#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:10:05 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281414 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/62/7246281.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_7246281
loop_
_publ_author_name
'Tominaga, Masahide'
'Nanbara, Sakito'
'Hyodo, Tadashi'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Orientation of carbonyl groups in inclusion crystals formed from ketones
 with aromatic diimide-based macrocycles
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1295
_journal_page_last               1300
_journal_paper_doi               10.1039/D2CE01641A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C74 H88 N4 O14'
_chemical_formula_weight         1257.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.076(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.327(3)
_cell_length_b                   14.6276(17)
_cell_length_c                   30.858(4)
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.40
_cell_measurement_theta_min      3.12
_cell_volume                     12768(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            155269
_diffrn_reflns_point_group_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.613
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8477
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1822
_refine_ls_number_reflns         22651
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0194P)²+34.9588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19953
_reflns_number_total             22651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01641a2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7246277--7246281.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246281
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.46189(11) 0.5581(2) 0.78257(10) 0.0196(6) Uani 1 1 d . . . . .
C2 C 0.42881(10) 0.4766(2) 0.78876(10) 0.0168(6) Uani 1 1 d . . . . .
H2A H 0.418285 0.476771 0.818843 0.020 Uiso 1 1 calc R U . . .
H2B H 0.400466 0.482806 0.768777 0.020 Uiso 1 1 calc R U . . .
C3 C 0.45356(10) 0.3857(2) 0.77994(10) 0.0176(6) Uani 1 1 d . . . . .
C4 C 0.46942(11) 0.3864(2) 0.73292(10) 0.0206(7) Uani 1 1 d . . . . .
H4A H 0.485529 0.328141 0.726690 0.025 Uiso 1 1 calc R U . . .
H4B H 0.441461 0.392277 0.712442 0.025 Uiso 1 1 calc R U . . .
C5 C 0.50319(11) 0.4666(2) 0.72680(11) 0.0255(7) Uani 1 1 d . . . . .
H5 H 0.513465 0.466542 0.696295 0.031 Uiso 1 1 calc R U . . .
C6 C 0.47764(11) 0.5566(2) 0.73553(11) 0.0237(7) Uani 1 1 d . . . . .
H6A H 0.449681 0.562858 0.715088 0.028 Uiso 1 1 calc R U . . .
H6B H 0.499077 0.608708 0.730858 0.028 Uiso 1 1 calc R U . . .
C7 C 0.50565(11) 0.5475(2) 0.81403(11) 0.0253(7) Uani 1 1 d . . . . .
H7A H 0.527404 0.599557 0.810427 0.030 Uiso 1 1 calc R U . . .
H7B H 0.495775 0.547773 0.844318 0.030 Uiso 1 1 calc R U . . .
C8 C 0.53117(11) 0.4578(2) 0.80500(11) 0.0264(7) Uani 1 1 d . . . . .
H8 H 0.559520 0.451671 0.825539 0.032 Uiso 1 1 calc R U . . .
C9 C 0.49736(11) 0.3776(2) 0.81154(11) 0.0238(7) Uani 1 1 d . . . . .
H9A H 0.487376 0.377593 0.841802 0.029 Uiso 1 1 calc R U . . .
H9B H 0.513833 0.319201 0.806427 0.029 Uiso 1 1 calc R U . . .
C10 C 0.54681(11) 0.4571(3) 0.75830(12) 0.0300(8) Uani 1 1 d . . . . .
H10A H 0.563443 0.399174 0.752572 0.036 Uiso 1 1 calc R U . . .
H10B H 0.568906 0.508320 0.753971 0.036 Uiso 1 1 calc R U . . .
C11 C 0.43721(11) 0.6481(2) 0.79318(11) 0.0232(7) Uani 1 1 d . . . . .
H11A H 0.432240 0.650186 0.824680 0.028 Uiso 1 1 calc R U . . .
H11B H 0.458039 0.699865 0.786272 0.028 Uiso 1 1 calc R U . . .
C12 C 0.38568(11) 0.6984(2) 0.72784(11) 0.0219(7) Uani 1 1 d . . . . .
C13 C 0.33452(11) 0.6865(2) 0.71409(10) 0.0203(6) Uani 1 1 d . . . . .
C14 C 0.31082(11) 0.7092(2) 0.67508(11) 0.0220(7) Uani 1 1 d . . . . .
H14 H 0.326025 0.738112 0.652040 0.026 Uiso 1 1 calc R U . . .
C15 C 0.26324(11) 0.6865(2) 0.67229(10) 0.0207(6) Uani 1 1 d . . . . .
C16 C 0.22680(11) 0.6992(2) 0.63574(11) 0.0221(7) Uani 1 1 d . . . . .
C17 C 0.19038(11) 0.6311(2) 0.69256(10) 0.0203(6) Uani 1 1 d . . . . .
C18 C 0.24137(11) 0.6431(2) 0.70613(10) 0.0200(6) Uani 1 1 d . . . . .
C19 C 0.26499(11) 0.6198(2) 0.74509(10) 0.0196(6) Uani 1 1 d . . . . .
H19 H 0.249877 0.590324 0.768010 0.023 Uiso 1 1 calc R U . . .
C20 C 0.31263(11) 0.6433(2) 0.74785(10) 0.0201(6) Uani 1 1 d . . . . .
C21 C 0.34851(11) 0.6296(2) 0.78445(10) 0.0205(7) Uani 1 1 d . . . . .
C22 C 0.13904(11) 0.6663(2) 0.62565(11) 0.0233(7) Uani 1 1 d . . . . .
H22A H 0.138180 0.721964 0.607361 0.028 Uiso 1 1 calc R U . . .
H22B H 0.113990 0.672436 0.646627 0.028 Uiso 1 1 calc R U . . .
C23 C 0.12768(10) 0.5835(2) 0.59660(10) 0.0197(6) Uani 1 1 d . . . . .
C24 C 0.13302(10) 0.4945(2) 0.62277(9) 0.0178(6) Uani 1 1 d . . . . .
H24A H 0.112727 0.497192 0.647881 0.021 Uiso 1 1 calc R U . . .
H24B H 0.166227 0.487878 0.634052 0.021 Uiso 1 1 calc R U . . .
C25 C 0.11907(10) 0.4112(2) 0.59457(10) 0.0193(6) Uani 1 1 d . . . . .
C26 C 0.15147(11) 0.4083(2) 0.55618(10) 0.0220(7) Uani 1 1 d . . . . .
H26A H 0.184764 0.401551 0.567170 0.026 Uiso 1 1 calc R U . . .
H26B H 0.143197 0.354843 0.537600 0.026 Uiso 1 1 calc R U . . .
C27 C 0.14596(12) 0.4964(2) 0.52930(10) 0.0254(7) Uani 1 1 d . . . . .
H27 H 0.167132 0.493491 0.504425 0.031 Uiso 1 1 calc R U . . .
C28 C 0.15995(11) 0.5786(2) 0.55814(10) 0.0232(7) Uani 1 1 d . . . . .
H28A H 0.156979 0.635635 0.540943 0.028 Uiso 1 1 calc R U . . .
H28B H 0.193298 0.572376 0.569073 0.028 Uiso 1 1 calc R U . . .
C29 C 0.07602(11) 0.5926(2) 0.57873(11) 0.0255(7) Uani 1 1 d . . . . .
H29A H 0.054837 0.596203 0.603167 0.031 Uiso 1 1 calc R U . . .
H29B H 0.072324 0.649590 0.561595 0.031 Uiso 1 1 calc R U . . .
C30 C 0.06203(11) 0.5106(3) 0.55001(11) 0.0268(7) Uani 1 1 d . . . . .
H30 H 0.028445 0.517287 0.538764 0.032 Uiso 1 1 calc R U . . .
C31 C 0.06749(11) 0.4223(2) 0.57666(11) 0.0236(7) Uani 1 1 d . . . . .
H31A H 0.058428 0.369213 0.558147 0.028 Uiso 1 1 calc R U . . .
H31B H 0.046170 0.424259 0.601039 0.028 Uiso 1 1 calc R U . . .
C32 C 0.09449(12) 0.5059(3) 0.51178(11) 0.0292(8) Uani 1 1 d . . . . .
H32A H 0.085682 0.452800 0.493137 0.035 Uiso 1 1 calc R U . . .
H32B H 0.090837 0.562026 0.494023 0.035 Uiso 1 1 calc R U . . .
C33 C 0.12209(10) 0.3234(2) 0.62166(11) 0.0209(7) Uani 1 1 d . . . . .
H33A H 0.095603 0.322415 0.641319 0.025 Uiso 1 1 calc R U . . .
H33B H 0.118318 0.270124 0.601973 0.025 Uiso 1 1 calc R U . . .
C34 C 0.20741(11) 0.2719(2) 0.63334(10) 0.0197(6) Uani 1 1 d . . . . .
C35 C 0.24446(10) 0.2827(2) 0.66951(10) 0.0177(6) Uani 1 1 d . . . . .
C36 C 0.29162(10) 0.2565(2) 0.67158(10) 0.0182(6) Uani 1 1 d . . . . .
H36 H 0.305614 0.224766 0.648675 0.022 Uiso 1 1 calc R U . . .
C37 C 0.31668(10) 0.2803(2) 0.70976(10) 0.0179(6) Uani 1 1 d . . . . .
C38 C 0.36758(10) 0.2645(2) 0.72298(10) 0.0179(6) Uani 1 1 d . . . . .
C39 C 0.33375(10) 0.3414(2) 0.77889(10) 0.0184(6) Uani 1 1 d . . . . .
C40 C 0.29652(10) 0.3270(2) 0.74331(10) 0.0173(6) Uani 1 1 d . . . . .
C41 C 0.24918(11) 0.3525(2) 0.74148(10) 0.0184(6) Uani 1 1 d . . . . .
H41 H 0.235163 0.383885 0.764481 0.022 Uiso 1 1 calc R U . . .
C42 C 0.22412(10) 0.3285(2) 0.70341(10) 0.0172(6) Uani 1 1 d . . . . .
C43 C 0.17308(10) 0.3442(2) 0.69044(10) 0.0184(6) Uani 1 1 d . . . . .
C44 C 0.42075(10) 0.3056(2) 0.78880(10) 0.0198(6) Uani 1 1 d . . . . .
H44A H 0.437399 0.247857 0.782693 0.024 Uiso 1 1 calc R U . . .
H44B H 0.414251 0.305677 0.820006 0.024 Uiso 1 1 calc R U . . .
C45 C 0.95590(10) 0.5831(2) 0.74706(10) 0.0184(6) Uani 1 1 d . . . . .
N1 N 0.39149(9) 0.65918(18) 0.76907(9) 0.0206(6) Uani 1 1 d . . . . .
N2 N 0.18498(9) 0.66207(18) 0.64982(9) 0.0207(6) Uani 1 1 d . . . . .
N3 N 0.16680(8) 0.31406(18) 0.64765(8) 0.0186(5) Uani 1 1 d . . . . .
N4 N 0.37557(9) 0.30679(18) 0.76331(8) 0.0179(5) Uani 1 1 d . . . . .
O1 O 0.41649(8) 0.73299(17) 0.70789(8) 0.0296(5) Uani 1 1 d . . . . .
O2 O 0.23182(8) 0.73490(17) 0.60097(8) 0.0282(5) Uani 1 1 d . . . . .
O3 O 0.15906(8) 0.60264(16) 0.71425(7) 0.0262(5) Uani 1 1 d . . . . .
O4 O 0.34283(8) 0.60081(16) 0.82048(7) 0.0256(5) Uani 1 1 d . . . . .
O5 O 0.21082(8) 0.23501(16) 0.59856(7) 0.0246(5) Uani 1 1 d . . . . .
O6 O 0.39671(7) 0.22327(16) 0.70332(7) 0.0240(5) Uani 1 1 d . . . . .
O7 O 0.32948(8) 0.37391(16) 0.81441(7) 0.0242(5) Uani 1 1 d . . . . .
O8 O 0.14273(7) 0.37451(16) 0.71248(7) 0.0234(5) Uani 1 1 d . . . . .
C46 C 0.93131(10) 0.4937(2) 0.75916(10) 0.0186(6) Uani 1 1 d . . . . .
H46A H 0.928015 0.491710 0.790926 0.022 Uiso 1 1 calc R U . . .
H46B H 0.899244 0.491643 0.744772 0.022 Uiso 1 1 calc R U . . .
C47 C 0.95981(11) 0.4105(2) 0.74520(11) 0.0211(7) Uani 1 1 d . . . . .
C48 C 0.96415(11) 0.4144(2) 0.69575(11) 0.0226(7) Uani 1 1 d . . . . .
H48A H 0.982304 0.360947 0.686179 0.027 Uiso 1 1 calc R U . . .
H48B H 0.932282 0.412203 0.680963 0.027 Uiso 1 1 calc R U . . .
C49 C 0.98924(11) 0.5027(2) 0.68339(10) 0.0232(7) Uani 1 1 d . . . . .
H49 H 0.992027 0.504507 0.651229 0.028 Uiso 1 1 calc R U . . .
C50 C 0.96052(11) 0.5853(2) 0.69743(10) 0.0206(7) Uani 1 1 d . . . . .
H50A H 0.928702 0.584004 0.682510 0.025 Uiso 1 1 calc R U . . .
H50B H 0.976433 0.642487 0.689148 0.025 Uiso 1 1 calc R U . . .
C51 C 1.00555(11) 0.5847(2) 0.76994(11) 0.0239(7) Uani 1 1 d . . . . .
H51A H 1.021835 0.642233 0.762867 0.029 Uiso 1 1 calc R U . . .
H51B H 1.002813 0.582224 0.801767 0.029 Uiso 1 1 calc R U . . .
C52 C 1.03444(11) 0.5029(3) 0.75527(11) 0.0273(7) Uani 1 1 d . . . . .
H52 H 1.066734 0.504901 0.770016 0.033 Uiso 1 1 calc R U . . .
C53 C 1.00950(11) 0.4149(2) 0.76784(12) 0.0273(8) Uani 1 1 d . . . . .
H53A H 1.006958 0.412865 0.799696 0.033 Uiso 1 1 calc R U . . .
H53B H 1.028255 0.361368 0.759238 0.033 Uiso 1 1 calc R U . . .
C54 C 1.03863(11) 0.5057(3) 0.70593(12) 0.0292(8) Uani 1 1 d . . . . .
H54A H 1.055054 0.562346 0.697730 0.035 Uiso 1 1 calc R U . . .
H54B H 1.057400 0.452797 0.696629 0.035 Uiso 1 1 calc R U . . .
C55 C 0.92880(10) 0.6665(2) 0.76266(10) 0.0210(7) Uani 1 1 d . . . . .
H55A H 0.928438 0.664321 0.794711 0.025 Uiso 1 1 calc R U . . .
H55B H 0.945945 0.722527 0.754788 0.025 Uiso 1 1 calc R U . . .
C56 C 0.86625(11) 0.7197(2) 0.70644(10) 0.0203(6) Uani 1 1 d . . . . .
C57 C 0.81395(11) 0.7057(2) 0.70001(10) 0.0185(6) Uani 1 1 d . . . . .
C58 C 0.78320(11) 0.7333(2) 0.66594(10) 0.0198(6) Uani 1 1 d . . . . .
H58 H 0.793392 0.767577 0.642017 0.024 Uiso 1 1 calc R U . . .
C59 C 0.73658(11) 0.7072(2) 0.66944(10) 0.0184(6) Uani 1 1 d . . . . .
C60 C 0.69493(11) 0.7190(2) 0.63791(11) 0.0209(7) Uani 1 1 d . . . . .
C61 C 0.66998(11) 0.6429(2) 0.69829(10) 0.0194(6) Uani 1 1 d . . . . .
C62 C 0.72175(11) 0.6577(2) 0.70492(10) 0.0192(6) Uani 1 1 d . . . . .
C63 C 0.75251(11) 0.6299(2) 0.73892(10) 0.0187(6) Uani 1 1 d . . . . .
H63 H 0.742316 0.596094 0.762973 0.022 Uiso 1 1 calc R U . . .
C64 C 0.79921(11) 0.6554(2) 0.73510(10) 0.0181(6) Uani 1 1 d . . . . .
C65 C 0.84121(11) 0.6376(2) 0.76513(10) 0.0201(7) Uani 1 1 d . . . . .
C66 C 0.60933(11) 0.6698(2) 0.63663(11) 0.0233(7) Uani 1 1 d . . . . .
H66A H 0.603513 0.723104 0.617332 0.028 Uiso 1 1 calc R U . . .
H66B H 0.586356 0.672563 0.659667 0.028 Uiso 1 1 calc R U . . .
C67 C 0.60076(11) 0.5820(2) 0.61026(10) 0.0204(6) Uani 1 1 d . . . . .
C68 C 0.61353(10) 0.4967(2) 0.63784(10) 0.0190(6) Uani 1 1 d . . . . .
H68A H 0.647456 0.498790 0.647324 0.023 Uiso 1 1 calc R U . . .
H68B H 0.594906 0.496596 0.664091 0.023 Uiso 1 1 calc R U . . .
C69 C 0.60336(10) 0.4090(2) 0.61193(10) 0.0195(6) Uani 1 1 d . . . . .
C70 C 0.63275(11) 0.4100(2) 0.57138(10) 0.0225(7) Uani 1 1 d . . . . .
H70A H 0.666832 0.411817 0.580304 0.027 Uiso 1 1 calc R U . . .
H70B H 0.626598 0.353456 0.554362 0.027 Uiso 1 1 calc R U . . .
C71 C 0.61980(12) 0.4937(2) 0.54321(10) 0.0256(7) Uani 1 1 d . . . . .
H71 H 0.639156 0.493497 0.517039 0.031 Uiso 1 1 calc R U . . .
C72 C 0.63025(11) 0.5809(2) 0.56948(10) 0.0232(7) Uani 1 1 d . . . . .
H72A H 0.622346 0.635162 0.551324 0.028 Uiso 1 1 calc R U . . .
H72B H 0.664339 0.583604 0.578323 0.028 Uiso 1 1 calc R U . . .
C73 C 0.54800(11) 0.5774(2) 0.59554(11) 0.0260(7) Uani 1 1 d . . . . .
H73A H 0.528595 0.577975 0.621278 0.031 Uiso 1 1 calc R U . . .
H73B H 0.539430 0.631659 0.577631 0.031 Uiso 1 1 calc R U . . .
C74 C 0.53758(11) 0.4905(3) 0.56916(11) 0.0282(8) Uani 1 1 d . . . . .
H74 H 0.503188 0.488280 0.560033 0.034 Uiso 1 1 calc R U . . .
C75 C 0.55072(11) 0.4064(2) 0.59703(11) 0.0243(7) Uani 1 1 d . . . . .
H75A H 0.544029 0.350112 0.579966 0.029 Uiso 1 1 calc R U . . .
H75B H 0.531230 0.405093 0.622711 0.029 Uiso 1 1 calc R U . . .
C76 C 0.56709(12) 0.4901(3) 0.52869(11) 0.0306(8) Uani 1 1 d . . . . .
H76A H 0.560356 0.434058 0.511498 0.037 Uiso 1 1 calc R U . . .
H76B H 0.558716 0.543703 0.510225 0.037 Uiso 1 1 calc R U . . .
C77 C 0.61412(11) 0.3248(2) 0.64000(11) 0.0227(7) Uani 1 1 d . . . . .
H77A H 0.592308 0.324046 0.664007 0.027 Uiso 1 1 calc R U . . .
H77B H 0.607643 0.269433 0.622187 0.027 Uiso 1 1 calc R U . . .
C78 C 0.69968(11) 0.2747(2) 0.63913(10) 0.0217(7) Uani 1 1 d . . . . .
C79 C 0.74243(11) 0.2857(2) 0.66940(10) 0.0203(7) Uani 1 1 d . . . . .
C80 C 0.78860(11) 0.2583(2) 0.66467(11) 0.0218(7) Uani 1 1 d . . . . .
H80 H 0.798002 0.225664 0.639939 0.026 Uiso 1 1 calc R U . . .
C81 C 0.82018(11) 0.2820(2) 0.69880(11) 0.0206(7) Uani 1 1 d . . . . .
C82 C 0.87265(11) 0.2687(2) 0.70369(11) 0.0232(7) Uani 1 1 d . . . . .
C83 C 0.84901(12) 0.3442(2) 0.76474(11) 0.0225(7) Uani 1 1 d . . . . .
C84 C 0.80644(11) 0.3296(2) 0.73507(10) 0.0197(6) Uani 1 1 d . . . . .
C85 C 0.76024(11) 0.3574(2) 0.73979(10) 0.0217(7) Uani 1 1 d . . . . .
H85 H 0.750806 0.390160 0.764456 0.026 Uiso 1 1 calc R U . . .
C86 C 0.72880(11) 0.3335(2) 0.70556(10) 0.0197(6) Uani 1 1 d . . . . .
C87 C 0.67710(11) 0.3522(2) 0.69968(10) 0.0210(7) Uani 1 1 d . . . . .
C88 C 0.93660(11) 0.3210(2) 0.75880(11) 0.0258(7) Uani 1 1 d . . . . .
H88A H 0.954985 0.268892 0.748071 0.031 Uiso 1 1 calc R U . . .
H88B H 0.937825 0.317573 0.790886 0.031 Uiso 1 1 calc R U . . .
N5 N 0.87997(9) 0.67264(18) 0.74463(8) 0.0191(5) Uani 1 1 d . . . . .
N6 N 0.65727(9) 0.67617(18) 0.65669(9) 0.0206(6) Uani 1 1 d . . . . .
N7 N 0.66296(9) 0.31991(18) 0.65858(9) 0.0206(6) Uani 1 1 d . . . . .
N8 N 0.88733(9) 0.31222(19) 0.74230(9) 0.0229(6) Uani 1 1 d . . . . .
O9 O 0.89193(8) 0.76246(16) 0.68389(8) 0.0259(5) Uani 1 1 d . . . . .
O10 O 0.69366(8) 0.75738(16) 0.60318(8) 0.0270(5) Uani 1 1 d . . . . .
O11 O 0.64308(8) 0.61213(16) 0.72372(7) 0.0247(5) Uani 1 1 d . . . . .
O12 O 0.84240(8) 0.60194(17) 0.80050(7) 0.0269(5) Uani 1 1 d . . . . .
O13 O 0.69639(8) 0.23491(17) 0.60475(8) 0.0279(5) Uani 1 1 d . . . . .
O14 O 0.89799(8) 0.22978(17) 0.67921(8) 0.0303(6) Uani 1 1 d . . . . .
O15 O 0.85096(8) 0.37451(17) 0.80125(8) 0.0295(5) Uani 1 1 d . . . . .
O16 O 0.65165(8) 0.38609(17) 0.72564(7) 0.0277(5) Uani 1 1 d . . . . .
C89 C 0.30906(13) 0.4929(2) 0.62474(13) 0.0323(8) Uani 1 1 d . . . . .
C90 C 0.35461(14) 0.4704(3) 0.65035(12) 0.0329(8) Uani 1 1 d . . . . .
H90A H 0.360954 0.403854 0.649793 0.040 Uiso 1 1 calc R U . . .
H90B H 0.353182 0.490385 0.680905 0.040 Uiso 1 1 calc R U . . .
C91 C 0.39263(13) 0.5232(3) 0.62750(12) 0.0317(8) Uani 1 1 d . . . . .
H91A H 0.423738 0.492554 0.631315 0.038 Uiso 1 1 calc R U . . .
H91B H 0.395501 0.586593 0.638580 0.038 Uiso 1 1 calc R U . . .
C92 C 0.37434(14) 0.5218(3) 0.57983(12) 0.0339(8) Uani 1 1 d . . . . .
H92A H 0.388685 0.571660 0.563261 0.041 Uiso 1 1 calc R U . . .
H92B H 0.381310 0.462578 0.566045 0.041 Uiso 1 1 calc R U . . .
C93 C 0.32150(14) 0.5358(3) 0.58219(12) 0.0355(9) Uani 1 1 d . . . . .
H93A H 0.313612 0.601763 0.581723 0.043 Uiso 1 1 calc R U . . .
H93B H 0.304134 0.505525 0.557476 0.043 Uiso 1 1 calc R U . . .
O17 O 0.26963(10) 0.48156(19) 0.63681(11) 0.0496(8) Uani 1 1 d . . . . .
C94 C 0.78378(12) 0.5126(2) 0.62192(11) 0.0268(7) Uani 1 1 d . . . . .
C95 C 0.83401(13) 0.4830(3) 0.63474(11) 0.0307(8) Uani 1 1 d . . . . .
H95A H 0.836047 0.415651 0.637339 0.037 Uiso 1 1 calc R U . . .
H95B H 0.844866 0.510723 0.662801 0.037 Uiso 1 1 calc R U . . .
C96 C 0.86380(12) 0.5174(2) 0.59807(11) 0.0285(8) Uani 1 1 d . . . . .
H96A H 0.896039 0.534202 0.609271 0.034 Uiso 1 1 calc R U . . .
H96B H 0.866162 0.470263 0.575247 0.034 Uiso 1 1 calc R U . . .
C97 C 0.83686(12) 0.6010(2) 0.58059(11) 0.0279(7) Uani 1 1 d . . . . .
H97A H 0.845090 0.615144 0.550534 0.033 Uiso 1 1 calc R U . . .
H97B H 0.843634 0.655208 0.599127 0.033 Uiso 1 1 calc R U . . .
C98 C 0.78492(12) 0.5721(2) 0.58207(11) 0.0272(7) Uani 1 1 d . . . . .
H98A H 0.764178 0.626101 0.584634 0.033 Uiso 1 1 calc R U . . .
H98B H 0.774646 0.537466 0.555670 0.033 Uiso 1 1 calc R U . . .
O18 O 0.74906(9) 0.49397(18) 0.64124(9) 0.0376(6) Uani 1 1 d . . . . .
C99 C 0.29844(12) 0.2698(3) 0.54540(11) 0.0287(8) Uani 1 1 d . . . . .
C100 C 0.26623(13) 0.3105(3) 0.50982(12) 0.0298(8) Uani 1 1 d . . . . .
H10C H 0.284847 0.337640 0.486811 0.036 Uiso 1 1 calc R U . . .
H10D H 0.245819 0.358461 0.521582 0.036 Uiso 1 1 calc R U . . .
C101 C 0.23659(13) 0.2304(3) 0.49210(12) 0.0317(8) Uani 1 1 d . . . . .
H10E H 0.226180 0.240284 0.461314 0.038 Uiso 1 1 calc R U . . .
H10F H 0.208484 0.220646 0.509261 0.038 Uiso 1 1 calc R U . . .
C102 C 0.27084(14) 0.1500(3) 0.49695(12) 0.0352(9) Uani 1 1 d . . . . .
H10G H 0.292631 0.148809 0.472916 0.042 Uiso 1 1 calc R U . . .
H10H H 0.253548 0.091195 0.497427 0.042 Uiso 1 1 calc R U . . .
C103 C 0.29780(13) 0.1677(3) 0.54044(12) 0.0328(8) Uani 1 1 d . . . . .
H10I H 0.281507 0.138684 0.564480 0.039 Uiso 1 1 calc R U . . .
H10J H 0.330371 0.143255 0.540212 0.039 Uiso 1 1 calc R U . . .
O19 O 0.32094(9) 0.3121(2) 0.57330(9) 0.0407(7) Uani 1 1 d . . . . .
C104 C 0.41781(12) 0.7788(2) 0.58789(12) 0.0290(8) Uani 1 1 d . . . . .
C105 C 0.44925(14) 0.7518(3) 0.55164(13) 0.0398(9) Uani 1 1 d . . . . .
H10K H 0.433600 0.765492 0.522909 0.048 Uiso 1 1 calc R U . . .
H10L H 0.456899 0.685842 0.553089 0.048 Uiso 1 1 calc R U . . .
C106 C 0.49365(14) 0.8094(3) 0.55937(14) 0.0425(10) Uani 1 1 d . . . . .
H10M H 0.490672 0.868338 0.543683 0.051 Uiso 1 1 calc R U . . .
H10N H 0.521805 0.776582 0.549748 0.051 Uiso 1 1 calc R U . . .
C107 C 0.49715(13) 0.8246(3) 0.60833(13) 0.0363(9) Uani 1 1 d . . . . .
H10O H 0.510237 0.770131 0.623787 0.044 Uiso 1 1 calc R U . . .
H10P H 0.517009 0.878385 0.616155 0.044 Uiso 1 1 calc R U . . .
C108 C 0.44594(12) 0.8407(3) 0.61841(12) 0.0333(8) Uani 1 1 d . . . . .
H10Q H 0.440650 0.824927 0.648974 0.040 Uiso 1 1 calc R U . . .
H10R H 0.437025 0.905382 0.613332 0.040 Uiso 1 1 calc R U . . .
O20 O 0.37746(9) 0.75330(19) 0.59202(9) 0.0380(6) Uani 1 1 d . . . . .
C109 C 0.34384(13) -0.0156(2) 0.60165(12) 0.0295(8) Uani 1 1 d . . . . .
C110 C 0.36274(13) 0.0251(3) 0.64420(13) 0.0374(9) Uani 1 1 d . . . . .
H11C H 0.363295 0.092688 0.642636 0.045 Uiso 1 1 calc R U . . .
H11D H 0.395120 0.002768 0.651826 0.045 Uiso 1 1 calc R U . . .
C111 C 0.32823(14) -0.0075(3) 0.67728(12) 0.0430(10) Uani 1 1 d . . . . .
H11E H 0.326856 0.036234 0.701679 0.052 Uiso 1 1 calc R U . . .
H11F H 0.337307 -0.068433 0.688890 0.052 Uiso 1 1 calc R U . . .
C112 C 0.28044(13) -0.0116(3) 0.65071(12) 0.0365(9) Uani 1 1 d . . . . .
H11G H 0.257856 -0.052476 0.664609 0.044 Uiso 1 1 calc R U . . .
H11H H 0.266215 0.049955 0.647221 0.044 Uiso 1 1 calc R U . . .
C113 C 0.29440(13) -0.0503(3) 0.60691(12) 0.0311(8) Uani 1 1 d . . . . .
H11I H 0.293763 -0.117938 0.607177 0.037 Uiso 1 1 calc R U . . .
H11J H 0.272637 -0.028080 0.583017 0.037 Uiso 1 1 calc R U . . .
O21 O 0.36470(10) -0.0189(2) 0.56830(9) 0.0411(7) Uani 1 1 d . . . . .
C114 C -0.10190(13) 0.0733(3) 0.41784(12) 0.0367(9) Uani 1 1 d . . . . .
C115 C -0.15299(14) 0.0816(3) 0.42781(15) 0.0445(10) Uani 1 1 d . . . . .
H11K H -0.171475 0.109301 0.403030 0.053 Uiso 1 1 calc R U . . .
H11L H -0.156456 0.120202 0.453790 0.053 Uiso 1 1 calc R U . . .
C116 C -0.16999(16) -0.0153(3) 0.43600(17) 0.0540(12) Uani 1 1 d . . . . .
H11M H -0.192236 -0.016079 0.459669 0.065 Uiso 1 1 calc R U . . .
H11N H -0.186085 -0.041071 0.409478 0.065 Uiso 1 1 calc R U . . .
C117 C -0.12656(15) -0.0682(3) 0.44848(17) 0.0509(12) Uani 1 1 d . . . . .
H11O H -0.130562 -0.133188 0.440037 0.061 Uiso 1 1 calc R U . . .
H11P H -0.119539 -0.064979 0.480213 0.061 Uiso 1 1 calc R U . . .
C118 C -0.08720(15) -0.0249(3) 0.42446(15) 0.0476(11) Uani 1 1 d . . . . .
H11Q H -0.056827 -0.028789 0.441783 0.057 Uiso 1 1 calc R U . . .
H11R H -0.083645 -0.055610 0.396229 0.057 Uiso 1 1 calc R U . . .
O22 O -0.07687(10) 0.1350(2) 0.40627(11) 0.0540(8) Uani 1 1 d . . . . .
C119 C 0.76717(13) 0.2923(3) 0.53704(13) 0.0348(9) Uani 1 1 d . . . . .
C120 C 0.72818(15) 0.3149(3) 0.50424(13) 0.0450(11) Uani 1 1 d . . . . .
H12A H 0.741082 0.339197 0.477361 0.054 Uiso 1 1 calc R U . . .
H12B H 0.706572 0.360963 0.515858 0.054 Uiso 1 1 calc R U . . .
C121 C 0.70266(14) 0.2256(4) 0.49545(13) 0.0480(12) Uani 1 1 d . . . . .
H12C H 0.686464 0.225183 0.466211 0.058 Uiso 1 1 calc R U . . .
H12D H 0.679212 0.213572 0.517424 0.058 Uiso 1 1 calc R U . . .
C122 C 0.74302(14) 0.1555(3) 0.49866(12) 0.0366(9) Uani 1 1 d . . . . .
H12E H 0.730985 0.093692 0.505167 0.044 Uiso 1 1 calc R U . . .
H12F H 0.759806 0.153008 0.471356 0.044 Uiso 1 1 calc R U . . .
C123 C 0.77532(13) 0.1912(3) 0.53598(12) 0.0318(8) Uani 1 1 d . . . . .
H12G H 0.767223 0.162832 0.563747 0.038 Uiso 1 1 calc R U . . .
H12H H 0.808807 0.177601 0.530890 0.038 Uiso 1 1 calc R U . . .
O23 O 0.78899(12) 0.3453(2) 0.56094(11) 0.0571(9) Uani 1 1 d . . . . .
C124 C 1.02436(13) 0.6254(3) 0.90162(13) 0.0316(8) Uani 1 1 d . . . . .
C125 C 1.04651(14) 0.6406(3) 0.94653(13) 0.0382(9) Uani 1 1 d . . . . .
H12I H 1.077467 0.609305 0.950042 0.046 Uiso 1 1 calc R U . . .
H12J H 1.025687 0.617470 0.968850 0.046 Uiso 1 1 calc R U . . .
C126 C 1.05259(14) 0.7448(3) 0.95027(13) 0.0390(9) Uani 1 1 d . . . . .
H12K H 1.024213 0.773710 0.961731 0.047 Uiso 1 1 calc R U . . .
H12L H 1.080564 0.760686 0.969415 0.047 Uiso 1 1 calc R U . . .
C127 C 1.05931(13) 0.7747(3) 0.90358(13) 0.0360(9) Uani 1 1 d . . . . .
H12M H 1.050446 0.839671 0.899374 0.043 Uiso 1 1 calc R U . . .
H12N H 1.092601 0.766551 0.896087 0.043 Uiso 1 1 calc R U . . .
C128 C 1.02683(13) 0.7131(3) 0.87597(12) 0.0304(8) Uani 1 1 d . . . . .
H12O H 0.995074 0.740907 0.871437 0.036 Uiso 1 1 calc R U . . .
H12P H 1.039920 0.701831 0.847352 0.036 Uiso 1 1 calc R U . . .
O24 O 1.00718(11) 0.55398(19) 0.88811(10) 0.0461(7) Uani 1 1 d . . . . .
C129 C 0.91251(12) 0.6016(3) 0.93786(12) 0.0307(8) Uani 1 1 d . . . . .
C130 C 0.88475(19) 0.5642(3) 0.89948(15) 0.0532(12) Uani 1 1 d . . . . .
H13A H 0.901575 0.574607 0.872609 0.064 Uiso 1 1 calc R U . . .
H13B H 0.853298 0.593684 0.896313 0.064 Uiso 1 1 calc R U . . .
C131 C 0.87978(16) 0.4627(3) 0.90819(15) 0.0465(11) Uani 1 1 d . . . . .
H13C H 0.848906 0.439543 0.896266 0.056 Uiso 1 1 calc R U . . .
H13D H 0.905386 0.427684 0.895186 0.056 Uiso 1 1 calc R U . . .
C132 C 0.88331(19) 0.4554(4) 0.95676(16) 0.0607(14) Uani 1 1 d . . . . .
H13E H 0.894798 0.394101 0.965943 0.073 Uiso 1 1 calc R U . . .
H13F H 0.852139 0.466177 0.968888 0.073 Uiso 1 1 calc R U . . .
C133 C 0.91824(18) 0.5286(3) 0.97177(15) 0.0551(13) Uani 1 1 d . . . . .
H13G H 0.910771 0.552396 1.000639 0.066 Uiso 1 1 calc R U . . .
H13H H 0.950920 0.504336 0.973410 0.066 Uiso 1 1 calc R U . . .
O25 O 0.92880(10) 0.67877(19) 0.94125(9) 0.0396(6) Uani 1 1 d . . . . .
C134 C -0.02341(19) 0.2275(5) 0.5955(2) 0.0291(16) Uani 0.860(7) 1 d D . P A 1
C135 C -0.05487(19) 0.3061(5) 0.58131(18) 0.0306(14) Uani 0.860(7) 1 d D . P A 1
H13I H -0.040338 0.342235 0.558394 0.037 Uiso 0.860(7) 1 calc R U P A 1
H13J H -0.060621 0.346843 0.606095 0.037 Uiso 0.860(7) 1 calc R U P A 1
C136 C -0.10052(16) 0.2625(3) 0.56401(18) 0.0380(12) Uani 0.860(7) 1 d D . P A 1
H13K H -0.122892 0.255549 0.587365 0.046 Uiso 0.860(7) 1 calc R U P A 1
H13L H -0.115661 0.299857 0.540411 0.046 Uiso 0.860(7) 1 calc R U P A 1
C137 C -0.0862(4) 0.1703(5) 0.5472(5) 0.0397(19) Uani 0.860(7) 1 d D . P A 1
H13M H -0.073808 0.175474 0.517874 0.048 Uiso 0.860(7) 1 calc R U P A 1
H13N H -0.113072 0.127032 0.546124 0.048 Uiso 0.860(7) 1 calc R U P A 1
C138 C -0.04717(19) 0.1403(4) 0.5809(2) 0.0328(16) Uani 0.860(7) 1 d D . P A 1
H13O H -0.060962 0.108616 0.605596 0.039 Uiso 0.860(7) 1 calc R U P A 1
H13P H -0.024430 0.098731 0.567636 0.039 Uiso 0.860(7) 1 calc R U P A 1
O26 O 0.01401(11) 0.2334(3) 0.61559(12) 0.0498(11) Uani 0.860(7) 1 d D . P A 1
C139 C -0.0808(19) 0.1607(18) 0.547(2) 0.031(6) Uani 0.140(7) 1 d D U P A 2
C140 C -0.0853(9) 0.2616(15) 0.5408(9) 0.031(5) Uani 0.140(7) 1 d D U P A 2
H14A H -0.116844 0.283191 0.548561 0.037 Uiso 0.140(7) 1 calc R U P A 2
H14B H -0.080670 0.277713 0.510164 0.037 Uiso 0.140(7) 1 calc R U P A 2
C141 C -0.0471(12) 0.304(2) 0.5702(12) 0.031(6) Uani 0.140(7) 1 d D U P A 2
H14C H -0.028991 0.348502 0.553817 0.037 Uiso 0.140(7) 1 calc R U P A 2
H14D H -0.061597 0.336199 0.594336 0.037 Uiso 0.140(7) 1 calc R U P A 2
C142 C -0.0147(13) 0.230(3) 0.5881(15) 0.031(6) Uani 0.140(7) 1 d D U P A 2
H14E H -0.011914 0.233700 0.620202 0.037 Uiso 0.140(7) 1 calc R U P A 2
H14F H 0.017166 0.237584 0.576901 0.037 Uiso 0.140(7) 1 calc R U P A 2
C143 C -0.0363(11) 0.139(2) 0.5735(14) 0.032(6) Uani 0.140(7) 1 d D U P A 2
H14G H -0.014214 0.105201 0.555604 0.039 Uiso 0.140(7) 1 calc R U P A 2
H14H H -0.043223 0.101230 0.598945 0.039 Uiso 0.140(7) 1 calc R U P A 2
O27 O -0.1057(6) 0.1061(12) 0.5289(6) 0.037(5) Uani 0.140(7) 1 d D U P A 2
C144 C 0.8105(2) -0.0156(4) 0.5898(2) 0.0315(14) Uani 0.815(7) 1 d D . P B 1
C145 C 0.8410(2) 0.0102(6) 0.6296(2) 0.0403(17) Uani 0.815(7) 1 d D . P B 1
H14I H 0.850245 0.075351 0.628478 0.048 Uiso 0.815(7) 1 calc R U P B 1
H14J H 0.870027 -0.027692 0.631788 0.048 Uiso 0.815(7) 1 calc R U P B 1
C146 C 0.8108(2) -0.0075(4) 0.66802(17) 0.0368(13) Uani 0.815(7) 1 d D . P B 1
H14K H 0.818798 0.035905 0.691920 0.044 Uiso 0.815(7) 1 calc R U P B 1
H14L H 0.815350 -0.070682 0.678961 0.044 Uiso 0.815(7) 1 calc R U P B 1
C147 C 0.7602(2) 0.0070(4) 0.64983(17) 0.0338(13) Uani 0.815(7) 1 d D . P B 1
H14M H 0.751543 0.072542 0.650609 0.041 Uiso 0.815(7) 1 calc R U P B 1
H14N H 0.737640 -0.028180 0.666700 0.041 Uiso 0.815(7) 1 calc R U P B 1
C148 C 0.7600(2) -0.0277(7) 0.6028(2) 0.0308(15) Uani 0.815(7) 1 d D . P B 1
H14O H 0.750495 -0.092835 0.601084 0.037 Uiso 0.815(7) 1 calc R U P B 1
H14P H 0.737898 0.008544 0.583686 0.037 Uiso 0.815(7) 1 calc R U P B 1
O28 O 0.82412(13) -0.0241(3) 0.55354(11) 0.0506(12) Uani 0.815(7) 1 d D . P B 1
C149 C 0.7818(7) -0.0170(16) 0.6541(6) 0.026(4) Uani 0.185(7) 1 d D U P B 2
C150 C 0.7727(9) -0.033(4) 0.6056(8) 0.031(5) Uani 0.185(7) 1 d D U P B 2
H15A H 0.753757 -0.088934 0.600142 0.038 Uiso 0.185(7) 1 calc R U P B 2
H15B H 0.755655 0.019639 0.591869 0.038 Uiso 0.185(7) 1 calc R U P B 2
C151 C 0.8213(9) -0.043(2) 0.5877(8) 0.034(5) Uani 0.185(7) 1 d D U P B 2
H15C H 0.821537 -0.019482 0.557649 0.040 Uiso 0.185(7) 1 calc R U P B 2
H15D H 0.831424 -0.107771 0.588025 0.040 Uiso 0.185(7) 1 calc R U P B 2
C152 C 0.8536(9) 0.014(2) 0.6185(8) 0.032(5) Uani 0.185(7) 1 d D U P B 2
H15E H 0.886862 -0.005691 0.617706 0.039 Uiso 0.185(7) 1 calc R U P B 2
H15F H 0.851545 0.080108 0.610787 0.039 Uiso 0.185(7) 1 calc R U P B 2
C153 C 0.8343(7) -0.0030(17) 0.6632(7) 0.028(4) Uani 0.185(7) 1 d D U P B 2
H15G H 0.848967 -0.058018 0.676798 0.034 Uiso 0.185(7) 1 calc R U P B 2
H15H H 0.840358 0.050048 0.682597 0.034 Uiso 0.185(7) 1 calc R U P B 2
O29 O 0.7523(5) -0.0145(11) 0.6805(5) 0.042(5) Uani 0.185(7) 1 d D U P B 2
C154 C 0.0221(4) 0.2534(8) 0.4655(3) 0.037(3) Uani 0.521(8) 1 d . U P C 1
C155 C 0.0285(6) 0.1531(10) 0.4757(7) 0.059(5) Uani 0.521(8) 1 d . U P C 1
H15I H -0.002310 0.123497 0.480116 0.071 Uiso 0.521(8) 1 calc R U P C 1
H15J H 0.049508 0.144296 0.502015 0.071 Uiso 0.521(8) 1 calc R U P C 1
C156 C 0.0535(10) 0.1102(19) 0.4310(6) 0.051(4) Uani 0.521(8) 1 d . U P C 1
H15K H 0.072951 0.055326 0.437861 0.061 Uiso 0.521(8) 1 calc R U P C 1
H15L H 0.029665 0.096202 0.407305 0.061 Uiso 0.521(8) 1 calc R U P C 1
C157 C 0.0814(5) 0.1875(11) 0.4217(6) 0.056(4) Uani 0.521(8) 1 d . U P C 1
H15M H 0.096125 0.181352 0.393461 0.067 Uiso 0.521(8) 1 calc R U P C 1
H15N H 0.106140 0.199307 0.444874 0.067 Uiso 0.521(8) 1 calc R U P C 1
C158 C 0.0406(6) 0.2653(13) 0.4202(4) 0.060(4) Uani 0.521(8) 1 d . U P C 1
H15O H 0.053864 0.327142 0.416185 0.072 Uiso 0.521(8) 1 calc R U P C 1
H15P H 0.015764 0.253064 0.397186 0.072 Uiso 0.521(8) 1 calc R U P C 1
O30 O 0.0031(3) 0.3084(5) 0.4883(2) 0.071(3) Uani 0.521(8) 1 d . U P C 1
C159 C 0.0257(9) 0.1213(13) 0.4701(9) 0.056(3) Uani 0.479(8) 1 d . U P C 2
C160 C 0.0537(11) 0.111(2) 0.4385(8) 0.057(3) Uani 0.479(8) 1 d . U P C 2
H16A H 0.037663 0.071398 0.416189 0.069 Uiso 0.479(8) 1 calc R U P C 2
H16B H 0.082339 0.077926 0.449846 0.069 Uiso 0.479(8) 1 calc R U P C 2
C161 C 0.0696(7) 0.2015(14) 0.4161(8) 0.061(3) Uani 0.479(8) 1 d . U P C 2
H16C H 0.103895 0.212319 0.421533 0.073 Uiso 0.479(8) 1 calc R U P C 2
H16D H 0.062023 0.199903 0.384451 0.073 Uiso 0.479(8) 1 calc R U P C 2
C162 C 0.0438(7) 0.2660(13) 0.4357(6) 0.062(3) Uani 0.479(8) 1 d . U P C 2
H16E H 0.017830 0.287726 0.415483 0.074 Uiso 0.479(8) 1 calc R U P C 2
H16F H 0.063995 0.318820 0.444248 0.074 Uiso 0.479(8) 1 calc R U P C 2
C163 C 0.0234(6) 0.2225(12) 0.4760(6) 0.060(3) Uani 0.479(8) 1 d . U P C 2
H16G H 0.042148 0.241104 0.502502 0.071 Uiso 0.479(8) 1 calc R U P C 2
H16H H -0.009745 0.242288 0.478709 0.071 Uiso 0.479(8) 1 calc R U P C 2
O31 O 0.0064(2) 0.0638(5) 0.4894(2) 0.060(2) Uani 0.479(8) 1 d . U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C11 C1 C2 110.6(2) . . ?
C11 C1 C7 108.2(3) . . ?
C2 C1 C7 108.6(3) . . ?
C11 C1 C6 111.8(3) . . ?
C2 C1 C6 108.4(3) . . ?
C7 C1 C6 109.2(3) . . ?
C3 C2 C1 111.3(2) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C44 C3 C2 110.2(2) . . ?
C44 C3 C9 107.7(3) . . ?
C2 C3 C9 108.3(3) . . ?
C44 C3 C4 112.6(3) . . ?
C2 C3 C4 108.7(2) . . ?
C9 C3 C4 109.3(2) . . ?
C5 C4 C3 109.7(3) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 109.4(2) . . ?
C4 C5 C10 109.8(3) . . ?
C6 C5 C10 109.7(3) . . ?
C4 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C10 C5 H5 109.3 . . ?
C5 C6 C1 110.0(3) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C1 110.1(3) . . ?
C8 C7 H7A 109.6 . . ?
C1 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C10 109.9(3) . . ?
C7 C8 C9 109.1(3) . . ?
C10 C8 C9 109.4(3) . . ?
C7 C8 H8 109.5 . . ?
C10 C8 H8 109.5 . . ?
C9 C8 H8 109.5 . . ?
C8 C9 C3 110.2(3) . . ?
C8 C9 H9A 109.6 . . ?
C3 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C3 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C8 C10 C5 109.4(3) . . ?
C8 C10 H10A 109.8 . . ?
C5 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C1 112.7(3) . . ?
N1 C11 H11A 109.0 . . ?
C1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
C1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O1 C12 N1 125.7(3) . . ?
O1 C12 C13 128.3(3) . . ?
N1 C12 C13 106.0(3) . . ?
C14 C13 C20 122.9(3) . . ?
C14 C13 C12 129.3(3) . . ?
C20 C13 C12 107.7(3) . . ?
C15 C14 C13 114.9(3) . . ?
C15 C14 H14 122.6 . . ?
C13 C14 H14 122.6 . . ?
C14 C15 C18 122.1(3) . . ?
C14 C15 C16 130.2(3) . . ?
C18 C15 C16 107.7(3) . . ?
O2 C16 N2 126.0(3) . . ?
O2 C16 C15 127.8(3) . . ?
N2 C16 C15 106.2(3) . . ?
O3 C17 N2 125.9(3) . . ?
O3 C17 C18 127.7(3) . . ?
N2 C17 C18 106.4(3) . . ?
C19 C18 C15 123.2(3) . . ?
C19 C18 C17 129.0(3) . . ?
C15 C18 C17 107.8(3) . . ?
C18 C19 C20 114.5(3) . . ?
C18 C19 H19 122.8 . . ?
C20 C19 H19 122.8 . . ?
C19 C20 C13 122.4(3) . . ?
C19 C20 C21 129.3(3) . . ?
C13 C20 C21 108.3(3) . . ?
O4 C21 N1 125.6(3) . . ?
O4 C21 C20 128.7(3) . . ?
N1 C21 C20 105.8(3) . . ?
N2 C22 C23 114.7(3) . . ?
N2 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N2 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 110.6(3) . . ?
C22 C23 C28 111.9(3) . . ?
C24 C23 C28 108.7(3) . . ?
C22 C23 C29 107.9(3) . . ?
C24 C23 C29 109.0(3) . . ?
C28 C23 C29 108.7(3) . . ?
C23 C24 C25 111.1(2) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C33 C25 C24 110.5(2) . . ?
C33 C25 C26 112.2(3) . . ?
C24 C25 C26 108.2(2) . . ?
C33 C25 C31 107.9(3) . . ?
C24 C25 C31 109.2(3) . . ?
C26 C25 C31 108.6(3) . . ?
C27 C26 C25 110.2(3) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C32 C27 C28 110.1(3) . . ?
C32 C27 C26 109.5(3) . . ?
C28 C27 C26 109.2(3) . . ?
C32 C27 H27 109.3 . . ?
C28 C27 H27 109.3 . . ?
C26 C27 H27 109.3 . . ?
C27 C28 C23 109.8(3) . . ?
C27 C28 H28A 109.7 . . ?
C23 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C23 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C23 110.5(3) . . ?
C30 C29 H29A 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 109.5(3) . . ?
C29 C30 C32 109.4(3) . . ?
C31 C30 C32 109.1(3) . . ?
C29 C30 H30 109.6 . . ?
C31 C30 H30 109.6 . . ?
C32 C30 H30 109.6 . . ?
C30 C31 C25 110.3(3) . . ?
C30 C31 H31A 109.6 . . ?
C25 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C25 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C27 C32 C30 109.3(3) . . ?
C27 C32 H32A 109.8 . . ?
C30 C32 H32A 109.8 . . ?
C27 C32 H32B 109.8 . . ?
C30 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N3 C33 C25 113.4(3) . . ?
N3 C33 H33A 108.9 . . ?
C25 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
C25 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
O5 C34 N3 125.7(3) . . ?
O5 C34 C35 128.4(3) . . ?
N3 C34 C35 105.9(3) . . ?
C36 C35 C42 122.3(3) . . ?
C36 C35 C34 129.7(3) . . ?
C42 C35 C34 108.0(3) . . ?
C37 C36 C35 114.7(3) . . ?
C37 C36 H36 122.7 . . ?
C35 C36 H36 122.7 . . ?
C36 C37 C40 123.0(3) . . ?
C36 C37 C38 129.4(3) . . ?
C40 C37 C38 107.6(3) . . ?
O6 C38 N4 125.8(3) . . ?
O6 C38 C37 127.8(3) . . ?
N4 C38 C37 106.4(2) . . ?
O7 C39 N4 125.7(3) . . ?
O7 C39 C40 128.4(3) . . ?
N4 C39 C40 105.9(3) . . ?
C37 C40 C41 122.4(3) . . ?
C37 C40 C39 108.3(3) . . ?
C41 C40 C39 129.2(3) . . ?
C42 C41 C40 114.6(3) . . ?
C42 C41 H41 122.7 . . ?
C40 C41 H41 122.7 . . ?
C41 C42 C35 123.0(3) . . ?
C41 C42 C43 129.2(3) . . ?
C35 C42 C43 107.8(3) . . ?
O8 C43 N3 126.2(3) . . ?
O8 C43 C42 127.7(3) . . ?
N3 C43 C42 106.1(2) . . ?
N4 C44 C3 114.6(3) . . ?
N4 C44 H44A 108.6 . . ?
C3 C44 H44A 108.6 . . ?
N4 C44 H44B 108.6 . . ?
C3 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C55 C45 C46 111.1(2) . . ?
C55 C45 C51 107.8(3) . . ?
C46 C45 C51 108.4(3) . . ?
C55 C45 C50 111.5(3) . . ?
C46 C45 C50 108.8(3) . . ?
C51 C45 C50 109.3(2) . . ?
C12 N1 C21 112.0(3) . . ?
C12 N1 C11 124.4(3) . . ?
C21 N1 C11 123.7(3) . . ?
C16 N2 C17 111.7(3) . . ?
C16 N2 C22 124.8(3) . . ?
C17 N2 C22 122.9(3) . . ?
C43 N3 C34 111.9(2) . . ?
C43 N3 C33 123.4(2) . . ?
C34 N3 C33 124.7(3) . . ?
C39 N4 C38 111.5(2) . . ?
C39 N4 C44 123.5(3) . . ?
C38 N4 C44 124.6(2) . . ?
C47 C46 C45 110.8(2) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C88 C47 C46 111.1(3) . . ?
C88 C47 C48 111.2(3) . . ?
C46 C47 C48 108.6(3) . . ?
C88 C47 C53 107.9(3) . . ?
C46 C47 C53 108.7(3) . . ?
C48 C47 C53 109.2(3) . . ?
C49 C48 C47 110.0(3) . . ?
C49 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C54 C49 C50 109.6(3) . . ?
C54 C49 C48 109.6(3) . . ?
C50 C49 C48 109.5(2) . . ?
C54 C49 H49 109.4 . . ?
C50 C49 H49 109.4 . . ?
C48 C49 H49 109.4 . . ?
C49 C50 C45 109.8(3) . . ?
C49 C50 H50A 109.7 . . ?
C45 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C45 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C52 C51 C45 110.0(3) . . ?
C52 C51 H51A 109.7 . . ?
C45 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C45 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C53 C52 C51 108.8(3) . . ?
C53 C52 C54 109.6(3) . . ?
C51 C52 C54 110.1(3) . . ?
C53 C52 H52 109.5 . . ?
C51 C52 H52 109.5 . . ?
C54 C52 H52 109.5 . . ?
C52 C53 C47 110.1(3) . . ?
C52 C53 H53A 109.6 . . ?
C47 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C47 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
C49 C54 C52 109.5(3) . . ?
C49 C54 H54A 109.8 . . ?
C52 C54 H54A 109.8 . . ?
C49 C54 H54B 109.8 . . ?
C52 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
N5 C55 C45 114.1(3) . . ?
N5 C55 H55A 108.7 . . ?
C45 C55 H55A 108.7 . . ?
N5 C55 H55B 108.7 . . ?
C45 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
O9 C56 N5 126.2(3) . . ?
O9 C56 C57 128.1(3) . . ?
N5 C56 C57 105.8(3) . . ?
C58 C57 C64 122.7(3) . . ?
C58 C57 C56 129.5(3) . . ?
C64 C57 C56 107.8(3) . . ?
C59 C58 C57 115.0(3) . . ?
C59 C58 H58 122.5 . . ?
C57 C58 H58 122.5 . . ?
C58 C59 C62 122.2(3) . . ?
C58 C59 C60 129.7(3) . . ?
C62 C59 C60 108.0(3) . . ?
O10 C60 N6 126.3(3) . . ?
O10 C60 C59 127.9(3) . . ?
N6 C60 C59 105.8(3) . . ?
O11 C61 N6 125.7(3) . . ?
O11 C61 C62 128.1(3) . . ?
N6 C61 C62 106.2(3) . . ?
C63 C62 C59 122.8(3) . . ?
C63 C62 C61 129.5(3) . . ?
C59 C62 C61 107.7(3) . . ?
C64 C63 C62 114.9(3) . . ?
C64 C63 H63 122.6 . . ?
C62 C63 H63 122.6 . . ?
C63 C64 C57 122.4(3) . . ?
C63 C64 C65 129.3(3) . . ?
C57 C64 C65 108.2(3) . . ?
O12 C65 N5 125.7(3) . . ?
O12 C65 C64 128.3(3) . . ?
N5 C65 C64 106.0(3) . . ?
N6 C66 C67 113.3(3) . . ?
N6 C66 H66A 108.9 . . ?
C67 C66 H66A 108.9 . . ?
N6 C66 H66B 108.9 . . ?
C67 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 C73 108.5(3) . . ?
C66 C67 C68 111.0(3) . . ?
C73 C67 C68 108.8(3) . . ?
C66 C67 C72 111.3(3) . . ?
C73 C67 C72 108.5(3) . . ?
C68 C67 C72 108.6(3) . . ?
C69 C68 C67 110.9(2) . . ?
C69 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C77 C69 C68 110.7(3) . . ?
C77 C69 C75 108.1(3) . . ?
C68 C69 C75 109.2(3) . . ?
C77 C69 C70 111.6(3) . . ?
C68 C69 C70 108.8(3) . . ?
C75 C69 C70 108.4(3) . . ?
C71 C70 C69 110.2(3) . . ?
C71 C70 H70A 109.6 . . ?
C69 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C70 109.3(3) . . ?
C72 C71 C76 109.8(3) . . ?
C70 C71 C76 109.7(3) . . ?
C72 C71 H71 109.3 . . ?
C70 C71 H71 109.3 . . ?
C76 C71 H71 109.3 . . ?
C71 C72 C67 110.0(3) . . ?
C71 C72 H72A 109.7 . . ?
C67 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
C67 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C67 110.5(3) . . ?
C74 C73 H73A 109.6 . . ?
C67 C73 H73A 109.6 . . ?
C74 C73 H73B 109.6 . . ?
C67 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 C75 109.5(3) . . ?
C73 C74 C76 109.7(3) . . ?
C75 C74 C76 109.0(3) . . ?
C73 C74 H74 109.5 . . ?
C75 C74 H74 109.5 . . ?
C76 C74 H74 109.5 . . ?
C74 C75 C69 110.5(3) . . ?
C74 C75 H75A 109.6 . . ?
C69 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
C69 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C71 C76 C74 109.0(3) . . ?
C71 C76 H76A 109.9 . . ?
C74 C76 H76A 109.9 . . ?
C71 C76 H76B 109.9 . . ?
C74 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
N7 C77 C69 114.5(3) . . ?
N7 C77 H77A 108.6 . . ?
C69 C77 H77A 108.6 . . ?
N7 C77 H77B 108.6 . . ?
C69 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
O13 C78 N7 125.5(3) . . ?
O13 C78 C79 128.3(3) . . ?
N7 C78 C79 106.1(3) . . ?
C80 C79 C86 122.4(3) . . ?
C80 C79 C78 129.8(3) . . ?
C86 C79 C78 107.7(3) . . ?
C79 C80 C81 114.9(3) . . ?
C79 C80 H80 122.5 . . ?
C81 C80 H80 122.5 . . ?
C80 C81 C84 122.6(3) . . ?
C80 C81 C82 129.7(3) . . ?
C84 C81 C82 107.6(3) . . ?
O14 C82 N8 126.0(3) . . ?
O14 C82 C81 128.0(3) . . ?
N8 C82 C81 106.0(3) . . ?
O15 C83 N8 125.9(3) . . ?
O15 C83 C84 128.3(3) . . ?
N8 C83 C84 105.8(3) . . ?
C85 C84 C81 122.5(3) . . ?
C85 C84 C83 129.2(3) . . ?
C81 C84 C83 108.3(3) . . ?
C84 C85 C86 114.6(3) . . ?
C84 C85 H85 122.7 . . ?
C86 C85 H85 122.7 . . ?
C79 C86 C85 122.9(3) . . ?
C79 C86 C87 108.0(3) . . ?
C85 C86 C87 129.2(3) . . ?
O16 C87 N7 126.1(3) . . ?
O16 C87 C86 127.6(3) . . ?
N7 C87 C86 106.3(3) . . ?
N8 C88 C47 113.2(3) . . ?
N8 C88 H88A 108.9 . . ?
C47 C88 H88A 108.9 . . ?
N8 C88 H88B 108.9 . . ?
C47 C88 H88B 108.9 . . ?
H88A C88 H88B 107.8 . . ?
C65 N5 C56 111.9(3) . . ?
C65 N5 C55 123.7(3) . . ?
C56 N5 C55 124.3(3) . . ?
C60 N6 C61 111.9(3) . . ?
C60 N6 C66 124.6(3) . . ?
C61 N6 C66 123.5(3) . . ?
C87 N7 C78 111.6(3) . . ?
C87 N7 C77 123.9(3) . . ?
C78 N7 C77 124.2(3) . . ?
C82 N8 C83 111.8(3) . . ?
C82 N8 C88 124.9(3) . . ?
C83 N8 C88 123.3(3) . . ?
O17 C89 C90 125.8(4) . . ?
O17 C89 C93 125.9(4) . . ?
C90 C89 C93 108.2(3) . . ?
C89 C90 C91 104.5(3) . . ?
C89 C90 H90A 110.8 . . ?
C91 C90 H90A 110.8 . . ?
C89 C90 H90B 110.8 . . ?
C91 C90 H90B 110.8 . . ?
H90A C90 H90B 108.9 . . ?
C90 C91 C92 103.0(3) . . ?
C90 C91 H91A 111.2 . . ?
C92 C91 H91A 111.2 . . ?
C90 C91 H91B 111.2 . . ?
C92 C91 H91B 111.2 . . ?
H91A C91 H91B 109.1 . . ?
C93 C92 C91 103.6(3) . . ?
C93 C92 H92A 111.0 . . ?
C91 C92 H92A 111.0 . . ?
C93 C92 H92B 111.0 . . ?
C91 C92 H92B 111.0 . . ?
H92A C92 H92B 109.0 . . ?
C89 C93 C92 105.2(3) . . ?
C89 C93 H93A 110.7 . . ?
C92 C93 H93A 110.7 . . ?
C89 C93 H93B 110.7 . . ?
C92 C93 H93B 110.7 . . ?
H93A C93 H93B 108.8 . . ?
O18 C94 C98 125.8(3) . . ?
O18 C94 C95 125.7(3) . . ?
C98 C94 C95 108.4(3) . . ?
C94 C95 C96 105.1(3) . . ?
C94 C95 H95A 110.7 . . ?
C96 C95 H95A 110.7 . . ?
C94 C95 H95B 110.7 . . ?
C96 C95 H95B 110.7 . . ?
H95A C95 H95B 108.8 . . ?
C97 C96 C95 103.8(3) . . ?
C97 C96 H96A 111.0 . . ?
C95 C96 H96A 111.0 . . ?
C97 C96 H96B 111.0 . . ?
C95 C96 H96B 111.0 . . ?
H96A C96 H96B 109.0 . . ?
C96 C97 C98 103.3(3) . . ?
C96 C97 H97A 111.1 . . ?
C98 C97 H97A 111.1 . . ?
C96 C97 H97B 111.1 . . ?
C98 C97 H97B 111.1 . . ?
H97A C97 H97B 109.1 . . ?
C94 C98 C97 104.3(3) . . ?
C94 C98 H98A 110.9 . . ?
C97 C98 H98A 110.9 . . ?
C94 C98 H98B 110.9 . . ?
C97 C98 H98B 110.9 . . ?
H98A C98 H98B 108.9 . . ?
O19 C99 C103 125.6(3) . . ?
O19 C99 C100 126.0(4) . . ?
C103 C99 C100 108.3(3) . . ?
C99 C100 C101 104.9(3) . . ?
C99 C100 H10C 110.8 . . ?
C101 C100 H10C 110.8 . . ?
C99 C100 H10D 110.8 . . ?
C101 C100 H10D 110.8 . . ?
H10C C100 H10D 108.8 . . ?
C100 C101 C102 102.8(3) . . ?
C100 C101 H10E 111.2 . . ?
C102 C101 H10E 111.2 . . ?
C100 C101 H10F 111.2 . . ?
C102 C101 H10F 111.2 . . ?
H10E C101 H10F 109.1 . . ?
C101 C102 C103 103.9(3) . . ?
C101 C102 H10G 111.0 . . ?
C103 C102 H10G 111.0 . . ?
C101 C102 H10H 111.0 . . ?
C103 C102 H10H 111.0 . . ?
H10G C102 H10H 109.0 . . ?
C99 C103 C102 105.1(3) . . ?
C99 C103 H10I 110.7 . . ?
C102 C103 H10I 110.7 . . ?
C99 C103 H10J 110.7 . . ?
C102 C103 H10J 110.7 . . ?
H10I C103 H10J 108.8 . . ?
O20 C104 C108 126.0(3) . . ?
O20 C104 C105 126.1(4) . . ?
C108 C104 C105 107.8(3) . . ?
C104 C105 C106 104.7(3) . . ?
C104 C105 H10K 110.8 . . ?
C106 C105 H10K 110.8 . . ?
C104 C105 H10L 110.8 . . ?
C106 C105 H10L 110.8 . . ?
H10K C105 H10L 108.9 . . ?
C105 C106 C107 104.2(3) . . ?
C105 C106 H10M 110.9 . . ?
C107 C106 H10M 110.9 . . ?
C105 C106 H10N 110.9 . . ?
C107 C106 H10N 110.9 . . ?
H10M C106 H10N 108.9 . . ?
C108 C107 C106 102.3(3) . . ?
C108 C107 H10O 111.3 . . ?
C106 C107 H10O 111.3 . . ?
C108 C107 H10P 111.3 . . ?
C106 C107 H10P 111.3 . . ?
H10O C107 H10P 109.2 . . ?
C104 C108 C107 105.0(3) . . ?
C104 C108 H10Q 110.8 . . ?
C107 C108 H10Q 110.8 . . ?
C104 C108 H10R 110.8 . . ?
C107 C108 H10R 110.8 . . ?
H10Q C108 H10R 108.8 . . ?
O21 C109 C113 125.1(4) . . ?
O21 C109 C110 125.8(3) . . ?
C113 C109 C110 109.1(3) . . ?
C109 C110 C111 104.4(3) . . ?
C109 C110 H11C 110.9 . . ?
C111 C110 H11C 110.9 . . ?
C109 C110 H11D 110.9 . . ?
C111 C110 H11D 110.9 . . ?
H11C C110 H11D 108.9 . . ?
C110 C111 C112 103.4(3) . . ?
C110 C111 H11E 111.1 . . ?
C112 C111 H11E 111.1 . . ?
C110 C111 H11F 111.1 . . ?
C112 C111 H11F 111.1 . . ?
H11E C111 H11F 109.0 . . ?
C113 C112 C111 102.8(3) . . ?
C113 C112 H11G 111.2 . . ?
C111 C112 H11G 111.2 . . ?
C113 C112 H11H 111.2 . . ?
C111 C112 H11H 111.2 . . ?
H11G C112 H11H 109.1 . . ?
C109 C113 C112 104.8(3) . . ?
C109 C113 H11I 110.8 . . ?
C112 C113 H11I 110.8 . . ?
C109 C113 H11J 110.8 . . ?
C112 C113 H11J 110.8 . . ?
H11I C113 H11J 108.9 . . ?
O22 C114 C115 125.9(4) . . ?
O22 C114 C118 126.0(4) . . ?
C115 C114 C118 108.2(4) . . ?
C114 C115 C116 106.0(4) . . ?
C114 C115 H11K 110.5 . . ?
C116 C115 H11K 110.5 . . ?
C114 C115 H11L 110.5 . . ?
C116 C115 H11L 110.5 . . ?
H11K C115 H11L 108.7 . . ?
C117 C116 C115 105.3(4) . . ?
C117 C116 H11M 110.7 . . ?
C115 C116 H11M 110.7 . . ?
C117 C116 H11N 110.7 . . ?
C115 C116 H11N 110.7 . . ?
H11M C116 H11N 108.8 . . ?
C116 C117 C118 106.0(4) . . ?
C116 C117 H11O 110.5 . . ?
C118 C117 H11O 110.5 . . ?
C116 C117 H11P 110.5 . . ?
C118 C117 H11P 110.5 . . ?
H11O C117 H11P 108.7 . . ?
C114 C118 C117 105.1(3) . . ?
C114 C118 H11Q 110.7 . . ?
C117 C118 H11Q 110.7 . . ?
C114 C118 H11R 110.7 . . ?
C117 C118 H11R 110.7 . . ?
H11Q C118 H11R 108.8 . . ?
O23 C119 C120 127.1(4) . . ?
O23 C119 C123 124.7(4) . . ?
C120 C119 C123 108.2(3) . . ?
C119 C120 C121 105.0(3) . . ?
C119 C120 H12A 110.7 . . ?
C121 C120 H12A 110.7 . . ?
C119 C120 H12B 110.7 . . ?
C121 C120 H12B 110.7 . . ?
H12A C120 H12B 108.8 . . ?
C120 C121 C122 102.6(3) . . ?
C120 C121 H12C 111.2 . . ?
C122 C121 H12C 111.2 . . ?
C120 C121 H12D 111.2 . . ?
C122 C121 H12D 111.2 . . ?
H12C C121 H12D 109.2 . . ?
C123 C122 C121 103.5(3) . . ?
C123 C122 H12E 111.1 . . ?
C121 C122 H12E 111.1 . . ?
C123 C122 H12F 111.1 . . ?
C121 C122 H12F 111.1 . . ?
H12E C122 H12F 109.0 . . ?
C119 C123 C122 105.6(3) . . ?
C119 C123 H12G 110.6 . . ?
C122 C123 H12G 110.6 . . ?
C119 C123 H12H 110.6 . . ?
C122 C123 H12H 110.6 . . ?
H12G C123 H12H 108.8 . . ?
O24 C124 C125 125.6(4) . . ?
O24 C124 C128 125.3(4) . . ?
C125 C124 C128 109.1(3) . . ?
C124 C125 C126 104.8(3) . . ?
C124 C125 H12I 110.8 . . ?
C126 C125 H12I 110.8 . . ?
C124 C125 H12J 110.8 . . ?
C126 C125 H12J 110.8 . . ?
H12I C125 H12J 108.9 . . ?
C127 C126 C125 103.4(3) . . ?
C127 C126 H12K 111.1 . . ?
C125 C126 H12K 111.1 . . ?
C127 C126 H12L 111.1 . . ?
C125 C126 H12L 111.1 . . ?
H12K C126 H12L 109.0 . . ?
C128 C127 C126 104.9(3) . . ?
C128 C127 H12M 110.8 . . ?
C126 C127 H12M 110.8 . . ?
C128 C127 H12N 110.8 . . ?
C126 C127 H12N 110.8 . . ?
H12M C127 H12N 108.8 . . ?
C124 C128 C127 104.7(3) . . ?
C124 C128 H12O 110.8 . . ?
C127 C128 H12O 110.8 . . ?
C124 C128 H12P 110.8 . . ?
C127 C128 H12P 110.8 . . ?
H12O C128 H12P 108.9 . . ?
O25 C129 C130 126.0(4) . . ?
O25 C129 C133 124.9(4) . . ?
C130 C129 C133 109.0(4) . . ?
C129 C130 C131 105.6(4) . . ?
C129 C130 H13A 110.6 . . ?
C131 C130 H13A 110.6 . . ?
C129 C130 H13B 110.6 . . ?
C131 C130 H13B 110.6 . . ?
H13A C130 H13B 108.8 . . ?
C132 C131 C130 104.1(4) . . ?
C132 C131 H13C 110.9 . . ?
C130 C131 H13C 110.9 . . ?
C132 C131 H13D 110.9 . . ?
C130 C131 H13D 110.9 . . ?
H13C C131 H13D 108.9 . . ?
C131 C132 C133 105.3(4) . . ?
C131 C132 H13E 110.7 . . ?
C133 C132 H13E 110.7 . . ?
C131 C132 H13F 110.7 . . ?
C133 C132 H13F 110.7 . . ?
H13E C132 H13F 108.8 . . ?
C129 C133 C132 104.2(4) . . ?
C129 C133 H13G 110.9 . . ?
C132 C133 H13G 110.9 . . ?
C129 C133 H13H 110.9 . . ?
C132 C133 H13H 110.9 . . ?
H13G C133 H13H 108.9 . . ?
O26 C134 C138 125.8(6) . . ?
O26 C134 C135 126.0(6) . . ?
C138 C134 C135 108.2(4) . . ?
C134 C135 C136 105.2(4) . . ?
C134 C135 H13I 110.7 . . ?
C136 C135 H13I 110.7 . . ?
C134 C135 H13J 110.7 . . ?
C136 C135 H13J 110.7 . . ?
H13I C135 H13J 108.8 . . ?
C137 C136 C135 104.9(5) . . ?
C137 C136 H13K 110.8 . . ?
C135 C136 H13K 110.8 . . ?
C137 C136 H13L 110.8 . . ?
C135 C136 H13L 110.8 . . ?
H13K C136 H13L 108.8 . . ?
C136 C137 C138 102.7(6) . . ?
C136 C137 H13M 111.2 . . ?
C138 C137 H13M 111.2 . . ?
C136 C137 H13N 111.2 . . ?
C138 C137 H13N 111.2 . . ?
H13M C137 H13N 109.1 . . ?
C134 C138 C137 104.7(4) . . ?
C134 C138 H13O 110.8 . . ?
C137 C138 H13O 110.8 . . ?
C134 C138 H13P 110.8 . . ?
C137 C138 H13P 110.8 . . ?
H13O C138 H13P 108.9 . . ?
O27 C139 C143 125(3) . . ?
O27 C139 C140 123(2) . . ?
C143 C139 C140 110.2(16) . . ?
C139 C140 C141 105.5(17) . . ?
C139 C140 H14A 110.6 . . ?
C141 C140 H14A 110.6 . . ?
C139 C140 H14B 110.6 . . ?
C141 C140 H14B 110.6 . . ?
H14A C140 H14B 108.8 . . ?
C142 C141 C140 109.7(18) . . ?
C142 C141 H14C 109.7 . . ?
C140 C141 H14C 109.7 . . ?
C142 C141 H14D 109.7 . . ?
C140 C141 H14D 109.7 . . ?
H14C C141 H14D 108.2 . . ?
C141 C142 C143 106.7(17) . . ?
C141 C142 H14E 110.4 . . ?
C143 C142 H14E 110.4 . . ?
C141 C142 H14F 110.4 . . ?
C143 C142 H14F 110.4 . . ?
H14E C142 H14F 108.6 . . ?
C139 C143 C142 106.8(16) . . ?
C139 C143 H14G 110.4 . . ?
C142 C143 H14G 110.4 . . ?
C139 C143 H14H 110.4 . . ?
C142 C143 H14H 110.4 . . ?
H14G C143 H14H 108.6 . . ?
O28 C144 C145 125.4(5) . . ?
O28 C144 C148 125.8(5) . . ?
C145 C144 C148 108.8(5) . . ?
C144 C145 C146 105.6(4) . . ?
C144 C145 H14I 110.6 . . ?
C146 C145 H14I 110.6 . . ?
C144 C145 H14J 110.6 . . ?
C146 C145 H14J 110.6 . . ?
H14I C145 H14J 108.7 . . ?
C145 C146 C147 104.3(4) . . ?
C145 C146 H14K 110.9 . . ?
C147 C146 H14K 110.9 . . ?
C145 C146 H14L 110.9 . . ?
C147 C146 H14L 110.9 . . ?
H14K C146 H14L 108.9 . . ?
C146 C147 C148 104.9(4) . . ?
C146 C147 H14M 110.8 . . ?
C148 C147 H14M 110.8 . . ?
C146 C147 H14N 110.8 . . ?
C148 C147 H14N 110.8 . . ?
H14M C147 H14N 108.8 . . ?
C144 C148 C147 104.7(5) . . ?
C144 C148 H14O 110.8 . . ?
C147 C148 H14O 110.8 . . ?
C144 C148 H14P 110.8 . . ?
C147 C148 H14P 110.8 . . ?
H14O C148 H14P 108.9 . . ?
O29 C149 C153 125.8(17) . . ?
O29 C149 C150 125.9(19) . . ?
C153 C149 C150 108.3(13) . . ?
C151 C150 C149 105.3(15) . . ?
C151 C150 H15A 110.7 . . ?
C149 C150 H15A 110.7 . . ?
C151 C150 H15B 110.7 . . ?
C149 C150 H15B 110.7 . . ?
H15A C150 H15B 108.8 . . ?
C150 C151 C152 104.1(16) . . ?
C150 C151 H15C 110.9 . . ?
C152 C151 H15C 110.9 . . ?
C150 C151 H15D 110.9 . . ?
C152 C151 H15D 110.9 . . ?
H15C C151 H15D 108.9 . . ?
C153 C152 C151 103.7(16) . . ?
C153 C152 H15E 111.0 . . ?
C151 C152 H15E 111.0 . . ?
C153 C152 H15F 111.0 . . ?
C151 C152 H15F 111.0 . . ?
H15E C152 H15F 109.0 . . ?
C149 C153 C152 104.5(13) . . ?
C149 C153 H15G 110.8 . . ?
C152 C153 H15G 110.8 . . ?
C149 C153 H15H 110.8 . . ?
C152 C153 H15H 110.8 . . ?
H15G C153 H15H 108.9 . . ?
O30 C154 C155 125.2(13) . . ?
O30 C154 C158 129.7(12) . . ?
C155 C154 C158 104.9(10) . . ?
C154 C155 C156 104.0(14) . . ?
C154 C155 H15I 111.0 . . ?
C156 C155 H15I 111.0 . . ?
C154 C155 H15J 111.0 . . ?
C156 C155 H15J 111.0 . . ?
H15I C155 H15J 109.0 . . ?
C157 C156 C155 97.5(15) . . ?
C157 C156 H15K 112.3 . . ?
C155 C156 H15K 112.3 . . ?
C157 C156 H15L 112.3 . . ?
C155 C156 H15L 112.3 . . ?
H15K C156 H15L 109.9 . . ?
C156 C157 C158 99.3(16) . . ?
C156 C157 H15M 111.9 . . ?
C158 C157 H15M 111.9 . . ?
C156 C157 H15N 111.9 . . ?
C158 C157 H15N 111.9 . . ?
H15M C157 H15N 109.6 . . ?
C154 C158 C157 100.0(10) . . ?
C154 C158 H15O 111.8 . . ?
C157 C158 H15O 111.8 . . ?
C154 C158 H15P 111.8 . . ?
C157 C158 H15P 111.8 . . ?
H15O C158 H15P 109.5 . . ?
O31 C159 C160 128(2) . . ?
O31 C159 C163 128(2) . . ?
C160 C159 C163 104(2) . . ?
C159 C160 C161 116(2) . . ?
C159 C160 H16A 108.4 . . ?
C161 C160 H16A 108.4 . . ?
C159 C160 H16B 108.4 . . ?
C161 C160 H16B 108.4 . . ?
H16A C160 H16B 107.5 . . ?
C162 C161 C160 102.6(19) . . ?
C162 C161 H16C 111.3 . . ?
C160 C161 H16C 111.3 . . ?
C162 C161 H16D 111.3 . . ?
C160 C161 H16D 111.3 . . ?
H16C C161 H16D 109.2 . . ?
C161 C162 C163 107.9(17) . . ?
C161 C162 H16E 110.1 . . ?
C163 C162 H16E 110.1 . . ?
C161 C162 H16F 110.1 . . ?
C163 C162 H16F 110.1 . . ?
H16E C162 H16F 108.4 . . ?
C159 C163 C162 107.0(17) . . ?
C159 C163 H16G 110.3 . . ?
C162 C163 H16G 110.3 . . ?
C159 C163 H16H 110.3 . . ?
C162 C163 H16H 110.3 . . ?
H16G C163 H16H 108.6 . . ?
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 C11 1.534(4) . ?
C1 C2 1.535(4) . ?
C1 C7 1.541(4) . ?
C1 C6 1.541(4) . ?
C2 C3 1.535(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C44 1.529(4) . ?
C3 C9 1.541(4) . ?
C3 C4 1.542(4) . ?
C4 C5 1.532(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(5) . ?
C5 C10 1.537(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.530(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.530(5) . ?
C8 C9 1.535(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.468(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.206(4) . ?
C12 N1 1.397(4) . ?
C12 C13 1.498(4) . ?
C13 C14 1.387(5) . ?
C13 C20 1.393(4) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C18 1.395(4) . ?
C15 C16 1.499(4) . ?
C16 O2 1.208(4) . ?
C16 N2 1.394(4) . ?
C17 O3 1.213(4) . ?
C17 N2 1.395(4) . ?
C17 C18 1.493(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.492(4) . ?
C21 O4 1.208(4) . ?
C21 N1 1.399(4) . ?
C22 N2 1.466(4) . ?
C22 C23 1.531(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.536(4) . ?
C23 C28 1.538(4) . ?
C23 C29 1.542(4) . ?
C24 C25 1.536(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C33 1.533(5) . ?
C25 C26 1.538(4) . ?
C25 C31 1.543(4) . ?
C26 C27 1.536(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.534(5) . ?
C27 C28 1.536(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.534(5) . ?
C30 C32 1.535(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N3 1.469(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O5 1.210(4) . ?
C34 N3 1.398(4) . ?
C34 C35 1.499(4) . ?
C35 C36 1.388(4) . ?
C35 C42 1.393(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C40 1.388(4) . ?
C37 C38 1.495(4) . ?
C38 O6 1.211(4) . ?
C38 N4 1.398(4) . ?
C39 O7 1.207(4) . ?
C39 N4 1.397(4) . ?
C39 C40 1.496(4) . ?
C40 C41 1.390(4) . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.497(4) . ?
C43 O8 1.209(4) . ?
C43 N3 1.394(4) . ?
C44 N4 1.466(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C55 1.532(4) . ?
C45 C46 1.538(4) . ?
C45 C51 1.539(4) . ?
C45 C50 1.544(4) . ?
C46 C47 1.535(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C88 1.533(5) . ?
C47 C48 1.538(4) . ?
C47 C53 1.539(4) . ?
C48 C49 1.532(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.529(4) . ?
C49 C50 1.532(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.531(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.529(5) . ?
C52 C54 1.534(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N5 1.466(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O9 1.208(4) . ?
C56 N5 1.402(4) . ?
C56 C57 1.498(4) . ?
C57 C58 1.389(4) . ?
C57 C64 1.392(4) . ?
C58 C59 1.385(4) . ?
C58 H58 0.9500 . ?
C59 C62 1.396(4) . ?
C59 C60 1.498(4) . ?
C60 O10 1.209(4) . ?
C60 N6 1.390(4) . ?
C61 O11 1.209(4) . ?
C61 N6 1.402(4) . ?
C61 C62 1.485(4) . ?
C62 C63 1.388(4) . ?
C63 C64 1.385(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.491(4) . ?
C65 O12 1.209(4) . ?
C65 N5 1.394(4) . ?
C66 N6 1.465(4) . ?
C66 C67 1.532(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C73 1.540(4) . ?
C67 C68 1.542(4) . ?
C67 C72 1.547(4) . ?
C68 C69 1.530(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C77 1.528(5) . ?
C69 C75 1.537(4) . ?
C69 C70 1.540(4) . ?
C70 C71 1.534(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.532(5) . ?
C71 C76 1.537(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.529(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.536(5) . ?
C74 C76 1.540(5) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 N7 1.471(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O13 1.210(4) . ?
C78 N7 1.395(4) . ?
C78 C79 1.497(4) . ?
C79 C80 1.383(4) . ?
C79 C86 1.389(4) . ?
C80 C81 1.389(5) . ?
C80 H80 0.9500 . ?
C81 C84 1.391(4) . ?
C81 C82 1.499(4) . ?
C82 O14 1.212(4) . ?
C82 N8 1.395(4) . ?
C83 O15 1.209(4) . ?
C83 N8 1.399(4) . ?
C83 C84 1.490(4) . ?
C84 C85 1.386(4) . ?
C85 C86 1.389(5) . ?
C85 H85 0.9500 . ?
C86 C87 1.491(4) . ?
C87 O16 1.212(4) . ?
C87 N7 1.392(4) . ?
C88 N8 1.466(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 O17 1.208(4) . ?
C89 C90 1.513(5) . ?
C89 C93 1.513(5) . ?
C90 C91 1.528(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.533(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.516(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 O18 1.208(4) . ?
C94 C98 1.509(5) . ?
C94 C95 1.519(5) . ?
C95 C96 1.532(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.526(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.534(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 O19 1.213(4) . ?
C99 C103 1.501(5) . ?
C99 C100 1.512(5) . ?
C100 C101 1.526(5) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.527(5) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 C103 1.530(5) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C104 O20 1.215(4) . ?
C104 C108 1.504(5) . ?
C104 C105 1.519(5) . ?
C105 C106 1.522(6) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 C107 1.525(6) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.518(5) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 O21 1.215(4) . ?
C109 C113 1.506(5) . ?
C109 C110 1.513(5) . ?
C110 C111 1.527(5) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.546(5) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 C113 1.536(5) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 O22 1.213(5) . ?
C114 C115 1.500(5) . ?
C114 C118 1.507(6) . ?
C115 C116 1.522(6) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 C117 1.487(6) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.511(6) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 O23 1.215(5) . ?
C119 C120 1.494(6) . ?
C119 C123 1.498(5) . ?
C120 C121 1.511(7) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.535(6) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.525(5) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 O24 1.216(5) . ?
C124 C125 1.507(5) . ?
C124 C128 1.512(5) . ?
C125 C126 1.538(6) . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 C127 1.527(5) . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
C127 C128 1.516(5) . ?
C127 H12M 0.9900 . ?
C127 H12N 0.9900 . ?
C128 H12O 0.9900 . ?
C128 H12P 0.9900 . ?
C129 O25 1.222(5) . ?
C129 C130 1.490(5) . ?
C129 C133 1.498(6) . ?
C130 C131 1.517(6) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C132 1.501(6) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 C133 1.513(6) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C133 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C134 O26 1.201(6) . ?
C134 C138 1.501(7) . ?
C134 C135 1.506(7) . ?
C135 C136 1.513(6) . ?
C135 H13I 0.9900 . ?
C135 H13J 0.9900 . ?
C136 C137 1.508(10) . ?
C136 H13K 0.9900 . ?
C136 H13L 0.9900 . ?
C137 C138 1.541(8) . ?
C137 H13M 0.9900 . ?
C137 H13N 0.9900 . ?
C138 H13O 0.9900 . ?
C138 H13P 0.9900 . ?
C139 O27 1.193(19) . ?
C139 C143 1.49(2) . ?
C139 C140 1.49(2) . ?
C140 C141 1.504(18) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.50(2) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 C143 1.53(2) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 O28 1.210(7) . ?
C144 C145 1.512(7) . ?
C144 C148 1.516(8) . ?
C145 C146 1.520(7) . ?
C145 H14I 0.9900 . ?
C145 H14J 0.9900 . ?
C146 C147 1.527(7) . ?
C146 H14K 0.9900 . ?
C146 H14L 0.9900 . ?
C147 C148 1.538(7) . ?
C147 H14M 0.9900 . ?
C147 H14N 0.9900 . ?
C148 H14O 0.9900 . ?
C148 H14P 0.9900 . ?
C149 O29 1.199(16) . ?
C149 C153 1.512(17) . ?
C149 C150 1.524(19) . ?
C150 C151 1.517(19) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.532(19) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C152 C153 1.532(17) . ?
C152 H15E 0.9900 . ?
C152 H15F 0.9900 . ?
C153 H15G 0.9900 . ?
C153 H15H 0.9900 . ?
C154 O30 1.213(12) . ?
C154 C155 1.509(13) . ?
C154 C158 1.529(13) . ?
C155 C156 1.70(3) . ?
C155 H15I 0.9900 . ?
C155 H15J 0.9900 . ?
C156 C157 1.42(3) . ?
C156 H15K 0.9900 . ?
C156 H15L 0.9900 . ?
C157 C158 1.62(2) . ?
C157 H15M 0.9900 . ?
C157 H15N 0.9900 . ?
C158 H15O 0.9900 . ?
C158 H15P 0.9900 . ?
C159 O31 1.18(2) . ?
C159 C160 1.30(4) . ?
C159 C163 1.494(19) . ?
C160 C161 1.57(4) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C161 C162 1.35(3) . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C162 C163 1.536(19) . ?
C162 H16E 0.9900 . ?
C162 H16F 0.9900 . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
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
C11 C1 C2 C3 -177.9(3) . . . . ?
C7 C1 C2 C3 -59.2(3) . . . . ?
C6 C1 C2 C3 59.2(3) . . . . ?
C1 C2 C3 C44 176.8(3) . . . . ?
C1 C2 C3 C9 59.3(3) . . . . ?
C1 C2 C3 C4 -59.4(3) . . . . ?
C44 C3 C4 C5 -178.4(3) . . . . ?
C2 C3 C4 C5 59.3(3) . . . . ?
C9 C3 C4 C5 -58.7(3) . . . . ?
C3 C4 C5 C6 -60.6(3) . . . . ?
C3 C4 C5 C10 59.9(3) . . . . ?
C4 C5 C6 C1 60.8(3) . . . . ?
C10 C5 C6 C1 -59.7(3) . . . . ?
C11 C1 C6 C5 178.6(3) . . . . ?
C2 C1 C6 C5 -59.3(3) . . . . ?
C7 C1 C6 C5 58.8(3) . . . . ?
C11 C1 C7 C8 179.3(3) . . . . ?
C2 C1 C7 C8 59.2(3) . . . . ?
C6 C1 C7 C8 -58.7(3) . . . . ?
C1 C7 C8 C10 59.6(3) . . . . ?
C1 C7 C8 C9 -60.4(4) . . . . ?
C7 C8 C9 C3 60.6(3) . . . . ?
C10 C8 C9 C3 -59.7(3) . . . . ?
C44 C3 C9 C8 -178.5(3) . . . . ?
C2 C3 C9 C8 -59.4(3) . . . . ?
C4 C3 C9 C8 58.9(3) . . . . ?
C7 C8 C10 C5 -59.7(4) . . . . ?
C9 C8 C10 C5 60.1(4) . . . . ?
C4 C5 C10 C8 -60.5(4) . . . . ?
C6 C5 C10 C8 59.8(4) . . . . ?
C2 C1 C11 N1 -53.4(3) . . . . ?
C7 C1 C11 N1 -172.2(3) . . . . ?
C6 C1 C11 N1 67.5(3) . . . . ?
O1 C12 C13 C14 2.4(6) . . . . ?
N1 C12 C13 C14 -176.5(3) . . . . ?
O1 C12 C13 C20 -179.8(3) . . . . ?
N1 C12 C13 C20 1.3(3) . . . . ?
C20 C13 C14 C15 0.7(5) . . . . ?
C12 C13 C14 C15 178.2(3) . . . . ?
C13 C14 C15 C18 -0.8(5) . . . . ?
C13 C14 C15 C16 -179.3(3) . . . . ?
C14 C15 C16 O2 -2.1(6) . . . . ?
C18 C15 C16 O2 179.2(3) . . . . ?
C14 C15 C16 N2 178.5(3) . . . . ?
C18 C15 C16 N2 -0.3(3) . . . . ?
C14 C15 C18 C19 0.5(5) . . . . ?
C16 C15 C18 C19 179.3(3) . . . . ?
C14 C15 C18 C17 178.7(3) . . . . ?
C16 C15 C18 C17 -2.4(3) . . . . ?
O3 C17 C18 C19 4.3(6) . . . . ?
N2 C17 C18 C19 -177.6(3) . . . . ?
O3 C17 C18 C15 -173.9(3) . . . . ?
N2 C17 C18 C15 4.2(3) . . . . ?
C15 C18 C19 C20 -0.1(4) . . . . ?
C17 C18 C19 C20 -177.9(3) . . . . ?
C18 C19 C20 C13 0.0(4) . . . . ?
C18 C19 C20 C21 179.5(3) . . . . ?
C14 C13 C20 C19 -0.3(5) . . . . ?
C12 C13 C20 C19 -178.3(3) . . . . ?
C14 C13 C20 C21 -180.0(3) . . . . ?
C12 C13 C20 C21 2.1(3) . . . . ?
C19 C20 C21 O4 -5.6(6) . . . . ?
C13 C20 C21 O4 174.0(3) . . . . ?
C19 C20 C21 N1 175.7(3) . . . . ?
C13 C20 C21 N1 -4.7(3) . . . . ?
N2 C22 C23 C24 53.2(3) . . . . ?
N2 C22 C23 C28 -68.2(4) . . . . ?
N2 C22 C23 C29 172.3(3) . . . . ?
C22 C23 C24 C25 176.9(2) . . . . ?
C28 C23 C24 C25 -59.9(3) . . . . ?
C29 C23 C24 C25 58.4(3) . . . . ?
C23 C24 C25 C33 -177.1(2) . . . . ?
C23 C24 C25 C26 59.7(3) . . . . ?
C23 C24 C25 C31 -58.5(3) . . . . ?
C33 C25 C26 C27 178.2(3) . . . . ?
C24 C25 C26 C27 -59.6(3) . . . . ?
C31 C25 C26 C27 58.9(3) . . . . ?
C25 C26 C27 C32 -60.1(3) . . . . ?
C25 C26 C27 C28 60.6(3) . . . . ?
C32 C27 C28 C23 60.0(3) . . . . ?
C26 C27 C28 C23 -60.2(3) . . . . ?
C22 C23 C28 C27 -178.1(3) . . . . ?
C24 C23 C28 C27 59.5(3) . . . . ?
C29 C23 C28 C27 -59.0(3) . . . . ?
C22 C23 C29 C30 -178.9(3) . . . . ?
C24 C23 C29 C30 -58.7(3) . . . . ?
C28 C23 C29 C30 59.6(4) . . . . ?
C23 C29 C30 C31 59.5(3) . . . . ?
C23 C29 C30 C32 -60.0(4) . . . . ?
C29 C30 C31 C25 -59.3(3) . . . . ?
C32 C30 C31 C25 60.4(3) . . . . ?
C33 C25 C31 C30 178.7(3) . . . . ?
C24 C25 C31 C30 58.5(3) . . . . ?
C26 C25 C31 C30 -59.3(3) . . . . ?
C28 C27 C32 C30 -59.7(4) . . . . ?
C26 C27 C32 C30 60.4(4) . . . . ?
C29 C30 C32 C27 59.3(4) . . . . ?
C31 C30 C32 C27 -60.5(4) . . . . ?
C24 C25 C33 N3 -49.1(3) . . . . ?
C26 C25 C33 N3 71.8(3) . . . . ?
C31 C25 C33 N3 -168.5(3) . . . . ?
O5 C34 C35 C36 2.5(6) . . . . ?
N3 C34 C35 C36 -177.2(3) . . . . ?
O5 C34 C35 C42 -179.1(3) . . . . ?
N3 C34 C35 C42 1.2(3) . . . . ?
C42 C35 C36 C37 -0.6(4) . . . . ?
C34 C35 C36 C37 177.6(3) . . . . ?
C35 C36 C37 C40 -0.2(4) . . . . ?
C35 C36 C37 C38 -179.2(3) . . . . ?
C36 C37 C38 O6 -3.8(6) . . . . ?
C40 C37 C38 O6 177.1(3) . . . . ?
C36 C37 C38 N4 176.4(3) . . . . ?
C40 C37 C38 N4 -2.7(3) . . . . ?
C36 C37 C40 C41 0.9(5) . . . . ?
C38 C37 C40 C41 -179.9(3) . . . . ?
C36 C37 C40 C39 -179.7(3) . . . . ?
C38 C37 C40 C39 -0.5(3) . . . . ?
O7 C39 C40 C37 -174.9(3) . . . . ?
N4 C39 C40 C37 3.5(3) . . . . ?
O7 C39 C40 C41 4.5(6) . . . . ?
N4 C39 C40 C41 -177.1(3) . . . . ?
C37 C40 C41 C42 -0.6(4) . . . . ?
C39 C40 C41 C42 -180.0(3) . . . . ?
C40 C41 C42 C35 -0.2(4) . . . . ?
C40 C41 C42 C43 179.6(3) . . . . ?
C36 C35 C42 C41 0.9(5) . . . . ?
C34 C35 C42 C41 -177.7(3) . . . . ?
C36 C35 C42 C43 -178.9(3) . . . . ?
C34 C35 C42 C43 2.5(3) . . . . ?
C41 C42 C43 O8 -6.8(5) . . . . ?
C35 C42 C43 O8 173.0(3) . . . . ?
C41 C42 C43 N3 174.9(3) . . . . ?
C35 C42 C43 N3 -5.3(3) . . . . ?
C2 C3 C44 N4 58.0(3) . . . . ?
C9 C3 C44 N4 175.9(2) . . . . ?
C4 C3 C44 N4 -63.5(3) . . . . ?
O1 C12 N1 C21 176.6(3) . . . . ?
C13 C12 N1 C21 -4.5(3) . . . . ?
O1 C12 N1 C11 -4.8(5) . . . . ?
C13 C12 N1 C11 174.1(3) . . . . ?
O4 C21 N1 C12 -173.1(3) . . . . ?
C20 C21 N1 C12 5.8(3) . . . . ?
O4 C21 N1 C11 8.3(5) . . . . ?
C20 C21 N1 C11 -172.9(3) . . . . ?
C1 C11 N1 C12 -87.9(4) . . . . ?
C1 C11 N1 C21 90.6(4) . . . . ?
O2 C16 N2 C17 -176.4(3) . . . . ?
C15 C16 N2 C17 3.1(3) . . . . ?
O2 C16 N2 C22 -4.7(5) . . . . ?
C15 C16 N2 C22 174.8(3) . . . . ?
O3 C17 N2 C16 173.6(3) . . . . ?
C18 C17 N2 C16 -4.5(3) . . . . ?
O3 C17 N2 C22 1.7(5) . . . . ?
C18 C17 N2 C22 -176.4(3) . . . . ?
C23 C22 N2 C16 93.3(4) . . . . ?
C23 C22 N2 C17 -95.9(4) . . . . ?
O8 C43 N3 C34 -172.1(3) . . . . ?
C42 C43 N3 C34 6.3(3) . . . . ?
O8 C43 N3 C33 6.0(5) . . . . ?
C42 C43 N3 C33 -175.7(3) . . . . ?
O5 C34 N3 C43 175.5(3) . . . . ?
C35 C34 N3 C43 -4.8(3) . . . . ?
O5 C34 N3 C33 -2.5(5) . . . . ?
C35 C34 N3 C33 177.2(3) . . . . ?
C25 C33 N3 C43 92.5(3) . . . . ?
C25 C33 N3 C34 -89.6(4) . . . . ?
O7 C39 N4 C38 173.1(3) . . . . ?
C40 C39 N4 C38 -5.4(3) . . . . ?
O7 C39 N4 C44 0.1(5) . . . . ?
C40 C39 N4 C44 -178.4(3) . . . . ?
O6 C38 N4 C39 -174.7(3) . . . . ?
C37 C38 N4 C39 5.2(3) . . . . ?
O6 C38 N4 C44 -1.8(5) . . . . ?
C37 C38 N4 C44 178.1(3) . . . . ?
C3 C44 N4 C39 -96.8(3) . . . . ?
C3 C44 N4 C38 91.2(3) . . . . ?
C55 C45 C46 C47 -177.5(3) . . . . ?
C51 C45 C46 C47 -59.3(3) . . . . ?
C50 C45 C46 C47 59.4(3) . . . . ?
C45 C46 C47 C88 177.7(3) . . . . ?
C45 C46 C47 C48 -59.6(3) . . . . ?
C45 C46 C47 C53 59.1(3) . . . . ?
C88 C47 C48 C49 -177.7(3) . . . . ?
C46 C47 C48 C49 59.7(3) . . . . ?
C53 C47 C48 C49 -58.8(3) . . . . ?
C47 C48 C49 C54 59.8(3) . . . . ?
C47 C48 C49 C50 -60.5(3) . . . . ?
C54 C49 C50 C45 -60.2(3) . . . . ?
C48 C49 C50 C45 60.1(3) . . . . ?
C55 C45 C50 C49 178.1(2) . . . . ?
C46 C45 C50 C49 -59.1(3) . . . . ?
C51 C45 C50 C49 59.1(3) . . . . ?
C55 C45 C51 C52 -179.6(3) . . . . ?
C46 C45 C51 C52 60.1(3) . . . . ?
C50 C45 C51 C52 -58.3(3) . . . . ?
C45 C51 C52 C53 -61.2(3) . . . . ?
C45 C51 C52 C54 58.9(3) . . . . ?
C51 C52 C53 C47 60.8(4) . . . . ?
C54 C52 C53 C47 -59.6(4) . . . . ?
C88 C47 C53 C52 179.8(3) . . . . ?
C46 C47 C53 C52 -59.6(4) . . . . ?
C48 C47 C53 C52 58.8(4) . . . . ?
C50 C49 C54 C52 60.1(4) . . . . ?
C48 C49 C54 C52 -60.1(4) . . . . ?
C53 C52 C54 C49 60.0(4) . . . . ?
C51 C52 C54 C49 -59.6(4) . . . . ?
C46 C45 C55 N5 -59.5(3) . . . . ?
C51 C45 C55 N5 -178.1(3) . . . . ?
C50 C45 C55 N5 62.0(3) . . . . ?
O9 C56 C57 C58 4.1(6) . . . . ?
N5 C56 C57 C58 -175.9(3) . . . . ?
O9 C56 C57 C64 -177.4(3) . . . . ?
N5 C56 C57 C64 2.6(3) . . . . ?
C64 C57 C58 C59 0.1(5) . . . . ?
C56 C57 C58 C59 178.4(3) . . . . ?
C57 C58 C59 C62 0.7(4) . . . . ?
C57 C58 C59 C60 -175.3(3) . . . . ?
C58 C59 C60 O10 -2.9(6) . . . . ?
C62 C59 C60 O10 -179.4(3) . . . . ?
C58 C59 C60 N6 176.9(3) . . . . ?
C62 C59 C60 N6 0.5(3) . . . . ?
C58 C59 C62 C63 -0.9(5) . . . . ?
C60 C59 C62 C63 175.9(3) . . . . ?
C58 C59 C62 C61 179.2(3) . . . . ?
C60 C59 C62 C61 -4.0(3) . . . . ?
O11 C61 C62 C63 9.1(6) . . . . ?
N6 C61 C62 C63 -173.8(3) . . . . ?
O11 C61 C62 C59 -171.0(3) . . . . ?
N6 C61 C62 C59 6.1(3) . . . . ?
C59 C62 C63 C64 0.2(4) . . . . ?
C61 C62 C63 C64 -179.9(3) . . . . ?
C62 C63 C64 C57 0.6(4) . . . . ?
C62 C63 C64 C65 179.9(3) . . . . ?
C58 C57 C64 C63 -0.8(5) . . . . ?
C56 C57 C64 C63 -179.4(3) . . . . ?
C58 C57 C64 C65 179.8(3) . . . . ?
C56 C57 C64 C65 1.1(3) . . . . ?
C63 C64 C65 O12 -5.1(6) . . . . ?
C57 C64 C65 O12 174.3(3) . . . . ?
C63 C64 C65 N5 176.2(3) . . . . ?
C57 C64 C65 N5 -4.4(3) . . . . ?
N6 C66 C67 C73 173.2(3) . . . . ?
N6 C66 C67 C68 53.7(3) . . . . ?
N6 C66 C67 C72 -67.5(3) . . . . ?
C66 C67 C68 C69 178.1(2) . . . . ?
C73 C67 C68 C69 58.8(3) . . . . ?
C72 C67 C68 C69 -59.2(3) . . . . ?
C67 C68 C69 C77 -177.6(2) . . . . ?
C67 C68 C69 C75 -58.7(3) . . . . ?
C67 C68 C69 C70 59.4(3) . . . . ?
C77 C69 C70 C71 178.1(3) . . . . ?
C68 C69 C70 C71 -59.5(3) . . . . ?
C75 C69 C70 C71 59.2(3) . . . . ?
C69 C70 C71 C72 60.3(3) . . . . ?
C69 C70 C71 C76 -60.2(3) . . . . ?
C70 C71 C72 C67 -60.1(3) . . . . ?
C76 C71 C72 C67 60.4(3) . . . . ?
C66 C67 C72 C71 -178.4(3) . . . . ?
C73 C67 C72 C71 -59.1(3) . . . . ?
C68 C67 C72 C71 59.0(3) . . . . ?
C66 C67 C73 C74 -179.8(3) . . . . ?
C68 C67 C73 C74 -58.9(3) . . . . ?
C72 C67 C73 C74 59.2(4) . . . . ?
C67 C73 C74 C75 59.4(4) . . . . ?
C67 C73 C74 C76 -60.1(4) . . . . ?
C73 C74 C75 C69 -59.1(3) . . . . ?
C76 C74 C75 C69 60.9(3) . . . . ?
C77 C69 C75 C74 179.1(3) . . . . ?
C68 C69 C75 C74 58.6(3) . . . . ?
C70 C69 C75 C74 -59.8(3) . . . . ?
C72 C71 C76 C74 -60.0(4) . . . . ?
C70 C71 C76 C74 60.2(4) . . . . ?
C73 C74 C76 C71 59.7(4) . . . . ?
C75 C74 C76 C71 -60.2(4) . . . . ?
C68 C69 C77 N7 -57.6(3) . . . . ?
C75 C69 C77 N7 -177.1(3) . . . . ?
C70 C69 C77 N7 63.8(3) . . . . ?
O13 C78 C79 C80 4.2(6) . . . . ?
N7 C78 C79 C80 -176.2(3) . . . . ?
O13 C78 C79 C86 -177.6(3) . . . . ?
N7 C78 C79 C86 2.0(3) . . . . ?
C86 C79 C80 C81 0.1(5) . . . . ?
C78 C79 C80 C81 178.1(3) . . . . ?
C79 C80 C81 C84 0.1(5) . . . . ?
C79 C80 C81 C82 -176.1(3) . . . . ?
C80 C81 C82 O14 -4.0(6) . . . . ?
C84 C81 C82 O14 179.3(3) . . . . ?
C80 C81 C82 N8 174.8(3) . . . . ?
C84 C81 C82 N8 -1.9(3) . . . . ?
C80 C81 C84 C85 -0.4(5) . . . . ?
C82 C81 C84 C85 176.6(3) . . . . ?
C80 C81 C84 C83 -179.4(3) . . . . ?
C82 C81 C84 C83 -2.4(3) . . . . ?
O15 C83 C84 C85 9.1(6) . . . . ?
N8 C83 C84 C85 -173.1(3) . . . . ?
O15 C83 C84 C81 -172.0(3) . . . . ?
N8 C83 C84 C81 5.9(3) . . . . ?
C81 C84 C85 C86 0.3(4) . . . . ?
C83 C84 C85 C86 179.2(3) . . . . ?
C80 C79 C86 C85 -0.1(5) . . . . ?
C78 C79 C86 C85 -178.5(3) . . . . ?
C80 C79 C86 C87 179.6(3) . . . . ?
C78 C79 C86 C87 1.2(3) . . . . ?
C84 C85 C86 C79 -0.1(5) . . . . ?
C84 C85 C86 C87 -179.8(3) . . . . ?
C79 C86 C87 O16 173.8(3) . . . . ?
C85 C86 C87 O16 -6.5(6) . . . . ?
C79 C86 C87 N7 -4.0(3) . . . . ?
C85 C86 C87 N7 175.7(3) . . . . ?
C46 C47 C88 N8 55.9(4) . . . . ?
C48 C47 C88 N8 -65.3(4) . . . . ?
C53 C47 C88 N8 175.0(3) . . . . ?
O12 C65 N5 C56 -172.5(3) . . . . ?
C64 C65 N5 C56 6.3(3) . . . . ?
O12 C65 N5 C55 3.4(5) . . . . ?
C64 C65 N5 C55 -177.9(3) . . . . ?
O9 C56 N5 C65 174.3(3) . . . . ?
C57 C56 N5 C65 -5.6(3) . . . . ?
O9 C56 N5 C55 -1.5(5) . . . . ?
C57 C56 N5 C55 178.6(3) . . . . ?
C45 C55 N5 C65 93.3(3) . . . . ?
C45 C55 N5 C56 -91.4(4) . . . . ?
O10 C60 N6 C61 -176.5(3) . . . . ?
C59 C60 N6 C61 3.6(3) . . . . ?
O10 C60 N6 C66 0.8(5) . . . . ?
C59 C60 N6 C66 -179.0(3) . . . . ?
O11 C61 N6 C60 171.2(3) . . . . ?
C62 C61 N6 C60 -6.0(3) . . . . ?
O11 C61 N6 C66 -6.2(5) . . . . ?
C62 C61 N6 C66 176.6(3) . . . . ?
C67 C66 N6 C60 92.7(4) . . . . ?
C67 C66 N6 C61 -90.2(4) . . . . ?
O16 C87 N7 C78 -172.4(3) . . . . ?
C86 C87 N7 C78 5.5(3) . . . . ?
O16 C87 N7 C77 1.8(5) . . . . ?
C86 C87 N7 C77 179.7(3) . . . . ?
O13 C78 N7 C87 174.9(3) . . . . ?
C79 C78 N7 C87 -4.7(3) . . . . ?
O13 C78 N7 C77 0.7(5) . . . . ?
C79 C78 N7 C77 -178.9(3) . . . . ?
C69 C77 N7 C87 93.8(4) . . . . ?
C69 C77 N7 C78 -92.7(4) . . . . ?
O14 C82 N8 C83 -175.3(3) . . . . ?
C81 C82 N8 C83 5.9(3) . . . . ?
O14 C82 N8 C88 2.5(5) . . . . ?
C81 C82 N8 C88 -176.3(3) . . . . ?
O15 C83 N8 C82 170.6(3) . . . . ?
C84 C83 N8 C82 -7.3(3) . . . . ?
O15 C83 N8 C88 -7.2(5) . . . . ?
C84 C83 N8 C88 174.9(3) . . . . ?
C47 C88 N8 C82 93.3(4) . . . . ?
C47 C88 N8 C83 -89.2(4) . . . . ?
O17 C89 C90 C91 -163.2(4) . . . . ?
C93 C89 C90 C91 14.4(4) . . . . ?
C89 C90 C91 C92 -33.1(4) . . . . ?
C90 C91 C92 C93 39.6(4) . . . . ?
O17 C89 C93 C92 -172.1(4) . . . . ?
C90 C89 C93 C92 10.2(4) . . . . ?
C91 C92 C93 C89 -30.7(4) . . . . ?
O18 C94 C95 C96 175.6(3) . . . . ?
C98 C94 C95 C96 -6.7(4) . . . . ?
C94 C95 C96 C97 28.2(4) . . . . ?
C95 C96 C97 C98 -38.9(3) . . . . ?
O18 C94 C98 C97 160.4(3) . . . . ?
C95 C94 C98 C97 -17.3(4) . . . . ?
C96 C97 C98 C94 34.6(3) . . . . ?
O19 C99 C100 C101 -164.5(3) . . . . ?
C103 C99 C100 C101 15.3(4) . . . . ?
C99 C100 C101 C102 -33.3(4) . . . . ?
C100 C101 C102 C103 38.9(4) . . . . ?
O19 C99 C103 C102 -171.3(3) . . . . ?
C100 C99 C103 C102 8.9(4) . . . . ?
C101 C102 C103 C99 -29.6(4) . . . . ?
O20 C104 C105 C106 174.6(4) . . . . ?
C108 C104 C105 C106 -6.8(4) . . . . ?
C104 C105 C106 C107 29.0(4) . . . . ?
C105 C106 C107 C108 -40.0(4) . . . . ?
O20 C104 C108 C107 160.5(4) . . . . ?
C105 C104 C108 C107 -18.1(4) . . . . ?
C106 C107 C108 C104 35.6(4) . . . . ?
O21 C109 C110 C111 -167.5(4) . . . . ?
C113 C109 C110 C111 13.5(4) . . . . ?
C109 C110 C111 C112 -32.8(4) . . . . ?
C110 C111 C112 C113 39.8(4) . . . . ?
O21 C109 C113 C112 -167.7(4) . . . . ?
C110 C109 C113 C112 11.3(4) . . . . ?
C111 C112 C113 C109 -31.3(4) . . . . ?
O22 C114 C115 C116 174.0(4) . . . . ?
C118 C114 C115 C116 -5.7(5) . . . . ?
C114 C115 C116 C117 22.7(5) . . . . ?
C115 C116 C117 C118 -31.2(5) . . . . ?
O22 C114 C118 C117 167.1(4) . . . . ?
C115 C114 C118 C117 -13.2(5) . . . . ?
C116 C117 C118 C114 27.5(5) . . . . ?
O23 C119 C120 C121 -160.6(4) . . . . ?
C123 C119 C120 C121 19.2(4) . . . . ?
C119 C120 C121 C122 -35.3(4) . . . . ?
C120 C121 C122 C123 38.2(4) . . . . ?
O23 C119 C123 C122 -175.2(4) . . . . ?
C120 C119 C123 C122 5.0(4) . . . . ?
C121 C122 C123 C119 -26.7(4) . . . . ?
O24 C124 C125 C126 -168.1(4) . . . . ?
C128 C124 C125 C126 11.9(4) . . . . ?
C124 C125 C126 C127 -29.6(4) . . . . ?
C125 C126 C127 C128 36.8(4) . . . . ?
O24 C124 C128 C127 -169.3(4) . . . . ?
C125 C124 C128 C127 10.8(4) . . . . ?
C126 C127 C128 C124 -29.5(4) . . . . ?
O25 C129 C130 C131 171.0(4) . . . . ?
C133 C129 C130 C131 -8.0(5) . . . . ?
C129 C130 C131 C132 26.3(5) . . . . ?
C130 C131 C132 C133 -34.8(5) . . . . ?
O25 C129 C133 C132 167.8(4) . . . . ?
C130 C129 C133 C132 -13.3(5) . . . . ?
C131 C132 C133 C129 29.8(6) . . . . ?
O26 C134 C135 C136 -171.1(6) . . . . ?
C138 C134 C135 C136 8.1(5) . . . . ?
C134 C135 C136 C137 -29.0(7) . . . . ?
C135 C136 C137 C138 38.0(9) . . . . ?
O26 C134 C138 C137 -165.5(8) . . . . ?
C135 C134 C138 C137 15.2(8) . . . . ?
C136 C137 C138 C134 -32.6(10) . . . . ?
O27 C139 C140 C141 -180(7) . . . . ?
C143 C139 C140 C141 -10(6) . . . . ?
C139 C140 C141 C142 10(5) . . . . ?
C140 C141 C142 C143 -6(4) . . . . ?
O27 C139 C143 C142 176(7) . . . . ?
C140 C139 C143 C142 7(7) . . . . ?
C141 C142 C143 C139 0(5) . . . . ?
O28 C144 C145 C146 -168.3(6) . . . . ?
C148 C144 C145 C146 12.5(8) . . . . ?
C144 C145 C146 C147 -29.0(6) . . . . ?
C145 C146 C147 C148 34.8(6) . . . . ?
O28 C144 C148 C147 -170.2(6) . . . . ?
C145 C144 C148 C147 9.0(8) . . . . ?
C146 C147 C148 C144 -26.9(7) . . . . ?
O29 C149 C150 C151 -172(3) . . . . ?
C153 C149 C150 C151 9(4) . . . . ?
C149 C150 C151 C152 -29(4) . . . . ?
C150 C151 C152 C153 38(3) . . . . ?
O29 C149 C153 C152 -164(2) . . . . ?
C150 C149 C153 C152 15(3) . . . . ?
C151 C152 C153 C149 -32(3) . . . . ?
O30 C154 C155 C156 176.1(13) . . . . ?
C158 C154 C155 C156 0.7(15) . . . . ?
C154 C155 C156 C157 35.1(19) . . . . ?
C155 C156 C157 C158 -53.3(17) . . . . ?
O30 C154 C158 C157 153.3(14) . . . . ?
C155 C154 C158 C157 -31.6(14) . . . . ?
C156 C157 C158 C154 57.1(16) . . . . ?
O31 C159 C160 C161 174(2) . . . . ?
C163 C159 C160 C161 -6(3) . . . . ?
C159 C160 C161 C162 -6(3) . . . . ?
C160 C161 C162 C163 14(2) . . . . ?
O31 C159 C163 C162 -165(2) . . . . ?
C160 C159 C163 C162 14(3) . . . . ?
C161 C162 C163 C159 -19(2) . . . . ?
