#------------------------------------------------------------------------------
#$Date: 2019-06-13 10:05:14 +0300 (Thu, 13 Jun 2019) $
#$Revision: 215914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551385.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_1551385
loop_
_publ_author_name
'Nagula Chandramouli'
'Yann Ferrand'
'Guillaume Lautrette'
'Brice Kauffmann'
'Cameron David Mackereth'
'Michel Laguerre'
'Didier Dubreuil'
'Ivan Huc'
_publ_section_title
;
 Iterative design of a helically folded aromatic oligoamide sequence for
 the selective encapsulation of fructose
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              334
_journal_page_last               341
_journal_paper_doi               10.1038/nchem.2195
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C206 H210 N40 O40'
_chemical_formula_weight         3886.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 101.9260(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   24.4430(6)
_cell_length_b                   21.3714(5)
_cell_length_c                   46.5745(10)
_cell_measurement_reflns_used    879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.513
_cell_measurement_theta_min      2.386
_cell_volume                     23804.5(10)
_computing_cell_refinement       'CrystalClear 1.36'
_computing_data_collection       'CrystalClear 1.36'
_computing_data_reduction        'CrystalClear 1.36'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            119248
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.513
_diffrn_reflns_theta_min         2.386
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       needle
_exptl_crystal_F_000             8184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.470
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2533
_refine_ls_number_reflns         39610
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.2254
_refine_ls_R_factor_gt           0.1677
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.008
_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          0.4601
_refine_ls_wR_factor_ref         0.5103
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16630
_reflns_number_total             39610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2195-s4.cif
_cod_data_source_block           mannose
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1551385
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.1767(3) 0.2788(3) 0.04274(14) 0.176(2) Uani 1 1 d . . . . .
N1 N -0.1532(3) 0.3198(4) 0.05967(16) 0.1443(19) Uani 1 1 d . . . . .
C1 C -0.2233(6) 0.3811(6) 0.0681(4) 0.245(7) Uani 1 1 d . . . . .
H1 H -0.2299 0.3897 0.0481 0.294 Uiso 1 1 calc R U . . .
O2 O -0.1060(2) 0.3355(2) 0.06120(9) 0.1439(15) Uani 1 1 d . . . . .
C2 C -0.1832(3) 0.3455(5) 0.0808(3) 0.160(3) Uani 1 1 d . . . . .
O3 O -0.2126(5) 0.3628(4) 0.1753(3) 0.277(5) Uani 1 1 d . . . . .
C3 C -0.1670(4) 0.3292(4) 0.1093(2) 0.152(2) Uani 1 1 d . . . . .
O4 O -0.0555(2) 0.1931(3) 0.17298(11) 0.1656(18) Uani 1 1 d . . . . .
N4 N -0.1221(3) 0.2907(3) 0.11733(13) 0.1372(18) Uani 1 1 d . . . . .
O5 O 0.1774(2) 0.1814(3) 0.08474(15) 0.183(2) Uani 1 1 d . . . . .
C5 C -0.1093(3) 0.2761(4) 0.1449(2) 0.147(2) Uani 1 1 d . . . . .
O6 O 0.05545(18) 0.3662(2) 0.03616(9) 0.1346(13) Uani 1 1 d . . . . .
C6 C -0.1383(4) 0.2931(5) 0.16676(19) 0.168(3) Uani 1 1 d . . . . .
H6 H -0.1292 0.2772 0.1857 0.201 Uiso 1 1 calc R U . . .
O7 O -0.1724(2) 0.5586(3) 0.08990(10) 0.1633(18) Uani 1 1 d . . . . .
C7 C -0.1802(7) 0.3343(7) 0.1582(4) 0.231(6) Uani 1 1 d . . . . .
O8 O -0.0850(2) 0.4291(2) 0.17980(10) 0.1573(18) Uani 1 1 d . . . . .
C8 C -0.1997(5) 0.3516(5) 0.1280(4) 0.210(5) Uani 1 1 d . . . . .
O9 O 0.1481(2) 0.1679(3) 0.23343(14) 0.177(2) Uani 1 1 d . . . . .
C9 C -0.2482(6) 0.3939(7) 0.1140(5) 0.272(8) Uani 1 1 d . . . . .
H9 H -0.2719 0.4108 0.1252 0.326 Uiso 1 1 calc R U . . .
C10 C -0.2560(7) 0.4058(8) 0.0861(5) 0.281(9) Uani 1 1 d . . . . .
H10 H -0.2851 0.4325 0.0779 0.337 Uiso 1 1 calc R U . . .
O10 O 0.3340(3) 0.0846(6) 0.2185(3) 0.435(8) Uani 1 1 d . U . . .
N11 N 0.2771(3) 0.2440(4) 0.1481(2) 0.174(2) Uani 1 1 d . . . . .
O11 O 0.3976(3) 0.2290(4) 0.09581(19) 0.237(3) Uani 1 1 d . . . . .
C11 C -0.0601(3) 0.2307(4) 0.15276(15) 0.138(2) Uani 1 1 d . . . . .
N12 N -0.0228(2) 0.2381(3) 0.13512(11) 0.1321(16) Uani 1 1 d . . . . .
H12 H -0.0314 0.2661 0.1217 0.158 Uiso 1 1 calc R U . . .
O12 O 0.3869(3) 0.3411(4) -0.00158(19) 0.233(3) Uani 1 1 d . U . . .
C13 C 0.0270(3) 0.2073(4) 0.13553(15) 0.130(2) Uani 1 1 d . . . . .
O13 O 0.19120(19) 0.5789(2) -0.01072(12) 0.1464(15) Uani 1 1 d . . . . .
C14 C 0.0586(3) 0.2276(3) 0.11454(15) 0.129(2) Uani 1 1 d . . . . .
O14 O 0.0305(2) 0.7237(3) 0.01021(11) 0.1543(16) Uani 1 1 d . . . . .
N15 N 0.0395(2) 0.2786(3) 0.09813(11) 0.1216(15) Uani 1 1 d . . . . .
O15 O -0.0474(3) 0.6652(3) 0.09835(10) 0.184(2) Uani 1 1 d . . . . .
C16 C 0.0678(2) 0.2976(3) 0.07824(14) 0.1153(17) Uani 1 1 d . . . . .
O16 O 0.0628(2) 0.5301(3) 0.14158(11) 0.1416(15) Uani 1 1 d . . . . .
C17 C 0.1140(3) 0.2667(4) 0.07224(16) 0.133(2) Uani 1 1 d . . . . .
H17 H 0.1314 0.2809 0.0575 0.159 Uiso 1 1 calc R U . . .
O17 O -0.0883(4) 0.6194(4) 0.17353(13) 0.226(3) Uani 1 1 d . . . . .
C18 C 0.1336(3) 0.2148(4) 0.08855(18) 0.141(2) Uani 1 1 d . . . . .
O18 O 0.3296(2) 0.2071(4) 0.27720(13) 0.196(2) Uani 1 1 d . . . . .
C19 C 0.1072(3) 0.1963(4) 0.11127(18) 0.135(2) Uani 1 1 d . . . . .
O19 O 0.3014(2) 0.3738(3) 0.21014(11) 0.1538(17) Uani 1 1 d . . . . .
C20 C 0.1250(3) 0.1451(4) 0.1303(2) 0.156(3) Uani 1 1 d . . . . .
H20 H 0.1573 0.1233 0.1289 0.187 Uiso 1 1 calc R U . . .
O20 O 0.4359(3) 0.2558(4) 0.22714(19) 0.284(5) Uani 1 1 d . . . . .
C21 C 0.0947(4) 0.1278(4) 0.15055(19) 0.160(3) Uani 1 1 d . . . . .
H21 H 0.1078 0.0946 0.1630 0.192 Uiso 1 1 calc R U . . .
O21 O 0.5418(3) 0.2931(5) 0.1480(2) 0.305(6) Uani 1 1 d . . . . .
C22 C 0.0450(4) 0.1570(4) 0.15367(17) 0.148(2) Uani 1 1 d . . . . .
H22 H 0.0249 0.1432 0.1674 0.178 Uiso 1 1 calc R U . . .
O22 O 0.4531(2) 0.4419(3) 0.06574(14) 0.187(2) Uani 1 1 d . . . . .
C23 C 0.0447(3) 0.3540(4) 0.06029(15) 0.1234(19) Uani 1 1 d . . . . .
O23 O 0.3282(2) 0.6968(3) -0.01104(11) 0.1601(17) Uani 1 1 d . . . . .
N24 N 0.0148(2) 0.3905(3) 0.07423(10) 0.1191(14) Uani 1 1 d . . . . .
H24 H 0.0172 0.3807 0.0924 0.143 Uiso 1 1 calc R U . . .
O24 O 0.1756(2) 0.7802(3) 0.03745(10) 0.1434(15) Uani 1 1 d . . . . .
C25 C -0.0205(2) 0.4429(3) 0.06486(13) 0.1148(17) Uani 1 1 d . . . . .
O25 O 0.0057(3) 0.8706(3) 0.12963(11) 0.178(2) Uani 1 1 d . . . . .
C26 C -0.0525(3) 0.4608(3) 0.08548(14) 0.1208(18) Uani 1 1 d . . . . .
O26 O 0.0188(4) 0.7147(4) 0.21214(18) 0.285(5) Uani 1 1 d . . . . .
N27 N -0.0397(2) 0.4341(3) 0.11237(11) 0.1249(15) Uani 1 1 d . . . . .
O27 O 0.2380(3) 0.4754(3) 0.30605(13) 0.184(2) Uani 1 1 d . . . . .
C28 C -0.0711(3) 0.4522(3) 0.13206(13) 0.1234(19) Uani 1 1 d . . . . .
O28 O 0.4129(3) 0.3446(4) 0.30683(16) 0.228(3) Uani 1 1 d . U . . .
C29 C -0.1130(3) 0.4932(4) 0.12603(16) 0.147(2) Uani 1 1 d . . . . .
H29 H -0.1329 0.5031 0.1404 0.176 Uiso 1 1 calc R U . . .
O29 O 0.4205(4) 0.5754(6) 0.1821(2) 0.298(6) Uani 1 1 d . . . . .
C30 C -0.1274(4) 0.5212(4) 0.09901(16) 0.145(2) Uani 1 1 d . . . . .
O30 O 0.3025(5) 0.7585(4) 0.1309(2) 0.287(6) Uani 1 1 d . . . . .
C31 C -0.0951(3) 0.5060(3) 0.07762(14) 0.131(2) Uani 1 1 d . . . . .
O31 O 0.1918(9) 0.7258(5) 0.2748(2) 0.323(9) Uani 1 1 d . . . . .
C32 C -0.1009(3) 0.5356(3) 0.05007(14) 0.131(2) Uani 1 1 d . . . . .
H32 H -0.1283 0.5661 0.0447 0.157 Uiso 1 1 calc R U . . .
O32 O 0.2388(4) 0.5987(5) 0.36976(18) 0.275(6) Uani 1 1 d D . . . .
C33 C -0.0677(3) 0.5207(3) 0.03148(13) 0.129(2) Uani 1 1 d . . . . .
H33 H -0.0703 0.5429 0.0141 0.155 Uiso 1 1 calc R U . . .
O33 O 0.4538(3) 0.5712(5) 0.2927(3) 0.259(4) Uani 1 1 d D U . . .
C34 C -0.0273(3) 0.4696(4) 0.03849(15) 0.135(2) Uani 1 1 d . . . . .
H34 H -0.0069 0.4560 0.0249 0.162 Uiso 1 1 calc R U . . .
O34 O 0.4055(6) 0.6633(7) 0.2898(4) 0.377(8) Uani 1 1 d D U . . .
C35 C -0.0547(4) 0.4225(3) 0.16231(16) 0.137(2) Uani 1 1 d . . . . .
N36 N -0.0064(3) 0.3906(3) 0.16685(11) 0.1323(16) Uani 1 1 d . . . . .
H36 H 0.0145 0.3970 0.1544 0.159 Uiso 1 1 calc R U . . .
C37 C 0.0146(4) 0.3470(4) 0.18998(15) 0.142(2) Uani 1 1 d . . . . .
N38 N 0.0616(3) 0.3188(3) 0.18698(11) 0.1289(16) Uani 1 1 d . . . . .
C39 C 0.0812(4) 0.2769(4) 0.20554(17) 0.138(2) Uani 1 1 d . . . . .
C40 C 0.0555(4) 0.2552(4) 0.22894(17) 0.149(3) Uani 1 1 d . . . . .
H40 H 0.0699 0.2223 0.2413 0.179 Uiso 1 1 calc R U . . .
C41 C 0.0091(5) 0.2866(4) 0.23141(17) 0.165(3) Uani 1 1 d . . . . .
H41 H -0.0084 0.2767 0.2468 0.198 Uiso 1 1 calc R U . . .
C42 C -0.0139(4) 0.3335(4) 0.21188(14) 0.151(2) Uani 1 1 d . . . . .
H42 H -0.0465 0.3544 0.2135 0.181 Uiso 1 1 calc R U . . .
N43 N 0.1302(3) 0.2524(3) 0.20291(13) 0.153(2) Uani 1 1 d . . . . .
H43 H 0.1464 0.2733 0.1913 0.184 Uiso 1 1 calc R U . . .
C44 C 0.1603(4) 0.2009(5) 0.2149(2) 0.157(3) Uani 1 1 d . . . . .
C45 C 0.2133(4) 0.1895(5) 0.2030(2) 0.174(3) Uani 1 1 d . . . . .
N46 N 0.2237(3) 0.2223(3) 0.18081(17) 0.165(2) Uani 1 1 d . . . . .
C47 C 0.2697(4) 0.2093(5) 0.1718(2) 0.178(4) Uani 1 1 d . . . . .
C49 C 0.3223(5) 0.2341(5) 0.1384(3) 0.199(4) Uani 1 1 d . . . . .
C50 C 0.3643(4) 0.1926(8) 0.1504(4) 0.306(9) Uani 1 1 d . . . . .
H50 H 0.3979 0.1910 0.1440 0.367 Uiso 1 1 calc R U . . .
C51 C 0.3543(5) 0.1550(7) 0.1715(4) 0.326(10) Uani 1 1 d . . . . .
H51 H 0.3797 0.1232 0.1783 0.391 Uiso 1 1 calc R U . . .
C52 C 0.3074(4) 0.1617(6) 0.1838(3) 0.264(7) Uani 1 1 d . . . . .
C53 C 0.2953(5) 0.1259(8) 0.2078(4) 0.314(10) Uani 1 1 d . . . . .
C54 C 0.2477(5) 0.1383(6) 0.2158(3) 0.259(7) Uani 1 1 d . . . . .
H54 H 0.2364 0.1136 0.2299 0.310 Uiso 1 1 calc R U . . .
N55 N 0.3241(3) 0.2698(4) 0.1129(2) 0.192(3) Uani 1 1 d . . . . .
H55 H 0.2988 0.2982 0.1089 0.231 Uiso 1 1 calc R U . . .
C56 C 0.3564(4) 0.2668(5) 0.0951(3) 0.205(5) Uani 1 1 d . . . . .
C57 C 0.3455(4) 0.3072(5) 0.0672(3) 0.178(3) Uani 1 1 d . . . . .
N58 N 0.3047(3) 0.3466(3) 0.06687(16) 0.154(2) Uani 1 1 d . . . . .
C59 C 0.2919(3) 0.3863(4) 0.04418(19) 0.140(2) Uani 1 1 d . . . . .
N60 N 0.2516(3) 0.4285(3) 0.04554(14) 0.1422(18) Uani 1 1 d . . . . .
C61 C 0.2383(3) 0.4693(4) 0.0232(2) 0.143(2) Uani 1 1 d . . . . .
C62 C 0.2610(3) 0.4693(4) -0.00197(18) 0.162(3) Uani 1 1 d . . . . .
H62 H 0.2500 0.4972 -0.0174 0.195 Uiso 1 1 calc R U . . .
C63 C 0.3017(4) 0.4236(5) -0.0018(2) 0.169(3) Uani 1 1 d . . . . .
H63 H 0.3167 0.4193 -0.0185 0.202 Uiso 1 1 calc R U . . .
C64 C 0.3210(4) 0.3844(4) 0.0214(2) 0.168(3) Uani 1 1 d . . . . .
C65 C 0.3626(4) 0.3390(6) 0.0221(3) 0.202(4) Uani 1 1 d . . . . .
C66 C 0.3789(4) 0.3014(5) 0.0458(3) 0.186(3) Uani 1 1 d . . . . .
H66 H 0.4092 0.2742 0.0479 0.223 Uiso 1 1 calc R U . . .
C6M C 0.1543(3) 0.3891(4) 0.13364(17) 0.139(2) Uani 1 1 d . . . . .
H6M H 0.1551 0.3438 0.1306 0.166 Uiso 1 1 calc R U . . .
N67 N 0.1953(3) 0.5085(3) 0.02622(13) 0.1405(17) Uani 1 1 d . . . . .
H67 H 0.1787 0.4984 0.0401 0.169 Uiso 1 1 calc R U . . .
C68 C 0.1747(3) 0.5603(4) 0.01109(18) 0.134(2) Uani 1 1 d . . . . .
C69 C 0.1288(3) 0.5910(4) 0.02291(19) 0.134(2) Uani 1 1 d . . . . .
N70 N 0.1210(2) 0.5668(3) 0.04787(15) 0.1359(17) Uani 1 1 d . . . . .
C71 C 0.0802(3) 0.5959(4) 0.06005(19) 0.134(2) Uani 1 1 d . . . . .
C72 C 0.0718(3) 0.5716(3) 0.08658(16) 0.130(2) Uani 1 1 d . . . . .
H72 H 0.0927 0.5375 0.0951 0.156 Uiso 1 1 calc R U . . .
C73 C 0.0319(3) 0.5982(4) 0.10038(18) 0.141(2) Uani 1 1 d . . . . .
C74 C -0.0038(3) 0.6453(4) 0.08506(18) 0.143(2) Uani 1 1 d . . . . .
C75 C 0.0062(3) 0.6716(4) 0.05962(18) 0.145(2) Uani 1 1 d . . . . .
H75 H -0.0146 0.7058 0.0512 0.174 Uiso 1 1 calc R U . . .
C76 C 0.0489(3) 0.6457(4) 0.04628(18) 0.135(2) Uani 1 1 d . . . . .
C77 C 0.0615(4) 0.6712(4) 0.02080(19) 0.145(2) Uani 1 1 d . . . . .
C78 C 0.1035(3) 0.6456(4) 0.00935(16) 0.135(2) Uani 1 1 d . . . . .
H78 H 0.1149 0.6634 -0.0067 0.162 Uiso 1 1 calc R U . . .
C79 C 0.0298(4) 0.5701(4) 0.12956(18) 0.140(2) Uani 1 1 d . . . . .
N80 N -0.0074(3) 0.5941(3) 0.14358(16) 0.167(2) Uani 1 1 d . . . . .
H80 H -0.0293 0.6237 0.1358 0.200 Uiso 1 1 calc R U . . .
N81 N -0.0102(3) 0.5700(3) 0.17144(14) 0.172(2) Uani 1 1 d . . . . .
H81 H 0.0150 0.5436 0.1794 0.206 Uiso 1 1 calc R U . . .
C82 C -0.0487(4) 0.5852(5) 0.1860(2) 0.186(4) Uani 1 1 d . . . . .
N84 N -0.0042(3) 0.5182(4) 0.22298(16) 0.177(3) Uani 1 1 d . . . . .
C85 C 0.0018(4) 0.4916(5) 0.24931(18) 0.162(3) Uani 1 1 d . . . . .
C86 C -0.0335(4) 0.5063(5) 0.26820(19) 0.185(3) Uani 1 1 d . . . . .
H86 H -0.0308 0.4851 0.2859 0.222 Uiso 1 1 calc R U . . .
C87 C -0.0735(4) 0.5541(5) 0.26013(19) 0.181(3) Uani 1 1 d . . . . .
H87 H -0.0960 0.5673 0.2728 0.217 Uiso 1 1 calc R U . . .
C88 C -0.0781(4) 0.5802(5) 0.23318(18) 0.195(4) Uani 1 1 d . . . . .
H88 H -0.1049 0.6107 0.2268 0.233 Uiso 1 1 calc R U . . .
C89 C -0.0424(4) 0.5609(5) 0.21518(19) 0.173(3) Uani 1 1 d . . . . .
C90 C 0.0466(4) 0.4448(4) 0.25703(19) 0.151(2) Uani 1 1 d . . . . .
C91 C 0.0884(3) 0.4348(4) 0.24081(14) 0.144(2) Uani 1 1 d . . . . .
H91 H 0.0888 0.4577 0.2239 0.173 Uiso 1 1 calc R U . . .
C92 C 0.1294(3) 0.3896(4) 0.25074(16) 0.140(2) Uani 1 1 d . . . . .
H92 H 0.1595 0.3832 0.2417 0.168 Uiso 1 1 calc R U . . .
C93 C 0.1226(3) 0.3556(4) 0.27463(16) 0.132(2) Uani 1 1 d . . . . .
C4M C 0.1987(3) 0.4748(4) 0.16732(15) 0.140(2) Uani 1 1 d . . . . .
H4M H 0.1627 0.4938 0.1684 0.168 Uiso 1 1 calc R U . . .
N94 N 0.0840(3) 0.3668(3) 0.29063(12) 0.1475(18) Uani 1 1 d . . . . .
N95 N 0.0460(3) 0.4112(4) 0.28128(14) 0.157(2) Uani 1 1 d . . . . .
C96 C 0.1610(3) 0.3011(4) 0.28452(14) 0.131(2) Uani 1 1 d . . . . .
C97 C 0.1463(3) 0.2553(4) 0.30338(16) 0.143(2) Uani 1 1 d . . . . .
H97 H 0.1127 0.2575 0.3097 0.171 Uiso 1 1 calc R U . . .
C98 C 0.1832(3) 0.2075(4) 0.31201(15) 0.147(2) Uani 1 1 d . . . . .
H98 H 0.1750 0.1764 0.3244 0.177 Uiso 1 1 calc R U . . .
C5M C 0.1913(3) 0.4051(4) 0.16295(19) 0.146(2) Uani 1 1 d . . . . .
H5M H 0.2281 0.3863 0.1637 0.175 Uiso 1 1 calc R U . . .
C99 C 0.2314(3) 0.2059(4) 0.30240(17) 0.151(2) Uani 1 1 d . . . . .
H99 H 0.2573 0.1744 0.3087 0.181 Uiso 1 1 calc R U . . .
C100 C 0.2422(3) 0.2508(4) 0.28338(17) 0.134(2) Uani 1 1 d . . . . .
N101 N 0.2085(2) 0.2975(3) 0.27471(12) 0.1304(16) Uani 1 1 d . . . . .
C102 C 0.2908(3) 0.2470(5) 0.27117(18) 0.164(3) Uani 1 1 d . . . . .
N103 N 0.2947(2) 0.2899(3) 0.24958(14) 0.158(2) Uani 1 1 d . . . . .
H103 H 0.2694 0.3184 0.2455 0.190 Uiso 1 1 calc R U . . .
N104 N 0.3364(2) 0.2893(4) 0.23447(17) 0.178(3) Uani 1 1 d . . . . .
H104 H 0.3622 0.2613 0.2380 0.214 Uiso 1 1 calc R U . . .
C105 C 0.3369(4) 0.3340(5) 0.21345(19) 0.163(3) Uani 1 1 d . . . . .
C106 C 0.37424(15) 0.3689(2) 0.17300(10) 0.151(3) Uani 1 1 d G . . . .
H106 H 0.3432 0.3950 0.1694 0.181 Uiso 1 1 calc R U . . .
C107 C 0.38430(19) 0.3305(3) 0.19763(10) 0.186(4) Uani 1 1 d G . . . .
C108 C 0.4308(2) 0.2914(3) 0.20294(12) 0.236(6) Uani 1 1 d G . . . .
C109 C 0.4672(2) 0.2908(3) 0.18362(13) 0.275(8) Uani 1 1 d G . . . .
H109 H 0.4983 0.2646 0.1872 0.331 Uiso 1 1 calc R U . . .
C110 C 0.45711(14) 0.3291(2) 0.15900(10) 0.223(5) Uani 1 1 d G . . . .
C111 C 0.41065(11) 0.36820(16) 0.15369(8) 0.170(3) Uani 1 1 d G . . . .
N112 N 0.40059(15) 0.4066(2) 0.12906(9) 0.152(2) Uani 1 1 d G . . . .
C113 C 0.43699(19) 0.4059(3) 0.10975(9) 0.172(3) Uani 1 1 d G . . . .
C114 C 0.4835(2) 0.3668(3) 0.11506(11) 0.190(4) Uani 1 1 d G . . . .
H114 H 0.5078 0.3664 0.1021 0.228 Uiso 1 1 calc R U . . .
C115 C 0.49352(19) 0.3284(3) 0.13968(13) 0.240(6) Uani 1 1 d G . . . .
C116 C 0.4236(4) 0.4445(4) 0.08340(19) 0.161(3) Uani 1 1 d . . . . .
N117 N 0.3801(3) 0.4827(3) 0.08288(13) 0.1486(19) Uani 1 1 d . . . . .
H117 H 0.3611 0.4767 0.0963 0.178 Uiso 1 1 calc R U . . .
C118 C 0.3620(3) 0.5311(4) 0.06318(16) 0.142(2) Uani 1 1 d . . . . .
N119 N 0.3203(2) 0.5625(3) 0.06913(12) 0.1357(18) Uani 1 1 d . . . . .
C120 C 0.3015(3) 0.6107(4) 0.05243(16) 0.138(2) Uani 1 1 d . . . . .
N121 N 0.2589(2) 0.6447(3) 0.05950(11) 0.1214(15) Uani 1 1 d . . . . .
C122 C 0.2408(3) 0.6954(4) 0.04306(14) 0.1231(18) Uani 1 1 d . . . . .
C123 C 0.2618(3) 0.7156(3) 0.01888(14) 0.134(2) Uani 1 1 d . . . . .
H123 H 0.2475 0.7513 0.0085 0.161 Uiso 1 1 calc R U . . .
C124 C 0.3031(3) 0.6827(4) 0.01081(14) 0.1251(19) Uani 1 1 d . . . . .
C125 C 0.3232(3) 0.6283(4) 0.02666(14) 0.135(2) Uani 1 1 d . . . . .
C126 C 0.3665(3) 0.5906(4) 0.02156(19) 0.165(3) Uani 1 1 d . . . . .
H126 H 0.3822 0.5995 0.0055 0.198 Uiso 1 1 calc R U . . .
C127 C 0.3869(3) 0.5419(4) 0.03871(17) 0.155(3) Uani 1 1 d . . . . .
H127 H 0.4156 0.5168 0.0348 0.186 Uiso 1 1 calc R U . . .
C128 C 0.1943(3) 0.7340(4) 0.05205(17) 0.131(2) Uani 1 1 d . . . . .
N129 N 0.1800(2) 0.7141(2) 0.07723(10) 0.1197(14) Uani 1 1 d . . . . .
H129 H 0.1972 0.6815 0.0854 0.144 Uiso 1 1 calc R U . . .
C130 C 0.1407(3) 0.7410(3) 0.09114(14) 0.1168(17) Uani 1 1 d . . . . .
N131 N 0.1359(2) 0.7144(3) 0.11562(12) 0.1306(16) Uani 1 1 d . . . . .
C132 C 0.0986(3) 0.7402(4) 0.13093(16) 0.137(2) Uani 1 1 d . . . . .
N133 N 0.0940(3) 0.7100(3) 0.15590(15) 0.177(3) Uani 1 1 d . . . . .
C134 C 0.0602(4) 0.7339(5) 0.17175(19) 0.175(3) Uani 1 1 d . . . . .
C135 C 0.0283(4) 0.7877(4) 0.1649(2) 0.174(3) Uani 1 1 d . . . . .
H135 H 0.0053 0.8023 0.1770 0.208 Uiso 1 1 calc R U . . .
C136 C 0.0322(4) 0.8185(5) 0.1394(2) 0.175(3) Uani 1 1 d . . . . .
C137 C 0.0692(3) 0.7929(4) 0.12193(17) 0.151(2) Uani 1 1 d . . . . .
C138 C 0.0744(3) 0.8204(3) 0.09546(16) 0.143(2) Uani 1 1 d . . . . .
H138 H 0.0546 0.8567 0.0889 0.171 Uiso 1 1 calc R U . . .
C139 C 0.1082(3) 0.7939(4) 0.07949(15) 0.136(2) Uani 1 1 d . . . . .
H139 H 0.1103 0.8098 0.0612 0.163 Uiso 1 1 calc R U . . .
C140 C 0.0586(6) 0.7002(5) 0.1992(2) 0.230(6) Uani 1 1 d . . . . .
N141 N 0.0959(4) 0.6561(4) 0.20703(15) 0.194(3) Uani 1 1 d . . . . .
H141 H 0.1134 0.6449 0.1936 0.232 Uiso 1 1 calc R U . . .
C142 C 0.1126(5) 0.6232(5) 0.2346(2) 0.182(4) Uani 1 1 d . . . . .
N143 N 0.1554(4) 0.5857(4) 0.23567(14) 0.162(2) Uani 1 1 d . . . . .
C144 C 0.1730(6) 0.5522(5) 0.2605(2) 0.170(3) Uani 1 1 d . . . . .
C145 C 0.1458(5) 0.5559(5) 0.28413(17) 0.168(3) Uani 1 1 d . . . . .
H145 H 0.1577 0.5317 0.3009 0.202 Uiso 1 1 calc R U . . .
C146 C 0.1012(6) 0.5960(5) 0.2821(2) 0.193(4) Uani 1 1 d . . . . .
H146 H 0.0836 0.6002 0.2979 0.232 Uiso 1 1 calc R U . . .
C147 C 0.0824(5) 0.6298(4) 0.2571(2) 0.212(5) Uani 1 1 d . . . . .
H147 H 0.0513 0.6558 0.2550 0.254 Uiso 1 1 calc R U . . .
N148 N 0.2205(4) 0.5177(4) 0.26015(13) 0.155(2) Uani 1 1 d . . . . .
H148 H 0.2306 0.5165 0.2435 0.186 Uiso 1 1 calc R U . . .
C148 C -0.0427(5) 0.9636(6) 0.1347(2) 0.179(3) Uani 1 1 d . . . . .
H14A H -0.0718 0.9518 0.1178 0.215 Uiso 1 1 calc R U . . .
C149 C 0.2535(6) 0.4854(5) 0.2820(2) 0.176(4) Uani 1 1 d . . . . .
C150 C 0.3086(5) 0.4610(6) 0.2774(3) 0.189(4) Uani 1 1 d . . . . .
N151 N 0.3278(4) 0.4892(4) 0.25582(16) 0.179(3) Uani 1 1 d . . . . .
C152 C 0.3770(5) 0.4694(6) 0.2538(2) 0.194(4) Uani 1 1 d . . . . .
C153 C 0.4031(6) 0.4915(7) 0.2286(3) 0.224(5) Uani 1 1 d . . . . .
C154 C 0.4513(5) 0.4735(9) 0.2245(3) 0.300(10) Uani 1 1 d . . . . .
H154 H 0.4670 0.4934 0.2104 0.360 Uiso 1 1 calc R U . . .
C155 C 0.4807(5) 0.4240(10) 0.2412(4) 0.393(15) Uani 1 1 d . . . . .
H155 H 0.5140 0.4089 0.2371 0.471 Uiso 1 1 calc R U . . .
C156 C 0.4592(5) 0.3990(7) 0.2634(3) 0.246(6) Uani 1 1 d . . . . .
H156 H 0.4794 0.3684 0.2753 0.295 Uiso 1 1 calc R U . . .
C157 C 0.4055(5) 0.4187(7) 0.2692(3) 0.209(4) Uani 1 1 d . . . . .
C158 C 0.3837(5) 0.3943(7) 0.2923(2) 0.217(5) Uani 1 1 d . U . . .
C159 C 0.3326(5) 0.4127(5) 0.2953(2) 0.185(4) Uani 1 1 d . . . . .
H159 H 0.3144 0.3940 0.3088 0.222 Uiso 1 1 calc R U . . .
N160 N 0.3702(4) 0.5458(6) 0.2163(2) 0.239(5) Uani 1 1 d . . . . .
H160 H 0.3397 0.5502 0.2225 0.286 Uiso 1 1 calc R U . . .
C160 C 0.1856(7) 0.6220(10) 0.3771(5) 0.49(3) Uani 1 1 d D . . . .
H16A H 0.1894 0.6672 0.3772 0.584 Uiso 1 1 calc R U . . .
H16B H 0.1572 0.6123 0.3598 0.584 Uiso 1 1 calc R U . . .
C161 C 0.3784(8) 0.5911(11) 0.1968(4) 0.269(9) Uani 1 1 d . . . . .
C162 C 0.3414(10) 0.6406(11) 0.1898(4) 0.260(11) Uani 1 1 d . . . . .
N163 N 0.3115(7) 0.6552(7) 0.2090(3) 0.248(7) Uani 1 1 d . . . . .
C7M C 0.1774(4) 0.4220(5) 0.10983(19) 0.156(2) Uani 1 1 d . . . . .
H7M H 0.1512 0.4153 0.0911 0.187 Uiso 1 1 calc R U . . .
C164 C 0.2740(7) 0.7046(6) 0.2067(4) 0.261(11) Uani 1 1 d . . . . .
C165 C 0.2348(6) 0.7345(13) 0.2236(4) 0.38(2) Uani 1 1 d . . . . .
C166 C 0.1903(7) 0.7675(6) 0.2183(4) 0.256(6) Uani 1 1 d . . . . .
H166 H 0.1628 0.7697 0.2294 0.308 Uiso 1 1 calc R U . . .
C167 C 0.1918(14) 0.8026(8) 0.1899(3) 0.371(16) Uani 1 1 d . . . . .
H167 H 0.1679 0.8366 0.1854 0.445 Uiso 1 1 calc R U . . .
C168 C 0.2231(9) 0.7896(8) 0.1716(4) 0.250(7) Uani 1 1 d . . . . .
H168 H 0.2187 0.8129 0.1544 0.300 Uiso 1 1 calc R U . . .
C169 C 0.2625(12) 0.7430(12) 0.1762(6) 0.311(11) Uani 1 1 d . . . . .
C170 C 0.3062(9) 0.7182(9) 0.1573(4) 0.242(8) Uani 1 1 d . . . . .
C171 C 0.3465(6) 0.6710(8) 0.1614(3) 0.239(6) Uani 1 1 d . . . . .
H171 H 0.3710 0.6607 0.1493 0.287 Uiso 1 1 calc R U . . .
N172 N 0.2586(7) 0.6883(4) 0.2508(3) 0.297(8) Uani 1 1 d . . . . .
H172 H 0.2839 0.6611 0.2494 0.356 Uiso 1 1 calc R U . . .
C173 C 0.2387(12) 0.6926(9) 0.2755(4) 0.299(12) Uani 1 1 d . . . . .
N174 N 0.3136(4) 0.6335(3) 0.29783(12) 0.245(6) Uani 1 1 d G . . . .
C175 C 0.2609(4) 0.6574(3) 0.29835(17) 0.317(13) Uani 1 1 d G . . . .
C176 C 0.2361(4) 0.6448(3) 0.3220(2) 0.251(7) Uani 1 1 d G . . . .
H176 H 0.2009 0.6608 0.3224 0.302 Uiso 1 1 calc R U . . .
C177 C 0.2640(4) 0.6083(4) 0.34520(17) 0.283(10) Uani 1 1 d DG . . . .
C178 C 0.3167(4) 0.5844(3) 0.34468(12) 0.258(9) Uani 1 1 d G . . . .
C179 C 0.3415(3) 0.5970(3) 0.32100(12) 0.323(13) Uani 1 1 d G . . . .
C180 C 0.3942(3) 0.5731(4) 0.3205(2) 0.284(7) Uani 1 1 d DG U . . .
C181 C 0.4220(4) 0.5366(4) 0.3436(3) 0.397(16) Uani 1 1 d G . . . .
H181 H 0.4573 0.5206 0.3433 0.476 Uiso 1 1 calc R U . . .
C182 C 0.3973(5) 0.5241(4) 0.3673(2) 0.324(11) Uani 1 1 d G . . . .
H182 H 0.4159 0.4997 0.3828 0.388 Uiso 1 1 calc R U . . .
C183 C 0.3446(5) 0.5480(3) 0.36784(14) 0.318(11) Uani 1 1 d G . . . .
H183 H 0.3280 0.5395 0.3837 0.382 Uiso 1 1 calc R U . . .
C184 C 0.0463(4) 0.7560(4) -0.01373(18) 0.162(3) Uani 1 1 d . . . . .
H18A H 0.0422 0.7287 -0.0307 0.195 Uiso 1 1 calc R U . . .
H18B H 0.0852 0.7689 -0.0083 0.195 Uiso 1 1 calc R U . . .
C1M C 0.2209(3) 0.5048(4) 0.14206(17) 0.146(2) Uani 1 1 d . . . . .
H1M H 0.2592 0.4911 0.1422 0.175 Uiso 1 1 calc R U . . .
C187 C -0.2051(4) 0.5736(5) 0.11064(17) 0.186(4) Uani 1 1 d . . . . .
H18C H -0.1871 0.6060 0.1239 0.223 Uiso 1 1 calc R U . . .
H18D H -0.2103 0.5370 0.1221 0.223 Uiso 1 1 calc R U . . .
C190 C -0.0222(4) 0.9064(5) 0.14886(18) 0.176(3) Uani 1 1 d . . . . .
H19A H -0.0530 0.8824 0.1534 0.211 Uiso 1 1 calc R U . . .
H19B H 0.0038 0.9154 0.1671 0.211 Uiso 1 1 calc R U . . .
C2M C 0.2170(3) 0.5768(4) 0.14212(17) 0.158(3) Uani 1 1 d . . . . .
H2M1 H 0.1781 0.5891 0.1400 0.190 Uiso 1 1 calc R U . . .
H2M2 H 0.2374 0.5927 0.1608 0.190 Uiso 1 1 calc R U . . .
C192 C -0.2200(8) 0.4273(8) 0.2146(3) 0.290(8) Uani 1 1 d . . . . .
H192 H -0.2603 0.4191 0.2111 0.348 Uiso 1 1 calc R U . . .
C194 C -0.1914(6) 0.3677(6) 0.2036(3) 0.223(5) Uani 1 1 d . . . . .
H19C H -0.1512 0.3731 0.2070 0.268 Uiso 1 1 calc R U . . .
H19D H -0.1995 0.3305 0.2139 0.268 Uiso 1 1 calc R U . . .
C198 C 0.3163(3) 0.7542(5) -0.0263(2) 0.175(3) Uani 1 1 d . . . . .
H19E H 0.3158 0.7881 -0.0124 0.211 Uiso 1 1 calc R U . . .
H19F H 0.2799 0.7522 -0.0394 0.211 Uiso 1 1 calc R U . . .
C203 C 0.0101(5) 0.8112(4) -0.02088(18) 0.195(4) Uani 1 1 d . . . . .
H203 H -0.0290 0.7978 -0.0266 0.234 Uiso 1 1 calc R U . . .
C208 C 0.2032(4) 0.1968(4) 0.0588(3) 0.192(4) Uani 1 1 d . . . . .
H20A H 0.2315 0.2290 0.0641 0.231 Uiso 1 1 calc R U . . .
H20B H 0.1748 0.2122 0.0426 0.231 Uiso 1 1 calc R U . . .
C222 C -0.2565(6) 0.6513(9) 0.0753(4) 0.329(10) Uani 1 1 d . . . . .
H22A H -0.2428 0.6383 0.0583 0.493 Uiso 0.5 1 calc R U P . .
H22B H -0.2298 0.6789 0.0870 0.493 Uiso 0.5 1 calc R U P . .
H22C H -0.2914 0.6727 0.0692 0.493 Uiso 0.5 1 calc R U P . .
H22D H -0.2666 0.6883 0.0847 0.493 Uiso 0.5 1 calc R U P . .
H22E H -0.2796 0.6477 0.0560 0.493 Uiso 0.5 1 calc R U P . .
H22F H -0.2179 0.6538 0.0738 0.493 Uiso 0.5 1 calc R U P . .
C226 C -0.2644(6) 0.5979(6) 0.0922(3) 0.264(8) Uani 1 1 d . . . . .
H226 H -0.2855 0.5647 0.0802 0.317 Uiso 1 1 calc R U . . .
C231 C 0.6407(5) 0.2689(7) 0.1527(4) 0.274(8) Uani 1 1 d . . . . .
H231 H 0.6318 0.2268 0.1588 0.329 Uiso 1 1 calc R U . . .
C232 C 0.0169(7) 0.8549(5) 0.0058(2) 0.299(9) Uani 1 1 d . . . . .
H23A H -0.0097 0.8883 0.0017 0.448 Uiso 0.5 1 calc R U P . .
H23B H 0.0541 0.8719 0.0100 0.448 Uiso 0.5 1 calc R U P . .
H23C H 0.0107 0.8317 0.0225 0.448 Uiso 0.5 1 calc R U P . .
H23D H 0.0465 0.8396 0.0211 0.448 Uiso 0.5 1 calc R U P . .
H23E H -0.0174 0.8561 0.0128 0.448 Uiso 0.5 1 calc R U P . .
H23F H 0.0260 0.8962 0.0003 0.448 Uiso 0.5 1 calc R U P . .
C235 C 0.3926(4) 0.3178(7) 0.3308(2) 0.244(5) Uani 1 1 d . U . . .
H23G H 0.3550 0.3018 0.3238 0.292 Uiso 1 1 calc R U . . .
H23H H 0.3909 0.3498 0.3454 0.292 Uiso 1 1 calc R U . . .
C240 C -0.1991(5) 0.4221(6) 0.2448(3) 0.256(6) Uani 1 1 d . . . . .
H24A H -0.2068 0.3810 0.2512 0.384 Uiso 0.5 1 calc R U P . .
H24B H -0.2167 0.4528 0.2549 0.384 Uiso 0.5 1 calc R U P . .
H24C H -0.1594 0.4290 0.2489 0.384 Uiso 0.5 1 calc R U P . .
H24D H -0.1818 0.4609 0.2521 0.384 Uiso 0.5 1 calc R U P . .
H24E H -0.1719 0.3891 0.2484 0.384 Uiso 0.5 1 calc R U P . .
H24F H -0.2292 0.4128 0.2545 0.384 Uiso 0.5 1 calc R U P . .
C247 C 0.4852(5) 0.2142(7) 0.2306(4) 0.269(8) Uani 1 1 d . . . . .
H24G H 0.5172 0.2402 0.2294 0.322 Uiso 1 1 calc R U . . .
H24H H 0.4793 0.1863 0.2139 0.322 Uiso 1 1 calc R U . . .
C248 C 0.1588(9) 0.6089(6) 0.4013(2) 0.305(11) Uani 1 1 d D . . . .
H248 H 0.1540 0.5634 0.4012 0.366 Uiso 1 1 calc R U . . .
C253 C -0.2955(5) 0.6226(8) 0.1177(3) 0.298(8) Uani 1 1 d . . . . .
H25A H -0.3043 0.5876 0.1289 0.447 Uiso 0.5 1 calc R U P . .
H25B H -0.3294 0.6439 0.1089 0.447 Uiso 0.5 1 calc R U P . .
H25C H -0.2713 0.6508 0.1304 0.447 Uiso 0.5 1 calc R U P . .
H25D H -0.2990 0.6673 0.1166 0.447 Uiso 0.5 1 calc R U P . .
H25E H -0.2739 0.6109 0.1366 0.447 Uiso 0.5 1 calc R U P . .
H25F H -0.3320 0.6040 0.1150 0.447 Uiso 0.5 1 calc R U P . .
C254 C 0.5839(6) 0.2928(7) 0.1298(4) 0.329(10) Uani 1 1 d . . . . .
H25G H 0.5891 0.3344 0.1224 0.394 Uiso 1 1 calc R U . . .
H25H H 0.5736 0.2643 0.1134 0.394 Uiso 1 1 calc R U . . .
C255 C 0.3322(6) 0.7985(7) 0.0923(3) 0.227(5) Uani 1 1 d . . . . .
H255 H 0.2939 0.7983 0.0806 0.272 Uiso 1 1 calc R U . . .
C258 C 0.3625(8) 0.7660(8) -0.0441(4) 0.345(11) Uani 1 1 d . . . . .
H258 H 0.3581 0.7378 -0.0610 0.414 Uiso 1 1 calc R U . . .
C259 C 0.3420(6) 0.7452(7) 0.1112(3) 0.265(8) Uani 1 1 d . . . . .
H25I H 0.3805 0.7436 0.1220 0.319 Uiso 1 1 calc R U . . .
H25J H 0.3328 0.7065 0.1004 0.319 Uiso 1 1 calc R U . . .
C260 C 0.0270(6) 0.8485(4) -0.0466(2) 0.257(7) Uani 1 1 d . . . . .
H26A H 0.0023 0.8834 -0.0517 0.386 Uiso 0.5 1 calc R U P . .
H26B H 0.0244 0.8215 -0.0634 0.386 Uiso 0.5 1 calc R U P . .
H26C H 0.0647 0.8633 -0.0406 0.386 Uiso 0.5 1 calc R U P . .
H26D H 0.0587 0.8287 -0.0521 0.386 Uiso 0.5 1 calc R U P . .
H26E H 0.0365 0.8906 -0.0404 0.386 Uiso 0.5 1 calc R U P . .
H26F H -0.0038 0.8489 -0.0632 0.386 Uiso 0.5 1 calc R U P . .
C261 C 0.3252(6) 0.0639(9) 0.2525(5) 0.454(9) Uani 1 1 d D U . . .
H26G H 0.2912 0.0848 0.2550 0.545 Uiso 1 1 calc R U . . .
H26H H 0.3166 0.0196 0.2513 0.545 Uiso 1 1 calc R U . . .
C271 C -0.2119(7) 0.4881(6) 0.1991(4) 0.285(8) Uani 1 1 d . . . . .
H27A H -0.2275 0.4840 0.1785 0.428 Uiso 0.5 1 calc R U P . .
H27B H -0.1727 0.4972 0.2018 0.428 Uiso 0.5 1 calc R U P . .
H27C H -0.2303 0.5215 0.2071 0.428 Uiso 0.5 1 calc R U P . .
H27D H -0.1928 0.5178 0.2131 0.428 Uiso 0.5 1 calc R U P . .
H27E H -0.2477 0.5046 0.1898 0.428 Uiso 0.5 1 calc R U P . .
H27F H -0.1900 0.4803 0.1845 0.428 Uiso 0.5 1 calc R U P . .
C275 C -0.0729(6) 1.0007(5) 0.15594(19) 0.261(7) Uani 1 1 d . . . . .
H27G H -0.0989 0.9736 0.1627 0.391 Uiso 0.5 1 calc R U P . .
H27H H -0.0926 1.0356 0.1457 0.391 Uiso 0.5 1 calc R U P . .
H27I H -0.0457 1.0156 0.1724 0.391 Uiso 0.5 1 calc R U P . .
H27J H -0.0592 1.0429 0.1578 0.391 Uiso 0.5 1 calc R U P . .
H27K H -0.0655 0.9810 0.1749 0.391 Uiso 0.5 1 calc R U P . .
H27L H -0.1124 1.0009 0.1481 0.391 Uiso 0.5 1 calc R U P . .
C283 C 0.3474(6) 0.8664(6) 0.1082(2) 0.271(7) Uani 1 1 d . . . . .
H28A H 0.3388 0.8991 0.0938 0.407 Uiso 0.5 1 calc R U P . .
H28B H 0.3865 0.8677 0.1170 0.407 Uiso 0.5 1 calc R U P . .
H28C H 0.3259 0.8722 0.1230 0.407 Uiso 0.5 1 calc R U P . .
H28D H 0.3620 0.8602 0.1287 0.407 Uiso 0.5 1 calc R U P . .
H28E H 0.3143 0.8916 0.1055 0.407 Uiso 0.5 1 calc R U P . .
H28F H 0.3750 0.8871 0.0995 0.407 Uiso 0.5 1 calc R U P . .
C288 C 0.3711(10) 0.0736(15) 0.2844(4) 0.520(11) Uani 1 1 d D U . . .
H288 H 0.3686 0.0290 0.2889 0.624 Uiso 1 1 calc R U . . .
C290 C -0.0049(8) 0.9958(7) 0.1241(5) 0.350(11) Uani 1 1 d . . . . .
H29A H -0.0219 1.0328 0.1145 0.525 Uiso 0.5 1 calc R U P . .
H29B H 0.0093 0.9704 0.1103 0.525 Uiso 0.5 1 calc R U P . .
H29C H 0.0253 1.0074 0.1399 0.525 Uiso 0.5 1 calc R U P . .
H29D H 0.0303 0.9743 0.1286 0.525 Uiso 0.5 1 calc R U P . .
H29E H -0.0008 1.0366 0.1329 0.525 Uiso 0.5 1 calc R U P . .
H29F H -0.0168 0.9997 0.1033 0.525 Uiso 0.5 1 calc R U P . .
C445 C 0.2132(9) 0.6230(11) 0.4280(5) 0.415(13) Uani 1 1 d . . . . .
H44A H 0.2463 0.6060 0.4229 0.623 Uiso 0.5 1 calc R U P . .
H44B H 0.2074 0.6038 0.4458 0.623 Uiso 0.5 1 calc R U P . .
H44C H 0.2175 0.6673 0.4309 0.623 Uiso 0.5 1 calc R U P . .
H44D H 0.2012 0.6454 0.4435 0.623 Uiso 0.5 1 calc R U P . .
H44E H 0.2401 0.6476 0.4206 0.623 Uiso 0.5 1 calc R U P . .
H44F H 0.2299 0.5841 0.4355 0.623 Uiso 0.5 1 calc R U P . .
C500 C 0.3757(7) 0.7865(8) 0.0723(4) 0.309(10) Uani 1 1 d . . . . .
H50A H 0.3744 0.8205 0.0586 0.464 Uiso 0.5 1 calc R U P . .
H50B H 0.3667 0.7481 0.0617 0.464 Uiso 0.5 1 calc R U P . .
H50C H 0.4126 0.7837 0.0843 0.464 Uiso 0.5 1 calc R U P . .
H50D H 0.3948 0.7477 0.0778 0.464 Uiso 0.5 1 calc R U P . .
H50E H 0.4024 0.8201 0.0747 0.464 Uiso 0.5 1 calc R U P . .
H50F H 0.3565 0.7845 0.0521 0.464 Uiso 0.5 1 calc R U P . .
N523 N 0.4198(5) 0.6029(7) 0.2998(3) 0.246(4) Uani 1 1 d D U . . .
C555 C 0.3758(6) 0.0908(5) 0.3176(3) 0.391(9) Uani 1 1 d D U . . .
H55A H 0.3487 0.1224 0.3193 0.586 Uiso 0.5 1 calc R U P . .
H55B H 0.4126 0.1063 0.3256 0.586 Uiso 0.5 1 calc R U P . .
H55C H 0.3688 0.0542 0.3283 0.586 Uiso 0.5 1 calc R U P . .
H55D H 0.4047 0.0662 0.3295 0.586 Uiso 0.5 1 calc R U P . .
H55E H 0.3408 0.0822 0.3232 0.586 Uiso 0.5 1 calc R U P . .
H55F H 0.3846 0.1344 0.3205 0.586 Uiso 0.5 1 calc R U P . .
C566 C 0.4318(11) 0.2890(12) -0.0409(6) 0.467(17) Uani 1 1 d D U . . .
H566 H 0.3931 0.2828 -0.0513 0.561 Uiso 1 1 calc R U . . .
O4M O 0.2404(2) 0.4900(3) 0.19469(12) 0.1627(17) Uani 1 1 d . . . . .
H4M1 H 0.2684 0.4686 0.1955 0.244 Uiso 1 1 calc R U . . .
O5M O 0.1679(2) 0.3787(3) 0.18629(11) 0.1532(15) Uani 1 1 d . . . . .
H5M1 H 0.1342 0.3735 0.1805 0.230 Uiso 1 1 calc R U . . .
O6M O 0.09775(17) 0.4087(2) 0.13212(10) 0.1375(13) Uani 1 1 d . . . . .
H6M1 H 0.0973 0.4456 0.1369 0.206 Uiso 1 1 calc R U . . .
O7M O 0.2305(2) 0.3937(3) 0.10780(12) 0.1733(18) Uani 1 1 d . . . . .
H7M1 H 0.2335 0.3930 0.0906 0.260 Uiso 1 1 calc R U . . .
O2M O 0.2394(3) 0.6041(3) 0.11871(14) 0.189(2) Uani 1 1 d . . . . .
H2M H 0.2728 0.5957 0.1211 0.283 Uiso 1 1 calc R U . . .
O1M O 0.1829(2) 0.4863(3) 0.11464(11) 0.1455(14) Uani 1 1 d . . . . .
C645 C -0.0841(5) 0.7110(8) 0.0816(2) 0.288(9) Uani 1 1 d . . . . .
H64A H -0.0609 0.7390 0.0729 0.345 Uiso 1 1 calc R U . . .
H64B H -0.1079 0.6889 0.0655 0.345 Uiso 1 1 calc R U . . .
C648 C 0.3448(9) 0.8391(17) -0.0548(12) 1.01(7) Uani 1 1 d . . . . .
H64C H 0.3683 0.8536 -0.0676 1.518 Uiso 0.5 1 calc R U P . .
H64D H 0.3494 0.8658 -0.0379 1.518 Uiso 0.5 1 calc R U P . .
H64E H 0.3064 0.8401 -0.0650 1.518 Uiso 0.5 1 calc R U P . .
H64F H 0.3145 0.8527 -0.0461 1.518 Uiso 0.5 1 calc R U P . .
H64G H 0.3333 0.8405 -0.0758 1.518 Uiso 0.5 1 calc R U P . .
H64H H 0.3763 0.8662 -0.0486 1.518 Uiso 0.5 1 calc R U P . .
C667 C 0.1017(10) 0.6358(14) 0.4042(8) 0.63(4) Uani 1 1 d . . . . .
H66A H 0.0930 0.6221 0.4223 0.942 Uiso 0.5 1 calc R U P . .
H66B H 0.0734 0.6213 0.3881 0.942 Uiso 0.5 1 calc R U P . .
H66C H 0.1032 0.6806 0.4039 0.942 Uiso 0.5 1 calc R U P . .
H66D H 0.0867 0.6606 0.3872 0.942 Uiso 0.5 1 calc R U P . .
H66E H 0.1063 0.6614 0.4214 0.942 Uiso 0.5 1 calc R U P . .
H66F H 0.0765 0.6020 0.4057 0.942 Uiso 0.5 1 calc R U P . .
C699 C -0.1573(7) 0.7806(7) 0.0705(3) 0.329(9) Uani 1 1 d . . . . .
H69A H -0.1833 0.7997 0.0807 0.493 Uiso 0.5 1 calc R U P . .
H69B H -0.1770 0.7533 0.0556 0.493 Uiso 0.5 1 calc R U P . .
H69C H -0.1386 0.8125 0.0617 0.493 Uiso 0.5 1 calc R U P . .
H69D H -0.1493 0.7773 0.0513 0.493 Uiso 0.5 1 calc R U P . .
H69E H -0.1556 0.8237 0.0764 0.493 Uiso 0.5 1 calc R U P . .
H69F H -0.1940 0.7645 0.0703 0.493 Uiso 0.5 1 calc R U P . .
C788 C -0.1135(7) 0.7424(7) 0.0926(3) 0.304(9) Uani 1 1 d . . . . .
H788 H -0.1398 0.7079 0.0928 0.365 Uiso 1 1 calc R U . . .
C877 C 0.4501(13) 0.1355(12) 0.2537(3) 0.64(3) Uani 1 1 d D . . . .
H87A H 0.4597 0.1120 0.2716 0.957 Uiso 0.5 1 calc R U P . .
H87B H 0.4453 0.1075 0.2373 0.957 Uiso 0.5 1 calc R U P . .
H87C H 0.4160 0.1580 0.2533 0.957 Uiso 0.5 1 calc R U P . .
H87D H 0.4210 0.1397 0.2365 0.957 Uiso 0.5 1 calc R U P . .
H87E H 0.4354 0.1442 0.2709 0.957 Uiso 0.5 1 calc R U P . .
H87F H 0.4646 0.0936 0.2548 0.957 Uiso 0.5 1 calc R U P . .
C920 C 0.2296(10) 0.1366(9) 0.0499(5) 0.322(10) Uani 1 1 d . . . . .
H920 H 0.2000 0.1059 0.0430 0.387 Uiso 1 1 calc R U . . .
C921 C 0.2714(8) 0.1093(9) 0.0779(6) 0.360(12) Uani 1 1 d . . . . .
H92A H 0.2514 0.1014 0.0932 0.539 Uiso 0.5 1 calc R U P . .
H92B H 0.3007 0.1391 0.0846 0.539 Uiso 0.5 1 calc R U P . .
H92C H 0.2874 0.0709 0.0727 0.539 Uiso 0.5 1 calc R U P . .
H92D H 0.3083 0.1062 0.0738 0.539 Uiso 0.5 1 calc R U P . .
H92E H 0.2590 0.0685 0.0824 0.539 Uiso 0.5 1 calc R U P . .
H92F H 0.2722 0.1367 0.0943 0.539 Uiso 0.5 1 calc R U P . .
C922 C 0.2556(7) 0.1588(9) 0.0230(4) 0.371(11) Uani 1 1 d . . . . .
H92G H 0.2264 0.1750 0.0078 0.557 Uiso 0.5 1 calc R U P . .
H92H H 0.2731 0.1238 0.0155 0.557 Uiso 0.5 1 calc R U P . .
H92I H 0.2829 0.1908 0.0294 0.557 Uiso 0.5 1 calc R U P . .
H92J H 0.2952 0.1514 0.0273 0.557 Uiso 0.5 1 calc R U P . .
H92K H 0.2485 0.2026 0.0196 0.557 Uiso 0.5 1 calc R U P . .
H92L H 0.2387 0.1356 0.0057 0.557 Uiso 0.5 1 calc R U P . .
C930 C 0.4332(6) 0.2981(9) -0.0022(4) 0.338(8) Uani 1 1 d . U . . .
H93A H 0.4273 0.2583 0.0067 0.406 Uiso 1 1 calc R U . . .
H93B H 0.4684 0.3157 0.0079 0.406 Uiso 1 1 calc R U . . .
C941 C 0.4196(7) 0.0608(9) 0.2699(3) 0.412(11) Uani 1 1 d D U . . .
H94A H 0.4081 0.0669 0.2491 0.618 Uiso 0.5 1 calc R U P . .
H94B H 0.4320 0.0184 0.2738 0.618 Uiso 0.5 1 calc R U P . .
H94C H 0.4497 0.0889 0.2776 0.618 Uiso 0.5 1 calc R U P . .
H94D H 0.4518 0.0493 0.2846 0.618 Uiso 0.5 1 calc R U P . .
H94E H 0.4279 0.0977 0.2599 0.618 Uiso 0.5 1 calc R U P . .
H94F H 0.4102 0.0272 0.2561 0.618 Uiso 0.5 1 calc R U P . .
C963 C 0.4475(17) 0.3555(15) -0.0437(7) 0.568(19) Uani 1 1 d D U . . .
H96A H 0.4472 0.3771 -0.0257 0.852 Uiso 0.5 1 calc R U P . .
H96B H 0.4212 0.3748 -0.0594 0.852 Uiso 0.5 1 calc R U P . .
H96C H 0.4843 0.3577 -0.0479 0.852 Uiso 0.5 1 calc R U P . .
H96D H 0.4546 0.3626 -0.0629 0.852 Uiso 0.5 1 calc R U P . .
H96E H 0.4806 0.3649 -0.0292 0.852 Uiso 0.5 1 calc R U P . .
H96F H 0.4175 0.3821 -0.0407 0.852 Uiso 0.5 1 calc R U P . .
C964 C 0.470(2) 0.227(2) -0.0470(9) 1.04(5) Uani 1 1 d . U . . .
H96G H 0.5004 0.2213 -0.0305 1.555 Uiso 0.5 1 calc R U P . .
H96H H 0.4848 0.2345 -0.0643 1.555 Uiso 0.5 1 calc R U P . .
H96I H 0.4470 0.1905 -0.0497 1.555 Uiso 0.5 1 calc R U P . .
H96J H 0.4544 0.2096 -0.0658 1.555 Uiso 0.5 1 calc R U P . .
H96K H 0.4700 0.1964 -0.0320 1.555 Uiso 0.5 1 calc R U P . .
H96L H 0.5078 0.2404 -0.0466 1.555 Uiso 0.5 1 calc R U P . .
C980 C 0.4316(7) 0.2638(10) 0.3450(4) 0.340(8) Uani 1 1 d . U . . .
H980 H 0.4372 0.2280 0.3328 0.408 Uiso 1 1 calc R U . . .
C981 C 0.4869(6) 0.3048(13) 0.3611(4) 0.438(15) Uani 1 1 d . U . . .
H98A H 0.5144 0.2773 0.3722 0.657 Uiso 0.5 1 calc R U P . .
H98B H 0.4759 0.3352 0.3740 0.657 Uiso 0.5 1 calc R U P . .
H98C H 0.5025 0.3258 0.3464 0.657 Uiso 0.5 1 calc R U P . .
H98D H 0.4808 0.3483 0.3562 0.657 Uiso 0.5 1 calc R U P . .
H98E H 0.5193 0.2903 0.3544 0.657 Uiso 0.5 1 calc R U P . .
H98F H 0.4927 0.2998 0.3820 0.657 Uiso 0.5 1 calc R U P . .
C982 C 0.3955(7) 0.2521(14) 0.3729(4) 0.56(2) Uani 1 1 d . U . . .
H98G H 0.4143 0.2208 0.3862 0.836 Uiso 0.5 1 calc R U P . .
H98H H 0.3582 0.2384 0.3646 0.836 Uiso 0.5 1 calc R U P . .
H98I H 0.3941 0.2906 0.3833 0.836 Uiso 0.5 1 calc R U P . .
H98J H 0.3634 0.2790 0.3699 0.836 Uiso 0.5 1 calc R U P . .
H98K H 0.4195 0.2615 0.3915 0.836 Uiso 0.5 1 calc R U P . .
H98L H 0.3836 0.2093 0.3728 0.836 Uiso 0.5 1 calc R U P . .
C986 C -0.1138(4) 0.7592(5) 0.1225(2) 0.199(4) Uani 1 1 d . . . . .
H98M H -0.1493 0.7771 0.1235 0.298 Uiso 0.5 1 calc R U P . .
H98N H -0.0847 0.7891 0.1293 0.298 Uiso 0.5 1 calc R U P . .
H98O H -0.1075 0.7225 0.1346 0.298 Uiso 0.5 1 calc R U P . .
H98P H -0.0784 0.7487 0.1348 0.298 Uiso 0.5 1 calc R U P . .
H98Q H -0.1430 0.7367 0.1290 0.298 Uiso 0.5 1 calc R U P . .
H98R H -0.1202 0.8033 0.1237 0.298 Uiso 0.5 1 calc R U P . .
C990 C 0.4950(8) 0.2130(10) 0.2845(3) 0.352(12) Uani 1 1 d . . . . .
H99A H 0.5089 0.1831 0.2996 0.528 Uiso 0.5 1 calc R U P . .
H99B H 0.4569 0.2230 0.2849 0.528 Uiso 0.5 1 calc R U P . .
H99C H 0.5173 0.2503 0.2877 0.528 Uiso 0.5 1 calc R U P . .
H99D H 0.4798 0.2545 0.2819 0.528 Uiso 0.5 1 calc R U P . .
H99E H 0.5319 0.2145 0.2965 0.528 Uiso 0.5 1 calc R U P . .
H99F H 0.4714 0.1873 0.2937 0.528 Uiso 0.5 1 calc R U P . .
C992 C 0.6592(10) 0.3065(11) 0.1817(5) 0.396(14) Uani 1 1 d . . . . .
H99G H 0.6292 0.3072 0.1922 0.593 Uiso 0.5 1 calc R U P . .
H99H H 0.6684 0.3485 0.1772 0.593 Uiso 0.5 1 calc R U P . .
H99I H 0.6914 0.2869 0.1937 0.593 Uiso 0.5 1 calc R U P . .
H99J H 0.6968 0.3212 0.1832 0.593 Uiso 0.5 1 calc R U P . .
H99K H 0.6576 0.2799 0.1981 0.593 Uiso 0.5 1 calc R U P . .
H99L H 0.6347 0.3416 0.1817 0.593 Uiso 0.5 1 calc R U P . .
C993 C 0.6784(8) 0.2591(8) 0.1320(6) 0.407(15) Uani 1 1 d . . . . .
H99M H 0.6585 0.2380 0.1148 0.611 Uiso 0.5 1 calc R U P . .
H99N H 0.7097 0.2340 0.1412 0.611 Uiso 0.5 1 calc R U P . .
H99O H 0.6915 0.2988 0.1265 0.611 Uiso 0.5 1 calc R U P . .
H99P H 0.7147 0.2759 0.1403 0.611 Uiso 0.5 1 calc R U P . .
H99Q H 0.6634 0.2799 0.1138 0.611 Uiso 0.5 1 calc R U P . .
H99R H 0.6816 0.2151 0.1285 0.611 Uiso 0.5 1 calc R U P . .
C994 C 0.4199(6) 0.7616(9) -0.0257(5) 0.382(14) Uani 1 1 d . . . . .
H99S H 0.4468 0.7649 -0.0379 0.573 Uiso 0.5 1 calc R U P . .
H99T H 0.4242 0.7221 -0.0156 0.573 Uiso 0.5 1 calc R U P . .
H99U H 0.4255 0.7949 -0.0116 0.573 Uiso 0.5 1 calc R U P . .
H99V H 0.4176 0.7564 -0.0055 0.573 Uiso 0.5 1 calc R U P . .
H99W H 0.4402 0.7992 -0.0278 0.573 Uiso 0.5 1 calc R U P . .
H99X H 0.4389 0.7263 -0.0319 0.573 Uiso 0.5 1 calc R U P . .
C999 C 0.4981(14) 0.183(2) 0.2520(10) 0.66(5) Uani 1 1 d D . . . .
H999 H 0.5337 0.1613 0.2525 0.790 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 N1 O2 123.8(8) . .
O1 N1 C2 117.8(8) . .
O2 N1 C2 118.2(8) . .
C2 C1 C10 115.7(16) . .
C1 C2 C3 130.0(12) . .
C1 C2 N1 111.1(11) . .
C3 C2 N1 118.8(8) . .
C194 O3 C7 117.4(15) . .
N4 C3 C2 118.8(8) . .
N4 C3 C8 125.2(10) . .
C2 C3 C8 116.0(10) . .
C5 N4 C3 115.6(7) . .
C18 O5 C208 118.1(6) . .
N4 C5 C6 127.1(8) . .
N4 C5 C11 113.9(7) . .
C6 C5 C11 118.7(8) . .
C7 C6 C5 115.0(10) . .
C30 O7 C187 117.2(5) . .
C6 C7 O3 127.8(17) . .
C6 C7 C8 122.4(10) . .
O3 C7 C8 109.7(16) . .
C3 C8 C9 115.9(13) . .
C3 C8 C7 114.1(11) . .
C9 C8 C7 129.9(13) . .
C10 C9 C8 119.0(14) . .
C9 C10 C1 123.4(17) . .
C53 O10 C261 108.1(10) . .
C49 N11 C47 117.2(9) . .
O4 C11 N12 125.0(8) . .
O4 C11 C5 122.9(7) . .
N12 C11 C5 112.1(7) . .
C11 N12 C13 129.7(7) . .
C65 O12 C930 117.8(10) . .
C22 C13 N12 123.2(7) . .
C22 C13 C14 120.3(8) . .
N12 C13 C14 116.4(7) . .
N15 C14 C13 117.1(7) . .
N15 C14 C19 121.6(7) . .
C13 C14 C19 121.3(7) . .
C77 O14 C184 116.8(6) . .
C16 N15 C14 118.1(6) . .
C74 O15 C645 114.2(7) . .
N15 C16 C17 124.0(6) . .
N15 C16 C23 116.2(5) . .
C17 C16 C23 119.7(6) . .
C18 C17 C16 118.6(7) . .
O5 C18 C17 124.0(8) . .
O5 C18 C19 117.2(8) . .
C17 C18 C19 118.8(7) . .
C20 C19 C14 117.4(8) . .
C20 C19 C18 123.8(8) . .
C14 C19 C18 118.7(7) . .
C21 C20 C19 119.9(8) . .
C108 O20 C247 111.4(7) . .
C20 C21 C22 123.9(8) . .
C115 O21 C254 120.1(7) . .
C13 C22 C21 117.2(8) . .
O6 C23 N24 124.3(7) . .
O6 C23 C16 123.2(6) . .
N24 C23 C16 112.3(6) . .
C124 O23 C198 120.0(6) . .
C23 N24 C25 132.2(5) . .
C34 C25 N24 124.8(6) . .
C34 C25 C26 122.0(7) . .
N24 C25 C26 113.0(5) . .
C136 O25 C190 119.4(6) . .
N27 C26 C31 123.0(6) . .
N27 C26 C25 117.5(6) . .
C31 C26 C25 119.5(6) . .
C26 N27 C28 116.6(6) . .
C29 C28 N27 123.9(6) . .
C29 C28 C35 120.9(6) . .
N27 C28 C35 115.2(7) . .
C158 O28 C235 117.5(10) . .
C28 C29 C30 121.3(6) . .
C29 C30 O7 125.6(6) . .
C29 C30 C31 117.8(7) . .
O7 C30 C31 116.4(6) . .
C170 O30 C259 117.6(15) . .
C32 C31 C26 118.2(6) . .
C32 C31 C30 124.4(7) . .
C26 C31 C30 117.3(6) . .
C33 C32 C31 121.3(6) . .
C177 O32 C160 132.6(14) . .
C32 C33 C34 120.2(6) . .
C25 C34 C33 118.4(6) . .
O8 C35 N36 126.2(7) . .
O8 C35 C28 119.4(7) . .
N36 C35 C28 114.4(7) . .
C35 N36 C37 127.9(6) . .
N38 C37 C42 124.2(7) . .
N38 C37 N36 113.4(7) . .
C42 C37 N36 122.2(8) . .
C39 N38 C37 117.4(7) . .
N38 C39 N43 115.6(8) . .
N38 C39 C40 125.5(8) . .
N43 C39 C40 118.8(8) . .
C41 C40 C39 114.2(8) . .
C40 C41 C42 122.5(8) . .
C37 C42 C41 115.9(9) . .
C39 N43 C44 133.6(8) . .
O9 C44 N43 124.8(9) . .
O9 C44 C45 121.5(9) . .
N43 C44 C45 113.7(8) . .
N46 C45 C54 122.8(10) . .
N46 C45 C44 121.0(8) . .
C54 C45 C44 116.0(10) . .
C47 N46 C45 117.2(8) . .
N46 C47 N11 114.2(9) . .
N46 C47 C52 124.1(10) . .
N11 C47 C52 121.6(10) . .
N11 C49 C50 125.3(11) . .
N11 C49 N55 112.4(10) . .
C50 C49 N55 122.2(12) . .
C51 C50 C49 116.8(11) . .
C50 C51 C52 122.3(11) . .
C47 C52 C51 116.0(10) . .
C47 C52 C53 118.1(11) . .
C51 C52 C53 125.9(11) . .
O10 C53 C54 129.4(11) . .
O10 C53 C52 114.0(11) . .
C54 C53 C52 116.7(11) . .
C53 C54 C45 120.8(10) . .
C56 N55 C49 131.0(10) . .
O11 C56 N55 127.4(12) . .
O11 C56 C57 112.0(13) . .
N55 C56 C57 120.3(9) . .
N58 C57 C66 126.8(9) . .
N58 C57 C56 111.8(10) . .
C66 C57 C56 121.3(10) . .
C57 N58 C59 118.1(8) . .
N60 C59 N58 116.1(8) . .
N60 C59 C64 123.2(8) . .
N58 C59 C64 120.7(8) . .
C61 N60 C59 117.4(7) . .
N60 C61 C62 125.1(8) . .
N60 C61 N67 112.6(8) . .
C62 C61 N67 122.1(8) . .
C61 C62 C63 113.8(8) . .
C62 C63 C64 124.1(9) . .
C65 C64 C59 118.8(9) . .
C65 C64 C63 124.9(11) . .
C59 C64 C63 115.9(9) . .
O12 C65 C66 125.3(11) . .
O12 C65 C64 113.2(11) . .
C66 C65 C64 121.3(11) . .
C65 C66 C57 113.9(10) . .
O6M C6M C7M 109.3(6) . .
O6M C6M C5M 111.7(6) . .
C7M C6M C5M 108.2(7) . .
C68 N67 C61 131.0(7) . .
O13 C68 N67 123.0(7) . .
O13 C68 C69 123.9(8) . .
N67 C68 C69 113.1(8) . .
N70 C69 C78 126.1(7) . .
N70 C69 C68 113.9(7) . .
C78 C69 C68 119.4(8) . .
C69 N70 C71 115.4(6) . .
N70 C71 C76 121.8(8) . .
N70 C71 C72 116.4(7) . .
C76 C71 C72 121.8(7) . .
C73 C72 C71 120.1(7) . .
C72 C73 C74 118.1(7) . .
C72 C73 C79 114.4(7) . .
C74 C73 C79 127.3(8) . .
O15 C74 C73 115.8(8) . .
O15 C74 C75 122.8(7) . .
C73 C74 C75 121.3(7) . .
C76 C75 C74 119.4(7) . .
C75 C76 C71 118.5(8) . .
C75 C76 C77 121.8(8) . .
C71 C76 C77 119.7(7) . .
O14 C77 C78 125.8(8) . .
O14 C77 C76 114.7(8) . .
C78 C77 C76 119.4(8) . .
C77 C78 C69 116.9(7) . .
O16 C79 N80 119.7(8) . .
O16 C79 C73 123.4(7) . .
N80 C79 C73 116.6(8) . .
C79 N80 N81 118.7(7) . .
C82 N81 N80 124.1(8) . .
O17 C82 N81 118.3(10) . .
O17 C82 C89 124.8(9) . .
N81 C82 C89 116.8(9) . .
C89 N84 C85 119.5(8) . .
C86 C85 N84 121.4(9) . .
C86 C85 C90 121.8(9) . .
N84 C85 C90 116.7(8) . .
C85 C86 C87 118.9(9) . .
C88 C87 C86 117.6(8) . .
C87 C88 C89 119.6(9) . .
N84 C89 C88 122.8(8) . .
N84 C89 C82 116.7(9) . .
C88 C89 C82 120.4(9) . .
N95 C90 C91 120.4(8) . .
N95 C90 C85 115.6(8) . .
C91 C90 C85 124.0(9) . .
C90 C91 C92 118.6(7) . .
C93 C92 C91 115.8(7) . .
N94 C93 C92 125.2(8) . .
N94 C93 C96 115.7(7) . .
C92 C93 C96 119.1(7) . .
C5M C4M O4M 111.8(6) . .
C5M C4M C1M 111.1(7) . .
O4M C4M C1M 106.1(6) . .
N95 N94 C93 117.9(6) . .
N94 N95 C90 121.8(6) . .
N101 C96 C97 121.7(7) . .
N101 C96 C93 118.1(7) . .
C97 C96 C93 120.3(7) . .
C98 C97 C96 117.7(7) . .
C99 C98 C97 119.4(7) . .
O5M C5M C4M 109.9(7) . .
O5M C5M C6M 109.6(6) . .
C4M C5M C6M 112.2(7) . .
C98 C99 C100 119.8(8) . .
N101 C100 C99 122.9(7) . .
N101 C100 C102 116.6(7) . .
C99 C100 C102 120.5(8) . .
C100 N101 C96 118.5(6) . .
O18 C102 N103 116.7(7) . .
O18 C102 C100 127.0(8) . .
N103 C102 C100 116.2(8) . .
C102 N103 N104 123.1(6) . .
N103 N104 C105 119.0(7) . .
O19 C105 N104 118.2(7) . .
O19 C105 C107 125.6(8) . .
N104 C105 C107 116.1(8) . .
C107 C106 C111 120.0 . .
C106 C107 C108 120.0 . .
C106 C107 C105 110.8(5) . .
C108 C107 C105 128.9(5) . .
O20 C108 C109 125.1(4) . .
O20 C108 C107 114.9(4) . .
C109 C108 C107 120.0 . .
C110 C109 C108 120.0 . .
C109 C110 C111 120.0 . .
C109 C110 C115 120.0 . .
C111 C110 C115 120.0 . .
N112 C111 C110 120.0 . .
N112 C111 C106 120.0 . .
C110 C111 C106 120.0 . .
C111 N112 C113 120.0 . .
C114 C113 N112 120.0 . .
C114 C113 C116 121.5(5) . .
N112 C113 C116 118.5(5) . .
C113 C114 C115 120.0 . .
C114 C115 C110 120.0 . .
C114 C115 O21 123.1(3) . .
C110 C115 O21 116.5(4) . .
O22 C116 N117 127.1(7) . .
O22 C116 C113 119.2(8) . .
N117 C116 C113 113.6(7) . .
C116 N117 C118 127.5(6) . .
N119 C118 N117 113.6(6) . .
N119 C118 C127 125.1(7) . .
N117 C118 C127 121.3(7) . .
C118 N119 C120 118.2(6) . .
N119 C120 N121 117.8(6) . .
N119 C120 C125 123.1(7) . .
N121 C120 C125 119.1(7) . .
C122 N121 C120 118.0(6) . .
N121 C122 C123 124.9(6) . .
N121 C122 C128 117.0(6) . .
C123 C122 C128 118.1(7) . .
C124 C123 C122 119.0(6) . .
C123 C124 O23 126.0(7) . .
C123 C124 C125 119.0(6) . .
O23 C124 C125 115.0(6) . .
C126 C125 C124 125.8(6) . .
C126 C125 C120 114.3(7) . .
C124 C125 C120 119.8(7) . .
C127 C126 C125 123.4(7) . .
C126 C127 C118 115.8(7) . .
O24 C128 N129 126.6(7) . .
O24 C128 C122 119.5(7) . .
N129 C128 C122 113.8(7) . .
C128 N129 C130 126.7(6) . .
N131 C130 N129 115.1(6) . .
N131 C130 C139 122.6(6) . .
N129 C130 C139 122.4(6) . .
C130 N131 C132 117.7(6) . .
N133 C132 C137 122.0(7) . .
N133 C132 N131 115.6(7) . .
C137 C132 N131 122.4(7) . .
C134 N133 C132 117.9(7) . .
N133 C134 C135 125.3(8) . .
N133 C134 C140 115.3(8) . .
C135 C134 C140 119.3(8) . .
C134 C135 C136 117.3(8) . .
O25 C136 C135 125.7(8) . .
O25 C136 C137 116.4(8) . .
C135 C136 C137 117.9(9) . .
C132 C137 C136 119.6(8) . .
C132 C137 C138 119.1(7) . .
C136 C137 C138 121.4(8) . .
C139 C138 C137 119.2(7) . .
C138 C139 C130 118.8(6) . .
O26 C140 N141 126.4(8) . .
O26 C140 C134 116.6(10) . .
N141 C140 C134 116.9(8) . .
C140 N141 C142 130.5(8) . .
N143 C142 N141 114.0(8) . .
N143 C142 C147 124.8(9) . .
N141 C142 C147 121.1(10) . .
C142 N143 C144 117.8(8) . .
C145 C144 N148 125.2(10) . .
C145 C144 N143 121.6(11) . .
N148 C144 N143 113.2(8) . .
C146 C145 C144 118.6(10) . .
C145 C146 C147 120.8(9) . .
C142 C147 C146 116.4(10) . .
C149 N148 C144 129.8(9) . .
C290 C148 C190 114.2(12) . .
C290 C148 C275 115.3(14) . .
C190 C148 C275 108.0(7) . .
O27 C149 N148 120.5(12) . .
O27 C149 C150 120.5(10) . .
N148 C149 C150 119.0(10) . .
N151 C150 C159 128.4(12) . .
N151 C150 C149 114.6(11) . .
C159 C150 C149 117.0(11) . .
C150 N151 C152 112.4(10) . .
N151 C152 C157 126.0(10) . .
N151 C152 C153 119.7(11) . .
C157 C152 C153 112.9(13) . .
C154 C153 N160 128.6(12) . .
C154 C153 C152 124.2(13) . .
N160 C153 C152 105.5(13) . .
C153 C154 C155 121.2(12) . .
C154 C155 C156 118.4(15) . .
C155 C156 C157 122.1(12) . .
C158 C157 C152 116.9(12) . .
C158 C157 C156 122.4(12) . .
C152 C157 C156 120.2(11) . .
C159 C158 O28 124.9(11) . .
C159 C158 C157 118.9(11) . .
O28 C158 C157 115.2(13) . .
C158 C159 C150 116.3(11) . .
C161 N160 C153 132.8(14) . .
C248 C160 O32 132(2) . .
C162 C161 O29 126(2) . .
C162 C161 N160 121.2(18) . .
O29 C161 N160 112(2) . .
C161 C162 N163 116.9(15) . .
C161 C162 C171 112(3) . .
N163 C162 C171 131(3) . .
C164 N163 C162 125.7(19) . .
O1M C7M O7M 111.3(7) . .
O1M C7M C6M 112.1(7) . .
O7M C7M C6M 109.2(7) . .
N163 C164 C165 140.0(19) . .
N163 C164 C169 117(2) . .
C165 C164 C169 103.4(18) . .
C166 C165 N172 130.0(18) . .
C166 C165 C164 138(2) . .
N172 C165 C164 89.1(16) . .
C165 C166 C167 105(2) . .
C168 C167 C166 126(2) . .
C167 C168 C169 123(2) . .
C168 C169 C170 133(3) . .
C168 C169 C164 120(2) . .
C170 C169 C164 107(2) . .
C171 C170 O30 117(2) . .
C171 C170 C169 134.0(19) . .
O30 C170 C169 109.1(19) . .
C170 C171 C162 104.4(19) . .
C173 N172 C165 119.6(16) . .
N172 C173 O31 118.4(16) . .
N172 C173 C175 119(2) . .
O31 C173 C175 122(2) . .
C175 N174 C179 120.0 . .
C173 C175 N174 114.9(15) . .
C173 C175 C176 125.1(15) . .
N174 C175 C176 120.0 . .
C177 C176 C175 120.0 . .
C178 C177 C176 120.0 . .
C178 C177 O32 121.2(7) . .
C176 C177 O32 118.8(7) . .
C179 C178 C177 120.0 . .
C179 C178 C183 120.0 . .
C177 C178 C183 120.0 . .
C178 C179 C180 120.0 . .
C178 C179 N174 120.0 . .
C180 C179 N174 120.0 . .
C181 C180 C179 120.0 . .
C181 C180 N523 124.7(8) . .
C179 C180 N523 113.0(8) . .
C182 C181 C180 120.0 . .
C181 C182 C183 120.0 . .
C182 C183 C178 120.0 . .
O14 C184 C203 108.4(8) . .
O1M C1M C2M 104.0(6) . .
O1M C1M C4M 107.1(6) . .
C2M C1M C4M 112.5(7) . .
O7 C187 C226 106.4(6) . .
C148 C190 O25 109.4(7) . .
O2M C2M C1M 111.6(7) . .
C240 C192 C271 119.3(16) . .
C240 C192 C194 99.6(13) . .
C271 C192 C194 115.0(9) . .
O3 C194 C192 106.2(13) . .
O23 C198 C258 108.1(7) . .
C184 C203 C232 110.1(7) . .
C184 C203 C260 109.8(9) . .
C232 C203 C260 108.1(9) . .
O5 C208 C920 107.5(8) . .
C222 C226 C253 106.4(11) . .
C222 C226 C187 110.1(12) . .
C253 C226 C187 102.7(9) . .
C993 C231 C992 122.1(17) . .
C993 C231 C254 100.2(13) . .
C992 C231 C254 117.1(12) . .
O28 C235 C980 110.2(11) . .
O20 C247 C999 120(2) . .
C667 C248 C160 124.2(18) . .
C667 C248 C445 118(2) . .
C160 C248 C445 97.4(18) . .
O21 C254 C231 103.1(10) . .
C259 C255 C500 100.7(13) . .
C259 C255 C283 115.7(11) . .
C500 C255 C283 107.1(12) . .
C198 C258 C994 112.5(14) . .
C198 C258 C648 97.9(14) . .
C994 C258 C648 113(2) . .
C255 C259 O30 100.4(14) . .
C288 C261 O10 127.0(13) . .
C555 C288 C941 125.4(16) . .
C555 C288 C261 143.0(18) . .
C941 C288 C261 91.5(11) . .
O33 N523 O34 125.8(15) . .
O33 N523 C180 112.0(15) . .
O34 N523 C180 122.2(13) . .
C963 C566 C964 125(3) . .
C963 C566 C930 92(2) . .
C964 C566 C930 111.0(19) . .
C7M O1M C1M 115.3(6) . .
C788 C645 O15 121.3(11) . .
C645 C788 C986 133.6(10) . .
C645 C788 C699 114.4(13) . .
C986 C788 C699 111.5(10) . .
C921 C920 C208 108.7(17) . .
C921 C920 C922 117.5(18) . .
C208 C920 C922 102.8(13) . .
O12 C930 C566 103.5(11) . .
C235 C980 C981 99.8(14) . .
C235 C980 C982 93.6(13) . .
C981 C980 C982 103.5(15) . .
C247 C999 C877 110(3) . .
C247 C999 C990 119(4) . .
C877 C999 C990 91.5(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N1 1.237(8) .
N1 O2 1.189(7) .
N1 C2 1.449(11) .
C1 C2 1.285(14) .
C1 C10 1.38(2) .
C2 C3 1.353(11) .
O3 C194 1.318(14) .
O3 C7 1.374(11) .
C3 N4 1.361(9) .
C3 C8 1.383(13) .
O4 C11 1.226(8) .
N4 C5 1.295(9) .
O5 C18 1.329(8) .
O5 C208 1.509(10) .
C5 C6 1.403(10) .
C5 C11 1.530(10) .
O6 C23 1.234(7) .
C6 C7 1.346(17) .
O7 C30 1.355(8) .
O7 C187 1.412(7) .
C7 C8 1.441(18) .
O8 C35 1.217(8) .
C8 C9 1.525(18) .
O9 C44 1.199(9) .
C9 C10 1.30(2) .
O10 C53 1.316(12) .
O10 C261 1.696(19) .
N11 C49 1.294(11) .
N11 C47 1.371(10) .
O11 C56 1.286(11) .
C11 N12 1.357(8) .
N12 C13 1.380(8) .
O12 C65 1.357(11) .
O12 C930 1.464(12) .
C13 C22 1.381(9) .
C13 C14 1.432(9) .
O13 C68 1.234(8) .
C14 N15 1.358(8) .
C14 C19 1.398(9) .
O14 C77 1.388(9) .
O14 C184 1.431(9) .
N15 C16 1.328(7) .
O15 C74 1.404(8) .
O15 C645 1.444(11) .
C16 C17 1.387(8) .
C16 C23 1.508(9) .
O16 C79 1.228(8) .
C17 C18 1.373(9) .
O17 C82 1.255(10) .
C18 C19 1.407(10) .
O18 C102 1.262(9) .
C19 C20 1.419(10) .
O19 C105 1.203(9) .
C20 C21 1.367(10) .
O20 C108 1.345(7) .
O20 C247 1.480(14) .
C21 C22 1.400(10) .
O21 C115 1.386(7) .
O21 C254 1.463(11) .
O22 C116 1.202(8) .
C23 N24 1.326(7) .
O23 C124 1.327(7) .
O23 C198 1.417(8) .
N24 C25 1.426(7) .
O24 C128 1.231(8) .
C25 C34 1.333(8) .
C25 C26 1.411(8) .
O25 C136 1.322(9) .
O25 C190 1.451(8) .
C26 N27 1.353(7) .
C26 C31 1.413(8) .
O26 C140 1.284(11) .
N27 C28 1.368(7) .
O27 C149 1.274(10) .
C28 C29 1.333(8) .
C28 C35 1.522(9) .
O28 C158 1.379(13) .
O28 C235 1.432(10) .
C29 C30 1.371(9) .
O29 C161 1.39(2) .
C30 C31 1.431(9) .
O30 C170 1.490(16) .
O30 C259 1.492(19) .
C31 C32 1.411(8) .
O31 C173 1.34(3) .
C32 C33 1.342(8) .
O32 C177 1.421(11) .
O32 C160 1.497(16) .
C33 C34 1.464(9) .
O33 N523 1.170(11) .
O34 N523 1.392(13) .
C35 N36 1.343(8) .
N36 C37 1.437(9) .
C37 N38 1.330(9) .
C37 C42 1.380(10) .
N38 C39 1.268(8) .
C39 N43 1.336(9) .
C39 C40 1.441(10) .
C40 C41 1.345(11) .
C41 C42 1.390(11) .
N43 C44 1.377(11) .
C44 C45 1.531(12) .
C45 N46 1.315(10) .
C45 C54 1.432(13) .
N46 C47 1.309(10) .
C47 C52 1.409(12) .
C49 C50 1.385(13) .
C49 N55 1.421(12) .
C50 C51 1.331(14) .
C51 C52 1.391(16) .
C52 C53 1.435(14) .
C53 C54 1.318(15) .
N55 C56 1.259(13) .
C56 C57 1.536(14) .
C57 N58 1.304(10) .
C57 C66 1.416(13) .
N58 C59 1.339(9) .
C59 N60 1.348(9) .
C59 C64 1.396(11) .
N60 C61 1.344(9) .
C61 C62 1.398(10) .
C61 N67 1.373(9) .
C62 C63 1.393(11) .
C63 C64 1.371(11) .
C64 C65 1.401(13) .
C65 C66 1.358(13) .
C6M O6M 1.433(7) .
C6M C7M 1.516(10) .
C6M C5M 1.512(10) .
N67 C68 1.352(9) .
C68 C69 1.500(10) .
C69 N70 1.322(9) .
C69 C78 1.408(10) .
N70 C71 1.392(8) .
C71 C76 1.388(9) .
C71 C72 1.395(9) .
C72 C73 1.395(9) .
C73 C74 1.423(10) .
C73 C79 1.496(11) .
C74 C75 1.378(10) .
C75 C76 1.431(10) .
C76 C77 1.395(10) .
C77 C78 1.365(10) .
C79 N80 1.326(9) .
N80 N81 1.411(9) .
N81 C82 1.310(10) .
C82 C89 1.434(12) .
N84 C89 1.301(9) .
N84 C85 1.332(10) .
C85 C86 1.391(11) .
C85 C90 1.470(11) .
C86 C87 1.409(11) .
C87 C88 1.357(11) .
C88 C89 1.391(11) .
C90 N95 1.342(9) .
C90 C91 1.408(10) .
C91 C92 1.400(9) .
C92 C93 1.368(9) .
C93 N94 1.339(8) .
C93 C96 1.508(10) .
C4M C5M 1.510(10) .
C4M O4M 1.493(8) .
C4M C1M 1.534(10) .
N94 N95 1.337(8) .
C96 N101 1.334(8) .
C96 C97 1.411(9) .
C97 C98 1.365(10) .
C98 C99 1.346(9) .
C5M O5M 1.444(8) .
C99 C100 1.369(9) .
C100 N101 1.304(8) .
C100 C102 1.422(10) .
C102 N103 1.378(9) .
N103 N104 1.353(7) .
N104 C105 1.369(9) .
C105 C107 1.497(9) .
C106 C107 1.3900 .
C106 C111 1.3900 .
C107 C108 1.3900 .
C108 C109 1.3900 .
C109 C110 1.3900 .
C110 C111 1.3900 .
C110 C115 1.3900 .
C111 N112 1.3900 .
N112 C113 1.3900 .
C113 C114 1.3900 .
C113 C116 1.459(8) .
C114 C115 1.3900 .
C116 N117 1.337(9) .
N117 C118 1.393(8) .
C118 N119 1.296(8) .
C118 C127 1.418(9) .
N119 C120 1.315(8) .
C120 N121 1.365(8) .
C120 C125 1.458(9) .
N121 C122 1.347(7) .
C122 C123 1.400(8) .
C122 C128 1.531(9) .
C123 C124 1.346(8) .
C124 C125 1.410(9) .
C125 C126 1.389(9) .
C126 C127 1.344(9) .
C128 N129 1.359(8) .
N129 C130 1.390(7) .
C130 N131 1.300(7) .
C130 C139 1.423(9) .
N131 C132 1.384(8) .
C132 N133 1.355(8) .
C132 C137 1.355(9) .
N133 C134 1.321(8) .
C134 C135 1.388(10) .
C134 C140 1.473(12) .
C135 C136 1.378(11) .
C136 C137 1.444(10) .
C137 C138 1.394(9) .
C138 C139 1.347(8) .
C140 N141 1.310(11) .
N141 C142 1.447(11) .
C142 N143 1.312(10) .
C142 C147 1.407(11) .
N143 C144 1.352(11) .
C144 C145 1.401(11) .
C144 N148 1.377(11) .
C145 C146 1.375(12) .
C146 C147 1.366(13) .
N148 C149 1.350(11) .
C148 C290 1.326(19) .
C148 C190 1.428(12) .
C148 C275 1.565(12) .
C149 C150 1.500(14) .
C150 N151 1.336(12) .
C150 C159 1.380(13) .
N151 C152 1.295(13) .
C152 C157 1.401(14) .
C152 C153 1.524(15) .
C153 C154 1.291(18) .
C153 N160 1.459(15) .
C154 C155 1.418(18) .
C155 C156 1.365(15) .
C156 C157 1.455(15) .
C157 C158 1.396(13) .
C158 C159 1.345(15) .
N160 C161 1.370(17) .
C160 C248 1.443(15) .
C161 C162 1.39(3) .
C162 N163 1.30(3) .
C162 C171 1.499(19) .
N163 C164 1.39(2) .
C7M O1M 1.395(9) .
C7M O7M 1.452(9) .
C164 C165 1.50(2) .
C164 C169 1.61(3) .
C165 C166 1.28(2) .
C165 N172 1.62(3) .
C166 C167 1.527(19) .
C167 C168 1.29(3) .
C168 C169 1.37(3) .
C169 C170 1.61(3) .
C170 C171 1.39(2) .
N172 C173 1.34(3) .
C173 C175 1.326(18) .
N174 C175 1.3900 .
N174 C179 1.3900 .
C175 C176 1.3900 .
C176 C177 1.3900 .
C177 C178 1.3900 .
C178 C179 1.3900 .
C178 C183 1.3900 .
C179 C180 1.3900 .
C180 C181 1.3900 .
C180 N523 1.405(13) .
C181 C182 1.3900 .
C182 C183 1.3900 .
C184 C203 1.471(10) .
C1M O1M 1.470(8) .
C1M C2M 1.542(10) .
C187 C226 1.610(15) .
C2M O2M 1.441(8) .
C192 C240 1.397(15) .
C192 C271 1.520(16) .
C192 C194 1.587(17) .
C198 C258 1.555(15) .
C203 C232 1.536(11) .
C203 C260 1.565(14) .
C208 C920 1.536(18) .
C222 C226 1.42(2) .
C226 C253 1.625(14) .
C231 C993 1.48(2) .
C231 C992 1.56(2) .
C231 C254 1.648(19) .
C235 C980 1.557(19) .
C247 C999 1.19(4) .
C248 C667 1.54(3) .
C248 C445 1.65(2) .
C255 C259 1.430(16) .
C255 C500 1.57(2) .
C255 C283 1.635(16) .
C258 C994 1.49(2) .
C258 C648 1.67(2) .
C261 C288 1.681(17) .
C288 C555 1.573(13) .
C288 C941 1.505(16) .
C566 C963 1.485(19) .
C566 C964 1.68(3) .
C566 C930 1.80(3) .
C645 C788 1.174(13) .
C699 C788 1.553(14) .
C788 C986 1.443(14) .
C877 C999 1.56(2) .
C920 C921 1.59(3) .
C920 C922 1.59(2) .
C980 C981 1.65(2) .
C980 C982 1.73(2) .
C990 C999 1.66(5) .
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
C10 C1 C2 C3 -1.6(19) . . . .
C10 C1 C2 N1 177.3(11) . . . .
O1 N1 C2 C1 -72.3(10) . . . .
O2 N1 C2 C1 113.6(9) . . . .
O1 N1 C2 C3 106.7(9) . . . .
O2 N1 C2 C3 -67.4(10) . . . .
C1 C2 C3 N4 -179.2(10) . . . .
N1 C2 C3 N4 1.9(12) . . . .
C1 C2 C3 C8 3.3(16) . . . .
N1 C2 C3 C8 -175.5(8) . . . .
C2 C3 N4 C5 -178.9(7) . . . .
C8 C3 N4 C5 -1.7(12) . . . .
C3 N4 C5 C6 3.4(11) . . . .
C3 N4 C5 C11 177.7(6) . . . .
N4 C5 C6 C7 -7.4(13) . . . .
C11 C5 C6 C7 178.6(9) . . . .
C5 C6 C7 O3 -174.5(10) . . . .
C5 C6 C7 C8 9.7(16) . . . .
C194 O3 C7 C6 23.7(18) . . . .
C194 O3 C7 C8 -160.1(11) . . . .
N4 C3 C8 C9 -179.6(9) . . . .
C2 C3 C8 C9 -2.4(14) . . . .
N4 C3 C8 C7 4.1(15) . . . .
C2 C3 C8 C7 -178.7(10) . . . .
C6 C7 C8 C3 -8.3(17) . . . .
O3 C7 C8 C3 175.2(8) . . . .
C6 C7 C8 C9 176.0(11) . . . .
O3 C7 C8 C9 -0.5(19) . . . .
C3 C8 C9 C10 0(2) . . . .
C7 C8 C9 C10 175.9(15) . . . .
C8 C9 C10 C1 2(3) . . . .
C2 C1 C10 C9 -1(2) . . . .
N4 C5 C11 O4 -150.0(7) . . . .
C6 C5 C11 O4 24.8(11) . . . .
N4 C5 C11 N12 31.0(9) . . . .
C6 C5 C11 N12 -154.2(7) . . . .
O4 C11 N12 C13 -0.5(11) . . . .
C5 C11 N12 C13 178.6(7) . . . .
C11 N12 C13 C22 6.4(11) . . . .
C11 N12 C13 C14 -177.5(6) . . . .
C22 C13 C14 N15 -177.8(6) . . . .
N12 C13 C14 N15 6.0(8) . . . .
C22 C13 C14 C19 1.8(10) . . . .
N12 C13 C14 C19 -174.4(6) . . . .
C13 C14 N15 C16 -179.0(6) . . . .
C19 C14 N15 C16 1.4(9) . . . .
C14 N15 C16 C17 3.2(9) . . . .
C14 N15 C16 C23 179.3(5) . . . .
N15 C16 C17 C18 -2.8(10) . . . .
C23 C16 C17 C18 -178.8(6) . . . .
C208 O5 C18 C17 -7.2(11) . . . .
C208 O5 C18 C19 174.6(7) . . . .
C16 C17 C18 O5 179.8(7) . . . .
C16 C17 C18 C19 -2.1(10) . . . .
N15 C14 C19 C20 177.4(6) . . . .
C13 C14 C19 C20 -2.2(9) . . . .
N15 C14 C19 C18 -6.1(10) . . . .
C13 C14 C19 C18 174.4(6) . . . .
O5 C18 C19 C20 0.9(11) . . . .
C17 C18 C19 C20 -177.4(7) . . . .
O5 C18 C19 C14 -175.5(6) . . . .
C17 C18 C19 C14 6.3(10) . . . .
C14 C19 C20 C21 0.7(10) . . . .
C18 C19 C20 C21 -175.7(8) . . . .
C19 C20 C21 C22 1.4(12) . . . .
N12 C13 C22 C21 176.2(7) . . . .
C14 C13 C22 C21 0.2(10) . . . .
C20 C21 C22 C13 -1.8(12) . . . .
N15 C16 C23 O6 -158.3(6) . . . .
C17 C16 C23 O6 18.0(9) . . . .
N15 C16 C23 N24 25.7(7) . . . .
C17 C16 C23 N24 -158.0(6) . . . .
O6 C23 N24 C25 13.8(10) . . . .
C16 C23 N24 C25 -170.3(6) . . . .
C23 N24 C25 C34 -5.3(10) . . . .
C23 N24 C25 C26 168.9(6) . . . .
C34 C25 C26 N27 -175.4(6) . . . .
N24 C25 C26 N27 10.2(8) . . . .
C34 C25 C26 C31 3.4(10) . . . .
N24 C25 C26 C31 -171.0(6) . . . .
C31 C26 N27 C28 1.2(9) . . . .
C25 C26 N27 C28 179.9(6) . . . .
C26 N27 C28 C29 0.8(10) . . . .
C26 N27 C28 C35 -178.6(6) . . . .
N27 C28 C29 C30 -0.6(12) . . . .
C35 C28 C29 C30 178.8(7) . . . .
C28 C29 C30 O7 173.3(7) . . . .
C28 C29 C30 C31 -1.5(12) . . . .
C187 O7 C30 C29 4.6(12) . . . .
C187 O7 C30 C31 179.4(7) . . . .
N27 C26 C31 C32 173.3(6) . . . .
C25 C26 C31 C32 -5.4(10) . . . .
N27 C26 C31 C30 -3.1(10) . . . .
C25 C26 C31 C30 178.1(6) . . . .
C29 C30 C31 C32 -173.0(7) . . . .
O7 C30 C31 C32 11.7(11) . . . .
C29 C30 C31 C26 3.2(11) . . . .
O7 C30 C31 C26 -172.1(7) . . . .
C26 C31 C32 C33 1.2(10) . . . .
C30 C31 C32 C33 177.4(7) . . . .
C31 C32 C33 C34 4.8(10) . . . .
N24 C25 C34 C33 176.3(6) . . . .
C26 C25 C34 C33 2.6(10) . . . .
C32 C33 C34 C25 -6.8(10) . . . .
C29 C28 C35 O8 10.7(11) . . . .
N27 C28 C35 O8 -169.9(6) . . . .
C29 C28 C35 N36 -169.3(7) . . . .
N27 C28 C35 N36 10.1(9) . . . .
O8 C35 N36 C37 14.3(12) . . . .
C28 C35 N36 C37 -165.7(6) . . . .
C35 N36 C37 N38 174.3(7) . . . .
C35 N36 C37 C42 -1.8(11) . . . .
C42 C37 N38 C39 0.0(11) . . . .
N36 C37 N38 C39 -175.9(6) . . . .
C37 N38 C39 N43 -176.0(7) . . . .
C37 N38 C39 C40 2.8(11) . . . .
N38 C39 C40 C41 -4.6(12) . . . .
N43 C39 C40 C41 174.1(7) . . . .
C39 C40 C41 C42 3.7(12) . . . .
N38 C37 C42 C41 -0.7(11) . . . .
N36 C37 C42 C41 174.9(7) . . . .
C40 C41 C42 C37 -1.4(12) . . . .
N38 C39 N43 C44 -167.7(7) . . . .
C40 C39 N43 C44 13.5(12) . . . .
C39 N43 C44 O9 -6.2(13) . . . .
C39 N43 C44 C45 175.5(8) . . . .
O9 C44 C45 N46 173.7(8) . . . .
N43 C44 C45 N46 -7.9(11) . . . .
O9 C44 C45 C54 -1.4(13) . . . .
N43 C44 C45 C54 177.0(9) . . . .
C54 C45 N46 C47 -4.8(14) . . . .
C44 C45 N46 C47 -179.5(8) . . . .
C45 N46 C47 N11 178.2(8) . . . .
C45 N46 C47 C52 1.9(15) . . . .
C49 N11 C47 N46 179.0(9) . . . .
C49 N11 C47 C52 -4.6(15) . . . .
C47 N11 C49 C50 -1.6(18) . . . .
C47 N11 C49 N55 176.6(8) . . . .
N11 C49 C50 C51 8(2) . . . .
N55 C49 C50 C51 -170.2(15) . . . .
C49 C50 C51 C52 -8(3) . . . .
N46 C47 C52 C51 -179.6(13) . . . .
N11 C47 C52 C51 4.3(19) . . . .
N46 C47 C52 C53 -1(2) . . . .
N11 C47 C52 C53 -177.3(13) . . . .
C50 C51 C52 C47 2(3) . . . .
C50 C51 C52 C53 -175.9(18) . . . .
C261 O10 C53 C54 -19(3) . . . .
C261 O10 C53 C52 161.6(15) . . . .
C47 C52 C53 O10 -176.8(15) . . . .
C51 C52 C53 O10 1(3) . . . .
C47 C52 C53 C54 4(2) . . . .
C51 C52 C53 C54 -178.4(17) . . . .
O10 C53 C54 C45 174.1(17) . . . .
C52 C53 C54 C45 -6(3) . . . .
N46 C45 C54 C53 7(2) . . . .
C44 C45 C54 C53 -177.7(14) . . . .
N11 C49 N55 C56 -169.0(11) . . . .
C50 C49 N55 C56 9(2) . . . .
C49 N55 C56 O11 0(2) . . . .
C49 N55 C56 C57 173.8(10) . . . .
O11 C56 C57 N58 -178.3(8) . . . .
N55 C56 C57 N58 7.0(14) . . . .
O11 C56 C57 C66 -0.7(14) . . . .
N55 C56 C57 C66 -175.4(10) . . . .
C66 C57 N58 C59 0.3(14) . . . .
C56 C57 N58 C59 177.8(7) . . . .
C57 N58 C59 N60 -176.5(7) . . . .
C57 N58 C59 C64 1.0(12) . . . .
N58 C59 N60 C61 179.4(7) . . . .
C64 C59 N60 C61 1.9(11) . . . .
C59 N60 C61 C62 3.3(11) . . . .
C59 N60 C61 N67 177.6(6) . . . .
N60 C61 C62 C63 -2.3(12) . . . .
N67 C61 C62 C63 -176.0(7) . . . .
C61 C62 C63 C64 -4.2(13) . . . .
N60 C59 C64 C65 179.4(8) . . . .
N58 C59 C64 C65 2.0(13) . . . .
N60 C59 C64 C63 -7.6(13) . . . .
N58 C59 C64 C63 175.0(8) . . . .
C62 C63 C64 C65 -178.7(9) . . . .
C62 C63 C64 C59 8.8(13) . . . .
C930 O12 C65 C66 2.1(18) . . . .
C930 O12 C65 C64 176.5(12) . . . .
C59 C64 C65 O12 178.6(9) . . . .
C63 C64 C65 O12 6.3(15) . . . .
C59 C64 C65 C66 -6.7(16) . . . .
C63 C64 C65 C66 -179.0(10) . . . .
O12 C65 C66 C57 -178.4(10) . . . .
C64 C65 C66 C57 7.6(16) . . . .
N58 C57 C66 C65 -4.6(16) . . . .
C56 C57 C66 C65 178.1(9) . . . .
N60 C61 N67 C68 170.1(6) . . . .
C62 C61 N67 C68 -15.4(12) . . . .
C61 N67 C68 O13 5.0(11) . . . .
C61 N67 C68 C69 -177.1(6) . . . .
O13 C68 C69 N70 -174.4(6) . . . .
N67 C68 C69 N70 7.6(8) . . . .
O13 C68 C69 C78 -2.3(10) . . . .
N67 C68 C69 C78 179.8(6) . . . .
C78 C69 N70 C71 5.9(10) . . . .
C68 C69 N70 C71 177.4(5) . . . .
C69 N70 C71 C76 1.8(9) . . . .
C69 N70 C71 C72 -179.3(6) . . . .
N70 C71 C72 C73 179.7(6) . . . .
C76 C71 C72 C73 -1.5(10) . . . .
C71 C72 C73 C74 7.2(10) . . . .
C71 C72 C73 C79 -176.2(6) . . . .
C645 O15 C74 C73 -177.4(9) . . . .
C645 O15 C74 C75 5.9(12) . . . .
C72 C73 C74 O15 172.7(6) . . . .
C79 C73 C74 O15 -3.4(11) . . . .
C72 C73 C74 C75 -10.6(10) . . . .
C79 C73 C74 C75 173.4(7) . . . .
O15 C74 C75 C76 -175.5(6) . . . .
C73 C74 C75 C76 8.0(11) . . . .
C74 C75 C76 C71 -2.0(10) . . . .
C74 C75 C76 C77 -178.9(7) . . . .
N70 C71 C76 C75 177.5(6) . . . .
C72 C71 C76 C75 -1.2(10) . . . .
N70 C71 C76 C77 -5.5(10) . . . .
C72 C71 C76 C77 175.7(7) . . . .
C184 O14 C77 C78 -4.0(10) . . . .
C184 O14 C77 C76 172.6(6) . . . .
C75 C76 C77 O14 1.6(10) . . . .
C71 C76 C77 O14 -175.2(6) . . . .
C75 C76 C77 C78 178.5(6) . . . .
C71 C76 C77 C78 1.7(10) . . . .
O14 C77 C78 C69 -178.3(6) . . . .
C76 C77 C78 C69 5.2(10) . . . .
N70 C69 C78 C77 -9.6(10) . . . .
C68 C69 C78 C77 179.3(6) . . . .
C72 C73 C79 O16 5.0(11) . . . .
C74 C73 C79 O16 -178.9(7) . . . .
C72 C73 C79 N80 179.8(6) . . . .
C74 C73 C79 N80 -4.1(11) . . . .
O16 C79 N80 N81 -3.8(11) . . . .
C73 C79 N80 N81 -178.8(6) . . . .
C79 N80 N81 C82 -172.7(8) . . . .
N80 N81 C82 O17 6.1(14) . . . .
N80 N81 C82 C89 -174.4(8) . . . .
C89 N84 C85 C86 2.9(14) . . . .
C89 N84 C85 C90 -178.6(8) . . . .
N84 C85 C86 C87 -5.1(14) . . . .
C90 C85 C86 C87 176.4(8) . . . .
C85 C86 C87 C88 4.7(14) . . . .
C86 C87 C88 C89 -2.3(15) . . . .
C85 N84 C89 C88 -0.3(15) . . . .
C85 N84 C89 C82 -176.7(9) . . . .
C87 C88 C89 N84 0.1(16) . . . .
C87 C88 C89 C82 176.4(10) . . . .
O17 C82 C89 N84 169.1(10) . . . .
N81 C82 C89 N84 -10.4(14) . . . .
O17 C82 C89 C88 -7.4(17) . . . .
N81 C82 C89 C88 173.2(9) . . . .
C86 C85 C90 N95 9.3(12) . . . .
N84 C85 C90 N95 -169.2(8) . . . .
C86 C85 C90 C91 -170.2(8) . . . .
N84 C85 C90 C91 11.2(12) . . . .
N95 C90 C91 C92 -0.7(11) . . . .
C85 C90 C91 C92 178.8(7) . . . .
C90 C91 C92 C93 4.6(10) . . . .
C91 C92 C93 N94 -7.6(10) . . . .
C91 C92 C93 C96 172.9(6) . . . .
C92 C93 N94 N95 6.1(10) . . . .
C96 C93 N94 N95 -174.4(6) . . . .
C93 N94 N95 C90 -1.5(10) . . . .
C91 C90 N95 N94 -0.9(11) . . . .
C85 C90 N95 N94 179.5(7) . . . .
N94 C93 C96 N101 -162.7(6) . . . .
C92 C93 C96 N101 16.8(9) . . . .
N94 C93 C96 C97 17.9(9) . . . .
C92 C93 C96 C97 -162.6(7) . . . .
N101 C96 C97 C98 1.7(10) . . . .
C93 C96 C97 C98 -179.0(6) . . . .
C96 C97 C98 C99 0.1(11) . . . .
O4M C4M C5M O5M 64.4(7) . . . .
C1M C4M C5M O5M -177.3(5) . . . .
O4M C4M C5M C6M -173.4(6) . . . .
C1M C4M C5M C6M -55.1(8) . . . .
O6M C6M C5M O5M 55.1(8) . . . .
C7M C6M C5M O5M 175.4(6) . . . .
O6M C6M C5M C4M -67.2(8) . . . .
C7M C6M C5M C4M 53.1(8) . . . .
C97 C98 C99 C100 -2.2(12) . . . .
C98 C99 C100 N101 2.7(12) . . . .
C98 C99 C100 C102 -174.9(8) . . . .
C99 C100 N101 C96 -0.9(10) . . . .
C102 C100 N101 C96 176.7(7) . . . .
C97 C96 N101 C100 -1.3(10) . . . .
C93 C96 N101 C100 179.4(6) . . . .
N101 C100 C102 O18 177.5(9) . . . .
C99 C100 C102 O18 -4.8(14) . . . .
N101 C100 C102 N103 -5.4(11) . . . .
C99 C100 C102 N103 172.3(8) . . . .
O18 C102 N103 N104 2.2(13) . . . .
C100 C102 N103 N104 -175.2(8) . . . .
C102 N103 N104 C105 -179.8(8) . . . .
N103 N104 C105 O19 3.2(12) . . . .
N103 N104 C105 C107 180.0(7) . . . .
C111 C106 C107 C108 0.0 . . . .
C111 C106 C107 C105 -174.1(5) . . . .
O19 C105 C107 C106 -16.2(11) . . . .
N104 C105 C107 C106 167.3(6) . . . .
O19 C105 C107 C108 170.4(7) . . . .
N104 C105 C107 C108 -6.1(10) . . . .
C247 O20 C108 C109 -0.9(12) . . . .
C247 O20 C108 C107 178.1(8) . . . .
C106 C107 C108 O20 -179.1(7) . . . .
C105 C107 C108 O20 -6.2(8) . . . .
C106 C107 C108 C109 0.0 . . . .
C105 C107 C108 C109 172.9(6) . . . .
O20 C108 C109 C110 179.0(8) . . . .
C107 C108 C109 C110 0.0 . . . .
C108 C109 C110 C111 0.0 . . . .
C108 C109 C110 C115 180.0 . . . .
C109 C110 C111 N112 180.0 . . . .
C115 C110 C111 N112 0.0 . . . .
C109 C110 C111 C106 0.0 . . . .
C115 C110 C111 C106 180.0 . . . .
C107 C106 C111 N112 180.0 . . . .
C107 C106 C111 C110 0.0 . . . .
C110 C111 N112 C113 0.0 . . . .
C106 C111 N112 C113 180.0 . . . .
C111 N112 C113 C114 0.0 . . . .
C111 N112 C113 C116 177.1(6) . . . .
N112 C113 C114 C115 0.0 . . . .
C116 C113 C114 C115 -177.0(6) . . . .
C113 C114 C115 C110 0.0 . . . .
C113 C114 C115 O21 -173.2(8) . . . .
C109 C110 C115 C114 180.0 . . . .
C111 C110 C115 C114 0.0 . . . .
C109 C110 C115 O21 -6.3(7) . . . .
C111 C110 C115 O21 173.7(7) . . . .
C254 O21 C115 C114 -2.9(15) . . . .
C254 O21 C115 C110 -176.4(11) . . . .
C114 C113 C116 O22 0.9(10) . . . .
N112 C113 C116 O22 -176.1(6) . . . .
C114 C113 C116 N117 -175.1(5) . . . .
N112 C113 C116 N117 7.8(9) . . . .
O22 C116 N117 C118 -5.5(15) . . . .
C113 C116 N117 C118 170.2(7) . . . .
C116 N117 C118 N119 -176.4(8) . . . .
C116 N117 C118 C127 5.6(12) . . . .
N117 C118 N119 C120 177.5(6) . . . .
C127 C118 N119 C120 -4.6(12) . . . .
C118 N119 C120 N121 -177.7(6) . . . .
C118 N119 C120 C125 3.5(11) . . . .
N119 C120 N121 C122 177.8(6) . . . .
C125 C120 N121 C122 -3.4(9) . . . .
C120 N121 C122 C123 0.8(9) . . . .
C120 N121 C122 C128 -178.1(6) . . . .
N121 C122 C123 C124 0.4(10) . . . .
C128 C122 C123 C124 179.3(6) . . . .
C122 C123 C124 O23 -178.1(6) . . . .
C122 C123 C124 C125 1.0(10) . . . .
C198 O23 C124 C123 6.7(11) . . . .
C198 O23 C124 C125 -172.5(7) . . . .
C123 C124 C125 C126 -178.0(8) . . . .
O23 C124 C125 C126 1.3(11) . . . .
C123 C124 C125 C120 -3.6(10) . . . .
O23 C124 C125 C120 175.7(6) . . . .
N119 C120 C125 C126 -1.4(11) . . . .
N121 C120 C125 C126 179.9(7) . . . .
N119 C120 C125 C124 -176.4(7) . . . .
N121 C120 C125 C124 4.8(10) . . . .
C124 C125 C126 C127 174.8(8) . . . .
C120 C125 C126 C127 0.1(12) . . . .
C125 C126 C127 C118 -0.9(13) . . . .
N119 C118 C127 C126 3.3(12) . . . .
N117 C118 C127 C126 -178.9(8) . . . .
N121 C122 C128 O24 -178.9(6) . . . .
C123 C122 C128 O24 2.2(9) . . . .
N121 C122 C128 N129 4.6(8) . . . .
C123 C122 C128 N129 -174.4(6) . . . .
O24 C128 N129 C130 1.7(11) . . . .
C122 C128 N129 C130 177.9(5) . . . .
C128 N129 C130 N131 -177.8(6) . . . .
C128 N129 C130 C139 1.9(9) . . . .
N129 C130 N131 C132 178.1(5) . . . .
C139 C130 N131 C132 -1.5(9) . . . .
C130 N131 C132 N133 178.4(7) . . . .
C130 N131 C132 C137 -2.9(10) . . . .
C137 C132 N133 C134 -0.7(13) . . . .
N131 C132 N133 C134 178.0(8) . . . .
C132 N133 C134 C135 0.3(15) . . . .
C132 N133 C134 C140 -177.9(9) . . . .
N133 C134 C135 C136 0.4(15) . . . .
C140 C134 C135 C136 178.4(10) . . . .
C190 O25 C136 C135 12.0(14) . . . .
C190 O25 C136 C137 -166.4(8) . . . .
C134 C135 C136 O25 -178.9(10) . . . .
C134 C135 C136 C137 -0.5(14) . . . .
N133 C132 C137 C136 0.5(13) . . . .
N131 C132 C137 C136 -178.2(7) . . . .
N133 C132 C137 C138 -177.7(8) . . . .
N131 C132 C137 C138 3.6(12) . . . .
O25 C136 C137 C132 178.7(8) . . . .
C135 C136 C137 C132 0.2(13) . . . .
O25 C136 C137 C138 -3.1(13) . . . .
C135 C136 C137 C138 178.3(8) . . . .
C132 C137 C138 C139 0.1(12) . . . .
C136 C137 C138 C139 -178.0(8) . . . .
C137 C138 C139 C130 -4.3(11) . . . .
N131 C130 C139 C138 5.2(10) . . . .
N129 C130 C139 C138 -174.4(6) . . . .
N133 C134 C140 O26 -167.1(11) . . . .
C135 C134 C140 O26 14.6(17) . . . .
N133 C134 C140 N141 9.2(17) . . . .
C135 C134 C140 N141 -169.1(11) . . . .
O26 C140 N141 C142 -17(2) . . . .
C134 C140 N141 C142 166.8(10) . . . .
C140 N141 C142 N143 -173.8(12) . . . .
C140 N141 C142 C147 9.3(18) . . . .
N141 C142 N143 C144 -178.7(8) . . . .
C147 C142 N143 C144 -1.9(16) . . . .
C142 N143 C144 C145 1.4(13) . . . .
C142 N143 C144 N148 -175.8(8) . . . .
N148 C144 C145 C146 175.1(9) . . . .
N143 C144 C145 C146 -1.7(14) . . . .
C144 C145 C146 C147 2.5(16) . . . .
N143 C142 C147 C146 2.6(17) . . . .
N141 C142 C147 C146 179.1(10) . . . .
C145 C146 C147 C142 -2.8(16) . . . .
C145 C144 N148 C149 -6.3(15) . . . .
N143 C144 N148 C149 170.8(7) . . . .
C144 N148 C149 O27 11.3(13) . . . .
C144 N148 C149 C150 -169.3(9) . . . .
O27 C149 C150 N151 -160.9(8) . . . .
N148 C149 C150 N151 19.7(12) . . . .
O27 C149 C150 C159 19.7(13) . . . .
N148 C149 C150 C159 -159.8(8) . . . .
C159 C150 N151 C152 -4.7(15) . . . .
C149 C150 N151 C152 176.0(9) . . . .
C150 N151 C152 C157 8.1(16) . . . .
C150 N151 C152 C153 174.0(9) . . . .
N151 C152 C153 C154 -178.7(14) . . . .
C157 C152 C153 C154 -11.1(18) . . . .
N151 C152 C153 N160 15.3(13) . . . .
C157 C152 C153 N160 -177.1(9) . . . .
N160 C153 C154 C155 171.8(15) . . . .
C152 C153 C154 C155 9(3) . . . .
C153 C154 C155 C156 -5(3) . . . .
C154 C155 C156 C157 4(3) . . . .
N151 C152 C157 C158 -11.8(17) . . . .
C153 C152 C157 C158 -178.5(9) . . . .
N151 C152 C157 C156 176.0(12) . . . .
C153 C152 C157 C156 9.4(15) . . . .
C155 C156 C157 C158 -178.7(15) . . . .
C155 C156 C157 C152 -7(2) . . . .
C235 O28 C158 C159 -12.2(16) . . . .
C235 O28 C158 C157 179.7(10) . . . .
C152 C157 C158 C159 11.2(16) . . . .
C156 C157 C158 C159 -176.9(12) . . . .
C152 C157 C158 O28 -180.0(9) . . . .
C156 C157 C158 O28 -8.0(16) . . . .
O28 C158 C159 C150 -175.8(10) . . . .
C157 C158 C159 C150 -8.1(16) . . . .
N151 C150 C159 C158 5.1(16) . . . .
C149 C150 C159 C158 -175.6(10) . . . .
C154 C153 N160 C161 3(2) . . . .
C152 C153 N160 C161 167.8(12) . . . .
C177 O32 C160 C248 175.7(11) . . . .
C153 N160 C161 C162 -176.2(13) . . . .
C153 N160 C161 O29 13.8(18) . . . .
O29 C161 C162 N163 -167.8(13) . . . .
N160 C161 C162 N163 24(2) . . . .
O29 C161 C162 C171 8(2) . . . .
N160 C161 C162 C171 -160.4(11) . . . .
C161 C162 N163 C164 177.3(11) . . . .
C171 C162 N163 C164 2(3) . . . .
O6M C6M C7M O1M 66.8(8) . . . .
C5M C6M C7M O1M -55.0(9) . . . .
O6M C6M C7M O7M -169.5(6) . . . .
C5M C6M C7M O7M 68.7(8) . . . .
C162 N163 C164 C165 -179.2(15) . . . .
C162 N163 C164 C169 6(2) . . . .
N163 C164 C165 C166 -155(3) . . . .
C169 C164 C165 C166 21(3) . . . .
N163 C164 C165 N172 6(2) . . . .
C169 C164 C165 N172 -178.4(9) . . . .
N172 C165 C166 C167 178.3(16) . . . .
C164 C165 C166 C167 -27(3) . . . .
C165 C166 C167 C168 16(3) . . . .
C166 C167 C168 C169 -4(4) . . . .
C167 C168 C169 C170 -179.5(19) . . . .
C167 C168 C169 C164 -4(3) . . . .
N163 C164 C169 C168 175.5(14) . . . .
C165 C164 C169 C168 -1.1(18) . . . .
N163 C164 C169 C170 -7.9(15) . . . .
C165 C164 C169 C170 175.5(11) . . . .
C259 O30 C170 C171 -0.3(14) . . . .
C259 O30 C170 C169 176.8(10) . . . .
C168 C169 C170 C171 -179.8(16) . . . .
C164 C169 C170 C171 4(2) . . . .
C168 C169 C170 O30 4(2) . . . .
C164 C169 C170 O30 -172.2(7) . . . .
O30 C170 C171 C162 178.2(8) . . . .
C169 C170 C171 C162 2.0(18) . . . .
C161 C162 C171 C170 178.7(11) . . . .
N163 C162 C171 C170 -6.1(19) . . . .
C166 C165 N172 C173 -17(3) . . . .
C164 C165 N172 C173 179.1(14) . . . .
C165 N172 C173 O31 14(3) . . . .
C165 N172 C173 C175 -175.7(14) . . . .
N172 C173 C175 N174 19(2) . . . .
O31 C173 C175 N174 -170.7(17) . . . .
N172 C173 C175 C176 -162.5(13) . . . .
O31 C173 C175 C176 8(3) . . . .
C179 N174 C175 C173 178.6(10) . . . .
C179 N174 C175 C176 0.0 . . . .
C173 C175 C176 C177 -178.4(11) . . . .
N174 C175 C176 C177 0.0 . . . .
C175 C176 C177 C178 0.0 . . . .
C175 C176 C177 O32 177.0(6) . . . .
C160 O32 C177 C178 175.3(13) . . . .
C160 O32 C177 C176 -1.7(16) . . . .
C176 C177 C178 C179 0.0 . . . .
O32 C177 C178 C179 -176.9(6) . . . .
C176 C177 C178 C183 180.0 . . . .
O32 C177 C178 C183 3.1(6) . . . .
C177 C178 C179 C180 180.0 . . . .
C183 C178 C179 C180 0.0 . . . .
C177 C178 C179 N174 0.0 . . . .
C183 C178 C179 N174 180.0 . . . .
C175 N174 C179 C178 0.0 . . . .
C175 N174 C179 C180 180.0 . . . .
C178 C179 C180 C181 0.0 . . . .
N174 C179 C180 C181 180.0 . . . .
C178 C179 C180 N523 -163.7(7) . . . .
N174 C179 C180 N523 16.3(7) . . . .
C179 C180 C181 C182 0.0 . . . .
N523 C180 C181 C182 161.7(9) . . . .
C180 C181 C182 C183 0.0 . . . .
C181 C182 C183 C178 0.0 . . . .
C179 C178 C183 C182 0.0 . . . .
C177 C178 C183 C182 180.0 . . . .
C77 O14 C184 C203 -177.9(6) . . . .
C5M C4M C1M O1M 53.9(8) . . . .
O4M C4M C1M O1M 175.7(6) . . . .
C5M C4M C1M C2M 167.5(6) . . . .
O4M C4M C1M C2M -70.7(8) . . . .
C30 O7 C187 C226 -161.9(8) . . . .
C290 C148 C190 O25 -50.7(17) . . . .
C275 C148 C190 O25 179.6(9) . . . .
C136 O25 C190 C148 174.0(9) . . . .
O1M C1M C2M O2M -66.1(7) . . . .
C4M C1M C2M O2M 178.4(6) . . . .
C7 O3 C194 C192 152.8(11) . . . .
C240 C192 C194 O3 173.3(12) . . . .
C271 C192 C194 O3 -57.9(18) . . . .
C124 O23 C198 C258 164.6(11) . . . .
O14 C184 C203 C232 60.1(12) . . . .
O14 C184 C203 C260 178.9(7) . . . .
C18 O5 C208 C920 -151.6(12) . . . .
O7 C187 C226 C222 -59.7(13) . . . .
O7 C187 C226 C253 -172.7(10) . . . .
C158 O28 C235 C980 -178.4(11) . . . .
C108 O20 C247 C999 175(3) . . . .
O32 C160 C248 C667 -177(2) . . . .
O32 C160 C248 C445 52(2) . . . .
C115 O21 C254 C231 159.7(11) . . . .
C993 C231 C254 O21 170.6(13) . . . .
C992 C231 C254 O21 -55.1(18) . . . .
O23 C198 C258 C994 -52.5(18) . . . .
O23 C198 C258 C648 -171(2) . . . .
C500 C255 C259 O30 177.6(10) . . . .
C283 C255 C259 O30 62.6(13) . . . .
C170 O30 C259 C255 -170.5(8) . . . .
C53 O10 C261 C288 -119(2) . . . .
O10 C261 C288 C555 142(3) . . . .
O10 C261 C288 C941 -36(3) . . . .
C181 C180 N523 O33 40.3(13) . . . .
C179 C180 N523 O33 -156.9(9) . . . .
C181 C180 N523 O34 -139.1(12) . . . .
C179 C180 N523 O34 23.8(15) . . . .
O7M C7M O1M C1M -61.6(8) . . . .
C6M C7M O1M C1M 60.9(8) . . . .
C2M C1M O1M C7M -177.9(6) . . . .
C4M C1M O1M C7M -58.6(8) . . . .
C74 O15 C645 C788 -161.7(17) . . . .
O15 C645 C788 C986 19(4) . . . .
O15 C645 C788 C699 -169.9(14) . . . .
O5 C208 C920 C921 -54.3(17) . . . .
O5 C208 C920 C922 -179.5(13) . . . .
C65 O12 C930 C566 154.7(14) . . . .
C963 C566 C930 O12 66(2) . . . .
C964 C566 C930 O12 -165(3) . . . .
O28 C235 C980 C981 71.0(15) . . . .
O28 C235 C980 C982 175.3(13) . . . .
O20 C247 C999 C877 62(4) . . . .
O20 C247 C999 C990 -41(4) . . . .
