2_666
F41 P8 F42 90.0(4) 2_666 2_666
F42 P8 F42 179.998(2) . 2_666
F41 P8 F40 89.8(4) . 2_666
F41 P8 F40 90.2(4) 2_666 2_666
F42 P8 F40 89.5(4) . 2_666
F42 P8 F40 90.5(4) 2_666 2_666
F41 P8 F40 90.2(4) . .
F41 P8 F40 89.8(4) 2_666 .
F42 P8 F40 90.5(4) . .
F42 P8 F40 89.5(4) 2_666 .
F40 P8 F40 179.997(2) 2_666 .
F46 P9 F45 91.4(7) . .
F46 P9 F47 99.8(10) . .
F45 P9 F47 90.6(6) . .
F46 P9 F48 86.6(10) . .
F45 P9 F48 89.7(6) . .
F47 P9 F48 173.7(7) . .
F46 P9 F43 92.1(7) . .
F45 P9 F43 175.8(7) . .
F47 P9 F43 91.1(6) . .
F48 P9 F43 88.2(6) . .
F46 P9 F44 174.9(10) . .
F45 P9 F44 88.7(6) . .
F47 P9 F44 85.4(6) . .
F48 P9 F44 88.3(7) . .
F43 P9 F44 87.6(5) . .
C5 O1 C4 124.5(17) . .
C6 O2 C7 113.9(17) . .
C8 O3 C9 113.0(14) . .
C11 O4 C10 109.1(19) . .
C16 O5 C21 123(3) . .
C23 O6 C22 110.0(16) . .
C25 O7 C24 112.9(18) . .
C27 O8 C26 115.4(14) . .
C5' O1' C4' 113.3(13) . .
C6' O2' C7' 117.5(16) . .
C8' O3' C9' 113.2(16) . .
C11' O4' C10' 114.3(18) . .
C16' O5' C21' 118.2(17) . .
C23' O6' C22' 109.4(14) . .
C24' O7' C25' 117(2) . .
C26' O8' C27' 119.4(18) . .
N2 N1 C1 109.3(10) . .
N1 N2 N3 106.9(10) . .
N2 N3 C2 110.4(11) . .
N2 N3 C3 119.9(12) . .
C2 N3 C3 129.0(13) . .
C29 N4 N5 110.2(11) . .
C29 N4 C28 128.3(11) . .
N5 N4 C28 121.1(12) . .
N6 N5 N4 107.5(10) . .
N5 N6 C30 108.0(10) . .
C37 N7 C33 118.3(12) . .
C37 N7 C32 121.5(11) . .
C33 N7 C32 120.1(11) . .
C40 N8 C41 119.3(11) . .
C40 N8 C43 120.1(11) . .
C41 N8 C43 120.5(11) . .
C45 N9 C49 121.2(12) . .
C45 N9 C80 117.9(12) . .
C49 N9 C80 120.4(12) . .
C52 N10 C53 119.0(13) . .
C52 N10 C55 120.6(14) . .
C53 N10 C55 119.9(14) . .
C67 N11 C63 120.9(11) . .
C67 N11 C62 120.2(11) . .
C63 N11 C62 118.0(12) . .
C70 N12 C71 119.3(11) . .
C70 N12 C73 120.7(11) . .
C71 N12 C73 119.1(11) . .
N2' N1' C1' 108.0(11) . .
N1' N2' N3' 108.0(11) . .
N2' N3' C2' 111.3(11) . .
N2' N3' C3' 121.4(11) . .
C2' N3' C3' 127.1(12) . .
C29' N4' N5' 111.4(10) . .
C29' N4' C28' 130.1(12) . .
N5' N4' C28' 118.3(12) . .
N6' N5' N4' 105.2(11) . .
C30' N6' N5' 109.3(10) . .
C33' N7' C37' 116.4(12) . .
C33' N7' C32' 120.8(10) . .
C37' N7' C32' 122.8(11) . .
C41' N8' C40' 117.8(12) . .
C41' N8' C43' 120.0(11) . .
C40' N8' C43' 122.2(11) . .
C49' N9' C45' 119.3(10) . .
C49' N9' C80' 119.8(11) . .
C45' N9' C80' 120.2(11) . .
C53' N10' C52' 118.3(10) . .
C53' N10' C55' 120.2(11) . .
C52' N10' C55' 120.4(10) . .
C67' N11' C63' 121.6(13) . .
C67' N11' C62' 122.1(14) . .
C63' N11' C62' 116.0(14) . .
C71' N12' C70' 119.9(12) . .
C71' N12' C73' 118.6(14) . .
C70' N12' C73' 121.0(13) . .
C2 C1 N1 107.2(11) . .
C2 C1 C44 130.7(13) . .
N1 C1 C44 121.9(11) . .
N3 C2 C1 106.2(12) . .
N3 C2 H2 126.9 . .
C1 C2 H2 126.9 . .
N3 C3 C4 111.0(12) . .
N3 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N3 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
O1 C4 C3 108.2(14) . .
O1 C4 H4A 110.1 . .
C3 C4 H4A 110.1 . .
O1 C4 H4B 110.1 . .
C3 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
O1 C5 C6 123(2) . .
O1 C5 H5A 106.6 . .
C6 C5 H5A 106.6 . .
O1 C5 H5B 106.6 . .
C6 C5 H5B 106.6 . .
H5A C5 H5B 106.5 . .
O2 C6 C5 114.2(18) . .
O2 C6 H6A 108.7 . .
C5 C6 H6A 108.7 . .
O2 C6 H6B 108.7 . .
C5 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O2 C7 C8 113.8(16) . .
O2 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
O2 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
O3 C8 C7 109.1(16) . .
O3 C8 H8A 109.9 . .
C7 C8 H8A 109.9 . .
O3 C8 H8B 109.9 . .
C7 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
O3 C9 C10 105.3(16) . .
O3 C9 H9A 110.7 . .
C10 C9 H9A 110.7 . .
O3 C9 H9B 110.7 . .
C10 C9 H9B 110.7 . .
H9A C9 H9B 108.8 . .
O4 C10 C9 100(2) . .
O4 C10 H10A 111.8 . .
C9 C10 H10A 111.8 . .
O4 C10 H10B 111.8 . .
C9 C10 H10B 111.8 . .
H10A C10 H10B 109.5 . .
C12 C11 O4 128(2) . .
C12 C11 C20 126(3) . .
O4 C11 C20 106(2) . .
C11 C12 C13 117(3) . .
C11 C12 H12 121.7 . .
C13 C12 H12 121.7 . .
C14 C13 C12 121(3) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 121(2) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C20 C15 C16 117(3) . .
C20 C15 C14 123(2) . .
C16 C15 C14 119(2) . .
O5 C16 C15 119(4) . .
O5 C16 C17 121(3) . .
C15 C16 C17 120(2) . .
C18 C17 C16 116(3) . .
C18 C17 H17 122.1 . .
C16 C17 H17 122.1 . .
C19 C18 C17 123(3) . .
C19 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
C20 C19 C18 116(2) . .
C20 C19 H19 122.0 . .
C18 C19 H19 122.0 . .
C19 C20 C15 128(3) . .
C19 C20 C11 120(2) . .
C15 C20 C11 111(3) . .
O5 C21 C22 115(3) . .
O5 C21 H21A 108.4 . .
C22 C21 H21A 108.4 . .
O5 C21 H21B 108.4 . .
C22 C21 H21B 108.4 . .
H21A C21 H21B 107.5 . .
C21 C22 O6 101.4(17) . .
C21 C22 H22A 111.5 . .
O6 C22 H22A 111.5 . .
C21 C22 H22B 111.5 . .
O6 C22 H22B 111.5 . .
H22A C22 H22B 109.3 . .
O6 C23 C24 108.2(19) . .
O6 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
O6 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
C23 C24 O7 114(2) . .
C23 C24 H24A 108.7 . .
O7 C24 H24A 108.7 . .
C23 C24 H24B 108.7 . .
O7 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O7 C25 C26 111.7(18) . .
O7 C25 H25A 109.3 . .
C26 C25 H25A 109.3 . .
O7 C25 H25B 109.3 . .
C26 C25 H25B 109.3 . .
H25A C25 H25B 107.9 . .
O8 C26 C25 111.6(17) . .
O8 C26 H26A 109.3 . .
C25 C26 H26A 109.3 . .
O8 C26 H26B 109.3 . .
C25 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
O8 C27 C28 109.0(13) . .
O8 C27 H27A 109.9 . .
C28 C27 H27A 109.9 . .
O8 C27 H27B 109.9 . .
C28 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
N4 C28 C27 109.7(12) . .
N4 C28 H28A 109.7 . .
C27 C28 H28A 109.7 . .
N4 C28 H28B 109.7 . .
C27 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
N4 C29 C30 106.5(12) . .
N4 C29 H29 126.7 . .
C30 C29 H29 126.7 . .
C29 C30 N6 107.8(12) . .
C29 C30 C31 129.9(13) . .
N6 C30 C31 122.0(12) . .
C30 C31 C32 113.4(11) . .
C30 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
C30 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
N7 C32 C31 113.1(10) . .
N7 C32 H32A 108.9 . .
C31 C32 H32A 108.9 . .
N7 C32 H32B 108.9 . .
C31 C32 H32B 108.9 . .
H32A C32 H32B 107.8 . .
N7 C33 C34 121.5(12) . .
N7 C33 H33 119.2 . .
C34 C33 H33 119.2 . .
C33 C34 C35 121.5(12) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C36 C35 C34 115.0(12) . .
C36 C35 C38 121.8(11) . .
C34 C35 C38 123.2(11) . .
C37 C36 C35 120.6(12) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
N7 C37 C36 123.1(12) . .
N7 C37 H37 118.5 . .
C36 C37 H37 118.5 . .
C42 C38 C39 114.3(13) . .
C42 C38 C35 123.6(12) . .
C39 C38 C35 122.1(11) . .
C40 C39 C38 120.4(12) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
N8 C40 C39 123.0(12) . .
N8 C40 H40 118.5 . .
C39 C40 H40 118.5 . .
N8 C41 C42 120.7(12) . .
N8 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C41 C42 C38 122.3(12) . .
C41 C42 H42 118.9 . .
C38 C42 H42 118.9 . .
N8 C43 C44 111.8(10) . .
N8 C43 H43A 109.3 . .
C44 C43 H43A 109.3 . .
N8 C43 H43B 109.3 . .
C44 C43 H43B 109.3 . .
H43A C43 H43B 107.9 . .
C1 C44 C43 113.9(11) . .
C1 C44 H44A 108.8 . .
C43 C44 H44A 108.8 . .
C1 C44 H44B 108.8 . .
C43 C44 H44B 108.8 . .
H44A C44 H44B 107.7 . .
N9 C45 C46 118.1(13) . .
N9 C45 H45 120.9 . .
C46 C45 H45 120.9 . .
C47 C46 C45 123.1(14) . .
C47 C46 H46 118.4 . .
C45 C46 H46 118.4 . .
C46 C47 C48 118.0(13) . .
C46 C47 C50 123.3(14) . .
C48 C47 C50 118.7(14) . .
C49 C48 C47 118.9(13) . .
C49 C48 H48 120.6 . .
C47 C48 H48 120.6 . .
C48 C49 N9 120.5(13) . .
C48 C49 H49 119.7 . .
N9 C49 H49 119.7 . .
C54 C50 C51 116.4(13) . .
C54 C50 C47 123.9(14) . .
C51 C50 C47 119.7(14) . .
C52 C51 C50 117.5(14) . .
C52 C51 H51 121.3 . .
C50 C51 H51 121.3 . .
N10 C52 C51 123.8(14) . .
N10 C52 H52 118.1 . .
C51 C52 H52 118.1 . .
N10 C53 C54 120.0(15) . .
N10 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C53 C54 C50 123.2(14) . .
C53 C54 H54 118.4 . .
C50 C54 H54 118.4 . .
N10 C55 C56 106.9(10) . .
N10 C55 H55A 110.3 . .
C56 C55 H55A 110.3 . .
N10 C55 H55B 110.3 . .
C56 C55 H55B 110.3 . .
H55A C55 H55B 108.6 . .
C61 C56 C57 118.9(13) . .
C61 C56 C55 121.0(15) . .
C57 C56 C55 120.1(13) . .
C58 C57 C56 118.8(14) . .
C58 C57 H57 120.6 . .
C56 C57 H57 120.6 . .
C57 C58 C59 124.1(14) . .
C57 C58 H58 118.0 . .
C59 C58 H58 118.0 . .
C58 C59 C60 117.7(12) . .
C58 C59 C62 122.3(13) . .
C60 C59 C62 119.5(13) . .
C59 C60 C61 119.8(14) . .
C59 C60 H60 120.1 . .
C61 C60 H60 120.1 . .
C56 C61 C60 120.6(15) . .
C56 C61 H61 119.7 . .
C60 C61 H61 119.7 . .
N11 C62 C59 109.0(10) . .
N11 C62 H62A 109.9 . .
C59 C62 H62A 109.9 . .
N11 C62 H62B 109.9 . .
C59 C62 H62B 109.9 . .
H62A C62 H62B 108.3 . .
N11 C63 C64 119.9(13) . .
N11 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C65 120.8(12) . .
C63 C64 H64 119.6 . .
C65 C64 H64 119.6 . .
C64 C65 C66 116.5(11) . .
C64 C65 C68 123.1(11) . .
C66 C65 C68 120.3(12) . .
C67 C66 C65 121.4(13) . .
C67 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C66 C67 N11 120.4(11) . .
C66 C67 H67 119.8 . .
N11 C67 H67 119.8 . .
C72 C68 C69 116.3(11) . .
C72 C68 C65 124.5(11) . .
C69 C68 C65 119.2(12) . .
C70 C69 C68 119.4(12) . .
C70 C69 H69 120.3 . .
C68 C69 H69 120.3 . .
N12 C70 C69 122.3(11) . .
N12 C70 H70 118.9 . .
C69 C70 H70 118.9 . .
C72 C71 N12 120.5(12) . .
C72 C71 H71 119.8 . .
N12 C71 H71 119.8 . .
C71 C72 C68 122.2(12) . .
C71 C72 H72 118.9 . .
C68 C72 H72 118.9 . .
N12 C73 C74 106.3(9) . .
N12 C73 H73A 110.5 . .
C74 C73 H73A 110.5 . .
N12 C73 H73B 110.5 . .
C74 C73 H73B 110.5 . .
H73A C73 H73B 108.7 . .
C79 C74 C75 117.8(11) . .
C79 C74 C73 121.5(13) . .
C75 C74 C73 120.5(12) . .
C76 C75 C74 121.6(12) . .
C76 C75 H75 119.2 . .
C74 C75 H75 119.2 . .
C75 C76 C77 119.8(13) . .
C75 C76 H76 120.1 . .
C77 C76 H76 120.1 . .
C76 C77 C78 118.8(12) . .
C76 C77 C80 119.6(13) . .
C78 C77 C80 121.5(12) . .
C79 C78 C77 121.2(13) . .
C79 C78 H78 119.4 . .
C77 C78 H78 119.4 . .
C78 C79 C74 120.5(13) . .
C78 C79 H79 119.7 . .
C74 C79 H79 119.7 . .
N9 C80 C77 107.5(9) . .
N9 C80 H80A 110.2 . .
C77 C80 H80A 110.2 . .
N9 C80 H80B 110.2 . .
C77 C80 H80B 110.2 . .
H80A C80 H80B 108.5 . .
N1' C1' C2' 108.3(11) . .
N1' C1' C44' 122.4(13) . .
C2' C1' C44' 129.1(14) . .
N3' C2' C1' 104.4(11) . .
N3' C2' H2' 127.8 . .
C1' C2' H2' 127.8 . .
N3' C3' C4' 108.5(11) . .
N3' C3' H3'1 110.0 . .
C4' C3' H3'1 110.0 . .
N3' C3' H3'2 110.0 . .
C4' C3' H3'2 110.0 . .
H3'1 C3' H3'2 108.4 . .
O1' C4' C3' 107.1(12) . .
O1' C4' H4'1 110.3 . .
C3' C4' H4'1 110.3 . .
O1' C4' H4'2 110.3 . .
C3' C4' H4'2 110.3 . .
H4'1 C4' H4'2 108.5 . .
O1' C5' C6' 110.1(14) . .
O1' C5' H5'1 109.6 . .
C6' C5' H5'1 109.6 . .
O1' C5' H5'2 109.6 . .
C6' C5' H5'2 109.6 . .
H5'1 C5' H5'2 108.2 . .
O2' C6' C5' 118.9(17) . .
O2' C6' H6'1 107.6 . .
C5' C6' H6'1 107.6 . .
O2' C6' H6'2 107.6 . .
C5' C6' H6'2 107.6 . .
H6'1 C6' H6'2 107.0 . .
O2' C7' C8' 116.8(18) . .
O2' C7' H7'1 108.1 . .
C8' C7' H7'1 108.1 . .
O2' C7' H7'2 108.1 . .
C8' C7' H7'2 108.1 . .
H7'1 C7' H7'2 107.3 . .
O3' C8' C7' 111.4(18) . .
O3' C8' H8'1 109.3 . .
C7' C8' H8'1 109.3 . .
O3' C8' H8'2 109.3 . .
C7' C8' H8'2 109.3 . .
H8'1 C8' H8'2 108.0 . .
O3' C9' C10' 109.3(17) . .
O3' C9' H9'1 109.8 . .
C10' C9' H9'1 109.8 . .
O3' C9' H9'2 109.8 . .
C10' C9' H9'2 109.8 . .
H9'1 C9' H9'2 108.3 . .
C9' C10' O4' 104.4(17) . .
C9' C10' H10C 110.9 . .
O4' C10' H10C 110.9 . .
C9' C10' H10D 110.9 . .
O4' C10' H10D 110.9 . .
H10C C10' H10D 108.9 . .
O4' C11' C12' 129(3) . .
O4' C11' C20' 110(2) . .
C12' C11' C20' 121(2) . .
C13' C12' C11' 117(2) . .
C13' C12' H12' 121.4 . .
C11' C12' H12' 121.4 . .
C12' C13' C14' 124(2) . .
C12' C13' H13' 117.8 . .
C14' C13' H13' 117.8 . .
C13' C14' C15' 119(2) . .
C13' C14' H14' 120.4 . .
C15' C14' H14' 120.4 . .
C20' C15' C14' 122(2) . .
C20' C15' C16' 116(2) . .
C14' C15' C16' 122(2) . .
C17' C16' O5' 124(2) . .
C17' C16' C15' 124(2) . .
O5' C16' C15' 112(2) . .
C16' C17' C18' 120(2) . .
C16' C17' H17' 120.0 . .
C18' C17' H17' 120.0 . .
C19' C18' C17' 120(2) . .
C19' C18' H18' 119.9 . .
C17' C18' H18' 119.9 . .
C18' C19' C20' 116(2) . .
C18' C19' H19' 121.8 . .
C20' C19' H19' 121.8 . .
C15' C20' C11' 116.5(19) . .
C15' C20' C19' 123(2) . .
C11' C20' C19' 120(2) . .
O5' C21' C22' 105.4(18) . .
O5' C21' H21C 110.7 . .
C22' C21' H21C 110.7 . .
O5' C21' H21D 110.7 . .
C22' C21' H21D 110.7 . .
H21C C21' H21D 108.8 . .
O6' C22' C21' 105.7(15) . .
O6' C22' H22C 110.6 . .
C21' C22' H22C 110.6 . .
O6' C22' H22D 110.6 . .
C21' C22' H22D 110.6 . .
H22C C22' H22D 108.7 . .
O6' C23' C24' 105.0(16) . .
O6' C23' H23C 110.7 . .
C24' C23' H23C 110.7 . .
O6' C23' H23D 110.7 . .
C24' C23' H23D 110.7 . .
H23C C23' H23D 108.8 . .
O7' C24' C23' 115.9(19) . .
O7' C24' H24C 108.3 . .
C23' C24' H24C 108.3 . .
O7' C24' H24D 108.3 . .
C23' C24' H24D 108.3 . .
H24C C24' H24D 107.4 . .
C26' C25' O7' 126(2) . .
C26' C25' H25C 105.9 . .
O7' C25' H25C 105.9 . .
C26' C25' H25D 105.9 . .
O7' C25' H25D 105.9 . .
H25C C25' H25D 106.2 . .
C25' C26' O8' 128(2) . .
C25' C26' H26C 105.3 . .
O8' C26' H26C 105.3 . .
C25' C26' H26D 105.3 . .
O8' C26' H26D 105.3 . .
H26C C26' H26D 106.0 . .
O8' C27' C28' 105.5(13) . .
O8' C27' H27C 110.6 . .
C28' C27' H27C 110.6 . .
O8' C27' H27D 110.6 . .
C28' C27' H27D 110.6 . .
H27C C27' H27D 108.8 . .
N4' C28' C27' 110.5(12) . .
N4' C28' H28C 109.6 . .
C27' C28' H28C 109.6 . .
N4' C28' H28D 109.6 . .
C27' C28' H28D 109.6 . .
H28C C28' H28D 108.1 . .
N4' C29' C30' 105.0(11) . .
N4' C29' H29' 127.5 . .
C30' C29' H29' 127.5 . .
N6' C30' C29' 109.0(11) . .
N6' C30' C31' 123.4(12) . .
C29' C30' C31' 127.4(13) . .
C32' C31' C30' 114.8(10) . .
C32' C31' H31C 108.6 . .
C30' C31' H31C 108.6 . .
C32' C31' H31D 108.6 . .
C30' C31' H31D 108.6 . .
H31C C31' H31D 107.5 . .
N7' C32' C31' 112.6(11) . .
N7' C32' H32C 109.1 . .
C31' C32' H32C 109.1 . .
N7' C32' H32D 109.1 . .
C31' C32' H32D 109.1 . .
H32C C32' H32D 107.8 . .
C34' C33' N7' 122.9(12) . .
C34' C33' H33' 118.5 . .
N7' C33' H33' 118.5 . .
C33' C34' C35' 121.6(12) . .
C33' C34' H34' 119.2 . .
C35' C34' H34' 119.2 . .
C34' C35' C38' 121.7(11) . .
C34' C35' C36' 115.2(12) . .
C38' C35' C36' 123.1(11) . .
C37' C36' C35' 121.6(12) . .
C37' C36' H36' 119.2 . .
C35' C36' H36' 119.2 . .
C36' C37' N7' 122.2(13) . .
C36' C37' H37' 118.9 . .
N7' C37' H37' 118.9 . .
C35' C38' C39' 125.3(11) . .
C35' C38' C42' 121.6(11) . .
C39' C38' C42' 113.0(11) . .
C40' C39' C38' 122.8(12) . .
C40' C39' H39' 118.6 . .
C38' C39' H39' 118.6 . .
C39' C40' N8' 123.3(13) . .
C39' C40' H40' 118.3 . .
N8' C40' H40' 118.3 . .
C42' C41' N8' 121.6(12) . .
C42' C41' H41' 119.2 . .
N8' C41' H41' 119.2 . .
C41' C42' C38' 121.4(12) . .
C41' C42' H42' 119.3 . .
C38' C42' H42' 119.3 . .
N8' C43' C44' 111.8(11) . .
N8' C43' H43C 109.2 . .
C44' C43' H43C 109.2 . .
N8' C43' H43D 109.2 . .
C44' C43' H43D 109.2 . .
H43C C43' H43D 107.9 . .
C1' C44' C43' 112.5(11) . .
C1' C44' H44C 109.1 . .
C43' C44' H44C 109.1 . .
C1' C44' H44D 109.1 . .
C43' C44' H44D 109.1 . .
H44C C44' H44D 107.8 . .
N9' C45' C46' 121.1(12) . .
N9' C45' H45' 119.4 . .
C46' C45' H45' 119.4 . .
C45' C46' C47' 121.2(12) . .
C45' C46' H46' 119.4 . .
C47' C46' H46' 119.4 . .
C50' C47' C46' 122.1(11) . .
C50' C47' C48' 122.7(11) . .
C46' C47' C48' 115.2(11) . .
C49' C48' C47' 120.0(12) . .
C49' C48' H48' 120.0 . .
C47' C48' H48' 120.0 . .
N9' C49' C48' 123.0(12) . .
N9' C49' H49' 118.5 . .
C48' C49' H49' 118.5 . .
C54' C50' C51' 115.7(11) . .
C54' C50' C47' 122.2(12) . .
C51' C50' C47' 122.1(11) . .
C52' C51' C50' 119.9(12) . .
C52' C51' H51' 120.0 . .
C50' C51' H51' 120.0 . .
N10' C52' C51' 123.1(12) . .
N10' C52' H52' 118.5 . .
C51' C52' H52' 118.5 . .
N10' C53' C54' 121.3(12) . .
N10' C53' H53' 119.3 . .
C54' C53' H53' 119.3 . .
C53' C54' C50' 121.6(13) . .
C53' C54' H54' 119.2 . .
C50' C54' H54' 119.2 . .
N10' C55' C56' 106.5(10) . .
N10' C55' H55C 110.4 . .
C56' C55' H55C 110.4 . .
N10' C55' H55D 110.4 . .
C56' C55' H55D 110.4 . .
H55C C55' H55D 108.6 . .
C61' C56' C57' 119.7(12) . .
C61' C56' C55' 121.1(13) . .
C57' C56' C55' 119.0(12) . .
C58' C57' C56' 117.0(13) . .
C58' C57' H57' 121.5 . .
C56' C57' H57' 121.5 . .
C59' C58' C57' 122.4(14) . .
C59' C58' H58' 118.8 . .
C57' C58' H58' 118.8 . .
C60' C59' C58' 118.0(14) . .
C60' C59' C62' 122.6(15) . .
C58' C59' C62' 119.1(15) . .
C59' C60' C61' 120.9(14) . .
C59' C60' H60' 119.6 . .
C61' C60' H60' 119.6 . .
C56' C61' C60' 121.7(14) . .
C56' C61' H61' 119.1 . .
C60' C61' H61' 119.1 . .
N11' C62' C59' 109.1(10) . .
N11' C62' H62C 109.9 . .
C59' C62' H62C 109.9 . .
N11' C62' H62D 109.9 . .
C59' C62' H62D 109.9 . .
H62C C62' H62D 108.3 . .
N11' C63' C64' 120.8(15) . .
N11' C63' H63' 119.6 . .
C64' C63' H63' 119.6 . .
C63' C64' C65' 118.1(15) . .
C63' C64' H64' 121.0 . .
C65' C64' H64' 121.0 . .
C64' C65' C66' 118.3(14) . .
C64' C65' C68' 120.9(15) . .
C66' C65' C68' 120.8(15) . .
C67' C66' C65' 120.6(15) . .
C67' C66' H66' 119.7 . .
C65' C66' H66' 119.7 . .
N11' C67' C66' 120.5(15) . .
N11' C67' H67' 119.8 . .
C66' C67' H67' 119.8 . .
C72' C68' C69' 115.7(13) . .
C72' C68' C65' 123.7(15) . .
C69' C68' C65' 120.5(14) . .
C70' C69' C68' 117.3(13) . .
C70' C69' H69' 121.4 . .
C68' C69' H69' 121.4 . .
N12' C70' C69' 124.2(13) . .
N12' C70' H70' 117.9 . .
C69' C70' H70' 117.9 . .
N12' C71' C72' 120.9(15) . .
N12' C71' H71' 119.6 . .
C72' C71' H71' 119.6 . .
C71' C72' C68' 121.6(16) . .
C71' C72' H72' 119.2 . .
C68' C72' H72' 119.2 . .
N12' C73' C74' 108.2(11) . .
N12' C73' H73C 110.1 . .
C74' C73' H73C 110.1 . .
N12' C73' H73D 110.1 . .
C74' C73' H73D 110.1 . .
H73C C73' H73D 108.4 . .
C79' C74' C75' 118.1(13) . .
C79' C74' C73' 123.3(14) . .
C75' C74' C73' 118.5(14) . .
C76' C75' C74' 120.0(14) . .
C76' C75' H75' 120.0 . .
C74' C75' H75' 120.0 . .
C77' C76' C75' 121.2(14) . .
C77' C76' H76' 119.4 . .
C75' C76' H76' 119.4 . .
C76' C77' C78' 116.8(12) . .
C76' C77' C80' 122.1(13) . .
C78' C77' C80' 120.8(12) . .
C79' C78' C77' 121.6(13) . .
C79' C78' H78' 119.2 . .
C77' C78' H78' 119.2 . .
C74' C79' C78' 122.1(15) . .
C74' C79' H79' 118.9 . .
C78' C79' H79' 118.9 . .
N9' C80' C77' 109.2(9) . .
N9' C80' H80C 109.8 . .
C77' C80' H80C 109.8 . .
N9' C80' H80D 109.8 . .
C77' C80' H80D 109.8 . .
H80C C80' H80D 108.3 . .
N1S C1S C2S 170(3) . .
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 . .
N2S C3S C4S 178(2) . .
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 . .
N3S C5S C6S 141(4) . .
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 . .
N4S C7S C8S 180(2) . .
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 . .
N5S C9S C10S 176(4) . .
C9S C10S H10E 109.5 . .
C9S C10S H10F 109.5 . .
H10E C10S H10F 109.5 . .
C9S C10S H10G 109.5 . .
H10E C10S H10G 109.5 . .
H10F C10S H10G 109.5 . .
N6S C11S C12S 167(4) . .
C11S C12S H12A 109.5 . .
C11S C12S H12B 109.5 . .
H12A C12S H12B 109.5 . .
C11S C12S H12C 109.5 . .
H12A C12S H12C 109.5 . .
H12B C12S H12C 109.5 . .
N7S C13S C14S 176(2) . .
C13S C14S H14A 109.5 . .
C13S C14S H14B 109.5 . .
H14A C14S H14B 109.5 . .
C13S C14S H14C 109.5 . .
H14A C14S H14C 109.5 . .
H14B C14S H14C 109.5 . .
N8S C15S C16S 176(3) . .
C15S C16S H16A 109.5 . .
C15S C16S H16B 109.5 . .
H16A C16S H16B 109.5 . .
C15S C16S H16C 109.5 . .
H16A C16S H16C 109.5 . .
H16B C16S H16C 109.5 . .
N9S C17S C18S 165(5) . .
C17S C18S H18A 109.5 . .
C17S C18S H18B 109.5 . .
H18A C18S H18B 109.5 . .
C17S C18S H18C 109.5 . .
H18A C18S H18C 109.5 . .
H18B C18S H18C 109.5 . .
N10S C19S C20S 157(5) . .
C19S C20S H20A 109.5 . .
C19S C20S H20B 109.5 . .
H20A C20S H20B 109.5 . .
C19S C20S H20C 109.5 . .
H20A C20S H20C 109.5 . .
H20B C20S H20C 109.5 . .
C21S O9 C24S 110.8(18) . .
O9 C21S C22S 107(2) . .
O9 C21S C23S 105(2) . .
C22S C21S C23S 101(3) . .
O9 C21S H21S 114.1 . .
C22S C21S H21S 114.1 . .
C23S C21S H21S 114.1 . .
C21S C22S H22E 109.5 . .
C21S C22S H22F 109.5 . .
H22E C22S H22F 109.5 . .
C21S C22S H22G 109.5 . .
H22E C22S H22G 109.5 . .
H22F C22S H22G 109.5 . .
C21S C23S H23E 109.5 . .
C21S C23S H23F 109.5 . .
H23E C23S H23F 109.5 . .
C21S C23S H23G 109.5 . .
H23E C23S H23G 109.5 . .
H23F C23S H23G 109.5 . .
C26S C24S O9 122(3) . .
C26S C24S C25S 112(3) . .
O9 C24S C25S 104(2) . .
C26S C24S H24S 105.8 . .
O9 C24S H24S 105.8 . .
C25S C24S H24S 105.8 . .
C24S C25S H25E 109.5 . .
C24S C25S H25F 109.5 . .
H25E C25S H25F 109.5 . .
C24S C25S H25G 109.5 . .
H25E C25S H25G 109.5 . .
H25F C25S H25G 109.5 . .
C24S C26S H26E 109.5 . .
C24S C26S H26F 109.5 . .
H26E C26S H26F 109.5 . .
C24S C26S H26G 109.5 . .
H26E C26S H26G 109.5 . .
H26F C26S H26G 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F6 1.567(10) .
P1 F5 1.569(9) .
P1 F4 1.589(9) .
P1 F1 1.596(9) .
P1 F3 1.600(9) .
P1 F2 1.604(10) .
P2 F12 1.549(13) .
P2 F8 1.556(14) .
P2 F10 1.563(12) .
P2 F9 1.586(12) .
P2 F7 1.592(12) .
P2 F11 1.593(14) .
P3 F15 1.480(12) .
P3 F16 1.562(12) .
P3 F17 1.581(14) .
P3 F18 1.586(14) .
P3 F14 1.587(12) .
P3 F13 1.619(11) .
P4 F23 1.584(8) .
P4 F22 1.587(7) .
P4 F20 1.589(9) .
P4 F24 1.590(10) .
P4 F21 1.596(10) .
P4 F19 1.596(9) .
P5 F27 1.593(7) 2_665
P5 F27 1.593(7) .
P5 F26 1.594(7) 2_665
P5 F26 1.594(7) .
P5 F25 1.605(8) .
P5 F25 1.605(8) 2_665
P6 F30 1.578(10) .
P6 F29 1.580(11) .
P6 F33 1.581(10) .
P6 F28 1.582(9) .
P6 F31 1.586(10) .
P6 F32 1.600(10) .
P7 F34 1.548(11) .
P7 F37 1.595(10) .
P7 F38 1.603(10) .
P7 F36 1.603(10) .
P7 F39 1.606(10) .
P7 F35 1.622(9) .
P8 F41 1.596(8) .
P8 F41 1.596(8) 2_666
P8 F42 1.608(7) .
P8 F42 1.608(7) 2_666
P8 F40 1.614(7) 2_666
P8 F40 1.614(7) .
P9 F46 1.501(12) .
P9 F45 1.564(10) .
P9 F47 1.572(11) .
P9 F48 1.599(12) .
P9 F43 1.604(10) .
P9 F44 1.613(11) .
O1 C5 1.20(2) .
O1 C4 1.40(2) .
O2 C6 1.394(19) .
O2 C7 1.41(2) .
O3 C8 1.43(2) .
O3 C9 1.46(2) .
O4 C11 1.38(3) .
O4 C10 1.48(2) .
O5 C16 1.27(3) .
O5 C21 1.37(3) .
O6 C23 1.40(2) .
O6 C22 1.47(2) .
O7 C25 1.39(2) .
O7 C24 1.44(3) .
O8 C27 1.377(18) .
O8 C26 1.42(2) .
O1' C5' 1.406(19) .
O1' C4' 1.414(18) .
O2' C6' 1.36(2) .
O2' C7' 1.41(2) .
O3' C8' 1.34(2) .
O3' C9' 1.420(19) .
O4' C11' 1.35(2) .
O4' C10' 1.46(2) .
O5' C16' 1.39(2) .
O5' C21' 1.44(2) .
O6' C23' 1.44(2) .
O6' C22' 1.44(2) .
O7' C24' 1.37(3) .
O7' C25' 1.37(2) .
O8' C26' 1.29(2) .
O8' C27' 1.407(18) .
N1 N2 1.333(14) .
N1 C1 1.388(16) .
N2 N3 1.354(15) .
N3 C2 1.365(17) .
N3 C3 1.443(16) .
N4 C29 1.333(16) .
N4 N5 1.346(14) .
N4 C28 1.459(16) .
N5 N6 1.317(14) .
N6 C30 1.380(16) .
N7 C37 1.347(16) .
N7 C33 1.349(16) .
N7 C32 1.466(16) .
N8 C40 1.344(16) .
N8 C41 1.349(15) .
N8 C43 1.493(16) .
N9 C45 1.352(17) .
N9 C49 1.379(17) .
N9 C80 1.488(16) .
N10 C52 1.35(2) .
N10 C53 1.349(18) .
N10 C55 1.490(17) .
N11 C67 1.358(16) .
N11 C63 1.364(16) .
N11 C62 1.487(16) .
N12 C70 1.359(16) .
N12 C71 1.378(15) .
N12 C73 1.496(15) .
N1' N2' 1.312(15) .
N1' C1' 1.357(17) .
N2' N3' 1.326(14) .
N3' C2' 1.334(16) .
N3' C3' 1.436(16) .
N4' C29' 1.334(15) .
N4' N5' 1.342(15) .
N4' C28' 1.464(17) .
N5' N6' 1.333(15) .
N6' C30' 1.330(16) .
N7' C33' 1.380(16) .
N7' C37' 1.393(17) .
N7' C32' 1.474(16) .
N8' C41' 1.369(15) .
N8' C40' 1.376(16) .
N8' C43' 1.475(17) .
N9' C49' 1.327(16) .
N9' C45' 1.371(15) .
N9' C80' 1.465(15) .
N10' C53' 1.344(15) .
N10' C52' 1.347(16) .
N10' C55' 1.506(15) .
N11' C67' 1.300(18) .
N11' C63' 1.35(2) .
N11' C62' 1.505(18) .
N12' C71' 1.294(19) .
N12' C70' 1.308(17) .
N12' C73' 1.491(17) .
C1 C2 1.367(18) .
C1 C44 1.461(17) .
C2 H2 0.9500 .
C3 C4 1.47(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.40(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.46(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.58(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.32(3) .
C11 C20 1.59(4) .
C12 C13 1.50(3) .
C12 H12 0.9500 .
C13 C14 1.32(3) .
C13 H13 0.9500 .
C14 C15 1.47(3) .
C14 H14 0.9500 .
C15 C20 1.37(3) .
C15 C16 1.40(3) .
C16 C17 1.47(4) .
C17 C18 1.42(3) .
C17 H17 0.9500 .
C18 C19 1.41(3) .
C18 H18 0.9500 .
C19 C20 1.30(3) .
C19 H19 0.9500 .
C21 C22 1.43(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.41(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.46(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.47(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.346(17) .
C29 H29 0.9500 .
C30 C31 1.481(18) .
C31 C32 1.502(17) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.360(17) .
C33 H33 0.9500 .
C34 C35 1.420(16) .
C34 H34 0.9500 .
C35 C36 1.403(17) .
C35 C38 1.445(18) .
C36 C37 1.356(18) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C42 1.421(18) .
C38 C39 1.430(18) .
C39 C40 1.358(18) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.365(18) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.500(17) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.394(19) .
C45 H45 0.9500 .
C46 C47 1.346(19) .
C46 H46 0.9500 .
C47 C48 1.428(19) .
C47 C50 1.46(2) .
C48 C49 1.377(19) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C54 1.38(2) .
C50 C51 1.43(2) .
C51 C52 1.39(2) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C54 1.374(19) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 C56 1.549(19) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C61 1.37(2) .
C56 C57 1.402(19) .
C57 C58 1.350(18) .
C57 H57 0.9500 .
C58 C59 1.357(18) .
C58 H58 0.9500 .
C59 C60 1.386(18) .
C59 C62 1.503(18) .
C60 C61 1.401(18) .
C60 H60 0.9500 .
C61 H61 0.9500 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.379(17) .
C63 H63 0.9500 .
C64 C65 1.398(17) .
C64 H64 0.9500 .
C65 C66 1.421(17) .
C65 C68 1.441(17) .
C66 C67 1.345(17) .
C66 H66 0.9500 .
C67 H67 0.9500 .
C68 C72 1.415(17) .
C68 C69 1.424(17) .
C69 C70 1.371(17) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.345(16) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 C74 1.520(17) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C79 1.395(17) .
C74 C75 1.403(18) .
C75 C76 1.379(17) .
C75 H75 0.9500 .
C76 C77 1.392(18) .
C76 H76 0.9500 .
C77 C78 1.396(18) .
C77 C80 1.496(17) .
C78 C79 1.376(17) .
C78 H78 0.9500 .
C79 H79 0.9500 .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C1' C2' 1.377(17) .
C1' C44' 1.519(18) .
C2' H2' 0.9500 .
C3' C4' 1.55(2) .
C3' H3'1 0.9900 .
C3' H3'2 0.9900 .
C4' H4'1 0.9900 .
C4' H4'2 0.9900 .
C5' C6' 1.47(2) .
C5' H5'1 0.9900 .
C5' H5'2 0.9900 .
C6' H6'1 0.9900 .
C6' H6'2 0.9900 .
C7' C8' 1.45(3) .
C7' H7'1 0.9900 .
C7' H7'2 0.9900 .
C8' H8'1 0.9900 .
C8' H8'2 0.9900 .
C9' C10' 1.45(3) .
C9' H9'1 0.9900 .
C9' H9'2 0.9900 .
C10' H10C 0.9900 .
C10' H10D 0.9900 .
C11' C12' 1.39(3) .
C11' C20' 1.46(3) .
C12' C13' 1.33(3) .
C12' H12' 0.9500 .
C13' C14' 1.34(2) .
C13' H13' 0.9500 .
C14' C15' 1.39(2) .
C14' H14' 0.9500 .
C15' C20' 1.35(3) .
C15' C16' 1.41(3) .
C16' C17' 1.32(3) .
C17' C18' 1.42(3) .
C17' H17' 0.9500 .
C18' C19' 1.38(2) .
C18' H18' 0.9500 .
C19' C20' 1.46(3) .
C19' H19' 0.9500 .
C21' C22' 1.53(3) .
C21' H21C 0.9900 .
C21' H21D 0.9900 .
C22' H22C 0.9900 .
C22' H22D 0.9900 .
C23' C24' 1.56(3) .
C23' H23C 0.9900 .
C23' H23D 0.9900 .
C24' H24C 0.9900 .
C24' H24D 0.9900 .
C25' C26' 1.23(3) .
C25' H25C 0.9900 .
C25' H25D 0.9900 .
C26' H26C 0.9900 .
C26' H26D 0.9900 .
C27' C28' 1.49(2) .
C27' H27C 0.9900 .
C27' H27D 0.9900 .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29' C30' 1.347(17) .
C29' H29' 0.9500 .
C30' C31' 1.501(18) .
C31' C32' 1.491(17) .
C31' H31C 0.9900 .
C31' H31D 0.9900 .
C32' H32C 0.9900 .
C32' H32D 0.9900 .
C33' C34' 1.349(18) .
C33' H33' 0.9500 .
C34' C35' 1.395(17) .
C34' H34' 0.9500 .
C35' C38' 1.417(17) .
C35' C36' 1.441(16) .
C36' C37' 1.334(18) .
C36' H36' 0.9500 .
C37' H37' 0.9500 .
C38' C39' 1.432(17) .
C38' C42' 1.461(17) .
C39' C40' 1.292(17) .
C39' H39' 0.9500 .
C40' H40' 0.9500 .
C41' C42' 1.342(18) .
C41' H41' 0.9500 .
C42' H42' 0.9500 .
C43' C44' 1.542(18) .
C43' H43C 0.9900 .
C43' H43D 0.9900 .
C44' H44C 0.9900 .
C44' H44D 0.9900 .
C45' C46' 1.377(17) .
C45' H45' 0.9500 .
C46' C47' 1.421(17) .
C46' H46' 0.9500 .
C47' C50' 1.419(17) .
C47' C48' 1.434(17) .
C48' C49' 1.379(17) .
C48' H48' 0.9500 .
C49' H49' 0.9500 .
C50' C54' 1.388(17) .
C50' C51' 1.415(17) .
C51' C52' 1.362(17) .
C51' H51' 0.9500 .
C52' H52' 0.9500 .
C53' C54' 1.378(17) .
C53' H53' 0.9500 .
C54' H54' 0.9500 .
C55' C56' 1.510(17) .
C55' H55C 0.9900 .
C55' H55D 0.9900 .
C56' C61' 1.371(19) .
C56' C57' 1.411(18) .
C57' C58' 1.407(19) .
C57' H57' 0.9500 .
C58' C59' 1.40(2) .
C58' H58' 0.9500 .
C59' C60' 1.36(2) .
C59' C62' 1.507(19) .
C60' C61' 1.377(19) .
C60' H60' 0.9500 .
C61' H61' 0.9500 .
C62' H62C 0.9900 .
C62' H62D 0.9900 .
C63' C64' 1.38(2) .
C63' H63' 0.9500 .
C64' C65' 1.38(2) .
C64' H64' 0.9500 .
C65' C66' 1.40(2) .
C65' C68' 1.50(2) .
C66' C67' 1.35(2) .
C66' H66' 0.9500 .
C67' H67' 0.9500 .
C68' C72' 1.40(2) .
C68' C69' 1.405(19) .
C69' C70' 1.369(18) .
C69' H69' 0.9500 .
C70' H70' 0.9500 .
C71' C72' 1.35(2) .
C71' H71' 0.9500 .
C72' H72' 0.9500 .
C73' C74' 1.494(19) .
C73' H73C 0.9900 .
C73' H73D 0.9900 .
C74' C79' 1.331(19) .
C74' C75' 1.42(2) .
C75' C76' 1.394(19) .
C75' H75' 0.9500 .
C76' C77' 1.371(18) .
C76' H76' 0.9500 .
C77' C78' 1.403(18) .
C77' C80' 1.471(17) .
C78' C79' 1.368(18) .
C78' H78' 0.9500 .
C79' H79' 0.9500 .
C80' H80C 0.9900 .
C80' H80D 0.9900 .
N1S C1S 1.221(19) .
C1S C2S 1.37(2) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.13(2) .
C3S C4S 1.45(3) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
N3S C5S 1.23(2) .
C5S C6S 1.40(2) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
N4S C7S 1.13(2) .
C7S C8S 1.40(2) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
N5S C9S 1.05(3) .
C9S C10S 1.35(3) .
C10S H10E 0.9800 .
C10S H10F 0.9800 .
C10S H10G 0.9800 .
N6S C11S 1.10(3) .
C11S C12S 1.51(3) .
C12S H12A 0.9800 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
N7S C13S 1.224(19) .
C13S C14S 1.39(2) .
C14S H14A 0.9800 .
C14S H14B 0.9800 .
C14S H14C 0.9800 .
N8S C15S 1.16(3) .
C15S C16S 1.36(4) .
C16S H16A 0.9800 .
C16S H16B 0.9800 .
C16S H16C 0.9800 .
N9S C17S 1.23(2) .
C17S C18S 1.37(2) .
C18S H18A 0.9800 .
C18S H18B 0.9800 .
C18S H18C 0.9800 .
N10S C19S 1.24(2) .
C19S C20S 1.38(2) .
C20S H20A 0.9800 .
C20S H20B 0.9800 .
C20S H20C 0.9800 .
O9 C21S 1.39(3) .
O9 C24S 1.52(3) .
C21S C22S 1.47(3) .
C21S C23S 1.57(3) .
C21S H21S 1.0000 .
C22S H22E 0.9800 .
C22S H22F 0.9800 .
C22S H22G 0.9800 .
C23S H23E 0.9800 .
C23S H23F 0.9800 .
C23S H23G 0.9800 .
C24S C26S 1.51(4) .
C24S C25S 1.54(3) .
C24S H24S 1.0000 .
C25S H25E 0.9800 .
C25S H25F 0.9800 .
C25S H25G 0.9800 .
C26S H26E 0.9800 .
C26S H26F 0.9800 .
C26S H26G 0.9800 .
O11 O12 1.73(7) 2_676
O12 O11 1.73(7) 2_676
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
C1 N1 N2 N3 -1.7(13)
N1 N2 N3 C2 2.9(14)
N1 N2 N3 C3 174.3(12)
C29 N4 N5 N6 2.1(13)
C28 N4 N5 N6 175.5(10)
N4 N5 N6 C30 -1.2(13)
C1' N1' N2' N3' 0.4(14)
N1' N2' N3' C2' 0.0(14)
N1' N2' N3' C3' 174.6(11)
C29' N4' N5' N6' -2.2(13)
C28' N4' N5' N6' 173.4(11)
N4' N5' N6' C30' 2.6(13)
N2 N1 C1 C2 -0.2(14)
N2 N1 C1 C44 -174.6(11)
N2 N3 C2 C1 -3.0(15)
C3 N3 C2 C1 -173.4(13)
N1 C1 C2 N3 1.9(14)
C44 C1 C2 N3 175.7(13)
N2 N3 C3 C4 -81.8(16)
C2 N3 C3 C4 87.8(18)
C5 O1 C4 C3 -153(2)
N3 C3 C4 O1 -55.1(18)
C4 O1 C5 C6 -174(2)
C7 O2 C6 C5 -146(2)
O1 C5 C6 O2 56(4)
C6 O2 C7 C8 -71(2)
C9 O3 C8 C7 -177.9(15)
O2 C7 C8 O3 -77(2)
C8 O3 C9 C10 -176.7(15)
C11 O4 C10 C9 163.5(15)
O3 C9 C10 O4 -74.4(18)
C10 O4 C11 C12 5(3)
C10 O4 C11 C20 -177.6(12)
O4 C11 C12 C13 -177.4(16)
C20 C11 C12 C13 6(3)
C11 C12 C13 C14 -4(3)
C12 C13 C14 C15 5(3)
C13 C14 C15 C20 -7(3)
C13 C14 C15 C16 178.4(17)
C21 O5 C16 C15 -167.2(15)
C21 O5 C16 C17 10(3)
C20 C15 C16 O5 -178.8(15)
C14 C15 C16 O5 -4(2)
C20 C15 C16 C17 4(2)
C14 C15 C16 C17 178.7(16)
O5 C16 C17 C18 179.5(15)
C15 C16 C17 C18 -3(3)
C16 C17 C18 C19 5(3)
C17 C18 C19 C20 -8(3)
C18 C19 C20 C15 9(3)
C18 C19 C20 C11 179.0(15)
C16 C15 C20 C19 -7(3)
C14 C15 C20 C19 178.1(18)
C16 C15 C20 C11 -177.9(14)
C14 C15 C20 C11 7(2)
C12 C11 C20 C19 -179(2)
O4 C11 C20 C19 4(2)
C12 C11 C20 C15 -7(3)
O4 C11 C20 C15 175.3(14)
C16 O5 C21 C22 159.7(17)
O5 C21 C22 O6 -69(2)
C23 O6 C22 C21 176(2)
C22 O6 C23 C24 173(2)
O6 C23 C24 O7 -69(3)
C25 O7 C24 C23 -65(2)
C24 O7 C25 C26 -154.8(18)
C27 O8 C26 C25 -171.8(17)
O7 C25 C26 O8 75(2)
C26 O8 C27 C28 179.0(14)
C29 N4 C28 C27 88.1(17)
N5 N4 C28 C27 -84.0(15)
O8 C27 C28 N4 -60.3(16)
N5 N4 C29 C30 -2.1(14)
C28 N4 C29 C30 -174.9(12)
N4 C29 C30 N6 1.3(14)
N4 C29 C30 C31 175.2(12)
N5 N6 C30 C29 0.0(13)
N5 N6 C30 C31 -174.5(11)
C29 C30 C31 C32 -77.3(17)
N6 C30 C31 C32 95.8(14)
C37 N7 C32 C31 -87.4(14)
C33 N7 C32 C31 88.1(14)
C30 C31 C32 N7 -66.0(14)
C37 N7 C33 C34 -0.8(17)
C32 N7 C33 C34 -176.5(11)
N7 C33 C34 C35 1.1(18)
C33 C34 C35 C36 -1.3(16)
C33 C34 C35 C38 179.9(11)
C34 C35 C36 C37 1.2(16)
C38 C35 C36 C37 -179.9(11)
C33 N7 C37 C36 0.8(18)
C32 N7 C37 C36 176.3(11)
C35 C36 C37 N7 -1.0(19)
C36 C35 C38 C42 -3.4(18)
C34 C35 C38 C42 175.4(11)
C36 C35 C38 C39 178.8(11)
C34 C35 C38 C39 -2.4(17)
C42 C38 C39 C40 0.5(16)
C35 C38 C39 C40 178.5(11)
C41 N8 C40 C39 -0.7(18)
C43 N8 C40 C39 177.5(11)
C38 C39 C40 N8 0.2(19)
C40 N8 C41 C42 0.4(17)
C43 N8 C41 C42 -177.8(11)
N8 C41 C42 C38 0.3(18)
C39 C38 C42 C41 -0.8(17)
C35 C38 C42 C41 -178.7(11)
C40 N8 C43 C44 -88.0(13)
C41 N8 C43 C44 90.2(13)
C2 C1 C44 C43 -73.0(17)
N1 C1 C44 C43 100.0(14)
N8 C43 C44 C1 -67.0(14)
C49 N9 C45 C46 2.4(17)
C80 N9 C45 C46 -170.0(10)
N9 C45 C46 C47 -3.2(19)
C45 C46 C47 C48 0(2)
C45 C46 C47 C50 177.4(12)
C46 C47 C48 C49 3.3(18)
C50 C47 C48 C49 -174.0(12)
C47 C48 C49 N9 -4.1(18)
C45 N9 C49 C48 1.2(18)
C80 N9 C49 C48 173.4(11)
C46 C47 C50 C54 -179.7(13)
C48 C47 C50 C54 -2.5(19)
C46 C47 C50 C51 2.0(19)
C48 C47 C50 C51 179.1(12)
C54 C50 C51 C52 4.1(18)
C47 C50 C51 C52 -177.4(12)
C53 N10 C52 C51 -2(2)
C55 N10 C52 C51 170.7(12)
C50 C51 C52 N10 -1(2)
C52 N10 C53 C54 1.0(18)
C55 N10 C53 C54 -171.3(12)
N10 C53 C54 C50 2(2)
C51 C50 C54 C53 -5(2)
C47 C50 C54 C53 176.8(12)
C52 N10 C55 C56 -85.6(15)
C53 N10 C55 C56 86.6(15)
N10 C55 C56 C61 84.5(15)
N10 C55 C56 C57 -91.8(15)
C61 C56 C57 C58 -3.8(19)
C55 C56 C57 C58 172.6(11)
C56 C57 C58 C59 2(2)
C57 C58 C59 C60 2(2)
C57 C58 C59 C62 -169.8(12)
C58 C59 C60 C61 -3.0(19)
C62 C59 C60 C61 168.8(12)
C57 C56 C61 C60 3(2)
C55 C56 C61 C60 -173.8(11)
C59 C60 C61 C56 1(2)
C67 N11 C62 C59 82.3(14)
C63 N11 C62 C59 -86.9(13)
C58 C59 C62 N11 89.3(15)
C60 C59 C62 N11 -82.1(14)
C67 N11 C63 C64 -1.3(16)
C62 N11 C63 C64 167.8(10)
N11 C63 C64 C65 -0.5(16)
C63 C64 C65 C66 2.8(16)
C63 C64 C65 C68 179.2(11)
C64 C65 C66 C67 -3.5(16)
C68 C65 C66 C67 180.0(11)
C65 C66 C67 N11 1.9(17)
C63 N11 C67 C66 0.6(17)
C62 N11 C67 C66 -168.3(11)
C64 C65 C68 C72 -172.3(11)
C66 C65 C68 C72 4.0(17)
C64 C65 C68 C69 6.2(17)
C66 C65 C68 C69 -177.5(11)
C72 C68 C69 C70 -1.8(16)
C65 C68 C69 C70 179.6(11)
C71 N12 C70 C69 -0.1(17)
C73 N12 C70 C69 -169.3(11)
C68 C69 C70 N12 1.9(17)
C70 N12 C71 C72 -1.9(16)
C73 N12 C71 C72 167.5(11)
N12 C71 C72 C68 2.0(17)
C69 C68 C72 C71 -0.1(17)
C65 C68 C72 C71 178.4(11)
C70 N12 C73 C74 78.6(14)
C71 N12 C73 C74 -90.7(13)
N12 C73 C74 C79 -87.5(14)
N12 C73 C74 C75 87.0(14)
C79 C74 C75 C76 2.7(18)
C73 C74 C75 C76 -172.0(11)
C74 C75 C76 C77 1.1(18)
C75 C76 C77 C78 -3.2(18)
C75 C76 C77 C80 172.0(11)
C76 C77 C78 C79 1.5(18)
C80 C77 C78 C79 -173.6(11)
C77 C78 C79 C74 2.4(18)
C75 C74 C79 C78 -4.4(17)
C73 C74 C79 C78 170.2(11)
C45 N9 C80 C77 89.2(14)
C49 N9 C80 C77 -83.3(14)
C76 C77 C80 N9 -88.0(14)
C78 C77 C80 N9 87.0(14)
N2' N1' C1' C2' -0.6(14)
N2' N1' C1' C44' -176.3(11)
N2' N3' C2' C1' -0.3(13)
C3' N3' C2' C1' -174.6(12)
N1' C1' C2' N3' 0.6(14)
C44' C1' C2' N3' 175.8(12)
N2' N3' C3' C4' -87.5(14)
C2' N3' C3' C4' 86.3(16)
C5' O1' C4' C3' -178.1(13)
N3' C3' C4' O1' -60.5(15)
C4' O1' C5' C6' -167.9(15)
C7' O2' C6' C5' -162.1(17)
O1' C5' C6' O2' 73(2)
C6' O2' C7' C8' -65(2)
C9' O3' C8' C7' -176.9(16)
O2' C7' C8' O3' -68(3)
C8' O3' C9' C10' 176.4(17)
O3' C9' C10' O4' -71.7(18)
C11' O4' C10' C9' 155.9(15)
C10' O4' C11' C12' 11(3)
C10' O4' C11' C20' -170.5(14)
O4' C11' C12' C13' -176.4(17)
C20' C11' C12' C13' 6(3)
C11' C12' C13' C14' -2(3)
C12' C13' C14' C15' -1(3)
C13' C14' C15' C20' 2(2)
C13' C14' C15' C16' -177.8(15)
C21' O5' C16' C17' 4(2)
C21' O5' C16' C15' -177.1(13)
C20' C15' C16' C17' -1(2)
C14' C15' C16' C17' 178.9(16)
C20' C15' C16' O5' -179.7(13)
C14' C15' C16' O5' 0(2)
O5' C16' C17' C18' -177.7(14)
C15' C16' C17' C18' 3(3)
C16' C17' C18' C19' -2(2)
C17' C18' C19' C20' -1(2)
C14' C15' C20' C11' 1(2)
C16' C15' C20' C11' -179.2(14)
C14' C15' C20' C19' 177.4(15)
C16' C15' C20' C19' -3(2)
O4' C11' C20' C15' 176.7(14)
C12' C11' C20' C15' -5(2)
O4' C11' C20' C19' 0(2)
C12' C11' C20' C19' 178.8(15)
C18' C19' C20' C15' 4(2)
C18' C19' C20' C11' 179.9(14)
C16' O5' C21' C22' 163.9(13)
C23' O6' C22' C21' 178.5(18)
O5' C21' C22' O6' -71.0(19)
C22' O6' C23' C24' 173.9(18)
C25' O7' C24' C23' -65(3)
O6' C23' C24' O7' -67(3)
C24' O7' C25' C26' -117(4)
O7' C25' C26' O8' 22(7)
C27' O8' C26' C25' -133(4)
C26' O8' C27' C28' -168(2)
C29' N4' C28' C27' 84.6(18)
N5' N4' C28' C27' -90.1(14)
O8' C27' C28' N4' -61.8(15)
N5' N4' C29' C30' 1.0(14)
C28' N4' C29' C30' -173.9(12)
N5' N6' C30' C29' -2.1(14)
N5' N6' C30' C31' -178.1(11)
N4' C29' C30' N6' 0.6(14)
N4' C29' C30' C31' 176.5(12)
N6' C30' C31' C32' 100.0(14)
C29' C30' C31' C32' -75.3(16)
C33' N7' C32' C31' -91.0(13)
C37' N7' C32' C31' 86.7(14)
C30' C31' C32' N7' -64.8(14)
C37' N7' C33' C34' -0.8(17)
C32' N7' C33' C34' 177.1(12)
N7' C33' C34' C35' 0.9(19)
C33' C34' C35' C38' 179.4(11)
C33' C34' C35' C36' 0.4(17)
C34' C35' C36' C37' -1.7(17)
C38' C35' C36' C37' 179.3(12)
C35' C36' C37' N7' 1.8(19)
C33' N7' C37' C36' -0.5(18)
C32' N7' C37' C36' -178.4(12)
C34' C35' C38' C39' -3.1(18)
C36' C35' C38' C39' 175.8(11)
C34' C35' C38' C42' 179.0(11)
C36' C35' C38' C42' -2.2(17)
C35' C38' C39' C40' -178.3(12)
C42' C38' C39' C40' -0.2(17)
C38' C39' C40' N8' -2(2)
C41' N8' C40' C39' 2.0(18)
C43' N8' C40' C39' -175.8(12)
C40' N8' C41' C42' -0.5(16)
C43' N8' C41' C42' 177.3(11)
N8' C41' C42' C38' -1.3(18)
C35' C38' C42' C41' 179.8(11)
C39' C38' C42' C41' 1.6(16)
C41' N8' C43' C44' -88.3(13)
C40' N8' C43' C44' 89.4(14)
N1' C1' C44' C43' 96.9(15)
C2' C1' C44' C43' -77.8(17)
N8' C43' C44' C1' -63.8(15)
C49' N9' C45' C46' -1.3(16)
C80' N9' C45' C46' 169.1(10)
N9' C45' C46' C47' -1.1(17)
C45' C46' C47' C50' -178.3(11)
C45' C46' C47' C48' 3.0(16)
C50' C47' C48' C49' 178.6(12)
C46' C47' C48' C49' -2.7(16)
C45' N9' C49' C48' 1.6(17)
C80' N9' C49' C48' -168.9(10)
C47' C48' C49' N9' 0.5(18)
C46' C47' C50' C54' -172.5(11)
C48' C47' C50' C54' 6.1(18)
C46' C47' C50' C51' 4.6(18)
C48' C47' C50' C51' -176.8(11)
C54' C50' C51' C52' -2.5(16)
C47' C50' C51' C52' -179.8(12)
C53' N10' C52' C51' -0.6(18)
C55' N10' C52' C51' -168.4(11)
C50' C51' C52' N10' 2.5(18)
C52' N10' C53' C54' -1.0(16)
C55' N10' C53' C54' 166.8(11)
N10' C53' C54' C50' 0.8(17)
C51' C50' C54' C53' 1.0(17)
C47' C50' C54' C53' 178.3(11)
C53' N10' C55' C56' -85.9(13)
C52' N10' C55' C56' 81.7(14)
N10' C55' C56' C61' 89.3(14)
N10' C55' C56' C57' -85.4(13)
C61' C56' C57' C58' -3.9(18)
C55' C56' C57' C58' 170.9(10)
C56' C57' C58' C59' -0.9(19)
C57' C58' C59' C60' 4(2)
C57' C58' C59' C62' -170.6(11)
C58' C59' C60' C61' -2(2)
C62' C59' C60' C61' 172.3(12)
C57' C56' C61' C60' 5.8(19)
C55' C56' C61' C60' -168.8(11)
C59' C60' C61' C56' -3(2)
C67' N11' C62' C59' 89.9(16)
C63' N11' C62' C59' -83.5(16)
C60' C59' C62' N11' -84.7(17)
C58' C59' C62' N11' 89.5(16)
C67' N11' C63' C64' 2(2)
C62' N11' C63' C64' 175.5(11)
N11' C63' C64' C65' -3.9(19)
C63' C64' C65' C66' 2.3(18)
C63' C64' C65' C68' -176.8(12)
C64' C65' C66' C67' 1(2)
C68' C65' C66' C67' -179.8(12)
C63' N11' C67' C66' 1(2)
C62' N11' C67' C66' -171.6(12)
C65' C66' C67' N11' -3(2)
C64' C65' C68' C72' 175.0(13)
C66' C65' C68' C72' -4.0(19)
C64' C65' C68' C69' -3.1(18)
C66' C65' C68' C69' 177.9(12)
C72' C68' C69' C70' -2.2(18)
C65' C68' C69' C70' 176.1(11)
C71' N12' C70' C69' 4.7(19)
C73' N12' C70' C69' -166.5(12)
C68' C69' C70' N12' -3.0(19)
C70' N12' C71' C72' -1(2)
C73' N12' C71' C72' 170.7(12)
N12' C71' C72' C68' -5(2)
C69' C68' C72' C71' 6(2)
C65' C68' C72' C71' -172.2(14)
C71' N12' C73' C74' -87.5(16)
C70' N12' C73' C74' 83.7(15)
N12' C73' C74' C79' -86.1(17)
N12' C73' C74' C75' 89.2(15)
C79' C74' C75' C76' 4(2)
C73' C74' C75' C76' -171.9(12)
C74' C75' C76' C77' 0(2)
C75' C76' C77' C78' -2.2(19)
C75' C76' C77' C80' 171.3(11)
C76' C77' C78' C79' 1.8(18)
C80' C77' C78' C79' -171.8(11)
C75' C74' C79' C78' -4(2)
C73' C74' C79' C78' 171.2(12)
C77' C78' C79' C74' 1.5(19)
C49' N9' C80' C77' 77.9(14)
C45' N9' C80' C77' -92.5(13)
C76' C77' C80' N9' -85.0(14)
C78' C77' C80' N9' 88.2(14)
C24S O9 C21S C22S -145(2)
C24S O9 C21S C23S 108(4)
C21S O9 C24S C26S 86(3)
C21S O9 C24S C25S -146(2)
