#------------------------------------------------------------------------------
#$Date: 2019-06-13 10:15:18 +0300 (Thu, 13 Jun 2019) $
#$Revision: 215916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551387.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_1551387
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            'C205 H206 N40 O45'
_chemical_formula_weight         3950.09
_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
_cell_angle_alpha                117.362(3)
_cell_angle_beta                 93.860(8)
_cell_angle_gamma                103.065(6)
_cell_formula_units_Z            2
_cell_length_a                   20.683
_cell_length_b                   24.67620(10)
_cell_length_c                   25.9639(19)
_cell_measurement_reflns_used    974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.418
_cell_measurement_theta_min      1.954
_cell_volume                     11237.4(11)
_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 0.924
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'partial chi'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54148
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            158611
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.651
_diffrn_reflns_theta_max         72.418
_diffrn_reflns_theta_min         1.954
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       prism
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00002
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.350
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2538
_refine_ls_number_reflns         39576
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.354
_refine_ls_R_factor_all          0.2346
_refine_ls_R_factor_gt           0.1719
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.030
_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          0.4644
_refine_ls_wR_factor_ref         0.5136
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14912
_reflns_number_total             39576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2195-s6.cif
_cod_data_source_block           xylose
_cod_original_cell_volume        11237.3(9)
_cod_database_code               1551387
_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, -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
O1 O 0.1001(4) 1.2204(4) 0.3269(3) 0.227(3) Uani 1 1 d . . . . .
O1X O 0.0999(6) 0.7882(5) 0.1449(4) 0.352(8) Uani 1 1 d D . . . .
N1 N 0.1564(6) 1.2471(5) 0.3550(4) 0.199(3) Uani 1 1 d . . . . .
C1 C 0.2127(5) 1.2678(6) 0.3291(5) 0.174(3) Uani 1 1 d . . . . .
C1X C 0.1740(5) 0.7971(6) 0.1639(6) 0.228(5) Uani 1 1 d D . . . .
H1X H 0.1792 0.7540 0.1441 0.274 Uiso 1 1 calc R U . . .
O2 O 0.1734(3) 1.2596(3) 0.4071(4) 0.216(2) Uani 1 1 d . . . . .
O2X O 0.1898(3) 0.8164(4) 0.2203(4) 0.247(3) Uani 1 1 d D . . . .
H2X H 0.1596 0.7971 0.2298 0.371 Uiso 1 1 calc R U . . .
N2 N 0.1615(4) 1.1804(4) 0.2313(4) 0.158(2) Uani 1 1 d . . . . .
C2 C 0.2614(6) 1.3233(6) 0.3684(5) 0.199(3) Uani 1 1 d . . . . .
H2 H 0.2603 1.3437 0.4085 0.239 Uiso 1 1 calc R U . . .
C2X C 0.2340(7) 0.8385(8) 0.1544(8) 0.337(10) Uani 1 1 d D . . . .
O3 O 0.3095(3) 1.2628(3) 0.1657(3) 0.1832(18) Uani 1 1 d . . . . .
O3X O 0.2947(3) 0.8275(3) 0.1603(3) 0.1985(19) Uani 1 1 d D . . . .
H3X H 0.3231 0.8513 0.1535 0.298 Uiso 1 1 calc R U . . .
N3 N 0.0720(4) 1.0627(4) 0.1579(3) 0.1546(17) Uani 1 1 d . . . . .
H3 H 0.0840 1.0779 0.1954 0.186 Uiso 1 1 calc R U . . .
C3 C 0.3154(5) 1.3495(5) 0.3447(5) 0.202(3) Uani 1 1 d . . . . .
H3Y H 0.3514 1.3854 0.3694 0.243 Uiso 1 1 calc R U . . .
C3X C 0.2093(6) 0.8833(7) 0.1340(4) 0.298(10) Uani 1 1 d D . . . .
H3Z H 0.2218 0.9242 0.1708 0.358 Uiso 1 1 calc R U . . .
O4 O 0.1020(3) 1.0696(3) 0.0778(3) 0.1755(18) Uani 1 1 d . . . . .
O4X O 0.2522(4) 0.8916(5) 0.1071(5) 0.292(4) Uani 1 1 d D . . . .
H4X H 0.2341 0.8838 0.0744 0.438 Uiso 1 1 calc R U . . .
N4 N 0.0180(3) 1.0134(3) 0.2236(3) 0.1532(17) Uani 1 1 d . . . . .
C4 C 0.3100(5) 1.3184(6) 0.2847(5) 0.189(3) Uani 1 1 d . . . . .
H4 H 0.3432 1.3355 0.2693 0.226 Uiso 1 1 calc R U . . .
C4X C 0.1386(6) 0.8714(6) 0.1179(4) 0.224(5) Uani 1 1 d D . . . .
H4Z H 0.1254 0.8374 0.0765 0.269 Uiso 1 1 calc R U . . .
O5 O -0.1721(3) 0.8796(3) 0.1564(2) 0.1675(15) Uani 1 1 d . . . . .
O5X O 0.1077(7) 0.9140(5) 0.1218(3) 0.320(6) Uani 1 1 d D . . . .
H5X H 0.1235 0.9311 0.1029 0.479 Uiso 1 1 calc R U . . .
N5 N 0.0845(4) 1.0537(3) 0.3396(3) 0.1597(19) Uani 1 1 d . . . . .
H5 H 0.1059 1.0572 0.3135 0.192 Uiso 1 1 calc R U . . .
C5 C 0.2602(5) 1.2645(5) 0.2452(5) 0.171(3) Uani 1 1 d . . . . .
C5X C 0.0953(7) 0.8469(6) 0.1519(6) 0.293(7) Uani 1 1 d D . . . .
H5XA H 0.1086 0.8783 0.1936 0.351 Uiso 1 1 calc R U . . .
H5XB H 0.0484 0.8427 0.1391 0.351 Uiso 1 1 calc R U . . .
O6 O -0.0119(3) 1.0026(3) 0.3509(2) 0.198(2) Uani 1 1 d . . . . .
N6 N 0.2152(4) 1.1312(4) 0.3643(3) 0.173(2) Uani 1 1 d . . . . .
C6 C 0.2069(5) 1.2353(6) 0.2678(5) 0.170(3) Uani 1 1 d . . . . .
O7 O 0.3146(4) 1.2548(5) 0.5433(3) 0.224(3) Uani 1 1 d D . . . .
N7 N 0.2793(3) 1.1302(4) 0.2742(4) 0.1655(19) Uani 1 1 d . . . . .
H7 H 0.2414 1.1039 0.2700 0.199 Uiso 1 1 calc R U . . .
C7 C 0.1621(5) 1.1540(5) 0.1746(5) 0.158(2) Uani 1 1 d . . . . .
O8 O 0.3664(4) 1.2127(4) 0.3438(3) 0.215(2) Uani 1 1 d . . . . .
N8 N 0.2589(3) 1.0725(4) 0.1734(4) 0.1566(18) Uani 1 1 d . . . . .
C8 C 0.2081(4) 1.1817(5) 0.1482(4) 0.157(2) Uani 1 1 d . . . . .
H8 H 0.2044 1.1635 0.1074 0.188 Uiso 1 1 calc R U . . .
O9 O 0.2458(3) 1.0323(3) 0.0006(3) 0.187(2) Uani 1 1 d . . . . .
N9 N 0.2276(3) 1.0113(4) 0.0750(4) 0.1536(18) Uani 1 1 d . . . . .
H9 H 0.2065 0.9820 0.0822 0.184 Uiso 1 1 calc R U . . .
C9 C 0.3024(4) 1.2280(5) 0.1006(4) 0.191(3) Uani 1 1 d . . . . .
H9A H 0.2633 1.2325 0.0819 0.229 Uiso 1 1 calc R U . . .
H9B H 0.2959 1.1830 0.0869 0.229 Uiso 1 1 calc R U . . .
O10 O 0.0563(2) 0.8689(2) -0.1679(2) 0.1751(16) Uani 1 1 d . . . . .
C10 C 0.3647(5) 1.2547(5) 0.0847(4) 0.180(3) Uani 1 1 d . . . . .
H10 H 0.4025 1.2491 0.1046 0.216 Uiso 1 1 calc R U . . .
O11 O -0.1789(3) 0.7141(3) -0.0570(3) 0.1757(19) Uani 1 1 d . . . . .
N11 N 0.0195(4) 0.8402(4) -0.0022(3) 0.165(2) Uani 1 1 d . . . . .
C11 C 0.3798(4) 1.3259(6) 0.1063(4) 0.209(4) Uani 1 1 d . . . . .
H11A H 0.4143 1.3386 0.0879 0.314 Uiso 1 1 calc R U . . .
H11B H 0.3951 1.3491 0.1485 0.314 Uiso 1 1 calc R U . . .
H11C H 0.3394 1.3349 0.0963 0.314 Uiso 1 1 calc R U . . .
O12 O -0.3003(3) 0.6829(3) 0.1007(3) 0.1707(16) Uani 1 1 d . . . . .
N12 N -0.0734(3) 0.7744(3) 0.0008(3) 0.1588(18) Uani 1 1 d . . . . .
H12 H -0.0489 0.7827 0.0331 0.191 Uiso 1 1 calc R U . . .
C12 C 0.3624(4) 1.2185(5) 0.0211(4) 0.197(3) Uani 1 1 d . . . . .
H12A H 0.3171 1.2063 0.0000 0.296 Uiso 1 1 calc R U . . .
H12B H 0.3759 1.1809 0.0125 0.296 Uiso 1 1 calc R U . . .
H12C H 0.3926 1.2443 0.0092 0.296 Uiso 1 1 calc R U . . .
O13 O -0.0619(3) 0.8467(3) 0.3674(2) 0.1818(18) Uani 1 1 d . . . . .
N13 N -0.1068(3) 0.7610(3) 0.0897(3) 0.1552(18) Uani 1 1 d . . . . .
C13 C 0.1119(4) 1.0935(5) 0.1331(5) 0.159(2) Uani 1 1 d . . . . .
O14 O 0.1594(2) 0.9961(3) 0.5258(2) 0.1827(19) Uani 1 1 d . . . . .
N14 N -0.0688(3) 0.7925(3) 0.1865(4) 0.1618(19) Uani 1 1 d . . . . .
C14 C 0.0162(4) 1.0114(4) 0.1304(4) 0.148(2) Uani 1 1 d . . . . .
O15 O 0.3524(3) 1.0763(3) 0.4525(2) 0.1720(17) Uani 1 1 d . . . . .
N15 N -0.0238(3) 0.8332(3) 0.2831(3) 0.1607(19) Uani 1 1 d . . . . .
H15 H 0.0136 0.8404 0.2715 0.193 Uiso 1 1 calc R U . . .
C15 C -0.0144(4) 0.9855(5) 0.0737(4) 0.160(2) Uani 1 1 d . . . . .
H15X H 0.0058 1.0000 0.0497 0.191 Uiso 1 1 calc R U . . .
O16 O 0.2857(2) 0.9968(3) 0.2718(2) 0.1617(16) Uani 1 1 d . . . . .
N16 N 0.0955(3) 0.9123(3) 0.3427(3) 0.165(2) Uani 1 1 d . . . . .
C16 C -0.0786(5) 0.9355(5) 0.0491(4) 0.170(3) Uani 1 1 d . . . . .
H16 H -0.0982 0.9177 0.0094 0.204 Uiso 1 1 calc R U . . .
O17 O 0.4984(3) 1.1447(4) 0.3815(3) 0.206(3) Uani 1 1 d . . . . .
N17 N 0.3726(3) 1.0579(3) 0.3474(3) 0.1595(18) Uani 1 1 d . . . . .
H17 H 0.3897 1.0749 0.3844 0.191 Uiso 1 1 calc R U . . .
C17 C -0.1097(4) 0.9148(4) 0.0828(4) 0.168(3) Uani 1 1 d . . . . .
H17X H -0.1524 0.8853 0.0679 0.202 Uiso 1 1 calc R U . . .
O18 O 0.1681(3) 0.7734(3) -0.1923(3) 0.1831(19) Uani 1 1 d . . . . .
N18 N 0.4095(3) 1.0667(3) 0.3069(3) 0.169(2) Uani 1 1 d . . . . .
H18 H 0.3944 1.0437 0.2694 0.203 Uiso 1 1 calc R U . . .
C18 C -0.0767(5) 0.9382(4) 0.1411(3) 0.147(2) Uani 1 1 d . . . . .
O19 O 0.1658(3) 0.7710(3) -0.0156(3) 0.1661(16) Uani 1 1 d . . . . .
N19 N 0.4673(3) 1.0792(4) 0.2243(4) 0.1641(19) Uani 1 1 d . . . . .
C19 C -0.0157(5) 0.9854(5) 0.1672(4) 0.157(2) Uani 1 1 d . . . . .
O20 O 0.0126(3) 0.6640(3) -0.1633(3) 0.1795(17) Uani 1 1 d . . . . .
N20 N 0.4730(3) 1.0620(4) 0.0799(4) 0.165(2) Uani 1 1 d . . . . .
C20 C -0.0108(4) 0.9900(4) 0.2571(4) 0.160(2) Uani 1 1 d . . . . .
O21 O -0.1684(4) 0.5440(3) -0.1001(3) 0.201(2) Uani 1 1 d . . . . .
N21 N 0.4379(4) 1.0282(4) 0.0246(4) 0.165(2) Uani 1 1 d . . . . .
C21 C -0.0722(5) 0.9467(4) 0.2378(4) 0.155(2) Uani 1 1 d . . . . .
H21 H -0.0904 0.9334 0.2633 0.186 Uiso 1 1 calc R U . . .
O22 O -0.1179(3) 0.6052(3) 0.1203(3) 0.1897(19) Uani 1 1 d . . . . .
N22 N 0.2954(4) 0.8906(4) -0.0706(4) 0.163(2) Uani 1 1 d . . . . .
C22 C -0.1075(4) 0.9223(4) 0.1836(5) 0.161(2) Uani 1 1 d . . . . .
O23 O 0.0300(4) 0.7559(4) 0.4189(3) 0.221(3) Uani 1 1 d . . . . .
N23 N 0.1900(4) 0.7932(3) -0.1015(3) 0.1673(19) Uani 1 1 d . . . . .
H23 H 0.2185 0.8133 -0.0684 0.201 Uiso 1 1 calc R U . . .
C23 C -0.2201(4) 0.8804(4) 0.1942(3) 0.165(2) Uani 1 1 d . . . . .
H23A H -0.2184 0.8496 0.2073 0.198 Uiso 1 1 calc R U . . .
H23B H -0.2087 0.9223 0.2289 0.198 Uiso 1 1 calc R U . . .
O24 O 0.2808(4) 0.8818(4) 0.4440(3) 0.219(3) Uani 1 1 d . . . . .
N24 N 0.1331(4) 0.7482(4) -0.1069(3) 0.171(2) Uani 1 1 d . . . . .
H24 H 0.1039 0.7267 -0.1396 0.205 Uiso 1 1 calc R U . . .
C24 C -0.2886(4) 0.8647(5) 0.1616(4) 0.195(3) Uani 1 1 d . . . . .
H24X H -0.2982 0.8238 0.1251 0.234 Uiso 1 1 calc R U . . .
O25 O 0.5783(4) 1.0299(5) 0.3888(5) 0.293(5) Uani 1 1 d . . . . .
N25 N -0.0073(4) 0.6554(3) 0.0438(3) 0.168(2) Uani 1 1 d . . . . .
C25 C -0.2937(5) 0.9179(5) 0.1452(4) 0.209(3) Uani 1 1 d . . . . .
H25A H -0.2492 0.9455 0.1525 0.314 Uiso 1 1 calc R U . . .
H25B H -0.3210 0.9424 0.1689 0.314 Uiso 1 1 calc R U . . .
H25C H -0.3140 0.8983 0.1041 0.314 Uiso 1 1 calc R U . . .
O26 O 0.5473(3) 0.9561(3) 0.1702(4) 0.244(3) Uani 1 1 d . . . . .
N26 N -0.0105(4) 0.6634(4) 0.1445(3) 0.173(2) Uani 1 1 d . . . . .
H26 H 0.0219 0.6770 0.1305 0.207 Uiso 1 1 calc R U . . .
C26 C -0.3398(4) 0.8589(6) 0.1996(4) 0.256(6) Uani 1 1 d . . . . .
H26A H -0.3848 0.8432 0.1766 0.384 Uiso 1 1 calc R U . . .
H26B H -0.3341 0.9000 0.2332 0.384 Uiso 1 1 calc R U . . .
H26C H -0.3329 0.8298 0.2129 0.384 Uiso 1 1 calc R U . . .
O27 O 0.3057(5) 0.7018(5) -0.1386(4) 0.293(5) Uani 1 1 d . . . . .
N27 N 0.0685(4) 0.7207(4) 0.2302(4) 0.172(2) Uani 1 1 d . . . . .
C27 C 0.0225(4) 1.0151(4) 0.3187(4) 0.155(2) Uani 1 1 d . . . . .
N28 N 0.1564(5) 0.7863(4) 0.3126(4) 0.184(2) Uani 1 1 d . . . . .
C28 C 0.1211(5) 1.0904(5) 0.3984(5) 0.172(3) Uani 1 1 d . . . . .
O29 O 0.1272(3) 0.6013(3) 0.0965(3) 0.218(3) Uani 1 1 d . . . . .
N29 N 0.2778(5) 0.8629(4) 0.3501(4) 0.195(3) Uani 1 1 d . . . . .
H29 H 0.2515 0.8442 0.3160 0.234 Uiso 1 1 calc R U . . .
C29 C 0.0928(4) 1.0849(4) 0.4439(4) 0.174(3) Uani 1 1 d . . . . .
H29A H 0.0508 1.0560 0.4358 0.209 Uiso 1 1 calc R U . . .
O30 O 0.3272(3) 0.7303(3) 0.2765(3) 0.1912(19) Uani 1 1 d . . . . .
N30 N 0.3556(4) 0.8881(4) 0.3017(5) 0.187(2) Uani 1 1 d . . . . .
C30 C 0.1308(6) 1.1256(5) 0.5034(4) 0.188(3) Uani 1 1 d . . . . .
H30 H 0.1102 1.1231 0.5333 0.226 Uiso 1 1 calc R U . . .
O31 O 0.4900(3) 0.7219(3) 0.0159(2) 0.1839(18) Uani 1 1 d . . . . .
C31 C 0.1884(6) 1.1637(6) 0.5192(5) 0.206(4) Uani 1 1 d . . . . .
H31 H 0.2107 1.1872 0.5586 0.247 Uiso 1 1 calc R U . . .
O32 O 0.3958(3) 0.5932(3) -0.2138(3) 0.1864(18) Uani 1 1 d . . . . .
N32 N 0.4381(4) 0.8781(5) 0.1321(5) 0.198(3) Uani 1 1 d . . . . .
H32 H 0.4048 0.8621 0.1438 0.238 Uiso 1 1 calc R U . . .
C32 C 0.2207(6) 1.1698(5) 0.4699(4) 0.178(3) Uani 1 1 d . . . . .
O33 O 0.2385(2) 0.5200(3) -0.0351(3) 0.1745(17) Uani 1 1 d . . . . .
C33 C 0.1852(5) 1.1290(4) 0.4110(4) 0.167(3) Uani 1 1 d . . . . .
O34 O 0.2652(3) 0.4323(3) -0.0705(2) 0.1798(17) Uani 1 1 d . . . . .
N34 N 0.3050(5) 0.7313(6) -0.0442(5) 0.222(4) Uani 1 1 d . . . . .
H34 H 0.2846 0.7235 -0.0195 0.267 Uiso 1 1 calc R U . . .
C34 C 0.2750(6) 1.1717(5) 0.3798(5) 0.175(3) Uani 1 1 d . . . . .
C35 C 0.3147(5) 1.2118(5) 0.4360(6) 0.188(3) Uani 1 1 d . . . . .
H35 H 0.3590 1.2359 0.4421 0.225 Uiso 1 1 calc R U . . .
N36 N 0.1742(4) 0.6205(4) 0.0280(4) 0.187(3) Uani 1 1 d . . . . .
H36 H 0.2078 0.6460 0.0250 0.225 Uiso 1 1 calc R U . . .
C36 C 0.2844(6) 1.2137(5) 0.4824(6) 0.200(4) Uani 1 1 d . . . . .
N37 N 0.2950(3) 0.6733(3) 0.0972(3) 0.1573(17) Uani 1 1 d . . . . .
C37 C 0.3550(6) 1.3215(7) 0.5602(6) 0.311(9) Uani 1 1 d D . . . .
H37A H 0.3790 1.3175 0.5284 0.373 Uiso 1 1 calc R U . . .
H37B H 0.3892 1.3352 0.5946 0.373 Uiso 1 1 calc R U . . .
N38 N 0.3945(3) 0.6813(3) 0.0432(3) 0.1530(17) Uani 1 1 d . . . . .
C38 C 0.3262(12) 1.3782(11) 0.5745(18) 0.58(3) Uani 1 1 d D . . . .
H38 H 0.3063 1.3606 0.5327 0.693 Uiso 1 1 calc R U . . .
N39 N 0.3509(4) 0.5839(4) -0.0647(4) 0.1486(17) Uani 1 1 d . . . . .
C39 C 0.2544(9) 1.3583(9) 0.5891(7) 0.444(17) Uani 1 1 d D . . . .
H39A H 0.2285 1.3172 0.5574 0.667 Uiso 1 1 calc R U . . .
H39B H 0.2310 1.3892 0.5934 0.667 Uiso 1 1 calc R U . . .
H39C H 0.2602 1.3566 0.6252 0.667 Uiso 1 1 calc R U . . .
N40 N 0.2564(3) 0.4799(4) -0.0730(4) 0.164(2) Uani 1 1 d . . . . .
C40 C 0.3775(12) 1.4323(10) 0.5746(11) 0.432(14) Uani 1 1 d D . . . .
H40A H 0.3570 1.4651 0.5794 0.648 Uiso 1 1 calc R U . . .
H40B H 0.3930 1.4170 0.5378 0.648 Uiso 1 1 calc R U . . .
H40C H 0.4152 1.4493 0.6067 0.648 Uiso 1 1 calc R U . . .
C41 C 0.3109(5) 1.1750(5) 0.3332(5) 0.169(3) Uani 1 1 d . . . . .
C42 C 0.2993(4) 1.1215(5) 0.2222(5) 0.156(2) Uani 1 1 d . . . . .
C43 C 0.3584(4) 1.1649(4) 0.2227(4) 0.170(2) Uani 1 1 d . . . . .
H43 H 0.3863 1.1992 0.2572 0.204 Uiso 1 1 calc R U . . .
C44 C 0.3704(4) 1.1507(5) 0.1654(5) 0.174(3) Uani 1 1 d . . . . .
H44 H 0.4082 1.1769 0.1623 0.209 Uiso 1 1 calc R U . . .
C45 C 0.3294(4) 1.1006(5) 0.1146(5) 0.168(3) Uani 1 1 d . . . . .
H45 H 0.3383 1.0918 0.0774 0.201 Uiso 1 1 calc R U . . .
C46 C 0.2724(4) 1.0630(5) 0.1224(5) 0.151(2) Uani 1 1 d . . . . .
C47 C 0.2114(4) 0.9992(5) 0.0201(4) 0.164(3) Uani 1 1 d . . . . .
C53 C -0.0394(5) 0.7980(5) -0.0336(4) 0.160(2) Uani 1 1 d . . . . .
C54 C -0.0691(4) 0.7800(4) -0.0902(4) 0.163(2) Uani 1 1 d . . . . .
H54 H -0.1119 0.7514 -0.1092 0.196 Uiso 1 1 calc R U . . .
C55 C -0.0292(5) 0.8083(5) -0.1154(4) 0.187(3) Uani 1 1 d . . . . .
H55 H -0.0445 0.7987 -0.1540 0.224 Uiso 1 1 calc R U . . .
C56 C 0.1015(4) 0.8951(4) -0.1971(4) 0.169(2) Uani 1 1 d . . . . .
H56A H 0.1090 0.9409 -0.1781 0.203 Uiso 1 1 calc R U . . .
H56B H 0.1449 0.8875 -0.1921 0.203 Uiso 1 1 calc R U . . .
C57 C 0.0752(6) 0.8678(5) -0.2591(5) 0.198(3) Uani 1 1 d . . . . .
H57 H 0.0324 0.8774 -0.2633 0.238 Uiso 1 1 calc R U . . .
C58 C 0.1254(6) 0.8998(5) -0.2859(4) 0.232(4) Uani 1 1 d . . . . .
H58A H 0.1060 0.8847 -0.3265 0.348 Uiso 1 1 calc R U . . .
H58B H 0.1671 0.8892 -0.2841 0.348 Uiso 1 1 calc R U . . .
H58C H 0.1341 0.9452 -0.2639 0.348 Uiso 1 1 calc R U . . .
C59 C 0.0608(6) 0.7923(5) -0.2954(4) 0.229(4) Uani 1 1 d . . . . .
H59A H 0.0368 0.7764 -0.3348 0.344 Uiso 1 1 calc R U . . .
H59B H 0.0339 0.7731 -0.2761 0.344 Uiso 1 1 calc R U . . .
H59C H 0.1030 0.7821 -0.2971 0.344 Uiso 1 1 calc R U . . .
C60 C -0.1394(5) 0.7403(4) -0.0102(5) 0.162(2) Uani 1 1 d . . . . .
C61 C -0.1553(4) 0.7355(4) 0.0437(4) 0.150(2) Uani 1 1 d . . . . .
C62 C -0.2199(4) 0.7071(4) 0.0448(4) 0.170(2) Uani 1 1 d . . . . .
H62 H -0.2530 0.6873 0.0105 0.203 Uiso 1 1 calc R U . . .
C63 C -0.2369(5) 0.7069(4) 0.0932(5) 0.161(2) Uani 1 1 d . . . . .
C64 C -0.1857(4) 0.7360(4) 0.1442(4) 0.151(2) Uani 1 1 d . . . . .
C65 C -0.1199(4) 0.7626(4) 0.1400(4) 0.158(2) Uani 1 1 d . . . . .
C66 C -0.0783(4) 0.7975(4) 0.2375(5) 0.161(2) Uani 1 1 d . . . . .
C67 C -0.1446(4) 0.7697(4) 0.2468(4) 0.169(3) Uani 1 1 d . . . . .
H67 H -0.1516 0.7732 0.2830 0.203 Uiso 1 1 calc R U . . .
C68 C -0.1948(4) 0.7387(4) 0.1976(4) 0.168(3) Uani 1 1 d . . . . .
H68 H -0.2372 0.7182 0.2000 0.201 Uiso 1 1 calc R U . . .
C69 C -0.3519(4) 0.6467(4) 0.0487(4) 0.174(3) Uani 1 1 d . . . . .
H69A H -0.3404 0.6093 0.0208 0.209 Uiso 1 1 calc R U . . .
H69B H -0.3563 0.6722 0.0299 0.209 Uiso 1 1 calc R U . . .
C70 C -0.4192(4) 0.6264(5) 0.0662(4) 0.192(3) Uani 1 1 d . . . . .
H70 H -0.4310 0.6643 0.0938 0.231 Uiso 1 1 calc R U . . .
C71 C -0.4739(5) 0.5875(5) 0.0119(5) 0.220(4) Uani 1 1 d . . . . .
H71A H -0.4598 0.5947 -0.0194 0.330 Uiso 1 1 calc R U . . .
H71B H -0.5145 0.5997 0.0203 0.330 Uiso 1 1 calc R U . . .
H71C H -0.4824 0.5431 0.0002 0.330 Uiso 1 1 calc R U . . .
C72 C -0.4136(5) 0.5855(6) 0.0950(5) 0.226(4) Uani 1 1 d . . . . .
H72A H -0.3893 0.5559 0.0736 0.340 Uiso 1 1 calc R U . . .
H72B H -0.4581 0.5624 0.0942 0.340 Uiso 1 1 calc R U . . .
H72C H -0.3897 0.6124 0.1352 0.340 Uiso 1 1 calc R U . . .
C73 C -0.0161(4) 0.8591(4) 0.3416(4) 0.167(2) Uani 1 1 d . . . . .
C74 C 0.0522(4) 0.9020(4) 0.3774(4) 0.158(2) Uani 1 1 d . . . . .
C75 C 0.0673(4) 0.9285(4) 0.4363(4) 0.168(2) Uani 1 1 d . . . . .
H75 H 0.0338 0.9203 0.4560 0.201 Uiso 1 1 calc R U . . .
C76 C 0.1308(5) 0.9677(5) 0.4686(4) 0.171(3) Uani 1 1 d . . . . .
C77 C 0.1806(4) 0.9805(4) 0.4324(4) 0.161(2) Uani 1 1 d . . . . .
C78 C 0.1567(4) 0.9512(4) 0.3719(4) 0.158(2) Uani 1 1 d . . . . .
C79 C 0.2036(4) 0.9661(4) 0.3377(3) 0.167(2) Uani 1 1 d . . . . .
H79 H 0.1899 0.9469 0.2968 0.200 Uiso 1 1 calc R U . . .
C80 C 0.2676(4) 1.0076(4) 0.3641(3) 0.154(2) Uani 1 1 d . . . . .
C81 C 0.2885(4) 1.0350(4) 0.4278(4) 0.160(2) Uani 1 1 d . . . . .
C82 C 0.2447(4) 1.0219(4) 0.4613(3) 0.169(3) Uani 1 1 d . . . . .
H82 H 0.2579 1.0403 0.5021 0.203 Uiso 1 1 calc R U . . .
C83 C 0.1139(4) 0.9937(5) 0.5641(3) 0.192(3) Uani 1 1 d . . . . .
H83A H 0.0914 0.9502 0.5543 0.231 Uiso 1 1 calc R U . . .
H83B H 0.0802 1.0151 0.5633 0.231 Uiso 1 1 calc R U . . .
C84 C 0.1635(6) 1.0299(9) 0.6238(4) 0.242(6) Uani 1 1 d . . . . .
H84 H 0.1352 1.0338 0.6534 0.291 Uiso 1 1 calc R U . . .
C85 C 0.2041(6) 0.9864(6) 0.6254(5) 0.238(4) Uani 1 1 d . . . . .
H85A H 0.2338 0.9812 0.5978 0.358 Uiso 1 1 calc R U . . .
H85B H 0.1738 0.9455 0.6149 0.358 Uiso 1 1 calc R U . . .
H85C H 0.2303 1.0048 0.6645 0.358 Uiso 1 1 calc R U . . .
C86 C 0.2077(6) 1.0940(7) 0.6452(5) 0.264(7) Uani 1 1 d . . . . .
H86A H 0.2352 1.1084 0.6829 0.396 Uiso 1 1 calc R U . . .
H86B H 0.1807 1.1222 0.6493 0.396 Uiso 1 1 calc R U . . .
H86C H 0.2363 1.0936 0.6175 0.396 Uiso 1 1 calc R U . . .
C87 C 0.3779(4) 1.1017(4) 0.5134(4) 0.174(3) Uani 1 1 d . . . . .
H87A H 0.3719 1.0671 0.5225 0.209 Uiso 1 1 calc R U . . .
H87B H 0.3524 1.1296 0.5364 0.209 Uiso 1 1 calc R U . . .
C88 C 0.4506(4) 1.1378(5) 0.5303(4) 0.190(3) Uani 1 1 d . . . . .
H88 H 0.4753 1.1093 0.5055 0.228 Uiso 1 1 calc R U . . .
C89 C 0.4642(5) 1.1955(6) 0.5212(4) 0.217(4) Uani 1 1 d . . . . .
H89A H 0.4534 1.1817 0.4797 0.325 Uiso 1 1 calc R U . . .
H89B H 0.5111 1.2195 0.5364 0.325 Uiso 1 1 calc R U . . .
H89C H 0.4366 1.2219 0.5417 0.325 Uiso 1 1 calc R U . . .
C90 C 0.4772(5) 1.1581(6) 0.5959(4) 0.236(4) Uani 1 1 d . . . . .
H90A H 0.4741 1.1207 0.5998 0.354 Uiso 1 1 calc R U . . .
H90B H 0.4504 1.1823 0.6206 0.354 Uiso 1 1 calc R U . . .
H90C H 0.5236 1.1837 0.6079 0.354 Uiso 1 1 calc R U . . .
C91 C 0.3091(4) 1.0212(5) 0.3239(5) 0.167(3) Uani 1 1 d . . . . .
C92 C 0.4697(5) 1.1128(6) 0.3295(5) 0.180(3) Uani 1 1 d . . . . .
C93 C 0.5035(5) 1.1203(5) 0.2809(5) 0.170(3) Uani 1 1 d . . . . .
C94 C 0.5597(4) 1.1682(5) 0.2988(4) 0.187(3) Uani 1 1 d . . . . .
H94 H 0.5814 1.1939 0.3382 0.225 Uiso 1 1 calc R U . . .
C95 C 0.5846(4) 1.1769(5) 0.2503(5) 0.181(3) Uani 1 1 d . . . . .
H95 H 0.6233 1.2096 0.2587 0.217 Uiso 1 1 calc R U . . .
C96 C 0.5506(4) 1.1367(5) 0.1928(4) 0.177(3) Uani 1 1 d . . . . .
H96 H 0.5659 1.1421 0.1621 0.213 Uiso 1 1 calc R U . . .
C97 C 0.4930(4) 1.0878(4) 0.1813(5) 0.160(2) Uani 1 1 d . . . . .
C98 C 0.4525(5) 1.0435(6) 0.1197(4) 0.171(3) Uani 1 1 d . . . . .
C99 C 0.3976(5) 0.9904(5) 0.1056(4) 0.159(2) Uani 1 1 d . . . . .
H99 H 0.3855 0.9796 0.1342 0.190 Uiso 1 1 calc R U . . .
C100 C 0.3630(4) 0.9558(4) 0.0493(4) 0.154(2) Uani 1 1 d . . . . .
H100 H 0.3266 0.9197 0.0369 0.185 Uiso 1 1 calc R U . . .
C101 C 0.3866(5) 0.9786(5) 0.0093(4) 0.162(3) Uani 1 1 d . . . . .
C102 C 0.3490(5) 0.9418(5) -0.0533(4) 0.162(2) Uani 1 1 d . . . . .
C103 C 0.3697(4) 0.9652(4) -0.0896(4) 0.159(2) Uani 1 1 d . . . . .
H103 H 0.4073 1.0007 -0.0756 0.191 Uiso 1 1 calc R U . . .
C104 C 0.3349(5) 0.9362(6) -0.1474(5) 0.178(3) Uani 1 1 d . . . . .
H104 H 0.3467 0.9543 -0.1712 0.214 Uiso 1 1 calc R U . . .
C105 C 0.2816(4) 0.8792(5) -0.1703(4) 0.166(2) Uani 1 1 d . . . . .
H105 H 0.2605 0.8553 -0.2100 0.200 Uiso 1 1 calc R U . . .
C106 C 0.2632(5) 0.8616(5) -0.1269(6) 0.176(3) Uani 1 1 d . . . . .
C107 C 0.2045(5) 0.8082(5) -0.1434(4) 0.148(2) Uani 1 1 d . . . . .
C108 C 0.1228(5) 0.7375(5) -0.0610(5) 0.165(3) Uani 1 1 d . . . . .
C109 C 0.0581(5) 0.6949(4) -0.0641(4) 0.156(2) Uani 1 1 d . . . . .
C110 C 0.0530(4) 0.6909(4) -0.0146(4) 0.165(2) Uani 1 1 d . . . . .
H110 H 0.0903 0.7123 0.0165 0.198 Uiso 1 1 calc R U . . .
C111 C -0.0067(5) 0.6553(4) -0.0076(5) 0.169(2) Uani 1 1 d . . . . .
C112 C -0.0612(5) 0.6179(4) -0.0573(4) 0.159(2) Uani 1 1 d . . . . .
C113 C -0.0517(6) 0.6243(4) -0.1108(4) 0.176(3) Uani 1 1 d . . . . .
H113 H -0.0867 0.6018 -0.1439 0.211 Uiso 1 1 calc R U . . .
C114 C 0.0057(5) 0.6615(5) -0.1133(5) 0.167(3) Uani 1 1 d . . . . .
C115 C -0.0677(6) 0.6222(5) 0.0475(4) 0.165(3) Uani 1 1 d . . . . .
C116 C -0.1237(4) 0.5824(4) 0.0005(6) 0.170(3) Uani 1 1 d . . . . .
H116 H -0.1620 0.5581 0.0051 0.204 Uiso 1 1 calc R U . . .
C117 C -0.1189(6) 0.5813(5) -0.0515(5) 0.177(3) Uani 1 1 d . . . . .
C118 C -0.0450(4) 0.6398(5) -0.2100(4) 0.198(3) Uani 1 1 d . . . . .
H11D H -0.0827 0.6540 -0.1938 0.237 Uiso 1 1 calc R U . . .
H11E H -0.0587 0.5935 -0.2309 0.237 Uiso 1 1 calc R U . . .
C119 C -0.0249(5) 0.6646(5) -0.2521(4) 0.202(3) Uani 1 1 d . . . . .
H119 H -0.0062 0.7111 -0.2296 0.242 Uiso 1 1 calc R U . . .
C120 C -0.0908(5) 0.6467(6) -0.2962(4) 0.242(5) Uani 1 1 d . . . . .
H12D H -0.0808 0.6639 -0.3222 0.363 Uiso 1 1 calc R U . . .
H12E H -0.1236 0.6641 -0.2746 0.363 Uiso 1 1 calc R U . . .
H12F H -0.1085 0.6012 -0.3189 0.363 Uiso 1 1 calc R U . . .
C121 C 0.0250(5) 0.6365(5) -0.2869(5) 0.229(4) Uani 1 1 d . . . . .
H12G H 0.0056 0.5911 -0.3107 0.344 Uiso 1 1 calc R U . . .
H12H H 0.0654 0.6455 -0.2603 0.344 Uiso 1 1 calc R U . . .
H12I H 0.0359 0.6547 -0.3120 0.344 Uiso 1 1 calc R U . . .
C122 C -0.2246(6) 0.4999(7) -0.0995(6) 0.246(5) Uani 1 1 d . . . . .
H12J H -0.2330 0.4604 -0.1364 0.295 Uiso 1 1 calc R U . . .
H12K H -0.2113 0.4915 -0.0680 0.295 Uiso 1 1 calc R U . . .
C123 C -0.2791(8) 0.5120(9) -0.0934(10) 0.342(10) Uani 1 1 d . . . . .
H123 H -0.2721 0.5444 -0.0517 0.411 Uiso 1 1 calc R U . . .
C124 C -0.3049(6) 0.5413(6) -0.1287(7) 0.295(7) Uani 1 1 d . . . . .
H12X H -0.3109 0.5126 -0.1702 0.443 Uiso 1 1 calc R U . . .
H12Y H -0.2725 0.5811 -0.1184 0.443 Uiso 1 1 calc R U . . .
H12L H -0.3474 0.5485 -0.1194 0.443 Uiso 1 1 calc R U . . .
C125 C -0.3453(6) 0.4574(7) -0.1040(8) 0.310(7) Uani 1 1 d . . . . .
H12M H -0.3549 0.4237 -0.1442 0.465 Uiso 1 1 calc R U . . .
H12N H -0.3829 0.4748 -0.0963 0.465 Uiso 1 1 calc R U . . .
H12O H -0.3380 0.4409 -0.0778 0.465 Uiso 1 1 calc R U . . .
C127 C 0.0065(4) 0.6825(4) 0.2021(5) 0.167(3) Uani 1 1 d . . . . .
C128 C -0.0395(5) 0.6681(4) 0.2368(5) 0.183(3) Uani 1 1 d . . . . .
H128 H -0.0831 0.6405 0.2198 0.219 Uiso 1 1 calc R U . . .
C129 C -0.0139(6) 0.6984(5) 0.2972(6) 0.185(3) Uani 1 1 d . . . . .
H129 H -0.0442 0.6909 0.3198 0.222 Uiso 1 1 calc R U . . .
C130 C 0.0481(6) 0.7367(5) 0.3275(6) 0.169(3) Uani 1 1 d . . . . .
C131 C 0.0913(5) 0.7473(5) 0.2882(6) 0.174(3) Uani 1 1 d . . . . .
C133 C 0.1368(8) 0.8051(6) 0.4112(4) 0.193(3) Uani 1 1 d . . . . .
H133 H 0.1532 0.8257 0.4518 0.232 Uiso 1 1 calc R U . . .
C134 C 0.0743(8) 0.7662(6) 0.3865(6) 0.192(3) Uani 1 1 d . . . . .
C135 C 0.0503(8) 0.7877(6) 0.4829(5) 0.259(6) Uani 1 1 d . . . . .
H13A H 0.0774 0.8314 0.4978 0.311 Uiso 1 1 calc R U . . .
H13B H 0.0771 0.7659 0.4942 0.311 Uiso 1 1 calc R U . . .
C136 C -0.0171(9) 0.7863(8) 0.5098(9) 0.277(7) Uani 1 1 d . . . . .
H136 H -0.0464 0.8056 0.4968 0.332 Uiso 1 1 calc R U . . .
C137 C 0.0047(7) 0.8213(7) 0.5765(6) 0.261(5) Uani 1 1 d . . . . .
H13C H 0.0211 0.7947 0.5887 0.391 Uiso 1 1 calc R U . . .
H13D H -0.0332 0.8313 0.5943 0.391 Uiso 1 1 calc R U . . .
H13E H 0.0401 0.8599 0.5888 0.391 Uiso 1 1 calc R U . . .
C138 C -0.0479(9) 0.7249(10) 0.4914(6) 0.334(9) Uani 1 1 d . . . . .
H13F H -0.0624 0.7024 0.4492 0.501 Uiso 1 1 calc R U . . .
H13G H -0.0866 0.7215 0.5095 0.501 Uiso 1 1 calc R U . . .
H13H H -0.0170 0.7065 0.5025 0.501 Uiso 1 1 calc R U . . .
C139 C 0.2496(8) 0.8563(7) 0.3957(6) 0.200(4) Uani 1 1 d . . . . .
C140 C 0.3424(8) 0.8958(6) 0.3544(5) 0.190(4) Uani 1 1 d . . . . .
C141 C 0.3941(8) 0.9342(6) 0.4024(6) 0.215(4) Uani 1 1 d . . . . .
H141 H 0.3861 0.9381 0.4386 0.258 Uiso 1 1 calc R U . . .
C142 C 0.4555(7) 0.9668(6) 0.4021(7) 0.231(5) Uani 1 1 d . . . . .
H142 H 0.4877 0.9934 0.4368 0.277 Uiso 1 1 calc R U . . .
C148 C 0.6369(6) 1.0672(10) 0.3796(9) 0.380(15) Uani 1 1 d . . . . .
H14A H 0.6725 1.0466 0.3748 0.456 Uiso 1 1 calc R U . . .
H14B H 0.6246 1.0681 0.3433 0.456 Uiso 1 1 calc R U . . .
C149 C 0.6595(10) 1.1243(9) 0.4222(11) 0.317(9) Uani 1 1 d . . . . .
H149 H 0.6833 1.1104 0.4457 0.380 Uiso 1 1 calc R U . . .
C151 C 0.7272(7) 1.1657(7) 0.4212(6) 0.267(5) Uani 1 1 d . . . . .
H15A H 0.7502 1.1387 0.3941 0.401 Uiso 1 1 calc R U . . .
H15B H 0.7551 1.1892 0.4601 0.401 Uiso 1 1 calc R U . . .
H15C H 0.7185 1.1949 0.4087 0.401 Uiso 1 1 calc R U . . .
C152 C 0.4889(8) 0.9229(7) 0.1715(8) 0.214(5) Uani 1 1 d . . . . .
C158 C 0.2775(10) 0.6944(9) -0.0998(8) 0.263(9) Uani 1 1 d . . . . .
C164 C 0.1272(6) 0.5798(5) -0.0236(6) 0.187(3) Uani 1 1 d . . . . .
C165 C 0.0692(7) 0.5393(6) -0.0332(7) 0.280(9) Uani 1 1 d . . . . .
H165 H 0.0559 0.5386 0.0001 0.337 Uiso 1 1 calc R U . . .
C166 C 0.0257(8) 0.4978(8) -0.0853(12) 0.299(11) Uani 1 1 d . . . . .
H166 H -0.0128 0.4672 -0.0892 0.359 Uiso 1 1 calc R U . . .
C167 C 0.0431(13) 0.5050(12) -0.1289(9) 0.298(13) Uani 1 1 d . . . . .
H167 H 0.0120 0.4811 -0.1645 0.357 Uiso 1 1 calc R U . . .
C170 C 0.044(2) 0.4576(14) -0.3910(10) 0.93(3) Uani 1 1 d D U . . .
H17A H 0.0922 0.4725 -0.3816 1.392 Uiso 1 1 calc R U . . .
H17B H 0.0261 0.4903 -0.3915 1.392 Uiso 1 1 calc DR U . . .
H17C H 0.0289 0.4201 -0.4292 1.392 Uiso 1 1 calc R U . . .
C171 C 0.1761(5) 0.6266(4) 0.0798(6) 0.180(3) Uani 1 1 d . . . . .
C172 C 0.2439(4) 0.6634(4) 0.1237(4) 0.165(2) Uani 1 1 d . . . . .
C173 C 0.2512(5) 0.6787(4) 0.1817(5) 0.167(2) Uani 1 1 d . . . . .
H173 H 0.2143 0.6655 0.1960 0.201 Uiso 1 1 calc R U . . .
C174 C 0.3117(6) 0.7129(5) 0.2182(5) 0.178(3) Uani 1 1 d . . . . .
C175 C 0.3705(4) 0.7309(4) 0.1954(4) 0.163(2) Uani 1 1 d . . . . .
C177 C 0.4120(4) 0.7169(4) 0.1039(5) 0.163(2) Uani 1 1 d . . . . .
C178 C 0.4749(4) 0.7523(4) 0.1395(5) 0.177(3) Uani 1 1 d . . . . .
H178 H 0.5112 0.7597 0.1220 0.212 Uiso 1 1 calc R U . . .
C179 C 0.4865(4) 0.7783(4) 0.2024(4) 0.181(3) Uani 1 1 d . . . . .
H179 H 0.5289 0.8048 0.2255 0.217 Uiso 1 1 calc R U . . .
C180 C 0.4351(5) 0.7638(4) 0.2283(4) 0.180(3) Uani 1 1 d . . . . .
H180 H 0.4437 0.7762 0.2684 0.216 Uiso 1 1 calc R U . . .
C182 C 0.3095(7) 0.7104(6) 0.3563(4) 0.223(4) Uani 1 1 d . . . . .
H182 H 0.3302 0.7565 0.3815 0.267 Uiso 1 1 calc R U . . .
C183 C 0.2518(9) 0.6889(6) 0.3855(6) 0.309(7) Uani 1 1 d . . . . .
H18A H 0.2246 0.7177 0.3963 0.464 Uiso 1 1 calc R U . . .
H18B H 0.2718 0.6893 0.4202 0.464 Uiso 1 1 calc R U . . .
H18C H 0.2240 0.6466 0.3578 0.464 Uiso 1 1 calc R U . . .
C184 C 0.3688(7) 0.6766(7) 0.3503(5) 0.255(5) Uani 1 1 d . . . . .
H18D H 0.3500 0.6313 0.3257 0.383 Uiso 1 1 calc R U . . .
H18E H 0.3896 0.6860 0.3888 0.383 Uiso 1 1 calc R U . . .
H18F H 0.4022 0.6924 0.3327 0.383 Uiso 1 1 calc R U . . .
C185 C 0.4345(5) 0.6846(5) 0.0018(5) 0.169(3) Uani 1 1 d . . . . .
C186 C 0.3967(4) 0.6310(5) -0.0603(4) 0.153(2) Uani 1 1 d . . . . .
C187 C 0.4187(4) 0.6401(5) -0.1083(5) 0.167(3) Uani 1 1 d . . . . .
H187 H 0.4535 0.6748 -0.1025 0.201 Uiso 1 1 calc R U . . .
C188 C 0.3853(6) 0.5954(7) -0.1596(5) 0.174(3) Uani 1 1 d . . . . .
C189 C 0.3362(5) 0.5421(5) -0.1680(5) 0.168(3) Uani 1 1 d . . . . .
C190 C 0.3196(5) 0.5402(5) -0.1171(5) 0.146(2) Uani 1 1 d . . . . .
C191 C 0.2728(6) 0.4842(7) -0.1256(5) 0.170(3) Uani 1 1 d . . . . .
C192 C 0.2397(4) 0.4360(5) -0.1777(6) 0.176(3) Uani 1 1 d . . . . .
H192 H 0.2087 0.4007 -0.1802 0.212 Uiso 1 1 calc R U . . .
C193 C 0.2521(5) 0.4384(5) -0.2312(5) 0.202(3) Uani 1 1 d . . . . .
H193 H 0.2285 0.4054 -0.2683 0.242 Uiso 1 1 calc R U . . .
C194 C 0.2987(5) 0.4894(6) -0.2255(5) 0.184(3) Uani 1 1 d . . . . .
H194 H 0.3073 0.4913 -0.2594 0.221 Uiso 1 1 calc R U . . .
C195 C 0.4455(5) 0.6479(5) -0.2099(4) 0.192(3) Uani 1 1 d . . . . .
H19A H 0.4895 0.6534 -0.1895 0.230 Uiso 1 1 calc R U . . .
H19B H 0.4322 0.6864 -0.1880 0.230 Uiso 1 1 calc R U . . .
C196 C 0.4486(5) 0.6357(6) -0.2717(5) 0.216(4) Uani 1 1 d . . . . .
H196 H 0.4054 0.6251 -0.2973 0.259 Uiso 1 1 calc R U . . .
C197 C 0.5054(6) 0.6923(6) -0.2652(4) 0.227(4) Uani 1 1 d . . . . .
H19C H 0.5453 0.6984 -0.2396 0.340 Uiso 1 1 calc R U . . .
H19D H 0.4910 0.7302 -0.2486 0.340 Uiso 1 1 calc R U . . .
H19E H 0.5153 0.6835 -0.3034 0.340 Uiso 1 1 calc R U . . .
C198 C 0.4862(11) 0.5865(8) -0.2924(8) 0.363(11) Uani 1 1 d . . . . .
H19F H 0.4580 0.5472 -0.2973 0.545 Uiso 1 1 calc R U . . .
H19G H 0.5267 0.6010 -0.2636 0.545 Uiso 1 1 calc R U . . .
H19H H 0.4980 0.5800 -0.3295 0.545 Uiso 1 1 calc R U . . .
C202 C 0.2570(5) 1.2359(5) 0.1865(5) 0.161(2) Uani 1 1 d . . . . .
C203 C -0.0662(5) 0.6282(4) 0.1053(5) 0.176(3) Uani 1 1 d . . . . .
C204 C 0.2750(5) 0.6997(5) 0.2988(5) 0.214(4) Uani 1 1 d . . . . .
H20A H 0.2571 0.6544 0.2711 0.256 Uiso 1 1 calc R U . . .
H20B H 0.2380 0.7187 0.3043 0.256 Uiso 1 1 calc R U . . .
C205 C 0.3582(4) 0.7074(4) 0.1345(4) 0.163(2) Uani 1 1 d . . . . .
C206 C 0.6312(5) 1.1622(5) 0.4730(4) 0.222(4) Uani 1 1 d . . . . .
H20C H 0.6240 1.1980 0.4702 0.333 Uiso 1 1 calc R U . . .
H20D H 0.6624 1.1773 0.5091 0.333 Uiso 1 1 calc R U . . .
H20E H 0.5889 1.1361 0.4728 0.333 Uiso 1 1 calc R U . . .
C207 C 0.1795(7) 0.8137(6) 0.3691(7) 0.202(4) Uani 1 1 d . . . . .
C500 C 0.1244(7) 0.5524(6) -0.1770(4) 0.46(3) Uani 1 1 d DG . . . .
C501 C 0.1056(6) 0.5461(5) -0.1292(6) 0.38(2) Uani 1 1 d G . . . .
C502 C 0.1442(6) 0.5875(6) -0.0726(4) 0.223(6) Uani 1 1 d G . . . .
N503 N 0.2015(6) 0.6352(5) -0.0639(4) 0.236(5) Uani 1 1 d G . . . .
C504 C 0.2203(6) 0.6415(5) -0.1117(6) 0.277(10) Uani 1 1 d G . . . .
C505 C 0.1818(8) 0.6001(7) -0.1683(4) 0.254(7) Uani 1 1 d G . . . .
H505 H 0.1943 0.6043 -0.2003 0.304 Uiso 1 1 calc R U . . .
C600 C 0.5379(3) 0.9820(4) 0.2851(7) 0.253(6) Uani 1 1 d G . . . .
H600 H 0.5783 1.0033 0.2804 0.303 Uiso 1 1 calc R U . . .
C601 C 0.4857(5) 0.9413(4) 0.2364(5) 0.215(5) Uani 1 1 d G . . . .
N602 N 0.4252(4) 0.9095(3) 0.2435(4) 0.190(3) Uani 1 1 d G . . . .
C603 C 0.4169(3) 0.9185(3) 0.2993(5) 0.185(3) Uani 1 1 d G . . . .
C604 C 0.4691(5) 0.9592(4) 0.3480(4) 0.199(4) Uani 1 1 d G . . . .
C605 C 0.5296(4) 0.9910(3) 0.3409(5) 0.249(7) Uani 1 1 d G . . . .
O500 O 0.0866(7) 0.5125(5) -0.2389(7) 0.703(19) Uani 1 1 d D . . . .
C510 C 0.090(2) 0.4660(17) -0.3040(8) 0.95(3) Uani 1 1 d D U . . .
H51A H 0.1042 0.4303 -0.3057 1.142 Uiso 1 1 calc R U . . .
H51B H 0.1230 0.4880 -0.3182 1.142 Uiso 1 1 calc R U . . .
C700 C 0.15375(18) 0.94829(15) -0.02149(15) 0.156(2) Uani 1 1 d G . . . .
C701 C 0.1305(2) 0.9307(2) -0.08004(16) 0.165(3) Uani 1 1 d G . . . .
H701 H 0.1549 0.9514 -0.0979 0.198 Uiso 1 1 calc R U . . .
C702 C 0.0706(2) 0.8822(2) -0.11188(14) 0.235(5) Uani 1 1 d G . . . .
C703 C 0.03400(17) 0.85129(19) -0.0852(2) 0.232(6) Uani 1 1 d G . . . .
C704 C 0.05730(17) 0.8688(2) -0.0266(2) 0.162(2) Uani 1 1 d G . . . .
N705 N 0.11717(19) 0.9173(2) 0.00521(14) 0.1587(18) Uani 1 1 d G . . . .
C800 C 0.4348(2) 0.8552(3) 0.0742(3) 0.249(7) Uani 1 1 d G . . . .
C801 C 0.48242(19) 0.8758(3) 0.0469(3) 0.314(9) Uani 1 1 d DG . . . .
H801 H 0.5225 0.9076 0.0696 0.377 Uiso 1 1 calc R U . . .
C802 C 0.4701(2) 0.8490(3) -0.0143(3) 0.375(14) Uani 1 1 d DG . . . .
H802 H 0.5019 0.8628 -0.0326 0.450 Uiso 1 1 calc R U . . .
C803 C 0.4101(2) 0.8015(3) -0.0482(3) 0.258(7) Uani 1 1 d DG . . . .
H803 H 0.4019 0.7836 -0.0892 0.310 Uiso 1 1 calc R U . . .
C804 C 0.3625(2) 0.7809(2) -0.0209(3) 0.204(4) Uani 1 1 d G . . . .
N805 N 0.3749(2) 0.8078(3) 0.0404(3) 0.205(3) Uani 1 1 d G . . . .
C820 C -0.0561(19) 0.4328(16) -0.3270(12) 0.89(3) Uani 1 1 d D U . . .
H82A H -0.0539 0.4281 -0.2923 1.341 Uiso 1 1 calc R U . . .
H82B H -0.0876 0.3955 -0.3593 1.341 Uiso 1 1 calc R U . . .
H82C H -0.0707 0.4696 -0.3195 1.341 Uiso 1 1 calc R U . . .
O1S O 0.1634(2) 1.0163(3) 0.2401(2) 0.1785(16) Uani 1 1 d . . . . .
C890 C 0.017(2) 0.442(3) -0.3436(16) 0.98(3) Uani 1 1 d D U . . .
H890 H 0.0145 0.3962 -0.3645 1.172 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 0.0192 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 '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'
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
C5X O1X C1X 106.4(9) . .
O1 N1 O2 123.9(11) . .
O1 N1 C1 121.4(9) . .
O2 N1 C1 114.7(10) . .
C2 C1 C6 125.9(10) . .
C2 C1 N1 115.0(10) . .
C6 C1 N1 118.5(10) . .
O2X C1X O1X 111.6(8) . .
O2X C1X C2X 102.4(11) . .
O1X C1X C2X 126.2(9) . .
C6 N2 C7 119.1(9) . .
C1 C2 C3 117.7(9) . .
O3X C2X C1X 116.8(7) . .
O3X C2X C3X 132.7(9) . .
C1X C2X C3X 110.3(8) . .
C9 O3 C202 113.5(7) . .
C14 N3 C13 128.0(8) . .
C4 C3 C2 116.7(9) . .
O4X C3X C4X 127.3(10) . .
O4X C3X C2X 100.8(13) . .
C4X C3X C2X 117.9(10) . .
C19 N4 C20 115.1(7) . .
C5 C4 C3 125.7(10) . .
O5X C4X C3X 125.9(15) . .
O5X C4X C5X 95.7(9) . .
C3X C4X C5X 115.4(8) . .
C22 O5 C23 116.8(6) . .
C27 N5 C28 129.7(7) . .
C202 C5 C4 123.4(10) . .
C202 C5 C6 117.7(10) . .
C4 C5 C6 118.9(9) . .
O1X C5X C4X 114.2(9) . .
C34 N6 C33 116.0(8) . .
N2 C6 C1 124.8(10) . .
N2 C6 C5 120.2(9) . .
C1 C6 C5 114.9(11) . .
C36 O7 C37 116.4(9) . .
C41 N7 C42 130.3(8) . .
N2 C7 C8 124.5(9) . .
N2 C7 C13 120.2(10) . .
C8 C7 C13 115.2(9) . .
C46 N8 C42 119.1(8) . .
C202 C8 C7 115.7(8) . .
C47 N9 C46 130.4(8) . .
O3 C9 C10 108.7(8) . .
C702 O10 C56 125.1(5) . .
C12 C10 C9 110.7(8) . .
C12 C10 C11 112.0(8) . .
C9 C10 C11 113.3(8) . .
C704 N11 C53 118.8(7) . .
C63 O12 C69 116.1(6) . .
C60 N12 C53 129.0(7) . .
C61 N13 C65 120.3(7) . .
O4 C13 N3 119.4(9) . .
O4 C13 C7 124.5(9) . .
N3 C13 C7 116.1(10) . .
C76 O14 C83 115.2(6) . .
C66 N14 C65 120.8(8) . .
N3 C14 C15 124.5(8) . .
N3 C14 C19 117.2(8) . .
C15 C14 C19 118.2(8) . .
C81 O15 C87 119.5(6) . .
C73 N15 C66 133.7(7) . .
C14 C15 C16 121.5(8) . .
C78 N16 C74 114.9(6) . .
C17 C16 C15 120.7(8) . .
C91 N17 N18 114.5(7) . .
C16 C17 C18 118.8(8) . .
N17 N18 C92 117.3(7) . .
C19 C18 C17 123.4(8) . .
C19 C18 C22 112.2(7) . .
C17 C18 C22 123.8(9) . .
C97 N19 C93 115.7(8) . .
N4 C19 C18 127.9(7) . .
N4 C19 C14 114.9(9) . .
C18 C19 C14 117.2(8) . .
C114 O20 C118 120.9(8) . .
C98 N20 N21 117.7(7) . .
C21 C20 N4 122.5(8) . .
C21 C20 C27 117.2(9) . .
N4 C20 C27 120.2(8) . .
C117 O21 C122 120.3(9) . .
C101 N21 N20 120.6(7) . .
C20 C21 C22 122.1(8) . .
C102 N22 C106 116.6(8) . .
C21 C22 O5 130.7(8) . .
C21 C22 C18 119.4(8) . .
O5 C22 C18 109.8(9) . .
C134 O23 C135 119.8(10) . .
N24 N23 C107 125.1(8) . .
C24 C23 O5 109.5(6) . .
C108 N24 N23 120.3(8) . .
C23 C24 C26 109.1(8) . .
C23 C24 C25 110.2(8) . .
C26 C24 C25 110.3(9) . .
C605 O25 C148 115.3(13) . .
C111 N25 C115 114.4(8) . .
C127 N26 C203 133.0(8) . .
C127 N27 C131 124.7(9) . .
O6 C27 N5 121.5(7) . .
O6 C27 C20 117.2(8) . .
N5 C27 C20 121.0(8) . .
C207 N28 C131 120.9(10) . .
C33 C28 C29 119.7(10) . .
C33 C28 N5 120.4(8) . .
C29 C28 N5 119.8(9) . .
C140 N29 C139 126.9(11) . .
C28 C29 C30 117.7(9) . .
C174 O30 C204 115.8(8) . .
C603 N30 C140 119.2(10) . .
C31 C30 C29 126.8(11) . .
C30 C31 C32 116.2(10) . .
C195 O32 C188 116.7(8) . .
C152 N32 C800 123.3(10) . .
C36 C32 C33 120.6(10) . .
C36 C32 C31 121.5(11) . .
C33 C32 C31 117.8(10) . .
C28 C33 N6 119.3(8) . .
C28 C33 C32 121.3(10) . .
N6 C33 C32 119.2(9) . .
C804 N34 C158 126.9(12) . .
N6 C34 C35 128.8(10) . .
N6 C34 C41 119.2(9) . .
C35 C34 C41 111.9(11) . .
C36 C35 C34 115.8(10) . .
C171 N36 C164 130.6(10) . .
C35 C36 C32 119.0(10) . .
C35 C36 O7 124.6(11) . .
C32 C36 O7 116.3(13) . .
C172 N37 C205 115.4(6) . .
O7 C37 C38 125.8(12) . .
C185 N38 C177 127.1(7) . .
C40 C38 C37 110.8(17) . .
C40 C38 C39 143.8(17) . .
C37 C38 C39 105.1(13) . .
C186 N39 C190 117.1(8) . .
O33 N40 O34 123.1(8) . .
O33 N40 C191 121.6(8) . .
O34 N40 C191 115.3(7) . .
O8 C41 N7 119.7(10) . .
O8 C41 C34 123.5(10) . .
N7 C41 C34 116.8(10) . .
N8 C42 N7 115.3(8) . .
N8 C42 C43 124.2(8) . .
N7 C42 C43 120.5(9) . .
C42 C43 C44 113.4(8) . .
C45 C44 C43 123.5(8) . .
C46 C45 C44 115.5(8) . .
N8 C46 N9 114.4(8) . .
N8 C46 C45 124.4(9) . .
N9 C46 C45 121.1(8) . .
O9 C47 N9 121.6(8) . .
O9 C47 C700 115.5(8) . .
N9 C47 C700 122.9(10) . .
C54 C53 N11 128.0(9) . .
C54 C53 N12 121.5(9) . .
N11 C53 N12 110.4(7) . .
C55 C54 C53 112.7(8) . .
C54 C55 C703 121.6(8) . .
C57 C56 O10 112.8(7) . .
C56 C57 C59 113.8(8) . .
C56 C57 C58 109.2(9) . .
C59 C57 C58 109.7(8) . .
O11 C60 N12 126.0(8) . .
O11 C60 C61 124.0(8) . .
N12 C60 C61 109.8(8) . .
N13 C61 C62 121.0(7) . .
N13 C61 C60 118.3(8) . .
C62 C61 C60 120.6(9) . .
C63 C62 C61 122.1(8) . .
C62 C63 O12 127.6(9) . .
C62 C63 C64 118.0(8) . .
O12 C63 C64 114.3(8) . .
C68 C64 C65 117.6(8) . .
C68 C64 C63 125.1(8) . .
C65 C64 C63 117.3(8) . .
N13 C65 N14 117.4(8) . .
N13 C65 C64 121.2(8) . .
N14 C65 C64 121.3(8) . .
N14 C66 N15 115.8(8) . .
N14 C66 C67 122.7(9) . .
N15 C66 C67 121.5(8) . .
C68 C67 C66 114.2(7) . .
C64 C68 C67 123.2(8) . .
O12 C69 C70 108.6(7) . .
C71 C70 C72 108.0(8) . .
C71 C70 C69 109.3(8) . .
C72 C70 C69 110.7(7) . .
O13 C73 N15 123.6(8) . .
O13 C73 C74 119.2(8) . .
N15 C73 C74 117.1(8) . .
N16 C74 C75 125.3(7) . .
N16 C74 C73 111.8(8) . .
C75 C74 C73 122.9(8) . .
C74 C75 C76 122.1(8) . .
O14 C76 C75 133.6(8) . .
O14 C76 C77 111.8(8) . .
C75 C76 C77 114.6(8) . .
C78 C77 C82 124.6(7) . .
C78 C77 C76 116.5(8) . .
C82 C77 C76 118.8(8) . .
N16 C78 C77 126.5(7) . .
N16 C78 C79 117.2(7) . .
C77 C78 C79 116.3(7) . .
C80 C79 C78 121.6(7) . .
C79 C80 C81 118.0(7) . .
C79 C80 C91 116.0(7) . .
C81 C80 C91 126.0(8) . .
O15 C81 C82 122.4(7) . .
O15 C81 C80 116.2(8) . .
C82 C81 C80 121.3(7) . .
C77 C82 C81 118.1(7) . .
O14 C83 C84 100.2(6) . .
C86 C84 C83 121.6(13) . .
C86 C84 C85 110.7(10) . .
C83 C84 C85 107.6(11) . .
O15 C87 C88 111.8(7) . .
C89 C88 C87 112.8(8) . .
C89 C88 C90 110.5(8) . .
C87 C88 C90 109.1(9) . .
O16 C91 N17 122.3(8) . .
O16 C91 C80 120.2(8) . .
N17 C91 C80 117.4(9) . .
O17 C92 N18 126.9(9) . .
O17 C92 C93 120.6(10) . .
N18 C92 C93 112.5(10) . .
C94 C93 N19 128.3(9) . .
C94 C93 C92 117.1(10) . .
N19 C93 C92 114.4(9) . .
C93 C94 C95 113.9(8) . .
C96 C95 C94 120.2(9) . .
C95 C96 C97 118.9(9) . .
N19 C97 C96 123.0(9) . .
N19 C97 C98 115.4(8) . .
C96 C97 C98 121.5(9) . .
N20 C98 C99 124.1(9) . .
N20 C98 C97 112.8(10) . .
C99 C98 C97 123.1(9) . .
C98 C99 C100 117.8(8) . .
C99 C100 C101 115.5(8) . .
N21 C101 C100 124.3(9) . .
N21 C101 C102 118.7(9) . .
C100 C101 C102 117.0(10) . .
N22 C102 C103 123.2(8) . .
N22 C102 C101 120.4(10) . .
C103 C102 C101 116.3(10) . .
C104 C103 C102 120.0(8) . .
C103 C104 C105 120.1(8) . .
C104 C105 C106 113.7(9) . .
N22 C106 C107 115.1(11) . .
N22 C106 C105 125.9(9) . .
C107 C106 C105 119.0(11) . .
O18 C107 N23 116.1(9) . .
O18 C107 C106 127.2(9) . .
N23 C107 C106 116.6(10) . .
O19 C108 N24 116.0(9) . .
O19 C108 C109 123.0(10) . .
N24 C108 C109 120.4(9) . .
C110 C109 C114 121.7(8) . .
C110 C109 C108 114.4(9) . .
C114 C109 C108 123.9(9) . .
C109 C110 C111 122.9(9) . .
N25 C111 C112 123.3(9) . .
N25 C111 C110 118.5(9) . .
C112 C111 C110 118.0(10) . .
C117 C112 C111 118.5(9) . .
C117 C112 C113 125.6(10) . .
C111 C112 C113 115.8(9) . .
C114 C113 C112 122.6(9) . .
O20 C114 C113 120.3(10) . .
O20 C114 C109 121.0(10) . .
C113 C114 C109 118.7(9) . .
N25 C115 C116 126.0(7) . .
N25 C115 C203 111.4(10) . .
C116 C115 C203 122.5(11) . .
C115 C116 C117 116.6(9) . .
O21 C117 C112 117.2(10) . .
O21 C117 C116 122.1(11) . .
C112 C117 C116 120.6(10) . .
O20 C118 C119 108.0(8) . .
C118 C119 C121 113.9(9) . .
C118 C119 C120 106.7(8) . .
C121 C119 C120 108.2(8) . .
C123 C122 O21 120.5(13) . .
C122 C123 C124 118.4(14) . .
C122 C123 C125 119.8(14) . .
C124 C123 C125 101.8(12) . .
N26 C127 N27 117.7(9) . .
N26 C127 C128 124.5(8) . .
N27 C127 C128 117.6(9) . .
C129 C128 C127 115.4(8) . .
C130 C129 C128 129.1(10) . .
C129 C130 C134 129.9(12) . .
C129 C130 C131 111.3(10) . .
C134 C130 C131 118.7(10) . .
N28 C131 N27 119.6(10) . .
N28 C131 C130 118.6(10) . .
N27 C131 C130 121.7(10) . .
C134 C133 C207 115.6(10) . .
C133 C134 O23 121.9(12) . .
C133 C134 C130 123.7(11) . .
O23 C134 C130 114.3(12) . .
O23 C135 C136 107.8(12) . .
C138 C136 C137 109.0(16) . .
C138 C136 C135 106.0(14) . .
C137 C136 C135 107.2(13) . .
O24 C139 N29 121.4(14) . .
O24 C139 C207 131.4(13) . .
N29 C139 C207 107.2(12) . .
N29 C140 N30 112.6(11) . .
N29 C140 C141 130.9(13) . .
N30 C140 C141 116.5(14) . .
C142 C141 C140 126.0(14) . .
C141 C142 C604 117.5(13) . .
C149 C148 O25 113.0(16) . .
C148 C149 C151 117.4(15) . .
C148 C149 C206 132.1(16) . .
C151 C149 C206 110.4(14) . .
N32 C152 O26 135.1(14) . .
N32 C152 C601 116.2(10) . .
O26 C152 C601 108.5(14) . .
O27 C158 N34 120.0(19) . .
O27 C158 C504 125.0(16) . .
N34 C158 C504 114.4(15) . .
C165 C164 N36 130.1(13) . .
C165 C164 C502 116.5(14) . .
N36 C164 C502 113.3(11) . .
C166 C165 C164 128.4(19) . .
C165 C166 C167 113(2) . .
C166 C167 C501 128(2) . .
O29 C171 N36 125.0(10) . .
O29 C171 C172 117.6(10) . .
N36 C171 C172 117.3(9) . .
N37 C172 C173 124.6(7) . .
N37 C172 C171 112.0(8) . .
C173 C172 C171 123.1(9) . .
C172 C173 C174 120.0(9) . .
C173 C174 O30 126.7(10) . .
C173 C174 C175 120.3(9) . .
O30 C174 C175 112.8(9) . .
C180 C175 C205 120.3(8) . .
C180 C175 C174 125.1(9) . .
C205 C175 C174 114.4(8) . .
C178 C177 N38 129.3(7) . .
C178 C177 C205 115.3(9) . .
N38 C177 C205 114.6(8) . .
C177 C178 C179 122.6(8) . .
C180 C179 C178 119.6(7) . .
C179 C180 C175 120.2(8) . .
C204 C182 C183 106.2(11) . .
C204 C182 C184 113.5(9) . .
C183 C182 C184 114.2(10) . .
O31 C185 N38 123.3(9) . .
O31 C185 C186 128.5(8) . .
N38 C185 C186 108.1(8) . .
N39 C186 C187 127.0(8) . .
N39 C186 C185 118.5(9) . .
C187 C186 C185 114.5(10) . .
C188 C187 C186 113.3(9) . .
C187 C188 C189 123.1(10) . .
C187 C188 O32 124.8(12) . .
C189 C188 O32 112.1(11) . .
C188 C189 C190 117.2(10) . .
C188 C189 C194 124.8(11) . .
C190 C189 C194 118.0(10) . .
N39 C190 C189 122.2(10) . .
N39 C190 C191 120.2(9) . .
C189 C190 C191 117.2(10) . .
C192 C191 C190 124.6(10) . .
C192 C191 N40 117.0(11) . .
C190 C191 N40 118.3(10) . .
C191 C192 C193 119.6(10) . .
C194 C193 C192 118.1(9) . .
C193 C194 C189 122.4(9) . .
O32 C195 C196 107.8(8) . .
C197 C196 C195 105.7(9) . .
C197 C196 C198 98.0(10) . .
C195 C196 C198 101.9(11) . .
C5 C202 C8 122.5(10) . .
C5 C202 O3 117.1(9) . .
C8 C202 O3 120.3(9) . .
O22 C203 N26 119.8(10) . .
O22 C203 C115 122.6(9) . .
N26 C203 C115 117.3(10) . .
O30 C204 C182 106.1(9) . .
C175 C205 N37 124.8(7) . .
C175 C205 C177 121.7(8) . .
N37 C205 C177 113.5(8) . .
N28 C207 C139 121.1(13) . .
N28 C207 C133 122.5(11) . .
C139 C207 C133 116.5(13) . .
C501 C500 C505 120.0 . .
C501 C500 O500 125.1(13) . .
C505 C500 O500 114.9(13) . .
C500 C501 C502 120.0 . .
C500 C501 C167 127.2(12) . .
C502 C501 C167 112.3(12) . .
N503 C502 C501 120.0 . .
N503 C502 C164 119.4(11) . .
C501 C502 C164 120.6(11) . .
C504 N503 C502 120.0 . .
C505 C504 N503 120.0 . .
C505 C504 C158 122.0(12) . .
N503 C504 C158 117.9(12) . .
C504 C505 C500 120.0 . .
C601 C600 C605 120.0 . .
C600 C601 N602 120.0 . .
C600 C601 C152 126.0(9) . .
N602 C601 C152 113.8(9) . .
C603 N602 C601 120.0 . .
N30 C603 N602 115.2(8) . .
N30 C603 C604 124.7(8) . .
N602 C603 C604 120.0 . .
C605 C604 C603 120.0 . .
C605 C604 C142 124.0(9) . .
C603 C604 C142 116.0(9) . .
O25 C605 C604 118.2(10) . .
O25 C605 C600 121.8(10) . .
C604 C605 C600 120.0 . .
C500 O500 C510 145.2(16) . .
O500 C510 C890 108(2) . .
C701 C700 N705 120.0 . .
C701 C700 C47 129.0(5) . .
N705 C700 C47 110.9(5) . .
C700 C701 C702 120.0 . .
O10 C702 C703 126.8(4) . .
O10 C702 C701 113.2(4) . .
C703 C702 C701 120.0 . .
C702 C703 C704 120.0 . .
C702 C703 C55 118.9(5) . .
C704 C703 C55 120.7(5) . .
N11 C704 N705 121.9(5) . .
N11 C704 C703 118.0(4) . .
N705 C704 C703 120.0 . .
C704 N705 C700 120.0 . .
N32 C800 C801 126.9(5) . .
N32 C800 N805 113.1(5) . .
C801 C800 N805 120.0 . .
C802 C801 C800 120.0 . .
C801 C802 C803 120.0 . .
C802 C803 C804 120.0 . .
N34 C804 N805 108.9(5) . .
N34 C804 C803 130.6(5) . .
N805 C804 C803 120.0 . .
C804 N805 C800 120.0 . .
C170 C890 C820 131(2) . .
C170 C890 C510 93.8(12) . .
C820 C890 C510 131(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N1 1.191(10) .
O1X C5X 1.403(10) .
O1X C1X 1.512(10) .
N1 O2 1.246(9) .
N1 C1 1.488(13) .
C1 C2 1.373(12) .
C1 C6 1.397(12) .
C1X O2X 1.303(10) .
C1X C2X 1.532(13) .
N2 C6 1.320(11) .
N2 C7 1.308(9) .
C2 C3 1.476(13) .
C2X O3X 1.354(10) .
C2X C3X 1.588(15) .
O3 C9 1.480(9) .
O3 C202 1.413(10) .
N3 C14 1.357(9) .
N3 C13 1.383(10) .
C3 C4 1.367(12) .
C3X O4X 1.206(10) .
C3X C4X 1.416(11) .
O4 C13 1.257(10) .
N4 C19 1.350(9) .
N4 C20 1.350(9) .
C4 C5 1.367(12) .
C4X O5X 1.320(8) .
C4X C5X 1.517(16) .
O5 C22 1.394(9) .
O5 C23 1.439(8) .
N5 C27 1.312(9) .
N5 C28 1.411(10) .
C5 C202 1.343(11) .
C5 C6 1.480(12) .
O6 C27 1.233(8) .
N6 C34 1.303(11) .
N6 C33 1.416(11) .
O7 C36 1.423(12) .
O7 C37 1.506(14) .
N7 C41 1.405(10) .
N7 C42 1.377(9) .
C7 C8 1.437(11) .
C7 C13 1.463(11) .
O8 C41 1.224(10) .
N8 C46 1.295(9) .
N8 C42 1.326(9) .
C8 C202 1.354(10) .
O9 C47 1.263(10) .
N9 C47 1.316(9) .
N9 C46 1.368(9) .
C9 C10 1.485(11) .
O10 C702 1.330(6) .
O10 C56 1.463(9) .
C10 C12 1.462(10) .
C10 C11 1.522(12) .
O11 C60 1.211(9) .
N11 C704 1.320(7) .
N11 C53 1.321(9) .
O12 C63 1.379(9) .
O12 C69 1.424(8) .
N12 C60 1.364(9) .
N12 C53 1.418(10) .
O13 C73 1.258(9) .
N13 C61 1.301(8) .
N13 C65 1.334(9) .
O14 C76 1.337(9) .
O14 C83 1.425(8) .
N14 C66 1.305(9) .
N14 C65 1.333(9) .
C14 C15 1.343(9) .
C14 C19 1.489(10) .
O15 C81 1.367(9) .
O15 C87 1.415(8) .
N15 C73 1.330(9) .
N15 C66 1.365(9) .
C15 C16 1.455(11) .
O16 C91 1.209(9) .
N16 C78 1.324(9) .
N16 C74 1.376(9) .
C16 C17 1.333(11) .
O17 C92 1.225(10) .
N17 C91 1.327(9) .
N17 N18 1.406(8) .
C17 C18 1.404(10) .
O18 C107 1.222(8) .
N18 C92 1.356(11) .
C18 C19 1.378(10) .
C18 C22 1.470(11) .
O19 C108 1.221(8) .
N19 C97 1.350(9) .
N19 C93 1.374(10) .
O20 C114 1.343(10) .
O20 C118 1.437(9) .
N20 C98 1.365(10) .
N20 N21 1.329(8) .
C20 C21 1.348(10) .
C20 C27 1.470(10) .
O21 C117 1.349(10) .
O21 C122 1.407(11) .
N21 C101 1.301(10) .
C21 C22 1.328(10) .
O22 C203 1.265(10) .
N22 C102 1.343(10) .
N22 C106 1.336(10) .
O23 C134 1.345(12) .
O23 C135 1.452(11) .
N23 N24 1.371(8) .
N23 C107 1.334(9) .
C23 C24 1.472(10) .
O24 C139 1.168(12) .
N24 C108 1.355(10) .
C24 C26 1.522(11) .
C24 C25 1.576(13) .
O25 C605 1.334(10) .
O25 C148 1.45(2) .
N25 C111 1.334(10) .
N25 C115 1.366(11) .
O26 C152 1.309(14) .
N26 C127 1.338(10) .
N26 C203 1.301(9) .
O27 C158 1.260(17) .
N27 C127 1.326(9) .
N27 C131 1.334(11) .
N28 C207 1.299(12) .
N28 C131 1.370(11) .
C28 C33 1.362(11) .
C28 C29 1.399(10) .
O29 C171 1.275(11) .
N29 C140 1.363(14) .
N29 C139 1.413(12) .
C29 C30 1.439(11) .
O30 C174 1.360(10) .
O30 C204 1.479(10) .
N30 C603 1.341(10) .
N30 C140 1.348(12) .
C30 C31 1.244(12) .
O31 C185 1.205(9) .
C31 C32 1.533(13) .
O32 C195 1.457(10) .
O32 C188 1.417(10) .
N32 C152 1.290(16) .
N32 C800 1.329(10) .
C32 C36 1.409(13) .
C32 C33 1.410(11) .
O33 N40 1.185(7) .
O34 N40 1.258(8) .
N34 C804 1.359(12) .
N34 C158 1.297(16) .
C34 C35 1.389(12) .
C34 C41 1.485(13) .
C35 C36 1.383(14) .
N36 C171 1.280(11) .
N36 C164 1.378(11) .
N37 C172 1.337(9) .
N37 C205 1.392(9) .
C37 C38 1.542(15) .
N38 C185 1.422(9) .
N38 C177 1.377(9) .
C38 C40 1.505(15) .
C38 C39 1.582(16) .
N39 C186 1.275(9) .
N39 C190 1.285(9) .
N40 C191 1.473(11) .
C42 C43 1.426(11) .
C43 C44 1.415(11) .
C44 C45 1.366(10) .
C45 C46 1.415(10) .
C47 C700 1.438(9) .
C53 C54 1.375(10) .
C54 C55 1.353(12) .
C55 C703 1.385(10) .
C56 C57 1.436(11) .
C57 C59 1.594(13) .
C57 C58 1.555(13) .
C60 C61 1.509(11) .
C61 C62 1.370(10) .
C62 C63 1.328(10) .
C63 C64 1.409(10) .
C64 C68 1.385(10) .
C64 C65 1.406(10) .
C66 C67 1.476(10) .
C67 C68 1.362(10) .
C69 C70 1.540(11) .
C70 C71 1.495(11) .
C70 C72 1.525(12) .
C73 C74 1.491(11) .
C74 C75 1.336(10) .
C75 C76 1.378(11) .
C76 C77 1.517(10) .
C77 C78 1.385(9) .
C77 C82 1.383(10) .
C78 C79 1.456(10) .
C79 C80 1.375(10) .
C80 C81 1.456(9) .
C80 C91 1.501(11) .
C81 C82 1.385(10) .
C83 C84 1.535(12) .
C84 C86 1.454(17) .
C84 C85 1.517(16) .
C87 C88 1.481(11) .
C88 C89 1.517(13) .
C88 C90 1.556(12) .
C92 C93 1.545(12) .
C93 C94 1.329(11) .
C94 C95 1.476(12) .
C95 C96 1.374(10) .
C96 C97 1.391(11) .
C97 C98 1.501(11) .
C98 C99 1.403(11) .
C99 C100 1.347(9) .
C100 C101 1.453(11) .
C101 C102 1.492(11) .
C102 C103 1.362(11) .
C103 C104 1.384(10) .
C104 C105 1.411(11) .
C105 C106 1.428(12) .
C106 C107 1.442(12) .
C108 C109 1.476(12) .
C109 C110 1.342(10) .
C109 C114 1.388(11) .
C110 C111 1.420(11) .
C111 C112 1.424(11) .
C112 C117 1.386(12) .
C112 C113 1.491(12) .
C113 C114 1.353(11) .
C115 C116 1.411(12) .
C115 C203 1.437(12) .
C116 C117 1.348(11) .
C118 C119 1.516(12) .
C119 C121 1.496(12) .
C119 C120 1.553(12) .
C122 C123 1.231(15) .
C123 C124 1.537(16) .
C123 C125 1.594(17) .
C127 C128 1.449(12) .
C128 C129 1.389(12) .
C129 C130 1.338(12) .
C130 C134 1.362(12) .
C130 C131 1.472(12) .
C133 C134 1.330(13) .
C133 C207 1.509(15) .
C135 C136 1.601(18) .
C136 C138 1.337(17) .
C136 C137 1.514(17) .
C139 C207 1.481(16) .
C140 C141 1.369(15) .
C141 C142 1.344(15) .
C142 C604 1.386(16) .
C148 C149 1.275(18) .
C149 C151 1.545(17) .
C149 C206 1.475(17) .
C152 C601 1.543(14) .
C158 C504 1.44(2) .
C164 C165 1.300(16) .
C164 C502 1.424(13) .
C165 C166 1.355(19) .
C166 C167 1.29(3) .
C167 C501 1.45(3) .
C170 C890 1.555(14) .
C171 C172 1.531(12) .
C172 C173 1.361(10) .
C173 C174 1.344(11) .
C174 C175 1.456(12) .
C175 C180 1.376(10) .
C175 C205 1.393(10) .
C177 C178 1.374(10) .
C177 C205 1.447(10) .
C178 C179 1.433(11) .
C179 C180 1.362(11) .
C182 C204 1.488(13) .
C182 C183 1.576(16) .
C182 C184 1.610(15) .
C185 C186 1.538(11) .
C186 C187 1.447(11) .
C187 C188 1.285(11) .
C188 C189 1.381(12) .
C189 C190 1.408(12) .
C189 C194 1.457(12) .
C190 C191 1.407(12) .
C191 C192 1.319(11) .
C192 C193 1.455(13) .
C193 C194 1.340(12) .
C195 C196 1.500(12) .
C196 C197 1.540(13) .
C196 C198 1.501(17) .
C500 C501 1.3900 .
C500 C505 1.3900 .
C500 O500 1.480(12) .
C501 C502 1.3900 .
C502 N503 1.3900 .
N503 C504 1.3900 .
C504 C505 1.3900 .
C600 C601 1.3900 .
C600 C605 1.3900 .
C601 N602 1.3900 .
N602 C603 1.3900 .
C603 C604 1.3900 .
C604 C605 1.3900 .
O500 C510 1.566(14) .
C510 C890 1.589(19) .
C700 C701 1.3900 .
C700 N705 1.3900 .
C701 C702 1.3900 .
C702 C703 1.3900 .
C703 C704 1.3900 .
C704 N705 1.3900 .
C800 C801 1.3900 .
C800 N805 1.3900 .
C801 C802 1.3900 .
C802 C803 1.3900 .
C803 C804 1.3900 .
C804 N805 1.3900 .
C820 C890 1.595(18) .
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
O1 N1 C1 C2 146.1(10) . . . .
O2 N1 C1 C2 -34.2(11) . . . .
O1 N1 C1 C6 -25.4(12) . . . .
O2 N1 C1 C6 154.3(8) . . . .
C5X O1X C1X O2X 89.7(12) . . . .
C5X O1X C1X C2X -35.5(17) . . . .
C6 C1 C2 C3 -4.1(13) . . . .
N1 C1 C2 C3 -174.9(8) . . . .
O2X C1X C2X O3X 67.8(15) . . . .
O1X C1X C2X O3X -163.2(13) . . . .
O2X C1X C2X C3X -116.7(12) . . . .
O1X C1X C2X C3X 12(2) . . . .
C1 C2 C3 C4 4.2(13) . . . .
O3X C2X C3X O4X 21(2) . . . .
C1X C2X C3X O4X -153.9(12) . . . .
O3X C2X C3X C4X 163.7(16) . . . .
C1X C2X C3X C4X -10.9(18) . . . .
C2 C3 C4 C5 -2.0(14) . . . .
O4X C3X C4X O5X -76(2) . . . .
C2X C3X C4X O5X 152.3(11) . . . .
O4X C3X C4X C5X 165.6(14) . . . .
C2X C3X C4X C5X 33.6(17) . . . .
C3 C4 C5 C202 179.7(9) . . . .
C3 C4 C5 C6 -0.7(13) . . . .
C1X O1X C5X C4X 56.9(13) . . . .
O5X C4X C5X O1X 163.9(11) . . . .
C3X C4X C5X O1X -61.6(17) . . . .
C7 N2 C6 C1 -178.7(7) . . . .
C7 N2 C6 C5 -3.6(10) . . . .
C2 C1 C6 N2 176.7(8) . . . .
N1 C1 C6 N2 -12.9(11) . . . .
C2 C1 C6 C5 1.4(12) . . . .
N1 C1 C6 C5 171.9(7) . . . .
C202 C5 C6 N2 5.2(11) . . . .
C4 C5 C6 N2 -174.4(7) . . . .
C202 C5 C6 C1 -179.3(7) . . . .
C4 C5 C6 C1 1.1(10) . . . .
C6 N2 C7 C8 -2.0(10) . . . .
C6 N2 C7 C13 -179.5(6) . . . .
N2 C7 C8 C202 5.9(10) . . . .
C13 C7 C8 C202 -176.5(6) . . . .
C202 O3 C9 C10 -172.1(6) . . . .
O3 C9 C10 C12 175.4(7) . . . .
O3 C9 C10 C11 -57.8(9) . . . .
C14 N3 C13 O4 -7.9(10) . . . .
C14 N3 C13 C7 169.9(6) . . . .
N2 C7 C13 O4 168.6(6) . . . .
C8 C7 C13 O4 -9.1(9) . . . .
N2 C7 C13 N3 -9.0(9) . . . .
C8 C7 C13 N3 173.2(6) . . . .
C13 N3 C14 C15 -7.7(10) . . . .
C13 N3 C14 C19 177.1(6) . . . .
N3 C14 C15 C16 -172.5(6) . . . .
C19 C14 C15 C16 2.7(9) . . . .
C14 C15 C16 C17 1.5(11) . . . .
C15 C16 C17 C18 -5.3(11) . . . .
C91 N17 N18 C92 167.7(7) . . . .
C16 C17 C18 C19 5.1(11) . . . .
C16 C17 C18 C22 175.7(7) . . . .
C20 N4 C19 C18 2.8(10) . . . .
C20 N4 C19 C14 179.9(6) . . . .
C17 C18 C19 N4 176.1(6) . . . .
C22 C18 C19 N4 4.5(10) . . . .
C17 C18 C19 C14 -0.9(10) . . . .
C22 C18 C19 C14 -172.5(6) . . . .
N3 C14 C19 N4 -4.8(8) . . . .
C15 C14 C19 N4 179.7(6) . . . .
N3 C14 C19 C18 172.6(6) . . . .
C15 C14 C19 C18 -2.9(9) . . . .
C19 N4 C20 C21 -6.6(10) . . . .
C19 N4 C20 C27 177.8(6) . . . .
C98 N20 N21 C101 -1.1(10) . . . .
N4 C20 C21 C22 2.4(11) . . . .
C27 C20 C21 C22 178.1(6) . . . .
C20 C21 C22 O5 -177.1(7) . . . .
C20 C21 C22 C18 5.8(11) . . . .
C23 O5 C22 C21 29.7(10) . . . .
C23 O5 C22 C18 -153.0(6) . . . .
C19 C18 C22 C21 -8.7(9) . . . .
C17 C18 C22 C21 179.7(6) . . . .
C19 C18 C22 O5 173.7(5) . . . .
C17 C18 C22 O5 2.1(9) . . . .
C22 O5 C23 C24 147.4(7) . . . .
C107 N23 N24 C108 -178.8(7) . . . .
O5 C23 C24 C26 174.1(8) . . . .
O5 C23 C24 C25 -64.6(9) . . . .
C28 N5 C27 O6 -5.0(12) . . . .
C28 N5 C27 C20 169.0(7) . . . .
C21 C20 C27 O6 -11.0(10) . . . .
N4 C20 C27 O6 164.8(7) . . . .
C21 C20 C27 N5 174.8(7) . . . .
N4 C20 C27 N5 -9.4(10) . . . .
C27 N5 C28 C33 -178.5(8) . . . .
C27 N5 C28 C29 4.4(12) . . . .
C33 C28 C29 C30 5.8(11) . . . .
N5 C28 C29 C30 -177.0(6) . . . .
C28 C29 C30 C31 -3.5(14) . . . .
C29 C30 C31 C32 2.8(15) . . . .
C30 C31 C32 C36 176.9(9) . . . .
C30 C31 C32 C33 -4.5(13) . . . .
C29 C28 C33 N6 176.0(7) . . . .
N5 C28 C33 N6 -1.2(11) . . . .
C29 C28 C33 C32 -8.0(12) . . . .
N5 C28 C33 C32 174.8(7) . . . .
C34 N6 C33 C28 176.3(7) . . . .
C34 N6 C33 C32 0.2(10) . . . .
C36 C32 C33 C28 -174.2(8) . . . .
C31 C32 C33 C28 7.2(11) . . . .
C36 C32 C33 N6 1.8(11) . . . .
C31 C32 C33 N6 -176.8(7) . . . .
C33 N6 C34 C35 2.5(13) . . . .
C33 N6 C34 C41 177.7(7) . . . .
N6 C34 C35 C36 -6.9(14) . . . .
C41 C34 C35 C36 177.6(8) . . . .
C34 C35 C36 C32 8.3(13) . . . .
C34 C35 C36 O7 -175.4(7) . . . .
C33 C32 C36 C35 -6.3(13) . . . .
C31 C32 C36 C35 172.2(8) . . . .
C33 C32 C36 O7 177.1(7) . . . .
C31 C32 C36 O7 -4.3(12) . . . .
C37 O7 C36 C35 39.0(12) . . . .
C37 O7 C36 C32 -144.7(9) . . . .
C36 O7 C37 C38 85(2) . . . .
O7 C37 C38 C40 -165.9(19) . . . .
O7 C37 C38 C39 19(3) . . . .
C42 N7 C41 O8 -3.0(12) . . . .
C42 N7 C41 C34 179.5(7) . . . .
N6 C34 C41 O8 178.2(8) . . . .
C35 C34 C41 O8 -5.9(12) . . . .
N6 C34 C41 N7 -4.4(11) . . . .
C35 C34 C41 N7 171.5(7) . . . .
C46 N8 C42 N7 176.7(6) . . . .
C46 N8 C42 C43 -1.0(10) . . . .
C41 N7 C42 N8 177.2(6) . . . .
C41 N7 C42 C43 -5.0(10) . . . .
N8 C42 C43 C44 -0.1(10) . . . .
N7 C42 C43 C44 -177.7(6) . . . .
C42 C43 C44 C45 0.3(11) . . . .
C43 C44 C45 C46 0.5(11) . . . .
C42 N8 C46 N9 -179.8(6) . . . .
C42 N8 C46 C45 2.0(10) . . . .
C47 N9 C46 N8 154.7(7) . . . .
C47 N9 C46 C45 -27.1(10) . . . .
C44 C45 C46 N8 -1.7(10) . . . .
C44 C45 C46 N9 -179.8(6) . . . .
C46 N9 C47 O9 12.1(11) . . . .
C46 N9 C47 C700 -167.5(6) . . . .
C704 N11 C53 C54 -1.8(11) . . . .
C704 N11 C53 N12 -177.9(5) . . . .
C60 N12 C53 C54 -10.3(11) . . . .
C60 N12 C53 N11 166.1(7) . . . .
N11 C53 C54 C55 3.4(11) . . . .
N12 C53 C54 C55 179.1(7) . . . .
C53 C54 C55 C703 -0.9(10) . . . .
C702 O10 C56 C57 174.5(6) . . . .
O10 C56 C57 C59 -58.8(10) . . . .
O10 C56 C57 C58 178.3(7) . . . .
C53 N12 C60 O11 14.0(12) . . . .
C53 N12 C60 C61 -170.3(7) . . . .
C65 N13 C61 C62 -3.3(11) . . . .
C65 N13 C61 C60 174.2(6) . . . .
O11 C60 C61 N13 173.8(7) . . . .
N12 C60 C61 N13 -2.0(9) . . . .
O11 C60 C61 C62 -8.7(11) . . . .
N12 C60 C61 C62 175.5(6) . . . .
N13 C61 C62 C63 3.4(11) . . . .
C60 C61 C62 C63 -174.0(7) . . . .
C61 C62 C63 O12 176.6(7) . . . .
C61 C62 C63 C64 -1.4(11) . . . .
C69 O12 C63 C62 9.0(11) . . . .
C69 O12 C63 C64 -172.9(6) . . . .
C62 C63 C64 C68 -178.6(7) . . . .
O12 C63 C64 C68 3.1(11) . . . .
C62 C63 C64 C65 -0.6(11) . . . .
O12 C63 C64 C65 -178.9(6) . . . .
C61 N13 C65 N14 -176.3(7) . . . .
C61 N13 C65 C64 1.3(11) . . . .
C66 N14 C65 N13 178.1(7) . . . .
C66 N14 C65 C64 0.5(11) . . . .
C68 C64 C65 N13 178.8(7) . . . .
C63 C64 C65 N13 0.7(11) . . . .
C68 C64 C65 N14 -3.6(11) . . . .
C63 C64 C65 N14 178.2(7) . . . .
C65 N14 C66 N15 -175.2(6) . . . .
C65 N14 C66 C67 1.5(11) . . . .
C73 N15 C66 N14 165.1(7) . . . .
C73 N15 C66 C67 -11.6(12) . . . .
N14 C66 C67 C68 -0.1(10) . . . .
N15 C66 C67 C68 176.4(7) . . . .
C65 C64 C68 C67 5.1(11) . . . .
C63 C64 C68 C67 -176.9(7) . . . .
C66 C67 C68 C64 -3.3(11) . . . .
C63 O12 C69 C70 -177.7(6) . . . .
O12 C69 C70 C71 -179.3(7) . . . .
O12 C69 C70 C72 -60.4(9) . . . .
C66 N15 C73 O13 11.1(13) . . . .
C66 N15 C73 C74 -172.9(7) . . . .
C78 N16 C74 C75 0.9(11) . . . .
C78 N16 C74 C73 178.5(6) . . . .
O13 C73 C74 N16 -178.1(7) . . . .
N15 C73 C74 N16 5.7(9) . . . .
O13 C73 C74 C75 -0.5(11) . . . .
N15 C73 C74 C75 -176.7(7) . . . .
N16 C74 C75 C76 -3.2(12) . . . .
C73 C74 C75 C76 179.6(7) . . . .
C83 O14 C76 C75 -10.5(13) . . . .
C83 O14 C76 C77 171.8(7) . . . .
C74 C75 C76 O14 -175.0(8) . . . .
C74 C75 C76 C77 2.8(11) . . . .
O14 C76 C77 C78 177.6(6) . . . .
C75 C76 C77 C78 -0.6(10) . . . .
O14 C76 C77 C82 -5.0(10) . . . .
C75 C76 C77 C82 176.8(7) . . . .
C74 N16 C78 C77 1.5(11) . . . .
C74 N16 C78 C79 -177.2(6) . . . .
C82 C77 C78 N16 -178.8(8) . . . .
C76 C77 C78 N16 -1.6(11) . . . .
C82 C77 C78 C79 -0.1(11) . . . .
C76 C77 C78 C79 177.1(7) . . . .
N16 C78 C79 C80 177.8(7) . . . .
C77 C78 C79 C80 -1.0(10) . . . .
C78 C79 C80 C81 2.2(10) . . . .
C78 C79 C80 C91 -176.8(7) . . . .
C87 O15 C81 C82 6.9(10) . . . .
C87 O15 C81 C80 -175.9(6) . . . .
C79 C80 C81 O15 -179.8(6) . . . .
C91 C80 C81 O15 -0.8(10) . . . .
C79 C80 C81 C82 -2.6(10) . . . .
C91 C80 C81 C82 176.4(7) . . . .
C78 C77 C82 C81 -0.3(12) . . . .
C76 C77 C82 C81 -177.4(7) . . . .
O15 C81 C82 C77 178.6(7) . . . .
C80 C81 C82 C77 1.6(11) . . . .
C76 O14 C83 C84 -179.9(9) . . . .
O14 C83 C84 C86 55.7(12) . . . .
O14 C83 C84 C85 -73.3(11) . . . .
C81 O15 C87 C88 171.9(7) . . . .
O15 C87 C88 C89 62.7(9) . . . .
O15 C87 C88 C90 -174.0(7) . . . .
N18 N17 C91 O16 0.9(10) . . . .
N18 N17 C91 C80 177.6(6) . . . .
C79 C80 C91 O16 0.9(10) . . . .
C81 C80 C91 O16 -178.1(6) . . . .
C79 C80 C91 N17 -175.8(7) . . . .
C81 C80 C91 N17 5.2(10) . . . .
N17 N18 C92 O17 6.3(12) . . . .
N17 N18 C92 C93 -176.8(6) . . . .
C97 N19 C93 C94 1.5(11) . . . .
C97 N19 C93 C92 175.3(6) . . . .
O17 C92 C93 C94 -8.8(11) . . . .
N18 C92 C93 C94 174.1(7) . . . .
O17 C92 C93 N19 176.6(7) . . . .
N18 C92 C93 N19 -0.5(9) . . . .
N19 C93 C94 C95 0.3(12) . . . .
C92 C93 C94 C95 -173.3(6) . . . .
C93 C94 C95 C96 -0.9(11) . . . .
C94 C95 C96 C97 -0.4(11) . . . .
C93 N19 C97 C96 -2.9(10) . . . .
C93 N19 C97 C98 -178.9(5) . . . .
C95 C96 C97 N19 2.4(11) . . . .
C95 C96 C97 C98 178.2(6) . . . .
N21 N20 C98 C99 1.2(10) . . . .
N21 N20 C98 C97 -176.1(5) . . . .
N19 C97 C98 N20 167.8(6) . . . .
C96 C97 C98 N20 -8.3(9) . . . .
N19 C97 C98 C99 -9.6(10) . . . .
C96 C97 C98 C99 174.4(7) . . . .
N20 C98 C99 C100 -0.1(11) . . . .
C97 C98 C99 C100 177.0(6) . . . .
C98 C99 C100 C101 -1.0(9) . . . .
N20 N21 C101 C100 0.0(11) . . . .
N20 N21 C101 C102 -179.5(5) . . . .
C99 C100 C101 N21 1.0(10) . . . .
C99 C100 C101 C102 -179.4(5) . . . .
C106 N22 C102 C103 1.7(10) . . . .
C106 N22 C102 C101 177.8(6) . . . .
N21 C101 C102 N22 -179.5(6) . . . .
C100 C101 C102 N22 0.9(9) . . . .
N21 C101 C102 C103 -3.1(9) . . . .
C100 C101 C102 C103 177.3(6) . . . .
N22 C102 C103 C104 0.3(11) . . . .
C101 C102 C103 C104 -176.0(6) . . . .
C102 C103 C104 C105 -5.5(10) . . . .
C103 C104 C105 C106 8.0(10) . . . .
C102 N22 C106 C107 -177.8(6) . . . .
C102 N22 C106 C105 1.7(10) . . . .
C104 C105 C106 N22 -6.4(11) . . . .
C104 C105 C106 C107 173.0(6) . . . .
N24 N23 C107 O18 -9.5(10) . . . .
N24 N23 C107 C106 173.6(6) . . . .
N22 C106 C107 O18 -177.8(6) . . . .
C105 C106 C107 O18 2.7(11) . . . .
N22 C106 C107 N23 -1.4(9) . . . .
C105 C106 C107 N23 179.1(6) . . . .
N23 N24 C108 O19 1.7(10) . . . .
N23 N24 C108 C109 172.5(6) . . . .
O19 C108 C109 C110 -6.6(11) . . . .
N24 C108 C109 C110 -176.8(7) . . . .
O19 C108 C109 C114 173.0(7) . . . .
N24 C108 C109 C114 2.8(11) . . . .
C114 C109 C110 C111 -3.4(12) . . . .
C108 C109 C110 C111 176.2(7) . . . .
C115 N25 C111 C112 -7.1(10) . . . .
C115 N25 C111 C110 177.5(6) . . . .
C109 C110 C111 N25 -178.5(7) . . . .
C109 C110 C111 C112 5.8(11) . . . .
N25 C111 C112 C117 2.4(11) . . . .
C110 C111 C112 C117 177.9(7) . . . .
N25 C111 C112 C113 179.6(7) . . . .
C110 C111 C112 C113 -5.0(10) . . . .
C117 C112 C113 C114 179.1(8) . . . .
C111 C112 C113 C114 2.2(11) . . . .
C118 O20 C114 C113 14.4(11) . . . .
C118 O20 C114 C109 -168.1(7) . . . .
C112 C113 C114 O20 177.8(6) . . . .
C112 C113 C114 C109 0.2(12) . . . .
C110 C109 C114 O20 -177.3(7) . . . .
C108 C109 C114 O20 3.1(11) . . . .
C110 C109 C114 C113 0.2(12) . . . .
C108 C109 C114 C113 -179.3(7) . . . .
C111 N25 C115 C116 9.0(11) . . . .
C111 N25 C115 C203 -175.7(6) . . . .
N25 C115 C116 C117 -5.7(12) . . . .
C203 C115 C116 C117 179.5(7) . . . .
C122 O21 C117 C112 172.2(9) . . . .
C122 O21 C117 C116 -6.0(13) . . . .
C111 C112 C117 O21 -176.9(7) . . . .
C113 C112 C117 O21 6.3(12) . . . .
C111 C112 C117 C116 1.3(12) . . . .
C113 C112 C117 C116 -175.5(7) . . . .
C115 C116 C117 O21 178.3(7) . . . .
C115 C116 C117 C112 0.2(12) . . . .
C114 O20 C118 C119 165.4(8) . . . .
O20 C118 C119 C121 69.5(10) . . . .
O20 C118 C119 C120 -171.3(8) . . . .
C117 O21 C122 C123 101.2(16) . . . .
O21 C122 C123 C124 44(3) . . . .
O21 C122 C123 C125 169.4(13) . . . .
C203 N26 C127 N27 -177.9(8) . . . .
C203 N26 C127 C128 -2.4(14) . . . .
C131 N27 C127 N26 175.2(7) . . . .
C131 N27 C127 C128 -0.6(11) . . . .
N26 C127 C128 C129 -173.1(7) . . . .
N27 C127 C128 C129 2.4(11) . . . .
C127 C128 C129 C130 -3.3(13) . . . .
C128 C129 C130 C134 -179.2(9) . . . .
C128 C129 C130 C131 2.0(13) . . . .
C207 N28 C131 N27 178.7(7) . . . .
C207 N28 C131 C130 -0.3(11) . . . .
C127 N27 C131 N28 -179.7(7) . . . .
C127 N27 C131 C130 -0.7(12) . . . .
C129 C130 C131 N28 179.2(7) . . . .
C134 C130 C131 N28 0.2(11) . . . .
C129 C130 C131 N27 0.2(11) . . . .
C134 C130 C131 N27 -178.8(7) . . . .
C207 C133 C134 O23 -177.6(8) . . . .
C207 C133 C134 C130 -1.9(14) . . . .
C135 O23 C134 C133 -0.2(14) . . . .
C135 O23 C134 C130 -176.3(8) . . . .
C129 C130 C134 C133 -177.7(10) . . . .
C131 C130 C134 C133 1.1(14) . . . .
C129 C130 C134 O23 -1.7(14) . . . .
C131 C130 C134 O23 177.1(8) . . . .
C134 O23 C135 C136 160.6(10) . . . .
O23 C135 C136 C138 65.3(18) . . . .
O23 C135 C136 C137 -178.3(10) . . . .
C140 N29 C139 O24 2.7(15) . . . .
C140 N29 C139 C207 -177.0(8) . . . .
C139 N29 C140 N30 174.2(8) . . . .
C139 N29 C140 C141 -5.9(15) . . . .
C603 N30 C140 N29 179.1(6) . . . .
C603 N30 C140 C141 -0.9(11) . . . .
N29 C140 C141 C142 -177.0(10) . . . .
N30 C140 C141 C142 3.0(14) . . . .
C140 C141 C142 C604 -2.7(16) . . . .
C605 O25 C148 C149 140.1(19) . . . .
O25 C148 C149 C151 172.0(13) . . . .
O25 C148 C149 C206 -12(4) . . . .
C800 N32 C152 O26 -2.3(19) . . . .
C800 N32 C152 C601 -177.2(6) . . . .
C804 N34 C158 O27 2.1(15) . . . .
C804 N34 C158 C504 173.9(8) . . . .
C171 N36 C164 C165 5.4(15) . . . .
C171 N36 C164 C502 -179.1(8) . . . .
N36 C164 C165 C166 -176.6(11) . . . .
C502 C164 C165 C166 8.1(15) . . . .
C164 C165 C166 C167 -7(2) . . . .
C165 C166 C167 C501 7(3) . . . .
C164 N36 C171 O29 -11.7(14) . . . .
C164 N36 C171 C172 164.0(7) . . . .
C205 N37 C172 C173 -6.7(11) . . . .
C205 N37 C172 C171 179.0(7) . . . .
O29 C171 C172 N37 163.7(7) . . . .
N36 C171 C172 N37 -12.3(11) . . . .
O29 C171 C172 C173 -10.7(12) . . . .
N36 C171 C172 C173 173.3(8) . . . .
N37 C172 C173 C174 8.4(12) . . . .
C171 C172 C173 C174 -177.9(8) . . . .
C172 C173 C174 O30 -178.2(7) . . . .
C172 C173 C174 C175 -3.2(12) . . . .
C204 O30 C174 C173 10.5(12) . . . .
C204 O30 C174 C175 -164.7(7) . . . .
C173 C174 C175 C180 -177.6(8) . . . .
O30 C174 C175 C180 -2.1(12) . . . .
C173 C174 C175 C205 -2.6(11) . . . .
O30 C174 C175 C205 173.0(7) . . . .
C185 N38 C177 C178 -16.6(12) . . . .
C185 N38 C177 C205 174.1(7) . . . .
N38 C177 C178 C179 -169.3(7) . . . .
C205 C177 C178 C179 -0.1(11) . . . .
C177 C178 C179 C180 5.1(13) . . . .
C178 C179 C180 C175 -7.8(13) . . . .
C205 C175 C180 C179 5.4(12) . . . .
C174 C175 C180 C179 -179.8(8) . . . .
C177 N38 C185 O31 -2.2(11) . . . .
C177 N38 C185 C186 174.0(6) . . . .
C190 N39 C186 C187 -1.6(10) . . . .
C190 N39 C186 C185 179.1(5) . . . .
O31 C185 C186 N39 156.1(8) . . . .
N38 C185 C186 N39 -19.9(8) . . . .
O31 C185 C186 C187 -23.3(10) . . . .
N38 C185 C186 C187 160.7(5) . . . .
N39 C186 C187 C188 2.2(10) . . . .
C185 C186 C187 C188 -178.5(6) . . . .
C186 C187 C188 C189 -3.7(11) . . . .
C186 C187 C188 O32 178.8(6) . . . .
C195 O32 C188 C187 -3.8(10) . . . .
C195 O32 C188 C189 178.5(7) . . . .
C187 C188 C189 C190 4.6(11) . . . .
O32 C188 C189 C190 -177.6(6) . . . .
C187 C188 C189 C194 -178.0(7) . . . .
O32 C188 C189 C194 -0.2(11) . . . .
C186 N39 C190 C189 2.4(9) . . . .
C186 N39 C190 C191 174.3(6) . . . .
C188 C189 C190 N39 -3.9(10) . . . .
C194 C189 C190 N39 178.6(6) . . . .
C188 C189 C190 C191 -176.0(7) . . . .
C194 C189 C190 C191 6.5(10) . . . .
N39 C190 C191 C192 -177.9(7) . . . .
C189 C190 C191 C192 -5.6(11) . . . .
N39 C190 C191 N40 5.4(10) . . . .
C189 C190 C191 N40 177.7(6) . . . .
O33 N40 C191 C192 -124.0(8) . . . .
O34 N40 C191 C192 58.4(9) . . . .
O33 N40 C191 C190 52.9(10) . . . .
O34 N40 C191 C190 -124.7(7) . . . .
C190 C191 C192 C193 1.4(12) . . . .
N40 C191 C192 C193 178.1(7) . . . .
C191 C192 C193 C194 1.8(12) . . . .
C192 C193 C194 C189 -0.6(13) . . . .
C188 C189 C194 C193 179.0(9) . . . .
C190 C189 C194 C193 -3.7(12) . . . .
C188 O32 C195 C196 179.9(7) . . . .
O32 C195 C196 C197 -175.8(8) . . . .
O32 C195 C196 C198 -73.8(11) . . . .
C4 C5 C202 C8 178.5(8) . . . .
C6 C5 C202 C8 -1.1(11) . . . .
C4 C5 C202 O3 1.9(11) . . . .
C6 C5 C202 O3 -177.7(6) . . . .
C7 C8 C202 C5 -4.0(10) . . . .
C7 C8 C202 O3 172.5(6) . . . .
C9 O3 C202 C5 179.5(6) . . . .
C9 O3 C202 C8 2.8(9) . . . .
C127 N26 C203 O22 0.2(13) . . . .
C127 N26 C203 C115 174.6(8) . . . .
N25 C115 C203 O22 174.9(7) . . . .
C116 C115 C203 O22 -9.7(12) . . . .
N25 C115 C203 N26 0.7(10) . . . .
C116 C115 C203 N26 176.1(7) . . . .
C174 O30 C204 C182 164.0(8) . . . .
C183 C182 C204 O30 170.1(8) . . . .
C184 C182 C204 O30 -63.6(11) . . . .
C180 C175 C205 N37 179.6(7) . . . .
C174 C175 C205 N37 4.3(11) . . . .
C180 C175 C205 C177 -0.2(12) . . . .
C174 C175 C205 C177 -175.5(7) . . . .
C172 N37 C205 C175 0.0(11) . . . .
C172 N37 C205 C177 179.9(7) . . . .
C178 C177 C205 C175 -2.3(11) . . . .
N38 C177 C205 C175 168.5(7) . . . .
C178 C177 C205 N37 177.8(7) . . . .
N38 C177 C205 N37 -11.3(9) . . . .
C131 N28 C207 C139 -179.5(8) . . . .
C131 N28 C207 C133 -0.6(12) . . . .
O24 C139 C207 N28 -174.6(10) . . . .
N29 C139 C207 N28 5.0(12) . . . .
O24 C139 C207 C133 6.5(15) . . . .
N29 C139 C207 C133 -173.9(7) . . . .
C134 C133 C207 N28 1.7(14) . . . .
C134 C133 C207 C139 -179.4(9) . . . .
C505 C500 C501 C502 0.0 . . . .
O500 C500 C501 C502 -178.2(7) . . . .
C505 C500 C501 C167 171.1(12) . . . .
O500 C500 C501 C167 -7.1(11) . . . .
C166 C167 C501 C500 178.5(17) . . . .
C166 C167 C501 C502 -10(3) . . . .
C500 C501 C502 N503 0.0 . . . .
C167 C501 C502 N503 -172.4(10) . . . .
C500 C501 C502 C164 -177.3(7) . . . .
C167 C501 C502 C164 10.4(10) . . . .
C165 C164 C502 N503 172.6(6) . . . .
N36 C164 C502 N503 -3.5(9) . . . .
C165 C164 C502 C501 -10.1(10) . . . .
N36 C164 C502 C501 173.8(5) . . . .
C501 C502 N503 C504 0.0 . . . .
C164 C502 N503 C504 177.3(6) . . . .
C502 N503 C504 C505 0.0 . . . .
C502 N503 C504 C158 175.9(9) . . . .
O27 C158 C504 C505 -13.7(15) . . . .
N34 C158 C504 C505 175.0(6) . . . .
O27 C158 C504 N503 170.5(8) . . . .
N34 C158 C504 N503 -0.8(13) . . . .
N503 C504 C505 C500 0.0 . . . .
C158 C504 C505 C500 -175.7(10) . . . .
C501 C500 C505 C504 0.0 . . . .
O500 C500 C505 C504 178.4(6) . . . .
C605 C600 C601 N602 0.0 . . . .
C605 C600 C601 C152 -175.5(7) . . . .
N32 C152 C601 C600 171.2(7) . . . .
O26 C152 C601 C600 -5.0(9) . . . .
N32 C152 C601 N602 -4.6(11) . . . .
O26 C152 C601 N602 179.2(5) . . . .
C600 C601 N602 C603 0.0 . . . .
C152 C601 N602 C603 176.0(6) . . . .
C140 N30 C603 N602 -177.9(6) . . . .
C140 N30 C603 C604 -1.2(9) . . . .
C601 N602 C603 N30 176.8(6) . . . .
C601 N602 C603 C604 0.0 . . . .
N30 C603 C604 C605 -176.5(6) . . . .
N602 C603 C604 C605 0.0 . . . .
N30 C603 C604 C142 1.5(8) . . . .
N602 C603 C604 C142 177.9(8) . . . .
C141 C142 C604 C605 178.3(7) . . . .
C141 C142 C604 C603 0.4(12) . . . .
C148 O25 C605 C604 -173.0(10) . . . .
C148 O25 C605 C600 6.6(12) . . . .
C603 C604 C605 O25 179.6(7) . . . .
C142 C604 C605 O25 1.9(8) . . . .
C603 C604 C605 C600 0.0 . . . .
C142 C604 C605 C600 -177.8(8) . . . .
C601 C600 C605 O25 -179.6(7) . . . .
C601 C600 C605 C604 0.0 . . . .
C501 C500 O500 C510 -122(4) . . . .
C505 C500 O500 C510 60(4) . . . .
C500 O500 C510 C890 176(3) . . . .
O9 C47 C700 C701 -0.4(8) . . . .
N9 C47 C700 C701 179.1(4) . . . .
O9 C47 C700 N705 -176.5(5) . . . .
N9 C47 C700 N705 3.1(7) . . . .
N705 C700 C701 C702 0.0 . . . .
C47 C700 C701 C702 -175.7(4) . . . .
C56 O10 C702 C703 -169.2(5) . . . .
C56 O10 C702 C701 7.9(6) . . . .
C700 C701 C702 O10 -177.3(3) . . . .
C700 C701 C702 C703 0.0 . . . .
O10 C702 C703 C704 176.9(3) . . . .
C701 C702 C703 C704 0.0 . . . .
O10 C702 C703 C55 -10.4(5) . . . .
C701 C702 C703 C55 172.7(4) . . . .
C54 C55 C703 C702 -175.5(6) . . . .
C54 C55 C703 C704 -2.8(9) . . . .
C53 N11 C704 N705 174.7(5) . . . .
C53 N11 C704 C703 -2.3(7) . . . .
C702 C703 C704 N11 177.1(4) . . . .
C55 C703 C704 N11 4.5(5) . . . .
C702 C703 C704 N705 0.0 . . . .
C55 C703 C704 N705 -172.6(4) . . . .
N11 C704 N705 C700 -176.9(4) . . . .
C703 C704 N705 C700 0.0 . . . .
C701 C700 N705 C704 0.0 . . . .
C47 C700 N705 C704 176.4(3) . . . .
C152 N32 C800 C801 -1.9(12) . . . .
C152 N32 C800 N805 -179.0(8) . . . .
N32 C800 C801 C802 -177.0(5) . . . .
N805 C800 C801 C802 0.0 . . . .
C800 C801 C802 C803 0.0 . . . .
C801 C802 C803 C804 0.0 . . . .
C158 N34 C804 N805 -179.6(8) . . . .
C158 N34 C804 C803 -7.3(11) . . . .
C802 C803 C804 N34 -171.5(4) . . . .
C802 C803 C804 N805 0.0 . . . .
N34 C804 N805 C800 173.2(3) . . . .
C803 C804 N805 C800 0.0 . . . .
N32 C800 N805 C804 177.4(5) . . . .
C801 C800 N805 C804 0.0 . . . .
O500 C510 C890 C170 130(3) . . . .
O500 C510 C890 C820 -28(6) . . . .
