#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:33:03 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/32/7243202.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_7243202
loop_
_publ_author_name
'Echeverri, Marcelo'
'Ruiz, Constanza'
'Gómez-Lor, Berta'
_publ_section_title
;
 A high contrast mechanochromic luminescent diacetylene-linked
 bis-benzothiadiazole derivative
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5925
_journal_page_last               5930
_journal_paper_doi               10.1039/D1CE00462J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C42 H50 N4 S2'
_chemical_formula_weight         674.98
_chemical_name_common            M1015F18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-03-31 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                68.5122(14)
_cell_angle_beta                 88.3620(15)
_cell_angle_gamma                84.7067(16)
_cell_formula_units_Z            10
_cell_length_a                   7.7495(2)
_cell_length_b                   33.5689(8)
_cell_length_c                   39.6305(9)
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.2738
_cell_measurement_theta_min      2.4706
_cell_volume                     9551.9(4)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_av_unetI/netI     0.1812
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            134454
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3620
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2171
_refine_ls_number_reflns         34850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2474
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.2341
_reflns_number_gt                11926
_reflns_number_total             34850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00462j2.cif
_cod_data_source_block           02169BertaGomez
_cod_depositor_comments          'Adding full bibliography for 7243202.cif.'
_cod_database_code               7243202
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2787(7) 0.46805(17) 0.47937(13) 0.0316(14) Uani d . . . 1 . .
C C2 0.1527(7) 0.44785(17) 0.50298(13) 0.0363(14) Uani d . . . 1 . .
H H2 0.0431 0.4624 0.501 0.044 Uiso calc U . R 1 . .
C C3 0.1793(7) 0.40663(17) 0.52991(13) 0.0364(14) Uani d . . . 1 . .
H H3 0.0871 0.3957 0.545 0.044 Uiso calc U . R 1 . .
C C4 0.3346(7) 0.38159(17) 0.53517(13) 0.0322(14) Uani d . . . 1 . .
C C5 0.4692(7) 0.40121(17) 0.51078(13) 0.0312(13) Uani d . . . 1 . .
C C6 0.4428(7) 0.44330(17) 0.48369(13) 0.0317(14) Uani d . . . 1 . .
C C7 0.3588(7) 0.33863(17) 0.56387(13) 0.0339(14) Uani d . . . 1 . .
C C8 0.2715(7) 0.33098(18) 0.59667(14) 0.0466(16) Uani d . . . 1 . .
H H8 0.2021 0.3532 0.6003 0.056 Uiso calc U . R 1 . .
C C9 0.2873(8) 0.29068(19) 0.62381(15) 0.0538(17) Uani d . . . 1 . .
H H9 0.2271 0.2861 0.6454 0.065 Uiso calc U . R 1 . .
C C10 0.3907(8) 0.25697(19) 0.61959(15) 0.0445(16) Uani d . . . 1 . .
C C11 0.4749(8) 0.26529(19) 0.58737(16) 0.0525(17) Uani d . . . 1 . .
H H11 0.5448 0.2431 0.5839 0.063 Uiso calc U . R 1 . .
C C12 0.4613(7) 0.30490(18) 0.55979(14) 0.0439(16) Uani d . . . 1 . .
H H12 0.5215 0.309 0.5383 0.053 Uiso calc U . R 1 . .
C C13 0.4140(9) 0.21298(19) 0.64901(15) 0.066(2) Uani d . . . 1 . .
H H13A 0.3464 0.1941 0.6423 0.08 Uiso calc U . R 1 . .
H H13B 0.5348 0.2023 0.6492 0.08 Uiso calc U . R 1 . .
C C14 0.3668(9) 0.20858(19) 0.68679(15) 0.067(2) Uani d . . . 1 . .
H H14A 0.2444 0.2175 0.6874 0.08 Uiso calc U . R 1 . .
H H14B 0.4309 0.2279 0.6937 0.08 Uiso calc U . R 1 . .
C C15 0.4025(10) 0.1636(2) 0.71421(16) 0.079(2) Uani d . . . 1 . .
H H15A 0.3425 0.1443 0.7064 0.095 Uiso calc U . R 1 . .
H H15B 0.5257 0.1553 0.714 0.095 Uiso calc U . R 1 . .
C C16 0.3515(10) 0.1572(2) 0.75194(17) 0.081(2) Uani d . . . 1 . .
H H16A 0.2283 0.1656 0.752 0.098 Uiso calc U . R 1 . .
H H16B 0.4112 0.1767 0.7595 0.098 Uiso calc U . R 1 . .
C C17 0.3856(10) 0.1127(2) 0.78007(17) 0.083(2) Uani d . . . 1 . .
H H17A 0.3335 0.0927 0.7718 0.099 Uiso calc U . R 1 . .
H H17B 0.5097 0.1051 0.7816 0.099 Uiso calc U . R 1 . .
C C18 0.3212(11) 0.1068(2) 0.81664(18) 0.095(3) Uani d . . . 1 . .
H H18A 0.197 0.1144 0.8148 0.115 Uiso calc U . R 1 . .
H H18B 0.3721 0.1274 0.8245 0.115 Uiso calc U . R 1 . .
C C19 0.3524(10) 0.0639(2) 0.84560(18) 0.087(2) Uani d . . . 1 . .
H H19A 0.4763 0.0559 0.8473 0.105 Uiso calc U . R 1 . .
H H19B 0.299 0.0434 0.8382 0.105 Uiso calc U . R 1 . .
C C20 0.2881(12) 0.0596(3) 0.8825(2) 0.124(3) Uani d . . . 1 . .
H H20A 0.3401 0.0806 0.8895 0.149 Uiso calc U . R 1 . .
H H20B 0.164 0.0673 0.8807 0.149 Uiso calc U . R 1 . .
C C21 0.3191(12) 0.0179(3) 0.9116(2) 0.148(4) Uani d . . . 1 . .
H H21A 0.2722 -0.0037 0.9049 0.222 Uiso calc U . R 1 . .
H H21B 0.264 0.0188 0.9333 0.222 Uiso calc U . R 1 . .
H H21C 0.4415 0.011 0.9158 0.222 Uiso calc U . R 1 . .
C C22 0.2477(7) 0.51139(17) 0.45143(12) 0.0281(13) Uani d . . . 1 . .
C C23 0.3688(7) 0.54087(17) 0.44232(12) 0.0358(15) Uani d . . . 1 . .
H H23 0.4739 0.5334 0.4548 0.043 Uiso calc U . R 1 . .
C C24 0.3414(7) 0.58194(16) 0.41488(13) 0.0351(14) Uani d . . . 1 . .
H H24 0.4303 0.6 0.4102 0.042 Uiso calc U . R 1 . .
C C25 0.1929(7) 0.59687(16) 0.39482(12) 0.0304(14) Uani d . . . 1 . .
C C26 0.0619(7) 0.56701(16) 0.40355(12) 0.0287(13) Uani d . . . 1 . .
C C27 0.0883(7) 0.52542(16) 0.43145(12) 0.0277(13) Uani d . . . 1 . .
C C28 0.1688(7) 0.63976(17) 0.36570(13) 0.0340(14) Uani d . . . 1 . .
C C29 0.2415(8) 0.67454(18) 0.36899(15) 0.0543(18) Uani d . . . 1 . .
H H29 0.3002 0.671 0.3902 0.065 Uiso calc U . R 1 . .
C C30 0.2276(8) 0.71412(18) 0.34128(16) 0.062(2) Uani d . . . 1 . .
H H30 0.2762 0.7368 0.3444 0.074 Uiso calc U . R 1 . .
C C31 0.1440(8) 0.72137(18) 0.30893(14) 0.0482(17) Uani d . . . 1 . .
C C32 0.0702(8) 0.68672(18) 0.30643(14) 0.0509(17) Uani d . . . 1 . .
H H32 0.0109 0.6905 0.2853 0.061 Uiso calc U . R 1 . .
C C33 0.0799(7) 0.64699(18) 0.33364(13) 0.0454(16) Uani d . . . 1 . .
H H33 0.0268 0.6247 0.3307 0.055 Uiso calc U . R 1 . .
C C34 0.1287(9) 0.76465(18) 0.27887(15) 0.064(2) Uani d . . . 1 . .
H H34A 0.0069 0.7749 0.2753 0.077 Uiso calc U . R 1 . .
H H34B 0.1857 0.7844 0.2866 0.077 Uiso calc U . R 1 . .
C C35 0.2027(8) 0.76634(19) 0.24317(15) 0.066(2) Uani d . . . 1 . .
H H35A 0.1483 0.7462 0.2354 0.08 Uiso calc U . R 1 . .
H H35B 0.3257 0.7574 0.2462 0.08 Uiso calc U . R 1 . .
C C36 0.1767(9) 0.8112(2) 0.21384(16) 0.076(2) Uani d . . . 1 . .
H H36A 0.0536 0.8201 0.212 0.091 Uiso calc U . R 1 . .
H H36B 0.2325 0.8308 0.222 0.091 Uiso calc U . R 1 . .
C C37 0.2408(9) 0.8166(2) 0.17722(16) 0.075(2) Uani d . . . 1 . .
H H37A 0.1848 0.7973 0.1687 0.09 Uiso calc U . R 1 . .
H H37B 0.3642 0.8079 0.1788 0.09 Uiso calc U . R 1 . .
C C38 0.2118(9) 0.8614(2) 0.14951(16) 0.075(2) Uani d . . . 1 . .
H H38A 0.0888 0.8703 0.1485 0.09 Uiso calc U . R 1 . .
H H38B 0.2703 0.8805 0.1578 0.09 Uiso calc U . R 1 . .
C C39 0.2715(10) 0.8673(2) 0.11215(18) 0.093(3) Uani d . . . 1 . .
H H39A 0.2163 0.8474 0.1043 0.111 Uiso calc U . R 1 . .
H H39B 0.3953 0.8593 0.1131 0.111 Uiso calc U . R 1 . .
C C40 0.2384(10) 0.9113(2) 0.08389(18) 0.091(3) Uani d . . . 1 . .
H H40A 0.2952 0.9313 0.0914 0.109 Uiso calc U . R 1 . .
H H40B 0.1149 0.9196 0.0829 0.109 Uiso calc U . R 1 . .
C C41 0.2984(12) 0.9162(3) 0.0463(2) 0.127(3) Uani d . . . 1 . .
H H41A 0.4223 0.9085 0.0473 0.153 Uiso calc U . R 1 . .
H H41B 0.2436 0.8958 0.0391 0.153 Uiso calc U . R 1 . .
C C42 0.2634(14) 0.9595(3) 0.0179(2) 0.173(5) Uani d . . . 1 . .
H H42A 0.1407 0.9672 0.0157 0.26 Uiso calc U . R 1 . .
H H42B 0.3079 0.9591 -0.0049 0.26 Uiso calc U . R 1 . .
H H42C 0.3189 0.9801 0.0243 0.26 Uiso calc U . R 1 . .
C C43 0.9624(7) 0.51102(16) 0.33439(12) 0.0285(13) Uani d . . . 1 . .
C C44 0.8437(7) 0.48111(17) 0.34374(13) 0.0343(14) Uani d . . . 1 . .
H H44 0.738 0.4886 0.3315 0.041 Uiso calc U . R 1 . .
C C45 0.8702(7) 0.43993(17) 0.37054(13) 0.0377(15) Uani d . . . 1 . .
H H45 0.7822 0.4216 0.3749 0.045 Uiso calc U . R 1 . .
C C46 1.0208(7) 0.42527(17) 0.39080(13) 0.0306(13) Uani d . . . 1 . .
C C47 1.1504(7) 0.45501(16) 0.38191(12) 0.0313(13) Uani d . . . 1 . .
C C48 1.1222(7) 0.49667(16) 0.35427(12) 0.0267(13) Uani d . . . 1 . .
C C49 1.0433(7) 0.38248(17) 0.41933(13) 0.0353(14) Uani d . . . 1 . .
C C50 0.9737(8) 0.34756(19) 0.41567(15) 0.0532(18) Uani d . . . 1 . .
H H50 0.915 0.3513 0.3944 0.064 Uiso calc U . R 1 . .
C C51 0.9899(8) 0.30754(19) 0.44282(15) 0.0598(19) Uani d . . . 1 . .
H H51 0.9434 0.2849 0.4392 0.072 Uiso calc U . R 1 . .
C C52 1.0725(8) 0.29989(19) 0.47524(15) 0.0487(16) Uani d . . . 1 . .
C C53 1.1437(8) 0.33477(19) 0.47861(14) 0.0520(17) Uani d . . . 1 . .
H H53 1.2027 0.3309 0.4998 0.062 Uiso calc U . R 1 . .
C C54 1.1299(7) 0.37452(17) 0.45175(13) 0.0431(16) Uani d . . . 1 . .
H H54 1.1797 0.3969 0.4552 0.052 Uiso calc U . R 1 . .
C C55 1.0906(9) 0.25656(19) 0.50509(15) 0.068(2) Uani d . . . 1 . .
H H55A 1.0411 0.2364 0.4966 0.081 Uiso calc U . R 1 . .
H H55B 1.2133 0.2476 0.5092 0.081 Uiso calc U . R 1 . .
C C56 1.0100(9) 0.25278(19) 0.54067(16) 0.068(2) Uani d . . . 1 . .
H H56A 0.8862 0.2604 0.5372 0.082 Uiso calc U . R 1 . .
H H56B 1.0571 0.273 0.5494 0.082 Uiso calc U . R 1 . .
C C57 1.0407(9) 0.2081(2) 0.56897(16) 0.074(2) Uani d . . . 1 . .
H H57A 0.9959 0.1882 0.5595 0.088 Uiso calc U . R 1 . .
H H57B 1.1649 0.201 0.5719 0.088 Uiso calc U . R 1 . .
C C58 0.9660(9) 0.2000(2) 0.60520(18) 0.082(2) Uani d . . . 1 . .
H H58A 0.8415 0.2067 0.6026 0.098 Uiso calc U . R 1 . .
H H58B 1.0106 0.2197 0.615 0.098 Uiso calc U . R 1 . .
C C59 1.0017(9) 0.1548(2) 0.63233(16) 0.071(2) Uani d . . . 1 . .
H H59A 0.9529 0.1353 0.623 0.085 Uiso calc U . R 1 . .
H H59B 1.1261 0.1477 0.6342 0.085 Uiso calc U . R 1 . .
C C60 0.9317(10) 0.1471(2) 0.66956(19) 0.098(3) Uani d . . . 1 . .
H H60A 0.8071 0.1539 0.6676 0.117 Uiso calc U . R 1 . .
H H60B 0.9789 0.1671 0.6786 0.117 Uiso calc U . R 1 . .
C C61 0.9679(10) 0.1026(2) 0.69725(18) 0.089(3) Uani d . . . 1 . .
H H61A 0.9178 0.0826 0.6886 0.107 Uiso calc U . R 1 . .
H H61B 1.0923 0.0955 0.6988 0.107 Uiso calc U . R 1 . .
C C62 0.9022(13) 0.0957(3) 0.7342(2) 0.137(4) Uani d . . . 1 . .
H H62A 0.9511 0.116 0.7426 0.164 Uiso calc U . R 1 . .
H H62B 0.7776 0.1026 0.7326 0.164 Uiso calc U . R 1 . .
C C63 0.9375(14) 0.0525(3) 0.7619(2) 0.176(5) Uani d . . . 1 . .
H H63A 0.873 0.0326 0.7564 0.264 Uiso calc U . R 1 . .
H H63B 0.9035 0.053 0.7853 0.264 Uiso calc U . R 1 . .
H H63C 1.0591 0.0437 0.7623 0.264 Uiso calc U . R 1 . .
C C64 0.9320(7) 0.55386(16) 0.30642(13) 0.0295(14) Uani d . . . 1 . .
C C65 1.0586(7) 0.57350(17) 0.28323(13) 0.0365(14) Uani d . . . 1 . .
H H65 1.1686 0.5591 0.2858 0.044 Uiso calc U . R 1 . .
C C66 1.0314(7) 0.61451(17) 0.25561(12) 0.0368(14) Uani d . . . 1 . .
H H66 1.1241 0.6252 0.2406 0.044 Uiso calc U . R 1 . .
C C67 0.8783(7) 0.63939(17) 0.24954(13) 0.0327(14) Uani d . . . 1 . .
C C68 0.7415(8) 0.62076(18) 0.27404(14) 0.0364(15) Uani d . . . 1 . .
C C69 0.7681(7) 0.57903(17) 0.30152(13) 0.0325(14) Uani d . . . 1 . .
C C70 0.8524(7) 0.68209(17) 0.22005(14) 0.0347(14) Uani d . . . 1 . .
C C71 0.9381(8) 0.68889(18) 0.18751(14) 0.0487(16) Uani d . . . 1 . .
H H71 1.0084 0.6664 0.1846 0.058 Uiso calc U . R 1 . .
C C72 0.9219(8) 0.72827(18) 0.15918(15) 0.0559(18) Uani d . . . 1 . .
H H72 0.9816 0.7317 0.1377 0.067 Uiso calc U . R 1 . .
C C73 0.8187(8) 0.76269(18) 0.16212(15) 0.0456(16) Uani d . . . 1 . .
C C74 0.7360(8) 0.75553(18) 0.19463(16) 0.0510(17) Uani d . . . 1 . .
H H74 0.6671 0.7782 0.1976 0.061 Uiso calc U . R 1 . .
C C75 0.7499(7) 0.71656(18) 0.22296(14) 0.0442(15) Uani d . . . 1 . .
H H75 0.6896 0.7134 0.2443 0.053 Uiso calc U . R 1 . .
C C76 0.7961(9) 0.80588(18) 0.13212(16) 0.066(2) Uani d . . . 1 . .
H H76A 0.6767 0.8174 0.1322 0.08 Uiso calc U . R 1 . .
H H76B 0.8683 0.8249 0.1376 0.08 Uiso calc U . R 1 . .
C C77 0.8376(9) 0.80750(19) 0.09475(15) 0.068(2) Uani d . . . 1 . .
H H77A 0.769 0.7878 0.0893 0.081 Uiso calc U . R 1 . .
H H77B 0.9588 0.7976 0.0939 0.081 Uiso calc U . R 1 . .
C C78 0.8039(9) 0.8517(2) 0.06593(16) 0.074(2) Uani d . . . 1 . .
H H78A 0.6822 0.8611 0.0668 0.089 Uiso calc U . R 1 . .
H H78B 0.87 0.8713 0.0721 0.089 Uiso calc U . R 1 . .
C C79 0.8459(10) 0.8559(2) 0.02835(17) 0.090(3) Uani d . . . 1 . .
H H79A 0.7796 0.8364 0.0222 0.108 Uiso calc U . R 1 . .
H H79B 0.9675 0.8464 0.0276 0.108 Uiso calc U . R 1 . .
C C80 0.8138(10) 0.8997(2) -0.00055(18) 0.092(3) Uani d . . . 1 . .
H H80A 0.6906 0.9083 -0.0014 0.111 Uiso calc U . R 1 . .
H H80B 0.8727 0.9198 0.0064 0.111 Uiso calc U . R 1 . .
C C81 0.8705(11) 0.9033(2) -0.03765(19) 0.103(3) Uani d . . . 1 . .
H H81A 0.9935 0.8944 -0.0366 0.124 Uiso calc U . R 1 . .
H H81B 0.8118 0.8829 -0.0443 0.124 Uiso calc U . R 1 . .
C C82 0.8416(11) 0.9458(2) -0.06730(19) 0.098(3) Uani d . . . 1 . .
H H82A 0.7187 0.9549 -0.0685 0.118 Uiso calc U . R 1 . .
H H82B 0.9011 0.9664 -0.061 0.118 Uiso calc U . R 1 . .
C C83 0.8985(12) 0.9481(3) -0.1035(2) 0.126(3) Uani d . . . 1 . .
H H83A 1.0215 0.939 -0.102 0.151 Uiso calc U . R 1 . .
H H83B 0.8401 0.9271 -0.1094 0.151 Uiso calc U . R 1 . .
C C84 0.8714(12) 0.9893(3) -0.1338(2) 0.149(4) Uani d . . . 1 . .
H H84A 0.753 1.0007 -0.1341 0.224 Uiso calc U . R 1 . .
H H84B 0.8967 0.9851 -0.1562 0.224 Uiso calc U . R 1 . .
H H84C 0.9467 1.0091 -0.1311 0.224 Uiso calc U . R 1 . .
C C85 0.5484(7) 0.40286(16) 0.32151(13) 0.0314(14) Uani d . . . 1 . .
C C86 0.3929(7) 0.42721(16) 0.31636(12) 0.0342(15) Uani d . . . 1 . .
H H86 0.3014 0.4157 0.3314 0.041 Uiso calc U . R 1 . .
C C87 0.3634(7) 0.46854(16) 0.28965(13) 0.0336(14) Uani d . . . 1 . .
H H87 0.2536 0.4829 0.2878 0.04 Uiso calc U . R 1 . .
C C88 0.4897(7) 0.48869(16) 0.26606(13) 0.0273(13) Uani d . . . 1 . .
C C89 0.6539(7) 0.46489(16) 0.27053(12) 0.0294(13) Uani d . . . 1 . .
C C90 0.6829(8) 0.42263(18) 0.29723(14) 0.0352(15) Uani d . . . 1 . .
C C91 0.5737(7) 0.35984(17) 0.34968(14) 0.0319(14) Uani d . . . 1 . .
C C92 0.6768(7) 0.32640(17) 0.34462(14) 0.0405(15) Uani d . . . 1 . .
H H92 0.7344 0.3313 0.3227 0.049 Uiso calc U . R 1 . .
C C93 0.6953(8) 0.28641(19) 0.37117(15) 0.0478(16) Uani d . . . 1 . .
H H93 0.7656 0.2648 0.3669 0.057 Uiso calc U . R 1 . .
C C94 0.6122(8) 0.27726(18) 0.40415(15) 0.0439(16) Uani d . . . 1 . .
C C95 0.5094(8) 0.30987(18) 0.40925(15) 0.0500(17) Uani d . . . 1 . .
H H95 0.4513 0.3046 0.4311 0.06 Uiso calc U . R 1 . .
C C96 0.4893(7) 0.35053(17) 0.38276(14) 0.0461(16) Uani d . . . 1 . .
H H96 0.4182 0.372 0.3871 0.055 Uiso calc U . R 1 . .
C C97 0.6405(9) 0.23241(18) 0.43284(15) 0.0618(19) Uani d . . . 1 . .
H H97A 0.5768 0.2134 0.4254 0.074 Uiso calc U . R 1 . .
H H97B 0.7625 0.2228 0.4329 0.074 Uiso calc U . R 1 . .
C C98 0.5904(8) 0.22671(18) 0.47069(15) 0.0620(19) Uani d . . . 1 . .
H H98A 0.4667 0.2342 0.4712 0.074 Uiso calc U . R 1 . .
H H98B 0.6486 0.2467 0.4779 0.074 Uiso calc U . R 1 . .
C C99 0.6324(9) 0.18189(19) 0.49824(15) 0.068(2) Uani d . . . 1 . .
H H99A 0.5825 0.1617 0.4899 0.082 Uiso calc U . R 1 . .
H H99B 0.7572 0.1754 0.4991 0.082 Uiso calc U . R 1 . .
C C100 0.5702(9) 0.1747(2) 0.53571(16) 0.080(2) Uani d . . . 1 . .
H H10A 0.4455 0.1812 0.5348 0.096 Uiso calc U . R 1 . .
H H10B 0.62 0.195 0.544 0.096 Uiso calc U . R 1 . .
C C101 0.6121(9) 0.1300(2) 0.56337(16) 0.076(2) Uani d . . . 1 . .
H H10C 0.5716 0.1094 0.5542 0.092 Uiso calc U . R 1 . .
H H10D 0.737 0.1244 0.5662 0.092 Uiso calc U . R 1 . .
C C102 0.5336(10) 0.1230(2) 0.59977(17) 0.090(2) Uani d . . . 1 . .
H H10E 0.4089 0.129 0.5968 0.108 Uiso calc U . R 1 . .
H H10F 0.5749 0.1436 0.6089 0.108 Uiso calc U . R 1 . .
C C103 0.5721(11) 0.0787(2) 0.62766(19) 0.099(3) Uani d . . . 1 . .
H H10G 0.5316 0.0579 0.6186 0.118 Uiso calc U . R 1 . .
H H10H 0.6966 0.0727 0.631 0.118 Uiso calc U . R 1 . .
C C104 0.4903(13) 0.0727(3) 0.6635(2) 0.135(4) Uani d . . . 1 . .
H H10I 0.5289 0.0941 0.6719 0.162 Uiso calc U . R 1 . .
H H10J 0.3659 0.0785 0.6599 0.162 Uiso calc U . R 1 . .
C C105 0.5247(14) 0.0305(3) 0.6923(2) 0.170(5) Uani d . . . 1 . .
H H10K 0.4965 0.0085 0.6837 0.255 Uiso calc U . R 1 . .
H H10L 0.455 0.0292 0.713 0.255 Uiso calc U . R 1 . .
H H10M 0.645 0.026 0.699 0.255 Uiso calc U . R 1 . .
C C106 0.4553(7) 0.53201(16) 0.23814(12) 0.0273(13) Uani d . . . 1 . .
C C107 0.5759(7) 0.56168(17) 0.22822(13) 0.0323(14) Uani d . . . 1 . .
H H107 0.6813 0.5546 0.2405 0.039 Uiso calc U . R 1 . .
C C108 0.5478(7) 0.60236(16) 0.20027(12) 0.0334(14) Uani d . . . 1 . .
H H108 0.6361 0.6206 0.1953 0.04 Uiso calc U . R 1 . .
C C109 0.3982(7) 0.61683(17) 0.17977(13) 0.0294(13) Uani d . . . 1 . .
C C110 0.2684(7) 0.58709(16) 0.18940(12) 0.0287(13) Uani d . . . 1 . .
C C111 0.2948(7) 0.54559(16) 0.21827(12) 0.0269(13) Uani d . . . 1 . .
C C112 0.3758(7) 0.65919(16) 0.14969(12) 0.0316(13) Uani d . . . 1 . .
C C113 0.4486(8) 0.69442(17) 0.15169(15) 0.0487(17) Uani d . . . 1 . .
H H113 0.506 0.692 0.1727 0.058 Uiso calc U . R 1 . .
C C114 0.4367(8) 0.73309(18) 0.12270(15) 0.0588(19) Uani d . . . 1 . .
H H114 0.4867 0.7563 0.1247 0.071 Uiso calc U . R 1 . .
C C115 0.3533(8) 0.73862(19) 0.09084(15) 0.0469(16) Uani d . . . 1 . .
C C116 0.2769(7) 0.70404(18) 0.08932(13) 0.0460(16) Uani d . . . 1 . .
H H116 0.2168 0.707 0.0684 0.055 Uiso calc U . R 1 . .
C C117 0.2863(7) 0.66501(17) 0.11779(13) 0.0386(15) Uani d . . . 1 . .
H H117 0.2326 0.6423 0.1158 0.046 Uiso calc U . R 1 . .
C C118 0.3374(9) 0.78076(18) 0.05918(15) 0.069(2) Uani d . . . 1 . .
H H11A 0.2162 0.7916 0.0564 0.083 Uiso calc U . R 1 . .
H H11B 0.3999 0.801 0.0652 0.083 Uiso calc U . R 1 . .
C C119 0.4011(9) 0.7803(2) 0.02351(16) 0.067(2) Uani d . . . 1 . .
H H11C 0.3404 0.7599 0.0173 0.08 Uiso calc U . R 1 . .
H H11D 0.5234 0.7706 0.0256 0.08 Uiso calc U . R 1 . .
C C120 0.3758(9) 0.8240(2) -0.00685(16) 0.074(2) Uani d . . . 1 . .
H H12A 0.2534 0.8337 -0.0082 0.089 Uiso calc U . R 1 . .
H H12B 0.4369 0.844 -0.0002 0.089 Uiso calc U . R 1 . .
C C121 0.4330(10) 0.8268(2) -0.04369(17) 0.083(2) Uani d . . . 1 . .
H H12C 0.3723 0.807 -0.0507 0.1 Uiso calc U . R 1 . .
H H12D 0.5558 0.8177 -0.0428 0.1 Uiso calc U . R 1 . .
C C122 0.4022(9) 0.8713(2) -0.07247(16) 0.082(2) Uani d . . . 1 . .
H H12E 0.2791 0.8801 -0.0734 0.099 Uiso calc U . R 1 . .
H H12F 0.461 0.891 -0.065 0.099 Uiso calc U . R 1 . .
C C123 0.4602(10) 0.8759(2) -0.10989(18) 0.093(3) Uani d . . . 1 . .
H H12G 0.5838 0.8678 -0.1091 0.111 Uiso calc U . R 1 . .
H H12H 0.4034 0.8557 -0.1171 0.111 Uiso calc U . R 1 . .
C C124 0.4269(11) 0.9192(2) -0.13839(19) 0.099(3) Uani d . . . 1 . .
H H12I 0.4824 0.9395 -0.131 0.119 Uiso calc U . R 1 . .
H H12J 0.3031 0.9272 -0.1394 0.119 Uiso calc U . R 1 . .
C C125 0.4859(13) 0.9243(3) -0.1755(2) 0.134(4) Uani d . . . 1 . .
H H12K 0.6093 0.9157 -0.1744 0.161 Uiso calc U . R 1 . .
H H12L 0.4288 0.9044 -0.183 0.161 Uiso calc U . R 1 . .
C C126 0.4566(14) 0.9671(3) -0.2038(2) 0.169(5) Uani d . . . 1 . .
H H12M 0.3363 0.9771 -0.2043 0.254 Uiso calc U . R 1 . .
H H12N 0.4885 0.9656 -0.2269 0.254 Uiso calc U . R 1 . .
H H12O 0.5257 0.9866 -0.1987 0.254 Uiso calc U . R 1 . .
C C127 0.1651(7) 0.52502(17) 0.12484(13) 0.0311(14) Uani d . . . 1 . .
C C128 0.0422(7) 0.49569(16) 0.13502(12) 0.0325(13) Uani d . . . 1 . .
H H128 -0.0643 0.5033 0.1231 0.039 Uiso calc U . R 1 . .
C C129 0.0695(7) 0.45492(16) 0.16248(13) 0.0372(15) Uani d . . . 1 . .
H H129 -0.0185 0.4366 0.1674 0.045 Uiso calc U . R 1 . .
C C130 0.2201(7) 0.44085(16) 0.18242(13) 0.0307(13) Uani d . . . 1 . .
C C131 0.3524(7) 0.47006(17) 0.17287(13) 0.0304(14) Uani d . . . 1 . .
C C132 0.3258(7) 0.51105(16) 0.14455(12) 0.0292(13) Uani d . . . 1 . .
C C133 0.2426(7) 0.39751(17) 0.21116(13) 0.0328(14) Uani d . . . 1 . .
C C134 0.1748(8) 0.36286(17) 0.20712(14) 0.0467(16) Uani d . . . 1 . .
H H134 0.1171 0.3666 0.1858 0.056 Uiso calc U . R 1 . .
C C135 0.1916(8) 0.32287(18) 0.23434(15) 0.0552(18) Uani d . . . 1 . .
H H135 0.1462 0.3 0.2309 0.066 Uiso calc U . R 1 . .
C C136 0.2734(8) 0.31600(18) 0.26637(14) 0.0447(16) Uani d . . . 1 . .
C C137 0.3404(8) 0.35067(19) 0.27044(14) 0.0520(18) Uani d . . . 1 . .
H H137 0.3948 0.347 0.2921 0.062 Uiso calc U . R 1 . .
C C138 0.3287(7) 0.39032(16) 0.24332(13) 0.0360(14) Uani d . . . 1 . .
H H138 0.3793 0.4128 0.2465 0.043 Uiso calc U . R 1 . .
C C139 0.2931(9) 0.27197(19) 0.29582(16) 0.067(2) Uani d . . . 1 . .
H H13C 0.2397 0.2522 0.2874 0.08 Uiso calc U . R 1 . .
H H13D 0.4157 0.2626 0.2992 0.08 Uiso calc U . R 1 . .
C C140 0.2172(8) 0.26834(19) 0.33194(16) 0.0644(19) Uani d . . . 1 . .
H H14C 0.0935 0.2764 0.3291 0.077 Uiso calc U . R 1 . .
H H14D 0.2681 0.2883 0.3405 0.077 Uiso calc U . R 1 . .
C C141 0.2481(10) 0.2231(2) 0.36012(17) 0.077(2) Uani d . . . 1 . .
H H14E 0.1955 0.2036 0.3513 0.093 Uiso calc U . R 1 . .
H H14F 0.3719 0.215 0.3619 0.093 Uiso calc U . R 1 . .
C C142 0.1817(9) 0.2161(2) 0.39729(17) 0.074(2) Uani d . . . 1 . .
H H14G 0.0575 0.2236 0.3959 0.089 Uiso calc U . R 1 . .
H H14H 0.2343 0.2352 0.4065 0.089 Uiso calc U . R 1 . .
C C143 0.2178(9) 0.1701(2) 0.42384(17) 0.075(2) Uani d . . . 1 . .
H H14I 0.1625 0.1512 0.4147 0.09 Uiso calc U . R 1 . .
H H14J 0.3417 0.1623 0.4244 0.09 Uiso calc U . R 1 . .
C C144 0.1585(10) 0.1620(2) 0.46131(18) 0.085(2) Uani d . . . 1 . .
H H14K 0.0344 0.1695 0.4606 0.103 Uiso calc U . R 1 . .
H H14L 0.2124 0.1813 0.4701 0.103 Uiso calc U . R 1 . .
C C145 0.1945(10) 0.1174(2) 0.48797(18) 0.089(2) Uani d . . . 1 . .
H H14M 0.1382 0.0983 0.4793 0.107 Uiso calc U . R 1 . .
H H14N 0.3183 0.1098 0.488 0.107 Uiso calc U . R 1 . .
C C146 0.1408(13) 0.1086(3) 0.5259(2) 0.134(4) Uani d . . . 1 . .
H H14O 0.1944 0.1284 0.5341 0.161 Uiso calc U . R 1 . .
H H14P 0.0166 0.1157 0.5257 0.161 Uiso calc U . R 1 . .
C C147 0.1773(15) 0.0657(3) 0.5530(2) 0.187(5) Uani d . . . 1 . .
H H14Q 0.1101 0.046 0.5478 0.28 Uiso calc U . R 1 . .
H H14R 0.1474 0.0661 0.5766 0.28 Uiso calc U . R 1 . .
H H14S 0.2984 0.0568 0.5526 0.28 Uiso calc U . R 1 . .
C C148 0.1370(7) 0.56818(16) 0.09578(13) 0.0291(13) Uani d . . . 1 . .
C C149 0.2608(7) 0.58713(17) 0.07135(13) 0.0339(14) Uani d . . . 1 . .
H H149 0.3709 0.5728 0.0736 0.041 Uiso calc U . R 1 . .
C C150 0.2306(7) 0.62677(17) 0.04333(13) 0.0378(14) Uani d . . . 1 . .
H H150 0.3223 0.6374 0.028 0.045 Uiso calc U . R 1 . .
C C151 0.0747(8) 0.65125(17) 0.03676(13) 0.0330(14) Uani d . . . 1 . .
C C152 -0.0581(7) 0.63370(17) 0.06242(13) 0.0334(14) Uani d . . . 1 . .
C C153 -0.0297(7) 0.59248(17) 0.09113(13) 0.0325(14) Uani d . . . 1 . .
C C154 0.0480(7) 0.69247(17) 0.00572(14) 0.0351(14) Uani d . . . 1 . .
C C155 0.1200(7) 0.69626(19) -0.02760(15) 0.0514(17) Uani d . . . 1 . .
H H155 0.1846 0.6727 -0.0301 0.062 Uiso calc U . R 1 . .
C C156 0.0979(8) 0.7342(2) -0.05721(15) 0.0618(19) Uani d . . . 1 . .
H H156 0.1479 0.7357 -0.0792 0.074 Uiso calc U . R 1 . .
C C157 0.0036(8) 0.7698(2) -0.05484(17) 0.0522(17) Uani d . . . 1 . .
C C158 -0.0703(8) 0.76648(18) -0.02179(16) 0.0535(17) Uani d . . . 1 . .
H H158 -0.1341 0.7901 -0.0194 0.064 Uiso calc U . R 1 . .
C C159 -0.0497(8) 0.72812(19) 0.00775(15) 0.0468(17) Uani d . . . 1 . .
H H159 -0.103 0.7263 0.0295 0.056 Uiso calc U . R 1 . .
C C160 -0.0270(10) 0.8119(2) -0.08664(17) 0.085(2) Uani d . . . 1 . .
H H16C -0.1489 0.8216 -0.0868 0.102 Uiso calc U . R 1 . .
H H16D 0.0374 0.8328 -0.0819 0.102 Uiso calc U . R 1 . .
C C161 0.0167(10) 0.8136(2) -0.12308(17) 0.082(2) Uani d . . . 1 . .
H H16E -0.0494 0.7935 -0.1286 0.099 Uiso calc U . R 1 . .
H H16F 0.1385 0.804 -0.1235 0.099 Uiso calc U . R 1 . .
C C162 -0.0169(10) 0.8573(2) -0.15236(17) 0.089(3) Uani d . . . 1 . .
H H16G -0.1401 0.8658 -0.1527 0.107 Uiso calc U . R 1 . .
H H16H 0.0422 0.8775 -0.1456 0.107 Uiso calc U . R 1 . .
C C163 0.0350(11) 0.8620(2) -0.18958(19) 0.096(3) Uani d . . . 1 . .
H H16I -0.0277 0.8426 -0.1967 0.115 Uiso calc U . R 1 . .
H H16J 0.1573 0.8525 -0.1891 0.115 Uiso calc U . R 1 . .
C C164 0.0077(11) 0.9056(2) -0.21823(18) 0.098(3) Uani d . . . 1 . .
H H16K -0.1151 0.9148 -0.219 0.117 Uiso calc U . R 1 . .
H H16L 0.0673 0.9251 -0.2106 0.117 Uiso calc U . R 1 . .
C C165 0.0628(12) 0.9115(3) -0.2553(2) 0.116(3) Uani d . . . 1 . .
H H16M 0.1852 0.902 -0.2543 0.139 Uiso calc U . R 1 . .
H H16N 0.0028 0.892 -0.2628 0.139 Uiso calc U . R 1 . .
C C166 0.0395(12) 0.9535(3) -0.2841(2) 0.114(3) Uani d . . . 1 . .
H H16O -0.0827 0.9632 -0.285 0.137 Uiso calc U . R 1 . .
H H16P 0.1009 0.973 -0.2769 0.137 Uiso calc U . R 1 . .
C C167 0.0922(15) 0.9589(3) -0.3207(2) 0.165(5) Uani d . . . 1 . .
H H16Q 0.2152 0.95 -0.3198 0.198 Uiso calc U . R 1 . .
H H16R 0.0338 0.9386 -0.3276 0.198 Uiso calc U . R 1 . .
C C168 0.0662(16) 0.9993(3) -0.3494(2) 0.197(6) Uani d . . . 1 . .
H H16S -0.0526 1.0105 -0.3497 0.295 Uiso calc U . R 1 . .
H H16T 0.0933 0.996 -0.3721 0.295 Uiso calc U . R 1 . .
H H16U 0.1403 1.0189 -0.3459 0.295 Uiso calc U . R 1 . .
C C169 0.6787(7) 0.46282(16) 0.08396(13) 0.0268(13) Uani d . . . 1 . .
C C170 0.5548(7) 0.44310(16) 0.10836(12) 0.0294(13) Uani d . . . 1 . .
H H170 0.4446 0.4574 0.1063 0.035 Uiso calc U . R 1 . .
C C171 0.5844(7) 0.40280(16) 0.13624(12) 0.0329(14) Uani d . . . 1 . .
H H171 0.4938 0.3921 0.1519 0.039 Uiso calc U . R 1 . .
C C172 0.7406(7) 0.37842(17) 0.14159(13) 0.0288(13) Uani d . . . 1 . .
C C173 0.8725(7) 0.39680(16) 0.11628(13) 0.0287(13) Uani d . . . 1 . .
C C174 0.8424(7) 0.43850(16) 0.08855(13) 0.0280(13) Uani d . . . 1 . .
C C175 0.7689(7) 0.33692(17) 0.17161(14) 0.0365(15) Uani d . . . 1 . .
C C176 0.6951(8) 0.33096(19) 0.20500(15) 0.0539(17) Uani d . . . 1 . .
H H176 0.6279 0.3535 0.2086 0.065 Uiso calc U . R 1 . .
C C177 0.7205(9) 0.2916(2) 0.23329(16) 0.0627(19) Uani d . . . 1 . .
H H177 0.6691 0.2883 0.2555 0.075 Uiso calc U . R 1 . .
C C178 0.8193(8) 0.2569(2) 0.22967(16) 0.0539(17) Uani d . . . 1 . .
C C179 0.8902(8) 0.26349(19) 0.19591(16) 0.0519(17) Uani d . . . 1 . .
H H179 0.9557 0.2408 0.1922 0.062 Uiso calc U . R 1 . .
C C180 0.8672(7) 0.30241(17) 0.16759(14) 0.0415(15) Uani d . . . 1 . .
H H180 0.9187 0.3056 0.1454 0.05 Uiso calc U . R 1 . .
C C181 0.8522(9) 0.2143(2) 0.25999(17) 0.078(2) Uani d . . . 1 . .
H H18C 0.7961 0.1933 0.2536 0.094 Uiso calc U . R 1 . .
H H18D 0.9759 0.2061 0.2609 0.094 Uiso calc U . R 1 . .
C C182 0.7964(9) 0.21012(19) 0.29718(15) 0.073(2) Uani d . . . 1 . .
H H18E 0.6726 0.2179 0.2969 0.087 Uiso calc U . R 1 . .
H H18F 0.8539 0.2303 0.3044 0.087 Uiso calc U . R 1 . .
C C183 0.8353(9) 0.1655(2) 0.32504(17) 0.078(2) Uani d . . . 1 . .
H H18G 0.7821 0.1454 0.3171 0.094 Uiso calc U . R 1 . .
H H18H 0.9596 0.1583 0.3258 0.094 Uiso calc U . R 1 . .
C C184 0.7754(10) 0.1596(2) 0.36216(17) 0.081(2) Uani d . . . 1 . .
H H18I 0.6517 0.1676 0.3612 0.097 Uiso calc U . R 1 . .
H H18J 0.8309 0.1793 0.3702 0.097 Uiso calc U . R 1 . .
C C185 0.8093(9) 0.1149(2) 0.39025(17) 0.076(2) Uani d . . . 1 . .
H H18K 0.7616 0.0949 0.3812 0.091 Uiso calc U . R 1 . .
H H18L 0.9337 0.1078 0.3924 0.091 Uiso calc U . R 1 . .
C C186 0.7391(11) 0.1072(2) 0.42721(18) 0.098(3) Uani d . . . 1 . .
H H18M 0.7859 0.1274 0.4361 0.118 Uiso calc U . R 1 . .
H H18N 0.6146 0.1141 0.4251 0.118 Uiso calc U . R 1 . .
C C187 0.7735(11) 0.0635(2) 0.45494(18) 0.103(3) Uani d . . . 1 . .
H H18O 0.898 0.0566 0.4572 0.124 Uiso calc U . R 1 . .
H H18P 0.7268 0.0433 0.446 0.124 Uiso calc U . R 1 . .
C C188 0.7025(15) 0.0562(3) 0.4917(2) 0.164(5) Uani d . . . 1 . .
H H18Q 0.7465 0.0772 0.5 0.197 Uiso calc U . R 1 . .
H H18R 0.5779 0.0626 0.4893 0.197 Uiso calc U . R 1 . .
C C189 0.7354(15) 0.0151(3) 0.5196(2) 0.195(6) Uani d . . . 1 . .
H H18S 0.6993 -0.0066 0.5116 0.293 Uiso calc U . R 1 . .
H H18T 0.6718 0.0145 0.5409 0.293 Uiso calc U . R 1 . .
H H18U 0.8571 0.0097 0.5251 0.293 Uiso calc U . R 1 . .
C C190 0.6449(7) 0.50553(16) 0.05528(12) 0.0268(13) Uani d . . . 1 . .
C C191 0.7668(7) 0.53478(16) 0.04483(12) 0.0315(14) Uani d . . . 1 . .
H H191 0.8724 0.5276 0.0571 0.038 Uiso calc U . R 1 . .
C C192 0.7410(7) 0.57542(16) 0.01634(13) 0.0339(14) Uani d . . . 1 . .
H H192 0.8306 0.5934 0.0108 0.041 Uiso calc U . R 1 . .
C C193 0.5905(7) 0.58961(16) -0.00348(12) 0.0284(13) Uani d . . . 1 . .
C C194 0.4590(7) 0.55975(16) 0.00683(12) 0.0259(13) Uani d . . . 1 . .
C C195 0.4848(7) 0.51881(16) 0.03573(12) 0.0256(13) Uani d . . . 1 . .
C C196 0.5669(7) 0.63134(17) -0.03296(13) 0.0296(13) Uani d . . . 1 . .
C C197 0.4825(7) 0.63726(17) -0.06509(13) 0.0391(15) Uani d . . . 1 . .
H H197 0.4314 0.6144 -0.0674 0.047 Uiso calc U . R 1 . .
C C198 0.4727(8) 0.67649(17) -0.09374(14) 0.0443(16) Uani d . . . 1 . .
H H198 0.4176 0.6792 -0.1151 0.053 Uiso calc U . R 1 . .
C C199 0.5428(8) 0.71159(18) -0.09128(14) 0.0452(16) Uani d . . . 1 . .
C C200 0.6234(8) 0.70577(19) -0.05884(15) 0.0558(18) Uani d . . . 1 . .
H H200 0.6693 0.729 -0.056 0.067 Uiso calc U . R 1 . .
C C201 0.6374(7) 0.66679(17) -0.03085(14) 0.0445(16) Uani d . . . 1 . .
H H201 0.6959 0.664 -0.0098 0.053 Uiso calc U . R 1 . .
C C202 0.5251(9) 0.75435(18) -0.12178(15) 0.067(2) Uani d . . . 1 . .
H H20C 0.4034 0.7649 -0.1243 0.08 Uiso calc U . R 1 . .
H H20D 0.5864 0.7743 -0.115 0.08 Uiso calc U . R 1 . .
C C203 0.5897(8) 0.75548(19) -0.15801(15) 0.065(2) Uani d . . . 1 . .
H H20E 0.5316 0.7351 -0.1648 0.077 Uiso calc U . R 1 . .
H H20F 0.7128 0.7465 -0.1562 0.077 Uiso calc U . R 1 . .
C C204 0.5602(10) 0.7995(2) -0.18736(17) 0.085(2) Uani d . . . 1 . .
H H20G 0.4371 0.8083 -0.1885 0.102 Uiso calc U . R 1 . .
H H20H 0.6187 0.8195 -0.1802 0.102 Uiso calc U . R 1 . .
C C205 0.6185(9) 0.8037(2) -0.22442(16) 0.079(2) Uani d . . . 1 . .
H H20I 0.559 0.7841 -0.232 0.094 Uiso calc U . R 1 . .
H H20J 0.7415 0.7948 -0.2235 0.094 Uiso calc U . R 1 . .
C C206 0.5878(10) 0.8485(2) -0.25291(17) 0.086(2) Uani d . . . 1 . .
H H20K 0.4651 0.8575 -0.2533 0.103 Uiso calc U . R 1 . .
H H20L 0.6488 0.8678 -0.2454 0.103 Uiso calc U . R 1 . .
C C207 0.6406(10) 0.8539(2) -0.28996(18) 0.089(2) Uani d . . . 1 . .
H H20M 0.5796 0.8346 -0.2975 0.107 Uiso calc U . R 1 . .
H H20N 0.7633 0.8449 -0.2896 0.107 Uiso calc U . R 1 . .
C C208 0.6099(10) 0.8985(2) -0.31821(18) 0.091(3) Uani d . . . 1 . .
H H20O 0.4872 0.9076 -0.3184 0.109 Uiso calc U . R 1 . .
H H20P 0.6712 0.9178 -0.3106 0.109 Uiso calc U . R 1 . .
C C209 0.6619(12) 0.9043(3) -0.3557(2) 0.125(3) Uani d . . . 1 . .
H H20Q 0.6001 0.8851 -0.3633 0.15 Uiso calc U . R 1 . .
H H20R 0.7845 0.8952 -0.3555 0.15 Uiso calc U . R 1 . .
C C210 0.6315(14) 0.9487(3) -0.3835(2) 0.172(5) Uani d . . . 1 . .
H H21D 0.5093 0.9571 -0.3859 0.258 Uiso calc U . R 1 . .
H H21E 0.6772 0.9491 -0.4063 0.258 Uiso calc U . R 1 . .
H H21F 0.6884 0.9683 -0.376 0.258 Uiso calc U . R 1 . .
N N1 0.6328(6) 0.38264(14) 0.51066(12) 0.0497(13) Uani d . . . 1 . .
N N2 0.5866(6) 0.45602(14) 0.46380(11) 0.0471(13) Uani d . . . 1 . .
N N3 -0.0502(5) 0.50193(12) 0.43641(10) 0.0329(11) Uani d . . . 1 . .
N N4 -0.0973(5) 0.57460(12) 0.38812(10) 0.0350(11) Uani d . . . 1 . .
N N5 1.3090(5) 0.44711(12) 0.39741(10) 0.0347(11) Uani d . . . 1 . .
N N6 1.2608(5) 0.51993(13) 0.34977(10) 0.0353(11) Uani d . . . 1 . .
N N7 0.5791(6) 0.63933(14) 0.27403(12) 0.0495(13) Uani d . . . 1 . .
N N8 0.6260(6) 0.56605(14) 0.32178(11) 0.0452(12) Uani d . . . 1 . .
N N9 0.7957(6) 0.47778(13) 0.25052(11) 0.0400(12) Uani d . . . 1 . .
N N10 0.8442(6) 0.40472(13) 0.29725(11) 0.0448(13) Uani d . . . 1 . .
N N11 0.1563(5) 0.52202(12) 0.22380(9) 0.0301(11) Uani d . . . 1 . .
N N12 0.1081(5) 0.59367(12) 0.17437(10) 0.0311(11) Uani d . . . 1 . .
N N13 0.5101(6) 0.46270(13) 0.18813(10) 0.0354(11) Uani d . . . 1 . .
N N14 0.4664(5) 0.53380(13) 0.13895(10) 0.0347(11) Uani d . . . 1 . .
N N15 -0.2212(6) 0.65248(14) 0.06219(11) 0.0473(13) Uani d . . . 1 . .
N N16 -0.1716(6) 0.58099(14) 0.11194(11) 0.0419(12) Uani d . . . 1 . .
N N17 1.0347(6) 0.37856(13) 0.11612(11) 0.0396(12) Uani d . . . 1 . .
N N18 0.9842(6) 0.45075(13) 0.06757(10) 0.0389(12) Uani d . . . 1 . .
N N19 0.2989(5) 0.56754(12) -0.00851(10) 0.0319(11) Uani d . . . 1 . .
N N20 0.3451(5) 0.49619(13) 0.04187(10) 0.0320(11) Uani d . . . 1 . .
S S1 0.7343(2) 0.41721(5) 0.47922(4) 0.0625(5) Uani d . . . 1 . .
S S2 -0.19605(18) 0.53204(4) 0.40788(3) 0.0388(4) Uani d . . . 1 . .
S S3 1.40724(18) 0.48982(5) 0.37782(4) 0.0390(4) Uani d . . . 1 . .
S S4 0.4770(2) 0.60510(5) 0.30581(4) 0.0613(5) Uani d . . . 1 . .
S S5 0.9456(2) 0.43928(5) 0.26593(4) 0.0553(5) Uani d . . . 1 . .
S S6 0.00970(18) 0.55168(4) 0.19515(3) 0.0355(4) Uani d . . . 1 . .
S S7 0.61096(18) 0.50437(5) 0.16751(4) 0.0391(4) Uani d . . . 1 . .
S S8 -0.3204(2) 0.61967(5) 0.09549(4) 0.0555(5) Uani d . . . 1 . .
S S9 1.1345(2) 0.41225(5) 0.08321(4) 0.0526(5) Uani d . . . 1 . .
S S10 0.19882(18) 0.52575(5) 0.01315(3) 0.0373(4) Uani d . . . 1 . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 114.6(5) ?
C2 C1 C22 . . 123.0(5) ?
C6 C1 C22 . . 122.3(5) ?
C1 C2 C3 . . 124.1(6) ?
C1 C2 H2 . . 118.0 ?
C3 C2 H2 . . 118.0 ?
C4 C3 C2 . . 123.5(5) ?
C4 C3 H3 . . 118.3 ?
C2 C3 H3 . . 118.3 ?
C3 C4 C5 . . 114.3(5) ?
C3 C4 C7 . . 122.2(5) ?
C5 C4 C7 . . 123.5(5) ?
N1 C5 C6 . . 112.8(5) ?
N1 C5 C4 . . 124.9(5) ?
C6 C5 C4 . . 122.2(5) ?
N2 C6 C5 . . 112.9(5) ?
N2 C6 C1 . . 125.8(5) ?
C5 C6 C1 . . 121.3(5) ?
C12 C7 C8 . . 117.7(5) ?
C12 C7 C4 . . 123.2(5) ?
C8 C7 C4 . . 119.1(5) ?
C9 C8 C7 . . 120.6(6) ?
C9 C8 H8 . . 119.7 ?
C7 C8 H8 . . 119.7 ?
C8 C9 C10 . . 121.4(6) ?
C8 C9 H9 . . 119.3 ?
C10 C9 H9 . . 119.3 ?
C11 C10 C9 . . 116.9(6) ?
C11 C10 C13 . . 120.5(6) ?
C9 C10 C13 . . 122.7(6) ?
C10 C11 C12 . . 123.2(6) ?
C10 C11 H11 . . 118.4 ?
C12 C11 H11 . . 118.4 ?
C11 C12 C7 . . 120.2(6) ?
C11 C12 H12 . . 119.9 ?
C7 C12 H12 . . 119.9 ?
C14 C13 C10 . . 118.4(5) ?
C14 C13 H13A . . 107.7 ?
C10 C13 H13A . . 107.7 ?
C14 C13 H13B . . 107.7 ?
C10 C13 H13B . . 107.7 ?
H13A C13 H13B . . 107.1 ?
C13 C14 C15 . . 113.9(6) ?
C13 C14 H14A . . 108.8 ?
C15 C14 H14A . . 108.8 ?
C13 C14 H14B . . 108.8 ?
C15 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
C16 C15 C14 . . 116.1(6) ?
C16 C15 H15A . . 108.3 ?
C14 C15 H15A . . 108.3 ?
C16 C15 H15B . . 108.3 ?
C14 C15 H15B . . 108.3 ?
H15A C15 H15B . . 107.4 ?
C15 C16 C17 . . 117.5(6) ?
C15 C16 H16A . . 107.9 ?
C17 C16 H16A . . 107.9 ?
C15 C16 H16B . . 107.9 ?
C17 C16 H16B . . 107.9 ?
H16A C16 H16B . . 107.2 ?
C18 C17 C16 . . 115.9(6) ?
C18 C17 H17A . . 108.3 ?
C16 C17 H17A . . 108.3 ?
C18 C17 H17B . . 108.3 ?
C16 C17 H17B . . 108.3 ?
H17A C17 H17B . . 107.4 ?
C17 C18 C19 . . 118.5(6) ?
C17 C18 H18A . . 107.7 ?
C19 C18 H18A . . 107.7 ?
C17 C18 H18B . . 107.7 ?
C19 C18 H18B . . 107.7 ?
H18A C18 H18B . . 107.1 ?
C18 C19 C20 . . 116.7(7) ?
C18 C19 H19A . . 108.1 ?
C20 C19 H19A . . 108.1 ?
C18 C19 H19B . . 108.1 ?
C20 C19 H19B . . 108.1 ?
H19A C19 H19B . . 107.3 ?
C21 C20 C19 . . 117.9(8) ?
C21 C20 H20A . . 107.8 ?
C19 C20 H20A . . 107.8 ?
C21 C20 H20B . . 107.8 ?
C19 C20 H20B . . 107.8 ?
H20A C20 H20B . . 107.2 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C23 C22 C27 . . 115.2(5) ?
C23 C22 C1 . . 122.9(5) ?
C27 C22 C1 . . 121.9(5) ?
C22 C23 C24 . . 123.0(5) ?
C22 C23 H23 . . 118.5 ?
C24 C23 H23 . . 118.5 ?
C25 C24 C23 . . 124.3(5) ?
C25 C24 H24 . . 117.9 ?
C23 C24 H24 . . 117.9 ?
C24 C25 C26 . . 114.6(5) ?
C24 C25 C28 . . 123.2(5) ?
C26 C25 C28 . . 122.2(5) ?
N4 C26 C27 . . 112.7(5) ?
N4 C26 C25 . . 125.8(5) ?
C27 C26 C25 . . 121.5(5) ?
N3 C27 C26 . . 113.3(4) ?
N3 C27 C22 . . 125.2(5) ?
C26 C27 C22 . . 121.4(5) ?
C29 C28 C33 . . 117.2(5) ?
C29 C28 C25 . . 120.3(4) ?
C33 C28 C25 . . 122.5(5) ?
C30 C29 C28 . . 120.8(5) ?
C30 C29 H29 . . 119.6 ?
C28 C29 H29 . . 119.6 ?
C29 C30 C31 . . 122.4(5) ?
C29 C30 H30 . . 118.8 ?
C31 C30 H30 . . 118.8 ?
C32 C31 C30 . . 115.9(5) ?
C32 C31 C34 . . 121.9(5) ?
C30 C31 C34 . . 122.2(5) ?
C33 C32 C31 . . 123.2(5) ?
C33 C32 H32 . . 118.4 ?
C31 C32 H32 . . 118.4 ?
C32 C33 C28 . . 120.4(5) ?
C32 C33 H33 . . 119.8 ?
C28 C33 H33 . . 119.8 ?
C35 C34 C31 . . 116.0(5) ?
C35 C34 H34A . . 108.3 ?
C31 C34 H34A . . 108.3 ?
C35 C34 H34B . . 108.3 ?
C31 C34 H34B . . 108.3 ?
H34A C34 H34B . . 107.4 ?
C34 C35 C36 . . 112.6(6) ?
C34 C35 H35A . . 109.1 ?
C36 C35 H35A . . 109.1 ?
C34 C35 H35B . . 109.1 ?
C36 C35 H35B . . 109.1 ?
H35A C35 H35B . . 107.8 ?
C37 C36 C35 . . 117.6(6) ?
C37 C36 H36A . . 107.9 ?
C35 C36 H36A . . 107.9 ?
C37 C36 H36B . . 107.9 ?
C35 C36 H36B . . 107.9 ?
H36A C36 H36B . . 107.2 ?
C36 C37 C38 . . 115.2(6) ?
C36 C37 H37A . . 108.5 ?
C38 C37 H37A . . 108.5 ?
C36 C37 H37B . . 108.5 ?
C38 C37 H37B . . 108.5 ?
H37A C37 H37B . . 107.5 ?
C39 C38 C37 . . 116.1(6) ?
C39 C38 H38A . . 108.3 ?
C37 C38 H38A . . 108.3 ?
C39 C38 H38B . . 108.3 ?
C37 C38 H38B . . 108.3 ?
H38A C38 H38B . . 107.4 ?
C38 C39 C40 . . 116.9(7) ?
C38 C39 H39A . . 108.1 ?
C40 C39 H39A . . 108.1 ?
C38 C39 H39B . . 108.1 ?
C40 C39 H39B . . 108.1 ?
H39A C39 H39B . . 107.3 ?
C39 C40 C41 . . 115.7(7) ?
C39 C40 H40A . . 108.4 ?
C41 C40 H40A . . 108.4 ?
C39 C40 H40B . . 108.4 ?
C41 C40 H40B . . 108.4 ?
H40A C40 H40B . . 107.4 ?
C42 C41 C40 . . 116.3(8) ?
C42 C41 H41A . . 108.2 ?
C40 C41 H41A . . 108.2 ?
C42 C41 H41B . . 108.2 ?
C40 C41 H41B . . 108.2 ?
H41A C41 H41B . . 107.4 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 C48 . . 114.1(5) ?
C44 C43 C64 . . 123.7(5) ?
C48 C43 C64 . . 122.2(5) ?
C43 C44 C45 . . 124.5(5) ?
C43 C44 H44 . . 117.7 ?
C45 C44 H44 . . 117.7 ?
C46 C45 C44 . . 123.1(5) ?
C46 C45 H45 . . 118.5 ?
C44 C45 H45 . . 118.5 ?
C45 C46 C47 . . 114.8(5) ?
C45 C46 C49 . . 121.9(5) ?
C47 C46 C49 . . 123.2(5) ?
N5 C47 C46 . . 125.0(5) ?
N5 C47 C48 . . 113.5(5) ?
C46 C47 C48 . . 121.4(5) ?
N6 C48 C47 . . 112.4(4) ?
N6 C48 C43 . . 125.6(5) ?
C47 C48 C43 . . 122.0(5) ?
C50 C49 C54 . . 116.2(5) ?
C50 C49 C46 . . 121.1(4) ?
C54 C49 C46 . . 122.7(5) ?
C51 C50 C49 . . 121.4(5) ?
C51 C50 H50 . . 119.3 ?
C49 C50 H50 . . 119.3 ?
C50 C51 C52 . . 122.4(5) ?
C50 C51 H51 . . 118.8 ?
C52 C51 H51 . . 118.8 ?
C51 C52 C53 . . 116.1(5) ?
C51 C52 C55 . . 123.0(6) ?
C53 C52 C55 . . 120.9(5) ?
C54 C53 C52 . . 122.1(5) ?
C54 C53 H53 . . 118.9 ?
C52 C53 H53 . . 118.9 ?
C53 C54 C49 . . 121.9(5) ?
C53 C54 H54 . . 119.1 ?
C49 C54 H54 . . 119.1 ?
C56 C55 C52 . . 117.3(5) ?
C56 C55 H55A . . 108.0 ?
C52 C55 H55A . . 108.0 ?
C56 C55 H55B . . 108.0 ?
C52 C55 H55B . . 108.0 ?
H55A C55 H55B . . 107.2 ?
C55 C56 C57 . . 112.7(6) ?
C55 C56 H56A . . 109.1 ?
C57 C56 H56A . . 109.1 ?
C55 C56 H56B . . 109.1 ?
C57 C56 H56B . . 109.1 ?
H56A C56 H56B . . 107.8 ?
C58 C57 C56 . . 117.9(6) ?
C58 C57 H57A . . 107.8 ?
C56 C57 H57A . . 107.8 ?
C58 C57 H57B . . 107.8 ?
C56 C57 H57B . . 107.8 ?
H57A C57 H57B . . 107.2 ?
C57 C58 C59 . . 115.4(6) ?
C57 C58 H58A . . 108.4 ?
C59 C58 H58A . . 108.4 ?
C57 C58 H58B . . 108.4 ?
C59 C58 H58B . . 108.4 ?
H58A C58 H58B . . 107.5 ?
C60 C59 C58 . . 115.4(6) ?
C60 C59 H59A . . 108.4 ?
C58 C59 H59A . . 108.4 ?
C60 C59 H59B . . 108.4 ?
C58 C59 H59B . . 108.4 ?
H59A C59 H59B . . 107.5 ?
C59 C60 C61 . . 116.5(7) ?
C59 C60 H60A . . 108.2 ?
C61 C60 H60A . . 108.2 ?
C59 C60 H60B . . 108.2 ?
C61 C60 H60B . . 108.2 ?
H60A C60 H60B . . 107.3 ?
C62 C61 C60 . . 116.1(7) ?
C62 C61 H61A . . 108.3 ?
C60 C61 H61A . . 108.3 ?
C62 C61 H61B . . 108.3 ?
C60 C61 H61B . . 108.3 ?
H61A C61 H61B . . 107.4 ?
C63 C62 C61 . . 117.2(8) ?
C63 C62 H62A . . 108.0 ?
C61 C62 H62A . . 108.0 ?
C63 C62 H62B . . 108.0 ?
C61 C62 H62B . . 108.0 ?
H62A C62 H62B . . 107.2 ?
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 ?
C65 C64 C69 . . 114.5(5) ?
C65 C64 C43 . . 122.6(5) ?
C69 C64 C43 . . 122.8(5) ?
C64 C65 C66 . . 123.6(5) ?
C64 C65 H65 . . 118.2 ?
C66 C65 H65 . . 118.2 ?
C67 C66 C65 . . 124.2(5) ?
C67 C66 H66 . . 117.9 ?
C65 C66 H66 . . 117.9 ?
C66 C67 C68 . . 114.6(5) ?
C66 C67 C70 . . 123.1(5) ?
C68 C67 C70 . . 122.3(5) ?
N7 C68 C69 . . 112.9(6) ?
N7 C68 C67 . . 125.9(5) ?
C69 C68 C67 . . 121.2(5) ?
N8 C69 C68 . . 113.7(5) ?
N8 C69 C64 . . 124.4(5) ?
C68 C69 C64 . . 121.9(5) ?
C75 C70 C71 . . 116.9(5) ?
C75 C70 C67 . . 124.1(5) ?
C71 C70 C67 . . 119.0(5) ?
C72 C71 C70 . . 121.8(6) ?
C72 C71 H71 . . 119.1 ?
C70 C71 H71 . . 119.1 ?
C71 C72 C73 . . 121.3(6) ?
C71 C72 H72 . . 119.4 ?
C73 C72 H72 . . 119.4 ?
C74 C73 C72 . . 116.2(5) ?
C74 C73 C76 . . 120.5(6) ?
C72 C73 C76 . . 123.2(6) ?
C73 C74 C75 . . 123.3(6) ?
C73 C74 H74 . . 118.4 ?
C75 C74 H74 . . 118.4 ?
C74 C75 C70 . . 120.6(6) ?
C74 C75 H75 . . 119.7 ?
C70 C75 H75 . . 119.7 ?
C77 C76 C73 . . 116.9(5) ?
C77 C76 H76A . . 108.1 ?
C73 C76 H76A . . 108.1 ?
C77 C76 H76B . . 108.1 ?
C73 C76 H76B . . 108.1 ?
H76A C76 H76B . . 107.3 ?
C76 C77 C78 . . 113.7(5) ?
C76 C77 H77A . . 108.8 ?
C78 C77 H77A . . 108.8 ?
C76 C77 H77B . . 108.8 ?
C78 C77 H77B . . 108.8 ?
H77A C77 H77B . . 107.7 ?
C79 C78 C77 . . 116.7(6) ?
C79 C78 H78A . . 108.1 ?
C77 C78 H78A . . 108.1 ?
C79 C78 H78B . . 108.1 ?
C77 C78 H78B . . 108.1 ?
H78A C78 H78B . . 107.3 ?
C78 C79 C80 . . 117.3(6) ?
C78 C79 H79A . . 108.0 ?
C80 C79 H79A . . 108.0 ?
C78 C79 H79B . . 108.0 ?
C80 C79 H79B . . 108.0 ?
H79A C79 H79B . . 107.2 ?
C81 C80 C79 . . 115.6(7) ?
C81 C80 H80A . . 108.4 ?
C79 C80 H80A . . 108.4 ?
C81 C80 H80B . . 108.4 ?
C79 C80 H80B . . 108.4 ?
H80A C80 H80B . . 107.4 ?
C82 C81 C80 . . 117.9(7) ?
C82 C81 H81A . . 107.8 ?
C80 C81 H81A . . 107.8 ?
C82 C81 H81B . . 107.8 ?
C80 C81 H81B . . 107.8 ?
H81A C81 H81B . . 107.2 ?
C83 C82 C81 . . 116.3(7) ?
C83 C82 H82A . . 108.2 ?
C81 C82 H82A . . 108.2 ?
C83 C82 H82B . . 108.2 ?
C81 C82 H82B . . 108.2 ?
H82A C82 H82B . . 107.4 ?
C84 C83 C82 . . 118.5(8) ?
C84 C83 H83A . . 107.7 ?
C82 C83 H83A . . 107.7 ?
C84 C83 H83B . . 107.7 ?
C82 C83 H83B . . 107.7 ?
H83A C83 H83B . . 107.1 ?
C83 C84 H84A . . 109.5 ?
C83 C84 H84B . . 109.5 ?
H84A C84 H84B . . 109.5 ?
C83 C84 H84C . . 109.5 ?
H84A C84 H84C . . 109.5 ?
H84B C84 H84C . . 109.5 ?
C86 C85 C90 . . 114.8(5) ?
C86 C85 C91 . . 122.1(5) ?
C90 C85 C91 . . 123.1(5) ?
C85 C86 C87 . . 123.8(5) ?
C85 C86 H86 . . 118.1 ?
C87 C86 H86 . . 118.1 ?
C88 C87 C86 . . 123.0(6) ?
C88 C87 H87 . . 118.5 ?
C86 C87 H87 . . 118.5 ?
C87 C88 C89 . . 115.3(5) ?
C87 C88 C106 . . 122.0(5) ?
C89 C88 C106 . . 122.7(5) ?
N9 C89 C88 . . 125.9(5) ?
N9 C89 C90 . . 112.5(5) ?
C88 C89 C90 . . 121.6(5) ?
N10 C90 C89 . . 113.6(5) ?
N10 C90 C85 . . 125.0(5) ?
C89 C90 C85 . . 121.4(5) ?
C92 C91 C96 . . 116.9(5) ?
C92 C91 C85 . . 122.6(5) ?
C96 C91 C85 . . 120.5(5) ?
C93 C92 C91 . . 121.3(5) ?
C93 C92 H92 . . 119.4 ?
C91 C92 H92 . . 119.4 ?
C92 C93 C94 . . 121.8(6) ?
C92 C93 H93 . . 119.1 ?
C94 C93 H93 . . 119.1 ?
C95 C94 C93 . . 117.3(5) ?
C95 C94 C97 . . 123.3(6) ?
C93 C94 C97 . . 119.3(6) ?
C94 C95 C96 . . 121.7(6) ?
C94 C95 H95 . . 119.1 ?
C96 C95 H95 . . 119.1 ?
C95 C96 C91 . . 121.0(5) ?
C95 C96 H96 . . 119.5 ?
C91 C96 H96 . . 119.5 ?
C98 C97 C94 . . 117.7(5) ?
C98 C97 H97A . . 107.9 ?
C94 C97 H97A . . 107.9 ?
C98 C97 H97B . . 107.9 ?
C94 C97 H97B . . 107.9 ?
H97A C97 H97B . . 107.2 ?
C97 C98 C99 . . 114.9(5) ?
C97 C98 H98A . . 108.5 ?
C99 C98 H98A . . 108.5 ?
C97 C98 H98B . . 108.5 ?
C99 C98 H98B . . 108.5 ?
H98A C98 H98B . . 107.5 ?
C100 C99 C98 . . 115.5(6) ?
C100 C99 H99A . . 108.4 ?
C98 C99 H99A . . 108.4 ?
C100 C99 H99B . . 108.4 ?
C98 C99 H99B . . 108.4 ?
H99A C99 H99B . . 107.5 ?
C99 C100 C101 . . 115.8(6) ?
C99 C100 H10A . . 108.3 ?
C101 C100 H10A . . 108.3 ?
C99 C100 H10B . . 108.3 ?
C101 C100 H10B . . 108.3 ?
H10A C100 H10B . . 107.4 ?
C102 C101 C100 . . 114.0(6) ?
C102 C101 H10C . . 108.8 ?
C100 C101 H10C . . 108.8 ?
C102 C101 H10D . . 108.8 ?
C100 C101 H10D . . 108.8 ?
H10C C101 H10D . . 107.7 ?
C101 C102 C103 . . 115.0(6) ?
C101 C102 H10E . . 108.5 ?
C103 C102 H10E . . 108.5 ?
C101 C102 H10F . . 108.5 ?
C103 C102 H10F . . 108.5 ?
H10E C102 H10F . . 107.5 ?
C104 C103 C102 . . 113.6(7) ?
C104 C103 H10G . . 108.8 ?
C102 C103 H10G . . 108.8 ?
C104 C103 H10H . . 108.8 ?
C102 C103 H10H . . 108.8 ?
H10G C103 H10H . . 107.7 ?
C105 C104 C103 . . 116.8(8) ?
C105 C104 H10I . . 108.1 ?
C103 C104 H10I . . 108.1 ?
C105 C104 H10J . . 108.1 ?
C103 C104 H10J . . 108.1 ?
H10I C104 H10J . . 107.3 ?
C104 C105 H10K . . 109.5 ?
C104 C105 H10L . . 109.5 ?
H10K C105 H10L . . 109.5 ?
C104 C105 H10M . . 109.5 ?
H10K C105 H10M . . 109.5 ?
H10L C105 H10M . . 109.5 ?
C107 C106 C111 . . 115.0(5) ?
C107 C106 C88 . . 122.7(5) ?
C111 C106 C88 . . 122.2(5) ?
C106 C107 C108 . . 123.3(5) ?
C106 C107 H107 . . 118.4 ?
C108 C107 H107 . . 118.4 ?
C109 C108 C107 . . 124.4(5) ?
C109 C108 H108 . . 117.8 ?
C107 C108 H108 . . 117.8 ?
C108 C109 C110 . . 114.2(5) ?
C108 C109 C112 . . 122.8(5) ?
C110 C109 C112 . . 122.9(4) ?
N12 C110 C109 . . 126.3(5) ?
N12 C110 C111 . . 111.8(5) ?
C109 C110 C111 . . 121.9(5) ?
N11 C111 C106 . . 125.4(5) ?
N11 C111 C110 . . 113.4(4) ?
C106 C111 C110 . . 121.2(5) ?
C113 C112 C117 . . 117.3(5) ?
C113 C112 C109 . . 120.8(4) ?
C117 C112 C109 . . 121.9(5) ?
C114 C113 C112 . . 120.5(5) ?
C114 C113 H113 . . 119.7 ?
C112 C113 H113 . . 119.7 ?
C115 C114 C113 . . 122.4(5) ?
C115 C114 H114 . . 118.8 ?
C113 C114 H114 . . 118.8 ?
C116 C115 C114 . . 117.0(5) ?
C116 C115 C118 . . 120.0(5) ?
C114 C115 C118 . . 122.9(5) ?
C115 C116 C117 . . 122.1(5) ?
C115 C116 H116 . . 119.0 ?
C117 C116 H116 . . 119.0 ?
C116 C117 C112 . . 120.7(5) ?
C116 C117 H117 . . 119.7 ?
C112 C117 H117 . . 119.7 ?
C119 C118 C115 . . 117.0(5) ?
C119 C118 H11A . . 108.0 ?
C115 C118 H11A . . 108.0 ?
C119 C118 H11B . . 108.0 ?
C115 C118 H11B . . 108.0 ?
H11A C118 H11B . . 107.3 ?
C118 C119 C120 . . 113.2(6) ?
C118 C119 H11C . . 108.9 ?
C120 C119 H11C . . 108.9 ?
C118 C119 H11D . . 108.9 ?
C120 C119 H11D . . 108.9 ?
H11C C119 H11D . . 107.8 ?
C121 C120 C119 . . 117.4(6) ?
C121 C120 H12A . . 108.0 ?
C119 C120 H12A . . 108.0 ?
C121 C120 H12B . . 108.0 ?
C119 C120 H12B . . 108.0 ?
H12A C120 H12B . . 107.2 ?
C120 C121 C122 . . 114.2(6) ?
C120 C121 H12C . . 108.7 ?
C122 C121 H12C . . 108.7 ?
C120 C121 H12D . . 108.7 ?
C122 C121 H12D . . 108.7 ?
H12C C121 H12D . . 107.6 ?
C123 C122 C121 . . 116.2(7) ?
C123 C122 H12E . . 108.2 ?
C121 C122 H12E . . 108.2 ?
C123 C122 H12F . . 108.2 ?
C121 C122 H12F . . 108.2 ?
H12E C122 H12F . . 107.4 ?
C124 C123 C122 . . 116.4(7) ?
C124 C123 H12G . . 108.2 ?
C122 C123 H12G . . 108.2 ?
C124 C123 H12H . . 108.2 ?
C122 C123 H12H . . 108.2 ?
H12G C123 H12H . . 107.3 ?
C123 C124 C125 . . 116.8(7) ?
C123 C124 H12I . . 108.1 ?
C125 C124 H12I . . 108.1 ?
C123 C124 H12J . . 108.1 ?
C125 C124 H12J . . 108.1 ?
H12I C124 H12J . . 107.3 ?
C126 C125 C124 . . 117.4(8) ?
C126 C125 H12K . . 108.0 ?
C124 C125 H12K . . 108.0 ?
C126 C125 H12L . . 108.0 ?
C124 C125 H12L . . 108.0 ?
H12K C125 H12L . . 107.2 ?
C125 C126 H12M . . 109.5 ?
C125 C126 H12N . . 109.5 ?
H12M C126 H12N . . 109.5 ?
C125 C126 H12O . . 109.5 ?
H12M C126 H12O . . 109.5 ?
H12N C126 H12O . . 109.5 ?
C128 C127 C132 . . 115.1(5) ?
C128 C127 C148 . . 123.6(5) ?
C132 C127 C148 . . 121.3(5) ?
C127 C128 C129 . . 123.3(5) ?
C127 C128 H128 . . 118.3 ?
C129 C128 H128 . . 118.3 ?
C130 C129 C128 . . 123.1(5) ?
C130 C129 H129 . . 118.4 ?
C128 C129 H129 . . 118.4 ?
C129 C130 C131 . . 115.8(5) ?
C129 C130 C133 . . 121.1(5) ?
C131 C130 C133 . . 123.1(5) ?
N13 C131 C132 . . 113.0(5) ?
N13 C131 C130 . . 125.9(5) ?
C132 C131 C130 . . 121.0(5) ?
N14 C132 C131 . . 112.6(4) ?
N14 C132 C127 . . 125.9(5) ?
C131 C132 C127 . . 121.6(5) ?
C134 C133 C138 . . 117.5(5) ?
C134 C133 C130 . . 121.0(4) ?
C138 C133 C130 . . 121.5(5) ?
C135 C134 C133 . . 120.8(5) ?
C135 C134 H134 . . 119.6 ?
C133 C134 H134 . . 119.6 ?
C136 C135 C134 . . 121.7(5) ?
C136 C135 H135 . . 119.2 ?
C134 C135 H135 . . 119.2 ?
C135 C136 C137 . . 117.5(5) ?
C135 C136 C139 . . 121.3(5) ?
C137 C136 C139 . . 121.2(5) ?
C138 C137 C136 . . 121.5(5) ?
C138 C137 H137 . . 119.2 ?
C136 C137 H137 . . 119.2 ?
C137 C138 C133 . . 120.9(5) ?
C137 C138 H138 . . 119.5 ?
C133 C138 H138 . . 119.5 ?
C140 C139 C136 . . 116.2(5) ?
C140 C139 H13C . . 108.2 ?
C136 C139 H13C . . 108.2 ?
C140 C139 H13D . . 108.2 ?
C136 C139 H13D . . 108.2 ?
H13C C139 H13D . . 107.4 ?
C139 C140 C141 . . 112.3(6) ?
C139 C140 H14C . . 109.1 ?
C141 C140 H14C . . 109.1 ?
C139 C140 H14D . . 109.1 ?
C141 C140 H14D . . 109.1 ?
H14C C140 H14D . . 107.9 ?
C142 C141 C140 . . 116.9(6) ?
C142 C141 H14E . . 108.1 ?
C140 C141 H14E . . 108.1 ?
C142 C141 H14F . . 108.1 ?
C140 C141 H14F . . 108.1 ?
H14E C141 H14F . . 107.3 ?
C141 C142 C143 . . 113.7(6) ?
C141 C142 H14G . . 108.8 ?
C143 C142 H14G . . 108.8 ?
C141 C142 H14H . . 108.8 ?
C143 C142 H14H . . 108.8 ?
H14G C142 H14H . . 107.7 ?
C144 C143 C142 . . 115.4(6) ?
C144 C143 H14I . . 108.4 ?
C142 C143 H14I . . 108.4 ?
C144 C143 H14J . . 108.4 ?
C142 C143 H14J . . 108.4 ?
H14I C143 H14J . . 107.5 ?
C143 C144 C145 . . 116.5(6) ?
C143 C144 H14K . . 108.2 ?
C145 C144 H14K . . 108.2 ?
C143 C144 H14L . . 108.2 ?
C145 C144 H14L . . 108.2 ?
H14K C144 H14L . . 107.3 ?
C146 C145 C144 . . 117.8(7) ?
C146 C145 H14M . . 107.8 ?
C144 C145 H14M . . 107.8 ?
C146 C145 H14N . . 107.8 ?
C144 C145 H14N . . 107.8 ?
H14M C145 H14N . . 107.2 ?
C147 C146 C145 . . 119.7(9) ?
C147 C146 H14O . . 107.4 ?
C145 C146 H14O . . 107.4 ?
C147 C146 H14P . . 107.4 ?
C145 C146 H14P . . 107.4 ?
H14O C146 H14P . . 106.9 ?
C146 C147 H14Q . . 109.5 ?
C146 C147 H14R . . 109.5 ?
H14Q C147 H14R . . 109.5 ?
C146 C147 H14S . . 109.5 ?
H14Q C147 H14S . . 109.5 ?
H14R C147 H14S . . 109.5 ?
C149 C148 C153 . . 115.5(5) ?
C149 C148 C127 . . 124.0(5) ?
C153 C148 C127 . . 120.5(5) ?
C148 C149 C150 . . 123.4(6) ?
C148 C149 H149 . . 118.3 ?
C150 C149 H149 . . 118.3 ?
C151 C150 C149 . . 124.5(6) ?
C151 C150 H150 . . 117.8 ?
C149 C150 H150 . . 117.8 ?
C150 C151 C152 . . 114.6(5) ?
C150 C151 C154 . . 122.2(5) ?
C152 C151 C154 . . 123.3(5) ?
N15 C152 C151 . . 125.5(5) ?
N15 C152 C153 . . 112.9(5) ?
C151 C152 C153 . . 121.6(5) ?
N16 C153 C152 . . 112.8(5) ?
N16 C153 C148 . . 126.7(5) ?
C152 C153 C148 . . 120.5(5) ?
C159 C154 C155 . . 117.0(5) ?
C159 C154 C151 . . 123.3(5) ?
C155 C154 C151 . . 119.7(5) ?
C156 C155 C154 . . 121.4(6) ?
C156 C155 H155 . . 119.3 ?
C154 C155 H155 . . 119.3 ?
C157 C156 C155 . . 121.4(6) ?
C157 C156 H156 . . 119.3 ?
C155 C156 H156 . . 119.3 ?
C156 C157 C158 . . 118.0(6) ?
C156 C157 C160 . . 123.4(6) ?
C158 C157 C160 . . 118.6(6) ?
C157 C158 C159 . . 120.5(6) ?
C157 C158 H158 . . 119.8 ?
C159 C158 H158 . . 119.8 ?
C154 C159 C158 . . 121.8(6) ?
C154 C159 H159 . . 119.1 ?
C158 C159 H159 . . 119.1 ?
C161 C160 C157 . . 119.5(6) ?
C161 C160 H16C . . 107.5 ?
C157 C160 H16C . . 107.5 ?
C161 C160 H16D . . 107.5 ?
C157 C160 H16D . . 107.5 ?
H16C C160 H16D . . 107.0 ?
C160 C161 C162 . . 114.6(6) ?
C160 C161 H16E . . 108.6 ?
C162 C161 H16E . . 108.6 ?
C160 C161 H16F . . 108.6 ?
C162 C161 H16F . . 108.6 ?
H16E C161 H16F . . 107.6 ?
C163 C162 C161 . . 117.7(7) ?
C163 C162 H16G . . 107.9 ?
C161 C162 H16G . . 107.9 ?
C163 C162 H16H . . 107.9 ?
C161 C162 H16H . . 107.9 ?
H16G C162 H16H . . 107.2 ?
C162 C163 C164 . . 117.5(7) ?
C162 C163 H16I . . 107.9 ?
C164 C163 H16I . . 107.9 ?
C162 C163 H16J . . 107.9 ?
C164 C163 H16J . . 107.9 ?
H16I C163 H16J . . 107.2 ?
C165 C164 C163 . . 118.6(7) ?
C165 C164 H16K . . 107.7 ?
C163 C164 H16K . . 107.7 ?
C165 C164 H16L . . 107.7 ?
C163 C164 H16L . . 107.7 ?
H16K C164 H16L . . 107.1 ?
C166 C165 C164 . . 120.6(8) ?
C166 C165 H16M . . 107.2 ?
C164 C165 H16M . . 107.2 ?
C166 C165 H16N . . 107.2 ?
C164 C165 H16N . . 107.2 ?
H16M C165 H16N . . 106.8 ?
C167 C166 C165 . . 120.2(8) ?
C167 C166 H16O . . 107.3 ?
C165 C166 H16O . . 107.3 ?
C167 C166 H16P . . 107.3 ?
C165 C166 H16P . . 107.3 ?
H16O C166 H16P . . 106.9 ?
C168 C167 C166 . . 121.2(10) ?
C168 C167 H16Q . . 107.0 ?
C166 C167 H16Q . . 107.0 ?
C168 C167 H16R . . 107.0 ?
C166 C167 H16R . . 107.0 ?
H16Q C167 H16R . . 106.8 ?
C167 C168 H16S . . 109.5 ?
C167 C168 H16T . . 109.5 ?
H16S C168 H16T . . 109.5 ?
C167 C168 H16U . . 109.5 ?
H16S C168 H16U . . 109.5 ?
H16T C168 H16U . . 109.5 ?
C170 C169 C174 . . 114.5(5) ?
C170 C169 C190 . . 122.9(5) ?
C174 C169 C190 . . 122.7(5) ?
C169 C170 C171 . . 124.0(5) ?
C169 C170 H170 . . 118.0 ?
C171 C170 H170 . . 118.0 ?
C172 C171 C170 . . 123.2(5) ?
C172 C171 H171 . . 118.4 ?
C170 C171 H171 . . 118.4 ?
C171 C172 C173 . . 115.1(5) ?
C171 C172 C175 . . 121.9(5) ?
C173 C172 C175 . . 122.9(5) ?
N17 C173 C172 . . 125.4(5) ?
N17 C173 C174 . . 113.4(5) ?
C172 C173 C174 . . 121.2(5) ?
N18 C174 C169 . . 125.5(5) ?
N18 C174 C173 . . 112.5(5) ?
C169 C174 C173 . . 122.0(5) ?
C176 C175 C180 . . 117.7(5) ?
C176 C175 C172 . . 120.4(5) ?
C180 C175 C172 . . 121.9(5) ?
C175 C176 C177 . . 120.4(6) ?
C175 C176 H176 . . 119.8 ?
C177 C176 H176 . . 119.8 ?
C178 C177 C176 . . 122.5(6) ?
C178 C177 H177 . . 118.8 ?
C176 C177 H177 . . 118.8 ?
C179 C178 C177 . . 116.0(6) ?
C179 C178 C181 . . 120.4(6) ?
C177 C178 C181 . . 123.6(6) ?
C180 C179 C178 . . 122.3(6) ?
C180 C179 H179 . . 118.8 ?
C178 C179 H179 . . 118.8 ?
C179 C180 C175 . . 121.1(6) ?
C179 C180 H180 . . 119.4 ?
C175 C180 H180 . . 119.4 ?
C182 C181 C178 . . 118.9(6) ?
C182 C181 H18C . . 107.6 ?
C178 C181 H18C . . 107.6 ?
C182 C181 H18D . . 107.6 ?
C178 C181 H18D . . 107.6 ?
H18C C181 H18D . . 107.0 ?
C181 C182 C183 . . 113.6(6) ?
C181 C182 H18E . . 108.9 ?
C183 C182 H18E . . 108.9 ?
C181 C182 H18F . . 108.9 ?
C183 C182 H18F . . 108.9 ?
H18E C182 H18F . . 107.7 ?
C184 C183 C182 . . 115.3(6) ?
C184 C183 H18G . . 108.5 ?
C182 C183 H18G . . 108.5 ?
C184 C183 H18H . . 108.5 ?
C182 C183 H18H . . 108.5 ?
H18G C183 H18H . . 107.5 ?
C183 C184 C185 . . 116.1(6) ?
C183 C184 H18I . . 108.3 ?
C185 C184 H18I . . 108.3 ?
C183 C184 H18J . . 108.3 ?
C185 C184 H18J . . 108.3 ?
H18I C184 H18J . . 107.4 ?
C186 C185 C184 . . 117.2(6) ?
C186 C185 H18K . . 108.0 ?
C184 C185 H18K . . 108.0 ?
C186 C185 H18L . . 108.0 ?
C184 C185 H18L . . 108.0 ?
H18K C185 H18L . . 107.2 ?
C187 C186 C185 . . 117.3(7) ?
C187 C186 H18M . . 108.0 ?
C185 C186 H18M . . 108.0 ?
C187 C186 H18N . . 108.0 ?
C185 C186 H18N . . 108.0 ?
H18M C186 H18N . . 107.2 ?
C186 C187 C188 . . 116.8(8) ?
C186 C187 H18O . . 108.1 ?
C188 C187 H18O . . 108.1 ?
C186 C187 H18P . . 108.1 ?
C188 C187 H18P . . 108.1 ?
H18O C187 H18P . . 107.3 ?
C189 C188 C187 . . 119.2(9) ?
C189 C188 H18Q . . 107.5 ?
C187 C188 H18Q . . 107.5 ?
C189 C188 H18R . . 107.5 ?
C187 C188 H18R . . 107.5 ?
H18Q C188 H18R . . 107.0 ?
C188 C189 H18S . . 109.5 ?
C188 C189 H18T . . 109.5 ?
H18S C189 H18T . . 109.5 ?
C188 C189 H18U . . 109.5 ?
H18S C189 H18U . . 109.5 ?
H18T C189 H18U . . 109.5 ?
C191 C190 C195 . . 115.4(5) ?
C191 C190 C169 . . 122.2(5) ?
C195 C190 C169 . . 122.3(5) ?
C190 C191 C192 . . 123.6(5) ?
C190 C191 H191 . . 118.2 ?
C192 C191 H191 . . 118.2 ?
C193 C192 C191 . . 123.3(5) ?
C193 C192 H192 . . 118.3 ?
C191 C192 H192 . . 118.3 ?
C192 C193 C194 . . 114.6(5) ?
C192 C193 C196 . . 122.6(5) ?
C194 C193 C196 . . 122.9(4) ?
N19 C194 C195 . . 113.4(5) ?
N19 C194 C193 . . 124.6(4) ?
C195 C194 C193 . . 122.1(5) ?
N20 C195 C190 . . 126.0(5) ?
N20 C195 C194 . . 113.0(4) ?
C190 C195 C194 . . 121.0(5) ?
C201 C196 C197 . . 116.6(5) ?
C201 C196 C193 . . 120.8(4) ?
C197 C196 C193 . . 122.5(5) ?
C198 C197 C196 . . 121.4(5) ?
C198 C197 H197 . . 119.3 ?
C196 C197 H197 . . 119.3 ?
C199 C198 C197 . . 121.5(5) ?
C199 C198 H198 . . 119.3 ?
C197 C198 H198 . . 119.3 ?
C198 C199 C200 . . 116.8(5) ?
C198 C199 C202 . . 121.1(5) ?
C200 C199 C202 . . 122.0(6) ?
C201 C200 C199 . . 121.8(5) ?
C201 C200 H200 . . 119.1 ?
C199 C200 H200 . . 119.1 ?
C200 C201 C196 . . 121.8(5) ?
C200 C201 H201 . . 119.1 ?
C196 C201 H201 . . 119.1 ?
C203 C202 C199 . . 116.6(5) ?
C203 C202 H20C . . 108.1 ?
C199 C202 H20C . . 108.1 ?
C203 C202 H20D . . 108.1 ?
C199 C202 H20D . . 108.1 ?
H20C C202 H20D . . 107.3 ?
C202 C203 C204 . . 112.9(6) ?
C202 C203 H20E . . 109.0 ?
C204 C203 H20E . . 109.0 ?
C202 C203 H20F . . 109.0 ?
C204 C203 H20F . . 109.0 ?
H20E C203 H20F . . 107.8 ?
C205 C204 C203 . . 116.9(6) ?
C205 C204 H20G . . 108.1 ?
C203 C204 H20G . . 108.1 ?
C205 C204 H20H . . 108.1 ?
C203 C204 H20H . . 108.1 ?
H20G C204 H20H . . 107.3 ?
C204 C205 C206 . . 115.0(6) ?
C204 C205 H20I . . 108.5 ?
C206 C205 H20I . . 108.5 ?
C204 C205 H20J . . 108.5 ?
C206 C205 H20J . . 108.5 ?
H20I C205 H20J . . 107.5 ?
C207 C206 C205 . . 116.8(6) ?
C207 C206 H20K . . 108.1 ?
C205 C206 H20K . . 108.1 ?
C207 C206 H20L . . 108.1 ?
C205 C206 H20L . . 108.1 ?
H20K C206 H20L . . 107.3 ?
C206 C207 C208 . . 116.6(7) ?
C206 C207 H20M . . 108.1 ?
C208 C207 H20M . . 108.1 ?
C206 C207 H20N . . 108.1 ?
C208 C207 H20N . . 108.1 ?
H20M C207 H20N . . 107.3 ?
C209 C208 C207 . . 117.0(7) ?
C209 C208 H20O . . 108.0 ?
C207 C208 H20O . . 108.0 ?
C209 C208 H20P . . 108.0 ?
C207 C208 H20P . . 108.0 ?
H20O C208 H20P . . 107.3 ?
C208 C209 C210 . . 116.6(8) ?
C208 C209 H20Q . . 108.1 ?
C210 C209 H20Q . . 108.1 ?
C208 C209 H20R . . 108.1 ?
C210 C209 H20R . . 108.1 ?
H20Q C209 H20R . . 107.3 ?
C209 C210 H21D . . 109.5 ?
C209 C210 H21E . . 109.5 ?
H21D C210 H21E . . 109.5 ?
C209 C210 H21F . . 109.5 ?
H21D C210 H21F . . 109.5 ?
H21E C210 H21F . . 109.5 ?
C5 N1 S1 . . 106.2(4) ?
C6 N2 S1 . . 106.5(4) ?
C27 N3 S2 . . 106.0(3) ?
C26 N4 S2 . . 106.7(3) ?
C47 N5 S3 . . 106.2(3) ?
C48 N6 S3 . . 106.7(3) ?
C68 N7 S4 . . 106.3(4) ?
C69 N8 S4 . . 105.6(4) ?
C89 N9 S5 . . 106.5(3) ?
C90 N10 S5 . . 106.4(4) ?
C111 N11 S6 . . 106.0(3) ?
C110 N12 S6 . . 107.4(3) ?
C131 N13 S7 . . 106.9(3) ?
C132 N14 S7 . . 106.6(3) ?
C152 N15 S8 . . 106.2(4) ?
C153 N16 S8 . . 106.4(4) ?
C173 N17 S9 . . 106.5(3) ?
C174 N18 S9 . . 106.6(4) ?
C194 N19 S10 . . 105.7(3) ?
C195 N20 S10 . . 106.3(3) ?
N2 S1 N1 . . 101.6(3) ?
N4 S2 N3 . . 101.2(2) ?
N6 S3 N5 . . 101.1(2) ?
N7 S4 N8 . . 101.5(3) ?
N10 S5 N9 . . 101.1(2) ?
N12 S6 N11 . . 101.4(2) ?
N13 S7 N14 . . 100.9(2) ?
N15 S8 N16 . . 101.6(3) ?
N18 S9 N17 . . 101.0(2) ?
N19 S10 N20 . . 101.6(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.376(7) ?
C1 C6 . 1.432(7) ?
C1 C22 . 1.473(6) ?
C2 C3 . 1.405(6) ?
C2 H2 . 0.93 ?
C3 C4 . 1.378(7) ?
C3 H3 . 0.93 ?
C4 C5 . 1.435(7) ?
C4 C7 . 1.473(6) ?
C5 N1 . 1.361(6) ?
C5 C6 . 1.428(6) ?
C6 N2 . 1.355(6) ?
C7 C12 . 1.378(7) ?
C7 C8 . 1.397(7) ?
C8 C9 . 1.383(6) ?
C8 H8 . 0.93 ?
C9 C10 . 1.384(8) ?
C9 H9 . 0.93 ?
C10 C11 . 1.363(7) ?
C10 C13 . 1.508(7) ?
C11 C12 . 1.375(7) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
C13 C14 . 1.488(7) ?
C13 H13A . 0.97 ?
C13 H13B . 0.97 ?
C14 C15 . 1.508(7) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 C16 . 1.478(8) ?
C15 H15A . 0.97 ?
C15 H15B . 0.97 ?
C16 C17 . 1.504(7) ?
C16 H16A . 0.97 ?
C16 H16B . 0.97 ?
C17 C18 . 1.468(8) ?
C17 H17A . 0.97 ?
C17 H17B . 0.97 ?
C18 C19 . 1.480(7) ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C19 C20 . 1.490(9) ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C20 C21 . 1.456(8) ?
C20 H20A . 0.97 ?
C20 H20B . 0.97 ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 C23 . 1.372(6) ?
C22 C27 . 1.431(6) ?
C23 C24 . 1.410(6) ?
C23 H23 . 0.93 ?
C24 C25 . 1.364(6) ?
C24 H24 . 0.93 ?
C25 C26 . 1.439(7) ?
C25 C28 . 1.478(6) ?
C26 N4 . 1.354(6) ?
C26 C27 . 1.429(6) ?
C27 N3 . 1.358(6) ?
C28 C29 . 1.391(7) ?
C28 C33 . 1.394(6) ?
C29 C30 . 1.377(7) ?
C29 H29 . 0.93 ?
C30 C31 . 1.383(7) ?
C30 H30 . 0.93 ?
C31 C32 . 1.379(7) ?
C31 C34 . 1.501(7) ?
C32 C33 . 1.371(6) ?
C32 H32 . 0.93 ?
C33 H33 . 0.93 ?
C34 C35 . 1.495(8) ?
C34 H34A . 0.97 ?
C34 H34B . 0.97 ?
C35 C36 . 1.527(7) ?
C35 H35A . 0.97 ?
C35 H35B . 0.97 ?
C36 C37 . 1.472(8) ?
C36 H36A . 0.97 ?
C36 H36B . 0.97 ?
C37 C38 . 1.503(7) ?
C37 H37A . 0.97 ?
C37 H37B . 0.97 ?
C38 C39 . 1.486(8) ?
C38 H38A . 0.97 ?
C38 H38B . 0.97 ?
C39 C40 . 1.496(8) ?
C39 H39A . 0.97 ?
C39 H39B . 0.97 ?
C40 C41 . 1.501(9) ?
C40 H40A . 0.97 ?
C40 H40B . 0.97 ?
C41 C42 . 1.482(9) ?
C41 H41A . 0.97 ?
C41 H41B . 0.97 ?
C42 H42A . 0.96 ?
C42 H42B . 0.96 ?
C42 H42C . 0.96 ?
C43 C44 . 1.367(6) ?
C43 C48 . 1.433(6) ?
C43 C64 . 1.462(6) ?
C44 C45 . 1.402(6) ?
C44 H44 . 0.93 ?
C45 C46 . 1.381(6) ?
C45 H45 . 0.93 ?
C46 C47 . 1.427(7) ?
C46 C49 . 1.465(6) ?
C47 N5 . 1.350(6) ?
C47 C48 . 1.428(6) ?
C48 N6 . 1.355(6) ?
C49 C50 . 1.390(7) ?
C49 C54 . 1.392(6) ?
C50 C51 . 1.377(7) ?
C50 H50 . 0.93 ?
C51 C52 . 1.379(7) ?
C51 H51 . 0.93 ?
C52 C53 . 1.390(7) ?
C52 C55 . 1.499(7) ?
C53 C54 . 1.365(6) ?
C53 H53 . 0.93 ?
C54 H54 . 0.93 ?
C55 C56 . 1.493(8) ?
C55 H55A . 0.97 ?
C55 H55B . 0.97 ?
C56 C57 . 1.511(7) ?
C56 H56A . 0.97 ?
C56 H56B . 0.97 ?
C57 C58 . 1.472(8) ?
C57 H57A . 0.97 ?
C57 H57B . 0.97 ?
C58 C59 . 1.511(7) ?
C58 H58A . 0.97 ?
C58 H58B . 0.97 ?
C59 C60 . 1.496(8) ?
C59 H59A . 0.97 ?
C59 H59B . 0.97 ?
C60 C61 . 1.502(8) ?
C60 H60A . 0.97 ?
C60 H60B . 0.97 ?
C61 C62 . 1.479(9) ?
C61 H61A . 0.97 ?
C61 H61B . 0.97 ?
C62 C63 . 1.470(9) ?
C62 H62A . 0.97 ?
C62 H62B . 0.97 ?
C63 H63A . 0.96 ?
C63 H63B . 0.96 ?
C63 H63C . 0.96 ?
C64 C65 . 1.365(7) ?
C64 C69 . 1.436(7) ?
C65 C66 . 1.412(6) ?
C65 H65 . 0.93 ?
C66 C67 . 1.360(7) ?
C66 H66 . 0.93 ?
C67 C68 . 1.441(7) ?
C67 C70 . 1.481(6) ?
C68 N7 . 1.352(7) ?
C68 C69 . 1.426(7) ?
C69 N8 . 1.353(6) ?
C70 C75 . 1.381(7) ?
C70 C71 . 1.386(7) ?
C71 C72 . 1.384(6) ?
C71 H71 . 0.93 ?
C72 C73 . 1.383(8) ?
C72 H72 . 0.93 ?
C73 C74 . 1.372(8) ?
C73 C76 . 1.500(7) ?
C74 C75 . 1.374(7) ?
C74 H74 . 0.93 ?
C75 H75 . 0.93 ?
C76 C77 . 1.489(7) ?
C76 H76A . 0.97 ?
C76 H76B . 0.97 ?
C77 C78 . 1.510(7) ?
C77 H77A . 0.97 ?
C77 H77B . 0.97 ?
C78 C79 . 1.473(8) ?
C78 H78A . 0.97 ?
C78 H78B . 0.97 ?
C79 C80 . 1.499(7) ?
C79 H79A . 0.97 ?
C79 H79B . 0.97 ?
C80 C81 . 1.487(9) ?
C80 H80A . 0.97 ?
C80 H80B . 0.97 ?
C81 C82 . 1.482(8) ?
C81 H81A . 0.97 ?
C81 H81B . 0.97 ?
C82 C83 . 1.465(9) ?
C82 H82A . 0.97 ?
C82 H82B . 0.97 ?
C83 C84 . 1.465(8) ?
C83 H83A . 0.97 ?
C83 H83B . 0.97 ?
C84 H84A . 0.96 ?
C84 H84B . 0.96 ?
C84 H84C . 0.96 ?
C85 C86 . 1.368(7) ?
C85 C90 . 1.434(7) ?
C85 C91 . 1.466(6) ?
C86 C87 . 1.406(6) ?
C86 H86 . 0.93 ?
C87 C88 . 1.377(7) ?
C87 H87 . 0.93 ?
C88 C89 . 1.418(7) ?
C88 C106 . 1.475(6) ?
C89 N9 . 1.345(6) ?
C89 C90 . 1.427(6) ?
C90 N10 . 1.336(7) ?
C91 C92 . 1.389(7) ?
C91 C96 . 1.390(7) ?
C92 C93 . 1.367(6) ?
C92 H92 . 0.93 ?
C93 C94 . 1.383(7) ?
C93 H93 . 0.93 ?
C94 C95 . 1.366(7) ?
C94 C97 . 1.519(6) ?
C95 C96 . 1.382(6) ?
C95 H95 . 0.93 ?
C96 H96 . 0.93 ?
C97 C98 . 1.486(7) ?
C97 H97A . 0.97 ?
C97 H97B . 0.97 ?
C98 C99 . 1.513(7) ?
C98 H98A . 0.97 ?
C98 H98B . 0.97 ?
C99 C100 . 1.488(8) ?
C99 H99A . 0.97 ?
C99 H99B . 0.97 ?
C100 C101 . 1.512(7) ?
C100 H10A . 0.97 ?
C100 H10B . 0.97 ?
C101 C102 . 1.495(8) ?
C101 H10C . 0.97 ?
C101 H10D . 0.97 ?
C102 C103 . 1.504(8) ?
C102 H10E . 0.97 ?
C102 H10F . 0.97 ?
C103 C104 . 1.491(10) ?
C103 H10G . 0.97 ?
C103 H10H . 0.97 ?
C104 C105 . 1.464(9) ?
C104 H10I . 0.97 ?
C104 H10J . 0.97 ?
C105 H10K . 0.96 ?
C105 H10L . 0.96 ?
C105 H10M . 0.96 ?
C106 C107 . 1.373(6) ?
C106 C111 . 1.436(6) ?
C107 C108 . 1.411(6) ?
C107 H107 . 0.93 ?
C108 C109 . 1.379(6) ?
C108 H108 . 0.93 ?
C109 C110 . 1.428(7) ?
C109 C112 . 1.483(6) ?
C110 N12 . 1.357(6) ?
C110 C111 . 1.444(6) ?
C111 N11 . 1.357(6) ?
C112 C113 . 1.385(6) ?
C112 C117 . 1.401(6) ?
C113 C114 . 1.380(6) ?
C113 H113 . 0.93 ?
C114 C115 . 1.378(7) ?
C114 H114 . 0.93 ?
C115 C116 . 1.372(7) ?
C115 C118 . 1.506(7) ?
C116 C117 . 1.378(6) ?
C116 H116 . 0.93 ?
C117 H117 . 0.93 ?
C118 C119 . 1.489(8) ?
C118 H11A . 0.97 ?
C118 H11B . 0.97 ?
C119 C120 . 1.517(7) ?
C119 H11C . 0.97 ?
C119 H11D . 0.97 ?
C120 C121 . 1.485(8) ?
C120 H12A . 0.97 ?
C120 H12B . 0.97 ?
C121 C122 . 1.512(7) ?
C121 H12C . 0.97 ?
C121 H12D . 0.97 ?
C122 C123 . 1.494(8) ?
C122 H12E . 0.97 ?
C122 H12F . 0.97 ?
C123 C124 . 1.483(8) ?
C123 H12G . 0.97 ?
C123 H12H . 0.97 ?
C124 C125 . 1.482(9) ?
C124 H12I . 0.97 ?
C124 H12J . 0.97 ?
C125 C126 . 1.464(9) ?
C125 H12K . 0.97 ?
C125 H12L . 0.97 ?
C126 H12M . 0.96 ?
C126 H12N . 0.96 ?
C126 H12O . 0.96 ?
C127 C128 . 1.378(7) ?
C127 C132 . 1.435(7) ?
C127 C148 . 1.486(6) ?
C128 C129 . 1.404(6) ?
C128 H128 . 0.93 ?
C129 C130 . 1.374(6) ?
C129 H129 . 0.93 ?
C130 C131 . 1.431(7) ?
C130 C133 . 1.482(6) ?
C131 N13 . 1.341(6) ?
C131 C132 . 1.423(6) ?
C132 N14 . 1.355(6) ?
C133 C134 . 1.381(6) ?
C133 C138 . 1.386(6) ?
C134 C135 . 1.377(6) ?
C134 H134 . 0.93 ?
C135 C136 . 1.367(7) ?
C135 H135 . 0.93 ?
C136 C137 . 1.380(7) ?
C136 C139 . 1.508(7) ?
C137 C138 . 1.367(6) ?
C137 H137 . 0.93 ?
C138 H138 . 0.93 ?
C139 C140 . 1.499(8) ?
C139 H13C . 0.97 ?
C139 H13D . 0.97 ?
C140 C141 . 1.523(7) ?
C140 H14C . 0.97 ?
C140 H14D . 0.97 ?
C141 C142 . 1.488(8) ?
C141 H14E . 0.97 ?
C141 H14F . 0.97 ?
C142 C143 . 1.522(7) ?
C142 H14G . 0.97 ?
C142 H14H . 0.97 ?
C143 C144 . 1.476(8) ?
C143 H14I . 0.97 ?
C143 H14J . 0.97 ?
C144 C145 . 1.489(8) ?
C144 H14K . 0.97 ?
C144 H14L . 0.97 ?
C145 C146 . 1.475(9) ?
C145 H14M . 0.97 ?
C145 H14N . 0.97 ?
C146 C147 . 1.456(9) ?
C146 H14O . 0.97 ?
C146 H14P . 0.97 ?
C147 H14Q . 0.96 ?
C147 H14R . 0.96 ?
C147 H14S . 0.96 ?
C148 C149 . 1.368(7) ?
C148 C153 . 1.442(7) ?
C149 C150 . 1.390(6) ?
C149 H149 . 0.93 ?
C150 C151 . 1.371(7) ?
C150 H150 . 0.93 ?
C151 C152 . 1.433(7) ?
C151 C154 . 1.478(6) ?
C152 N15 . 1.358(6) ?
C152 C153 . 1.436(6) ?
C153 N16 . 1.353(6) ?
C154 C159 . 1.382(7) ?
C154 C155 . 1.386(7) ?
C155 C156 . 1.380(7) ?
C155 H155 . 0.93 ?
C156 C157 . 1.374(8) ?
C156 H156 . 0.93 ?
C157 C158 . 1.385(8) ?
C157 C160 . 1.514(7) ?
C158 C159 . 1.387(7) ?
C158 H158 . 0.93 ?
C159 H159 . 0.93 ?
C160 C161 . 1.456(8) ?
C160 H16C . 0.97 ?
C160 H16D . 0.97 ?
C161 C162 . 1.505(7) ?
C161 H16E . 0.97 ?
C161 H16F . 0.97 ?
C162 C163 . 1.473(8) ?
C162 H16G . 0.97 ?
C162 H16H . 0.97 ?
C163 C164 . 1.489(8) ?
C163 H16I . 0.97 ?
C163 H16J . 0.97 ?
C164 C165 . 1.466(9) ?
C164 H16K . 0.97 ?
C164 H16L . 0.97 ?
C165 C166 . 1.451(8) ?
C165 H16M . 0.97 ?
C165 H16N . 0.97 ?
C166 C167 . 1.446(10) ?
C166 H16O . 0.97 ?
C166 H16P . 0.97 ?
C167 C168 . 1.417(9) ?
C167 H16Q . 0.97 ?
C167 H16R . 0.97 ?
C168 H16S . 0.96 ?
C168 H16T . 0.96 ?
C168 H16U . 0.96 ?
C169 C170 . 1.375(7) ?
C169 C174 . 1.421(7) ?
C169 C190 . 1.473(6) ?
C170 C171 . 1.402(6) ?
C170 H170 . 0.93 ?
C171 C172 . 1.372(7) ?
C171 H171 . 0.93 ?
C172 C173 . 1.427(7) ?
C172 C175 . 1.466(6) ?
C173 N17 . 1.347(6) ?
C173 C174 . 1.431(6) ?
C174 N18 . 1.360(6) ?
C175 C176 . 1.379(7) ?
C175 C180 . 1.383(7) ?
C176 C177 . 1.387(7) ?
C176 H176 . 0.93 ?
C177 C178 . 1.384(8) ?
C177 H177 . 0.93 ?
C178 C179 . 1.380(8) ?
C178 C181 . 1.498(7) ?
C179 C180 . 1.376(6) ?
C179 H179 . 0.93 ?
C180 H180 . 0.93 ?
C181 C182 . 1.484(8) ?
C181 H18C . 0.97 ?
C181 H18D . 0.97 ?
C182 C183 . 1.508(7) ?
C182 H18E . 0.97 ?
C182 H18F . 0.97 ?
C183 C184 . 1.478(8) ?
C183 H18G . 0.97 ?
C183 H18H . 0.97 ?
C184 C185 . 1.510(7) ?
C184 H18I . 0.97 ?
C184 H18J . 0.97 ?
C185 C186 . 1.487(8) ?
C185 H18K . 0.97 ?
C185 H18L . 0.97 ?
C186 C187 . 1.483(8) ?
C186 H18M . 0.97 ?
C186 H18N . 0.97 ?
C187 C188 . 1.485(10) ?
C187 H18O . 0.97 ?
C187 H18P . 0.97 ?
C188 C189 . 1.422(9) ?
C188 H18Q . 0.97 ?
C188 H18R . 0.97 ?
C189 H18S . 0.96 ?
C189 H18T . 0.96 ?
C189 H18U . 0.96 ?
C190 C191 . 1.371(7) ?
C190 C195 . 1.427(6) ?
C191 C192 . 1.418(6) ?
C191 H191 . 0.93 ?
C192 C193 . 1.371(6) ?
C192 H192 . 0.93 ?
C193 C194 . 1.441(7) ?
C193 C196 . 1.458(6) ?
C194 N19 . 1.358(6) ?
C194 C195 . 1.432(6) ?
C195 N20 . 1.345(6) ?
C196 C201 . 1.384(6) ?
C196 C197 . 1.388(6) ?
C197 C198 . 1.386(6) ?
C197 H197 . 0.93 ?
C198 C199 . 1.378(7) ?
C198 H198 . 0.93 ?
C199 C200 . 1.386(7) ?
C199 C202 . 1.497(7) ?
C200 C201 . 1.368(6) ?
C200 H200 . 0.93 ?
C201 H201 . 0.93 ?
C202 C203 . 1.495(8) ?
C202 H20C . 0.97 ?
C202 H20D . 0.97 ?
C203 C204 . 1.510(7) ?
C203 H20E . 0.97 ?
C203 H20F . 0.97 ?
C204 C205 . 1.484(8) ?
C204 H20G . 0.97 ?
C204 H20H . 0.97 ?
C205 C206 . 1.516(7) ?
C205 H20I . 0.97 ?
C205 H20J . 0.97 ?
C206 C207 . 1.463(8) ?
C206 H20K . 0.97 ?
C206 H20L . 0.97 ?
C207 C208 . 1.508(8) ?
C207 H20M . 0.97 ?
C207 H20N . 0.97 ?
C208 C209 . 1.474(9) ?
C208 H20O . 0.97 ?
C208 H20P . 0.97 ?
C209 C210 . 1.496(9) ?
C209 H20Q . 0.97 ?
C209 H20R . 0.97 ?
C210 H21D . 0.96 ?
C210 H21E . 0.96 ?
C210 H21F . 0.96 ?
N1 S1 . 1.604(5) ?
N2 S1 . 1.601(4) ?
N3 S2 . 1.613(4) ?
N4 S2 . 1.608(4) ?
N5 S3 . 1.610(4) ?
N6 S3 . 1.607(4) ?
N7 S4 . 1.608(5) ?
N8 S4 . 1.615(4) ?
N9 S5 . 1.606(4) ?
N10 S5 . 1.600(5) ?
N11 S6 . 1.615(4) ?
N12 S6 . 1.599(4) ?
N13 S7 . 1.601(4) ?
N14 S7 . 1.600(4) ?
N15 S8 . 1.606(5) ?
N16 S8 . 1.608(4) ?
N17 S9 . 1.613(4) ?
N18 S9 . 1.608(4) ?
N19 S10 . 1.608(4) ?
N20 S10 . 1.614(4) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 1.1(7) ?
C22 C1 C2 C3 . . . . -179.8(4) ?
C1 C2 C3 C4 . . . . -1.2(8) ?
C2 C3 C4 C5 . . . . 0.3(7) ?
C2 C3 C4 C7 . . . . 179.5(4) ?
C3 C4 C5 N1 . . . . -179.7(5) ?
C7 C4 C5 N1 . . . . 1.2(8) ?
C3 C4 C5 C6 . . . . 0.5(7) ?
C7 C4 C5 C6 . . . . -178.7(4) ?
N1 C5 C6 N2 . . . . -0.6(6) ?
C4 C5 C6 N2 . . . . 179.3(5) ?
N1 C5 C6 C1 . . . . 179.7(4) ?
C4 C5 C6 C1 . . . . -0.5(7) ?
C2 C1 C6 N2 . . . . 179.9(5) ?
C22 C1 C6 N2 . . . . 0.8(8) ?
C2 C1 C6 C5 . . . . -0.4(7) ?
C22 C1 C6 C5 . . . . -179.4(4) ?
C3 C4 C7 C12 . . . . 144.6(5) ?
C5 C4 C7 C12 . . . . -36.3(7) ?
C3 C4 C7 C8 . . . . -34.0(7) ?
C5 C4 C7 C8 . . . . 145.1(5) ?
C12 C7 C8 C9 . . . . -0.6(8) ?
C4 C7 C8 C9 . . . . 178.1(5) ?
C7 C8 C9 C10 . . . . 0.7(8) ?
C8 C9 C10 C11 . . . . -0.5(9) ?
C8 C9 C10 C13 . . . . 178.5(5) ?
C9 C10 C11 C12 . . . . 0.2(9) ?
C13 C10 C11 C12 . . . . -178.8(5) ?
C10 C11 C12 C7 . . . . -0.1(8) ?
C8 C7 C12 C11 . . . . 0.2(8) ?
C4 C7 C12 C11 . . . . -178.4(5) ?
C11 C10 C13 C14 . . . . 161.4(6) ?
C9 C10 C13 C14 . . . . -17.6(9) ?
C10 C13 C14 C15 . . . . -177.5(5) ?
C13 C14 C15 C16 . . . . -177.7(6) ?
C14 C15 C16 C17 . . . . -179.9(6) ?
C15 C16 C17 C18 . . . . -175.5(7) ?
C16 C17 C18 C19 . . . . -179.3(6) ?
C17 C18 C19 C20 . . . . 178.8(7) ?
C18 C19 C20 C21 . . . . -179.2(8) ?
C2 C1 C22 C23 . . . . 142.3(5) ?
C6 C1 C22 C23 . . . . -38.7(7) ?
C2 C1 C22 C27 . . . . -38.6(7) ?
C6 C1 C22 C27 . . . . 140.4(5) ?
C27 C22 C23 C24 . . . . -1.0(7) ?
C1 C22 C23 C24 . . . . 178.2(4) ?
C22 C23 C24 C25 . . . . 0.5(8) ?
C23 C24 C25 C26 . . . . -0.3(7) ?
C23 C24 C25 C28 . . . . -178.7(5) ?
C24 C25 C26 N4 . . . . 178.4(5) ?
C28 C25 C26 N4 . . . . -3.2(8) ?
C24 C25 C26 C27 . . . . 0.7(7) ?
C28 C25 C26 C27 . . . . 179.1(4) ?
N4 C26 C27 N3 . . . . 0.9(6) ?
C25 C26 C27 N3 . . . . 178.8(4) ?
N4 C26 C27 C22 . . . . -179.2(4) ?
C25 C26 C27 C22 . . . . -1.3(7) ?
C23 C22 C27 N3 . . . . -178.7(5) ?
C1 C22 C27 N3 . . . . 2.1(8) ?
C23 C22 C27 C26 . . . . 1.4(7) ?
C1 C22 C27 C26 . . . . -177.8(5) ?
C24 C25 C28 C29 . . . . -35.2(8) ?
C26 C25 C28 C29 . . . . 146.5(6) ?
C24 C25 C28 C33 . . . . 142.3(6) ?
C26 C25 C28 C33 . . . . -36.0(8) ?
C33 C28 C29 C30 . . . . -1.0(9) ?
C25 C28 C29 C30 . . . . 176.6(6) ?
C28 C29 C30 C31 . . . . -0.9(10) ?
C29 C30 C31 C32 . . . . 1.9(10) ?
C29 C30 C31 C34 . . . . 179.7(6) ?
C30 C31 C32 C33 . . . . -1.2(10) ?
C34 C31 C32 C33 . . . . -179.0(6) ?
C31 C32 C33 C28 . . . . -0.6(9) ?
C29 C28 C33 C32 . . . . 1.7(9) ?
C25 C28 C33 C32 . . . . -175.9(5) ?
C32 C31 C34 C35 . . . . -60.2(8) ?
C30 C31 C34 C35 . . . . 122.1(7) ?
C31 C34 C35 C36 . . . . 178.2(5) ?
C34 C35 C36 C37 . . . . -178.6(6) ?
C35 C36 C37 C38 . . . . -179.9(5) ?
C36 C37 C38 C39 . . . . -178.5(6) ?
C37 C38 C39 C40 . . . . 178.0(6) ?
C38 C39 C40 C41 . . . . -179.3(7) ?
C39 C40 C41 C42 . . . . 178.8(7) ?
C48 C43 C44 C45 . . . . 0.8(8) ?
C64 C43 C44 C45 . . . . -179.8(5) ?
C43 C44 C45 C46 . . . . 0.6(8) ?
C44 C45 C46 C47 . . . . -1.2(7) ?
C44 C45 C46 C49 . . . . 178.3(5) ?
C45 C46 C47 N5 . . . . -178.0(5) ?
C49 C46 C47 N5 . . . . 2.5(8) ?
C45 C46 C47 C48 . . . . 0.5(7) ?
C49 C46 C47 C48 . . . . -179.0(4) ?
N5 C47 C48 N6 . . . . -0.9(6) ?
C46 C47 C48 N6 . . . . -179.6(4) ?
N5 C47 C48 C43 . . . . 179.5(4) ?
C46 C47 C48 C43 . . . . 0.8(7) ?
C44 C43 C48 N6 . . . . 179.0(5) ?
C64 C43 C48 N6 . . . . -0.4(8) ?
C44 C43 C48 C47 . . . . -1.4(7) ?
C64 C43 C48 C47 . . . . 179.1(5) ?
C45 C46 C49 C50 . . . . 35.9(8) ?
C47 C46 C49 C50 . . . . -144.6(6) ?
C45 C46 C49 C54 . . . . -142.3(6) ?
C47 C46 C49 C54 . . . . 37.2(8) ?
C54 C49 C50 C51 . . . . 0.2(9) ?
C46 C49 C50 C51 . . . . -178.0(6) ?
C49 C50 C51 C52 . . . . 1.2(10) ?
C50 C51 C52 C53 . . . . -1.9(10) ?
C50 C51 C52 C55 . . . . 179.8(6) ?
C51 C52 C53 C54 . . . . 1.3(9) ?
C55 C52 C53 C54 . . . . 179.6(6) ?
C52 C53 C54 C49 . . . . 0.0(9) ?
C50 C49 C54 C53 . . . . -0.8(9) ?
C46 C49 C54 C53 . . . . 177.4(5) ?
C51 C52 C55 C56 . . . . -119.2(7) ?
C53 C52 C55 C56 . . . . 62.6(8) ?
C52 C55 C56 C57 . . . . -178.4(5) ?
C55 C56 C57 C58 . . . . -179.4(6) ?
C56 C57 C58 C59 . . . . -179.8(6) ?
C57 C58 C59 C60 . . . . 177.7(6) ?
C58 C59 C60 C61 . . . . -179.0(6) ?
C59 C60 C61 C62 . . . . 178.4(7) ?
C60 C61 C62 C63 . . . . -179.3(8) ?
C44 C43 C64 C65 . . . . -142.0(6) ?
C48 C43 C64 C65 . . . . 37.4(7) ?
C44 C43 C64 C69 . . . . 39.3(7) ?
C48 C43 C64 C69 . . . . -141.4(5) ?
C69 C64 C65 C66 . . . . -2.3(7) ?
C43 C64 C65 C66 . . . . 178.8(4) ?
C64 C65 C66 C67 . . . . 1.6(8) ?
C65 C66 C67 C68 . . . . 0.4(7) ?
C65 C66 C67 C70 . . . . -179.2(4) ?
C66 C67 C68 N7 . . . . 178.8(5) ?
C70 C67 C68 N7 . . . . -1.6(8) ?
C66 C67 C68 C69 . . . . -1.5(7) ?
C70 C67 C68 C69 . . . . 178.1(4) ?
N7 C68 C69 N8 . . . . 0.8(6) ?
C67 C68 C69 N8 . . . . -179.0(5) ?
N7 C68 C69 C64 . . . . -179.5(4) ?
C67 C68 C69 C64 . . . . 0.8(7) ?
C65 C64 C69 N8 . . . . -179.2(5) ?
C43 C64 C69 N8 . . . . -0.3(8) ?
C65 C64 C69 C68 . . . . 1.2(7) ?
C43 C64 C69 C68 . . . . -180.0(4) ?
C66 C67 C70 C75 . . . . -144.0(6) ?
C68 C67 C70 C75 . . . . 36.5(7) ?
C66 C67 C70 C71 . . . . 34.6(7) ?
C68 C67 C70 C71 . . . . -144.9(5) ?
C75 C70 C71 C72 . . . . -0.1(8) ?
C67 C70 C71 C72 . . . . -178.8(5) ?
C70 C71 C72 C73 . . . . -0.1(9) ?
C71 C72 C73 C74 . . . . 0.7(9) ?
C71 C72 C73 C76 . . . . -179.6(5) ?
C72 C73 C74 C75 . . . . -1.1(9) ?
C76 C73 C74 C75 . . . . 179.2(5) ?
C73 C74 C75 C70 . . . . 0.9(8) ?
C71 C70 C75 C74 . . . . -0.3(8) ?
C67 C70 C75 C74 . . . . 178.3(5) ?
C74 C73 C76 C77 . . . . -159.8(6) ?
C72 C73 C76 C77 . . . . 20.5(9) ?
C73 C76 C77 C78 . . . . 177.4(5) ?
C76 C77 C78 C79 . . . . 178.6(6) ?
C77 C78 C79 C80 . . . . -179.8(6) ?
C78 C79 C80 C81 . . . . 175.4(7) ?
C79 C80 C81 C82 . . . . 179.9(7) ?
C80 C81 C82 C83 . . . . -179.7(8) ?
C81 C82 C83 C84 . . . . 179.4(7) ?
C90 C85 C86 C87 . . . . -0.2(7) ?
C91 C85 C86 C87 . . . . -179.9(4) ?
C85 C86 C87 C88 . . . . -0.4(8) ?
C86 C87 C88 C89 . . . . -0.2(7) ?
C86 C87 C88 C106 . . . . 179.7(4) ?
C87 C88 C89 N9 . . . . 179.4(5) ?
C106 C88 C89 N9 . . . . -0.6(8) ?
C87 C88 C89 C90 . . . . 1.4(7) ?
C106 C88 C89 C90 . . . . -178.6(4) ?
N9 C89 C90 N10 . . . . 0.7(6) ?
C88 C89 C90 N10 . . . . 179.0(4) ?
N9 C89 C90 C85 . . . . 179.8(5) ?
C88 C89 C90 C85 . . . . -2.0(7) ?
C86 C85 C90 N10 . . . . -179.7(5) ?
C91 C85 C90 N10 . . . . 0.0(8) ?
C86 C85 C90 C89 . . . . 1.3(7) ?
C91 C85 C90 C89 . . . . -178.9(4) ?
C86 C85 C91 C92 . . . . 143.1(5) ?
C90 C85 C91 C92 . . . . -36.7(7) ?
C86 C85 C91 C96 . . . . -35.0(7) ?
C90 C85 C91 C96 . . . . 145.3(5) ?
C96 C91 C92 C93 . . . . -0.6(8) ?
C85 C91 C92 C93 . . . . -178.7(5) ?
C91 C92 C93 C94 . . . . 0.2(8) ?
C92 C93 C94 C95 . . . . 0.3(8) ?
C92 C93 C94 C97 . . . . -178.9(5) ?
C93 C94 C95 C96 . . . . -0.4(9) ?
C97 C94 C95 C96 . . . . 178.7(5) ?
C94 C95 C96 C91 . . . . 0.0(9) ?
C92 C91 C96 C95 . . . . 0.5(8) ?
C85 C91 C96 C95 . . . . 178.7(5) ?
C95 C94 C97 C98 . . . . -15.5(9) ?
C93 C94 C97 C98 . . . . 163.7(6) ?
C94 C97 C98 C99 . . . . -176.3(5) ?
C97 C98 C99 C100 . . . . -175.2(6) ?
C98 C99 C100 C101 . . . . -179.9(6) ?
C99 C100 C101 C102 . . . . -174.7(6) ?
C100 C101 C102 C103 . . . . 179.5(6) ?
C101 C102 C103 C104 . . . . -179.4(7) ?
C102 C103 C104 C105 . . . . -178.9(7) ?
C87 C88 C106 C107 . . . . 143.8(5) ?
C89 C88 C106 C107 . . . . -36.3(7) ?
C87 C88 C106 C111 . . . . -38.8(7) ?
C89 C88 C106 C111 . . . . 141.2(5) ?
C111 C106 C107 C108 . . . . -1.0(7) ?
C88 C106 C107 C108 . . . . 176.6(4) ?
C106 C107 C108 C109 . . . . -0.3(8) ?
C107 C108 C109 C110 . . . . 0.8(7) ?
C107 C108 C109 C112 . . . . -177.7(5) ?
C108 C109 C110 N12 . . . . 178.0(5) ?
C112 C109 C110 N12 . . . . -3.5(8) ?
C108 C109 C110 C111 . . . . 0.0(7) ?
C112 C109 C110 C111 . . . . 178.5(4) ?
C107 C106 C111 N11 . . . . -178.8(5) ?
C88 C106 C111 N11 . . . . 3.6(8) ?
C107 C106 C111 C110 . . . . 1.8(7) ?
C88 C106 C111 C110 . . . . -175.8(4) ?
N12 C110 C111 N11 . . . . 0.9(6) ?
C109 C110 C111 N11 . . . . 179.1(4) ?
N12 C110 C111 C106 . . . . -179.6(4) ?
C109 C110 C111 C106 . . . . -1.4(7) ?
C108 C109 C112 C113 . . . . -35.0(8) ?
C110 C109 C112 C113 . . . . 146.6(5) ?
C108 C109 C112 C117 . . . . 142.7(5) ?
C110 C109 C112 C117 . . . . -35.7(8) ?
C117 C112 C113 C114 . . . . -1.9(9) ?
C109 C112 C113 C114 . . . . 175.9(5) ?
C112 C113 C114 C115 . . . . 0.0(10) ?
C113 C114 C115 C116 . . . . 1.9(10) ?
C113 C114 C115 C118 . . . . 179.2(6) ?
C114 C115 C116 C117 . . . . -1.8(9) ?
C118 C115 C116 C117 . . . . -179.2(5) ?
C115 C116 C117 C112 . . . . -0.1(9) ?
C113 C112 C117 C116 . . . . 2.0(8) ?
C109 C112 C117 C116 . . . . -175.8(5) ?
C116 C115 C118 C119 . . . . -57.5(8) ?
C114 C115 C118 C119 . . . . 125.2(7) ?
C115 C118 C119 C120 . . . . 178.6(5) ?
C118 C119 C120 C121 . . . . -179.2(6) ?
C119 C120 C121 C122 . . . . 179.6(6) ?
C120 C121 C122 C123 . . . . 179.1(6) ?
C121 C122 C123 C124 . . . . 178.7(6) ?
C122 C123 C124 C125 . . . . 179.3(7) ?
C123 C124 C125 C126 . . . . -179.0(8) ?
C132 C127 C128 C129 . . . . -0.2(7) ?
C148 C127 C128 C129 . . . . 179.9(4) ?
C127 C128 C129 C130 . . . . 1.7(8) ?
C128 C129 C130 C131 . . . . -1.7(7) ?
C128 C129 C130 C133 . . . . 180.0(5) ?
C129 C130 C131 N13 . . . . -178.5(5) ?
C133 C130 C131 N13 . . . . -0.3(8) ?
C129 C130 C131 C132 . . . . 0.4(7) ?
C133 C130 C131 C132 . . . . 178.7(4) ?
N13 C131 C132 N14 . . . . 0.3(6) ?
C130 C131 C132 N14 . . . . -178.8(4) ?
N13 C131 C132 C127 . . . . -179.9(4) ?
C130 C131 C132 C127 . . . . 1.0(7) ?
C128 C127 C132 N14 . . . . 178.6(5) ?
C148 C127 C132 N14 . . . . -1.5(8) ?
C128 C127 C132 C131 . . . . -1.1(7) ?
C148 C127 C132 C131 . . . . 178.8(4) ?
C129 C130 C133 C134 . . . . 36.4(8) ?
C131 C130 C133 C134 . . . . -141.8(6) ?
C129 C130 C133 C138 . . . . -142.2(5) ?
C131 C130 C133 C138 . . . . 39.6(8) ?
C138 C133 C134 C135 . . . . 0.5(9) ?
C130 C133 C134 C135 . . . . -178.1(5) ?
C133 C134 C135 C136 . . . . 0.9(10) ?
C134 C135 C136 C137 . . . . -0.6(10) ?
C134 C135 C136 C139 . . . . -179.2(6) ?
C135 C136 C137 C138 . . . . -1.2(9) ?
C139 C136 C137 C138 . . . . 177.5(6) ?
C136 C137 C138 C133 . . . . 2.6(9) ?
C134 C133 C138 C137 . . . . -2.2(8) ?
C130 C133 C138 C137 . . . . 176.4(5) ?
C135 C136 C139 C140 . . . . -122.1(7) ?
C137 C136 C139 C140 . . . . 59.3(8) ?
C136 C139 C140 C141 . . . . -178.4(5) ?
C139 C140 C141 C142 . . . . 178.6(6) ?
C140 C141 C142 C143 . . . . -179.9(5) ?
C141 C142 C143 C144 . . . . 178.3(6) ?
C142 C143 C144 C145 . . . . -179.2(6) ?
C143 C144 C145 C146 . . . . 178.5(7) ?
C144 C145 C146 C147 . . . . -178.5(8) ?
C128 C127 C148 C149 . . . . -140.9(5) ?
C132 C127 C148 C149 . . . . 39.3(7) ?
C128 C127 C148 C153 . . . . 37.2(7) ?
C132 C127 C148 C153 . . . . -142.7(5) ?
C153 C148 C149 C150 . . . . -1.0(7) ?
C127 C148 C149 C150 . . . . 177.2(4) ?
C148 C149 C150 C151 . . . . -0.4(8) ?
C149 C150 C151 C152 . . . . 2.6(7) ?
C149 C150 C151 C154 . . . . -177.7(4) ?
C150 C151 C152 N15 . . . . 178.2(5) ?
C154 C151 C152 N15 . . . . -1.5(8) ?
C150 C151 C152 C153 . . . . -3.6(7) ?
C154 C151 C152 C153 . . . . 176.7(4) ?
N15 C152 C153 N16 . . . . 0.0(6) ?
C151 C152 C153 N16 . . . . -178.4(5) ?
N15 C152 C153 C148 . . . . -179.1(4) ?
C151 C152 C153 C148 . . . . 2.5(7) ?
C149 C148 C153 N16 . . . . -179.1(5) ?
C127 C148 C153 N16 . . . . 2.7(8) ?
C149 C148 C153 C152 . . . . -0.1(7) ?
C127 C148 C153 C152 . . . . -178.3(4) ?
C150 C151 C154 C159 . . . . -141.2(6) ?
C152 C151 C154 C159 . . . . 38.5(8) ?
C150 C151 C154 C155 . . . . 40.2(7) ?
C152 C151 C154 C155 . . . . -140.2(5) ?
C159 C154 C155 C156 . . . . 1.3(8) ?
C151 C154 C155 C156 . . . . 180.0(5) ?
C154 C155 C156 C157 . . . . 0.0(9) ?
C155 C156 C157 C158 . . . . -0.5(9) ?
C155 C156 C157 C160 . . . . -178.9(6) ?
C156 C157 C158 C159 . . . . -0.4(9) ?
C160 C157 C158 C159 . . . . 178.1(5) ?
C155 C154 C159 C158 . . . . -2.1(8) ?
C151 C154 C159 C158 . . . . 179.2(5) ?
C157 C158 C159 C154 . . . . 1.8(8) ?
C156 C157 C160 C161 . . . . 11.5(10) ?
C158 C157 C160 C161 . . . . -166.9(7) ?
C157 C160 C161 C162 . . . . -179.1(6) ?
C160 C161 C162 C163 . . . . 176.0(7) ?
C161 C162 C163 C164 . . . . -177.7(7) ?
C162 C163 C164 C165 . . . . 178.3(8) ?
C163 C164 C165 C166 . . . . -179.7(8) ?
C164 C165 C166 C167 . . . . -179.2(9) ?
C165 C166 C167 C168 . . . . 178.2(10) ?
C174 C169 C170 C171 . . . . 1.3(7) ?
C190 C169 C170 C171 . . . . -179.0(4) ?
C169 C170 C171 C172 . . . . -1.3(8) ?
C170 C171 C172 C173 . . . . -0.7(7) ?
C170 C171 C172 C175 . . . . 178.3(4) ?
C171 C172 C173 N17 . . . . -179.5(5) ?
C175 C172 C173 N17 . . . . 1.6(8) ?
C171 C172 C173 C174 . . . . 2.5(7) ?
C175 C172 C173 C174 . . . . -176.5(4) ?
C170 C169 C174 N18 . . . . 179.0(5) ?
C190 C169 C174 N18 . . . . -0.8(7) ?
C170 C169 C174 C173 . . . . 0.5(7) ?
C190 C169 C174 C173 . . . . -179.2(4) ?
N17 C173 C174 N18 . . . . 0.6(6) ?
C172 C173 C174 N18 . . . . 178.9(4) ?
N17 C173 C174 C169 . . . . 179.2(4) ?
C172 C173 C174 C169 . . . . -2.5(7) ?
C171 C172 C175 C176 . . . . -37.2(7) ?
C173 C172 C175 C176 . . . . 141.7(6) ?
C171 C172 C175 C180 . . . . 141.8(6) ?
C173 C172 C175 C180 . . . . -39.3(8) ?
C180 C175 C176 C177 . . . . 0.2(9) ?
C172 C175 C176 C177 . . . . 179.3(5) ?
C175 C176 C177 C178 . . . . 0.1(10) ?
C176 C177 C178 C179 . . . . -0.8(10) ?
C176 C177 C178 C181 . . . . 178.6(6) ?
C177 C178 C179 C180 . . . . 1.2(9) ?
C181 C178 C179 C180 . . . . -178.2(5) ?
C178 C179 C180 C175 . . . . -0.9(9) ?
C176 C175 C180 C179 . . . . 0.1(8) ?
C172 C175 C180 C179 . . . . -178.9(5) ?
C179 C178 C181 C182 . . . . 171.0(6) ?
C177 C178 C181 C182 . . . . -8.3(10) ?
C178 C181 C182 C183 . . . . 179.4(6) ?
C181 C182 C183 C184 . . . . -177.6(6) ?
C182 C183 C184 C185 . . . . 178.5(6) ?
C183 C184 C185 C186 . . . . -175.7(7) ?
C184 C185 C186 C187 . . . . -179.5(6) ?
C185 C186 C187 C188 . . . . -179.9(8) ?
C186 C187 C188 C189 . . . . -178.4(9) ?
C170 C169 C190 C191 . . . . 143.1(5) ?
C174 C169 C190 C191 . . . . -37.2(7) ?
C170 C169 C190 C195 . . . . -38.8(7) ?
C174 C169 C190 C195 . . . . 140.9(5) ?
C195 C190 C191 C192 . . . . -0.9(7) ?
C169 C190 C191 C192 . . . . 177.3(4) ?
C190 C191 C192 C193 . . . . 0.4(8) ?
C191 C192 C193 C194 . . . . -0.2(7) ?
C191 C192 C193 C196 . . . . -179.3(5) ?
C192 C193 C194 N19 . . . . 178.3(5) ?
C196 C193 C194 N19 . . . . -2.5(8) ?
C192 C193 C194 C195 . . . . 0.5(7) ?
C196 C193 C194 C195 . . . . 179.6(4) ?
C191 C190 C195 N20 . . . . -177.9(5) ?
C169 C190 C195 N20 . . . . 3.9(8) ?
C191 C190 C195 C194 . . . . 1.2(7) ?
C169 C190 C195 C194 . . . . -177.0(4) ?
N19 C194 C195 N20 . . . . 0.1(6) ?
C193 C194 C195 N20 . . . . 178.1(5) ?
N19 C194 C195 C190 . . . . -179.1(4) ?
C193 C194 C195 C190 . . . . -1.1(7) ?
C192 C193 C196 C201 . . . . -36.4(8) ?
C194 C193 C196 C201 . . . . 144.5(5) ?
C192 C193 C196 C197 . . . . 139.9(5) ?
C194 C193 C196 C197 . . . . -39.2(8) ?
C201 C196 C197 C198 . . . . 1.2(8) ?
C193 C196 C197 C198 . . . . -175.2(5) ?
C196 C197 C198 C199 . . . . -1.5(9) ?
C197 C198 C199 C200 . . . . 0.0(9) ?
C197 C198 C199 C202 . . . . -177.4(5) ?
C198 C199 C200 C201 . . . . 1.8(9) ?
C202 C199 C200 C201 . . . . 179.1(6) ?
C199 C200 C201 C196 . . . . -2.1(9) ?
C197 C196 C201 C200 . . . . 0.5(8) ?
C193 C196 C201 C200 . . . . 177.1(5) ?
C198 C199 C202 C203 . . . . -56.0(8) ?
C200 C199 C202 C203 . . . . 126.8(7) ?
C199 C202 C203 C204 . . . . 177.8(5) ?
C202 C203 C204 C205 . . . . -179.4(6) ?
C203 C204 C205 C206 . . . . -179.4(6) ?
C204 C205 C206 C207 . . . . -178.9(7) ?
C205 C206 C207 C208 . . . . -180.0(6) ?
C206 C207 C208 C209 . . . . -179.7(7) ?
C207 C208 C209 C210 . . . . -179.8(7) ?
C6 C5 N1 S1 . . . . 0.8(5) ?
C4 C5 N1 S1 . . . . -179.1(4) ?
C5 C6 N2 S1 . . . . 0.0(5) ?
C1 C6 N2 S1 . . . . 179.8(4) ?
C26 C27 N3 S2 . . . . -0.8(5) ?
C22 C27 N3 S2 . . . . 179.3(4) ?
C27 C26 N4 S2 . . . . -0.5(5) ?
C25 C26 N4 S2 . . . . -178.3(4) ?
C46 C47 N5 S3 . . . . 178.9(4) ?
C48 C47 N5 S3 . . . . 0.3(5) ?
C47 C48 N6 S3 . . . . 1.1(5) ?
C43 C48 N6 S3 . . . . -179.4(4) ?
C69 C68 N7 S4 . . . . -1.1(5) ?
C67 C68 N7 S4 . . . . 178.7(4) ?
C68 C69 N8 S4 . . . . -0.1(5) ?
C64 C69 N8 S4 . . . . -179.8(4) ?
C88 C89 N9 S5 . . . . -179.2(4) ?
C90 C89 N9 S5 . . . . -1.0(5) ?
C89 C90 N10 S5 . . . . 0.0(5) ?
C85 C90 N10 S5 . . . . -179.0(4) ?
C106 C111 N11 S6 . . . . 179.3(4) ?
C110 C111 N11 S6 . . . . -1.3(5) ?
C109 C110 N12 S6 . . . . -178.2(4) ?
C111 C110 N12 S6 . . . . -0.1(5) ?
C132 C131 N13 S7 . . . . -0.4(5) ?
C130 C131 N13 S7 . . . . 178.6(4) ?
C131 C132 N14 S7 . . . . -0.1(5) ?
C127 C132 N14 S7 . . . . -179.8(4) ?
C151 C152 N15 S8 . . . . 178.4(4) ?
C153 C152 N15 S8 . . . . 0.1(5) ?
C152 C153 N16 S8 . . . . 0.0(5) ?
C148 C153 N16 S8 . . . . 179.0(4) ?
C172 C173 N17 S9 . . . . -178.5(4) ?
C174 C173 N17 S9 . . . . -0.3(5) ?
C169 C174 N18 S9 . . . . -179.2(4) ?
C173 C174 N18 S9 . . . . -0.6(5) ?
C195 C194 N19 S10 . . . . 0.2(5) ?
C193 C194 N19 S10 . . . . -177.8(4) ?
C190 C195 N20 S10 . . . . 178.8(4) ?
C194 C195 N20 S10 . . . . -0.4(5) ?
C6 N2 S1 N1 . . . . 0.4(4) ?
C5 N1 S1 N2 . . . . -0.7(4) ?
C26 N4 S2 N3 . . . . 0.0(4) ?
C27 N3 S2 N4 . . . . 0.4(4) ?
C48 N6 S3 N5 . . . . -0.8(4) ?
C47 N5 S3 N6 . . . . 0.3(4) ?
C68 N7 S4 N8 . . . . 0.9(4) ?
C69 N8 S4 N7 . . . . -0.5(4) ?
C90 N10 S5 N9 . . . . -0.6(4) ?
C89 N9 S5 N10 . . . . 0.9(4) ?
C110 N12 S6 N11 . . . . -0.6(4) ?
C111 N11 S6 N12 . . . . 1.1(4) ?
C131 N13 S7 N14 . . . . 0.4(4) ?
C132 N14 S7 N13 . . . . -0.2(4) ?
C152 N15 S8 N16 . . . . -0.1(4) ?
C153 N16 S8 N15 . . . . 0.1(4) ?
C174 N18 S9 N17 . . . . 0.4(4) ?
C173 N17 S9 N18 . . . . 0.0(4) ?
C194 N19 S10 N20 . . . . -0.4(4) ?
C195 N20 S10 N19 . . . . 0.5(4) ?
