#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:34:18 +0300 (Fri, 05 May 2023) $
#$Revision: 283118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131497.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_7131497
loop_
_publ_author_name
'Zhao, Jie'
'Zhang, Wenyao'
'Zheng, Yayun'
'Wang, Yue'
'Yang, Dong'
_publ_section_title
;
 Fluorescence "ON-OFF-ON" response in the formation of a tetrahedral
 anionocage and encapsulation of halogenated hydrocarbons.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5229
_journal_page_last               5232
_journal_paper_doi               10.1039/d2cc06485e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C470.03 H676.06 N60 O40.68 P4'
_chemical_formula_weight         7941.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-09 deposited with the CCDC.	2023-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.4137(3)
_cell_length_b                   32.1377(2)
_cell_length_c                   50.4723(4)
_cell_measurement_reflns_used    73335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.3580
_cell_measurement_theta_min      2.2010
_cell_volume                     50955.0(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            241157
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.126
_diffrn_reflns_theta_min         2.153
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70820
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             17207
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.432(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5120
_refine_ls_number_reflns         97172
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.001
_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          0.2505
_refine_ls_wR_factor_ref         0.2663
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                80248
_reflns_number_total             97172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06485e2.cif
_cod_data_source_block           cage_1Me
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7131497.cif.
;
_cod_database_code               7131497
_shelx_shelxl_version_number     2014/7
_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   0.939
_shelx_estimated_absorpt_t_max   0.939
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42735(9) 0.24110(8) 0.44043(5) 0.047 Uani 1 1 d . . . . .
H1 H 0.4435 0.2495 0.4554 0.056 Uiso 1 1 calc R U . . .
C2 C 0.40557(10) 0.27131(8) 0.42589(5) 0.048 Uani 1 1 d . . . . .
C3 C 0.38115(11) 0.25827(9) 0.40419(6) 0.054 Uani 1 1 d . . . . .
H3 H 0.3657 0.2784 0.3943 0.065 Uiso 1 1 calc R U . . .
C4 C 0.37890(9) 0.21688(8) 0.39665(6) 0.046 Uani 1 1 d . . . . .
C5 C 0.40164(9) 0.18765(9) 0.41112(5) 0.047 Uani 1 1 d . . . . .
H5 H 0.4009 0.1593 0.4058 0.056 Uiso 1 1 calc R U . . .
C6 C 0.42620(9) 0.19928(8) 0.43379(5) 0.045 Uani 1 1 d . . . . .
C7 C 0.45062(9) 0.16866(8) 0.44909(5) 0.043 Uani 1 1 d . . . . .
C8 C 0.43821(10) 0.12654(9) 0.45209(6) 0.054 Uani 1 1 d . . . . .
H8 H 0.4130 0.1172 0.4435 0.065 Uiso 1 1 calc R U . . .
C9 C 0.46120(10) 0.09874(8) 0.46689(6) 0.052 Uani 1 1 d . . . . .
H9 H 0.4517 0.0708 0.4685 0.063 Uiso 1 1 calc R U . . .
C10 C 0.49885(8) 0.11119(7) 0.47979(5) 0.041 Uani 1 1 d . . . . .
C11 C 0.51037(8) 0.15293(8) 0.47759(6) 0.047 Uani 1 1 d . . . . .
H11 H 0.5350 0.1627 0.4865 0.056 Uiso 1 1 calc R U . . .
C12 C 0.48683(9) 0.17979(9) 0.46283(6) 0.052 Uani 1 1 d . . . . .
H12 H 0.4959 0.2080 0.4619 0.062 Uiso 1 1 calc R U . . .
C13 C 0.55347(8) 0.08800(8) 0.51182(5) 0.042 Uani 1 1 d . . . . .
C14 C 0.60224(8) 0.05083(8) 0.54245(5) 0.043 Uani 1 1 d . . . . .
C15 C 0.61556(11) 0.08579(10) 0.55626(6) 0.057 Uani 1 1 d . . . . .
H15 H 0.6044 0.1123 0.5516 0.069 Uiso 1 1 calc R U . . .
C16 C 0.64513(11) 0.08284(11) 0.57692(6) 0.062 Uani 1 1 d . . . . .
H16 H 0.6544 0.1073 0.5858 0.074 Uiso 1 1 calc R U . . .
C17 C 0.66034(10) 0.04568(11) 0.58419(6) 0.058 Uani 1 1 d . . . . .
H17 H 0.6797 0.0436 0.5986 0.069 Uiso 1 1 calc R U . . .
C18 C 0.64784(10) 0.01004(10) 0.57064(6) 0.056 Uani 1 1 d . . . . .
H18 H 0.6585 -0.0162 0.5762 0.067 Uiso 1 1 calc R U . . .
C19 C 0.62002(9) 0.01175(9) 0.54899(5) 0.047 Uani 1 1 d . . . . .
C20 C 0.63787(10) -0.05539(9) 0.52978(6) 0.056 Uani 1 1 d . . . . .
C21 C 0.64381(9) -0.12180(9) 0.50641(7) 0.059 Uani 1 1 d . . . . .
C22 C 0.63888(12) -0.13852(11) 0.48198(7) 0.069 Uani 1 1 d . . . . .
H22 H 0.6212 -0.1247 0.4695 0.082 Uiso 1 1 calc R U . . .
C23 C 0.65848(14) -0.17455(12) 0.47467(8) 0.077 Uani 1 1 d . . . . .
H23 H 0.6540 -0.1851 0.4573 0.092 Uiso 1 1 calc R U . . .
C24 C 0.68462(12) -0.19623(11) 0.49167(9) 0.072 Uani 1 1 d . . . . .
C25 C 0.69036(14) -0.17975(13) 0.51613(10) 0.092 Uani 1 1 d . . . . .
H25 H 0.7085 -0.1937 0.5283 0.110 Uiso 1 1 calc R U . . .
C26 C 0.67027(14) -0.14256(12) 0.52417(8) 0.084 Uani 1 1 d . . . . .
H26 H 0.6747 -0.1318 0.5415 0.101 Uiso 1 1 calc R U . . .
C27 C 0.70670(15) -0.23584(13) 0.48441(11) 0.089 Uani 1 1 d . . . . .
H27A H 0.6859 -0.2586 0.4838 0.133 Uiso 1 1 calc R U . . .
H27B H 0.7285 -0.2422 0.4977 0.133 Uiso 1 1 calc R U . . .
H27C H 0.7202 -0.2327 0.4670 0.133 Uiso 1 1 calc R U . . .
C28 C 0.35176(9) 0.20548(8) 0.37340(5) 0.046 Uani 1 1 d . . . . .
C29 C 0.33447(8) 0.16605(8) 0.37018(5) 0.042 Uani 1 1 d . . . . .
H29 H 0.3414 0.1450 0.3827 0.050 Uiso 1 1 calc R U . . .
C30 C 0.30727(8) 0.15622(8) 0.34929(5) 0.042 Uani 1 1 d . . . . .
H30 H 0.2965 0.1287 0.3474 0.051 Uiso 1 1 calc R U . . .
C31 C 0.29595(8) 0.18693(8) 0.33110(5) 0.040 Uani 1 1 d . . . . .
C32 C 0.31321(8) 0.22638(8) 0.33378(5) 0.043 Uani 1 1 d . . . . .
H32 H 0.3059 0.2475 0.3214 0.051 Uiso 1 1 calc R U . . .
C33 C 0.34104(9) 0.23542(8) 0.35424(5) 0.046 Uani 1 1 d . . . . .
H33 H 0.3532 0.2625 0.3554 0.055 Uiso 1 1 calc R U . . .
C34 C 0.25788(8) 0.14224(7) 0.29868(5) 0.042 Uani 1 1 d . . . . .
C35 C 0.22050(8) 0.11262(7) 0.25959(6) 0.044 Uani 1 1 d . . . . .
C36 C 0.21757(9) 0.07182(9) 0.26922(7) 0.055 Uani 1 1 d . . . . .
H36 H 0.2278 0.0652 0.2864 0.065 Uiso 1 1 calc R U . . .
C37 C 0.19939(10) 0.04071(9) 0.25319(7) 0.058 Uani 1 1 d . . . . .
H37 H 0.1983 0.0129 0.2596 0.070 Uiso 1 1 calc R U . . .
C38 C 0.18327(10) 0.04961(9) 0.22857(7) 0.059 Uani 1 1 d . . . . .
H38 H 0.1702 0.0285 0.2182 0.071 Uiso 1 1 calc R U . . .
C39 C 0.18631(11) 0.09000(10) 0.21904(7) 0.058 Uani 1 1 d . . . . .
H39 H 0.1754 0.0964 0.2020 0.070 Uiso 1 1 calc R U . . .
C40 C 0.20507(8) 0.12128(8) 0.23401(6) 0.046 Uani 1 1 d . . . . .
C41 C 0.21701(9) 0.17160(9) 0.19788(5) 0.050 Uani 1 1 d . . . . .
C42 C 0.23403(12) 0.22837(10) 0.16816(6) 0.061 Uani 1 1 d . . . . .
C43 C 0.20980(14) 0.21789(13) 0.14584(8) 0.078 Uani 1 1 d . . . . .
H43 H 0.1846 0.2018 0.1477 0.094 Uiso 1 1 calc R U . . .
C44 C 0.22303(16) 0.23129(14) 0.12053(8) 0.090 Uani 1 1 d . . . . .
H44 H 0.2074 0.2226 0.1054 0.108 Uiso 1 1 calc R U . . .
C45 C 0.25723(19) 0.25605(17) 0.11733(10) 0.103 Uani 1 1 d . . . . .
C46 C 0.2809(2) 0.26793(18) 0.13970(10) 0.111 Uani 1 1 d . . . . .
H46 H 0.3049 0.2857 0.1377 0.134 Uiso 1 1 calc R U . . .
C47 C 0.26908(15) 0.25349(12) 0.16511(8) 0.082 Uani 1 1 d . . . . .
H47 H 0.2854 0.2612 0.1802 0.099 Uiso 1 1 calc R U . . .
C48 C 0.2748(3) 0.2667(2) 0.08960(12) 0.142 Uani 1 1 d . . . . .
H48A H 0.2673 0.2445 0.0772 0.214 Uiso 1 1 calc R U . . .
H48B H 0.3058 0.2695 0.0905 0.214 Uiso 1 1 calc R U . . .
H48C H 0.2624 0.2930 0.0835 0.214 Uiso 1 1 calc R U . . .
C49 C 0.40969(9) 0.31616(8) 0.43188(5) 0.048 Uani 1 1 d . . . . .
C50 C 0.41257(12) 0.34476(9) 0.41155(6) 0.059 Uani 1 1 d . . . . .
H50 H 0.4121 0.3351 0.3938 0.071 Uiso 1 1 calc R U . . .
C51 C 0.41612(10) 0.38704(8) 0.41616(6) 0.052 Uani 1 1 d . . . . .
H51 H 0.4174 0.4059 0.4017 0.062 Uiso 1 1 calc R U . . .
C52 C 0.41778(8) 0.40174(7) 0.44188(5) 0.041 Uani 1 1 d . . . . .
C53 C 0.41471(8) 0.37341(8) 0.46262(5) 0.042 Uani 1 1 d . . . . .
H53 H 0.4152 0.3833 0.4803 0.050 Uiso 1 1 calc R U . . .
C54 C 0.41094(8) 0.33134(8) 0.45806(5) 0.045 Uani 1 1 d . . . . .
H54 H 0.4092 0.3126 0.4726 0.053 Uiso 1 1 calc R U . . .
C55 C 0.41576(8) 0.47668(7) 0.43224(5) 0.040 Uani 1 1 d . . . . .
C56 C 0.42970(9) 0.55257(8) 0.43055(5) 0.045 Uani 1 1 d . . . . .
C57 C 0.39641(9) 0.56381(9) 0.41330(5) 0.048 Uani 1 1 d . . . . .
H57 H 0.3765 0.5434 0.4077 0.058 Uiso 1 1 calc R U . . .
C58 C 0.39248(10) 0.60360(10) 0.40465(6) 0.058 Uani 1 1 d . . . . .
H58 H 0.3691 0.6109 0.3936 0.069 Uiso 1 1 calc R U . . .
C59 C 0.42140(11) 0.63322(10) 0.41149(7) 0.063 Uani 1 1 d . . . . .
H59 H 0.4190 0.6607 0.4047 0.075 Uiso 1 1 calc R U . . .
C60 C 0.45422(11) 0.62295(9) 0.42844(6) 0.059 Uani 1 1 d . . . . .
H60 H 0.4737 0.6439 0.4340 0.070 Uiso 1 1 calc R U . . .
C61 C 0.45922(9) 0.58263(8) 0.43748(6) 0.049 Uani 1 1 d . . . . .
C62 C 0.53347(9) 0.58772(8) 0.45300(6) 0.050 Uani 1 1 d . . . . .
C63 C 0.59935(8) 0.59290(8) 0.47957(6) 0.046 Uani 1 1 d . . . . .
C64 C 0.62366(9) 0.57371(9) 0.49874(6) 0.051 Uani 1 1 d . . . . .
H64 H 0.6136 0.5487 0.5066 0.061 Uiso 1 1 calc R U . . .
C65 C 0.66236(10) 0.58984(9) 0.50693(7) 0.055 Uani 1 1 d . . . . .
H65 H 0.6780 0.5758 0.5203 0.066 Uiso 1 1 calc R U . . .
C66 C 0.67880(9) 0.62598(9) 0.49606(7) 0.057 Uani 1 1 d . . . . .
C67 C 0.65444(12) 0.64409(10) 0.47564(8) 0.071 Uani 1 1 d . . . . .
H67 H 0.6653 0.6681 0.4670 0.086 Uiso 1 1 calc R U . . .
C68 C 0.61628(11) 0.62888(10) 0.46775(7) 0.066 Uani 1 1 d . . . . .
H68 H 0.6008 0.6426 0.4541 0.080 Uiso 1 1 calc R U . . .
C69 C 0.71935(11) 0.64478(12) 0.50538(9) 0.072 Uani 1 1 d . . . . .
H69A H 0.7372 0.6517 0.4901 0.108 Uiso 1 1 calc R U . . .
H69B H 0.7344 0.6249 0.5168 0.108 Uiso 1 1 calc R U . . .
H69C H 0.7132 0.6702 0.5154 0.108 Uiso 1 1 calc R U . . .
C70 C 0.51599(8) 0.34699(8) 0.30516(5) 0.040 Uani 1 1 d . . . . .
C71 C 0.53213(8) 0.36656(7) 0.32773(5) 0.038 Uani 1 1 d . . . . .
H71 H 0.5620 0.3659 0.3308 0.046 Uiso 1 1 calc R U . . .
C72 C 0.50616(8) 0.38705(7) 0.34588(5) 0.040 Uani 1 1 d . . . . .
C73 C 0.46212(8) 0.38743(7) 0.34127(5) 0.040 Uani 1 1 d . . . . .
H73 H 0.4440 0.4015 0.3534 0.048 Uiso 1 1 calc R U . . .
C74 C 0.44440(8) 0.36754(7) 0.31935(5) 0.039 Uani 1 1 d . . . . .
C75 C 0.47190(8) 0.34848(8) 0.30097(5) 0.040 Uani 1 1 d . . . . .
H75 H 0.4603 0.3364 0.2854 0.048 Uiso 1 1 calc R U . . .
C76 C 0.54341(8) 0.32112(7) 0.28763(5) 0.039 Uani 1 1 d . . . . .
C77 C 0.52713(8) 0.28713(8) 0.27396(6) 0.045 Uani 1 1 d . . . . .
H77 H 0.4974 0.2820 0.2747 0.054 Uiso 1 1 calc R U . . .
C78 C 0.55258(9) 0.26053(8) 0.25935(5) 0.047 Uani 1 1 d . . . . .
H78 H 0.5403 0.2374 0.2505 0.056 Uiso 1 1 calc R U . . .
C79 C 0.59606(8) 0.26765(7) 0.25770(5) 0.039 Uani 1 1 d . . . . .
C80 C 0.61288(8) 0.30200(8) 0.27037(5) 0.044 Uani 1 1 d . . . . .
H80 H 0.6425 0.3077 0.2689 0.052 Uiso 1 1 calc R U . . .
C81 C 0.58722(8) 0.32826(8) 0.28511(5) 0.044 Uani 1 1 d . . . . .
H81 H 0.5996 0.3516 0.2937 0.052 Uiso 1 1 calc R U . . .
C82 C 0.61366(8) 0.21186(7) 0.22555(5) 0.041 Uani 1 1 d . . . . .
C83 C 0.64831(10) 0.15756(9) 0.19772(5) 0.049 Uani 1 1 d . . . . .
C84 C 0.61044(12) 0.14432(12) 0.18527(7) 0.069 Uani 1 1 d . . . . .
H84 H 0.5843 0.1579 0.1892 0.083 Uiso 1 1 calc R U . . .
C85 C 0.61108(15) 0.11156(13) 0.16721(7) 0.083 Uani 1 1 d . . . . .
H85 H 0.5854 0.1020 0.1593 0.099 Uiso 1 1 calc R U . . .
C86 C 0.64916(14) 0.09324(11) 0.16091(7) 0.071 Uani 1 1 d . . . . .
H86 H 0.6496 0.0714 0.1482 0.085 Uiso 1 1 calc R U . . .
C87 C 0.68681(12) 0.10570(9) 0.17251(6) 0.058 Uani 1 1 d . . . . .
H87 H 0.7129 0.0927 0.1677 0.070 Uiso 1 1 calc R U . . .
C88 C 0.68643(10) 0.13790(8) 0.19161(5) 0.049 Uani 1 1 d . . . . .
C89 C 0.76042(10) 0.12605(8) 0.20792(6) 0.050 Uani 1 1 d . . . . .
C90 C 0.83020(11) 0.12554(10) 0.22973(7) 0.058 Uani 1 1 d . . . . .
C91 C 0.85164(11) 0.09758(12) 0.21411(8) 0.069 Uani 1 1 d . . . . .
H91 H 0.8401 0.0900 0.1974 0.082 Uiso 1 1 calc R U . . .
C92 C 0.88964(13) 0.08034(13) 0.22219(8) 0.078 Uani 1 1 d . . . . .
H92 H 0.9033 0.0604 0.2112 0.094 Uiso 1 1 calc R U . . .
C93 C 0.90908(12) 0.09176(11) 0.24682(7) 0.068 Uani 1 1 d . . . . .
C94 C 0.88560(13) 0.11943(13) 0.26253(8) 0.074 Uani 1 1 d . . . . .
H94 H 0.8965 0.1274 0.2793 0.089 Uiso 1 1 calc R U . . .
C95 C 0.84722(12) 0.13526(11) 0.25424(7) 0.066 Uani 1 1 d . . . . .
H95 H 0.8319 0.1534 0.2657 0.079 Uiso 1 1 calc R U . . .
C96 C 0.95025(15) 0.07319(15) 0.25493(10) 0.086 Uani 1 1 d . . . . .
H96A H 0.9475 0.0613 0.2727 0.128 Uiso 1 1 calc R U . . .
H96B H 0.9723 0.0948 0.2550 0.128 Uiso 1 1 calc R U . . .
H96C H 0.9582 0.0512 0.2424 0.128 Uiso 1 1 calc R U . . .
C97 C 0.39756(8) 0.36125(7) 0.31657(5) 0.040 Uani 1 1 d . . . . .
C98 C 0.37799(8) 0.35542(8) 0.29216(5) 0.043 Uani 1 1 d . . . . .
H98 H 0.3943 0.3576 0.2764 0.052 Uiso 1 1 calc R U . . .
C99 C 0.33501(8) 0.34651(8) 0.29053(6) 0.044 Uani 1 1 d . . . . .
H99 H 0.3224 0.3426 0.2736 0.053 Uiso 1 1 calc R U . . .
C100 C 0.30991(8) 0.34319(7) 0.31312(6) 0.045 Uani 1 1 d . . . . .
C101 C 0.32917(8) 0.34872(8) 0.33778(6) 0.044 Uani 1 1 d . . . . .
H101 H 0.3130 0.3460 0.3536 0.053 Uiso 1 1 calc R U . . .
C102 C 0.37245(9) 0.35833(8) 0.33897(6) 0.046 Uani 1 1 d . . . . .
H102 H 0.3851 0.3630 0.3558 0.055 Uiso 1 1 calc R U . . .
C103 C 0.23511(9) 0.34892(8) 0.32675(6) 0.049 Uani 1 1 d . . . . .
C104 C 0.15739(9) 0.34151(9) 0.33332(6) 0.053 Uani 1 1 d . . . . .
C105 C 0.15108(10) 0.37513(10) 0.35030(7) 0.058 Uani 1 1 d . . . . .
H105 H 0.1742 0.3931 0.3545 0.070 Uiso 1 1 calc R U . . .
C106 C 0.11150(12) 0.38247(12) 0.36107(7) 0.069 Uani 1 1 d . . . . .
H106 H 0.1077 0.4058 0.3724 0.083 Uiso 1 1 calc R U . . .
C107 C 0.07792(11) 0.35744(12) 0.35602(8) 0.073 Uani 1 1 d . . . . .
H107 H 0.0510 0.3628 0.3639 0.087 Uiso 1 1 calc R U . . .
C108 C 0.08339(11) 0.32342(11) 0.33900(8) 0.064 Uani 1 1 d . . . . .
H108 H 0.0599 0.3059 0.3350 0.077 Uiso 1 1 calc R U . . .
C109 C 0.12303(9) 0.31520(10) 0.32793(6) 0.054 Uani 1 1 d . . . . .
C110 C 0.10981(9) 0.24315(9) 0.31409(6) 0.053 Uani 1 1 d . . . . .
C111 C 0.10148(9) 0.17549(8) 0.29277(6) 0.048 Uani 1 1 d . . . . .
C112 C 0.06394(13) 0.16374(14) 0.30350(10) 0.098 Uani 1 1 d . . . . .
H112 H 0.0475 0.1834 0.3131 0.118 Uiso 1 1 calc R U . . .
C113 C 0.04913(15) 0.12351(16) 0.30069(11) 0.109 Uani 1 1 d . . . . .
H113 H 0.0239 0.1156 0.3098 0.130 Uiso 1 1 calc R U . . .
C114 C 0.06924(10) 0.09472(10) 0.28541(7) 0.059 Uani 1 1 d . . . . .
C115 C 0.10707(10) 0.10630(10) 0.27561(8) 0.066 Uani 1 1 d . . . . .
H115 H 0.1236 0.0865 0.2661 0.079 Uiso 1 1 calc R U . . .
C116 C 0.12263(10) 0.14569(11) 0.27885(9) 0.070 Uani 1 1 d . . . . .
H116 H 0.1493 0.1525 0.2711 0.085 Uiso 1 1 calc R U . . .
C117 C 0.05358(12) 0.05054(11) 0.28271(9) 0.070 Uani 1 1 d . . . . .
H11B H 0.0775 0.0323 0.2782 0.105 Uiso 1 1 calc R U . . .
H11C H 0.0321 0.0491 0.2687 0.105 Uiso 1 1 calc R U . . .
H11D H 0.0410 0.0415 0.2995 0.105 Uiso 1 1 calc R U . . .
C118 C 0.52357(8) 0.40395(8) 0.37109(5) 0.040 Uani 1 1 d . . . . .
C119 C 0.55923(8) 0.38663(9) 0.38247(5) 0.045 Uani 1 1 d . . . . .
H119 H 0.5740 0.3655 0.3731 0.055 Uiso 1 1 calc R U . . .
C120 C 0.57464(8) 0.39883(8) 0.40719(5) 0.043 Uani 1 1 d . . . . .
H120 H 0.5991 0.3857 0.4145 0.052 Uiso 1 1 calc R U . . .
C121 C 0.55392(8) 0.43046(9) 0.42119(5) 0.043 Uani 1 1 d . . . . .
C122 C 0.51890(8) 0.44896(9) 0.40956(5) 0.043 Uani 1 1 d . . . . .
H122 H 0.5049 0.4711 0.4185 0.052 Uiso 1 1 calc R U . . .
C123 C 0.50368(8) 0.43587(8) 0.38510(5) 0.042 Uani 1 1 d . . . . .
H123 H 0.4792 0.4489 0.3778 0.051 Uiso 1 1 calc R U . . .
C124 C 0.60612(8) 0.43866(11) 0.45758(5) 0.052 Uani 1 1 d . . . . .
C125 C 0.64577(8) 0.46253(9) 0.49736(5) 0.046 Uani 1 1 d . . . . .
C126 C 0.68600(8) 0.46141(10) 0.48593(6) 0.052 Uani 1 1 d . . . . .
H126 H 0.6887 0.4553 0.4676 0.062 Uiso 1 1 calc R U . . .
C127 C 0.72247(9) 0.46903(10) 0.50090(6) 0.055 Uani 1 1 d . . . . .
H127 H 0.7497 0.4683 0.4928 0.065 Uiso 1 1 calc R U . . .
C128 C 0.71877(9) 0.47763(10) 0.52748(6) 0.053 Uani 1 1 d . . . . .
H128 H 0.7436 0.4823 0.5378 0.063 Uiso 1 1 calc R U . . .
C129 C 0.67941(8) 0.47961(9) 0.53925(5) 0.046 Uani 1 1 d . . . . .
H129 H 0.6772 0.4868 0.5575 0.056 Uiso 1 1 calc R U . . .
C130 C 0.64253(7) 0.47105(8) 0.52469(5) 0.039 Uani 1 1 d . . . . .
C131 C 0.59239(8) 0.46424(9) 0.56245(5) 0.045 Uani 1 1 d . . . . .
C132 C 0.53075(9) 0.46016(10) 0.59249(5) 0.050 Uani 1 1 d . . . . .
C133 C 0.54895(12) 0.47136(15) 0.61623(7) 0.072 Uani 1 1 d . . . . .
H133 H 0.5769 0.4827 0.6167 0.087 Uiso 1 1 calc R U . . .
C134 C 0.52573(12) 0.46580(18) 0.63996(7) 0.083 Uani 1 1 d . . . . .
H134 H 0.5387 0.4734 0.6563 0.100 Uiso 1 1 calc R U . . .
C135 C 0.48545(10) 0.45001(12) 0.64043(6) 0.064 Uani 1 1 d . . . . .
C136 C 0.46787(11) 0.43913(14) 0.61659(6) 0.067 Uani 1 1 d . . . . .
H136 H 0.4399 0.4279 0.6164 0.080 Uiso 1 1 calc R U . . .
C137 C 0.48929(9) 0.44381(11) 0.59279(6) 0.059 Uani 1 1 d . . . . .
H137 H 0.4759 0.4360 0.5767 0.070 Uiso 1 1 calc R U . . .
C138 C 0.46072(13) 0.44538(17) 0.66584(8) 0.082 Uani 1 1 d . . . . .
H13A H 0.4308 0.4524 0.6627 0.123 Uiso 1 1 calc R U . . .
H13B H 0.4725 0.4641 0.6793 0.123 Uiso 1 1 calc R U . . .
H13C H 0.4628 0.4166 0.6721 0.123 Uiso 1 1 calc R U . . .
C139 C 0.63534(9) 0.20170(8) 0.39799(6) 0.047 Uani 1 1 d . . . . .
H139 H 0.6520 0.1848 0.3865 0.056 Uiso 1 1 calc R U . . .
C140 C 0.63348(9) 0.24380(8) 0.39361(5) 0.047 Uani 1 1 d . . . . .
C141 C 0.60969(10) 0.26832(8) 0.41120(6) 0.051 Uani 1 1 d . . . . .
H141 H 0.6086 0.2976 0.4086 0.062 Uiso 1 1 calc R U . . .
C142 C 0.58745(9) 0.25071(8) 0.43245(5) 0.047 Uani 1 1 d . . . . .
C143 C 0.59003(9) 0.20839(8) 0.43617(6) 0.048 Uani 1 1 d . . . . .
H143 H 0.5756 0.1962 0.4508 0.057 Uiso 1 1 calc R U . . .
C144 C 0.61309(9) 0.18288(8) 0.41912(5) 0.046 Uani 1 1 d . . . . .
C145 C 0.65599(8) 0.26382(7) 0.37114(5) 0.043 Uani 1 1 d . . . . .
C146 C 0.69423(8) 0.24931(8) 0.36106(5) 0.042 Uani 1 1 d . . . . .
H146 H 0.7080 0.2263 0.3692 0.050 Uiso 1 1 calc R U . . .
C147 C 0.71268(8) 0.26846(7) 0.33887(5) 0.040 Uani 1 1 d . . . . .
H147 H 0.7387 0.2579 0.3320 0.047 Uiso 1 1 calc R U . . .
C148 C 0.69391(8) 0.30229(7) 0.32687(5) 0.039 Uani 1 1 d . . . . .
C149 C 0.65732(8) 0.31813(8) 0.33757(5) 0.044 Uani 1 1 d . . . . .
H149 H 0.6450 0.3425 0.3303 0.053 Uiso 1 1 calc R U . . .
C150 C 0.63811(10) 0.29857(8) 0.35915(6) 0.051 Uani 1 1 d . . . . .
H150 H 0.6121 0.3093 0.3658 0.061 Uiso 1 1 calc R U . . .
C151 C 0.70400(7) 0.35364(7) 0.29146(5) 0.039 Uani 1 1 d . . . . .
C152 C 0.72266(8) 0.39108(7) 0.24972(5) 0.040 Uani 1 1 d . . . . .
C153 C 0.72138(9) 0.43110(8) 0.26045(6) 0.046 Uani 1 1 d . . . . .
H153 H 0.7176 0.4345 0.2790 0.055 Uiso 1 1 calc R U . . .
C154 C 0.72554(10) 0.46583(9) 0.24446(6) 0.053 Uani 1 1 d . . . . .
H154 H 0.7249 0.4928 0.2521 0.064 Uiso 1 1 calc R U . . .
C155 C 0.73065(11) 0.46144(8) 0.21738(6) 0.057 Uani 1 1 d . . . . .
H155 H 0.7329 0.4853 0.2063 0.068 Uiso 1 1 calc R U . . .
C156 C 0.73237(11) 0.42238(8) 0.20672(6) 0.055 Uani 1 1 d . . . . .
H156 H 0.7368 0.4196 0.1882 0.066 Uiso 1 1 calc R U . . .
C157 C 0.72792(9) 0.38665(8) 0.22197(5) 0.045 Uani 1 1 d . . . . .
C158 C 0.71963(10) 0.33530(8) 0.18553(5) 0.050 Uani 1 1 d . . . . .
C159 C 0.71287(12) 0.27400(9) 0.15725(6) 0.058 Uani 1 1 d . . . . .
C160 C 0.69496(12) 0.23505(10) 0.15728(6) 0.062 Uani 1 1 d . . . . .
H160 H 0.6875 0.2228 0.1738 0.074 Uiso 1 1 calc R U . . .
C161 C 0.68732(14) 0.21268(10) 0.13392(7) 0.068 Uani 1 1 d . . . . .
H161 H 0.6749 0.1858 0.1348 0.082 Uiso 1 1 calc R U . . .
C162 C 0.69766(14) 0.22931(10) 0.10989(6) 0.069 Uani 1 1 d . . . . .
C163 C 0.71518(14) 0.26877(12) 0.10958(6) 0.070 Uani 1 1 d . . . . .
H163 H 0.7219 0.2810 0.0930 0.084 Uiso 1 1 calc R U . . .
C164 C 0.72345(14) 0.29131(11) 0.13247(6) 0.068 Uani 1 1 d . . . . .
H164 H 0.7361 0.3181 0.1314 0.081 Uiso 1 1 calc R U . . .
C165 C 0.68991(17) 0.20630(13) 0.08414(8) 0.082 Uani 1 1 d . . . . .
H16B H 0.6875 0.1764 0.0877 0.123 Uiso 1 1 calc R U . . .
H16C H 0.7138 0.2113 0.0720 0.123 Uiso 1 1 calc R U . . .
H16D H 0.6635 0.2163 0.0760 0.123 Uiso 1 1 calc R U . . .
C166 C 0.61195(8) 0.13672(8) 0.42310(5) 0.045 Uani 1 1 d . . . . .
C167 C 0.61448(8) 0.10988(8) 0.40145(5) 0.043 Uani 1 1 d . . . . .
H167 H 0.6203 0.1212 0.3844 0.052 Uiso 1 1 calc R U . . .
C168 C 0.60878(8) 0.06768(7) 0.40385(5) 0.042 Uani 1 1 d . . . . .
H168 H 0.6105 0.0503 0.3887 0.050 Uiso 1 1 calc R U . . .
C169 C 0.60040(8) 0.05029(7) 0.42906(5) 0.039 Uani 1 1 d . . . . .
C170 C 0.60106(9) 0.07684(8) 0.45095(5) 0.043 Uani 1 1 d . . . . .
H170 H 0.5977 0.0656 0.4682 0.052 Uiso 1 1 calc R U . . .
C171 C 0.60650(9) 0.11925(8) 0.44793(5) 0.046 Uani 1 1 d . . . . .
H171 H 0.6065 0.1367 0.4631 0.055 Uiso 1 1 calc R U . . .
C172 C 0.60531(8) -0.02420(7) 0.41883(5) 0.039 Uani 1 1 d . . . . .
C173 C 0.59971(8) -0.10126(8) 0.41763(5) 0.040 Uani 1 1 d . . . . .
C174 C 0.63575(9) -0.10901(8) 0.40224(5) 0.047 Uani 1 1 d . . . . .
H174 H 0.6544 -0.0867 0.3980 0.057 Uiso 1 1 calc R U . . .
C175 C 0.64467(10) -0.14840(9) 0.39312(6) 0.054 Uani 1 1 d . . . . .
H175 H 0.6696 -0.1531 0.3829 0.065 Uiso 1 1 calc R U . . .
C176 C 0.61843(11) -0.18029(10) 0.39848(7) 0.061 Uani 1 1 d . . . . .
H176 H 0.6243 -0.2072 0.3916 0.074 Uiso 1 1 calc R U . . .
C177 C 0.58251(10) -0.17380(9) 0.41412(7) 0.057 Uani 1 1 d . . . . .
H177 H 0.5645 -0.1966 0.4184 0.068 Uiso 1 1 calc R U . . .
C178 C 0.57274(8) -0.13402(8) 0.42367(5) 0.044 Uani 1 1 d . . . . .
C179 C 0.49969(8) -0.14861(8) 0.43773(5) 0.045 Uani 1 1 d . . . . .
C180 C 0.42988(8) -0.15584(8) 0.45963(5) 0.043 Uani 1 1 d . . . . .
C181 C 0.42439(9) -0.19873(8) 0.45706(6) 0.049 Uani 1 1 d . . . . .
H181 H 0.4477 -0.2157 0.4519 0.059 Uiso 1 1 calc R U . . .
C182 C 0.38517(9) -0.21656(9) 0.46203(6) 0.052 Uani 1 1 d . . . . .
H182 H 0.3820 -0.2458 0.4601 0.063 Uiso 1 1 calc R U . . .
C183 C 0.35044(9) -0.19309(9) 0.46973(6) 0.052 Uani 1 1 d . . . . .
C184 C 0.35625(9) -0.15060(9) 0.47256(6) 0.050 Uani 1 1 d . . . . .
H184 H 0.3331 -0.1337 0.4781 0.060 Uiso 1 1 calc R U . . .
C185 C 0.39541(9) -0.13238(8) 0.46741(5) 0.047 Uani 1 1 d . . . . .
H185 H 0.3985 -0.1031 0.4693 0.056 Uiso 1 1 calc R U . . .
C186 C 0.30750(10) -0.21237(11) 0.47565(8) 0.067 Uani 1 1 d . . . . .
H18B H 0.2979 -0.2035 0.4932 0.100 Uiso 1 1 calc R U . . .
H18C H 0.3100 -0.2428 0.4753 0.100 Uiso 1 1 calc R U . . .
H18D H 0.2868 -0.2034 0.4623 0.100 Uiso 1 1 calc R U . . .
C187 C 0.56300(9) 0.27840(8) 0.45053(6) 0.046 Uani 1 1 d . . . . .
C188 C 0.54347(10) 0.31414(8) 0.44102(6) 0.052 Uani 1 1 d . . . . .
H188 H 0.5447 0.3200 0.4226 0.062 Uiso 1 1 calc R U . . .
C189 C 0.52213(9) 0.34153(8) 0.45762(5) 0.048 Uani 1 1 d . . . . .
H189 H 0.5091 0.3657 0.4505 0.057 Uiso 1 1 calc R U . . .
C190 C 0.51978(7) 0.33377(7) 0.48480(5) 0.039 Uani 1 1 d . . . . .
C191 C 0.53845(9) 0.29775(8) 0.49458(5) 0.044 Uani 1 1 d . . . . .
H191 H 0.5365 0.2915 0.5129 0.053 Uiso 1 1 calc R U . . .
C192 C 0.55999(9) 0.27080(8) 0.47783(5) 0.046 Uani 1 1 d . . . . .
H192 H 0.5730 0.2466 0.4850 0.055 Uiso 1 1 calc R U . . .
C193 C 0.47118(8) 0.35143(7) 0.52066(5) 0.041 Uani 1 1 d . . . . .
C194 C 0.42130(9) 0.38391(8) 0.55282(5) 0.048 Uani 1 1 d . . . . .
C195 C 0.41596(11) 0.34931(10) 0.56886(7) 0.067 Uani 1 1 d . . . . .
H195 H 0.4340 0.3259 0.5665 0.080 Uiso 1 1 calc R U . . .
C196 C 0.38504(12) 0.34828(11) 0.58804(7) 0.070 Uani 1 1 d . . . . .
H196 H 0.3811 0.3239 0.5984 0.083 Uiso 1 1 calc R U . . .
C197 C 0.35959(11) 0.38280(13) 0.59232(7) 0.070 Uani 1 1 d . . . . .
H197 H 0.3385 0.3823 0.6058 0.084 Uiso 1 1 calc R U . . .
C198 C 0.36477(9) 0.41766(10) 0.57715(6) 0.054 Uani 1 1 d . . . . .
H198 H 0.3476 0.4414 0.5804 0.065 Uiso 1 1 calc R U . . .
C199 C 0.39513(9) 0.41891(9) 0.55679(6) 0.048 Uani 1 1 d . . . . .
C200 C 0.37051(9) 0.48275(9) 0.53469(6) 0.050 Uani 1 1 d . . . . .
C201 C 0.36233(10) 0.54958(10) 0.51012(7) 0.063 Uani 1 1 d . . . . .
C202 C 0.32161(13) 0.56019(15) 0.51931(10) 0.103 Uani 1 1 d . . . . .
H202 H 0.3077 0.5434 0.5322 0.123 Uiso 1 1 calc R U . . .
C203 C 0.30201(17) 0.59552(17) 0.50936(12) 0.134 Uani 1 1 d . . . . .
H203 H 0.2732 0.6009 0.5139 0.161 Uiso 1 1 calc R U . . .
C204 C 0.32360(18) 0.6240(2) 0.49250(13) 0.147 Uani 1 1 d . . . . .
C205 C 0.36247(15) 0.61119(16) 0.48351(10) 0.105 Uani 1 1 d . . . . .
H205 H 0.3767 0.6276 0.4706 0.126 Uiso 1 1 calc R U . . .
C206 C 0.38175(12) 0.57565(12) 0.49245(8) 0.072 Uani 1 1 d . . . . .
H206 H 0.4094 0.5689 0.4862 0.086 Uiso 1 1 calc R U . . .
C207 C 0.3044(2) 0.6628(2) 0.48266(17) 0.182 Uani 1 1 d . . . . .
H20A H 0.3239 0.6762 0.4701 0.274 Uiso 1 1 calc R U . . .
H20B H 0.2991 0.6816 0.4976 0.274 Uiso 1 1 calc R U . . .
H20C H 0.2774 0.6565 0.4738 0.274 Uiso 1 1 calc R U . . .
C208 C 0.51885(8) 0.12327(9) 0.35280(5) 0.046 Uani 1 1 d . . . . .
H208 H 0.5400 0.1093 0.3629 0.055 Uiso 1 1 calc R U . . .
C209 C 0.47630(9) 0.11466(9) 0.35796(5) 0.050 Uani 1 1 d . . . . .
C210 C 0.44513(9) 0.13471(9) 0.34289(5) 0.050 Uani 1 1 d . . . . .
H210 H 0.4159 0.1285 0.3458 0.060 Uiso 1 1 calc R U . . .
C211 C 0.45670(9) 0.16383(9) 0.32365(5) 0.047 Uani 1 1 d . . . . .
C212 C 0.50042(9) 0.17165(8) 0.31927(5) 0.045 Uani 1 1 d . . . . .
H212 H 0.5086 0.1913 0.3062 0.054 Uiso 1 1 calc R U . . .
C213 C 0.53156(9) 0.15127(9) 0.33363(5) 0.046 Uani 1 1 d . . . . .
C214 C 0.57768(8) 0.15937(8) 0.32762(5) 0.044 Uani 1 1 d . . . . .
C215 C 0.60843(9) 0.12847(8) 0.33069(5) 0.047 Uani 1 1 d . . . . .
H215 H 0.6001 0.1020 0.3373 0.056 Uiso 1 1 calc R U . . .
C216 C 0.65078(9) 0.13526(8) 0.32445(5) 0.045 Uani 1 1 d . . . . .
H216 H 0.6711 0.1137 0.3267 0.054 Uiso 1 1 calc R U . . .
C217 C 0.66339(8) 0.17406(8) 0.31482(5) 0.041 Uani 1 1 d . . . . .
C218 C 0.63261(9) 0.20495(8) 0.31159(5) 0.044 Uani 1 1 d . . . . .
H218 H 0.6408 0.2313 0.3047 0.053 Uiso 1 1 calc R U . . .
C219 C 0.59091(8) 0.19816(8) 0.31805(5) 0.042 Uani 1 1 d . . . . .
H219 H 0.5707 0.2200 0.3160 0.051 Uiso 1 1 calc R U . . .
C220 C 0.74127(9) 0.16869(8) 0.31951(5) 0.044 Uani 1 1 d . . . . .
C221 C 0.81939(9) 0.17951(10) 0.31756(6) 0.054 Uani 1 1 d . . . . .
C222 C 0.83148(11) 0.14868(12) 0.33519(7) 0.065 Uani 1 1 d . . . . .
H222 H 0.8104 0.1309 0.3425 0.078 Uiso 1 1 calc R U . . .
C223 C 0.87404(12) 0.14311(13) 0.34251(8) 0.073 Uani 1 1 d . . . . .
H223 H 0.8815 0.1208 0.3540 0.088 Uiso 1 1 calc R U . . .
C224 C 0.90397(12) 0.16852(13) 0.33363(9) 0.079 Uani 1 1 d . . . . .
H224 H 0.9327 0.1651 0.3390 0.094 Uiso 1 1 calc R U . . .
C225 C 0.89246(11) 0.20098(12) 0.31590(10) 0.082 Uani 1 1 d . . . . .
H225 H 0.9139 0.2187 0.3089 0.099 Uiso 1 1 calc R U . . .
C226 C 0.85070(10) 0.20700(9) 0.30876(7) 0.061 Uani 1 1 d . . . . .
C227 C 0.85757(14) 0.27690(13) 0.29146(12) 0.105 Uani 1 1 d . . . . .
C228 C 0.85737(13) 0.34229(13) 0.26608(15) 0.117 Uani 1 1 d . . . . .
C229 C 0.8971(2) 0.3563(2) 0.2740(2) 0.167 Uani 1 1 d . . . . .
H229 H 0.9148 0.3392 0.2847 0.201 Uiso 1 1 calc R U . . .
C230 C 0.9108(3) 0.3950(2) 0.2664(3) 0.208 Uani 1 1 d . . . . .
H230 H 0.9399 0.4020 0.2691 0.250 Uiso 1 1 calc R U . . .
C231 C 0.8848(2) 0.42390(17) 0.25520(18) 0.127 Uani 1 1 d . . . . .
C232 C 0.84593(16) 0.40880(16) 0.24647(18) 0.126 Uani 1 1 d . . . . .
H232 H 0.8282 0.4258 0.2357 0.151 Uiso 1 1 calc R U . . .
C233 C 0.83312(15) 0.36984(14) 0.25324(15) 0.112 Uani 1 1 d . . . . .
H233 H 0.8051 0.3616 0.2485 0.135 Uiso 1 1 calc R U . . .
C234 C 0.9028(3) 0.4650(2) 0.2464(3) 0.190 Uani 1 1 d . . . . .
H23B H 0.8992 0.4680 0.2273 0.286 Uiso 1 1 calc R U . . .
H23C H 0.9332 0.4662 0.2509 0.286 Uiso 1 1 calc R U . . .
H23D H 0.8878 0.4876 0.2555 0.286 Uiso 1 1 calc R U . . .
C235 C 0.42506(9) 0.18636(9) 0.30762(5) 0.047 Uani 1 1 d . . . . .
C236 C 0.43040(9) 0.22786(9) 0.30167(6) 0.048 Uani 1 1 d . . . . .
H236 H 0.4536 0.2425 0.3094 0.058 Uiso 1 1 calc R U . . .
C237 C 0.40313(9) 0.24914(8) 0.28476(5) 0.047 Uani 1 1 d . . . . .
H237 H 0.4084 0.2775 0.2807 0.057 Uiso 1 1 calc R U . . .
C238 C 0.36827(8) 0.22922(8) 0.27374(5) 0.041 Uani 1 1 d . . . . .
C239 C 0.36156(8) 0.18685(8) 0.27980(5) 0.043 Uani 1 1 d . . . . .
H239 H 0.3380 0.1725 0.2723 0.051 Uiso 1 1 calc R U . . .
C240 C 0.38937(8) 0.16592(8) 0.29677(5) 0.046 Uani 1 1 d . . . . .
H240 H 0.3842 0.1376 0.3011 0.055 Uiso 1 1 calc R U . . .
C241 C 0.35061(8) 0.27832(7) 0.23868(5) 0.040 Uani 1 1 d . . . . .
C242 C 0.31942(8) 0.33014(7) 0.20823(5) 0.038 Uani 1 1 d . . . . .
C243 C 0.35482(8) 0.33440(8) 0.19172(5) 0.044 Uani 1 1 d . . . . .
H243 H 0.3780 0.3156 0.1933 0.053 Uiso 1 1 calc R U . . .
C244 C 0.35631(10) 0.36601(9) 0.17290(6) 0.052 Uani 1 1 d . . . . .
H244 H 0.3809 0.3695 0.1622 0.062 Uiso 1 1 calc R U . . .
C245 C 0.32205(10) 0.39204(9) 0.16993(5) 0.050 Uani 1 1 d . . . . .
H245 H 0.3228 0.4130 0.1567 0.060 Uiso 1 1 calc R U . . .
C246 C 0.28629(9) 0.38831(8) 0.18584(5) 0.047 Uani 1 1 d . . . . .
H246 H 0.2628 0.4066 0.1834 0.057 Uiso 1 1 calc R U . . .
C247 C 0.28478(8) 0.35738(8) 0.20565(5) 0.041 Uani 1 1 d . . . . .
C248 C 0.22184(9) 0.38430(9) 0.22907(5) 0.048 Uani 1 1 d . . . . .
C249 C 0.15257(10) 0.39456(11) 0.25190(8) 0.064 Uani 1 1 d . . . . .
C250 C 0.14211(14) 0.43328(13) 0.24221(11) 0.103 Uani 1 1 d . . . . .
H250 H 0.1606 0.4463 0.2299 0.123 Uiso 1 1 calc R U . . .
C251 C 0.10592(17) 0.45339(15) 0.24985(15) 0.125 Uani 1 1 d . . . . .
H251 H 0.0993 0.4794 0.2419 0.150 Uiso 1 1 calc R U . . .
C252 C 0.07808(14) 0.43709(15) 0.26896(12) 0.108 Uani 1 1 d . . . . .
C253 C 0.08991(13) 0.39860(14) 0.27884(11) 0.086 Uani 1 1 d . . . . .
H253 H 0.0726 0.3861 0.2921 0.103 Uiso 1 1 calc R U . . .
C254 C 0.12462(10) 0.37824(11) 0.27057(8) 0.064 Uani 1 1 d . . . . .
H254 H 0.1304 0.3515 0.2778 0.077 Uiso 1 1 calc R U . . .
C255 C 0.04046(18) 0.4601(2) 0.27815(16) 0.140 Uani 1 1 d . . . . .
H25B H 0.0214 0.4412 0.2876 0.211 Uiso 1 1 calc R U . . .
H25C H 0.0255 0.4720 0.2629 0.211 Uiso 1 1 calc R U . . .
H25D H 0.0494 0.4826 0.2901 0.211 Uiso 1 1 calc R U . . .
C256 C 0.46417(9) 0.08355(9) 0.37907(5) 0.049 Uani 1 1 d . . . . .
C257 C 0.42203(8) 0.07442(8) 0.38503(5) 0.043 Uani 1 1 d . . . . .
H257 H 0.4001 0.0873 0.3750 0.052 Uiso 1 1 calc R U . . .
C258 C 0.41089(9) 0.04739(8) 0.40496(5) 0.046 Uani 1 1 d . . . . .
H258 H 0.3817 0.0419 0.4084 0.055 Uiso 1 1 calc R U . . .
C259 C 0.44197(8) 0.02809(8) 0.42003(5) 0.041 Uani 1 1 d . . . . .
C260 C 0.48390(11) 0.03569(13) 0.41384(7) 0.075 Uani 1 1 d . . . . .
H260 H 0.5059 0.0221 0.4235 0.091 Uiso 1 1 calc R U . . .
C261 C 0.49425(11) 0.06296(14) 0.39371(7) 0.080 Uani 1 1 d . . . . .
H261 H 0.5235 0.0676 0.3898 0.096 Uiso 1 1 calc R U . . .
C262 C 0.39613(8) -0.00699(7) 0.45286(5) 0.042 Uani 1 1 d . . . . .
C263 C 0.36554(8) -0.03979(8) 0.49354(5) 0.042 Uani 1 1 d . . . . .
C264 C 0.32291(9) -0.03736(9) 0.48617(6) 0.050 Uani 1 1 d . . . . .
H264 H 0.3156 -0.0238 0.4701 0.060 Uiso 1 1 calc R U . . .
C265 C 0.29074(10) -0.05424(10) 0.50175(7) 0.060 Uani 1 1 d . . . . .
H265 H 0.2618 -0.0519 0.4965 0.072 Uiso 1 1 calc R U . . .
C266 C 0.30136(9) -0.07429(11) 0.52486(7) 0.059 Uani 1 1 d . . . . .
H266 H 0.2797 -0.0858 0.5357 0.070 Uiso 1 1 calc R U . . .
C267 C 0.34324(9) -0.07772(10) 0.53226(6) 0.052 Uani 1 1 d . . . . .
H267 H 0.3500 -0.0927 0.5479 0.063 Uiso 1 1 calc R U . . .
C268 C 0.37606(8) -0.06003(8) 0.51771(5) 0.042 Uani 1 1 d . . . . .
C269 C 0.43172(10) -0.06220(12) 0.55162(6) 0.062 Uani 1 1 d . . . . .
C270 C 0.49858(9) -0.06910(10) 0.57825(5) 0.091 Uani 1 1 d G . . . .
C271 C 0.47946(11) -0.07984(14) 0.60212(6) 0.117 Uani 1 1 d G . . . .
H271 H 0.4494 -0.0824 0.6032 0.141 Uiso 1 1 calc R U . . .
C272 C 0.50434(16) -0.08687(19) 0.62445(6) 0.161 Uani 1 1 d G . . . .
H272 H 0.4913 -0.0942 0.6408 0.194 Uiso 1 1 calc R U . . .
C273 C 0.54836(16) -0.0832(2) 0.62290(8) 0.152 Uani 1 1 d G . . . .
C274 C 0.56748(11) -0.0724(2) 0.59903(9) 0.274 Uani 1 1 d G . . . .
H274 H 0.5976 -0.0699 0.5980 0.328 Uiso 1 1 calc R U . . .
C275 C 0.54260(9) -0.06539(15) 0.57670(7) 0.291 Uani 1 1 d G . . . .
H275 H 0.5557 -0.0580 0.5604 0.349 Uiso 1 1 calc R U . . .
C276 C 0.5788(4) -0.0905(3) 0.64730(15) 0.186 Uani 1 1 d . . . . .
H27D H 0.6074 -0.0803 0.6430 0.280 Uiso 1 1 calc R U . . .
H27E H 0.5802 -0.1203 0.6513 0.280 Uiso 1 1 calc R U . . .
H27F H 0.5679 -0.0755 0.6627 0.280 Uiso 1 1 calc R U . . .
C277 C 0.22294(13) 0.08718(14) 0.10781(8) 0.076 Uani 1 1 d . . . . .
H27G H 0.2375 0.0626 0.1001 0.091 Uiso 1 1 calc R U . . .
H27H H 0.2080 0.1014 0.0931 0.091 Uiso 1 1 calc R U . . .
C278 C 0.25663(17) 0.11612(17) 0.11796(9) 0.092 Uani 1 1 d . . . . .
H27I H 0.2760 0.1007 0.1300 0.110 Uiso 1 1 calc R U . . .
H27J H 0.2431 0.1388 0.1282 0.110 Uiso 1 1 calc R U . . .
C279 C 0.28224(19) 0.1347(2) 0.09529(12) 0.107 Uani 1 1 d . . . . .
H27K H 0.2637 0.1535 0.0849 0.128 Uiso 1 1 calc R U . . .
H27L H 0.2918 0.1121 0.0834 0.128 Uiso 1 1 calc R U . . .
C280 C 0.3211(2) 0.1590(3) 0.10503(15) 0.129 Uani 1 1 d . . . . .
H28A H 0.3387 0.1670 0.0898 0.193 Uiso 1 1 calc R U . . .
H28B H 0.3377 0.1416 0.1171 0.193 Uiso 1 1 calc R U . . .
H28C H 0.3116 0.1841 0.1144 0.193 Uiso 1 1 calc R U . . .
C281 C 0.16094(14) 0.10526(15) 0.13630(9) 0.080 Uani 1 1 d . . . . .
H28D H 0.1782 0.1243 0.1474 0.096 Uiso 1 1 calc R U . . .
H28E H 0.1392 0.0926 0.1480 0.096 Uiso 1 1 calc R U . . .
C282 C 0.13841(16) 0.13081(16) 0.11612(9) 0.088 Uani 1 1 d . . . . .
H28F H 0.1593 0.1491 0.1072 0.105 Uiso 1 1 calc R U . . .
H28G H 0.1261 0.1121 0.1026 0.105 Uiso 1 1 calc R U . . .
C283 C 0.10415(18) 0.1567(2) 0.12750(11) 0.100 Uani 1 1 d . . . . .
H28H H 0.0825 0.1379 0.1353 0.120 Uiso 1 1 calc R U . . .
H28I H 0.1164 0.1735 0.1421 0.120 Uiso 1 1 calc R U . . .
C284 C 0.0828(3) 0.1847(3) 0.1091(2) 0.159 Uani 1 1 d . . . . .
H28J H 0.0830 0.1726 0.0913 0.239 Uiso 1 1 calc R U . . .
H28K H 0.0977 0.2115 0.1089 0.239 Uiso 1 1 calc R U . . .
H28L H 0.0533 0.1889 0.1149 0.239 Uiso 1 1 calc R U . . .
C285 C 0.16493(17) 0.03720(18) 0.11293(10) 0.096 Uani 1 1 d . . . . .
H28M H 0.1547 0.0481 0.0957 0.116 Uiso 1 1 calc R U . . .
H28N H 0.1848 0.0141 0.1091 0.116 Uiso 1 1 calc R U . . .
C286 C 0.12769(19) 0.0201(2) 0.12768(13) 0.110 Uani 1 1 d . . . . .
H28O H 0.1051 0.0415 0.1288 0.133 Uiso 1 1 calc R U . . .
H28P H 0.1364 0.0128 0.1459 0.133 Uiso 1 1 calc R U . . .
C287 C 0.1101(3) -0.0190(2) 0.11369(14) 0.138 Uani 1 1 d . . . . .
H28Q H 0.0824 -0.0263 0.1218 0.166 Uiso 1 1 calc R U . . .
H28R H 0.1047 -0.0120 0.0949 0.166 Uiso 1 1 calc R U . . .
C288 C 0.1390(5) -0.0572(4) 0.1147(2) 0.203 Uani 1 1 d . . . . .
H28S H 0.1629 -0.0534 0.1025 0.304 Uiso 1 1 calc R U . . .
H28T H 0.1227 -0.0819 0.1096 0.304 Uiso 1 1 calc R U . . .
H28U H 0.1498 -0.0607 0.1328 0.304 Uiso 1 1 calc R U . . .
C289 C 0.21052(14) 0.05370(13) 0.15215(8) 0.076 Uani 1 1 d . . . . .
H28V H 0.2251 0.0768 0.1614 0.091 Uiso 1 1 calc R U . . .
H28W H 0.1878 0.0433 0.1640 0.091 Uiso 1 1 calc R U . . .
C290 C 0.24206(17) 0.01940(17) 0.14801(10) 0.092 Uani 1 1 d . . . . .
H29B H 0.2644 0.0286 0.1355 0.111 Uiso 1 1 calc R U . . .
H29C H 0.2276 -0.0052 0.1404 0.111 Uiso 1 1 calc R U . . .
C291 C 0.26295(17) 0.00747(19) 0.17538(12) 0.102 Uani 1 1 d . . . . .
H29D H 0.2401 0.0007 0.1882 0.123 Uiso 1 1 calc R U . . .
H29E H 0.2805 -0.0178 0.1729 0.123 Uiso 1 1 calc R U . . .
C292 C 0.28990(18) 0.0406(2) 0.18673(12) 0.110 Uani 1 1 d . . . . .
H29F H 0.3115 0.0489 0.1737 0.165 Uiso 1 1 calc R U . . .
H29G H 0.3040 0.0302 0.2028 0.165 Uiso 1 1 calc R U . . .
H29H H 0.2722 0.0647 0.1912 0.165 Uiso 1 1 calc R U . . .
C293 C 0.77733(11) 0.03905(11) 0.35932(7) 0.064 Uani 1 1 d . . . . .
H29I H 0.8000 0.0470 0.3720 0.077 Uiso 1 1 calc R U . . .
H29J H 0.7644 0.0651 0.3526 0.077 Uiso 1 1 calc R U . . .
C294 C 0.79810(11) 0.01690(12) 0.33612(8) 0.068 Uani 1 1 d . . . . .
H29K H 0.8101 -0.0099 0.3423 0.082 Uiso 1 1 calc R U . . .
H29L H 0.7763 0.0108 0.3225 0.082 Uiso 1 1 calc R U . . .
C295 C 0.83302(13) 0.04278(15) 0.32396(9) 0.078 Uani 1 1 d . . . . .
H29M H 0.8205 0.0689 0.3171 0.094 Uiso 1 1 calc R U . . .
H29N H 0.8537 0.0503 0.3380 0.094 Uiso 1 1 calc R U . . .
C296 C 0.85619(14) 0.02146(16) 0.30197(10) 0.089 Uani 1 1 d . . . . .
H29O H 0.8372 0.0184 0.2867 0.133 Uiso 1 1 calc R U . . .
H29P H 0.8656 -0.0061 0.3079 0.133 Uiso 1 1 calc R U . . .
H29Q H 0.8810 0.0381 0.2969 0.133 Uiso 1 1 calc R U . . .
C297 C 0.71079(12) -0.00307(11) 0.35604(8) 0.069 Uani 1 1 d . . . . .
H29R H 0.6882 -0.0159 0.3670 0.082 Uiso 1 1 calc R U . . .
H29S H 0.7244 -0.0256 0.3457 0.082 Uiso 1 1 calc R U . . .
C298 C 0.69002(12) 0.02712(13) 0.33675(9) 0.077 Uani 1 1 d . . . . .
H29T H 0.6767 0.0499 0.3470 0.092 Uiso 1 1 calc R U . . .
H29U H 0.7126 0.0396 0.3256 0.092 Uiso 1 1 calc R U . . .
C299 C 0.65782(13) 0.00901(13) 0.31940(7) 0.073 Uani 1 1 d . . . . .
H29V H 0.6709 -0.0146 0.3098 0.088 Uiso 1 1 calc R U . . .
H29W H 0.6499 0.0301 0.3060 0.088 Uiso 1 1 calc R U . . .
C300 C 0.61762(11) -0.00635(12) 0.33245(7) 0.065 Uani 1 1 d . . . . .
H30B H 0.6019 -0.0240 0.3200 0.097 Uiso 1 1 calc R U . . .
H30C H 0.5999 0.0175 0.3375 0.097 Uiso 1 1 calc R U . . .
H30D H 0.6249 -0.0225 0.3483 0.097 Uiso 1 1 calc R U . . .
C301 C 0.76642(14) -0.01973(14) 0.38825(10) 0.084 Uani 1 1 d . . . . .
H30E H 0.7845 -0.0076 0.4023 0.100 Uiso 1 1 calc R U . . .
H30F H 0.7856 -0.0332 0.3753 0.100 Uiso 1 1 calc R U . . .
C302 C 0.73896(15) -0.05312(15) 0.40061(11) 0.089 Uani 1 1 d . . . . .
H30G H 0.7157 -0.0400 0.4109 0.107 Uiso 1 1 calc R U . . .
H30H H 0.7259 -0.0702 0.3865 0.107 Uiso 1 1 calc R U . . .
C303 C 0.76498(18) -0.08059(19) 0.41864(12) 0.103 Uani 1 1 d . . . . .
H30I H 0.7895 -0.0916 0.4086 0.123 Uiso 1 1 calc R U . . .
H30J H 0.7764 -0.0635 0.4333 0.123 Uiso 1 1 calc R U . . .
C304 C 0.7405(3) -0.1165(2) 0.43018(19) 0.210 Uani 1 1 d . . . . .
H30K H 0.7124 -0.1181 0.4218 0.315 Uiso 1 1 calc R U . . .
H30L H 0.7371 -0.1124 0.4493 0.315 Uiso 1 1 calc R U . . .
H30M H 0.7560 -0.1425 0.4269 0.315 Uiso 1 1 calc R U . . .
C305 C 0.72285(11) 0.04365(11) 0.39463(8) 0.066 Uani 1 1 d . . . . .
H30N H 0.7123 0.0685 0.3851 0.079 Uiso 1 1 calc R U . . .
H30O H 0.6976 0.0288 0.4015 0.079 Uiso 1 1 calc R U . . .
C306 C 0.74705(13) 0.05842(14) 0.41744(10) 0.082 Uani 1 1 d . . . . .
H30P H 0.7760 0.0665 0.4116 0.098 Uiso 1 1 calc R U . . .
H30Q H 0.7500 0.0355 0.4304 0.098 Uiso 1 1 calc R U . . .
C307 C 0.72552(12) 0.09587(13) 0.43098(8) 0.072 Uani 1 1 d . . . . .
H30R H 0.6946 0.0902 0.4324 0.086 Uiso 1 1 calc R U . . .
H30S H 0.7369 0.0985 0.4492 0.086 Uiso 1 1 calc R U . . .
C308 C 0.73142(16) 0.13658(17) 0.41703(13) 0.098 Uani 1 1 d . . . . .
H30T H 0.7146 0.1367 0.4007 0.147 Uiso 1 1 calc R U . . .
H30U H 0.7616 0.1404 0.4127 0.147 Uiso 1 1 calc R U . . .
H30V H 0.7219 0.1593 0.4286 0.147 Uiso 1 1 calc R U . . .
C309 C 0.69352(12) 0.32521(12) 0.43310(8) 0.070 Uani 1 1 d . . . . .
H30W H 0.6892 0.3067 0.4177 0.083 Uiso 1 1 calc R U . . .
H30X H 0.6650 0.3344 0.4391 0.083 Uiso 1 1 calc R U . . .
C310 C 0.71768(11) 0.36272(12) 0.42397(7) 0.065 Uani 1 1 d . . . . .
H31A H 0.7484 0.3560 0.4229 0.078 Uiso 1 1 calc R U . . .
H31B H 0.7141 0.3856 0.4369 0.078 Uiso 1 1 calc R U . . .
C311 C 0.70181(13) 0.37667(13) 0.39714(9) 0.075 Uani 1 1 d . . . . .
H31C H 0.6719 0.3859 0.3988 0.089 Uiso 1 1 calc R U . . .
H31D H 0.7024 0.3527 0.3848 0.089 Uiso 1 1 calc R U . . .
C312 C 0.72803(19) 0.41196(17) 0.38531(11) 0.100 Uani 1 1 d . . . . .
H31E H 0.7137 0.4227 0.3695 0.149 Uiso 1 1 calc R U . . .
H31F H 0.7563 0.4016 0.3805 0.149 Uiso 1 1 calc R U . . .
H31G H 0.7309 0.4344 0.3984 0.149 Uiso 1 1 calc R U . . .
C313 C 0.71470(14) 0.32743(13) 0.48044(8) 0.078 Uani 1 1 d . . . . .
H31H H 0.7328 0.3131 0.4937 0.094 Uiso 1 1 calc R U . . .
H31I H 0.7295 0.3536 0.4757 0.094 Uiso 1 1 calc R U . . .
C314 C 0.67469(18) 0.33917(17) 0.49394(9) 0.095 Uani 1 1 d . . . . .
H31J H 0.6589 0.3585 0.4823 0.114 Uiso 1 1 calc R U . . .
H31K H 0.6571 0.3138 0.4960 0.114 Uiso 1 1 calc R U . . .
C315 C 0.6790(2) 0.35826(14) 0.51934(11) 0.102 Uani 1 1 d . . . . .
H31L H 0.6938 0.3852 0.5172 0.122 Uiso 1 1 calc R U . . .
H31M H 0.6968 0.3403 0.5307 0.122 Uiso 1 1 calc R U . . .
C316 C 0.63546(18) 0.36588(13) 0.53334(10) 0.089 Uani 1 1 d . . . . .
H31N H 0.6134 0.3709 0.5200 0.134 Uiso 1 1 calc R U . . .
H31O H 0.6377 0.3902 0.5450 0.134 Uiso 1 1 calc R U . . .
H31P H 0.6279 0.3414 0.5439 0.134 Uiso 1 1 calc R U . . .
C317 C 0.68641(13) 0.26241(14) 0.45966(9) 0.077 Uani 1 1 d . . . . .
H31Q H 0.6855 0.2463 0.4429 0.092 Uiso 1 1 calc R U . . .
H31R H 0.6571 0.2721 0.4633 0.092 Uiso 1 1 calc R U . . .
C318 C 0.69966(17) 0.2329(2) 0.48201(12) 0.110 Uani 1 1 d . . . . .
H31S H 0.7279 0.2209 0.4778 0.133 Uiso 1 1 calc R U . . .
H31T H 0.7024 0.2489 0.4987 0.133 Uiso 1 1 calc R U . . .
C319 C 0.66842(15) 0.19859(15) 0.48589(10) 0.087 Uani 1 1 d . . . . .
H31U H 0.6648 0.1835 0.4689 0.104 Uiso 1 1 calc R U . . .
H31V H 0.6405 0.2107 0.4908 0.104 Uiso 1 1 calc R U . . .
C320 C 0.68175(19) 0.1685(2) 0.50677(14) 0.122 Uani 1 1 d . . . . .
H32M H 0.7082 0.1548 0.5014 0.183 Uiso 1 1 calc R U . . .
H32N H 0.6594 0.1476 0.5092 0.183 Uiso 1 1 calc R U . . .
H32O H 0.6863 0.1834 0.5235 0.183 Uiso 1 1 calc R U . . .
C321 C 0.75845(14) 0.28711(16) 0.44766(9) 0.085 Uani 1 1 d . . . . .
H32P H 0.7697 0.2681 0.4614 0.101 Uiso 1 1 calc R U . . .
H32Q H 0.7767 0.3122 0.4476 0.101 Uiso 1 1 calc R U . . .
C322 C 0.76228(15) 0.26588(18) 0.42094(11) 0.093 Uani 1 1 d . . . . .
H32R H 0.7543 0.2855 0.4069 0.140 Uiso 1 1 calc R U . . .
H32S H 0.7432 0.2417 0.4204 0.140 Uiso 1 1 calc R U . . .
H32T H 0.7917 0.2567 0.4183 0.140 Uiso 1 1 calc R U . . .
C325 C 0.45700(17) 0.20872(12) 0.53763(9) 0.086 Uani 1 1 d . . . . .
H32B H 0.4685 0.1910 0.5233 0.103 Uiso 1 1 calc R U . . .
H32C H 0.4691 0.2369 0.5354 0.103 Uiso 1 1 calc R U . . .
C326 C 0.40928(17) 0.21144(15) 0.53434(9) 0.089 Uani 1 1 d . . . . .
H32D H 0.3965 0.1835 0.5364 0.107 Uiso 1 1 calc R U . . .
H32E H 0.3972 0.2298 0.5482 0.107 Uiso 1 1 calc R U . . .
C327 C 0.3990(2) 0.22846(18) 0.50753(10) 0.102 Uani 1 1 d . . . . .
H32F H 0.4098 0.2574 0.5064 0.122 Uiso 1 1 calc R U . . .
H32G H 0.4141 0.2118 0.4940 0.122 Uiso 1 1 calc R U . . .
C328 C 0.3532(2) 0.2283(3) 0.50153(15) 0.129 Uani 1 1 d . . . . .
H32H H 0.3470 0.2500 0.4885 0.193 Uiso 1 1 calc R U . . .
H32I H 0.3371 0.2337 0.5178 0.193 Uiso 1 1 calc R U . . .
H32J H 0.3452 0.2011 0.4943 0.193 Uiso 1 1 calc R U . . .
C329 C 0.44967(15) 0.15006(12) 0.56937(9) 0.082 Uani 1 1 d . . . . .
H32K H 0.4603 0.1392 0.5865 0.099 Uiso 1 1 calc R U . . .
H32L H 0.4188 0.1555 0.5715 0.099 Uiso 1 1 calc R U . . .
C330 C 0.45531(16) 0.11706(11) 0.54889(9) 0.082 Uani 1 1 d . . . . .
H33B H 0.4857 0.1092 0.5479 0.099 Uiso 1 1 calc R U . . .
H33C H 0.4466 0.1281 0.5314 0.099 Uiso 1 1 calc R U . . .
C331 C 0.42916(13) 0.07914(12) 0.55533(9) 0.074 Uani 1 1 d . . . . .
H33D H 0.4386 0.0680 0.5727 0.089 Uiso 1 1 calc R U . . .
H33E H 0.3990 0.0876 0.5572 0.089 Uiso 1 1 calc R U . . .
C332 C 0.43177(19) 0.04498(14) 0.53516(12) 0.102 Uani 1 1 d . . . . .
H33F H 0.4287 0.0568 0.5174 0.153 Uiso 1 1 calc R U . . .
H33G H 0.4089 0.0248 0.5383 0.153 Uiso 1 1 calc R U . . .
H33H H 0.4594 0.0310 0.5366 0.153 Uiso 1 1 calc R U . . .
C333 C 0.51997(16) 0.18513(13) 0.56237(10) 0.087 Uani 1 1 d . . . . .
H33I H 0.5291 0.1714 0.5790 0.105 Uiso 1 1 calc R U . . .
H33J H 0.5261 0.1657 0.5476 0.105 Uiso 1 1 calc R U . . .
C334 C 0.54703(16) 0.22349(12) 0.55855(10) 0.084 Uani 1 1 d . . . . .
H33K H 0.5392 0.2372 0.5417 0.101 Uiso 1 1 calc R U . . .
H33L H 0.5416 0.2433 0.5732 0.101 Uiso 1 1 calc R U . . .
C335 C 0.59356(16) 0.21214(13) 0.55807(11) 0.090 Uani 1 1 d . . . . .
H33M H 0.5986 0.1917 0.5437 0.108 Uiso 1 1 calc R U . . .
H33N H 0.6012 0.1987 0.5751 0.108 Uiso 1 1 calc R U . . .
C336 C 0.6220(2) 0.24932(18) 0.55375(12) 0.104 Uani 1 1 d . . . . .
H33O H 0.6233 0.2558 0.5348 0.157 Uiso 1 1 calc R U . . .
H33P H 0.6506 0.2431 0.5603 0.157 Uiso 1 1 calc R U . . .
H33Q H 0.6105 0.2733 0.5634 0.157 Uiso 1 1 calc R U . . .
C337 C 0.46061(18) 0.22263(14) 0.58522(10) 0.097 Uani 1 1 d . . . . .
H33R H 0.4696 0.2506 0.5792 0.116 Uiso 1 1 calc R U . . .
H33S H 0.4292 0.2231 0.5869 0.116 Uiso 1 1 calc R U . . .
C338 C 0.47845(19) 0.21572(18) 0.61145(12) 0.110 Uani 1 1 d . . . . .
H33T H 0.5097 0.2191 0.6107 0.132 Uiso 1 1 calc R U . . .
H33U H 0.4722 0.1869 0.6172 0.132 Uiso 1 1 calc R U . . .
C339 C 0.4603(2) 0.2456(2) 0.63117(13) 0.147 Uani 1 1 d . . . . .
H33V H 0.4598 0.2736 0.6235 0.220 Uiso 1 1 calc R U . . .
H33W H 0.4780 0.2457 0.6472 0.220 Uiso 1 1 calc R U . . .
H33X H 0.4312 0.2372 0.6357 0.220 Uiso 1 1 calc R U . . .
C341 C 0.39817(11) 0.20328(11) 0.17974(8) 0.066 Uani 1 1 d . . . . .
H34A H 0.3887 0.2122 0.1976 0.079 Uiso 1 1 calc R U . . .
H34B H 0.3844 0.2220 0.1667 0.079 Uiso 1 1 calc R U . . .
C342 C 0.38154(13) 0.16049(14) 0.17511(10) 0.082 Uani 1 1 d . . . . .
H34C H 0.3865 0.1527 0.1564 0.098 Uiso 1 1 calc R U . . .
H34D H 0.3975 0.1407 0.1864 0.098 Uiso 1 1 calc R U . . .
C343 C 0.33556(13) 0.15673(14) 0.18100(9) 0.082 Uani 1 1 d . . . . .
H34E H 0.3199 0.1774 0.1702 0.098 Uiso 1 1 calc R U . . .
H34F H 0.3258 0.1287 0.1756 0.098 Uiso 1 1 calc R U . . .
C344 C 0.32487(17) 0.1630(2) 0.20876(11) 0.102 Uani 1 1 d . . . . .
H34G H 0.2946 0.1571 0.2115 0.152 Uiso 1 1 calc R U . . .
H34H H 0.3308 0.1919 0.2137 0.152 Uiso 1 1 calc R U . . .
H34I H 0.3420 0.1443 0.2198 0.152 Uiso 1 1 calc R U . . .
C345 C 0.46889(10) 0.18459(11) 0.19889(7) 0.058 Uani 1 1 d . . . . .
H34J H 0.4646 0.1548 0.1947 0.069 Uiso 1 1 calc R U . . .
H34K H 0.4997 0.1904 0.1975 0.069 Uiso 1 1 calc R U . . .
C346 C 0.45540(11) 0.19196(12) 0.22708(7) 0.065 Uani 1 1 d . . . . .
H34L H 0.4246 0.1862 0.2291 0.078 Uiso 1 1 calc R U . . .
H34M H 0.4606 0.2213 0.2320 0.078 Uiso 1 1 calc R U . . .
C347 C 0.48151(12) 0.16253(13) 0.24553(7) 0.069 Uani 1 1 d . . . . .
H34N H 0.5121 0.1653 0.2411 0.082 Uiso 1 1 calc R U . . .
H34O H 0.4778 0.1718 0.2641 0.082 Uiso 1 1 calc R U . . .
C348 C 0.46961(15) 0.11859(14) 0.24372(9) 0.083 Uani 1 1 d . . . . .
H34P H 0.4763 0.1081 0.2260 0.124 Uiso 1 1 calc R U . . .
H34Q H 0.4390 0.1156 0.2470 0.124 Uiso 1 1 calc R U . . .
H34R H 0.4855 0.1026 0.2570 0.124 Uiso 1 1 calc R U . . .
C349 C 0.45349(11) 0.25572(11) 0.18170(7) 0.062 Uani 1 1 d . . . . .
H34S H 0.4400 0.2643 0.1986 0.074 Uiso 1 1 calc R U . . .
H34T H 0.4386 0.2707 0.1672 0.074 Uiso 1 1 calc R U . . .
C350 C 0.49928(12) 0.27020(11) 0.18211(8) 0.068 Uani 1 1 d . . . . .
H35G H 0.5144 0.2593 0.1664 0.081 Uiso 1 1 calc R U . . .
H35H H 0.5137 0.2593 0.1981 0.081 Uiso 1 1 calc R U . . .
C351 C 0.50119(15) 0.31773(13) 0.18212(9) 0.081 Uani 1 1 d . . . . .
H35I H 0.5312 0.3266 0.1803 0.098 Uiso 1 1 calc R U . . .
H35J H 0.4853 0.3284 0.1666 0.098 Uiso 1 1 calc R U . . .
C352 C 0.48288(12) 0.33668(14) 0.20693(9) 0.079 Uani 1 1 d . . . . .
H35K H 0.4916 0.3659 0.2082 0.119 Uiso 1 1 calc R U . . .
H35L H 0.4934 0.3215 0.2224 0.119 Uiso 1 1 calc R U . . .
H35M H 0.4517 0.3350 0.2063 0.119 Uiso 1 1 calc R U . . .
C353 C 0.46321(11) 0.19616(11) 0.15133(7) 0.061 Uani 1 1 d . . . . .
H35N H 0.4946 0.1988 0.1519 0.074 Uiso 1 1 calc R U . . .
H35O H 0.4567 0.1662 0.1494 0.074 Uiso 1 1 calc R U . . .
C354 C 0.44807(14) 0.21775(12) 0.12693(8) 0.072 Uani 1 1 d . . . . .
H35P H 0.4601 0.2462 0.1263 0.087 Uiso 1 1 calc R U . . .
H35Q H 0.4167 0.2201 0.1274 0.087 Uiso 1 1 calc R U . . .
C355 C 0.46166(14) 0.19347(11) 0.10205(8) 0.072 Uani 1 1 d . . . . .
H35R H 0.4558 0.2102 0.0862 0.109 Uiso 1 1 calc R U . . .
H35S H 0.4457 0.1673 0.1011 0.109 Uiso 1 1 calc R U . . .
H35T H 0.4922 0.1874 0.1030 0.109 Uiso 1 1 calc R U . . .
C357 C 0.59850(10) 0.44842(9) 0.29611(6) 0.050 Uani 1 1 d . . . . .
H35A H 0.5779 0.4268 0.3018 0.059 Uiso 1 1 calc R U . . .
H35B H 0.6251 0.4340 0.2911 0.059 Uiso 1 1 calc R U . . .
C358 C 0.60799(12) 0.47600(10) 0.31973(7) 0.064 Uani 1 1 d . . . . .
H35C H 0.6287 0.4977 0.3145 0.077 Uiso 1 1 calc R U . . .
H35D H 0.5815 0.4901 0.3254 0.077 Uiso 1 1 calc R U . . .
C359 C 0.62583(11) 0.45144(10) 0.34254(6) 0.056 Uani 1 1 d . . . . .
H35E H 0.6066 0.4278 0.3464 0.067 Uiso 1 1 calc R U . . .
H35F H 0.6538 0.4398 0.3374 0.067 Uiso 1 1 calc R U . . .
C360 C 0.63111(13) 0.47692(13) 0.36693(7) 0.068 Uani 1 1 d . . . . .
H36B H 0.6549 0.4963 0.3646 0.102 Uiso 1 1 calc R U . . .
H36C H 0.6369 0.4586 0.3820 0.102 Uiso 1 1 calc R U . . .
H36D H 0.6049 0.4927 0.3703 0.102 Uiso 1 1 calc R U . . .
C361 C 0.54179(11) 0.49564(10) 0.27799(7) 0.061 Uani 1 1 d . . . . .
H36E H 0.5511 0.5203 0.2883 0.073 Uiso 1 1 calc R U . . .
H36F H 0.5296 0.5059 0.2611 0.073 Uiso 1 1 calc R U . . .
C362 C 0.50687(12) 0.47392(12) 0.29334(7) 0.069 Uani 1 1 d . . . . .
H36G H 0.5170 0.4662 0.3113 0.083 Uiso 1 1 calc R U . . .
H36H H 0.4977 0.4483 0.2840 0.083 Uiso 1 1 calc R U . . .
C363 C 0.46939(15) 0.50534(16) 0.29521(10) 0.088 Uani 1 1 d . . . . .
H36I H 0.4807 0.5330 0.3002 0.106 Uiso 1 1 calc R U . . .
H36J H 0.4557 0.5079 0.2776 0.106 Uiso 1 1 calc R U . . .
C364 C 0.43770(16) 0.49249(16) 0.31463(10) 0.088 Uani 1 1 d . . . . .
H36K H 0.4131 0.5112 0.3137 0.132 Uiso 1 1 calc R U . . .
H36L H 0.4501 0.4937 0.3324 0.132 Uiso 1 1 calc R U . . .
H36M H 0.4286 0.4639 0.3108 0.132 Uiso 1 1 calc R U . . .
C365 C 0.61521(11) 0.49824(10) 0.26029(7) 0.059 Uani 1 1 d . . . . .
H36N H 0.6225 0.5193 0.2738 0.071 Uiso 1 1 calc R U . . .
H36O H 0.6411 0.4814 0.2570 0.071 Uiso 1 1 calc R U . . .
C366 C 0.60349(13) 0.52063(12) 0.23487(7) 0.069 Uani 1 1 d . . . . .
H36P H 0.5942 0.5000 0.2215 0.083 Uiso 1 1 calc R U . . .
H36Q H 0.5794 0.5398 0.2383 0.083 Uiso 1 1 calc R U . . .
C367 C 0.64055(14) 0.54497(11) 0.22416(7) 0.071 Uani 1 1 d . . . . .
H36R H 0.6634 0.5251 0.2194 0.085 Uiso 1 1 calc R U . . .
H36S H 0.6314 0.5589 0.2076 0.085 Uiso 1 1 calc R U . . .
C368 C 0.65857(13) 0.57629(13) 0.24170(10) 0.079 Uani 1 1 d . . . . .
H36T H 0.6797 0.5927 0.2320 0.118 Uiso 1 1 calc R U . . .
H36U H 0.6723 0.5626 0.2568 0.118 Uiso 1 1 calc R U . . .
H36V H 0.6359 0.5946 0.2481 0.118 Uiso 1 1 calc R U . . .
C369 C 0.56822(10) 0.43621(9) 0.25171(6) 0.054 Uani 1 1 d . . . . .
H36W H 0.5514 0.4496 0.2375 0.065 Uiso 1 1 calc R U . . .
H36X H 0.5493 0.4160 0.2607 0.065 Uiso 1 1 calc R U . . .
C370 C 0.60505(10) 0.41191(10) 0.23878(6) 0.055 Uani 1 1 d . . . . .
H37B H 0.6227 0.4310 0.2280 0.066 Uiso 1 1 calc R U . . .
H37C H 0.6233 0.3994 0.2526 0.066 Uiso 1 1 calc R U . . .
C371 C 0.58639(10) 0.37793(9) 0.22131(6) 0.053 Uani 1 1 d . . . . .
H37D H 0.5686 0.3592 0.2322 0.064 Uiso 1 1 calc R U . . .
H37E H 0.5680 0.3907 0.2076 0.064 Uiso 1 1 calc R U . . .
C372 C 0.62091(12) 0.35314(11) 0.20810(6) 0.062 Uani 1 1 d . . . . .
H37F H 0.6372 0.3713 0.1962 0.093 Uiso 1 1 calc R U . . .
H37G H 0.6081 0.3304 0.1979 0.093 Uiso 1 1 calc R U . . .
H37H H 0.6399 0.3416 0.2216 0.093 Uiso 1 1 calc R U . . .
C373 C 0.4524(2) 0.5683(2) 0.56354(14) 0.116 Uani 1 1 d . . . . .
H37I H 0.4271 0.5688 0.5519 0.139 Uiso 1 1 calc R U . . .
H37J H 0.4710 0.5455 0.5572 0.139 Uiso 1 1 calc R U . . .
C374 C 0.4377(3) 0.5570(2) 0.59060(14) 0.136 Uani 1 1 d . . . . .
H37K H 0.4622 0.5454 0.6004 0.164 Uiso 1 1 calc R U . . .
H37L H 0.4290 0.5829 0.5998 0.164 Uiso 1 1 calc R U . . .
C375 C 0.4038(2) 0.5285(2) 0.59238(13) 0.118 Uani 1 1 d . . . . .
H37M H 0.4117 0.5024 0.5833 0.141 Uiso 1 1 calc R U . . .
H37N H 0.3784 0.5402 0.5835 0.141 Uiso 1 1 calc R U . . .
C376 C 0.3934(3) 0.5194(3) 0.62089(18) 0.150 Uani 1 1 d . . . . .
H37O H 0.3777 0.4932 0.6220 0.224 Uiso 1 1 calc R U . . .
H37P H 0.3760 0.5420 0.6281 0.224 Uiso 1 1 calc R U . . .
H37Q H 0.4199 0.5172 0.6311 0.224 Uiso 1 1 calc R U . . .
C377 C 0.4847(2) 0.6146(2) 0.52678(12) 0.114 Uani 1 1 d . . . . .
H37R H 0.4979 0.5887 0.5201 0.137 Uiso 1 1 calc R U . . .
H37S H 0.4567 0.6176 0.5179 0.137 Uiso 1 1 calc R U . . .
C378 C 0.5106(3) 0.6485(3) 0.51940(15) 0.149 Uani 1 1 d . . . . .
H37T H 0.5404 0.6388 0.5176 0.179 Uiso 1 1 calc R U . . .
H37U H 0.5098 0.6698 0.5336 0.179 Uiso 1 1 calc R U . . .
C379 C 0.4960(3) 0.6683(2) 0.49302(13) 0.133 Uani 1 1 d . . . . .
H37V H 0.4918 0.6453 0.4803 0.160 Uiso 1 1 calc R U . . .
H37W H 0.5201 0.6851 0.4864 0.160 Uiso 1 1 calc R U . . .
C380 C 0.4551(4) 0.6967(3) 0.4913(2) 0.170 Uani 1 1 d . . . . .
H38D H 0.4582 0.7163 0.4766 0.255 Uiso 1 1 calc R U . . .
H38E H 0.4518 0.7122 0.5079 0.255 Uiso 1 1 calc R U . . .
H38F H 0.4300 0.6793 0.4884 0.255 Uiso 1 1 calc R U . . .
C381 C 0.45138(19) 0.6474(3) 0.56929(17) 0.142 Uani 1 1 d D . . . .
H38G H 0.4515 0.6464 0.5889 0.170 Uiso 1 1 calc R U . . .
H38H H 0.4675 0.6725 0.5641 0.170 Uiso 1 1 calc R U . . .
C382 C 0.4058(2) 0.6537(8) 0.5607(4) 0.393 Uani 1 1 d D . . . .
H38I H 0.3901 0.6683 0.5746 0.589 Uiso 1 1 calc R U . . .
H38J H 0.3925 0.6266 0.5574 0.589 Uiso 1 1 calc R U . . .
H38K H 0.4052 0.6703 0.5444 0.589 Uiso 1 1 calc R U . . .
C385 C 0.5173(2) 0.6090(2) 0.57035(18) 0.133 Uani 1 1 d . . . . .
H38L H 0.5144 0.6044 0.5897 0.160 Uiso 1 1 calc R U . . .
H38M H 0.5300 0.6369 0.5679 0.160 Uiso 1 1 calc R U . . .
C386 C 0.54898(19) 0.5769(2) 0.55977(16) 0.114 Uani 1 1 d . . . . .
H38N H 0.5537 0.5827 0.5407 0.137 Uiso 1 1 calc R U . . .
H38O H 0.5357 0.5491 0.5611 0.137 Uiso 1 1 calc R U . . .
C387 C 0.5976(6) 0.5749(4) 0.5750(2) 0.261 Uani 1 1 d . . . . .
H38P H 0.6148 0.5989 0.5695 0.391 Uiso 1 1 calc R U . . .
H38Q H 0.6122 0.5492 0.5700 0.391 Uiso 1 1 calc R U . . .
H38R H 0.5937 0.5755 0.5943 0.391 Uiso 1 1 calc R U . . .
C389 C 0.57741(10) 0.41497(9) 0.10938(6) 0.051 Uani 1 1 d . . . . .
H38B H 0.5717 0.4012 0.0922 0.061 Uiso 1 1 calc R U . . .
H38C H 0.5785 0.4453 0.1062 0.061 Uiso 1 1 calc R U . . .
C390 C 0.54024(11) 0.40568(11) 0.12824(7) 0.061 Uani 1 1 d . . . . .
H39B H 0.5334 0.3756 0.1277 0.073 Uiso 1 1 calc R U . . .
H39C H 0.5484 0.4129 0.1466 0.073 Uiso 1 1 calc R U . . .
C391 C 0.50160(13) 0.43078(13) 0.12009(8) 0.074 Uani 1 1 d . . . . .
H39D H 0.4950 0.4252 0.1012 0.089 Uiso 1 1 calc R U . . .
H39E H 0.5080 0.4608 0.1219 0.089 Uiso 1 1 calc R U . . .
C392 C 0.46253(14) 0.41991(16) 0.13720(9) 0.087 Uani 1 1 d . . . . .
H39F H 0.4523 0.3920 0.1325 0.130 Uiso 1 1 calc R U . . .
H39G H 0.4399 0.4403 0.1340 0.130 Uiso 1 1 calc R U . . .
H39H H 0.4705 0.4205 0.1560 0.130 Uiso 1 1 calc R U . . .
C393 C 0.61939(10) 0.35704(8) 0.13023(6) 0.049 Uani 1 1 d . . . . .
H39I H 0.6005 0.3570 0.1459 0.058 Uiso 1 1 calc R U . . .
H39J H 0.6483 0.3496 0.1365 0.058 Uiso 1 1 calc R U . . .
C394 C 0.60428(10) 0.32288(9) 0.11151(6) 0.054 Uani 1 1 d . . . . .
H39K H 0.5789 0.3324 0.1016 0.064 Uiso 1 1 calc R U . . .
H39L H 0.6270 0.3161 0.0986 0.064 Uiso 1 1 calc R U . . .
C395 C 0.59340(12) 0.28490(10) 0.12757(7) 0.062 Uani 1 1 d . . . . .
H39M H 0.6192 0.2756 0.1372 0.074 Uiso 1 1 calc R U . . .
H39N H 0.5717 0.2925 0.1409 0.074 Uiso 1 1 calc R U . . .
C396 C 0.57691(15) 0.24936(11) 0.11130(9) 0.079 Uani 1 1 d . . . . .
H39O H 0.5991 0.2401 0.0990 0.119 Uiso 1 1 calc R U . . .
H39P H 0.5519 0.2585 0.1013 0.119 Uiso 1 1 calc R U . . .
H39Q H 0.5690 0.2263 0.1230 0.119 Uiso 1 1 calc R U . . .
C397 C 0.65045(11) 0.40337(11) 0.09602(6) 0.061 Uani 1 1 d . . . . .
H39R H 0.6481 0.4316 0.0883 0.073 Uiso 1 1 calc R U . . .
H39S H 0.6405 0.3834 0.0824 0.073 Uiso 1 1 calc R U . . .
C398 C 0.69762(14) 0.39460(17) 0.10155(9) 0.088 Uani 1 1 d . . . . .
H39T H 0.7077 0.4140 0.1154 0.106 Uiso 1 1 calc R U . . .
H39U H 0.7004 0.3660 0.1086 0.106 Uiso 1 1 calc R U . . .
C399 C 0.72557(14) 0.39885(16) 0.07792(9) 0.086 Uani 1 1 d . . . . .
H39V H 0.7171 0.3778 0.0646 0.104 Uiso 1 1 calc R U . . .
H39W H 0.7211 0.4267 0.0700 0.104 Uiso 1 1 calc R U . . .
C400 C 0.7699(4) 0.3939(5) 0.0836(2) 0.189 Uani 1 1 d . . . . .
H40A H 0.7820 0.3730 0.0717 0.283 Uiso 1 1 calc R U . . .
H40B H 0.7733 0.3847 0.1020 0.283 Uiso 1 1 calc R U . . .
H40C H 0.7845 0.4205 0.0811 0.283 Uiso 1 1 calc R U . . .
C401 C 0.63570(10) 0.42796(9) 0.14223(6) 0.053 Uani 1 1 d . . . . .
H40D H 0.6141 0.4262 0.1565 0.064 Uiso 1 1 calc R U . . .
H40E H 0.6624 0.4160 0.1493 0.064 Uiso 1 1 calc R U . . .
C402 C 0.64353(15) 0.47317(10) 0.13646(7) 0.074 Uani 1 1 d . . . . .
H40F H 0.6613 0.4758 0.1203 0.089 Uiso 1 1 calc R U . . .
H40G H 0.6161 0.4873 0.1331 0.089 Uiso 1 1 calc R U . . .
C403 C 0.66547(14) 0.49360(11) 0.15916(8) 0.076 Uani 1 1 d . . . . .
H40H H 0.6483 0.4889 0.1753 0.091 Uiso 1 1 calc R U . . .
H40I H 0.6933 0.4797 0.1618 0.091 Uiso 1 1 calc R U . . .
C404 C 0.6730(2) 0.53907(15) 0.15628(10) 0.109 Uani 1 1 d . . . . .
H40J H 0.6851 0.5448 0.1388 0.164 Uiso 1 1 calc R U . . .
H40K H 0.6928 0.5484 0.1700 0.164 Uiso 1 1 calc R U . . .
H40L H 0.6459 0.5540 0.1582 0.164 Uiso 1 1 calc R U . . .
C405 C 0.76844(12) 0.07771(15) 0.55812(9) 0.081 Uani 1 1 d . . . . .
H40M H 0.7548 0.1037 0.5520 0.097 Uiso 1 1 calc R U . . .
H40N H 0.7483 0.0638 0.5703 0.097 Uiso 1 1 calc R U . . .
C406 C 0.80751(12) 0.08865(14) 0.57312(8) 0.075 Uani 1 1 d . . . . .
H40O H 0.8284 0.1015 0.5609 0.090 Uiso 1 1 calc R U . . .
H40P H 0.8204 0.0630 0.5804 0.090 Uiso 1 1 calc R U . . .
C407 C 0.79824(16) 0.11855(17) 0.59560(10) 0.090 Uani 1 1 d . . . . .
H40Q H 0.8235 0.1202 0.6073 0.108 Uiso 1 1 calc R U . . .
H40R H 0.7743 0.1075 0.6063 0.108 Uiso 1 1 calc R U . . .
C408 C 0.78662(19) 0.16338(18) 0.58569(11) 0.101 Uani 1 1 d . . . . .
H40S H 0.7617 0.1619 0.5740 0.151 Uiso 1 1 calc R U . . .
H40T H 0.8108 0.1751 0.5759 0.151 Uiso 1 1 calc R U . . .
H40U H 0.7801 0.1811 0.6009 0.151 Uiso 1 1 calc R U . . .
C409 C 0.80719(11) 0.06896(15) 0.51551(9) 0.078 Uani 1 1 d . . . . .
H40V H 0.8356 0.0686 0.5239 0.093 Uiso 1 1 calc R U . . .
H40W H 0.8086 0.0510 0.4996 0.093 Uiso 1 1 calc R U . . .
C410 C 0.79790(15) 0.11201(18) 0.50695(8) 0.090 Uani 1 1 d . . . . .
H41A H 0.8014 0.1312 0.5222 0.107 Uiso 1 1 calc R U . . .
H41B H 0.7680 0.1138 0.5009 0.107 Uiso 1 1 calc R U . . .
C411 C 0.82709(13) 0.12500(19) 0.48488(9) 0.091 Uani 1 1 d . . . . .
H41C H 0.8569 0.1201 0.4905 0.109 Uiso 1 1 calc R U . . .
H41D H 0.8215 0.1072 0.4693 0.109 Uiso 1 1 calc R U . . .
C412 C 0.8226(3) 0.1679(3) 0.47721(15) 0.145 Uani 1 1 d . . . . .
H41E H 0.8422 0.1740 0.4627 0.218 Uiso 1 1 calc R U . . .
H41F H 0.8291 0.1858 0.4924 0.218 Uiso 1 1 calc R U . . .
H41G H 0.7933 0.1729 0.4714 0.218 Uiso 1 1 calc R U . . .
C413 C 0.73192(11) 0.04378(15) 0.52144(9) 0.082 Uani 1 1 d . . . . .
H41H H 0.7111 0.0354 0.5352 0.098 Uiso 1 1 calc R U . . .
H41I H 0.7224 0.0708 0.5141 0.098 Uiso 1 1 calc R U . . .
C414 C 0.73114(13) 0.01240(17) 0.49998(10) 0.093 Uani 1 1 d . . . . .
H41J H 0.7361 -0.0156 0.5075 0.112 Uiso 1 1 calc R U . . .
H41K H 0.7542 0.0183 0.4871 0.112 Uiso 1 1 calc R U . . .
C415 C 0.68847(14) 0.0132(2) 0.48588(10) 0.107 Uani 1 1 d . . . . .
H41L H 0.6858 0.0389 0.4752 0.128 Uiso 1 1 calc R U . . .
H41M H 0.6650 0.0126 0.4990 0.128 Uiso 1 1 calc R U . . .
C416 C 0.68581(19) -0.0253(3) 0.46771(12) 0.142 Uani 1 1 d . . . . .
H41N H 0.6613 -0.0225 0.4558 0.213 Uiso 1 1 calc R U . . .
H41O H 0.6825 -0.0503 0.4785 0.213 Uiso 1 1 calc R U . . .
H41P H 0.7119 -0.0274 0.4572 0.213 Uiso 1 1 calc R U . . .
C417 C 0.79299(12) 0.00758(17) 0.54321(10) 0.096 Uani 1 1 d . . . . .
H41Q H 0.7980 -0.0093 0.5271 0.115 Uiso 1 1 calc R U . . .
H41R H 0.8210 0.0121 0.5518 0.115 Uiso 1 1 calc R U . . .
C418 C 0.76546(14) -0.01734(15) 0.56186(11) 0.101 Uani 1 1 d . . . . .
H41S H 0.7640 -0.0024 0.5790 0.121 Uiso 1 1 calc R U . . .
H41T H 0.7363 -0.0182 0.5545 0.121 Uiso 1 1 calc R U . . .
C419 C 0.7789(2) -0.0594(3) 0.5670(2) 0.196 Uani 1 1 d . . . . .
H41U H 0.8087 -0.0581 0.5733 0.235 Uiso 1 1 calc R U . . .
H41V H 0.7792 -0.0741 0.5498 0.235 Uiso 1 1 calc R U . . .
C420 C 0.7551(3) -0.0859(2) 0.5860(2) 0.198 Uani 1 1 d . . . . .
H42A H 0.7257 -0.0892 0.5798 0.297 Uiso 1 1 calc R U . . .
H42B H 0.7551 -0.0727 0.6035 0.297 Uiso 1 1 calc R U . . .
H42C H 0.7687 -0.1132 0.5871 0.297 Uiso 1 1 calc R U . . .
C421 C 0.31131(10) 0.48848(8) 0.30663(5) 0.049 Uani 1 1 d . . . . .
H42D H 0.3389 0.5009 0.3014 0.059 Uiso 1 1 calc R U . . .
H42E H 0.2954 0.5098 0.3168 0.059 Uiso 1 1 calc R U . . .
C422 C 0.32015(12) 0.45183(9) 0.32489(6) 0.058 Uani 1 1 d . . . . .
H42F H 0.3407 0.4327 0.3163 0.069 Uiso 1 1 calc R U . . .
H42G H 0.2934 0.4363 0.3281 0.069 Uiso 1 1 calc R U . . .
C423 C 0.33834(11) 0.46716(10) 0.35139(6) 0.058 Uani 1 1 d . . . . .
H42H H 0.3504 0.4431 0.3611 0.070 Uiso 1 1 calc R U . . .
H42I H 0.3618 0.4869 0.3478 0.070 Uiso 1 1 calc R U . . .
C424 C 0.30588(14) 0.48817(12) 0.36865(7) 0.070 Uani 1 1 d . . . . .
H42J H 0.2944 0.5125 0.3594 0.105 Uiso 1 1 calc R U . . .
H42K H 0.3193 0.4971 0.3852 0.105 Uiso 1 1 calc R U . . .
H42L H 0.2827 0.4687 0.3726 0.105 Uiso 1 1 calc R U . . .
C425 C 0.24344(10) 0.45985(9) 0.28799(6) 0.053 Uani 1 1 d . . . . .
H42M H 0.2481 0.4324 0.2965 0.063 Uiso 1 1 calc R U . . .
H42N H 0.2280 0.4549 0.2712 0.063 Uiso 1 1 calc R U . . .
C426 C 0.21501(13) 0.48577(12) 0.30609(8) 0.074 Uani 1 1 d . . . . .
H42O H 0.2304 0.4915 0.3228 0.088 Uiso 1 1 calc R U . . .
H42P H 0.2090 0.5128 0.2974 0.088 Uiso 1 1 calc R U . . .
C427 C 0.17532(17) 0.46550(17) 0.31215(15) 0.113 Uani 1 1 d . . . . .
H42Q H 0.1818 0.4379 0.3198 0.135 Uiso 1 1 calc R U . . .
H42R H 0.1599 0.4607 0.2953 0.135 Uiso 1 1 calc R U . . .
C428 C 0.14567(17) 0.48814(16) 0.33096(12) 0.098 Uani 1 1 d . . . . .
H42S H 0.1279 0.5077 0.3209 0.146 Uiso 1 1 calc R U . . .
H42T H 0.1625 0.5035 0.3441 0.146 Uiso 1 1 calc R U . . .
H42U H 0.1274 0.4679 0.3400 0.146 Uiso 1 1 calc R U . . .
C429 C 0.28173(10) 0.52001(9) 0.26730(6) 0.053 Uani 1 1 d . . . . .
H42V H 0.2645 0.5388 0.2786 0.063 Uiso 1 1 calc R U . . .
H42W H 0.3104 0.5326 0.2656 0.063 Uiso 1 1 calc R U . . .
C430 C 0.26149(11) 0.51828(10) 0.24005(6) 0.059 Uani 1 1 d . . . . .
H43B H 0.2362 0.4999 0.2405 0.070 Uiso 1 1 calc R U . . .
H43C H 0.2820 0.5067 0.2271 0.070 Uiso 1 1 calc R U . . .
C431 C 0.24830(12) 0.56181(11) 0.23150(7) 0.064 Uani 1 1 d . . . . .
H43D H 0.2368 0.5604 0.2133 0.077 Uiso 1 1 calc R U . . .
H43E H 0.2252 0.5716 0.2433 0.077 Uiso 1 1 calc R U . . .
C432 C 0.28434(16) 0.59342(13) 0.23211(8) 0.081 Uani 1 1 d . . . . .
H43F H 0.3077 0.5838 0.2208 0.122 Uiso 1 1 calc R U . . .
H43G H 0.2946 0.5966 0.2503 0.122 Uiso 1 1 calc R U . . .
H43H H 0.2739 0.6203 0.2256 0.122 Uiso 1 1 calc R U . . .
C433 C 0.30981(10) 0.44720(9) 0.26450(6) 0.052 Uani 1 1 d . . . . .
H43I H 0.3091 0.4200 0.2737 0.063 Uiso 1 1 calc R U . . .
H43J H 0.2940 0.4440 0.2476 0.063 Uiso 1 1 calc R U . . .
C434 C 0.35538(10) 0.45718(10) 0.25798(6) 0.055 Uani 1 1 d . . . . .
H43K H 0.3732 0.4538 0.2740 0.066 Uiso 1 1 calc R U . . .
H43L H 0.3576 0.4864 0.2520 0.066 Uiso 1 1 calc R U . . .
C435 C 0.37150(11) 0.42816(10) 0.23612(6) 0.060 Uani 1 1 d . . . . .
H43M H 0.3646 0.3990 0.2409 0.072 Uiso 1 1 calc R U . . .
H43N H 0.3566 0.4348 0.2193 0.072 Uiso 1 1 calc R U . . .
C436 C 0.41933(12) 0.43210(13) 0.23191(8) 0.072 Uani 1 1 d . . . . .
H43O H 0.4272 0.4190 0.2151 0.108 Uiso 1 1 calc R U . . .
H43P H 0.4344 0.4183 0.2465 0.108 Uiso 1 1 calc R U . . .
H43Q H 0.4272 0.4616 0.2315 0.108 Uiso 1 1 calc R U . . .
C437 C 0.8826(2) 0.2423(3) 0.18608(12) 0.151 Uani 1 1 d D . . . .
H43R H 0.9068 0.2621 0.1862 0.181 Uiso 1 1 calc R U . . .
H43S H 0.8925 0.2166 0.1773 0.181 Uiso 1 1 calc R U . . .
C438 C 0.8718(3) 0.2321(3) 0.21399(12) 0.156 Uani 1 1 d D . . . .
C439 C 0.9094(4) 0.2255(5) 0.2271(3) 0.196 Uani 1 1 d . . . . .
H43T H 0.9262 0.2047 0.2176 0.294 Uiso 1 1 calc R U . . .
H43U H 0.9034 0.2155 0.2451 0.294 Uiso 1 1 calc R U . . .
H43V H 0.9254 0.2517 0.2281 0.294 Uiso 1 1 calc R U . . .
C441 C 0.8265(8) 0.2212(4) 0.1732(4) 0.288 Uani 1 1 d . . . . .
H44B H 0.7962 0.2293 0.1749 0.345 Uiso 1 1 calc R U . . .
H44C H 0.8351 0.2118 0.1912 0.345 Uiso 1 1 calc R U . . .
C442 C 0.8252(5) 0.1827(4) 0.1577(3) 0.215 Uani 1 1 d . . . . .
H44D H 0.8492 0.1861 0.1452 0.258 Uiso 1 1 calc R U . . .
H44E H 0.8347 0.1613 0.1706 0.258 Uiso 1 1 calc R U . . .
C443 C 0.7940(4) 0.1613(6) 0.1423(3) 0.232 Uani 1 1 d . . . . .
H44F H 0.7662 0.1634 0.1511 0.348 Uiso 1 1 calc R U . . .
H44G H 0.8021 0.1319 0.1407 0.348 Uiso 1 1 calc R U . . .
H44H H 0.7923 0.1738 0.1247 0.348 Uiso 1 1 calc R U . . .
C445 C 0.8332(3) 0.29877(16) 0.18461(18) 0.236 Uani 1 1 d D . . . .
H44I H 0.8018 0.2978 0.1830 0.284 Uiso 1 1 calc R U . . .
H44J H 0.8395 0.2929 0.2035 0.284 Uiso 1 1 calc R U . . .
C446 C 0.8442(3) 0.3441(2) 0.18117(15) 0.350 Uani 1 1 d D . . . .
H44K H 0.8363 0.3586 0.1978 0.420 Uiso 1 1 calc R U . . .
H44L H 0.8755 0.3462 0.1794 0.420 Uiso 1 1 calc R U . . .
C447 C 0.8248(4) 0.3679(3) 0.15859(19) 0.371 Uani 1 1 d D . . . .
H44M H 0.8340 0.3971 0.1595 0.556 Uiso 1 1 calc R U . . .
H44N H 0.7937 0.3666 0.1598 0.556 Uiso 1 1 calc R U . . .
H44O H 0.8341 0.3558 0.1418 0.556 Uiso 1 1 calc R U . . .
C453 C 0.68068(11) 0.33251(13) 0.64124(8) 0.069 Uani 1 1 d . . . . .
H45A H 0.6672 0.3248 0.6583 0.083 Uiso 1 1 calc R U . . .
H45B H 0.7112 0.3377 0.6449 0.083 Uiso 1 1 calc R U . . .
C454 C 0.67779(14) 0.29562(14) 0.62318(9) 0.080 Uani 1 1 d . . . . .
H45C H 0.6899 0.3031 0.6057 0.095 Uiso 1 1 calc R U . . .
H45D H 0.6474 0.2884 0.6205 0.095 Uiso 1 1 calc R U . . .
C455 C 0.70087(13) 0.25816(14) 0.63379(9) 0.078 Uani 1 1 d . . . . .
H45E H 0.6906 0.2520 0.6519 0.093 Uiso 1 1 calc R U . . .
H45F H 0.7317 0.2643 0.6348 0.093 Uiso 1 1 calc R U . . .
C456 C 0.6936(2) 0.21934(19) 0.61580(11) 0.108 Uani 1 1 d . . . . .
H45G H 0.6989 0.2269 0.5973 0.162 Uiso 1 1 calc R U . . .
H45H H 0.6642 0.2097 0.6178 0.162 Uiso 1 1 calc R U . . .
H45I H 0.7132 0.1971 0.6211 0.162 Uiso 1 1 calc R U . . .
C457 C 0.61339(14) 0.36785(15) 0.62672(12) 0.105 Uani 1 1 d . . . . .
H45J H 0.6017 0.3510 0.6414 0.127 Uiso 1 1 calc R U . . .
H45K H 0.6009 0.3960 0.6286 0.127 Uiso 1 1 calc R U . . .
C458 C 0.59780(19) 0.3524(2) 0.60509(12) 0.109 Uani 1 1 d . . . . .
H45L H 0.6143 0.3270 0.6009 0.131 Uiso 1 1 calc R U . . .
H45M H 0.6034 0.3726 0.5907 0.131 Uiso 1 1 calc R U . . .
C459 C 0.54901(18) 0.3404(2) 0.60377(13) 0.112 Uani 1 1 d . . . . .
H45N H 0.5450 0.3125 0.6117 0.134 Uiso 1 1 calc R U . . .
H45O H 0.5326 0.3606 0.6145 0.134 Uiso 1 1 calc R U . . .
C460 C 0.5333(2) 0.3402(3) 0.57882(18) 0.136 Uani 1 1 d . . . . .
H46B H 0.5430 0.3651 0.5694 0.204 Uiso 1 1 calc R U . . .
H46C H 0.5021 0.3401 0.5795 0.204 Uiso 1 1 calc R U . . .
H46D H 0.5433 0.3153 0.5695 0.204 Uiso 1 1 calc R U . . .
C461 C 0.66587(16) 0.40313(14) 0.65526(10) 0.086 Uani 1 1 d . . . . .
H46E H 0.6516 0.3909 0.6709 0.103 Uiso 1 1 calc R U . . .
H46F H 0.6965 0.4057 0.6596 0.103 Uiso 1 1 calc R U . . .
C462 C 0.6484(2) 0.44598(17) 0.65120(15) 0.118 Uani 1 1 d . . . . .
H46G H 0.6577 0.4564 0.6337 0.141 Uiso 1 1 calc R U . . .
H46H H 0.6169 0.4446 0.6511 0.141 Uiso 1 1 calc R U . . .
C463 C 0.6623(2) 0.47588(19) 0.67206(15) 0.119 Uani 1 1 d . . . . .
H46I H 0.6938 0.4758 0.6719 0.143 Uiso 1 1 calc R U . . .
H46J H 0.6535 0.4638 0.6893 0.143 Uiso 1 1 calc R U . . .
C464 C 0.6488(6) 0.5208(4) 0.6725(3) 0.230 Uani 1 1 d . . . . .
H46K H 0.6437 0.5303 0.6543 0.344 Uiso 1 1 calc R U . . .
H46L H 0.6713 0.5377 0.6806 0.344 Uiso 1 1 calc R U . . .
H46M H 0.6225 0.5236 0.6828 0.344 Uiso 1 1 calc R U . . .
C465 C 0.68254(13) 0.38863(15) 0.60787(9) 0.083 Uani 1 1 d . . . . .
H46N H 0.6676 0.4143 0.6022 0.100 Uiso 1 1 calc R U . . .
H46O H 0.6790 0.3678 0.5936 0.100 Uiso 1 1 calc R U . . .
C466 C 0.72994(17) 0.39847(17) 0.61057(10) 0.109 Uani 1 1 d . . . . .
H46P H 0.7458 0.3729 0.6153 0.130 Uiso 1 1 calc R U . . .
H46Q H 0.7344 0.4193 0.6248 0.130 Uiso 1 1 calc R U . . .
C467 C 0.7462(2) 0.4157(3) 0.58407(14) 0.138 Uani 1 1 d . . . . .
H46R H 0.7427 0.3939 0.5704 0.166 Uiso 1 1 calc R U . . .
H46S H 0.7281 0.4396 0.5789 0.166 Uiso 1 1 calc R U . . .
C468 C 0.7895(2) 0.4289(3) 0.58414(14) 0.148 Uani 1 1 d . . . . .
H46T H 0.7939 0.4492 0.5699 0.222 Uiso 1 1 calc R U . . .
H46U H 0.8081 0.4048 0.5813 0.222 Uiso 1 1 calc R U . . .
H46V H 0.7962 0.4418 0.6012 0.222 Uiso 1 1 calc R U . . .
C469 C 0.51100(16) 0.25637(11) 0.36784(8) 0.054 Uani 0.6766 1 d . . P . .
C470 C 0.50881(16) 0.22115(13) 0.38550(8) 0.053 Uani 0.6766 1 d . . P . .
H47E H 0.5095 0.2309 0.4039 0.079 Uiso 0.6766 1 calc R U P . .
H47F H 0.5332 0.2028 0.3823 0.079 Uiso 0.6766 1 calc R U P . .
H47G H 0.4823 0.2059 0.3823 0.079 Uiso 0.6766 1 calc R U P . .
C471 C 0.4705(4) 0.2778(2) 0.36242(19) 0.116 Uani 0.6766 1 d . . P . .
H47H H 0.4717 0.2907 0.3448 0.174 Uiso 0.6766 1 calc R U P . .
H47I H 0.4658 0.2994 0.3758 0.174 Uiso 0.6766 1 calc R U P . .
H47J H 0.4471 0.2577 0.3630 0.174 Uiso 0.6766 1 calc R U P . .
C472 C 0.8660(5) 0.2699(6) 0.1402(3) 0.305 Uani 1 1 d . . . . .
H47B H 0.8940 0.2570 0.1379 0.457 Uiso 1 1 calc R U . . .
H47C H 0.8684 0.3000 0.1376 0.457 Uiso 1 1 calc R U . . .
H47D H 0.8461 0.2583 0.1271 0.457 Uiso 1 1 calc R U . . .
N1 N 0.52134(6) 0.08038(6) 0.49393(4) 0.039 Uani 1 1 d . . . . .
H1A H 0.5143 0.0543 0.4911 0.047 Uiso 1 1 calc R U . . .
N2 N 0.57062(7) 0.05252(6) 0.52221(4) 0.042 Uani 1 1 d . . . . .
H2 H 0.5614 0.0287 0.5159 0.050 Uiso 1 1 calc R U . . .
N3 N 0.61070(7) -0.02327(7) 0.53433(5) 0.048 Uani 1 1 d . . . . .
H3A H 0.5851 -0.0250 0.5273 0.057 Uiso 1 1 calc R U . . .
N4 N 0.62241(8) -0.08530(8) 0.51296(6) 0.060 Uani 1 1 d . . . . .
H4 H 0.5972 -0.0811 0.5058 0.072 Uiso 1 1 calc R U . . .
N5 N 0.26856(6) 0.18003(6) 0.30939(4) 0.041 Uani 1 1 d . . . . .
H5A H 0.2572 0.2022 0.3020 0.049 Uiso 1 1 calc R U . . .
N6 N 0.23681(7) 0.14549(7) 0.27488(4) 0.043 Uani 1 1 d . . . . .
H6 H 0.2332 0.1708 0.2686 0.052 Uiso 1 1 calc R U . . .
N7 N 0.20806(8) 0.16200(7) 0.22360(5) 0.048 Uani 1 1 d . . . . .
H7 H 0.2038 0.1828 0.2346 0.058 Uiso 1 1 calc R U . . .
N8 N 0.22209(9) 0.21327(8) 0.19346(5) 0.056 Uani 1 1 d . . . . .
H8A H 0.2179 0.2310 0.2065 0.068 Uiso 1 1 calc R U . . .
N9 N 0.42448(7) 0.44373(6) 0.44831(4) 0.040 Uani 1 1 d . . . . .
H9A H 0.4352 0.4492 0.4640 0.048 Uiso 1 1 calc R U . . .
N10 N 0.43349(7) 0.51284(6) 0.44127(4) 0.043 Uani 1 1 d . . . . .
H10 H 0.4492 0.5107 0.4556 0.052 Uiso 1 1 calc R U . . .
N11 N 0.49327(7) 0.57163(7) 0.45467(5) 0.048 Uani 1 1 d . . . . .
H11A H 0.4881 0.5533 0.4672 0.058 Uiso 1 1 calc R U . . .
N12 N 0.55966(7) 0.57601(7) 0.47347(5) 0.046 Uani 1 1 d . . . . .
H12A H 0.5505 0.5558 0.4838 0.055 Uiso 1 1 calc R U . . .
N13 N 0.56609(6) 0.44258(8) 0.44655(4) 0.044 Uani 1 1 d . . . . .
H13 H 0.5463 0.4539 0.4566 0.053 Uiso 1 1 calc R U . . .
N14 N 0.60845(7) 0.45567(8) 0.48246(4) 0.046 Uani 1 1 d . . . . .
H14 H 0.5842 0.4630 0.4899 0.055 Uiso 1 1 calc R U . . .
N15 N 0.60166(6) 0.47262(7) 0.53643(4) 0.041 Uani 1 1 d . . . . .
H15A H 0.5802 0.4796 0.5261 0.049 Uiso 1 1 calc R U . . .
N16 N 0.54956(7) 0.46617(8) 0.56762(4) 0.050 Uani 1 1 d . . . . .
H16A H 0.5325 0.4716 0.5542 0.060 Uiso 1 1 calc R U . . .
N17 N 0.26717(7) 0.33265(7) 0.31076(5) 0.048 Uani 1 1 d . . . . .
H17A H 0.2599 0.3146 0.2984 0.058 Uiso 1 1 calc R U . . .
N18 N 0.19657(7) 0.33216(7) 0.32132(5) 0.049 Uani 1 1 d . . . . .
H18A H 0.1960 0.3131 0.3088 0.059 Uiso 1 1 calc R U . . .
N19 N 0.12822(8) 0.28060(7) 0.31063(5) 0.051 Uani 1 1 d . . . . .
H19 H 0.1446 0.2839 0.2967 0.061 Uiso 1 1 calc R U . . .
N20 N 0.11909(8) 0.21480(8) 0.29482(5) 0.053 Uani 1 1 d . . . . .
H20 H 0.1378 0.2221 0.2827 0.064 Uiso 1 1 calc R U . . .
N21 N 0.62478(7) 0.24148(7) 0.24415(4) 0.042 Uani 1 1 d . . . . .
H21 H 0.6520 0.2442 0.2478 0.051 Uiso 1 1 calc R U . . .
N22 N 0.64874(7) 0.19090(7) 0.21632(4) 0.047 Uani 1 1 d . . . . .
H22A H 0.6737 0.1988 0.2224 0.056 Uiso 1 1 calc R U . . .
N23 N 0.72472(7) 0.15036(7) 0.20418(5) 0.047 Uani 1 1 d . . . . .
H23A H 0.7258 0.1761 0.2102 0.056 Uiso 1 1 calc R U . . .
N24 N 0.79139(8) 0.14477(7) 0.22261(5) 0.054 Uani 1 1 d . . . . .
H24 H 0.7869 0.1704 0.2280 0.065 Uiso 1 1 calc R U . . .
N25 N 0.59025(7) 0.00863(6) 0.43310(4) 0.042 Uani 1 1 d . . . . .
H25A H 0.5725 0.0030 0.4461 0.050 Uiso 1 1 calc R U . . .
N26 N 0.59005(6) -0.06159(6) 0.42762(4) 0.039 Uani 1 1 d . . . . .
H26A H 0.5722 -0.0607 0.4410 0.047 Uiso 1 1 calc R U . . .
N27 N 0.53669(7) -0.12726(7) 0.43966(4) 0.044 Uani 1 1 d . . . . .
H27 H 0.5383 -0.1077 0.4518 0.053 Uiso 1 1 calc R U . . .
N28 N 0.46914(7) -0.13628(7) 0.45601(5) 0.046 Uani 1 1 d . . . . .
H28 H 0.4749 -0.1146 0.4660 0.056 Uiso 1 1 calc R U . . .
N29 N 0.49909(6) 0.36279(6) 0.50118(4) 0.039 Uani 1 1 d . . . . .
H29A H 0.5043 0.3894 0.4988 0.046 Uiso 1 1 calc R U . . .
N30 N 0.45292(7) 0.38549(7) 0.53264(4) 0.042 Uani 1 1 d . . . . .
H30A H 0.4615 0.4102 0.5274 0.050 Uiso 1 1 calc R U . . .
N31 N 0.40056(7) 0.45442(7) 0.54055(4) 0.044 Uani 1 1 d . . . . .
H31 H 0.4260 0.4583 0.5336 0.052 Uiso 1 1 calc R U . . .
N32 N 0.38413(7) 0.51406(7) 0.51877(5) 0.051 Uani 1 1 d . . . . .
H32A H 0.4105 0.5117 0.5131 0.061 Uiso 1 1 calc R U . . .
N33 N 0.71210(7) 0.31590(6) 0.30263(4) 0.039 Uani 1 1 d . . . . .
H33A H 0.7296 0.2990 0.2943 0.047 Uiso 1 1 calc R U . . .
N34 N 0.71996(7) 0.35543(6) 0.26546(4) 0.041 Uani 1 1 d . . . . .
H34 H 0.7291 0.3320 0.2585 0.049 Uiso 1 1 calc R U . . .
N35 N 0.73019(8) 0.34660(6) 0.21126(4) 0.047 Uani 1 1 d . . . . .
H35 H 0.7392 0.3267 0.2218 0.057 Uiso 1 1 calc R U . . .
N36 N 0.72092(10) 0.29383(7) 0.18147(5) 0.058 Uani 1 1 d . . . . .
H36A H 0.7273 0.2780 0.1951 0.069 Uiso 1 1 calc R U . . .
N37 N 0.33867(7) 0.25000(6) 0.25755(4) 0.042 Uani 1 1 d . . . . .
H37A H 0.3114 0.2446 0.2596 0.051 Uiso 1 1 calc R U . . .
N38 N 0.31649(7) 0.29795(6) 0.22757(4) 0.040 Uani 1 1 d . . . . .
H38A H 0.2909 0.2902 0.2327 0.048 Uiso 1 1 calc R U . . .
N39 N 0.24852(7) 0.35369(7) 0.22221(4) 0.044 Uani 1 1 d . . . . .
H39A H 0.2430 0.3288 0.2286 0.053 Uiso 1 1 calc R U . . .
N40 N 0.18743(7) 0.37141(7) 0.24379(5) 0.049 Uani 1 1 d . . . . .
H40 H 0.1876 0.3451 0.2487 0.059 Uiso 1 1 calc R U . . .
N41 N 0.43499(7) 0.00194(6) 0.44214(4) 0.040 Uani 1 1 d . . . . .
H41 H 0.4575 -0.0095 0.4496 0.049 Uiso 1 1 calc R U . . .
N42 N 0.39921(7) -0.02385(6) 0.47776(4) 0.041 Uani 1 1 d . . . . .
H42 H 0.4249 -0.0249 0.4847 0.049 Uiso 1 1 calc R U . . .
N43 N 0.41879(7) -0.06257(7) 0.52619(4) 0.043 Uani 1 1 d . . . . .
H43A H 0.4385 -0.0645 0.5139 0.052 Uiso 1 1 calc R U . . .
N44 N 0.47436(8) -0.06024(11) 0.55482(5) 0.071 Uani 1 1 d . . . . .
H44A H 0.4891 -0.0526 0.5408 0.085 Uiso 1 1 calc R U . . .
N45 N 0.70553(7) 0.18249(6) 0.30693(4) 0.042 Uani 1 1 d . . . . .
H45 H 0.7091 0.1979 0.2927 0.051 Uiso 1 1 calc R U . . .
N46 N 0.77739(7) 0.18440(7) 0.30874(4) 0.049 Uani 1 1 d . . . . .
H46A H 0.7740 0.1996 0.2944 0.058 Uiso 1 1 calc R U . . .
N47 N 0.83885(9) 0.23896(9) 0.29121(7) 0.069 Uani 1 1 d . . . . .
H47A H 0.8185 0.2341 0.2796 0.083 Uiso 1 1 calc R U . . .
N48 N 0.84266(11) 0.30226(10) 0.27157(10) 0.100 Uani 1 1 d . . . . .
H48 H 0.8222 0.2924 0.2615 0.120 Uiso 1 1 calc R U . . .
N49 N 0.18938(11) 0.07136(11) 0.12687(7) 0.078 Uani 1 1 d . . . . .
N50 N 0.74368(8) 0.01550(8) 0.37436(6) 0.060 Uani 1 1 d . . . . .
N51 N 0.71385(11) 0.29977(12) 0.45531(7) 0.082 Uani 1 1 d . . . . .
N52 N 0.47206(12) 0.19163(9) 0.56366(7) 0.077 Uani 1 1 d . . . . .
N53 N 0.44579(8) 0.21025(8) 0.17810(6) 0.059 Uani 1 1 d . . . . .
N54 N 0.58078(8) 0.46962(7) 0.27165(5) 0.052 Uani 1 1 d . . . . .
N55 N 0.4766(2) 0.60970(18) 0.55947(14) 0.131 Uani 1 1 d . . . . .
N56 N 0.62099(8) 0.40077(7) 0.11943(5) 0.049 Uani 1 1 d . . . . .
N57 N 0.77536(8) 0.05012(12) 0.53468(7) 0.078 Uani 1 1 d . . . . .
N58 N 0.28626(8) 0.47853(7) 0.28151(4) 0.049 Uani 1 1 d . . . . .
N59 N 0.8485(3) 0.2604(2) 0.1700(2) 0.255 Uani 1 1 d D . . . .
N60 N 0.66143(10) 0.37252(11) 0.63226(7) 0.073 Uani 1 1 d . . . . .
O1 O 0.56520(7) 0.12349(6) 0.51740(4) 0.052 Uani 1 1 d . . . . .
O2 O 0.67405(7) -0.05663(7) 0.53878(5) 0.065 Uani 1 1 d . . . . .
O3 O 0.26719(7) 0.10894(6) 0.30921(4) 0.054 Uani 1 1 d . . . . .
O4 O 0.22227(8) 0.14499(7) 0.18039(4) 0.060 Uani 1 1 d . . . . .
O5 O 0.39445(6) 0.47455(6) 0.41169(4) 0.051 Uani 1 1 d . . . . .
O6 O 0.54501(7) 0.61078(7) 0.43450(4) 0.064 Uani 1 1 d . . . . .
O7 O 0.63603(6) 0.42297(9) 0.44589(4) 0.067 Uani 1 1 d . . . . .
O8 O 0.61908(6) 0.45614(7) 0.57943(4) 0.052 Uani 1 1 d . . . . .
O9 O 0.24236(7) 0.37548(6) 0.34392(5) 0.059 Uani 1 1 d . . . . .
O10 O 0.08653(9) 0.23468(8) 0.33331(5) 0.074 Uani 1 1 d . . . . .
O11 O 0.57666(6) 0.20548(6) 0.21855(4) 0.052 Uani 1 1 d . . . . .
O12 O 0.76428(7) 0.09040(6) 0.19887(4) 0.056 Uani 1 1 d . . . . .
O13 O 0.62982(6) -0.02036(6) 0.39986(4) 0.045 Uani 1 1 d . . . . .
O14 O 0.49240(7) -0.17624(6) 0.42141(4) 0.054 Uani 1 1 d . . . . .
O15 O 0.46285(7) 0.31534(6) 0.52587(4) 0.052 Uani 1 1 d . . . . .
O16 O 0.33281(6) 0.48044(7) 0.54239(5) 0.062 Uani 1 1 d . . . . .
O17 O 0.68594(6) 0.38281(5) 0.30208(4) 0.048 Uani 1 1 d . . . . .
O18 O 0.71073(7) 0.36081(6) 0.16799(4) 0.054 Uani 1 1 d . . . . .
O19 O 0.38809(6) 0.28423(7) 0.23287(4) 0.053 Uani 1 1 d . . . . .
O20 O 0.22705(7) 0.42121(6) 0.22295(4) 0.055 Uani 1 1 d . . . . .
O21 O 0.74015(7) 0.14523(6) 0.33915(4) 0.053 Uani 1 1 d . . . . .
O22 O 0.88416(12) 0.28709(12) 0.30780(11) 0.151 Uani 1 1 d . . . . .
O23 O 0.36219(6) -0.00142(7) 0.44082(4) 0.052 Uani 1 1 d . . . . .
O24 O 0.40659(9) -0.06348(12) 0.57038(4) 0.094 Uani 1 1 d . . . . .
O25 O 0.72515(6) 0.23276(5) 0.22073(3) 0.044 Uani 1 1 d . . . . .
O26 O 0.76472(6) 0.28790(5) 0.24571(3) 0.042 Uani 1 1 d . . . . .
O27 O 0.70869(5) 0.24652(5) 0.26868(3) 0.041 Uani 1 1 d . . . . .
O28 O 0.77747(6) 0.21276(5) 0.25607(4) 0.044 Uani 1 1 d . . . . .
O29 O 0.54136(5) 0.50310(5) 0.50175(3) 0.038 Uani 1 1 d . . . . .
O30 O 0.46407(5) 0.51591(5) 0.49319(3) 0.041 Uani 1 1 d . . . . .
O31 O 0.49576(5) 0.44714(5) 0.48130(3) 0.037 Uani 1 1 d . . . . .
O32 O 0.48581(5) 0.46634(5) 0.52905(3) 0.039 Uani 1 1 d . . . . .
O33 O 0.52789(5) 0.97494(5) 0.51600(3) 0.041 Uani 1 1 d . . . . .
O34 O 0.51772(5) 1.00142(5) 0.46957(3) 0.039 Uani 1 1 d . . . . .
O35 O 0.55538(5) 0.93360(5) 0.47742(3) 0.041 Uani 1 1 d . . . . .
O36 O 0.47711(5) 0.93879(5) 0.48528(3) 0.040 Uani 1 1 d . . . . .
O37 O 0.18984(6) 0.29593(5) 0.27180(4) 0.047 Uani 1 1 d . . . . .
O38 O 0.25768(5) 0.25741(5) 0.28082(4) 0.043 Uani 1 1 d . . . . .
O39 O 0.23402(6) 0.26991(5) 0.23404(4) 0.044 Uani 1 1 d . . . . .
O40 O 0.19451(6) 0.21955(6) 0.26302(4) 0.045 Uani 1 1 d . . . . .
O43 O 0.5357(3) 0.27364(18) 0.35418(15) 0.134 Uani 0.6766 1 d . . P . .
P1 P 0.74401(2) 0.24498(2) 0.24788(2) 0.039 Uani 1 1 d . . . . .
P2 P 0.49679(2) 0.48297(2) 0.50135(2) 0.034 Uani 1 1 d . . . . .
P3 P 0.51968(2) 0.96241(2) 0.48708(2) 0.036 Uani 1 1 d . . . . .
P4 P 0.21881(2) 0.26035(2) 0.26245(2) 0.039 Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 '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
C6 C1 C2 122.3(3) . . ?
C6 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.1(2) . . ?
C1 C2 C49 121.8(3) . . ?
C3 C2 C49 120.0(2) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C28 118.6(2) . . ?
C5 C4 C28 122.7(2) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 117.5(2) . . ?
C1 C6 C7 120.6(2) . . ?
C5 C6 C7 121.9(2) . . ?
C12 C7 C8 114.9(2) . . ?
C12 C7 C6 121.5(2) . . ?
C8 C7 C6 123.6(2) . . ?
C9 C8 C7 122.4(3) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 N1 125.9(2) . . ?
C9 C10 N1 117.1(2) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 124.0(3) . . ?
C11 C12 H12 118.0 . . ?
C7 C12 H12 118.0 . . ?
O1 C13 N2 124.6(2) . . ?
O1 C13 N1 122.3(2) . . ?
N2 C13 N1 113.1(2) . . ?
C15 C14 C19 118.9(2) . . ?
C15 C14 N2 122.6(2) . . ?
C19 C14 N2 118.4(2) . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 121.9(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
N3 C19 C18 121.3(3) . . ?
N3 C19 C14 121.1(2) . . ?
C18 C19 C14 117.6(3) . . ?
O2 C20 N3 123.0(3) . . ?
O2 C20 N4 122.4(3) . . ?
N3 C20 N4 114.5(3) . . ?
C22 C21 N4 119.7(3) . . ?
C22 C21 C26 117.7(3) . . ?
N4 C21 C26 122.6(3) . . ?
C21 C22 C23 122.1(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 122.1(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 116.7(4) . . ?
C25 C24 C27 119.6(4) . . ?
C23 C24 C27 123.7(4) . . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 119.2(4) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 116.8(2) . . ?
C29 C28 C4 122.6(2) . . ?
C33 C28 C4 120.6(2) . . ?
C28 C29 C30 122.4(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C29 C30 C31 119.6(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 118.9(2) . . ?
C32 C31 N5 117.3(2) . . ?
C30 C31 N5 123.8(2) . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 121.4(2) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
O3 C34 N5 122.8(2) . . ?
O3 C34 N6 123.9(2) . . ?
N5 C34 N6 113.3(2) . . ?
C36 C35 N6 122.4(3) . . ?
C36 C35 C40 118.8(2) . . ?
N6 C35 C40 118.8(2) . . ?
C35 C36 C37 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 121.5(3) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 118.9(3) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C38 C39 C40 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C35 120.2(2) . . ?
C39 C40 N7 119.7(3) . . ?
C35 C40 N7 120.1(2) . . ?
O4 C41 N7 123.3(3) . . ?
O4 C41 N8 122.9(3) . . ?
N7 C41 N8 113.6(2) . . ?
C47 C42 C43 119.1(3) . . ?
C47 C42 N8 121.0(3) . . ?
C43 C42 N8 119.9(3) . . ?
C42 C43 C44 119.7(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 121.6(4) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 119.1(5) . . ?
C44 C45 C48 121.7(5) . . ?
C46 C45 C48 118.6(5) . . ?
C45 C46 C47 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 120.4(4) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 117.7(2) . . ?
C50 C49 C2 120.2(3) . . ?
C54 C49 C2 122.1(2) . . ?
C49 C50 C51 122.3(3) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C52 C51 C50 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 118.7(2) . . ?
C51 C52 N9 123.5(2) . . ?
C53 C52 N9 117.7(2) . . ?
C54 C53 C52 121.5(2) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C49 119.9(2) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
O5 C55 N9 124.4(2) . . ?
O5 C55 N10 123.2(2) . . ?
N9 C55 N10 112.4(2) . . ?
C61 C56 N10 119.0(2) . . ?
C61 C56 C57 118.3(2) . . ?
N10 C56 C57 122.6(2) . . ?
C58 C57 C56 120.6(3) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 121.1(3) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C58 C59 C60 119.3(3) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C59 C60 C61 120.9(3) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C60 C61 C56 119.6(3) . . ?
C60 C61 N11 121.3(3) . . ?
C56 C61 N11 119.0(2) . . ?
O6 C62 N11 122.7(3) . . ?
O6 C62 N12 123.5(3) . . ?
N11 C62 N12 113.8(2) . . ?
C64 C63 N12 118.5(2) . . ?
C64 C63 C68 117.1(3) . . ?
N12 C63 C68 124.4(3) . . ?
C63 C64 C65 121.9(3) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C64 C65 C66 121.6(3) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C65 C66 C67 115.7(3) . . ?
C65 C66 C69 122.4(3) . . ?
C67 C66 C69 121.9(3) . . ?
C68 C67 C66 123.1(3) . . ?
C68 C67 H67 118.4 . . ?
C66 C67 H67 118.4 . . ?
C67 C68 C63 120.5(3) . . ?
C67 C68 H68 119.8 . . ?
C63 C68 H68 119.8 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C75 117.8(2) . . ?
C71 C70 C76 121.8(2) . . ?
C75 C70 C76 120.1(2) . . ?
C72 C71 C70 122.5(2) . . ?
C72 C71 H71 118.8 . . ?
C70 C71 H71 118.8 . . ?
C71 C72 C73 118.2(2) . . ?
C71 C72 C118 121.3(2) . . ?
C73 C72 C118 120.1(2) . . ?
C74 C73 C72 121.4(2) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 118.5(2) . . ?
C73 C74 C97 122.0(2) . . ?
C75 C74 C97 119.0(2) . . ?
C70 C75 C74 121.4(2) . . ?
C70 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C77 C76 C81 116.4(2) . . ?
C77 C76 C70 121.4(2) . . ?
C81 C76 C70 122.1(2) . . ?
C78 C77 C76 122.5(2) . . ?
C78 C77 H77 118.7 . . ?
C76 C77 H77 118.7 . . ?
C77 C78 C79 119.9(2) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 118.7(2) . . ?
C80 C79 N21 117.1(2) . . ?
C78 C79 N21 124.1(2) . . ?
C79 C80 C81 120.9(2) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 H80 119.6 . . ?
C80 C81 C76 121.4(2) . . ?
C80 C81 H81 119.3 . . ?
C76 C81 H81 119.3 . . ?
O11 C82 N22 125.3(2) . . ?
O11 C82 N21 123.2(2) . . ?
N22 C82 N21 111.4(2) . . ?
C88 C83 C84 119.4(3) . . ?
C88 C83 N22 118.7(3) . . ?
C84 C83 N22 121.9(3) . . ?
C85 C84 C83 120.5(4) . . ?
C85 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C86 C85 C84 119.3(4) . . ?
C86 C85 H85 120.4 . . ?
C84 C85 H85 120.4 . . ?
C85 C86 C87 121.7(3) . . ?
C85 C86 H86 119.2 . . ?
C87 C86 H86 119.2 . . ?
C86 C87 C88 119.6(3) . . ?
C86 C87 H87 120.2 . . ?
C88 C87 H87 120.2 . . ?
C83 C88 C87 119.4(3) . . ?
C83 C88 N23 120.3(2) . . ?
C87 C88 N23 120.3(3) . . ?
O12 C89 N24 122.6(3) . . ?
O12 C89 N23 123.5(3) . . ?
N24 C89 N23 113.9(2) . . ?
C91 C90 C95 118.1(3) . . ?
C91 C90 N24 124.3(3) . . ?
C95 C90 N24 117.5(3) . . ?
C90 C91 C92 121.2(4) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 H91 119.4 . . ?
C91 C92 C93 121.5(4) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 H92 119.2 . . ?
C94 C93 C92 115.4(3) . . ?
C94 C93 C96 124.0(4) . . ?
C92 C93 C96 120.6(3) . . ?
C95 C94 C93 121.6(4) . . ?
C95 C94 H94 119.2 . . ?
C93 C94 H94 119.2 . . ?
C94 C95 C90 121.9(3) . . ?
C94 C95 H95 119.1 . . ?
C90 C95 H95 119.1 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C97 C98 117.6(2) . . ?
C102 C97 C74 119.7(2) . . ?
C98 C97 C74 122.5(2) . . ?
C99 C98 C97 120.8(2) . . ?
C99 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C98 C99 C100 121.4(3) . . ?
C98 C99 H99 119.3 . . ?
C100 C99 H99 119.3 . . ?
N17 C100 C99 119.8(2) . . ?
N17 C100 C101 121.8(3) . . ?
C99 C100 C101 118.4(2) . . ?
C100 C101 C102 119.3(3) . . ?
C100 C101 H101 120.4 . . ?
C102 C101 H101 120.4 . . ?
C97 C102 C101 122.4(3) . . ?
C97 C102 H102 118.8 . . ?
C101 C102 H102 118.8 . . ?
O9 C103 N18 125.5(3) . . ?
O9 C103 N17 122.1(3) . . ?
N18 C103 N17 112.4(2) . . ?
C105 C104 C109 118.6(3) . . ?
C105 C104 N18 123.8(3) . . ?
C109 C104 N18 117.6(3) . . ?
C106 C105 C104 120.3(3) . . ?
C106 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C107 C106 C105 121.9(3) . . ?
C107 C106 H106 119.0 . . ?
C105 C106 H106 119.0 . . ?
C106 C107 C108 119.0(3) . . ?
C106 C107 H107 120.5 . . ?
C108 C107 H107 120.5 . . ?
C109 C108 C107 120.3(3) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C104 119.9(3) . . ?
C108 C109 N19 119.9(3) . . ?
C104 C109 N19 120.2(3) . . ?
O10 C110 N19 123.3(3) . . ?
O10 C110 N20 122.3(3) . . ?
N19 C110 N20 114.4(3) . . ?
C112 C111 C116 115.9(3) . . ?
C112 C111 N20 125.0(3) . . ?
C116 C111 N20 119.1(3) . . ?
C111 C112 C113 120.9(4) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C114 C113 C112 122.6(4) . . ?
C114 C113 H113 118.7 . . ?
C112 C113 H113 118.7 . . ?
C115 C114 C113 115.6(3) . . ?
C115 C114 C117 121.1(3) . . ?
C113 C114 C117 122.7(3) . . ?
C114 C115 C116 122.0(3) . . ?
C114 C115 H115 119.0 . . ?
C116 C115 H115 119.0 . . ?
C111 C116 C115 122.6(3) . . ?
C111 C116 H116 118.7 . . ?
C115 C116 H116 118.7 . . ?
C114 C117 H11B 109.5 . . ?
C114 C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C114 C117 H11D 109.5 . . ?
H11B C117 H11D 109.5 . . ?
H11C C117 H11D 109.5 . . ?
C119 C118 C123 116.8(2) . . ?
C119 C118 C72 120.5(2) . . ?
C123 C118 C72 122.5(2) . . ?
C118 C119 C120 122.8(2) . . ?
C118 C119 H119 118.6 . . ?
C120 C119 H119 118.6 . . ?
C119 C120 C121 119.7(2) . . ?
C119 C120 H120 120.2 . . ?
C121 C120 H120 120.2 . . ?
C122 C121 N13 119.3(2) . . ?
C122 C121 C120 118.0(2) . . ?
N13 C121 C120 122.7(2) . . ?
C121 C122 C123 121.4(2) . . ?
C121 C122 H122 119.3 . . ?
C123 C122 H122 119.3 . . ?
C122 C123 C118 121.3(2) . . ?
C122 C123 H123 119.4 . . ?
C118 C123 H123 119.4 . . ?
O7 C124 N14 124.5(2) . . ?
O7 C124 N13 123.0(3) . . ?
N14 C124 N13 112.4(2) . . ?
C126 C125 N14 122.1(2) . . ?
C126 C125 C130 118.5(2) . . ?
N14 C125 C130 119.5(2) . . ?
C125 C126 C127 121.2(3) . . ?
C125 C126 H126 119.4 . . ?
C127 C126 H126 119.4 . . ?
C128 C127 C126 119.7(3) . . ?
C128 C127 H127 120.2 . . ?
C126 C127 H127 120.2 . . ?
C129 C128 C127 120.5(3) . . ?
C129 C128 H128 119.7 . . ?
C127 C128 H128 119.7 . . ?
C128 C129 C130 120.6(2) . . ?
C128 C129 H129 119.7 . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C125 119.5(2) . . ?
C129 C130 N15 121.6(2) . . ?
C125 C130 N15 118.8(2) . . ?
O8 C131 N15 124.4(2) . . ?
O8 C131 N16 123.1(2) . . ?
N15 C131 N16 112.4(2) . . ?
C133 C132 N16 124.7(3) . . ?
C133 C132 C137 118.3(3) . . ?
N16 C132 C137 116.9(2) . . ?
C132 C133 C134 119.4(3) . . ?
C132 C133 H133 120.3 . . ?
C134 C133 H133 120.3 . . ?
C135 C134 C133 122.7(3) . . ?
C135 C134 H134 118.6 . . ?
C133 C134 H134 118.6 . . ?
C134 C135 C136 117.0(3) . . ?
C134 C135 C138 122.0(3) . . ?
C136 C135 C138 121.0(3) . . ?
C135 C136 C137 122.6(3) . . ?
C135 C136 H136 118.7 . . ?
C137 C136 H136 118.7 . . ?
C136 C137 C132 120.0(3) . . ?
C136 C137 H137 120.0 . . ?
C132 C137 H137 120.0 . . ?
C135 C138 H13A 109.5 . . ?
C135 C138 H13B 109.5 . . ?
H13A C138 H13B 109.5 . . ?
C135 C138 H13C 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C140 C139 C144 121.5(3) . . ?
C140 C139 H139 119.2 . . ?
C144 C139 H139 119.2 . . ?
C139 C140 C141 118.3(3) . . ?
C139 C140 C145 122.0(2) . . ?
C141 C140 C145 119.6(2) . . ?
C142 C141 C140 121.6(2) . . ?
C142 C141 H141 119.2 . . ?
C140 C141 H141 119.2 . . ?
C143 C142 C141 118.4(2) . . ?
C143 C142 C187 122.6(2) . . ?
C141 C142 C187 119.1(2) . . ?
C142 C143 C144 121.9(3) . . ?
C142 C143 H143 119.0 . . ?
C144 C143 H143 119.0 . . ?
C143 C144 C139 118.2(2) . . ?
C143 C144 C166 119.2(2) . . ?
C139 C144 C166 122.5(2) . . ?
C146 C145 C150 117.5(2) . . ?
C146 C145 C140 123.2(2) . . ?
C150 C145 C140 119.3(2) . . ?
C145 C146 C147 120.2(2) . . ?
C145 C146 H146 119.9 . . ?
C147 C146 H146 119.9 . . ?
C148 C147 C146 121.4(2) . . ?
C148 C147 H147 119.3 . . ?
C146 C147 H147 119.3 . . ?
C149 C148 C147 118.7(2) . . ?
C149 C148 N33 124.3(2) . . ?
C147 C148 N33 116.7(2) . . ?
C148 C149 C150 120.3(2) . . ?
C148 C149 H149 119.9 . . ?
C150 C149 H149 119.9 . . ?
C145 C150 C149 121.8(3) . . ?
C145 C150 H150 119.1 . . ?
C149 C150 H150 119.1 . . ?
O17 C151 N33 126.1(2) . . ?
O17 C151 N34 123.0(2) . . ?
N33 C151 N34 110.9(2) . . ?
C153 C152 N34 122.2(2) . . ?
C153 C152 C157 118.6(2) . . ?
N34 C152 C157 119.1(2) . . ?
C154 C153 C152 121.0(3) . . ?
C154 C153 H153 119.5 . . ?
C152 C153 H153 119.5 . . ?
C153 C154 C155 120.3(3) . . ?
C153 C154 H154 119.8 . . ?
C155 C154 H154 119.8 . . ?
C156 C155 C154 119.2(3) . . ?
C156 C155 H155 120.4 . . ?
C154 C155 H155 120.4 . . ?
C155 C156 C157 122.5(3) . . ?
C155 C156 H156 118.8 . . ?
C157 C156 H156 118.8 . . ?
C156 C157 N35 122.8(2) . . ?
C156 C157 C152 118.4(2) . . ?
N35 C157 C152 118.7(2) . . ?
O18 C158 N36 123.5(2) . . ?
O18 C158 N35 123.3(2) . . ?
N36 C158 N35 113.2(2) . . ?
C160 C159 N36 119.2(3) . . ?
C160 C159 C164 117.3(3) . . ?
N36 C159 C164 123.5(3) . . ?
C159 C160 C161 122.5(3) . . ?
C159 C160 H160 118.8 . . ?
C161 C160 H160 118.8 . . ?
C162 C161 C160 120.4(3) . . ?
C162 C161 H161 119.8 . . ?
C160 C161 H161 119.8 . . ?
C161 C162 C163 117.7(3) . . ?
C161 C162 C165 122.2(3) . . ?
C163 C162 C165 120.1(3) . . ?
C162 C163 C164 122.9(3) . . ?
C162 C163 H163 118.5 . . ?
C164 C163 H163 118.5 . . ?
C163 C164 C159 119.3(3) . . ?
C163 C164 H164 120.4 . . ?
C159 C164 H164 120.4 . . ?
C162 C165 H16B 109.5 . . ?
C162 C165 H16C 109.5 . . ?
H16B C165 H16C 109.5 . . ?
C162 C165 H16D 109.5 . . ?
H16B C165 H16D 109.5 . . ?
H16C C165 H16D 109.5 . . ?
C171 C166 C167 117.8(2) . . ?
C171 C166 C144 121.8(2) . . ?
C167 C166 C144 120.4(2) . . ?
C168 C167 C166 122.3(2) . . ?
C168 C167 H167 118.9 . . ?
C166 C167 H167 118.9 . . ?
C167 C168 C169 119.6(2) . . ?
C167 C168 H168 120.2 . . ?
C169 C168 H168 120.2 . . ?
N25 C169 C170 118.4(2) . . ?
N25 C169 C168 123.7(2) . . ?
C170 C169 C168 117.9(2) . . ?
C171 C170 C169 121.2(2) . . ?
C171 C170 H170 119.4 . . ?
C169 C170 H170 119.4 . . ?
C170 C171 C166 121.0(2) . . ?
C170 C171 H171 119.5 . . ?
C166 C171 H171 119.5 . . ?
O13 C172 N25 123.3(2) . . ?
O13 C172 N26 123.9(2) . . ?
N25 C172 N26 112.8(2) . . ?
C178 C173 C174 118.9(2) . . ?
C178 C173 N26 118.6(2) . . ?
C174 C173 N26 122.5(2) . . ?
C175 C174 C173 121.0(3) . . ?
C175 C174 H174 119.5 . . ?
C173 C174 H174 119.5 . . ?
C176 C175 C174 120.6(3) . . ?
C176 C175 H175 119.7 . . ?
C174 C175 H175 119.7 . . ?
C175 C176 C177 119.8(3) . . ?
C175 C176 H176 120.1 . . ?
C177 C176 H176 120.1 . . ?
C176 C177 C178 120.6(3) . . ?
C176 C177 H177 119.7 . . ?
C178 C177 H177 119.7 . . ?
C173 C178 C177 118.9(2) . . ?
C173 C178 N27 120.1(2) . . ?
C177 C178 N27 121.0(2) . . ?
O14 C179 N27 124.9(2) . . ?
O14 C179 N28 121.4(2) . . ?
N27 C179 N28 113.7(2) . . ?
C185 C180 C181 118.1(2) . . ?
C185 C180 N28 119.1(2) . . ?
C181 C180 N28 122.8(2) . . ?
C182 C181 C180 120.2(3) . . ?
C182 C181 H181 119.9 . . ?
C180 C181 H181 119.9 . . ?
C181 C182 C183 121.9(3) . . ?
C181 C182 H182 119.1 . . ?
C183 C182 H182 119.1 . . ?
C182 C183 C184 117.6(3) . . ?
C182 C183 C186 122.4(3) . . ?
C184 C183 C186 120.0(3) . . ?
C183 C184 C185 120.9(3) . . ?
C183 C184 H184 119.5 . . ?
C185 C184 H184 119.5 . . ?
C180 C185 C184 121.3(2) . . ?
C180 C185 H185 119.3 . . ?
C184 C185 H185 119.3 . . ?
C183 C186 H18B 109.5 . . ?
C183 C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
C183 C186 H18D 109.5 . . ?
H18B C186 H18D 109.5 . . ?
H18C C186 H18D 109.5 . . ?
C188 C187 C192 117.0(2) . . ?
C188 C187 C142 120.7(2) . . ?
C192 C187 C142 122.2(2) . . ?
C189 C188 C187 122.0(3) . . ?
C189 C188 H188 119.0 . . ?
C187 C188 H188 119.0 . . ?
C188 C189 C190 120.4(2) . . ?
C188 C189 H189 119.8 . . ?
C190 C189 H189 119.8 . . ?
C191 C190 C189 118.4(2) . . ?
C191 C190 N29 122.6(2) . . ?
C189 C190 N29 118.9(2) . . ?
C192 C191 C190 120.7(2) . . ?
C192 C191 H191 119.7 . . ?
C190 C191 H191 119.7 . . ?
C191 C192 C187 121.5(2) . . ?
C191 C192 H192 119.2 . . ?
C187 C192 H192 119.2 . . ?
O15 C193 N29 123.2(2) . . ?
O15 C193 N30 125.0(2) . . ?
N29 C193 N30 111.8(2) . . ?
C195 C194 C199 119.2(3) . . ?
C195 C194 N30 122.1(3) . . ?
C199 C194 N30 118.8(2) . . ?
C196 C195 C194 121.2(3) . . ?
C196 C195 H195 119.4 . . ?
C194 C195 H195 119.4 . . ?
C195 C196 C197 120.0(3) . . ?
C195 C196 H196 120.0 . . ?
C197 C196 H196 120.0 . . ?
C198 C197 C196 120.0(3) . . ?
C198 C197 H197 120.0 . . ?
C196 C197 H197 120.0 . . ?
C197 C198 C199 121.0(3) . . ?
C197 C198 H198 119.5 . . ?
C199 C198 H198 119.5 . . ?
C198 C199 C194 118.6(3) . . ?
C198 C199 N31 121.9(3) . . ?
C194 C199 N31 119.4(2) . . ?
O16 C200 N31 123.9(3) . . ?
O16 C200 N32 121.8(3) . . ?
N31 C200 N32 114.3(2) . . ?
C206 C201 N32 119.0(3) . . ?
C206 C201 C202 118.3(3) . . ?
N32 C201 C202 122.7(3) . . ?
C203 C202 C201 119.0(4) . . ?
C203 C202 H202 120.5 . . ?
C201 C202 H202 120.5 . . ?
C202 C203 C204 122.2(5) . . ?
C202 C203 H203 118.9 . . ?
C204 C203 H203 118.9 . . ?
C205 C204 C203 115.6(5) . . ?
C205 C204 C207 120.6(6) . . ?
C203 C204 C207 123.5(5) . . ?
C204 C205 C206 122.5(5) . . ?
C204 C205 H205 118.8 . . ?
C206 C205 H205 118.8 . . ?
C201 C206 C205 121.9(4) . . ?
C201 C206 H206 119.0 . . ?
C205 C206 H206 119.0 . . ?
C204 C207 H20A 109.5 . . ?
C204 C207 H20B 109.5 . . ?
H20A C207 H20B 109.5 . . ?
C204 C207 H20C 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C213 C208 C209 122.6(2) . . ?
C213 C208 H208 118.7 . . ?
C209 C208 H208 118.7 . . ?
C208 C209 C210 118.7(3) . . ?
C208 C209 C256 120.4(2) . . ?
C210 C209 C256 120.8(3) . . ?
C211 C210 C209 120.3(3) . . ?
C211 C210 H210 119.8 . . ?
C209 C210 H210 119.8 . . ?
C210 C211 C212 118.7(2) . . ?
C210 C211 C235 122.4(2) . . ?
C212 C211 C235 118.9(2) . . ?
C213 C212 C211 121.4(2) . . ?
C213 C212 H212 119.3 . . ?
C211 C212 H212 119.3 . . ?
C208 C213 C212 118.1(2) . . ?
C208 C213 C214 122.2(2) . . ?
C212 C213 C214 119.6(2) . . ?
C215 C214 C219 117.8(2) . . ?
C215 C214 C213 121.5(2) . . ?
C219 C214 C213 120.7(2) . . ?
C216 C215 C214 121.9(2) . . ?
C216 C215 H215 119.1 . . ?
C214 C215 H215 119.1 . . ?
C215 C216 C217 119.5(2) . . ?
C215 C216 H216 120.2 . . ?
C217 C216 H216 120.2 . . ?
C218 C217 C216 118.7(2) . . ?
C218 C217 N45 118.8(2) . . ?
C216 C217 N45 122.5(2) . . ?
C219 C218 C217 121.5(2) . . ?
C219 C218 H218 119.3 . . ?
C217 C218 H218 119.3 . . ?
C218 C219 C214 120.6(2) . . ?
C218 C219 H219 119.7 . . ?
C214 C219 H219 119.7 . . ?
O21 C220 N46 124.6(3) . . ?
O21 C220 N45 122.9(2) . . ?
N46 C220 N45 112.4(2) . . ?
C222 C221 C226 117.7(3) . . ?
C222 C221 N46 122.9(3) . . ?
C226 C221 N46 119.5(3) . . ?
C221 C222 C223 121.6(3) . . ?
C221 C222 H222 119.2 . . ?
C223 C222 H222 119.2 . . ?
C224 C223 C222 120.7(4) . . ?
C224 C223 H223 119.6 . . ?
C222 C223 H223 119.6 . . ?
C223 C224 C225 119.0(3) . . ?
C223 C224 H224 120.5 . . ?
C225 C224 H224 120.5 . . ?
C226 C225 C224 120.7(4) . . ?
C226 C225 H225 119.6 . . ?
C224 C225 H225 119.6 . . ?
C225 C226 C221 120.1(3) . . ?
C225 C226 N47 121.4(3) . . ?
C221 C226 N47 118.5(3) . . ?
O22 C227 N47 123.1(5) . . ?
O22 C227 N48 124.6(4) . . ?
N47 C227 N48 112.3(4) . . ?
C233 C228 C229 116.0(5) . . ?
C233 C228 N48 121.2(4) . . ?
C229 C228 N48 122.7(5) . . ?
C230 C229 C228 119.8(8) . . ?
C230 C229 H229 120.1 . . ?
C228 C229 H229 120.1 . . ?
C231 C230 C229 123.2(8) . . ?
C231 C230 H230 118.4 . . ?
C229 C230 H230 118.4 . . ?
C230 C231 C232 115.0(6) . . ?
C230 C231 C234 119.8(7) . . ?
C232 C231 C234 123.0(7) . . ?
C233 C232 C231 120.2(6) . . ?
C233 C232 H232 119.9 . . ?
C231 C232 H232 119.9 . . ?
C228 C233 C232 124.3(5) . . ?
C228 C233 H233 117.8 . . ?
C232 C233 H233 117.8 . . ?
C231 C234 H23B 109.5 . . ?
C231 C234 H23C 109.5 . . ?
H23B C234 H23C 109.5 . . ?
C231 C234 H23D 109.5 . . ?
H23B C234 H23D 109.5 . . ?
H23C C234 H23D 109.5 . . ?
C236 C235 C240 117.6(2) . . ?
C236 C235 C211 120.9(3) . . ?
C240 C235 C211 121.4(2) . . ?
C235 C236 C237 122.4(3) . . ?
C235 C236 H236 118.8 . . ?
C237 C236 H236 118.8 . . ?
C238 C237 C236 120.4(2) . . ?
C238 C237 H237 119.8 . . ?
C236 C237 H237 119.8 . . ?
C237 C238 N37 122.4(2) . . ?
C237 C238 C239 118.5(2) . . ?
N37 C238 C239 119.0(2) . . ?
C240 C239 C238 120.3(2) . . ?
C240 C239 H239 119.9 . . ?
C238 C239 H239 119.9 . . ?
C239 C240 C235 120.7(2) . . ?
C239 C240 H240 119.6 . . ?
C235 C240 H240 119.6 . . ?
O19 C241 N38 125.7(2) . . ?
O19 C241 N37 122.1(2) . . ?
N38 C241 N37 112.2(2) . . ?
C243 C242 C247 120.1(2) . . ?
C243 C242 N38 122.1(2) . . ?
C247 C242 N38 117.8(2) . . ?
C244 C243 C242 120.4(2) . . ?
C244 C243 H243 119.8 . . ?
C242 C243 H243 119.8 . . ?
C245 C244 C243 119.6(3) . . ?
C245 C244 H244 120.2 . . ?
C243 C244 H244 120.2 . . ?
C244 C245 C246 121.3(3) . . ?
C244 C245 H245 119.3 . . ?
C246 C245 H245 119.3 . . ?
C245 C246 C247 119.9(3) . . ?
C245 C246 H246 120.0 . . ?
C247 C246 H246 120.0 . . ?
C242 C247 C246 118.7(2) . . ?
C242 C247 N39 121.1(2) . . ?
C246 C247 N39 120.3(2) . . ?
O20 C248 N39 123.9(3) . . ?
O20 C248 N40 121.9(3) . . ?
N39 C248 N40 114.2(2) . . ?
C250 C249 N40 124.7(3) . . ?
C250 C249 C254 115.5(3) . . ?
N40 C249 C254 119.8(3) . . ?
C251 C250 C249 121.8(4) . . ?
C251 C250 H250 119.1 . . ?
C249 C250 H250 119.1 . . ?
C250 C251 C252 122.5(5) . . ?
C250 C251 H251 118.8 . . ?
C252 C251 H251 118.8 . . ?
C253 C252 C251 114.4(4) . . ?
C253 C252 C255 123.5(5) . . ?
C251 C252 C255 122.0(5) . . ?
C254 C253 C252 122.9(4) . . ?
C254 C253 H253 118.6 . . ?
C252 C253 H253 118.6 . . ?
C253 C254 C249 122.8(4) . . ?
C253 C254 H254 118.6 . . ?
C249 C254 H254 118.6 . . ?
C252 C255 H25B 109.5 . . ?
C252 C255 H25C 109.5 . . ?
H25B C255 H25C 109.5 . . ?
C252 C255 H25D 109.5 . . ?
H25B C255 H25D 109.5 . . ?
H25C C255 H25D 109.5 . . ?
C261 C256 C257 116.0(3) . . ?
C261 C256 C209 121.8(3) . . ?
C257 C256 C209 122.2(2) . . ?
C258 C257 C256 122.3(2) . . ?
C258 C257 H257 118.8 . . ?
C256 C257 H257 118.8 . . ?
C257 C258 C259 120.4(2) . . ?
C257 C258 H258 119.8 . . ?
C259 C258 H258 119.8 . . ?
C260 C259 C258 118.1(2) . . ?
C260 C259 N41 115.7(2) . . ?
C258 C259 N41 126.2(2) . . ?
C259 C260 C261 120.4(3) . . ?
C259 C260 H260 119.8 . . ?
C261 C260 H260 119.8 . . ?
C256 C261 C260 122.8(3) . . ?
C256 C261 H261 118.6 . . ?
C260 C261 H261 118.6 . . ?
O23 C262 N41 122.9(2) . . ?
O23 C262 N42 124.5(2) . . ?
N41 C262 N42 112.5(2) . . ?
C264 C263 N42 123.1(2) . . ?
C264 C263 C268 118.6(2) . . ?
N42 C263 C268 118.3(2) . . ?
C265 C264 C263 121.7(3) . . ?
C265 C264 H264 119.1 . . ?
C263 C264 H264 119.1 . . ?
C266 C265 C264 119.1(3) . . ?
C266 C265 H265 120.4 . . ?
C264 C265 H265 120.4 . . ?
C267 C266 C265 120.1(3) . . ?
C267 C266 H266 119.9 . . ?
C265 C266 H266 119.9 . . ?
C266 C267 C268 122.3(3) . . ?
C266 C267 H267 118.8 . . ?
C268 C267 H267 118.8 . . ?
C267 C268 N43 121.5(2) . . ?
C267 C268 C263 118.0(2) . . ?
N43 C268 C263 120.5(2) . . ?
O24 C269 N43 122.6(3) . . ?
O24 C269 N44 123.0(3) . . ?
N43 C269 N44 114.5(3) . . ?
C271 C270 C275 120.0 . . ?
C271 C270 N44 122.3(2) . . ?
C275 C270 N44 117.7(2) . . ?
C272 C271 C270 120.0 . . ?
C272 C271 H271 120.0 . . ?
C270 C271 H271 120.0 . . ?
C271 C272 C273 120.0 . . ?
C271 C272 H272 120.0 . . ?
C273 C272 H272 120.0 . . ?
C274 C273 C272 120.0 . . ?
C274 C273 C276 116.8(5) . . ?
C272 C273 C276 123.2(5) . . ?
C273 C274 C275 120.0 . . ?
C273 C274 H274 120.0 . . ?
C275 C274 H274 120.0 . . ?
C274 C275 C270 120.0 . . ?
C274 C275 H275 120.0 . . ?
C270 C275 H275 120.0 . . ?
C273 C276 H27D 109.5 . . ?
C273 C276 H27E 109.5 . . ?
H27D C276 H27E 109.5 . . ?
C273 C276 H27F 109.5 . . ?
H27D C276 H27F 109.5 . . ?
H27E C276 H27F 109.5 . . ?
C278 C277 N49 118.8(4) . . ?
C278 C277 H27G 107.6 . . ?
N49 C277 H27G 107.6 . . ?
C278 C277 H27H 107.6 . . ?
N49 C277 H27H 107.6 . . ?
H27G C277 H27H 107.0 . . ?
C277 C278 C279 111.1(4) . . ?
C277 C278 H27I 109.4 . . ?
C279 C278 H27I 109.4 . . ?
C277 C278 H27J 109.4 . . ?
C279 C278 H27J 109.4 . . ?
H27I C278 H27J 108.0 . . ?
C278 C279 C280 112.4(5) . . ?
C278 C279 H27K 109.1 . . ?
C280 C279 H27K 109.1 . . ?
C278 C279 H27L 109.1 . . ?
C280 C279 H27L 109.1 . . ?
H27K C279 H27L 107.9 . . ?
C279 C280 H28A 109.5 . . ?
C279 C280 H28B 109.5 . . ?
H28A C280 H28B 109.5 . . ?
C279 C280 H28C 109.5 . . ?
H28A C280 H28C 109.5 . . ?
H28B C280 H28C 109.5 . . ?
N49 C281 C282 118.1(4) . . ?
N49 C281 H28D 107.8 . . ?
C282 C281 H28D 107.8 . . ?
N49 C281 H28E 107.8 . . ?
C282 C281 H28E 107.8 . . ?
H28D C281 H28E 107.1 . . ?
C283 C282 C281 113.0(4) . . ?
C283 C282 H28F 109.0 . . ?
C281 C282 H28F 109.0 . . ?
C283 C282 H28G 109.0 . . ?
C281 C282 H28G 109.0 . . ?
H28F C282 H28G 107.8 . . ?
C284 C283 C282 115.9(6) . . ?
C284 C283 H28H 108.3 . . ?
C282 C283 H28H 108.3 . . ?
C284 C283 H28I 108.3 . . ?
C282 C283 H28I 108.3 . . ?
H28H C283 H28I 107.4 . . ?
C283 C284 H28J 109.5 . . ?
C283 C284 H28K 109.5 . . ?
H28J C284 H28K 109.5 . . ?
C283 C284 H28L 109.5 . . ?
H28J C284 H28L 109.5 . . ?
H28K C284 H28L 109.5 . . ?
C286 C285 N49 115.7(4) . . ?
C286 C285 H28M 108.4 . . ?
N49 C285 H28M 108.4 . . ?
C286 C285 H28N 108.4 . . ?
N49 C285 H28N 108.4 . . ?
H28M C285 H28N 107.4 . . ?
C285 C286 C287 110.6(5) . . ?
C285 C286 H28O 109.5 . . ?
C287 C286 H28O 109.5 . . ?
C285 C286 H28P 109.5 . . ?
C287 C286 H28P 109.5 . . ?
H28O C286 H28P 108.1 . . ?
C288 C287 C286 115.2(8) . . ?
C288 C287 H28Q 108.5 . . ?
C286 C287 H28Q 108.5 . . ?
C288 C287 H28R 108.5 . . ?
C286 C287 H28R 108.5 . . ?
H28Q C287 H28R 107.5 . . ?
C287 C288 H28S 109.5 . . ?
C287 C288 H28T 109.5 . . ?
H28S C288 H28T 109.5 . . ?
C287 C288 H28U 109.5 . . ?
H28S C288 H28U 109.5 . . ?
H28T C288 H28U 109.5 . . ?
C290 C289 N49 116.1(3) . . ?
C290 C289 H28V 108.3 . . ?
N49 C289 H28V 108.3 . . ?
C290 C289 H28W 108.3 . . ?
N49 C289 H28W 108.3 . . ?
H28V C289 H28W 107.4 . . ?
C289 C290 C291 109.4(4) . . ?
C289 C290 H29B 109.8 . . ?
C291 C290 H29B 109.8 . . ?
C289 C290 H29C 109.8 . . ?
C291 C290 H29C 109.8 . . ?
H29B C290 H29C 108.2 . . ?
C292 C291 C290 113.8(5) . . ?
C292 C291 H29D 108.8 . . ?
C290 C291 H29D 108.8 . . ?
C292 C291 H29E 108.8 . . ?
C290 C291 H29E 108.8 . . ?
H29D C291 H29E 107.7 . . ?
C291 C292 H29F 109.5 . . ?
C291 C292 H29G 109.5 . . ?
H29F C292 H29G 109.5 . . ?
C291 C292 H29H 109.5 . . ?
H29F C292 H29H 109.5 . . ?
H29G C292 H29H 109.5 . . ?
N50 C293 C294 117.1(3) . . ?
N50 C293 H29I 108.0 . . ?
C294 C293 H29I 108.0 . . ?
N50 C293 H29J 108.0 . . ?
C294 C293 H29J 108.0 . . ?
H29I C293 H29J 107.3 . . ?
C295 C294 C293 111.6(3) . . ?
C295 C294 H29K 109.3 . . ?
C293 C294 H29K 109.3 . . ?
C295 C294 H29L 109.3 . . ?
C293 C294 H29L 109.3 . . ?
H29K C294 H29L 108.0 . . ?
C296 C295 C294 113.8(4) . . ?
C296 C295 H29M 108.8 . . ?
C294 C295 H29M 108.8 . . ?
C296 C295 H29N 108.8 . . ?
C294 C295 H29N 108.8 . . ?
H29M C295 H29N 107.7 . . ?
C295 C296 H29O 109.5 . . ?
C295 C296 H29P 109.5 . . ?
H29O C296 H29P 109.5 . . ?
C295 C296 H29Q 109.5 . . ?
H29O C296 H29Q 109.5 . . ?
H29P C296 H29Q 109.5 . . ?
N50 C297 C298 115.7(3) . . ?
N50 C297 H29R 108.4 . . ?
C298 C297 H29R 108.4 . . ?
N50 C297 H29S 108.4 . . ?
C298 C297 H29S 108.4 . . ?
H29R C297 H29S 107.4 . . ?
C299 C298 C297 115.3(3) . . ?
C299 C298 H29T 108.5 . . ?
C297 C298 H29T 108.5 . . ?
C299 C298 H29U 108.5 . . ?
C297 C298 H29U 108.5 . . ?
H29T C298 H29U 107.5 . . ?
C298 C299 C300 116.7(3) . . ?
C298 C299 H29V 108.1 . . ?
C300 C299 H29V 108.1 . . ?
C298 C299 H29W 108.1 . . ?
C300 C299 H29W 108.1 . . ?
H29V C299 H29W 107.3 . . ?
C299 C300 H30B 109.5 . . ?
C299 C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
C299 C300 H30D 109.5 . . ?
H30B C300 H30D 109.5 . . ?
H30C C300 H30D 109.5 . . ?
N50 C301 C302 117.0(3) . . ?
N50 C301 H30E 108.1 . . ?
C302 C301 H30E 108.1 . . ?
N50 C301 H30F 108.1 . . ?
C302 C301 H30F 108.1 . . ?
H30E C301 H30F 107.3 . . ?
C303 C302 C301 110.8(4) . . ?
C303 C302 H30G 109.5 . . ?
C301 C302 H30G 109.5 . . ?
C303 C302 H30H 109.5 . . ?
C301 C302 H30H 109.5 . . ?
H30G C302 H30H 108.1 . . ?
C304 C303 C302 113.9(6) . . ?
C304 C303 H30I 108.8 . . ?
C302 C303 H30I 108.8 . . ?
C304 C303 H30J 108.8 . . ?
C302 C303 H30J 108.8 . . ?
H30I C303 H30J 107.7 . . ?
C303 C304 H30K 109.5 . . ?
C303 C304 H30L 109.5 . . ?
H30K C304 H30L 109.5 . . ?
C303 C304 H30M 109.5 . . ?
H30K C304 H30M 109.5 . . ?
H30L C304 H30M 109.5 . . ?
C306 C305 N50 120.2(3) . . ?
C306 C305 H30N 107.3 . . ?
N50 C305 H30N 107.3 . . ?
C306 C305 H30O 107.3 . . ?
N50 C305 H30O 107.3 . . ?
H30N C305 H30O 106.9 . . ?
C305 C306 C307 112.1(3) . . ?
C305 C306 H30P 109.2 . . ?
C307 C306 H30P 109.2 . . ?
C305 C306 H30Q 109.2 . . ?
C307 C306 H30Q 109.2 . . ?
H30P C306 H30Q 107.9 . . ?
C308 C307 C306 114.8(4) . . ?
C308 C307 H30R 108.6 . . ?
C306 C307 H30R 108.6 . . ?
C308 C307 H30S 108.6 . . ?
C306 C307 H30S 108.6 . . ?
H30R C307 H30S 107.5 . . ?
C307 C308 H30T 109.5 . . ?
C307 C308 H30U 109.5 . . ?
H30T C308 H30U 109.5 . . ?
C307 C308 H30V 109.5 . . ?
H30T C308 H30V 109.5 . . ?
H30U C308 H30V 109.5 . . ?
C310 C309 N51 116.4(3) . . ?
C310 C309 H30W 108.2 . . ?
N51 C309 H30W 108.2 . . ?
C310 C309 H30X 108.2 . . ?
N51 C309 H30X 108.2 . . ?
H30W C309 H30X 107.3 . . ?
C309 C310 C311 110.3(3) . . ?
C309 C310 H31A 109.6 . . ?
C311 C310 H31A 109.6 . . ?
C309 C310 H31B 109.6 . . ?
C311 C310 H31B 109.6 . . ?
H31A C310 H31B 108.1 . . ?
C310 C311 C312 113.2(4) . . ?
C310 C311 H31C 108.9 . . ?
C312 C311 H31C 108.9 . . ?
C310 C311 H31D 108.9 . . ?
C312 C311 H31D 108.9 . . ?
H31C C311 H31D 107.8 . . ?
C311 C312 H31E 109.5 . . ?
C311 C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C311 C312 H31G 109.5 . . ?
H31E C312 H31G 109.5 . . ?
H31F C312 H31G 109.5 . . ?
C314 C313 N51 120.6(4) . . ?
C314 C313 H31H 107.2 . . ?
N51 C313 H31H 107.2 . . ?
C314 C313 H31I 107.2 . . ?
N51 C313 H31I 107.2 . . ?
H31H C313 H31I 106.8 . . ?
C315 C314 C313 116.3(5) . . ?
C315 C314 H31J 108.2 . . ?
C313 C314 H31J 108.2 . . ?
C315 C314 H31K 108.2 . . ?
C313 C314 H31K 108.2 . . ?
H31J C314 H31K 107.4 . . ?
C314 C315 C316 113.1(5) . . ?
C314 C315 H31L 109.0 . . ?
C316 C315 H31L 109.0 . . ?
C314 C315 H31M 109.0 . . ?
C316 C315 H31M 109.0 . . ?
H31L C315 H31M 107.8 . . ?
C315 C316 H31N 109.5 . . ?
C315 C316 H31O 109.5 . . ?
H31N C316 H31O 109.5 . . ?
C315 C316 H31P 109.5 . . ?
H31N C316 H31P 109.5 . . ?
H31O C316 H31P 109.5 . . ?
N51 C317 C318 116.7(4) . . ?
N51 C317 H31Q 108.1 . . ?
C318 C317 H31Q 108.1 . . ?
N51 C317 H31R 108.1 . . ?
C318 C317 H31R 108.1 . . ?
H31Q C317 H31R 107.3 . . ?
C319 C318 C317 112.1(4) . . ?
C319 C318 H31S 109.2 . . ?
C317 C318 H31S 109.2 . . ?
C319 C318 H31T 109.2 . . ?
C317 C318 H31T 109.2 . . ?
H31S C318 H31T 107.9 . . ?
C318 C319 C320 112.8(5) . . ?
C318 C319 H31U 109.0 . . ?
C320 C319 H31U 109.0 . . ?
C318 C319 H31V 109.0 . . ?
C320 C319 H31V 109.0 . . ?
H31U C319 H31V 107.8 . . ?
C319 C320 H32M 109.5 . . ?
C319 C320 H32N 109.5 . . ?
H32M C320 H32N 109.5 . . ?
C319 C320 H32O 109.5 . . ?
H32M C320 H32O 109.5 . . ?
H32N C320 H32O 109.5 . . ?
N51 C321 C322 115.0(4) . . ?
N51 C321 H32P 108.5 . . ?
C322 C321 H32P 108.5 . . ?
N51 C321 H32Q 108.5 . . ?
C322 C321 H32Q 108.5 . . ?
H32P C321 H32Q 107.5 . . ?
C321 C322 H32R 109.5 . . ?
C321 C322 H32S 109.5 . . ?
H32R C322 H32S 109.5 . . ?
C321 C322 H32T 109.5 . . ?
H32R C322 H32T 109.5 . . ?
H32S C322 H32T 109.5 . . ?
N52 C325 C326 115.5(4) . . ?
N52 C325 H32B 108.4 . . ?
C326 C325 H32B 108.4 . . ?
N52 C325 H32C 108.4 . . ?
C326 C325 H32C 108.4 . . ?
H32B C325 H32C 107.5 . . ?
C327 C326 C325 109.5(4) . . ?
C327 C326 H32D 109.8 . . ?
C325 C326 H32D 109.8 . . ?
C327 C326 H32E 109.8 . . ?
C325 C326 H32E 109.8 . . ?
H32D C326 H32E 108.2 . . ?
C328 C327 C326 113.3(5) . . ?
C328 C327 H32F 108.9 . . ?
C326 C327 H32F 108.9 . . ?
C328 C327 H32G 108.9 . . ?
C326 C327 H32G 108.9 . . ?
H32F C327 H32G 107.7 . . ?
C327 C328 H32H 109.5 . . ?
C327 C328 H32I 109.5 . . ?
H32H C328 H32I 109.5 . . ?
C327 C328 H32J 109.5 . . ?
H32H C328 H32J 109.5 . . ?
H32I C328 H32J 109.5 . . ?
C330 C329 N52 115.7(4) . . ?
C330 C329 H32K 108.4 . . ?
N52 C329 H32K 108.4 . . ?
C330 C329 H32L 108.4 . . ?
N52 C329 H32L 108.4 . . ?
H32K C329 H32L 107.4 . . ?
C329 C330 C331 111.2(4) . . ?
C329 C330 H33B 109.4 . . ?
C331 C330 H33B 109.4 . . ?
C329 C330 H33C 109.4 . . ?
C331 C330 H33C 109.4 . . ?
H33B C330 H33C 108.0 . . ?
C332 C331 C330 114.6(4) . . ?
C332 C331 H33D 108.6 . . ?
C330 C331 H33D 108.6 . . ?
C332 C331 H33E 108.6 . . ?
C330 C331 H33E 108.6 . . ?
H33D C331 H33E 107.6 . . ?
C331 C332 H33F 109.5 . . ?
C331 C332 H33G 109.5 . . ?
H33F C332 H33G 109.5 . . ?
C331 C332 H33H 109.5 . . ?
H33F C332 H33H 109.5 . . ?
H33G C332 H33H 109.5 . . ?
C334 C333 N52 116.8(3) . . ?
C334 C333 H33I 108.1 . . ?
N52 C333 H33I 108.1 . . ?
C334 C333 H33J 108.1 . . ?
N52 C333 H33J 108.1 . . ?
H33I C333 H33J 107.3 . . ?
C335 C334 C333 110.5(4) . . ?
C335 C334 H33K 109.5 . . ?
C333 C334 H33K 109.5 . . ?
C335 C334 H33L 109.5 . . ?
C333 C334 H33L 109.5 . . ?
H33K C334 H33L 108.1 . . ?
C334 C335 C336 112.6(4) . . ?
C334 C335 H33M 109.1 . . ?
C336 C335 H33M 109.1 . . ?
C334 C335 H33N 109.1 . . ?
C336 C335 H33N 109.1 . . ?
H33M C335 H33N 107.8 . . ?
C335 C336 H33O 109.5 . . ?
C335 C336 H33P 109.5 . . ?
H33O C336 H33P 109.5 . . ?
C335 C336 H33Q 109.5 . . ?
H33O C336 H33Q 109.5 . . ?
H33P C336 H33Q 109.5 . . ?
C338 C337 N52 117.4(4) . . ?
C338 C337 H33R 107.9 . . ?
N52 C337 H33R 107.9 . . ?
C338 C337 H33S 107.9 . . ?
N52 C337 H33S 107.9 . . ?
H33R C337 H33S 107.2 . . ?
C337 C338 C339 111.1(5) . . ?
C337 C338 H33T 109.4 . . ?
C339 C338 H33T 109.4 . . ?
C337 C338 H33U 109.4 . . ?
C339 C338 H33U 109.4 . . ?
H33T C338 H33U 108.0 . . ?
C338 C339 H33V 109.5 . . ?
C338 C339 H33W 109.5 . . ?
H33V C339 H33W 109.5 . . ?
C338 C339 H33X 109.5 . . ?
H33V C339 H33X 109.5 . . ?
H33W C339 H33X 109.5 . . ?
C342 C341 N53 118.3(3) . . ?
C342 C341 H34A 107.7 . . ?
N53 C341 H34A 107.7 . . ?
C342 C341 H34B 107.7 . . ?
N53 C341 H34B 107.7 . . ?
H34A C341 H34B 107.1 . . ?
C343 C342 C341 112.7(4) . . ?
C343 C342 H34C 109.0 . . ?
C341 C342 H34C 109.0 . . ?
C343 C342 H34D 109.0 . . ?
C341 C342 H34D 109.0 . . ?
H34C C342 H34D 107.8 . . ?
C344 C343 C342 114.0(4) . . ?
C344 C343 H34E 108.7 . . ?
C342 C343 H34E 108.7 . . ?
C344 C343 H34F 108.7 . . ?
C342 C343 H34F 108.7 . . ?
H34E C343 H34F 107.6 . . ?
C343 C344 H34G 109.5 . . ?
C343 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C343 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C346 C345 N53 115.7(3) . . ?
C346 C345 H34J 108.4 . . ?
N53 C345 H34J 108.4 . . ?
C346 C345 H34K 108.4 . . ?
N53 C345 H34K 108.4 . . ?
H34J C345 H34K 107.4 . . ?
C345 C346 C347 108.7(3) . . ?
C345 C346 H34L 109.9 . . ?
C347 C346 H34L 109.9 . . ?
C345 C346 H34M 109.9 . . ?
C347 C346 H34M 109.9 . . ?
H34L C346 H34M 108.3 . . ?
C348 C347 C346 114.4(3) . . ?
C348 C347 H34N 108.7 . . ?
C346 C347 H34N 108.7 . . ?
C348 C347 H34O 108.7 . . ?
C346 C347 H34O 108.7 . . ?
H34N C347 H34O 107.6 . . ?
C347 C348 H34P 109.5 . . ?
C347 C348 H34Q 109.5 . . ?
H34P C348 H34Q 109.5 . . ?
C347 C348 H34R 109.5 . . ?
H34P C348 H34R 109.5 . . ?
H34Q C348 H34R 109.5 . . ?
N53 C349 C350 117.2(3) . . ?
N53 C349 H34S 108.0 . . ?
C350 C349 H34S 108.0 . . ?
N53 C349 H34T 108.0 . . ?
C350 C349 H34T 108.0 . . ?
H34S C349 H34T 107.2 . . ?
C349 C350 C351 110.2(3) . . ?
C349 C350 H35G 109.6 . . ?
C351 C350 H35G 109.6 . . ?
C349 C350 H35H 109.6 . . ?
C351 C350 H35H 109.6 . . ?
H35G C350 H35H 108.1 . . ?
C352 C351 C350 112.9(4) . . ?
C352 C351 H35I 109.0 . . ?
C350 C351 H35I 109.0 . . ?
C352 C351 H35J 109.0 . . ?
C350 C351 H35J 109.0 . . ?
H35I C351 H35J 107.8 . . ?
C351 C352 H35K 109.5 . . ?
C351 C352 H35L 109.5 . . ?
H35K C352 H35L 109.5 . . ?
C351 C352 H35M 109.5 . . ?
H35K C352 H35M 109.5 . . ?
H35L C352 H35M 109.5 . . ?
C354 C353 N53 118.6(3) . . ?
C354 C353 H35N 107.7 . . ?
N53 C353 H35N 107.7 . . ?
C354 C353 H35O 107.7 . . ?
N53 C353 H35O 107.7 . . ?
H35N C353 H35O 107.1 . . ?
C353 C354 C355 110.4(3) . . ?
C353 C354 H35P 109.6 . . ?
C355 C354 H35P 109.6 . . ?
C353 C354 H35Q 109.6 . . ?
C355 C354 H35Q 109.6 . . ?
H35P C354 H35Q 108.1 . . ?
C354 C355 H35R 109.5 . . ?
C354 C355 H35S 109.5 . . ?
H35R C355 H35S 109.5 . . ?
C354 C355 H35T 109.5 . . ?
H35R C355 H35T 109.5 . . ?
H35S C355 H35T 109.5 . . ?
C358 C357 N54 116.7(2) . . ?
C358 C357 H35A 108.1 . . ?
N54 C357 H35A 108.1 . . ?
C358 C357 H35B 108.1 . . ?
N54 C357 H35B 108.1 . . ?
H35A C357 H35B 107.3 . . ?
C359 C358 C357 111.6(3) . . ?
C359 C358 H35C 109.3 . . ?
C357 C358 H35C 109.3 . . ?
C359 C358 H35D 109.3 . . ?
C357 C358 H35D 109.3 . . ?
H35C C358 H35D 108.0 . . ?
C360 C359 C358 112.7(3) . . ?
C360 C359 H35E 109.0 . . ?
C358 C359 H35E 109.0 . . ?
C360 C359 H35F 109.0 . . ?
C358 C359 H35F 109.0 . . ?
H35E C359 H35F 107.8 . . ?
C359 C360 H36B 109.5 . . ?
C359 C360 H36C 109.5 . . ?
H36B C360 H36C 109.5 . . ?
C359 C360 H36D 109.5 . . ?
H36B C360 H36D 109.5 . . ?
H36C C360 H36D 109.5 . . ?
C362 C361 N54 116.0(3) . . ?
C362 C361 H36E 108.3 . . ?
N54 C361 H36E 108.3 . . ?
C362 C361 H36F 108.3 . . ?
N54 C361 H36F 108.3 . . ?
H36E C361 H36F 107.4 . . ?
C361 C362 C363 106.3(3) . . ?
C361 C362 H36G 110.5 . . ?
C363 C362 H36G 110.5 . . ?
C361 C362 H36H 110.5 . . ?
C363 C362 H36H 110.5 . . ?
H36G C362 H36H 108.7 . . ?
C364 C363 C362 112.0(4) . . ?
C364 C363 H36I 109.2 . . ?
C362 C363 H36I 109.2 . . ?
C364 C363 H36J 109.2 . . ?
C362 C363 H36J 109.2 . . ?
H36I C363 H36J 107.9 . . ?
C363 C364 H36K 109.5 . . ?
C363 C364 H36L 109.5 . . ?
H36K C364 H36L 109.5 . . ?
C363 C364 H36M 109.5 . . ?
H36K C364 H36M 109.5 . . ?
H36L C364 H36M 109.5 . . ?
C366 C365 N54 115.5(3) . . ?
C366 C365 H36N 108.4 . . ?
N54 C365 H36N 108.4 . . ?
C366 C365 H36O 108.4 . . ?
N54 C365 H36O 108.4 . . ?
H36N C365 H36O 107.5 . . ?
C367 C366 C365 111.3(3) . . ?
C367 C366 H36P 109.4 . . ?
C365 C366 H36P 109.4 . . ?
C367 C366 H36Q 109.4 . . ?
C365 C366 H36Q 109.4 . . ?
H36P C366 H36Q 108.0 . . ?
C368 C367 C366 116.2(3) . . ?
C368 C367 H36R 108.2 . . ?
C366 C367 H36R 108.2 . . ?
C368 C367 H36S 108.2 . . ?
C366 C367 H36S 108.2 . . ?
H36R C367 H36S 107.4 . . ?
C367 C368 H36T 109.5 . . ?
C367 C368 H36U 109.5 . . ?
H36T C368 H36U 109.5 . . ?
C367 C368 H36V 109.5 . . ?
H36T C368 H36V 109.5 . . ?
H36U C368 H36V 109.5 . . ?
N54 C369 C370 116.3(2) . . ?
N54 C369 H36W 108.2 . . ?
C370 C369 H36W 108.2 . . ?
N54 C369 H36X 108.2 . . ?
C370 C369 H36X 108.2 . . ?
H36W C369 H36X 107.4 . . ?
C371 C370 C369 108.7(3) . . ?
C371 C370 H37B 110.0 . . ?
C369 C370 H37B 110.0 . . ?
C371 C370 H37C 110.0 . . ?
C369 C370 H37C 110.0 . . ?
H37B C370 H37C 108.3 . . ?
C372 C371 C370 111.1(3) . . ?
C372 C371 H37D 109.4 . . ?
C370 C371 H37D 109.4 . . ?
C372 C371 H37E 109.4 . . ?
C370 C371 H37E 109.4 . . ?
H37D C371 H37E 108.0 . . ?
C371 C372 H37F 109.5 . . ?
C371 C372 H37G 109.5 . . ?
H37F C372 H37G 109.5 . . ?
C371 C372 H37H 109.5 . . ?
H37F C372 H37H 109.5 . . ?
H37G C372 H37H 109.5 . . ?
C374 C373 N55 119.0(6) . . ?
C374 C373 H37I 107.6 . . ?
N55 C373 H37I 107.6 . . ?
C374 C373 H37J 107.6 . . ?
N55 C373 H37J 107.6 . . ?
H37I C373 H37J 107.0 . . ?
C375 C374 C373 116.9(7) . . ?
C375 C374 H37K 108.1 . . ?
C373 C374 H37K 108.1 . . ?
C375 C374 H37L 108.1 . . ?
C373 C374 H37L 108.1 . . ?
H37K C374 H37L 107.3 . . ?
C374 C375 C376 110.6(7) . . ?
C374 C375 H37M 109.5 . . ?
C376 C375 H37M 109.5 . . ?
C374 C375 H37N 109.5 . . ?
C376 C375 H37N 109.5 . . ?
H37M C375 H37N 108.1 . . ?
C375 C376 H37O 109.5 . . ?
C375 C376 H37P 109.5 . . ?
H37O C376 H37P 109.5 . . ?
C375 C376 H37Q 109.5 . . ?
H37O C376 H37Q 109.5 . . ?
H37P C376 H37Q 109.5 . . ?
C378 C377 N55 114.8(5) . . ?
C378 C377 H37R 108.6 . . ?
N55 C377 H37R 108.6 . . ?
C378 C377 H37S 108.6 . . ?
N55 C377 H37S 108.6 . . ?
H37R C377 H37S 107.5 . . ?
C377 C378 C379 112.0(7) . . ?
C377 C378 H37T 109.2 . . ?
C379 C378 H37T 109.2 . . ?
C377 C378 H37U 109.2 . . ?
C379 C378 H37U 109.2 . . ?
H37T C378 H37U 107.9 . . ?
C378 C379 C380 121.8(7) . . ?
C378 C379 H37V 106.9 . . ?
C380 C379 H37V 106.9 . . ?
C378 C379 H37W 106.9 . . ?
C380 C379 H37W 106.9 . . ?
H37V C379 H37W 106.7 . . ?
C379 C380 H38D 109.5 . . ?
C379 C380 H38E 109.5 . . ?
H38D C380 H38E 109.5 . . ?
C379 C380 H38F 109.5 . . ?
H38D C380 H38F 109.5 . . ?
H38E C380 H38F 109.5 . . ?
C382 C381 N55 120.3(11) . . ?
C382 C381 H38G 107.3 . . ?
N55 C381 H38G 107.3 . . ?
C382 C381 H38H 107.3 . . ?
N55 C381 H38H 107.3 . . ?
H38G C381 H38H 106.9 . . ?
C381 C382 H38I 109.5 . . ?
C381 C382 H38J 109.5 . . ?
H38I C382 H38J 109.5 . . ?
C381 C382 H38K 109.5 . . ?
H38I C382 H38K 109.5 . . ?
H38J C382 H38K 109.5 . . ?
N55 C385 C386 118.1(7) . . ?
N55 C385 H38L 107.8 . . ?
C386 C385 H38L 107.8 . . ?
N55 C385 H38M 107.8 . . ?
C386 C385 H38M 107.8 . . ?
H38L C385 H38M 107.1 . . ?
C385 C386 C387 116.7(7) . . ?
C385 C386 H38N 108.1 . . ?
C387 C386 H38N 108.1 . . ?
C385 C386 H38O 108.1 . . ?
C387 C386 H38O 108.1 . . ?
H38N C386 H38O 107.3 . . ?
C386 C387 H38P 109.5 . . ?
C386 C387 H38Q 109.5 . . ?
H38P C387 H38Q 109.5 . . ?
C386 C387 H38R 109.5 . . ?
H38P C387 H38R 109.5 . . ?
H38Q C387 H38R 109.5 . . ?
N56 C389 C390 114.7(2) . . ?
N56 C389 H38B 108.6 . . ?
C390 C389 H38B 108.6 . . ?
N56 C389 H38C 108.6 . . ?
C390 C389 H38C 108.6 . . ?
H38B C389 H38C 107.6 . . ?
C391 C390 C389 109.7(3) . . ?
C391 C390 H39B 109.7 . . ?
C389 C390 H39B 109.7 . . ?
C391 C390 H39C 109.7 . . ?
C389 C390 H39C 109.7 . . ?
H39B C390 H39C 108.2 . . ?
C390 C391 C392 111.4(3) . . ?
C390 C391 H39D 109.3 . . ?
C392 C391 H39D 109.3 . . ?
C390 C391 H39E 109.3 . . ?
C392 C391 H39E 109.3 . . ?
H39D C391 H39E 108.0 . . ?
C391 C392 H39F 109.5 . . ?
C391 C392 H39G 109.5 . . ?
H39F C392 H39G 109.5 . . ?
C391 C392 H39H 109.5 . . ?
H39F C392 H39H 109.5 . . ?
H39G C392 H39H 109.5 . . ?
N56 C393 C394 117.2(2) . . ?
N56 C393 H39I 108.0 . . ?
C394 C393 H39I 108.0 . . ?
N56 C393 H39J 108.0 . . ?
C394 C393 H39J 108.0 . . ?
H39I C393 H39J 107.2 . . ?
C395 C394 C393 108.7(3) . . ?
C395 C394 H39K 109.9 . . ?
C393 C394 H39K 109.9 . . ?
C395 C394 H39L 109.9 . . ?
C393 C394 H39L 109.9 . . ?
H39K C394 H39L 108.3 . . ?
C396 C395 C394 113.7(3) . . ?
C396 C395 H39M 108.8 . . ?
C394 C395 H39M 108.8 . . ?
C396 C395 H39N 108.8 . . ?
C394 C395 H39N 108.8 . . ?
H39M C395 H39N 107.7 . . ?
C395 C396 H39O 109.5 . . ?
C395 C396 H39P 109.5 . . ?
H39O C396 H39P 109.5 . . ?
C395 C396 H39Q 109.5 . . ?
H39O C396 H39Q 109.5 . . ?
H39P C396 H39Q 109.5 . . ?
N56 C397 C398 116.2(3) . . ?
N56 C397 H39R 108.2 . . ?
C398 C397 H39R 108.2 . . ?
N56 C397 H39S 108.2 . . ?
C398 C397 H39S 108.2 . . ?
H39R C397 H39S 107.4 . . ?
C399 C398 C397 114.0(4) . . ?
C399 C398 H39T 108.7 . . ?
C397 C398 H39T 108.7 . . ?
C399 C398 H39U 108.7 . . ?
C397 C398 H39U 108.7 . . ?
H39T C398 H39U 107.6 . . ?
C400 C399 C398 113.7(6) . . ?
C400 C399 H39V 108.8 . . ?
C398 C399 H39V 108.8 . . ?
C400 C399 H39W 108.8 . . ?
C398 C399 H39W 108.8 . . ?
H39V C399 H39W 107.7 . . ?
C399 C400 H40A 109.5 . . ?
C399 C400 H40B 109.5 . . ?
H40A C400 H40B 109.5 . . ?
C399 C400 H40C 109.5 . . ?
H40A C400 H40C 109.5 . . ?
H40B C400 H40C 109.5 . . ?
C402 C401 N56 117.4(3) . . ?
C402 C401 H40D 108.0 . . ?
N56 C401 H40D 108.0 . . ?
C402 C401 H40E 108.0 . . ?
N56 C401 H40E 108.0 . . ?
H40D C401 H40E 107.2 . . ?
C403 C402 C401 110.7(3) . . ?
C403 C402 H40F 109.5 . . ?
C401 C402 H40F 109.5 . . ?
C403 C402 H40G 109.5 . . ?
C401 C402 H40G 109.5 . . ?
H40F C402 H40G 108.1 . . ?
C404 C403 C402 115.5(4) . . ?
C404 C403 H40H 108.4 . . ?
C402 C403 H40H 108.4 . . ?
C404 C403 H40I 108.4 . . ?
C402 C403 H40I 108.4 . . ?
H40H C403 H40I 107.5 . . ?
C403 C404 H40J 109.5 . . ?
C403 C404 H40K 109.5 . . ?
H40J C404 H40K 109.5 . . ?
C403 C404 H40L 109.5 . . ?
H40J C404 H40L 109.5 . . ?
H40K C404 H40L 109.5 . . ?
C406 C405 N57 115.1(3) . . ?
C406 C405 H40M 108.5 . . ?
N57 C405 H40M 108.5 . . ?
C406 C405 H40N 108.5 . . ?
N57 C405 H40N 108.5 . . ?
H40M C405 H40N 107.5 . . ?
C405 C406 C407 111.9(4) . . ?
C405 C406 H40O 109.2 . . ?
C407 C406 H40O 109.2 . . ?
C405 C406 H40P 109.2 . . ?
C407 C406 H40P 109.2 . . ?
H40O C406 H40P 107.9 . . ?
C406 C407 C408 112.9(4) . . ?
C406 C407 H40Q 109.0 . . ?
C408 C407 H40Q 109.0 . . ?
C406 C407 H40R 109.0 . . ?
C408 C407 H40R 109.0 . . ?
H40Q C407 H40R 107.8 . . ?
C407 C408 H40S 109.5 . . ?
C407 C408 H40T 109.5 . . ?
H40S C408 H40T 109.5 . . ?
C407 C408 H40U 109.5 . . ?
H40S C408 H40U 109.5 . . ?
H40T C408 H40U 109.5 . . ?
C410 C409 N57 115.4(3) . . ?
C410 C409 H40V 108.4 . . ?
N57 C409 H40V 108.4 . . ?
C410 C409 H40W 108.4 . . ?
N57 C409 H40W 108.4 . . ?
H40V C409 H40W 107.5 . . ?
C409 C410 C411 110.9(4) . . ?
C409 C410 H41A 109.5 . . ?
C411 C410 H41A 109.5 . . ?
C409 C410 H41B 109.5 . . ?
C411 C410 H41B 109.5 . . ?
H41A C410 H41B 108.1 . . ?
C412 C411 C410 113.9(5) . . ?
C412 C411 H41C 108.8 . . ?
C410 C411 H41C 108.8 . . ?
C412 C411 H41D 108.8 . . ?
C410 C411 H41D 108.8 . . ?
H41C C411 H41D 107.7 . . ?
C411 C412 H41E 109.5 . . ?
C411 C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C411 C412 H41G 109.5 . . ?
H41E C412 H41G 109.5 . . ?
H41F C412 H41G 109.5 . . ?
C414 C413 N57 115.1(3) . . ?
C414 C413 H41H 108.5 . . ?
N57 C413 H41H 108.5 . . ?
C414 C413 H41I 108.5 . . ?
N57 C413 H41I 108.5 . . ?
H41H C413 H41I 107.5 . . ?
C413 C414 C415 110.3(4) . . ?
C413 C414 H41J 109.6 . . ?
C415 C414 H41J 109.6 . . ?
C413 C414 H41K 109.6 . . ?
C415 C414 H41K 109.6 . . ?
H41J C414 H41K 108.1 . . ?
C414 C415 C416 108.3(5) . . ?
C414 C415 H41L 110.0 . . ?
C416 C415 H41L 110.0 . . ?
C414 C415 H41M 110.0 . . ?
C416 C415 H41M 110.0 . . ?
H41L C415 H41M 108.4 . . ?
C415 C416 H41N 109.5 . . ?
C415 C416 H41O 109.5 . . ?
H41N C416 H41O 109.5 . . ?
C415 C416 H41P 109.5 . . ?
H41N C416 H41P 109.5 . . ?
H41O C416 H41P 109.5 . . ?
C418 C417 N57 116.1(3) . . ?
C418 C417 H41Q 108.3 . . ?
N57 C417 H41Q 108.3 . . ?
C418 C417 H41R 108.3 . . ?
N57 C417 H41R 108.3 . . ?
H41Q C417 H41R 107.4 . . ?
C419 C418 C417 116.3(5) . . ?
C419 C418 H41S 108.2 . . ?
C417 C418 H41S 108.2 . . ?
C419 C418 H41T 108.2 . . ?
C417 C418 H41T 108.2 . . ?
H41S C418 H41T 107.4 . . ?
C418 C419 C420 120.6(8) . . ?
C418 C419 H41U 107.2 . . ?
C420 C419 H41U 107.2 . . ?
C418 C419 H41V 107.2 . . ?
C420 C419 H41V 107.2 . . ?
H41U C419 H41V 106.8 . . ?
C419 C420 H42A 109.5 . . ?
C419 C420 H42B 109.5 . . ?
H42A C420 H42B 109.5 . . ?
C419 C420 H42C 109.5 . . ?
H42A C420 H42C 109.5 . . ?
H42B C420 H42C 109.5 . . ?
C422 C421 N58 115.8(2) . . ?
C422 C421 H42D 108.3 . . ?
N58 C421 H42D 108.3 . . ?
C422 C421 H42E 108.3 . . ?
N58 C421 H42E 108.3 . . ?
H42D C421 H42E 107.4 . . ?
C421 C422 C423 110.3(2) . . ?
C421 C422 H42F 109.6 . . ?
C423 C422 H42F 109.6 . . ?
C421 C422 H42G 109.6 . . ?
C423 C422 H42G 109.6 . . ?
H42F C422 H42G 108.1 . . ?
C424 C423 C422 113.4(3) . . ?
C424 C423 H42H 108.9 . . ?
C422 C423 H42H 108.9 . . ?
C424 C423 H42I 108.9 . . ?
C422 C423 H42I 108.9 . . ?
H42H C423 H42I 107.7 . . ?
C423 C424 H42J 109.5 . . ?
C423 C424 H42K 109.5 . . ?
H42J C424 H42K 109.5 . . ?
C423 C424 H42L 109.5 . . ?
H42J C424 H42L 109.5 . . ?
H42K C424 H42L 109.5 . . ?
N58 C425 C426 115.8(3) . . ?
N58 C425 H42M 108.3 . . ?
C426 C425 H42M 108.3 . . ?
N58 C425 H42N 108.3 . . ?
C426 C425 H42N 108.3 . . ?
H42M C425 H42N 107.4 . . ?
C427 C426 C425 112.8(4) . . ?
C427 C426 H42O 109.0 . . ?
C425 C426 H42O 109.0 . . ?
C427 C426 H42P 109.0 . . ?
C425 C426 H42P 109.0 . . ?
H42O C426 H42P 107.8 . . ?
C426 C427 C428 116.6(5) . . ?
C426 C427 H42Q 108.1 . . ?
C428 C427 H42Q 108.1 . . ?
C426 C427 H42R 108.1 . . ?
C428 C427 H42R 108.1 . . ?
H42Q C427 H42R 107.3 . . ?
C427 C428 H42S 109.5 . . ?
C427 C428 H42T 109.5 . . ?
H42S C428 H42T 109.5 . . ?
C427 C428 H42U 109.5 . . ?
H42S C428 H42U 109.5 . . ?
H42T C428 H42U 109.5 . . ?
C430 C429 N58 115.8(2) . . ?
C430 C429 H42V 108.3 . . ?
N58 C429 H42V 108.3 . . ?
C430 C429 H42W 108.3 . . ?
N58 C429 H42W 108.3 . . ?
H42V C429 H42W 107.4 . . ?
C429 C430 C431 109.8(3) . . ?
C429 C430 H43B 109.7 . . ?
C431 C430 H43B 109.7 . . ?
C429 C430 H43C 109.7 . . ?
C431 C430 H43C 109.7 . . ?
H43B C430 H43C 108.2 . . ?
C432 C431 C430 113.9(3) . . ?
C432 C431 H43D 108.8 . . ?
C430 C431 H43D 108.8 . . ?
C432 C431 H43E 108.8 . . ?
C430 C431 H43E 108.8 . . ?
H43D C431 H43E 107.7 . . ?
C431 C432 H43F 109.5 . . ?
C431 C432 H43G 109.5 . . ?
H43F C432 H43G 109.5 . . ?
C431 C432 H43H 109.5 . . ?
H43F C432 H43H 109.5 . . ?
H43G C432 H43H 109.5 . . ?
C434 C433 N58 116.6(2) . . ?
C434 C433 H43I 108.2 . . ?
N58 C433 H43I 108.2 . . ?
C434 C433 H43J 108.2 . . ?
N58 C433 H43J 108.2 . . ?
H43I C433 H43J 107.3 . . ?
C433 C434 C435 110.0(3) . . ?
C433 C434 H43K 109.7 . . ?
C435 C434 H43K 109.7 . . ?
C433 C434 H43L 109.7 . . ?
C435 C434 H43L 109.7 . . ?
H43K C434 H43L 108.2 . . ?
C436 C435 C434 112.1(3) . . ?
C436 C435 H43M 109.2 . . ?
C434 C435 H43M 109.2 . . ?
C436 C435 H43N 109.2 . . ?
C434 C435 H43N 109.2 . . ?
H43M C435 H43N 107.9 . . ?
C435 C436 H43O 109.5 . . ?
C435 C436 H43P 109.5 . . ?
H43O C436 H43P 109.5 . . ?
C435 C436 H43Q 109.5 . . ?
H43O C436 H43Q 109.5 . . ?
H43P C436 H43Q 109.5 . . ?
N59 C437 C438 116.5(7) . . ?
N59 C437 C441 46.3(6) . . ?
C438 C437 C441 91.8(8) . . ?
N59 C437 H43R 108.2 . . ?
C438 C437 H43R 108.2 . . ?
C441 C437 H43R 153.8 . . ?
N59 C437 H43S 108.2 . . ?
C438 C437 H43S 108.2 . . ?
C441 C437 H43S 81.1 . . ?
H43R C437 H43S 107.3 . . ?
C439 C438 C437 107.2(8) . . ?
C438 C439 H43T 109.5 . . ?
C438 C439 H43U 109.5 . . ?
H43T C439 H43U 109.5 . . ?
C438 C439 H43V 109.5 . . ?
H43T C439 H43V 109.5 . . ?
H43U C439 H43V 109.5 . . ?
N59 C441 C442 133.6(17) . . ?
N59 C441 C437 47.0(8) . . ?
C442 C441 C437 119.1(14) . . ?
N59 C441 H44B 103.8 . . ?
C442 C441 H44B 103.8 . . ?
C437 C441 H44B 137.0 . . ?
N59 C441 H44C 103.8 . . ?
C442 C441 H44C 103.8 . . ?
C437 C441 H44C 64.4 . . ?
H44B C441 H44C 105.4 . . ?
C443 C442 C441 136.0(15) . . ?
C443 C442 H44D 103.2 . . ?
C441 C442 H44D 103.2 . . ?
C443 C442 H44E 103.2 . . ?
C441 C442 H44E 103.2 . . ?
H44D C442 H44E 105.1 . . ?
C442 C443 H44F 109.5 . . ?
C442 C443 H44G 109.5 . . ?
H44F C443 H44G 109.5 . . ?
C442 C443 H44H 109.5 . . ?
H44F C443 H44H 109.5 . . ?
H44G C443 H44H 109.5 . . ?
C446 C445 N59 131.3(7) . . ?
C446 C445 H44I 104.4 . . ?
N59 C445 H44I 104.4 . . ?
C446 C445 H44J 104.4 . . ?
N59 C445 H44J 104.4 . . ?
H44I C445 H44J 105.6 . . ?
C447 C446 C445 119.2(8) . . ?
C447 C446 H44K 107.5 . . ?
C445 C446 H44K 107.5 . . ?
C447 C446 H44L 107.5 . . ?
C445 C446 H44L 107.5 . . ?
H44K C446 H44L 107.0 . . ?
C446 C447 H44M 109.5 . . ?
C446 C447 H44N 109.5 . . ?
H44M C447 H44N 109.5 . . ?
C446 C447 H44O 109.5 . . ?
H44M C447 H44O 109.5 . . ?
H44N C447 H44O 109.5 . . ?
N60 C453 C454 118.2(3) . . ?
N60 C453 H45A 107.8 . . ?
C454 C453 H45A 107.8 . . ?
N60 C453 H45B 107.8 . . ?
C454 C453 H45B 107.8 . . ?
H45A C453 H45B 107.1 . . ?
C453 C454 C455 112.8(4) . . ?
C453 C454 H45C 109.0 . . ?
C455 C454 H45C 109.0 . . ?
C453 C454 H45D 109.0 . . ?
C455 C454 H45D 109.0 . . ?
H45C C454 H45D 107.8 . . ?
C454 C455 C456 111.3(4) . . ?
C454 C455 H45E 109.4 . . ?
C456 C455 H45E 109.4 . . ?
C454 C455 H45F 109.4 . . ?
C456 C455 H45F 109.4 . . ?
H45E C455 H45F 108.0 . . ?
C455 C456 H45G 109.5 . . ?
C455 C456 H45H 109.5 . . ?
H45G C456 H45H 109.5 . . ?
C455 C456 H45I 109.5 . . ?
H45G C456 H45I 109.5 . . ?
H45H C456 H45I 109.5 . . ?
C458 C457 N60 124.1(5) . . ?
C458 C457 H45J 106.3 . . ?
N60 C457 H45J 106.3 . . ?
C458 C457 H45K 106.3 . . ?
N60 C457 H45K 106.3 . . ?
H45J C457 H45K 106.4 . . ?
C457 C458 C459 119.7(5) . . ?
C457 C458 H45L 107.4 . . ?
C459 C458 H45L 107.4 . . ?
C457 C458 H45M 107.4 . . ?
C459 C458 H45M 107.4 . . ?
H45L C458 H45M 106.9 . . ?
C460 C459 C458 113.2(6) . . ?
C460 C459 H45N 108.9 . . ?
C458 C459 H45N 108.9 . . ?
C460 C459 H45O 108.9 . . ?
C458 C459 H45O 108.9 . . ?
H45N C459 H45O 107.7 . . ?
C459 C460 H46B 109.5 . . ?
C459 C460 H46C 109.5 . . ?
H46B C460 H46C 109.5 . . ?
C459 C460 H46D 109.5 . . ?
H46B C460 H46D 109.5 . . ?
H46C C460 H46D 109.5 . . ?
C462 C461 N60 117.0(4) . . ?
C462 C461 H46E 108.0 . . ?
N60 C461 H46E 108.0 . . ?
C462 C461 H46F 108.0 . . ?
N60 C461 H46F 108.0 . . ?
H46E C461 H46F 107.3 . . ?
C463 C462 C461 112.9(6) . . ?
C463 C462 H46G 109.0 . . ?
C461 C462 H46G 109.0 . . ?
C463 C462 H46H 109.0 . . ?
C461 C462 H46H 109.0 . . ?
H46G C462 H46H 107.8 . . ?
C462 C463 C464 123.1(8) . . ?
C462 C463 H46I 106.6 . . ?
C464 C463 H46I 106.6 . . ?
C462 C463 H46J 106.6 . . ?
C464 C463 H46J 106.6 . . ?
H46I C463 H46J 106.5 . . ?
C463 C464 H46K 109.5 . . ?
C463 C464 H46L 109.5 . . ?
H46K C464 H46L 109.5 . . ?
C463 C464 H46M 109.5 . . ?
H46K C464 H46M 109.5 . . ?
H46L C464 H46M 109.5 . . ?
N60 C465 C466 115.6(4) . . ?
N60 C465 H46N 108.4 . . ?
C466 C465 H46N 108.4 . . ?
N60 C465 H46O 108.4 . . ?
C466 C465 H46O 108.4 . . ?
H46N C465 H46O 107.4 . . ?
C465 C466 C467 108.7(4) . . ?
C465 C466 H46P 109.9 . . ?
C467 C466 H46P 109.9 . . ?
C465 C466 H46Q 109.9 . . ?
C467 C466 H46Q 109.9 . . ?
H46P C466 H46Q 108.3 . . ?
C468 C467 C466 115.0(6) . . ?
C468 C467 H46R 108.5 . . ?
C466 C467 H46R 108.5 . . ?
C468 C467 H46S 108.5 . . ?
C466 C467 H46S 108.5 . . ?
H46R C467 H46S 107.5 . . ?
C467 C468 H46T 109.5 . . ?
C467 C468 H46U 109.5 . . ?
H46T C468 H46U 109.5 . . ?
C467 C468 H46V 109.5 . . ?
H46T C468 H46V 109.5 . . ?
H46U C468 H46V 109.5 . . ?
O43 C469 C470 139.8(6) . . ?
O43 C469 C471 103.8(6) . . ?
C470 C469 C471 116.2(5) . . ?
C469 C470 H47E 109.5 . . ?
C469 C470 H47F 109.5 . . ?
H47E C470 H47F 109.5 . . ?
C469 C470 H47G 109.5 . . ?
H47E C470 H47G 109.5 . . ?
H47F C470 H47G 109.5 . . ?
C469 C471 H47H 109.5 . . ?
C469 C471 H47I 109.5 . . ?
H47H C471 H47I 109.5 . . ?
C469 C471 H47J 109.5 . . ?
H47H C471 H47J 109.5 . . ?
H47I C471 H47J 109.5 . . ?
N59 C472 H47B 109.5 . . ?
N59 C472 H47C 109.5 . . ?
H47B C472 H47C 109.5 . . ?
N59 C472 H47D 109.5 . . ?
H47B C472 H47D 109.5 . . ?
H47C C472 H47D 109.5 . . ?
C13 N1 C10 125.1(2) . . ?
C13 N1 H1A 117.5 . . ?
C10 N1 H1A 117.5 . . ?
C13 N2 C14 125.6(2) . . ?
C13 N2 H2 117.2 . . ?
C14 N2 H2 117.2 . . ?
C20 N3 C19 125.3(2) . . ?
C20 N3 H3A 117.4 . . ?
C19 N3 H3A 117.4 . . ?
C20 N4 C21 124.5(3) . . ?
C20 N4 H4 117.7 . . ?
C21 N4 H4 117.7 . . ?
C34 N5 C31 126.5(2) . . ?
C34 N5 H5A 116.7 . . ?
C31 N5 H5A 116.7 . . ?
C34 N6 C35 126.7(2) . . ?
C34 N6 H6 116.6 . . ?
C35 N6 H6 116.6 . . ?
C41 N7 C40 125.3(2) . . ?
C41 N7 H7 117.4 . . ?
C40 N7 H7 117.4 . . ?
C41 N8 C42 120.9(2) . . ?
C41 N8 H8A 119.6 . . ?
C42 N8 H8A 119.6 . . ?
C55 N9 C52 125.4(2) . . ?
C55 N9 H9A 117.3 . . ?
C52 N9 H9A 117.3 . . ?
C55 N10 C56 128.0(2) . . ?
C55 N10 H10 116.0 . . ?
C56 N10 H10 116.0 . . ?
C62 N11 C61 124.3(2) . . ?
C62 N11 H11A 117.9 . . ?
C61 N11 H11A 117.9 . . ?
C62 N12 C63 126.5(2) . . ?
C62 N12 H12A 116.7 . . ?
C63 N12 H12A 116.7 . . ?
C124 N13 C121 126.5(2) . . ?
C124 N13 H13 116.7 . . ?
C121 N13 H13 116.7 . . ?
C124 N14 C125 126.5(2) . . ?
C124 N14 H14 116.7 . . ?
C125 N14 H14 116.7 . . ?
C131 N15 C130 125.9(2) . . ?
C131 N15 H15A 117.0 . . ?
C130 N15 H15A 117.0 . . ?
C131 N16 C132 125.3(2) . . ?
C131 N16 H16A 117.3 . . ?
C132 N16 H16A 117.3 . . ?
C100 N17 C103 123.9(2) . . ?
C100 N17 H17A 118.1 . . ?
C103 N17 H17A 118.1 . . ?
C103 N18 C104 127.7(2) . . ?
C103 N18 H18A 116.1 . . ?
C104 N18 H18A 116.1 . . ?
C110 N19 C109 124.7(3) . . ?
C110 N19 H19 117.6 . . ?
C109 N19 H19 117.6 . . ?
C110 N20 C111 125.3(3) . . ?
C110 N20 H20 117.3 . . ?
C111 N20 H20 117.3 . . ?
C82 N21 C79 125.3(2) . . ?
C82 N21 H21 117.3 . . ?
C79 N21 H21 117.3 . . ?
C82 N22 C83 125.8(2) . . ?
C82 N22 H22A 117.1 . . ?
C83 N22 H22A 117.1 . . ?
C89 N23 C88 126.2(2) . . ?
C89 N23 H23A 116.9 . . ?
C88 N23 H23A 116.9 . . ?
C89 N24 C90 124.1(2) . . ?
C89 N24 H24 117.9 . . ?
C90 N24 H24 117.9 . . ?
C172 N25 C169 126.0(2) . . ?
C172 N25 H25A 117.0 . . ?
C169 N25 H25A 117.0 . . ?
C172 N26 C173 127.3(2) . . ?
C172 N26 H26A 116.4 . . ?
C173 N26 H26A 116.4 . . ?
C179 N27 C178 124.9(2) . . ?
C179 N27 H27 117.6 . . ?
C178 N27 H27 117.6 . . ?
C179 N28 C180 124.7(2) . . ?
C179 N28 H28 117.7 . . ?
C180 N28 H28 117.7 . . ?
C193 N29 C190 122.85(19) . . ?
C193 N29 H29A 118.6 . . ?
C190 N29 H29A 118.6 . . ?
C193 N30 C194 125.2(2) . . ?
C193 N30 H30A 117.4 . . ?
C194 N30 H30A 117.4 . . ?
C200 N31 C199 126.1(2) . . ?
C200 N31 H31 117.0 . . ?
C199 N31 H31 117.0 . . ?
C200 N32 C201 129.4(2) . . ?
C200 N32 H32A 115.3 . . ?
C201 N32 H32A 115.3 . . ?
C151 N33 C148 123.8(2) . . ?
C151 N33 H33A 118.1 . . ?
C148 N33 H33A 118.1 . . ?
C152 N34 C151 125.9(2) . . ?
C152 N34 H34 117.1 . . ?
C151 N34 H34 117.1 . . ?
C158 N35 C157 126.2(2) . . ?
C158 N35 H35 116.9 . . ?
C157 N35 H35 116.9 . . ?
C158 N36 C159 125.2(2) . . ?
C158 N36 H36A 117.4 . . ?
C159 N36 H36A 117.4 . . ?
C241 N37 C238 122.6(2) . . ?
C241 N37 H37A 118.7 . . ?
C238 N37 H37A 118.7 . . ?
C241 N38 C242 124.5(2) . . ?
C241 N38 H38A 117.7 . . ?
C242 N38 H38A 117.7 . . ?
C248 N39 C247 126.5(2) . . ?
C248 N39 H39A 116.8 . . ?
C247 N39 H39A 116.8 . . ?
C248 N40 C249 128.2(3) . . ?
C248 N40 H40 115.9 . . ?
C249 N40 H40 115.9 . . ?
C262 N41 C259 125.2(2) . . ?
C262 N41 H41 117.4 . . ?
C259 N41 H41 117.4 . . ?
C262 N42 C263 127.2(2) . . ?
C262 N42 H42 116.4 . . ?
C263 N42 H42 116.4 . . ?
C269 N43 C268 125.2(2) . . ?
C269 N43 H43A 117.4 . . ?
C268 N43 H43A 117.4 . . ?
C269 N44 C270 128.0(3) . . ?
C269 N44 H44A 116.0 . . ?
C270 N44 H44A 116.0 . . ?
C220 N45 C217 125.4(2) . . ?
C220 N45 H45 117.3 . . ?
C217 N45 H45 117.3 . . ?
C220 N46 C221 128.2(2) . . ?
C220 N46 H46A 115.9 . . ?
C221 N46 H46A 115.9 . . ?
C227 N47 C226 122.5(3) . . ?
C227 N47 H47A 118.8 . . ?
C226 N47 H47A 118.8 . . ?
C227 N48 C228 125.3(4) . . ?
C227 N48 H48 117.3 . . ?
C228 N48 H48 117.3 . . ?
C281 N49 C285 112.1(3) . . ?
C281 N49 C277 112.1(3) . . ?
C285 N49 C277 107.5(3) . . ?
C281 N49 C289 105.2(3) . . ?
C285 N49 C289 109.6(3) . . ?
C277 N49 C289 110.4(3) . . ?
C293 N50 C297 111.7(3) . . ?
C293 N50 C301 106.2(3) . . ?
C297 N50 C301 108.2(3) . . ?
C293 N50 C305 110.1(3) . . ?
C297 N50 C305 110.7(3) . . ?
C301 N50 C305 109.8(3) . . ?
C317 N51 C321 110.9(4) . . ?
C317 N51 C309 107.3(3) . . ?
C321 N51 C309 110.2(3) . . ?
C317 N51 C313 110.5(3) . . ?
C321 N51 C313 110.4(3) . . ?
C309 N51 C313 107.5(3) . . ?
C325 N52 C337 108.2(3) . . ?
C325 N52 C333 108.9(3) . . ?
C337 N52 C333 110.8(4) . . ?
C325 N52 C329 109.8(3) . . ?
C337 N52 C329 109.1(3) . . ?
C333 N52 C329 110.0(3) . . ?
C349 N53 C341 107.4(3) . . ?
C349 N53 C345 111.7(3) . . ?
C341 N53 C345 110.7(3) . . ?
C349 N53 C353 109.9(3) . . ?
C341 N53 C353 111.0(3) . . ?
C345 N53 C353 106.2(2) . . ?
C357 N54 C361 111.9(2) . . ?
C357 N54 C369 108.4(2) . . ?
C361 N54 C369 108.6(2) . . ?
C357 N54 C365 108.4(2) . . ?
C361 N54 C365 108.6(2) . . ?
C369 N54 C365 111.0(2) . . ?
C385 N55 C381 111.2(6) . . ?
C385 N55 C373 112.6(6) . . ?
C381 N55 C373 112.5(5) . . ?
C385 N55 C377 104.5(6) . . ?
C381 N55 C377 108.9(5) . . ?
C373 N55 C377 106.6(5) . . ?
C397 N56 C393 110.9(2) . . ?
C397 N56 C401 112.1(2) . . ?
C393 N56 C401 105.8(2) . . ?
C397 N56 C389 105.9(2) . . ?
C393 N56 C389 111.6(2) . . ?
C401 N56 C389 110.6(2) . . ?
C405 N57 C409 111.3(3) . . ?
C405 N57 C413 107.1(3) . . ?
C409 N57 C413 111.2(3) . . ?
C405 N57 C417 111.0(4) . . ?
C409 N57 C417 107.2(3) . . ?
C413 N57 C417 108.9(3) . . ?
C425 N58 C433 107.1(2) . . ?
C425 N58 C429 111.5(2) . . ?
C433 N58 C429 111.2(2) . . ?
C425 N58 C421 111.3(2) . . ?
C433 N58 C421 111.0(2) . . ?
C429 N58 C421 104.8(2) . . ?
C441 N59 C437 86.7(10) . . ?
C441 N59 C445 120.3(11) . . ?
C437 N59 C445 106.6(8) . . ?
C441 N59 C472 115.3(13) . . ?
C437 N59 C472 109.8(8) . . ?
C445 N59 C472 113.7(9) . . ?
C465 N60 C453 111.7(3) . . ?
C465 N60 C461 111.3(3) . . ?
C453 N60 C461 106.7(3) . . ?
C465 N60 C457 108.6(3) . . ?
C453 N60 C457 111.6(3) . . ?
C461 N60 C457 106.8(3) . . ?
O27 P1 O26 109.22(10) . . ?
O27 P1 O28 109.55(10) . . ?
O26 P1 O28 109.71(10) . . ?
O27 P1 O25 109.83(10) . . ?
O26 P1 O25 109.20(10) . . ?
O28 P1 O25 109.31(10) . . ?
O30 P2 O31 109.11(9) . . ?
O30 P2 O32 109.55(9) . . ?
O31 P2 O32 109.55(9) . . ?
O30 P2 O29 108.84(9) . . ?
O31 P2 O29 110.04(9) . . ?
O32 P2 O29 109.74(9) . . ?
O35 P3 O34 109.84(10) . . ?
O35 P3 O33 109.73(10) . . ?
O34 P3 O33 109.86(10) . . ?
O35 P3 O36 108.57(10) . . ?
O34 P3 O36 109.49(9) . . ?
O33 P3 O36 109.33(9) . . ?
O40 P4 O37 109.84(10) . . ?
O40 P4 O38 109.60(10) . . ?
O37 P4 O38 109.34(10) . . ?
O40 P4 O39 110.22(10) . . ?
O37 P4 O39 108.71(10) . . ?
O38 P4 O39 109.11(10) . . ?
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 C6 1.386(4) . ?
C1 C2 1.396(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(4) . ?
C2 C49 1.478(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(4) . ?
C4 C28 1.496(4) . ?
C5 C6 1.430(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.467(4) . ?
C7 C12 1.379(4) . ?
C7 C8 1.417(4) . ?
C8 C9 1.370(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(4) . ?
C10 N1 1.410(3) . ?
C11 C12 1.359(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O1 1.231(3) . ?
C13 N2 1.366(3) . ?
C13 N1 1.376(3) . ?
C14 C15 1.386(4) . ?
C14 C19 1.414(4) . ?
C14 N2 1.426(3) . ?
C15 C16 1.400(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.338(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(4) . ?
C18 H18 0.9500 . ?
C19 N3 1.378(4) . ?
C20 O2 1.225(4) . ?
C20 N3 1.359(4) . ?
C20 N4 1.371(4) . ?
C21 C22 1.354(5) . ?
C21 N4 1.392(4) . ?
C21 C26 1.392(5) . ?
C22 C23 1.363(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.355(7) . ?
C24 C27 1.495(6) . ?
C25 C26 1.411(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.388(4) . ?
C28 C33 1.405(4) . ?
C29 C30 1.394(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(4) . ?
C31 N5 1.411(3) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 O3 1.230(3) . ?
C34 N5 1.371(3) . ?
C34 N6 1.375(3) . ?
C35 C36 1.401(4) . ?
C35 N6 1.405(3) . ?
C35 C40 1.407(4) . ?
C36 C37 1.407(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C40 N7 1.413(3) . ?
C41 O4 1.240(4) . ?
C41 N7 1.364(4) . ?
C41 N8 1.367(4) . ?
C42 C47 1.374(6) . ?
C42 C43 1.401(5) . ?
C42 N8 1.417(4) . ?
C43 C44 1.411(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.347(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(7) . ?
C45 C48 1.543(8) . ?
C46 C47 1.414(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.381(4) . ?
C49 C54 1.409(4) . ?
C50 C51 1.383(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(3) . ?
C52 N9 1.404(3) . ?
C53 C54 1.377(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 O5 1.236(3) . ?
C55 N9 1.362(3) . ?
C55 N10 1.367(3) . ?
C56 C61 1.384(4) . ?
C56 N10 1.392(3) . ?
C56 C57 1.408(4) . ?
C57 C58 1.357(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.360(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(4) . ?
C60 H60 0.9500 . ?
C61 N11 1.422(4) . ?
C62 O6 1.246(4) . ?
C62 N11 1.367(4) . ?
C62 N12 1.373(4) . ?
C63 C64 1.378(4) . ?
C63 N12 1.394(3) . ?
C63 C68 1.406(4) . ?
C64 C65 1.385(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.410(5) . ?
C66 C69 1.486(5) . ?
C67 C68 1.354(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.397(3) . ?
C70 C75 1.402(4) . ?
C70 C76 1.489(3) . ?
C71 C72 1.392(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.403(3) . ?
C72 C118 1.488(3) . ?
C73 C74 1.394(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.408(3) . ?
C74 C97 1.492(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.389(4) . ?
C76 C81 1.401(4) . ?
C77 C78 1.384(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.387(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.381(4) . ?
C79 N21 1.410(3) . ?
C80 C81 1.384(4) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 O11 1.232(3) . ?
C82 N22 1.373(3) . ?
C82 N21 1.382(3) . ?
C83 C88 1.388(4) . ?
C83 C84 1.411(5) . ?
C83 N22 1.425(4) . ?
C84 C85 1.393(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.370(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.379(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.415(4) . ?
C87 H87 0.9500 . ?
C88 N23 1.417(4) . ?
C89 O12 1.240(3) . ?
C89 N24 1.363(4) . ?
C89 N23 1.380(4) . ?
C90 C91 1.372(5) . ?
C90 C95 1.384(5) . ?
C90 N24 1.413(4) . ?
C91 C92 1.378(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.433(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.401(5) . ?
C93 C96 1.482(6) . ?
C94 C95 1.374(6) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C102 1.382(4) . ?
C97 C98 1.390(4) . ?
C98 C99 1.383(4) . ?
C98 H98 0.9500 . ?
C99 C100 1.390(4) . ?
C99 H99 0.9500 . ?
C100 N17 1.390(3) . ?
C100 C101 1.395(4) . ?
C101 C102 1.396(4) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 O9 1.237(4) . ?
C103 N18 1.353(4) . ?
C103 N17 1.392(4) . ?
C104 C105 1.393(4) . ?
C104 C109 1.398(4) . ?
C104 N18 1.404(4) . ?
C105 C106 1.377(5) . ?
C105 H105 0.9500 . ?
C106 C107 1.351(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.401(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.390(5) . ?
C108 H108 0.9500 . ?
C109 N19 1.423(4) . ?
C110 O10 1.245(4) . ?
C110 N19 1.347(4) . ?
C110 N20 1.364(4) . ?
C111 C112 1.351(5) . ?
C111 C116 1.361(5) . ?
C111 N20 1.383(4) . ?
C112 C113 1.382(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.360(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.340(5) . ?
C114 C117 1.509(5) . ?
C115 C116 1.367(5) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C118 C119 1.377(4) . ?
C118 C123 1.394(4) . ?
C119 C120 1.395(4) . ?
C119 H119 0.9500 . ?
C120 C121 1.398(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.382(4) . ?
C121 N13 1.392(3) . ?
C122 C123 1.389(4) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 O7 1.219(4) . ?
C124 N14 1.372(4) . ?
C124 N13 1.381(3) . ?
C125 C126 1.390(4) . ?
C125 N14 1.410(3) . ?
C125 C130 1.410(4) . ?
C126 C127 1.394(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.374(4) . ?
C127 H127 0.9500 . ?
C128 C129 1.373(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.399(3) . ?
C129 H129 0.9500 . ?
C130 N15 1.415(3) . ?
C131 O8 1.227(3) . ?
C131 N15 1.372(3) . ?
C131 N16 1.372(3) . ?
C132 C133 1.376(4) . ?
C132 N16 1.401(3) . ?
C132 C137 1.404(4) . ?
C133 C134 1.414(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.364(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.369(5) . ?
C135 C138 1.507(5) . ?
C136 C137 1.385(5) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C139 C140 1.372(4) . ?
C139 C144 1.411(4) . ?
C139 H139 0.9500 . ?
C140 C141 1.403(4) . ?
C140 C145 1.484(4) . ?
C141 C142 1.400(4) . ?
C141 H141 0.9500 . ?
C142 C143 1.375(4) . ?
C142 C187 1.488(4) . ?
C143 C144 1.392(4) . ?
C143 H143 0.9500 . ?
C144 C166 1.497(4) . ?
C145 C146 1.385(4) . ?
C145 C150 1.389(4) . ?
C146 C147 1.403(4) . ?
C146 H146 0.9500 . ?
C147 C148 1.377(3) . ?
C147 H147 0.9500 . ?
C148 C149 1.368(4) . ?
C148 N33 1.419(3) . ?
C149 C150 1.395(4) . ?
C149 H149 0.9500 . ?
C150 H150 0.9500 . ?
C151 O17 1.220(3) . ?
C151 N33 1.362(3) . ?
C151 N34 1.406(3) . ?
C152 C153 1.396(3) . ?
C152 N34 1.397(3) . ?
C152 C157 1.418(4) . ?
C153 C154 1.384(4) . ?
C153 H153 0.9500 . ?
C154 C155 1.384(5) . ?
C154 H154 0.9500 . ?
C155 C156 1.367(4) . ?
C155 H155 0.9500 . ?
C156 C157 1.389(4) . ?
C156 H156 0.9500 . ?
C157 N35 1.398(3) . ?
C158 O18 1.239(3) . ?
C158 N36 1.349(3) . ?
C158 N35 1.388(3) . ?
C159 C160 1.372(5) . ?
C159 N36 1.402(4) . ?
C159 C164 1.408(4) . ?
C160 C161 1.402(5) . ?
C160 H160 0.9500 . ?
C161 C162 1.365(5) . ?
C161 H161 0.9500 . ?
C162 C163 1.382(5) . ?
C162 C165 1.515(5) . ?
C163 C164 1.389(5) . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
C165 H16B 0.9800 . ?
C165 H16C 0.9800 . ?
C165 H16D 0.9800 . ?
C166 C171 1.384(4) . ?
C166 C167 1.395(4) . ?
C167 C168 1.373(4) . ?
C167 H167 0.9500 . ?
C168 C169 1.414(3) . ?
C168 H168 0.9500 . ?
C169 N25 1.391(3) . ?
C169 C170 1.396(3) . ?
C170 C171 1.382(3) . ?
C170 H170 0.9500 . ?
C171 H171 0.9500 . ?
C172 O13 1.235(3) . ?
C172 N25 1.362(3) . ?
C172 N26 1.368(3) . ?
C173 C178 1.385(4) . ?
C173 C174 1.395(4) . ?
C173 N26 1.404(3) . ?
C174 C175 1.376(4) . ?
C174 H174 0.9500 . ?
C175 C176 1.343(4) . ?
C175 H175 0.9500 . ?
C176 C177 1.393(5) . ?
C176 H176 0.9500 . ?
C177 C178 1.400(4) . ?
C177 H177 0.9500 . ?
C178 N27 1.407(3) . ?
C179 O14 1.233(3) . ?
C179 N27 1.353(3) . ?
C179 N28 1.389(3) . ?
C180 C185 1.377(4) . ?
C180 C181 1.395(4) . ?
C180 N28 1.396(3) . ?
C181 C182 1.382(4) . ?
C181 H181 0.9500 . ?
C182 C183 1.382(4) . ?
C182 H182 0.9500 . ?
C183 C184 1.385(4) . ?
C183 C186 1.514(4) . ?
C184 C185 1.387(4) . ?
C184 H184 0.9500 . ?
C185 H185 0.9500 . ?
C186 H18B 0.9800 . ?
C186 H18C 0.9800 . ?
C186 H18D 0.9800 . ?
C187 C188 1.388(4) . ?
C187 C192 1.402(4) . ?
C188 C189 1.388(4) . ?
C188 H188 0.9500 . ?
C189 C190 1.396(4) . ?
C189 H189 0.9500 . ?
C190 C191 1.388(3) . ?
C190 N29 1.406(3) . ?
C191 C192 1.387(4) . ?
C191 H191 0.9500 . ?
C192 H192 0.9500 . ?
C193 O15 1.218(3) . ?
C193 N29 1.367(3) . ?
C193 N30 1.376(3) . ?
C194 C195 1.386(4) . ?
C194 C199 1.407(4) . ?
C194 N30 1.424(3) . ?
C195 C196 1.372(5) . ?
C195 H195 0.9500 . ?
C196 C197 1.385(5) . ?
C196 H196 0.9500 . ?
C197 C198 1.367(5) . ?
C197 H197 0.9500 . ?
C198 C199 1.403(4) . ?
C198 H198 0.9500 . ?
C199 N31 1.416(4) . ?
C200 O16 1.249(3) . ?
C200 N31 1.344(4) . ?
C200 N32 1.357(4) . ?
C201 C206 1.367(5) . ?
C201 N32 1.401(4) . ?
C201 C202 1.403(5) . ?
C202 C203 1.386(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.422(8) . ?
C203 H203 0.9500 . ?
C204 C205 1.366(7) . ?
C204 C207 1.473(9) . ?
C205 C206 1.369(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
C208 C213 1.380(4) . ?
C208 C209 1.390(4) . ?
C208 H208 0.9500 . ?
C209 C210 1.397(4) . ?
C209 C256 1.510(4) . ?
C210 C211 1.397(4) . ?
C210 H210 0.9500 . ?
C211 C212 1.414(4) . ?
C211 C235 1.472(4) . ?
C212 C213 1.382(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.503(4) . ?
C214 C215 1.394(4) . ?
C214 C219 1.400(4) . ?
C215 C216 1.384(4) . ?
C215 H215 0.9500 . ?
C216 C217 1.396(4) . ?
C216 H216 0.9500 . ?
C217 C218 1.395(4) . ?
C217 N45 1.408(3) . ?
C218 C219 1.367(4) . ?
C218 H218 0.9500 . ?
C219 H219 0.9500 . ?
C220 O21 1.246(3) . ?
C220 N46 1.356(4) . ?
C220 N45 1.364(3) . ?
C221 C222 1.385(5) . ?
C221 C226 1.394(5) . ?
C221 N46 1.402(4) . ?
C222 C223 1.399(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.324(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.421(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.374(5) . ?
C225 H225 0.9500 . ?
C226 N47 1.406(4) . ?
C227 O22 1.219(7) . ?
C227 N47 1.354(5) . ?
C227 N48 1.376(7) . ?
C228 C233 1.336(7) . ?
C228 C229 1.387(9) . ?
C228 N48 1.395(5) . ?
C229 C230 1.370(11) . ?
C229 H229 0.9500 . ?
C230 C231 1.360(12) . ?
C230 H230 0.9500 . ?
C231 C232 1.387(9) . ?
C231 C234 1.503(9) . ?
C232 C233 1.359(7) . ?
C232 H232 0.9500 . ?
C233 H233 0.9500 . ?
C234 H23B 0.9800 . ?
C234 H23C 0.9800 . ?
C234 H23D 0.9800 . ?
C235 C236 1.377(4) . ?
C235 C240 1.410(4) . ?
C236 C237 1.389(4) . ?
C236 H236 0.9500 . ?
C237 C238 1.385(4) . ?
C237 H237 0.9500 . ?
C238 N37 1.407(3) . ?
C238 C239 1.411(3) . ?
C239 C240 1.396(4) . ?
C239 H239 0.9500 . ?
C240 H240 0.9500 . ?
C241 O19 1.228(3) . ?
C241 N38 1.364(3) . ?
C241 N37 1.370(3) . ?
C242 C243 1.397(4) . ?
C242 C247 1.403(4) . ?
C242 N38 1.425(3) . ?
C243 C244 1.392(4) . ?
C243 H243 0.9500 . ?
C244 C245 1.371(4) . ?
C244 H244 0.9500 . ?
C245 C246 1.386(4) . ?
C245 H245 0.9500 . ?
C246 C247 1.411(4) . ?
C246 H246 0.9500 . ?
C247 N39 1.418(3) . ?
C248 O20 1.237(3) . ?
C248 N39 1.338(4) . ?
C248 N40 1.375(4) . ?
C249 C250 1.377(6) . ?
C249 N40 1.386(4) . ?
C249 C254 1.391(5) . ?
C250 C251 1.363(7) . ?
C250 H250 0.9500 . ?
C251 C252 1.404(8) . ?
C251 H251 0.9500 . ?
C252 C253 1.385(7) . ?
C252 C255 1.469(8) . ?
C253 C254 1.338(5) . ?
C253 H253 0.9500 . ?
C254 H254 0.9500 . ?
C255 H25B 0.9800 . ?
C255 H25C 0.9800 . ?
C255 H25D 0.9800 . ?
C256 C261 1.370(5) . ?
C256 C257 1.389(4) . ?
C257 C258 1.374(4) . ?
C257 H257 0.9500 . ?
C258 C259 1.385(4) . ?
C258 H258 0.9500 . ?
C259 C260 1.376(4) . ?
C259 N41 1.414(3) . ?
C260 C261 1.381(5) . ?
C260 H260 0.9500 . ?
C261 H261 0.9500 . ?
C262 O23 1.240(3) . ?
C262 N41 1.366(3) . ?
C262 N42 1.372(3) . ?
C263 C264 1.392(4) . ?
C263 N42 1.420(3) . ?
C263 C268 1.421(4) . ?
C264 C265 1.391(4) . ?
C264 H264 0.9500 . ?
C265 C266 1.374(5) . ?
C265 H265 0.9500 . ?
C266 C267 1.372(4) . ?
C266 H266 0.9500 . ?
C267 C268 1.388(4) . ?
C267 H267 0.9500 . ?
C268 N43 1.412(3) . ?
C269 O24 1.234(4) . ?
C269 N43 1.346(4) . ?
C269 N44 1.351(4) . ?
C270 C271 1.3900 . ?
C270 C275 1.3900 . ?
C270 N44 1.435(4) . ?
C271 C272 1.3900 . ?
C271 H271 0.9500 . ?
C272 C273 1.3900 . ?
C272 H272 0.9500 . ?
C273 C274 1.3900 . ?
C273 C276 1.577(9) . ?
C274 C275 1.3900 . ?
C274 H274 0.9500 . ?
C275 H275 0.9500 . ?
C276 H27D 0.9800 . ?
C276 H27E 0.9800 . ?
C276 H27F 0.9800 . ?
C277 C278 1.499(7) . ?
C277 N49 1.515(6) . ?
C277 H27G 0.9900 . ?
C277 H27H 0.9900 . ?
C278 C279 1.521(8) . ?
C278 H27I 0.9900 . ?
C278 H27J 0.9900 . ?
C279 C280 1.530(10) . ?
C279 H27K 0.9900 . ?
C279 H27L 0.9900 . ?
C280 H28A 0.9800 . ?
C280 H28B 0.9800 . ?
C280 H28C 0.9800 . ?
C281 N49 1.487(6) . ?
C281 C282 1.487(7) . ?
C281 H28D 0.9900 . ?
C281 H28E 0.9900 . ?
C282 C283 1.476(8) . ?
C282 H28F 0.9900 . ?
C282 H28G 0.9900 . ?
C283 C284 1.457(11) . ?
C283 H28H 0.9900 . ?
C283 H28I 0.9900 . ?
C284 H28J 0.9800 . ?
C284 H28K 0.9800 . ?
C284 H28L 0.9800 . ?
C285 C286 1.492(8) . ?
C285 N49 1.513(6) . ?
C285 H28M 0.9900 . ?
C285 H28N 0.9900 . ?
C286 C287 1.542(10) . ?
C286 H28O 0.9900 . ?
C286 H28P 0.9900 . ?
C287 C288 1.527(16) . ?
C287 H28Q 0.9900 . ?
C287 H28R 0.9900 . ?
C288 H28S 0.9800 . ?
C288 H28T 0.9800 . ?
C288 H28U 0.9800 . ?
C289 C290 1.497(7) . ?
C289 N49 1.546(5) . ?
C289 H28V 0.9900 . ?
C289 H28W 0.9900 . ?
C290 C291 1.577(8) . ?
C290 H29B 0.9900 . ?
C290 H29C 0.9900 . ?
C291 C292 1.475(9) . ?
C291 H29D 0.9900 . ?
C291 H29E 0.9900 . ?
C292 H29F 0.9800 . ?
C292 H29G 0.9800 . ?
C292 H29H 0.9800 . ?
C293 N50 1.506(5) . ?
C293 C294 1.518(5) . ?
C293 H29I 0.9900 . ?
C293 H29J 0.9900 . ?
C294 C295 1.507(6) . ?
C294 H29K 0.9900 . ?
C294 H29L 0.9900 . ?
C295 C296 1.493(6) . ?
C295 H29M 0.9900 . ?
C295 H29N 0.9900 . ?
C296 H29O 0.9800 . ?
C296 H29P 0.9800 . ?
C296 H29Q 0.9800 . ?
C297 N50 1.510(5) . ?
C297 C298 1.522(6) . ?
C297 H29R 0.9900 . ?
C297 H29S 0.9900 . ?
C298 C299 1.459(6) . ?
C298 H29T 0.9900 . ?
C298 H29U 0.9900 . ?
C299 C300 1.507(5) . ?
C299 H29V 0.9900 . ?
C299 H29W 0.9900 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
C300 H30D 0.9800 . ?
C301 N50 1.511(5) . ?
C301 C302 1.511(7) . ?
C301 H30E 0.9900 . ?
C301 H30F 0.9900 . ?
C302 C303 1.509(8) . ?
C302 H30G 0.9900 . ?
C302 H30H 0.9900 . ?
C303 C304 1.505(11) . ?
C303 H30I 0.9900 . ?
C303 H30J 0.9900 . ?
C304 H30K 0.9800 . ?
C304 H30L 0.9800 . ?
C304 H30M 0.9800 . ?
C305 C306 1.459(6) . ?
C305 N50 1.514(5) . ?
C305 H30N 0.9900 . ?
C305 H30O 0.9900 . ?
C306 C307 1.541(6) . ?
C306 H30P 0.9900 . ?
C306 H30Q 0.9900 . ?
C307 C308 1.498(7) . ?
C307 H30R 0.9900 . ?
C307 H30S 0.9900 . ?
C308 H30T 0.9800 . ?
C308 H30U 0.9800 . ?
C308 H30V 0.9800 . ?
C309 C310 1.497(5) . ?
C309 N51 1.527(5) . ?
C309 H30W 0.9900 . ?
C309 H30X 0.9900 . ?
C310 C311 1.511(6) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.523(7) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C313 C314 1.479(7) . ?
C313 N51 1.549(6) . ?
C313 H31H 0.9900 . ?
C313 H31I 0.9900 . ?
C314 C315 1.427(7) . ?
C314 H31J 0.9900 . ?
C314 H31K 0.9900 . ?
C315 C316 1.558(9) . ?
C315 H31L 0.9900 . ?
C315 H31M 0.9900 . ?
C316 H31N 0.9800 . ?
C316 H31O 0.9800 . ?
C316 H31P 0.9800 . ?
C317 N51 1.494(6) . ?
C317 C318 1.531(7) . ?
C317 H31Q 0.9900 . ?
C317 H31R 0.9900 . ?
C318 C319 1.489(8) . ?
C318 H31S 0.9900 . ?
C318 H31T 0.9900 . ?
C319 C320 1.490(8) . ?
C319 H31U 0.9900 . ?
C319 H31V 0.9900 . ?
C320 H32M 0.9800 . ?
C320 H32N 0.9800 . ?
C320 H32O 0.9800 . ?
C321 N51 1.509(6) . ?
C321 C322 1.516(7) . ?
C321 H32P 0.9900 . ?
C321 H32Q 0.9900 . ?
C322 H32R 0.9800 . ?
C322 H32S 0.9800 . ?
C322 H32T 0.9800 . ?
C325 N52 1.500(6) . ?
C325 C326 1.511(7) . ?
C325 H32B 0.9900 . ?
C325 H32C 0.9900 . ?
C326 C327 1.495(7) . ?
C326 H32D 0.9900 . ?
C326 H32E 0.9900 . ?
C327 C328 1.470(9) . ?
C327 H32F 0.9900 . ?
C327 H32G 0.9900 . ?
C328 H32H 0.9800 . ?
C328 H32I 0.9800 . ?
C328 H32J 0.9800 . ?
C329 C330 1.492(6) . ?
C329 N52 1.537(5) . ?
C329 H32K 0.9900 . ?
C329 H32L 0.9900 . ?
C330 C331 1.505(6) . ?
C330 H33B 0.9900 . ?
C330 H33C 0.9900 . ?
C331 C332 1.499(7) . ?
C331 H33D 0.9900 . ?
C331 H33E 0.9900 . ?
C332 H33F 0.9800 . ?
C332 H33G 0.9800 . ?
C332 H33H 0.9800 . ?
C333 C334 1.510(6) . ?
C333 N52 1.521(6) . ?
C333 H33I 0.9900 . ?
C333 H33J 0.9900 . ?
C334 C335 1.507(7) . ?
C334 H33K 0.9900 . ?
C334 H33L 0.9900 . ?
C335 C336 1.507(7) . ?
C335 H33M 0.9900 . ?
C335 H33N 0.9900 . ?
C336 H33O 0.9800 . ?
C336 H33P 0.9800 . ?
C336 H33Q 0.9800 . ?
C337 C338 1.455(8) . ?
C337 N52 1.519(6) . ?
C337 H33R 0.9900 . ?
C337 H33S 0.9900 . ?
C338 C339 1.496(9) . ?
C338 H33T 0.9900 . ?
C338 H33U 0.9900 . ?
C339 H33V 0.9800 . ?
C339 H33W 0.9800 . ?
C339 H33X 0.9800 . ?
C341 C342 1.490(6) . ?
C341 N53 1.515(4) . ?
C341 H34A 0.9900 . ?
C341 H34B 0.9900 . ?
C342 C343 1.480(6) . ?
C342 H34C 0.9900 . ?
C342 H34D 0.9900 . ?
C343 C344 1.455(7) . ?
C343 H34E 0.9900 . ?
C343 H34F 0.9900 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
C345 C346 1.503(5) . ?
C345 N53 1.519(4) . ?
C345 H34J 0.9900 . ?
C345 H34K 0.9900 . ?
C346 C347 1.560(5) . ?
C346 H34L 0.9900 . ?
C346 H34M 0.9900 . ?
C347 C348 1.464(6) . ?
C347 H34N 0.9900 . ?
C347 H34O 0.9900 . ?
C348 H34P 0.9800 . ?
C348 H34Q 0.9800 . ?
C348 H34R 0.9800 . ?
C349 N53 1.492(4) . ?
C349 C350 1.512(5) . ?
C349 H34S 0.9900 . ?
C349 H34T 0.9900 . ?
C350 C351 1.528(6) . ?
C350 H35G 0.9900 . ?
C350 H35H 0.9900 . ?
C351 C352 1.506(6) . ?
C351 H35I 0.9900 . ?
C351 H35J 0.9900 . ?
C352 H35K 0.9800 . ?
C352 H35L 0.9800 . ?
C352 H35M 0.9800 . ?
C353 C354 1.491(5) . ?
C353 N53 1.527(4) . ?
C353 H35N 0.9900 . ?
C353 H35O 0.9900 . ?
C354 C355 1.539(6) . ?
C354 H35P 0.9900 . ?
C354 H35Q 0.9900 . ?
C355 H35R 0.9800 . ?
C355 H35S 0.9800 . ?
C355 H35T 0.9800 . ?
C357 C358 1.515(4) . ?
C357 N54 1.516(4) . ?
C357 H35A 0.9900 . ?
C357 H35B 0.9900 . ?
C358 C359 1.504(5) . ?
C358 H35C 0.9900 . ?
C358 H35D 0.9900 . ?
C359 C360 1.488(5) . ?
C359 H35E 0.9900 . ?
C359 H35F 0.9900 . ?
C360 H36B 0.9800 . ?
C360 H36C 0.9800 . ?
C360 H36D 0.9800 . ?
C361 C362 1.514(5) . ?
C361 N54 1.517(4) . ?
C361 H36E 0.9900 . ?
C361 H36F 0.9900 . ?
C362 C363 1.554(6) . ?
C362 H36G 0.9900 . ?
C362 H36H 0.9900 . ?
C363 C364 1.457(7) . ?
C363 H36I 0.9900 . ?
C363 H36J 0.9900 . ?
C364 H36K 0.9800 . ?
C364 H36L 0.9800 . ?
C364 H36M 0.9800 . ?
C365 C366 1.516(5) . ?
C365 N54 1.531(4) . ?
C365 H36N 0.9900 . ?
C365 H36O 0.9900 . ?
C366 C367 1.503(6) . ?
C366 H36P 0.9900 . ?
C366 H36Q 0.9900 . ?
C367 C368 1.455(6) . ?
C367 H36R 0.9900 . ?
C367 H36S 0.9900 . ?
C368 H36T 0.9800 . ?
C368 H36U 0.9800 . ?
C368 H36V 0.9800 . ?
C369 N54 1.524(4) . ?
C369 C370 1.541(4) . ?
C369 H36W 0.9900 . ?
C369 H36X 0.9900 . ?
C370 C371 1.521(4) . ?
C370 H37B 0.9900 . ?
C370 H37C 0.9900 . ?
C371 C372 1.502(5) . ?
C371 H37D 0.9900 . ?
C371 H37E 0.9900 . ?
C372 H37F 0.9800 . ?
C372 H37G 0.9800 . ?
C372 H37H 0.9800 . ?
C373 C374 1.486(10) . ?
C373 N55 1.547(9) . ?
C373 H37I 0.9900 . ?
C373 H37J 0.9900 . ?
C374 C375 1.406(11) . ?
C374 H37K 0.9900 . ?
C374 H37L 0.9900 . ?
C375 C376 1.504(11) . ?
C375 H37M 0.9900 . ?
C375 H37N 0.9900 . ?
C376 H37O 0.9800 . ?
C376 H37P 0.9800 . ?
C376 H37Q 0.9800 . ?
C377 C378 1.409(12) . ?
C377 N55 1.677(9) . ?
C377 H37R 0.9900 . ?
C377 H37S 0.9900 . ?
C378 C379 1.547(11) . ?
C378 H37T 0.9900 . ?
C378 H37U 0.9900 . ?
C379 C380 1.577(14) . ?
C379 H37V 0.9900 . ?
C379 H37W 0.9900 . ?
C380 H38D 0.9800 . ?
C380 H38E 0.9800 . ?
C380 H38F 0.9800 . ?
C381 C382 1.512(9) . ?
C381 N55 1.529(10) . ?
C381 H38G 0.9900 . ?
C381 H38H 0.9900 . ?
C382 H38I 0.9800 . ?
C382 H38J 0.9800 . ?
C382 H38K 0.9800 . ?
C385 N55 1.393(10) . ?
C385 C386 1.527(10) . ?
C385 H38L 0.9900 . ?
C385 H38M 0.9900 . ?
C386 C387 1.712(17) . ?
C386 H38N 0.9900 . ?
C386 H38O 0.9900 . ?
C387 H38P 0.9800 . ?
C387 H38Q 0.9800 . ?
C387 H38R 0.9800 . ?
C389 N56 1.529(4) . ?
C389 C390 1.536(5) . ?
C389 H38B 0.9900 . ?
C389 H38C 0.9900 . ?
C390 C391 1.514(5) . ?
C390 H39B 0.9900 . ?
C390 H39C 0.9900 . ?
C391 C392 1.541(6) . ?
C391 H39D 0.9900 . ?
C391 H39E 0.9900 . ?
C392 H39F 0.9800 . ?
C392 H39G 0.9800 . ?
C392 H39H 0.9800 . ?
C393 N56 1.508(3) . ?
C393 C394 1.524(4) . ?
C393 H39I 0.9900 . ?
C393 H39J 0.9900 . ?
C394 C395 1.505(4) . ?
C394 H39K 0.9900 . ?
C394 H39L 0.9900 . ?
C395 C396 1.499(5) . ?
C395 H39M 0.9900 . ?
C395 H39N 0.9900 . ?
C396 H39O 0.9800 . ?
C396 H39P 0.9800 . ?
C396 H39Q 0.9800 . ?
C397 N56 1.503(4) . ?
C397 C398 1.534(6) . ?
C397 H39R 0.9900 . ?
C397 H39S 0.9900 . ?
C398 C399 1.487(6) . ?
C398 H39T 0.9900 . ?
C398 H39U 0.9900 . ?
C399 C400 1.430(12) . ?
C399 H39V 0.9900 . ?
C399 H39W 0.9900 . ?
C400 H40A 0.9800 . ?
C400 H40B 0.9800 . ?
C400 H40C 0.9800 . ?
C401 C402 1.502(4) . ?
C401 N56 1.517(4) . ?
C401 H40D 0.9900 . ?
C401 H40E 0.9900 . ?
C402 C403 1.489(5) . ?
C402 H40F 0.9900 . ?
C402 H40G 0.9900 . ?
C403 C404 1.487(6) . ?
C403 H40H 0.9900 . ?
C403 H40I 0.9900 . ?
C404 H40J 0.9800 . ?
C404 H40K 0.9800 . ?
C404 H40L 0.9800 . ?
C405 C406 1.484(6) . ?
C405 N57 1.494(6) . ?
C405 H40M 0.9900 . ?
C405 H40N 0.9900 . ?
C406 C407 1.515(7) . ?
C406 H40O 0.9900 . ?
C406 H40P 0.9900 . ?
C407 C408 1.568(8) . ?
C407 H40Q 0.9900 . ?
C407 H40R 0.9900 . ?
C408 H40S 0.9800 . ?
C408 H40T 0.9800 . ?
C408 H40U 0.9800 . ?
C409 C410 1.478(7) . ?
C409 N57 1.517(5) . ?
C409 H40V 0.9900 . ?
C409 H40W 0.9900 . ?
C410 C411 1.502(6) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.438(10) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C412 H41G 0.9800 . ?
C413 C414 1.480(7) . ?
C413 N57 1.533(5) . ?
C413 H41H 0.9900 . ?
C413 H41I 0.9900 . ?
C414 C415 1.518(6) . ?
C414 H41J 0.9900 . ?
C414 H41K 0.9900 . ?
C415 C416 1.541(11) . ?
C415 H41L 0.9900 . ?
C415 H41M 0.9900 . ?
C416 H41N 0.9800 . ?
C416 H41O 0.9800 . ?
C416 H41P 0.9800 . ?
C417 C418 1.509(7) . ?
C417 N57 1.537(6) . ?
C417 H41Q 0.9900 . ?
C417 H41R 0.9900 . ?
C418 C419 1.438(11) . ?
C418 H41S 0.9900 . ?
C418 H41T 0.9900 . ?
C419 C420 1.484(14) . ?
C419 H41U 0.9900 . ?
C419 H41V 0.9900 . ?
C420 H42A 0.9800 . ?
C420 H42B 0.9800 . ?
C420 H42C 0.9800 . ?
C421 C422 1.521(4) . ?
C421 N58 1.526(4) . ?
C421 H42D 0.9900 . ?
C421 H42E 0.9900 . ?
C422 C423 1.536(4) . ?
C422 H42F 0.9900 . ?
C422 H42G 0.9900 . ?
C423 C424 1.502(5) . ?
C423 H42H 0.9900 . ?
C423 H42I 0.9900 . ?
C424 H42J 0.9800 . ?
C424 H42K 0.9800 . ?
C424 H42L 0.9800 . ?
C425 N58 1.509(4) . ?
C425 C426 1.525(5) . ?
C425 H42M 0.9900 . ?
C425 H42N 0.9900 . ?
C426 C427 1.440(7) . ?
C426 H42O 0.9900 . ?
C426 H42P 0.9900 . ?
C427 C428 1.516(8) . ?
C427 H42Q 0.9900 . ?
C427 H42R 0.9900 . ?
C428 H42S 0.9800 . ?
C428 H42T 0.9800 . ?
C428 H42U 0.9800 . ?
C429 C430 1.517(4) . ?
C429 N58 1.520(4) . ?
C429 H42V 0.9900 . ?
C429 H42W 0.9900 . ?
C430 C431 1.521(5) . ?
C430 H43B 0.9900 . ?
C430 H43C 0.9900 . ?
C431 C432 1.521(6) . ?
C431 H43D 0.9900 . ?
C431 H43E 0.9900 . ?
C432 H43F 0.9800 . ?
C432 H43G 0.9800 . ?
C432 H43H 0.9800 . ?
C433 C434 1.503(4) . ?
C433 N58 1.516(4) . ?
C433 H43I 0.9900 . ?
C433 H43J 0.9900 . ?
C434 C435 1.531(4) . ?
C434 H43K 0.9900 . ?
C434 H43L 0.9900 . ?
C435 C436 1.523(5) . ?
C435 H43M 0.9900 . ?
C435 H43N 0.9900 . ?
C436 H43O 0.9800 . ?
C436 H43P 0.9800 . ?
C436 H43Q 0.9800 . ?
C437 N59 1.463(12) . ?
C437 C438 1.485(8) . ?
C437 C441 2.00(2) . ?
C437 H43R 0.9900 . ?
C437 H43S 0.9900 . ?
C438 C439 1.369(15) . ?
C439 H43T 0.9800 . ?
C439 H43U 0.9800 . ?
C439 H43V 0.9800 . ?
C441 N59 1.445(18) . ?
C441 C442 1.46(2) . ?
C441 H44B 0.9900 . ?
C441 H44C 0.9900 . ?
C442 C443 1.43(2) . ?
C442 H44D 0.9900 . ?
C442 H44E 0.9900 . ?
C443 H44F 0.9800 . ?
C443 H44G 0.9800 . ?
C443 H44H 0.9800 . ?
C445 C446 1.507(8) . ?
C445 N59 1.515(9) . ?
C445 H44I 0.9900 . ?
C445 H44J 0.9900 . ?
C446 C447 1.502(10) . ?
C446 H44K 0.9900 . ?
C446 H44L 0.9900 . ?
C447 H44M 0.9800 . ?
C447 H44N 0.9800 . ?
C447 H44O 0.9800 . ?
C453 N60 1.492(5) . ?
C453 C454 1.498(6) . ?
C453 H45A 0.9900 . ?
C453 H45B 0.9900 . ?
C454 C455 1.504(6) . ?
C454 H45C 0.9900 . ?
C454 H45D 0.9900 . ?
C455 C456 1.560(8) . ?
C455 H45E 0.9900 . ?
C455 H45F 0.9900 . ?
C456 H45G 0.9800 . ?
C456 H45H 0.9800 . ?
C456 H45I 0.9800 . ?
C457 C458 1.296(8) . ?
C457 N60 1.542(5) . ?
C457 H45J 0.9900 . ?
C457 H45K 0.9900 . ?
C458 C459 1.581(8) . ?
C458 H45L 0.9900 . ?
C458 H45M 0.9900 . ?
C459 C460 1.353(11) . ?
C459 H45N 0.9900 . ?
C459 H45O 0.9900 . ?
C460 H46B 0.9800 . ?
C460 H46C 0.9800 . ?
C460 H46D 0.9800 . ?
C461 C462 1.496(8) . ?
C461 N60 1.528(6) . ?
C461 H46E 0.9900 . ?
C461 H46F 0.9900 . ?
C462 C463 1.491(9) . ?
C462 H46G 0.9900 . ?
C462 H46H 0.9900 . ?
C463 C464 1.505(14) . ?
C463 H46I 0.9900 . ?
C463 H46J 0.9900 . ?
C464 H46K 0.9800 . ?
C464 H46L 0.9800 . ?
C464 H46M 0.9800 . ?
C465 N60 1.491(6) . ?
C465 C466 1.528(7) . ?
C465 H46N 0.9900 . ?
C465 H46O 0.9900 . ?
C466 C467 1.535(9) . ?
C466 H46P 0.9900 . ?
C466 H46Q 0.9900 . ?
C467 C468 1.424(11) . ?
C467 H46R 0.9900 . ?
C467 H46S 0.9900 . ?
C468 H46T 0.9800 . ?
C468 H46U 0.9800 . ?
C468 H46V 0.9800 . ?
C469 O43 1.177(8) . ?
C469 C470 1.442(6) . ?
C469 C471 1.472(12) . ?
C470 H47E 0.9800 . ?
C470 H47F 0.9800 . ?
C470 H47G 0.9800 . ?
C471 H47H 0.9800 . ?
C471 H47I 0.9800 . ?
C471 H47J 0.9800 . ?
C472 N59 1.633(19) . ?
C472 H47B 0.9800 . ?
C472 H47C 0.9800 . ?
C472 H47D 0.9800 . ?
N1 H1A 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3A 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7 0.8800 . ?
N8 H8A 0.8800 . ?
N9 H9A 0.8800 . ?
N10 H10 0.8800 . ?
N11 H11A 0.8800 . ?
N12 H12A 0.8800 . ?
N13 H13 0.8800 . ?
N14 H14 0.8800 . ?
N15 H15A 0.8800 . ?
N16 H16A 0.8800 . ?
N17 H17A 0.8800 . ?
N18 H18A 0.8800 . ?
N19 H19 0.8800 . ?
N20 H20 0.8800 . ?
N21 H21 0.8800 . ?
N22 H22A 0.8800 . ?
N23 H23A 0.8800 . ?
N24 H24 0.8800 . ?
N25 H25A 0.8800 . ?
N26 H26A 0.8800 . ?
N27 H27 0.8800 . ?
N28 H28 0.8800 . ?
N29 H29A 0.8800 . ?
N30 H30A 0.8800 . ?
N31 H31 0.8800 . ?
N32 H32A 0.8800 . ?
N33 H33A 0.8800 . ?
N34 H34 0.8800 . ?
N35 H35 0.8800 . ?
N36 H36A 0.8800 . ?
N37 H37A 0.8800 . ?
N38 H38A 0.8800 . ?
N39 H39A 0.8800 . ?
N40 H40 0.8800 . ?
N41 H41 0.8800 . ?
N42 H42 0.8800 . ?
N43 H43A 0.8800 . ?
N44 H44A 0.8800 . ?
N45 H45 0.8800 . ?
N46 H46A 0.8800 . ?
N47 H47A 0.8800 . ?
N48 H48 0.8800 . ?
O25 P1 1.5441(18) . ?
O26 P1 1.5290(18) . ?
O27 P1 1.5281(18) . ?
O28 P1 1.5324(19) . ?
O29 P2 1.5425(17) . ?
O30 P2 1.5320(18) . ?
O31 P2 1.5334(17) . ?
O32 P2 1.5362(17) . ?
O33 P3 1.5360(17) . ?
O34 P3 1.5349(17) . ?
O35 P3 1.5339(18) . ?
O36 P3 1.5407(18) . ?
O37 P4 1.5359(19) . ?
O38 P4 1.5361(19) . ?
O39 P4 1.5424(19) . ?
O40 P4 1.5176(19) . ?
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
C6 C1 C2 C3 1.3(4) . . . . ?
C6 C1 C2 C49 -175.1(3) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
C49 C2 C3 C4 175.2(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C28 179.4(3) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C28 C4 C5 C6 -177.9(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C1 C6 C7 178.1(3) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C7 -179.5(3) . . . . ?
C1 C6 C7 C12 -25.9(4) . . . . ?
C5 C6 C7 C12 152.0(3) . . . . ?
C1 C6 C7 C8 150.9(3) . . . . ?
C5 C6 C7 C8 -31.3(4) . . . . ?
C12 C7 C8 C9 -1.8(4) . . . . ?
C6 C7 C8 C9 -178.8(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 2.4(4) . . . . ?
C8 C9 C10 N1 -178.0(3) . . . . ?
C9 C10 C11 C12 -2.2(4) . . . . ?
N1 C10 C11 C12 178.3(3) . . . . ?
C10 C11 C12 C7 -0.1(5) . . . . ?
C8 C7 C12 C11 2.1(4) . . . . ?
C6 C7 C12 C11 179.1(3) . . . . ?
C19 C14 C15 C16 -2.0(5) . . . . ?
N2 C14 C15 C16 176.8(3) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C18 C19 N3 174.4(3) . . . . ?
C17 C18 C19 C14 -4.8(4) . . . . ?
C15 C14 C19 N3 -174.2(3) . . . . ?
N2 C14 C19 N3 7.0(4) . . . . ?
C15 C14 C19 C18 5.0(4) . . . . ?
N2 C14 C19 C18 -173.8(2) . . . . ?
N4 C21 C22 C23 -178.8(4) . . . . ?
C26 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C22 C23 C24 C27 -180.0(4) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
C27 C24 C25 C26 -179.8(4) . . . . ?
C22 C21 C26 C25 -0.4(6) . . . . ?
N4 C21 C26 C25 179.1(4) . . . . ?
C24 C25 C26 C21 -0.4(7) . . . . ?
C3 C4 C28 C29 -155.0(3) . . . . ?
C5 C4 C28 C29 24.4(4) . . . . ?
C3 C4 C28 C33 22.0(4) . . . . ?
C5 C4 C28 C33 -158.5(3) . . . . ?
C33 C28 C29 C30 -0.9(4) . . . . ?
C4 C28 C29 C30 176.3(3) . . . . ?
C28 C29 C30 C31 -1.4(4) . . . . ?
C29 C30 C31 C32 2.1(4) . . . . ?
C29 C30 C31 N5 -179.8(2) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
N5 C31 C32 C33 -178.7(2) . . . . ?
C31 C32 C33 C28 -1.9(4) . . . . ?
C29 C28 C33 C32 2.5(4) . . . . ?
C4 C28 C33 C32 -174.7(3) . . . . ?
N6 C35 C36 C37 177.6(3) . . . . ?
C40 C35 C36 C37 0.0(4) . . . . ?
C35 C36 C37 C38 -2.0(5) . . . . ?
C36 C37 C38 C39 2.1(5) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 C35 -1.6(5) . . . . ?
C38 C39 C40 N7 179.3(3) . . . . ?
C36 C35 C40 C39 1.7(4) . . . . ?
N6 C35 C40 C39 -175.9(3) . . . . ?
C36 C35 C40 N7 -179.2(2) . . . . ?
N6 C35 C40 N7 3.2(4) . . . . ?
C47 C42 C43 C44 3.5(6) . . . . ?
N8 C42 C43 C44 -176.9(4) . . . . ?
C42 C43 C44 C45 -3.9(7) . . . . ?
C43 C44 C45 C46 1.7(8) . . . . ?
C43 C44 C45 C48 173.0(5) . . . . ?
C44 C45 C46 C47 0.8(9) . . . . ?
C48 C45 C46 C47 -170.8(6) . . . . ?
C43 C42 C47 C46 -1.1(6) . . . . ?
N8 C42 C47 C46 179.2(4) . . . . ?
C45 C46 C47 C42 -1.0(8) . . . . ?
C1 C2 C49 C50 139.3(3) . . . . ?
C3 C2 C49 C50 -37.1(4) . . . . ?
C1 C2 C49 C54 -40.6(4) . . . . ?
C3 C2 C49 C54 143.0(3) . . . . ?
C54 C49 C50 C51 -0.7(5) . . . . ?
C2 C49 C50 C51 179.5(3) . . . . ?
C49 C50 C51 C52 1.4(5) . . . . ?
C50 C51 C52 C53 -1.6(4) . . . . ?
C50 C51 C52 N9 175.2(3) . . . . ?
C51 C52 C53 C54 1.3(4) . . . . ?
N9 C52 C53 C54 -175.7(2) . . . . ?
C52 C53 C54 C49 -0.7(4) . . . . ?
C50 C49 C54 C53 0.3(4) . . . . ?
C2 C49 C54 C53 -179.8(3) . . . . ?
C61 C56 C57 C58 -2.8(4) . . . . ?
N10 C56 C57 C58 175.8(3) . . . . ?
C56 C57 C58 C59 2.7(5) . . . . ?
C57 C58 C59 C60 -2.9(5) . . . . ?
C58 C59 C60 C61 3.2(5) . . . . ?
C59 C60 C61 C56 -3.3(5) . . . . ?
C59 C60 C61 N11 179.1(3) . . . . ?
N10 C56 C61 C60 -175.6(3) . . . . ?
C57 C56 C61 C60 3.0(4) . . . . ?
N10 C56 C61 N11 2.0(4) . . . . ?
C57 C56 C61 N11 -179.4(3) . . . . ?
N12 C63 C64 C65 -176.5(3) . . . . ?
C68 C63 C64 C65 2.6(4) . . . . ?
C63 C64 C65 C66 -0.6(5) . . . . ?
C64 C65 C66 C67 -2.3(5) . . . . ?
C64 C65 C66 C69 177.3(3) . . . . ?
C65 C66 C67 C68 3.3(5) . . . . ?
C69 C66 C67 C68 -176.3(4) . . . . ?
C66 C67 C68 C63 -1.4(6) . . . . ?
C64 C63 C68 C67 -1.6(5) . . . . ?
N12 C63 C68 C67 177.4(3) . . . . ?
C75 C70 C71 C72 0.1(4) . . . . ?
C76 C70 C71 C72 -172.8(2) . . . . ?
C70 C71 C72 C73 0.8(4) . . . . ?
C70 C71 C72 C118 173.8(2) . . . . ?
C71 C72 C73 C74 0.7(4) . . . . ?
C118 C72 C73 C74 -172.4(2) . . . . ?
C72 C73 C74 C75 -3.0(4) . . . . ?
C72 C73 C74 C97 169.2(2) . . . . ?
C71 C70 C75 C74 -2.5(4) . . . . ?
C76 C70 C75 C74 170.5(2) . . . . ?
C73 C74 C75 C70 3.9(4) . . . . ?
C97 C74 C75 C70 -168.5(2) . . . . ?
C71 C70 C76 C77 148.4(3) . . . . ?
C75 C70 C76 C77 -24.4(4) . . . . ?
C71 C70 C76 C81 -28.1(4) . . . . ?
C75 C70 C76 C81 159.1(2) . . . . ?
C81 C76 C77 C78 2.3(4) . . . . ?
C70 C76 C77 C78 -174.4(2) . . . . ?
C76 C77 C78 C79 -0.8(4) . . . . ?
C77 C78 C79 C80 -1.3(4) . . . . ?
C77 C78 C79 N21 177.5(2) . . . . ?
C78 C79 C80 C81 1.9(4) . . . . ?
N21 C79 C80 C81 -177.1(2) . . . . ?
C79 C80 C81 C76 -0.3(4) . . . . ?
C77 C76 C81 C80 -1.8(4) . . . . ?
C70 C76 C81 C80 174.9(2) . . . . ?
C88 C83 C84 C85 0.7(5) . . . . ?
N22 C83 C84 C85 -179.9(3) . . . . ?
C83 C84 C85 C86 -2.3(6) . . . . ?
C84 C85 C86 C87 1.7(6) . . . . ?
C85 C86 C87 C88 0.6(5) . . . . ?
C84 C83 C88 C87 1.7(4) . . . . ?
N22 C83 C88 C87 -177.8(3) . . . . ?
C84 C83 C88 N23 -179.1(3) . . . . ?
N22 C83 C88 N23 1.4(4) . . . . ?
C86 C87 C88 C83 -2.3(4) . . . . ?
C86 C87 C88 N23 178.5(3) . . . . ?
C95 C90 C91 C92 -1.6(6) . . . . ?
N24 C90 C91 C92 179.3(3) . . . . ?
C90 C91 C92 C93 -2.0(6) . . . . ?
C91 C92 C93 C94 3.7(6) . . . . ?
C91 C92 C93 C96 -179.2(4) . . . . ?
C92 C93 C94 C95 -1.9(6) . . . . ?
C96 C93 C94 C95 -179.0(4) . . . . ?
C93 C94 C95 C90 -1.6(6) . . . . ?
C91 C90 C95 C94 3.4(5) . . . . ?
N24 C90 C95 C94 -177.5(3) . . . . ?
C73 C74 C97 C102 -27.5(4) . . . . ?
C75 C74 C97 C102 144.7(2) . . . . ?
C73 C74 C97 C98 156.8(2) . . . . ?
C75 C74 C97 C98 -31.0(3) . . . . ?
C102 C97 C98 C99 -0.8(4) . . . . ?
C74 C97 C98 C99 175.0(2) . . . . ?
C97 C98 C99 C100 0.2(4) . . . . ?
C98 C99 C100 N17 -177.6(2) . . . . ?
C98 C99 C100 C101 -0.5(4) . . . . ?
N17 C100 C101 C102 178.5(2) . . . . ?
C99 C100 C101 C102 1.5(4) . . . . ?
C98 C97 C102 C101 1.8(4) . . . . ?
C74 C97 C102 C101 -174.1(2) . . . . ?
C100 C101 C102 C97 -2.2(4) . . . . ?
C109 C104 C105 C106 -1.2(5) . . . . ?
N18 C104 C105 C106 179.3(3) . . . . ?
C104 C105 C106 C107 1.0(6) . . . . ?
C105 C106 C107 C108 -1.0(6) . . . . ?
C106 C107 C108 C109 1.2(6) . . . . ?
C107 C108 C109 C104 -1.4(5) . . . . ?
C107 C108 C109 N19 -179.9(3) . . . . ?
C105 C104 C109 C108 1.4(5) . . . . ?
N18 C104 C109 C108 -179.1(3) . . . . ?
C105 C104 C109 N19 179.8(3) . . . . ?
N18 C104 C109 N19 -0.6(4) . . . . ?
C116 C111 C112 C113 1.3(6) . . . . ?
N20 C111 C112 C113 -179.1(4) . . . . ?
C111 C112 C113 C114 -5.5(8) . . . . ?
C112 C113 C114 C115 7.4(7) . . . . ?
C112 C113 C114 C117 178.8(4) . . . . ?
C113 C114 C115 C116 -5.5(6) . . . . ?
C117 C114 C115 C116 -177.1(4) . . . . ?
C112 C111 C116 C115 0.5(6) . . . . ?
N20 C111 C116 C115 -179.1(3) . . . . ?
C114 C115 C116 C111 1.8(6) . . . . ?
C71 C72 C118 C119 -26.5(4) . . . . ?
C73 C72 C118 C119 146.4(2) . . . . ?
C71 C72 C118 C123 157.4(2) . . . . ?
C73 C72 C118 C123 -29.7(4) . . . . ?
C123 C118 C119 C120 2.1(4) . . . . ?
C72 C118 C119 C120 -174.2(2) . . . . ?
C118 C119 C120 C121 -1.1(4) . . . . ?
C119 C120 C121 C122 -0.9(4) . . . . ?
C119 C120 C121 N13 176.3(2) . . . . ?
N13 C121 C122 C123 -175.3(2) . . . . ?
C120 C121 C122 C123 2.0(4) . . . . ?
C121 C122 C123 C118 -1.1(4) . . . . ?
C119 C118 C123 C122 -1.0(4) . . . . ?
C72 C118 C123 C122 175.2(2) . . . . ?
N14 C125 C126 C127 178.8(3) . . . . ?
C130 C125 C126 C127 -0.8(5) . . . . ?
C125 C126 C127 C128 0.3(5) . . . . ?
C126 C127 C128 C129 -1.3(5) . . . . ?
C127 C128 C129 C130 2.9(5) . . . . ?
C128 C129 C130 C125 -3.4(4) . . . . ?
C128 C129 C130 N15 179.6(3) . . . . ?
C126 C125 C130 C129 2.4(4) . . . . ?
N14 C125 C130 C129 -177.3(3) . . . . ?
C126 C125 C130 N15 179.4(3) . . . . ?
N14 C125 C130 N15 -0.2(4) . . . . ?
N16 C132 C133 C134 176.4(4) . . . . ?
C137 C132 C133 C134 0.5(6) . . . . ?
C132 C133 C134 C135 -0.6(7) . . . . ?
C133 C134 C135 C136 0.5(7) . . . . ?
C133 C134 C135 C138 -178.3(5) . . . . ?
C134 C135 C136 C137 -0.3(6) . . . . ?
C138 C135 C136 C137 178.5(4) . . . . ?
C135 C136 C137 C132 0.2(6) . . . . ?
C133 C132 C137 C136 -0.3(5) . . . . ?
N16 C132 C137 C136 -176.6(3) . . . . ?
C144 C139 C140 C141 1.8(4) . . . . ?
C144 C139 C140 C145 -178.7(3) . . . . ?
C139 C140 C141 C142 -1.4(4) . . . . ?
C145 C140 C141 C142 179.1(3) . . . . ?
C140 C141 C142 C143 1.3(4) . . . . ?
C140 C141 C142 C187 179.6(3) . . . . ?
C141 C142 C143 C144 -1.6(4) . . . . ?
C187 C142 C143 C144 -179.9(3) . . . . ?
C142 C143 C144 C139 2.0(4) . . . . ?
C142 C143 C144 C166 -175.5(3) . . . . ?
C140 C139 C144 C143 -2.1(4) . . . . ?
C140 C139 C144 C166 175.3(3) . . . . ?
C139 C140 C145 C146 -32.1(4) . . . . ?
C141 C140 C145 C146 147.4(3) . . . . ?
C139 C140 C145 C150 147.1(3) . . . . ?
C141 C140 C145 C150 -33.4(4) . . . . ?
C150 C145 C146 C147 -2.6(4) . . . . ?
C140 C145 C146 C147 176.7(2) . . . . ?
C145 C146 C147 C148 1.1(4) . . . . ?
C146 C147 C148 C149 2.3(4) . . . . ?
C146 C147 C148 N33 -172.0(2) . . . . ?
C147 C148 C149 C150 -4.2(4) . . . . ?
N33 C148 C149 C150 169.7(2) . . . . ?
C146 C145 C150 C149 0.7(4) . . . . ?
C140 C145 C150 C149 -178.5(3) . . . . ?
C148 C149 C150 C145 2.7(4) . . . . ?
N34 C152 C153 C154 177.8(3) . . . . ?
C157 C152 C153 C154 -0.6(4) . . . . ?
C152 C153 C154 C155 0.7(4) . . . . ?
C153 C154 C155 C156 -1.3(5) . . . . ?
C154 C155 C156 C157 2.0(5) . . . . ?
C155 C156 C157 N35 -179.2(3) . . . . ?
C155 C156 C157 C152 -1.9(5) . . . . ?
C153 C152 C157 C156 1.2(4) . . . . ?
N34 C152 C157 C156 -177.3(3) . . . . ?
C153 C152 C157 N35 178.6(3) . . . . ?
N34 C152 C157 N35 0.1(4) . . . . ?
N36 C159 C160 C161 -177.8(4) . . . . ?
C164 C159 C160 C161 0.2(6) . . . . ?
C159 C160 C161 C162 0.0(6) . . . . ?
C160 C161 C162 C163 -0.8(6) . . . . ?
C160 C161 C162 C165 -179.9(4) . . . . ?
C161 C162 C163 C164 1.6(6) . . . . ?
C165 C162 C163 C164 -179.4(4) . . . . ?
C162 C163 C164 C159 -1.4(6) . . . . ?
C160 C159 C164 C163 0.4(6) . . . . ?
N36 C159 C164 C163 178.3(4) . . . . ?
C143 C144 C166 C171 -30.1(4) . . . . ?
C139 C144 C166 C171 152.6(3) . . . . ?
C143 C144 C166 C167 147.0(3) . . . . ?
C139 C144 C166 C167 -30.3(4) . . . . ?
C171 C166 C167 C168 4.7(4) . . . . ?
C144 C166 C167 C168 -172.5(3) . . . . ?
C166 C167 C168 C169 -0.6(4) . . . . ?
C167 C168 C169 N25 173.7(2) . . . . ?
C167 C168 C169 C170 -4.2(4) . . . . ?
N25 C169 C170 C171 -173.2(2) . . . . ?
C168 C169 C170 C171 4.8(4) . . . . ?
C169 C170 C171 C166 -0.7(4) . . . . ?
C167 C166 C171 C170 -4.0(4) . . . . ?
C144 C166 C171 C170 173.2(3) . . . . ?
C178 C173 C174 C175 0.0(4) . . . . ?
N26 C173 C174 C175 178.9(3) . . . . ?
C173 C174 C175 C176 1.1(5) . . . . ?
C174 C175 C176 C177 -2.0(5) . . . . ?
C175 C176 C177 C178 2.0(5) . . . . ?
C174 C173 C178 C177 0.0(4) . . . . ?
N26 C173 C178 C177 -179.0(3) . . . . ?
C174 C173 C178 N27 178.6(2) . . . . ?
N26 C173 C178 N27 -0.4(4) . . . . ?
C176 C177 C178 C173 -0.9(5) . . . . ?
C176 C177 C178 N27 -179.5(3) . . . . ?
C185 C180 C181 C182 0.5(4) . . . . ?
N28 C180 C181 C182 177.1(3) . . . . ?
C180 C181 C182 C183 -0.3(5) . . . . ?
C181 C182 C183 C184 -0.5(5) . . . . ?
C181 C182 C183 C186 -179.0(3) . . . . ?
C182 C183 C184 C185 1.0(4) . . . . ?
C186 C183 C184 C185 179.6(3) . . . . ?
C181 C180 C185 C184 0.0(4) . . . . ?
N28 C180 C185 C184 -176.7(3) . . . . ?
C183 C184 C185 C180 -0.8(4) . . . . ?
C143 C142 C187 C188 -148.3(3) . . . . ?
C141 C142 C187 C188 33.4(4) . . . . ?
C143 C142 C187 C192 34.3(4) . . . . ?
C141 C142 C187 C192 -144.0(3) . . . . ?
C192 C187 C188 C189 0.5(4) . . . . ?
C142 C187 C188 C189 -177.0(3) . . . . ?
C187 C188 C189 C190 0.1(4) . . . . ?
C188 C189 C190 C191 -1.3(4) . . . . ?
C188 C189 C190 N29 178.0(2) . . . . ?
C189 C190 C191 C192 1.9(4) . . . . ?
N29 C190 C191 C192 -177.4(2) . . . . ?
C190 C191 C192 C187 -1.3(4) . . . . ?
C188 C187 C192 C191 0.0(4) . . . . ?
C142 C187 C192 C191 177.5(3) . . . . ?
C199 C194 C195 C196 1.5(5) . . . . ?
N30 C194 C195 C196 -179.4(3) . . . . ?
C194 C195 C196 C197 -2.5(6) . . . . ?
C195 C196 C197 C198 1.1(6) . . . . ?
C196 C197 C198 C199 1.2(5) . . . . ?
C197 C198 C199 C194 -2.1(5) . . . . ?
C197 C198 C199 N31 178.9(3) . . . . ?
C195 C194 C199 C198 0.8(4) . . . . ?
N30 C194 C199 C198 -178.3(3) . . . . ?
C195 C194 C199 N31 179.7(3) . . . . ?
N30 C194 C199 N31 0.6(4) . . . . ?
C206 C201 C202 C203 2.7(7) . . . . ?
N32 C201 C202 C203 -178.9(4) . . . . ?
C201 C202 C203 C204 -7.5(9) . . . . ?
C202 C203 C204 C205 9.6(9) . . . . ?
C202 C203 C204 C207 -176.9(7) . . . . ?
C203 C204 C205 C206 -7.3(9) . . . . ?
C207 C204 C205 C206 178.9(6) . . . . ?
N32 C201 C206 C205 -179.0(4) . . . . ?
C202 C201 C206 C205 -0.5(6) . . . . ?
C204 C205 C206 C201 3.1(8) . . . . ?
C213 C208 C209 C210 0.9(4) . . . . ?
C213 C208 C209 C256 179.6(3) . . . . ?
C208 C209 C210 C211 -2.1(4) . . . . ?
C256 C209 C210 C211 179.2(3) . . . . ?
C209 C210 C211 C212 1.8(4) . . . . ?
C209 C210 C211 C235 -178.8(3) . . . . ?
C210 C211 C212 C213 -0.2(4) . . . . ?
C235 C211 C212 C213 -179.7(3) . . . . ?
C209 C208 C213 C212 0.6(4) . . . . ?
C209 C208 C213 C214 -178.0(3) . . . . ?
C211 C212 C213 C208 -0.9(4) . . . . ?
C211 C212 C213 C214 177.7(2) . . . . ?
C208 C213 C214 C215 30.7(4) . . . . ?
C212 C213 C214 C215 -147.9(3) . . . . ?
C208 C213 C214 C219 -150.9(3) . . . . ?
C212 C213 C214 C219 30.4(4) . . . . ?
C219 C214 C215 C216 -0.4(4) . . . . ?
C213 C214 C215 C216 178.0(3) . . . . ?
C214 C215 C216 C217 0.1(4) . . . . ?
C215 C216 C217 C218 -0.4(4) . . . . ?
C215 C216 C217 N45 -177.0(2) . . . . ?
C216 C217 C218 C219 1.1(4) . . . . ?
N45 C217 C218 C219 177.8(2) . . . . ?
C217 C218 C219 C214 -1.5(4) . . . . ?
C215 C214 C219 C218 1.1(4) . . . . ?
C213 C214 C219 C218 -177.4(2) . . . . ?
C226 C221 C222 C223 -4.7(5) . . . . ?
N46 C221 C222 C223 176.4(3) . . . . ?
C221 C222 C223 C224 3.1(6) . . . . ?
C222 C223 C224 C225 -1.8(6) . . . . ?
C223 C224 C225 C226 2.4(7) . . . . ?
C224 C225 C226 C221 -4.1(6) . . . . ?
C224 C225 C226 N47 -179.9(4) . . . . ?
C222 C221 C226 C225 5.2(5) . . . . ?
N46 C221 C226 C225 -175.8(3) . . . . ?
C222 C221 C226 N47 -178.9(3) . . . . ?
N46 C221 C226 N47 0.1(5) . . . . ?
C233 C228 C229 C230 -6.1(14) . . . . ?
N48 C228 C229 C230 175.5(9) . . . . ?
C228 C229 C230 C231 11.8(19) . . . . ?
C229 C230 C231 C232 -13.9(18) . . . . ?
C229 C230 C231 C234 -177.6(12) . . . . ?
C230 C231 C232 C233 11.0(13) . . . . ?
C234 C231 C232 C233 174.2(8) . . . . ?
C229 C228 C233 C232 3.8(12) . . . . ?
N48 C228 C233 C232 -177.7(7) . . . . ?
C231 C232 C233 C228 -6.7(12) . . . . ?
C210 C211 C235 C236 140.2(3) . . . . ?
C212 C211 C235 C236 -40.3(4) . . . . ?
C210 C211 C235 C240 -42.8(4) . . . . ?
C212 C211 C235 C240 136.6(3) . . . . ?
C240 C235 C236 C237 -2.7(4) . . . . ?
C211 C235 C236 C237 174.4(3) . . . . ?
C235 C236 C237 C238 2.0(4) . . . . ?
C236 C237 C238 N37 176.9(2) . . . . ?
C236 C237 C238 C239 -0.9(4) . . . . ?
C237 C238 C239 C240 0.7(4) . . . . ?
N37 C238 C239 C240 -177.1(2) . . . . ?
C238 C239 C240 C235 -1.5(4) . . . . ?
C236 C235 C240 C239 2.4(4) . . . . ?
C211 C235 C240 C239 -174.6(2) . . . . ?
C247 C242 C243 C244 1.0(4) . . . . ?
N38 C242 C243 C244 179.4(2) . . . . ?
C242 C243 C244 C245 -2.5(4) . . . . ?
C243 C244 C245 C246 1.9(4) . . . . ?
C244 C245 C246 C247 0.3(4) . . . . ?
C243 C242 C247 C246 1.2(4) . . . . ?
N38 C242 C247 C246 -177.3(2) . . . . ?
C243 C242 C247 N39 -179.9(2) . . . . ?
N38 C242 C247 N39 1.6(3) . . . . ?
C245 C246 C247 C242 -1.8(4) . . . . ?
C245 C246 C247 N39 179.2(2) . . . . ?
N40 C249 C250 C251 175.9(5) . . . . ?
C254 C249 C250 C251 -2.2(7) . . . . ?
C249 C250 C251 C252 3.2(9) . . . . ?
C250 C251 C252 C253 -1.5(9) . . . . ?
C250 C251 C252 C255 176.4(6) . . . . ?
C251 C252 C253 C254 -1.1(8) . . . . ?
C255 C252 C253 C254 -179.0(6) . . . . ?
C252 C253 C254 C249 2.0(7) . . . . ?
C250 C249 C254 C253 -0.4(6) . . . . ?
N40 C249 C254 C253 -178.6(4) . . . . ?
C208 C209 C256 C261 0.0(5) . . . . ?
C210 C209 C256 C261 178.7(3) . . . . ?
C208 C209 C256 C257 179.3(3) . . . . ?
C210 C209 C256 C257 -2.0(4) . . . . ?
C261 C256 C257 C258 2.0(4) . . . . ?
C209 C256 C257 C258 -177.3(3) . . . . ?
C256 C257 C258 C259 0.1(4) . . . . ?
C257 C258 C259 C260 -2.2(4) . . . . ?
C257 C258 C259 N41 175.5(2) . . . . ?
C258 C259 C260 C261 2.2(5) . . . . ?
N41 C259 C260 C261 -175.8(3) . . . . ?
C257 C256 C261 C260 -2.0(5) . . . . ?
C209 C256 C261 C260 177.3(3) . . . . ?
C259 C260 C261 C256 0.0(6) . . . . ?
N42 C263 C264 C265 178.3(3) . . . . ?
C268 C263 C264 C265 -0.2(4) . . . . ?
C263 C264 C265 C266 -0.9(5) . . . . ?
C264 C265 C266 C267 -0.4(5) . . . . ?
C265 C266 C267 C268 2.7(5) . . . . ?
C266 C267 C268 N43 177.6(3) . . . . ?
C266 C267 C268 C263 -3.6(4) . . . . ?
C264 C263 C268 C267 2.3(4) . . . . ?
N42 C263 C268 C267 -176.2(2) . . . . ?
C264 C263 C268 N43 -178.9(2) . . . . ?
N42 C263 C268 N43 2.6(4) . . . . ?
C275 C270 C271 C272 0.0 . . . . ?
N44 C270 C271 C272 -178.0(3) . . . . ?
C270 C271 C272 C273 0.0 . . . . ?
C271 C272 C273 C274 0.0 . . . . ?
C271 C272 C273 C276 179.8(7) . . . . ?
C272 C273 C274 C275 0.0 . . . . ?
C276 C273 C274 C275 -179.9(6) . . . . ?
C273 C274 C275 C270 0.0 . . . . ?
C271 C270 C275 C274 0.0 . . . . ?
N44 C270 C275 C274 178.1(3) . . . . ?
N49 C277 C278 C279 -169.6(4) . . . . ?
C277 C278 C279 C280 -171.2(5) . . . . ?
N49 C281 C282 C283 166.9(4) . . . . ?
C281 C282 C283 C284 175.7(6) . . . . ?
N49 C285 C286 C287 -170.7(5) . . . . ?
C285 C286 C287 C288 69.2(9) . . . . ?
N49 C289 C290 C291 175.8(4) . . . . ?
C289 C290 C291 C292 -66.8(6) . . . . ?
N50 C293 C294 C295 -176.3(3) . . . . ?
C293 C294 C295 C296 176.8(4) . . . . ?
N50 C297 C298 C299 -179.1(3) . . . . ?
C297 C298 C299 C300 66.6(5) . . . . ?
N50 C301 C302 C303 -167.5(4) . . . . ?
C301 C302 C303 C304 -175.8(6) . . . . ?
N50 C305 C306 C307 163.3(3) . . . . ?
C305 C306 C307 C308 -77.6(5) . . . . ?
N51 C309 C310 C311 162.3(3) . . . . ?
C309 C310 C311 C312 -174.0(4) . . . . ?
N51 C313 C314 C315 169.2(4) . . . . ?
C313 C314 C315 C316 -174.6(4) . . . . ?
N51 C317 C318 C319 175.7(4) . . . . ?
C317 C318 C319 C320 177.5(5) . . . . ?
N52 C325 C326 C327 -179.4(4) . . . . ?
C325 C326 C327 C328 174.2(5) . . . . ?
N52 C329 C330 C331 -175.2(4) . . . . ?
C329 C330 C331 C332 177.9(4) . . . . ?
N52 C333 C334 C335 179.2(4) . . . . ?
C333 C334 C335 C336 178.9(4) . . . . ?
N52 C337 C338 C339 -173.2(5) . . . . ?
N53 C341 C342 C343 171.8(4) . . . . ?
C341 C342 C343 C344 -65.0(6) . . . . ?
N53 C345 C346 C347 178.8(3) . . . . ?
C345 C346 C347 C348 -71.6(4) . . . . ?
N53 C349 C350 C351 172.3(3) . . . . ?
C349 C350 C351 C352 65.3(4) . . . . ?
N53 C353 C354 C355 -168.1(3) . . . . ?
N54 C357 C358 C359 -179.3(3) . . . . ?
C357 C358 C359 C360 -173.9(3) . . . . ?
N54 C361 C362 C363 -175.3(3) . . . . ?
C361 C362 C363 C364 -166.5(4) . . . . ?
N54 C365 C366 C367 -175.2(3) . . . . ?
C365 C366 C367 C368 -58.1(4) . . . . ?
N54 C369 C370 C371 175.5(2) . . . . ?
C369 C370 C371 C372 179.9(3) . . . . ?
N55 C373 C374 C375 157.7(7) . . . . ?
C373 C374 C375 C376 178.5(7) . . . . ?
N55 C377 C378 C379 -144.3(6) . . . . ?
C377 C378 C379 C380 74.8(10) . . . . ?
N55 C385 C386 C387 -176.1(7) . . . . ?
N56 C389 C390 C391 164.8(3) . . . . ?
C389 C390 C391 C392 175.7(3) . . . . ?
N56 C393 C394 C395 -164.5(3) . . . . ?
C393 C394 C395 C396 178.4(3) . . . . ?
N56 C397 C398 C399 -178.2(4) . . . . ?
C397 C398 C399 C400 175.4(7) . . . . ?
N56 C401 C402 C403 -169.2(3) . . . . ?
C401 C402 C403 C404 -177.0(4) . . . . ?
N57 C405 C406 C407 176.8(4) . . . . ?
C405 C406 C407 C408 -70.7(5) . . . . ?
N57 C409 C410 C411 -170.9(4) . . . . ?
C409 C410 C411 C412 -174.5(5) . . . . ?
N57 C413 C414 C415 -172.0(4) . . . . ?
C413 C414 C415 C416 -168.9(4) . . . . ?
N57 C417 C418 C419 171.7(6) . . . . ?
C417 C418 C419 C420 177.3(8) . . . . ?
N58 C421 C422 C423 -170.0(3) . . . . ?
C421 C422 C423 C424 72.5(4) . . . . ?
N58 C425 C426 C427 -178.0(4) . . . . ?
C425 C426 C427 C428 177.6(4) . . . . ?
N58 C429 C430 C431 165.0(3) . . . . ?
C429 C430 C431 C432 55.1(4) . . . . ?
N58 C433 C434 C435 -167.7(2) . . . . ?
C433 C434 C435 C436 -170.7(3) . . . . ?
N59 C437 C438 C439 -165.6(9) . . . . ?
C441 C437 C438 C439 153.6(10) . . . . ?
N59 C441 C442 C443 -112(3) . . . . ?
C437 C441 C442 C443 -169.2(16) . . . . ?
N59 C445 C446 C447 77.1(14) . . . . ?
N60 C453 C454 C455 176.2(3) . . . . ?
C453 C454 C455 C456 174.7(4) . . . . ?
N60 C457 C458 C459 167.4(5) . . . . ?
C457 C458 C459 C460 155.9(7) . . . . ?
N60 C461 C462 C463 -167.6(5) . . . . ?
C461 C462 C463 C464 -179.6(9) . . . . ?
N60 C465 C466 C467 -178.5(5) . . . . ?
C465 C466 C467 C468 176.0(7) . . . . ?
O1 C13 N1 C10 1.1(4) . . . . ?
N2 C13 N1 C10 -178.4(2) . . . . ?
C11 C10 N1 C13 13.1(4) . . . . ?
C9 C10 N1 C13 -166.4(2) . . . . ?
O1 C13 N2 C14 5.1(4) . . . . ?
N1 C13 N2 C14 -175.5(2) . . . . ?
C15 C14 N2 C13 8.1(4) . . . . ?
C19 C14 N2 C13 -173.2(2) . . . . ?
O2 C20 N3 C19 1.0(5) . . . . ?
N4 C20 N3 C19 -175.4(3) . . . . ?
C18 C19 N3 C20 -32.3(4) . . . . ?
C14 C19 N3 C20 146.9(3) . . . . ?
O2 C20 N4 C21 6.6(5) . . . . ?
N3 C20 N4 C21 -177.0(3) . . . . ?
C22 C21 N4 C20 -147.2(3) . . . . ?
C26 C21 N4 C20 33.4(5) . . . . ?
O3 C34 N5 C31 9.5(4) . . . . ?
N6 C34 N5 C31 -169.0(2) . . . . ?
C32 C31 N5 C34 160.2(2) . . . . ?
C30 C31 N5 C34 -18.0(4) . . . . ?
O3 C34 N6 C35 3.8(4) . . . . ?
N5 C34 N6 C35 -177.6(2) . . . . ?
C36 C35 N6 C34 11.1(4) . . . . ?
C40 C35 N6 C34 -171.3(2) . . . . ?
O4 C41 N7 C40 2.4(5) . . . . ?
N8 C41 N7 C40 -174.1(3) . . . . ?
C39 C40 N7 C41 -38.7(4) . . . . ?
C35 C40 N7 C41 142.1(3) . . . . ?
O4 C41 N8 C42 -0.3(5) . . . . ?
N7 C41 N8 C42 176.2(3) . . . . ?
C47 C42 N8 C41 -125.1(4) . . . . ?
C43 C42 N8 C41 55.3(5) . . . . ?
O5 C55 N9 C52 12.5(4) . . . . ?
N10 C55 N9 C52 -167.2(2) . . . . ?
C51 C52 N9 C55 24.1(4) . . . . ?
C53 C52 N9 C55 -159.1(2) . . . . ?
O5 C55 N10 C56 3.2(4) . . . . ?
N9 C55 N10 C56 -177.1(2) . . . . ?
C61 C56 N10 C55 -161.1(3) . . . . ?
C57 C56 N10 C55 20.3(4) . . . . ?
O6 C62 N11 C61 -7.0(4) . . . . ?
N12 C62 N11 C61 173.1(2) . . . . ?
C60 C61 N11 C62 -37.1(4) . . . . ?
C56 C61 N11 C62 145.3(3) . . . . ?
O6 C62 N12 C63 12.1(5) . . . . ?
N11 C62 N12 C63 -168.1(2) . . . . ?
C64 C63 N12 C62 -171.7(3) . . . . ?
C68 C63 N12 C62 9.3(5) . . . . ?
O7 C124 N13 C121 -1.2(5) . . . . ?
N14 C124 N13 C121 176.6(3) . . . . ?
C122 C121 N13 C124 -156.9(3) . . . . ?
C120 C121 N13 C124 25.9(4) . . . . ?
O7 C124 N14 C125 8.1(5) . . . . ?
N13 C124 N14 C125 -169.6(3) . . . . ?
C126 C125 N14 C124 15.2(5) . . . . ?
C130 C125 N14 C124 -165.2(3) . . . . ?
O8 C131 N15 C130 3.8(4) . . . . ?
N16 C131 N15 C130 -176.7(2) . . . . ?
C129 C130 N15 C131 -30.2(4) . . . . ?
C125 C130 N15 C131 152.8(3) . . . . ?
O8 C131 N16 C132 1.3(5) . . . . ?
N15 C131 N16 C132 -178.2(3) . . . . ?
C133 C132 N16 C131 33.6(5) . . . . ?
C137 C132 N16 C131 -150.4(3) . . . . ?
C99 C100 N17 C103 -143.6(3) . . . . ?
C101 C100 N17 C103 39.5(4) . . . . ?
O9 C103 N17 C100 2.6(4) . . . . ?
N18 C103 N17 C100 -176.9(2) . . . . ?
O9 C103 N18 C104 1.2(5) . . . . ?
N17 C103 N18 C104 -179.3(3) . . . . ?
C105 C104 N18 C103 10.8(5) . . . . ?
C109 C104 N18 C103 -168.8(3) . . . . ?
O10 C110 N19 C109 -1.2(5) . . . . ?
N20 C110 N19 C109 179.5(3) . . . . ?
C108 C109 N19 C110 -39.5(5) . . . . ?
C104 C109 N19 C110 142.1(3) . . . . ?
O10 C110 N20 C111 6.1(5) . . . . ?
N19 C110 N20 C111 -174.5(3) . . . . ?
C112 C111 N20 C110 22.4(5) . . . . ?
C116 C111 N20 C110 -158.1(3) . . . . ?
O11 C82 N21 C79 0.8(4) . . . . ?
N22 C82 N21 C79 -178.8(2) . . . . ?
C80 C79 N21 C82 -164.1(2) . . . . ?
C78 C79 N21 C82 17.0(4) . . . . ?
O11 C82 N22 C83 -1.9(4) . . . . ?
N21 C82 N22 C83 177.8(2) . . . . ?
C88 C83 N22 C82 -176.1(3) . . . . ?
C84 C83 N22 C82 4.4(4) . . . . ?
O12 C89 N23 C88 5.2(4) . . . . ?
N24 C89 N23 C88 -174.7(3) . . . . ?
C83 C88 N23 C89 154.8(3) . . . . ?
C87 C88 N23 C89 -26.0(4) . . . . ?
O12 C89 N24 C90 -1.9(5) . . . . ?
N23 C89 N24 C90 178.0(3) . . . . ?
C91 C90 N24 C89 33.9(5) . . . . ?
C95 C90 N24 C89 -145.2(3) . . . . ?
O13 C172 N25 C169 -1.3(4) . . . . ?
N26 C172 N25 C169 179.3(2) . . . . ?
C170 C169 N25 C172 -148.6(3) . . . . ?
C168 C169 N25 C172 33.6(4) . . . . ?
O13 C172 N26 C173 1.7(4) . . . . ?
N25 C172 N26 C173 -178.9(2) . . . . ?
C178 C173 N26 C172 -161.7(2) . . . . ?
C174 C173 N26 C172 19.3(4) . . . . ?
O14 C179 N27 C178 -1.4(4) . . . . ?
N28 C179 N27 C178 179.3(2) . . . . ?
C173 C178 N27 C179 149.0(3) . . . . ?
C177 C178 N27 C179 -32.5(4) . . . . ?
O14 C179 N28 C180 6.7(4) . . . . ?
N27 C179 N28 C180 -174.1(2) . . . . ?
C185 C180 N28 C179 -148.5(3) . . . . ?
C181 C180 N28 C179 35.0(4) . . . . ?
O15 C193 N29 C190 2.0(4) . . . . ?
N30 C193 N29 C190 -175.7(2) . . . . ?
C191 C190 N29 C193 -45.0(3) . . . . ?
C189 C190 N29 C193 135.7(3) . . . . ?
O15 C193 N30 C194 -0.5(4) . . . . ?
N29 C193 N30 C194 177.2(2) . . . . ?
C195 C194 N30 C193 22.9(4) . . . . ?
C199 C194 N30 C193 -158.1(3) . . . . ?
O16 C200 N31 C199 -2.4(5) . . . . ?
N32 C200 N31 C199 179.6(3) . . . . ?
C198 C199 N31 C200 -27.4(4) . . . . ?
C194 C199 N31 C200 153.6(3) . . . . ?
O16 C200 N32 C201 6.0(5) . . . . ?
N31 C200 N32 C201 -175.9(3) . . . . ?
C206 C201 N32 C200 -175.4(3) . . . . ?
C202 C201 N32 C200 6.2(6) . . . . ?
O17 C151 N33 C148 11.8(4) . . . . ?
N34 C151 N33 C148 -169.1(2) . . . . ?
C149 C148 N33 C151 21.5(4) . . . . ?
C147 C148 N33 C151 -164.5(2) . . . . ?
C153 C152 N34 C151 19.2(4) . . . . ?
C157 C152 N34 C151 -162.3(2) . . . . ?
O17 C151 N34 C152 8.9(4) . . . . ?
N33 C151 N34 C152 -170.2(2) . . . . ?
O18 C158 N35 C157 7.5(5) . . . . ?
N36 C158 N35 C157 -173.8(3) . . . . ?
C156 C157 N35 C158 -28.3(5) . . . . ?
C152 C157 N35 C158 154.5(3) . . . . ?
O18 C158 N36 C159 0.5(5) . . . . ?
N35 C158 N36 C159 -178.2(3) . . . . ?
C160 C159 N36 C158 -148.4(4) . . . . ?
C164 C159 N36 C158 33.8(6) . . . . ?
O19 C241 N37 C238 7.5(4) . . . . ?
N38 C241 N37 C238 -172.9(2) . . . . ?
C237 C238 N37 C241 41.4(4) . . . . ?
C239 C238 N37 C241 -140.8(2) . . . . ?
O19 C241 N38 C242 -3.3(4) . . . . ?
N37 C241 N38 C242 177.2(2) . . . . ?
C243 C242 N38 C241 24.4(4) . . . . ?
C247 C242 N38 C241 -157.2(2) . . . . ?
O20 C248 N39 C247 -4.7(4) . . . . ?
N40 C248 N39 C247 175.4(2) . . . . ?
C242 C247 N39 C248 153.1(3) . . . . ?
C246 C247 N39 C248 -28.0(4) . . . . ?
O20 C248 N40 C249 6.2(5) . . . . ?
N39 C248 N40 C249 -173.9(3) . . . . ?
C250 C249 N40 C248 13.3(6) . . . . ?
C254 C249 N40 C248 -168.6(3) . . . . ?
O23 C262 N41 C259 18.0(4) . . . . ?
N42 C262 N41 C259 -164.1(2) . . . . ?
C260 C259 N41 C262 174.7(3) . . . . ?
C258 C259 N41 C262 -3.0(4) . . . . ?
O23 C262 N42 C263 3.6(4) . . . . ?
N41 C262 N42 C263 -174.4(2) . . . . ?
C264 C263 N42 C262 -5.1(4) . . . . ?
C268 C263 N42 C262 173.3(2) . . . . ?
O24 C269 N43 C268 7.0(6) . . . . ?
N44 C269 N43 C268 -172.9(3) . . . . ?
C267 C268 N43 C269 -34.1(4) . . . . ?
C263 C268 N43 C269 147.2(3) . . . . ?
O24 C269 N44 C270 16.3(7) . . . . ?
N43 C269 N44 C270 -163.9(3) . . . . ?
C271 C270 N44 C269 -2.7(5) . . . . ?
C275 C270 N44 C269 179.2(4) . . . . ?
O21 C220 N45 C217 3.1(4) . . . . ?
N46 C220 N45 C217 -175.0(2) . . . . ?
C218 C217 N45 C220 143.9(3) . . . . ?
C216 C217 N45 C220 -39.6(4) . . . . ?
O21 C220 N46 C221 -3.0(5) . . . . ?
N45 C220 N46 C221 175.0(3) . . . . ?
C222 C221 N46 C220 17.2(5) . . . . ?
C226 C221 N46 C220 -161.7(3) . . . . ?
O22 C227 N47 C226 -4.5(7) . . . . ?
N48 C227 N47 C226 176.4(4) . . . . ?
C225 C226 N47 C227 -37.7(6) . . . . ?
C221 C226 N47 C227 146.4(4) . . . . ?
O22 C227 N48 C228 4.1(9) . . . . ?
N47 C227 N48 C228 -176.8(5) . . . . ?
C233 C228 N48 C227 -156.8(6) . . . . ?
C229 C228 N48 C227 21.6(10) . . . . ?
C282 C281 N49 C285 -65.7(5) . . . . ?
C282 C281 N49 C277 55.3(5) . . . . ?
C282 C281 N49 C289 175.3(4) . . . . ?
C286 C285 N49 C281 -51.2(6) . . . . ?
C286 C285 N49 C277 -174.8(4) . . . . ?
C286 C285 N49 C289 65.2(5) . . . . ?
C278 C277 N49 C281 66.7(5) . . . . ?
C278 C277 N49 C285 -169.7(4) . . . . ?
C278 C277 N49 C289 -50.2(5) . . . . ?
C290 C289 N49 C281 -178.4(4) . . . . ?
C290 C289 N49 C285 61.0(5) . . . . ?
C290 C289 N49 C277 -57.3(5) . . . . ?
C294 C293 N50 C297 -49.9(4) . . . . ?
C294 C293 N50 C301 67.8(4) . . . . ?
C294 C293 N50 C305 -173.4(3) . . . . ?
C298 C297 N50 C293 -53.1(4) . . . . ?
C298 C297 N50 C301 -169.6(3) . . . . ?
C298 C297 N50 C305 70.1(4) . . . . ?
C302 C301 N50 C293 -168.7(4) . . . . ?
C302 C301 N50 C297 -48.6(5) . . . . ?
C302 C301 N50 C305 72.3(5) . . . . ?
C306 C305 N50 C293 -68.0(4) . . . . ?
C306 C305 N50 C297 167.9(3) . . . . ?
C306 C305 N50 C301 48.5(4) . . . . ?
C318 C317 N51 C321 62.1(5) . . . . ?
C318 C317 N51 C309 -177.6(4) . . . . ?
C318 C317 N51 C313 -60.7(5) . . . . ?
C322 C321 N51 C317 66.6(5) . . . . ?
C322 C321 N51 C309 -51.9(5) . . . . ?
C322 C321 N51 C313 -170.5(4) . . . . ?
C310 C309 N51 C317 -175.5(3) . . . . ?
C310 C309 N51 C321 -54.7(5) . . . . ?
C310 C309 N51 C313 65.6(4) . . . . ?
C314 C313 N51 C317 -48.7(5) . . . . ?
C314 C313 N51 C321 -171.8(4) . . . . ?
C314 C313 N51 C309 68.0(5) . . . . ?
C326 C325 N52 C337 -67.5(5) . . . . ?
C326 C325 N52 C333 172.0(3) . . . . ?
C326 C325 N52 C329 51.5(4) . . . . ?
C338 C337 N52 C325 -170.0(5) . . . . ?
C338 C337 N52 C333 -50.6(6) . . . . ?
C338 C337 N52 C329 70.6(6) . . . . ?
C334 C333 N52 C325 63.3(5) . . . . ?
C334 C333 N52 C337 -55.6(5) . . . . ?
C334 C333 N52 C329 -176.4(4) . . . . ?
C330 C329 N52 C325 57.5(5) . . . . ?
C330 C329 N52 C337 175.9(4) . . . . ?
C330 C329 N52 C333 -62.4(5) . . . . ?
C350 C349 N53 C341 177.2(3) . . . . ?
C350 C349 N53 C345 55.7(4) . . . . ?
C350 C349 N53 C353 -62.0(4) . . . . ?
C342 C341 N53 C349 176.3(3) . . . . ?
C342 C341 N53 C345 -61.5(4) . . . . ?
C342 C341 N53 C353 56.2(4) . . . . ?
C346 C345 N53 C349 62.7(4) . . . . ?
C346 C345 N53 C341 -56.9(4) . . . . ?
C346 C345 N53 C353 -177.5(3) . . . . ?
C354 C353 N53 C349 -55.6(4) . . . . ?
C354 C353 N53 C341 63.0(4) . . . . ?
C354 C353 N53 C345 -176.6(3) . . . . ?
C358 C357 N54 C361 -53.2(3) . . . . ?
C358 C357 N54 C369 -172.9(3) . . . . ?
C358 C357 N54 C365 66.5(3) . . . . ?
C362 C361 N54 C357 -51.3(4) . . . . ?
C362 C361 N54 C369 68.4(3) . . . . ?
C362 C361 N54 C365 -170.9(3) . . . . ?
C370 C369 N54 C357 -69.5(3) . . . . ?
C370 C369 N54 C361 168.8(3) . . . . ?
C370 C369 N54 C365 49.5(3) . . . . ?
C366 C365 N54 C357 177.4(3) . . . . ?
C366 C365 N54 C361 -60.9(3) . . . . ?
C366 C365 N54 C369 58.4(3) . . . . ?
C386 C385 N55 C381 -171.7(6) . . . . ?
C386 C385 N55 C373 61.0(9) . . . . ?
C386 C385 N55 C377 -54.4(8) . . . . ?
C382 C381 N55 C385 -178.1(10) . . . . ?
C382 C381 N55 C373 -50.7(12) . . . . ?
C382 C381 N55 C377 67.3(11) . . . . ?
C374 C373 N55 C385 70.7(9) . . . . ?
C374 C373 N55 C381 -56.0(9) . . . . ?
C374 C373 N55 C377 -175.3(6) . . . . ?
C378 C377 N55 C385 -53.9(8) . . . . ?
C378 C377 N55 C381 65.0(8) . . . . ?
C378 C377 N55 C373 -173.3(7) . . . . ?
C398 C397 N56 C393 -64.4(4) . . . . ?
C398 C397 N56 C401 53.6(4) . . . . ?
C398 C397 N56 C389 174.4(3) . . . . ?
C394 C393 N56 C397 -59.8(3) . . . . ?
C394 C393 N56 C401 178.4(3) . . . . ?
C394 C393 N56 C389 58.1(3) . . . . ?
C402 C401 N56 C397 54.3(4) . . . . ?
C402 C401 N56 C393 175.3(3) . . . . ?
C402 C401 N56 C389 -63.7(4) . . . . ?
C390 C389 N56 C397 167.0(2) . . . . ?
C390 C389 N56 C393 46.3(3) . . . . ?
C390 C389 N56 C401 -71.3(3) . . . . ?
C406 C405 N57 C409 -56.2(5) . . . . ?
C406 C405 N57 C413 -178.0(4) . . . . ?
C406 C405 N57 C417 63.1(5) . . . . ?
C410 C409 N57 C405 -52.8(5) . . . . ?
C410 C409 N57 C413 66.6(5) . . . . ?
C410 C409 N57 C417 -174.4(4) . . . . ?
C414 C413 N57 C405 -171.7(4) . . . . ?
C414 C413 N57 C409 66.5(5) . . . . ?
C414 C413 N57 C417 -51.5(5) . . . . ?
C418 C417 N57 C405 59.9(5) . . . . ?
C418 C417 N57 C409 -178.3(4) . . . . ?
C418 C417 N57 C413 -57.8(5) . . . . ?
C426 C425 N58 C433 177.6(3) . . . . ?
C426 C425 N58 C429 -60.6(3) . . . . ?
C426 C425 N58 C421 56.1(3) . . . . ?
C434 C433 N58 C425 -173.7(2) . . . . ?
C434 C433 N58 C429 64.3(3) . . . . ?
C434 C433 N58 C421 -52.0(3) . . . . ?
C430 C429 N58 C425 -65.2(3) . . . . ?
C430 C429 N58 C433 54.2(3) . . . . ?
C430 C429 N58 C421 174.2(3) . . . . ?
C422 C421 N58 C425 58.8(3) . . . . ?
C422 C421 N58 C433 -60.3(3) . . . . ?
C422 C421 N58 C429 179.6(3) . . . . ?
C442 C441 N59 C437 -92(2) . . . . ?
C442 C441 N59 C445 160.9(19) . . . . ?
C437 C441 N59 C445 -107.3(12) . . . . ?
C442 C441 N59 C472 19(3) . . . . ?
C437 C441 N59 C472 110.4(11) . . . . ?
C438 C437 N59 C441 -64.7(11) . . . . ?
C438 C437 N59 C445 56.0(10) . . . . ?
C441 C437 N59 C445 120.6(12) . . . . ?
C438 C437 N59 C472 179.6(10) . . . . ?
C441 C437 N59 C472 -115.8(13) . . . . ?
C446 C445 N59 C441 -166.7(14) . . . . ?
C446 C445 N59 C437 97.3(11) . . . . ?
C446 C445 N59 C472 -23.8(16) . . . . ?
C466 C465 N60 C453 -61.2(5) . . . . ?
C466 C465 N60 C461 57.9(5) . . . . ?
C466 C465 N60 C457 175.3(4) . . . . ?
C454 C453 N60 C465 -62.7(4) . . . . ?
C454 C453 N60 C461 175.5(3) . . . . ?
C454 C453 N60 C457 59.1(5) . . . . ?
C462 C461 N60 C465 58.4(5) . . . . ?
C462 C461 N60 C453 -179.5(4) . . . . ?
C462 C461 N60 C457 -60.0(6) . . . . ?
C458 C457 N60 C465 43.1(7) . . . . ?
C458 C457 N60 C453 -80.5(7) . . . . ?
C458 C457 N60 C461 163.3(6) . . . . ?
