#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:28:40 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/74/7157490.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_7157490
loop_
_publ_author_name
'Danjo, Hiroshi'
'Masuda, Yuhki'
'Kidena, Yuki'
'Kawahata, Masatoshi'
'Ohara, Kazuaki'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Preparation of cage-shaped hexakis(spiroborate)s.
;
_journal_issue                   19
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3717
_journal_page_last               3723
_journal_paper_doi               10.1039/d0ob00518e
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C223.49 H272.13 B6 N6.66 O25.16'
_chemical_formula_weight         3519.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.11(3)
_cell_angle_beta                 107.86(3)
_cell_angle_gamma                110.03(3)
_cell_formula_units_Z            4
_cell_length_a                   27.909(6)
_cell_length_b                   32.780(7)
_cell_length_c                   34.958(7)
_cell_measurement_reflns_used    59104
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.744
_cell_measurement_theta_min      23.249
_cell_volume                     26098(16)
_computing_cell_refinement       'HKL 2000'
_computing_data_collection       'HKL 2000'
_computing_data_reduction        'HKL 2000'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS-2013
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'ADSC QUANTUM 315'
_diffrn_measurement_method       'PHI SCAN'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            59104
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        23.249
_diffrn_reflns_theta_max         23.249
_diffrn_reflns_theta_min         0.911
_diffrn_source                   'SPring-8 BL38B1 beamline'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.896
_exptl_crystal_description       block
_exptl_crystal_F_000             7564
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4670
_refine_ls_number_reflns         59104
_refine_ls_number_restraints     1361
_refine_ls_restrained_S_all      1.873
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.1400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4052
_refine_ls_wR_factor_ref         0.4269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43636
_reflns_number_total             59104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00518e2.cif
_cod_data_source_block           nctba_sq
_cod_depositor_comments
'Adding full bibliography for 7157489--7157490.cif.'
_cod_original_cell_volume        26097(12)
_cod_database_code               7157490
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.33619(19) 1.03327(14) 0.33545(13) 0.1005(10) Uani 1 1 d . . . . .
C2 C 0.36914(19) 1.06965(15) 0.32730(14) 0.1051(11) Uani 1 1 d . . . . .
C3 C 0.34409(19) 1.08256(15) 0.29526(14) 0.1084(11) Uani 1 1 d . . . . .
H3 H 0.366314 1.106805 0.289847 0.130 Uiso 1 1 calc R U . . .
C4 C 0.28477(19) 1.05901(14) 0.27068(12) 0.1018(11) Uani 1 1 d . . . . .
C5 C 0.25796(19) 1.07270(15) 0.23726(14) 0.1077(11) Uani 1 1 d . . . . .
C6 C 0.2898(2) 1.10881(16) 0.22722(15) 0.1187(13) Uani 1 1 d . . . . .
H6 H 0.329185 1.124008 0.241980 0.142 Uiso 1 1 calc R U . . .
C7 C 0.2635(2) 1.12141(17) 0.19634(17) 0.1235(14) Uani 1 1 d . . . . .
C8 C 0.2047(3) 1.10017(19) 0.17381(17) 0.1287(15) Uani 1 1 d . . . . .
C9 C 0.1719(2) 1.06482(17) 0.18210(15) 0.1245(14) Uani 1 1 d . . . . .
H9 H 0.132638 1.050394 0.166858 0.149 Uiso 1 1 calc R U . . .
C10 C 0.1978(2) 1.05016(15) 0.21390(13) 0.1087(12) Uani 1 1 d . . . . .
C11 C 0.1632(2) 1.01208(15) 0.22249(14) 0.1091(12) Uani 1 1 d . . . . .
C12 C 0.1041(2) 0.98891(17) 0.19979(15) 0.1240(14) Uani 1 1 d . . . . .
H12 H 0.086223 0.998208 0.179040 0.149 Uiso 1 1 calc R U . . .
C13 C 0.0723(2) 0.95312(17) 0.20755(15) 0.1219(14) Uani 1 1 d . . . . .
C14 C 0.0985(2) 0.93781(15) 0.23766(14) 0.1145(13) Uani 1 1 d . . . . .
C15 C 0.1562(2) 0.95923(14) 0.26071(13) 0.1096(12) Uani 1 1 d . . . . .
H15 H 0.173207 0.948791 0.280733 0.132 Uiso 1 1 calc R U . . .
C16 C 0.18975(19) 0.99759(14) 0.25374(13) 0.1051(11) Uani 1 1 d . . . . .
C17 C 0.25191(18) 1.02198(13) 0.27882(12) 0.1008(11) Uani 1 1 d . . . . .
C18 C 0.27931(19) 1.00935(14) 0.31172(13) 0.1038(11) Uani 1 1 d . . . . .
H18 H 0.258063 0.984477 0.316999 0.125 Uiso 1 1 calc R U . . .
C19 C 0.2558(2) 1.19163(17) 0.06241(15) 0.1162(13) Uani 1 1 d . . . . .
C20 C 0.2488(2) 1.18500(17) 0.09755(17) 0.1195(14) Uani 1 1 d . . . . .
C21 C 0.2495(2) 1.2201(2) 0.13216(18) 0.1328(15) Uani 1 1 d . . . . .
C22 C 0.2565(3) 1.2618(2) 0.13088(19) 0.1393(16) Uani 1 1 d . . . . .
H22 H 0.257283 1.284622 0.153726 0.167 Uiso 1 1 calc R U . . .
C23 C 0.2627(2) 1.27196(19) 0.09542(18) 0.1276(14) Uani 1 1 d . . . . .
C24 C 0.2698(3) 1.3152(2) 0.0929(2) 0.154(2) Uani 1 1 d . . . . .
H24 H 0.271099 1.338548 0.115675 0.185 Uiso 1 1 calc R U . . .
C25 C 0.2747(3) 1.3243(2) 0.0589(3) 0.171(2) Uani 1 1 d . . . . .
H25 H 0.280697 1.354089 0.059023 0.205 Uiso 1 1 calc R U . . .
C26 C 0.2711(3) 1.2910(2) 0.0242(2) 0.154(2) Uani 1 1 d . . . . .
H26 H 0.272813 1.297502 0.000103 0.185 Uiso 1 1 calc R U . . .
C27 C 0.2649(2) 1.24712(18) 0.02440(18) 0.1374(16) Uani 1 1 d . . . . .
H27 H 0.263049 1.224489 0.000755 0.165 Uiso 1 1 calc R U . . .
C28 C 0.2613(2) 1.23688(17) 0.06076(16) 0.1185(13) Uani 1 1 d . . . . .
C29 C 0.26021(19) 1.15590(16) 0.02942(14) 0.1093(12) Uani 1 1 d . . . . .
C30 C 0.3044(2) 1.16877(19) 0.01877(18) 0.1311(15) Uani 1 1 d . . . . .
H30 H 0.331992 1.200359 0.032039 0.157 Uiso 1 1 calc R U . . .
C31 C 0.3085(2) 1.1350(2) -0.0118(2) 0.1391(17) Uani 1 1 d . . . . .
H31 H 0.339069 1.145023 -0.018617 0.167 Uiso 1 1 calc R U . . .
C32 C 0.26941(19) 1.08707(15) -0.03288(15) 0.1106(12) Uani 1 1 d . . . . .
C33 C 0.2251(2) 1.07592(19) -0.02080(19) 0.1327(15) Uani 1 1 d . . . . .
H33 H 0.197169 1.044465 -0.033742 0.159 Uiso 1 1 calc R U . . .
C34 C 0.2206(2) 1.1086(2) 0.00887(19) 0.1337(15) Uani 1 1 d . . . . .
H34 H 0.189885 1.098864 0.015578 0.160 Uiso 1 1 calc R U . . .
C35 C 0.27326(19) 1.05221(17) -0.06637(17) 0.1170(13) Uani 1 1 d . . . . .
C36 C 0.2296(2) 1.00757(18) -0.09357(16) 0.1202(13) Uani 1 1 d . . . . .
H36 H 0.195874 0.998629 -0.090760 0.144 Uiso 1 1 calc R U . . .
C37 C 0.2340(2) 0.97530(19) -0.12512(17) 0.1265(14) Uani 1 1 d . . . . .
H37 H 0.202986 0.945436 -0.142671 0.152 Uiso 1 1 calc R U . . .
C38 C 0.2822(2) 0.98533(16) -0.13177(17) 0.1198(13) Uani 1 1 d . . . . .
C39 C 0.3267(3) 1.0309(2) -0.1030(3) 0.188(3) Uani 1 1 d . . . . .
H39 H 0.360926 1.039770 -0.105136 0.225 Uiso 1 1 calc R U . . .
C40 C 0.3225(3) 1.0626(2) -0.0724(3) 0.181(3) Uani 1 1 d . . . . .
H40 H 0.353515 1.092509 -0.054767 0.217 Uiso 1 1 calc R U . . .
C41 C 0.2870(2) 0.95088(17) -0.16524(18) 0.1217(14) Uani 1 1 d . . . . .
C42 C 0.2789(2) 0.90819(17) -0.16466(15) 0.1173(13) Uani 1 1 d . . . . .
C43 C 0.2849(2) 0.87430(19) -0.19466(18) 0.1342(16) Uani 1 1 d . . . . .
C44 C 0.2964(3) 0.8818(2) -0.2276(2) 0.159(2) Uani 1 1 d . . . . .
H44 H 0.299507 0.859058 -0.247677 0.191 Uiso 1 1 calc R U . . .
C45 C 0.3037(3) 0.9263(3) -0.2304(2) 0.155(2) Uani 1 1 d . . . . .
C46 C 0.3119(3) 0.9339(3) -0.2672(3) 0.191(3) Uani 1 1 d . . . . .
H46 H 0.312853 0.910538 -0.288305 0.229 Uiso 1 1 calc R U . . .
C47 C 0.3182(5) 0.9752(5) -0.2708(4) 0.227(4) Uani 1 1 d . . . . .
H47 H 0.323697 0.980213 -0.294399 0.272 Uiso 1 1 calc R U . . .
C48 C 0.3165(4) 1.0113(4) -0.2388(4) 0.212(4) Uani 1 1 d . . . . .
H48 H 0.323494 1.040652 -0.240148 0.255 Uiso 1 1 calc R U . . .
C49 C 0.3046(3) 1.0022(3) -0.2070(3) 0.175(3) Uani 1 1 d . . . . .
H49 H 0.299652 1.024457 -0.187984 0.210 Uiso 1 1 calc R U . . .
C50 C 0.2990(2) 0.9598(2) -0.2005(2) 0.1402(17) Uani 1 1 d . . . . .
C51 C 0.2851(2) 0.80824(16) -0.09920(17) 0.1176(13) Uani 1 1 d . . . . .
C52 C 0.2262(2) 0.78519(15) -0.12601(14) 0.1115(12) Uani 1 1 d . . . . .
C53 C 0.1929(2) 0.74701(15) -0.12222(14) 0.1094(12) Uani 1 1 d . . . . .
H53 H 0.154086 0.731474 -0.140067 0.131 Uiso 1 1 calc R U . . .
C54 C 0.21601(16) 0.73012(13) -0.09156(12) 0.0942(10) Uani 1 1 d . . . . .
C55 C 0.17924(17) 0.68963(13) -0.08633(12) 0.0943(10) Uani 1 1 d . . . . .
C56 C 0.12080(17) 0.66618(15) -0.11203(13) 0.1052(11) Uani 1 1 d . . . . .
H56 H 0.104700 0.675739 -0.133278 0.126 Uiso 1 1 calc R U . . .
C57 C 0.08714(18) 0.62930(16) -0.10617(14) 0.1074(11) Uani 1 1 d . . . . .
C58 C 0.11024(18) 0.61485(15) -0.07393(14) 0.1073(11) Uani 1 1 d . . . . .
C59 C 0.16784(16) 0.63688(14) -0.04805(13) 0.1019(10) Uani 1 1 d . . . . .
H59 H 0.182950 0.626837 -0.026878 0.122 Uiso 1 1 calc R U . . .
C60 C 0.20396(15) 0.67489(13) -0.05381(12) 0.0930(10) Uani 1 1 d . . . . .
C61 C 0.26509(16) 0.69860(13) -0.02739(12) 0.0937(10) Uani 1 1 d . . . . .
C62 C 0.28963(16) 0.68359(13) 0.00431(13) 0.0983(10) Uani 1 1 d . . . . .
H62 H 0.266760 0.659680 0.009687 0.118 Uiso 1 1 calc R U . . .
C63 C 0.34685(18) 0.70432(14) 0.02690(14) 0.1018(11) Uani 1 1 d . . . . .
C64 C 0.38182(17) 0.73977(14) 0.01841(15) 0.1042(11) Uani 1 1 d . . . . .
C65 C 0.35987(18) 0.75530(14) -0.01114(14) 0.1031(11) Uani 1 1 d . . . . .
H65 H 0.383645 0.778666 -0.016500 0.124 Uiso 1 1 calc R U . . .
C66 C 0.29986(16) 0.73573(13) -0.03427(13) 0.0961(10) Uani 1 1 d . . . . .
C67 C 0.27515(18) 0.75341(13) -0.06492(13) 0.0984(10) Uani 1 1 d . . . . .
C68 C 0.30991(19) 0.79444(14) -0.06899(15) 0.1082(11) Uani 1 1 d . . . . .
H68 H 0.348762 0.811142 -0.051141 0.130 Uiso 1 1 calc R U . . .
C69 C 0.53586(16) 0.77003(14) 0.18748(15) 0.1006(11) Uani 1 1 d . . . . .
C70 C 0.50468(16) 0.75059(13) 0.14240(15) 0.1004(11) Uani 1 1 d . . . . .
C71 C 0.50769(17) 0.71389(15) 0.11314(17) 0.1106(12) Uani 1 1 d . . . . .
C72 C 0.54179(18) 0.69475(16) 0.12857(19) 0.1212(14) Uani 1 1 d . . . . .
H72 H 0.543813 0.670459 0.109311 0.145 Uiso 1 1 calc R U . . .
C73 C 0.57426(16) 0.71296(16) 0.17499(18) 0.1118(12) Uani 1 1 d . . . . .
C74 C 0.6097(2) 0.69335(19) 0.1930(2) 0.1318(15) Uani 1 1 d . . . . .
H74 H 0.610720 0.667896 0.174446 0.158 Uiso 1 1 calc R U . . .
C75 C 0.6411(2) 0.7115(3) 0.2364(3) 0.149(2) Uani 1 1 d . . . . .
H75 H 0.663710 0.698217 0.247460 0.179 Uiso 1 1 calc R U . . .
C76 C 0.6412(2) 0.7497(3) 0.2656(2) 0.1514(18) Uani 1 1 d . . . . .
H76 H 0.663778 0.762155 0.295700 0.182 Uiso 1 1 calc R U . . .
C77 C 0.6067(2) 0.76845(18) 0.2485(2) 0.1263(14) Uani 1 1 d . . . . .
H77 H 0.606815 0.794136 0.267813 0.152 Uiso 1 1 calc R U . . .
C78 C 0.57245(16) 0.75101(15) 0.20455(16) 0.1038(11) Uani 1 1 d . . . . .
C79 C 0.53289(15) 0.80899(14) 0.21689(14) 0.1029(11) Uani 1 1 d . . . . .
C80 C 0.55059(19) 0.85334(15) 0.21487(15) 0.1141(12) Uani 1 1 d . . . . .
H80 H 0.562132 0.857635 0.193311 0.137 Uiso 1 1 calc R U . . .
C81 C 0.5511(2) 0.89070(15) 0.24439(16) 0.1174(13) Uani 1 1 d . . . . .
H81 H 0.564655 0.920193 0.243014 0.141 Uiso 1 1 calc R U . . .
C82 C 0.53253(15) 0.88630(14) 0.27586(13) 0.0985(10) Uani 1 1 d . . . . .
C83 C 0.5136(2) 0.84250(16) 0.27697(17) 0.1249(14) Uani 1 1 d . . . . .
H83 H 0.500790 0.838280 0.297952 0.150 Uiso 1 1 calc R U . . .
C84 C 0.5129(2) 0.80473(17) 0.24833(18) 0.1278(15) Uani 1 1 d . . . . .
H84 H 0.498689 0.775347 0.249826 0.153 Uiso 1 1 calc R U . . .
C85 C 0.53732(16) 0.92772(13) 0.30938(13) 0.0971(10) Uani 1 1 d . . . . .
C86 C 0.5134(3) 0.92253(18) 0.3373(2) 0.160(2) Uani 1 1 d . . . . .
H86 H 0.491758 0.891969 0.333982 0.192 Uiso 1 1 calc R U . . .
C87 C 0.5199(3) 0.9606(2) 0.3702(2) 0.163(2) Uani 1 1 d . . . . .
H87 H 0.503343 0.954880 0.388862 0.196 Uiso 1 1 calc R U . . .
C88 C 0.54987(16) 1.00679(14) 0.37647(12) 0.0973(10) Uani 1 1 d . . . . .
C89 C 0.5735(3) 1.01143(18) 0.34803(18) 0.150(2) Uani 1 1 d . . . . .
H89 H 0.594664 1.041830 0.350716 0.179 Uiso 1 1 calc R U . . .
C90 C 0.5674(3) 0.97298(18) 0.3155(2) 0.153(2) Uani 1 1 d . . . . .
H90 H 0.584570 0.978385 0.297133 0.184 Uiso 1 1 calc R U . . .
C91 C 0.55528(18) 1.04596(14) 0.41200(12) 0.1002(10) Uani 1 1 d . . . . .
C92 C 0.51110(18) 1.05581(14) 0.40817(13) 0.0990(10) Uani 1 1 d . . . . .
C93 C 0.5119(2) 1.09019(14) 0.44261(14) 0.1039(11) Uani 1 1 d . . . . .
C94 C 0.5589(2) 1.11595(15) 0.48216(13) 0.1123(13) Uani 1 1 d . . . . .
H94 H 0.558937 1.137760 0.505321 0.135 Uiso 1 1 calc R U . . .
C95 C 0.60708(19) 1.10929(15) 0.48757(13) 0.1041(11) Uani 1 1 d . . . . .
C96 C 0.6588(3) 1.13606(16) 0.52795(15) 0.1289(16) Uani 1 1 d . . . . .
H96 H 0.659501 1.157169 0.552060 0.155 Uiso 1 1 calc R U . . .
C97 C 0.7052(3) 1.1315(2) 0.5318(2) 0.1351(17) Uani 1 1 d . . . . .
H97 H 0.738244 1.150405 0.557908 0.162 Uiso 1 1 calc R U . . .
C98 C 0.7052(2) 1.0992(2) 0.4975(2) 0.1351(17) Uani 1 1 d . . . . .
H98 H 0.738294 1.096815 0.500566 0.162 Uiso 1 1 calc R U . . .
C99 C 0.65659(19) 1.07036(16) 0.45881(16) 0.1174(13) Uani 1 1 d . . . . .
H99 H 0.656548 1.047681 0.436315 0.141 Uiso 1 1 calc R U . . .
C100 C 0.60643(17) 1.07520(14) 0.45315(13) 0.0999(11) Uani 1 1 d . . . . .
C101 C -0.11989(18) 0.77444(16) 0.14926(14) 0.1116(12) Uani 1 1 d . . . . .
C102 C -0.0771(2) 0.82006(17) 0.17592(14) 0.1143(13) Uani 1 1 d . . . . .
C103 C -0.0806(2) 0.85080(19) 0.21031(15) 0.1203(13) Uani 1 1 d . . . . .
C104 C -0.1265(3) 0.8357(2) 0.21970(17) 0.1359(16) Uani 1 1 d . . . . .
H104 H -0.127954 0.855597 0.243324 0.163 Uiso 1 1 calc R U . . .
C105 C -0.1707(2) 0.7899(2) 0.1928(2) 0.1389(16) Uani 1 1 d . . . . .
C106 C -0.2217(4) 0.7723(3) 0.1995(3) 0.190(3) Uani 1 1 d . . . . .
H106 H -0.225762 0.791118 0.222058 0.228 Uiso 1 1 calc R U . . .
C107 C -0.2640(3) 0.7262(4) 0.1711(4) 0.208(3) Uani 1 1 d . . . . .
H107 H -0.296797 0.714625 0.174973 0.250 Uiso 1 1 calc R U . . .
C108 C -0.2596(4) 0.6985(3) 0.1392(3) 0.213(4) Uani 1 1 d . . . . .
H108 H -0.289071 0.667998 0.121077 0.256 Uiso 1 1 calc R U . . .
C109 C -0.2143(2) 0.7132(2) 0.1326(2) 0.159(2) Uani 1 1 d . . . . .
H109 H -0.212341 0.692108 0.110250 0.191 Uiso 1 1 calc R U . . .
C110 C -0.1680(2) 0.7593(2) 0.15749(17) 0.1300(15) Uani 1 1 d . . . . .
C111 C -0.11541(19) 0.74285(17) 0.11305(14) 0.1133(13) Uani 1 1 d . . . . .
C112 C -0.1342(4) 0.7413(2) 0.07226(19) 0.174(3) Uani 1 1 d . . . . .
H112 H -0.148984 0.761591 0.066268 0.209 Uiso 1 1 calc R U . . .
C113 C -0.1314(4) 0.7084(3) 0.03787(18) 0.178(3) Uani 1 1 d . . . . .
H113 H -0.144051 0.708591 0.010062 0.213 Uiso 1 1 calc R U . . .
C114 C -0.11238(18) 0.67812(17) 0.04309(14) 0.1093(12) Uani 1 1 d . . . . .
C115 C -0.0913(4) 0.6805(3) 0.08511(19) 0.210(4) Uani 1 1 d . . . . .
H115 H -0.073591 0.662125 0.091556 0.252 Uiso 1 1 calc R U . . .
C116 C -0.0966(4) 0.7103(4) 0.11737(19) 0.205(4) Uani 1 1 d . . . . .
H116 H -0.086487 0.708107 0.144436 0.246 Uiso 1 1 calc R U . . .
C117 C -0.11185(18) 0.64308(15) 0.00674(13) 0.1066(12) Uani 1 1 d . . . . .
C118 C -0.0929(4) 0.6120(3) 0.0121(2) 0.199(3) Uani 1 1 d . . . . .
H118 H -0.076584 0.613717 0.040412 0.238 Uiso 1 1 calc R U . . .
C119 C -0.0963(4) 0.5777(3) -0.0218(2) 0.215(4) Uani 1 1 d . . . . .
H119 H -0.083754 0.556277 -0.015644 0.258 Uiso 1 1 calc R U . . .
C120 C -0.11649(16) 0.57281(15) -0.06337(13) 0.1019(11) Uani 1 1 d . . . . .
C121 C -0.1380(4) 0.6025(3) -0.06938(19) 0.176(3) Uani 1 1 d . . . . .
H121 H -0.153529 0.600669 -0.097806 0.211 Uiso 1 1 calc R U . . .
C122 C -0.1388(4) 0.6353(3) -0.0367(2) 0.186(3) Uani 1 1 d . . . . .
H122 H -0.157799 0.652710 -0.043740 0.223 Uiso 1 1 calc R U . . .
C123 C -0.11886(18) 0.53545(15) -0.09901(13) 0.1020(11) Uani 1 1 d . . . . .
C124 C -0.07202(17) 0.54033(16) -0.10643(14) 0.1031(11) Uani 1 1 d . . . . .
C125 C -0.07193(19) 0.50407(17) -0.13798(15) 0.1082(12) Uani 1 1 d . . . . .
C126 C -0.11751(19) 0.46121(16) -0.16253(14) 0.1126(12) Uani 1 1 d . . . . .
H126 H -0.116065 0.437002 -0.182384 0.135 Uiso 1 1 calc R U . . .
C127 C -0.16785(18) 0.45384(15) -0.15739(15) 0.1082(12) Uani 1 1 d . . . . .
C128 C -0.2179(2) 0.40984(17) -0.18324(15) 0.1227(14) Uani 1 1 d . . . . .
H128 H -0.217050 0.385133 -0.202968 0.147 Uiso 1 1 calc R U . . .
C129 C -0.2676(2) 0.4028(2) -0.17988(19) 0.1339(16) Uani 1 1 d . . . . .
H129 H -0.300203 0.373984 -0.197810 0.161 Uiso 1 1 calc R U . . .
C130 C -0.2690(2) 0.4382(2) -0.15019(17) 0.1245(14) Uani 1 1 d . . . . .
H130 H -0.302611 0.433098 -0.147768 0.149 Uiso 1 1 calc R U . . .
C131 C -0.22134(18) 0.48163(16) -0.12352(13) 0.1121(12) Uani 1 1 d . . . . .
H131 H -0.223336 0.505243 -0.103448 0.135 Uiso 1 1 calc R U . . .
C132 C -0.16914(16) 0.49049(15) -0.12655(13) 0.1015(11) Uani 1 1 d . . . . .
O1 O 0.36963(13) 1.02789(10) 0.36935(10) 0.1157(8) Uani 1 1 d . . . . .
O2 O 0.42443(13) 1.08879(11) 0.35473(10) 0.1198(8) Uani 1 1 d . . . . .
O3 O 0.46030(12) 1.03444(10) 0.37209(8) 0.1112(8) Uani 1 1 d . . . . .
O4 O 0.46226(13) 1.09205(10) 0.42925(9) 0.1148(8) Uani 1 1 d . . . . .
O5 O 0.28680(17) 1.15413(13) 0.18197(12) 0.1431(11) Uani 1 1 d . . . . .
O6 O 0.18812(17) 1.11919(13) 0.14566(12) 0.1461(12) Uani 1 1 d . . . . .
O7 O 0.24256(17) 1.14530(12) 0.10551(11) 0.1387(11) Uani 1 1 d . . . . .
O8 O 0.24267(19) 1.20325(13) 0.16210(12) 0.1528(13) Uani 1 1 d . . . . .
O9 O 0.01523(15) 0.92668(12) 0.18962(11) 0.1434(11) Uani 1 1 d . . . . .
O10 O 0.05964(13) 0.90079(10) 0.23951(10) 0.1291(10) Uani 1 1 d . . . . .
O11 O -0.02851(13) 0.84175(11) 0.17372(9) 0.1219(9) Uani 1 1 d . . . . .
O12 O -0.03446(17) 0.89365(12) 0.23046(11) 0.1368(10) Uani 1 1 d . . . . .
O13 O 0.31113(15) 0.84539(10) -0.10884(12) 0.1322(10) Uani 1 1 d . . . . .
O14 O 0.21320(15) 0.80650(11) -0.15334(11) 0.1318(10) Uani 1 1 d . . . . .
O15 O 0.26704(16) 0.89145(10) -0.13540(10) 0.1314(10) Uani 1 1 d . . . . .
O16 O 0.27737(19) 0.83559(12) -0.18528(12) 0.1523(13) Uani 1 1 d . . . . .
O17 O 0.03012(11) 0.60189(12) -0.12765(10) 0.1245(9) Uani 1 1 d . . . . .
O18 O 0.06987(11) 0.57852(11) -0.07321(10) 0.1209(9) Uani 1 1 d . . . . .
O19 O -0.02117(11) 0.57944(10) -0.08508(9) 0.1156(8) Uani 1 1 d . . . . .
O20 O -0.02016(12) 0.51953(11) -0.13843(10) 0.1219(9) Uani 1 1 d . . . . .
O21 O 0.37845(12) 0.69565(10) 0.05917(10) 0.1161(8) Uani 1 1 d . . . . .
O22 O 0.43707(12) 0.75307(10) 0.04384(10) 0.1168(8) Uani 1 1 d . . . . .
O23 O 0.46615(11) 0.76188(9) 0.12023(9) 0.1099(8) Uani 1 1 d . . . . .
O24 O 0.47271(13) 0.70185(11) 0.07118(11) 0.1283(10) Uani 1 1 d . . . . .
B1 B 0.4288(2) 1.0608(2) 0.38162(19) 0.1145(15) Uani 1 1 d . . . . .
B2 B 0.2398(4) 1.1551(3) 0.1496(2) 0.148(2) Uani 1 1 d . . . . .
B3 B 0.0025(3) 0.8913(2) 0.20859(19) 0.1278(18) Uani 1 1 d . . . . .
B4 B 0.2665(3) 0.8441(2) -0.1462(2) 0.1344(19) Uani 1 1 d . . . . .
B5 B 0.0152(2) 0.5695(2) -0.10691(18) 0.1175(15) Uani 1 1 d . . . . .
B6 B 0.4384(2) 0.72880(19) 0.0723(2) 0.1197(17) Uani 1 1 d . . . . .
C133 C 0.2330(3) 0.29293(19) 0.36714(18) 0.1333(16) Uani 1 1 d . . . . .
C134 C 0.1744(2) 0.2728(2) 0.34654(16) 0.1289(15) Uani 1 1 d . . . . .
C135 C 0.1433(2) 0.23819(19) 0.35552(16) 0.1255(14) Uani 1 1 d . . . . .
H135 H 0.103915 0.223935 0.340852 0.151 Uiso 1 1 calc R U . . .
C136 C 0.16847(19) 0.22343(16) 0.38600(13) 0.1083(11) Uani 1 1 d . . . . .
C137 C 0.1357(2) 0.18635(16) 0.39637(13) 0.1145(13) Uani 1 1 d . . . . .
C138 C 0.0750(2) 0.1631(2) 0.37443(15) 0.1272(14) Uani 1 1 d . . . . .
H138 H 0.055796 0.171734 0.353701 0.153 Uiso 1 1 calc R U . . .
C139 C 0.0457(2) 0.1278(2) 0.38465(18) 0.1360(16) Uani 1 1 d . . . . .
C140 C 0.0728(2) 0.11496(19) 0.41621(17) 0.1285(14) Uani 1 1 d . . . . .
C141 C 0.1290(2) 0.13636(17) 0.43736(15) 0.1170(12) Uani 1 1 d . . . . .
H141 H 0.146724 0.127335 0.458437 0.140 Uiso 1 1 calc R U . . .
C142 C 0.16246(18) 0.17270(16) 0.42832(13) 0.1080(11) Uani 1 1 d . . . . .
C143 C 0.22399(18) 0.19462(15) 0.45033(12) 0.1019(11) Uani 1 1 d . . . . .
C144 C 0.25179(19) 0.18160(15) 0.48214(13) 0.1056(11) Uani 1 1 d . . . . .
H144 H 0.230718 0.159737 0.490377 0.127 Uiso 1 1 calc R U . . .
C145 C 0.3089(2) 0.20051(15) 0.50093(13) 0.1052(11) Uani 1 1 d . . . . .
C146 C 0.34078(18) 0.23414(16) 0.48951(13) 0.1059(11) Uani 1 1 d . . . . .
C147 C 0.31662(19) 0.24878(15) 0.45970(13) 0.1035(11) Uani 1 1 d . . . . .
H147 H 0.338924 0.271282 0.452695 0.124 Uiso 1 1 calc R U . . .
C148 C 0.25694(18) 0.22939(15) 0.43930(12) 0.1036(11) Uani 1 1 d . . . . .
C149 C 0.2291(2) 0.24430(16) 0.40714(13) 0.1077(11) Uani 1 1 d . . . . .
C150 C 0.2609(2) 0.27920(17) 0.39668(15) 0.1185(13) Uani 1 1 d . . . . .
H150 H 0.300281 0.292797 0.409586 0.142 Uiso 1 1 calc R U . . .
C151 C 0.2421(2) 0.4399(2) 0.30819(15) 0.1164(13) Uani 1 1 d . . . . .
C152 C 0.2274(2) 0.3941(2) 0.30534(18) 0.1340(16) Uani 1 1 d . . . . .
C153 C 0.2231(3) 0.3571(2) 0.27001(19) 0.1398(16) Uani 1 1 d . . . . .
C154 C 0.2342(3) 0.3654(2) 0.23668(18) 0.1450(17) Uani 1 1 d . . . . .
H154 H 0.233263 0.341502 0.214697 0.174 Uiso 1 1 calc R U . . .
C155 C 0.2472(2) 0.4107(2) 0.23580(17) 0.1331(15) Uani 1 1 d . . . . .
C156 C 0.2546(2) 0.4201(2) 0.20075(18) 0.1430(17) Uani 1 1 d . . . . .
H156 H 0.251954 0.396215 0.177670 0.172 Uiso 1 1 calc R U . . .
C157 C 0.2656(2) 0.4630(3) 0.1995(2) 0.1467(19) Uani 1 1 d . . . . .
H157 H 0.271814 0.468377 0.176179 0.176 Uiso 1 1 calc R U . . .
C158 C 0.2677(2) 0.4989(2) 0.2319(2) 0.1389(16) Uani 1 1 d . . . . .
H158 H 0.273590 0.527852 0.229910 0.167 Uiso 1 1 calc R U . . .
C159 C 0.2609(2) 0.4915(2) 0.26727(17) 0.1280(14) Uani 1 1 d . . . . .
H159 H 0.262992 0.516029 0.289372 0.154 Uiso 1 1 calc R U . . .
C160 C 0.2510(2) 0.4482(2) 0.27116(17) 0.1251(14) Uani 1 1 d . . . . .
C161 C 0.2464(2) 0.4758(2) 0.34479(17) 0.1225(14) Uani 1 1 d . . . . .
C162 C 0.2031(2) 0.4683(2) 0.35830(16) 0.1273(15) Uani 1 1 d . . . . .
H162 H 0.170314 0.439351 0.343263 0.153 Uiso 1 1 calc R U . . .
C163 C 0.2087(3) 0.5044(3) 0.39472(18) 0.1317(16) Uani 1 1 d . . . . .
H163 H 0.178444 0.498863 0.402062 0.158 Uiso 1 1 calc R U . . .
C164 C 0.2566(2) 0.5468(2) 0.41941(17) 0.1252(14) Uani 1 1 d . . . . .
C165 C 0.2999(2) 0.5549(2) 0.40629(18) 0.1362(16) Uani 1 1 d . . . . .
H165 H 0.332674 0.583907 0.421770 0.163 Uiso 1 1 calc R U . . .
C166 C 0.2950(3) 0.5203(2) 0.3704(2) 0.1408(17) Uani 1 1 d . . . . .
H166 H 0.325195 0.526752 0.362840 0.169 Uiso 1 1 calc R U . . .
C167 C 0.2606(2) 0.5843(2) 0.45732(16) 0.1304(16) Uani 1 1 d . . . . .
C168 C 0.3074(3) 0.6087(2) 0.4982(2) 0.1382(16) Uani 1 1 d . . . . .
H168 H 0.338140 0.602235 0.501809 0.166 Uiso 1 1 calc R U . . .
C169 C 0.3103(2) 0.6423(2) 0.53402(19) 0.1337(16) Uani 1 1 d . . . . .
H169 H 0.342177 0.657489 0.560985 0.160 Uiso 1 1 calc R U . . .
C170 C 0.2655(3) 0.6531(2) 0.52925(18) 0.1284(15) Uani 1 1 d . . . . .
C171 C 0.2230(3) 0.6336(3) 0.4900(2) 0.180(3) Uani 1 1 d . . . . .
H171 H 0.194159 0.642493 0.485710 0.216 Uiso 1 1 calc R U . . .
C172 C 0.2204(3) 0.5995(3) 0.4545(2) 0.196(3) Uani 1 1 d . . . . .
H172 H 0.189330 0.586478 0.427363 0.235 Uiso 1 1 calc R U . . .
C173 C 0.2691(2) 0.68916(19) 0.56743(16) 0.1265(14) Uani 1 1 d . . . . .
C174 C 0.2701(2) 0.68077(18) 0.60339(15) 0.1245(14) Uani 1 1 d . . . . .
C175 C 0.2707(3) 0.71304(19) 0.63937(18) 0.1362(16) Uani 1 1 d . . . . .
C176 C 0.2722(3) 0.7554(2) 0.64139(19) 0.153(2) Uani 1 1 d . . . . .
H176 H 0.273118 0.776194 0.665796 0.184 Uiso 1 1 calc R U . . .
C177 C 0.2724(3) 0.7670(2) 0.6048(2) 0.1489(18) Uani 1 1 d . . . . .
C178 C 0.2743(3) 0.8100(2) 0.6049(3) 0.179(2) Uani 1 1 d . . . . .
H178 H 0.274840 0.831044 0.628888 0.215 Uiso 1 1 calc R U . . .
C179 C 0.2755(4) 0.8218(3) 0.5713(4) 0.201(3) Uani 1 1 d . . . . .
H179 H 0.276744 0.850723 0.572170 0.241 Uiso 1 1 calc R U . . .
C180 C 0.2748(4) 0.7920(4) 0.5362(4) 0.202(4) Uani 1 1 d . . . . .
H180 H 0.276978 0.801415 0.513610 0.242 Uiso 1 1 calc R U . . .
C181 C 0.2709(3) 0.7472(3) 0.5323(2) 0.166(2) Uani 1 1 d . . . . .
H181 H 0.268999 0.726680 0.507206 0.199 Uiso 1 1 calc R U . . .
C182 C 0.2700(2) 0.7340(2) 0.56760(19) 0.1376(16) Uani 1 1 d . . . . .
C183 C 0.2307(2) 0.59215(16) 0.67804(14) 0.1120(12) Uani 1 1 d . . . . .
C184 C 0.2896(2) 0.60995(15) 0.69747(15) 0.1140(13) Uani 1 1 d . . . . .
C185 C 0.31689(19) 0.59677(15) 0.72735(13) 0.1062(11) Uani 1 1 d . . . . .
H185 H 0.356222 0.609891 0.740174 0.127 Uiso 1 1 calc R U . . .
C186 C 0.28360(18) 0.56205(13) 0.73872(12) 0.0963(10) Uani 1 1 d . . . . .
C187 C 0.31125(16) 0.54729(13) 0.77086(12) 0.0926(10) Uani 1 1 d . . . . .
C188 C 0.37102(17) 0.56731(14) 0.79272(13) 0.1032(11) Uani 1 1 d . . . . .
H188 H 0.393542 0.590397 0.786361 0.124 Uiso 1 1 calc R U . . .
C189 C 0.39555(17) 0.55298(14) 0.82283(13) 0.1002(10) Uani 1 1 d . . . . .
C190 C 0.36287(16) 0.51918(13) 0.83427(12) 0.0951(10) Uani 1 1 d . . . . .
C191 C 0.30574(16) 0.49929(13) 0.81412(12) 0.0923(9) Uani 1 1 d . . . . .
H191 H 0.284227 0.476734 0.821517 0.111 Uiso 1 1 calc R U . . .
C192 C 0.27860(15) 0.51246(12) 0.78205(11) 0.0893(9) Uani 1 1 d . . . . .
C193 C 0.21690(16) 0.49154(13) 0.76033(12) 0.0907(9) Uani 1 1 d . . . . .
C194 C 0.18270(16) 0.45442(14) 0.76836(12) 0.0965(10) Uani 1 1 d . . . . .
H194 H 0.199391 0.442654 0.787156 0.116 Uiso 1 1 calc R U . . .
C195 C 0.12559(18) 0.43630(15) 0.74840(14) 0.1041(11) Uani 1 1 d . . . . .
C196 C 0.10008(18) 0.45353(17) 0.72048(16) 0.1155(13) Uani 1 1 d . . . . .
C197 C 0.13004(19) 0.48797(16) 0.71044(15) 0.1124(12) Uani 1 1 d . . . . .
H197 H 0.111918 0.498732 0.691319 0.135 Uiso 1 1 calc R U . . .
C198 C 0.19031(16) 0.50717(14) 0.73014(13) 0.0975(10) Uani 1 1 d . . . . .
C199 C 0.22459(17) 0.54349(13) 0.71902(12) 0.0947(10) Uani 1 1 d . . . . .
C200 C 0.1984(2) 0.55902(15) 0.68856(14) 0.1099(12) Uani 1 1 d . . . . .
H200 H 0.159147 0.546729 0.675632 0.132 Uiso 1 1 calc R U . . .
C201 C 0.57779(16) 0.51741(13) 0.89370(12) 0.0947(10) Uani 1 1 d . . . . .
C202 C 0.53538(17) 0.52866(14) 0.89377(12) 0.1000(11) Uani 1 1 d . . . . .
C203 C 0.54209(18) 0.56591(14) 0.93026(13) 0.1004(10) Uani 1 1 d . . . . .
C204 C 0.59082(18) 0.59083(14) 0.96734(12) 0.1015(11) Uani 1 1 d . . . . .
H204 H 0.594352 0.614438 0.991197 0.122 Uiso 1 1 calc R U . . .
C205 C 0.63688(17) 0.58065(13) 0.96963(12) 0.0988(11) Uani 1 1 d . . . . .
C206 C 0.6898(2) 0.60698(15) 1.00755(13) 0.1115(12) Uani 1 1 d . . . . .
H206 H 0.694235 0.630970 1.031599 0.134 Uiso 1 1 calc R U . . .
C207 C 0.7334(2) 0.59780(18) 1.00922(16) 0.1216(14) Uani 1 1 d . . . . .
H207 H 0.767687 0.615657 1.034452 0.146 Uiso 1 1 calc R U . . .
C208 C 0.72881(18) 0.56261(18) 0.97451(17) 0.1215(14) Uani 1 1 d . . . . .
H208 H 0.759735 0.556927 0.976455 0.146 Uiso 1 1 calc R U . . .
C209 C 0.67809(17) 0.53561(14) 0.93662(14) 0.1052(11) Uani 1 1 d . . . . .
H209 H 0.675112 0.511534 0.913494 0.126 Uiso 1 1 calc R U . . .
C210 C 0.63092(16) 0.54412(13) 0.93264(12) 0.0960(10) Uani 1 1 d . . . . .
C211 C 0.56890(15) 0.47764(13) 0.85502(12) 0.0965(10) Uani 1 1 d . . . . .
C212 C 0.60145(16) 0.48428(14) 0.83252(14) 0.1025(11) Uani 1 1 d . . . . .
H212 H 0.629626 0.514706 0.841141 0.123 Uiso 1 1 calc R U . . .
C213 C 0.59371(17) 0.44758(15) 0.79788(15) 0.1086(12) Uani 1 1 d . . . . .
H213 H 0.616941 0.453804 0.783742 0.130 Uiso 1 1 calc R U . . .
C214 C 0.55199(14) 0.40085(14) 0.78289(12) 0.0987(10) Uani 1 1 d . . . . .
C215 C 0.51745(19) 0.39508(16) 0.80499(15) 0.1261(15) Uani 1 1 d . . . . .
H215 H 0.488306 0.365016 0.796048 0.151 Uiso 1 1 calc R U . . .
C216 C 0.52542(19) 0.43228(16) 0.83915(14) 0.1238(15) Uani 1 1 d . . . . .
H216 H 0.500802 0.426994 0.852256 0.149 Uiso 1 1 calc R U . . .
C217 C 0.54357(14) 0.36058(14) 0.74628(11) 0.0931(10) Uani 1 1 d . . . . .
C218 C 0.4950(2) 0.31722(17) 0.72470(16) 0.1272(15) Uani 1 1 d . . . . .
H218 H 0.466883 0.313439 0.734398 0.153 Uiso 1 1 calc R U . . .
C219 C 0.4859(2) 0.27982(17) 0.69015(17) 0.1299(15) Uani 1 1 d . . . . .
H219 H 0.451790 0.252039 0.676395 0.156 Uiso 1 1 calc R U . . .
C220 C 0.52727(16) 0.28282(15) 0.67529(12) 0.0974(10) Uani 1 1 d . . . . .
C221 C 0.5764(2) 0.3220(2) 0.6985(2) 0.159(2) Uani 1 1 d . . . . .
H221 H 0.606581 0.323476 0.691822 0.191 Uiso 1 1 calc R U . . .
C222 C 0.5844(2) 0.3607(2) 0.73210(19) 0.164(2) Uani 1 1 d . . . . .
H222 H 0.619036 0.388042 0.745768 0.197 Uiso 1 1 calc R U . . .
C223 C 0.51712(15) 0.24252(14) 0.63698(13) 0.0971(10) Uani 1 1 d . . . . .
C224 C 0.47689(18) 0.22983(16) 0.59639(13) 0.1043(11) Uani 1 1 d . . . . .
C225 C 0.46520(19) 0.19129(15) 0.55741(14) 0.1050(11) Uani 1 1 d . . . . .
C226 C 0.49537(19) 0.16717(17) 0.56042(14) 0.1108(12) Uani 1 1 d . . . . .
H226 H 0.489159 0.143517 0.535228 0.133 Uiso 1 1 calc R U . . .
C227 C 0.53651(18) 0.17768(16) 0.60177(16) 0.1087(12) Uani 1 1 d . . . . .
C228 C 0.5668(2) 0.15088(18) 0.6071(2) 0.1217(13) Uani 1 1 d . . . . .
H228 H 0.560337 0.126541 0.582278 0.146 Uiso 1 1 calc R U . . .
C229 C 0.6039(3) 0.1594(2) 0.6460(3) 0.1332(16) Uani 1 1 d . . . . .
H229 H 0.622790 0.140907 0.647781 0.160 Uiso 1 1 calc R U . . .
C230 C 0.6154(2) 0.1948(2) 0.6841(2) 0.1377(17) Uani 1 1 d . . . . .
H230 H 0.641246 0.199983 0.711296 0.165 Uiso 1 1 calc R U . . .
C231 C 0.58756(18) 0.22296(18) 0.68109(16) 0.1165(13) Uani 1 1 d . . . . .
H231 H 0.595670 0.247258 0.706640 0.140 Uiso 1 1 calc R U . . .
C232 C 0.54814(16) 0.21563(16) 0.64103(14) 0.1047(11) Uani 1 1 d . . . . .
C233 C -0.10604(19) 0.2872(2) 0.6692(2) 0.1341(18) Uani 1 1 d . . . . .
C234 C -0.0578(2) 0.3306(2) 0.6956(2) 0.1269(15) Uani 1 1 d . . . . .
C235 C -0.0512(2) 0.3641(2) 0.7314(2) 0.1341(17) Uani 1 1 d . . . . .
C236 C -0.0935(3) 0.3579(3) 0.7467(3) 0.170(2) Uani 1 1 d . . . . .
H236 H -0.089266 0.380678 0.771533 0.204 Uiso 1 1 calc R U . . .
C237 C -0.1438(3) 0.3128(3) 0.7199(3) 0.157(2) Uani 1 1 d . . . . .
C238 C -0.1872(3) 0.3073(3) 0.7358(4) 0.212(4) Uani 1 1 d . . . . .
H238 H -0.182010 0.329841 0.761355 0.255 Uiso 1 1 calc R U . . .
C239 C -0.2379(5) 0.2645(5) 0.7087(6) 0.259(6) Uani 1 1 d . . . . .
H239 H -0.267092 0.258176 0.717241 0.311 Uiso 1 1 calc R U . . .
C240 C -0.2468(4) 0.2302(5) 0.6687(5) 0.240(5) Uani 1 1 d . . . . .
H240 H -0.281985 0.203709 0.650939 0.288 Uiso 1 1 calc R U . . .
C241 C -0.2039(2) 0.2368(3) 0.6571(3) 0.173(2) Uani 1 1 d . . . . .
H241 H -0.208694 0.213312 0.632444 0.208 Uiso 1 1 calc R U . . .
C242 C -0.1509(3) 0.2794(3) 0.6821(3) 0.1470(19) Uani 1 1 d . . . . .
C243 C -0.1120(2) 0.2526(2) 0.6299(2) 0.1425(16) Uani 1 1 d D U . . .
C244 C -0.0983(4) 0.2157(4) 0.6306(3) 0.238(4) Uani 1 1 d D U . . .
H244 H -0.084184 0.213784 0.657524 0.286 Uiso 1 1 calc R U . . .
C245 C -0.1041(4) 0.1822(4) 0.5943(3) 0.243(5) Uani 1 1 d D U . . .
H245 H -0.094363 0.158398 0.597289 0.291 Uiso 1 1 calc R U . . .
C246 C -0.1245(2) 0.1830(3) 0.5530(3) 0.1550(19) Uani 1 1 d D U . . .
C247 C -0.1439(4) 0.2167(3) 0.5515(3) 0.199(3) Uani 1 1 d D U . . .
H247 H -0.162214 0.216368 0.524170 0.238 Uiso 1 1 calc R U . . .
C248 C -0.1375(3) 0.2504(3) 0.5882(3) 0.182(2) Uani 1 1 d D U . . .
H248 H -0.150685 0.272349 0.584902 0.219 Uiso 1 1 calc R U . . .
C249 C -0.1320(2) 0.1476(3) 0.5150(2) 0.1581(19) Uani 1 1 d D U . . .
C250 C -0.1449(4) 0.1007(4) 0.5125(4) 0.218(4) Uani 1 1 d D U . . .
H250 H -0.147308 0.093577 0.536129 0.262 Uiso 1 1 calc R U . . .
C251 C -0.1542(4) 0.0645(4) 0.4737(4) 0.212(3) Uani 1 1 d D U . . .
H251 H -0.165060 0.033445 0.471333 0.255 Uiso 1 1 calc R U . . .
C252 C -0.1469(2) 0.0760(3) 0.4389(3) 0.161(2) Uani 1 1 d D U . . .
C253 C -0.1433(6) 0.1183(4) 0.4416(3) 0.255(5) Uani 1 1 d D U . . .
H253 H -0.146739 0.124499 0.416690 0.306 Uiso 1 1 calc R U . . .
C254 C -0.1348(5) 0.1540(3) 0.4787(3) 0.242(5) Uani 1 1 d D U . . .
H254 H -0.131008 0.183083 0.477897 0.290 Uiso 1 1 calc R U . . .
C255 C -0.1527(2) 0.0401(2) 0.4014(2) 0.1523(18) Uani 1 1 d D U . . .
C256 C -0.1065(2) 0.0436(2) 0.3941(2) 0.1549(19) Uani 1 1 d D U . . .
C257 C -0.1090(3) 0.0059(2) 0.3613(2) 0.170(2) Uani 1 1 d D U . . .
C258 C -0.1575(3) -0.0348(2) 0.3381(2) 0.191(3) Uani 1 1 d D U . . .
H258 H -0.158148 -0.060181 0.317960 0.229 Uiso 1 1 calc R U . . .
C259 C -0.2064(3) -0.0408(3) 0.3425(3) 0.201(3) Uani 1 1 d D U . . .
C260 C -0.2595(4) -0.0804(3) 0.3189(3) 0.240(4) Uani 1 1 d D U . . .
H260 H -0.263225 -0.107036 0.298085 0.288 Uiso 1 1 calc R U . . .
C261 C -0.3062(5) -0.0825(5) 0.3245(4) 0.256(6) Uani 1 1 d D U . . .
H261 H -0.340073 -0.110412 0.307275 0.308 Uiso 1 1 calc R U . . .
C262 C -0.3059(4) -0.0469(4) 0.3533(4) 0.243(5) Uani 1 1 d D U . . .
H262 H -0.338758 -0.048630 0.355674 0.291 Uiso 1 1 calc R U . . .
C263 C -0.2542(2) -0.0070(3) 0.3794(2) 0.200(3) Uani 1 1 d D U . . .
H263 H -0.252223 0.018137 0.400830 0.240 Uiso 1 1 calc R U . . .
C264 C -0.2046(2) -0.0026(3) 0.3754(2) 0.170(2) Uani 1 1 d D U . . .
O25 O 0.25783(17) 0.32598(14) 0.35223(13) 0.1514(12) Uani 1 1 d . . . . .
O26 O 0.15929(19) 0.29362(15) 0.31953(13) 0.1557(13) Uani 1 1 d . . . . .
O27 O 0.21631(18) 0.37734(14) 0.33467(11) 0.1468(12) Uani 1 1 d . . . . .
O28 O 0.2117(2) 0.31754(15) 0.27753(14) 0.1656(14) Uani 1 1 d . . . . .
O29 O -0.01181(15) 0.10174(16) 0.36634(13) 0.1660(14) Uani 1 1 d . . . . .
O30 O 0.03422(16) 0.07994(14) 0.41986(13) 0.1511(12) Uani 1 1 d . . . . .
O31 O -0.05447(15) 0.08211(14) 0.41369(14) 0.1614(13) Uani 1 1 d . . . . .
O32 O -0.0587(2) 0.02050(16) 0.35988(14) 0.1734(15) Uani 1 1 d . . . . .
O33 O 0.34311(13) 0.19197(12) 0.53113(9) 0.1204(9) Uani 1 1 d . . . . .
O34 O 0.39756(12) 0.24750(11) 0.51212(9) 0.1161(8) Uani 1 1 d . . . . .
O35 O 0.44131(13) 0.24773(11) 0.58509(9) 0.1182(9) Uani 1 1 d . . . . .
O36 O 0.42407(13) 0.18577(11) 0.52239(9) 0.1195(9) Uani 1 1 d . . . . .
O37 O 0.26718(16) 0.64137(11) 0.61035(10) 0.1323(10) Uani 1 1 d . . . . .
O38 O 0.27089(18) 0.69609(12) 0.67097(11) 0.1436(12) Uani 1 1 d . . . . .
O39 O 0.21484(15) 0.61204(12) 0.65062(11) 0.1331(10) Uani 1 1 d . . . . .
O40 O 0.31336(15) 0.64359(11) 0.68330(10) 0.1278(10) Uani 1 1 d . . . . .
O41 O 0.45141(12) 0.56769(11) 0.84654(10) 0.1188(8) Uani 1 1 d . . . . .
O42 O 0.39651(11) 0.51112(10) 0.86549(9) 0.1074(7) Uani 1 1 d . . . . .
O43 O 0.48264(11) 0.50967(10) 0.86108(8) 0.1122(8) Uani 1 1 d . . . . .
O44 O 0.49410(13) 0.57069(10) 0.92083(9) 0.1187(8) Uani 1 1 d . . . . .
O45 O 0.08571(12) 0.40021(11) 0.75109(11) 0.1237(9) Uani 1 1 d . . . . .
O46 O 0.04172(13) 0.43000(13) 0.70411(13) 0.1405(11) Uani 1 1 d . . . . .
O47 O -0.00989(12) 0.34620(13) 0.68990(12) 0.1313(10) Uani 1 1 d . . . . .
O48 O -0.00057(16) 0.40468(13) 0.75100(14) 0.1440(11) Uani 1 1 d . . . . .
B7 B 0.2098(4) 0.3274(3) 0.3207(2) 0.146(2) Uani 1 1 d . . . . .
B8 B -0.0221(3) 0.0697(3) 0.3896(3) 0.155(2) Uani 1 1 d . . . . .
B9 B 0.4011(2) 0.2197(2) 0.53776(17) 0.1143(15) Uani 1 1 d . . . . .
B10 B 0.2670(3) 0.6485(2) 0.6539(2) 0.1284(18) Uani 1 1 d . . . . .
B11 B 0.4561(2) 0.54014(19) 0.87334(17) 0.1123(14) Uani 1 1 d . . . . .
B12 B 0.0288(3) 0.3949(3) 0.7238(2) 0.1323(19) Uani 1 1 d . . . . .
C265 C 0.3015(4) 0.0379(3) 0.5019(3) 0.219(3) Uani 1 1 d D U . . .
H26A H 0.304087 0.015429 0.514815 0.263 Uiso 1 1 calc R U . . .
H26B H 0.263788 0.035269 0.494302 0.263 Uiso 1 1 calc R U . . .
C266 C 0.3451(3) 0.0886(2) 0.53665(19) 0.170(2) Uani 1 1 d D U . . .
H26C H 0.382437 0.095822 0.537807 0.204 Uiso 1 1 calc R U . . .
H26D H 0.334328 0.111831 0.529687 0.204 Uiso 1 1 calc R U . . .
C267 C 0.3454(5) 0.0892(3) 0.5800(3) 0.253(5) Uani 1 1 d D U . . .
H26E H 0.362788 0.070273 0.589250 0.303 Uiso 1 1 calc R U . . .
H26F H 0.306732 0.075472 0.576639 0.303 Uiso 1 1 calc R U . . .
C268 C 0.3789(5) 0.1411(3) 0.6154(2) 0.267(6) Uani 1 1 d D U . . .
H26G H 0.418661 0.152007 0.623767 0.401 Uiso 1 1 calc R U . . .
H26H H 0.371756 0.142316 0.640753 0.401 Uiso 1 1 calc R U . . .
H26I H 0.366896 0.161167 0.603573 0.401 Uiso 1 1 calc R U . . .
C269 C 0.3661(4) 0.0301(2) 0.4674(2) 0.171(2) Uani 1 1 d D U . . .
H26J H 0.364463 0.017993 0.438289 0.205 Uiso 1 1 calc R U . . .
H26K H 0.392086 0.063872 0.481348 0.205 Uiso 1 1 calc R U . . .
C270 C 0.3912(4) 0.0070(3) 0.4930(3) 0.201(3) Uani 1 1 d D U . . .
H27A H 0.404675 0.025212 0.524191 0.241 Uiso 1 1 calc R U . . .
H27B H 0.362335 -0.024704 0.484957 0.241 Uiso 1 1 calc R U . . .
C271 C 0.4388(5) 0.0038(3) 0.4844(4) 0.213(3) Uani 1 1 d D U . . .
H27C H 0.463946 0.034565 0.487309 0.256 Uiso 1 1 calc R U . . .
H27D H 0.460219 -0.003961 0.506571 0.256 Uiso 1 1 calc R U . . .
C272 C 0.4204(6) -0.0320(4) 0.4408(4) 0.263(5) Uani 1 1 d D U . . .
H27E H 0.415920 -0.061647 0.442612 0.394 Uiso 1 1 calc R U . . .
H27F H 0.448229 -0.021579 0.430132 0.394 Uiso 1 1 calc R U . . .
H27G H 0.384794 -0.036090 0.420910 0.394 Uiso 1 1 calc R U . . .
C273 C 0.2634(5) -0.0282(3) 0.4335(3) 0.218(4) Uani 1 1 d D U . . .
H27H H 0.273840 -0.047014 0.448531 0.261 Uiso 1 1 calc R U . . .
H27I H 0.227664 -0.030663 0.433162 0.261 Uiso 1 1 calc R U . . .
C274 C 0.2537(5) -0.0501(3) 0.3880(3) 0.237(4) Uani 1 1 d D U . . .
H27J H 0.289615 -0.045212 0.387090 0.284 Uiso 1 1 calc R U . . .
H27K H 0.237675 -0.034941 0.371017 0.284 Uiso 1 1 calc R U . . .
C275 C 0.2135(6) -0.1034(3) 0.3672(3) 0.271(6) Uani 1 1 d D U . . .
H27L H 0.228369 -0.118346 0.385045 0.326 Uiso 1 1 calc R U . . .
H27M H 0.176787 -0.108336 0.366274 0.326 Uiso 1 1 calc R U . . .
C276 C 0.2071(10) -0.1252(4) 0.3226(4) 0.444(15) Uani 1 1 d D U . . .
H27N H 0.181748 -0.158680 0.309944 0.666 Uiso 1 1 calc R U . . .
H27O H 0.191905 -0.110702 0.304842 0.666 Uiso 1 1 calc R U . . .
H27P H 0.243389 -0.120693 0.323577 0.666 Uiso 1 1 calc R U . . .
C277 C 0.3004(4) 0.0587(3) 0.4396(3) 0.201(3) Uani 1 1 d D U . . .
H27Q H 0.325483 0.091155 0.461337 0.241 Uiso 1 1 calc R U . . .
H27R H 0.312377 0.054091 0.416201 0.241 Uiso 1 1 calc R U . . .
C278 C 0.2425(5) 0.0537(4) 0.4209(4) 0.236(4) Uani 1 1 d D U . . .
H27S H 0.232348 0.064197 0.444476 0.283 Uiso 1 1 calc R U . . .
H27T H 0.215716 0.020473 0.402268 0.283 Uiso 1 1 calc R U . . .
C279 C 0.2392(6) 0.0838(4) 0.3933(4) 0.291(6) Uani 1 1 d D U . . .
H27U H 0.256415 0.117006 0.413318 0.349 Uiso 1 1 calc R U . . .
H27V H 0.261249 0.081099 0.376984 0.349 Uiso 1 1 calc R U . . .
C280 C 0.1813(7) 0.0700(8) 0.3622(5) 0.389(10) Uani 1 1 d D U . . .
H28A H 0.182694 0.090112 0.346470 0.584 Uiso 1 1 calc R U . . .
H28B H 0.164161 0.037478 0.341688 0.584 Uiso 1 1 calc R U . . .
H28C H 0.159322 0.073432 0.378070 0.584 Uiso 1 1 calc R U . . .
N1 N 0.3088(3) 0.0246(2) 0.46160(19) 0.180(2) Uani 1 1 d D . . . .
C281 C 0.6387(2) 0.2722(2) 0.21236(18) 0.1395(16) Uani 1 1 d D U . . .
H28D H 0.604209 0.275165 0.201336 0.167 Uiso 1 1 calc R U . . .
H28E H 0.664764 0.299140 0.240423 0.167 Uiso 1 1 calc R U . . .
C282 C 0.6247(3) 0.2260(2) 0.2197(2) 0.167(2) Uani 1 1 d D U . . .
H28F H 0.602871 0.198669 0.191588 0.201 Uiso 1 1 calc R U . . .
H28G H 0.659490 0.225150 0.235274 0.201 Uiso 1 1 calc R U . . .
C283 C 0.5910(4) 0.2240(3) 0.2464(3) 0.213(3) Uani 1 1 d D U . . .
H28H H 0.555209 0.223072 0.230349 0.256 Uiso 1 1 calc R U . . .
H28I H 0.611984 0.251907 0.274132 0.256 Uiso 1 1 calc R U . . .
C284 C 0.5805(5) 0.1786(4) 0.2549(4) 0.264(5) Uani 1 1 d D U . . .
H28J H 0.574416 0.153560 0.229577 0.397 Uiso 1 1 calc R U . . .
H28K H 0.547621 0.169086 0.260512 0.397 Uiso 1 1 calc R U . . .
H28L H 0.612863 0.184845 0.280053 0.397 Uiso 1 1 calc R U . . .
C285 C 0.7183(2) 0.26909(19) 0.19471(18) 0.1348(15) Uani 1 1 d D U . . .
H28M H 0.708906 0.238196 0.195815 0.162 Uiso 1 1 calc R U . . .
H28N H 0.732551 0.269672 0.172698 0.162 Uiso 1 1 calc R U . . .
C286 C 0.7643(2) 0.3062(2) 0.23828(18) 0.1483(18) Uani 1 1 d D U . . .
H28O H 0.749559 0.307784 0.260134 0.178 Uiso 1 1 calc R U . . .
H28P H 0.776766 0.336959 0.236634 0.178 Uiso 1 1 calc R U . . .
C287 C 0.8143(3) 0.2961(3) 0.2526(3) 0.195(3) Uani 1 1 d D U . . .
H28Q H 0.800893 0.265401 0.254239 0.235 Uiso 1 1 calc R U . . .
H28R H 0.827016 0.293037 0.229564 0.235 Uiso 1 1 calc R U . . .
C288 C 0.8616(5) 0.3291(5) 0.2928(4) 0.293(6) Uani 1 1 d D U . . .
H28S H 0.870467 0.360808 0.294608 0.440 Uiso 1 1 calc R U . . .
H28T H 0.893466 0.323346 0.294331 0.440 Uiso 1 1 calc R U . . .
H28U H 0.853145 0.325855 0.316741 0.440 Uiso 1 1 calc R U . . .
C289 C 0.6765(2) 0.32214(17) 0.17751(16) 0.1291(14) Uani 1 1 d D U . . .
H28V H 0.640970 0.323832 0.168359 0.155 Uiso 1 1 calc R U . . .
H28W H 0.701579 0.346988 0.206896 0.155 Uiso 1 1 calc R U . . .
C290 C 0.7022(2) 0.33291(18) 0.14716(18) 0.1350(15) Uani 1 1 d D U . . .
H29A H 0.674458 0.312180 0.116925 0.162 Uiso 1 1 calc R U . . .
H29B H 0.734368 0.326308 0.152716 0.162 Uiso 1 1 calc R U . . .
C291 C 0.7213(3) 0.3841(2) 0.1530(2) 0.1505(18) Uani 1 1 d D U . . .
H29C H 0.749493 0.404615 0.183163 0.181 Uiso 1 1 calc R U . . .
H29D H 0.689193 0.390734 0.148295 0.181 Uiso 1 1 calc R U . . .
C292 C 0.7465(3) 0.3963(2) 0.1219(2) 0.167(2) Uani 1 1 d D U . . .
H29E H 0.778287 0.389721 0.126284 0.250 Uiso 1 1 calc R U . . .
H29F H 0.758749 0.429400 0.128025 0.250 Uiso 1 1 calc R U . . .
H29G H 0.718258 0.377381 0.092008 0.250 Uiso 1 1 calc R U . . .
C293 C 0.6248(2) 0.23343(19) 0.13501(17) 0.1421(17) Uani 1 1 d D U . . .
H29H H 0.641763 0.237429 0.114947 0.171 Uiso 1 1 calc R U . . .
H29I H 0.621627 0.203927 0.137517 0.171 Uiso 1 1 calc R U . . .
C294 C 0.5658(3) 0.2286(3) 0.1148(2) 0.168(2) Uani 1 1 d D U . . .
H29J H 0.546349 0.219927 0.132373 0.201 Uiso 1 1 calc R U . . .
H29K H 0.568552 0.259159 0.115504 0.201 Uiso 1 1 calc R U . . .
C295 C 0.5326(3) 0.1929(3) 0.0694(2) 0.202(3) Uani 1 1 d D U . . .
H29L H 0.534360 0.163644 0.068446 0.242 Uiso 1 1 calc R U . . .
H29M H 0.549906 0.203776 0.051409 0.242 Uiso 1 1 calc R U . . .
C296 C 0.4708(3) 0.1821(4) 0.0493(3) 0.260(5) Uani 1 1 d D U . . .
H29N H 0.452143 0.168246 0.064953 0.390 Uiso 1 1 calc R U . . .
H29O H 0.452706 0.160225 0.018911 0.390 Uiso 1 1 calc R U . . .
H29P H 0.468400 0.211058 0.051177 0.390 Uiso 1 1 calc R U . . .
N2 N 0.66497(17) 0.27435(13) 0.18018(12) 0.1262(11) Uani 1 1 d D . . . .
C297 C 0.6201(3) 0.4010(2) 0.02056(18) 0.1456(17) Uani 1 1 d D U . . .
H29Q H 0.598175 0.371627 -0.005843 0.175 Uiso 1 1 calc R U . . .
H29R H 0.659471 0.407560 0.030972 0.175 Uiso 1 1 calc R U . . .
C298 C 0.6007(3) 0.3937(2) 0.0554(2) 0.160(2) Uani 1 1 d D U . . .
H29S H 0.631882 0.414659 0.084355 0.192 Uiso 1 1 calc R U . . .
H29T H 0.570162 0.402169 0.053010 0.192 Uiso 1 1 calc R U . . .
C299 C 0.5806(4) 0.3431(3) 0.0508(3) 0.198(3) Uani 1 1 d D U . . .
H29U H 0.612312 0.335841 0.056368 0.237 Uiso 1 1 calc R U . . .
H29V H 0.552448 0.322004 0.020794 0.237 Uiso 1 1 calc R U . . .
C300 C 0.5549(6) 0.3334(4) 0.0822(3) 0.265(5) Uani 1 1 d D U . . .
H30A H 0.537168 0.299749 0.074610 0.397 Uiso 1 1 calc R U . . .
H30B H 0.527040 0.344676 0.079961 0.397 Uiso 1 1 calc R U . . .
H30C H 0.584184 0.349508 0.111904 0.397 Uiso 1 1 calc R U . . .
C301 C 0.6362(4) 0.4890(3) 0.0402(3) 0.195(3) Uani 1 1 d D U . . .
H30D H 0.618188 0.487863 0.059885 0.234 Uiso 1 1 calc R U . . .
H30E H 0.626747 0.508251 0.025273 0.234 Uiso 1 1 calc R U . . .
C302 C 0.7035(3) 0.5138(3) 0.0687(2) 0.206(3) Uani 1 1 d D U . . .
H30F H 0.713597 0.494239 0.082778 0.247 Uiso 1 1 calc R U . . .
H30G H 0.722084 0.517094 0.049525 0.247 Uiso 1 1 calc R U . . .
C303 C 0.7221(5) 0.5604(3) 0.1018(3) 0.240(5) Uani 1 1 d D U . . .
H30H H 0.705012 0.556671 0.121772 0.288 Uiso 1 1 calc R U . . .
H30I H 0.709409 0.578926 0.087560 0.288 Uiso 1 1 calc R U . . .
C304 C 0.7866(6) 0.5870(7) 0.1280(3) 0.365(10) Uani 1 1 d D U . . .
H30J H 0.800854 0.564704 0.131285 0.548 Uiso 1 1 calc R U . . .
H30K H 0.796528 0.609481 0.156491 0.548 Uiso 1 1 calc R U . . .
H30L H 0.802787 0.603507 0.112569 0.548 Uiso 1 1 calc R U . . .
C305 C 0.5452(3) 0.4234(2) -0.0168(2) 0.1534(19) Uani 1 1 d D U . . .
H30M H 0.528788 0.390943 -0.038166 0.184 Uiso 1 1 calc R U . . .
H30N H 0.531191 0.421651 0.005253 0.184 Uiso 1 1 calc R U . . .
C306 C 0.5208(4) 0.4475(3) -0.0393(2) 0.187(3) Uani 1 1 d D U . . .
H30O H 0.529892 0.446316 -0.064066 0.225 Uiso 1 1 calc R U . . .
H30P H 0.538002 0.480705 -0.019361 0.225 Uiso 1 1 calc R U . . .
C307 C 0.4593(5) 0.4273(3) -0.0553(4) 0.198(3) Uani 1 1 d D U . . .
H30Q H 0.444215 0.392992 -0.068553 0.237 Uiso 1 1 calc R U . . .
H30R H 0.452038 0.434757 -0.029552 0.237 Uiso 1 1 calc R U . . .
C308 C 0.4272(5) 0.4389(4) -0.0844(3) 0.240(4) Uani 1 1 d D U . . .
H30S H 0.445962 0.472542 -0.076227 0.361 Uiso 1 1 calc R U . . .
H30T H 0.390867 0.430076 -0.083969 0.361 Uiso 1 1 calc R U . . .
H30U H 0.422101 0.422192 -0.113476 0.361 Uiso 1 1 calc R U . . .
C309 C 0.6367(3) 0.44191(19) -0.0268(2) 0.168(2) Uani 1 1 d D U . . .
H30V H 0.637751 0.468996 -0.033567 0.201 Uiso 1 1 calc R U . . .
H30W H 0.675493 0.446958 -0.013908 0.201 Uiso 1 1 calc R U . . .
C310 C 0.6047(3) 0.3986(2) -0.0692(2) 0.165(2) Uani 1 1 d D U . . .
H31A H 0.566393 0.394229 -0.083336 0.198 Uiso 1 1 calc R U . . .
H31B H 0.602128 0.371023 -0.062813 0.198 Uiso 1 1 calc R U . . .
C311 C 0.6309(3) 0.4007(3) -0.1006(2) 0.172(2) Uani 1 1 d D U . . .
H31C H 0.627124 0.424504 -0.111238 0.206 Uiso 1 1 calc R U . . .
H31D H 0.671080 0.410818 -0.084898 0.206 Uiso 1 1 calc R U . . .
C312 C 0.6052(4) 0.3545(3) -0.1392(3) 0.194(3) Uani 1 1 d D U . . .
H31E H 0.610638 0.331099 -0.129158 0.291 Uiso 1 1 calc R U . . .
H31F H 0.623080 0.358531 -0.158401 0.291 Uiso 1 1 calc R U . . .
H31G H 0.565389 0.344065 -0.154957 0.291 Uiso 1 1 calc R U . . .
N3 N 0.6143(3) 0.44179(15) 0.00822(15) 0.165(2) Uani 1 1 d D . . . .
C313 C 0.5752(3) 0.2388(3) 0.5066(2) 0.171(2) Uani 1 1 d D U . . .
H31H H 0.560624 0.241824 0.528495 0.205 Uiso 1 1 calc R U . . .
H31I H 0.569898 0.206470 0.495387 0.205 Uiso 1 1 calc R U . . .
C314 C 0.6378(3) 0.2718(3) 0.5294(3) 0.179(2) Uani 1 1 d D U . . .
H31J H 0.653558 0.267476 0.508337 0.215 Uiso 1 1 calc R U . . .
H31K H 0.643794 0.304406 0.539673 0.215 Uiso 1 1 calc R U . . .
C315 C 0.6687(4) 0.2635(3) 0.5677(3) 0.216(4) Uani 1 1 d D U . . .
H31L H 0.659290 0.230040 0.558030 0.259 Uiso 1 1 calc R U . . .
H31M H 0.655666 0.271093 0.590133 0.259 Uiso 1 1 calc R U . . .
C316 C 0.7328(4) 0.2930(4) 0.5880(3) 0.245(4) Uani 1 1 d D U . . .
H31N H 0.747657 0.278016 0.570645 0.367 Uiso 1 1 calc R U . . .
H31O H 0.749244 0.295399 0.617467 0.367 Uiso 1 1 calc R U . . .
H31P H 0.741864 0.324306 0.588670 0.367 Uiso 1 1 calc R U . . .
C317 C 0.5480(4) 0.2957(3) 0.4863(4) 0.220(4) Uani 1 1 d D U . . .
H31Q H 0.525326 0.300400 0.462188 0.264 Uiso 1 1 calc R U . . .
H31R H 0.587412 0.316990 0.495536 0.264 Uiso 1 1 calc R U . . .
C318 C 0.5334(5) 0.3104(4) 0.5243(5) 0.318(8) Uani 1 1 d D U . . .
H31S H 0.495140 0.287563 0.516452 0.382 Uiso 1 1 calc R U . . .
H31T H 0.558897 0.309443 0.549760 0.382 Uiso 1 1 calc R U . . .
C319 C 0.5373(7) 0.3579(5) 0.5361(7) 0.412(12) Uani 1 1 d D U . . .
H31U H 0.503496 0.357401 0.516608 0.494 Uiso 1 1 calc R U . . .
H31V H 0.570216 0.379975 0.535278 0.494 Uiso 1 1 calc R U . . .
C320 C 0.5430(12) 0.3718(8) 0.5856(8) 0.59(2) Uani 1 1 d D U . . .
H32A H 0.545823 0.403025 0.596750 0.881 Uiso 1 1 calc R U . . .
H32B H 0.510132 0.349157 0.585496 0.881 Uiso 1 1 calc R U . . .
H32C H 0.576288 0.371540 0.604007 0.881 Uiso 1 1 calc R U . . .
C321 C 0.4787(3) 0.2084(3) 0.4520(3) 0.179(2) Uani 1 1 d D U . . .
H32D H 0.477588 0.177340 0.442731 0.215 Uiso 1 1 calc R U . . .
H32E H 0.468358 0.212326 0.476238 0.215 Uiso 1 1 calc R U . . .
C322 C 0.4364(3) 0.2084(3) 0.4161(3) 0.207(3) Uani 1 1 d D U . . .
H32F H 0.444664 0.201445 0.390815 0.248 Uiso 1 1 calc R U . . .
H32G H 0.439655 0.240194 0.424204 0.248 Uiso 1 1 calc R U . . .
C323 C 0.3771(4) 0.1746(3) 0.4024(3) 0.195(3) Uani 1 1 d D U . . .
H32H H 0.370383 0.180112 0.428490 0.234 Uiso 1 1 calc R U . . .
H32I H 0.373919 0.142800 0.392715 0.234 Uiso 1 1 calc R U . . .
C324 C 0.3298(5) 0.1745(4) 0.3671(3) 0.247(4) Uani 1 1 d D U . . .
H32J H 0.332610 0.205836 0.375288 0.370 Uiso 1 1 calc R U . . .
H32K H 0.294006 0.152464 0.363707 0.370 Uiso 1 1 calc R U . . .
H32L H 0.332565 0.165103 0.339773 0.370 Uiso 1 1 calc R U . . .
C325 C 0.5599(3) 0.2394(3) 0.4331(2) 0.173(2) Uani 1 1 d D U . . .
H32M H 0.537511 0.245219 0.409758 0.208 Uiso 1 1 calc R U . . .
H32N H 0.598927 0.263542 0.445363 0.208 Uiso 1 1 calc R U . . .
C326 C 0.5570(3) 0.1912(3) 0.4127(2) 0.161(2) Uani 1 1 d D U . . .
H32O H 0.583353 0.187031 0.435026 0.194 Uiso 1 1 calc R U . . .
H32P H 0.519205 0.166674 0.403527 0.194 Uiso 1 1 calc R U . . .
C327 C 0.5706(4) 0.1846(3) 0.3738(3) 0.200(3) Uani 1 1 d D U . . .
H32Q H 0.607166 0.210457 0.382160 0.240 Uiso 1 1 calc R U . . .
H32R H 0.542365 0.185907 0.350323 0.240 Uiso 1 1 calc R U . . .
C328 C 0.5720(5) 0.1368(3) 0.3564(3) 0.221(4) Uani 1 1 d D U . . .
H32S H 0.593079 0.131938 0.380668 0.332 Uiso 1 1 calc R U . . .
H32T H 0.589930 0.137493 0.336882 0.332 Uiso 1 1 calc R U . . .
H32U H 0.534031 0.111321 0.340684 0.332 Uiso 1 1 calc R U . . .
N4 N 0.5395(2) 0.24582(16) 0.46911(18) 0.1500(15) Uani 1 1 d D . . . .
C329 C 0.1634(3) 0.0589(3) 0.7709(3) 0.186(3) Uani 1 1 d D U . . .
H32V H 0.153094 0.046965 0.739558 0.223 Uiso 1 1 calc R U . . .
H32W H 0.153126 0.084460 0.777772 0.223 Uiso 1 1 calc R U . . .
C330 C 0.2254(4) 0.0795(3) 0.7946(4) 0.229(4) Uani 1 1 d D U . . .
H33A H 0.237793 0.056902 0.783007 0.274 Uiso 1 1 calc R U . . .
H33B H 0.236305 0.086496 0.825573 0.274 Uiso 1 1 calc R U . . .
C331 C 0.2532(4) 0.1247(4) 0.7891(4) 0.250(4) Uani 1 1 d D U . . .
H33C H 0.235895 0.118560 0.758221 0.300 Uiso 1 1 calc R U . . .
H33D H 0.245549 0.148731 0.805222 0.300 Uiso 1 1 calc R U . . .
C332 C 0.3148(4) 0.1440(4) 0.8043(5) 0.308(7) Uani 1 1 d D U . . .
H33E H 0.328756 0.128795 0.821809 0.462 Uiso 1 1 calc R U . . .
H33F H 0.332780 0.177625 0.821622 0.462 Uiso 1 1 calc R U . . .
H33G H 0.323054 0.138114 0.779246 0.462 Uiso 1 1 calc R U . . .
C333 C 0.1384(4) 0.0360(3) 0.8266(3) 0.193(3) Uani 1 1 d D U . . .
H33H H 0.177988 0.045510 0.844163 0.231 Uiso 1 1 calc R U . . .
H33I H 0.115907 0.009584 0.831395 0.231 Uiso 1 1 calc R U . . .
C334 C 0.1264(4) 0.0777(4) 0.8441(3) 0.221(4) Uani 1 1 d D U . . .
H33J H 0.145935 0.103105 0.836805 0.266 Uiso 1 1 calc R U . . .
H33K H 0.086114 0.067234 0.828845 0.266 Uiso 1 1 calc R U . . .
C335 C 0.1432(5) 0.0967(4) 0.8909(3) 0.241(4) Uani 1 1 d D U . . .
H33L H 0.182813 0.104699 0.905945 0.289 Uiso 1 1 calc R U . . .
H33M H 0.121545 0.071786 0.897693 0.289 Uiso 1 1 calc R U . . .
C336 C 0.1358(7) 0.1402(5) 0.9096(4) 0.362(10) Uani 1 1 d D U . . .
H33N H 0.148211 0.149827 0.940816 0.543 Uiso 1 1 calc R U . . .
H33O H 0.158048 0.165720 0.904134 0.543 Uiso 1 1 calc R U . . .
H33P H 0.096593 0.132706 0.895857 0.543 Uiso 1 1 calc R U . . .
C337 C 0.0665(2) 0.0021(3) 0.7504(2) 0.163(2) Uani 1 1 d D U . . .
H33Q H 0.062059 -0.006814 0.720321 0.195 Uiso 1 1 calc R U . . .
H33R H 0.058138 0.028695 0.757470 0.195 Uiso 1 1 calc R U . . .
C338 C 0.0228(3) -0.0392(3) 0.7520(3) 0.201(3) Uani 1 1 d D U . . .
H33S H 0.028217 -0.067012 0.742007 0.241 Uiso 1 1 calc R U . . .
H33T H 0.028693 -0.031743 0.782359 0.241 Uiso 1 1 calc R U . . .
C339 C -0.0360(3) -0.0506(3) 0.7250(3) 0.213(3) Uani 1 1 d D U . . .
H33U H -0.041013 -0.057113 0.694958 0.256 Uiso 1 1 calc R U . . .
H33V H -0.040779 -0.022400 0.735338 0.256 Uiso 1 1 calc R U . . .
C340 C -0.0835(5) -0.0923(3) 0.7242(4) 0.250(4) Uani 1 1 d D U . . .
H34A H -0.079503 -0.120637 0.714172 0.376 Uiso 1 1 calc R U . . .
H34B H -0.119543 -0.097024 0.704625 0.376 Uiso 1 1 calc R U . . .
H34C H -0.081156 -0.085472 0.753338 0.376 Uiso 1 1 calc R U . . .
C341 C 0.1436(3) -0.0208(3) 0.7711(3) 0.190(3) Uani 1 1 d D U . . .
H34D H 0.182487 -0.008647 0.792172 0.228 Uiso 1 1 calc R U . . .
H34E H 0.120053 -0.045898 0.776766 0.228 Uiso 1 1 calc R U . . .
C342 C 0.1389(4) -0.0427(3) 0.7257(3) 0.188(3) Uani 1 1 d D U . . .
H34F H 0.100994 -0.052626 0.704016 0.226 Uiso 1 1 calc R U . . .
H34G H 0.165500 -0.018898 0.720779 0.226 Uiso 1 1 calc R U . . .
C343 C 0.1505(4) -0.0847(3) 0.7191(3) 0.225(4) Uani 1 1 d D U . . .
H34H H 0.187462 -0.074927 0.742079 0.270 Uiso 1 1 calc R U . . .
H34I H 0.122622 -0.108886 0.722735 0.270 Uiso 1 1 calc R U . . .
C344 C 0.1496(5) -0.1057(4) 0.6770(4) 0.250(4) Uani 1 1 d D U . . .
H34J H 0.116364 -0.109951 0.653973 0.374 Uiso 1 1 calc R U . . .
H34K H 0.149075 -0.135951 0.672985 0.374 Uiso 1 1 calc R U . . .
H34L H 0.182810 -0.085039 0.675918 0.374 Uiso 1 1 calc R U . . .
N5 N 0.1271(2) 0.0189(2) 0.77977(18) 0.1733(19) Uani 1 1 d D . . . .
C345 C 0.0699(5) 0.1934(4) 0.1323(3) 0.229(4) Uani 1 1 d D U . . .
H34M H 0.030767 0.186742 0.117144 0.275 Uiso 1 1 calc R U . . .
H34N H 0.075664 0.169437 0.113907 0.275 Uiso 1 1 calc R U . . .
C346 C 0.1078(5) 0.2414(4) 0.1361(4) 0.244(4) Uani 1 1 d D U . . .
H34O H 0.099312 0.265278 0.151387 0.292 Uiso 1 1 calc R U . . .
H34P H 0.147073 0.249797 0.153327 0.292 Uiso 1 1 calc R U . . .
C347 C 0.0996(8) 0.2409(7) 0.0917(5) 0.396(10) Uani 1 1 d D U . . .
H34Q H 0.112935 0.220055 0.078231 0.475 Uiso 1 1 calc R U . . .
H34R H 0.059448 0.227957 0.073258 0.475 Uiso 1 1 calc R U . . .
C348 C 0.1296(9) 0.2884(8) 0.0930(8) 0.493(17) Uani 1 1 d D U . . .
H34S H 0.122739 0.285754 0.063594 0.740 Uiso 1 1 calc R U . . .
H34T H 0.116011 0.309062 0.105598 0.740 Uiso 1 1 calc R U . . .
H34U H 0.169529 0.301156 0.110574 0.740 Uiso 1 1 calc R U . . .
C349 C 0.0703(4) 0.2263(4) 0.2057(3) 0.226(4) Uani 1 1 d D U . . .
H34V H 0.069280 0.218800 0.230625 0.271 Uiso 1 1 calc R U . . .
H34W H 0.102593 0.257205 0.216988 0.271 Uiso 1 1 calc R U . . .
C350 C 0.0155(4) 0.2289(4) 0.1822(4) 0.284(6) Uani 1 1 d D U . . .
H35A H -0.017698 0.199533 0.173513 0.341 Uiso 1 1 calc R U . . .
H35B H 0.014549 0.234708 0.156211 0.341 Uiso 1 1 calc R U . . .
C351 C 0.0180(5) 0.2712(5) 0.2170(5) 0.277(5) Uani 1 1 d D U . . .
H35C H 0.052793 0.299751 0.226875 0.333 Uiso 1 1 calc R U . . .
H35D H 0.017788 0.264360 0.242376 0.333 Uiso 1 1 calc R U . . .
C352 C -0.0342(5) 0.2794(5) 0.1964(7) 0.379(10) Uani 1 1 d D U . . .
H35E H -0.032562 0.305572 0.217943 0.568 Uiso 1 1 calc R U . . .
H35F H -0.033545 0.286500 0.171515 0.568 Uiso 1 1 calc R U . . .
H35G H -0.068459 0.251201 0.186976 0.568 Uiso 1 1 calc R U . . .
C353 C 0.1371(4) 0.1956(3) 0.1976(3) 0.198(3) Uani 1 1 d D U . . .
H35H H 0.162821 0.229277 0.209647 0.237 Uiso 1 1 calc R U . . .
H35I H 0.146843 0.179047 0.176233 0.237 Uiso 1 1 calc R U . . .
C354 C 0.1466(4) 0.1789(3) 0.2346(3) 0.203(3) Uani 1 1 d D U . . .
H35J H 0.128857 0.144387 0.222776 0.244 Uiso 1 1 calc R U . . .
H35K H 0.130704 0.190135 0.253628 0.244 Uiso 1 1 calc R U . . .
C355 C 0.2122(4) 0.2001(4) 0.2608(3) 0.218(3) Uani 1 1 d D U . . .
H35L H 0.228872 0.193675 0.240764 0.261 Uiso 1 1 calc R U . . .
H35M H 0.229083 0.234295 0.276900 0.261 Uiso 1 1 calc R U . . .
C356 C 0.2220(5) 0.1767(4) 0.2920(4) 0.254(4) Uani 1 1 d D U . . .
H35N H 0.217267 0.191531 0.317144 0.381 Uiso 1 1 calc R U . . .
H35O H 0.259869 0.180188 0.301310 0.381 Uiso 1 1 calc R U . . .
H35P H 0.195311 0.143558 0.277390 0.381 Uiso 1 1 calc R U . . .
C357 C 0.0336(4) 0.1402(3) 0.1659(3) 0.205(3) Uani 1 1 d D U . . .
H35Q H -0.003408 0.138912 0.153963 0.246 Uiso 1 1 calc R U . . .
H35R H 0.039936 0.137215 0.193734 0.246 Uiso 1 1 calc R U . . .
C358 C 0.0335(5) 0.0983(4) 0.1344(4) 0.248(4) Uani 1 1 d D U . . .
H35S H 0.022291 0.098931 0.105507 0.298 Uiso 1 1 calc R U . . .
H35T H 0.071635 0.101664 0.144401 0.298 Uiso 1 1 calc R U . . .
C359 C -0.0055(7) 0.0515(5) 0.1307(5) 0.289(6) Uani 1 1 d D U . . .
H35U H 0.009286 0.051414 0.159661 0.347 Uiso 1 1 calc R U . . .
H35V H -0.041401 0.052101 0.125820 0.347 Uiso 1 1 calc R U . . .
C360 C -0.0192(9) 0.0058(6) 0.0997(6) 0.407(11) Uani 1 1 d D U . . .
H36A H 0.009538 0.009194 0.089418 0.611 Uiso 1 1 calc R U . . .
H36B H -0.055200 -0.006373 0.075234 0.611 Uiso 1 1 calc R U . . .
H36C H -0.020963 -0.015767 0.113857 0.611 Uiso 1 1 calc R U . . .
N6 N 0.0783(3) 0.1880(3) 0.1744(2) 0.188(2) Uani 1 1 d D . . . .
C361 C 0.3358(7) 0.7815(5) 0.1370(6) 0.299(7) Uani 1 1 d D U . . .
H36D H 0.300361 0.776525 0.138904 0.359 Uiso 1 1 calc R U . . .
H36E H 0.325906 0.760907 0.107365 0.359 Uiso 1 1 calc R U . . .
C362 C 0.3636(7) 0.7646(5) 0.1663(6) 0.319(7) Uani 1 1 d D U . . .
H36F H 0.379414 0.788226 0.196033 0.383 Uiso 1 1 calc R U . . .
H36G H 0.395400 0.764176 0.160602 0.383 Uiso 1 1 calc R U . . .
C363 C 0.3329(11) 0.7187(7) 0.1661(8) 0.466(15) Uani 1 1 d D U . . .
H36H H 0.356091 0.702328 0.169198 0.559 Uiso 1 1 calc R U . . .
H36I H 0.298379 0.698817 0.138943 0.559 Uiso 1 1 calc R U . . .
C364 C 0.3191(17) 0.7307(10) 0.2070(11) 0.63(3) Uani 1 1 d D U . . .
H36J H 0.298571 0.701708 0.208969 0.940 Uiso 1 1 calc R U . . .
H36K H 0.353797 0.750552 0.233403 0.940 Uiso 1 1 calc R U . . .
H36L H 0.296468 0.747065 0.203349 0.940 Uiso 1 1 calc R U . . .
C365 C 0.3206(7) 0.8432(6) 0.1137(5) 0.318(7) Uani 1 1 d D U . . .
H36M H 0.287753 0.834280 0.119730 0.382 Uiso 1 1 calc R U . . .
H36N H 0.337450 0.877200 0.121718 0.382 Uiso 1 1 calc R U . . .
C366 C 0.3023(9) 0.8178(8) 0.0657(6) 0.385(9) Uani 1 1 d D U . . .
H36O H 0.299269 0.786108 0.059064 0.462 Uiso 1 1 calc R U . . .
H36P H 0.329463 0.835090 0.056657 0.462 Uiso 1 1 calc R U . . .
C367 C 0.2449(9) 0.8149(10) 0.0418(6) 0.442(13) Uani 1 1 d D U . . .
H36Q H 0.215520 0.782548 0.030473 0.530 Uiso 1 1 calc R U . . .
H36R H 0.237583 0.835355 0.062407 0.530 Uiso 1 1 calc R U . . .
C368 C 0.2424(13) 0.8299(12) 0.0042(10) 0.63(3) Uani 1 1 d D U . . .
H36S H 0.205681 0.827735 -0.010210 0.943 Uiso 1 1 calc R U . . .
H36T H 0.270950 0.862154 0.015340 0.943 Uiso 1 1 calc R U . . .
H36U H 0.248909 0.809398 -0.016564 0.943 Uiso 1 1 calc R U . . .
C369 C 0.4053(7) 0.8283(6) 0.1227(5) 0.307(7) Uani 1 1 d D U . . .
H36V H 0.386304 0.800901 0.094689 0.369 Uiso 1 1 calc R U . . .
H36W H 0.436041 0.825850 0.142717 0.369 Uiso 1 1 calc R U . . .
C370 C 0.4281(9) 0.8761(6) 0.1164(8) 0.413(12) Uani 1 1 d D U . . .
H37A H 0.398298 0.876935 0.093763 0.496 Uiso 1 1 calc R U . . .
H37B H 0.443345 0.903535 0.143678 0.496 Uiso 1 1 calc R U . . .
C371 C 0.4753(10) 0.8750(4) 0.1023(7) 0.391(10) Uani 1 1 d D U . . .
H37C H 0.494901 0.861490 0.119055 0.469 Uiso 1 1 calc R U . . .
H37D H 0.456824 0.852844 0.071592 0.469 Uiso 1 1 calc R U . . .
C372 C 0.5188(12) 0.9192(10) 0.1066(11) 0.560(19) Uani 1 1 d D U . . .
H37E H 0.544631 0.912420 0.096527 0.840 Uiso 1 1 calc R U . . .
H37F H 0.500840 0.932743 0.089217 0.840 Uiso 1 1 calc R U . . .
H37G H 0.539138 0.941439 0.136956 0.840 Uiso 1 1 calc R U . . .
C373 C 0.3935(7) 0.8685(6) 0.1877(5) 0.329(8) Uani 1 1 d D U . . .
H37H H 0.410571 0.899597 0.187563 0.395 Uiso 1 1 calc R U . . .
H37I H 0.423590 0.863406 0.205291 0.395 Uiso 1 1 calc R U . . .
C374 C 0.3512(8) 0.8669(7) 0.2091(6) 0.369(8) Uani 1 1 d D U . . .
H37J H 0.318393 0.867455 0.189468 0.443 Uiso 1 1 calc R U . . .
H37K H 0.338213 0.837540 0.213097 0.443 Uiso 1 1 calc R U . . .
C375 C 0.3789(10) 0.9085(8) 0.2528(6) 0.424(12) Uani 1 1 d D U . . .
H37L H 0.388347 0.937828 0.248664 0.509 Uiso 1 1 calc R U . . .
H37M H 0.413697 0.909846 0.271702 0.509 Uiso 1 1 calc R U . . .
C376 C 0.3376(8) 0.9028(7) 0.2750(7) 0.393(11) Uani 1 1 d D U . . .
H37N H 0.355332 0.929373 0.302917 0.589 Uiso 1 1 calc R U . . .
H37O H 0.303406 0.901785 0.256315 0.589 Uiso 1 1 calc R U . . .
H37P H 0.328690 0.873877 0.279292 0.589 Uiso 1 1 calc R U . . .
N7 N 0.3638(4) 0.8313(4) 0.1418(3) 0.251(4) Uani 1 1 d D . . . .
C377 C 0.0939(11) 0.2618(9) 0.7207(8) 0.454(15) Uani 1 1 d D U . . .
H37Q H 0.064846 0.232988 0.694997 0.544 Uiso 1 1 calc R U . . .
H37R H 0.113357 0.251839 0.741656 0.544 Uiso 1 1 calc R U . . .
C378 C 0.0648(9) 0.2836(8) 0.7401(8) 0.435(13) Uani 1 1 d D U . . .
H37S H 0.042352 0.289566 0.716935 0.522 Uiso 1 1 calc R U . . .
H37T H 0.094545 0.314616 0.762213 0.522 Uiso 1 1 calc R U . . .
C379 C 0.0281(10) 0.2672(9) 0.7605(5) 0.498(16) Uani 1 1 d D U . . .
H37U H 0.054848 0.278740 0.790892 0.597 Uiso 1 1 calc R U . . .
H37V H 0.009633 0.287412 0.760769 0.597 Uiso 1 1 calc R U . . .
C380 C -0.0155(11) 0.2229(9) 0.7536(10) 0.485(16) Uiso 1 1 d D U . . .
H38A H -0.028987 0.228401 0.775620 0.728 Uiso 1 1 calc R U . . .
H38B H -0.046273 0.209760 0.724906 0.728 Uiso 1 1 calc R U . . .
H38C H -0.000217 0.200926 0.755589 0.728 Uiso 1 1 calc R U . . .
C381 C 0.1487(9) 0.2539(7) 0.6768(6) 0.494(16) Uani 1 1 d D U . . .
H38D H 0.112677 0.231557 0.651477 0.592 Uiso 1 1 calc R U . . .
H38E H 0.172717 0.271713 0.665849 0.592 Uiso 1 1 calc R U . . .
C382 C 0.1743(8) 0.2256(7) 0.6928(6) 0.438(13) Uani 1 1 d D U . . .
H38F H 0.213847 0.247067 0.712848 0.526 Uiso 1 1 calc R U . . .
H38G H 0.156174 0.213592 0.709873 0.526 Uiso 1 1 calc R U . . .
C383 C 0.1721(10) 0.1852(8) 0.6605(8) 0.541(18) Uani 1 1 d D U . . .
H38H H 0.187914 0.197018 0.642202 0.649 Uiso 1 1 calc R U . . .
H38I H 0.132417 0.162969 0.641619 0.649 Uiso 1 1 calc R U . . .
C384 C 0.2004(10) 0.1580(7) 0.6759(10) 0.545(19) Uani 1 1 d D U . . .
H38J H 0.195031 0.132939 0.650882 0.818 Uiso 1 1 calc R U . . .
H38K H 0.240193 0.178837 0.693611 0.818 Uiso 1 1 calc R U . . .
H38L H 0.184381 0.144594 0.693024 0.818 Uiso 1 1 calc R U . . .
C385 C 0.1913(8) 0.3236(7) 0.7500(5) 0.367(10) Uani 1 1 d D U . . .
H38M H 0.182020 0.344804 0.768062 0.440 Uiso 1 1 calc R U . . .
H38N H 0.201734 0.305281 0.765717 0.440 Uiso 1 1 calc R U . . .
C386 C 0.2428(7) 0.3539(7) 0.7450(6) 0.329(7) Uani 1 1 d D U . . .
H38O H 0.245669 0.332738 0.721523 0.395 Uiso 1 1 calc R U . . .
H38P H 0.233957 0.376274 0.734609 0.395 Uiso 1 1 calc R U . . .
C387 C 0.3012(8) 0.3820(4) 0.7833(5) 0.317(8) Uani 1 1 d D U . . .
H38Q H 0.299560 0.406074 0.805155 0.381 Uiso 1 1 calc R U . . .
H38R H 0.307867 0.360485 0.796226 0.381 Uiso 1 1 calc R U . . .
C388 C 0.3533(6) 0.4069(6) 0.7773(7) 0.466(18) Uani 1 1 d D U . . .
H38S H 0.386666 0.416240 0.803078 0.699 Uiso 1 1 calc R U . . .
H38T H 0.353466 0.434600 0.772737 0.699 Uiso 1 1 calc R U . . .
H38U H 0.352692 0.385654 0.752134 0.699 Uiso 1 1 calc R U . . .
C389 C 0.1232(7) 0.3211(5) 0.6865(5) 0.313(7) Uani 1 1 d D U . . .
H38V H 0.153650 0.337969 0.680044 0.376 Uiso 1 1 calc R U . . .
H38W H 0.119954 0.344536 0.707803 0.376 Uiso 1 1 calc R U . . .
C390 C 0.0687(7) 0.2940(7) 0.6451(5) 0.372(10) Uani 1 1 d D U . . .
H39A H 0.037125 0.282204 0.652266 0.446 Uiso 1 1 calc R U . . .
H39B H 0.069044 0.266841 0.625875 0.446 Uiso 1 1 calc R U . . .
C391 C 0.0612(8) 0.3257(7) 0.6216(6) 0.354(9) Uani 1 1 d D U . . .
H39C H 0.065726 0.354250 0.642890 0.425 Uiso 1 1 calc R U . . .
H39D H 0.092349 0.335459 0.613643 0.425 Uiso 1 1 calc R U . . .
C392 C 0.0081(8) 0.3080(9) 0.5815(6) 0.431(13) Uani 1 1 d D U . . .
H39E H 0.010327 0.332457 0.570900 0.646 Uiso 1 1 calc R U . . .
H39F H 0.003215 0.280552 0.559203 0.646 Uiso 1 1 calc R U . . .
H39G H -0.023569 0.299457 0.588629 0.646 Uiso 1 1 calc R U . . .
N8 N 0.1374(6) 0.2889(5) 0.7061(3) 0.298(6) Uani 1 1 d D . . . .
C393 C 0.1216(2) 0.54743(19) 0.27272(17) 0.1296(14) Uani 1 1 d D U . . .
H39H H 0.112007 0.573481 0.278426 0.156 Uiso 1 1 calc R U . . .
H39I H 0.116536 0.536917 0.242487 0.156 Uiso 1 1 calc R U . . .
C394 C 0.1839(2) 0.5662(2) 0.3030(2) 0.1495(18) Uani 1 1 d D U . . .
H39J H 0.190074 0.578112 0.333477 0.179 Uiso 1 1 calc R U . . .
H39K H 0.194261 0.540606 0.297821 0.179 Uiso 1 1 calc R U . . .
C395 C 0.2198(3) 0.6048(3) 0.2949(3) 0.190(3) Uani 1 1 d D U . . .
H39L H 0.209818 0.630593 0.301234 0.228 Uiso 1 1 calc R U . . .
H39M H 0.211110 0.593000 0.263845 0.228 Uiso 1 1 calc R U . . .
C396 C 0.2831(3) 0.6248(3) 0.3215(3) 0.224(4) Uani 1 1 d D U . . .
H39N H 0.303026 0.649543 0.314130 0.335 Uiso 1 1 calc R U . . .
H39O H 0.292567 0.637543 0.352330 0.335 Uiso 1 1 calc R U . . .
H39P H 0.293862 0.599873 0.314865 0.335 Uiso 1 1 calc R U . . .
C397 C 0.0927(2) 0.46515(19) 0.26715(18) 0.1341(16) Uani 1 1 d D U . . .
H39Q H 0.130170 0.474568 0.289169 0.161 Uiso 1 1 calc R U . . .
H39R H 0.065777 0.439942 0.270485 0.161 Uiso 1 1 calc R U . . .
C398 C 0.0906(2) 0.44525(19) 0.22314(19) 0.1382(16) Uani 1 1 d D U . . .
H39S H 0.121481 0.468539 0.221209 0.166 Uiso 1 1 calc R U . . .
H39T H 0.055374 0.439757 0.200940 0.166 Uiso 1 1 calc R U . . .
C399 C 0.0949(3) 0.3988(2) 0.2129(3) 0.173(2) Uani 1 1 d D U . . .
H39U H 0.128834 0.403658 0.236286 0.207 Uiso 1 1 calc R U . . .
H39V H 0.062587 0.374806 0.212768 0.207 Uiso 1 1 calc R U . . .
C400 C 0.0969(4) 0.3805(3) 0.1701(3) 0.219(4) Uani 1 1 d D U . . .
H40A H 0.061594 0.371854 0.146481 0.329 Uiso 1 1 calc R U . . .
H40B H 0.103331 0.353123 0.167064 0.329 Uiso 1 1 calc R U . . .
H40C H 0.127211 0.404837 0.169087 0.329 Uiso 1 1 calc R U . . .
C401 C 0.02097(19) 0.4943(2) 0.24608(16) 0.1341(16) Uani 1 1 d D U . . .
H40D H 0.014848 0.522105 0.254394 0.161 Uiso 1 1 calc R U . . .
H40E H 0.018433 0.487053 0.216574 0.161 Uiso 1 1 calc R U . . .
C402 C -0.0258(2) 0.4534(3) 0.2448(2) 0.183(3) Uani 1 1 d D U . . .
H40F H -0.019836 0.425539 0.236380 0.220 Uiso 1 1 calc R U . . .
H40G H -0.023391 0.460609 0.274249 0.220 Uiso 1 1 calc R U . . .
C403 C -0.0839(2) 0.4415(3) 0.2141(2) 0.170(2) Uani 1 1 d D U . . .
H40H H -0.087696 0.432085 0.184185 0.204 Uiso 1 1 calc R U . . .
H40I H -0.089877 0.469447 0.221394 0.204 Uiso 1 1 calc R U . . .
C404 C -0.1286(3) 0.4012(3) 0.2169(3) 0.231(4) Uani 1 1 d D U . . .
H40J H -0.127430 0.372040 0.204342 0.346 Uiso 1 1 calc R U . . .
H40K H -0.165474 0.397974 0.200992 0.346 Uiso 1 1 calc R U . . .
H40L H -0.121121 0.408332 0.247218 0.346 Uiso 1 1 calc R U . . .
C405 C 0.0865(2) 0.5230(2) 0.32429(17) 0.1512(19) Uani 1 1 d D U . . .
H40M H 0.058030 0.497314 0.325923 0.181 Uiso 1 1 calc R U . . .
H40N H 0.123325 0.528001 0.343665 0.181 Uiso 1 1 calc R U . . .
C406 C 0.0810(3) 0.5672(3) 0.34153(19) 0.165(2) Uani 1 1 d D U . . .
H40O H 0.049825 0.566489 0.318848 0.199 Uiso 1 1 calc R U . . .
H40P H 0.115447 0.594736 0.348669 0.199 Uiso 1 1 calc R U . . .
C407 C 0.0706(5) 0.5719(5) 0.3828(3) 0.245(4) Uani 1 1 d D U . . .
H40Q H 0.097777 0.567043 0.403735 0.295 Uiso 1 1 calc R U . . .
H40R H 0.032771 0.548164 0.374883 0.295 Uiso 1 1 calc R U . . .
C408 C 0.0768(7) 0.6222(5) 0.4037(4) 0.313(7) Uani 1 1 d D U . . .
H40S H 0.113191 0.645524 0.409337 0.469 Uiso 1 1 calc R U . . .
H40T H 0.073592 0.626673 0.430898 0.469 Uiso 1 1 calc R U . . .
H40U H 0.047501 0.625752 0.383879 0.469 Uiso 1 1 calc R U . . .
N9 N 0.08054(14) 0.50704(15) 0.27720(12) 0.1212(11) Uani 1 1 d D . . . .
C409 C 0.1763(11) 0.0006(11) 0.0682(9) 0.517(4) Uani 1 1 d D U . . .
H40V H 0.152563 -0.032340 0.061294 0.620 Uiso 1 1 calc R U . . .
H40W H 0.182525 0.019231 0.097450 0.620 Uiso 1 1 calc R U . . .
C410 C 0.1429(12) 0.0144(11) 0.0376(10) 0.517(4) Uani 1 1 d D U . . .
H41A H 0.134817 -0.004937 0.007946 0.620 Uiso 1 1 calc R U . . .
H41B H 0.166305 0.047214 0.043713 0.620 Uiso 1 1 calc R U . . .
C411 C 0.0875(11) 0.0102(10) 0.0382(10) 0.517(4) Uani 1 1 d D U . . .
H41C H 0.057356 -0.011398 0.008911 0.620 Uiso 1 1 calc R U . . .
H41D H 0.081118 -0.004626 0.058018 0.620 Uiso 1 1 calc R U . . .
C412 C 0.0819(13) 0.0545(11) 0.0513(11) 0.517(4) Uani 1 1 d D U . . .
H41E H 0.044996 0.047007 0.050317 0.775 Uiso 1 1 calc R U . . .
H41F H 0.110392 0.075957 0.080647 0.775 Uiso 1 1 calc R U . . .
H41G H 0.086535 0.069158 0.031343 0.775 Uiso 1 1 calc R U . . .
C413 C 0.2558(11) -0.0109(10) 0.1067(10) 0.517(4) Uani 1 1 d D U . . .
H41H H 0.281089 0.017476 0.133751 0.620 Uiso 1 1 calc R U . . .
H41I H 0.278813 -0.025016 0.098994 0.620 Uiso 1 1 calc R U . . .
C414 C 0.2143(12) -0.0458(10) 0.1168(10) 0.517(4) Uani 1 1 d D U . . .
H41J H 0.195843 -0.077509 0.093603 0.620 Uiso 1 1 calc R U . . .
H41K H 0.185428 -0.036331 0.118523 0.620 Uiso 1 1 calc R U . . .
C415 C 0.2480(12) -0.0454(10) 0.1612(10) 0.517(4) Uani 1 1 d D U . . .
H41L H 0.279185 -0.051126 0.159163 0.620 Uiso 1 1 calc R U . . .
H41M H 0.264496 -0.013453 0.183461 0.620 Uiso 1 1 calc R U . . .
C416 C 0.2198(13) -0.0782(10) 0.1777(10) 0.517(4) Uani 1 1 d D U . . .
H41N H 0.246606 -0.073271 0.205469 0.775 Uiso 1 1 calc R U . . .
H41O H 0.189641 -0.072421 0.181420 0.775 Uiso 1 1 calc R U . . .
H41P H 0.204420 -0.110323 0.156974 0.775 Uiso 1 1 calc R U . . .
C417 C 0.2742(12) 0.0574(9) 0.0860(9) 0.517(4) Uani 1 1 d D U . . .
H41Q H 0.269968 0.064304 0.060196 0.620 Uiso 1 1 calc R U . . .
H41R H 0.263454 0.076989 0.104113 0.620 Uiso 1 1 calc R U . . .
C418 C 0.3354(12) 0.0707(9) 0.1116(9) 0.517(4) Uani 1 1 d D U . . .
H41S H 0.342165 0.071803 0.140816 0.620 Uiso 1 1 calc R U . . .
H41T H 0.344440 0.046920 0.096898 0.620 Uiso 1 1 calc R U . . .
C419 C 0.3712(12) 0.1166(11) 0.1149(10) 0.517(4) Uani 1 1 d D U . . .
H41U H 0.348520 0.122357 0.091621 0.620 Uiso 1 1 calc R U . . .
H41V H 0.401035 0.113494 0.107693 0.620 Uiso 1 1 calc R U . . .
C420 C 0.3991(13) 0.1606(9) 0.1557(10) 0.517(4) Uani 1 1 d D U . . .
H42A H 0.420876 0.187136 0.151140 0.775 Uiso 1 1 calc R U . . .
H42B H 0.370778 0.166043 0.163135 0.775 Uiso 1 1 calc R U . . .
H42C H 0.423703 0.157110 0.179333 0.775 Uiso 1 1 calc R U . . .
C421 C 0.2357(11) -0.0225(9) 0.0303(9) 0.517(4) Uani 1 1 d D U . . .
H42D H 0.207722 -0.023006 0.005289 0.620 Uiso 1 1 calc R U . . .
H42E H 0.223814 -0.055147 0.027260 0.620 Uiso 1 1 calc R U . . .
C422 C 0.2918(12) -0.0052(10) 0.0272(10) 0.517(4) Uani 1 1 d D U . . .
H42F H 0.298964 0.024016 0.022891 0.620 Uiso 1 1 calc R U . . .
H42G H 0.321447 0.002902 0.055412 0.620 Uiso 1 1 calc R U . . .
C423 C 0.2980(12) -0.0381(10) -0.0081(9) 0.517(4) Uani 1 1 d D U . . .
H42H H 0.284489 -0.032794 -0.034536 0.620 Uiso 1 1 calc R U . . .
H42I H 0.272608 -0.070442 -0.014576 0.620 Uiso 1 1 calc R U . . .
C424 C 0.3562(13) -0.0353(10) 0.0000(10) 0.517(4) Uani 1 1 d D U . . .
H42J H 0.353100 -0.058336 -0.025342 0.775 Uiso 1 1 calc R U . . .
H42K H 0.382001 -0.004012 0.005185 0.775 Uiso 1 1 calc R U . . .
H42L H 0.370054 -0.041869 0.025256 0.775 Uiso 1 1 calc R U . . .
N10 N 0.2337(9) 0.0048(9) 0.0713(8) 0.517(4) Uani 1 1 d D . . . .
C425 C -0.0005(16) 0.0454(9) 0.4958(11) 0.367(4) Uani 0.5 1 d D U P A -1
H42M H -0.034590 0.039355 0.471841 0.441 Uiso 0.5 1 calc R U P A -1
H42N H 0.031438 0.063010 0.491174 0.441 Uiso 0.5 1 calc R U P A -1
C426 C 0.0039(14) 0.0772(9) 0.5385(10) 0.367(4) Uani 0.5 1 d D U P A -1
H42O H 0.040662 0.088775 0.562516 0.441 Uiso 0.5 1 calc R U P A -1
H42P H -0.025304 0.059806 0.545791 0.441 Uiso 0.5 1 calc R U P A -1
C427 C -0.0040(12) 0.1187(9) 0.5301(12) 0.367(4) Uani 0.5 1 d D U P A -1
H42Q H -0.025452 0.108218 0.498683 0.441 Uiso 0.5 1 calc R U P A -1
H42R H -0.026268 0.126646 0.544414 0.441 Uiso 0.5 1 calc R U P A -1
C428 C 0.0506(13) 0.1632(10) 0.5461(12) 0.367(4) Uani 0.5 1 d D U P A -1
H42S H 0.041958 0.187240 0.539655 0.551 Uiso 0.5 1 calc R U P A -1
H42T H 0.071784 0.174463 0.577341 0.551 Uiso 0.5 1 calc R U P A -1
H42U H 0.072602 0.156004 0.531533 0.551 Uiso 0.5 1 calc R U P A -1
C429 C 0.0021(11) -0.0227(11) 0.4484(9) 0.367(4) Uani 0.5 1 d D U P A -1
H42V H -0.021864 -0.056885 0.434020 0.441 Uiso 0.5 1 calc R U P A -1
H42W H -0.010940 -0.008856 0.428566 0.441 Uiso 0.5 1 calc R U P A -1
C430 C 0.0637(12) -0.0116(13) 0.4588(10) 0.367(4) Uani 0.5 1 d D U P A -1
H43A H 0.071430 -0.032387 0.472269 0.441 Uiso 0.5 1 calc R U P A -1
H43B H 0.086805 0.020554 0.481465 0.441 Uiso 0.5 1 calc R U P A -1
C431 C 0.0872(13) -0.0145(13) 0.4244(11) 0.367(4) Uani 0.5 1 d D U P A -1
H43C H 0.055353 -0.032828 0.395395 0.441 Uiso 0.5 1 calc R U P A -1
H43D H 0.106530 0.017468 0.426527 0.441 Uiso 0.5 1 calc R U P A -1
C432 C 0.1273(14) -0.0359(12) 0.4273(12) 0.367(4) Uani 0.5 1 d D U P A -1
H43E H 0.115724 -0.061396 0.436425 0.551 Uiso 0.5 1 calc R U P A -1
H43F H 0.164958 -0.011997 0.448317 0.551 Uiso 0.5 1 calc R U P A -1
H43G H 0.126764 -0.048065 0.398936 0.551 Uiso 0.5 1 calc R U P A -1
C433 C 0.0522(10) 0.0013(10) 0.5247(10) 0.367(4) Uani 0.5 1 d D U P A -1
H43H H 0.060515 0.020032 0.554499 0.441 Uiso 0.5 1 calc R U P A -1
H43I H 0.083776 0.017356 0.518861 0.441 Uiso 0.5 1 calc R U P A -1
C434 C 0.0466(13) -0.0484(12) 0.5208(14) 0.367(4) Uani 0.5 1 d D U P A -1
H43J H 0.047545 -0.051608 0.547808 0.441 Uiso 0.5 1 calc R U P A -1
H43K H 0.010321 -0.072654 0.496862 0.441 Uiso 0.5 1 calc R U P A -1
C435 C 0.0943(14) -0.0564(11) 0.5124(14) 0.367(4) Uani 0.5 1 d D U P A -1
H43L H 0.088150 -0.059975 0.482643 0.441 Uiso 0.5 1 calc R U P A -1
H43M H 0.130088 -0.028187 0.532365 0.441 Uiso 0.5 1 calc R U P A -1
C436 C 0.0993(16) -0.0991(12) 0.5183(15) 0.367(4) Uani 0.5 1 d D U P A -1
H43N H 0.129878 -0.101508 0.512450 0.551 Uiso 0.5 1 calc R U P A -1
H43O H 0.106511 -0.095599 0.547918 0.551 Uiso 0.5 1 calc R U P A -1
H43P H 0.064498 -0.127444 0.498109 0.551 Uiso 0.5 1 calc R U P A -1
C437 C -0.0503(9) -0.0347(12) 0.4980(11) 0.367(4) Uani 0.5 1 d D U P A -1
H43Q H -0.050034 -0.065246 0.490997 0.441 Uiso 0.5 1 calc R U P A -1
H43R H -0.041993 -0.022003 0.528881 0.441 Uiso 0.5 1 calc R U P A -1
C438 C -0.1090(10) -0.0435(11) 0.4720(13) 0.367(4) Uani 0.5 1 d D U P A -1
H43S H -0.114865 -0.047252 0.442196 0.441 Uiso 0.5 1 calc R U P A -1
H43T H -0.114517 -0.016638 0.485274 0.441 Uiso 0.5 1 calc R U P A -1
C439 C -0.1507(11) -0.0878(11) 0.4710(13) 0.367(4) Uani 0.5 1 d D U P A -1
H43U H -0.145467 -0.114572 0.456748 0.441 Uiso 0.5 1 calc R U P A -1
H43V H -0.142787 -0.084391 0.500966 0.441 Uiso 0.5 1 calc R U P A -1
C440 C -0.2111(11) -0.0985(12) 0.4473(12) 0.367(4) Uani 0.5 1 d D U P A -1
H44A H -0.235581 -0.127131 0.447737 0.551 Uiso 0.5 1 calc R U P A -1
H44B H -0.216882 -0.072595 0.461555 0.551 Uiso 0.5 1 calc R U P A -1
H44C H -0.219564 -0.102794 0.417311 0.551 Uiso 0.5 1 calc R U P A -1
N11 N -0.0021(9) -0.0018(9) 0.4922(9) 0.367(4) Uani 0.5 1 d D . P A -1
C441 C -0.0315(10) 0.4472(7) -0.0356(7) 0.253(10) Uani 0.5 1 d D U P B -1
H44D H -0.002392 0.438900 -0.038857 0.304 Uiso 0.5 1 calc R U P B -1
H44E H -0.043838 0.458170 -0.058224 0.304 Uiso 0.5 1 calc R U P B -1
C442 C -0.0049(9) 0.4880(8) 0.0083(8) 0.221(9) Uani 0.5 1 d D U P B -1
H44F H 0.013799 0.479958 0.031388 0.265 Uiso 0.5 1 calc R U P B -1
H44G H -0.033914 0.494700 0.014083 0.265 Uiso 0.5 1 calc R U P B -1
C443 C 0.0385(10) 0.5322(9) 0.0082(8) 0.277(14) Uani 0.5 1 d D U P B -1
H44H H 0.045023 0.522808 -0.017698 0.332 Uiso 0.5 1 calc R U P B -1
H44I H 0.023258 0.554556 0.006593 0.332 Uiso 0.5 1 calc R U P B -1
C444 C 0.0947(11) 0.5566(12) 0.0494(9) 0.348(18) Uani 0.5 1 d D U P B -1
H44J H 0.120747 0.583904 0.048219 0.522 Uiso 0.5 1 calc R U P B -1
H44K H 0.088530 0.566469 0.075026 0.522 Uiso 0.5 1 calc R U P B -1
H44L H 0.110276 0.534747 0.050755 0.522 Uiso 0.5 1 calc R U P B -1
C445 C -0.0562(10) 0.3767(7) -0.0192(6) 0.278(11) Uani 0.5 1 d D U P B -1
H44M H -0.026464 0.374889 -0.027164 0.333 Uiso 0.5 1 calc R U P B -1
H44N H -0.037650 0.398017 0.011800 0.333 Uiso 0.5 1 calc R U P B -1
C446 C -0.0904(10) 0.3283(7) -0.0222(8) 0.279(9) Uani 0.5 1 d D U P B -1
H44O H -0.115807 0.307830 -0.052986 0.335 Uiso 0.5 1 calc R U P B -1
H44P H -0.113726 0.331129 -0.007038 0.335 Uiso 0.5 1 calc R U P B -1
C447 C -0.0578(13) 0.3034(8) -0.0037(9) 0.351(17) Uani 0.5 1 d D U P B -1
H44Q H -0.072413 0.272683 -0.027315 0.422 Uiso 0.5 1 calc R U P B -1
H44R H -0.018790 0.321558 0.001952 0.422 Uiso 0.5 1 calc R U P B -1
C448 C -0.056(2) 0.2945(13) 0.0363(9) 0.60(4) Uani 0.5 1 d D U P B -1
H44S H -0.033027 0.278500 0.042027 0.905 Uiso 0.5 1 calc R U P B -1
H44T H -0.039395 0.324257 0.061009 0.905 Uiso 0.5 1 calc R U P B -1
H44U H -0.093469 0.274972 0.031497 0.905 Uiso 0.5 1 calc R U P B -1
C449 C -0.1219(10) 0.4107(10) -0.0268(9) 0.322(13) Uani 0.5 1 d D U P B -1
H44V H -0.140376 0.382753 -0.022030 0.387 Uiso 0.5 1 calc R U P B -1
H44W H -0.099264 0.437118 0.001903 0.387 Uiso 0.5 1 calc R U P B -1
C450 C -0.1681(13) 0.4206(13) -0.0526(10) 0.369(15) Uani 0.5 1 d D U P B -1
H45A H -0.196726 0.391090 -0.077680 0.443 Uiso 0.5 1 calc R U P B -1
H45B H -0.151640 0.442818 -0.064029 0.443 Uiso 0.5 1 calc R U P B -1
C451 C -0.1983(9) 0.4403(9) -0.0289(7) 0.258(9) Uani 0.5 1 d D U P B -1
H45C H -0.192581 0.432757 -0.003292 0.309 Uiso 0.5 1 calc R U P B -1
H45D H -0.178480 0.474671 -0.017933 0.309 Uiso 0.5 1 calc R U P B -1
C452 C -0.2608(9) 0.4254(6) -0.0523(5) 0.38(2) Uani 0.5 1 d D U P B -1
H45E H -0.272232 0.441299 -0.032332 0.571 Uiso 0.5 1 calc R U P B -1
H45F H -0.267815 0.433785 -0.077048 0.571 Uiso 0.5 1 calc R U P B -1
H45G H -0.282011 0.391585 -0.062308 0.571 Uiso 0.5 1 calc R U P B -1
C453 C -0.1152(13) 0.3720(10) -0.0942(5) 0.39(2) Uani 0.5 1 d D U P B -1
H45H H -0.154603 0.354382 -0.100580 0.468 Uiso 0.5 1 calc R U P B -1
H45I H -0.113249 0.392804 -0.109578 0.468 Uiso 0.5 1 calc R U P B -1
C454 C -0.0952(16) 0.3371(13) -0.1122(7) 0.366(16) Uani 0.5 1 d D U P B -1
H45J H -0.054108 0.352476 -0.098169 0.439 Uiso 0.5 1 calc R U P B -1
H45K H -0.108297 0.310345 -0.104401 0.439 Uiso 0.5 1 calc R U P B -1
C455 C -0.1154(14) 0.3186(12) -0.1610(7) 0.329(13) Uani 0.5 1 d D U P B -1
H45L H -0.099887 0.345228 -0.168385 0.395 Uiso 0.5 1 calc R U P B -1
H45M H -0.156326 0.305680 -0.174775 0.395 Uiso 0.5 1 calc R U P B -1
C456 C -0.1002(14) 0.2812(12) -0.1805(9) 0.37(2) Uani 0.5 1 d D U P B -1
H45N H -0.114870 0.271624 -0.211790 0.557 Uiso 0.5 1 calc R U P B -1
H45O H -0.059698 0.293781 -0.167874 0.557 Uiso 0.5 1 calc R U P B -1
H45P H -0.116268 0.254141 -0.174278 0.557 Uiso 0.5 1 calc R U P B -1
N12 N -0.0810(6) 0.4026(6) -0.0445(4) 0.227(7) Uani 0.5 1 d D . P B -1
C457 C 0.6061(12) 0.7817(7) 0.0678(7) 0.618(11) Uani 1 1 d D . . . .
H457 H 0.568418 0.760273 0.057887 0.742 Uiso 1 1 calc R U . . .
C458 C 0.7033(12) 0.7937(7) 0.0771(10) 0.618(11) Uani 1 1 d D . . . .
H45Q H 0.721426 0.773869 0.072873 0.927 Uiso 1 1 calc R U . . .
H45R H 0.705472 0.810752 0.058564 0.927 Uiso 1 1 calc R U . . .
H45S H 0.722100 0.815983 0.107320 0.927 Uiso 1 1 calc R U . . .
C459 C 0.6220(15) 0.7154(6) 0.0456(9) 0.618(11) Uani 1 1 d D . . . .
H45T H 0.652380 0.707700 0.046060 0.927 Uiso 1 1 calc R U . . .
H45U H 0.603907 0.700910 0.061246 0.927 Uiso 1 1 calc R U . . .
H45V H 0.594897 0.703695 0.015653 0.927 Uiso 1 1 calc R U . . .
N13 N 0.6434(12) 0.7639(6) 0.0654(7) 0.618(11) Uani 1 1 d D . . . .
O49 O 0.6189(12) 0.8224(5) 0.0817(7) 0.618(11) Uani 1 1 d D . . . .
C460 C 0.8929(5) 0.1430(5) 0.2045(3) 0.352(15) Uani 0.880(11) 1 d D . P . .
H460 H 0.857645 0.134839 0.183001 0.423 Uiso 0.880(11) 1 calc R U P . .
C461 C 0.8896(7) 0.2077(6) 0.2599(6) 0.328(10) Uani 0.880(11) 1 d D . P . .
H46A H 0.913724 0.231018 0.289582 0.492 Uiso 0.880(11) 1 calc R U P . .
H46B H 0.882307 0.223338 0.240698 0.492 Uiso 0.880(11) 1 calc R U P . .
H46C H 0.854366 0.186828 0.258291 0.492 Uiso 0.880(11) 1 calc R U P . .
C462 C 0.9711(5) 0.1854(6) 0.2756(6) 0.387(14) Uani 0.880(11) 1 d D . P . .
H46D H 0.985793 0.211158 0.303523 0.581 Uiso 0.880(11) 1 calc R U P . .
H46E H 0.965522 0.156570 0.279591 0.581 Uiso 0.880(11) 1 calc R U P . .
H46F H 0.997558 0.192308 0.263071 0.581 Uiso 0.880(11) 1 calc R U P . .
N14 N 0.9175(4) 0.1798(4) 0.2462(3) 0.230(4) Uani 0.880(11) 1 d D . P . .
O50 O 0.9204(9) 0.1220(6) 0.1978(8) 0.428(13) Uani 0.880(11) 1 d D . P . .
C463 C -0.0586(7) 0.5972(6) 0.1546(5) 0.216(4) Uani 0.443(8) 1 d D . P . .
H463 H -0.071728 0.601083 0.176056 0.259 Uiso 0.443(8) 1 calc R U P . .
C464 C -0.0928(9) 0.5116(6) 0.1456(6) 0.216(4) Uani 0.443(8) 1 d D . P . .
H46G H -0.132694 0.501631 0.135421 0.324 Uiso 0.443(8) 1 calc R U P . .
H46H H -0.075184 0.522728 0.177116 0.324 Uiso 0.443(8) 1 calc R U P . .
H46I H -0.086790 0.485312 0.132558 0.324 Uiso 0.443(8) 1 calc R U P . .
C465 C -0.0430(9) 0.5461(8) 0.1020(6) 0.216(4) Uani 0.443(8) 1 d D . P . .
H46J H -0.024481 0.576248 0.101028 0.324 Uiso 0.443(8) 1 calc R U P . .
H46K H -0.072606 0.523688 0.073273 0.324 Uiso 0.443(8) 1 calc R U P . .
H46L H -0.015906 0.534685 0.111062 0.324 Uiso 0.443(8) 1 calc R U P . .
N15 N -0.0668(6) 0.5517(5) 0.1327(4) 0.216(4) Uani 0.443(8) 1 d D . P . .
O51 O -0.0358(6) 0.6329(5) 0.1486(4) 0.216(4) Uani 0.443(8) 1 d D . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0019 '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'
B B 0.0017 0.0008 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0076 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0130 0.0070 '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
C18 C1 O1 128.9(4) . . ?
C18 C1 C2 121.0(4) . . ?
O1 C1 C2 110.1(4) . . ?
O2 C2 C3 128.3(4) . . ?
O2 C2 C1 111.3(4) . . ?
C3 C2 C1 120.4(4) . . ?
C2 C3 C4 119.9(4) . . ?
C17 C4 C3 119.3(4) . . ?
C17 C4 C5 120.4(4) . . ?
C3 C4 C5 120.3(4) . . ?
C6 C5 C10 118.1(4) . . ?
C6 C5 C4 121.9(4) . . ?
C10 C5 C4 120.0(4) . . ?
C7 C6 C5 120.5(5) . . ?
O5 C7 C6 128.7(5) . . ?
O5 C7 C8 109.5(4) . . ?
C6 C7 C8 121.8(4) . . ?
O6 C8 C9 128.7(6) . . ?
O6 C8 C7 111.4(4) . . ?
C9 C8 C7 119.9(5) . . ?
C8 C9 C10 120.1(5) . . ?
C9 C10 C5 119.5(4) . . ?
C9 C10 C11 120.4(4) . . ?
C5 C10 C11 120.1(4) . . ?
C12 C11 C16 119.0(4) . . ?
C12 C11 C10 121.5(4) . . ?
C16 C11 C10 119.5(4) . . ?
C13 C12 C11 121.0(4) . . ?
C12 C13 O9 130.2(4) . . ?
C12 C13 C14 120.2(5) . . ?
O9 C13 C14 109.6(4) . . ?
O10 C14 C15 127.9(4) . . ?
O10 C14 C13 111.0(4) . . ?
C15 C14 C13 121.1(4) . . ?
C14 C15 C16 119.2(4) . . ?
C11 C16 C15 119.5(4) . . ?
C11 C16 C17 120.2(4) . . ?
C15 C16 C17 120.3(4) . . ?
C4 C17 C18 119.1(4) . . ?
C4 C17 C16 119.7(4) . . ?
C18 C17 C16 121.1(4) . . ?
C1 C18 C17 120.2(4) . . ?
C20 C19 C28 115.4(5) . . ?
C20 C19 C29 121.8(4) . . ?
C28 C19 C29 122.7(4) . . ?
C19 C20 O7 125.2(5) . . ?
C19 C20 C21 123.7(4) . . ?
O7 C20 C21 111.0(4) . . ?
C22 C21 O8 130.6(6) . . ?
C22 C21 C20 120.0(4) . . ?
O8 C21 C20 109.4(4) . . ?
C21 C22 C23 121.0(5) . . ?
C24 C23 C22 122.5(5) . . ?
C24 C23 C28 118.5(4) . . ?
C22 C23 C28 119.0(4) . . ?
C25 C24 C23 122.2(6) . . ?
C24 C25 C26 121.2(5) . . ?
C25 C26 C27 120.1(5) . . ?
C26 C27 C28 120.0(6) . . ?
C23 C28 C27 117.9(4) . . ?
C23 C28 C19 120.7(4) . . ?
C27 C28 C19 121.4(5) . . ?
C30 C29 C34 117.4(5) . . ?
C30 C29 C19 120.7(4) . . ?
C34 C29 C19 121.9(5) . . ?
C29 C30 C31 120.3(5) . . ?
C30 C31 C32 123.5(5) . . ?
C31 C32 C33 113.7(5) . . ?
C31 C32 C35 122.8(5) . . ?
C33 C32 C35 123.5(4) . . ?
C34 C33 C32 123.2(5) . . ?
C33 C34 C29 121.8(5) . . ?
C36 C35 C40 115.3(5) . . ?
C36 C35 C32 123.1(5) . . ?
C40 C35 C32 121.6(5) . . ?
C35 C36 C37 122.2(5) . . ?
C38 C37 C36 123.1(5) . . ?
C37 C38 C39 113.8(5) . . ?
C37 C38 C41 123.1(4) . . ?
C39 C38 C41 123.1(5) . . ?
C40 C39 C38 123.3(6) . . ?
C39 C40 C35 122.3(6) . . ?
C42 C41 C50 116.4(5) . . ?
C42 C41 C38 120.3(4) . . ?
C50 C41 C38 123.3(4) . . ?
C41 C42 O15 127.5(5) . . ?
C41 C42 C43 123.3(4) . . ?
O15 C42 C43 109.2(4) . . ?
C44 C43 O16 127.4(5) . . ?
C44 C43 C42 121.5(5) . . ?
O16 C43 C42 111.0(4) . . ?
C43 C44 C45 117.3(6) . . ?
C50 C45 C44 121.2(5) . . ?
C50 C45 C46 120.1(6) . . ?
C44 C45 C46 118.6(7) . . ?
C47 C46 C45 119.6(8) . . ?
C46 C47 C48 120.9(7) . . ?
C49 C48 C47 118.6(8) . . ?
C48 C49 C50 123.3(8) . . ?
C45 C50 C49 117.3(5) . . ?
C45 C50 C41 120.3(5) . . ?
C49 C50 C41 122.4(6) . . ?
C68 C51 O13 127.2(5) . . ?
C68 C51 C52 123.0(4) . . ?
O13 C51 C52 109.8(4) . . ?
C53 C52 O14 130.6(5) . . ?
C53 C52 C51 119.1(4) . . ?
O14 C52 C51 110.2(4) . . ?
C52 C53 C54 121.1(4) . . ?
C67 C54 C53 119.3(3) . . ?
C67 C54 C55 119.8(3) . . ?
C53 C54 C55 120.9(4) . . ?
C56 C55 C60 119.9(3) . . ?
C56 C55 C54 121.0(4) . . ?
C60 C55 C54 119.2(3) . . ?
C57 C56 C55 120.3(4) . . ?
O17 C57 C56 129.5(4) . . ?
O17 C57 C58 109.6(3) . . ?
C56 C57 C58 120.9(4) . . ?
O18 C58 C59 128.0(4) . . ?
O18 C58 C57 111.4(4) . . ?
C59 C58 C57 120.6(4) . . ?
C58 C59 C60 119.7(4) . . ?
C59 C60 C55 118.6(3) . . ?
C59 C60 C61 121.2(4) . . ?
C55 C60 C61 120.2(3) . . ?
C66 C61 C62 119.8(4) . . ?
C66 C61 C60 119.9(4) . . ?
C62 C61 C60 120.3(3) . . ?
C63 C62 C61 119.5(4) . . ?
C62 C63 O21 128.4(4) . . ?
C62 C63 C64 120.8(4) . . ?
O21 C63 C64 110.8(4) . . ?
C65 C64 O22 129.5(4) . . ?
C65 C64 C63 121.3(4) . . ?
O22 C64 C63 109.1(4) . . ?
C64 C65 C66 119.5(4) . . ?
C61 C66 C65 118.9(4) . . ?
C61 C66 C67 120.5(4) . . ?
C65 C66 C67 120.6(3) . . ?
C54 C67 C68 118.8(4) . . ?
C54 C67 C66 120.1(3) . . ?
C68 C67 C66 121.0(4) . . ?
C51 C68 C67 118.6(4) . . ?
C70 C69 C78 117.1(4) . . ?
C70 C69 C79 122.0(4) . . ?
C78 C69 C79 120.8(4) . . ?
O23 C70 C69 126.2(4) . . ?
O23 C70 C71 110.4(4) . . ?
C69 C70 C71 123.4(4) . . ?
O24 C71 C72 128.7(4) . . ?
O24 C71 C70 110.6(4) . . ?
C72 C71 C70 120.7(4) . . ?
C71 C72 C73 118.3(4) . . ?
C78 C73 C72 121.1(4) . . ?
C78 C73 C74 118.3(5) . . ?
C72 C73 C74 120.6(5) . . ?
C75 C74 C73 120.1(6) . . ?
C74 C75 C76 122.2(5) . . ?
C77 C76 C75 118.0(6) . . ?
C78 C77 C76 123.0(6) . . ?
C77 C78 C73 118.2(4) . . ?
C77 C78 C69 122.4(4) . . ?
C73 C78 C69 119.4(4) . . ?
C84 C79 C80 116.0(4) . . ?
C84 C79 C69 123.1(4) . . ?
C80 C79 C69 120.8(4) . . ?
C81 C80 C79 120.6(4) . . ?
C82 C81 C80 122.6(4) . . ?
C83 C82 C81 116.7(4) . . ?
C83 C82 C85 121.4(4) . . ?
C81 C82 C85 121.8(4) . . ?
C84 C83 C82 122.2(4) . . ?
C83 C84 C79 121.8(4) . . ?
C90 C85 C86 115.6(4) . . ?
C90 C85 C82 122.8(4) . . ?
C86 C85 C82 121.5(4) . . ?
C85 C86 C87 122.6(4) . . ?
C86 C87 C88 122.4(4) . . ?
C89 C88 C87 114.3(4) . . ?
C89 C88 C91 125.6(4) . . ?
C87 C88 C91 120.1(4) . . ?
C88 C89 C90 122.7(4) . . ?
C85 C90 C89 122.3(4) . . ?
C92 C91 C100 116.6(4) . . ?
C92 C91 C88 120.5(4) . . ?
C100 C91 C88 122.9(4) . . ?
C91 C92 O3 126.5(4) . . ?
C91 C92 C93 123.1(4) . . ?
O3 C92 C93 110.3(4) . . ?
O4 C93 C94 129.9(4) . . ?
O4 C93 C92 109.8(4) . . ?
C94 C93 C92 120.3(4) . . ?
C93 C94 C95 119.5(4) . . ?
C94 C95 C100 120.3(4) . . ?
C94 C95 C96 122.7(5) . . ?
C100 C95 C96 117.1(5) . . ?
C97 C96 C95 122.1(5) . . ?
C96 C97 C98 120.8(5) . . ?
C97 C98 C99 120.6(5) . . ?
C98 C99 C100 120.1(5) . . ?
C95 C100 C99 119.2(4) . . ?
C95 C100 C91 120.1(4) . . ?
C99 C100 C91 120.7(4) . . ?
C102 C101 C110 117.6(4) . . ?
C102 C101 C111 120.8(4) . . ?
C110 C101 C111 121.6(4) . . ?
O11 C102 C101 127.7(4) . . ?
O11 C102 C103 110.5(4) . . ?
C101 C102 C103 121.8(4) . . ?
O12 C103 C104 128.6(5) . . ?
O12 C103 C102 110.3(4) . . ?
C104 C103 C102 121.0(5) . . ?
C103 C104 C105 118.1(5) . . ?
C104 C105 C110 121.0(5) . . ?
C104 C105 C106 121.3(6) . . ?
C110 C105 C106 117.7(6) . . ?
C107 C106 C105 117.8(7) . . ?
C108 C107 C106 122.9(7) . . ?
C109 C108 C107 120.7(8) . . ?
C108 C109 C110 124.0(7) . . ?
C101 C110 C109 122.7(5) . . ?
C101 C110 C105 120.3(5) . . ?
C109 C110 C105 117.0(5) . . ?
C112 C111 C116 114.6(5) . . ?
C112 C111 C101 122.2(5) . . ?
C116 C111 C101 123.0(4) . . ?
C111 C112 C113 120.0(5) . . ?
C114 C113 C112 124.1(5) . . ?
C113 C114 C115 116.3(5) . . ?
C113 C114 C117 123.4(4) . . ?
C115 C114 C117 120.3(5) . . ?
C116 C115 C114 119.3(6) . . ?
C111 C116 C115 125.3(5) . . ?
C118 C117 C122 113.9(5) . . ?
C118 C117 C114 123.2(4) . . ?
C122 C117 C114 122.2(5) . . ?
C117 C118 C119 122.9(5) . . ?
C120 C119 C118 124.2(5) . . ?
C119 C120 C121 113.1(5) . . ?
C119 C120 C123 122.3(4) . . ?
C121 C120 C123 124.3(4) . . ?
C120 C121 C122 124.4(5) . . ?
C121 C122 C117 120.8(6) . . ?
C124 C123 C132 116.0(4) . . ?
C124 C123 C120 121.6(4) . . ?
C132 C123 C120 122.3(4) . . ?
O19 C124 C123 125.8(4) . . ?
O19 C124 C125 111.4(4) . . ?
C123 C124 C125 122.8(4) . . ?
C126 C125 O20 128.4(5) . . ?
C126 C125 C124 122.1(4) . . ?
O20 C125 C124 109.5(4) . . ?
C125 C126 C127 118.3(4) . . ?
C132 C127 C126 120.3(4) . . ?
C132 C127 C128 118.6(4) . . ?
C126 C127 C128 121.1(5) . . ?
C129 C128 C127 121.7(5) . . ?
C130 C129 C128 119.6(5) . . ?
C129 C130 C131 121.4(5) . . ?
C130 C131 C132 120.6(5) . . ?
C127 C132 C131 118.0(4) . . ?
C127 C132 C123 120.4(4) . . ?
C131 C132 C123 121.6(4) . . ?
C1 O1 B1 106.7(3) . . ?
C2 O2 B1 106.6(3) . . ?
C92 O3 B1 106.7(3) . . ?
C93 O4 B1 107.5(3) . . ?
C7 O5 B2 106.7(4) . . ?
C8 O6 B2 106.2(5) . . ?
C20 O7 B2 106.6(4) . . ?
C21 O8 B2 109.9(4) . . ?
C13 O9 B3 108.4(4) . . ?
C14 O10 B3 107.1(4) . . ?
C102 O11 B3 107.3(4) . . ?
C103 O12 B3 107.4(4) . . ?
C51 O13 B4 106.8(4) . . ?
C52 O14 B4 107.7(4) . . ?
C42 O15 B4 107.8(4) . . ?
C43 O16 B4 107.4(4) . . ?
C57 O17 B5 107.3(3) . . ?
C58 O18 B5 105.8(3) . . ?
C124 O19 B5 106.6(4) . . ?
C125 O20 B5 108.4(4) . . ?
C63 O21 B6 105.1(4) . . ?
C64 O22 B6 108.0(3) . . ?
C70 O23 B6 108.3(3) . . ?
C71 O24 B6 107.7(4) . . ?
O3 B1 O1 111.0(4) . . ?
O3 B1 O4 104.3(4) . . ?
O1 B1 O4 113.9(4) . . ?
O3 B1 O2 111.2(4) . . ?
O1 B1 O2 104.9(4) . . ?
O4 B1 O2 111.6(4) . . ?
O6 B2 O5 106.2(4) . . ?
O6 B2 O8 112.7(6) . . ?
O5 B2 O8 112.3(6) . . ?
O6 B2 O7 111.4(5) . . ?
O5 B2 O7 111.4(6) . . ?
O8 B2 O7 103.0(4) . . ?
O12 B3 O9 114.4(5) . . ?
O12 B3 O11 104.4(4) . . ?
O9 B3 O11 111.2(4) . . ?
O12 B3 O10 112.5(4) . . ?
O9 B3 O10 103.9(4) . . ?
O11 B3 O10 110.6(5) . . ?
O16 B4 O14 112.9(5) . . ?
O16 B4 O13 111.4(5) . . ?
O14 B4 O13 105.2(4) . . ?
O16 B4 O15 104.6(4) . . ?
O14 B4 O15 112.5(5) . . ?
O13 B4 O15 110.3(5) . . ?
O17 B5 O20 113.3(4) . . ?
O17 B5 O18 105.7(4) . . ?
O20 B5 O18 113.5(4) . . ?
O17 B5 O19 110.9(4) . . ?
O20 B5 O19 103.7(4) . . ?
O18 B5 O19 110.0(4) . . ?
O22 B6 O21 106.6(4) . . ?
O22 B6 O23 113.1(4) . . ?
O21 B6 O23 109.8(4) . . ?
O22 B6 O24 114.7(5) . . ?
O21 B6 O24 110.2(4) . . ?
O23 B6 O24 102.4(4) . . ?
C150 C133 C134 122.4(5) . . ?
C150 C133 O25 126.1(6) . . ?
C134 C133 O25 111.4(5) . . ?
C135 C134 O26 131.7(5) . . ?
C135 C134 C133 119.4(5) . . ?
O26 C134 C133 108.9(5) . . ?
C134 C135 C136 121.5(5) . . ?
C135 C136 C149 118.8(4) . . ?
C135 C136 C137 122.4(4) . . ?
C149 C136 C137 118.8(4) . . ?
C142 C137 C138 118.3(4) . . ?
C142 C137 C136 121.3(4) . . ?
C138 C137 C136 120.4(5) . . ?
C139 C138 C137 118.6(5) . . ?
O29 C139 C138 125.9(6) . . ?
O29 C139 C140 112.0(5) . . ?
C138 C139 C140 122.2(5) . . ?
C141 C140 O30 129.9(5) . . ?
C141 C140 C139 120.4(5) . . ?
O30 C140 C139 109.8(5) . . ?
C140 C141 C142 121.1(5) . . ?
C137 C142 C141 119.5(4) . . ?
C137 C142 C143 119.7(4) . . ?
C141 C142 C143 120.7(4) . . ?
C144 C143 C148 119.0(4) . . ?
C144 C143 C142 121.0(4) . . ?
C148 C143 C142 120.0(4) . . ?
C145 C144 C143 120.6(4) . . ?
C144 C145 O33 129.5(4) . . ?
C144 C145 C146 120.0(4) . . ?
O33 C145 C146 110.5(4) . . ?
C147 C146 O34 128.2(4) . . ?
C147 C146 C145 122.3(4) . . ?
O34 C146 C145 109.5(4) . . ?
C146 C147 C148 119.0(4) . . ?
C147 C148 C143 119.1(4) . . ?
C147 C148 C149 120.9(4) . . ?
C143 C148 C149 120.0(4) . . ?
C150 C149 C136 119.2(4) . . ?
C150 C149 C148 120.6(4) . . ?
C136 C149 C148 120.1(4) . . ?
C133 C150 C149 118.6(5) . . ?
C152 C151 C161 120.9(4) . . ?
C152 C151 C160 115.5(5) . . ?
C161 C151 C160 123.6(5) . . ?
O27 C152 C151 127.0(5) . . ?
O27 C152 C153 109.6(5) . . ?
C151 C152 C153 123.5(5) . . ?
O28 C153 C154 128.6(6) . . ?
O28 C153 C152 110.0(5) . . ?
C154 C153 C152 121.1(5) . . ?
C153 C154 C155 119.4(5) . . ?
C156 C155 C154 121.9(6) . . ?
C156 C155 C160 118.3(5) . . ?
C154 C155 C160 119.8(4) . . ?
C157 C156 C155 121.8(6) . . ?
C156 C157 C158 121.3(5) . . ?
C157 C158 C159 119.1(5) . . ?
C158 C159 C160 122.3(5) . . ?
C159 C160 C155 117.2(4) . . ?
C159 C160 C151 122.2(5) . . ?
C155 C160 C151 120.6(5) . . ?
C162 C161 C166 115.4(5) . . ?
C162 C161 C151 122.0(5) . . ?
C166 C161 C151 122.5(5) . . ?
C161 C162 C163 120.7(5) . . ?
C164 C163 C162 122.8(5) . . ?
C163 C164 C165 117.2(5) . . ?
C163 C164 C167 121.2(5) . . ?
C165 C164 C167 121.5(5) . . ?
C164 C165 C166 120.9(5) . . ?
C165 C166 C161 122.9(5) . . ?
C172 C167 C168 113.7(6) . . ?
C172 C167 C164 123.6(5) . . ?
C168 C167 C164 122.6(5) . . ?
C167 C168 C169 122.6(5) . . ?
C170 C169 C168 119.8(5) . . ?
C171 C170 C169 118.5(6) . . ?
C171 C170 C173 121.9(6) . . ?
C169 C170 C173 119.4(5) . . ?
C170 C171 C172 121.0(6) . . ?
C167 C172 C171 124.0(6) . . ?
C174 C173 C182 117.2(5) . . ?
C174 C173 C170 120.3(5) . . ?
C182 C173 C170 122.5(4) . . ?
C173 C174 O37 128.3(5) . . ?
C173 C174 C175 122.0(5) . . ?
O37 C174 C175 109.5(3) . . ?
C176 C175 O38 126.3(5) . . ?
C176 C175 C174 123.1(4) . . ?
O38 C175 C174 110.6(4) . . ?
C175 C176 C177 117.7(5) . . ?
C178 C177 C182 119.6(6) . . ?
C178 C177 C176 120.7(7) . . ?
C182 C177 C176 119.7(5) . . ?
C179 C178 C177 121.5(8) . . ?
C178 C179 C180 120.4(7) . . ?
C179 C180 C181 122.3(7) . . ?
C180 C181 C182 118.4(7) . . ?
C181 C182 C177 117.7(6) . . ?
C181 C182 C173 122.1(6) . . ?
C177 C182 C173 120.2(4) . . ?
O39 C183 C200 129.8(5) . . ?
O39 C183 C184 110.9(4) . . ?
C200 C183 C184 119.3(4) . . ?
C185 C184 O40 127.5(5) . . ?
C185 C184 C183 123.1(4) . . ?
O40 C184 C183 109.3(4) . . ?
C184 C185 C186 118.3(4) . . ?
C199 C186 C185 119.2(4) . . ?
C199 C186 C187 120.9(3) . . ?
C185 C186 C187 119.9(4) . . ?
C188 C187 C192 117.8(4) . . ?
C188 C187 C186 121.8(3) . . ?
C192 C187 C186 120.4(4) . . ?
C189 C188 C187 120.3(4) . . ?
C188 C189 O41 128.5(4) . . ?
C188 C189 C190 121.4(4) . . ?
O41 C189 C190 110.0(4) . . ?
C191 C190 O42 129.1(3) . . ?
C191 C190 C189 120.0(4) . . ?
O42 C190 C189 110.9(3) . . ?
C190 C191 C192 120.4(3) . . ?
C191 C192 C187 120.1(3) . . ?
C191 C192 C193 120.9(3) . . ?
C187 C192 C193 119.0(3) . . ?
C198 C193 C194 119.0(3) . . ?
C198 C193 C192 120.3(3) . . ?
C194 C193 C192 120.7(3) . . ?
C195 C194 C193 119.4(4) . . ?
C194 C195 O45 128.3(4) . . ?
C194 C195 C196 121.0(4) . . ?
O45 C195 C196 110.7(4) . . ?
C197 C196 O46 126.4(4) . . ?
C197 C196 C195 122.6(4) . . ?
O46 C196 C195 111.0(4) . . ?
C196 C197 C198 117.9(4) . . ?
C193 C198 C197 119.9(3) . . ?
C193 C198 C199 120.2(4) . . ?
C197 C198 C199 119.9(4) . . ?
C186 C199 C200 120.2(3) . . ?
C186 C199 C198 119.1(4) . . ?
C200 C199 C198 120.6(4) . . ?
C183 C200 C199 120.0(4) . . ?
C202 C201 C210 117.5(4) . . ?
C202 C201 C211 121.1(3) . . ?
C210 C201 C211 121.4(4) . . ?
O43 C202 C201 128.4(4) . . ?
O43 C202 C203 108.9(4) . . ?
C201 C202 C203 122.6(4) . . ?
C204 C203 O44 128.6(4) . . ?
C204 C203 C202 121.2(4) . . ?
O44 C203 C202 110.2(3) . . ?
C203 C204 C205 119.1(4) . . ?
C206 C205 C204 121.2(4) . . ?
C206 C205 C210 118.8(4) . . ?
C204 C205 C210 120.0(3) . . ?
C207 C206 C205 121.0(5) . . ?
C206 C207 C208 121.6(4) . . ?
C207 C208 C209 120.0(5) . . ?
C208 C209 C210 121.0(5) . . ?
C209 C210 C205 117.6(4) . . ?
C209 C210 C201 122.8(4) . . ?
C205 C210 C201 119.6(4) . . ?
C212 C211 C216 116.5(4) . . ?
C212 C211 C201 122.5(3) . . ?
C216 C211 C201 120.9(3) . . ?
C213 C212 C211 122.0(4) . . ?
C212 C213 C214 122.3(4) . . ?
C213 C214 C215 115.0(4) . . ?
C213 C214 C217 123.3(3) . . ?
C215 C214 C217 121.7(3) . . ?
C216 C215 C214 121.8(4) . . ?
C215 C216 C211 122.2(4) . . ?
C222 C217 C218 113.0(4) . . ?
C222 C217 C214 123.7(4) . . ?
C218 C217 C214 123.1(3) . . ?
C219 C218 C217 124.0(4) . . ?
C218 C219 C220 120.5(4) . . ?
C221 C220 C219 116.4(4) . . ?
C221 C220 C223 122.7(4) . . ?
C219 C220 C223 120.8(4) . . ?
C220 C221 C222 122.5(4) . . ?
C217 C222 C221 122.9(4) . . ?
C224 C223 C232 117.8(4) . . ?
C224 C223 C220 119.8(3) . . ?
C232 C223 C220 122.5(3) . . ?
O35 C224 C223 128.5(4) . . ?
O35 C224 C225 108.7(4) . . ?
C223 C224 C225 122.8(4) . . ?
O36 C225 C226 128.9(4) . . ?
O36 C225 C224 111.0(4) . . ?
C226 C225 C224 120.1(4) . . ?
C225 C226 C227 119.8(4) . . ?
C226 C227 C228 121.9(5) . . ?
C226 C227 C232 120.7(4) . . ?
C228 C227 C232 117.4(4) . . ?
C229 C228 C227 122.3(5) . . ?
C228 C229 C230 121.8(5) . . ?
C229 C230 C231 118.8(5) . . ?
C232 C231 C230 121.9(5) . . ?
C231 C232 C223 123.3(4) . . ?
C231 C232 C227 117.9(4) . . ?
C223 C232 C227 118.8(4) . . ?
C234 C233 C242 115.2(7) . . ?
C234 C233 C243 123.2(5) . . ?
C242 C233 C243 121.6(6) . . ?
C235 C234 O47 108.9(5) . . ?
C235 C234 C233 125.0(5) . . ?
O47 C234 C233 126.1(6) . . ?
C234 C235 O48 114.1(5) . . ?
C234 C235 C236 122.5(6) . . ?
O48 C235 C236 123.4(7) . . ?
C235 C236 C237 113.4(7) . . ?
C242 C237 C236 123.5(6) . . ?
C242 C237 C238 123.9(7) . . ?
C236 C237 C238 112.6(8) . . ?
C239 C238 C237 113.3(9) . . ?
C238 C239 C240 123.8(8) . . ?
C241 C240 C239 119.4(10) . . ?
C240 C241 C242 121.0(10) . . ?
C237 C242 C233 120.3(6) . . ?
C237 C242 C241 118.5(6) . . ?
C233 C242 C241 121.2(7) . . ?
C248 C243 C244 114.3(8) . . ?
C248 C243 C233 122.9(6) . . ?
C244 C243 C233 122.5(6) . . ?
C245 C244 C243 124.2(8) . . ?
C244 C245 C246 121.3(8) . . ?
C245 C246 C247 114.2(8) . . ?
C245 C246 C249 121.6(7) . . ?
C247 C246 C249 123.6(7) . . ?
C248 C247 C246 123.6(7) . . ?
C247 C248 C243 121.8(7) . . ?
C254 C249 C246 122.9(8) . . ?
C254 C249 C250 116.6(8) . . ?
C246 C249 C250 119.9(7) . . ?
C249 C250 C251 120.1(8) . . ?
C252 C251 C250 120.0(8) . . ?
C253 C252 C251 114.4(9) . . ?
C253 C252 C255 125.4(7) . . ?
C251 C252 C255 119.4(7) . . ?
C252 C253 C254 125.5(8) . . ?
C249 C254 C253 121.5(8) . . ?
C256 C255 C264 119.0(7) . . ?
C256 C255 C252 120.2(5) . . ?
C264 C255 C252 120.1(7) . . ?
C255 C256 O31 127.8(7) . . ?
C255 C256 C257 121.6(6) . . ?
O31 C256 C257 110.5(6) . . ?
O32 C257 C258 132.8(8) . . ?
O32 C257 C256 108.3(5) . . ?
C258 C257 C256 118.8(8) . . ?
C257 C258 C259 123.1(9) . . ?
C258 C259 C260 128.0(11) . . ?
C258 C259 C264 118.4(6) . . ?
C260 C259 C264 113.5(10) . . ?
C261 C260 C259 124.0(12) . . ?
C262 C261 C260 123.3(12) . . ?
C261 C262 C263 116.3(12) . . ?
C262 C263 C264 123.2(10) . . ?
C263 C264 C255 121.5(8) . . ?
C263 C264 C259 119.6(7) . . ?
C255 C264 C259 118.8(7) . . ?
C133 O25 B7 104.8(5) . . ?
C134 O26 B7 109.0(5) . . ?
C152 O27 B7 107.9(5) . . ?
C153 O28 B7 108.9(5) . . ?
C139 O29 B8 104.9(5) . . ?
C140 O30 B8 108.0(5) . . ?
C256 O31 B8 106.3(5) . . ?
C257 O32 B8 110.2(6) . . ?
C145 O33 B9 106.7(4) . . ?
C146 O34 B9 106.7(4) . . ?
C224 O35 B9 109.5(3) . . ?
C225 O36 B9 107.5(3) . . ?
C174 O37 B10 107.7(4) . . ?
C175 O38 B10 107.2(4) . . ?
C183 O39 B10 107.7(4) . . ?
C184 O40 B10 107.5(4) . . ?
C189 O41 B11 107.6(3) . . ?
C190 O42 B11 106.2(3) . . ?
C202 O43 B11 108.1(3) . . ?
C203 O44 B11 107.4(3) . . ?
C195 O45 B12 107.1(3) . . ?
C196 O46 B12 106.7(4) . . ?
C234 O47 B12 107.7(5) . . ?
C235 O48 B12 104.0(5) . . ?
O26 B7 O25 105.8(5) . . ?
O26 B7 O28 114.4(6) . . ?
O25 B7 O28 110.1(6) . . ?
O26 B7 O27 113.2(6) . . ?
O25 B7 O27 110.2(6) . . ?
O28 B7 O27 103.2(5) . . ?
O32 B8 O30 115.0(7) . . ?
O32 B8 O31 104.2(5) . . ?
O30 B8 O31 111.8(6) . . ?
O32 B8 O29 112.9(6) . . ?
O30 B8 O29 105.2(5) . . ?
O31 B8 O29 107.7(6) . . ?
O34 B9 O33 106.3(4) . . ?
O34 B9 O35 114.7(4) . . ?
O33 B9 O35 112.3(4) . . ?
O34 B9 O36 111.5(4) . . ?
O33 B9 O36 109.2(4) . . ?
O35 B9 O36 102.8(4) . . ?
O38 B10 O40 112.9(5) . . ?
O38 B10 O37 104.9(4) . . ?
O40 B10 O37 112.0(5) . . ?
O38 B10 O39 110.6(5) . . ?
O40 B10 O39 104.3(4) . . ?
O37 B10 O39 112.3(5) . . ?
O41 B11 O44 112.8(4) . . ?
O41 B11 O43 112.0(4) . . ?
O44 B11 O43 103.3(4) . . ?
O41 B11 O42 105.0(3) . . ?
O44 B11 O42 112.1(4) . . ?
O43 B11 O42 111.8(4) . . ?
O47 B12 O48 105.2(4) . . ?
O47 B12 O46 111.9(5) . . ?
O48 B12 O46 111.5(5) . . ?
O47 B12 O45 112.5(5) . . ?
O48 B12 O45 111.4(5) . . ?
O46 B12 O45 104.5(4) . . ?
N1 C265 C266 114.2(7) . . ?
C267 C266 C265 106.0(6) . . ?
C266 C267 C268 109.7(6) . . ?
C270 C269 N1 118.3(6) . . ?
C271 C270 C269 110.6(7) . . ?
C272 C271 C270 113.2(10) . . ?
C274 C273 N1 118.4(7) . . ?
C273 C274 C275 111.2(8) . . ?
C276 C275 C274 110.4(10) . . ?
C278 C277 N1 116.8(7) . . ?
C277 C278 C279 110.1(9) . . ?
C280 C279 C278 114.3(14) . . ?
C265 N1 C269 116.1(6) . . ?
C265 N1 C273 104.8(6) . . ?
C269 N1 C273 110.6(7) . . ?
C265 N1 C277 108.1(7) . . ?
C269 N1 C277 104.0(6) . . ?
C273 N1 C277 113.6(6) . . ?
N2 C281 C282 113.5(4) . . ?
C283 C282 C281 109.3(6) . . ?
C282 C283 C284 107.5(7) . . ?
C286 C285 N2 114.9(4) . . ?
C285 C286 C287 111.8(5) . . ?
C288 C287 C286 117.8(8) . . ?
C290 C289 N2 116.7(4) . . ?
C289 C290 C291 112.2(4) . . ?
C290 C291 C292 113.9(5) . . ?
C294 C293 N2 115.7(5) . . ?
C295 C294 C293 112.2(6) . . ?
C294 C295 C296 114.6(7) . . ?
C285 N2 C289 111.5(4) . . ?
C285 N2 C281 111.9(4) . . ?
C289 N2 C281 106.1(4) . . ?
C285 N2 C293 105.6(4) . . ?
C289 N2 C293 110.9(4) . . ?
C281 N2 C293 110.9(4) . . ?
C298 C297 N3 114.9(5) . . ?
C299 C298 C297 112.0(5) . . ?
C298 C299 C300 113.2(7) . . ?
N3 C301 C302 112.7(6) . . ?
C303 C302 C301 109.6(7) . . ?
C302 C303 C304 111.7(11) . . ?
C306 C305 N3 123.4(6) . . ?
C305 C306 C307 113.6(7) . . ?
C308 C307 C306 122.3(8) . . ?
C310 C309 N3 117.2(4) . . ?
C309 C310 C311 113.8(5) . . ?
C312 C311 C310 113.7(6) . . ?
C301 N3 C309 111.4(4) . . ?
C301 N3 C297 123.2(5) . . ?
C309 N3 C297 104.5(5) . . ?
C301 N3 C305 104.4(6) . . ?
C309 N3 C305 107.3(5) . . ?
C297 N3 C305 105.1(4) . . ?
C314 C313 N4 117.3(5) . . ?
C315 C314 C313 112.7(6) . . ?
C314 C315 C316 113.1(7) . . ?
N4 C317 C318 116.6(8) . . ?
C319 C318 C317 113.2(12) . . ?
C318 C319 C320 102.5(15) . . ?
C322 C321 N4 117.0(7) . . ?
C321 C322 C323 116.1(8) . . ?
C322 C323 C324 119.6(9) . . ?
C326 C325 N4 116.1(5) . . ?
C327 C326 C325 114.1(6) . . ?
C326 C327 C328 112.5(7) . . ?
C317 N4 C313 107.9(6) . . ?
C317 N4 C321 113.9(5) . . ?
C313 N4 C321 106.8(5) . . ?
C317 N4 C325 108.1(6) . . ?
C313 N4 C325 109.3(5) . . ?
C321 N4 C325 110.7(5) . . ?
C330 C329 N5 117.8(7) . . ?
C329 C330 C331 109.7(8) . . ?
C332 C331 C330 114.9(11) . . ?
N5 C333 C334 116.6(7) . . ?
C335 C334 C333 115.3(8) . . ?
C334 C335 C336 116.5(9) . . ?
N5 C337 C338 117.3(5) . . ?
C339 C338 C337 113.5(6) . . ?
C338 C339 C340 117.3(9) . . ?
C342 C341 N5 116.8(6) . . ?
C343 C342 C341 112.5(8) . . ?
C344 C343 C342 115.0(9) . . ?
C333 N5 C337 111.6(6) . . ?
C333 N5 C341 106.5(6) . . ?
C337 N5 C341 111.4(5) . . ?
C333 N5 C329 110.2(6) . . ?
C337 N5 C329 107.9(5) . . ?
C341 N5 C329 109.3(6) . . ?
N6 C345 C346 115.8(8) . . ?
C347 C346 C345 110.9(10) . . ?
C348 C347 C346 113.4(15) . . ?
C350 C349 N6 112.2(8) . . ?
C349 C350 C351 104.3(8) . . ?
C350 C351 C352 109.5(11) . . ?
N6 C353 C354 114.8(7) . . ?
C353 C354 C355 106.2(8) . . ?
C356 C355 C354 106.8(9) . . ?
N6 C357 C358 113.6(8) . . ?
C359 C358 C357 113.0(10) . . ?
C360 C359 C358 125.1(15) . . ?
C345 N6 C353 110.0(7) . . ?
C345 N6 C357 110.0(7) . . ?
C353 N6 C357 112.9(7) . . ?
C345 N6 C349 110.6(7) . . ?
C353 N6 C349 107.1(6) . . ?
C357 N6 C349 106.2(7) . . ?
C362 C361 N7 121.3(14) . . ?
C361 C362 C363 120.9(17) . . ?
C362 C363 C364 104.7(19) . . ?
C366 C365 N7 111.8(12) . . ?
C365 C366 C367 106.6(14) . . ?
C368 C367 C366 111.5(19) . . ?
N7 C369 C370 104.6(11) . . ?
C371 C370 C369 103.5(12) . . ?
C372 C371 C370 119.9(17) . . ?
N7 C373 C374 111.1(13) . . ?
C375 C374 C373 111.2(15) . . ?
C374 C375 C376 109.5(16) . . ?
C361 N7 C373 115.4(13) . . ?
C361 N7 C369 100.3(10) . . ?
C373 N7 C369 111.7(11) . . ?
C361 N7 C365 110.3(12) . . ?
C373 N7 C365 108.3(10) . . ?
C369 N7 C365 110.7(11) . . ?
C378 C377 N8 122(2) . . ?
C377 C378 C379 130.9(18) . . ?
C380 C379 C378 138(2) . . ?
C382 C381 N8 122.1(15) . . ?
C383 C382 C381 118.7(15) . . ?
C382 C383 C384 119.7(18) . . ?
C386 C385 N8 115.0(15) . . ?
C387 C386 C385 121.4(16) . . ?
C388 C387 C386 121.6(15) . . ?
N8 C389 C390 111.6(13) . . ?
C389 C390 C391 110.2(16) . . ?
C392 C391 C390 120.2(17) . . ?
C389 N8 C381 113.0(13) . . ?
C389 N8 C377 115.0(14) . . ?
C381 N8 C377 109.5(16) . . ?
C389 N8 C385 103.7(13) . . ?
C381 N8 C385 111.2(13) . . ?
C377 N8 C385 103.9(14) . . ?
N9 C393 C394 115.4(4) . . ?
C395 C394 C393 110.2(5) . . ?
C394 C395 C396 115.2(7) . . ?
C398 C397 N9 116.9(4) . . ?
C397 C398 C399 113.8(5) . . ?
C400 C399 C398 113.8(6) . . ?
C402 C401 N9 115.6(4) . . ?
C403 C402 C401 114.8(5) . . ?
C402 C403 C404 111.0(6) . . ?
C406 C405 N9 116.3(5) . . ?
C405 C406 C407 111.6(7) . . ?
C406 C407 C408 108.5(10) . . ?
C397 N9 C393 110.2(4) . . ?
C397 N9 C401 111.6(4) . . ?
C393 N9 C401 108.0(4) . . ?
C397 N9 C405 108.8(4) . . ?
C393 N9 C405 109.6(4) . . ?
C401 N9 C405 108.7(4) . . ?
C410 C409 N10 121(2) . . ?
C409 C410 C411 117(2) . . ?
C412 C411 C410 118(2) . . ?
N10 C413 C414 120(2) . . ?
C413 C414 C415 108(2) . . ?
C416 C415 C414 120(2) . . ?
C418 C417 N10 113.8(19) . . ?
C419 C418 C417 110(2) . . ?
C418 C419 C420 122(2) . . ?
N10 C421 C422 118(2) . . ?
C423 C422 C421 118(2) . . ?
C422 C423 C424 120(2) . . ?
C413 N10 C421 109(2) . . ?
C413 N10 C409 106.4(16) . . ?
C421 N10 C409 118(2) . . ?
C413 N10 C417 108.4(19) . . ?
C421 N10 C417 106.5(17) . . ?
C409 N10 C417 109(2) . . ?
N11 C425 C426 117.7(18) . . ?
C425 C426 C427 105.9(18) . . ?
C428 C427 C426 115(2) . . ?
C430 C429 N11 109.3(16) . . ?
C429 C430 C431 124(2) . . ?
C432 C431 C430 117(2) . . ?
N11 C433 C434 112.2(17) . . ?
C435 C434 C433 112.0(18) . . ?
C436 C435 C434 114.9(19) . . ?
C438 C437 N11 118.6(19) . . ?
C437 C438 C439 109.3(19) . . ?
C440 C439 C438 113(2) . . ?
C425 N11 C437 115.3(16) . . ?
C425 N11 C433 115(2) . . ?
C437 N11 C433 105.5(15) . . ?
C425 N11 C429 105.9(16) . . ?
C437 N11 C429 116(2) . . ?
C433 N11 C429 98.6(14) . . ?
C442 C441 N12 117.5(14) . . ?
C441 C442 C443 109.2(14) . . ?
C444 C443 C442 111.7(18) . . ?
C446 C445 N12 124.5(18) . . ?
C445 C446 C447 117.3(17) . . ?
C448 C447 C446 123(3) . . ?
C450 C449 N12 120.9(17) . . ?
C449 C450 C451 118.5(17) . . ?
C452 C451 C450 121(2) . . ?
C454 C453 N12 114.3(17) . . ?
C455 C454 C453 114(2) . . ?
C454 C455 C456 115.5(19) . . ?
C441 N12 C449 114.9(16) . . ?
C441 N12 C453 110.4(17) . . ?
C449 N12 C453 107.5(16) . . ?
C441 N12 C445 106.6(15) . . ?
C449 N12 C445 104.9(13) . . ?
C453 N12 C445 112.5(14) . . ?
O49 C457 N13 124(2) . . ?
C457 N13 C459 118(2) . . ?
C457 N13 C458 123.6(18) . . ?
C459 N13 C458 117.9(19) . . ?
O50 C460 N14 116.3(16) . . ?
C460 N14 C462 113.4(12) . . ?
C460 N14 C461 123.2(11) . . ?
C462 N14 C461 123.3(13) . . ?
O51 C463 N15 126.9(17) . . ?
C463 N15 C465 116.9(14) . . ?
C463 N15 C464 120.7(14) . . ?
C465 N15 C464 121.9(14) . . ?
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 C18 1.350(6) . ?
C1 O1 1.360(5) . ?
C1 C2 1.391(6) . ?
C2 O2 1.345(5) . ?
C2 C3 1.376(6) . ?
C3 C4 1.408(6) . ?
C4 C17 1.405(5) . ?
C4 C5 1.447(6) . ?
C5 C6 1.415(6) . ?
C5 C10 1.423(6) . ?
C6 C7 1.353(7) . ?
C7 O5 1.353(5) . ?
C7 C8 1.391(7) . ?
C8 O6 1.345(5) . ?
C8 C9 1.369(7) . ?
C9 C10 1.418(6) . ?
C10 C11 1.459(6) . ?
C11 C12 1.398(6) . ?
C11 C16 1.408(6) . ?
C12 C13 1.355(6) . ?
C13 O9 1.357(6) . ?
C13 C14 1.396(6) . ?
C14 O10 1.355(5) . ?
C14 C15 1.366(6) . ?
C15 C16 1.418(6) . ?
C16 C17 1.473(6) . ?
C17 C18 1.416(6) . ?
C19 C20 1.361(6) . ?
C19 C28 1.456(6) . ?
C19 C29 1.483(7) . ?
C20 O7 1.366(5) . ?
C20 C21 1.424(7) . ?
C21 C22 1.329(7) . ?
C21 O8 1.337(6) . ?
C22 C23 1.409(7) . ?
C23 C24 1.395(7) . ?
C23 C28 1.415(7) . ?
C24 C25 1.333(8) . ?
C25 C26 1.355(8) . ?
C26 C27 1.392(7) . ?
C27 C28 1.420(6) . ?
C29 C30 1.357(7) . ?
C29 C34 1.379(7) . ?
C30 C31 1.389(7) . ?
C31 C32 1.390(7) . ?
C32 C33 1.391(7) . ?
C32 C35 1.467(7) . ?
C33 C34 1.354(7) . ?
C35 C36 1.368(6) . ?
C35 C40 1.395(8) . ?
C36 C37 1.383(7) . ?
C37 C38 1.378(7) . ?
C38 C39 1.403(8) . ?
C38 C41 1.474(7) . ?
C39 C40 1.349(9) . ?
C41 C42 1.346(6) . ?
C41 C50 1.447(7) . ?
C42 O15 1.354(5) . ?
C42 C43 1.411(7) . ?
C43 C44 1.343(7) . ?
C43 O16 1.356(6) . ?
C44 C45 1.437(8) . ?
C45 C50 1.378(8) . ?
C45 C46 1.442(9) . ?
C46 C47 1.348(12) . ?
C47 C48 1.427(13) . ?
C48 C49 1.330(10) . ?
C49 C50 1.428(8) . ?
C51 C68 1.348(6) . ?
C51 O13 1.372(5) . ?
C51 C52 1.408(7) . ?
C52 C53 1.347(6) . ?
C52 O14 1.357(5) . ?
C53 C54 1.414(6) . ?
C54 C67 1.413(6) . ?
C54 C55 1.469(5) . ?
C55 C56 1.393(6) . ?
C55 C60 1.427(5) . ?
C56 C57 1.362(6) . ?
C57 O17 1.356(5) . ?
C57 C58 1.397(6) . ?
C58 O18 1.343(5) . ?
C58 C59 1.377(6) . ?
C59 C60 1.415(5) . ?
C60 C61 1.455(5) . ?
C61 C66 1.403(5) . ?
C61 C62 1.410(5) . ?
C62 C63 1.356(5) . ?
C63 O21 1.364(5) . ?
C63 C64 1.404(6) . ?
C64 C65 1.342(6) . ?
C64 O22 1.362(5) . ?
C65 C66 1.426(6) . ?
C66 C67 1.451(6) . ?
C67 C68 1.436(5) . ?
C69 C70 1.379(6) . ?
C69 C78 1.430(6) . ?
C69 C79 1.461(6) . ?
C70 O23 1.343(5) . ?
C70 C71 1.408(6) . ?
C71 O24 1.348(5) . ?
C71 C72 1.364(6) . ?
C72 C73 1.426(7) . ?
C73 C78 1.425(6) . ?
C73 C74 1.432(7) . ?
C74 C75 1.333(8) . ?
C75 C76 1.393(9) . ?
C76 C77 1.379(7) . ?
C77 C78 1.367(7) . ?
C79 C84 1.394(6) . ?
C79 C80 1.395(6) . ?
C80 C81 1.373(6) . ?
C81 C82 1.372(6) . ?
C82 C83 1.365(6) . ?
C82 C85 1.478(6) . ?
C83 C84 1.364(6) . ?
C85 C90 1.350(6) . ?
C85 C86 1.353(6) . ?
C86 C87 1.371(7) . ?
C87 C88 1.374(6) . ?
C88 C89 1.364(6) . ?
C88 C91 1.461(6) . ?
C89 C90 1.377(7) . ?
C91 C92 1.355(6) . ?
C91 C100 1.453(6) . ?
C92 O3 1.361(5) . ?
C92 C93 1.406(6) . ?
C93 O4 1.349(5) . ?
C93 C94 1.366(6) . ?
C94 C95 1.398(6) . ?
C95 C100 1.403(6) . ?
C95 C96 1.442(7) . ?
C96 C97 1.326(8) . ?
C97 C98 1.376(8) . ?
C98 C99 1.376(7) . ?
C99 C100 1.422(6) . ?
C101 C102 1.378(6) . ?
C101 C110 1.411(6) . ?
C101 C111 1.481(6) . ?
C102 O11 1.334(5) . ?
C102 C103 1.407(7) . ?
C103 O12 1.348(6) . ?
C103 C104 1.379(7) . ?
C104 C105 1.394(8) . ?
C105 C110 1.413(8) . ?
C105 C106 1.459(9) . ?
C106 C107 1.391(11) . ?
C107 C108 1.310(11) . ?
C108 C109 1.305(9) . ?
C109 C110 1.413(8) . ?
C111 C112 1.340(7) . ?
C111 C116 1.364(8) . ?
C112 C113 1.433(8) . ?
C113 C114 1.301(7) . ?
C114 C115 1.374(7) . ?
C114 C117 1.482(6) . ?
C115 C116 1.368(9) . ?
C117 C118 1.328(8) . ?
C117 C122 1.380(7) . ?
C118 C119 1.357(8) . ?
C119 C120 1.329(7) . ?
C120 C121 1.336(7) . ?
C120 C123 1.468(6) . ?
C121 C122 1.361(8) . ?
C123 C124 1.374(6) . ?
C123 C132 1.443(6) . ?
C124 O19 1.349(5) . ?
C124 C125 1.396(6) . ?
C125 C126 1.344(6) . ?
C125 O20 1.364(5) . ?
C126 C127 1.418(6) . ?
C127 C132 1.409(6) . ?
C127 C128 1.419(6) . ?
C128 C129 1.374(7) . ?
C129 C130 1.360(7) . ?
C130 C131 1.384(6) . ?
C131 C132 1.428(6) . ?
O1 B1 1.477(6) . ?
O2 B1 1.482(6) . ?
O3 B1 1.476(6) . ?
O4 B1 1.481(6) . ?
O5 B2 1.463(9) . ?
O6 B2 1.455(8) . ?
O7 B2 1.523(7) . ?
O8 B2 1.489(8) . ?
O9 B3 1.474(7) . ?
O10 B3 1.495(7) . ?
O11 B3 1.494(6) . ?
O12 B3 1.471(8) . ?
O13 B4 1.482(8) . ?
O14 B4 1.466(7) . ?
O15 B4 1.493(7) . ?
O16 B4 1.466(7) . ?
O17 B5 1.452(6) . ?
O18 B5 1.487(6) . ?
O19 B5 1.513(6) . ?
O20 B5 1.469(7) . ?
O21 B6 1.488(6) . ?
O22 B6 1.426(7) . ?
O23 B6 1.505(7) . ?
O24 B6 1.511(6) . ?
C133 C150 1.365(7) . ?
C133 C134 1.386(7) . ?
C133 O25 1.388(6) . ?
C134 C135 1.349(7) . ?
C134 O26 1.350(6) . ?
C135 C136 1.381(6) . ?
C136 C149 1.432(6) . ?
C136 C137 1.455(6) . ?
C137 C142 1.408(6) . ?
C137 C138 1.434(7) . ?
C138 C139 1.372(7) . ?
C139 O29 1.364(6) . ?
C139 C140 1.383(7) . ?
C140 C141 1.328(7) . ?
C140 O30 1.344(6) . ?
C141 C142 1.416(6) . ?
C142 C143 1.454(6) . ?
C143 C144 1.402(6) . ?
C143 C148 1.422(6) . ?
C144 C145 1.351(6) . ?
C145 O33 1.351(5) . ?
C145 C146 1.394(6) . ?
C146 C147 1.350(6) . ?
C146 O34 1.380(5) . ?
C147 C148 1.413(6) . ?
C148 C149 1.455(6) . ?
C149 C150 1.398(6) . ?
C151 C152 1.381(7) . ?
C151 C161 1.435(7) . ?
C151 C160 1.465(6) . ?
C152 O27 1.350(6) . ?
C152 C153 1.428(7) . ?
C153 O28 1.342(6) . ?
C153 C154 1.363(8) . ?
C154 C155 1.413(8) . ?
C155 C156 1.397(7) . ?
C155 C160 1.445(7) . ?
C156 C157 1.348(8) . ?
C157 C158 1.374(8) . ?
C158 C159 1.377(7) . ?
C159 C160 1.399(7) . ?
C161 C162 1.396(7) . ?
C161 C166 1.411(8) . ?
C162 C163 1.418(7) . ?
C163 C164 1.363(7) . ?
C164 C165 1.389(7) . ?
C164 C167 1.499(8) . ?
C165 C166 1.389(8) . ?
C167 C172 1.362(8) . ?
C167 C168 1.391(7) . ?
C168 C169 1.397(8) . ?
C169 C170 1.386(7) . ?
C170 C171 1.313(8) . ?
C170 C173 1.485(7) . ?
C171 C172 1.398(9) . ?
C173 C174 1.349(6) . ?
C173 C182 1.458(7) . ?
C174 O37 1.356(5) . ?
C174 C175 1.408(7) . ?
C175 C176 1.357(7) . ?
C175 O38 1.359(5) . ?
C176 C177 1.427(8) . ?
C177 C178 1.393(8) . ?
C177 C182 1.424(8) . ?
C178 C179 1.333(11) . ?
C179 C180 1.346(11) . ?
C180 C181 1.401(11) . ?
C181 C182 1.414(7) . ?
C183 O39 1.343(5) . ?
C183 C200 1.367(6) . ?
C183 C184 1.399(7) . ?
C184 C185 1.353(6) . ?
C184 O40 1.374(5) . ?
C185 C186 1.434(5) . ?
C186 C199 1.399(6) . ?
C186 C187 1.449(5) . ?
C187 C188 1.416(6) . ?
C187 C192 1.423(5) . ?
C188 C189 1.354(6) . ?
C189 O41 1.354(5) . ?
C189 C190 1.408(5) . ?
C190 C191 1.350(5) . ?
C190 O42 1.354(5) . ?
C191 C192 1.404(5) . ?
C192 C193 1.459(5) . ?
C193 C198 1.411(5) . ?
C193 C194 1.420(5) . ?
C194 C195 1.354(6) . ?
C195 O45 1.367(5) . ?
C195 C196 1.384(6) . ?
C196 C197 1.355(6) . ?
C196 O46 1.383(5) . ?
C197 C198 1.427(6) . ?
C198 C199 1.474(5) . ?
C199 C200 1.410(6) . ?
C201 C202 1.355(6) . ?
C201 C210 1.439(5) . ?
C201 C211 1.498(5) . ?
C202 O43 1.353(5) . ?
C202 C203 1.427(6) . ?
C203 C204 1.343(6) . ?
C203 O44 1.352(5) . ?
C204 C205 1.419(6) . ?
C205 C206 1.418(6) . ?
C205 C210 1.435(6) . ?
C206 C207 1.340(7) . ?
C207 C208 1.375(7) . ?
C208 C209 1.386(6) . ?
C209 C210 1.410(6) . ?
C211 C212 1.372(5) . ?
C211 C216 1.383(6) . ?
C212 C213 1.365(6) . ?
C213 C214 1.401(6) . ?
C214 C215 1.404(6) . ?
C214 C217 1.469(5) . ?
C215 C216 1.362(6) . ?
C217 C222 1.376(6) . ?
C217 C218 1.386(6) . ?
C218 C219 1.362(6) . ?
C219 C220 1.388(6) . ?
C220 C221 1.324(6) . ?
C220 C223 1.486(5) . ?
C221 C222 1.381(7) . ?
C223 C224 1.357(6) . ?
C223 C232 1.435(6) . ?
C224 O35 1.329(5) . ?
C224 C225 1.452(6) . ?
C225 O36 1.315(5) . ?
C225 C226 1.338(6) . ?
C226 C227 1.406(6) . ?
C227 C228 1.422(6) . ?
C227 C232 1.448(6) . ?
C228 C229 1.319(7) . ?
C229 C230 1.380(8) . ?
C230 C231 1.399(7) . ?
C231 C232 1.388(6) . ?
C233 C234 1.391(8) . ?
C233 C242 1.424(8) . ?
C233 C243 1.456(8) . ?
C234 C235 1.344(8) . ?
C234 O47 1.355(5) . ?
C235 O48 1.370(6) . ?
C235 C236 1.413(8) . ?
C236 C237 1.445(10) . ?
C237 C242 1.384(9) . ?
C237 C238 1.458(9) . ?
C238 C239 1.412(15) . ?
C239 C240 1.432(15) . ?
C240 C241 1.347(12) . ?
C241 C242 1.435(9) . ?
C243 C248 1.383(8) . ?
C243 C244 1.391(9) . ?
C244 C245 1.366(10) . ?
C245 C246 1.392(9) . ?
C246 C247 1.395(9) . ?
C246 C249 1.417(9) . ?
C247 C248 1.371(9) . ?
C249 C254 1.324(9) . ?
C249 C250 1.427(10) . ?
C250 C251 1.432(10) . ?
C251 C252 1.414(10) . ?
C252 C253 1.332(10) . ?
C252 C255 1.436(9) . ?
C253 C254 1.391(11) . ?
C255 C256 1.361(8) . ?
C255 C264 1.424(8) . ?
C256 O31 1.362(6) . ?
C256 C257 1.415(9) . ?
C257 O32 1.341(8) . ?
C257 C258 1.341(8) . ?
C258 C259 1.374(11) . ?
C259 C260 1.391(9) . ?
C259 C264 1.434(11) . ?
C260 C261 1.357(13) . ?
C261 C262 1.323(13) . ?
C262 C263 1.380(10) . ?
C263 C264 1.396(9) . ?
O25 B7 1.477(8) . ?
O26 B7 1.445(9) . ?
O27 B7 1.507(8) . ?
O28 B7 1.479(8) . ?
O29 B8 1.493(9) . ?
O30 B8 1.461(8) . ?
O31 B8 1.492(9) . ?
O32 B8 1.440(9) . ?
O33 B9 1.468(6) . ?
O34 B9 1.441(6) . ?
O35 B9 1.484(6) . ?
O36 B9 1.524(6) . ?
O37 B10 1.480(6) . ?
O38 B10 1.471(7) . ?
O39 B10 1.481(7) . ?
O40 B10 1.473(8) . ?
O41 B11 1.469(6) . ?
O42 B11 1.498(6) . ?
O43 B11 1.487(6) . ?
O44 B11 1.486(6) . ?
O45 B12 1.502(7) . ?
O46 B12 1.486(7) . ?
O47 B12 1.472(8) . ?
O48 B12 1.476(7) . ?
C265 N1 1.461(9) . ?
C265 C266 1.540(9) . ?
C266 C267 1.509(9) . ?
C267 C268 1.550(10) . ?
C269 C270 1.483(9) . ?
C269 N1 1.489(8) . ?
C270 C271 1.482(10) . ?
C271 C272 1.462(11) . ?
C273 C274 1.459(10) . ?
C273 N1 1.553(8) . ?
C274 C275 1.528(10) . ?
C275 C276 1.462(13) . ?
C277 C278 1.477(11) . ?
C277 N1 1.555(8) . ?
C278 C279 1.555(12) . ?
C279 C280 1.470(13) . ?
C281 N2 1.522(6) . ?
C281 C282 1.542(7) . ?
C282 C283 1.512(8) . ?
C283 C284 1.541(10) . ?
C285 C286 1.488(7) . ?
C285 N2 1.503(6) . ?
C286 C287 1.512(8) . ?
C287 C288 1.407(10) . ?
C289 C290 1.500(6) . ?
C289 N2 1.522(6) . ?
C290 C291 1.510(7) . ?
C291 C292 1.528(7) . ?
C293 C294 1.513(8) . ?
C293 N2 1.526(6) . ?
C294 C295 1.463(8) . ?
C295 C296 1.517(10) . ?
C297 C298 1.517(7) . ?
C297 N3 1.550(7) . ?
C298 C299 1.504(8) . ?
C299 C300 1.527(9) . ?
C301 N3 1.433(8) . ?
C301 C302 1.599(10) . ?
C302 C303 1.450(10) . ?
C303 C304 1.527(12) . ?
C305 C306 1.440(8) . ?
C305 N3 1.656(8) . ?
C306 C307 1.463(10) . ?
C307 C308 1.362(10) . ?
C309 C310 1.494(8) . ?
C309 N3 1.537(6) . ?
C310 C311 1.499(8) . ?
C311 C312 1.492(9) . ?
C313 C314 1.503(8) . ?
C313 N4 1.508(8) . ?
C314 C315 1.502(9) . ?
C315 C316 1.523(11) . ?
C317 N4 1.492(8) . ?
C317 C318 1.515(12) . ?
C318 C319 1.461(13) . ?
C319 C320 1.611(18) . ?
C321 C322 1.436(10) . ?
C321 N4 1.519(8) . ?
C322 C323 1.474(10) . ?
C323 C324 1.506(10) . ?
C325 C326 1.516(8) . ?
C325 N4 1.531(7) . ?
C326 C327 1.505(8) . ?
C327 C328 1.544(10) . ?
C329 C330 1.471(9) . ?
C329 N5 1.531(8) . ?
C330 C331 1.510(11) . ?
C331 C332 1.468(11) . ?
C333 N5 1.476(9) . ?
C333 C334 1.534(10) . ?
C334 C335 1.442(10) . ?
C335 C336 1.518(12) . ?
C337 N5 1.488(7) . ?
C337 C338 1.508(8) . ?
C338 C339 1.471(9) . ?
C339 C340 1.532(10) . ?
C341 C342 1.505(10) . ?
C341 N5 1.513(8) . ?
C342 C343 1.497(10) . ?
C343 C344 1.443(11) . ?
C345 N6 1.486(9) . ?
C345 C346 1.509(11) . ?
C346 C347 1.495(14) . ?
C347 C348 1.472(15) . ?
C349 C350 1.542(10) . ?
C349 N6 1.563(9) . ?
C350 C351 1.554(12) . ?
C351 C352 1.562(12) . ?
C353 N6 1.489(9) . ?
C353 C354 1.517(10) . ?
C354 C355 1.561(10) . ?
C355 C356 1.499(11) . ?
C357 N6 1.515(9) . ?
C357 C358 1.516(11) . ?
C358 C359 1.490(13) . ?
C359 C360 1.440(14) . ?
C361 C362 1.437(14) . ?
C361 N7 1.486(12) . ?
C362 C363 1.450(15) . ?
C363 C364 1.580(19) . ?
C365 C366 1.491(14) . ?
C365 N7 1.538(11) . ?
C366 C367 1.520(16) . ?
C367 C368 1.510(19) . ?
C369 N7 1.520(12) . ?
C369 C370 1.580(14) . ?
C370 C371 1.551(15) . ?
C371 C372 1.472(16) . ?
C373 N7 1.491(12) . ?
C373 C374 1.574(15) . ?
C374 C375 1.502(15) . ?
C375 C376 1.561(16) . ?
C377 C378 1.453(14) . ?
C377 N8 1.550(16) . ?
C378 C379 1.455(14) . ?
C379 C380 1.440(15) . ?
C381 C382 1.472(14) . ?
C381 N8 1.514(13) . ?
C382 C383 1.466(13) . ?
C383 C384 1.477(15) . ?
C385 C386 1.533(15) . ?
C385 N8 1.555(14) . ?
C386 C387 1.513(14) . ?
C387 C388 1.512(16) . ?
C389 N8 1.496(12) . ?
C389 C390 1.501(14) . ?
C390 C391 1.514(16) . ?
C391 C392 1.486(15) . ?
C393 N9 1.506(6) . ?
C393 C394 1.524(7) . ?
C394 C395 1.477(8) . ?
C395 C396 1.516(9) . ?
C397 C398 1.480(7) . ?
C397 N9 1.506(6) . ?
C398 C399 1.527(8) . ?
C399 C400 1.487(9) . ?
C401 C402 1.496(8) . ?
C401 N9 1.517(6) . ?
C402 C403 1.489(8) . ?
C403 C404 1.525(9) . ?
C405 C406 1.495(8) . ?
C405 N9 1.528(6) . ?
C406 C407 1.539(9) . ?
C407 C408 1.541(12) . ?
C409 C410 1.465(17) . ?
C409 N10 1.527(16) . ?
C410 C411 1.512(17) . ?
C411 C412 1.483(17) . ?
C413 N10 1.504(17) . ?
C413 C414 1.527(17) . ?
C414 C415 1.544(18) . ?
C415 C416 1.458(17) . ?
C417 C418 1.500(18) . ?
C417 N10 1.534(17) . ?
C418 C419 1.444(17) . ?
C419 C420 1.483(18) . ?
C421 N10 1.506(16) . ?
C421 C422 1.522(17) . ?
C422 C423 1.511(17) . ?
C423 C424 1.525(17) . ?
C425 N11 1.501(15) . ?
C425 C426 1.521(15) . ?
C426 C427 1.536(15) . ?
C427 C428 1.512(15) . ?
C429 C430 1.529(15) . ?
C429 N11 1.566(15) . ?
C430 C431 1.534(15) . ?
C431 C432 1.504(15) . ?
C433 N11 1.543(15) . ?
C433 C434 1.546(15) . ?
C434 C435 1.538(15) . ?
C435 C436 1.513(15) . ?
C437 C438 1.488(16) . ?
C437 N11 1.516(15) . ?
C438 C439 1.502(15) . ?
C439 C440 1.496(15) . ?
C441 C442 1.499(15) . ?
C441 N12 1.500(13) . ?
C442 C443 1.540(14) . ?
C443 C444 1.525(15) . ?
C445 C446 1.501(14) . ?
C445 N12 1.548(13) . ?
C446 C447 1.528(15) . ?
C447 C448 1.488(16) . ?
C449 C450 1.519(15) . ?
C449 N12 1.519(14) . ?
C450 C451 1.527(15) . ?
C451 C452 1.511(15) . ?
C453 C454 1.514(16) . ?
C453 N12 1.536(14) . ?
C454 C455 1.494(15) . ?
C455 C456 1.500(15) . ?
C457 O49 1.169(15) . ?
C457 N13 1.368(17) . ?
C458 N13 1.475(17) . ?
C459 N13 1.374(15) . ?
C460 O50 1.227(16) . ?
C460 N14 1.398(13) . ?
C461 N14 1.469(13) . ?
C462 N14 1.449(11) . ?
C463 O51 1.233(14) . ?
C463 N15 1.386(14) . ?
C464 N15 1.522(15) . ?
C465 N15 1.429(14) . ?
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
C18 C1 C2 O2 179.7(4) . . . . ?
O1 C1 C2 O2 0.6(5) . . . . ?
C18 C1 C2 C3 1.2(6) . . . . ?
O1 C1 C2 C3 -177.8(4) . . . . ?
O2 C2 C3 C4 -177.9(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C17 -1.0(6) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C17 C4 C5 C6 -178.0(4) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C17 C4 C5 C10 3.0(6) . . . . ?
C3 C4 C5 C10 -177.2(4) . . . . ?
C10 C5 C6 C7 0.2(7) . . . . ?
C4 C5 C6 C7 -178.8(4) . . . . ?
C5 C6 C7 O5 -178.6(5) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
O5 C7 C8 O6 -2.1(6) . . . . ?
C6 C7 C8 O6 178.3(5) . . . . ?
O5 C7 C8 C9 178.3(4) . . . . ?
C6 C7 C8 C9 -1.3(8) . . . . ?
O6 C8 C9 C10 -179.0(5) . . . . ?
C7 C8 C9 C10 0.6(8) . . . . ?
C8 C9 C10 C5 0.4(7) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
C6 C5 C10 C9 -0.8(6) . . . . ?
C4 C5 C10 C9 178.2(4) . . . . ?
C6 C5 C10 C11 178.8(4) . . . . ?
C4 C5 C10 C11 -2.2(6) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C5 C10 C11 C12 -179.4(4) . . . . ?
C9 C10 C11 C16 179.1(4) . . . . ?
C5 C10 C11 C16 -0.5(6) . . . . ?
C16 C11 C12 C13 0.2(7) . . . . ?
C10 C11 C12 C13 179.0(4) . . . . ?
C11 C12 C13 O9 179.4(5) . . . . ?
C11 C12 C13 C14 -1.9(8) . . . . ?
C12 C13 C14 O10 -177.9(4) . . . . ?
O9 C13 C14 O10 1.2(6) . . . . ?
C12 C13 C14 C15 1.8(8) . . . . ?
O9 C13 C14 C15 -179.2(4) . . . . ?
O10 C14 C15 C16 179.5(4) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C12 C11 C16 C15 1.5(6) . . . . ?
C10 C11 C16 C15 -177.3(4) . . . . ?
C12 C11 C16 C17 -178.7(4) . . . . ?
C10 C11 C16 C17 2.4(6) . . . . ?
C14 C15 C16 C11 -1.6(6) . . . . ?
C14 C15 C16 C17 178.7(4) . . . . ?
C3 C4 C17 C18 0.2(6) . . . . ?
C5 C4 C17 C18 180.0(4) . . . . ?
C3 C4 C17 C16 179.1(4) . . . . ?
C5 C4 C17 C16 -1.1(6) . . . . ?
C11 C16 C17 C4 -1.6(6) . . . . ?
C15 C16 C17 C4 178.2(4) . . . . ?
C11 C16 C17 C18 177.3(4) . . . . ?
C15 C16 C17 C18 -3.0(6) . . . . ?
O1 C1 C18 C17 176.9(4) . . . . ?
C2 C1 C18 C17 -2.0(6) . . . . ?
C4 C17 C18 C1 1.3(6) . . . . ?
C16 C17 C18 C1 -177.6(4) . . . . ?
C28 C19 C20 O7 179.7(4) . . . . ?
C29 C19 C20 O7 -3.0(8) . . . . ?
C28 C19 C20 C21 -3.2(7) . . . . ?
C29 C19 C20 C21 174.0(5) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
O7 C20 C21 C22 178.5(5) . . . . ?
C19 C20 C21 O8 -178.7(5) . . . . ?
O7 C20 C21 O8 -1.3(6) . . . . ?
O8 C21 C22 C23 -179.7(6) . . . . ?
C20 C21 C22 C23 0.6(9) . . . . ?
C21 C22 C23 C24 179.6(6) . . . . ?
C21 C22 C23 C28 0.2(9) . . . . ?
C22 C23 C24 C25 -178.8(6) . . . . ?
C28 C23 C24 C25 0.5(10) . . . . ?
C23 C24 C25 C26 2.3(11) . . . . ?
C24 C25 C26 C27 -3.1(11) . . . . ?
C25 C26 C27 C28 1.1(10) . . . . ?
C24 C23 C28 C27 -2.4(8) . . . . ?
C22 C23 C28 C27 177.0(5) . . . . ?
C24 C23 C28 C19 178.1(5) . . . . ?
C22 C23 C28 C19 -2.5(7) . . . . ?
C26 C27 C28 C23 1.6(8) . . . . ?
C26 C27 C28 C19 -178.9(5) . . . . ?
C20 C19 C28 C23 3.9(7) . . . . ?
C29 C19 C28 C23 -173.3(4) . . . . ?
C20 C19 C28 C27 -175.6(5) . . . . ?
C29 C19 C28 C27 7.2(7) . . . . ?
C20 C19 C29 C30 -127.2(5) . . . . ?
C28 C19 C29 C30 49.8(6) . . . . ?
C20 C19 C29 C34 51.9(6) . . . . ?
C28 C19 C29 C34 -131.1(5) . . . . ?
C34 C29 C30 C31 0.2(7) . . . . ?
C19 C29 C30 C31 179.4(4) . . . . ?
C29 C30 C31 C32 -0.6(8) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C30 C31 C32 C35 177.6(5) . . . . ?
C31 C32 C33 C34 -0.4(7) . . . . ?
C35 C32 C33 C34 -177.3(4) . . . . ?
C32 C33 C34 C29 0.1(8) . . . . ?
C30 C29 C34 C33 0.1(7) . . . . ?
C19 C29 C34 C33 -179.1(4) . . . . ?
C31 C32 C35 C36 -166.1(4) . . . . ?
C33 C32 C35 C36 10.6(7) . . . . ?
C31 C32 C35 C40 14.1(7) . . . . ?
C33 C32 C35 C40 -169.2(6) . . . . ?
C40 C35 C36 C37 -0.6(7) . . . . ?
C32 C35 C36 C37 179.6(4) . . . . ?
C35 C36 C37 C38 -0.1(7) . . . . ?
C36 C37 C38 C39 1.2(7) . . . . ?
C36 C37 C38 C41 179.7(4) . . . . ?
C37 C38 C39 C40 -1.7(10) . . . . ?
C41 C38 C39 C40 179.8(7) . . . . ?
C38 C39 C40 C35 1.1(13) . . . . ?
C36 C35 C40 C39 0.1(10) . . . . ?
C32 C35 C40 C39 179.8(7) . . . . ?
C37 C38 C41 C42 -57.6(7) . . . . ?
C39 C38 C41 C42 120.8(6) . . . . ?
C37 C38 C41 C50 121.0(5) . . . . ?
C39 C38 C41 C50 -60.6(8) . . . . ?
C50 C41 C42 O15 -179.8(5) . . . . ?
C38 C41 C42 O15 -1.0(8) . . . . ?
C50 C41 C42 C43 3.7(8) . . . . ?
C38 C41 C42 C43 -177.6(5) . . . . ?
C41 C42 C43 C44 -3.5(9) . . . . ?
O15 C42 C43 C44 179.4(6) . . . . ?
C41 C42 C43 O16 176.8(5) . . . . ?
O15 C42 C43 O16 -0.3(6) . . . . ?
O16 C43 C44 C45 -178.9(6) . . . . ?
C42 C43 C44 C45 1.5(10) . . . . ?
C43 C44 C45 C50 -0.1(10) . . . . ?
C43 C44 C45 C46 -175.5(6) . . . . ?
C50 C45 C46 C47 3.8(12) . . . . ?
C44 C45 C46 C47 179.3(8) . . . . ?
C45 C46 C47 C48 -0.4(15) . . . . ?
C46 C47 C48 C49 -4.6(15) . . . . ?
C47 C48 C49 C50 6.5(14) . . . . ?
C44 C45 C50 C49 -177.5(6) . . . . ?
C46 C45 C50 C49 -2.1(9) . . . . ?
C44 C45 C50 C41 0.4(9) . . . . ?
C46 C45 C50 C41 175.8(6) . . . . ?
C48 C49 C50 C45 -3.2(11) . . . . ?
C48 C49 C50 C41 179.0(7) . . . . ?
C42 C41 C50 C45 -2.2(8) . . . . ?
C38 C41 C50 C45 179.1(5) . . . . ?
C42 C41 C50 C49 175.6(5) . . . . ?
C38 C41 C50 C49 -3.1(8) . . . . ?
C68 C51 C52 C53 -1.4(7) . . . . ?
O13 C51 C52 C53 178.8(4) . . . . ?
C68 C51 C52 O14 -179.8(4) . . . . ?
O13 C51 C52 O14 0.3(5) . . . . ?
O14 C52 C53 C54 178.7(4) . . . . ?
C51 C52 C53 C54 0.6(7) . . . . ?
C52 C53 C54 C67 -0.9(6) . . . . ?
C52 C53 C54 C55 177.6(4) . . . . ?
C67 C54 C55 C56 179.7(4) . . . . ?
C53 C54 C55 C56 1.3(6) . . . . ?
C67 C54 C55 C60 0.9(5) . . . . ?
C53 C54 C55 C60 -177.5(3) . . . . ?
C60 C55 C56 C57 0.2(6) . . . . ?
C54 C55 C56 C57 -178.7(4) . . . . ?
C55 C56 C57 O17 -179.5(4) . . . . ?
C55 C56 C57 C58 1.2(7) . . . . ?
O17 C57 C58 O18 -0.3(5) . . . . ?
C56 C57 C58 O18 179.1(4) . . . . ?
O17 C57 C58 C59 178.9(4) . . . . ?
C56 C57 C58 C59 -1.6(7) . . . . ?
O18 C58 C59 C60 179.9(4) . . . . ?
C57 C58 C59 C60 0.7(6) . . . . ?
C58 C59 C60 C55 0.6(6) . . . . ?
C58 C59 C60 C61 -179.3(4) . . . . ?
C56 C55 C60 C59 -1.0(6) . . . . ?
C54 C55 C60 C59 177.8(3) . . . . ?
C56 C55 C60 C61 178.8(3) . . . . ?
C54 C55 C60 C61 -2.3(5) . . . . ?
C59 C60 C61 C66 179.1(4) . . . . ?
C55 C60 C61 C66 -0.7(5) . . . . ?
C59 C60 C61 C62 0.8(6) . . . . ?
C55 C60 C61 C62 -179.1(3) . . . . ?
C66 C61 C62 C63 -2.0(6) . . . . ?
C60 C61 C62 C63 176.3(3) . . . . ?
C61 C62 C63 O21 178.5(4) . . . . ?
C61 C62 C63 C64 -1.3(6) . . . . ?
C62 C63 C64 C65 2.2(6) . . . . ?
O21 C63 C64 C65 -177.7(4) . . . . ?
C62 C63 C64 O22 -177.3(3) . . . . ?
O21 C63 C64 O22 2.8(5) . . . . ?
O22 C64 C65 C66 179.7(4) . . . . ?
C63 C64 C65 C66 0.4(6) . . . . ?
C62 C61 C66 C65 4.5(5) . . . . ?
C60 C61 C66 C65 -173.9(3) . . . . ?
C62 C61 C66 C67 -176.5(3) . . . . ?
C60 C61 C66 C67 5.2(5) . . . . ?
C64 C65 C66 C61 -3.7(6) . . . . ?
C64 C65 C66 C67 177.3(4) . . . . ?
C53 C54 C67 C68 1.7(5) . . . . ?
C55 C54 C67 C68 -176.8(3) . . . . ?
C53 C54 C67 C66 -178.0(3) . . . . ?
C55 C54 C67 C66 3.5(5) . . . . ?
C61 C66 C67 C54 -6.6(5) . . . . ?
C65 C66 C67 C54 172.4(3) . . . . ?
C61 C66 C67 C68 173.6(3) . . . . ?
C65 C66 C67 C68 -7.3(6) . . . . ?
O13 C51 C68 C67 -178.0(4) . . . . ?
C52 C51 C68 C67 2.2(7) . . . . ?
C54 C67 C68 C51 -2.3(6) . . . . ?
C66 C67 C68 C51 177.4(4) . . . . ?
C78 C69 C70 O23 176.6(3) . . . . ?
C79 C69 C70 O23 -4.5(6) . . . . ?
C78 C69 C70 C71 -0.5(5) . . . . ?
C79 C69 C70 C71 178.3(4) . . . . ?
O23 C70 C71 O24 2.4(5) . . . . ?
C69 C70 C71 O24 179.9(4) . . . . ?
O23 C70 C71 C72 -176.3(4) . . . . ?
C69 C70 C71 C72 1.2(6) . . . . ?
O24 C71 C72 C73 -178.5(4) . . . . ?
C70 C71 C72 C73 -0.1(6) . . . . ?
C71 C72 C73 C78 -1.7(6) . . . . ?
C71 C72 C73 C74 178.4(4) . . . . ?
C78 C73 C74 C75 -1.8(7) . . . . ?
C72 C73 C74 C75 178.1(5) . . . . ?
C73 C74 C75 C76 -0.2(8) . . . . ?
C74 C75 C76 C77 0.9(8) . . . . ?
C75 C76 C77 C78 0.6(8) . . . . ?
C76 C77 C78 C73 -2.6(6) . . . . ?
C76 C77 C78 C69 178.3(4) . . . . ?
C72 C73 C78 C77 -176.8(4) . . . . ?
C74 C73 C78 C77 3.1(5) . . . . ?
C72 C73 C78 C69 2.4(5) . . . . ?
C74 C73 C78 C69 -177.7(4) . . . . ?
C70 C69 C78 C77 177.9(4) . . . . ?
C79 C69 C78 C77 -1.0(6) . . . . ?
C70 C69 C78 C73 -1.2(5) . . . . ?
C79 C69 C78 C73 179.9(3) . . . . ?
C70 C69 C79 C84 116.8(5) . . . . ?
C78 C69 C79 C84 -64.4(5) . . . . ?
C70 C69 C79 C80 -63.5(5) . . . . ?
C78 C69 C79 C80 115.3(5) . . . . ?
C84 C79 C80 C81 3.9(7) . . . . ?
C69 C79 C80 C81 -175.8(4) . . . . ?
C79 C80 C81 C82 -2.7(7) . . . . ?
C80 C81 C82 C83 0.7(7) . . . . ?
C80 C81 C82 C85 175.5(4) . . . . ?
C81 C82 C83 C84 -0.2(7) . . . . ?
C85 C82 C83 C84 -175.0(4) . . . . ?
C82 C83 C84 C79 1.7(8) . . . . ?
C80 C79 C84 C83 -3.5(7) . . . . ?
C69 C79 C84 C83 176.3(4) . . . . ?
C83 C82 C85 C90 164.4(5) . . . . ?
C81 C82 C85 C90 -10.1(7) . . . . ?
C83 C82 C85 C86 -12.8(7) . . . . ?
C81 C82 C85 C86 172.6(5) . . . . ?
C90 C85 C86 C87 -1.0(9) . . . . ?
C82 C85 C86 C87 176.4(6) . . . . ?
C85 C86 C87 C88 1.8(11) . . . . ?
C86 C87 C88 C89 -1.4(9) . . . . ?
C86 C87 C88 C91 179.9(6) . . . . ?
C87 C88 C89 C90 0.5(9) . . . . ?
C91 C88 C89 C90 179.1(5) . . . . ?
C86 C85 C90 C89 0.1(9) . . . . ?
C82 C85 C90 C89 -177.3(5) . . . . ?
C88 C89 C90 C85 0.1(10) . . . . ?
C89 C88 C91 C92 105.9(6) . . . . ?
C87 C88 C91 C92 -75.5(6) . . . . ?
C89 C88 C91 C100 -75.9(6) . . . . ?
C87 C88 C91 C100 102.6(6) . . . . ?
C100 C91 C92 O3 177.0(3) . . . . ?
C88 C91 C92 O3 -4.7(6) . . . . ?
C100 C91 C92 C93 -4.0(6) . . . . ?
C88 C91 C92 C93 174.2(3) . . . . ?
C91 C92 C93 O4 -179.9(4) . . . . ?
O3 C92 C93 O4 -0.8(4) . . . . ?
C91 C92 C93 C94 0.6(6) . . . . ?
O3 C92 C93 C94 179.7(3) . . . . ?
O4 C93 C94 C95 -176.7(4) . . . . ?
C92 C93 C94 C95 2.7(6) . . . . ?
C93 C94 C95 C100 -2.3(6) . . . . ?
C93 C94 C95 C96 178.3(4) . . . . ?
C94 C95 C96 C97 -175.7(5) . . . . ?
C100 C95 C96 C97 4.8(6) . . . . ?
C95 C96 C97 C98 -2.8(8) . . . . ?
C96 C97 C98 C99 -1.0(7) . . . . ?
C97 C98 C99 C100 2.8(7) . . . . ?
C94 C95 C100 C99 177.5(4) . . . . ?
C96 C95 C100 C99 -3.0(5) . . . . ?
C94 C95 C100 C91 -1.3(5) . . . . ?
C96 C95 C100 C91 178.2(3) . . . . ?
C98 C99 C100 C95 -0.6(6) . . . . ?
C98 C99 C100 C91 178.2(4) . . . . ?
C92 C91 C100 C95 4.3(5) . . . . ?
C88 C91 C100 C95 -173.9(3) . . . . ?
C92 C91 C100 C99 -174.5(4) . . . . ?
C88 C91 C100 C99 7.3(5) . . . . ?
C110 C101 C102 O11 -179.1(4) . . . . ?
C111 C101 C102 O11 0.3(7) . . . . ?
C110 C101 C102 C103 0.2(7) . . . . ?
C111 C101 C102 C103 179.5(4) . . . . ?
O11 C102 C103 O12 1.4(5) . . . . ?
C101 C102 C103 O12 -178.0(4) . . . . ?
O11 C102 C103 C104 -178.2(4) . . . . ?
C101 C102 C103 C104 2.4(7) . . . . ?
O12 C103 C104 C105 177.3(5) . . . . ?
C102 C103 C104 C105 -3.1(7) . . . . ?
C103 C104 C105 C110 1.4(8) . . . . ?
C103 C104 C105 C106 -177.4(6) . . . . ?
C104 C105 C106 C107 179.7(7) . . . . ?
C110 C105 C106 C107 0.9(11) . . . . ?
C105 C106 C107 C108 0.4(15) . . . . ?
C106 C107 C108 C109 0.1(17) . . . . ?
C107 C108 C109 C110 -2.0(15) . . . . ?
C102 C101 C110 C109 -179.3(5) . . . . ?
C111 C101 C110 C109 1.4(8) . . . . ?
C102 C101 C110 C105 -1.9(7) . . . . ?
C111 C101 C110 C105 178.8(5) . . . . ?
C108 C109 C110 C101 -179.2(7) . . . . ?
C108 C109 C110 C105 3.2(11) . . . . ?
C104 C105 C110 C101 1.1(8) . . . . ?
C106 C105 C110 C101 179.9(6) . . . . ?
C104 C105 C110 C109 178.7(5) . . . . ?
C106 C105 C110 C109 -2.5(8) . . . . ?
C102 C101 C111 C112 -89.8(7) . . . . ?
C110 C101 C111 C112 89.5(7) . . . . ?
C102 C101 C111 C116 96.0(7) . . . . ?
C110 C101 C111 C116 -84.7(7) . . . . ?
C116 C111 C112 C113 -2.2(10) . . . . ?
C101 C111 C112 C113 -176.8(6) . . . . ?
C111 C112 C113 C114 1.3(12) . . . . ?
C112 C113 C114 C115 -3.4(11) . . . . ?
C112 C113 C114 C117 177.6(6) . . . . ?
C113 C114 C115 C116 6.5(12) . . . . ?
C117 C114 C115 C116 -174.5(7) . . . . ?
C112 C111 C116 C115 5.9(12) . . . . ?
C101 C111 C116 C115 -179.5(8) . . . . ?
C114 C115 C116 C111 -8.3(15) . . . . ?
C113 C114 C117 C118 -179.3(7) . . . . ?
C115 C114 C117 C118 1.8(9) . . . . ?
C113 C114 C117 C122 -9.4(8) . . . . ?
C115 C114 C117 C122 171.7(7) . . . . ?
C122 C117 C118 C119 4.3(12) . . . . ?
C114 C117 C118 C119 175.0(8) . . . . ?
C117 C118 C119 C120 2.9(16) . . . . ?
C118 C119 C120 C121 -5.6(13) . . . . ?
C118 C119 C120 C123 179.4(8) . . . . ?
C119 C120 C121 C122 1.1(11) . . . . ?
C123 C120 C121 C122 176.0(7) . . . . ?
C120 C121 C122 C117 6.2(13) . . . . ?
C118 C117 C122 C121 -8.5(11) . . . . ?
C114 C117 C122 C121 -179.3(6) . . . . ?
C119 C120 C123 C124 -81.0(7) . . . . ?
C121 C120 C123 C124 104.6(6) . . . . ?
C119 C120 C123 C132 95.3(7) . . . . ?
C121 C120 C123 C132 -79.2(6) . . . . ?
C132 C123 C124 O19 178.8(3) . . . . ?
C120 C123 C124 O19 -4.7(6) . . . . ?
C132 C123 C124 C125 -1.2(5) . . . . ?
C120 C123 C124 C125 175.3(4) . . . . ?
O19 C124 C125 C126 178.1(4) . . . . ?
C123 C124 C125 C126 -1.9(6) . . . . ?
O19 C124 C125 O20 -1.2(4) . . . . ?
C123 C124 C125 O20 178.8(3) . . . . ?
O20 C125 C126 C127 -177.7(4) . . . . ?
C124 C125 C126 C127 3.1(6) . . . . ?
C125 C126 C127 C132 -1.3(6) . . . . ?
C125 C126 C127 C128 178.2(4) . . . . ?
C132 C127 C128 C129 2.1(6) . . . . ?
C126 C127 C128 C129 -177.4(4) . . . . ?
C127 C128 C129 C130 -2.0(7) . . . . ?
C128 C129 C130 C131 0.9(7) . . . . ?
C129 C130 C131 C132 0.1(6) . . . . ?
C126 C127 C132 C131 178.4(4) . . . . ?
C128 C127 C132 C131 -1.1(5) . . . . ?
C126 C127 C132 C123 -1.7(5) . . . . ?
C128 C127 C132 C123 178.8(4) . . . . ?
C130 C131 C132 C127 0.1(5) . . . . ?
C130 C131 C132 C123 -179.8(4) . . . . ?
C124 C123 C132 C127 2.9(5) . . . . ?
C120 C123 C132 C127 -173.5(3) . . . . ?
C124 C123 C132 C131 -177.2(3) . . . . ?
C120 C123 C132 C131 6.4(5) . . . . ?
C18 C1 O1 B1 176.6(4) . . . . ?
C2 C1 O1 B1 -4.5(5) . . . . ?
C3 C2 O2 B1 -178.2(4) . . . . ?
C1 C2 O2 B1 3.5(5) . . . . ?
C91 C92 O3 B1 -173.3(4) . . . . ?
C93 C92 O3 B1 7.7(4) . . . . ?
C94 C93 O4 B1 172.9(4) . . . . ?
C92 C93 O4 B1 -6.5(4) . . . . ?
C6 C7 O5 B2 -178.0(6) . . . . ?
C8 C7 O5 B2 2.5(6) . . . . ?
C9 C8 O6 B2 -179.7(6) . . . . ?
C7 C8 O6 B2 0.7(6) . . . . ?
C19 C20 O7 B2 176.5(5) . . . . ?
C21 C20 O7 B2 -0.9(6) . . . . ?
C22 C21 O8 B2 -176.8(7) . . . . ?
C20 C21 O8 B2 3.0(7) . . . . ?
C12 C13 O9 B3 178.4(6) . . . . ?
C14 C13 O9 B3 -0.5(6) . . . . ?
C15 C14 O10 B3 179.1(5) . . . . ?
C13 C14 O10 B3 -1.2(5) . . . . ?
C101 C102 O11 B3 177.9(5) . . . . ?
C103 C102 O11 B3 -1.4(5) . . . . ?
C104 C103 O12 B3 178.9(5) . . . . ?
C102 C103 O12 B3 -0.7(5) . . . . ?
C68 C51 O13 B4 176.3(5) . . . . ?
C52 C51 O13 B4 -3.8(5) . . . . ?
C53 C52 O14 B4 -174.9(5) . . . . ?
C51 C52 O14 B4 3.3(5) . . . . ?
C41 C42 O15 B4 -175.6(5) . . . . ?
C43 C42 O15 B4 1.4(6) . . . . ?
C44 C43 O16 B4 179.4(7) . . . . ?
C42 C43 O16 B4 -1.0(6) . . . . ?
C56 C57 O17 B5 -176.6(5) . . . . ?
C58 C57 O17 B5 2.8(5) . . . . ?
C59 C58 O18 B5 178.6(5) . . . . ?
C57 C58 O18 B5 -2.2(5) . . . . ?
C123 C124 O19 B5 -175.5(4) . . . . ?
C125 C124 O19 B5 4.5(4) . . . . ?
C126 C125 O20 B5 177.9(4) . . . . ?
C124 C125 O20 B5 -2.8(4) . . . . ?
C62 C63 O21 B6 -179.4(4) . . . . ?
C64 C63 O21 B6 0.5(4) . . . . ?
C65 C64 O22 B6 175.6(4) . . . . ?
C63 C64 O22 B6 -5.0(5) . . . . ?
C69 C70 O23 B6 -174.5(4) . . . . ?
C71 C70 O23 B6 3.0(5) . . . . ?
C72 C71 O24 B6 171.9(5) . . . . ?
C70 C71 O24 B6 -6.6(5) . . . . ?
C92 O3 B1 O1 -134.2(4) . . . . ?
C92 O3 B1 O4 -11.0(4) . . . . ?
C92 O3 B1 O2 109.4(4) . . . . ?
C1 O1 B1 O3 -113.9(4) . . . . ?
C1 O1 B1 O4 128.7(4) . . . . ?
C1 O1 B1 O2 6.3(5) . . . . ?
C93 O4 B1 O3 10.7(4) . . . . ?
C93 O4 B1 O1 131.9(4) . . . . ?
C93 O4 B1 O2 -109.5(4) . . . . ?
C2 O2 B1 O3 114.2(4) . . . . ?
C2 O2 B1 O1 -6.0(5) . . . . ?
C2 O2 B1 O4 -129.8(4) . . . . ?
C8 O6 B2 O5 0.8(6) . . . . ?
C8 O6 B2 O8 -122.5(5) . . . . ?
C8 O6 B2 O7 122.3(5) . . . . ?
C7 O5 B2 O6 -2.0(6) . . . . ?
C7 O5 B2 O8 121.5(5) . . . . ?
C7 O5 B2 O7 -123.5(5) . . . . ?
C21 O8 B2 O6 -123.6(5) . . . . ?
C21 O8 B2 O5 116.6(5) . . . . ?
C21 O8 B2 O7 -3.3(7) . . . . ?
C20 O7 B2 O6 123.5(5) . . . . ?
C20 O7 B2 O5 -118.1(5) . . . . ?
C20 O7 B2 O8 2.5(6) . . . . ?
C103 O12 B3 O9 121.6(4) . . . . ?
C103 O12 B3 O11 -0.2(5) . . . . ?
C103 O12 B3 O10 -120.1(4) . . . . ?
C13 O9 B3 O12 122.8(5) . . . . ?
C13 O9 B3 O11 -119.2(5) . . . . ?
C13 O9 B3 O10 -0.2(6) . . . . ?
C102 O11 B3 O12 1.0(5) . . . . ?
C102 O11 B3 O9 -122.9(5) . . . . ?
C102 O11 B3 O10 122.3(4) . . . . ?
C14 O10 B3 O12 -123.4(4) . . . . ?
C14 O10 B3 O9 0.9(5) . . . . ?
C14 O10 B3 O11 120.3(4) . . . . ?
C43 O16 B4 O14 124.3(5) . . . . ?
C43 O16 B4 O13 -117.5(5) . . . . ?
C43 O16 B4 O15 1.7(7) . . . . ?
C52 O14 B4 O16 116.3(5) . . . . ?
C52 O14 B4 O13 -5.4(5) . . . . ?
C52 O14 B4 O15 -125.6(4) . . . . ?
C51 O13 B4 O16 -117.1(4) . . . . ?
C51 O13 B4 O14 5.6(5) . . . . ?
C51 O13 B4 O15 127.1(4) . . . . ?
C42 O15 B4 O16 -1.9(6) . . . . ?
C42 O15 B4 O14 -124.8(4) . . . . ?
C42 O15 B4 O13 118.1(4) . . . . ?
C57 O17 B5 O20 -128.8(4) . . . . ?
C57 O17 B5 O18 -4.0(5) . . . . ?
C57 O17 B5 O19 115.2(4) . . . . ?
C125 O20 B5 O17 -115.0(4) . . . . ?
C125 O20 B5 O18 124.5(4) . . . . ?
C125 O20 B5 O19 5.2(4) . . . . ?
C58 O18 B5 O17 3.8(5) . . . . ?
C58 O18 B5 O20 128.4(4) . . . . ?
C58 O18 B5 O19 -116.0(4) . . . . ?
C124 O19 B5 O17 116.0(4) . . . . ?
C124 O19 B5 O20 -5.9(4) . . . . ?
C124 O19 B5 O18 -127.5(4) . . . . ?
C64 O22 B6 O21 5.2(5) . . . . ?
C64 O22 B6 O23 -115.6(4) . . . . ?
C64 O22 B6 O24 127.4(4) . . . . ?
C63 O21 B6 O22 -3.4(5) . . . . ?
C63 O21 B6 O23 119.4(4) . . . . ?
C63 O21 B6 O24 -128.5(4) . . . . ?
C70 O23 B6 O22 -130.5(4) . . . . ?
C70 O23 B6 O21 110.6(4) . . . . ?
C70 O23 B6 O24 -6.5(5) . . . . ?
C71 O24 B6 O22 130.7(4) . . . . ?
C71 O24 B6 O21 -109.0(4) . . . . ?
C71 O24 B6 O23 7.9(5) . . . . ?
C150 C133 C134 C135 -0.4(8) . . . . ?
O25 C133 C134 C135 176.8(5) . . . . ?
C150 C133 C134 O26 179.7(5) . . . . ?
O25 C133 C134 O26 -3.1(6) . . . . ?
O26 C134 C135 C136 -177.8(5) . . . . ?
C133 C134 C135 C136 2.4(8) . . . . ?
C134 C135 C136 C149 -2.4(7) . . . . ?
C134 C135 C136 C137 179.6(4) . . . . ?
C135 C136 C137 C142 -178.5(4) . . . . ?
C149 C136 C137 C142 3.5(6) . . . . ?
C135 C136 C137 C138 0.8(7) . . . . ?
C149 C136 C137 C138 -177.2(4) . . . . ?
C142 C137 C138 C139 -1.7(7) . . . . ?
C136 C137 C138 C139 178.9(4) . . . . ?
C137 C138 C139 O29 -178.9(5) . . . . ?
C137 C138 C139 C140 1.9(8) . . . . ?
O29 C139 C140 C141 179.5(5) . . . . ?
C138 C139 C140 C141 -1.1(9) . . . . ?
O29 C139 C140 O30 0.1(7) . . . . ?
C138 C139 C140 O30 179.4(5) . . . . ?
O30 C140 C141 C142 179.5(5) . . . . ?
C139 C140 C141 C142 0.2(8) . . . . ?
C138 C137 C142 C141 0.8(6) . . . . ?
C136 C137 C142 C141 -179.8(4) . . . . ?
C138 C137 C142 C143 178.3(4) . . . . ?
C136 C137 C142 C143 -2.4(6) . . . . ?
C140 C141 C142 C137 -0.1(7) . . . . ?
C140 C141 C142 C143 -177.5(4) . . . . ?
C137 C142 C143 C144 -179.7(4) . . . . ?
C141 C142 C143 C144 -2.3(6) . . . . ?
C137 C142 C143 C148 -0.5(6) . . . . ?
C141 C142 C143 C148 176.9(4) . . . . ?
C148 C143 C144 C145 -2.3(6) . . . . ?
C142 C143 C144 C145 176.9(4) . . . . ?
C143 C144 C145 O33 -178.5(4) . . . . ?
C143 C144 C145 C146 1.5(6) . . . . ?
C144 C145 C146 C147 -0.4(6) . . . . ?
O33 C145 C146 C147 179.7(4) . . . . ?
C144 C145 C146 O34 -178.8(3) . . . . ?
O33 C145 C146 O34 1.2(5) . . . . ?
O34 C146 C147 C148 178.1(4) . . . . ?
C145 C146 C147 C148 0.0(6) . . . . ?
C146 C147 C148 C143 -0.8(6) . . . . ?
C146 C147 C148 C149 179.7(4) . . . . ?
C144 C143 C148 C147 1.9(6) . . . . ?
C142 C143 C148 C147 -177.3(4) . . . . ?
C144 C143 C148 C149 -178.5(4) . . . . ?
C142 C143 C148 C149 2.2(6) . . . . ?
C135 C136 C149 C150 0.6(6) . . . . ?
C137 C136 C149 C150 178.6(4) . . . . ?
C135 C136 C149 C148 -179.8(4) . . . . ?
C137 C136 C149 C148 -1.8(6) . . . . ?
C147 C148 C149 C150 -1.9(6) . . . . ?
C143 C148 C149 C150 178.6(4) . . . . ?
C147 C148 C149 C136 178.5(4) . . . . ?
C143 C148 C149 C136 -1.1(6) . . . . ?
C134 C133 C150 C149 -1.4(8) . . . . ?
O25 C133 C150 C149 -178.1(4) . . . . ?
C136 C149 C150 C133 1.2(7) . . . . ?
C148 C149 C150 C133 -178.4(4) . . . . ?
C161 C151 C152 O27 -0.8(8) . . . . ?
C160 C151 C152 O27 -179.1(5) . . . . ?
C161 C151 C152 C153 -179.3(5) . . . . ?
C160 C151 C152 C153 2.4(8) . . . . ?
O27 C152 C153 O28 -2.6(6) . . . . ?
C151 C152 C153 O28 176.1(5) . . . . ?
O27 C152 C153 C154 -177.9(5) . . . . ?
C151 C152 C153 C154 0.8(9) . . . . ?
O28 C153 C154 C155 -177.8(6) . . . . ?
C152 C153 C154 C155 -3.5(9) . . . . ?
C153 C154 C155 C156 -175.0(6) . . . . ?
C153 C154 C155 C160 2.8(9) . . . . ?
C154 C155 C156 C157 178.3(6) . . . . ?
C160 C155 C156 C157 0.5(9) . . . . ?
C155 C156 C157 C158 -2.6(9) . . . . ?
C156 C157 C158 C159 2.9(9) . . . . ?
C157 C158 C159 C160 -1.0(8) . . . . ?
C158 C159 C160 C155 -1.0(8) . . . . ?
C158 C159 C160 C151 -178.1(5) . . . . ?
C156 C155 C160 C159 1.3(7) . . . . ?
C154 C155 C160 C159 -176.6(5) . . . . ?
C156 C155 C160 C151 178.4(5) . . . . ?
C154 C155 C160 C151 0.5(7) . . . . ?
C152 C151 C160 C159 174.0(5) . . . . ?
C161 C151 C160 C159 -4.3(7) . . . . ?
C152 C151 C160 C155 -3.0(7) . . . . ?
C161 C151 C160 C155 178.8(5) . . . . ?
C152 C151 C161 C162 -50.7(6) . . . . ?
C160 C151 C161 C162 127.4(5) . . . . ?
C152 C151 C161 C166 127.3(6) . . . . ?
C160 C151 C161 C166 -54.6(6) . . . . ?
C166 C161 C162 C163 1.6(6) . . . . ?
C151 C161 C162 C163 179.8(4) . . . . ?
C161 C162 C163 C164 -3.0(7) . . . . ?
C162 C163 C164 C165 3.1(7) . . . . ?
C162 C163 C164 C167 179.2(4) . . . . ?
C163 C164 C165 C166 -2.2(7) . . . . ?
C167 C164 C165 C166 -178.2(5) . . . . ?
C164 C165 C166 C161 1.1(8) . . . . ?
C162 C161 C166 C165 -0.8(7) . . . . ?
C151 C161 C166 C165 -178.9(5) . . . . ?
C163 C164 C167 C172 -49.7(8) . . . . ?
C165 C164 C167 C172 126.1(7) . . . . ?
C163 C164 C167 C168 133.7(5) . . . . ?
C165 C164 C167 C168 -50.4(7) . . . . ?
C172 C167 C168 C169 5.6(8) . . . . ?
C164 C167 C168 C169 -177.5(5) . . . . ?
C167 C168 C169 C170 -1.0(8) . . . . ?
C168 C169 C170 C171 -4.7(8) . . . . ?
C168 C169 C170 C173 -179.6(4) . . . . ?
C169 C170 C171 C172 5.5(11) . . . . ?
C173 C170 C171 C172 -179.8(6) . . . . ?
C168 C167 C172 C171 -5.0(11) . . . . ?
C164 C167 C172 C171 178.2(7) . . . . ?
C170 C171 C172 C167 -0.5(13) . . . . ?
C171 C170 C173 C174 119.3(7) . . . . ?
C169 C170 C173 C174 -66.0(7) . . . . ?
C171 C170 C173 C182 -59.0(8) . . . . ?
C169 C170 C173 C182 115.7(6) . . . . ?
C182 C173 C174 O37 177.0(5) . . . . ?
C170 C173 C174 O37 -1.3(9) . . . . ?
C182 C173 C174 C175 1.5(8) . . . . ?
C170 C173 C174 C175 -176.9(5) . . . . ?
C173 C174 C175 C176 -2.3(9) . . . . ?
O37 C174 C175 C176 -178.6(6) . . . . ?
C173 C174 C175 O38 179.2(5) . . . . ?
O37 C174 C175 O38 2.9(6) . . . . ?
O38 C175 C176 C177 179.2(6) . . . . ?
C174 C175 C176 C177 0.9(10) . . . . ?
C175 C176 C177 C178 -179.6(6) . . . . ?
C175 C176 C177 C182 1.2(10) . . . . ?
C182 C177 C178 C179 -1.8(12) . . . . ?
C176 C177 C178 C179 178.9(8) . . . . ?
C177 C178 C179 C180 0.0(15) . . . . ?
C178 C179 C180 C181 2.3(16) . . . . ?
C179 C180 C181 C182 -2.6(13) . . . . ?
C180 C181 C182 C177 0.7(9) . . . . ?
C180 C181 C182 C173 -176.7(6) . . . . ?
C178 C177 C182 C181 1.4(9) . . . . ?
C176 C177 C182 C181 -179.3(6) . . . . ?
C178 C177 C182 C173 178.9(6) . . . . ?
C176 C177 C182 C173 -1.9(9) . . . . ?
C174 C173 C182 C181 177.9(5) . . . . ?
C170 C173 C182 C181 -3.8(9) . . . . ?
C174 C173 C182 C177 0.6(8) . . . . ?
C170 C173 C182 C177 178.9(5) . . . . ?
O39 C183 C184 C185 178.2(4) . . . . ?
C200 C183 C184 C185 -1.6(7) . . . . ?
O39 C183 C184 O40 1.7(5) . . . . ?
C200 C183 C184 O40 -178.1(4) . . . . ?
O40 C184 C185 C186 177.5(4) . . . . ?
C183 C184 C185 C186 1.6(6) . . . . ?
C184 C185 C186 C199 -0.6(6) . . . . ?
C184 C185 C186 C187 -179.5(4) . . . . ?
C199 C186 C187 C188 -176.9(3) . . . . ?
C185 C186 C187 C188 1.9(5) . . . . ?
C199 C186 C187 C192 1.9(5) . . . . ?
C185 C186 C187 C192 -179.3(3) . . . . ?
C192 C187 C188 C189 0.7(5) . . . . ?
C186 C187 C188 C189 179.5(4) . . . . ?
C187 C188 C189 O41 179.5(4) . . . . ?
C187 C188 C189 C190 -2.0(6) . . . . ?
C188 C189 C190 C191 2.0(6) . . . . ?
O41 C189 C190 C191 -179.2(3) . . . . ?
C188 C189 C190 O42 -178.9(3) . . . . ?
O41 C189 C190 O42 0.0(5) . . . . ?
O42 C190 C191 C192 -179.6(3) . . . . ?
C189 C190 C191 C192 -0.6(6) . . . . ?
C190 C191 C192 C187 -0.6(5) . . . . ?
C190 C191 C192 C193 -179.4(3) . . . . ?
C188 C187 C192 C191 0.6(5) . . . . ?
C186 C187 C192 C191 -178.2(3) . . . . ?
C188 C187 C192 C193 179.4(3) . . . . ?
C186 C187 C192 C193 0.6(5) . . . . ?
C191 C192 C193 C198 176.2(3) . . . . ?
C187 C192 C193 C198 -2.7(5) . . . . ?
C191 C192 C193 C194 -5.4(5) . . . . ?
C187 C192 C193 C194 175.7(3) . . . . ?
C198 C193 C194 C195 -2.8(6) . . . . ?
C192 C193 C194 C195 178.7(3) . . . . ?
C193 C194 C195 O45 178.5(4) . . . . ?
C193 C194 C195 C196 -0.3(6) . . . . ?
C194 C195 C196 C197 2.1(7) . . . . ?
O45 C195 C196 C197 -176.9(4) . . . . ?
C194 C195 C196 O46 -179.7(4) . . . . ?
O45 C195 C196 O46 1.3(5) . . . . ?
O46 C196 C197 C198 -178.6(4) . . . . ?
C195 C196 C197 C198 -0.7(7) . . . . ?
C194 C193 C198 C197 4.2(6) . . . . ?
C192 C193 C198 C197 -177.4(3) . . . . ?
C194 C193 C198 C199 -176.1(3) . . . . ?
C192 C193 C198 C199 2.3(5) . . . . ?
C196 C197 C198 C193 -2.4(6) . . . . ?
C196 C197 C198 C199 177.9(4) . . . . ?
C185 C186 C199 C200 -0.3(6) . . . . ?
C187 C186 C199 C200 178.5(3) . . . . ?
C185 C186 C199 C198 178.9(3) . . . . ?
C187 C186 C199 C198 -2.2(5) . . . . ?
C193 C198 C199 C186 0.1(5) . . . . ?
C197 C198 C199 C186 179.8(4) . . . . ?
C193 C198 C199 C200 179.4(3) . . . . ?
C197 C198 C199 C200 -0.9(6) . . . . ?
O39 C183 C200 C199 -179.2(4) . . . . ?
C184 C183 C200 C199 0.6(6) . . . . ?
C186 C199 C200 C183 0.3(6) . . . . ?
C198 C199 C200 C183 -178.9(4) . . . . ?
C210 C201 C202 O43 178.3(3) . . . . ?
C211 C201 C202 O43 -3.6(6) . . . . ?
C210 C201 C202 C203 1.0(5) . . . . ?
C211 C201 C202 C203 179.2(3) . . . . ?
O43 C202 C203 C204 180.0(3) . . . . ?
C201 C202 C203 C204 -2.3(6) . . . . ?
O43 C202 C203 O44 -0.2(4) . . . . ?
C201 C202 C203 O44 177.5(4) . . . . ?
O44 C203 C204 C205 -178.1(4) . . . . ?
C202 C203 C204 C205 1.8(6) . . . . ?
C203 C204 C205 C206 178.0(3) . . . . ?
C203 C204 C205 C210 -0.1(5) . . . . ?
C204 C205 C206 C207 -178.8(4) . . . . ?
C210 C205 C206 C207 -0.7(6) . . . . ?
C205 C206 C207 C208 -0.2(6) . . . . ?
C206 C207 C208 C209 0.0(6) . . . . ?
C207 C208 C209 C210 1.1(6) . . . . ?
C208 C209 C210 C205 -1.8(5) . . . . ?
C208 C209 C210 C201 179.1(3) . . . . ?
C206 C205 C210 C209 1.6(5) . . . . ?
C204 C205 C210 C209 179.7(3) . . . . ?
C206 C205 C210 C201 -179.3(3) . . . . ?
C204 C205 C210 C201 -1.2(5) . . . . ?
C202 C201 C210 C209 179.7(4) . . . . ?
C211 C201 C210 C209 1.6(5) . . . . ?
C202 C201 C210 C205 0.7(5) . . . . ?
C211 C201 C210 C205 -177.5(3) . . . . ?
C202 C201 C211 C212 122.3(4) . . . . ?
C210 C201 C211 C212 -59.6(5) . . . . ?
C202 C201 C211 C216 -55.1(5) . . . . ?
C210 C201 C211 C216 122.9(4) . . . . ?
C216 C211 C212 C213 -3.8(6) . . . . ?
C201 C211 C212 C213 178.6(4) . . . . ?
C211 C212 C213 C214 0.3(6) . . . . ?
C212 C213 C214 C215 2.5(6) . . . . ?
C212 C213 C214 C217 -178.7(4) . . . . ?
C213 C214 C215 C216 -1.6(7) . . . . ?
C217 C214 C215 C216 179.5(4) . . . . ?
C214 C215 C216 C211 -1.9(8) . . . . ?
C212 C211 C216 C215 4.6(7) . . . . ?
C201 C211 C216 C215 -177.8(4) . . . . ?
C213 C214 C217 C222 20.8(7) . . . . ?
C215 C214 C217 C222 -160.4(5) . . . . ?
C213 C214 C217 C218 -164.2(4) . . . . ?
C215 C214 C217 C218 14.5(6) . . . . ?
C222 C217 C218 C219 -6.0(8) . . . . ?
C214 C217 C218 C219 178.6(5) . . . . ?
C217 C218 C219 C220 2.4(8) . . . . ?
C218 C219 C220 C221 4.9(8) . . . . ?
C218 C219 C220 C223 -178.6(4) . . . . ?
C219 C220 C221 C222 -8.3(9) . . . . ?
C223 C220 C221 C222 175.4(6) . . . . ?
C218 C217 C222 C221 2.6(9) . . . . ?
C214 C217 C222 C221 178.0(6) . . . . ?
C220 C221 C222 C217 4.6(11) . . . . ?
C221 C220 C223 C224 -117.8(5) . . . . ?
C219 C220 C223 C224 66.0(5) . . . . ?
C221 C220 C223 C232 62.7(6) . . . . ?
C219 C220 C223 C232 -113.5(5) . . . . ?
C232 C223 C224 O35 176.3(4) . . . . ?
C220 C223 C224 O35 -3.2(7) . . . . ?
C232 C223 C224 C225 -1.3(6) . . . . ?
C220 C223 C224 C225 179.1(4) . . . . ?
O35 C224 C225 O36 1.2(5) . . . . ?
C223 C224 C225 O36 179.3(4) . . . . ?
O35 C224 C225 C226 -179.4(4) . . . . ?
C223 C224 C225 C226 -1.3(6) . . . . ?
O36 C225 C226 C227 -177.6(4) . . . . ?
C224 C225 C226 C227 3.1(6) . . . . ?
C225 C226 C227 C228 175.5(4) . . . . ?
C225 C226 C227 C232 -2.4(6) . . . . ?
C226 C227 C228 C229 -177.3(4) . . . . ?
C232 C227 C228 C229 0.6(6) . . . . ?
C227 C228 C229 C230 0.2(8) . . . . ?
C228 C229 C230 C231 -1.0(7) . . . . ?
C229 C230 C231 C232 1.1(7) . . . . ?
C230 C231 C232 C223 177.4(4) . . . . ?
C230 C231 C232 C227 -0.2(6) . . . . ?
C224 C223 C232 C231 -175.5(4) . . . . ?
C220 C223 C232 C231 4.0(6) . . . . ?
C224 C223 C232 C227 2.1(5) . . . . ?
C220 C223 C232 C227 -178.4(3) . . . . ?
C226 C227 C232 C231 177.4(4) . . . . ?
C228 C227 C232 C231 -0.6(5) . . . . ?
C226 C227 C232 C223 -0.3(6) . . . . ?
C228 C227 C232 C223 -178.3(4) . . . . ?
C242 C233 C234 C235 0.7(7) . . . . ?
C243 C233 C234 C235 178.0(5) . . . . ?
C242 C233 C234 O47 -179.7(4) . . . . ?
C243 C233 C234 O47 -2.5(8) . . . . ?
O47 C234 C235 O48 2.6(6) . . . . ?
C233 C234 C235 O48 -177.7(4) . . . . ?
O47 C234 C235 C236 -178.4(4) . . . . ?
C233 C234 C235 C236 1.2(8) . . . . ?
C234 C235 C236 C237 -0.6(8) . . . . ?
O48 C235 C236 C237 178.3(5) . . . . ?
C235 C236 C237 C242 -2.0(9) . . . . ?
C235 C236 C237 C238 -179.2(5) . . . . ?
C242 C237 C238 C239 -0.4(11) . . . . ?
C236 C237 C238 C239 176.8(8) . . . . ?
C237 C238 C239 C240 -1.8(16) . . . . ?
C238 C239 C240 C241 4.7(19) . . . . ?
C239 C240 C241 C242 -5.2(14) . . . . ?
C236 C237 C242 C233 4.1(9) . . . . ?
C238 C237 C242 C233 -179.1(6) . . . . ?
C236 C237 C242 C241 -177.1(5) . . . . ?
C238 C237 C242 C241 -0.2(10) . . . . ?
C234 C233 C242 C237 -3.3(8) . . . . ?
C243 C233 C242 C237 179.4(5) . . . . ?
C234 C233 C242 C241 177.9(5) . . . . ?
C243 C233 C242 C241 0.6(8) . . . . ?
C240 C241 C242 C237 3.2(10) . . . . ?
C240 C241 C242 C233 -178.0(7) . . . . ?
C234 C233 C243 C248 -93.9(7) . . . . ?
C242 C233 C243 C248 83.2(7) . . . . ?
C234 C233 C243 C244 93.4(7) . . . . ?
C242 C233 C243 C244 -89.5(8) . . . . ?
C248 C243 C244 C245 5.7(11) . . . . ?
C233 C243 C244 C245 179.0(8) . . . . ?
C243 C244 C245 C246 0.6(13) . . . . ?
C244 C245 C246 C247 -7.1(12) . . . . ?
C244 C245 C246 C249 -178.4(7) . . . . ?
C245 C246 C247 C248 7.7(12) . . . . ?
C249 C246 C247 C248 178.8(7) . . . . ?
C246 C247 C248 C243 -1.6(13) . . . . ?
C244 C243 C248 C247 -5.1(11) . . . . ?
C233 C243 C248 C247 -178.4(7) . . . . ?
C245 C246 C249 C254 -159.5(9) . . . . ?
C247 C246 C249 C254 30.0(11) . . . . ?
C245 C246 C249 C250 29.4(10) . . . . ?
C247 C246 C249 C250 -141.1(8) . . . . ?
C254 C249 C250 C251 6.5(11) . . . . ?
C246 C249 C250 C251 178.1(7) . . . . ?
C249 C250 C251 C252 4.2(11) . . . . ?
C250 C251 C252 C253 -13.5(12) . . . . ?
C250 C251 C252 C255 175.8(7) . . . . ?
C251 C252 C253 C254 13.6(17) . . . . ?
C255 C252 C253 C254 -176.5(10) . . . . ?
C246 C249 C254 C253 -178.7(10) . . . . ?
C250 C249 C254 C253 -7.4(15) . . . . ?
C252 C253 C254 C249 -3(2) . . . . ?
C253 C252 C255 C256 79.2(10) . . . . ?
C251 C252 C255 C256 -111.3(7) . . . . ?
C253 C252 C255 C264 -109.8(10) . . . . ?
C251 C252 C255 C264 59.7(8) . . . . ?
C264 C255 C256 O31 176.1(6) . . . . ?
C252 C255 C256 O31 -12.8(8) . . . . ?
C264 C255 C256 C257 -0.2(6) . . . . ?
C252 C255 C256 C257 170.9(6) . . . . ?
C255 C256 C257 O32 176.4(5) . . . . ?
O31 C256 C257 O32 -0.4(6) . . . . ?
C255 C256 C257 C258 -2.2(7) . . . . ?
O31 C256 C257 C258 -179.1(6) . . . . ?
O32 C257 C258 C259 -173.9(8) . . . . ?
C256 C257 C258 C259 4.3(11) . . . . ?
C257 C258 C259 C260 177.0(8) . . . . ?
C257 C258 C259 C264 -3.7(12) . . . . ?
C258 C259 C260 C261 -177.6(10) . . . . ?
C264 C259 C260 C261 3.2(13) . . . . ?
C259 C260 C261 C262 0(2) . . . . ?
C260 C261 C262 C263 -3(2) . . . . ?
C261 C262 C263 C264 2.7(16) . . . . ?
C262 C263 C264 C255 176.6(7) . . . . ?
C262 C263 C264 C259 0.3(11) . . . . ?
C256 C255 C264 C263 -175.7(5) . . . . ?
C252 C255 C264 C263 13.2(9) . . . . ?
C256 C255 C264 C259 0.7(8) . . . . ?
C252 C255 C264 C259 -170.4(6) . . . . ?
C258 C259 C264 C263 177.6(6) . . . . ?
C260 C259 C264 C263 -3.1(10) . . . . ?
C258 C259 C264 C255 1.2(10) . . . . ?
C260 C259 C264 C255 -179.5(6) . . . . ?
C150 C133 O25 B7 179.3(5) . . . . ?
C134 C133 O25 B7 2.2(6) . . . . ?
C135 C134 O26 B7 -177.2(6) . . . . ?
C133 C134 O26 B7 2.7(6) . . . . ?
C151 C152 O27 B7 -172.8(6) . . . . ?
C153 C152 O27 B7 5.9(6) . . . . ?
C154 C153 O28 B7 172.9(7) . . . . ?
C152 C153 O28 B7 -1.9(7) . . . . ?
C138 C139 O29 B8 -178.0(6) . . . . ?
C140 C139 O29 B8 1.4(7) . . . . ?
C141 C140 O30 B8 179.1(6) . . . . ?
C139 C140 O30 B8 -1.6(7) . . . . ?
C255 C256 O31 B8 -172.2(5) . . . . ?
C257 C256 O31 B8 4.4(6) . . . . ?
C258 C257 O32 B8 174.4(8) . . . . ?
C256 C257 O32 B8 -4.0(7) . . . . ?
C144 C145 O33 B9 176.2(4) . . . . ?
C146 C145 O33 B9 -3.8(4) . . . . ?
C147 C146 O34 B9 -176.4(4) . . . . ?
C145 C146 O34 B9 2.0(4) . . . . ?
C223 C224 O35 B9 -174.5(5) . . . . ?
C225 C224 O35 B9 3.4(5) . . . . ?
C226 C225 O36 B9 175.6(5) . . . . ?
C224 C225 O36 B9 -5.1(5) . . . . ?
C173 C174 O37 B10 -177.1(6) . . . . ?
C175 C174 O37 B10 -1.1(6) . . . . ?
C176 C175 O38 B10 178.2(6) . . . . ?
C174 C175 O38 B10 -3.3(6) . . . . ?
C200 C183 O39 B10 175.7(5) . . . . ?
C184 C183 O39 B10 -4.1(5) . . . . ?
C185 C184 O40 B10 -174.9(5) . . . . ?
C183 C184 O40 B10 1.4(5) . . . . ?
C188 C189 O41 B11 -177.9(4) . . . . ?
C190 C189 O41 B11 3.4(5) . . . . ?
C191 C190 O42 B11 175.8(4) . . . . ?
C189 C190 O42 B11 -3.3(4) . . . . ?
C201 C202 O43 B11 -168.5(4) . . . . ?
C203 C202 O43 B11 9.0(4) . . . . ?
C204 C203 O44 B11 171.2(4) . . . . ?
C202 C203 O44 B11 -8.7(4) . . . . ?
C194 C195 O45 B12 178.4(5) . . . . ?
C196 C195 O45 B12 -2.7(5) . . . . ?
C197 C196 O46 B12 178.8(5) . . . . ?
C195 C196 O46 B12 0.7(6) . . . . ?
C235 C234 O47 B12 -3.4(5) . . . . ?
C233 C234 O47 B12 176.9(5) . . . . ?
C234 C235 O48 B12 -0.6(5) . . . . ?
C236 C235 O48 B12 -179.6(5) . . . . ?
C134 O26 B7 O25 -1.3(6) . . . . ?
C134 O26 B7 O28 120.0(5) . . . . ?
C134 O26 B7 O27 -122.1(5) . . . . ?
C133 O25 B7 O26 -0.5(6) . . . . ?
C133 O25 B7 O28 -124.6(6) . . . . ?
C133 O25 B7 O27 122.2(5) . . . . ?
C153 O28 B7 O26 128.6(6) . . . . ?
C153 O28 B7 O25 -112.4(6) . . . . ?
C153 O28 B7 O27 5.2(7) . . . . ?
C152 O27 B7 O26 -130.9(5) . . . . ?
C152 O27 B7 O25 110.8(5) . . . . ?
C152 O27 B7 O28 -6.7(7) . . . . ?
C257 O32 B8 O30 129.1(6) . . . . ?
C257 O32 B8 O31 6.4(7) . . . . ?
C257 O32 B8 O29 -110.1(7) . . . . ?
C140 O30 B8 O32 127.2(6) . . . . ?
C140 O30 B8 O31 -114.3(6) . . . . ?
C140 O30 B8 O29 2.3(7) . . . . ?
C256 O31 B8 O32 -6.4(7) . . . . ?
C256 O31 B8 O30 -131.2(5) . . . . ?
C256 O31 B8 O29 113.6(5) . . . . ?
C139 O29 B8 O32 -128.4(6) . . . . ?
C139 O29 B8 O30 -2.2(7) . . . . ?
C139 O29 B8 O31 117.2(5) . . . . ?
C146 O34 B9 O33 -4.2(4) . . . . ?
C146 O34 B9 O35 -128.9(4) . . . . ?
C146 O34 B9 O36 114.8(4) . . . . ?
C145 O33 B9 O34 4.9(4) . . . . ?
C145 O33 B9 O35 131.1(4) . . . . ?
C145 O33 B9 O36 -115.6(4) . . . . ?
C224 O35 B9 O34 -127.4(4) . . . . ?
C224 O35 B9 O33 111.1(4) . . . . ?
C224 O35 B9 O36 -6.1(5) . . . . ?
C225 O36 B9 O34 130.2(4) . . . . ?
C225 O36 B9 O33 -112.6(4) . . . . ?
C225 O36 B9 O35 6.8(5) . . . . ?
C175 O38 B10 O40 124.7(5) . . . . ?
C175 O38 B10 O37 2.5(6) . . . . ?
C175 O38 B10 O39 -118.8(5) . . . . ?
C184 O40 B10 O38 116.4(4) . . . . ?
C184 O40 B10 O37 -125.4(4) . . . . ?
C184 O40 B10 O39 -3.7(5) . . . . ?
C174 O37 B10 O38 -0.8(6) . . . . ?
C174 O37 B10 O40 -123.7(5) . . . . ?
C174 O37 B10 O39 119.3(5) . . . . ?
C183 O39 B10 O38 -117.0(5) . . . . ?
C183 O39 B10 O40 4.7(5) . . . . ?
C183 O39 B10 O37 126.2(5) . . . . ?
C189 O41 B11 O44 -127.6(4) . . . . ?
C189 O41 B11 O43 116.3(4) . . . . ?
C189 O41 B11 O42 -5.2(4) . . . . ?
C203 O44 B11 O41 -107.8(4) . . . . ?
C203 O44 B11 O43 13.4(4) . . . . ?
C203 O44 B11 O42 133.9(4) . . . . ?
C202 O43 B11 O41 108.1(4) . . . . ?
C202 O43 B11 O44 -13.6(4) . . . . ?
C202 O43 B11 O42 -134.3(3) . . . . ?
C190 O42 B11 O41 5.1(4) . . . . ?
C190 O42 B11 O44 128.0(4) . . . . ?
C190 O42 B11 O43 -116.5(4) . . . . ?
C234 O47 B12 O48 3.0(5) . . . . ?
C234 O47 B12 O46 -118.2(4) . . . . ?
C234 O47 B12 O45 124.5(4) . . . . ?
C235 O48 B12 O47 -1.5(5) . . . . ?
C235 O48 B12 O46 120.1(5) . . . . ?
C235 O48 B12 O45 -123.7(5) . . . . ?
C196 O46 B12 O47 -124.2(4) . . . . ?
C196 O46 B12 O48 118.3(5) . . . . ?
C196 O46 B12 O45 -2.2(6) . . . . ?
C195 O45 B12 O47 124.6(4) . . . . ?
C195 O45 B12 O48 -117.6(4) . . . . ?
C195 O45 B12 O46 3.0(6) . . . . ?
N1 C265 C266 C267 -159.3(9) . . . . ?
C265 C266 C267 C268 -168.8(9) . . . . ?
N1 C269 C270 C271 163.2(8) . . . . ?
C269 C270 C271 C272 -72.7(10) . . . . ?
N1 C273 C274 C275 172.7(9) . . . . ?
C273 C274 C275 C276 -176.5(13) . . . . ?
N1 C277 C278 C279 -170.3(7) . . . . ?
C277 C278 C279 C280 161.3(11) . . . . ?
C266 C265 N1 C269 53.9(10) . . . . ?
C266 C265 N1 C273 176.2(7) . . . . ?
C266 C265 N1 C277 -62.4(9) . . . . ?
C270 C269 N1 C265 53.6(10) . . . . ?
C270 C269 N1 C273 -65.6(8) . . . . ?
C270 C269 N1 C277 172.2(7) . . . . ?
C274 C273 N1 C265 170.7(10) . . . . ?
C274 C273 N1 C269 -63.5(10) . . . . ?
C274 C273 N1 C277 52.9(13) . . . . ?
C278 C277 N1 C265 -68.9(9) . . . . ?
C278 C277 N1 C269 167.2(8) . . . . ?
C278 C277 N1 C273 47.0(11) . . . . ?
N2 C281 C282 C283 -171.4(6) . . . . ?
C281 C282 C283 C284 -177.3(7) . . . . ?
N2 C285 C286 C287 174.7(6) . . . . ?
C285 C286 C287 C288 178.3(10) . . . . ?
N2 C289 C290 C291 -169.8(5) . . . . ?
C289 C290 C291 C292 -178.7(5) . . . . ?
N2 C293 C294 C295 172.3(6) . . . . ?
C293 C294 C295 C296 172.8(8) . . . . ?
C286 C285 N2 C289 58.5(6) . . . . ?
C286 C285 N2 C281 -60.1(6) . . . . ?
C286 C285 N2 C293 179.1(5) . . . . ?
C290 C289 N2 C285 58.6(6) . . . . ?
C290 C289 N2 C281 -179.4(5) . . . . ?
C290 C289 N2 C293 -58.9(6) . . . . ?
C282 C281 N2 C285 -57.5(6) . . . . ?
C282 C281 N2 C289 -179.3(5) . . . . ?
C282 C281 N2 C293 60.2(6) . . . . ?
C294 C293 N2 C285 175.2(5) . . . . ?
C294 C293 N2 C289 -63.8(6) . . . . ?
C294 C293 N2 C281 53.8(7) . . . . ?
N3 C297 C298 C299 152.4(6) . . . . ?
C297 C298 C299 C300 -173.7(8) . . . . ?
N3 C301 C302 C303 -177.0(6) . . . . ?
C301 C302 C303 C304 -176.3(8) . . . . ?
N3 C305 C306 C307 -174.6(6) . . . . ?
C305 C306 C307 C308 -167.1(8) . . . . ?
N3 C309 C310 C311 -177.2(6) . . . . ?
C309 C310 C311 C312 169.6(7) . . . . ?
C302 C301 N3 C309 -64.7(8) . . . . ?
C302 C301 N3 C297 60.6(8) . . . . ?
C302 C301 N3 C305 179.9(6) . . . . ?
C310 C309 N3 C301 -161.2(7) . . . . ?
C310 C309 N3 C297 63.6(8) . . . . ?
C310 C309 N3 C305 -47.6(8) . . . . ?
C298 C297 N3 C301 51.3(9) . . . . ?
C298 C297 N3 C309 179.6(5) . . . . ?
C298 C297 N3 C305 -67.6(6) . . . . ?
C306 C305 N3 C301 58.4(7) . . . . ?
C306 C305 N3 C309 -60.0(7) . . . . ?
C306 C305 N3 C297 -170.8(6) . . . . ?
N4 C313 C314 C315 176.7(6) . . . . ?
C313 C314 C315 C316 173.9(7) . . . . ?
N4 C317 C318 C319 -174.0(10) . . . . ?
C317 C318 C319 C320 -160.0(14) . . . . ?
N4 C321 C322 C323 -174.8(6) . . . . ?
C321 C322 C323 C324 176.0(7) . . . . ?
N4 C325 C326 C327 172.8(6) . . . . ?
C325 C326 C327 C328 175.3(7) . . . . ?
C318 C317 N4 C313 -58.5(9) . . . . ?
C318 C317 N4 C321 59.9(10) . . . . ?
C318 C317 N4 C325 -176.7(8) . . . . ?
C314 C313 N4 C317 -57.4(8) . . . . ?
C314 C313 N4 C321 179.8(6) . . . . ?
C314 C313 N4 C325 60.0(7) . . . . ?
C322 C321 N4 C317 60.3(9) . . . . ?
C322 C321 N4 C313 179.3(7) . . . . ?
C322 C321 N4 C325 -61.8(8) . . . . ?
C326 C325 N4 C317 177.5(6) . . . . ?
C326 C325 N4 C313 60.2(7) . . . . ?
C326 C325 N4 C321 -57.1(8) . . . . ?
N5 C329 C330 C331 -167.9(8) . . . . ?
C329 C330 C331 C332 -169.3(9) . . . . ?
N5 C333 C334 C335 -174.1(8) . . . . ?
C333 C334 C335 C336 175.6(11) . . . . ?
N5 C337 C338 C339 174.8(7) . . . . ?
C337 C338 C339 C340 179.4(8) . . . . ?
N5 C341 C342 C343 -174.3(7) . . . . ?
C341 C342 C343 C344 -176.9(8) . . . . ?
C334 C333 N5 C337 -59.8(9) . . . . ?
C334 C333 N5 C341 178.5(7) . . . . ?
C334 C333 N5 C329 60.0(9) . . . . ?
C338 C337 N5 C333 -61.5(9) . . . . ?
C338 C337 N5 C341 57.4(9) . . . . ?
C338 C337 N5 C329 177.4(7) . . . . ?
C342 C341 N5 C333 -176.7(7) . . . . ?
C342 C341 N5 C337 61.4(9) . . . . ?
C342 C341 N5 C329 -57.7(8) . . . . ?
C330 C329 N5 C333 61.2(9) . . . . ?
C330 C329 N5 C337 -176.8(7) . . . . ?
C330 C329 N5 C341 -55.5(9) . . . . ?
N6 C345 C346 C347 174.2(12) . . . . ?
C345 C346 C347 C348 172.1(16) . . . . ?
N6 C349 C350 C351 -175.3(9) . . . . ?
C349 C350 C351 C352 177.1(11) . . . . ?
N6 C353 C354 C355 -167.5(7) . . . . ?
C353 C354 C355 C356 -169.7(7) . . . . ?
N6 C357 C358 C359 172.8(9) . . . . ?
C357 C358 C359 C360 172.5(14) . . . . ?
C346 C345 N6 C353 -60.9(11) . . . . ?
C346 C345 N6 C357 174.2(9) . . . . ?
C346 C345 N6 C349 57.2(12) . . . . ?
C354 C353 N6 C345 -164.9(7) . . . . ?
C354 C353 N6 C357 -41.7(10) . . . . ?
C354 C353 N6 C349 74.8(9) . . . . ?
C358 C357 N6 C345 58.1(10) . . . . ?
C358 C357 N6 C353 -65.2(9) . . . . ?
C358 C357 N6 C349 177.8(7) . . . . ?
C350 C349 N6 C345 48.8(12) . . . . ?
C350 C349 N6 C353 168.7(9) . . . . ?
C350 C349 N6 C357 -70.5(10) . . . . ?
N7 C361 C362 C363 170.0(15) . . . . ?
C361 C362 C363 C364 -101(3) . . . . ?
N7 C365 C366 C367 156.9(17) . . . . ?
C365 C366 C367 C368 132(2) . . . . ?
N7 C369 C370 C371 173.4(16) . . . . ?
C369 C370 C371 C372 -161(2) . . . . ?
N7 C373 C374 C375 -172.0(16) . . . . ?
C373 C374 C375 C376 -174.3(18) . . . . ?
C362 C361 N7 C373 -44.2(19) . . . . ?
C362 C361 N7 C369 75.9(17) . . . . ?
C362 C361 N7 C365 -167.3(14) . . . . ?
C374 C373 N7 C361 -59.3(17) . . . . ?
C374 C373 N7 C369 -173.0(13) . . . . ?
C374 C373 N7 C365 64.8(18) . . . . ?
C370 C369 N7 C361 167.9(14) . . . . ?
C370 C369 N7 C373 -69.3(16) . . . . ?
C370 C369 N7 C365 51.4(17) . . . . ?
C366 C365 N7 C361 -70.8(19) . . . . ?
C366 C365 N7 C373 162.1(16) . . . . ?
C366 C365 N7 C369 39.3(19) . . . . ?
N8 C377 C378 C379 -171.9(18) . . . . ?
C377 C378 C379 C380 -38(4) . . . . ?
N8 C381 C382 C383 166(2) . . . . ?
C381 C382 C383 C384 176(2) . . . . ?
N8 C385 C386 C387 -167.8(13) . . . . ?
C385 C386 C387 C388 172.3(16) . . . . ?
N8 C389 C390 C391 -169.2(13) . . . . ?
C389 C390 C391 C392 -175.1(16) . . . . ?
C390 C389 N8 C381 64.3(19) . . . . ?
C390 C389 N8 C377 -62.4(18) . . . . ?
C390 C389 N8 C385 -175.2(14) . . . . ?
C382 C381 N8 C389 167.5(18) . . . . ?
C382 C381 N8 C377 -63(2) . . . . ?
C382 C381 N8 C385 51(3) . . . . ?
C378 C377 N8 C389 -37(3) . . . . ?
C378 C377 N8 C381 -165(2) . . . . ?
C378 C377 N8 C385 76(3) . . . . ?
C386 C385 N8 C389 -62(2) . . . . ?
C386 C385 N8 C381 60(2) . . . . ?
C386 C385 N8 C377 177.4(18) . . . . ?
N9 C393 C394 C395 178.8(5) . . . . ?
C393 C394 C395 C396 -177.0(6) . . . . ?
N9 C397 C398 C399 -171.6(4) . . . . ?
C397 C398 C399 C400 -175.9(6) . . . . ?
N9 C401 C402 C403 180.0(6) . . . . ?
C401 C402 C403 C404 -176.9(7) . . . . ?
N9 C405 C406 C407 163.6(6) . . . . ?
C405 C406 C407 C408 169.3(8) . . . . ?
C398 C397 N9 C393 -58.2(5) . . . . ?
C398 C397 N9 C401 61.8(5) . . . . ?
C398 C397 N9 C405 -178.3(4) . . . . ?
C394 C393 N9 C397 -60.0(6) . . . . ?
C394 C393 N9 C401 177.9(4) . . . . ?
C394 C393 N9 C405 59.6(6) . . . . ?
C402 C401 N9 C397 56.6(6) . . . . ?
C402 C401 N9 C393 177.8(5) . . . . ?
C402 C401 N9 C405 -63.4(7) . . . . ?
C406 C405 N9 C397 174.7(5) . . . . ?
C406 C405 N9 C393 54.1(6) . . . . ?
C406 C405 N9 C401 -63.7(6) . . . . ?
N10 C409 C410 C411 -178(3) . . . . ?
C409 C410 C411 C412 117(3) . . . . ?
N10 C413 C414 C415 -166(2) . . . . ?
C413 C414 C415 C416 -175(2) . . . . ?
N10 C417 C418 C419 166(2) . . . . ?
C417 C418 C419 C420 103(3) . . . . ?
N10 C421 C422 C423 166(2) . . . . ?
C421 C422 C423 C424 -150(3) . . . . ?
C414 C413 N10 C421 -101(3) . . . . ?
C414 C413 N10 C409 27(4) . . . . ?
C414 C413 N10 C417 143(2) . . . . ?
C422 C421 N10 C413 -82(3) . . . . ?
C422 C421 N10 C409 157(2) . . . . ?
C422 C421 N10 C417 35(3) . . . . ?
C410 C409 N10 C413 178(3) . . . . ?
C410 C409 N10 C421 -59(4) . . . . ?
C410 C409 N10 C417 62(3) . . . . ?
C418 C417 N10 C413 36(3) . . . . ?
C418 C417 N10 C421 -81(3) . . . . ?
C418 C417 N10 C409 151(2) . . . . ?
N11 C425 C426 C427 -172(2) . . . . ?
C425 C426 C427 C428 -97(3) . . . . ?
N11 C429 C430 C431 -163(3) . . . . ?
C429 C430 C431 C432 -139(3) . . . . ?
N11 C433 C434 C435 125(3) . . . . ?
C433 C434 C435 C436 167(3) . . . . ?
N11 C437 C438 C439 162(3) . . . . ?
C437 C438 C439 C440 177(3) . . . . ?
C426 C425 N11 C437 59(4) . . . . ?
C426 C425 N11 C433 -64(3) . . . . ?
C426 C425 N11 C429 -172(3) . . . . ?
C438 C437 N11 C425 50(4) . . . . ?
C438 C437 N11 C433 178(3) . . . . ?
C438 C437 N11 C429 -74(4) . . . . ?
C434 C433 N11 C425 177(2) . . . . ?
C434 C433 N11 C437 49(3) . . . . ?
C434 C433 N11 C429 -71(3) . . . . ?
C430 C429 N11 C425 97(3) . . . . ?
C430 C429 N11 C437 -134(3) . . . . ?
C430 C429 N11 C433 -22(3) . . . . ?
N12 C441 C442 C443 -171.6(19) . . . . ?
C441 C442 C443 C444 -132(3) . . . . ?
N12 C445 C446 C447 166.2(18) . . . . ?
C445 C446 C447 C448 112(3) . . . . ?
N12 C449 C450 C451 -165(2) . . . . ?
C449 C450 C451 C452 -144(2) . . . . ?
N12 C453 C454 C455 -162(3) . . . . ?
C453 C454 C455 C456 -176(3) . . . . ?
C442 C441 N12 C449 39(3) . . . . ?
C442 C441 N12 C453 161(3) . . . . ?
C442 C441 N12 C445 -77(3) . . . . ?
C450 C449 N12 C441 83(3) . . . . ?
C450 C449 N12 C453 -40(3) . . . . ?
C450 C449 N12 C445 -160(2) . . . . ?
C454 C453 N12 C441 89(3) . . . . ?
C454 C453 N12 C449 -145(3) . . . . ?
C454 C453 N12 C445 -30(4) . . . . ?
C446 C445 N12 C441 -174.1(19) . . . . ?
C446 C445 N12 C449 64(2) . . . . ?
C446 C445 N12 C453 -53(3) . . . . ?
O49 C457 N13 C459 -175.6(12) . . . . ?
O49 C457 N13 C458 -4(2) . . . . ?
O50 C460 N14 C462 -2.9(13) . . . . ?
O50 C460 N14 C461 -178.4(10) . . . . ?
O51 C463 N15 C465 4.5(17) . . . . ?
O51 C463 N15 C464 176.5(11) . . . . ?
