#------------------------------------------------------------------------------
#$Date: 2022-09-20 11:32:02 +0300 (Tue, 20 Sep 2022) $
#$Revision: 277994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564708.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_1564708
loop_
_publ_author_name
'Yang, Miao'
'Qiu, Fenglei'
'M. El-Sayed, El-Sayed'
'Wang, Wenjing'
'du, shunfu'
'Su, Kongzhao'
'Yuan, Daqiang'
_publ_section_title
;
 Water-Stable Hydrazone-Linked Porous Organic Cages
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04531H
_journal_year                    2021
_chemical_formula_sum            'C216 H235 N32 O44'
_chemical_formula_weight         3983.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-18 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.056(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.0202(10)
_cell_length_b                   65.6703(15)
_cell_length_c                   31.0870(7)
_cell_measurement_reflns_used    18130
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.7180
_cell_measurement_theta_min      3.5720
_cell_volume                     64781(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       78
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            123881
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.325
_diffrn_reflns_theta_min         3.642
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84045
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.817
_exptl_crystal_description       block
_exptl_crystal_F_000             16856
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          1.4
_exptl_crystal_size_min          1.3
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2668
_refine_ls_number_reflns         58156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3288
_refine_ls_wR_factor_ref         0.3764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33238
_reflns_number_total             58156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04531h2.cif
_cod_data_source_block           HPOC-201
_cod_depositor_comments
;

2022-09-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C432 H470 N64 O88'
_cod_original_formula_weight         7966.69
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564708
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O29 O -0.16572(9) 0.27289(5) 0.10148(8) 0.0576(7) Uani 1 1 d . . . . .
H29Z H -0.163816 0.275248 0.129180 0.069 Uiso 1 1 d R U . . .
O33 O 0.01152(9) 0.29464(4) 0.50604(9) 0.0582(7) Uani 1 1 d . . . . .
H33Z H -0.010657 0.294359 0.483639 0.070 Uiso 1 1 d R U . . .
O14 O 0.32875(9) 0.28308(4) 0.10419(9) 0.0589(7) Uani 1 1 d . . . . .
H14Z H 0.333048 0.285206 0.132390 0.071 Uiso 1 1 d R U . . .
O17 O 0.52939(9) 0.30713(4) 0.51452(9) 0.0581(7) Uani 1 1 d . . . . .
H17Z H 0.506238 0.307000 0.493326 0.070 Uiso 1 1 d R U . . .
O35 O 0.11827(9) 0.38123(4) 0.59325(9) 0.0583(7) Uani 1 1 d . . . . .
H35Z H 0.098207 0.389966 0.585321 0.070 Uiso 1 1 d R U . . .
O32 O 0.08961(9) 0.26622(5) 0.41251(8) 0.0625(7) Uani 1 1 d . . . . .
H32Z H 0.111982 0.261033 0.407984 0.075 Uiso 1 1 d R U . . .
O18 O 0.59950(10) 0.27530(5) 0.41759(10) 0.0697(8) Uani 1 1 d . . . . .
H18Z H 0.621186 0.269625 0.412539 0.084 Uiso 1 1 d R U . . .
O13 O 0.23186(10) 0.33789(5) 0.07657(9) 0.0671(8) Uani 1 1 d . . . . .
H13Z H 0.214009 0.345797 0.058939 0.081 Uiso 1 1 d R U . . .
O34 O 0.01697(9) 0.32830(4) 0.55706(10) 0.0626(7) Uani 1 1 d . . . . .
H34Z H 0.010008 0.315654 0.554346 0.075 Uiso 1 1 d R U . . .
O19 O 0.19231(11) 0.39161(4) 0.57151(10) 0.0667(8) Uani 1 1 d . . . . .
H19Z H 0.177350 0.391785 0.590201 0.080 Uiso 1 1 d R U . . .
O41 O -0.28121(11) 0.20968(5) 0.12269(10) 0.0699(8) Uani 1 1 d . . . . .
O12 O 0.20463(10) 0.37077(4) 0.02047(9) 0.0608(7) Uani 1 1 d . . . . .
H12Z H 0.201964 0.382073 0.033400 0.073 Uiso 1 1 d R U . . .
O31 O -0.09365(10) 0.29641(5) 0.43803(9) 0.0674(8) Uani 1 1 d . . . . .
O28 O -0.26379(10) 0.32753(5) 0.06103(9) 0.0652(8) Uani 1 1 d . . . . .
H28Z H -0.281057 0.335032 0.041703 0.078 Uiso 1 1 d R U . . .
O36 O 0.04490(11) 0.42868(5) 0.56163(11) 0.0717(8) Uani 1 1 d . . . . .
O20 O 0.28394(10) 0.35916(5) 0.49774(10) 0.0668(8) Uani 1 1 d . . . . .
H20Z H 0.287043 0.370631 0.485669 0.080 Uiso 1 1 d R U . . .
O26 O -0.08111(11) 0.52385(5) 0.09601(10) 0.0721(8) Uani 1 1 d . . . . .
H26Z H -0.104722 0.528160 0.099162 0.086 Uiso 1 1 d R U . . .
O38 O 0.24946(11) 0.29909(5) 0.87788(11) 0.0754(9) Uani 1 1 d . . . . .
O25 O 0.06874(11) 0.52693(5) 0.12788(11) 0.0724(9) Uani 1 1 d . . . . .
H25Z H 0.068446 0.516832 0.110200 0.087 Uiso 1 1 d R U . . .
O1 O 0.63762(11) 0.39388(4) 0.57975(10) 0.0699(8) Uani 1 1 d . . . . .
H1Z H 0.617027 0.402307 0.571099 0.084 Uiso 1 1 d R U . . .
O30 O -0.15029(11) 0.27189(6) 0.23130(10) 0.0758(9) Uani 1 1 d . . . . .
O11 O 0.28825(12) 0.40453(5) -0.06052(11) 0.0748(9) Uani 1 1 d . . . . .
H11Z H 0.302305 0.404817 -0.080051 0.090 Uiso 1 1 d R U . . .
O24 O 0.13338(12) 0.52495(5) 0.20664(11) 0.0772(9) Uani 1 1 d . . . . .
H24Z H 0.123867 0.528994 0.179387 0.093 Uiso 1 1 d R U . . .
N24 N 0.03842(12) 0.38811(5) 0.56792(11) 0.0588(9) Uani 1 1 d . . . . .
O23 O 0.14289(12) 0.52913(5) 0.36180(11) 0.0796(10) Uani 1 1 d . . . . .
H23Z H 0.160165 0.519044 0.367230 0.095 Uiso 1 1 d R U . . .
O7 O 0.36040(12) 0.54507(6) 0.29283(11) 0.0795(9) Uani 1 1 d . . . . .
H7Z H 0.369333 0.549849 0.319537 0.095 Uiso 1 1 d R U . . .
N23 N 0.00400(12) 0.40062(5) 0.55514(11) 0.0591(9) Uani 1 1 d . . . . .
H23 H -0.021062 0.395722 0.549684 0.071 Uiso 1 1 calc R U . . .
O16 O 0.42141(11) 0.31183(6) 0.44480(10) 0.0808(10) Uani 1 1 d . . . . .
O2 O 0.53678(11) 0.34070(5) 0.56540(12) 0.0828(10) Uani 1 1 d . . . . .
H2Z H 0.530024 0.328048 0.565404 0.099 Uiso 1 1 d R U . . .
N11 N 0.45789(11) 0.30078(6) 0.39780(10) 0.0629(9) Uani 1 1 d . . . . .
H11 H 0.458236 0.297535 0.371099 0.076 Uiso 1 1 calc R U . . .
O6 O 0.42869(13) 0.54277(6) 0.36474(11) 0.0817(10) Uani 1 1 d . . . . .
H6Z H 0.428557 0.531703 0.379502 0.098 Uiso 1 1 d R U . . .
O10 O 0.17224(12) 0.41576(6) 0.08255(13) 0.0819(10) Uani 1 1 d . . . . .
N12 N 0.49315(12) 0.29901(6) 0.43341(11) 0.0616(9) Uani 1 1 d . . . . .
O15 O 0.36181(12) 0.28406(6) 0.23924(11) 0.0839(10) Uani 1 1 d . . . . .
N19 N -0.18995(12) 0.29424(6) 0.15916(11) 0.0619(9) Uani 1 1 d . . . . .
N22 N -0.02144(11) 0.28634(6) 0.42549(10) 0.0592(9) Uani 1 1 d . . . . .
N21 N -0.05664(11) 0.28751(6) 0.39030(10) 0.0607(9) Uani 1 1 d . . . . .
H21 H -0.056215 0.284555 0.363478 0.073 Uiso 1 1 calc R U . . .
O8 O 0.35749(12) 0.54370(7) 0.13975(11) 0.0898(11) Uani 1 1 d . . . . .
H8Z H 0.339716 0.533834 0.135476 0.108 Uiso 1 1 d R U . . .
N8 N 0.22182(12) 0.40863(5) 0.02889(12) 0.0625(9) Uani 1 1 d . . . . .
N9 N 0.31262(12) 0.30415(6) 0.16712(11) 0.0630(9) Uani 1 1 d . . . . .
N20 N -0.18808(12) 0.30017(7) 0.20242(10) 0.0657(10) Uani 1 1 d . . . . .
H20 H -0.199646 0.311285 0.207645 0.079 Uiso 1 1 calc R U . . .
N29 N -0.24574(13) 0.23328(6) 0.17355(12) 0.0675(10) Uani 1 1 d . . . . .
O42 O -0.06849(13) 0.37806(5) 0.51840(16) 0.0980(13) Uani 1 1 d . . . . .
N10 N 0.31864(12) 0.31059(6) 0.21089(11) 0.0654(10) Uani 1 1 d . . . . .
H10 H 0.306845 0.321565 0.216550 0.078 Uiso 1 1 calc R U . . .
O3 O 0.55585(15) 0.43959(6) 0.53064(14) 0.0968(12) Uani 1 1 d . . . . .
N18 N 0.02357(14) 0.48536(6) 0.04637(13) 0.0725(11) Uani 1 1 d . . . . .
H18 H 0.000842 0.478556 0.035150 0.087 Uiso 1 1 calc R U . . .
N27 N 0.11997(16) 0.30883(7) 0.73407(14) 0.0768(11) Uani 1 1 d . . . . .
N7 N 0.22056(13) 0.42731(5) 0.04881(13) 0.0653(9) Uani 1 1 d . . . . .
H7 H 0.234947 0.437392 0.043212 0.078 Uiso 1 1 calc R U . . .
C167 C 0.08427(12) 0.28815(5) 0.53688(12) 0.0485(9) Uani 1 1 d . . . . .
C67 C 0.29380(12) 0.29169(6) 0.02884(12) 0.0502(9) Uani 1 1 d . . . . .
C168 C 0.08054(13) 0.29649(6) 0.58192(12) 0.0499(9) Uani 1 1 d . . . . .
C166 C 0.12154(12) 0.28118(6) 0.53069(12) 0.0489(9) Uani 1 1 d . . . . .
H166 H 0.145607 0.281881 0.554774 0.059 Uiso 1 1 calc R U . . .
C177 C 0.14154(13) 0.34711(6) 0.60518(12) 0.0503(9) Uani 1 1 d . . . . .
C103 C 0.22933(13) 0.33889(6) 0.57453(12) 0.0512(9) Uani 1 1 d . . . . .
H103 H 0.225861 0.326435 0.587286 0.061 Uiso 1 1 calc R U . . .
O39 O 0.18308(15) 0.29248(7) 0.74607(13) 0.0995(12) Uani 1 1 d . . . . .
C163 C 0.04899(12) 0.28789(6) 0.50041(12) 0.0511(9) Uani 1 1 d . . . . .
N26 N 0.20991(15) 0.27094(6) 0.85069(13) 0.0785(12) Uani 1 1 d . . . . .
C165 C 0.12543(12) 0.27318(6) 0.49078(11) 0.0470(8) Uani 1 1 d . . . . .
N17 N 0.02432(15) 0.50193(6) 0.07336(13) 0.0715(11) Uani 1 1 d . . . . .
C178 C 0.13164(12) 0.32654(6) 0.60125(11) 0.0490(9) Uani 1 1 d . . . . .
H178 H 0.153457 0.317132 0.609577 0.059 Uiso 1 1 calc R U . . .
C176 C 0.10868(13) 0.36107(6) 0.59187(12) 0.0508(9) Uani 1 1 d . . . . .
C82 C 0.56523(13) 0.29945(6) 0.50681(12) 0.0525(9) Uani 1 1 d . . . . .
C187 C 0.18721(13) 0.35481(6) 0.62265(12) 0.0517(9) Uani 1 1 d . . . . .
C147 C -0.22169(12) 0.29257(6) -0.00796(12) 0.0504(9) Uani 1 1 d . . . . .
H147 H -0.223636 0.290058 -0.037903 0.060 Uiso 1 1 calc R U . . .
C146 C -0.19423(13) 0.28041(6) 0.02447(12) 0.0516(9) Uani 1 1 d . . . . .
C174 C 0.05801(13) 0.33362(6) 0.57313(12) 0.0532(9) Uani 1 1 d . . . . .
C66 C 0.26457(12) 0.30386(6) -0.00094(13) 0.0513(9) Uani 1 1 d . . . . .
H66 H 0.259557 0.301575 -0.031491 0.062 Uiso 1 1 calc R U . . .
C7 C 0.65211(13) 0.33963(6) 0.59841(12) 0.0531(10) Uani 1 1 d . . . . .
H7A H 0.674137 0.330313 0.606214 0.064 Uiso 1 1 calc R U . . .
N13 N 0.26566(14) 0.39666(6) 0.48837(15) 0.0738(11) Uani 1 1 d . . . . .
C192 C 0.20916(13) 0.35586(6) 0.58595(12) 0.0520(9) Uani 1 1 d . . . . .
C173 C 0.09039(12) 0.31932(6) 0.58534(11) 0.0489(9) Uani 1 1 d . . . . .
C86 C 0.60221(13) 0.29995(6) 0.54262(12) 0.0518(9) Uani 1 1 d . . . . .
C181 C -0.02961(15) 0.43266(6) 0.53225(13) 0.0563(10) Uani 1 1 d . . . . .
C102 C 0.25428(13) 0.33950(6) 0.54526(12) 0.0527(9) Uani 1 1 d . . . . .
C81 C 0.56487(13) 0.29138(6) 0.46510(14) 0.0571(10) Uani 1 1 d . . . . .
N2 N 0.52061(16) 0.41175(6) 0.54306(14) 0.0848(13) Uani 1 1 d . . . . .
H2 H 0.496848 0.406469 0.543301 0.102 Uiso 1 1 calc R U . . .
C56 C 0.23064(13) 0.35180(6) -0.03087(13) 0.0539(10) Uani 1 1 d . . . . .
C169 C 0.10678(13) 0.28446(6) 0.62225(12) 0.0530(9) Uani 1 1 d . . . . .
H16A H 0.136224 0.285610 0.622860 0.064 Uiso 1 1 calc R U . . .
H16B H 0.103562 0.290835 0.649253 0.064 Uiso 1 1 calc R U . . .
N1 N 0.55673(15) 0.40027(6) 0.55583(13) 0.0802(13) Uani 1 1 d . . . . .
C175 C 0.06662(14) 0.35462(6) 0.57728(12) 0.0543(10) Uani 1 1 d . . . . .
C84 C 0.63960(12) 0.28383(6) 0.49317(13) 0.0516(9) Uani 1 1 d . . . . .
C83 C 0.60234(13) 0.28351(6) 0.45894(13) 0.0559(10) Uani 1 1 d . . . . .
O21 O 0.32349(15) 0.40307(6) 0.44668(18) 0.1093(15) Uani 1 1 d . . . . .
C164 C 0.08952(13) 0.27362(6) 0.45396(11) 0.0519(9) Uani 1 1 d . . . . .
C85 C 0.63856(13) 0.29264(6) 0.53392(13) 0.0553(10) Uani 1 1 d . . . . .
H85 H 0.663745 0.293647 0.556475 0.066 Uiso 1 1 calc R U . . .
O27 O 0.09314(13) 0.49066(6) 0.05243(17) 0.1070(15) Uani 1 1 d . . . . .
C104 C 0.21188(13) 0.37404(6) 0.56391(13) 0.0567(10) Uani 1 1 d . . . . .
C158 C -0.13235(13) 0.28992(7) 0.31775(13) 0.0570(10) Uani 1 1 d . . . . .
H158 H -0.111955 0.281054 0.313205 0.068 Uiso 1 1 calc R U . . .
C145 C -0.16691(13) 0.26382(6) 0.01309(12) 0.0516(9) Uani 1 1 d . . . . .
C151 C -0.19176(12) 0.28477(6) 0.06921(12) 0.0527(9) Uani 1 1 d . . . . .
N5 N 0.31402(15) 0.51950(7) 0.17284(15) 0.0808(12) Uani 1 1 d . . . . .
C68 C 0.30074(12) 0.29512(6) 0.07401(12) 0.0518(9) Uani 1 1 d . . . . .
C148 C -0.24605(13) 0.30807(6) 0.00198(13) 0.0530(9) Uani 1 1 d . . . . .
C88 C 0.70607(13) 0.26355(6) 0.52888(13) 0.0531(9) Uani 1 1 d . . . . .
H88A H 0.731305 0.257992 0.523173 0.064 Uiso 1 1 calc R U . . .
H88B H 0.714856 0.273183 0.553346 0.064 Uiso 1 1 calc R U . . .
C180 C 0.01012(16) 0.42080(6) 0.55126(13) 0.0603(11) Uani 1 1 d . . . . .
C87 C 0.68056(13) 0.27512(6) 0.48649(13) 0.0520(9) Uani 1 1 d . . . . .
C59 C 0.25395(13) 0.35155(6) -0.06239(13) 0.0544(10) Uani 1 1 d . . . . .
H59 H 0.257239 0.339196 -0.075647 0.065 Uiso 1 1 calc R U . . .
O5 O 0.57665(15) 0.53710(8) 0.39500(13) 0.1109(15) Uani 1 1 d . . . . .
H5Z H 0.600852 0.541367 0.393538 0.133 Uiso 1 1 d R U . . .
C144 C -0.18943(13) 0.25178(6) -0.02950(12) 0.0545(10) Uani 1 1 d . . . . .
H14A H -0.214491 0.245535 -0.024799 0.065 Uiso 1 1 calc R U . . .
H14B H -0.198557 0.261326 -0.054093 0.065 Uiso 1 1 calc R U . . .
C162 C 0.05112(13) 0.28093(6) 0.45810(12) 0.0524(9) Uani 1 1 d . . . . .
C6 C 0.66173(14) 0.35995(6) 0.59795(12) 0.0567(10) Uani 1 1 d . . . . .
C150 C -0.21505(12) 0.30063(7) 0.08110(12) 0.0537(9) Uani 1 1 d . . . . .
C154 C -0.16623(13) 0.29576(7) 0.28179(13) 0.0610(11) Uani 1 1 d . . . . .
C70 C 0.28051(13) 0.31086(6) 0.08995(13) 0.0547(10) Uani 1 1 d . . . . .
C69 C 0.25084(13) 0.32286(6) 0.05874(13) 0.0550(10) Uani 1 1 d . . . . .
C126 C 0.08154(15) 0.55860(6) 0.26799(13) 0.0602(11) Uani 1 1 d . . . . .
H126 H 0.061909 0.569108 0.262914 0.072 Uiso 1 1 calc R U . . .
C134 C -0.00383(15) 0.55886(6) 0.16548(13) 0.0612(11) Uani 1 1 d . . . . .
H134 H -0.002760 0.570029 0.184156 0.073 Uiso 1 1 calc R U . . .
C65 C 0.24241(13) 0.31943(6) 0.01341(13) 0.0530(9) Uani 1 1 d . . . . .
N14 N 0.26829(14) 0.41455(6) 0.46660(15) 0.0773(11) Uani 1 1 d . . . . .
H14 H 0.251570 0.424534 0.467135 0.093 Uiso 1 1 calc R U . . .
C133 C 0.03392(14) 0.55126(6) 0.16090(13) 0.0569(10) Uani 1 1 d . . . . .
C149 C -0.24179(13) 0.31229(7) 0.04729(13) 0.0550(10) Uani 1 1 d . . . . .
C58 C 0.27223(14) 0.36867(6) -0.07477(13) 0.0544(10) Uani 1 1 d . . . . .
C78 C 0.38476(13) 0.31078(7) 0.36773(13) 0.0557(10) Uani 1 1 d . . . . .
C60 C 0.20990(13) 0.33264(6) -0.01949(13) 0.0549(10) Uani 1 1 d . . . . .
C179 C 0.03170(14) 0.36880(6) 0.56433(13) 0.0574(10) Uani 1 1 d . . . . .
H179 H 0.004337 0.363921 0.553387 0.069 Uiso 1 1 calc R U . . .
C159 C -0.12933(13) 0.29746(7) 0.36046(12) 0.0558(10) Uani 1 1 d . . . . .
C93 C 0.63127(14) 0.29799(6) 0.62694(14) 0.0583(10) Uani 1 1 d . . . . .
H93A H 0.623151 0.283754 0.625059 0.070 Uiso 1 1 calc R U . . .
H93B H 0.659713 0.298700 0.623956 0.070 Uiso 1 1 calc R U . . .
C101 C 0.27661(13) 0.32055(6) 0.53434(13) 0.0544(9) Uani 1 1 d . . . . .
N6 N 0.28380(15) 0.50485(7) 0.16889(15) 0.0807(12) Uani 1 1 d . . . . .
H6 H 0.273356 0.502281 0.190766 0.097 Uiso 1 1 calc R U . . .
C160 C -0.09230(14) 0.29356(7) 0.39979(13) 0.0567(10) Uani 1 1 d . . . . .
C8 C 0.61035(14) 0.33218(6) 0.58760(12) 0.0553(10) Uani 1 1 d . . . . .
C188 C 0.21231(14) 0.34222(6) 0.66326(13) 0.0563(10) Uani 1 1 d . . . . .
H18A H 0.198760 0.343637 0.687083 0.068 Uiso 1 1 calc R U . . .
H18B H 0.210709 0.327971 0.654707 0.068 Uiso 1 1 calc R U . . .
C35 C 0.41871(14) 0.57469(7) 0.23067(14) 0.0614(11) Uani 1 1 d . . . . .
H35 H 0.439293 0.584750 0.235293 0.074 Uiso 1 1 calc R U . . .
C5 C 0.70708(15) 0.36774(6) 0.61280(13) 0.0581(10) Uani 1 1 d . . . . .
C142 C -0.16337(14) 0.23533(6) -0.04322(13) 0.0587(10) Uani 1 1 d . . . . .
C186 C -0.02591(14) 0.45032(6) 0.50919(14) 0.0590(10) Uani 1 1 d . . . . .
H186 H 0.000354 0.454516 0.507009 0.071 Uiso 1 1 calc R U . . .
C55 C 0.22706(14) 0.37025(6) -0.01058(13) 0.0555(10) Uani 1 1 d . . . . .
C80 C 0.52693(14) 0.29205(7) 0.42709(14) 0.0615(11) Uani 1 1 d . . . . .
H80 H 0.527585 0.287478 0.398975 0.074 Uiso 1 1 calc R U . . .
C33 C 0.40550(15) 0.56808(7) 0.26747(14) 0.0623(11) Uani 1 1 d . . . . .
C137 C 0.03178(15) 0.53433(6) 0.13246(13) 0.0591(11) Uani 1 1 d . . . . .
C100 C 0.29675(14) 0.30784(7) 0.57614(12) 0.0565(10) Uani 1 1 d . . . . .
H10A H 0.306499 0.295056 0.566935 0.068 Uiso 1 1 calc R U . . .
H10B H 0.275432 0.304708 0.591238 0.068 Uiso 1 1 calc R U . . .
C92 C 0.60191(13) 0.30926(6) 0.58731(13) 0.0557(10) Uani 1 1 d . . . . .
C105 C 0.25874(13) 0.35798(6) 0.52601(13) 0.0564(10) Uani 1 1 d . . . . .
C135 C -0.04343(15) 0.55080(6) 0.14378(13) 0.0602(11) Uani 1 1 d . . . . .
C138 C -0.00720(15) 0.52540(6) 0.11089(14) 0.0599(11) Uani 1 1 d . . . . .
C161 C 0.01418(14) 0.28093(7) 0.41953(13) 0.0565(10) Uani 1 1 d . . . . .
H161 H 0.016182 0.277128 0.391371 0.068 Uiso 1 1 calc R U . . .
C2 C 0.77938(15) 0.36320(7) 0.67051(14) 0.0627(11) Uani 1 1 d . . . . .
C79 C 0.42245(14) 0.30787(7) 0.40666(13) 0.0593(10) Uani 1 1 d . . . . .
N16 N 0.18486(15) 0.50371(7) 0.33028(16) 0.0825(12) Uani 1 1 d . . . . .
C170 C 0.09614(15) 0.26194(6) 0.62365(13) 0.0596(10) Uani 1 1 d . . . . .
N3 N 0.47404(18) 0.49655(8) 0.43717(16) 0.0927(15) Uani 1 1 d . . . . .
H3 H 0.498092 0.491329 0.450602 0.111 Uiso 1 1 calc R U . . .
C61 C 0.18504(14) 0.32123(6) -0.06161(13) 0.0572(10) Uani 1 1 d . . . . .
H61A H 0.173251 0.308952 -0.052595 0.069 Uiso 1 1 calc R U . . .
H61B H 0.204326 0.317149 -0.078567 0.069 Uiso 1 1 calc R U . . .
C189 C 0.25859(14) 0.34800(7) 0.68165(14) 0.0607(11) Uani 1 1 d . . . . .
N25 N 0.40770(14) 0.36249(8) 0.50499(16) 0.0844(12) Uani 1 1 d . . . . .
C152 C -0.21174(13) 0.30563(7) 0.12739(12) 0.0589(10) Uani 1 1 d . . . . .
H152 H -0.225374 0.317078 0.134142 0.071 Uiso 1 1 calc R U . . .
C89 C 0.68149(14) 0.24602(7) 0.54358(15) 0.0624(11) Uani 1 1 d . . . . .
C10 C 0.62840(16) 0.37353(6) 0.58336(14) 0.0647(12) Uani 1 1 d . . . . .
C9 C 0.57846(16) 0.34619(7) 0.57579(14) 0.0669(12) Uani 1 1 d . . . . .
C11 C 0.58617(15) 0.36712(7) 0.57301(14) 0.0641(12) Uani 1 1 d . . . . .
C57 C 0.26964(16) 0.38684(6) -0.05230(14) 0.0627(11) Uani 1 1 d . . . . .
C127 C 0.09274(15) 0.55091(6) 0.23149(13) 0.0584(10) Uani 1 1 d . . . . .
C4 C 0.73385(14) 0.35576(6) 0.65290(13) 0.0577(10) Uani 1 1 d . . . . .
H4A H 0.720484 0.356496 0.676991 0.069 Uiso 1 1 calc R U . . .
H4B H 0.734216 0.341565 0.644365 0.069 Uiso 1 1 calc R U . . .
C153 C -0.16705(14) 0.28761(8) 0.23665(14) 0.0631(11) Uani 1 1 d . . . . .
C74 C 0.38227(13) 0.30423(7) 0.32447(13) 0.0567(10) Uani 1 1 d . . . . .
H74 H 0.404919 0.297481 0.318596 0.068 Uiso 1 1 calc R U . . .
C77 C 0.35081(14) 0.32043(7) 0.37645(15) 0.0638(11) Uani 1 1 d . . . . .
H77 H 0.352416 0.324505 0.405528 0.077 Uiso 1 1 calc R U . . .
C128 C 0.07608(15) 0.55996(7) 0.18484(14) 0.0623(11) Uani 1 1 d . . . . .
C136 C -0.04428(15) 0.53371(7) 0.11749(13) 0.0624(11) Uani 1 1 d . . . . .
C205 C -0.27347(16) 0.21805(7) 0.15925(15) 0.0667(11) Uani 1 1 d . . . . .
H205 H -0.288116 0.213464 0.178984 0.080 Uiso 1 1 calc R U . . .
O4 O 0.40420(15) 0.49585(7) 0.42236(18) 0.1214(17) Uani 1 1 d . . . . .
C106 C 0.23672(14) 0.37554(7) 0.53413(14) 0.0591(10) Uani 1 1 d . . . . .
C120 C 0.09758(14) 0.55171(6) 0.31195(14) 0.0601(10) Uani 1 1 d . . . . .
O40 O -0.00947(17) 0.30381(8) 0.67356(19) 0.1224(16) Uani 1 1 d . . . . .
C71 C 0.28879(14) 0.31583(7) 0.13706(13) 0.0589(10) Uani 1 1 d . . . . .
H71 H 0.276939 0.327446 0.145676 0.071 Uiso 1 1 calc R U . . .
C99 C 0.33440(15) 0.31859(8) 0.60980(14) 0.0676(12) Uani 1 1 d . . . . .
C54 C 0.24693(14) 0.38802(6) -0.02043(13) 0.0579(10) Uani 1 1 d . . . . .
C121 C 0.08395(15) 0.56056(7) 0.35120(13) 0.0607(11) Uani 1 1 d . . . . .
N15 N 0.21348(15) 0.48808(7) 0.33651(17) 0.0841(13) Uani 1 1 d . . . . .
H15 H 0.218758 0.482188 0.313951 0.101 Uiso 1 1 calc R U . . .
C129 C 0.07558(16) 0.58369(6) 0.18632(13) 0.0627(11) Uani 1 1 d . . . . .
H12A H 0.065161 0.588724 0.155913 0.075 Uiso 1 1 calc R U . . .
H12B H 0.055748 0.587919 0.202501 0.075 Uiso 1 1 calc R U . . .
C182 C -0.06842(15) 0.42665(7) 0.53635(14) 0.0597(10) Uani 1 1 d . . . . .
H182 H -0.070628 0.414939 0.552378 0.072 Uiso 1 1 calc R U . . .
C62 C 0.14910(15) 0.33379(7) -0.09223(15) 0.0656(12) Uani 1 1 d . . . . .
O37 O 0.44956(15) 0.38604(7) 0.54770(16) 0.1081(14) Uani 1 1 d . . . . .
C73 C 0.34589(14) 0.30779(7) 0.29013(14) 0.0600(10) Uani 1 1 d . . . . .
C117 C 0.13748(16) 0.52665(7) 0.28372(16) 0.0680(12) Uani 1 1 d . . . . .
C94 C 0.63186(16) 0.30587(7) 0.67333(14) 0.0653(11) Uani 1 1 d . . . . .
N4 N 0.47154(19) 0.51404(8) 0.41105(15) 0.0894(14) Uani 1 1 d . . . . .
C25 C 0.50293(17) 0.57600(8) 0.33388(14) 0.0719(13) Uani 1 1 d . . . . .
H25 H 0.502815 0.587979 0.317877 0.086 Uiso 1 1 calc R U . . .
O43 O -0.05513(16) 0.46504(9) 0.02697(18) 0.1191(16) Uani 1 1 d . . . . .
C38 C 0.40279(15) 0.56705(8) 0.18781(14) 0.0681(12) Uani 1 1 d . . . . .
C27 C 0.46462(17) 0.56824(8) 0.33702(14) 0.0678(12) Uani 1 1 d . . . . .
C72 C 0.34361(15) 0.29926(8) 0.24500(14) 0.0655(12) Uani 1 1 d . . . . .
C75 C 0.31252(15) 0.31792(8) 0.29953(15) 0.0681(12) Uani 1 1 d . . . . .
H75 H 0.288412 0.320580 0.276394 0.082 Uiso 1 1 calc R U . . .
C122 C 0.08025(16) 0.58426(7) 0.34823(15) 0.0646(11) Uani 1 1 d . . . . .
H12C H 0.059542 0.587855 0.320489 0.078 Uiso 1 1 calc R U . . .
H12D H 0.069888 0.589108 0.372692 0.078 Uiso 1 1 calc R U . . .
C28 C 0.42254(15) 0.57776(7) 0.31394(14) 0.0641(11) Uani 1 1 d . . . . .
C119 C 0.12632(15) 0.53583(7) 0.31866(15) 0.0659(11) Uani 1 1 d . . . . .
C183 C -0.10440(16) 0.43808(7) 0.51651(16) 0.0669(11) Uani 1 1 d . . . . .
H183 H -0.130609 0.433951 0.518949 0.080 Uiso 1 1 calc R U . . .
C139 C -0.00990(18) 0.50804(7) 0.08127(15) 0.0675(12) Uani 1 1 d . . . . .
H139 H -0.035469 0.501578 0.068491 0.081 Uiso 1 1 calc R U . . .
C52 C 0.19647(15) 0.42957(7) 0.07716(17) 0.0677(12) Uani 1 1 d . . . . .
C1 C 0.80453(16) 0.34890(7) 0.70669(15) 0.0693(12) Uani 1 1 d . . . . .
H1A H 0.793472 0.349409 0.732168 0.104 Uiso 1 1 calc R U . . .
H1B H 0.833553 0.353020 0.715465 0.104 Uiso 1 1 calc R U . . .
H1C H 0.802415 0.335243 0.695245 0.104 Uiso 1 1 calc R U . . .
C130 C 0.11759(17) 0.59373(7) 0.20774(15) 0.0702(13) Uani 1 1 d . . . . .
C53 C 0.24380(15) 0.40731(7) 0.00081(15) 0.0619(11) Uani 1 1 d . . . . .
H53 H 0.257652 0.418715 -0.005843 0.074 Uiso 1 1 calc R U . . .
C76 C 0.31419(14) 0.32415(7) 0.34242(15) 0.0644(11) Uani 1 1 d . . . . .
H76 H 0.291346 0.330682 0.348396 0.077 Uiso 1 1 calc R U . . .
C36 C 0.35920(16) 0.54400(8) 0.21735(15) 0.0676(12) Uani 1 1 d . . . . .
N30 N -0.10492(16) 0.36394(7) 0.4525(2) 0.0984(16) Uani 1 1 d . . . . .
C118 C 0.12057(16) 0.53445(7) 0.23941(16) 0.0671(12) Uani 1 1 d . . . . .
C24 C 0.46551(17) 0.55031(8) 0.36113(15) 0.0704(13) Uani 1 1 d . . . . .
C34 C 0.37560(15) 0.55258(7) 0.25982(15) 0.0632(11) Uani 1 1 d . . . . .
C157 C -0.16013(14) 0.31003(8) 0.36788(14) 0.0645(11) Uani 1 1 d . . . . .
H157 H -0.158687 0.314338 0.396761 0.077 Uiso 1 1 calc R U . . .
C107 C 0.23957(16) 0.39485(7) 0.51221(16) 0.0675(12) Uani 1 1 d . . . . .
H107 H 0.222709 0.405775 0.515380 0.081 Uiso 1 1 calc R U . . .
C185 C -0.06200(15) 0.46183(7) 0.48916(15) 0.0655(12) Uani 1 1 d . . . . .
O9 O 0.28872(19) 0.49576(9) 0.10122(18) 0.136(2) Uani 1 1 d . . . . .
C12 C 0.55083(19) 0.38098(8) 0.55967(15) 0.0807(16) Uani 1 1 d . . . . .
H12 H 0.523519 0.375943 0.553791 0.097 Uiso 1 1 calc R U . . .
C29 C 0.42393(17) 0.60117(7) 0.31112(16) 0.0750(14) Uani 1 1 d . . . . .
H29 H 0.448575 0.608506 0.323093 0.090 Uiso 1 1 calc R U . . .
C3 C 0.78126(17) 0.38507(7) 0.68837(16) 0.0722(13) Uani 1 1 d . . . . .
H3A H 0.769227 0.385491 0.713154 0.108 Uiso 1 1 calc R U . . .
H3B H 0.765641 0.393908 0.665053 0.108 Uiso 1 1 calc R U . . .
H3C H 0.810074 0.389476 0.698065 0.108 Uiso 1 1 calc R U . . .
C51 C 0.19840(16) 0.44955(7) 0.10011(16) 0.0669(12) Uani 1 1 d . . . . .
C26 C 0.54204(17) 0.56648(9) 0.35395(15) 0.0762(14) Uani 1 1 d . . . . .
C172 C 0.12460(18) 0.25235(8) 0.66586(16) 0.0761(14) Uani 1 1 d . . . . .
H17A H 0.152265 0.258196 0.672047 0.114 Uiso 1 1 calc R U . . .
H17B H 0.126307 0.237931 0.661547 0.114 Uiso 1 1 calc R U . . .
H17C H 0.113182 0.254870 0.690602 0.114 Uiso 1 1 calc R U . . .
C123 C 0.12152(17) 0.59527(8) 0.35005(15) 0.0734(13) Uani 1 1 d . . . . .
C143 C -0.15297(18) 0.21791(7) -0.00885(16) 0.0720(12) Uani 1 1 d . . . . .
H9 H -0.178536 0.212888 -0.003704 0.108 Uiso 1 1 calc R U . . .
H13 H -0.134643 0.222863 0.018766 0.108 Uiso 1 1 calc R U . . .
H14C H -0.139233 0.207095 -0.020154 0.108 Uiso 1 1 calc R U . . .
C199 C 0.1582(2) 0.30611(9) 0.72982(18) 0.0799(15) Uani 1 1 d . . . . .
H199 H 0.167319 0.315642 0.712463 0.096 Uiso 1 1 calc R U . . .
C184 C -0.10076(16) 0.45543(7) 0.49344(16) 0.0671(12) Uani 1 1 d . . . . .
H184 H -0.124725 0.463067 0.480376 0.080 Uiso 1 1 calc R U . . .
C63 C 0.12912(17) 0.32208(8) -0.13440(17) 0.0798(15) Uani 1 1 d . . . . .
H63A H 0.149959 0.319189 -0.149813 0.120 Uiso 1 1 calc R U . . .
H63B H 0.106865 0.330038 -0.153378 0.120 Uiso 1 1 calc R U . . .
H63C H 0.117784 0.309530 -0.126891 0.120 Uiso 1 1 calc R U . . .
C44 C 0.32838(17) 0.52815(7) 0.21118(18) 0.0719(12) Uani 1 1 d . . . . .
H44 H 0.318618 0.524048 0.235156 0.086 Uiso 1 1 calc R U . . .
N28 N -0.04575(16) 0.28665(9) 0.6108(2) 0.1026(16) Uani 1 1 d . . . . .
C190 C 0.27940(16) 0.33399(8) 0.72089(15) 0.0733(13) Uani 1 1 d . . . . .
H19A H 0.269259 0.337330 0.746135 0.110 Uiso 1 1 calc R U . . .
H19B H 0.309411 0.335785 0.728732 0.110 Uiso 1 1 calc R U . . .
H19C H 0.272586 0.320086 0.712405 0.110 Uiso 1 1 calc R U . . .
C50 C 0.23169(16) 0.46271(7) 0.10350(17) 0.0689(12) Uani 1 1 d . . . . .
H50 H 0.252570 0.459514 0.089758 0.083 Uiso 1 1 calc R U . . .
C30 C 0.38239(17) 0.61161(8) 0.28745(17) 0.0764(14) Uani 1 1 d . . . . .
C155 C -0.19581(16) 0.30904(9) 0.28970(15) 0.0785(15) Uani 1 1 d . . . . .
H155 H -0.218049 0.313255 0.265842 0.094 Uiso 1 1 calc R U . . .
C196 C 0.23692(19) 0.28600(8) 0.84949(17) 0.0788(14) Uani 1 1 d . . . . .
H196 H 0.247155 0.286520 0.824482 0.095 Uiso 1 1 calc R U . . .
C141 C -0.18582(18) 0.22724(7) -0.08919(15) 0.0730(13) Uani 1 1 d . . . . .
H14D H -0.211759 0.220889 -0.088300 0.109 Uiso 1 1 calc R U . . .
H14E H -0.168220 0.217425 -0.098189 0.109 Uiso 1 1 calc R U . . .
H14F H -0.191724 0.238280 -0.110257 0.109 Uiso 1 1 calc R U . . .
C37 C 0.37300(17) 0.55142(8) 0.18162(15) 0.0721(13) Uani 1 1 d . . . . .
C140 C 0.06143(18) 0.48015(8) 0.03813(18) 0.0773(14) Uani 1 1 d . . . . .
C14 C 0.4810(2) 0.44180(8) 0.51416(18) 0.0832(16) Uani 1 1 d . . . . .
C39 C 0.41603(19) 0.57576(10) 0.14876(15) 0.0859(17) Uani 1 1 d . . . . .
C90 C 0.67092(19) 0.22926(8) 0.50847(19) 0.0822(15) Uani 1 1 d . . . . .
H90A H 0.696523 0.223522 0.504845 0.123 Uiso 1 1 calc R U . . .
H90B H 0.654672 0.234846 0.480477 0.123 Uiso 1 1 calc R U . . .
H90C H 0.654909 0.218819 0.517920 0.123 Uiso 1 1 calc R U . . .
C91 C 0.7072(2) 0.23739(8) 0.58799(19) 0.0855(15) Uani 1 1 d . . . . .
H91A H 0.692369 0.226132 0.596256 0.128 Uiso 1 1 calc R U . . .
H91B H 0.711460 0.247760 0.610577 0.128 Uiso 1 1 calc R U . . .
H91C H 0.733975 0.232828 0.585257 0.128 Uiso 1 1 calc R U . . .
C114 C 0.26496(18) 0.46591(8) 0.38245(18) 0.0789(14) Uani 1 1 d . . . . .
C191 C 0.26465(16) 0.37002(7) 0.69457(16) 0.0718(12) Uani 1 1 d . . . . .
H19D H 0.251878 0.372793 0.718194 0.108 Uiso 1 1 calc R U . . .
H19E H 0.251707 0.378359 0.669106 0.108 Uiso 1 1 calc R U . . .
H19F H 0.294225 0.373018 0.704665 0.108 Uiso 1 1 calc R U . . .
C13 C 0.5222(2) 0.43124(8) 0.53017(19) 0.0857(17) Uani 1 1 d . . . . .
C197 C 0.19087(19) 0.26928(8) 0.88660(19) 0.0823(15) Uani 1 1 d . . . . .
H19G H 0.202341 0.279507 0.908673 0.123 Uiso 1 1 calc R U . . .
H19H H 0.196510 0.256034 0.899975 0.123 Uiso 1 1 calc R U . . .
H19I H 0.160983 0.271184 0.875270 0.123 Uiso 1 1 calc R U . . .
C116 C 0.16759(17) 0.50984(8) 0.29058(19) 0.0782(14) Uani 1 1 d . . . . .
H116 H 0.174053 0.503723 0.266322 0.094 Uiso 1 1 calc R U . . .
C131 C 0.1123(2) 0.61699(7) 0.20504(16) 0.0788(14) Uani 1 1 d . . . . .
H13A H 0.104421 0.621161 0.174249 0.118 Uiso 1 1 calc R U . . .
H13B H 0.138371 0.623372 0.220558 0.118 Uiso 1 1 calc R U . . .
H13C H 0.090673 0.620954 0.218644 0.118 Uiso 1 1 calc R U . . .
C96 C 0.65855(19) 0.29192(9) 0.70910(17) 0.0844(16) Uani 1 1 d . . . . .
H96A H 0.657248 0.296416 0.738065 0.127 Uiso 1 1 calc R U . . .
H96B H 0.687244 0.292277 0.707774 0.127 Uiso 1 1 calc R U . . .
H96C H 0.648013 0.278244 0.704038 0.127 Uiso 1 1 calc R U . . .
C46 C 0.23407(19) 0.48081(8) 0.12753(18) 0.0775(14) Uani 1 1 d . . . . .
C207 C -0.22141(17) 0.24130(8) 0.14552(17) 0.0755(13) Uani 1 1 d . . . . .
H20A H -0.192270 0.241986 0.162243 0.113 Uiso 1 1 calc R U . . .
H20B H -0.231330 0.254706 0.135559 0.113 Uiso 1 1 calc R U . . .
H20C H -0.224405 0.232574 0.120064 0.113 Uiso 1 1 calc R U . . .
C156 C -0.19320(16) 0.31623(9) 0.33228(15) 0.0777(14) Uani 1 1 d . . . . .
H156 H -0.213490 0.325142 0.336889 0.093 Uiso 1 1 calc R U . . .
C49 C 0.16615(18) 0.45492(8) 0.11788(17) 0.0769(13) Uani 1 1 d . . . . .
H49 H 0.143463 0.446118 0.114849 0.092 Uiso 1 1 calc R U . . .
C208 C -0.09663(18) 0.37835(8) 0.4831(2) 0.0865(16) Uani 1 1 d . . . . .
H208 H -0.113757 0.389838 0.477486 0.104 Uiso 1 1 calc R U . . .
C108 C 0.29790(17) 0.41604(8) 0.44432(19) 0.0764(14) Uani 1 1 d . . . . .
C32 C 0.34527(18) 0.60402(9) 0.30303(17) 0.0812(15) Uani 1 1 d . . . . .
H32A H 0.351148 0.605920 0.334786 0.122 Uiso 1 1 calc R U . . .
H32B H 0.340800 0.589816 0.296050 0.122 Uiso 1 1 calc R U . . .
H32C H 0.320432 0.611545 0.288095 0.122 Uiso 1 1 calc R U . . .
C22 C 0.5036(2) 0.53990(9) 0.38121(16) 0.0851(17) Uani 1 1 d . . . . .
C23 C 0.54166(19) 0.54828(10) 0.37614(16) 0.0833(16) Uani 1 1 d . . . . .
C109 C 0.29615(17) 0.43477(7) 0.41674(18) 0.0729(13) Uani 1 1 d . . . . .
C21 C 0.5047(2) 0.52137(11) 0.40652(18) 0.0927(18) Uani 1 1 d . . . . .
H21A H 0.530260 0.514944 0.419415 0.111 Uiso 1 1 calc R U . . .
C31 C 0.3871(2) 0.63448(9) 0.2933(2) 0.099(2) Uani 1 1 d . . . . .
H31A H 0.393395 0.637821 0.324492 0.149 Uiso 1 1 calc R U . . .
H31B H 0.361325 0.641009 0.277306 0.149 Uiso 1 1 calc R U . . .
H31C H 0.409628 0.639103 0.281709 0.149 Uiso 1 1 calc R U . . .
C98 C 0.3477(2) 0.30585(10) 0.65247(19) 0.0990(19) Uani 1 1 d . . . . .
H98A H 0.358519 0.292985 0.645931 0.148 Uiso 1 1 calc R U . . .
H98B H 0.323837 0.303611 0.663776 0.148 Uiso 1 1 calc R U . . .
H98C H 0.369245 0.312935 0.674518 0.148 Uiso 1 1 calc R U . . .
C19 C 0.48018(19) 0.45926(8) 0.48879(19) 0.0852(16) Uani 1 1 d . . . . .
H19 H 0.505125 0.464251 0.484468 0.102 Uiso 1 1 calc R U . . .
C193 C 0.4161(2) 0.38063(10) 0.5172(2) 0.0908(16) Uani 1 1 d . . . . .
H193 H 0.397136 0.390715 0.503395 0.109 Uiso 1 1 calc R U . . .
C132 C 0.15185(19) 0.58725(8) 0.1871(2) 0.0856(16) Uani 1 1 d . . . . .
H13D H 0.155294 0.572740 0.189483 0.128 Uiso 1 1 calc R U . . .
H13E H 0.177827 0.593768 0.202487 0.128 Uiso 1 1 calc R U . . .
H13F H 0.144217 0.591112 0.156081 0.128 Uiso 1 1 calc R U . . .
C95 C 0.58755(19) 0.30766(9) 0.67892(18) 0.0864(16) Uani 1 1 d . . . . .
H95A H 0.571755 0.317465 0.657998 0.130 Uiso 1 1 calc R U . . .
H95B H 0.589232 0.311990 0.708860 0.130 Uiso 1 1 calc R U . . .
H95C H 0.573768 0.294668 0.673414 0.130 Uiso 1 1 calc R U . . .
O22 O 0.2240(3) 0.48915(11) 0.4123(2) 0.175(3) Uani 1 1 d . . . . .
C171 C 0.05062(17) 0.25852(9) 0.6220(2) 0.0827(15) Uani 1 1 d . . . . .
H17D H 0.044285 0.265620 0.646310 0.124 Uiso 1 1 calc R U . . .
H17E H 0.045671 0.244218 0.624427 0.124 Uiso 1 1 calc R U . . .
H17F H 0.032904 0.263542 0.594091 0.124 Uiso 1 1 calc R U . . .
C97 C 0.37059(17) 0.32186(11) 0.5896(2) 0.0932(18) Uani 1 1 d . . . . .
H97A H 0.393404 0.328436 0.611082 0.140 Uiso 1 1 calc R U . . .
H97B H 0.361421 0.330278 0.563448 0.140 Uiso 1 1 calc R U . . .
H97C H 0.379930 0.308955 0.581425 0.140 Uiso 1 1 calc R U . . .
C45 C 0.2707(2) 0.49455(9) 0.1302(2) 0.0890(17) Uani 1 1 d . . . . .
C47 C 0.20063(19) 0.48609(9) 0.14532(18) 0.0805(14) Uani 1 1 d . . . . .
H47 H 0.201499 0.498342 0.160551 0.097 Uiso 1 1 calc R U . . .
C40 C 0.41550(18) 0.59960(11) 0.14898(19) 0.0943(19) Uani 1 1 d . . . . .
H40A H 0.435387 0.604412 0.176225 0.113 Uiso 1 1 calc R U . . .
H40B H 0.424821 0.604531 0.123886 0.113 Uiso 1 1 calc R U . . .
C48 C 0.16691(19) 0.47335(9) 0.1404(2) 0.0862(15) Uani 1 1 d . . . . .
H48 H 0.144740 0.476935 0.151943 0.103 Uiso 1 1 calc R U . . .
C110 C 0.26692(18) 0.45005(8) 0.41250(19) 0.0807(15) Uani 1 1 d . . . . .
H110 H 0.248175 0.449767 0.429991 0.097 Uiso 1 1 calc R U . . .
C125 C 0.1113(2) 0.61767(8) 0.3389(2) 0.0889(16) Uani 1 1 d . . . . .
H1 H 0.094625 0.622861 0.357275 0.133 Uiso 1 1 calc R U . . .
H4 H 0.095873 0.618926 0.307919 0.133 Uiso 1 1 calc R U . . .
H5 H 0.137048 0.625299 0.344414 0.133 Uiso 1 1 calc R U . . .
N31 N -0.1087(2) 0.44652(11) -0.0201(2) 0.1169(19) Uani 1 1 d . . . . .
C18 C 0.4421(2) 0.46950(8) 0.4696(2) 0.0898(17) Uani 1 1 d . . . . .
C64 C 0.11746(18) 0.34028(9) -0.0693(2) 0.0915(18) Uani 1 1 d . . . . .
H64A H 0.092840 0.345310 -0.090958 0.137 Uiso 1 1 calc R U . . .
H64B H 0.129149 0.350859 -0.048166 0.137 Uiso 1 1 calc R U . . .
H64C H 0.109889 0.328876 -0.053779 0.137 Uiso 1 1 calc R U . . .
C206 C -0.2430(2) 0.24299(10) 0.21609(18) 0.0960(18) Uani 1 1 d . . . . .
H20D H -0.253743 0.256628 0.211011 0.144 Uiso 1 1 calc R U . . .
H20E H -0.214160 0.243345 0.233742 0.144 Uiso 1 1 calc R U . . .
H20F H -0.259427 0.235413 0.231721 0.144 Uiso 1 1 calc R U . . .
C202 C -0.02384(19) 0.30213(11) 0.6332(3) 0.0964(18) Uani 1 1 d . . . . .
H202 H -0.018901 0.312960 0.616085 0.116 Uiso 1 1 calc R U . . .
C201 C 0.0942(2) 0.32548(10) 0.7119(2) 0.0968(18) Uani 1 1 d . . . . .
H20G H 0.092732 0.335686 0.733509 0.145 Uiso 1 1 calc R U . . .
H20H H 0.066400 0.320601 0.697399 0.145 Uiso 1 1 calc R U . . .
H20I H 0.106408 0.331266 0.689977 0.145 Uiso 1 1 calc R U . . .
C20 C 0.4388(2) 0.48817(10) 0.4409(2) 0.098(2) Uani 1 1 d . . . . .
C113 C 0.2949(2) 0.46733(9) 0.3600(2) 0.0888(16) Uani 1 1 d . . . . .
H113 H 0.294128 0.477858 0.339806 0.107 Uiso 1 1 calc R U . . .
C124 C 0.1532(2) 0.59344(14) 0.3962(2) 0.120(3) Uani 1 1 d . . . . .
H8 H 0.176933 0.602100 0.397549 0.180 Uiso 1 1 calc R U . . .
H12E H 0.162530 0.579574 0.401221 0.180 Uiso 1 1 calc R U . . .
H12F H 0.140015 0.597483 0.418763 0.180 Uiso 1 1 calc R U . . .
C15 C 0.4435(2) 0.43479(9) 0.5214(2) 0.0930(19) Uani 1 1 d . . . . .
H15A H 0.443790 0.423181 0.538581 0.112 Uiso 1 1 calc R U . . .
C111 C 0.3261(2) 0.43641(10) 0.3943(2) 0.0959(19) Uani 1 1 d . . . . .
H111 H 0.346461 0.426326 0.396926 0.115 Uiso 1 1 calc R U . . .
C16 C 0.4063(2) 0.44484(9) 0.5033(2) 0.102(2) Uani 1 1 d . . . . .
H16 H 0.381626 0.440075 0.508591 0.122 Uiso 1 1 calc R U . . .
C200 C 0.1006(3) 0.29437(12) 0.7575(2) 0.110(2) Uani 1 1 d . . . . .
H20J H 0.119776 0.283341 0.768413 0.166 Uiso 1 1 calc R U . . .
H20K H 0.075221 0.289153 0.737326 0.166 Uiso 1 1 calc R U . . .
H20L H 0.093986 0.301017 0.782183 0.166 Uiso 1 1 calc R U . . .
C17 C 0.4053(2) 0.46217(10) 0.4772(2) 0.108(2) Uani 1 1 d . . . . .
H17 H 0.379916 0.468833 0.464834 0.129 Uiso 1 1 calc R U . . .
C210 C -0.1398(2) 0.36594(11) 0.4114(2) 0.108(2) Uani 1 1 d . . . . .
H21B H -0.155563 0.378047 0.413001 0.161 Uiso 1 1 calc R U . . .
H21C H -0.157912 0.354281 0.408220 0.161 Uiso 1 1 calc R U . . .
H21D H -0.128605 0.366783 0.385997 0.161 Uiso 1 1 calc R U . . .
C198 C 0.1991(3) 0.25503(10) 0.8173(2) 0.109(2) Uani 1 1 d . . . . .
H19J H 0.208649 0.258768 0.791892 0.164 Uiso 1 1 calc R U . . .
H19K H 0.169072 0.253214 0.808076 0.164 Uiso 1 1 calc R U . . .
H19L H 0.212372 0.242532 0.829759 0.164 Uiso 1 1 calc R U . . .
C195 C 0.3735(2) 0.35765(10) 0.4685(3) 0.106(2) Uani 1 1 d . . . . .
H19M H 0.358938 0.346093 0.475871 0.159 Uiso 1 1 calc R U . . .
H19N H 0.383548 0.354467 0.443114 0.159 Uiso 1 1 calc R U . . .
H19O H 0.354686 0.369058 0.461562 0.159 Uiso 1 1 calc R U . . .
C211 C -0.0832(2) 0.46323(12) -0.0098(3) 0.110(2) Uani 1 1 d . . . . .
H211 H -0.086716 0.473686 -0.030690 0.132 Uiso 1 1 calc R U . . .
C41 C 0.3735(2) 0.60826(14) 0.1461(3) 0.119(3) Uani 1 1 d . . . . .
C115 C 0.2335(2) 0.48201(10) 0.3793(2) 0.0949(18) Uani 1 1 d . . . . .
C084 C -0.0258(3) 0.23552(12) 0.4240(4) 0.135(3) Uani 1 1 d . . . . .
H084 H -0.041526 0.240479 0.442352 0.162 Uiso 1 1 calc R U . . .
O44 O -0.0437(3) 0.23467(12) 0.3851(3) 0.175(3) Uani 1 1 d . . . . .
C194 C 0.4376(2) 0.34543(10) 0.5233(3) 0.1015(19) Uani 1 1 d . . . . .
H19P H 0.458230 0.344536 0.506951 0.152 Uiso 1 1 calc R U . . .
H19Q H 0.422207 0.332855 0.520493 0.152 Uiso 1 1 calc R U . . .
H19R H 0.451373 0.347951 0.554354 0.152 Uiso 1 1 calc R U . . .
C203 C -0.0551(3) 0.26974(13) 0.6351(4) 0.136(3) Uani 1 1 d . . . . .
H20M H -0.049188 0.273234 0.666218 0.204 Uiso 1 1 calc R U . . .
H20N H -0.038147 0.258301 0.631768 0.204 Uiso 1 1 calc R U . . .
H20O H -0.084400 0.266271 0.623705 0.204 Uiso 1 1 calc R U . . .
N32 N 0.0109(4) 0.23063(18) 0.4430(4) 0.244(8) Uani 1 1 d . . . . .
C112 C 0.3260(2) 0.45314(11) 0.3677(3) 0.111(2) Uani 1 1 d . . . . .
H112 H 0.347828 0.454799 0.354526 0.133 Uiso 1 1 calc R U . . .
C204 C -0.0616(3) 0.28696(18) 0.5629(3) 0.156(4) Uani 1 1 d . . . . .
H20P H -0.090744 0.290883 0.554556 0.234 Uiso 1 1 calc R U . . .
H20Q H -0.058915 0.273642 0.551221 0.234 Uiso 1 1 calc R U . . .
H20R H -0.045735 0.296558 0.550791 0.234 Uiso 1 1 calc R U . . .
C209 C -0.0806(3) 0.34522(12) 0.4606(3) 0.139(3) Uani 1 1 d . . . . .
H20S H -0.067674 0.343071 0.436898 0.209 Uiso 1 1 calc R U . . .
H20T H -0.098949 0.333996 0.461716 0.209 Uiso 1 1 calc R U . . .
H20U H -0.059216 0.346214 0.488621 0.209 Uiso 1 1 calc R U . . .
C43 C 0.3774(3) 0.63095(16) 0.1578(5) 0.189(6) Uani 1 1 d . . . . .
H43A H 0.383427 0.638404 0.133767 0.283 Uiso 1 1 calc R U . . .
H43B H 0.399814 0.632931 0.184728 0.283 Uiso 1 1 calc R U . . .
H43C H 0.351409 0.635737 0.162350 0.283 Uiso 1 1 calc R U . . .
C212 C -0.1048(4) 0.42767(16) 0.0071(4) 0.156(4) Uani 1 1 d . . . . .
H21E H -0.094109 0.416854 -0.007469 0.235 Uiso 1 1 calc R U . . .
H21F H -0.131916 0.423932 0.010238 0.235 Uiso 1 1 calc R U . . .
H21G H -0.085709 0.430026 0.036173 0.235 Uiso 1 1 calc R U . . .
C08Q C 0.0340(3) 0.23146(19) 0.4864(4) 0.187(6) Uani 1 1 d . . . . .
H08A H 0.017378 0.237394 0.504035 0.280 Uiso 1 1 calc R U . . .
H08B H 0.058652 0.239630 0.488851 0.280 Uiso 1 1 calc R U . . .
H08C H 0.042318 0.217946 0.496969 0.280 Uiso 1 1 calc R U . . .
C213 C -0.1375(3) 0.44456(19) -0.0643(3) 0.160(4) Uani 1 1 d . . . . .
H21H H -0.137740 0.456994 -0.080644 0.240 Uiso 1 1 calc R U . . .
H21I H -0.165348 0.441831 -0.061869 0.240 Uiso 1 1 calc R U . . .
H21J H -0.128600 0.433552 -0.079886 0.240 Uiso 1 1 calc R U . . .
C42 C 0.3430(4) 0.6057(3) 0.1009(4) 0.274(10) Uani 1 1 d . . . . .
H42A H 0.333394 0.618844 0.088712 0.410 Uiso 1 1 calc R U . . .
H42B H 0.319409 0.597755 0.103431 0.410 Uiso 1 1 calc R U . . .
H42C H 0.356723 0.598894 0.081431 0.410 Uiso 1 1 calc R U . . .
C300 C 0.0379(6) 0.2175(3) 0.4170(10) 0.343(18) Uani 1 1 d . . . . .
H30A H 0.022532 0.216333 0.385956 0.515 Uiso 1 1 d R U . . .
H30B H 0.043010 0.204211 0.430056 0.515 Uiso 1 1 d R U . . .
H30C H 0.064247 0.224236 0.419452 0.515 Uiso 1 1 d 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 0.0181 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
C151 O29 H29Z 119.2 . . ?
C163 O33 H33Z 119.1 . . ?
C68 O14 H14Z 119.6 . . ?
C82 O17 H17Z 119.4 . . ?
C176 O35 H35Z 119.1 . . ?
C164 O32 H32Z 121.1 . . ?
C83 O18 H18Z 119.8 . . ?
C69 O13 H13Z 119.2 . . ?
C174 O34 H34Z 119.9 . . ?
C104 O19 H19Z 120.8 . . ?
C55 O12 H12Z 119.7 . . ?
C149 O28 H28Z 120.4 . . ?
C105 O20 H20Z 119.7 . . ?
C136 O26 H26Z 119.8 . . ?
C137 O25 H25Z 119.5 . . ?
C10 O1 H1Z 118.4 . . ?
C57 O11 H11Z 120.5 . . ?
C118 O24 H24Z 119.5 . . ?
C179 N24 N23 117.2(4) . . ?
C119 O23 H23Z 120.1 . . ?
C34 O7 H7Z 119.9 . . ?
C180 N23 N24 118.8(4) . . ?
C180 N23 H23 120.6 . . ?
N24 N23 H23 120.6 . . ?
C9 O2 H2Z 119.8 . . ?
C79 N11 N12 116.9(3) . . ?
C79 N11 H11 121.6 . . ?
N12 N11 H11 121.6 . . ?
C24 O6 H6Z 119.6 . . ?
C80 N12 N11 119.4(4) . . ?
C152 N19 N20 116.6(4) . . ?
C161 N22 N21 120.7(4) . . ?
C160 N21 N22 116.3(3) . . ?
C160 N21 H21 121.8 . . ?
N22 N21 H21 121.8 . . ?
C37 O8 H8Z 119.3 . . ?
C53 N8 N7 117.3(4) . . ?
C71 N9 N10 114.9(4) . . ?
C153 N20 N19 117.5(4) . . ?
C153 N20 H20 121.3 . . ?
N19 N20 H20 121.3 . . ?
C205 N29 C207 121.0(4) . . ?
C205 N29 C206 119.5(5) . . ?
C207 N29 C206 119.2(4) . . ?
C72 N10 N9 119.1(4) . . ?
C72 N10 H10 120.4 . . ?
N9 N10 H10 120.4 . . ?
N17 N18 C140 116.4(4) . . ?
N17 N18 H18 121.8 . . ?
C140 N18 H18 121.8 . . ?
C199 N27 C201 120.7(5) . . ?
C199 N27 C200 122.0(6) . . ?
C201 N27 C200 117.1(6) . . ?
C52 N7 N8 119.1(4) . . ?
C52 N7 H7 120.4 . . ?
N8 N7 H7 120.4 . . ?
C166 C167 C163 117.7(4) . . ?
C166 C167 C168 123.0(3) . . ?
C163 C167 C168 119.2(4) . . ?
C68 C67 C66 118.3(4) . . ?
C68 C67 C87 118.8(3) . 2_655 ?
C66 C67 C87 122.8(4) . 2_655 ?
C173 C168 C169 112.8(3) . . ?
C173 C168 C167 110.0(3) . . ?
C169 C168 C167 113.0(3) . . ?
C167 C166 C165 124.0(3) . . ?
C167 C166 H166 118.0 . . ?
C165 C166 H166 118.0 . . ?
C178 C177 C176 118.0(4) . . ?
C178 C177 C187 122.3(3) . . ?
C176 C177 C187 119.7(3) . . ?
C102 C103 C192 123.8(4) . . ?
C102 C103 H103 118.1 . . ?
C192 C103 H103 118.1 . . ?
O33 C163 C167 118.5(4) . . ?
O33 C163 C162 120.2(3) . . ?
C167 C163 C162 121.3(4) . . ?
C196 N26 C197 121.3(4) . . ?
C196 N26 C198 123.2(5) . . ?
C197 N26 C198 115.5(5) . . ?
C166 C165 C164 117.2(4) . . ?
C166 C165 C145 121.8(3) . 2 ?
C164 C165 C145 121.0(3) . 2 ?
C139 N17 N18 119.8(4) . . ?
C177 C178 C173 123.0(4) . . ?
C177 C178 H178 118.5 . . ?
C173 C178 H178 118.5 . . ?
O35 C176 C177 118.4(4) . . ?
O35 C176 C175 120.4(3) . . ?
C177 C176 C175 121.2(4) . . ?
O17 C82 C81 121.1(3) . . ?
O17 C82 C86 117.2(3) . . ?
C81 C82 C86 121.7(4) . . ?
C192 C187 C177 112.1(3) . . ?
C192 C187 C188 112.3(3) . . ?
C177 C187 C188 111.4(3) . . ?
C148 C147 C146 123.9(4) . . ?
C148 C147 H147 118.0 . . ?
C146 C147 H147 118.0 . . ?
C151 C146 C147 116.4(4) . . ?
C151 C146 C145 120.2(3) . . ?
C147 C146 C145 123.3(3) . . ?
O34 C174 C173 122.7(4) . . ?
O34 C174 C175 116.3(3) . . ?
C173 C174 C175 121.0(4) . . ?
C67 C66 C65 122.4(4) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C6 C7 C8 123.2(4) . . ?
C6 C7 H7A 118.4 . . ?
C8 C7 H7A 118.4 . . ?
C107 N13 N14 120.5(4) . . ?
C104 C192 C103 117.4(4) . . ?
C104 C192 C187 121.4(4) . . ?
C103 C192 C187 121.2(4) . . ?
C174 C173 C178 117.8(4) . . ?
C174 C173 C168 120.5(4) . . ?
C178 C173 C168 121.6(3) . . ?
C85 C86 C82 116.5(4) . . ?
C85 C86 C92 122.8(3) . . ?
C82 C86 C92 120.6(4) . . ?
C182 C181 C186 120.3(4) . . ?
C182 C181 C180 123.3(4) . . ?
C186 C181 C180 116.5(4) . . ?
C105 C102 C103 117.7(4) . . ?
C105 C102 C101 120.2(4) . . ?
C103 C102 C101 122.1(4) . . ?
C82 C81 C83 119.0(3) . . ?
C82 C81 C80 121.5(4) . . ?
C83 C81 C80 119.4(4) . . ?
C13 N2 N1 120.4(6) . . ?
C13 N2 H2 119.8 . . ?
N1 N2 H2 119.8 . . ?
C55 C56 C59 117.4(4) . . ?
C55 C56 C60 121.1(4) . . ?
C59 C56 C60 121.5(4) . . ?
C170 C169 C168 116.2(3) . . ?
C170 C169 H16A 108.2 . . ?
C168 C169 H16A 108.2 . . ?
C170 C169 H16B 108.2 . . ?
C168 C169 H16B 108.2 . . ?
H16A C169 H16B 107.4 . . ?
C12 N1 N2 115.1(5) . . ?
C176 C175 C174 118.9(4) . . ?
C176 C175 C179 122.5(4) . . ?
C174 C175 C179 118.6(4) . . ?
C83 C84 C85 117.5(4) . . ?
C83 C84 C87 121.2(4) . . ?
C85 C84 C87 121.3(3) . . ?
O18 C83 C84 122.8(4) . . ?
O18 C83 C81 116.0(3) . . ?
C84 C83 C81 121.2(4) . . ?
O32 C164 C162 116.4(3) . . ?
O32 C164 C165 122.4(4) . . ?
C162 C164 C165 121.1(4) . . ?
C86 C85 C84 123.9(3) . . ?
C86 C85 H85 118.0 . . ?
C84 C85 H85 118.0 . . ?
O19 C104 C192 122.5(4) . . ?
O19 C104 C106 116.3(4) . . ?
C192 C104 C106 121.0(4) . . ?
C159 C158 C154 119.6(4) . . ?
C159 C158 H158 120.2 . . ?
C154 C158 H158 120.2 . . ?
C146 C145 C165 109.4(3) . 2 ?
C146 C145 C144 113.0(3) . . ?
C165 C145 C144 111.5(3) 2 . ?
O29 C151 C146 117.6(4) . . ?
O29 C151 C150 120.6(3) . . ?
C146 C151 C150 121.9(4) . . ?
C44 N5 N6 117.8(5) . . ?
O14 C68 C67 119.6(4) . . ?
O14 C68 C70 118.9(3) . . ?
C67 C68 C70 121.5(3) . . ?
C147 C148 C149 117.8(4) . . ?
C147 C148 C101 122.4(3) . 2 ?
C149 C148 C101 119.9(4) . 2 ?
C89 C88 C87 114.1(3) . . ?
C89 C88 H88A 108.7 . . ?
C87 C88 H88A 108.7 . . ?
C89 C88 H88B 108.7 . . ?
C87 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
O36 C180 N23 123.1(4) . . ?
O36 C180 C181 122.8(4) . . ?
N23 C180 C181 114.1(4) . . ?
C67 C87 C84 111.1(3) 2_655 . ?
C67 C87 C88 113.2(3) 2_655 . ?
C84 C87 C88 111.0(3) . . ?
C58 C59 C56 123.5(4) . . ?
C58 C59 H59 118.3 . . ?
C56 C59 H59 118.3 . . ?
C23 O5 H5Z 119.6 . . ?
C142 C144 C145 115.5(3) . . ?
C142 C144 H14A 108.4 . . ?
C145 C144 H14A 108.4 . . ?
C142 C144 H14B 108.4 . . ?
C145 C144 H14B 108.4 . . ?
H14A C144 H14B 107.5 . . ?
C164 C162 C163 118.6(3) . . ?
C164 C162 C161 120.0(4) . . ?
C163 C162 C161 121.4(4) . . ?
C7 C6 C10 117.5(4) . . ?
C7 C6 C5 122.2(4) . . ?
C10 C6 C5 120.3(4) . . ?
C149 C150 C151 119.1(4) . . ?
C149 C150 C152 118.7(4) . . ?
C151 C150 C152 122.2(4) . . ?
C155 C154 C158 118.6(4) . . ?
C155 C154 C153 124.3(4) . . ?
C158 C154 C153 117.0(4) . . ?
C68 C70 C69 118.6(4) . . ?
C68 C70 C71 123.4(4) . . ?
C69 C70 C71 118.0(4) . . ?
O13 C69 C65 123.2(3) . . ?
O13 C69 C70 115.7(4) . . ?
C65 C69 C70 121.1(4) . . ?
C127 C126 C120 124.7(4) . . ?
C127 C126 H126 117.6 . . ?
C120 C126 H126 117.6 . . ?
C133 C134 C135 124.1(4) . . ?
C133 C134 H134 117.9 . . ?
C135 C134 H134 117.9 . . ?
C69 C65 C66 118.0(4) . . ?
C69 C65 C60 119.8(4) . . ?
C66 C65 C60 122.2(3) . . ?
C108 N14 N13 118.0(4) . . ?
C108 N14 H14 121.0 . . ?
N13 N14 H14 121.0 . . ?
C134 C133 C137 117.3(4) . . ?
C134 C133 C128 123.3(4) . . ?
C137 C133 C128 119.4(4) . . ?
O28 C149 C150 116.3(3) . . ?
O28 C149 C148 122.8(4) . . ?
C150 C149 C148 120.8(4) . . ?
C59 C58 C57 117.7(4) . . ?
C59 C58 C5 120.6(4) . 2_655 ?
C57 C58 C5 121.7(4) . 2_655 ?
C77 C78 C74 119.9(4) . . ?
C77 C78 C79 116.2(4) . . ?
C74 C78 C79 123.9(4) . . ?
C56 C60 C65 110.3(3) . . ?
C56 C60 C61 112.0(3) . . ?
C65 C60 C61 113.9(3) . . ?
N24 C179 C175 120.3(4) . . ?
N24 C179 H179 119.9 . . ?
C175 C179 H179 119.9 . . ?
C157 C159 C158 120.7(4) . . ?
C157 C159 C160 116.2(4) . . ?
C158 C159 C160 123.0(4) . . ?
C94 C93 C92 115.8(4) . . ?
C94 C93 H93A 108.3 . . ?
C92 C93 H93A 108.3 . . ?
C94 C93 H93B 108.3 . . ?
C92 C93 H93B 108.3 . . ?
H93A C93 H93B 107.4 . . ?
C148 C101 C102 109.8(3) 2 . ?
C148 C101 C100 112.2(3) 2 . ?
C102 C101 C100 112.2(3) . . ?
C45 N6 N5 118.7(5) . . ?
C45 N6 H6 120.7 . . ?
N5 N6 H6 120.7 . . ?
O31 C160 N21 121.9(4) . . ?
O31 C160 C159 122.1(4) . . ?
N21 C160 C159 116.0(4) . . ?
C9 C8 C7 117.3(4) . . ?
C9 C8 C92 122.3(4) . . ?
C7 C8 C92 120.4(3) . . ?
C189 C188 C187 115.4(4) . . ?
C189 C188 H18A 108.4 . . ?
C187 C188 H18A 108.4 . . ?
C189 C188 H18B 108.4 . . ?
C187 C188 H18B 108.4 . . ?
H18A C188 H18B 107.5 . . ?
C38 C35 C33 123.5(4) . . ?
C38 C35 H35 118.2 . . ?
C33 C35 H35 118.2 . . ?
C58 C5 C6 113.1(3) 2_655 . ?
C58 C5 C4 111.8(4) 2_655 . ?
C6 C5 C4 111.7(3) . . ?
C141 C142 C144 110.4(4) . . ?
C141 C142 C143 110.6(4) . . ?
C144 C142 C143 111.7(4) . . ?
C181 C186 C185 119.6(4) . . ?
C181 C186 H186 120.2 . . ?
C185 C186 H186 120.2 . . ?
O12 C55 C56 118.2(4) . . ?
O12 C55 C54 120.4(4) . . ?
C56 C55 C54 121.3(4) . . ?
N12 C80 C81 118.5(4) . . ?
N12 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C34 C33 C35 117.0(4) . . ?
C34 C33 C28 121.4(4) . . ?
C35 C33 C28 121.6(4) . . ?
O25 C137 C138 122.2(4) . . ?
O25 C137 C133 117.2(4) . . ?
C138 C137 C133 120.6(4) . . ?
C101 C100 C99 113.7(4) . . ?
C101 C100 H10A 108.8 . . ?
C99 C100 H10A 108.8 . . ?
C101 C100 H10B 108.8 . . ?
C99 C100 H10B 108.8 . . ?
H10A C100 H10B 107.7 . . ?
C86 C92 C8 110.7(3) . . ?
C86 C92 C93 112.2(3) . . ?
C8 C92 C93 113.4(3) . . ?
O20 C105 C102 119.0(4) . . ?
O20 C105 C106 120.0(4) . . ?
C102 C105 C106 121.0(4) . . ?
C136 C135 C134 117.1(4) . . ?
C136 C135 C121 121.6(4) . 2 ?
C134 C135 C121 121.3(4) . 2 ?
C137 C138 C136 119.2(4) . . ?
C137 C138 C139 121.2(4) . . ?
C136 C138 C139 119.6(4) . . ?
N22 C161 C162 118.1(4) . . ?
N22 C161 H161 120.9 . . ?
C162 C161 H161 120.9 . . ?
C1 C2 C4 110.4(4) . . ?
C1 C2 C3 110.5(4) . . ?
C4 C2 C3 111.5(4) . . ?
O16 C79 N11 121.8(4) . . ?
O16 C79 C78 121.3(4) . . ?
N11 C79 C78 116.9(4) . . ?
C116 N16 N15 118.7(5) . . ?
C171 C170 C172 109.9(4) . . ?
C171 C170 C169 112.3(4) . . ?
C172 C170 C169 109.5(3) . . ?
C20 N3 N4 118.8(5) . . ?
C20 N3 H3 120.6 . . ?
N4 N3 H3 120.6 . . ?
C60 C61 C62 113.9(3) . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C191 C189 C188 112.7(4) . . ?
C191 C189 C190 111.7(4) . . ?
C188 C189 C190 109.4(4) . . ?
C193 N25 C195 121.4(6) . . ?
C193 N25 C194 121.8(5) . . ?
C195 N25 C194 115.9(5) . . ?
N19 C152 C150 120.2(4) . . ?
N19 C152 H152 119.9 . . ?
C150 C152 H152 119.9 . . ?
C91 C89 C90 110.0(4) . . ?
C91 C89 C88 109.8(4) . . ?
C90 C89 C88 111.2(4) . . ?
O1 C10 C6 118.3(4) . . ?
O1 C10 C11 119.8(4) . . ?
C6 C10 C11 121.9(4) . . ?
C8 C9 O2 122.2(4) . . ?
C8 C9 C11 122.3(5) . . ?
O2 C9 C11 115.5(4) . . ?
C9 C11 C10 117.6(4) . . ?
C9 C11 C12 119.2(5) . . ?
C10 C11 C12 123.2(5) . . ?
O11 C57 C58 122.5(4) . . ?
O11 C57 C54 116.1(4) . . ?
C58 C57 C54 121.3(4) . . ?
C126 C127 C118 116.8(4) . . ?
C126 C127 C128 122.1(4) . . ?
C118 C127 C128 121.2(4) . . ?
C2 C4 C5 114.6(4) . . ?
C2 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
C2 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
O30 C153 N20 124.1(4) . . ?
O30 C153 C154 123.2(4) . . ?
N20 C153 C154 112.7(4) . . ?
C73 C74 C78 119.9(4) . . ?
C73 C74 H74 120.1 . . ?
C78 C74 H74 120.1 . . ?
C78 C77 C76 121.0(4) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C133 C128 C127 111.4(4) . . ?
C133 C128 C129 112.3(4) . . ?
C127 C128 C129 111.5(3) . . ?
O26 C136 C135 122.6(5) . . ?
O26 C136 C138 115.8(4) . . ?
C135 C136 C138 121.6(4) . . ?
O41 C205 N29 126.1(5) . . ?
O41 C205 H205 117.0 . . ?
N29 C205 H205 117.0 . . ?
C104 C106 C105 118.8(4) . . ?
C104 C106 C107 119.8(4) . . ?
C105 C106 C107 121.4(4) . . ?
C119 C120 C126 116.7(4) . . ?
C119 C120 C121 120.5(4) . . ?
C126 C120 C121 122.8(4) . . ?
N9 C71 C70 120.2(4) . . ?
N9 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C97 C99 C98 111.6(5) . . ?
C97 C99 C100 111.2(4) . . ?
C98 C99 C100 108.7(4) . . ?
C57 C54 C55 118.6(4) . . ?
C57 C54 C53 119.4(4) . . ?
C55 C54 C53 121.9(4) . . ?
C120 C121 C135 112.4(4) . 2 ?
C120 C121 C122 111.6(4) . . ?
C135 C121 C122 111.5(4) 2 . ?
C115 N15 N16 118.9(5) . . ?
C115 N15 H15 120.6 . . ?
N16 N15 H15 120.6 . . ?
C130 C129 C128 115.6(4) . . ?
C130 C129 H12A 108.4 . . ?
C128 C129 H12A 108.4 . . ?
C130 C129 H12B 108.4 . . ?
C128 C129 H12B 108.4 . . ?
H12A C129 H12B 107.4 . . ?
C181 C182 C183 120.2(4) . . ?
C181 C182 H182 119.9 . . ?
C183 C182 H182 119.9 . . ?
C64 C62 C63 111.6(4) . . ?
C64 C62 C61 112.5(4) . . ?
C63 C62 C61 110.0(4) . . ?
C75 C73 C74 119.2(4) . . ?
C75 C73 C72 122.8(4) . . ?
C74 C73 C72 117.9(4) . . ?
C119 C117 C118 118.9(4) . . ?
C119 C117 C116 122.3(4) . . ?
C118 C117 C116 118.7(5) . . ?
C96 C94 C95 110.1(5) . . ?
C96 C94 C93 109.9(4) . . ?
C95 C94 C93 111.8(4) . . ?
C21 N4 N3 118.3(5) . . ?
C27 C25 C26 122.9(5) . . ?
C27 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C35 C38 C37 117.7(4) . . ?
C35 C38 C39 121.2(4) . . ?
C37 C38 C39 121.1(4) . . ?
C24 C27 C25 117.6(4) . . ?
C24 C27 C28 119.0(5) . . ?
C25 C27 C28 123.3(5) . . ?
O15 C72 N10 123.6(4) . . ?
O15 C72 C73 123.6(4) . . ?
N10 C72 C73 112.8(4) . . ?
C76 C75 C73 121.6(4) . . ?
C76 C75 H75 119.2 . . ?
C73 C75 H75 119.2 . . ?
C123 C122 C121 114.5(4) . . ?
C123 C122 H12C 108.6 . . ?
C121 C122 H12C 108.6 . . ?
C123 C122 H12D 108.6 . . ?
C121 C122 H12D 108.6 . . ?
H12C C122 H12D 107.6 . . ?
C27 C28 C33 108.9(4) . . ?
C27 C28 C29 113.7(4) . . ?
C33 C28 C29 111.6(4) . . ?
O23 C119 C117 120.5(4) . . ?
O23 C119 C120 117.3(4) . . ?
C117 C119 C120 122.1(4) . . ?
C184 C183 C182 119.5(5) . . ?
C184 C183 H183 120.3 . . ?
C182 C183 H183 120.3 . . ?
N17 C139 C138 117.6(4) . . ?
N17 C139 H139 121.2 . . ?
C138 C139 H139 121.2 . . ?
O10 C52 N7 121.5(4) . . ?
O10 C52 C51 121.3(5) . . ?
N7 C52 C51 117.1(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C132 C130 C129 113.2(4) . . ?
C132 C130 C131 110.2(4) . . ?
C129 C130 C131 109.4(4) . . ?
N8 C53 C54 119.7(4) . . ?
N8 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C75 C76 C77 118.5(5) . . ?
C75 C76 H76 120.8 . . ?
C77 C76 H76 120.8 . . ?
C37 C36 C34 118.9(4) . . ?
C37 C36 C44 121.5(4) . . ?
C34 C36 C44 119.6(5) . . ?
C208 N30 C209 119.3(6) . . ?
C208 N30 C210 121.4(5) . . ?
C209 N30 C210 119.3(6) . . ?
O24 C118 C127 123.3(4) . . ?
O24 C118 C117 116.0(4) . . ?
C127 C118 C117 120.7(5) . . ?
O6 C24 C27 118.1(4) . . ?
O6 C24 C22 119.9(5) . . ?
C27 C24 C22 122.0(6) . . ?
O7 C34 C33 122.1(4) . . ?
O7 C34 C36 116.2(4) . . ?
C33 C34 C36 121.8(4) . . ?
C159 C157 C156 119.9(4) . . ?
C159 C157 H157 120.1 . . ?
C156 C157 H157 120.1 . . ?
N13 C107 C106 119.4(4) . . ?
N13 C107 H107 120.3 . . ?
C106 C107 H107 120.3 . . ?
C184 C185 C186 119.1(4) . . ?
C184 C185 C140 117.4(4) . 2 ?
C186 C185 C140 123.4(5) . 2 ?
N1 C12 C11 120.8(5) . . ?
N1 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C30 C29 C28 116.0(4) . . ?
C30 C29 H29 122.0 . . ?
C28 C29 H29 122.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C49 C51 C50 119.9(5) . . ?
C49 C51 C52 118.9(4) . . ?
C50 C51 C52 121.2(5) . . ?
C23 C26 C25 118.0(6) . . ?
C23 C26 C39 120.2(5) . 2_655 ?
C25 C26 C39 121.8(5) . 2_655 ?
C170 C172 H17A 109.5 . . ?
C170 C172 H17B 109.5 . . ?
H17A C172 H17B 109.5 . . ?
C170 C172 H17C 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 109.5 . . ?
C125 C123 C124 109.9(5) . . ?
C125 C123 C122 108.0(5) . . ?
C124 C123 C122 111.7(4) . . ?
C142 C143 H9 109.5 . . ?
C142 C143 H13 109.5 . . ?
H9 C143 H13 109.5 . . ?
C142 C143 H14C 109.5 . . ?
H9 C143 H14C 109.5 . . ?
H13 C143 H14C 109.5 . . ?
O39 C199 N27 127.6(6) . . ?
O39 C199 H199 116.2 . . ?
N27 C199 H199 116.2 . . ?
C183 C184 C185 121.3(4) . . ?
C183 C184 H184 119.4 . . ?
C185 C184 H184 119.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N5 C44 C36 120.8(5) . . ?
N5 C44 H44 119.6 . . ?
C36 C44 H44 119.6 . . ?
C202 N28 C203 119.1(7) . . ?
C202 N28 C204 121.5(8) . . ?
C203 N28 C204 119.4(7) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
H19A C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
C51 C50 C46 120.0(5) . . ?
C51 C50 H50 120.0 . . ?
C46 C50 H50 120.0 . . ?
C31 C30 C32 110.6(5) . . ?
C31 C30 C29 109.7(4) . . ?
C32 C30 C29 113.3(4) . . ?
C154 C155 C156 121.7(4) . . ?
C154 C155 H155 119.2 . . ?
C156 C155 H155 119.2 . . ?
O38 C196 N26 126.6(5) . . ?
O38 C196 H196 116.7 . . ?
N26 C196 H196 116.7 . . ?
C142 C141 H14D 109.5 . . ?
C142 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C142 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
O8 C37 C38 118.1(5) . . ?
O8 C37 C36 120.8(4) . . ?
C38 C37 C36 121.2(4) . . ?
O27 C140 N18 121.0(5) . . ?
O27 C140 C185 121.4(5) . 2 ?
N18 C140 C185 117.6(4) . 2 ?
C19 C14 C15 119.0(5) . . ?
C19 C14 C13 116.7(7) . . ?
C15 C14 C13 124.3(6) . . ?
C38 C39 C26 111.1(4) . 2_655 ?
C38 C39 C40 111.6(5) . . ?
C26 C39 C40 114.1(5) 2_655 . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C113 C114 C110 119.4(5) . . ?
C113 C114 C115 121.2(5) . . ?
C110 C114 C115 119.1(5) . . ?
C189 C191 H19D 109.5 . . ?
C189 C191 H19E 109.5 . . ?
H19D C191 H19E 109.5 . . ?
C189 C191 H19F 109.5 . . ?
H19D C191 H19F 109.5 . . ?
H19E C191 H19F 109.5 . . ?
O3 C13 N2 121.8(5) . . ?
O3 C13 C14 122.3(5) . . ?
N2 C13 C14 115.8(6) . . ?
N26 C197 H19G 109.5 . . ?
N26 C197 H19H 109.5 . . ?
H19G C197 H19H 109.5 . . ?
N26 C197 H19I 109.5 . . ?
H19G C197 H19I 109.5 . . ?
H19H C197 H19I 109.5 . . ?
N16 C116 C117 119.0(5) . . ?
N16 C116 H116 120.5 . . ?
C117 C116 H116 120.5 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C50 C46 C47 119.1(5) . . ?
C50 C46 C45 118.0(5) . . ?
C47 C46 C45 122.8(5) . . ?
N29 C207 H20A 109.5 . . ?
N29 C207 H20B 109.5 . . ?
H20A C207 H20B 109.5 . . ?
N29 C207 H20C 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C157 C156 C155 119.4(5) . . ?
C157 C156 H156 120.3 . . ?
C155 C156 H156 120.3 . . ?
C51 C49 C48 121.0(5) . . ?
C51 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
O42 C208 N30 126.2(5) . . ?
O42 C208 H208 116.9 . . ?
N30 C208 H208 116.9 . . ?
O21 C108 N14 121.4(5) . . ?
O21 C108 C109 122.7(5) . . ?
N14 C108 C109 115.9(4) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C22 C23 118.0(5) . . ?
C24 C22 C21 122.2(6) . . ?
C23 C22 C21 119.8(5) . . ?
O5 C23 C26 124.0(6) . . ?
O5 C23 C22 114.6(5) . . ?
C26 C23 C22 121.4(5) . . ?
C111 C109 C110 118.9(5) . . ?
C111 C109 C108 116.2(5) . . ?
C110 C109 C108 124.9(5) . . ?
N4 C21 C22 120.0(6) . . ?
N4 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C14 C19 C18 120.8(6) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N25 C193 O37 123.6(6) . . ?
N25 C193 H193 118.2 . . ?
O37 C193 H193 118.2 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C170 C171 H17D 109.5 . . ?
C170 C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C170 C171 H17F 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C99 C97 H97A 109.5 . . ?
C99 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C99 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O9 C45 N6 122.1(5) . . ?
O9 C45 C46 123.7(5) . . ?
N6 C45 C46 114.1(5) . . ?
C48 C47 C46 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C41 C40 C39 113.3(6) . . ?
C41 C40 H40A 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C47 C48 C49 119.2(5) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C109 C110 C114 120.9(5) . . ?
C109 C110 H110 119.6 . . ?
C114 C110 H110 119.6 . . ?
C123 C125 H1 109.5 . . ?
C123 C125 H4 109.5 . . ?
H1 C125 H4 109.5 . . ?
C123 C125 H5 109.5 . . ?
H1 C125 H5 109.5 . . ?
H4 C125 H5 109.5 . . ?
C211 N31 C213 119.7(8) . . ?
C211 N31 C212 125.8(8) . . ?
C213 N31 C212 113.5(8) . . ?
C17 C18 C19 119.0(6) . . ?
C17 C18 C20 117.5(5) . . ?
C19 C18 C20 123.6(7) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N29 C206 H20D 109.5 . . ?
N29 C206 H20E 109.5 . . ?
H20D C206 H20E 109.5 . . ?
N29 C206 H20F 109.5 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
O40 C202 N28 127.7(8) . . ?
O40 C202 H202 116.2 . . ?
N28 C202 H202 116.2 . . ?
N27 C201 H20G 109.5 . . ?
N27 C201 H20H 109.5 . . ?
H20G C201 H20H 109.5 . . ?
N27 C201 H20I 109.5 . . ?
H20G C201 H20I 109.5 . . ?
H20H C201 H20I 109.5 . . ?
O4 C20 N3 120.8(6) . . ?
O4 C20 C18 121.1(7) . . ?
N3 C20 C18 118.1(5) . . ?
C112 C113 C114 118.9(5) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C123 C124 H8 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H8 C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H8 C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C109 C111 C112 119.2(5) . . ?
C109 C111 H111 120.4 . . ?
C112 C111 H111 120.4 . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N27 C200 H20J 109.5 . . ?
N27 C200 H20K 109.5 . . ?
H20J C200 H20K 109.5 . . ?
N27 C200 H20L 109.5 . . ?
H20J C200 H20L 109.5 . . ?
H20K C200 H20L 109.5 . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N30 C210 H21B 109.5 . . ?
N30 C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
N30 C210 H21D 109.5 . . ?
H21B C210 H21D 109.5 . . ?
H21C C210 H21D 109.5 . . ?
N26 C198 H19J 109.5 . . ?
N26 C198 H19K 109.5 . . ?
H19J C198 H19K 109.5 . . ?
N26 C198 H19L 109.5 . . ?
H19J C198 H19L 109.5 . . ?
H19K C198 H19L 109.5 . . ?
N25 C195 H19M 109.5 . . ?
N25 C195 H19N 109.5 . . ?
H19M C195 H19N 109.5 . . ?
N25 C195 H19O 109.5 . . ?
H19M C195 H19O 109.5 . . ?
H19N C195 H19O 109.5 . . ?
O43 C211 N31 122.6(8) . . ?
O43 C211 H211 118.7 . . ?
N31 C211 H211 118.7 . . ?
C40 C41 C42 112.9(9) . . ?
C40 C41 C43 110.1(7) . . ?
C42 C41 C43 108.9(9) . . ?
O22 C115 N15 121.8(6) . . ?
O22 C115 C114 123.5(6) . . ?
N15 C115 C114 114.6(6) . . ?
O44 C084 N32 128.1(15) . . ?
O44 C084 H084 115.9 . . ?
N32 C084 H084 115.9 . . ?
N25 C194 H19P 109.5 . . ?
N25 C194 H19Q 109.5 . . ?
H19P C194 H19Q 109.5 . . ?
N25 C194 H19R 109.5 . . ?
H19P C194 H19R 109.5 . . ?
H19Q C194 H19R 109.5 . . ?
N28 C203 H20M 109.5 . . ?
N28 C203 H20N 109.5 . . ?
H20M C203 H20N 109.5 . . ?
N28 C203 H20O 109.5 . . ?
H20M C203 H20O 109.5 . . ?
H20N C203 H20O 109.5 . . ?
C084 N32 C08Q 132.3(19) . . ?
C084 N32 C300 120.4(15) . . ?
C08Q N32 C300 106.6(14) . . ?
C113 C112 C111 122.2(6) . . ?
C113 C112 H112 118.9 . . ?
C111 C112 H112 118.9 . . ?
N28 C204 H20P 109.5 . . ?
N28 C204 H20Q 109.5 . . ?
H20P C204 H20Q 109.5 . . ?
N28 C204 H20R 109.5 . . ?
H20P C204 H20R 109.5 . . ?
H20Q C204 H20R 109.5 . . ?
N30 C209 H20S 109.5 . . ?
N30 C209 H20T 109.5 . . ?
H20S C209 H20T 109.5 . . ?
N30 C209 H20U 109.5 . . ?
H20S C209 H20U 109.5 . . ?
H20T C209 H20U 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N31 C212 H21E 109.5 . . ?
N31 C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
N31 C212 H21G 109.5 . . ?
H21E C212 H21G 109.5 . . ?
H21F C212 H21G 109.5 . . ?
N32 C08Q H08A 109.5 . . ?
N32 C08Q H08B 109.5 . . ?
H08A C08Q H08B 109.5 . . ?
N32 C08Q H08C 109.5 . . ?
H08A C08Q H08C 109.5 . . ?
H08B C08Q H08C 109.5 . . ?
N31 C213 H21H 109.5 . . ?
N31 C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
N31 C213 H21J 109.5 . . ?
H21H C213 H21J 109.5 . . ?
H21I C213 H21J 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N32 C300 H30A 109.7 . . ?
N32 C300 H30B 109.4 . . ?
H30A C300 H30B 109.5 . . ?
N32 C300 H30C 109.3 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
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
O29 C151 1.370(5) . ?
O29 H29Z 0.8600 . ?
O33 C163 1.370(5) . ?
O33 H33Z 0.8600 . ?
O14 C68 1.371(4) . ?
O14 H14Z 0.8599 . ?
O17 C82 1.367(5) . ?
O17 H17Z 0.8601 . ?
O35 C176 1.359(5) . ?
O35 H35Z 0.8594 . ?
O32 C164 1.378(5) . ?
O32 H32Z 0.8597 . ?
O18 C83 1.373(5) . ?
O18 H18Z 0.8596 . ?
O13 C69 1.366(5) . ?
O13 H13Z 0.8596 . ?
O34 C174 1.354(5) . ?
O34 H34Z 0.8598 . ?
O19 C104 1.375(5) . ?
O19 H19Z 0.8605 . ?
O41 C205 1.224(5) . ?
O12 C55 1.370(5) . ?
O12 H12Z 0.8600 . ?
O31 C160 1.216(5) . ?
O28 C149 1.372(5) . ?
O28 H28Z 0.8598 . ?
O36 C180 1.219(6) . ?
O20 C105 1.369(5) . ?
O20 H20Z 0.8602 . ?
O26 C136 1.376(6) . ?
O26 H26Z 0.8601 . ?
O38 C196 1.220(6) . ?
O25 C137 1.357(6) . ?
O25 H25Z 0.8598 . ?
O1 C10 1.382(5) . ?
O1 H1Z 0.8602 . ?
O30 C153 1.204(6) . ?
O11 C57 1.371(5) . ?
O11 H11Z 0.8602 . ?
O24 C118 1.358(6) . ?
O24 H24Z 0.8599 . ?
N24 C179 1.287(5) . ?
N24 N23 1.369(5) . ?
O23 C119 1.373(5) . ?
O23 H23Z 0.8599 . ?
O7 C34 1.354(6) . ?
O7 H7Z 0.8599 . ?
N23 C180 1.351(5) . ?
N23 H23 0.8600 . ?
O16 C79 1.223(5) . ?
O2 C9 1.372(6) . ?
O2 H2Z 0.8602 . ?
N11 C79 1.357(6) . ?
N11 N12 1.372(4) . ?
N11 H11 0.8600 . ?
O6 C24 1.346(7) . ?
O6 H6Z 0.8603 . ?
O10 C52 1.251(6) . ?
N12 C80 1.270(6) . ?
O15 C72 1.204(6) . ?
N19 C152 1.288(6) . ?
N19 N20 1.385(5) . ?
N22 C161 1.290(6) . ?
N22 N21 1.360(4) . ?
N21 C160 1.350(6) . ?
N21 H21 0.8600 . ?
O8 C37 1.358(5) . ?
O8 H8Z 0.8596 . ?
N8 C53 1.283(6) . ?
N8 N7 1.380(5) . ?
N9 C71 1.294(5) . ?
N9 N10 1.386(5) . ?
N20 C153 1.373(6) . ?
N20 H20 0.8600 . ?
N29 C205 1.346(6) . ?
N29 C207 1.438(7) . ?
N29 C206 1.448(7) . ?
O42 C208 1.226(7) . ?
N10 C72 1.369(6) . ?
N10 H10 0.8600 . ?
O3 C13 1.235(8) . ?
N18 N17 1.370(5) . ?
N18 C140 1.387(7) . ?
N18 H18 0.8600 . ?
N27 C199 1.316(8) . ?
N27 C201 1.438(8) . ?
N27 C200 1.448(8) . ?
N7 C52 1.349(7) . ?
N7 H7 0.8600 . ?
C167 C166 1.375(6) . ?
C167 C163 1.383(5) . ?
C167 C168 1.540(5) . ?
C67 C68 1.377(6) . ?
C67 C66 1.390(5) . ?
C67 C87 1.533(6) 2_655 ?
C168 C173 1.531(5) . ?
C168 C169 1.532(5) . ?
C166 C165 1.386(5) . ?
C166 H166 0.9300 . ?
C177 C178 1.387(5) . ?
C177 C176 1.393(6) . ?
C177 C187 1.540(6) . ?
C103 C102 1.387(6) . ?
C103 C192 1.394(6) . ?
C103 H103 0.9300 . ?
O39 C199 1.226(7) . ?
C163 C162 1.412(6) . ?
N26 C196 1.339(7) . ?
N26 C197 1.428(7) . ?
N26 C198 1.447(7) . ?
C165 C164 1.402(5) . ?
C165 C145 1.536(6) 2 ?
N17 C139 1.285(7) . ?
C178 C173 1.397(6) . ?
C178 H178 0.9300 . ?
C176 C175 1.402(6) . ?
C82 C81 1.397(6) . ?
C82 C86 1.407(5) . ?
C187 C192 1.513(6) . ?
C187 C188 1.545(5) . ?
C147 C148 1.384(6) . ?
C147 C146 1.404(5) . ?
C147 H147 0.9300 . ?
C146 C151 1.400(6) . ?
C146 C145 1.517(6) . ?
C174 C173 1.394(6) . ?
C174 C175 1.407(6) . ?
C66 C65 1.400(6) . ?
C66 H66 0.9300 . ?
C7 C6 1.372(6) . ?
C7 C8 1.413(6) . ?
C7 H7A 0.9300 . ?
N13 C107 1.288(7) . ?
N13 N14 1.371(5) . ?
C192 C104 1.391(6) . ?
C86 C85 1.387(6) . ?
C86 C92 1.520(6) . ?
C181 C182 1.380(7) . ?
C181 C186 1.387(6) . ?
C181 C180 1.500(6) . ?
C102 C105 1.379(6) . ?
C102 C101 1.532(6) . ?
C81 C83 1.402(6) . ?
C81 C80 1.466(5) . ?
N2 C13 1.346(7) . ?
N2 N1 1.374(6) . ?
N2 H2 0.8600 . ?
C56 C55 1.386(6) . ?
C56 C59 1.404(6) . ?
C56 C60 1.521(6) . ?
C169 C170 1.524(6) . ?
C169 H16A 0.9700 . ?
C169 H16B 0.9700 . ?
N1 C12 1.292(7) . ?
C175 C179 1.450(6) . ?
C84 C83 1.387(5) . ?
C84 C85 1.402(6) . ?
C84 C87 1.535(6) . ?
O21 C108 1.188(6) . ?
C164 C162 1.395(6) . ?
C85 H85 0.9300 . ?
O27 C140 1.230(6) . ?
C104 C106 1.400(7) . ?
C158 C159 1.395(6) . ?
C158 C154 1.399(6) . ?
C158 H158 0.9300 . ?
C145 C144 1.545(5) . ?
C151 C150 1.403(6) . ?
N5 C44 1.286(6) . ?
N5 N6 1.367(6) . ?
C68 C70 1.394(6) . ?
C148 C149 1.404(6) . ?
C148 C101 1.528(6) 2 ?
C88 C89 1.549(6) . ?
C88 C87 1.552(5) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C59 C58 1.380(6) . ?
C59 H59 0.9300 . ?
O5 C23 1.358(6) . ?
O5 H5Z 0.8598 . ?
C144 C142 1.514(6) . ?
C144 H14A 0.9700 . ?
C144 H14B 0.9700 . ?
C162 C161 1.455(5) . ?
C6 C10 1.392(6) . ?
C6 C5 1.528(7) . ?
C150 C149 1.399(6) . ?
C150 C152 1.450(5) . ?
C154 C155 1.381(7) . ?
C154 C153 1.495(6) . ?
C70 C69 1.413(5) . ?
C70 C71 1.451(6) . ?
C69 C65 1.377(6) . ?
C126 C127 1.383(6) . ?
C126 C120 1.397(6) . ?
C126 H126 0.9300 . ?
C134 C133 1.386(7) . ?
C134 C135 1.399(6) . ?
C134 H134 0.9300 . ?
C65 C60 1.531(5) . ?
N14 C108 1.349(7) . ?
N14 H14 0.8600 . ?
C133 C137 1.410(6) . ?
C133 C128 1.499(6) . ?
C58 C57 1.397(6) . ?
C58 C5 1.522(6) 2_655 ?
C78 C77 1.378(7) . ?
C78 C74 1.392(6) . ?
C78 C79 1.489(5) . ?
C60 C61 1.535(5) . ?
C179 H179 0.9300 . ?
C159 C157 1.378(6) . ?
C159 C160 1.493(5) . ?
C93 C94 1.527(6) . ?
C93 C92 1.531(5) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C101 C100 1.533(5) . ?
N6 C45 1.344(7) . ?
N6 H6 0.8600 . ?
C8 C9 1.370(6) . ?
C8 C92 1.530(6) . ?
C188 C189 1.524(6) . ?
C188 H18A 0.9700 . ?
C188 H18B 0.9700 . ?
C35 C38 1.384(6) . ?
C35 C33 1.401(7) . ?
C35 H35 0.9300 . ?
C5 C4 1.531(5) . ?
C142 C141 1.513(6) . ?
C142 C143 1.538(6) . ?
C186 C185 1.403(6) . ?
C186 H186 0.9300 . ?
C55 C54 1.413(6) . ?
C80 H80 0.9300 . ?
C33 C34 1.392(7) . ?
C33 C28 1.536(6) . ?
C137 C138 1.404(6) . ?
C100 C99 1.556(6) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C105 C106 1.422(6) . ?
C135 C136 1.384(6) . ?
C135 C121 1.530(7) 2 ?
C138 C136 1.407(7) . ?
C138 C139 1.453(6) . ?
C161 H161 0.9300 . ?
C2 C1 1.523(6) . ?
C2 C4 1.531(7) . ?
C2 C3 1.534(6) . ?
N16 C116 1.273(7) . ?
N16 N15 1.372(6) . ?
C170 C171 1.506(7) . ?
C170 C172 1.523(6) . ?
N3 C20 1.322(9) . ?
N3 N4 1.395(7) . ?
N3 H3 0.8600 . ?
C61 C62 1.539(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C189 C191 1.500(6) . ?
C189 C190 1.530(6) . ?
N25 C193 1.257(7) . ?
N25 C195 1.397(8) . ?
N25 C194 1.497(8) . ?
C152 H152 0.9300 . ?
C89 C91 1.516(7) . ?
C89 C90 1.521(7) . ?
C10 C11 1.406(7) . ?
C9 C11 1.405(7) . ?
C11 C12 1.447(7) . ?
C57 C54 1.400(7) . ?
C127 C118 1.396(6) . ?
C127 C128 1.522(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C74 C73 1.388(6) . ?
C74 H74 0.9300 . ?
C77 C76 1.391(6) . ?
C77 H77 0.9300 . ?
C128 C129 1.559(6) . ?
C205 H205 0.9300 . ?
O4 C20 1.235(7) . ?
C106 C107 1.455(6) . ?
C120 C119 1.386(7) . ?
C120 C121 1.527(7) . ?
O40 C202 1.217(8) . ?
C71 H71 0.9300 . ?
C99 C97 1.511(8) . ?
C99 C98 1.527(7) . ?
C54 C53 1.446(6) . ?
C121 C122 1.562(6) . ?
N15 C115 1.372(8) . ?
N15 H15 0.8600 . ?
C129 C130 1.514(7) . ?
C129 H12A 0.9700 . ?
C129 H12B 0.9700 . ?
C182 C183 1.397(7) . ?
C182 H182 0.9300 . ?
C62 C64 1.482(8) . ?
C62 C63 1.506(7) . ?
O37 C193 1.292(8) . ?
C73 C75 1.385(7) . ?
C73 C72 1.493(6) . ?
C117 C119 1.379(7) . ?
C117 C118 1.430(6) . ?
C117 C116 1.461(7) . ?
C94 C96 1.520(7) . ?
C94 C95 1.525(8) . ?
N4 C21 1.239(8) . ?
C25 C27 1.392(8) . ?
C25 C26 1.415(7) . ?
C25 H25 0.9300 . ?
O43 C211 1.263(8) . ?
C38 C37 1.398(7) . ?
C38 C39 1.512(7) . ?
C27 C24 1.392(7) . ?
C27 C28 1.511(6) . ?
C75 C76 1.381(7) . ?
C75 H75 0.9300 . ?
C122 C123 1.530(7) . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?
C28 C29 1.541(7) . ?
C183 C184 1.369(6) . ?
C183 H183 0.9300 . ?
C139 H139 0.9300 . ?
C52 C51 1.487(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C130 C132 1.509(8) . ?
C130 C131 1.537(7) . ?
C53 H53 0.9300 . ?
C76 H76 0.9300 . ?
C36 C37 1.399(7) . ?
C36 C34 1.399(6) . ?
C36 C44 1.431(7) . ?
N30 C208 1.317(8) . ?
N30 C209 1.451(9) . ?
N30 C210 1.471(8) . ?
C24 C22 1.416(7) . ?
C157 C156 1.384(6) . ?
C157 H157 0.9300 . ?
C107 H107 0.9300 . ?
C185 C184 1.388(7) . ?
C185 C140 1.476(6) 2 ?
O9 C45 1.210(7) . ?
C12 H12 0.9300 . ?
C29 C30 1.528(7) . ?
C29 H29 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C51 C49 1.374(7) . ?
C51 C50 1.379(7) . ?
C26 C23 1.382(8) . ?
C26 C39 1.536(9) 2_655 ?
C172 H17A 0.9600 . ?
C172 H17B 0.9600 . ?
C172 H17C 0.9600 . ?
C123 C125 1.528(8) . ?
C123 C124 1.528(7) . ?
C143 H9 0.9600 . ?
C143 H13 0.9600 . ?
C143 H14C 0.9600 . ?
C199 H199 0.9300 . ?
C184 H184 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C44 H44 0.9300 . ?
N28 C202 1.328(8) . ?
N28 C203 1.425(11) . ?
N28 C204 1.437(11) . ?
C190 H19A 0.9600 . ?
C190 H19B 0.9600 . ?
C190 H19C 0.9600 . ?
C50 C46 1.394(7) . ?
C50 H50 0.9300 . ?
C30 C31 1.516(8) . ?
C30 C32 1.521(9) . ?
C155 C156 1.385(7) . ?
C155 H155 0.9300 . ?
C196 H196 0.9300 . ?
C141 H14D 0.9600 . ?
C141 H14E 0.9600 . ?
C141 H14F 0.9600 . ?
C14 C19 1.388(8) . ?
C14 C15 1.396(10) . ?
C14 C13 1.484(8) . ?
C39 C40 1.566(9) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C114 C113 1.362(8) . ?
C114 C110 1.389(7) . ?
C114 C115 1.466(8) . ?
C191 H19D 0.9600 . ?
C191 H19E 0.9600 . ?
C191 H19F 0.9600 . ?
C197 H19G 0.9600 . ?
C197 H19H 0.9600 . ?
C197 H19I 0.9600 . ?
C116 H116 0.9300 . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C46 C47 1.408(8) . ?
C46 C45 1.494(8) . ?
C207 H20A 0.9600 . ?
C207 H20B 0.9600 . ?
C207 H20C 0.9600 . ?
C156 H156 0.9300 . ?
C49 C48 1.396(8) . ?
C49 H49 0.9300 . ?
C208 H208 0.9300 . ?
C108 C109 1.491(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C22 C23 1.421(9) . ?
C22 C21 1.444(9) . ?
C109 C111 1.365(8) . ?
C109 C110 1.373(7) . ?
C21 H21A 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C19 C18 1.405(8) . ?
C19 H19 0.9300 . ?
C193 H193 0.9300 . ?
C132 H13D 0.9600 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
O22 C115 1.244(8) . ?
C171 H17D 0.9600 . ?
C171 H17E 0.9600 . ?
C171 H17F 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C47 C48 1.367(8) . ?
C47 H47 0.9300 . ?
C40 C41 1.480(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C48 H48 0.9300 . ?
C110 H110 0.9300 . ?
C125 H1 0.9600 . ?
C125 H4 0.9600 . ?
C125 H5 0.9600 . ?
N31 C211 1.366(10) . ?
N31 C213 1.445(10) . ?
N31 C212 1.485(12) . ?
C18 C17 1.387(10) . ?
C18 C20 1.502(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C206 H20D 0.9600 . ?
C206 H20E 0.9600 . ?
C206 H20F 0.9600 . ?
C202 H202 0.9300 . ?
C201 H20G 0.9600 . ?
C201 H20H 0.9600 . ?
C201 H20I 0.9600 . ?
C113 C112 1.356(9) . ?
C113 H113 0.9300 . ?
C124 H8 0.9600 . ?
C124 H12E 0.9600 . ?
C124 H12F 0.9600 . ?
C15 C16 1.370(9) . ?
C15 H15A 0.9300 . ?
C111 C112 1.374(8) . ?
C111 H111 0.9300 . ?
C16 C17 1.393(10) . ?
C16 H16 0.9300 . ?
C200 H20J 0.9600 . ?
C200 H20K 0.9600 . ?
C200 H20L 0.9600 . ?
C17 H17 0.9300 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C210 H21D 0.9600 . ?
C198 H19J 0.9600 . ?
C198 H19K 0.9600 . ?
C198 H19L 0.9600 . ?
C195 H19M 0.9600 . ?
C195 H19N 0.9600 . ?
C195 H19O 0.9600 . ?
C211 H211 0.9300 . ?
C41 C42 1.495(13) . ?
C41 C43 1.531(14) . ?
C084 O44 1.190(10) . ?
C084 N32 1.237(14) . ?
C084 H084 0.9300 . ?
C194 H19P 0.9600 . ?
C194 H19Q 0.9600 . ?
C194 H19R 0.9600 . ?
C203 H20M 0.9600 . ?
C203 H20N 0.9600 . ?
C203 H20O 0.9600 . ?
N32 C08Q 1.355(14) . ?
N32 C300 1.61(3) . ?
C112 H112 0.9300 . ?
C204 H20P 0.9600 . ?
C204 H20Q 0.9600 . ?
C204 H20R 0.9600 . ?
C209 H20S 0.9600 . ?
C209 H20T 0.9600 . ?
C209 H20U 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C212 H21E 0.9600 . ?
C212 H21F 0.9600 . ?
C212 H21G 0.9600 . ?
C08Q H08A 0.9600 . ?
C08Q H08B 0.9600 . ?
C08Q H08C 0.9600 . ?
C213 H21H 0.9600 . ?
C213 H21I 0.9600 . ?
C213 H21J 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C300 H30A 0.9600 . ?
C300 H30B 0.9600 . ?
C300 H30C 0.9600 . ?
