#------------------------------------------------------------------------------
#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/74/4517454.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_4517454
loop_
_publ_author_name
'Li, Panpan'
'Chan, Chin-Yiu'
'Lai, Shiu-Lun'
'Chan, Hing'
'Leung, Ming-Yi'
'Hong, Eugene Yau-Hin'
'Li, Jingwen'
'Wu, Hongbin'
'Chan, Mei-Yee'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Three-Dimensional Spirothienoquinoline-Based Small Molecules for Organic
 Photovoltaic and Organic Resistive Memory Applications.
;
_journal_issue                   10
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              11865
_journal_page_last               11875
_journal_paper_doi               10.1021/acsami.9b19746
_journal_volume                  12
_journal_year                    2020
_chemical_absolute_configuration &#x00A1;&#x00AE;unk&#x00A1;&#x00AF;
_chemical_formula_sum            'C104.5 H98 N4 S3'
_chemical_formula_weight         1506.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 114.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.045(3)
_cell_length_b                   34.887(7)
_cell_length_c                   16.550(3)
_cell_measurement_reflns_used    157213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      0.40
_cell_volume                     8418(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  mar345
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26731
_diffrn_reflns_point_group_measured_fraction_full 0.507
_diffrn_reflns_point_group_measured_fraction_max 0.500
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.903
_diffrn_reflns_theta_min         1.353
_diffrn_source                   'BSRF 3W1A'
_exptl_absorpt_coefficient_mu    0.140
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       prism
_exptl_crystal_F_000             3204
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       0.0522(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2077
_refine_ls_number_reflns         26731
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1319P)²+1.8852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1813
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                25052
_reflns_number_total             26731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b19746_si_002.cif
_cod_data_source_block           lpp-2
_cod_depositor_comments          'Adding full bibliography for 4517454.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C104.50 H98 N4 S3'
_cod_database_code               4517454
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2266(3) 0.28707(11) 1.4920(2) 0.0515(8) Uani 1 1 d . . . . .
H1A H 0.256521 0.268714 1.540326 0.077 Uiso 1 1 calc R U . . .
H1B H 0.213842 0.274682 1.434855 0.077 Uiso 1 1 calc R U . . .
H1C H 0.168893 0.295750 1.492883 0.077 Uiso 1 1 calc R U . . .
C2 C 0.3072(4) 0.34127(13) 1.5917(2) 0.0635(12) Uani 1 1 d . . . . .
H2A H 0.248553 0.346078 1.595170 0.095 Uiso 1 1 calc R U . . .
H2B H 0.338714 0.365675 1.595124 0.095 Uiso 1 1 calc R U . . .
H2C H 0.345476 0.324800 1.641343 0.095 Uiso 1 1 calc R U . . .
C3 C 0.3821(3) 0.30752(15) 1.5096(3) 0.0599(10) Uani 1 1 d . . . . .
H3A H 0.416438 0.329256 1.501379 0.090 Uiso 1 1 calc R U . . .
H3B H 0.372022 0.288436 1.463029 0.090 Uiso 1 1 calc R U . . .
H3C H 0.417099 0.295901 1.568026 0.090 Uiso 1 1 calc R U . . .
C4 C 0.2897(3) 0.32149(10) 1.5042(2) 0.0430(7) Uani 1 1 d . . . . .
C5 C 0.2437(2) 0.34877(8) 1.42536(18) 0.0355(5) Uani 1 1 d . . . . .
C6 C 0.1863(2) 0.37840(9) 1.4270(2) 0.0390(6) Uani 1 1 d . . . . .
H6 H 0.174767 0.381757 1.478328 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1454(2) 0.40327(9) 1.3554(2) 0.0377(6) Uani 1 1 d . . . . .
H7 H 0.106903 0.423293 1.358827 0.045 Uiso 1 1 calc R U . . .
C8 C 0.16040(19) 0.39909(8) 1.27804(17) 0.0306(4) Uani 1 1 d . . . . .
C9 C 0.21407(19) 0.36798(7) 1.27304(16) 0.0291(4) Uani 1 1 d . . . . .
C10 C 0.2540(2) 0.34386(8) 1.34646(18) 0.0334(5) Uani 1 1 d . . . . .
H10 H 0.290039 0.322977 1.342469 0.040 Uiso 1 1 calc R U . . .
C11 C 0.07035(19) 0.45737(7) 1.21698(17) 0.0303(4) Uani 1 1 d . . . . .
C12 C -0.0242(2) 0.45633(9) 1.1754(2) 0.0382(6) Uani 1 1 d . . . . .
H12 H -0.054338 0.435275 1.138266 0.046 Uiso 1 1 calc R U . . .
C13 C -0.0758(2) 0.48619(9) 1.1877(2) 0.0384(6) Uani 1 1 d . . . . .
H13 H -0.140844 0.485241 1.157879 0.046 Uiso 1 1 calc R U . . .
C14 C -0.03450(19) 0.51732(8) 1.24264(18) 0.0310(5) Uani 1 1 d . . . . .
C15 C 0.0612(2) 0.51757(8) 1.2846(2) 0.0341(5) Uani 1 1 d . . . . .
H15 H 0.091551 0.538360 1.322541 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1136(2) 0.48797(8) 1.2721(2) 0.0345(5) Uani 1 1 d . . . . .
H16 H 0.178680 0.488849 1.301296 0.041 Uiso 1 1 calc R U . . .
C17 C -0.09197(19) 0.55062(8) 1.2531(2) 0.0340(5) Uani 1 1 d . . . . .
C18 C -0.1828(2) 0.53627(9) 1.2509(2) 0.0390(6) Uani 1 1 d . . . . .
H18A H -0.170682 0.517471 1.298520 0.058 Uiso 1 1 calc R U . . .
H18B H -0.218820 0.524202 1.193299 0.058 Uiso 1 1 calc R U . . .
H18C H -0.217173 0.557909 1.259537 0.058 Uiso 1 1 calc R U . . .
C19 C -0.0411(2) 0.57247(11) 1.3401(3) 0.0500(8) Uani 1 1 d . . . . .
H19A H -0.079238 0.593807 1.343567 0.075 Uiso 1 1 calc R U . . .
H19B H 0.016717 0.582469 1.341991 0.075 Uiso 1 1 calc R U . . .
H19C H -0.028346 0.555127 1.390478 0.075 Uiso 1 1 calc R U . . .
C20 C -0.1126(3) 0.57859(10) 1.1752(3) 0.0487(8) Uani 1 1 d . . . . .
H20A H -0.151782 0.599389 1.179158 0.073 Uiso 1 1 calc R U . . .
H20B H -0.144159 0.564894 1.118858 0.073 Uiso 1 1 calc R U . . .
H20C H -0.054978 0.589296 1.178029 0.073 Uiso 1 1 calc R U . . .
C21 C 0.22560(18) 0.35910(7) 1.18782(17) 0.0285(4) Uani 1 1 d . . . . .
C22 C 0.1601(2) 0.32756(8) 1.13153(17) 0.0319(5) Uani 1 1 d . . . . .
C23 C 0.0653(2) 0.32627(9) 1.09840(19) 0.0375(5) Uani 1 1 d . . . . .
H23 H 0.032203 0.346216 1.110990 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0197(3) 0.29506(12) 1.0462(2) 0.0478(7) Uani 1 1 d . . . . .
H24 H -0.045188 0.293389 1.023799 0.057 Uiso 1 1 calc R U . . .
C25 C 0.0686(3) 0.26621(11) 1.0265(3) 0.0513(8) Uani 1 1 d . . . . .
H25 H 0.036346 0.245341 0.989908 0.062 Uiso 1 1 calc R U . . .
C26 C 0.1627(3) 0.26750(10) 1.0591(2) 0.0461(7) Uani 1 1 d . . . . .
H26 H 0.195467 0.247670 1.045720 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2090(2) 0.29836(8) 1.11223(19) 0.0358(5) Uani 1 1 d . . . . .
C28 C 0.3067(2) 0.30669(8) 1.1576(2) 0.0351(5) Uani 1 1 d . . . . .
C29 C 0.3837(3) 0.28602(9) 1.1624(3) 0.0442(7) Uani 1 1 d . . . . .
H29 H 0.376317 0.262489 1.131237 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4693(3) 0.30011(10) 1.2123(3) 0.0451(7) Uani 1 1 d . . . . .
H30 H 0.521479 0.286118 1.215859 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4814(2) 0.33451(10) 1.2579(2) 0.0413(6) Uani 1 1 d . . . . .
H31 H 0.541553 0.343740 1.292541 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4054(2) 0.35565(8) 1.2530(2) 0.0349(5) Uani 1 1 d . . . . .
H32 H 0.413390 0.379422 1.283296 0.042 Uiso 1 1 calc R U . . .
C33 C 0.31832(19) 0.34139(7) 1.20321(17) 0.0300(4) Uani 1 1 d . . . . .
C34 C 0.20959(18) 0.39597(7) 1.13640(16) 0.0280(4) Uani 1 1 d . . . . .
C35 C 0.15760(17) 0.42589(7) 1.14330(16) 0.0267(4) Uani 1 1 d . . . . .
C36 C 0.14272(18) 0.45465(7) 1.07753(17) 0.0287(4) Uani 1 1 d . . . . .
H36 H 0.108792 0.477474 1.073117 0.034 Uiso 1 1 calc R U . . .
C37 C 0.18325(17) 0.44557(7) 1.02091(16) 0.0272(4) Uani 1 1 d . . . . .
C38 C 0.18299(17) 0.46839(7) 0.94690(16) 0.0277(4) Uani 1 1 d . . . . .
C39 C 0.15877(19) 0.50668(7) 0.93615(17) 0.0303(5) Uani 1 1 d . . . . .
H39 H 0.142424 0.518556 0.979137 0.036 Uiso 1 1 calc R U . . .
C40 C 0.15713(19) 0.52902(7) 0.86426(18) 0.0315(5) Uani 1 1 d . . . . .
H40 H 0.140720 0.555287 0.862065 0.038 Uiso 1 1 calc R U . . .
C41 C 0.17811(17) 0.51477(7) 0.79677(17) 0.0284(4) Uani 1 1 d . . . . .
C42 C 0.20228(19) 0.47474(8) 0.80388(17) 0.0301(4) Uani 1 1 d . . . . .
C43 C 0.20536(19) 0.45239(7) 0.87800(18) 0.0309(5) Uani 1 1 d . . . . .
C44 C 0.17998(17) 0.53897(7) 0.72600(16) 0.0277(4) Uani 1 1 d . . . . .
C45 C 0.21723(17) 0.53159(8) 0.66612(17) 0.0292(4) Uani 1 1 d . . . . .
H45 H 0.245994 0.508094 0.663609 0.035 Uiso 1 1 calc R U . . .
C46 C 0.20766(17) 0.56331(7) 0.60826(16) 0.0283(4) Uani 1 1 d . . . . .
C47 C 0.16246(18) 0.59378(7) 0.62336(16) 0.0284(4) Uani 1 1 d . . . . .
C48 C 0.15999(19) 0.63276(7) 0.58501(17) 0.0297(4) Uani 1 1 d . . . . .
C49 C 0.16760(18) 0.62761(7) 0.49628(16) 0.0278(4) Uani 1 1 d . . . . .
C50 C 0.21197(18) 0.59535(7) 0.48160(16) 0.0284(4) Uani 1 1 d . . . . .
C51 C 0.0774(2) 0.65704(8) 0.57404(19) 0.0345(5) Uani 1 1 d . . . . .
C52 C -0.0144(2) 0.64855(10) 0.5241(2) 0.0418(6) Uani 1 1 d . . . . .
H52 H -0.032969 0.624447 0.495418 0.050 Uiso 1 1 calc R U . . .
C53 C -0.0784(3) 0.67682(13) 0.5175(3) 0.0562(10) Uani 1 1 d . . . . .
H53 H -0.141991 0.672197 0.483875 0.067 Uiso 1 1 calc R U . . .
C54 C -0.0483(4) 0.71257(12) 0.5614(3) 0.0651(13) Uani 1 1 d . . . . .
H54 H -0.092512 0.731650 0.556086 0.078 Uiso 1 1 calc R U . . .
C55 C 0.0420(3) 0.72020(10) 0.6107(3) 0.0564(10) Uani 1 1 d . . . . .
H55 H 0.060749 0.744270 0.639400 0.068 Uiso 1 1 calc R U . . .
C56 C 0.1064(3) 0.69220(8) 0.6182(2) 0.0439(7) Uani 1 1 d . . . . .
C57 C 0.2066(3) 0.69190(8) 0.6667(2) 0.0424(7) Uani 1 1 d . . . . .
C58 C 0.2703(4) 0.71795(10) 0.7271(3) 0.0547(9) Uani 1 1 d . . . . .
H58 H 0.249846 0.741747 0.740154 0.066 Uiso 1 1 calc R U . . .
C59 C 0.3613(3) 0.70845(12) 0.7663(3) 0.0561(9) Uani 1 1 d . . . . .
H59 H 0.403653 0.726064 0.806384 0.067 Uiso 1 1 calc R U . . .
C60 C 0.3936(3) 0.67402(12) 0.7493(2) 0.0522(8) Uani 1 1 d . . . . .
H60 H 0.457152 0.668103 0.778031 0.063 Uiso 1 1 calc R U . . .
C61 C 0.3322(2) 0.64785(10) 0.6896(2) 0.0416(6) Uani 1 1 d . . . . .
H61 H 0.353412 0.624157 0.676907 0.050 Uiso 1 1 calc R U . . .
C62 C 0.2398(2) 0.65729(8) 0.64936(18) 0.0354(5) Uani 1 1 d . . . . .
C63 C 0.30300(18) 0.53666(8) 0.53729(17) 0.0296(4) Uani 1 1 d . . . . .
C64 C 0.2725(2) 0.49987(8) 0.5081(2) 0.0360(5) Uani 1 1 d . . . . .
H64 H 0.210238 0.493236 0.492486 0.043 Uiso 1 1 calc R U . . .
C65 C 0.3325(2) 0.47278(8) 0.5017(2) 0.0362(5) Uani 1 1 d . . . . .
H65 H 0.310813 0.447589 0.482468 0.043 Uiso 1 1 calc R U . . .
C66 C 0.42391(18) 0.48161(7) 0.52292(17) 0.0295(4) Uani 1 1 d . . . . .
C67 C 0.45380(19) 0.51884(8) 0.5531(2) 0.0349(5) Uani 1 1 d . . . . .
H67 H 0.515933 0.525623 0.568514 0.042 Uiso 1 1 calc R U . . .
C68 C 0.39437(19) 0.54588(8) 0.5608(2) 0.0347(5) Uani 1 1 d . . . . .
H68 H 0.416185 0.570833 0.582170 0.042 Uiso 1 1 calc R U . . .
C69 C 0.4894(2) 0.45079(8) 0.5172(2) 0.0347(5) Uani 1 1 d . . . . .
C70 C 0.5181(3) 0.42516(12) 0.5996(3) 0.0544(9) Uani 1 1 d . . . . .
H70A H 0.558565 0.404759 0.596234 0.082 Uiso 1 1 calc R U . . .
H70B H 0.463465 0.413760 0.602142 0.082 Uiso 1 1 calc R U . . .
H70C H 0.550754 0.440563 0.653130 0.082 Uiso 1 1 calc R U . . .
C71 C 0.4422(3) 0.42586(12) 0.4345(3) 0.0537(9) Uani 1 1 d . . . . .
H71A H 0.417840 0.442193 0.381521 0.080 Uiso 1 1 calc R U . . .
H71B H 0.391913 0.411583 0.439328 0.080 Uiso 1 1 calc R U . . .
H71C H 0.486743 0.407803 0.429673 0.080 Uiso 1 1 calc R U . . .
C72 C 0.5747(2) 0.46845(10) 0.5135(3) 0.0441(7) Uani 1 1 d . . . . .
H72A H 0.609297 0.482492 0.568792 0.066 Uiso 1 1 calc R U . . .
H72B H 0.556389 0.486101 0.462996 0.066 Uiso 1 1 calc R U . . .
H72C H 0.613258 0.448091 0.506524 0.066 Uiso 1 1 calc R U . . .
C73 C 0.13499(18) 0.65582(7) 0.43092(17) 0.0293(4) Uani 1 1 d . . . . .
H73 H 0.106099 0.677745 0.441852 0.035 Uiso 1 1 calc R U . . .
C74 C 0.14267(18) 0.65345(8) 0.35051(17) 0.0302(4) Uani 1 1 d . . . . .
C75 C 0.1879(2) 0.62159(8) 0.33732(17) 0.0316(5) Uani 1 1 d . . . . .
H75 H 0.195572 0.619376 0.283621 0.038 Uiso 1 1 calc R U . . .
C76 C 0.22204(18) 0.59292(7) 0.40141(17) 0.0296(4) Uani 1 1 d . . . . .
H76 H 0.252519 0.571462 0.390765 0.036 Uiso 1 1 calc R U . . .
C77 C 0.1032(2) 0.68608(8) 0.28213(19) 0.0374(6) Uani 1 1 d . . . . .
C78 C 0.0036(3) 0.69390(13) 0.2659(3) 0.0567(9) Uani 1 1 d . . . . .
H78A H 0.001416 0.702613 0.321248 0.085 Uiso 1 1 calc R U . . .
H78B H -0.032376 0.670325 0.245670 0.085 Uiso 1 1 calc R U . . .
H78C H -0.022035 0.713783 0.220273 0.085 Uiso 1 1 calc R U . . .
C79 C 0.1591(4) 0.72225(12) 0.3190(3) 0.0636(12) Uani 1 1 d . . . . .
H79A H 0.223874 0.717079 0.333726 0.095 Uiso 1 1 calc R U . . .
H79B H 0.152440 0.730330 0.372706 0.095 Uiso 1 1 calc R U . . .
H79C H 0.137017 0.742659 0.274321 0.095 Uiso 1 1 calc R U . . .
C80 C 0.1036(4) 0.67571(13) 0.1924(2) 0.0622(12) Uani 1 1 d . . . . .
H80A H 0.075893 0.696619 0.150114 0.093 Uiso 1 1 calc R U . . .
H80B H 0.068187 0.652155 0.169777 0.093 Uiso 1 1 calc R U . . .
H80C H 0.166864 0.671708 0.199985 0.093 Uiso 1 1 calc R U . . .
C81 C 0.7252(2) 0.35044(7) 1.40763(18) 0.0313(5) Uani 1 1 d . . . . .
C82 C 0.73428(18) 0.34660(7) 1.32789(17) 0.0293(4) Uani 1 1 d . . . . .
H82 H 0.764480 0.324539 1.319481 0.035 Uiso 1 1 calc R U . . .
C83 C 0.70095(17) 0.37374(7) 1.25980(16) 0.0260(4) Uani 1 1 d . . . . .
C84 C 0.65533(18) 0.40629(7) 1.27108(17) 0.0281(4) Uani 1 1 d . . . . .
C85 C 0.64517(19) 0.41046(7) 1.35065(18) 0.0308(5) Uani 1 1 d . . . . .
H85 H 0.614160 0.432245 1.359066 0.037 Uiso 1 1 calc R U . . .
C86 C 0.6799(2) 0.38313(7) 1.41727(18) 0.0322(5) Uani 1 1 d . . . . .
H86 H 0.672629 0.386719 1.470882 0.039 Uiso 1 1 calc R U . . .
C87 C 0.71124(18) 0.36671(7) 1.17243(17) 0.0280(4) Uani 1 1 d . . . . .
C88 C 0.7984(2) 0.34417(7) 1.18856(18) 0.0316(5) Uani 1 1 d . . . . .
C89 C 0.8883(2) 0.35504(9) 1.2357(2) 0.0367(5) Uani 1 1 d . . . . .
H89 H 0.902999 0.380011 1.260480 0.044 Uiso 1 1 calc R U . . .
C90 C 0.9575(3) 0.32851(11) 1.2463(3) 0.0481(8) Uani 1 1 d . . . . .
H90 H 1.020073 0.335358 1.278784 0.058 Uiso 1 1 calc R U . . .
C91 C 0.9345(3) 0.29191(11) 1.2091(3) 0.0555(10) Uani 1 1 d . . . . .
H91 H 0.981966 0.273965 1.217469 0.067 Uiso 1 1 calc R U . . .
C92 C 0.8457(3) 0.28143(9) 1.1611(3) 0.0535(9) Uani 1 1 d . . . . .
H92 H 0.831439 0.256608 1.135348 0.064 Uiso 1 1 calc R U . . .
C93 C 0.7760(3) 0.30745(8) 1.1500(2) 0.0404(6) Uani 1 1 d . . . . .
C94 C 0.6761(3) 0.30450(8) 1.1026(2) 0.0427(7) Uani 1 1 d . . . . .
C95 C 0.6201(4) 0.27526(11) 1.0498(3) 0.0605(11) Uani 1 1 d . . . . .
H95 H 0.645848 0.251547 1.043399 0.073 Uiso 1 1 calc R U . . .
C96 C 0.5267(4) 0.28149(14) 1.0072(3) 0.0667(13) Uani 1 1 d . . . . .
H96 H 0.488080 0.261712 0.971629 0.080 Uiso 1 1 calc R U . . .
C97 C 0.4878(3) 0.31642(15) 1.0156(3) 0.0596(11) Uani 1 1 d . . . . .
H97 H 0.423603 0.320373 0.984627 0.072 Uiso 1 1 calc R U . . .
C98 C 0.5435(2) 0.34535(11) 1.0693(2) 0.0441(7) Uani 1 1 d . . . . .
H98 H 0.517644 0.368952 1.076213 0.053 Uiso 1 1 calc R U . . .
C99 C 0.6365(2) 0.33913(8) 1.11207(18) 0.0345(5) Uani 1 1 d . . . . .
C100 C 0.56308(18) 0.46416(7) 1.21022(17) 0.0286(4) Uani 1 1 d . . . . .
C101 C 0.47209(19) 0.45541(8) 1.1899(2) 0.0345(5) Uani 1 1 d . . . . .
H101 H 0.449309 0.430374 1.170233 0.041 Uiso 1 1 calc R U . . .
C102 C 0.41429(19) 0.48335(8) 1.1982(2) 0.0355(5) Uani 1 1 d . . . . .
H102 H 0.352247 0.477036 1.184539 0.043 Uiso 1 1 calc R U . . .
C103 C 0.44549(18) 0.52037(7) 1.22620(17) 0.0298(4) Uani 1 1 d . . . . .
C104 C 0.53656(19) 0.52868(7) 1.2447(2) 0.0334(5) Uani 1 1 d . . . . .
H104 H 0.558951 0.553926 1.262336 0.040 Uiso 1 1 calc R U . . .
C105 C 0.59549(19) 0.50092(8) 1.2380(2) 0.0334(5) Uani 1 1 d . . . . .
H105 H 0.657749 0.507084 1.252342 0.040 Uiso 1 1 calc R U . . .
C106 C 0.70464(17) 0.40481(7) 1.12882(16) 0.0274(4) Uani 1 1 d . . . . .
C107 C 0.65725(17) 0.43552(7) 1.14065(16) 0.0270(4) Uani 1 1 d . . . . .
C108 C 0.64759(18) 0.46637(7) 1.08103(17) 0.0291(4) Uani 1 1 d . . . . .
H108 H 0.616819 0.489677 1.080683 0.035 Uiso 1 1 calc R U . . .
C109 C 0.68784(18) 0.45859(7) 1.02406(16) 0.0278(4) Uani 1 1 d . . . . .
C110 C 0.69068(17) 0.48268(7) 0.95303(16) 0.0267(4) Uani 1 1 d . . . . .
C111 C 0.70956(18) 0.46870(7) 0.88439(17) 0.0292(4) Uani 1 1 d . . . . .
H111 H 0.724340 0.442298 0.885149 0.035 Uiso 1 1 calc R U . . .
C112 C 0.70817(18) 0.49149(7) 0.81277(17) 0.0287(4) Uani 1 1 d . . . . .
H112 H 0.722003 0.479634 0.768149 0.034 Uiso 1 1 calc R U . . .
C113 C 0.68767(17) 0.52999(7) 0.80515(16) 0.0274(4) Uani 1 1 d . . . . .
C114 C 0.66986(18) 0.54590(7) 0.87634(17) 0.0288(4) Uani 1 1 d . . . . .
C115 C 0.67214(17) 0.52289(7) 0.94938(16) 0.0273(4) Uani 1 1 d . . . . .
C116 C 0.68646(18) 0.55347(7) 0.73179(16) 0.0277(4) Uani 1 1 d . . . . .
C117 C 0.72373(18) 0.54496(7) 0.67200(16) 0.0282(4) Uani 1 1 d . . . . .
H117 H 0.755813 0.521912 0.673370 0.034 Uiso 1 1 calc R U . . .
C118 C 0.70859(17) 0.57468(7) 0.60810(16) 0.0281(4) Uani 1 1 d . . . . .
C119 C 0.65958(18) 0.60472(7) 0.61908(16) 0.0283(4) Uani 1 1 d . . . . .
C120 C 0.64387(17) 0.64207(7) 0.57012(16) 0.0276(4) Uani 1 1 d . . . . .
C121 C 0.71201(18) 0.67277(7) 0.62659(16) 0.0292(4) Uani 1 1 d . . . . .
C122 C 0.8065(2) 0.67315(9) 0.65587(19) 0.0348(5) Uani 1 1 d . . . . .
H122 H 0.837505 0.652798 0.641855 0.042 Uiso 1 1 calc R U . . .
C123 C 0.8547(2) 0.70449(10) 0.7068(2) 0.0395(6) Uani 1 1 d . . . . .
H123 H 0.919456 0.705552 0.726646 0.047 Uiso 1 1 calc R U . . .
C124 C 0.8102(2) 0.73402(9) 0.7289(2) 0.0412(6) Uani 1 1 d . . . . .
H124 H 0.844824 0.754618 0.764876 0.049 Uiso 1 1 calc R U . . .
C125 C 0.7149(2) 0.73368(9) 0.6986(2) 0.0385(6) Uani 1 1 d . . . . .
H125 H 0.683935 0.753895 0.713229 0.046 Uiso 1 1 calc R U . . .
C126 C 0.66633(19) 0.70294(7) 0.64647(18) 0.0315(5) Uani 1 1 d . . . . .
C127 C 0.56760(19) 0.69534(7) 0.60415(18) 0.0312(5) Uani 1 1 d . . . . .
C128 C 0.4936(2) 0.71645(9) 0.6033(2) 0.0397(6) Uani 1 1 d . . . . .
H128 H 0.503131 0.740001 0.634687 0.048 Uiso 1 1 calc R U . . .
C129 C 0.4053(2) 0.70228(10) 0.5553(2) 0.0432(6) Uani 1 1 d . . . . .
H129 H 0.353988 0.716258 0.554250 0.052 Uiso 1 1 calc R U . . .
C130 C 0.3915(2) 0.66788(10) 0.5091(2) 0.0408(6) Uani 1 1 d . . . . .
H130 H 0.330847 0.658827 0.476031 0.049 Uiso 1 1 calc R U . . .
C131 C 0.4653(2) 0.64656(8) 0.51071(19) 0.0348(5) Uani 1 1 d . . . . .
H131 H 0.455655 0.622786 0.480135 0.042 Uiso 1 1 calc R U . . .
C132 C 0.55278(18) 0.66059(7) 0.55758(17) 0.0294(4) Uani 1 1 d . . . . .
C133 C 0.65418(19) 0.63462(8) 0.48400(17) 0.0304(5) Uani 1 1 d . . . . .
C134 C 0.70474(19) 0.60334(8) 0.47424(17) 0.0316(5) Uani 1 1 d . . . . .
C135 C 0.7193(2) 0.60097(9) 0.39673(19) 0.0384(6) Uani 1 1 d . . . . .
H135 H 0.755258 0.580621 0.390000 0.046 Uiso 1 1 calc R U . . .
C136 C 0.6819(3) 0.62800(10) 0.3295(2) 0.0450(7) Uani 1 1 d . . . . .
H136 H 0.692705 0.625673 0.277450 0.054 Uiso 1 1 calc R U . . .
C137 C 0.6290(3) 0.65847(10) 0.3364(2) 0.0441(7) Uani 1 1 d . . . . .
C138 C 0.6173(2) 0.66125(8) 0.41476(18) 0.0363(5) Uani 1 1 d . . . . .
H138 H 0.582873 0.682134 0.421669 0.044 Uiso 1 1 calc R U . . .
C139 C 0.79421(19) 0.54433(8) 0.53099(17) 0.0312(5) Uani 1 1 d . . . . .
C140 C 0.8887(2) 0.54573(9) 0.5751(2) 0.0392(6) Uani 1 1 d . . . . .
H140 H 0.917356 0.566796 0.612893 0.047 Uiso 1 1 calc R U . . .
C141 C 0.9421(2) 0.51641(10) 0.5644(2) 0.0401(6) Uani 1 1 d . . . . .
H141 H 1.006934 0.517645 0.595842 0.048 Uiso 1 1 calc R U . . .
C142 C 0.90249(19) 0.48516(8) 0.50853(18) 0.0311(5) Uani 1 1 d . . . . .
C143 C 0.8067(2) 0.48463(8) 0.4639(2) 0.0358(5) Uani 1 1 d . . . . .
H143 H 0.777689 0.464008 0.424748 0.043 Uiso 1 1 calc R U . . .
C144 C 0.75287(19) 0.51366(9) 0.4755(2) 0.0348(5) Uani 1 1 d . . . . .
H144 H 0.687925 0.512391 0.445291 0.042 Uiso 1 1 calc R U . . .
C145 C 0.3825(2) 0.55194(8) 1.23430(19) 0.0336(5) Uani 1 1 d . . . . .
C146 C 0.3553(3) 0.57870(11) 1.1534(3) 0.0500(8) Uani 1 1 d . . . . .
H14A H 0.322299 0.564014 1.098736 0.075 Uiso 1 1 calc R U . . .
H14B H 0.410646 0.589948 1.151945 0.075 Uiso 1 1 calc R U . . .
H14C H 0.315649 0.599181 1.157854 0.075 Uiso 1 1 calc R U . . .
C147 C 0.4325(3) 0.57536(12) 1.3198(3) 0.0539(9) Uani 1 1 d . . . . .
H14D H 0.391054 0.594987 1.324479 0.081 Uiso 1 1 calc R U . . .
H14E H 0.486511 0.587729 1.317899 0.081 Uiso 1 1 calc R U . . .
H14F H 0.451845 0.558297 1.371456 0.081 Uiso 1 1 calc R U . . .
C148 C 0.2964(2) 0.53519(10) 1.2381(2) 0.0420(6) Uani 1 1 d . . . . .
H14G H 0.313779 0.519160 1.291323 0.063 Uiso 1 1 calc R U . . .
H14H H 0.263526 0.519585 1.185019 0.063 Uiso 1 1 calc R U . . .
H14I H 0.256650 0.556066 1.240541 0.063 Uiso 1 1 calc R U . . .
C149 C 0.9618(2) 0.45233(9) 0.5001(2) 0.0353(5) Uani 1 1 d . . . . .
C150 C 0.9915(3) 0.42713(13) 0.5842(3) 0.0574(10) Uani 1 1 d . . . . .
H15A H 1.029734 0.405974 0.580054 0.086 Uiso 1 1 calc R U . . .
H15B H 0.937039 0.416765 0.589059 0.086 Uiso 1 1 calc R U . . .
H15C H 1.026713 0.442651 0.636847 0.086 Uiso 1 1 calc R U . . .
C151 C 0.9109(3) 0.42743(12) 0.4180(3) 0.0544(9) Uani 1 1 d . . . . .
H15D H 0.887443 0.443622 0.364790 0.082 Uiso 1 1 calc R U . . .
H15E H 0.859589 0.414415 0.423925 0.082 Uiso 1 1 calc R U . . .
H15F H 0.953094 0.408294 0.412798 0.082 Uiso 1 1 calc R U . . .
C152 C 1.0482(2) 0.46782(10) 0.4944(3) 0.0464(7) Uani 1 1 d . . . . .
H15G H 1.030986 0.483372 0.440555 0.070 Uiso 1 1 calc R U . . .
H15H H 1.086678 0.446357 0.492343 0.070 Uiso 1 1 calc R U . . .
H15I H 1.082478 0.483662 0.546793 0.070 Uiso 1 1 calc R U . . .
C153 C 0.7609(3) 0.31978(9) 1.4806(2) 0.0405(6) Uani 1 1 d . . . . .
C154 C 0.7036(10) 0.2880(3) 1.4591(7) 0.080(4) Uani 0.457(7) 1 d . . P A 2
H15J H 0.729261 0.268651 1.506004 0.120 Uiso 0.457(7) 1 calc R U P A 2
H15K H 0.698360 0.277266 1.402504 0.120 Uiso 0.457(7) 1 calc R U P A 2
H15L H 0.642759 0.295684 1.453780 0.120 Uiso 0.457(7) 1 calc R U P A 2
C155 C 0.6746(5) 0.30692(19) 1.5026(5) 0.0495(16) Uani 0.543(7) 1 d . . P A 1
H15M H 0.692976 0.285310 1.544264 0.074 Uiso 0.543(7) 1 calc R U P A 1
H15N H 0.622917 0.299232 1.447495 0.074 Uiso 0.543(7) 1 calc R U P A 1
H15O H 0.656132 0.328521 1.529367 0.074 Uiso 0.543(7) 1 calc R U P A 1
C156 C 0.7825(7) 0.3368(2) 1.5727(5) 0.0464(17) Uani 0.457(7) 1 d . . P A 2
H15P H 0.727116 0.348567 1.572731 0.070 Uiso 0.457(7) 1 calc R U P A 2
H15Q H 0.830644 0.356224 1.586853 0.070 Uiso 0.457(7) 1 calc R U P A 2
H15R H 0.803696 0.316355 1.617462 0.070 Uiso 0.457(7) 1 calc R U P A 2
C157 C 0.8331(6) 0.3348(2) 1.5616(4) 0.0527(18) Uani 0.543(7) 1 d . . P A 1
H15S H 0.852699 0.314816 1.607468 0.079 Uiso 0.543(7) 1 calc R U P A 1
H15T H 0.809935 0.356901 1.582354 0.079 Uiso 0.543(7) 1 calc R U P A 1
H15U H 0.885421 0.342650 1.549461 0.079 Uiso 0.543(7) 1 calc R U P A 1
C158 C 0.8640(9) 0.3077(4) 1.4892(7) 0.072(4) Uani 0.457(7) 1 d . . P A 2
H15V H 0.893578 0.290787 1.540519 0.108 Uiso 0.457(7) 1 calc R U P A 2
H15W H 0.901165 0.330897 1.497147 0.108 Uiso 0.457(7) 1 calc R U P A 2
H154 H 0.858215 0.294416 1.434983 0.108 Uiso 0.457(7) 1 calc R U P A 2
C159 C 0.7889(6) 0.28290(17) 1.4492(5) 0.0521(19) Uani 0.543(7) 1 d . . P A 1
H151 H 0.840785 0.288095 1.434159 0.078 Uiso 0.543(7) 1 calc R U P A 1
H152 H 0.737106 0.273179 1.396612 0.078 Uiso 0.543(7) 1 calc R U P A 1
H153 H 0.806955 0.263717 1.496762 0.078 Uiso 0.543(7) 1 calc R U P A 1
C160 C 0.5874(4) 0.68870(13) 0.2630(3) 0.0677(13) Uani 1 1 d . . . . .
C161 C 0.5489(10) 0.6682(3) 0.1739(7) 0.077(4) Uani 0.543(7) 1 d . . P A 2
H16A H 0.504094 0.648952 0.173184 0.115 Uiso 0.543(7) 1 calc R U P A 2
H16B H 0.598823 0.655598 0.164732 0.115 Uiso 0.543(7) 1 calc R U P A 2
H16C H 0.518770 0.686848 0.126193 0.115 Uiso 0.543(7) 1 calc R U P A 2
C162 C 0.5841(14) 0.6788(5) 0.1781(8) 0.078(4) Uani 0.457(7) 1 d . . P A 1
H16D H 0.545964 0.697374 0.133668 0.117 Uiso 0.457(7) 1 calc R U P A 1
H16E H 0.557869 0.653095 0.161468 0.117 Uiso 0.457(7) 1 calc R U P A 1
H16F H 0.646362 0.679098 0.180902 0.117 Uiso 0.457(7) 1 calc R U P A 1
C163 C 0.6852(9) 0.7104(3) 0.2637(5) 0.061(3) Uani 0.457(7) 1 d . . P A 2
H16G H 0.667390 0.732120 0.222375 0.091 Uiso 0.457(7) 1 calc R U P A 2
H16H H 0.719583 0.691774 0.245298 0.091 Uiso 0.457(7) 1 calc R U P A 2
H16I H 0.723652 0.719542 0.323830 0.091 Uiso 0.457(7) 1 calc R U P A 2
C164 C 0.6213(9) 0.7266(3) 0.2944(10) 0.112(6) Uani 0.543(7) 1 d . . P A 1
H16J H 0.677834 0.731226 0.286787 0.168 Uiso 0.543(7) 1 calc R U P A 1
H16K H 0.633951 0.728767 0.357505 0.168 Uiso 0.543(7) 1 calc R U P A 1
H16L H 0.575066 0.745671 0.260256 0.168 Uiso 0.543(7) 1 calc R U P A 1
C165 C 0.5411(10) 0.7193(3) 0.2835(6) 0.068(3) Uani 0.457(7) 1 d . . P A 2
H16M H 0.520534 0.738003 0.234848 0.103 Uiso 0.457(7) 1 calc R U P A 2
H16N H 0.582931 0.731819 0.338583 0.103 Uiso 0.457(7) 1 calc R U P A 2
H16O H 0.487881 0.709261 0.291287 0.103 Uiso 0.457(7) 1 calc R U P A 2
C166 C 0.4735(6) 0.6909(2) 0.2404(5) 0.0566(18) Uani 0.543(7) 1 d . . P A 1
H16P H 0.439741 0.702479 0.181671 0.085 Uiso 0.543(7) 1 calc R U P A 1
H16Q H 0.465117 0.706548 0.285628 0.085 Uiso 0.543(7) 1 calc R U P A 1
H16R H 0.450188 0.664984 0.240842 0.085 Uiso 0.543(7) 1 calc R U P A 1
C167 C -0.0642(3) 0.54922(11) 0.9170(3) 0.0500(8) Uani 1 1 d . . . . .
H167 H -0.114932 0.537264 0.870787 0.060 Uiso 1 1 calc R U . . .
C168 C -0.0370(4) 0.53634(14) 1.0019(4) 0.0672(14) Uani 1 1 d . . . . .
H168 H -0.069276 0.515977 1.014247 0.081 Uiso 1 1 calc R U . . .
C169 C 0.0366(4) 0.55268(17) 1.0695(3) 0.0720(16) Uani 1 1 d . . . . .
H169 H 0.056061 0.543725 1.128754 0.086 Uiso 1 1 calc R U . . .
C170 C 0.0834(3) 0.58294(14) 1.0501(2) 0.0603(11) Uani 1 1 d . . . . .
H170 H 0.134780 0.594486 1.096383 0.072 Uiso 1 1 calc R U . . .
C171 C 0.0544(2) 0.59582(9) 0.9638(2) 0.0412(6) Uani 1 1 d . . . . .
H171 H 0.085953 0.616284 0.950824 0.049 Uiso 1 1 calc R U . . .
C172 C -0.0204(2) 0.57903(9) 0.89605(19) 0.0355(5) Uani 1 1 d . . . . .
C173 C -0.0531(3) 0.59310(16) 0.8023(2) 0.0586(10) Uani 1 1 d . . . . .
H17A H -0.038873 0.573976 0.766514 0.088 Uiso 1 1 calc R U . . .
H17B H -0.022257 0.617273 0.801632 0.088 Uiso 1 1 calc R U . . .
H17C H -0.119525 0.597261 0.777375 0.088 Uiso 1 1 calc R U . . .
C174 C 0.1991(4) 0.66655(11) 0.8713(3) 0.0596(10) Uani 1 1 d . . . . .
H174 H 0.217576 0.654190 0.830302 0.072 Uiso 1 1 calc R U . . .
C175 C 0.1108(3) 0.67794(11) 0.8444(3) 0.0568(9) Uani 1 1 d . . . . .
H175 H 0.068143 0.673986 0.784561 0.068 Uiso 1 1 calc R U . . .
C176 C 0.0826(3) 0.69538(10) 0.9042(3) 0.0507(8) Uani 1 1 d . . . . .
H176 H 0.020478 0.703044 0.885082 0.061 Uiso 1 1 calc R U . . .
C177 C 0.1432(3) 0.70162(11) 0.9900(3) 0.0498(7) Uani 1 1 d . . . . .
H177 H 0.122940 0.713570 1.030201 0.060 Uiso 1 1 calc R U . . .
C178 C 0.2330(3) 0.69077(14) 1.0186(3) 0.0623(10) Uani 1 1 d . . . . .
H178 H 0.275256 0.695189 1.078425 0.075 Uiso 1 1 calc R U . . .
C179 C 0.2623(3) 0.67268(14) 0.9573(3) 0.0604(10) Uani 1 1 d . . . . .
C180 C 0.3534(6) 0.6605(3) 0.9754(6) 0.127(3) Uani 1 1 d . . . . .
H18D H 0.374170 0.642053 1.024492 0.190 Uiso 1 1 calc R U . . .
H18E H 0.394418 0.682747 0.991780 0.190 Uiso 1 1 calc R U . . .
H18F H 0.353952 0.648375 0.922205 0.190 Uiso 1 1 calc R U . . .
C181 C 0.4325(3) 0.5408(2) 0.8197(3) 0.092(2) Uani 1 1 d G U . . .
H181 H 0.439237 0.550446 0.769118 0.110 Uiso 1 1 calc R U . . .
C182 C 0.4124(4) 0.56570(18) 0.8748(4) 0.196(6) Uani 1 1 d G U . . .
H182 H 0.405371 0.592336 0.861728 0.235 Uiso 1 1 calc R U . . .
C183 C 0.4025(3) 0.5516(2) 0.9488(3) 0.222(8) Uani 1 1 d G U . . .
H183 H 0.388708 0.568611 0.986416 0.266 Uiso 1 1 calc R U . . .
C184 C 0.4127(3) 0.5126(2) 0.9679(3) 0.112(3) Uani 1 1 d G . . . .
H184 H 0.405912 0.502997 1.018494 0.135 Uiso 1 1 calc R U . . .
C185 C 0.4328(3) 0.48775(18) 0.9129(3) 0.161(6) Uani 1 1 d G . . . .
H185 H 0.439778 0.461107 0.925885 0.193 Uiso 1 1 calc R U . . .
C186 C 0.4427(3) 0.50184(19) 0.8388(3) 0.187(8) Uani 1 1 d DG . . . .
C187 C 0.4566(4) 0.4791(4) 0.7801(6) 0.158(5) Uani 1 1 d D . . . .
H18G H 0.490646 0.456231 0.810605 0.237 Uiso 1 1 calc R U . . .
H18H H 0.491889 0.493063 0.753483 0.237 Uiso 1 1 calc R U . . .
H18I H 0.397299 0.471437 0.733317 0.237 Uiso 1 1 calc R U . . .
C188 C 0.6731(3) 0.32456(13) 0.8908(3) 0.0598(10) Uani 1 1 d . . . . .
H188 H 0.675697 0.334811 0.944981 0.072 Uiso 1 1 calc R U . . .
C189 C 0.7338(7) 0.2979(3) 0.8933(6) 0.132(4) Uani 1 1 d . . . . .
H189 H 0.776773 0.288562 0.948999 0.158 Uiso 1 1 calc R U . . .
C190 C 0.7346(10) 0.2846(4) 0.8196(7) 0.184(7) Uani 1 1 d . U . . .
H190 H 0.777410 0.265005 0.823739 0.220 Uiso 1 1 calc R U . . .
C191 C 0.6797(11) 0.2968(3) 0.7413(6) 0.157(5) Uani 1 1 d . . . . .
H191 H 0.686158 0.288071 0.689862 0.188 Uiso 1 1 calc R U . . .
C192 C 0.6092(7) 0.3238(2) 0.7333(3) 0.105(3) Uani 1 1 d . . . . .
H192 H 0.565471 0.331953 0.676759 0.126 Uiso 1 1 calc R U . . .
C193 C 0.6071(3) 0.33747(15) 0.8116(3) 0.0623(11) Uani 1 1 d . . . . .
C194 C 0.5397(6) 0.3676(3) 0.8119(6) 0.107(2) Uani 1 1 d . . . . .
H19D H 0.550863 0.391525 0.786949 0.161 Uiso 1 1 calc R U . . .
H19E H 0.547393 0.372105 0.873095 0.161 Uiso 1 1 calc R U . . .
H19F H 0.477010 0.358789 0.775917 0.161 Uiso 1 1 calc R U . . .
C195 C 0.8118(3) 0.40070(13) 0.7847(3) 0.0543(8) Uani 1 1 d . . . . .
H195 H 0.779306 0.379678 0.794155 0.065 Uiso 1 1 calc R U . . .
C196 C 0.7853(3) 0.41619(19) 0.7008(3) 0.0753(17) Uani 1 1 d . . . . .
H196 H 0.733590 0.405731 0.652764 0.090 Uiso 1 1 calc R U . . .
C197 C 0.8316(4) 0.4463(2) 0.6848(3) 0.0803(19) Uani 1 1 d . . . . .
H197 H 0.812547 0.456156 0.626334 0.096 Uiso 1 1 calc R U . . .
C198 C 0.9057(4) 0.46193(15) 0.7542(4) 0.0756(17) Uani 1 1 d . . . . .
H198 H 0.938266 0.482765 0.744133 0.091 Uiso 1 1 calc R U . . .
C199 C 0.9326(3) 0.44684(13) 0.8399(3) 0.0544(9) Uani 1 1 d . . . . .
H199 H 0.983146 0.457745 0.888369 0.065 Uiso 1 1 calc R U . . .
C200 C 0.8859(2) 0.41612(11) 0.8543(2) 0.0458(7) Uani 1 1 d . . . . .
C201 C 0.9193(4) 0.4009(2) 0.9482(3) 0.0750(15) Uani 1 1 d . . . . .
H20D H 0.880965 0.379240 0.949329 0.113 Uiso 1 1 calc R U . . .
H20E H 0.915430 0.421258 0.987430 0.113 Uiso 1 1 calc R U . . .
H20F H 0.983097 0.392474 0.968831 0.113 Uiso 1 1 calc R U . . .
C202 C 0.6811(3) 0.67682(10) 0.8979(3) 0.0575(10) Uani 1 1 d . . . . .
H202 H 0.652926 0.672576 0.835533 0.069 Uiso 1 1 calc R U . . .
C203 C 0.6294(3) 0.69271(11) 0.9429(3) 0.0579(9) Uani 1 1 d . . . . .
H203 H 0.566047 0.698541 0.911747 0.069 Uiso 1 1 calc R U . . .
C204 C 0.6748(4) 0.69912(19) 1.0321(4) 0.0726(14) Uani 1 1 d . . . . .
H204 H 0.642353 0.709967 1.063232 0.087 Uiso 1 1 calc R U . . .
C205 C 0.7672(4) 0.6902(2) 1.0789(3) 0.0805(16) Uani 1 1 d . . . . .
H205 H 0.797383 0.695469 1.140763 0.097 Uiso 1 1 calc R U . . .
C206 C 0.8138(4) 0.67411(16) 1.0360(3) 0.0671(12) Uani 1 1 d . . . . .
H206 H 0.876173 0.667161 1.068981 0.081 Uiso 1 1 calc R U . . .
C207 C 0.7743(3) 0.66762(11) 0.9479(3) 0.0531(8) Uani 1 1 d . . . . .
C208 C 0.8260(4) 0.65042(16) 0.8993(4) 0.0722(13) Uani 1 1 d . . . . .
H20G H 0.891767 0.650391 0.938143 0.108 Uiso 1 1 calc R U . . .
H20H H 0.814846 0.665595 0.845921 0.108 Uiso 1 1 calc R U . . .
H20I H 0.805147 0.624041 0.882053 0.108 Uiso 1 1 calc R U . . .
C209 C 0.0993(3) 0.32985(13) 0.8092(3) 0.0669(11) Uani 1 1 d G . . . .
C210 C 0.1850(3) 0.31388(17) 0.8588(2) 0.112(3) Uani 1 1 d G . . . .
H210 H 0.211573 0.315772 0.921790 0.135 Uiso 1 1 calc R U . . .
C211 C 0.2319(3) 0.2952(2) 0.8162(4) 0.174(7) Uani 1 1 d G . . . .
H211 H 0.290483 0.284252 0.850077 0.209 Uiso 1 1 calc R U . . .
C212 C 0.1931(4) 0.2924(2) 0.7240(4) 0.112(3) Uani 1 1 d G . . . .
H212 H 0.225125 0.279603 0.694859 0.134 Uiso 1 1 calc R U . . .
C213 C 0.1074(4) 0.3084(3) 0.6744(2) 0.207(8) Uani 1 1 d G U . . .
H213 H 0.080857 0.306473 0.611353 0.248 Uiso 1 1 calc R U . . .
C214 C 0.0605(3) 0.3271(2) 0.7170(3) 0.157(5) Uani 1 1 d G . . . .
H214 H 0.001946 0.337992 0.683064 0.188 Uiso 1 1 calc R U . . .
C215 C 0.0459(7) 0.3518(4) 0.8424(13) 0.223(9) Uani 1 1 d . U . . .
H21A H 0.084429 0.359964 0.903368 0.334 Uiso 1 1 calc R U . . .
H21B H -0.004878 0.336095 0.842134 0.334 Uiso 1 1 calc R U . . .
H21C H 0.021419 0.374356 0.804728 0.334 Uiso 1 1 calc R U . . .
N1 N 0.12294(17) 0.42563(7) 1.20808(15) 0.0320(4) Uani 1 1 d . . . . .
N2 N 0.2297(2) 0.41574(7) 0.87514(18) 0.0424(6) Uani 1 1 d . . . . .
N3 N 0.2226(2) 0.45446(7) 0.74566(17) 0.0387(5) Uani 1 1 d . . . . .
N4 N 0.24184(16) 0.56519(7) 0.54338(15) 0.0317(4) Uani 1 1 d . . . . .
N5 N 0.62291(17) 0.43467(7) 1.20526(16) 0.0321(4) Uani 1 1 d . . . . .
N6 N 0.65596(18) 0.54345(7) 1.01054(16) 0.0336(4) Uani 1 1 d . . . . .
N7 N 0.65201(19) 0.58323(7) 0.88360(16) 0.0349(4) Uani 1 1 d . . . . .
N8 N 0.73976(18) 0.57516(7) 0.54075(16) 0.0337(4) Uani 1 1 d . . . . .
S1 S 0.23976(4) 0.40179(2) 1.04893(4) 0.02895(12) Uani 1 1 d . . . . .
S2 S 0.24485(8) 0.41141(2) 0.78481(6) 0.0514(2) Uani 1 1 d . . . . .
S3 S 0.13094(4) 0.58427(2) 0.70921(4) 0.02811(12) Uani 1 1 d . . . . .
S4 S 0.73810(4) 0.41326(2) 1.04375(4) 0.02766(12) Uani 1 1 d . . . . .
S5 S 0.63988(6) 0.58715(2) 0.97546(5) 0.03856(16) Uani 1 1 d . . . . .
S6 S 0.63160(4) 0.59755(2) 0.70763(4) 0.02823(12) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C3 107.5(3) . . ?
C2 C4 C1 109.3(3) . . ?
C3 C4 C1 109.3(3) . . ?
C2 C4 C5 111.1(3) . . ?
C3 C4 C5 111.1(3) . . ?
C1 C4 C5 108.5(3) . . ?
C6 C5 C10 116.6(3) . . ?
C6 C5 C4 122.2(3) . . ?
C10 C5 C4 121.2(3) . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 N1 120.3(2) . . ?
C7 C8 C9 118.3(2) . . ?
N1 C8 C9 121.3(2) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 C21 119.6(2) . . ?
C8 C9 C21 121.5(2) . . ?
C5 C10 C9 123.5(3) . . ?
C5 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C12 C11 C16 119.5(2) . . ?
C12 C11 N1 119.9(2) . . ?
C16 C11 N1 120.4(3) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 117.0(2) . . ?
C13 C14 C17 121.2(2) . . ?
C15 C14 C17 121.8(2) . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C15 119.8(3) . . ?
C11 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C19 108.3(3) . . ?
C18 C17 C14 111.2(2) . . ?
C19 C17 C14 111.9(2) . . ?
C18 C17 C20 108.6(3) . . ?
C19 C17 C20 108.4(3) . . ?
C14 C17 C20 108.3(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C34 C21 C9 106.9(2) . . ?
C34 C21 C33 111.3(2) . . ?
C9 C21 C33 114.3(2) . . ?
C34 C21 C22 110.9(2) . . ?
C9 C21 C22 112.9(2) . . ?
C33 C21 C22 100.5(2) . . ?
C23 C22 C27 120.8(3) . . ?
C23 C22 C21 128.5(3) . . ?
C27 C22 C21 110.6(2) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C26 C27 C22 120.3(3) . . ?
C26 C27 C28 131.0(3) . . ?
C22 C27 C28 108.8(2) . . ?
C33 C28 C29 119.9(3) . . ?
C33 C28 C27 108.9(2) . . ?
C29 C28 C27 131.2(3) . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C28 120.5(3) . . ?
C32 C33 C21 128.6(2) . . ?
C28 C33 C21 111.0(2) . . ?
C35 C34 C21 124.8(2) . . ?
C35 C34 S1 112.05(18) . . ?
C21 C34 S1 122.40(18) . . ?
C34 C35 N1 120.6(2) . . ?
C34 C35 C36 112.7(2) . . ?
N1 C35 C36 126.6(2) . . ?
C37 C36 C35 112.3(2) . . ?
C37 C36 H36 123.8 . . ?
C35 C36 H36 123.8 . . ?
C36 C37 C38 127.3(2) . . ?
C36 C37 S1 111.18(18) . . ?
C38 C37 S1 121.47(18) . . ?
C39 C38 C43 114.9(2) . . ?
C39 C38 C37 122.5(2) . . ?
C43 C38 C37 122.5(2) . . ?
C38 C39 C40 123.2(2) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
C41 C40 C39 123.7(2) . . ?
C41 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
C40 C41 C42 115.4(2) . . ?
C40 C41 C44 122.3(2) . . ?
C42 C41 C44 122.2(2) . . ?
N3 C42 C43 113.3(2) . . ?
N3 C42 C41 126.2(2) . . ?
C43 C42 C41 120.5(2) . . ?
N2 C43 C42 113.2(2) . . ?
N2 C43 C38 124.6(2) . . ?
C42 C43 C38 122.2(2) . . ?
C45 C44 C41 129.2(2) . . ?
C45 C44 S3 111.02(19) . . ?
C41 C44 S3 119.82(18) . . ?
C44 C45 C46 112.3(2) . . ?
C44 C45 H45 123.8 . . ?
C46 C45 H45 123.8 . . ?
C47 C46 N4 120.8(2) . . ?
C47 C46 C45 113.4(2) . . ?
N4 C46 C45 125.8(2) . . ?
C46 C47 C48 123.5(2) . . ?
C46 C47 S3 111.14(19) . . ?
C48 C47 S3 124.00(18) . . ?
C47 C48 C51 115.2(2) . . ?
C47 C48 C49 107.5(2) . . ?
C51 C48 C49 111.4(2) . . ?
C47 C48 C62 110.2(2) . . ?
C51 C48 C62 101.8(2) . . ?
C49 C48 C62 110.6(2) . . ?
C73 C49 C50 119.0(2) . . ?
C73 C49 C48 120.4(2) . . ?
C50 C49 C48 120.5(2) . . ?
N4 C50 C76 120.2(2) . . ?
N4 C50 C49 121.2(2) . . ?
C76 C50 C49 118.5(2) . . ?
C52 C51 C56 122.4(3) . . ?
C52 C51 C48 127.5(3) . . ?
C56 C51 C48 110.0(3) . . ?
C51 C52 C53 117.3(4) . . ?
C51 C52 H52 121.3 . . ?
C53 C52 H52 121.3 . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 121.9(3) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 118.8(4) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C55 C56 C51 119.7(4) . . ?
C55 C56 C57 131.2(4) . . ?
C51 C56 C57 109.1(3) . . ?
C62 C57 C58 118.3(4) . . ?
C62 C57 C56 108.6(3) . . ?
C58 C57 C56 133.0(3) . . ?
C59 C58 C57 119.4(4) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 122.0(4) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C59 C60 C61 119.7(4) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 118.6(3) . . ?
C62 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C61 C62 C57 122.0(3) . . ?
C61 C62 C48 127.9(3) . . ?
C57 C62 C48 110.1(3) . . ?
C64 C63 C68 119.3(2) . . ?
C64 C63 N4 121.1(2) . . ?
C68 C63 N4 119.6(2) . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 121.5(3) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C65 C66 C67 117.5(2) . . ?
C65 C66 C69 120.4(2) . . ?
C67 C66 C69 122.0(2) . . ?
C68 C67 C66 121.2(3) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C63 120.3(3) . . ?
C67 C68 H68 119.9 . . ?
C63 C68 H68 119.9 . . ?
C72 C69 C71 108.2(3) . . ?
C72 C69 C70 109.2(3) . . ?
C71 C69 C70 108.5(3) . . ?
C72 C69 C66 111.7(2) . . ?
C71 C69 C66 111.0(3) . . ?
C70 C69 C66 108.2(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C49 123.2(2) . . ?
C74 C73 H73 118.4 . . ?
C49 C73 H73 118.4 . . ?
C73 C74 C75 117.2(2) . . ?
C73 C74 C77 119.1(2) . . ?
C75 C74 C77 123.7(2) . . ?
C76 C75 C74 121.2(2) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C50 120.8(2) . . ?
C75 C76 H76 119.6 . . ?
C50 C76 H76 119.6 . . ?
C79 C77 C80 110.2(3) . . ?
C79 C77 C78 108.7(4) . . ?
C80 C77 C78 107.3(3) . . ?
C79 C77 C74 109.0(3) . . ?
C80 C77 C74 111.8(3) . . ?
C78 C77 C74 109.8(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 116.9(2) . . ?
C82 C81 C153 121.8(2) . . ?
C86 C81 C153 121.4(2) . . ?
C81 C82 C83 122.9(2) . . ?
C81 C82 H82 118.6 . . ?
C83 C82 H82 118.6 . . ?
C82 C83 C84 119.1(2) . . ?
C82 C83 C87 119.6(2) . . ?
C84 C83 C87 121.3(2) . . ?
C85 C84 N5 120.4(2) . . ?
C85 C84 C83 118.7(2) . . ?
N5 C84 C83 120.8(2) . . ?
C86 C85 C84 120.7(2) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C85 C86 C81 121.7(2) . . ?
C85 C86 H86 119.1 . . ?
C81 C86 H86 119.1 . . ?
C106 C87 C88 114.7(2) . . ?
C106 C87 C99 111.3(2) . . ?
C88 C87 C99 101.6(2) . . ?
C106 C87 C83 107.30(19) . . ?
C88 C87 C83 111.5(2) . . ?
C99 C87 C83 110.4(2) . . ?
C89 C88 C93 121.0(3) . . ?
C89 C88 C87 128.6(2) . . ?
C93 C88 C87 110.3(3) . . ?
C88 C89 C90 118.6(3) . . ?
C88 C89 H89 120.7 . . ?
C90 C89 H89 120.7 . . ?
C91 C90 C89 119.9(4) . . ?
C91 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
C92 C91 C90 121.5(3) . . ?
C92 C91 H91 119.3 . . ?
C90 C91 H91 119.3 . . ?
C91 C92 C93 119.3(3) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 H92 120.3 . . ?
C92 C93 C88 119.6(4) . . ?
C92 C93 C94 131.6(3) . . ?
C88 C93 C94 108.7(3) . . ?
C95 C94 C99 119.7(4) . . ?
C95 C94 C93 131.3(4) . . ?
C99 C94 C93 109.0(3) . . ?
C96 C95 C94 118.8(4) . . ?
C96 C95 H95 120.6 . . ?
C94 C95 H95 120.6 . . ?
C95 C96 C97 121.3(3) . . ?
C95 C96 H96 119.4 . . ?
C97 C96 H96 119.4 . . ?
C98 C97 C96 119.9(4) . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C99 C98 C97 118.8(4) . . ?
C99 C98 H98 120.6 . . ?
C97 C98 H98 120.6 . . ?
C98 C99 C94 121.5(3) . . ?
C98 C99 C87 128.3(3) . . ?
C94 C99 C87 110.1(3) . . ?
C101 C100 C105 119.6(2) . . ?
C101 C100 N5 119.3(2) . . ?
C105 C100 N5 121.0(2) . . ?
C100 C101 C102 119.9(2) . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 C103 121.4(3) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C102 C103 C104 117.7(2) . . ?
C102 C103 C145 122.3(2) . . ?
C104 C103 C145 120.0(2) . . ?
C105 C104 C103 121.6(2) . . ?
C105 C104 H104 119.2 . . ?
C103 C104 H104 119.2 . . ?
C100 C105 C104 119.8(2) . . ?
C100 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C107 C106 C87 123.8(2) . . ?
C107 C106 S4 111.20(18) . . ?
C87 C106 S4 124.14(18) . . ?
C106 C107 N5 120.8(2) . . ?
C106 C107 C108 113.4(2) . . ?
N5 C107 C108 125.8(2) . . ?
C109 C108 C107 112.3(2) . . ?
C109 C108 H108 123.8 . . ?
C107 C108 H108 123.8 . . ?
C108 C109 C110 128.3(2) . . ?
C108 C109 S4 111.37(18) . . ?
C110 C109 S4 120.32(18) . . ?
C111 C110 C115 115.1(2) . . ?
C111 C110 C109 123.4(2) . . ?
C115 C110 C109 121.5(2) . . ?
C110 C111 C112 123.8(2) . . ?
C110 C111 H111 118.1 . . ?
C112 C111 H111 118.1 . . ?
C113 C112 C111 122.9(2) . . ?
C113 C112 H112 118.6 . . ?
C111 C112 H112 118.6 . . ?
C112 C113 C114 115.1(2) . . ?
C112 C113 C116 123.0(2) . . ?
C114 C113 C116 121.9(2) . . ?
N7 C114 C113 124.7(2) . . ?
N7 C114 C115 113.3(2) . . ?
C113 C114 C115 122.0(2) . . ?
N6 C115 C110 126.2(2) . . ?
N6 C115 C114 112.8(2) . . ?
C110 C115 C114 121.0(2) . . ?
C117 C116 C113 127.9(2) . . ?
C117 C116 S6 110.75(18) . . ?
C113 C116 S6 121.30(18) . . ?
C116 C117 C118 112.5(2) . . ?
C116 C117 H117 123.7 . . ?
C118 C117 H117 123.7 . . ?
C119 C118 N8 120.9(2) . . ?
C119 C118 C117 112.8(2) . . ?
N8 C118 C117 126.3(2) . . ?
C118 C119 C120 124.8(2) . . ?
C118 C119 S6 111.76(18) . . ?
C120 C119 S6 122.82(18) . . ?
C119 C120 C133 107.3(2) . . ?
C119 C120 C132 112.1(2) . . ?
C133 C120 C132 114.5(2) . . ?
C119 C120 C121 111.1(2) . . ?
C133 C120 C121 111.1(2) . . ?
C132 C120 C121 100.6(2) . . ?
C122 C121 C126 121.0(2) . . ?
C122 C121 C120 128.0(2) . . ?
C126 C121 C120 111.0(2) . . ?
C121 C122 C123 117.9(3) . . ?
C121 C122 H122 121.1 . . ?
C123 C122 H122 121.1 . . ?
C124 C123 C122 121.5(3) . . ?
C124 C123 H123 119.2 . . ?
C122 C123 H123 119.2 . . ?
C123 C124 C125 120.4(3) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 H124 119.8 . . ?
C126 C125 C124 118.3(3) . . ?
C126 C125 H125 120.8 . . ?
C124 C125 H125 120.8 . . ?
C125 C126 C121 120.9(3) . . ?
C125 C126 C127 130.5(3) . . ?
C121 C126 C127 108.7(2) . . ?
C128 C127 C132 120.2(3) . . ?
C128 C127 C126 131.1(3) . . ?
C132 C127 C126 108.7(2) . . ?
C127 C128 C129 118.6(3) . . ?
C127 C128 H128 120.7 . . ?
C129 C128 H128 120.7 . . ?
C130 C129 C128 120.6(3) . . ?
C130 C129 H129 119.7 . . ?
C128 C129 H129 119.7 . . ?
C129 C130 C131 120.9(3) . . ?
C129 C130 H130 119.5 . . ?
C131 C130 H130 119.5 . . ?
C132 C131 C130 118.7(3) . . ?
C132 C131 H131 120.7 . . ?
C130 C131 H131 120.7 . . ?
C131 C132 C127 121.0(3) . . ?
C131 C132 C120 128.1(2) . . ?
C127 C132 C120 110.9(2) . . ?
C138 C133 C134 119.1(2) . . ?
C138 C133 C120 118.6(2) . . ?
C134 C133 C120 122.1(2) . . ?
C135 C134 N8 120.7(3) . . ?
C135 C134 C133 118.4(3) . . ?
N8 C134 C133 120.9(2) . . ?
C136 C135 C134 120.8(3) . . ?
C136 C135 H135 119.6 . . ?
C134 C135 H135 119.6 . . ?
C135 C136 C137 121.7(3) . . ?
C135 C136 H136 119.2 . . ?
C137 C136 H136 119.2 . . ?
C138 C137 C136 117.0(3) . . ?
C138 C137 C160 120.5(3) . . ?
C136 C137 C160 122.4(3) . . ?
C137 C138 C133 122.8(3) . . ?
C137 C138 H138 118.6 . . ?
C133 C138 H138 118.6 . . ?
C140 C139 C144 119.6(3) . . ?
C140 C139 N8 119.9(3) . . ?
C144 C139 N8 120.5(3) . . ?
C139 C140 C141 120.3(3) . . ?
C139 C140 H140 119.8 . . ?
C141 C140 H140 119.8 . . ?
C140 C141 C142 121.5(3) . . ?
C140 C141 H141 119.2 . . ?
C142 C141 H141 119.2 . . ?
C141 C142 C143 117.0(3) . . ?
C141 C142 C149 121.0(3) . . ?
C143 C142 C149 121.9(2) . . ?
C144 C143 C142 121.6(3) . . ?
C144 C143 H143 119.2 . . ?
C142 C143 H143 119.2 . . ?
C139 C144 C143 119.9(3) . . ?
C139 C144 H144 120.0 . . ?
C143 C144 H144 120.0 . . ?
C148 C145 C147 107.4(3) . . ?
C148 C145 C103 111.7(2) . . ?
C147 C145 C103 110.5(3) . . ?
C148 C145 C146 109.6(3) . . ?
C147 C145 C146 109.1(3) . . ?
C103 C145 C146 108.4(2) . . ?
C145 C146 H14A 109.5 . . ?
C145 C146 H14B 109.5 . . ?
H14A C146 H14B 109.5 . . ?
C145 C146 H14C 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C145 C147 H14D 109.5 . . ?
C145 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C145 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C145 C148 H14G 109.5 . . ?
C145 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C145 C148 H14I 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C152 C149 C151 107.9(3) . . ?
C152 C149 C142 110.8(2) . . ?
C151 C149 C142 112.6(3) . . ?
C152 C149 C150 108.0(3) . . ?
C151 C149 C150 109.1(3) . . ?
C142 C149 C150 108.3(2) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
C149 C152 H15I 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C157 C153 C159 112.5(5) . . ?
C154 C153 C81 111.4(5) . . ?
C157 C153 C81 111.5(3) . . ?
C159 C153 C81 112.8(3) . . ?
C154 C153 C156 114.4(7) . . ?
C81 C153 C156 111.6(4) . . ?
C157 C153 C155 108.4(5) . . ?
C159 C153 C155 104.0(5) . . ?
C81 C153 C155 107.1(3) . . ?
C154 C153 C158 110.5(9) . . ?
C81 C153 C158 106.0(4) . . ?
C156 C153 C158 102.1(6) . . ?
C153 C154 H15J 109.5 . . ?
C153 C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
C153 C154 H15L 109.5 . . ?
H15J C154 H15L 109.5 . . ?
H15K C154 H15L 109.5 . . ?
C153 C155 H15M 109.5 . . ?
C153 C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C153 C155 H15O 109.5 . . ?
H15M C155 H15O 109.5 . . ?
H15N C155 H15O 109.5 . . ?
C153 C156 H15P 109.5 . . ?
C153 C156 H15Q 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
C153 C156 H15R 109.5 . . ?
H15P C156 H15R 109.5 . . ?
H15Q C156 H15R 109.5 . . ?
C153 C157 H15S 109.5 . . ?
C153 C157 H15T 109.5 . . ?
H15S C157 H15T 109.5 . . ?
C153 C157 H15U 109.5 . . ?
H15S C157 H15U 109.5 . . ?
H15T C157 H15U 109.5 . . ?
C153 C158 H15V 109.5 . . ?
C153 C158 H15W 109.5 . . ?
H15V C158 H15W 109.5 . . ?
C153 C158 H154 109.5 . . ?
H15V C158 H154 109.5 . . ?
H15W C158 H154 109.5 . . ?
C153 C159 H151 109.5 . . ?
C153 C159 H152 109.5 . . ?
H151 C159 H152 109.5 . . ?
C153 C159 H153 109.5 . . ?
H151 C159 H153 109.5 . . ?
H152 C159 H153 109.5 . . ?
C162 C160 C164 115.5(11) . . ?
C165 C160 C161 123.0(9) . . ?
C162 C160 C137 116.0(6) . . ?
C165 C160 C137 115.1(4) . . ?
C164 C160 C137 111.8(5) . . ?
C161 C160 C137 108.2(5) . . ?
C162 C160 C166 101.5(9) . . ?
C164 C160 C166 104.2(8) . . ?
C137 C160 C166 106.0(4) . . ?
C165 C160 C163 103.4(7) . . ?
C161 C160 C163 102.3(6) . . ?
C137 C160 C163 101.6(5) . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C160 C162 H16D 109.5 . . ?
C160 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C160 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C160 C163 H16G 109.5 . . ?
C160 C163 H16H 109.5 . . ?
H16G C163 H16H 109.5 . . ?
C160 C163 H16I 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C160 C164 H16J 109.5 . . ?
C160 C164 H16K 109.5 . . ?
H16J C164 H16K 109.5 . . ?
C160 C164 H16L 109.5 . . ?
H16J C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?
C160 C165 H16M 109.5 . . ?
C160 C165 H16N 109.5 . . ?
H16M C165 H16N 109.5 . . ?
C160 C165 H16O 109.5 . . ?
H16M C165 H16O 109.5 . . ?
H16N C165 H16O 109.5 . . ?
C160 C166 H16P 109.5 . . ?
C160 C166 H16Q 109.5 . . ?
H16P C166 H16Q 109.5 . . ?
C160 C166 H16R 109.5 . . ?
H16P C166 H16R 109.5 . . ?
H16Q C166 H16R 109.5 . . ?
C168 C167 C172 122.1(4) . . ?
C168 C167 H167 118.9 . . ?
C172 C167 H167 118.9 . . ?
C167 C168 C169 120.1(4) . . ?
C167 C168 H168 120.0 . . ?
C169 C168 H168 120.0 . . ?
C168 C169 C170 119.2(3) . . ?
C168 C169 H169 120.4 . . ?
C170 C169 H169 120.4 . . ?
C171 C170 C169 120.0(4) . . ?
C171 C170 H170 120.0 . . ?
C169 C170 H170 120.0 . . ?
C170 C171 C172 120.2(4) . . ?
C170 C171 H171 119.9 . . ?
C172 C171 H171 119.9 . . ?
C167 C172 C171 118.4(3) . . ?
C167 C172 C173 120.9(3) . . ?
C171 C172 C173 120.7(3) . . ?
C172 C173 H17A 109.5 . . ?
C172 C173 H17B 109.5 . . ?
H17A C173 H17B 109.5 . . ?
C172 C173 H17C 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
C175 C174 C179 120.8(4) . . ?
C175 C174 H174 119.6 . . ?
C179 C174 H174 119.6 . . ?
C174 C175 C176 120.1(4) . . ?
C174 C175 H175 120.0 . . ?
C176 C175 H175 120.0 . . ?
C177 C176 C175 120.7(4) . . ?
C177 C176 H176 119.7 . . ?
C175 C176 H176 119.7 . . ?
C176 C177 C178 120.4(4) . . ?
C176 C177 H177 119.8 . . ?
C178 C177 H177 119.8 . . ?
C177 C178 C179 119.1(4) . . ?
C177 C178 H178 120.4 . . ?
C179 C178 H178 120.4 . . ?
C174 C179 C180 114.7(6) . . ?
C174 C179 C178 118.9(4) . . ?
C180 C179 C178 126.4(6) . . ?
C179 C180 H18D 109.5 . . ?
C179 C180 H18E 109.5 . . ?
H18D C180 H18E 109.5 . . ?
C179 C180 H18F 109.5 . . ?
H18D C180 H18F 109.5 . . ?
H18E C180 H18F 109.5 . . ?
C182 C181 C186 120.0 . . ?
C182 C181 H181 120.0 . . ?
C186 C181 H181 120.0 . . ?
C183 C182 C181 120.0 . . ?
C183 C182 H182 120.0 . . ?
C181 C182 H182 120.0 . . ?
C182 C183 C184 120.0 . . ?
C182 C183 H183 120.0 . . ?
C184 C183 H183 120.0 . . ?
C183 C184 C185 120.0 . . ?
C183 C184 H184 120.0 . . ?
C185 C184 H184 120.0 . . ?
C184 C185 C186 120.0 . . ?
C184 C185 H185 120.0 . . ?
C186 C185 H185 120.0 . . ?
C187 C186 C185 122.9(7) . . ?
C187 C186 C181 116.9(7) . . ?
C185 C186 C181 120.0 . . ?
C186 C187 H18G 109.5 . . ?
C186 C187 H18H 109.5 . . ?
H18G C187 H18H 109.5 . . ?
C186 C187 H18I 109.5 . . ?
H18G C187 H18I 109.5 . . ?
H18H C187 H18I 109.5 . . ?
C189 C188 C193 121.3(6) . . ?
C189 C188 H188 119.3 . . ?
C193 C188 H188 119.3 . . ?
C190 C189 C188 120.7(8) . . ?
C190 C189 H189 119.6 . . ?
C188 C189 H189 119.6 . . ?
C191 C190 C189 123.0(9) . . ?
C191 C190 H190 118.5 . . ?
C189 C190 H190 118.5 . . ?
C190 C191 C192 119.2(6) . . ?
C190 C191 H191 120.4 . . ?
C192 C191 H191 120.4 . . ?
C193 C192 C191 117.7(6) . . ?
C193 C192 H192 121.2 . . ?
C191 C192 H192 121.2 . . ?
C188 C193 C192 117.8(6) . . ?
C188 C193 C194 119.5(5) . . ?
C192 C193 C194 122.5(6) . . ?
C193 C194 H19D 109.5 . . ?
C193 C194 H19E 109.5 . . ?
H19D C194 H19E 109.5 . . ?
C193 C194 H19F 109.5 . . ?
H19D C194 H19F 109.5 . . ?
H19E C194 H19F 109.5 . . ?
C200 C195 C196 119.1(5) . . ?
C200 C195 H195 120.5 . . ?
C196 C195 H195 120.5 . . ?
C197 C196 C195 121.9(5) . . ?
C197 C196 H196 119.1 . . ?
C195 C196 H196 119.1 . . ?
C196 C197 C198 119.4(4) . . ?
C196 C197 H197 120.3 . . ?
C198 C197 H197 120.3 . . ?
C197 C198 C199 119.3(5) . . ?
C197 C198 H198 120.3 . . ?
C199 C198 H198 120.3 . . ?
C200 C199 C198 120.3(4) . . ?
C200 C199 H199 119.8 . . ?
C198 C199 H199 119.8 . . ?
C195 C200 C199 120.0(4) . . ?
C195 C200 C201 122.4(4) . . ?
C199 C200 C201 117.6(4) . . ?
C200 C201 H20D 109.5 . . ?
C200 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C200 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C207 C202 C203 118.9(4) . . ?
C207 C202 H202 120.5 . . ?
C203 C202 H202 120.5 . . ?
C204 C203 C202 117.5(4) . . ?
C204 C203 H203 121.3 . . ?
C202 C203 H203 121.3 . . ?
C203 C204 C205 121.9(5) . . ?
C203 C204 H204 119.0 . . ?
C205 C204 H204 119.0 . . ?
C206 C205 C204 119.8(5) . . ?
C206 C205 H205 120.1 . . ?
C204 C205 H205 120.1 . . ?
C207 C206 C205 121.8(5) . . ?
C207 C206 H206 119.1 . . ?
C205 C206 H206 119.1 . . ?
C206 C207 C202 120.2(4) . . ?
C206 C207 C208 122.2(5) . . ?
C202 C207 C208 117.7(5) . . ?
C207 C208 H20G 109.5 . . ?
C207 C208 H20H 109.5 . . ?
H20G C208 H20H 109.5 . . ?
C207 C208 H20I 109.5 . . ?
H20G C208 H20I 109.5 . . ?
H20H C208 H20I 109.5 . . ?
C210 C209 C214 120.0 . . ?
C210 C209 C215 126.5(8) . . ?
C214 C209 C215 113.4(8) . . ?
C211 C210 C209 120.0 . . ?
C211 C210 H210 120.0 . . ?
C209 C210 H210 120.0 . . ?
C210 C211 C212 120.0 . . ?
C210 C211 H211 120.0 . . ?
C212 C211 H211 120.0 . . ?
C211 C212 C213 120.0 . . ?
C211 C212 H212 120.0 . . ?
C213 C212 H212 120.0 . . ?
C214 C213 C212 120.0 . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C209 120.0 . . ?
C213 C214 H214 120.0 . . ?
C209 C214 H214 120.0 . . ?
C209 C215 H21A 109.5 . . ?
C209 C215 H21B 109.5 . . ?
H21A C215 H21B 109.5 . . ?
C209 C215 H21C 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
C35 N1 C8 117.7(2) . . ?
C35 N1 C11 120.8(2) . . ?
C8 N1 C11 119.4(2) . . ?
C43 N2 S2 106.21(19) . . ?
C42 N3 S2 106.35(19) . . ?
C46 N4 C50 118.1(2) . . ?
C46 N4 C63 121.5(2) . . ?
C50 N4 C63 120.4(2) . . ?
C107 N5 C84 118.3(2) . . ?
C107 N5 C100 121.2(2) . . ?
C84 N5 C100 120.2(2) . . ?
C115 N6 S5 106.50(18) . . ?
C114 N7 S5 106.17(18) . . ?
C118 N8 C134 118.2(2) . . ?
C118 N8 C139 121.1(2) . . ?
C134 N8 C139 119.9(2) . . ?
C34 S1 C37 91.70(12) . . ?
N3 S2 N2 100.97(13) . . ?
C47 S3 C44 92.17(12) . . ?
C106 S4 C109 91.73(12) . . ?
N6 S5 N7 101.22(12) . . ?
C119 S6 C116 92.15(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.529(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.522(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.526(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.532(4) . ?
C5 C6 1.392(5) . ?
C5 C10 1.393(4) . ?
C6 C7 1.392(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(4) . ?
C7 H7 0.9500 . ?
C8 N1 1.406(3) . ?
C8 C9 1.409(4) . ?
C9 C10 1.394(4) . ?
C9 C21 1.529(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 C16 1.388(4) . ?
C11 N1 1.437(3) . ?
C12 C13 1.398(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(4) . ?
C14 C17 1.537(4) . ?
C15 C16 1.401(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.527(4) . ?
C17 C19 1.529(4) . ?
C17 C20 1.539(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C34 1.504(3) . ?
C21 C33 1.531(4) . ?
C21 C22 1.538(4) . ?
C22 C23 1.385(4) . ?
C22 C27 1.402(4) . ?
C23 C24 1.393(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.457(5) . ?
C28 C33 1.397(4) . ?
C28 C29 1.405(4) . ?
C29 C30 1.364(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(4) . ?
C32 H32 0.9500 . ?
C34 C35 1.371(3) . ?
C34 S1 1.719(3) . ?
C35 N1 1.399(3) . ?
C35 C36 1.425(3) . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.459(3) . ?
C37 S1 1.738(3) . ?
C38 C39 1.382(3) . ?
C38 C43 1.443(3) . ?
C39 C40 1.413(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.441(4) . ?
C41 C44 1.454(3) . ?
C42 N3 1.341(3) . ?
C42 C43 1.437(3) . ?
C43 N2 1.343(3) . ?
C44 C45 1.379(3) . ?
C44 S3 1.735(3) . ?
C45 C46 1.429(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(3) . ?
C46 N4 1.396(3) . ?
C47 C48 1.494(3) . ?
C47 S3 1.728(2) . ?
C48 C51 1.519(4) . ?
C48 C49 1.534(3) . ?
C48 C62 1.539(4) . ?
C49 C73 1.393(3) . ?
C49 C50 1.406(3) . ?
C50 N4 1.404(3) . ?
C50 C76 1.405(3) . ?
C51 C52 1.387(5) . ?
C51 C56 1.404(4) . ?
C52 C53 1.395(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.422(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.360(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.468(6) . ?
C57 C62 1.397(4) . ?
C57 C58 1.420(5) . ?
C58 C59 1.369(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.404(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(5) . ?
C61 H61 0.9500 . ?
C63 C64 1.387(4) . ?
C63 C68 1.389(4) . ?
C63 N4 1.430(3) . ?
C64 C65 1.384(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.393(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.402(4) . ?
C66 C69 1.534(4) . ?
C67 C68 1.384(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C72 1.524(4) . ?
C69 C71 1.529(4) . ?
C69 C70 1.532(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.389(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.394(4) . ?
C74 C77 1.542(4) . ?
C75 C76 1.393(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C79 1.521(5) . ?
C77 C80 1.530(5) . ?
C77 C78 1.531(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.393(3) . ?
C81 C86 1.397(4) . ?
C81 C153 1.534(4) . ?
C82 C83 1.396(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.405(3) . ?
C83 C87 1.542(3) . ?
C84 C85 1.401(3) . ?
C84 N5 1.402(3) . ?
C85 C86 1.386(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C106 1.495(3) . ?
C87 C88 1.527(4) . ?
C87 C99 1.537(4) . ?
C88 C89 1.376(4) . ?
C88 C93 1.409(4) . ?
C89 C90 1.400(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.399(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.359(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.392(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.465(5) . ?
C94 C95 1.398(5) . ?
C94 C99 1.404(4) . ?
C95 C96 1.381(8) . ?
C95 H95 0.9500 . ?
C96 C97 1.402(8) . ?
C96 H96 0.9500 . ?
C97 C98 1.394(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.376(5) . ?
C98 H98 0.9500 . ?
C100 C101 1.388(4) . ?
C100 C105 1.388(4) . ?
C100 N5 1.432(3) . ?
C101 C102 1.392(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.393(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.393(4) . ?
C103 C145 1.538(4) . ?
C104 C105 1.390(4) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.374(3) . ?
C106 S4 1.729(2) . ?
C107 N5 1.393(3) . ?
C107 C108 1.424(3) . ?
C108 C109 1.374(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.461(3) . ?
C109 S4 1.743(3) . ?
C110 C111 1.381(3) . ?
C110 C115 1.430(3) . ?
C111 C112 1.420(3) . ?
C111 H111 0.9500 . ?
C112 C113 1.376(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.435(3) . ?
C113 C116 1.458(3) . ?
C114 N7 1.350(3) . ?
C114 C115 1.439(3) . ?
C115 N6 1.351(3) . ?
C116 C117 1.385(3) . ?
C116 S6 1.734(3) . ?
C117 C118 1.427(3) . ?
C117 H117 0.9500 . ?
C118 C119 1.367(3) . ?
C118 N8 1.399(3) . ?
C119 C120 1.499(3) . ?
C119 S6 1.721(2) . ?
C120 C133 1.524(3) . ?
C120 C132 1.531(4) . ?
C120 C121 1.537(4) . ?
C121 C122 1.385(4) . ?
C121 C126 1.398(4) . ?
C122 C123 1.400(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.387(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.397(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.393(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.464(4) . ?
C127 C128 1.392(4) . ?
C127 C132 1.403(4) . ?
C128 C129 1.395(5) . ?
C128 H128 0.9500 . ?
C129 C130 1.390(5) . ?
C129 H129 0.9500 . ?
C130 C131 1.388(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.380(4) . ?
C131 H131 0.9500 . ?
C133 C138 1.400(4) . ?
C133 C134 1.409(4) . ?
C134 C135 1.399(4) . ?
C134 N8 1.406(3) . ?
C135 C136 1.389(4) . ?
C135 H135 0.9500 . ?
C136 C137 1.395(5) . ?
C136 H136 0.9500 . ?
C137 C138 1.388(4) . ?
C137 C160 1.536(5) . ?
C138 H138 0.9500 . ?
C139 C140 1.382(4) . ?
C139 C144 1.386(4) . ?
C139 N8 1.437(4) . ?
C140 C141 1.392(4) . ?
C140 H140 0.9500 . ?
C141 C142 1.399(4) . ?
C141 H141 0.9500 . ?
C142 C143 1.400(4) . ?
C142 C149 1.531(4) . ?
C143 C144 1.395(4) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C145 C148 1.525(4) . ?
C145 C147 1.538(4) . ?
C145 C146 1.539(5) . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
C149 C152 1.528(4) . ?
C149 C151 1.530(4) . ?
C149 C150 1.543(5) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C153 C154 1.388(9) . ?
C153 C157 1.454(8) . ?
C153 C159 1.524(6) . ?
C153 C156 1.534(8) . ?
C153 C155 1.635(7) . ?
C153 C158 1.654(11) . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C154 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 H15O 0.9800 . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C156 H15R 0.9800 . ?
C157 H15S 0.9800 . ?
C157 H15T 0.9800 . ?
C157 H15U 0.9800 . ?
C158 H15V 0.9800 . ?
C158 H15W 0.9800 . ?
C158 H154 0.9800 . ?
C159 H151 0.9800 . ?
C159 H152 0.9800 . ?
C159 H153 0.9800 . ?
C160 C162 1.426(12) . ?
C160 C165 1.421(11) . ?
C160 C164 1.443(13) . ?
C160 C161 1.519(13) . ?
C160 C166 1.708(10) . ?
C160 C163 1.737(12) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C165 H16M 0.9800 . ?
C165 H16N 0.9800 . ?
C165 H16O 0.9800 . ?
C166 H16P 0.9800 . ?
C166 H16Q 0.9800 . ?
C166 H16R 0.9800 . ?
C167 C168 1.362(6) . ?
C167 C172 1.378(4) . ?
C167 H167 0.9500 . ?
C168 C169 1.366(9) . ?
C168 H168 0.9500 . ?
C169 C170 1.407(8) . ?
C169 H169 0.9500 . ?
C170 C171 1.379(5) . ?
C170 H170 0.9500 . ?
C171 C172 1.385(4) . ?
C171 H171 0.9500 . ?
C172 C173 1.498(5) . ?
C173 H17A 0.9800 . ?
C173 H17B 0.9800 . ?
C173 H17C 0.9800 . ?
C174 C175 1.355(7) . ?
C174 C179 1.377(7) . ?
C174 H174 0.9500 . ?
C175 C176 1.388(6) . ?
C175 H175 0.9500 . ?
C176 C177 1.362(6) . ?
C176 H176 0.9500 . ?
C177 C178 1.369(6) . ?
C177 H177 0.9500 . ?
C178 C179 1.431(7) . ?
C178 H178 0.9500 . ?
C179 C180 1.428(11) . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C180 H18F 0.9800 . ?
C181 C182 1.3900 . ?
C181 C186 1.3900 . ?
C181 H181 0.9500 . ?
C182 C183 1.3900 . ?
C182 H182 0.9500 . ?
C183 C184 1.3900 . ?
C183 H183 0.9500 . ?
C184 C185 1.3900 . ?
C184 H184 0.9500 . ?
C185 C186 1.3900 . ?
C185 H185 0.9500 . ?
C186 C187 1.343(11) . ?
C187 H18G 0.9800 . ?
C187 H18H 0.9800 . ?
C187 H18I 0.9800 . ?
C188 C189 1.333(9) . ?
C188 C193 1.373(6) . ?
C188 H188 0.9500 . ?
C189 C190 1.311(12) . ?
C189 H189 0.9500 . ?
C190 C191 1.299(15) . ?
C190 H190 0.9500 . ?
C191 C192 1.433(14) . ?
C191 H191 0.9500 . ?
C192 C193 1.394(8) . ?
C192 H192 0.9500 . ?
C193 C194 1.511(10) . ?
C194 H19D 0.9800 . ?
C194 H19E 0.9800 . ?
C194 H19F 0.9800 . ?
C195 C200 1.373(6) . ?
C195 C196 1.382(7) . ?
C195 H195 0.9500 . ?
C196 C197 1.373(10) . ?
C196 H196 0.9500 . ?
C197 C198 1.375(10) . ?
C197 H197 0.9500 . ?
C198 C199 1.402(7) . ?
C198 H198 0.9500 . ?
C199 C200 1.385(6) . ?
C199 H199 0.9500 . ?
C200 C201 1.512(6) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 C207 1.411(6) . ?
C202 C203 1.437(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.365(7) . ?
C203 H203 0.9500 . ?
C204 C205 1.391(7) . ?
C204 H204 0.9500 . ?
C205 C206 1.349(8) . ?
C205 H205 0.9500 . ?
C206 C207 1.344(7) . ?
C206 H206 0.9500 . ?
C207 C208 1.502(7) . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C208 H20I 0.9800 . ?
C209 C210 1.3900 . ?
C209 C214 1.3900 . ?
C209 C215 1.420(10) . ?
C210 C211 1.3900 . ?
C210 H210 0.9500 . ?
C211 C212 1.3900 . ?
C211 H211 0.9500 . ?
C212 C213 1.3900 . ?
C212 H212 0.9500 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
C215 H21A 0.9800 . ?
C215 H21B 0.9800 . ?
C215 H21C 0.9800 . ?
N2 S2 1.619(3) . ?
N3 S2 1.616(3) . ?
N6 S5 1.613(2) . ?
N7 S5 1.617(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346562
