#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:07:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/16/1571617.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_1571617
loop_
_publ_author_name
'Wang, Yi'
'Zhang, Yurou'
'Liang, Jiefeng'
'Tan, Bowen'
'Deng, Chong'
'Huang, Wenliang'
_publ_section_title
;
 Neutral inverse-sandwich rare-earth metal complexes of the benzene
 tetraanion.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              8740
_journal_page_last               8749
_journal_paper_doi               10.1039/d4sc02491e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C80 H120 N4 Y2'
_chemical_formula_sum            'C80 H120 N4 Y2'
_chemical_formula_weight         1315.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-26
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.683(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8724(5)
_cell_length_b                   21.9655(2)
_cell_length_c                   25.9782(4)
_cell_measurement_reflns_used    96428
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.2590
_cell_measurement_theta_min      2.0840
_cell_volume                     14720.7(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189297
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.550
_diffrn_reflns_theta_min         2.015
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             5648
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1588
_refine_ls_number_reflns         38188
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+61.3981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21582
_reflns_number_total             38188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02491e3.cif
_cod_data_source_block           3_CCDC7
_cod_depositor_comments
'Adding full bibliography for 1571610--1571617.cif.'
_cod_database_code               1571617
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C12 \\sim C15-C12
 with sigma of 0.02
 C14-C13 \\sim C16-C15
 with sigma of 0.02
3. Rigid bond restraints
 C29, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C57, C58
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
C56 \\sim C55 \\sim C54 \\sim C57 \\sim C58: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
5.a Riding coordinates:
 C1(H1A,H1B,H1C)
5.b Ternary CH refined with riding coordinates:
 C12(H12), C17(H17), C28(H28), C33(H33), C49(H49), C54(H54), C65(H65),
 C70(H70), C92(H92), C97(H97), C108(H108), C113(H113), C129(H129), C134(H134),
 C145(H145), C150(H150)
5.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C18(H18A,H18B), C20(H20A,H20B), C29(H29A,
 H29B), C31(H31A,H31B), C34(H34A,H34B), C36(H36A,H36B), C50(H50A,H50B),
 C52(H52A,H52B), C55(H55A,H55B), C57(H57A,H57B), C66(H66A,H66B), C68(H68A,H68B),
  C71(H71A,H71B), C73(H73A,H73B), C93(H93A,H93B), C95(H95A,H95B), C98(H98A,
 H98B), C100(H10A,H10B), C109(H10F,H10G), C111(H11D,H11E), C114(H11I,H11J),
 C116(H11N,H11O), C130(H13C,H13D), C132(H13H,H13I), C135(H13M,H13N), C137(H13R,
 H13S), C146(H14D,H14E), C148(H14I,H14J), C151(H15C,H15D), C153(H15H,H15I)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C24(H24), C25(H25), C26(H26), C40(H40),
 C45(H45), C46(H46), C47(H47), C61(H61), C62(H62), C63(H63), C75(H75), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C83(H83), C88(H88), C89(H89),
 C90(H90), C104(H104), C105(H105), C106(H106), C120(H120), C125(H125),
 C126(H126), C127(H127), C141(H141), C142(H142), C143(H143), C155(H155),
 C156(H156), C157(H157), C158(H158), C159(H159), C160(H160)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C74(H74A,
 H74B,H74C), C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C94(H94A,H94B,H94C),
 C96(H96A,H96B,H96C), C99(H99A,H99B,H99C), C101(H10C,H10D,H10E), C110(H11A,H11B,
 H11C), C112(H11F,H11G,H11H), C115(H11K,H11L,H11M), C117(H11P,H11Q,H11R),
 C118(H11S,H11T,H11U), C122(H12A,H12B,H12C), C131(H13E,H13F,H13G), C133(H13J,
 H13K,H13L), C136(H13O,H13P,H13Q), C138(H13T,H13U,H13V), C147(H14F,H14G,H14H),
 C149(H14K,H14L,H14M), C152(H15E,H15F,H15G), C154(H15J,H15K,H15L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Y1 Y 0.11792(2) 0.74375(2) 0.10877(2) 0.02764(11) Uani 1 1 d . . . . .
Y2 Y 0.26546(2) 0.74429(2) 0.13526(2) 0.02561(10) Uani 1 1 d . . . . .
N1 N 0.03407(15) 0.75148(19) 0.02883(16) 0.0345(9) Uani 1 1 d . . . . .
N2 N 0.06108(14) 0.73574(17) 0.15100(16) 0.0271(8) Uani 1 1 d . . . . .
N3 N 0.33451(14) 0.67754(16) 0.14551(15) 0.0223(8) Uani 1 1 d . . . . .
N4 N 0.33493(14) 0.80993(16) 0.14719(15) 0.0245(8) Uani 1 1 d . . . . .
C1 C -0.0612(2) 0.7539(3) -0.0329(2) 0.0522(15) Uani 1 1 d . . . . .
H1A H -0.051324 0.769035 -0.061213 0.078 Uiso 1 1 d R U . . .
H1B H -0.085734 0.781235 -0.029743 0.078 Uiso 1 1 d R U . . .
H1C H -0.076564 0.714365 -0.044203 0.078 Uiso 1 1 d R U . . .
C2 C -0.01316(18) 0.7493(2) 0.0254(2) 0.0357(11) Uani 1 1 d . . . . .
C3 C -0.02409(18) 0.7434(2) 0.0726(2) 0.0386(12) Uani 1 1 d . . . . .
H3 H -0.059894 0.743198 0.063349 0.046 Uiso 1 1 calc R U . . .
C4 C 0.00981(17) 0.7377(2) 0.1315(2) 0.0316(11) Uani 1 1 d . . . . .
C5 C -0.0142(2) 0.7346(3) 0.1721(2) 0.0456(14) Uani 1 1 d . . . . .
H5A H -0.001733 0.698179 0.196226 0.068 Uiso 1 1 calc R U . . .
H5B H -0.052043 0.732609 0.149871 0.068 Uiso 1 1 calc R U . . .
H5C H -0.004637 0.770926 0.196533 0.068 Uiso 1 1 calc R U . . .
C6 C 0.03920(18) 0.7568(3) -0.0237(2) 0.0393(12) Uani 1 1 d . . . . .
C7 C 0.0402(2) 0.7038(3) -0.0532(3) 0.0521(16) Uani 1 1 d . . . . .
C8 C 0.0475(2) 0.7102(4) -0.1030(3) 0.0642(19) Uani 1 1 d . . . . .
H8 H 0.047857 0.674978 -0.124058 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0541(3) 0.7655(4) -0.1212(3) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.058392 0.768634 -0.155268 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0547(3) 0.8169(3) -0.0916(3) 0.0647(19) Uani 1 1 d . . . . .
H10 H 0.059784 0.855220 -0.105264 0.078 Uiso 1 1 calc R U . . .
C11 C 0.0479(2) 0.8146(3) -0.0416(2) 0.0501(15) Uani 1 1 d . . . . .
C12 C 0.0329(3) 0.6415(4) -0.0333(4) 0.1070(15) Uani 1 1 d D U . . .
H12 H 0.029841 0.643999 0.003508 0.128 Uiso 1 1 calc R U . . .
C13 C -0.0229(4) 0.6155(4) -0.0881(4) 0.1105(16) Uani 1 1 d D U . . .
H13A H -0.044490 0.650673 -0.109330 0.133 Uiso 1 1 calc R U . . .
H13B H -0.014375 0.592025 -0.115289 0.133 Uiso 1 1 calc R U . . .
C14 C -0.0504(4) 0.5799(4) -0.0696(5) 0.122(2) Uani 1 1 d D U . . .
H14A H -0.043468 0.537019 -0.073983 0.183 Uiso 1 1 calc R U . . .
H14B H -0.087448 0.588237 -0.092466 0.183 Uiso 1 1 calc R U . . .
H14C H -0.040231 0.588563 -0.028948 0.183 Uiso 1 1 calc R U . . .
C15 C 0.0798(4) 0.5980(4) -0.0267(4) 0.1059(16) Uani 1 1 d D U . . .
H15A H 0.075825 0.588944 -0.065842 0.127 Uiso 1 1 calc R U . . .
H15B H 0.112460 0.621085 -0.006314 0.127 Uiso 1 1 calc R U . . .
C16 C 0.0855(4) 0.5410(4) 0.0028(4) 0.1068(18) Uani 1 1 d D U . . .
H16A H 0.057994 0.513007 -0.021712 0.160 Uiso 1 1 calc R U . . .
H16B H 0.082949 0.547989 0.038762 0.160 Uiso 1 1 calc R U . . .
H16C H 0.119349 0.523255 0.011642 0.160 Uiso 1 1 calc R U . . .
C17 C 0.0531(2) 0.8735(3) -0.0057(3) 0.0540(16) Uani 1 1 d . . . . .
H17 H 0.066774 0.860714 0.035497 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0008(3) 0.9007(4) -0.0228(3) 0.077(2) Uani 1 1 d . . . . .
H18A H -0.019296 0.872272 -0.011132 0.092 Uiso 1 1 calc R U . . .
H18B H 0.005542 0.938694 -0.000477 0.092 Uiso 1 1 calc R U . . .
C19 C -0.0309(3) 0.9154(4) -0.0850(3) 0.098(3) Uani 1 1 d . . . . .
H19A H -0.041865 0.877565 -0.107195 0.147 Uiso 1 1 calc R U . . .
H19B H -0.010178 0.939591 -0.098748 0.147 Uiso 1 1 calc R U . . .
H19C H -0.061543 0.938733 -0.089848 0.147 Uiso 1 1 calc R U . . .
C20 C 0.0919(2) 0.9202(3) -0.0087(3) 0.0583(17) Uani 1 1 d . . . . .
H20A H 0.121407 0.898039 -0.009432 0.070 Uiso 1 1 calc R U . . .
H20B H 0.074556 0.943474 -0.045057 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1117(3) 0.9631(4) 0.0400(4) 0.091(3) Uani 1 1 d . . . . .
H21A H 0.136371 0.991110 0.036101 0.137 Uiso 1 1 calc R U . . .
H21B H 0.129245 0.940420 0.076223 0.137 Uiso 1 1 calc R U . . .
H21C H 0.082832 0.986316 0.040230 0.137 Uiso 1 1 calc R U . . .
C22 C 0.09484(18) 0.7273(2) 0.2112(2) 0.0341(11) Uani 1 1 d . . . . .
C23 C 0.1180(2) 0.7786(3) 0.2453(2) 0.0498(15) Uani 1 1 d . . . . .
C24 C 0.1580(3) 0.7674(4) 0.3012(3) 0.0645(19) Uani 1 1 d . . . . .
H24 H 0.175597 0.800892 0.325227 0.077 Uiso 1 1 calc R U . . .
C25 C 0.1719(3) 0.7094(4) 0.3214(3) 0.071(2) Uani 1 1 d . . . . .
H25 H 0.199331 0.703388 0.358953 0.085 Uiso 1 1 calc R U . . .
C26 C 0.1474(3) 0.6605(4) 0.2890(3) 0.0641(19) Uani 1 1 d . . . . .
H26 H 0.157468 0.620815 0.304435 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1078(2) 0.6674(3) 0.2333(2) 0.0436(14) Uani 1 1 d . . . . .
C28 C 0.0978(3) 0.8436(3) 0.2237(3) 0.085(2) Uani 1 1 d . U . . .
H28 H 0.072496 0.844478 0.181906 0.102 Uiso 1 1 calc R U . . .
C29 C 0.0721(3) 0.8704(4) 0.2667(5) 0.107(3) Uani 1 1 d . U . . .
H29A H 0.046629 0.840576 0.267240 0.128 Uiso 1 1 calc R U . . .
H29B H 0.100052 0.874468 0.306499 0.128 Uiso 1 1 calc R U . . .
C30 C 0.0479(5) 0.9263(5) 0.2483(6) 0.152(4) Uani 1 1 d . U . . .
H30A H 0.024799 0.924621 0.206892 0.228 Uiso 1 1 calc R U . . .
H30B H 0.074121 0.957927 0.256063 0.228 Uiso 1 1 calc R U . . .
H30C H 0.027637 0.935803 0.269116 0.228 Uiso 1 1 calc R U . . .
C31 C 0.1493(4) 0.8836(3) 0.2379(4) 0.087(2) Uani 1 1 d . U . . .
H31A H 0.164526 0.896767 0.278706 0.105 Uiso 1 1 calc R U . . .
H31B H 0.175140 0.857616 0.233199 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1399(5) 0.9350(5) 0.2030(5) 0.137(4) Uani 1 1 d . U . . .
H32A H 0.113768 0.925302 0.163793 0.205 Uiso 1 1 calc R U . . .
H32B H 0.172079 0.947650 0.202104 0.205 Uiso 1 1 calc R U . . .
H32C H 0.127162 0.968206 0.218458 0.205 Uiso 1 1 calc R U . . .
C33 C 0.0778(3) 0.6115(3) 0.1980(3) 0.0574(17) Uani 1 1 d . . . . .
H33 H 0.042368 0.626657 0.171331 0.069 Uiso 1 1 calc R U . . .
C34 C 0.0695(3) 0.5603(3) 0.2335(3) 0.073(2) Uani 1 1 d . . . . .
H34A H 0.050704 0.526367 0.207384 0.087 Uiso 1 1 calc R U . . .
H34B H 0.103767 0.544655 0.261632 0.087 Uiso 1 1 calc R U . . .
C35 C 0.0404(3) 0.5795(4) 0.2648(4) 0.091(3) Uani 1 1 d . . . . .
H35A H 0.006516 0.595340 0.237396 0.137 Uiso 1 1 calc R U . . .
H35B H 0.059759 0.611413 0.292511 0.137 Uiso 1 1 calc R U . . .
H35C H 0.035577 0.544572 0.285357 0.137 Uiso 1 1 calc R U . . .
C36 C 0.1005(3) 0.5861(3) 0.1593(3) 0.0661(19) Uani 1 1 d . . . . .
H36A H 0.074371 0.558753 0.130587 0.079 Uiso 1 1 calc R U . . .
H36B H 0.105697 0.620530 0.137836 0.079 Uiso 1 1 calc R U . . .
C37 C 0.1503(3) 0.5520(3) 0.1880(4) 0.080(2) Uani 1 1 d . . . . .
H37A H 0.164974 0.546495 0.160899 0.120 Uiso 1 1 calc R U . . .
H37B H 0.143923 0.512115 0.200521 0.120 Uiso 1 1 calc R U . . .
H37C H 0.174685 0.575019 0.221604 0.120 Uiso 1 1 calc R U . . .
C38 C 0.41734(19) 0.6331(2) 0.1570(2) 0.0360(12) Uani 1 1 d . . . . .
H38A H 0.440409 0.625253 0.197757 0.054 Uiso 1 1 calc R U . . .
H38B H 0.438097 0.642402 0.136775 0.054 Uiso 1 1 calc R U . . .
H38C H 0.396080 0.596934 0.139804 0.054 Uiso 1 1 calc R U . . .
C39 C 0.38236(17) 0.6868(2) 0.15189(19) 0.0254(10) Uani 1 1 d . . . . .
C40 C 0.40398(17) 0.7440(2) 0.15495(18) 0.0272(10) Uani 1 1 d . . . . .
H40 H 0.438433 0.744011 0.159219 0.033 Uiso 1 1 calc R U . . .
C41 C 0.38265(17) 0.8015(2) 0.15268(19) 0.0266(10) Uani 1 1 d . . . . .
C42 C 0.4166(2) 0.8555(2) 0.1564(2) 0.0393(13) Uani 1 1 d . . . . .
H42A H 0.406418 0.871864 0.117741 0.059 Uiso 1 1 calc R U . . .
H42B H 0.452953 0.842567 0.173304 0.059 Uiso 1 1 calc R U . . .
H42C H 0.412470 0.887082 0.180704 0.059 Uiso 1 1 calc R U . . .
C43 C 0.31699(17) 0.6162(2) 0.1445(2) 0.0264(10) Uani 1 1 d . . . . .
C44 C 0.28382(19) 0.5898(2) 0.0914(2) 0.0311(11) Uani 1 1 d . . . . .
C45 C 0.2653(2) 0.5312(2) 0.0922(3) 0.0461(14) Uani 1 1 d . . . . .
H45 H 0.242936 0.512234 0.056887 0.055 Uiso 1 1 calc R U . . .
C46 C 0.2787(3) 0.5005(3) 0.1428(3) 0.0542(17) Uani 1 1 d . . . . .
H46 H 0.265599 0.460688 0.142202 0.065 Uiso 1 1 calc R U . . .
C47 C 0.3106(2) 0.5269(2) 0.1940(3) 0.0474(15) Uani 1 1 d . . . . .
H47 H 0.319466 0.504876 0.228664 0.057 Uiso 1 1 calc R U . . .
C48 C 0.33063(19) 0.5851(2) 0.1970(2) 0.0330(11) Uani 1 1 d . . . . .
C49 C 0.26983(19) 0.6242(2) 0.0353(2) 0.0346(11) Uani 1 1 d . . . . .
H49 H 0.267796 0.668292 0.043745 0.042 Uiso 1 1 calc R U . . .
C50 C 0.2162(2) 0.6061(3) -0.0114(2) 0.0546(16) Uani 1 1 d . . . . .
H50A H 0.217731 0.563477 -0.023050 0.066 Uiso 1 1 calc R U . . .
H50B H 0.191277 0.607529 0.005059 0.066 Uiso 1 1 calc R U . . .
C51 C 0.1962(3) 0.6460(4) -0.0646(3) 0.079(2) Uani 1 1 d . . . . .
H51A H 0.160129 0.635142 -0.090191 0.119 Uiso 1 1 calc R U . . .
H51B H 0.217475 0.639926 -0.084714 0.119 Uiso 1 1 calc R U . . .
H51C H 0.197888 0.688790 -0.053143 0.119 Uiso 1 1 calc R U . . .
C52 C 0.3114(2) 0.6187(2) 0.0134(2) 0.0433(13) Uani 1 1 d . . . . .
H52A H 0.343258 0.601224 0.044569 0.052 Uiso 1 1 calc R U . . .
H52B H 0.298761 0.589746 -0.019295 0.052 Uiso 1 1 calc R U . . .
C53 C 0.3252(3) 0.6787(3) -0.0061(3) 0.0607(17) Uani 1 1 d . . . . .
H53A H 0.293830 0.696788 -0.036549 0.091 Uiso 1 1 calc R U . . .
H53B H 0.350476 0.671085 -0.020855 0.091 Uiso 1 1 calc R U . . .
H53C H 0.340116 0.706765 0.026689 0.091 Uiso 1 1 calc R U . . .
C54 C 0.3652(2) 0.6139(3) 0.2548(3) 0.0571(9) Uani 1 1 d . U . . .
H54 H 0.388225 0.643107 0.247540 0.069 Uiso 1 1 calc R U . . .
C55 C 0.3338(2) 0.6522(3) 0.2776(3) 0.0560(9) Uani 1 1 d . U . . .
H55A H 0.358371 0.674991 0.311933 0.067 Uiso 1 1 calc R U . . .
H55B H 0.313214 0.682402 0.247855 0.067 Uiso 1 1 calc R U . . .
C56 C 0.2974(2) 0.6167(3) 0.2940(3) 0.0554(12) Uani 1 1 d . U . . .
H56A H 0.275319 0.590341 0.261834 0.083 Uiso 1 1 calc R U . . .
H56B H 0.275695 0.645073 0.302680 0.083 Uiso 1 1 calc R U . . .
H56C H 0.317649 0.591654 0.327979 0.083 Uiso 1 1 calc R U . . .
C57 C 0.4017(2) 0.5692(3) 0.3017(3) 0.0623(10) Uani 1 1 d . U . . .
H57A H 0.416605 0.590366 0.339290 0.075 Uiso 1 1 calc R U . . .
H57B H 0.380761 0.534682 0.304234 0.075 Uiso 1 1 calc R U . . .
C58 C 0.4436(3) 0.5451(3) 0.2921(3) 0.0713(12) Uani 1 1 d . U . . .
H58A H 0.429514 0.519844 0.257264 0.107 Uiso 1 1 calc R U . . .
H58B H 0.466300 0.520285 0.325225 0.107 Uiso 1 1 calc R U . . .
H58C H 0.463595 0.578761 0.287227 0.107 Uiso 1 1 calc R U . . .
C59 C 0.31494(18) 0.8706(2) 0.1404(2) 0.0273(10) Uani 1 1 d . . . . .
C60 C 0.31102(18) 0.8991(2) 0.1868(2) 0.0299(11) Uani 1 1 d . . . . .
C61 C 0.2879(2) 0.9563(2) 0.1775(2) 0.0392(12) Uani 1 1 d . . . . .
H61 H 0.284841 0.976270 0.208288 0.047 Uiso 1 1 calc R U . . .
C62 C 0.2693(2) 0.9844(2) 0.1248(2) 0.0449(14) Uani 1 1 d . . . . .
H62 H 0.253382 1.023289 0.119413 0.054 Uiso 1 1 calc R U . . .
C63 C 0.2736(2) 0.9563(2) 0.0795(2) 0.0420(13) Uani 1 1 d . . . . .
H63 H 0.261256 0.976538 0.043485 0.050 Uiso 1 1 calc R U . . .
C64 C 0.29576(19) 0.8989(2) 0.0859(2) 0.0300(11) Uani 1 1 d . . . . .
C65 C 0.33167(19) 0.8684(2) 0.2459(2) 0.0341(11) Uani 1 1 d . . . . .
H65 H 0.326626 0.823623 0.238364 0.041 Uiso 1 1 calc R U . . .
C66 C 0.3019(2) 0.8852(3) 0.2795(2) 0.0464(14) Uani 1 1 d . . . . .
H66A H 0.264338 0.884945 0.252906 0.056 Uiso 1 1 calc R U . . .
H66B H 0.311402 0.927184 0.294416 0.056 Uiso 1 1 calc R U . . .
C67 C 0.3118(3) 0.8429(3) 0.3298(3) 0.068(2) Uani 1 1 d . . . . .
H67A H 0.304538 0.800812 0.315969 0.102 Uiso 1 1 calc R U . . .
H67B H 0.289136 0.854268 0.347244 0.102 Uiso 1 1 calc R U . . .
H67C H 0.348089 0.846370 0.358695 0.102 Uiso 1 1 calc R U . . .
C68 C 0.3905(2) 0.8783(3) 0.2815(2) 0.0493(15) Uani 1 1 d . . . . .
H68A H 0.402349 0.856125 0.318369 0.059 Uiso 1 1 calc R U . . .
H68B H 0.408359 0.860167 0.260280 0.059 Uiso 1 1 calc R U . . .
C69 C 0.4071(3) 0.9438(3) 0.2944(3) 0.080(2) Uani 1 1 d . . . . .
H69A H 0.398138 0.965679 0.258266 0.120 Uiso 1 1 calc R U . . .
H69B H 0.444608 0.945787 0.318641 0.120 Uiso 1 1 calc R U . . .
H69C H 0.389193 0.962675 0.314708 0.120 Uiso 1 1 calc R U . . .
C70 C 0.2999(2) 0.8672(2) 0.0354(2) 0.0327(11) Uani 1 1 d . . . . .
H70 H 0.329003 0.837307 0.052906 0.039 Uiso 1 1 calc R U . . .
C71 C 0.2515(2) 0.8301(2) -0.0017(2) 0.0366(12) Uani 1 1 d . . . . .
H71A H 0.259191 0.804306 -0.028168 0.044 Uiso 1 1 calc R U . . .
H71B H 0.244056 0.802508 0.023830 0.044 Uiso 1 1 calc R U . . .
C72 C 0.2031(2) 0.8666(3) -0.0372(2) 0.0454(14) Uani 1 1 d . . . . .
H72A H 0.207465 0.888547 -0.067577 0.068 Uiso 1 1 calc R U . . .
H72B H 0.197125 0.895883 -0.012314 0.068 Uiso 1 1 calc R U . . .
H72C H 0.173282 0.839113 -0.054712 0.068 Uiso 1 1 calc R U . . .
C73 C 0.3149(2) 0.9111(2) -0.0003(2) 0.0398(12) Uani 1 1 d . . . . .
H73A H 0.286449 0.940711 -0.019657 0.048 Uiso 1 1 calc R U . . .
H73B H 0.346148 0.934148 0.025823 0.048 Uiso 1 1 calc R U . . .
C74 C 0.3258(2) 0.8792(3) -0.0453(3) 0.0556(16) Uani 1 1 d . . . . .
H74A H 0.293741 0.861063 -0.074500 0.083 Uiso 1 1 calc R U . . .
H74B H 0.351668 0.847143 -0.026955 0.083 Uiso 1 1 calc R U . . .
H74C H 0.339128 0.908703 -0.063717 0.083 Uiso 1 1 calc R U . . .
C75 C 0.18423(18) 0.6814(2) 0.1032(2) 0.0361(12) Uani 1 1 d . . . . .
H75 H 0.176139 0.640558 0.090137 0.043 Uiso 1 1 calc R U . . .
C76 C 0.17734(19) 0.7305(3) 0.0623(2) 0.0390(13) Uani 1 1 d . . . . .
H76 H 0.170954 0.721161 0.023998 0.047 Uiso 1 1 calc R U . . .
C77 C 0.18024(18) 0.7928(2) 0.0803(2) 0.0353(12) Uani 1 1 d . . . . .
H77 H 0.172983 0.824633 0.053037 0.042 Uiso 1 1 calc R U . . .
C78 C 0.19421(19) 0.8073(2) 0.1399(2) 0.0404(13) Uani 1 1 d . . . . .
H78 H 0.192285 0.848027 0.151023 0.049 Uiso 1 1 calc R U . . .
C79 C 0.21131(17) 0.7585(3) 0.1829(2) 0.0370(12) Uani 1 1 d . . . . .
H79 H 0.227308 0.767873 0.222882 0.044 Uiso 1 1 calc R U . . .
C80 C 0.20346(18) 0.6956(2) 0.1636(2) 0.0340(12) Uani 1 1 d . . . . .
H80 H 0.211013 0.663593 0.190829 0.041 Uiso 1 1 calc R U . . .
Y3 Y 0.61777(2) 0.74048(2) 0.50288(2) 0.02562(10) Uani 1 1 d . . . . .
Y4 Y 0.76440(2) 0.74550(2) 0.62590(2) 0.02447(10) Uani 1 1 d . . . . .
N5 N 0.56553(14) 0.73909(16) 0.40170(15) 0.0248(8) Uani 1 1 d . . . . .
N6 N 0.53076(14) 0.73485(15) 0.49022(15) 0.0224(8) Uani 1 1 d . . . . .
N7 N 0.83647(14) 0.68095(15) 0.68108(15) 0.0217(8) Uani 1 1 d . . . . .
N8 N 0.83099(14) 0.81354(16) 0.68418(15) 0.0224(8) Uani 1 1 d . . . . .
C81 C 0.4945(2) 0.7350(2) 0.3024(2) 0.0395(12) Uani 1 1 d . . . . .
H81A H 0.522192 0.746859 0.292345 0.059 Uiso 1 1 calc R U . . .
H81B H 0.465492 0.763500 0.284701 0.059 Uiso 1 1 calc R U . . .
H81C H 0.482710 0.693765 0.288207 0.059 Uiso 1 1 calc R U . . .
C82 C 0.51495(18) 0.7364(2) 0.36702(19) 0.0289(10) Uani 1 1 d . . . . .
C83 C 0.47769(18) 0.7338(2) 0.3876(2) 0.0318(11) Uani 1 1 d . . . . .
H83 H 0.442721 0.731915 0.358794 0.038 Uiso 1 1 calc R U . . .
C84 C 0.48457(17) 0.73352(19) 0.44460(19) 0.0253(9) Uani 1 1 d . . . . .
C85 C 0.43539(19) 0.7317(2) 0.4516(2) 0.0397(12) Uani 1 1 d . . . . .
H85A H 0.443298 0.717136 0.490287 0.060 Uiso 1 1 calc R U . . .
H85B H 0.410438 0.704187 0.422797 0.060 Uiso 1 1 calc R U . . .
H85C H 0.420536 0.772731 0.446151 0.060 Uiso 1 1 calc R U . . .
C86 C 0.60289(18) 0.7414(2) 0.37927(18) 0.0269(10) Uani 1 1 d . . . . .
C87 C 0.6208(2) 0.6872(2) 0.3649(2) 0.0385(13) Uani 1 1 d . . . . .
C88 C 0.6642(3) 0.6910(3) 0.3549(3) 0.0522(16) Uani 1 1 d . . . . .
H88 H 0.677757 0.654927 0.346643 0.063 Uiso 1 1 calc R U . . .
C89 C 0.6874(3) 0.7453(3) 0.3566(3) 0.0578(17) Uani 1 1 d . . . . .
H89 H 0.717287 0.746544 0.350160 0.069 Uiso 1 1 calc R U . . .
C90 C 0.6684(2) 0.7985(3) 0.3677(2) 0.0451(14) Uani 1 1 d . . . . .
H90 H 0.684455 0.836089 0.367101 0.054 Uiso 1 1 calc R U . . .
C91 C 0.62612(19) 0.7981(2) 0.3796(2) 0.0311(11) Uani 1 1 d . . . . .
C92 C 0.5944(2) 0.6268(2) 0.3621(2) 0.0440(14) Uani 1 1 d . . . . .
H92 H 0.557698 0.635648 0.353446 0.053 Uiso 1 1 calc R U . . .
C93 C 0.5933(3) 0.5841(3) 0.3155(3) 0.070(2) Uani 1 1 d . . . . .
H93A H 0.629373 0.572459 0.325002 0.083 Uiso 1 1 calc R U . . .
H93B H 0.574578 0.546614 0.316106 0.083 Uiso 1 1 calc R U . . .
C94 C 0.5690(3) 0.6091(4) 0.2573(3) 0.085(2) Uani 1 1 d . . . . .
H94A H 0.571724 0.579518 0.230511 0.128 Uiso 1 1 calc R U . . .
H94B H 0.586674 0.646844 0.256245 0.128 Uiso 1 1 calc R U . . .
H94C H 0.532439 0.617635 0.246036 0.128 Uiso 1 1 calc R U . . .
C95 C 0.6201(3) 0.5931(3) 0.4213(3) 0.076(2) Uani 1 1 d . . . . .
H95A H 0.653280 0.575062 0.426320 0.091 Uiso 1 1 calc R U . . .
H95B H 0.628118 0.623271 0.452489 0.091 Uiso 1 1 calc R U . . .
C96 C 0.5888(4) 0.5465(4) 0.4272(4) 0.118(4) Uani 1 1 d . . . . .
H96A H 0.582846 0.514767 0.398337 0.178 Uiso 1 1 calc R U . . .
H96B H 0.555548 0.563673 0.421456 0.178 Uiso 1 1 calc R U . . .
H96C H 0.606535 0.528747 0.465854 0.178 Uiso 1 1 calc R U . . .
C97 C 0.6050(2) 0.8569(2) 0.3913(2) 0.0353(12) Uani 1 1 d . . . . .
H97 H 0.592391 0.846521 0.420350 0.042 Uiso 1 1 calc R U . . .
C98 C 0.5580(2) 0.8805(3) 0.3388(3) 0.0575(17) Uani 1 1 d . . . . .
H98A H 0.529134 0.851282 0.328956 0.069 Uiso 1 1 calc R U . . .
H98B H 0.547120 0.919619 0.348993 0.069 Uiso 1 1 calc R U . . .
C99 C 0.5664(3) 0.8904(4) 0.2859(3) 0.085(2) Uani 1 1 d . . . . .
H99A H 0.535156 0.908249 0.255069 0.128 Uiso 1 1 calc R U . . .
H99B H 0.573794 0.851274 0.272963 0.128 Uiso 1 1 calc R U . . .
H99C H 0.595787 0.918038 0.295390 0.128 Uiso 1 1 calc R U . . .
C100 C 0.6465(2) 0.9054(2) 0.4194(3) 0.0488(15) Uani 1 1 d . . . . .
H10A H 0.678249 0.885740 0.448731 0.059 Uiso 1 1 calc R U . . .
H10B H 0.655115 0.923073 0.389649 0.059 Uiso 1 1 calc R U . . .
C101 C 0.6310(3) 0.9565(3) 0.4477(3) 0.075(2) Uani 1 1 d . . . . .
H10C H 0.599868 0.976601 0.418959 0.112 Uiso 1 1 calc R U . . .
H10D H 0.659350 0.986096 0.464182 0.112 Uiso 1 1 calc R U . . .
H10E H 0.623913 0.939724 0.478420 0.112 Uiso 1 1 calc R U . . .
C102 C 0.53341(16) 0.7388(2) 0.54696(18) 0.0249(9) Uani 1 1 d . . . . .
C103 C 0.54768(17) 0.6872(2) 0.5824(2) 0.0267(10) Uani 1 1 d . . . . .
C104 C 0.55431(19) 0.6932(2) 0.6387(2) 0.0335(11) Uani 1 1 d . . . . .
H104 H 0.563825 0.658636 0.663360 0.040 Uiso 1 1 calc R U . . .
C105 C 0.5472(2) 0.7487(3) 0.6592(2) 0.0404(12) Uani 1 1 d . . . . .
H105 H 0.552148 0.752093 0.697784 0.049 Uiso 1 1 calc R U . . .
C106 C 0.5331(2) 0.7989(2) 0.6240(2) 0.0372(12) Uani 1 1 d . . . . .
H106 H 0.528401 0.836777 0.638711 0.045 Uiso 1 1 calc R U . . .
C107 C 0.52540(17) 0.7954(2) 0.5672(2) 0.0286(10) Uani 1 1 d . . . . .
C108 C 0.55513(18) 0.6257(2) 0.5598(2) 0.0290(10) Uani 1 1 d . . . . .
H108 H 0.571928 0.634425 0.534297 0.035 Uiso 1 1 calc R U . . .
C109 C 0.5034(2) 0.5945(2) 0.5218(2) 0.0401(13) Uani 1 1 d . . . . .
H10F H 0.484552 0.619344 0.486688 0.048 Uiso 1 1 calc R U . . .
H10G H 0.510660 0.554388 0.509515 0.048 Uiso 1 1 calc R U . . .
C110 C 0.4691(2) 0.5852(3) 0.5508(3) 0.0632(18) Uani 1 1 d . . . . .
H11A H 0.436876 0.565164 0.523962 0.095 Uiso 1 1 calc R U . . .
H11B H 0.460950 0.624683 0.562259 0.095 Uiso 1 1 calc R U . . .
H11C H 0.486987 0.559561 0.584974 0.095 Uiso 1 1 calc R U . . .
C111 C 0.59237(19) 0.5836(2) 0.6076(2) 0.0347(11) Uani 1 1 d . . . . .
H11D H 0.621933 0.607992 0.635200 0.042 Uiso 1 1 calc R U . . .
H11E H 0.574096 0.566588 0.628764 0.042 Uiso 1 1 calc R U . . .
C112 C 0.6132(2) 0.5314(2) 0.5858(3) 0.0485(15) Uani 1 1 d . . . . .
H11F H 0.628827 0.547633 0.562038 0.073 Uiso 1 1 calc R U . . .
H11G H 0.584711 0.503882 0.562541 0.073 Uiso 1 1 calc R U . . .
H11H H 0.639409 0.509143 0.618558 0.073 Uiso 1 1 calc R U . . .
C113 C 0.50884(19) 0.8514(2) 0.5279(2) 0.0329(11) Uani 1 1 d . . . . .
H113 H 0.492473 0.835552 0.487459 0.039 Uiso 1 1 calc R U . . .
C114 C 0.4668(2) 0.8882(3) 0.5348(3) 0.0463(14) Uani 1 1 d . . . . .
H11I H 0.441659 0.859827 0.538126 0.056 Uiso 1 1 calc R U . . .
H11J H 0.483064 0.912142 0.570890 0.056 Uiso 1 1 calc R U . . .
C115 C 0.4381(2) 0.9311(3) 0.4848(3) 0.0616(18) Uani 1 1 d . . . . .
H11K H 0.423699 0.908038 0.448693 0.092 Uiso 1 1 calc R U . . .
H11L H 0.462105 0.962055 0.483806 0.092 Uiso 1 1 calc R U . . .
H11M H 0.409895 0.950951 0.489663 0.092 Uiso 1 1 calc R U . . .
C116 C 0.5551(2) 0.8900(2) 0.5340(3) 0.0437(14) Uani 1 1 d . . . . .
H11N H 0.579304 0.863419 0.526794 0.052 Uiso 1 1 calc R U . . .
H11O H 0.542389 0.921370 0.503368 0.052 Uiso 1 1 calc R U . . .
C117 C 0.5852(2) 0.9215(3) 0.5911(3) 0.0626(19) Uani 1 1 d . . . . .
H11P H 0.615004 0.942610 0.590970 0.094 Uiso 1 1 calc R U . . .
H11Q H 0.597289 0.891217 0.622094 0.094 Uiso 1 1 calc R U . . .
H11R H 0.562693 0.951015 0.597204 0.094 Uiso 1 1 calc R U . . .
C118 C 0.92308(18) 0.6399(2) 0.7465(2) 0.0370(12) Uani 1 1 d . . . . .
H11S H 0.904476 0.603204 0.748045 0.055 Uiso 1 1 calc R U . . .
H11T H 0.948603 0.651026 0.785549 0.055 Uiso 1 1 calc R U . . .
H11U H 0.940859 0.632093 0.722697 0.055 Uiso 1 1 calc R U . . .
C119 C 0.88481(17) 0.6918(2) 0.72045(19) 0.0237(9) Uani 1 1 d . . . . .
C120 C 0.90422(17) 0.7501(2) 0.74082(19) 0.0278(10) Uani 1 1 d . . . . .
H120 H 0.939387 0.751619 0.769154 0.033 Uiso 1 1 calc R U . . .
C121 C 0.87900(17) 0.8065(2) 0.72522(19) 0.0255(10) Uani 1 1 d . . . . .
C122 C 0.9102(2) 0.8610(2) 0.7590(2) 0.0382(12) Uani 1 1 d . . . . .
H12A H 0.902575 0.896137 0.733165 0.057 Uiso 1 1 calc R U . . .
H12B H 0.947292 0.851515 0.775471 0.057 Uiso 1 1 calc R U . . .
H12C H 0.900964 0.870560 0.790021 0.057 Uiso 1 1 calc R U . . .
C123 C 0.82031(17) 0.61842(19) 0.66681(19) 0.0242(10) Uani 1 1 d . . . . .
C124 C 0.83217(18) 0.5862(2) 0.6272(2) 0.0294(10) Uani 1 1 d . . . . .
C125 C 0.8135(2) 0.5269(2) 0.6131(2) 0.0400(13) Uani 1 1 d . . . . .
H125 H 0.820666 0.504444 0.586217 0.048 Uiso 1 1 calc R U . . .
C126 C 0.7848(2) 0.5003(2) 0.6373(2) 0.0407(13) Uani 1 1 d . . . . .
H126 H 0.772673 0.459721 0.627409 0.049 Uiso 1 1 calc R U . . .
C127 C 0.7735(2) 0.5322(2) 0.6760(2) 0.0358(12) Uani 1 1 d . . . . .
H127 H 0.753810 0.513259 0.692581 0.043 Uiso 1 1 calc R U . . .
C128 C 0.79041(17) 0.5918(2) 0.69100(19) 0.0260(10) Uani 1 1 d . . . . .
C129 C 0.8643(2) 0.6145(2) 0.6005(2) 0.0344(11) Uani 1 1 d . . . . .
H129 H 0.886467 0.646221 0.628326 0.041 Uiso 1 1 calc R U . . .
C130 C 0.8308(2) 0.6480(3) 0.5442(2) 0.0477(14) Uani 1 1 d . . . . .
H13C H 0.810707 0.679950 0.552175 0.057 Uiso 1 1 calc R U . . .
H13D H 0.854021 0.668664 0.530916 0.057 Uiso 1 1 calc R U . . .
C131 C 0.7936(3) 0.6081(3) 0.4960(3) 0.0621(18) Uani 1 1 d . . . . .
H13E H 0.771950 0.633443 0.462869 0.093 Uiso 1 1 calc R U . . .
H13F H 0.771502 0.585788 0.509241 0.093 Uiso 1 1 calc R U . . .
H13G H 0.813197 0.579047 0.484794 0.093 Uiso 1 1 calc R U . . .
C132 C 0.9017(2) 0.5679(3) 0.5953(3) 0.0478(14) Uani 1 1 d . . . . .
H13H H 0.920997 0.547444 0.633005 0.057 Uiso 1 1 calc R U . . .
H13I H 0.881134 0.536420 0.566941 0.057 Uiso 1 1 calc R U . . .
C133 C 0.9400(3) 0.5950(3) 0.5772(3) 0.0649(19) Uani 1 1 d . . . . .
H13J H 0.921378 0.611571 0.538138 0.097 Uiso 1 1 calc R U . . .
H13K H 0.964175 0.563476 0.577800 0.097 Uiso 1 1 calc R U . . .
H13L H 0.959232 0.627783 0.603869 0.097 Uiso 1 1 calc R U . . .
C134 C 0.77731(18) 0.6267(2) 0.73352(19) 0.0270(10) Uani 1 1 d . . . . .
H134 H 0.772096 0.670199 0.720731 0.032 Uiso 1 1 calc R U . . .
C135 C 0.7265(2) 0.6051(3) 0.7319(2) 0.0410(13) Uani 1 1 d . . . . .
H13M H 0.700621 0.600665 0.691063 0.049 Uiso 1 1 calc R U . . .
H13N H 0.732164 0.564328 0.749837 0.049 Uiso 1 1 calc R U . . .
C136 C 0.7042(2) 0.6460(3) 0.7615(3) 0.0553(16) Uani 1 1 d . . . . .
H13O H 0.699154 0.686934 0.744833 0.083 Uiso 1 1 calc R U . . .
H13P H 0.728094 0.648049 0.802727 0.083 Uiso 1 1 calc R U . . .
H13Q H 0.670790 0.629697 0.756355 0.083 Uiso 1 1 calc R U . . .
C137 C 0.8223(2) 0.6258(3) 0.7950(2) 0.0420(13) Uani 1 1 d . . . . .
H13R H 0.814760 0.594738 0.817887 0.050 Uiso 1 1 calc R U . . .
H13S H 0.854362 0.613194 0.792991 0.050 Uiso 1 1 calc R U . . .
C138 C 0.8319(3) 0.6862(3) 0.8261(3) 0.075(2) Uani 1 1 d . . . . .
H13T H 0.842869 0.716284 0.805924 0.112 Uiso 1 1 calc R U . . .
H13U H 0.859128 0.681373 0.865642 0.112 Uiso 1 1 calc R U . . .
H13V H 0.799905 0.700025 0.826738 0.112 Uiso 1 1 calc R U . . .
C139 C 0.80809(18) 0.8731(2) 0.6721(2) 0.0288(10) Uani 1 1 d . . . . .
C140 C 0.78619(19) 0.8970(2) 0.7066(2) 0.0332(11) Uani 1 1 d . . . . .
C141 C 0.7608(2) 0.9526(3) 0.6904(3) 0.0506(15) Uani 1 1 d . . . . .
H141 H 0.746498 0.970280 0.713506 0.061 Uiso 1 1 calc R U . . .
C142 C 0.7559(3) 0.9827(3) 0.6420(3) 0.0624(18) Uani 1 1 d . . . . .
H142 H 0.737641 1.020211 0.631436 0.075 Uiso 1 1 calc R U . . .
C143 C 0.7772(2) 0.9589(3) 0.6085(3) 0.0510(15) Uani 1 1 d . . . . .
H143 H 0.773594 0.980281 0.575180 0.061 Uiso 1 1 calc R U . . .
C144 C 0.8040(2) 0.9039(2) 0.6227(2) 0.0347(11) Uani 1 1 d . . . . .
C145 C 0.7915(2) 0.8644(2) 0.7604(2) 0.0328(11) Uani 1 1 d . . . . .
H145 H 0.819731 0.833729 0.769947 0.039 Uiso 1 1 calc R U . . .
C146 C 0.7423(2) 0.8281(2) 0.7494(2) 0.0416(13) Uani 1 1 d . . . . .
H14D H 0.734931 0.799796 0.717044 0.050 Uiso 1 1 calc R U . . .
H14E H 0.749784 0.803136 0.783997 0.050 Uiso 1 1 calc R U . . .
C147 C 0.6938(2) 0.8650(3) 0.7357(3) 0.0632(18) Uani 1 1 d . . . . .
H14F H 0.685876 0.890328 0.701673 0.095 Uiso 1 1 calc R U . . .
H14G H 0.699475 0.891168 0.768560 0.095 Uiso 1 1 calc R U . . .
H14H H 0.664757 0.837438 0.727945 0.095 Uiso 1 1 calc R U . . .
C148 C 0.8089(2) 0.9063(2) 0.8127(2) 0.0429(13) Uani 1 1 d . . . . .
H14I H 0.839545 0.929784 0.816402 0.052 Uiso 1 1 calc R U . . .
H14J H 0.780853 0.935683 0.806264 0.052 Uiso 1 1 calc R U . . .
C149 C 0.8228(3) 0.8724(3) 0.8689(2) 0.0619(18) Uani 1 1 d . . . . .
H14K H 0.791475 0.853847 0.867828 0.093 Uiso 1 1 calc R U . . .
H14L H 0.837598 0.900985 0.901265 0.093 Uiso 1 1 calc R U . . .
H14M H 0.848185 0.840497 0.873860 0.093 Uiso 1 1 calc R U . . .
C150 C 0.8294(2) 0.8791(3) 0.5870(2) 0.0404(13) Uani 1 1 d . . . . .
H150 H 0.828130 0.833756 0.589465 0.048 Uiso 1 1 calc R U . . .
C151 C 0.8007(2) 0.8949(3) 0.5230(2) 0.0569(17) Uani 1 1 d . . . . .
H15C H 0.762977 0.890041 0.510105 0.068 Uiso 1 1 calc R U . . .
H15D H 0.807123 0.938232 0.517931 0.068 Uiso 1 1 calc R U . . .
C152 C 0.8162(3) 0.8562(4) 0.4847(3) 0.085(3) Uani 1 1 d . . . . .
H15E H 0.793774 0.865883 0.444197 0.128 Uiso 1 1 calc R U . . .
H15F H 0.812628 0.813012 0.491633 0.128 Uiso 1 1 calc R U . . .
H15G H 0.852377 0.864815 0.493629 0.128 Uiso 1 1 calc R U . . .
C153 C 0.8868(2) 0.8961(3) 0.6126(3) 0.0580(17) Uani 1 1 d . . . . .
H15H H 0.905276 0.875835 0.650551 0.070 Uiso 1 1 calc R U . . .
H15I H 0.901139 0.879629 0.587249 0.070 Uiso 1 1 calc R U . . .
C154 C 0.8983(3) 0.9632(4) 0.6206(4) 0.092(3) Uani 1 1 d . . . . .
H15J H 0.878859 0.984223 0.583792 0.138 Uiso 1 1 calc R U . . .
H15K H 0.935544 0.969827 0.633947 0.138 Uiso 1 1 calc R U . . .
H15L H 0.888117 0.979242 0.649179 0.138 Uiso 1 1 calc R U . . .
C155 C 0.6859(2) 0.6805(2) 0.5743(3) 0.0521(18) Uani 1 1 d . . . . .
H155 H 0.679330 0.638754 0.578034 0.063 Uiso 1 1 calc R U . . .
C156 C 0.7050(2) 0.6982(3) 0.5346(3) 0.0548(18) Uani 1 1 d . . . . .
H156 H 0.714007 0.668178 0.514287 0.066 Uiso 1 1 calc R U . . .
C157 C 0.7108(2) 0.7621(3) 0.5253(2) 0.0572(19) Uani 1 1 d . . . . .
H157 H 0.726984 0.774702 0.502301 0.069 Uiso 1 1 calc R U . . .
C158 C 0.6911(2) 0.8063(2) 0.5519(3) 0.0505(17) Uani 1 1 d . . . . .
H158 H 0.688107 0.847751 0.540540 0.061 Uiso 1 1 calc R U . . .
C159 C 0.6765(2) 0.7884(3) 0.5945(2) 0.0452(15) Uani 1 1 d . . . . .
H159 H 0.666646 0.818412 0.614052 0.054 Uiso 1 1 calc R U . . .
C160 C 0.67636(19) 0.7255(3) 0.6088(2) 0.0500(17) Uani 1 1 d . . . . .
H160 H 0.670124 0.713661 0.640285 0.060 Uiso 1 1 calc R U . . .
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'
Y Y -2.7962 3.5667 '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
N1 Y1 Y2 137.40(10) . . ?
N1 Y1 C22 103.58(13) . . ?
N1 Y1 C75 120.75(16) . . ?
N1 Y1 C76 103.57(15) . . ?
N1 Y1 C77 107.37(15) . . ?
N1 Y1 C78 131.77(17) . . ?
N1 Y1 C79 166.03(16) . . ?
N1 Y1 C80 153.47(16) . . ?
N2 Y1 Y2 146.27(9) . . ?
N2 Y1 N1 76.33(13) . . ?
N2 Y1 C22 27.26(12) . . ?
N2 Y1 C75 136.38(16) . . ?
N2 Y1 C76 169.03(16) . . ?
N2 Y1 C77 157.36(15) . . ?
N2 Y1 C78 127.41(16) . . ?
N2 Y1 C79 112.44(14) . . ?
N2 Y1 C80 115.18(14) . . ?
C22 Y1 Y2 119.00(9) . . ?
C75 Y1 Y2 36.74(11) . . ?
C75 Y1 C22 118.49(16) . . ?
C75 Y1 C76 34.44(17) . . ?
C75 Y1 C77 61.73(17) . . ?
C75 Y1 C78 73.71(17) . . ?
C75 Y1 C79 61.04(16) . . ?
C75 Y1 C80 34.40(17) . . ?
C76 Y1 Y2 34.97(11) . . ?
C76 Y1 C22 150.40(15) . . ?
C76 Y1 C79 69.99(16) . . ?
C77 Y1 Y2 35.87(11) . . ?
C77 Y1 C22 141.86(15) . . ?
C77 Y1 C76 33.41(17) . . ?
C77 Y1 C79 60.25(16) . . ?
C78 Y1 Y2 36.97(12) . . ?
C78 Y1 C22 107.45(17) . . ?
C78 Y1 C76 60.89(18) . . ?
C78 Y1 C77 34.42(18) . . ?
C78 Y1 C79 34.27(17) . . ?
C78 Y1 C80 61.92(17) . . ?
C79 Y1 Y2 35.02(11) . . ?
C79 Y1 C22 85.78(14) . . ?
C80 Y1 Y2 35.82(11) . . ?
C80 Y1 C22 89.99(15) . . ?
C80 Y1 C76 60.41(16) . . ?
C80 Y1 C77 71.69(15) . . ?
C80 Y1 C79 33.76(17) . . ?
N3 Y2 Y1 141.98(9) . . ?
N3 Y2 C75 107.83(14) . . ?
N3 Y2 C76 122.85(15) . . ?
N3 Y2 C77 153.54(15) . . ?
N3 Y2 C78 170.51(16) . . ?
N3 Y2 C79 136.28(15) . . ?
N3 Y2 C80 112.42(14) . . ?
N4 Y2 Y1 142.79(9) . . ?
N4 Y2 N3 75.20(12) . . ?
N4 Y2 C75 169.21(15) . . ?
N4 Y2 C76 135.21(16) . . ?
N4 Y2 C77 112.23(15) . . ?
N4 Y2 C78 108.64(15) . . ?
N4 Y2 C79 123.97(15) . . ?
N4 Y2 C80 155.34(15) . . ?
C75 Y2 Y1 34.91(11) . . ?
C75 Y2 C78 70.07(16) . . ?
C76 Y2 Y1 36.73(12) . . ?
C76 Y2 C75 34.41(17) . . ?
C76 Y2 C77 34.24(17) . . ?
C76 Y2 C78 60.84(17) . . ?
C76 Y2 C80 61.89(17) . . ?
C77 Y2 Y1 36.10(12) . . ?
C77 Y2 C75 60.43(17) . . ?
C77 Y2 C78 33.75(17) . . ?
C77 Y2 C80 71.97(16) . . ?
C78 Y2 Y1 35.16(12) . . ?
C79 Y2 Y1 37.10(11) . . ?
C79 Y2 C75 61.24(17) . . ?
C79 Y2 C76 73.82(17) . . ?
C79 Y2 C77 62.12(17) . . ?
C79 Y2 C78 34.38(17) . . ?
C79 Y2 C80 34.67(17) . . ?
C80 Y2 Y1 35.87(11) . . ?
C80 Y2 C75 33.65(17) . . ?
C80 Y2 C78 60.47(17) . . ?
C2 N1 Y1 131.8(3) . . ?
C2 N1 C6 118.6(4) . . ?
C6 N1 Y1 109.5(3) . . ?
C4 N2 Y1 135.1(3) . . ?
C4 N2 C22 120.8(4) . . ?
C22 N2 Y1 104.1(3) . . ?
C39 N3 Y2 133.4(3) . . ?
C39 N3 C43 118.9(4) . . ?
C43 N3 Y2 107.7(3) . . ?
C41 N4 Y2 134.5(3) . . ?
C41 N4 C59 118.9(4) . . ?
C59 N4 Y2 106.2(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.4 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.7(5) . . ?
N1 C2 C3 124.9(4) . . ?
C3 C2 C1 114.3(4) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 C2 129.8(4) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 122.0(4) . . ?
N2 C4 C5 121.1(4) . . ?
C3 C4 C5 116.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.2(5) . . ?
C7 C6 C11 121.0(5) . . ?
C11 C6 N1 119.6(5) . . ?
C6 C7 C8 117.9(6) . . ?
C6 C7 C12 121.6(6) . . ?
C8 C7 C12 120.5(7) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(7) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C17 122.1(5) . . ?
C10 C11 C6 117.3(6) . . ?
C10 C11 C17 120.5(6) . . ?
C7 C12 H12 111.3 . . ?
C7 C12 C13 104.1(7) . . ?
C7 C12 C15 109.5(7) . . ?
C13 C12 H12 111.3 . . ?
C15 C12 H12 111.3 . . ?
C15 C12 C13 109.0(7) . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 112.6(9) . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 107.9 . . ?
C12 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C16 C15 C12 117.6(8) . . ?
C16 C15 H15A 107.9 . . ?
C16 C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17 107.0 . . ?
C18 C17 C11 110.0(6) . . ?
C18 C17 H17 107.0 . . ?
C18 C17 C20 112.1(5) . . ?
C20 C17 C11 113.4(5) . . ?
C20 C17 H17 107.0 . . ?
C17 C18 H18A 108.0 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
C19 C18 C17 117.2(6) . . ?
C19 C18 H18A 108.0 . . ?
C19 C18 H18B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 108.9 . . ?
C17 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 C17 113.2(6) . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 Y1 48.6(2) . . ?
C23 C22 Y1 103.1(3) . . ?
C23 C22 N2 118.8(5) . . ?
C23 C22 C27 121.7(5) . . ?
C27 C22 Y1 110.0(3) . . ?
C27 C22 N2 119.2(5) . . ?
C22 C23 C24 116.6(6) . . ?
C22 C23 C28 121.1(5) . . ?
C24 C23 C28 122.2(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(6) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(6) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(6) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 C33 121.4(5) . . ?
C26 C27 C22 117.8(6) . . ?
C26 C27 C33 120.8(6) . . ?
C23 C28 H28 112.6 . . ?
C23 C28 C29 106.6(6) . . ?
C23 C28 C31 105.1(7) . . ?
C29 C28 H28 112.6 . . ?
C31 C28 H28 112.6 . . ?
C31 C28 C29 106.7(5) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.5(10) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 108.9 . . ?
C28 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C28 113.5(9) . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33 105.8 . . ?
C34 C33 C27 114.9(5) . . ?
C34 C33 H33 105.8 . . ?
C36 C33 C27 112.8(6) . . ?
C36 C33 H33 105.8 . . ?
C36 C33 C34 110.8(5) . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.8(6) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 108.0 . . ?
C33 C36 H36B 108.0 . . ?
H36A C36 H36B 107.3 . . ?
C37 C36 C33 117.1(6) . . ?
C37 C36 H36A 108.0 . . ?
C37 C36 H36B 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
N3 C39 C38 120.3(4) . . ?
N3 C39 C40 124.0(4) . . ?
C40 C39 C38 115.7(4) . . ?
C39 C40 H40 115.2 . . ?
C39 C40 C41 129.6(4) . . ?
C41 C40 H40 115.2 . . ?
N4 C41 C40 123.2(4) . . ?
N4 C41 C42 120.4(4) . . ?
C40 C41 C42 116.5(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N3 119.0(4) . . ?
C44 C43 C48 121.4(4) . . ?
C48 C43 N3 119.5(4) . . ?
C43 C44 C49 120.4(4) . . ?
C45 C44 C43 117.4(5) . . ?
C45 C44 C49 122.2(5) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.6(5) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 121.9(5) . . ?
C48 C47 H47 119.0 . . ?
C43 C48 C54 121.8(5) . . ?
C47 C48 C43 117.4(5) . . ?
C47 C48 C54 120.8(5) . . ?
C44 C49 H49 106.7 . . ?
C44 C49 C50 111.7(5) . . ?
C44 C49 C52 113.3(4) . . ?
C50 C49 H49 106.7 . . ?
C50 C49 C52 111.2(4) . . ?
C52 C49 H49 106.7 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 C49 114.2(5) . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 108.6 . . ?
C49 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C49 114.5(5) . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54 106.2 . . ?
C48 C54 C55 111.7(5) . . ?
C48 C54 C57 115.2(6) . . ?
C55 C54 H54 106.2 . . ?
C55 C54 C57 110.7(5) . . ?
C57 C54 H54 106.2 . . ?
C54 C55 H55A 108.4 . . ?
C54 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 C54 115.5(6) . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 108.5 . . ?
C54 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C58 C57 C54 115.1(5) . . ?
C58 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 N4 119.5(4) . . ?
C60 C59 C64 121.1(4) . . ?
C64 C59 N4 119.2(4) . . ?
C59 C60 C65 121.1(4) . . ?
C61 C60 C59 118.1(4) . . ?
C61 C60 C65 120.8(4) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(5) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(5) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.5 . . ?
C62 C63 C64 121.1(5) . . ?
C64 C63 H63 119.5 . . ?
C59 C64 C70 120.7(4) . . ?
C63 C64 C59 118.1(4) . . ?
C63 C64 C70 121.2(4) . . ?
C60 C65 H65 106.3 . . ?
C60 C65 C68 111.5(4) . . ?
C66 C65 C60 113.7(4) . . ?
C66 C65 H65 106.3 . . ?
C66 C65 C68 112.1(4) . . ?
C68 C65 H65 106.3 . . ?
C65 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
C65 C66 C67 114.1(5) . . ?
H66A C66 H66B 107.6 . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 108.5 . . ?
C65 C68 H68B 108.5 . . ?
H68A C68 H68B 107.5 . . ?
C69 C68 C65 115.0(5) . . ?
C69 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64 C70 H70 106.3 . . ?
C71 C70 C64 112.3(4) . . ?
C71 C70 H70 106.3 . . ?
C71 C70 C73 112.4(4) . . ?
C73 C70 C64 112.6(4) . . ?
C73 C70 H70 106.3 . . ?
C70 C71 H71A 108.3 . . ?
C70 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 C70 115.7(4) . . ?
C72 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.0 . . ?
C70 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C70 113.0(5) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Y1 C75 Y2 108.35(19) . . ?
Y1 C75 H75 118.9 . . ?
Y2 C75 H75 132.8 . . ?
C76 C75 Y1 76.8(3) . . ?
C76 C75 Y2 68.8(3) . . ?
C76 C75 H75 120.3 . . ?
C80 C75 Y1 75.0(3) . . ?
C80 C75 Y2 71.1(3) . . ?
C80 C75 H75 120.3 . . ?
C80 C75 C76 119.4(4) . . ?
Y1 C76 H76 132.4 . . ?
Y2 C76 Y1 108.30(19) . . ?
Y2 C76 H76 119.3 . . ?
C75 C76 Y1 68.8(3) . . ?
C75 C76 Y2 76.8(3) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 Y1 71.7(3) . . ?
C77 C76 Y2 74.8(3) . . ?
C77 C76 C75 119.8(4) . . ?
C77 C76 H76 120.1 . . ?
Y1 C77 H77 126.6 . . ?
Y2 C77 Y1 108.02(18) . . ?
Y2 C77 H77 125.4 . . ?
C76 C77 Y1 74.9(3) . . ?
C76 C77 Y2 71.0(3) . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.3(4) . . ?
C78 C77 Y1 70.6(3) . . ?
C78 C77 Y2 75.5(3) . . ?
C78 C77 H77 119.9 . . ?
Y1 C78 Y2 107.87(19) . . ?
Y1 C78 H78 118.5 . . ?
Y2 C78 H78 133.7 . . ?
C77 C78 Y1 75.0(3) . . ?
C77 C78 Y2 70.8(3) . . ?
C77 C78 H78 120.3 . . ?
C77 C78 C79 119.4(4) . . ?
C79 C78 Y1 77.2(3) . . ?
C79 C78 Y2 68.5(3) . . ?
C79 C78 H78 120.3 . . ?
Y1 C79 H79 133.4 . . ?
Y2 C79 Y1 107.88(18) . . ?
Y2 C79 H79 118.7 . . ?
C78 C79 Y1 68.6(3) . . ?
C78 C79 Y2 77.1(3) . . ?
C78 C79 H79 120.5 . . ?
C80 C79 Y1 70.6(3) . . ?
C80 C79 Y2 74.7(3) . . ?
C80 C79 C78 119.0(4) . . ?
C80 C79 H79 120.5 . . ?
Y1 C80 H80 125.6 . . ?
Y2 C80 Y1 108.31(18) . . ?
Y2 C80 H80 126.1 . . ?
C75 C80 Y1 70.6(3) . . ?
C75 C80 Y2 75.3(3) . . ?
C75 C80 C79 120.3(4) . . ?
C75 C80 H80 119.8 . . ?
C79 C80 Y1 75.6(3) . . ?
C79 C80 Y2 70.6(3) . . ?
C79 C80 H80 119.8 . . ?
N5 Y3 Y4 143.53(9) . . ?
N5 Y3 N6 74.95(12) . . ?
N5 Y3 C86 27.41(12) . . ?
N5 Y3 C155 137.89(19) . . ?
N5 Y3 C156 114.39(17) . . ?
N5 Y3 C157 109.82(15) . . ?
N5 Y3 C158 124.47(17) . . ?
N5 Y3 C159 154.01(18) . . ?
N5 Y3 C160 171.38(19) . . ?
N6 Y3 Y4 141.51(8) . . ?
N6 Y3 C86 102.35(12) . . ?
N6 Y3 C155 121.61(17) . . ?
N6 Y3 C156 152.3(2) . . ?
N6 Y3 C157 170.69(19) . . ?
N6 Y3 C158 136.64(19) . . ?
N6 Y3 C159 112.46(15) . . ?
N6 Y3 C160 107.02(14) . . ?
C86 Y3 Y4 116.12(9) . . ?
C155 Y3 Y4 36.12(12) . . ?
C155 Y3 C86 119.9(2) . . ?
C155 Y3 C156 34.2(2) . . ?
C155 Y3 C157 60.5(2) . . ?
C155 Y3 C158 72.50(17) . . ?
C155 Y3 C159 61.1(2) . . ?
C155 Y3 C160 33.9(2) . . ?
C156 Y3 Y4 35.28(13) . . ?
C156 Y3 C86 89.63(18) . . ?
C156 Y3 C157 33.7(2) . . ?
C156 Y3 C159 71.27(17) . . ?
C156 Y3 C160 60.0(2) . . ?
C157 Y3 Y4 34.50(12) . . ?
C157 Y3 C86 82.72(15) . . ?
C158 Y3 Y4 36.39(12) . . ?
C158 Y3 C86 103.22(19) . . ?
C158 Y3 C156 61.4(2) . . ?
C158 Y3 C157 34.1(2) . . ?
C158 Y3 C159 33.6(2) . . ?
C158 Y3 C160 60.01(19) . . ?
C159 Y3 Y4 35.99(12) . . ?
C159 Y3 C86 136.81(17) . . ?
C159 Y3 C157 59.72(19) . . ?
C159 Y3 C160 33.4(2) . . ?
C160 Y3 Y4 35.02(11) . . ?
C160 Y3 C86 149.31(15) . . ?
C160 Y3 C157 69.52(16) . . ?
N7 Y4 Y3 141.88(8) . . ?
N7 Y4 C155 108.57(15) . . ?
N7 Y4 C156 111.82(16) . . ?
N7 Y4 C157 134.99(19) . . ?
N7 Y4 C158 169.09(19) . . ?
N7 Y4 C159 155.54(18) . . ?
N7 Y4 C160 124.27(18) . . ?
N8 Y4 Y3 142.42(9) . . ?
N8 Y4 N7 75.68(12) . . ?
N8 Y4 C155 169.72(19) . . ?
N8 Y4 C156 154.3(2) . . ?
N8 Y4 C157 122.93(18) . . ?
N8 Y4 C158 108.49(15) . . ?
N8 Y4 C159 112.82(15) . . ?
N8 Y4 C160 135.85(18) . . ?
C155 Y4 Y3 34.50(12) . . ?
C155 Y4 C158 69.11(17) . . ?
C156 Y4 Y3 35.39(13) . . ?
C156 Y4 C155 33.5(2) . . ?
C156 Y4 C158 60.1(2) . . ?
C156 Y4 C159 71.01(17) . . ?
C157 Y4 Y3 36.68(12) . . ?
C157 Y4 C155 61.0(2) . . ?
C157 Y4 C156 34.7(2) . . ?
C157 Y4 C158 34.3(2) . . ?
C157 Y4 C159 61.2(2) . . ?
C157 Y4 C160 73.47(17) . . ?
C158 Y4 Y3 34.62(12) . . ?
C159 Y4 Y3 35.63(12) . . ?
C159 Y4 C155 59.49(19) . . ?
C159 Y4 C158 32.7(2) . . ?
C160 Y4 Y3 36.80(12) . . ?
C160 Y4 C155 34.0(2) . . ?
C160 Y4 C156 61.6(2) . . ?
C160 Y4 C158 60.02(19) . . ?
C160 Y4 C159 34.0(2) . . ?
C82 N5 Y3 135.2(3) . . ?
C82 N5 C86 121.5(4) . . ?
C86 N5 Y3 103.2(3) . . ?
C84 N6 Y3 134.2(3) . . ?
C84 N6 C102 118.9(4) . . ?
C102 N6 Y3 106.6(2) . . ?
C119 N7 Y4 133.3(3) . . ?
C119 N7 C123 118.3(4) . . ?
C123 N7 Y4 108.4(3) . . ?
C121 N8 Y4 134.1(3) . . ?
C121 N8 C139 119.7(4) . . ?
C139 N8 Y4 105.9(3) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
N5 C82 C81 121.1(4) . . ?
N5 C82 C83 122.8(4) . . ?
C83 C82 C81 116.1(4) . . ?
C82 C83 H83 115.3 . . ?
C82 C83 C84 129.3(4) . . ?
C84 C83 H83 115.3 . . ?
N6 C84 C83 123.5(4) . . ?
N6 C84 C85 121.0(4) . . ?
C83 C84 C85 115.6(4) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N5 C86 Y3 49.35(19) . . ?
C87 C86 Y3 112.2(3) . . ?
C87 C86 N5 120.4(4) . . ?
C91 C86 Y3 99.1(3) . . ?
C91 C86 N5 118.0(4) . . ?
C91 C86 C87 121.0(4) . . ?
C86 C87 C92 121.0(5) . . ?
C88 C87 C86 117.8(5) . . ?
C88 C87 C92 121.2(5) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 C87 121.2(5) . . ?
C89 C88 H88 119.4 . . ?
C88 C89 H89 119.5 . . ?
C88 C89 C90 121.0(5) . . ?
C90 C89 H89 119.5 . . ?
C89 C90 H90 119.5 . . ?
C89 C90 C91 121.0(5) . . ?
C91 C90 H90 119.5 . . ?
C86 C91 C97 121.3(4) . . ?
C90 C91 C86 117.8(5) . . ?
C90 C91 C97 120.9(4) . . ?
C87 C92 H92 107.4 . . ?
C87 C92 C93 114.1(5) . . ?
C87 C92 C95 111.2(5) . . ?
C93 C92 H92 107.4 . . ?
C93 C92 C95 108.9(5) . . ?
C95 C92 H92 107.4 . . ?
C92 C93 H93A 108.5 . . ?
C92 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
C94 C93 C92 115.0(6) . . ?
C94 C93 H93A 108.5 . . ?
C94 C93 H93B 108.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 108.8 . . ?
C92 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
C96 C95 C92 113.9(7) . . ?
C96 C95 H95A 108.8 . . ?
C96 C95 H95B 108.8 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C91 C97 H97 105.9 . . ?
C91 C97 C98 112.9(4) . . ?
C91 C97 C100 113.0(4) . . ?
C98 C97 H97 105.9 . . ?
C98 C97 C100 112.6(4) . . ?
C100 C97 H97 105.9 . . ?
C97 C98 H98A 108.6 . . ?
C97 C98 H98B 108.6 . . ?
H98A C98 H98B 107.5 . . ?
C99 C98 C97 114.8(6) . . ?
C99 C98 H98A 108.6 . . ?
C99 C98 H98B 108.6 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 108.7 . . ?
C97 C100 H10B 108.7 . . ?
H10A C100 H10B 107.6 . . ?
C101 C100 C97 114.2(5) . . ?
C101 C100 H10A 108.7 . . ?
C101 C100 H10B 108.7 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C103 C102 N6 119.2(4) . . ?
C103 C102 C107 121.2(4) . . ?
C107 C102 N6 119.4(4) . . ?
C102 C103 C108 120.9(4) . . ?
C104 C103 C102 118.4(4) . . ?
C104 C103 C108 120.7(4) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 C103 120.8(4) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 H105 119.9 . . ?
C106 C105 C104 120.3(5) . . ?
C106 C105 H105 119.9 . . ?
C105 C106 H106 119.3 . . ?
C105 C106 C107 121.3(5) . . ?
C107 C106 H106 119.3 . . ?
C102 C107 C113 120.9(4) . . ?
C106 C107 C102 118.0(4) . . ?
C106 C107 C113 121.1(4) . . ?
C103 C108 H108 106.2 . . ?
C103 C108 C109 112.3(4) . . ?
C103 C108 C111 113.0(4) . . ?
C109 C108 H108 106.2 . . ?
C109 C108 C111 112.2(4) . . ?
C111 C108 H108 106.2 . . ?
C108 C109 H10F 108.7 . . ?
C108 C109 H10G 108.7 . . ?
H10F C109 H10G 107.6 . . ?
C110 C109 C108 114.1(5) . . ?
C110 C109 H10F 108.7 . . ?
C110 C109 H10G 108.7 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C111 H11D 108.8 . . ?
C108 C111 H11E 108.8 . . ?
H11D C111 H11E 107.7 . . ?
C112 C111 C108 113.8(4) . . ?
C112 C111 H11D 108.8 . . ?
C112 C111 H11E 108.8 . . ?
C111 C112 H11F 109.5 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C107 C113 H113 106.3 . . ?
C107 C113 C114 111.8(4) . . ?
C114 C113 H113 106.3 . . ?
C116 C113 C107 112.3(4) . . ?
C116 C113 H113 106.3 . . ?
C116 C113 C114 113.3(4) . . ?
C113 C114 H11I 109.1 . . ?
C113 C114 H11J 109.1 . . ?
H11I C114 H11J 107.8 . . ?
C115 C114 C113 112.6(5) . . ?
C115 C114 H11I 109.1 . . ?
C115 C114 H11J 109.1 . . ?
C114 C115 H11K 109.5 . . ?
C114 C115 H11L 109.5 . . ?
C114 C115 H11M 109.5 . . ?
H11K C115 H11L 109.5 . . ?
H11K C115 H11M 109.5 . . ?
H11L C115 H11M 109.5 . . ?
C113 C116 H11N 108.2 . . ?
C113 C116 H11O 108.2 . . ?
H11N C116 H11O 107.3 . . ?
C117 C116 C113 116.5(5) . . ?
C117 C116 H11N 108.2 . . ?
C117 C116 H11O 108.2 . . ?
C116 C117 H11P 109.5 . . ?
C116 C117 H11Q 109.5 . . ?
C116 C117 H11R 109.5 . . ?
H11P C117 H11Q 109.5 . . ?
H11P C117 H11R 109.5 . . ?
H11Q C117 H11R 109.5 . . ?
H11S C118 H11T 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
C119 C118 H11S 109.5 . . ?
C119 C118 H11T 109.5 . . ?
C119 C118 H11U 109.5 . . ?
N7 C119 C118 120.7(4) . . ?
N7 C119 C120 123.8(4) . . ?
C120 C119 C118 115.4(4) . . ?
C119 C120 H120 115.5 . . ?
C121 C120 C119 129.1(4) . . ?
C121 C120 H120 115.5 . . ?
N8 C121 C120 123.8(4) . . ?
N8 C121 C122 120.5(4) . . ?
C120 C121 C122 115.7(4) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C124 C123 N7 120.5(4) . . ?
C128 C123 N7 118.3(4) . . ?
C128 C123 C124 121.2(4) . . ?
C123 C124 C129 121.7(4) . . ?
C125 C124 C123 117.9(4) . . ?
C125 C124 C129 120.4(4) . . ?
C124 C125 H125 119.4 . . ?
C126 C125 C124 121.1(5) . . ?
C126 C125 H125 119.4 . . ?
C125 C126 H126 119.8 . . ?
C125 C126 C127 120.4(5) . . ?
C127 C126 H126 119.8 . . ?
C126 C127 H127 119.5 . . ?
C126 C127 C128 121.0(5) . . ?
C128 C127 H127 119.5 . . ?
C123 C128 C134 121.2(4) . . ?
C127 C128 C123 118.4(4) . . ?
C127 C128 C134 120.4(4) . . ?
C124 C129 H129 106.3 . . ?
C124 C129 C130 112.3(4) . . ?
C124 C129 C132 111.3(4) . . ?
C130 C129 H129 106.3 . . ?
C130 C129 C132 113.7(4) . . ?
C132 C129 H129 106.3 . . ?
C129 C130 H13C 108.5 . . ?
C129 C130 H13D 108.5 . . ?
H13C C130 H13D 107.5 . . ?
C131 C130 C129 114.9(5) . . ?
C131 C130 H13C 108.5 . . ?
C131 C130 H13D 108.5 . . ?
C130 C131 H13E 109.5 . . ?
C130 C131 H13F 109.5 . . ?
C130 C131 H13G 109.5 . . ?
H13E C131 H13F 109.5 . . ?
H13E C131 H13G 109.5 . . ?
H13F C131 H13G 109.5 . . ?
C129 C132 H13H 108.8 . . ?
C129 C132 H13I 108.8 . . ?
H13H C132 H13I 107.7 . . ?
C133 C132 C129 113.9(5) . . ?
C133 C132 H13H 108.8 . . ?
C133 C132 H13I 108.8 . . ?
C132 C133 H13J 109.5 . . ?
C132 C133 H13K 109.5 . . ?
C132 C133 H13L 109.5 . . ?
H13J C133 H13K 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
C128 C134 H134 106.8 . . ?
C128 C134 C137 112.1(4) . . ?
C135 C134 C128 111.8(4) . . ?
C135 C134 H134 106.8 . . ?
C135 C134 C137 112.2(4) . . ?
C137 C134 H134 106.8 . . ?
C134 C135 H13M 108.4 . . ?
C134 C135 H13N 108.4 . . ?
H13M C135 H13N 107.5 . . ?
C136 C135 C134 115.4(5) . . ?
C136 C135 H13M 108.4 . . ?
C136 C135 H13N 108.4 . . ?
C135 C136 H13O 109.5 . . ?
C135 C136 H13P 109.5 . . ?
C135 C136 H13Q 109.5 . . ?
H13O C136 H13P 109.5 . . ?
H13O C136 H13Q 109.5 . . ?
H13P C136 H13Q 109.5 . . ?
C134 C137 H13R 108.7 . . ?
C134 C137 H13S 108.7 . . ?
H13R C137 H13S 107.6 . . ?
C138 C137 C134 114.1(5) . . ?
C138 C137 H13R 108.7 . . ?
C138 C137 H13S 108.7 . . ?
C137 C138 H13T 109.5 . . ?
C137 C138 H13U 109.5 . . ?
C137 C138 H13V 109.5 . . ?
H13T C138 H13U 109.5 . . ?
H13T C138 H13V 109.5 . . ?
H13U C138 H13V 109.5 . . ?
C140 C139 N8 119.7(4) . . ?
C144 C139 N8 118.6(4) . . ?
C144 C139 C140 121.5(4) . . ?
C139 C140 C145 121.4(4) . . ?
C141 C140 C139 117.6(5) . . ?
C141 C140 C145 121.0(5) . . ?
C140 C141 H141 119.2 . . ?
C142 C141 C140 121.5(5) . . ?
C142 C141 H141 119.2 . . ?
C141 C142 H142 119.8 . . ?
C141 C142 C143 120.4(5) . . ?
C143 C142 H142 119.8 . . ?
C142 C143 H143 119.4 . . ?
C142 C143 C144 121.2(5) . . ?
C144 C143 H143 119.4 . . ?
C139 C144 C150 121.3(4) . . ?
C143 C144 C139 117.8(5) . . ?
C143 C144 C150 120.9(5) . . ?
C140 C145 H145 106.2 . . ?
C140 C145 C146 111.8(4) . . ?
C140 C145 C148 113.1(4) . . ?
C146 C145 H145 106.2 . . ?
C148 C145 H145 106.2 . . ?
C148 C145 C146 112.7(4) . . ?
C145 C146 H14D 108.2 . . ?
C145 C146 H14E 108.2 . . ?
H14D C146 H14E 107.3 . . ?
C147 C146 C145 116.4(5) . . ?
C147 C146 H14D 108.2 . . ?
C147 C146 H14E 108.2 . . ?
C146 C147 H14F 109.5 . . ?
C146 C147 H14G 109.5 . . ?
C146 C147 H14H 109.5 . . ?
H14F C147 H14G 109.5 . . ?
H14F C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
C145 C148 H14I 108.9 . . ?
C145 C148 H14J 108.9 . . ?
H14I C148 H14J 107.7 . . ?
C149 C148 C145 113.4(5) . . ?
C149 C148 H14I 108.9 . . ?
C149 C148 H14J 108.9 . . ?
C148 C149 H14K 109.5 . . ?
C148 C149 H14L 109.5 . . ?
C148 C149 H14M 109.5 . . ?
H14K C149 H14L 109.5 . . ?
H14K C149 H14M 109.5 . . ?
H14L C149 H14M 109.5 . . ?
C144 C150 H150 106.1 . . ?
C144 C150 C151 114.1(5) . . ?
C144 C150 C153 112.0(5) . . ?
C151 C150 H150 106.1 . . ?
C151 C150 C153 111.7(4) . . ?
C153 C150 H150 106.1 . . ?
C150 C151 H15C 108.7 . . ?
C150 C151 H15D 108.7 . . ?
H15C C151 H15D 107.6 . . ?
C152 C151 C150 114.2(6) . . ?
C152 C151 H15C 108.7 . . ?
C152 C151 H15D 108.7 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15F 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
C150 C153 H15H 108.5 . . ?
C150 C153 H15I 108.5 . . ?
H15H C153 H15I 107.5 . . ?
C154 C153 C150 115.3(6) . . ?
C154 C153 H15H 108.5 . . ?
C154 C153 H15I 108.5 . . ?
C153 C154 H15J 109.5 . . ?
C153 C154 H15K 109.5 . . ?
C153 C154 H15L 109.5 . . ?
H15J C154 H15K 109.5 . . ?
H15J C154 H15L 109.5 . . ?
H15K C154 H15L 109.5 . . ?
Y3 C155 Y4 109.4(2) . . ?
Y3 C155 H155 118.5 . . ?
Y4 C155 H155 132.1 . . ?
C156 C155 Y3 75.0(3) . . ?
C156 C155 Y4 71.3(3) . . ?
C156 C155 H155 119.8 . . ?
C156 C155 C160 120.4(5) . . ?
C160 C155 Y3 77.6(3) . . ?
C160 C155 Y4 69.8(3) . . ?
C160 C155 H155 119.8 . . ?
Y3 C156 H156 124.8 . . ?
Y4 C156 Y3 109.3(2) . . ?
Y4 C156 H156 125.9 . . ?
C155 C156 Y3 70.9(3) . . ?
C155 C156 Y4 75.2(3) . . ?
C155 C156 H156 120.1 . . ?
C155 C156 C157 119.8(5) . . ?
C157 C156 Y3 75.8(3) . . ?
C157 C156 Y4 70.6(3) . . ?
C157 C156 H156 120.1 . . ?
Y3 C157 H157 133.1 . . ?
Y4 C157 Y3 108.81(19) . . ?
Y4 C157 H157 118.1 . . ?
C156 C157 Y3 70.5(3) . . ?
C156 C157 Y4 74.7(3) . . ?
C156 C157 H157 120.9 . . ?
C156 C157 C158 118.2(5) . . ?
C158 C157 Y3 68.4(3) . . ?
C158 C157 Y4 77.3(3) . . ?
C158 C157 H157 120.9 . . ?
Y3 C158 Y4 109.0(2) . . ?
Y3 C158 H158 118.4 . . ?
Y4 C158 H158 132.6 . . ?
C157 C158 Y3 77.6(3) . . ?
C157 C158 Y4 68.5(3) . . ?
C157 C158 H158 119.7 . . ?
C159 C158 Y3 75.2(3) . . ?
C159 C158 Y4 72.4(3) . . ?
C159 C158 C157 120.7(5) . . ?
C159 C158 H158 119.7 . . ?
Y3 C159 Y4 108.39(19) . . ?
Y3 C159 H159 125.0 . . ?
Y4 C159 H159 126.7 . . ?
C158 C159 Y3 71.2(3) . . ?
C158 C159 Y4 74.9(3) . . ?
C158 C159 H159 119.7 . . ?
C158 C159 C160 120.7(5) . . ?
C160 C159 Y3 75.9(3) . . ?
C160 C159 Y4 70.7(3) . . ?
C160 C159 H159 119.7 . . ?
Y3 C160 H160 133.0 . . ?
Y4 C160 Y3 108.18(18) . . ?
Y4 C160 H160 118.8 . . ?
C155 C160 Y3 68.5(3) . . ?
C155 C160 Y4 76.2(3) . . ?
C155 C160 H160 120.7 . . ?
C159 C160 Y3 70.8(3) . . ?
C159 C160 Y4 75.3(3) . . ?
C159 C160 C155 118.6(5) . . ?
C159 C160 H160 120.7 . . ?
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
Y1 Y2 3.9983(6) . ?
Y1 N1 2.385(4) . ?
Y1 N2 2.354(4) . ?
Y1 C22 3.042(5) . ?
Y1 C75 2.411(5) . ?
Y1 C76 2.518(5) . ?
Y1 C77 2.478(5) . ?
Y1 C78 2.419(5) . ?
Y1 C79 2.534(5) . ?
Y1 C80 2.468(5) . ?
Y2 N3 2.391(3) . ?
Y2 N4 2.375(4) . ?
Y2 C75 2.520(5) . ?
Y2 C76 2.414(5) . ?
Y2 C77 2.464(5) . ?
Y2 C78 2.527(5) . ?
Y2 C79 2.411(5) . ?
Y2 C80 2.465(5) . ?
N1 C2 1.327(6) . ?
N1 C6 1.441(6) . ?
N2 C4 1.333(6) . ?
N2 C22 1.437(6) . ?
N3 C39 1.331(6) . ?
N3 C43 1.435(6) . ?
N4 C41 1.333(6) . ?
N4 C59 1.431(6) . ?
C1 H1A 0.9599 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.529(7) . ?
C2 C3 1.403(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(7) . ?
C4 C5 1.502(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.403(8) . ?
C6 C11 1.413(8) . ?
C7 C8 1.407(9) . ?
C7 C12 1.511(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.347(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(8) . ?
C11 C17 1.562(9) . ?
C12 H12 1.0000 . ?
C12 C13 1.699(11) . ?
C12 C15 1.603(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.347(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.438(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.493(9) . ?
C17 C20 1.546(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.490(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.472(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.402(7) . ?
C22 C27 1.417(7) . ?
C23 C24 1.414(8) . ?
C23 C28 1.549(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.352(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(8) . ?
C27 C33 1.546(8) . ?
C28 H28 1.0000 . ?
C28 C29 1.699(12) . ?
C28 C31 1.622(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.387(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.397(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.541(9) . ?
C33 C36 1.531(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.468(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.490(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.519(6) . ?
C39 C40 1.391(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(6) . ?
C41 C42 1.515(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.404(7) . ?
C43 C48 1.415(6) . ?
C44 C45 1.398(7) . ?
C44 C49 1.524(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.361(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(7) . ?
C48 C54 1.517(8) . ?
C49 H49 1.0000 . ?
C49 C50 1.530(7) . ?
C49 C52 1.547(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.514(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.529(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.538(8) . ?
C54 C57 1.552(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.514(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.441(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.407(6) . ?
C59 C64 1.412(6) . ?
C60 C61 1.392(7) . ?
C60 C65 1.532(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(7) . ?
C64 C70 1.536(7) . ?
C65 H65 1.0000 . ?
C65 C66 1.522(7) . ?
C65 C68 1.543(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.522(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.506(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.530(7) . ?
C70 C73 1.530(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.513(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.513(7) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C76 1.463(7) . ?
C75 C80 1.444(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.437(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.450(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.463(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.454(7) . ?
C80 H80 0.9500 . ?
Y3 Y4 3.9996(6) . ?
Y3 N5 2.372(4) . ?
Y3 N6 2.386(4) . ?
Y3 C86 3.043(4) . ?
Y3 C155 2.401(5) . ?
Y3 C156 2.455(5) . ?
Y3 C157 2.524(5) . ?
Y3 C158 2.403(5) . ?
Y3 C159 2.455(5) . ?
Y3 C160 2.522(5) . ?
Y4 N7 2.391(4) . ?
Y4 N8 2.368(4) . ?
Y4 C155 2.499(5) . ?
Y4 C156 2.448(5) . ?
Y4 C157 2.393(5) . ?
Y4 C158 2.509(5) . ?
Y4 C159 2.477(5) . ?
Y4 C160 2.416(5) . ?
N5 C82 1.329(6) . ?
N5 C86 1.439(6) . ?
N6 C84 1.328(5) . ?
N6 C102 1.444(5) . ?
N7 C119 1.330(5) . ?
N7 C123 1.444(5) . ?
N8 C121 1.325(6) . ?
N8 C139 1.435(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.509(6) . ?
C82 C83 1.401(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.403(6) . ?
C84 C85 1.510(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.414(7) . ?
C86 C91 1.412(6) . ?
C87 C88 1.390(8) . ?
C87 C92 1.516(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.361(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.374(8) . ?
C90 H90 0.9500 . ?
C90 C91 1.388(7) . ?
C91 C97 1.516(7) . ?
C92 H92 1.0000 . ?
C92 C93 1.519(8) . ?
C92 C95 1.562(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.458(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.418(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 1.0000 . ?
C97 C98 1.521(8) . ?
C97 C100 1.523(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.515(9) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.516(8) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 C103 1.399(6) . ?
C102 C107 1.410(6) . ?
C103 C104 1.395(6) . ?
C103 C108 1.526(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.381(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.372(7) . ?
C106 H106 0.9500 . ?
C106 C107 1.392(7) . ?
C107 C113 1.531(6) . ?
C108 H108 1.0000 . ?
C108 C109 1.533(7) . ?
C108 C111 1.535(6) . ?
C109 H10F 0.9900 . ?
C109 H10G 0.9900 . ?
C109 C110 1.505(8) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9900 . ?
C111 H11E 0.9900 . ?
C111 C112 1.517(7) . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C113 H113 1.0000 . ?
C113 C114 1.536(7) . ?
C113 C116 1.529(7) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.514(8) . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C115 H11M 0.9800 . ?
C116 H11N 0.9900 . ?
C116 H11O 0.9900 . ?
C116 C117 1.509(8) . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
C118 H11U 0.9800 . ?
C118 C119 1.518(6) . ?
C119 C120 1.404(6) . ?
C120 H120 0.9500 . ?
C120 C121 1.400(6) . ?
C121 C122 1.519(6) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 C124 1.412(6) . ?
C123 C128 1.403(6) . ?
C124 C125 1.395(7) . ?
C124 C129 1.518(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.377(7) . ?
C126 H126 0.9500 . ?
C126 C127 1.378(7) . ?
C127 H127 0.9500 . ?
C127 C128 1.390(6) . ?
C128 C134 1.525(6) . ?
C129 H129 1.0000 . ?
C129 C130 1.531(7) . ?
C129 C132 1.538(7) . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C130 C131 1.511(8) . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C132 H13H 0.9900 . ?
C132 H13I 0.9900 . ?
C132 C133 1.506(8) . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C133 H13L 0.9800 . ?
C134 H134 1.0000 . ?
C134 C135 1.523(7) . ?
C134 C137 1.542(7) . ?
C135 H13M 0.9900 . ?
C135 H13N 0.9900 . ?
C135 C136 1.504(7) . ?
C136 H13O 0.9800 . ?
C136 H13P 0.9800 . ?
C136 H13Q 0.9800 . ?
C137 H13R 0.9900 . ?
C137 H13S 0.9900 . ?
C137 C138 1.512(8) . ?
C138 H13T 0.9800 . ?
C138 H13U 0.9800 . ?
C138 H13V 0.9800 . ?
C139 C140 1.409(7) . ?
C139 C144 1.408(7) . ?
C140 C141 1.389(7) . ?
C140 C145 1.518(7) . ?
C141 H141 0.9500 . ?
C141 C142 1.371(8) . ?
C142 H142 0.9500 . ?
C142 C143 1.373(8) . ?
C143 H143 0.9500 . ?
C143 C144 1.392(7) . ?
C144 C150 1.517(7) . ?
C145 H145 1.0000 . ?
C145 C146 1.538(7) . ?
C145 C148 1.527(7) . ?
C146 H14D 0.9900 . ?
C146 H14E 0.9900 . ?
C146 C147 1.515(8) . ?
C147 H14F 0.9800 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C148 H14I 0.9900 . ?
C148 H14J 0.9900 . ?
C148 C149 1.524(8) . ?
C149 H14K 0.9800 . ?
C149 H14L 0.9800 . ?
C149 H14M 0.9800 . ?
C150 H150 1.0000 . ?
C150 C151 1.528(7) . ?
C150 C153 1.531(8) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C152 1.522(9) . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C153 H15H 0.9900 . ?
C153 H15I 0.9900 . ?
C153 C154 1.505(10) . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C154 H15L 0.9800 . ?
C155 H155 0.9500 . ?
C155 C156 1.428(9) . ?
C155 C160 1.440(9) . ?
C156 H156 0.9500 . ?
C156 C157 1.445(9) . ?
C157 H157 0.9500 . ?
C157 C158 1.448(9) . ?
C158 H158 0.9500 . ?
C158 C159 1.405(8) . ?
C159 H159 0.9500 . ?
C159 C160 1.431(9) . ?
C160 H160 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 N1 C2 C1 -178.3(4) . . . . ?
Y1 N1 C2 C3 2.2(8) . . . . ?
Y1 N1 C6 C7 89.4(5) . . . . ?
Y1 N1 C6 C11 -84.7(5) . . . . ?
Y1 N2 C4 C3 3.0(7) . . . . ?
Y1 N2 C4 C5 -176.2(4) . . . . ?
Y1 N2 C22 C23 82.0(5) . . . . ?
Y1 N2 C22 C27 -91.8(4) . . . . ?
Y1 C22 C23 C24 -118.7(5) . . . . ?
Y1 C22 C23 C28 65.2(6) . . . . ?
Y1 C22 C27 C26 115.8(5) . . . . ?
Y1 C22 C27 C33 -66.5(6) . . . . ?
Y1 C75 C76 Y2 115.95(15) . . . . ?
Y1 C75 C76 C77 52.4(4) . . . . ?
Y1 C75 C80 Y2 -115.89(15) . . . . ?
Y1 C75 C80 C79 -59.3(4) . . . . ?
Y1 C76 C77 Y2 115.62(15) . . . . ?
Y1 C76 C77 C78 56.2(4) . . . . ?
Y1 C77 C78 Y2 115.47(15) . . . . ?
Y1 C77 C78 C79 65.5(4) . . . . ?
Y1 C78 C79 Y2 115.34(15) . . . . ?
Y1 C78 C79 C80 51.2(4) . . . . ?
Y1 C79 C80 Y2 115.71(15) . . . . ?
Y1 C79 C80 C75 56.9(4) . . . . ?
Y2 N3 C39 C38 -179.7(3) . . . . ?
Y2 N3 C39 C40 1.0(7) . . . . ?
Y2 N3 C43 C44 78.2(4) . . . . ?
Y2 N3 C43 C48 -97.7(4) . . . . ?
Y2 N4 C41 C40 -3.0(7) . . . . ?
Y2 N4 C41 C42 176.6(3) . . . . ?
Y2 N4 C59 C60 80.2(4) . . . . ?
Y2 N4 C59 C64 -94.9(4) . . . . ?
Y2 C75 C76 Y1 -115.95(15) . . . . ?
Y2 C75 C76 C77 -63.6(4) . . . . ?
Y2 C75 C80 Y1 115.89(15) . . . . ?
Y2 C75 C80 C79 56.6(4) . . . . ?
Y2 C76 C77 Y1 -115.62(15) . . . . ?
Y2 C76 C77 C78 -59.5(4) . . . . ?
Y2 C77 C78 Y1 -115.47(15) . . . . ?
Y2 C77 C78 C79 -50.0(4) . . . . ?
Y2 C78 C79 Y1 -115.34(15) . . . . ?
Y2 C78 C79 C80 -64.1(4) . . . . ?
Y2 C79 C80 Y1 -115.71(15) . . . . ?
Y2 C79 C80 C75 -58.8(4) . . . . ?
N1 C2 C3 C4 -1.0(9) . . . . ?
N1 C6 C7 C8 -177.3(5) . . . . ?
N1 C6 C7 C12 3.8(8) . . . . ?
N1 C6 C11 C10 177.5(5) . . . . ?
N1 C6 C11 C17 0.9(8) . . . . ?
N2 C22 C23 C24 -168.5(5) . . . . ?
N2 C22 C23 C28 15.5(8) . . . . ?
N2 C22 C27 C26 168.8(5) . . . . ?
N2 C22 C27 C33 -13.5(7) . . . . ?
N3 C39 C40 C41 0.5(8) . . . . ?
N3 C43 C44 C45 -176.7(4) . . . . ?
N3 C43 C44 C49 4.3(6) . . . . ?
N3 C43 C48 C47 176.9(4) . . . . ?
N3 C43 C48 C54 -2.4(7) . . . . ?
N4 C59 C60 C61 -175.3(4) . . . . ?
N4 C59 C60 C65 4.8(7) . . . . ?
N4 C59 C64 C63 176.1(4) . . . . ?
N4 C59 C64 C70 -4.6(7) . . . . ?
C1 C2 C3 C4 179.5(5) . . . . ?
C2 N1 C6 C7 -88.1(6) . . . . ?
C2 N1 C6 C11 97.8(6) . . . . ?
C2 C3 C4 N2 -1.6(9) . . . . ?
C2 C3 C4 C5 177.6(5) . . . . ?
C4 N2 C22 Y1 -179.7(5) . . . . ?
C4 N2 C22 C23 -97.7(6) . . . . ?
C4 N2 C22 C27 88.5(6) . . . . ?
C6 N1 C2 C1 -1.4(7) . . . . ?
C6 N1 C2 C3 179.1(5) . . . . ?
C6 C7 C8 C9 1.0(9) . . . . ?
C6 C7 C12 C13 116.2(7) . . . . ?
C6 C7 C12 C15 -127.3(7) . . . . ?
C6 C11 C17 C18 -88.0(7) . . . . ?
C6 C11 C17 C20 145.7(5) . . . . ?
C7 C6 C11 C10 3.5(8) . . . . ?
C7 C6 C11 C17 -173.1(5) . . . . ?
C7 C8 C9 C10 1.0(11) . . . . ?
C7 C12 C13 C14 -146.9(9) . . . . ?
C7 C12 C15 C16 167.6(8) . . . . ?
C8 C7 C12 C13 -62.7(8) . . . . ?
C8 C7 C12 C15 53.8(9) . . . . ?
C8 C9 C10 C11 -0.7(11) . . . . ?
C9 C10 C11 C6 -1.5(10) . . . . ?
C9 C10 C11 C17 175.1(6) . . . . ?
C10 C11 C17 C18 95.6(7) . . . . ?
C10 C11 C17 C20 -30.8(8) . . . . ?
C11 C6 C7 C8 -3.3(8) . . . . ?
C11 C6 C7 C12 177.8(6) . . . . ?
C11 C17 C18 C19 -55.7(9) . . . . ?
C11 C17 C20 C21 -158.1(6) . . . . ?
C12 C7 C8 C9 179.9(7) . . . . ?
C13 C12 C15 C16 -79.2(11) . . . . ?
C15 C12 C13 C14 96.3(10) . . . . ?
C18 C17 C20 C21 76.7(8) . . . . ?
C20 C17 C18 C19 71.4(9) . . . . ?
C22 N2 C4 C3 -177.4(5) . . . . ?
C22 N2 C4 C5 3.4(7) . . . . ?
C22 C23 C24 C25 -2.3(9) . . . . ?
C22 C23 C28 C29 113.0(6) . . . . ?
C22 C23 C28 C31 -133.9(6) . . . . ?
C22 C27 C33 C34 -142.9(6) . . . . ?
C22 C27 C33 C36 88.8(7) . . . . ?
C23 C22 C27 C26 -4.9(8) . . . . ?
C23 C22 C27 C33 172.8(5) . . . . ?
C23 C24 C25 C26 -0.9(11) . . . . ?
C23 C28 C29 C30 -174.0(8) . . . . ?
C23 C28 C31 C32 155.9(7) . . . . ?
C24 C23 C28 C29 -62.8(8) . . . . ?
C24 C23 C28 C31 50.2(8) . . . . ?
C24 C25 C26 C27 1.3(11) . . . . ?
C25 C26 C27 C22 1.5(9) . . . . ?
C25 C26 C27 C33 -176.2(6) . . . . ?
C26 C27 C33 C34 34.7(8) . . . . ?
C26 C27 C33 C36 -93.6(7) . . . . ?
C27 C22 C23 C24 5.2(8) . . . . ?
C27 C22 C23 C28 -170.9(6) . . . . ?
C27 C33 C34 C35 59.7(9) . . . . ?
C27 C33 C36 C37 73.5(7) . . . . ?
C28 C23 C24 C25 173.7(7) . . . . ?
C29 C28 C31 C32 -91.1(9) . . . . ?
C31 C28 C29 C30 74.1(10) . . . . ?
C34 C33 C36 C37 -56.9(8) . . . . ?
C36 C33 C34 C35 -171.0(7) . . . . ?
C38 C39 C40 C41 -178.8(5) . . . . ?
C39 N3 C43 C44 -102.2(5) . . . . ?
C39 N3 C43 C48 81.8(5) . . . . ?
C39 C40 C41 N4 0.5(7) . . . . ?
C39 C40 C41 C42 -179.2(5) . . . . ?
C41 N4 C59 C60 -105.9(5) . . . . ?
C41 N4 C59 C64 79.0(5) . . . . ?
C43 N3 C39 C38 1.0(6) . . . . ?
C43 N3 C39 C40 -178.3(4) . . . . ?
C43 C44 C45 C46 0.3(8) . . . . ?
C43 C44 C49 C50 -151.0(5) . . . . ?
C43 C44 C49 C52 82.4(6) . . . . ?
C43 C48 C54 C55 86.9(6) . . . . ?
C43 C48 C54 C57 -145.7(5) . . . . ?
C44 C43 C48 C47 1.0(7) . . . . ?
C44 C43 C48 C54 -178.3(5) . . . . ?
C44 C45 C46 C47 0.1(9) . . . . ?
C44 C49 C50 C51 170.1(5) . . . . ?
C44 C49 C52 C53 -134.2(5) . . . . ?
C45 C44 C49 C50 30.0(7) . . . . ?
C45 C44 C49 C52 -96.5(6) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C46 C47 C48 C43 -0.6(8) . . . . ?
C46 C47 C48 C54 178.7(5) . . . . ?
C47 C48 C54 C55 -92.4(6) . . . . ?
C47 C48 C54 C57 35.0(7) . . . . ?
C48 C43 C44 C45 -0.8(7) . . . . ?
C48 C43 C44 C49 -179.8(4) . . . . ?
C48 C54 C55 C56 67.0(6) . . . . ?
C48 C54 C57 C58 70.5(8) . . . . ?
C49 C44 C45 C46 179.2(5) . . . . ?
C50 C49 C52 C53 99.0(6) . . . . ?
C52 C49 C50 C51 -62.3(7) . . . . ?
C55 C54 C57 C58 -161.6(6) . . . . ?
C57 C54 C55 C56 -62.8(7) . . . . ?
C59 N4 C41 C40 -174.8(4) . . . . ?
C59 N4 C41 C42 4.8(6) . . . . ?
C59 C60 C61 C62 0.0(8) . . . . ?
C59 C60 C65 C66 -149.5(5) . . . . ?
C59 C60 C65 C68 82.5(6) . . . . ?
C59 C64 C70 C71 92.8(5) . . . . ?
C59 C64 C70 C73 -139.0(5) . . . . ?
C60 C59 C64 C63 1.0(7) . . . . ?
C60 C59 C64 C70 -179.6(4) . . . . ?
C60 C61 C62 C63 -0.5(9) . . . . ?
C60 C65 C66 C67 164.1(5) . . . . ?
C60 C65 C68 C69 60.9(7) . . . . ?
C61 C60 C65 C66 30.5(7) . . . . ?
C61 C60 C65 C68 -97.4(6) . . . . ?
C61 C62 C63 C64 1.3(9) . . . . ?
C62 C63 C64 C59 -1.6(8) . . . . ?
C62 C63 C64 C70 179.1(5) . . . . ?
C63 C64 C70 C71 -87.9(6) . . . . ?
C63 C64 C70 C73 40.3(7) . . . . ?
C64 C59 C60 C61 -0.3(7) . . . . ?
C64 C59 C60 C65 179.8(4) . . . . ?
C64 C70 C71 C72 69.7(5) . . . . ?
C64 C70 C73 C74 172.6(5) . . . . ?
C65 C60 C61 C62 179.9(5) . . . . ?
C66 C65 C68 C69 -67.9(7) . . . . ?
C68 C65 C66 C67 -68.3(6) . . . . ?
C71 C70 C73 C74 -59.3(6) . . . . ?
C73 C70 C71 C72 -58.6(6) . . . . ?
C75 C76 C77 Y1 -51.0(4) . . . . ?
C75 C76 C77 Y2 64.6(4) . . . . ?
C75 C76 C77 C78 5.1(7) . . . . ?
C76 C75 C80 Y1 65.0(4) . . . . ?
C76 C75 C80 Y2 -50.9(4) . . . . ?
C76 C75 C80 C79 5.7(7) . . . . ?
C76 C77 C78 Y1 -58.2(4) . . . . ?
C76 C77 C78 Y2 57.2(4) . . . . ?
C76 C77 C78 C79 7.3(7) . . . . ?
C77 C78 C79 Y1 -64.3(4) . . . . ?
C77 C78 C79 Y2 51.0(4) . . . . ?
C77 C78 C79 C80 -13.1(7) . . . . ?
C78 C79 C80 Y1 -50.3(4) . . . . ?
C78 C79 C80 Y2 65.4(4) . . . . ?
C78 C79 C80 C75 6.6(7) . . . . ?
C80 C75 C76 Y1 -64.0(4) . . . . ?
C80 C75 C76 Y2 51.9(4) . . . . ?
C80 C75 C76 C77 -11.6(7) . . . . ?
Y3 N5 C82 C81 -178.6(3) . . . . ?
Y3 N5 C82 C83 0.4(7) . . . . ?
Y3 N5 C86 C87 94.2(4) . . . . ?
Y3 N5 C86 C91 -77.3(4) . . . . ?
Y3 N6 C84 C83 1.8(7) . . . . ?
Y3 N6 C84 C85 -178.1(3) . . . . ?
Y3 N6 C102 C103 -78.3(4) . . . . ?
Y3 N6 C102 C107 97.0(4) . . . . ?
Y3 C86 C87 C88 -112.2(5) . . . . ?
Y3 C86 C87 C92 66.2(5) . . . . ?
Y3 C86 C91 C90 120.3(4) . . . . ?
Y3 C86 C91 C97 -61.0(5) . . . . ?
Y3 C155 C156 Y4 117.00(17) . . . . ?
Y3 C155 C156 C157 60.2(5) . . . . ?
Y3 C155 C160 Y4 -116.28(17) . . . . ?
Y3 C155 C160 C159 -51.8(4) . . . . ?
Y3 C156 C157 Y4 116.83(18) . . . . ?
Y3 C156 C157 C158 50.8(4) . . . . ?
Y3 C157 C158 Y4 116.44(17) . . . . ?
Y3 C157 C158 C159 64.2(4) . . . . ?
Y3 C158 C159 Y4 115.92(17) . . . . ?
Y3 C158 C159 C160 59.8(5) . . . . ?
Y3 C159 C160 Y4 115.67(16) . . . . ?
Y3 C159 C160 C155 50.8(4) . . . . ?
Y4 N7 C119 C118 -177.3(3) . . . . ?
Y4 N7 C119 C120 2.7(7) . . . . ?
Y4 N7 C123 C124 99.2(4) . . . . ?
Y4 N7 C123 C128 -77.6(4) . . . . ?
Y4 N8 C121 C120 6.1(7) . . . . ?
Y4 N8 C121 C122 -173.6(3) . . . . ?
Y4 N8 C139 C140 92.7(4) . . . . ?
Y4 N8 C139 C144 -81.7(4) . . . . ?
Y4 C155 C156 Y3 -117.00(17) . . . . ?
Y4 C155 C156 C157 -56.8(4) . . . . ?
Y4 C155 C160 Y3 116.28(17) . . . . ?
Y4 C155 C160 C159 64.5(4) . . . . ?
Y4 C156 C157 Y3 -116.83(18) . . . . ?
Y4 C156 C157 C158 -66.1(4) . . . . ?
Y4 C157 C158 Y3 -116.44(17) . . . . ?
Y4 C157 C158 C159 -52.2(5) . . . . ?
Y4 C158 C159 Y3 -115.92(17) . . . . ?
Y4 C158 C159 C160 -56.1(4) . . . . ?
Y4 C159 C160 Y3 -115.67(16) . . . . ?
Y4 C159 C160 C155 -64.9(4) . . . . ?
N5 C82 C83 C84 0.1(8) . . . . ?
N5 C86 C87 C88 -167.0(5) . . . . ?
N5 C86 C87 C92 11.4(7) . . . . ?
N5 C86 C91 C90 168.8(4) . . . . ?
N5 C86 C91 C97 -12.4(7) . . . . ?
N6 C102 C103 C104 174.6(4) . . . . ?
N6 C102 C103 C108 -6.2(6) . . . . ?
N6 C102 C107 C106 -174.0(4) . . . . ?
N6 C102 C107 C113 5.9(6) . . . . ?
N7 C119 C120 C121 -0.4(8) . . . . ?
N7 C123 C124 C125 -177.1(4) . . . . ?
N7 C123 C124 C129 3.1(7) . . . . ?
N7 C123 C128 C127 178.1(4) . . . . ?
N7 C123 C128 C134 -2.9(6) . . . . ?
N8 C139 C140 C141 -174.9(5) . . . . ?
N8 C139 C140 C145 7.0(7) . . . . ?
N8 C139 C144 C143 173.8(5) . . . . ?
N8 C139 C144 C150 -8.1(7) . . . . ?
C81 C82 C83 C84 179.2(5) . . . . ?
C82 N5 C86 Y3 -179.5(5) . . . . ?
C82 N5 C86 C87 -85.3(6) . . . . ?
C82 N5 C86 C91 103.2(5) . . . . ?
C82 C83 C84 N6 -1.2(8) . . . . ?
C82 C83 C84 C85 178.7(5) . . . . ?
C84 N6 C102 C103 106.3(5) . . . . ?
C84 N6 C102 C107 -78.5(5) . . . . ?
C86 N5 C82 C81 0.7(6) . . . . ?
C86 N5 C82 C83 179.7(4) . . . . ?
C86 C87 C88 C89 -2.4(9) . . . . ?
C86 C87 C92 C93 144.8(5) . . . . ?
C86 C87 C92 C95 -91.5(7) . . . . ?
C86 C91 C97 C98 -80.0(6) . . . . ?
C86 C91 C97 C100 150.8(5) . . . . ?
C87 C86 C91 C90 -2.6(7) . . . . ?
C87 C86 C91 C97 176.2(4) . . . . ?
C87 C88 C89 C90 -0.9(10) . . . . ?
C87 C92 C93 C94 -56.6(9) . . . . ?
C87 C92 C95 C96 162.1(7) . . . . ?
C88 C87 C92 C93 -36.8(8) . . . . ?
C88 C87 C92 C95 86.9(7) . . . . ?
C88 C89 C90 C91 2.6(10) . . . . ?
C89 C90 C91 C86 -0.8(8) . . . . ?
C89 C90 C91 C97 -179.6(5) . . . . ?
C90 C91 C97 C98 98.6(6) . . . . ?
C90 C91 C97 C100 -30.5(7) . . . . ?
C91 C86 C87 C88 4.2(7) . . . . ?
C91 C86 C87 C92 -177.4(4) . . . . ?
C91 C97 C98 C99 -56.1(7) . . . . ?
C91 C97 C100 C101 -162.5(5) . . . . ?
C92 C87 C88 C89 179.1(6) . . . . ?
C93 C92 C95 C96 -71.3(9) . . . . ?
C95 C92 C93 C94 178.5(7) . . . . ?
C98 C97 C100 C101 68.1(7) . . . . ?
C100 C97 C98 C99 73.3(7) . . . . ?
C102 N6 C84 C83 175.7(4) . . . . ?
C102 N6 C84 C85 -4.2(6) . . . . ?
C102 C103 C104 C105 -0.3(7) . . . . ?
C102 C103 C108 C109 -77.6(5) . . . . ?
C102 C103 C108 C111 154.3(4) . . . . ?
C102 C107 C113 C114 137.7(5) . . . . ?
C102 C107 C113 C116 -93.7(5) . . . . ?
C103 C102 C107 C106 1.2(7) . . . . ?
C103 C102 C107 C113 -178.9(4) . . . . ?
C103 C104 C105 C106 0.5(8) . . . . ?
C103 C108 C109 C110 -56.6(6) . . . . ?
C103 C108 C111 C112 -162.3(4) . . . . ?
C104 C103 C108 C109 101.6(5) . . . . ?
C104 C103 C108 C111 -26.5(6) . . . . ?
C104 C105 C106 C107 0.2(8) . . . . ?
C105 C106 C107 C102 -1.0(7) . . . . ?
C105 C106 C107 C113 179.1(5) . . . . ?
C106 C107 C113 C114 -42.4(6) . . . . ?
C106 C107 C113 C116 86.2(6) . . . . ?
C107 C102 C103 C104 -0.5(7) . . . . ?
C107 C102 C103 C108 178.6(4) . . . . ?
C107 C113 C114 C115 -162.0(5) . . . . ?
C107 C113 C116 C117 -66.7(6) . . . . ?
C108 C103 C104 C105 -179.5(5) . . . . ?
C109 C108 C111 C112 69.5(6) . . . . ?
C111 C108 C109 C110 72.0(6) . . . . ?
C114 C113 C116 C117 61.1(6) . . . . ?
C116 C113 C114 C115 69.9(6) . . . . ?
C118 C119 C120 C121 179.6(5) . . . . ?
C119 N7 C123 C124 -82.1(5) . . . . ?
C119 N7 C123 C128 101.1(5) . . . . ?
C119 C120 C121 N8 -4.0(8) . . . . ?
C119 C120 C121 C122 175.6(5) . . . . ?
C121 N8 C139 C140 -81.8(5) . . . . ?
C121 N8 C139 C144 103.8(5) . . . . ?
C123 N7 C119 C118 4.4(6) . . . . ?
C123 N7 C119 C120 -175.7(4) . . . . ?
C123 C124 C125 C126 -0.6(8) . . . . ?
C123 C124 C129 C130 -90.1(6) . . . . ?
C123 C124 C129 C132 141.0(5) . . . . ?
C123 C128 C134 C135 152.2(4) . . . . ?
C123 C128 C134 C137 -80.8(5) . . . . ?
C124 C123 C128 C127 1.3(7) . . . . ?
C124 C123 C128 C134 -179.6(4) . . . . ?
C124 C125 C126 C127 0.6(8) . . . . ?
C124 C129 C130 C131 -63.5(6) . . . . ?
C124 C129 C132 C133 -171.7(5) . . . . ?
C125 C124 C129 C130 90.1(6) . . . . ?
C125 C124 C129 C132 -38.8(7) . . . . ?
C125 C126 C127 C128 0.4(8) . . . . ?
C126 C127 C128 C123 -1.3(7) . . . . ?
C126 C127 C128 C134 179.6(5) . . . . ?
C127 C128 C134 C135 -28.8(6) . . . . ?
C127 C128 C134 C137 98.2(5) . . . . ?
C128 C123 C124 C125 -0.4(7) . . . . ?
C128 C123 C124 C129 179.8(4) . . . . ?
C128 C134 C135 C136 -166.2(5) . . . . ?
C128 C134 C137 C138 137.9(5) . . . . ?
C129 C124 C125 C126 179.3(5) . . . . ?
C130 C129 C132 C133 60.2(7) . . . . ?
C132 C129 C130 C131 64.1(6) . . . . ?
C135 C134 C137 C138 -95.3(6) . . . . ?
C137 C134 C135 C136 66.8(6) . . . . ?
C139 N8 C121 C120 178.7(4) . . . . ?
C139 N8 C121 C122 -0.9(6) . . . . ?
C139 C140 C141 C142 1.7(9) . . . . ?
C139 C140 C145 C146 -99.8(5) . . . . ?
C139 C140 C145 C148 131.7(5) . . . . ?
C139 C144 C150 C151 149.4(5) . . . . ?
C139 C144 C150 C153 -82.4(6) . . . . ?
C140 C139 C144 C143 -0.4(7) . . . . ?
C140 C139 C144 C150 177.7(5) . . . . ?
C140 C141 C142 C143 -1.4(11) . . . . ?
C140 C145 C146 C147 -66.3(6) . . . . ?
C140 C145 C148 C149 -170.6(5) . . . . ?
C141 C140 C145 C146 82.1(6) . . . . ?
C141 C140 C145 C148 -46.4(7) . . . . ?
C141 C142 C143 C144 0.2(10) . . . . ?
C142 C143 C144 C139 0.7(9) . . . . ?
C142 C143 C144 C150 -177.4(6) . . . . ?
C143 C144 C150 C151 -32.6(7) . . . . ?
C143 C144 C150 C153 95.6(6) . . . . ?
C144 C139 C140 C141 -0.7(7) . . . . ?
C144 C139 C140 C145 -178.9(4) . . . . ?
C144 C150 C151 C152 -163.4(5) . . . . ?
C144 C150 C153 C154 -56.9(7) . . . . ?
C145 C140 C141 C142 179.8(6) . . . . ?
C146 C145 C148 C149 61.4(6) . . . . ?
C148 C145 C146 C147 62.4(6) . . . . ?
C151 C150 C153 C154 72.5(7) . . . . ?
C153 C150 C151 C152 68.4(7) . . . . ?
C155 C156 C157 Y3 -57.7(4) . . . . ?
C155 C156 C157 Y4 59.1(5) . . . . ?
C155 C156 C157 C158 -7.0(8) . . . . ?
C156 C155 C160 Y3 64.1(4) . . . . ?
C156 C155 C160 Y4 -52.2(5) . . . . ?
C156 C155 C160 C159 12.3(7) . . . . ?
C156 C157 C158 Y3 -51.7(4) . . . . ?
C156 C157 C158 Y4 64.7(4) . . . . ?
C156 C157 C158 C159 12.5(8) . . . . ?
C157 C158 C159 Y3 -65.4(4) . . . . ?
C157 C158 C159 Y4 50.5(4) . . . . ?
C157 C158 C159 C160 -5.6(8) . . . . ?
C158 C159 C160 Y3 -57.6(5) . . . . ?
C158 C159 C160 Y4 58.1(5) . . . . ?
C158 C159 C160 C155 -6.8(8) . . . . ?
C160 C155 C156 Y3 -65.5(4) . . . . ?
C160 C155 C156 Y4 51.5(4) . . . . ?
C160 C155 C156 C157 -5.3(8) . . . . ?
