#------------------------------------------------------------------------------
#$Date: 2019-06-13 10:16:27 +0300 (Thu, 13 Jun 2019) $
#$Revision: 215917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551388.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_1551388
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            'C188 H186 Cl0 F N36 O36'
_chemical_formula_weight         3544.72
_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                105.041(3)
_cell_angle_beta                 90.103(2)
_cell_angle_gamma                108.356(3)
_cell_formula_units_Z            2
_cell_length_a                   17.5372(14)
_cell_length_b                   19.8099(16)
_cell_length_c                   33.578(3)
_cell_measurement_reflns_used    2867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.966
_cell_measurement_theta_min      1.968
_cell_volume                     10648.0(16)
_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 0.887
_diffrn_measured_fraction_theta_max 0.726
_diffrn_measurement_device_type  'Partial Chi'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.726
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50396
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         39.966
_diffrn_reflns_theta_min         1.368
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.790597
_exptl_absorpt_correction_T_min  0.122343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku CrystalClear 1.36'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       prism
_exptl_crystal_F_000             3726
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.437
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2351
_refine_ls_number_reflns         20804
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.437
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.1538
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.015
_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          0.3813
_refine_ls_wR_factor_ref         0.4228
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11321
_reflns_number_total             20804
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2195-s7.cif
_cod_data_source_block           fruc-disym-first
_cod_database_code               1551388
_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
O15 O 0.9663(7) 0.4667(5) 0.4092(3) 0.151(5) Uani 1 1 d . . . . .
F1 F 0.9213(4) 0.3046(4) 0.26739(18) 0.130(2) Uani 1 1 d . . . . .
N744 N 0.5297(8) 0.5283(7) 0.1891(4) 0.130(4) Uani 1 1 d . . . . .
O18 O 0.4568(5) -0.0052(4) 0.04632(19) 0.127(3) Uani 1 1 d . . . . .
O19 O 0.7775(5) 0.3205(5) 0.4986(2) 0.152(3) Uani 1 1 d . . . . .
O20 O 0.7485(5) -0.0420(5) 0.2994(2) 0.141(3) Uani 1 1 d . . . . .
O4F O 0.7491(5) 0.2783(4) 0.2083(2) 0.134(3) Uani 1 1 d . . . . .
H21A H 0.7883 0.2830 0.2234 0.201 Uiso 1 1 calc R U . . .
O22 O 0.3363(5) 0.0379(4) 0.4639(2) 0.159(3) Uani 1 1 d . . . . .
O23 O 1.0552(4) 0.2258(4) 0.0319(2) 0.124(2) Uani 1 1 d . . . . .
O24 O 1.1113(5) 0.4119(4) 0.1763(2) 0.133(3) Uani 1 1 d . . . . .
O25 O 1.0926(5) 0.1391(4) 0.1979(2) 0.140(3) Uani 1 1 d . . . . .
O1F O 0.6275(5) 0.1415(4) 0.2589(2) 0.145(3) Uani 1 1 d . . . . .
N602 N 0.3381(6) 0.0104(5) 0.2794(3) 0.144(4) Uani 1 1 d . . . . .
H602 H 0.3735 0.0539 0.2863 0.172 Uiso 1 1 calc R U . . .
O28 O 0.2181(6) -0.1765(5) 0.0962(3) 0.121(3) Uani 1 1 d . . . . .
N601 N 0.3702(5) 0.0097(4) 0.2150(3) 0.120(3) Uani 1 1 d . . . . .
O30 O 0.5322(5) -0.0114(4) 0.3619(2) 0.153(3) Uani 1 1 d . . . . .
N806 N 0.4992(5) 0.0935(5) 0.1037(3) 0.121(3) Uani 1 1 d . . . . .
H806 H 0.4958 0.1046 0.1300 0.146 Uiso 1 1 calc R U . . .
N600 N 0.4091(6) 0.0140(4) 0.1493(2) 0.117(3) Uani 1 1 d . . . . .
O3F O 0.5819(4) 0.2833(4) 0.2002(2) 0.135(3) Uani 1 1 d . . . . .
H33 H 0.6196 0.3162 0.1954 0.203 Uiso 1 1 calc R U . . .
O6F O 0.7177(4) 0.0865(4) 0.1968(2) 0.124(3) Uani 1 1 d . . . . .
H34 H 0.6748 0.0595 0.2016 0.187 Uiso 1 1 calc R U . . .
O35 O 0.2613(6) -0.0757(5) 0.3097(2) 0.148(3) Uani 1 1 d . . . . .
O36 O 0.7902(6) 0.4091(5) 0.2626(3) 0.150(4) Uani 1 1 d . . . . .
N910 N 0.9026(5) 0.0940(4) 0.1655(2) 0.127(3) Uani 1 1 d . . . . .
H910 H 0.9192 0.1356 0.1843 0.153 Uiso 1 1 calc R U . . .
O38 O 1.0978(5) 0.3272(4) 0.3581(2) 0.137(3) Uani 1 1 d . . . . .
N802 N 0.9128(6) 0.4091(6) 0.1495(3) 0.123(3) Uani 1 1 d . . . . .
O40 O 0.9315(7) 0.6181(5) 0.3390(3) 0.150(4) Uani 1 1 d . . . . .
N1 N 1.0203(6) 0.3446(5) 0.2125(3) 0.140(4) Uani 1 1 d . . . . .
H1 H 0.9826 0.3029 0.2091 0.167 Uiso 1 1 calc R U . . .
O504 O 1.3218(5) 0.4693(5) 0.2809(3) 0.129(3) Uani 1 1 d . . . . .
O803 O 1.0011(6) 0.5838(5) 0.2217(3) 0.148(4) Uani 1 1 d . . . . .
O508 O 0.5140(6) 0.4460(4) 0.3237(3) 0.155(3) Uani 1 1 d . . . . .
N5 N 0.9888(5) 0.2240(5) 0.1507(3) 0.110(3) Uani 1 1 d . . . . .
O906 O 0.3805(6) 0.1979(5) 0.0798(3) 0.148(4) Uani 1 1 d . . . . .
N7 N 0.9168(8) 0.1125(6) 0.2514(4) 0.140(5) Uani 1 1 d . . . . .
N8 N 0.4063(8) 0.0932(7) 0.3555(4) 0.144(5) Uani 1 1 d . . . . .
O506 O 0.2953(5) 0.1982(5) 0.3049(3) 0.153(3) Uani 1 1 d . . . . .
O800 O 0.8401(7) -0.0277(5) 0.1581(3) 0.175(4) Uani 1 1 d . . . . .
N11 N 0.5607(6) -0.0197(5) 0.2569(3) 0.121(4) Uani 1 1 d . . . . .
N12 N 1.1343(5) 0.2689(5) 0.2532(3) 0.126(3) Uani 1 1 d . . . . .
N14 N 0.9048(6) 0.4806(5) 0.2257(3) 0.133(3) Uani 1 1 d . . . . .
H14 H 0.8757 0.4362 0.2128 0.159 Uiso 1 1 calc R U . . .
N15 N 0.5839(6) -0.0470(5) 0.1168(3) 0.137(4) Uani 1 1 d . . . . .
H15 H 0.6168 -0.0025 0.1250 0.164 Uiso 1 1 calc R U . . .
O502 O 1.1160(5) 0.1349(4) 0.1355(3) 0.140(3) Uani 1 1 d . . . . .
O801 O 0.3570(6) -0.2080(5) 0.2343(3) 0.155(3) Uani 1 1 d . . . . .
N19 N 0.8937(6) 0.5120(5) 0.2660(3) 0.129(3) Uani 1 1 d . . . . .
H19 H 0.9238 0.5554 0.2799 0.155 Uiso 1 1 calc R U . . .
O804 O 0.6142(5) 0.3922(5) 0.4935(2) 0.154(3) Uani 1 1 d . . . . .
O904 O 0.5620(7) 0.3847(6) 0.0087(3) 0.170(4) Uani 1 1 d . . . . .
N23 N 1.0248(7) 0.2276(6) 0.3010(3) 0.131(5) Uani 1 1 d . . . . .
H23 H 1.0257 0.2133 0.2746 0.158 Uiso 1 1 calc R U . . .
O2F O 0.5058(6) 0.1457(5) 0.2028(3) 0.154(4) Uani 1 1 d . . . . .
H500 H 0.4962 0.1670 0.1865 0.231 Uiso 1 1 calc R U . . .
N25 N 0.8144(7) 0.1891(6) 0.0429(3) 0.138(4) Uani 1 1 d . . . . .
N26 N 0.6927(6) 0.4175(5) 0.3989(3) 0.128(3) Uani 1 1 d . . . . .
N27 N 0.8101(8) 0.2932(6) 0.3723(4) 0.144(5) Uani 1 1 d . . . . .
N28 N 0.4870(6) 0.3857(6) 0.1267(3) 0.118(3) Uani 1 1 d . . . . .
N29 N 0.8522(5) 0.2561(5) 0.0548(3) 0.117(3) Uani 1 1 d . . . . .
N30 N 0.5704(6) -0.0375(5) 0.1865(3) 0.127(4) Uani 1 1 d . . . . .
N508 N 0.6575(6) 0.3377(5) 0.1328(3) 0.129(4) Uani 1 1 d . . . . .
H508 H 0.6410 0.3360 0.1568 0.155 Uiso 1 1 calc R U . . .
O510 O 0.7347(5) 0.4180(4) 0.0999(3) 0.154(3) Uani 1 1 d . . . . .
C4 C 0.5665(7) 0.1345(6) 0.0453(3) 0.141(5) Uani 1 1 d . . . . .
H4 H 0.5439 0.0882 0.0266 0.169 Uiso 1 1 calc R U . . .
N605 N 0.6753(6) 0.0307(6) 0.0694(3) 0.116(3) Uani 1 1 d . . . . .
N807 N 0.5838(5) 0.2179(5) 0.1160(3) 0.107(3) Uani 1 1 d . . . . .
N805 N 0.5889(8) 0.3183(7) 0.4260(4) 0.141(5) Uani 1 1 d . . . . .
N505 N 0.4320(8) 0.3121(7) 0.2267(4) 0.140(4) Uani 1 1 d . . . . .
N503 N 1.1263(7) 0.1697(8) 0.1730(3) 0.139(4) Uani 1 1 d . . . . .
N912 N 0.9259(6) 0.3858(5) 0.3448(3) 0.129(3) Uani 1 1 d . . . . .
H912 H 0.8872 0.3464 0.3325 0.155 Uiso 1 1 calc R U . . .
N913 N 0.7092(7) 0.1819(6) 0.3543(3) 0.114(4) Uani 1 1 d . . . . .
N777 N 0.4170(5) 0.2639(5) 0.1480(3) 0.129(3) Uani 1 1 d . . . . .
H777 H 0.4519 0.3035 0.1633 0.155 Uiso 1 1 calc R U . . .
C13 C 0.7704(8) 0.1479(7) 0.0665(4) 0.167(6) Uani 1 1 d . . . . .
N603 N 0.4986(7) 0.2063(7) 0.3947(3) 0.127(4) Uani 1 1 d . . . . .
O722 O 0.8530(8) 0.6575(6) 0.2133(5) 0.220(6) Uani 1 1 d . . . . .
O5F O 0.7326(6) 0.2476(5) 0.2836(3) 0.161(4) Uani 1 1 d . . . . .
H925 H 0.7403 0.2304 0.3024 0.242 Uiso 1 1 calc R U . . .
O916 O 0.5289(7) -0.1431(6) 0.0591(3) 0.150(4) Uani 1 1 d . . . . .
C18 C 1.0374(7) 0.2868(7) 0.1445(3) 0.130(5) Uani 1 1 d . . . . .
C19 C 0.9829(7) 0.1642(6) 0.0777(3) 0.118(4) Uani 1 1 d . . . . .
C20 C 0.9143(9) 0.1215(7) 0.2939(4) 0.120(5) Uani 1 1 d . . . . .
C21 C 0.6500(7) 0.2634(6) 0.0621(4) 0.122(4) Uani 1 1 d . . . . .
H21 H 0.6826 0.3036 0.0539 0.146 Uiso 1 1 calc R U . . .
C22 C 0.8092(7) -0.0067(6) 0.2400(3) 0.132(4) Uani 1 1 d . . . . .
H22 H 0.7766 -0.0485 0.2203 0.158 Uiso 1 1 calc R U . . .
N914 N 0.6171(7) 0.0735(6) 0.3321(3) 0.114(4) Uani 1 1 d . . . . .
H914 H 0.6292 0.0799 0.3082 0.136 Uiso 1 1 calc R U . . .
O448 O 0.8356(7) 0.6255(7) 0.4773(3) 0.166(4) Uani 1 1 d . U . . .
N923 N 0.5660(7) 0.4278(6) 0.2594(4) 0.134(4) Uani 1 1 d . . . . .
H923 H 0.5597 0.3985 0.2349 0.161 Uiso 1 1 calc R U . . .
C27 C 0.7796(6) 0.1840(6) 0.1113(3) 0.097(3) Uani 1 1 d . . . . .
H27 H 0.7592 0.1570 0.1301 0.116 Uiso 1 1 calc R U . . .
C28 C 0.4533(7) 0.0220(6) 0.0819(4) 0.119(4) Uani 1 1 d . . . . .
C29 C 0.6211(7) 0.1984(7) 0.0351(4) 0.124(4) Uani 1 1 d . . . . .
H29 H 0.6363 0.1931 0.0083 0.149 Uiso 1 1 calc R U . . .
C30 C 0.3188(7) 0.0038(6) 0.3875(3) 0.120(4) Uani 1 1 d . . . . .
H30 H 0.2785 -0.0415 0.3839 0.144 Uiso 1 1 calc R U . . .
C31 C 0.8610(6) 0.2919(6) 0.0968(3) 0.116(4) Uani 1 1 d . . . . .
C32 C 0.7276(6) 0.0693(6) 0.0466(3) 0.102(4) Uani 1 1 d . . . . .
C33 C 0.5519(7) 0.1521(7) 0.0884(4) 0.126(5) Uani 1 1 d . . . . .
C34 C 0.7533(11) 0.4725(8) 0.3869(5) 0.167(7) Uani 1 1 d . . . . .
C36 C 0.8498(8) 0.0697(7) 0.3088(4) 0.121(5) Uani 1 1 d . . . . .
C37 C 0.4042(11) 0.3102(9) 0.2987(5) 0.172(7) Uani 1 1 d . . . . .
H37 H 0.4154 0.3342 0.3269 0.206 Uiso 1 1 calc R U . . .
C40 C 1.1905(9) 0.2919(8) 0.2266(4) 0.150(5) Uani 1 1 d . . . . .
N809 N 0.6700(6) 0.4516(5) 0.1999(3) 0.134(4) Uani 1 1 d . . . . .
C42 C 0.9159(6) 0.3714(6) 0.1109(3) 0.111(4) Uani 1 1 d . . . . .
C43 C 1.2468(8) 0.3593(7) 0.2339(4) 0.146(5) Uani 1 1 d . . . . .
C44 C 0.9603(7) 0.4792(6) 0.1618(3) 0.111(4) Uani 1 1 d . . . . .
C45 C 0.6936(8) -0.0360(7) -0.0113(4) 0.137(5) Uani 1 1 d . . . . .
H45 H 0.7010 -0.0604 -0.0380 0.164 Uiso 1 1 calc R U . . .
C46 C 0.6320(6) 0.2715(6) 0.1023(3) 0.096(3) Uani 1 1 d . . . . .
C47 C 0.9619(7) 0.1612(6) 0.1178(3) 0.107(4) Uani 1 1 d . . . . .
C48 C 0.3498(9) -0.0231(8) 0.1711(4) 0.131(5) Uani 1 1 d . . . . .
C49 C 1.0662(8) 0.2912(7) 0.1052(4) 0.150(6) Uani 1 1 d . . . . .
H49 H 1.1040 0.3341 0.1021 0.180 Uiso 1 1 calc R U . . .
C50 C 0.2680(9) -0.0306(6) 0.4623(3) 0.173(6) Uani 1 1 d . . . . .
H50A H 0.2778 -0.0741 0.4451 0.208 Uiso 1 1 calc R U . . .
H50B H 0.2177 -0.0279 0.4520 0.208 Uiso 1 1 calc R U . . .
C51 C 0.9168(8) 0.0949(7) 0.1253(4) 0.134(5) Uani 1 1 d . . . . .
C52 C 0.5098(8) 0.2391(8) 0.4678(4) 0.145(5) Uani 1 1 d . . . . .
H52 H 0.5310 0.2745 0.4928 0.174 Uiso 1 1 calc R U . . .
C888 C 0.7643(7) 0.4515(6) 0.3426(3) 0.132(4) Uani 1 1 d . . . . .
H888 H 0.7320 0.4066 0.3252 0.158 Uiso 1 1 calc R U . . .
C54 C 0.8172(7) 0.2547(6) 0.1237(3) 0.128(4) Uani 1 1 d . . . . .
H54 H 0.8148 0.2807 0.1508 0.154 Uiso 1 1 calc R U . . .
C55 C 1.0364(7) 0.2308(7) 0.0725(4) 0.121(4) Uani 1 1 d . . . . .
C56 C 0.8468(7) 0.3713(6) 0.4453(3) 0.129(4) Uani 1 1 d . . . . .
H56 H 0.8785 0.4154 0.4636 0.154 Uiso 1 1 calc R U . . .
C57 C 0.5399(11) -0.0760(9) 0.1493(5) 0.141(7) Uani 1 1 d . . . . .
C58 C 1.2062(7) 0.1937(7) 0.0254(4) 0.153(5) Uani 1 1 d . . . . .
H58A H 1.2558 0.1931 0.0372 0.230 Uiso 1 1 calc R U . . .
H58B H 1.2036 0.1769 -0.0043 0.230 Uiso 1 1 calc R U . . .
H58C H 1.1614 0.1616 0.0351 0.230 Uiso 1 1 calc R U . . .
C59 C 0.8730(9) 0.0529(8) 0.2293(4) 0.134(6) Uani 1 1 d . . . . .
C60 C 0.6417(7) -0.0712(7) 0.0122(4) 0.137(5) Uani 1 1 d . . . . .
H60 H 0.6084 -0.1195 0.0006 0.164 Uiso 1 1 calc R U . . .
C61 C 0.3340(8) -0.0834(6) 0.0859(3) 0.100(4) Uani 1 1 d . . . . .
H61 H 0.3306 -0.1034 0.0574 0.120 Uiso 1 1 calc R U . . .
C62 C 0.7883(8) 0.3807(8) 0.5710(4) 0.151(5) Uani 1 1 d . . . . .
H62 H 0.8097 0.4291 0.5914 0.181 Uiso 1 1 calc R U . . .
C63 C 0.3498(8) 0.0314(7) 0.3548(4) 0.118(4) Uani 1 1 d . . . . .
C64 C 0.3178(9) -0.0214(8) 0.2378(4) 0.120(5) Uani 1 1 d . . . . .
C65 C 1.0176(7) 0.5139(6) 0.1391(4) 0.148(5) Uani 1 1 d . . . . .
H65 H 1.0553 0.5605 0.1503 0.178 Uiso 1 1 calc R U . . .
C66 C 0.7342(7) 0.0363(7) 0.0058(3) 0.108(4) Uani 1 1 d . . . . .
H66 H 0.7669 0.0641 -0.0099 0.129 Uiso 1 1 calc R U . . .
C67 C 0.8522(9) 0.0919(9) 0.3552(4) 0.130(5) Uani 1 1 d . . . . .
H67 H 0.8208 0.0573 0.3677 0.156 Uiso 1 1 calc R U . . .
C68 C 1.2105(8) 0.3842(7) 0.3049(4) 0.143(5) Uani 1 1 d . . . . .
H68 H 1.2179 0.4135 0.3321 0.172 Uiso 1 1 calc R U . . .
C69 C 0.9702(7) 0.4033(7) 0.0843(4) 0.135(5) Uani 1 1 d . . . . .
H69 H 0.9740 0.3749 0.0580 0.162 Uiso 1 1 calc R U . . .
C71 C 0.8023(8) 0.0052(7) 0.2816(4) 0.119(5) Uani 1 1 d . . . . .
C72 C 0.9041(6) 0.0341(6) 0.0512(3) 0.109(4) Uani 1 1 d . . . . .
H72 H 0.8833 -0.0077 0.0290 0.131 Uiso 1 1 calc R U . . .
C73 C 1.2932(7) 0.3817(6) 0.2019(4) 0.145(5) Uani 1 1 d . . . . .
H73 H 1.3334 0.4276 0.2078 0.173 Uiso 1 1 calc R U . . .
C74 C 1.0622(7) 0.3551(6) 0.1793(3) 0.114(4) Uani 1 1 d . . . . .
C75 C 0.2889(11) -0.0857(9) 0.1538(5) 0.163(7) Uani 1 1 d . . . . .
C77 C 0.1809(10) -0.1044(8) 0.5035(4) 0.209(7) Uani 1 1 d . . . . .
H77A H 0.1851 -0.1444 0.4812 0.314 Uiso 1 1 calc R U . . .
H77B H 0.1359 -0.0903 0.4968 0.314 Uiso 1 1 calc R U . . .
H77C H 0.1732 -0.1199 0.5284 0.314 Uiso 1 1 calc R U . . .
C78 C 0.9812(7) 0.4140(7) 0.3192(4) 0.115(4) Uani 1 1 d . . . . .
C80 C 1.2751(7) 0.3224(7) 0.0207(4) 0.160(5) Uani 1 1 d . . . . .
H80A H 1.2747 0.3724 0.0295 0.240 Uiso 1 1 calc R U . . .
H80B H 1.2698 0.3059 -0.0090 0.240 Uiso 1 1 calc R U . . .
H80C H 1.3250 0.3201 0.0311 0.240 Uiso 1 1 calc R U . . .
C81 C 0.3085(10) -0.0189(8) 0.3121(5) 0.153(6) Uani 1 1 d . . . . .
C82 C 0.4654(8) -0.1419(7) 0.1348(4) 0.125(5) Uani 1 1 d . . . . .
H82 H 0.4472 -0.1650 0.1070 0.150 Uiso 1 1 calc R U . . .
C83 C 1.0144(8) 0.4725(7) 0.0968(4) 0.142(5) Uani 1 1 d . . . . .
H83 H 1.0443 0.4954 0.0783 0.171 Uiso 1 1 calc R U . . .
C84 C 0.5186(9) -0.0437(7) 0.2862(4) 0.141(5) Uani 1 1 d . . . . .
C6F C 0.7550(7) 0.1461(6) 0.2344(4) 0.138(5) Uani 1 1 d . . . . .
H85A H 0.8067 0.1768 0.2288 0.166 Uiso 1 1 calc R U . . .
H85B H 0.7648 0.1247 0.2560 0.166 Uiso 1 1 calc R U . . .
C86 C 0.8247(9) 0.5011(8) 0.3272(4) 0.141(5) Uani 1 1 d . . . . .
C87 C 1.1804(9) 0.2463(8) 0.1853(5) 0.141(5) Uani 1 1 d . . . . .
C88 C 0.4543(9) -0.1027(8) 0.2842(4) 0.127(5) Uani 1 1 d . . . . .
H88 H 0.4313 -0.1149 0.3074 0.152 Uiso 1 1 calc R U . . .
C89 C 0.9809(8) 0.3757(7) 0.2807(4) 0.126(5) Uani 1 1 d . . . . .
C90 C 0.9583(9) 0.1813(7) 0.3177(4) 0.115(5) Uani 1 1 d . . . . .
C91 C 0.5297(9) -0.0603(7) 0.2178(5) 0.124(5) Uani 1 1 d . . . . .
C92 C 0.3105(9) 0.2338(7) 0.3505(4) 0.170(6) Uani 1 1 d . . . . .
H92A H 0.3022 0.2815 0.3575 0.204 Uiso 1 1 calc R U . . .
H92B H 0.3647 0.2400 0.3606 0.204 Uiso 1 1 calc R U . . .
C4F C 0.6800(8) 0.2254(6) 0.2170(4) 0.152(5) Uani 1 1 d . . . . .
H93 H 0.6607 0.1849 0.1916 0.182 Uiso 1 1 calc R U . . .
C94 C 0.6557(11) -0.1587(8) 0.3012(5) 0.157(6) Uani 1 1 d . . . . .
H94 H 0.6202 -0.1331 0.3160 0.188 Uiso 1 1 calc R U . . .
C95 C 0.4146(11) 0.1183(10) 0.4294(5) 0.148(6) Uani 1 1 d . . . . .
C96 C 1.2209(9) 0.2634(9) 0.1522(4) 0.150(6) Uani 1 1 d . . . . .
H96 H 1.2116 0.2311 0.1257 0.180 Uiso 1 1 calc R U . . .
C97 C 1.0331(7) 0.3965(6) 0.2525(4) 0.112(4) Uani 1 1 d . . . . .
C98 C 1.1490(8) 0.3176(7) 0.2916(4) 0.126(5) Uani 1 1 d . . . . .
C99 C 0.1628(9) 0.1747(9) 0.3564(4) 0.200(7) Uani 1 1 d . . . . .
H99A H 0.1248 0.1394 0.3677 0.300 Uiso 1 1 calc R U . . .
H99B H 0.1525 0.1599 0.3268 0.300 Uiso 1 1 calc R U . . .
H99C H 0.1573 0.2226 0.3673 0.300 Uiso 1 1 calc R U . . .
C100 C 0.8851(6) 0.0329(7) 0.0926(4) 0.110(4) Uani 1 1 d . . . . .
H100 H 0.8509 -0.0103 0.0974 0.132 Uiso 1 1 calc R U . . .
C101 C 0.3678(9) 0.2146(8) 0.1689(4) 0.131(5) Uani 1 1 d . . . . .
C102 C 0.2314(8) -0.1177(7) 0.1804(4) 0.154(5) Uani 1 1 d . . . . .
H102 H 0.1848 -0.1579 0.1704 0.184 Uiso 1 1 calc R U . . .
C103 C 0.8127(9) 0.3913(8) 0.5288(4) 0.169(6) Uani 1 1 d . . . . .
H10A H 0.7928 0.4280 0.5223 0.202 Uiso 1 1 calc R U . . .
H10B H 0.8710 0.4077 0.5288 0.202 Uiso 1 1 calc R U . . .
C104 C 0.5604(10) 0.0093(9) 0.3314(4) 0.136(5) Uani 1 1 d . . . . .
C105 C 0.9573(7) 0.2039(7) 0.3627(4) 0.158(5) Uani 1 1 d . . . . .
H105 H 0.9939 0.2466 0.3800 0.189 Uiso 1 1 calc R U . . .
C106 C 0.7882(10) 0.3153(9) 0.4565(4) 0.143(5) Uani 1 1 d . . . . .
C107 C 0.0581(8) -0.2625(7) 0.0459(4) 0.165(6) Uani 1 1 d . . . . .
H10C H 0.0127 -0.3069 0.0417 0.247 Uiso 1 1 calc R U . . .
H10D H 0.0548 -0.2393 0.0244 0.247 Uiso 1 1 calc R U . . .
H10E H 0.0576 -0.2292 0.0723 0.247 Uiso 1 1 calc R U . . .
C108 C 0.9752(9) 0.6871(9) 0.3639(5) 0.153(5) Uani 1 1 d . . . . .
H10F H 1.0022 0.6814 0.3874 0.184 Uiso 1 1 calc R U . . .
H10G H 0.9384 0.7139 0.3744 0.184 Uiso 1 1 calc R U . . .
C109 C 0.7028(7) -0.1145(6) 0.2712(4) 0.136(5) Uani 1 1 d . . . . .
H10H H 0.7388 -0.1386 0.2563 0.163 Uiso 1 1 calc R U . . .
H10I H 0.6660 -0.1096 0.2514 0.163 Uiso 1 1 calc R U . . .
C110 C 0.5331(10) 0.2555(9) 0.4294(4) 0.117(5) Uani 1 1 d . . . . .
C111 C 0.9553(8) 0.1010(7) 0.0454(4) 0.135(5) Uani 1 1 d . . . . .
H111 H 0.9707 0.1025 0.0191 0.162 Uiso 1 1 calc R U . . .
C112 C 0.6436(8) 0.1283(7) 0.4082(4) 0.123(5) Uani 1 1 d . . . . .
H112 H 0.6074 0.0877 0.4146 0.148 Uiso 1 1 calc R U . . .
C113 C 0.3239(9) -0.2264(8) 0.2726(5) 0.173(7) Uani 1 1 d . . . . .
H11A H 0.3138 -0.1849 0.2918 0.208 Uiso 1 1 calc R U . . .
H11B H 0.3583 -0.2448 0.2865 0.208 Uiso 1 1 calc R U . . .
C114 C 0.8582(9) 0.5912(7) 0.3958(4) 0.156(5) Uani 1 1 d . . . . .
H114 H 0.8900 0.6365 0.4130 0.187 Uiso 1 1 calc R U . . .
C115 C 1.0858(8) 0.4658(7) 0.2643(4) 0.137(5) Uani 1 1 d . . . . .
H115 H 1.1173 0.4839 0.2447 0.164 Uiso 1 1 calc R U . . .
C116 C 0.8923(12) 0.1519(8) 0.3775(5) 0.174(8) Uani 1 1 d . . . . .
H116 H 0.8813 0.1651 0.4050 0.209 Uiso 1 1 calc R U . . .
C118 C 1.2026(8) 0.2711(6) 0.0380(4) 0.135(4) Uani 1 1 d . . . . .
H118 H 1.2098 0.2885 0.0683 0.162 Uiso 1 1 calc R U . . .
C119 C 0.2470(10) 0.1779(10) 0.3679(5) 0.207(8) Uani 1 1 d . . . . .
H119 H 0.2521 0.1288 0.3568 0.248 Uiso 1 1 calc R U . . .
C120 C 0.3541(9) 0.0507(7) 0.4263(4) 0.131(5) Uani 1 1 d . . . . .
C122 C 0.4830(8) 0.3145(8) 0.0540(4) 0.146(5) Uani 1 1 d . . . . .
H122 H 0.4626 0.2699 0.0336 0.175 Uiso 1 1 calc R U . . .
C123 C 0.4284(8) -0.1636(7) 0.1659(4) 0.147(6) Uani 1 1 d . . . . .
H123 H 0.3813 -0.2041 0.1600 0.176 Uiso 1 1 calc R U . . .
C124 C 1.0959(8) 0.5138(7) 0.3064(4) 0.143(4) Uani 1 1 d . . . . .
H124 H 1.1364 0.5593 0.3157 0.172 Uiso 1 1 calc R U . . .
C125 C 0.9864(11) 0.6795(11) 0.5285(5) 0.287(10) Uani 1 1 d D U . . .
H12A H 1.0323 0.7221 0.5410 0.430 Uiso 1 1 calc R U . . .
H12B H 0.9898 0.6645 0.4992 0.430 Uiso 1 1 calc R U . . .
H12C H 0.9856 0.6399 0.5401 0.430 Uiso 1 1 calc R U . . .
C126 C 0.7438(9) 0.2484(9) 0.4287(4) 0.141(5) Uani 1 1 d . . . . .
C923 C 0.7043(16) 0.6136(13) 0.3103(7) 0.205(9) Uani 1 1 d . . . . .
H92X H 0.7055 0.6504 0.3342 0.246 Uiso 1 1 calc R U . . .
C128 C 0.8672(9) 0.5694(9) 0.3541(5) 0.138(5) Uani 1 1 d . . . . .
C129 C 1.2600(11) 0.4043(9) 0.2754(4) 0.147(6) Uani 1 1 d . . . . .
C130 C 1.2789(8) 0.3366(9) 0.1632(4) 0.141(5) Uani 1 1 d . . . . .
H130 H 1.3079 0.3535 0.1425 0.169 Uiso 1 1 calc R U . . .
C131 C 0.4433(9) 0.3379(8) 0.2675(6) 0.136(6) Uani 1 1 d . . . . .
C132 C 1.1263(8) 0.2821(7) 0.0236(4) 0.150(5) Uani 1 1 d . . . . .
H13A H 1.1255 0.3311 0.0382 0.180 Uiso 1 1 calc R U . . .
H13B H 1.1251 0.2782 -0.0058 0.180 Uiso 1 1 calc R U . . .
C133 C 0.7071(9) -0.1702(7) 0.3306(5) 0.172(6) Uani 1 1 d . . . . .
H13C H 0.6745 -0.1964 0.3482 0.258 Uiso 1 1 calc R U . . .
H13D H 0.7422 -0.1232 0.3471 0.258 Uiso 1 1 calc R U . . .
H13E H 0.7389 -0.1986 0.3160 0.258 Uiso 1 1 calc R U . . .
C134 C 0.2723(7) 0.1071(6) 0.1794(4) 0.132(5) Uani 1 1 d . . . . .
H134 H 0.2394 0.0583 0.1685 0.158 Uiso 1 1 calc R U . . .
C135 C 0.9624(9) 0.5212(8) 0.2069(4) 0.145(6) Uani 1 1 d . . . . .
C136 C 0.5595(9) 0.4451(9) 0.0751(5) 0.157(6) Uani 1 1 d . . . . .
C137 C 0.4578(9) 0.1734(10) 0.4675(4) 0.132(5) Uani 1 1 d . . . . .
H137 H 0.4485 0.1619 0.4926 0.158 Uiso 1 1 calc R U . . .
C138 C 0.2723(10) 0.2053(8) 0.4175(4) 0.215(8) Uani 1 1 d . . . . .
H13F H 0.3259 0.2048 0.4227 0.322 Uiso 1 1 calc R U . . .
H13G H 0.2353 0.1726 0.4307 0.322 Uiso 1 1 calc R U . . .
H13H H 0.2705 0.2545 0.4284 0.322 Uiso 1 1 calc R U . . .
C139 C 0.2796(8) -0.1150(7) 0.1114(4) 0.104(4) Uani 1 1 d . . . . .
C140 C 0.5106(11) 0.4092(10) 0.2869(5) 0.152(6) Uani 1 1 d . . . . .
C141 C 0.3793(8) 0.2456(8) 0.2131(4) 0.104(4) Uani 1 1 d . . . . .
C142 C 1.0370(10) 0.4834(9) 0.3317(5) 0.186(7) Uani 1 1 d . . . . .
H142 H 1.0364 0.5124 0.3583 0.223 Uiso 1 1 calc R U . . .
C143 C 0.6584(10) 0.1300(8) 0.3652(4) 0.128(6) Uani 1 1 d . . . . .
C144 C 0.5586(7) 0.5179(9) 0.1472(4) 0.124(4) Uani 1 1 d . . . . .
C145 C 0.7961(10) 0.5388(9) 0.4110(5) 0.147(6) Uani 1 1 d . . . . .
C146 C 0.4591(10) -0.1262(8) 0.2085(5) 0.166(7) Uani 1 1 d . . . . .
C147 C 0.7180(10) 0.4685(8) 0.1703(5) 0.152(6) Uani 1 1 d . . . . .
C148 C 0.8395(12) 0.6393(9) 0.5208(5) 0.191(6) Uani 1 1 d . U . . .
H14A H 0.8420 0.5963 0.5287 0.229 Uiso 1 1 calc R U . . .
H14B H 0.7921 0.6507 0.5312 0.229 Uiso 1 1 calc R U . . .
C149 C 0.8310(10) 0.4690(8) 0.2823(5) 0.145(7) Uani 1 1 d . . . . .
C150 C 0.7046(7) 0.4047(7) 0.1303(4) 0.129(4) Uani 1 1 d . . . . .
C3F C 0.6083(8) 0.2562(6) 0.2295(4) 0.153(5) Uani 1 1 d . . . . .
H151 H 0.6271 0.2968 0.2549 0.183 Uiso 1 1 calc R U . . .
C152 C 0.5349(9) 0.3799(9) 0.0471(5) 0.158(6) Uani 1 1 d . . . . .
C153 C 0.6916(9) 0.5145(10) 0.2376(5) 0.137(5) Uani 1 1 d . . . . .
C154 C 0.4412(9) 0.1387(8) 0.3930(4) 0.123(5) Uani 1 1 d . . . . .
C155 C 0.5298(10) 0.4446(11) 0.1161(5) 0.152(5) Uani 1 1 d . . . . .
C5F C 0.7036(7) 0.1934(6) 0.2495(4) 0.114(4) Uani 1 1 d . . . . .
C157 C 0.3473(11) 0.2430(11) 0.2825(5) 0.152(6) Uani 1 1 d . . . . .
C158 C 0.2545(10) -0.0799(9) 0.2247(4) 0.131(6) Uani 1 1 d . . . . .
H158 H 0.2226 -0.0986 0.2440 0.157 Uiso 1 1 calc R U . . .
C159 C 0.6861(10) 0.1896(9) 0.4374(4) 0.154(6) Uani 1 1 d . . . . .
H159 H 0.6762 0.1925 0.4649 0.185 Uiso 1 1 calc R U . . .
C160 C 0.1347(10) -0.2811(8) 0.0446(4) 0.148(5) Uani 1 1 d . . . . .
H160 H 0.1340 -0.3123 0.0166 0.178 Uiso 1 1 calc R U . . .
C161 C 0.6349(12) 0.4951(10) 0.2706(4) 0.139(6) Uani 1 1 d . . . . .
C162 C 1.0863(9) 0.2903(8) 0.3208(5) 0.120(5) Uani 1 1 d . . . . .
C163 C 0.3348(9) 0.2095(8) 0.2393(4) 0.117(5) Uani 1 1 d . . . . .
C164 C 0.6881(9) 0.4384(8) 0.4411(5) 0.139(5) Uani 1 1 d . . . . .
C165 C 0.7525(9) 0.2401(8) 0.3850(4) 0.121(5) Uani 1 1 d . . . . .
C168 C 0.4655(9) 0.3254(9) 0.0964(5) 0.148(6) Uani 1 1 d . . . . .
C169 C 0.2763(9) 0.1389(10) 0.2205(4) 0.135(5) Uani 1 1 d . . . . .
H169 H 0.2408 0.1146 0.2367 0.162 Uiso 1 1 calc R U . . .
O765 O 0.4763(8) 0.4804(7) 0.1977(4) 0.249(7) Uani 1 1 d . . . . .
C171 C 0.1914(8) -0.3197(7) 0.2847(4) 0.178(6) Uani 1 1 d . . . . .
H17A H 0.2264 -0.3321 0.3014 0.266 Uiso 1 1 calc R U . . .
H17B H 0.1448 -0.3622 0.2733 0.266 Uiso 1 1 calc R U . . .
H17C H 0.1747 -0.2804 0.3013 0.266 Uiso 1 1 calc R U . . .
C172 C 0.7275(10) 0.5042(9) 0.4678(5) 0.152(6) Uani 1 1 d . . . . .
H172 H 0.7156 0.5146 0.4952 0.183 Uiso 1 1 calc R U . . .
C173 C 0.8512(9) 0.3507(9) 0.4006(4) 0.131(6) Uani 1 1 d . . . . .
C174 C 0.6073(9) 0.5761(8) 0.1366(6) 0.175(6) Uani 1 1 d . . . . .
H174 H 0.6209 0.6225 0.1555 0.210 Uiso 1 1 calc R U . . .
C175 C 0.6027(10) -0.2341(9) 0.2690(5) 0.201(8) Uani 1 1 d . . . . .
H17D H 0.5684 -0.2238 0.2508 0.302 Uiso 1 1 calc R U . . .
H17E H 0.5703 -0.2665 0.2838 0.302 Uiso 1 1 calc R U . . .
H17F H 0.6377 -0.2572 0.2532 0.302 Uiso 1 1 calc R U . . .
C176 C 1.1038(10) 0.8070(9) 0.3756(6) 0.191(7) Uani 1 1 d . . . . .
H17G H 1.1261 0.7915 0.3964 0.286 Uiso 1 1 calc R U . . .
H17H H 1.0764 0.8409 0.3886 0.286 Uiso 1 1 calc R U . . .
H17I H 1.1463 0.8310 0.3610 0.286 Uiso 1 1 calc R U . . .
C177 C 0.6369(8) -0.0372(7) 0.0529(4) 0.135(5) Uani 1 1 d . . . . .
C178 C 0.1289(7) -0.3294(6) 0.0734(3) 0.134(4) Uani 1 1 d . . . . .
H17J H 0.0780 -0.3686 0.0671 0.201 Uiso 1 1 calc R U . . .
H17K H 0.1329 -0.3002 0.1015 0.201 Uiso 1 1 calc R U . . .
H17L H 0.1719 -0.3500 0.0698 0.201 Uiso 1 1 calc R U . . .
C179 C 0.258(2) 0.0183(17) 0.5329(9) 0.45(3) Uani 1 1 d . . . . .
H17M H 0.3060 0.0605 0.5365 0.682 Uiso 1 1 calc R U . . .
H17N H 0.2471 0.0079 0.5591 0.682 Uiso 1 1 calc R U . . .
H17O H 0.2134 0.0285 0.5222 0.682 Uiso 1 1 calc R U . . .
C180 C 0.2116(9) -0.2163(7) 0.0519(4) 0.136(5) Uani 1 1 d . . . . .
H18A H 0.2576 -0.2331 0.0456 0.163 Uiso 1 1 calc R U . . .
H18B H 0.2090 -0.1844 0.0347 0.163 Uiso 1 1 calc R U . . .
C002 C 0.3935(8) -0.0195(6) 0.1073(3) 0.090(4) Uani 1 1 d . . . . .
C004 C 0.8639(9) 0.0318(7) 0.1783(4) 0.136(5) Uani 1 1 d . . . . .
O744 O 0.5581(10) 0.5831(7) 0.2136(4) 0.234(7) Uani 1 1 d . . . . .
C006 C 0.7873(10) 0.5577(9) 0.4538(5) 0.146(6) Uani 1 1 d . . . . .
C007 C 0.4148(9) 0.2547(8) 0.1053(4) 0.132(5) Uani 1 1 d . . . . .
C011 C 0.7605(10) 0.6351(7) 0.2819(7) 0.172(6) Uani 1 1 d . . . . .
H011 H 0.8017 0.6804 0.2887 0.206 Uiso 1 1 calc R U . . .
C012 C 0.7922(11) 0.5877(11) 0.2048(8) 0.170(7) Uani 1 1 d . . . . .
C013 C 1.4303(13) 0.5770(10) 0.3150(6) 0.185(7) Uani 1 1 d . . . . .
H013 H 1.4658 0.5576 0.2962 0.221 Uiso 1 1 calc R U . . .
C014 C 0.2371(11) -0.2941(9) 0.2490(5) 0.163(7) Uani 1 1 d . . . . .
H014 H 0.2505 -0.3355 0.2308 0.195 Uiso 1 1 calc R U . . .
C015 C 0.7495(12) 0.5809(8) 0.2407(7) 0.162(6) Uani 1 1 d . . . . .
C016 C 0.7787(10) 0.5323(9) 0.1729(5) 0.151(6) Uani 1 1 d . . . . .
H016 H 0.8110 0.5359 0.1511 0.182 Uiso 1 1 calc R U . . .
C017 C 0.4268(11) -0.1417(8) 0.2464(5) 0.150(7) Uani 1 1 d . . . . .
C018 C 1.4637(15) 0.6088(12) 0.3564(7) 0.245(12) Uani 1 1 d . . . . .
H01A H 1.4885 0.5770 0.3646 0.368 Uiso 1 1 calc R U . . .
H01B H 1.4218 0.6149 0.3740 0.368 Uiso 1 1 calc R U . . .
H01C H 1.5036 0.6561 0.3589 0.368 Uiso 1 1 calc R U . . .
C019 C 1.0126(13) 0.7624(14) 0.1688(11) 0.344(19) Uani 1 1 d . . . . .
H01D H 1.0418 0.7278 0.1649 0.516 Uiso 1 1 calc R U . . .
H01E H 1.0500 0.8119 0.1768 0.516 Uiso 1 1 calc R U . . .
H01F H 0.9817 0.7546 0.1435 0.516 Uiso 1 1 calc R U . . .
C020 C 1.3547(10) 0.5139(8) 0.3256(5) 0.169(7) Uani 1 1 d . . . . .
H02A H 1.3720 0.4851 0.3409 0.203 Uiso 1 1 calc R U . . .
H02B H 1.3162 0.5345 0.3405 0.203 Uiso 1 1 calc R U . . .
C902 C 0.6149(10) 0.5088(9) 0.0685(5) 0.181(7) Uani 1 1 d . . . . .
H902 H 0.6350 0.5078 0.0428 0.217 Uiso 1 1 calc R U . . .
C998 C 0.3163(8) 0.1457(8) 0.1526(4) 0.117(4) Uani 1 1 d . . . . .
H998 H 0.3099 0.1239 0.1242 0.141 Uiso 1 1 calc R U . . .
C901 C 0.8266(11) 0.3289(10) 0.5832(4) 0.218(8) Uani 1 1 d . . . . .
H90A H 0.8838 0.3466 0.5816 0.328 Uiso 1 1 calc R U . . .
H90B H 0.8041 0.2801 0.5647 0.328 Uiso 1 1 calc R U . . .
H90C H 0.8159 0.3273 0.6110 0.328 Uiso 1 1 calc R U . . .
C915 C 0.5800(11) -0.0798(8) 0.0765(5) 0.145(6) Uani 1 1 d . . . . .
C999 C 0.1839(9) -0.2738(8) 0.2263(5) 0.180(6) Uani 1 1 d . . . . .
H99D H 0.2109 -0.2558 0.2044 0.270 Uiso 1 1 calc R U . . .
H99E H 0.1675 -0.2357 0.2444 0.270 Uiso 1 1 calc R U . . .
H99F H 0.1373 -0.3162 0.2147 0.270 Uiso 1 1 calc R U . . .
C918 C 1.0373(12) 0.7321(11) 0.3417(7) 0.198(9) Uani 1 1 d . . . . .
H918 H 1.0685 0.7005 0.3286 0.237 Uiso 1 1 calc R U . . .
C876 C 0.9046(12) 0.6772(11) 0.1813(6) 0.202(8) Uani 1 1 d . . . . .
H87A H 0.8721 0.6761 0.1576 0.243 Uiso 1 1 calc R U . . .
H87B H 0.9331 0.6419 0.1722 0.243 Uiso 1 1 calc R U . . .
C903 C 0.6381(10) 0.5698(9) 0.0989(6) 0.180(7) Uani 1 1 d . . . . .
H903 H 0.6774 0.6109 0.0947 0.216 Uiso 1 1 calc R U . . .
C877 C 0.9633(15) 0.7525(11) 0.1984(10) 0.254(12) Uani 1 1 d D . . . .
H877 H 0.9945 0.7524 0.2226 0.305 Uiso 1 1 calc R U . . .
C920 C 0.6222(10) 0.3802(10) 0.4550(5) 0.153(6) Uani 1 1 d . . . . .
C2F C 0.5385(9) 0.1955(8) 0.2395(5) 0.153(6) Uani 1 1 d . . . . .
H924 H 0.4977 0.2182 0.2499 0.184 Uiso 1 1 calc R U . . .
C905 C 0.5232(12) 0.3213(12) -0.0242(5) 0.219(9) Uani 1 1 d . . . . .
H90D H 0.4654 0.3109 -0.0232 0.263 Uiso 1 1 calc R U . . .
H90E H 0.5357 0.2800 -0.0189 0.263 Uiso 1 1 calc R U . . .
C917 C 1.0010(9) 0.7489(9) 0.3088(4) 0.181(7) Uani 1 1 d . . . . .
H91A H 1.0424 0.7777 0.2956 0.272 Uiso 1 1 calc R U . . .
H91B H 0.9659 0.7764 0.3199 0.272 Uiso 1 1 calc R U . . .
H91C H 0.9703 0.7037 0.2889 0.272 Uiso 1 1 calc R U . . .
C900 C 0.9222(9) 0.4100(8) 0.3865(4) 0.120(6) Uani 1 1 d . . . . .
C922 C 0.6525(12) 0.5505(10) 0.3073(5) 0.159(7) Uani 1 1 d . . . . .
H922 H 0.6259 0.5416 0.3303 0.191 Uiso 1 1 calc R U . . .
C1F C 0.5597(8) 0.1664(8) 0.2716(4) 0.167(6) Uani 1 1 d . . . . .
H77D H 0.5145 0.1256 0.2750 0.200 Uiso 1 1 calc R U . . .
H77E H 0.5745 0.2046 0.2978 0.200 Uiso 1 1 calc R U . . .
C446 C 0.9086(12) 0.6991(12) 0.5370(6) 0.208(6) Uani 1 1 d D U . . .
H446 H 0.9069 0.7138 0.5671 0.250 Uiso 1 1 calc R U . . .
C444 C 0.6990(10) 0.3528(9) 0.5737(4) 0.200(7) Uani 1 1 d . . . . .
H44A H 0.6751 0.3869 0.5678 0.301 Uiso 1 1 calc R U . . .
H44B H 0.6887 0.3482 0.6011 0.301 Uiso 1 1 calc R U . . .
H44C H 0.6762 0.3053 0.5539 0.301 Uiso 1 1 calc R U . . .
C450 C 0.5558(14) 0.4127(15) -0.0679(7) 0.325(15) Uani 1 1 d . . . . .
H45A H 0.5708 0.4198 -0.0944 0.487 Uiso 1 1 calc R U . . .
H45B H 0.5977 0.4455 -0.0468 0.487 Uiso 1 1 calc R U . . .
H45C H 0.5065 0.4231 -0.0622 0.487 Uiso 1 1 calc R U . . .
C449 C 0.5425(14) 0.3232(18) -0.0683(8) 0.324(15) Uani 1 1 d . . . . .
H449 H 0.5072 0.2840 -0.0911 0.388 Uiso 1 1 calc R U . . .
C447 C 0.9218(11) 0.7725(9) 0.5211(5) 0.236(8) Uani 1 1 d . U . . .
H44D H 0.9713 0.8098 0.5344 0.354 Uiso 1 1 calc R U . . .
H44E H 0.8776 0.7909 0.5280 0.354 Uiso 1 1 calc R U . . .
H44F H 0.9242 0.7602 0.4917 0.354 Uiso 1 1 calc R U . . .
C457 C 1.3895(15) 0.6284(10) 0.2982(7) 0.302(12) Uani 1 1 d . . . . .
H45D H 1.3691 0.6051 0.2697 0.454 Uiso 1 1 calc R U . . .
H45E H 1.4293 0.6758 0.3005 0.454 Uiso 1 1 calc R U . . .
H45F H 1.3460 0.6350 0.3144 0.454 Uiso 1 1 calc R U . . .
C775 C 0.6313(11) 0.3276(13) -0.0641(6) 0.278(11) Uani 1 1 d . . . . .
H77F H 0.6537 0.3285 -0.0901 0.417 Uiso 1 1 calc R U . . .
H77G H 0.6347 0.2853 -0.0563 0.417 Uiso 1 1 calc R U . . .
H77H H 0.6609 0.3719 -0.0433 0.417 Uiso 1 1 calc R U . . .
C977 C 0.915(2) 0.8062(12) 0.2130(10) 0.50(3) Uani 1 1 d D . . . .
H97A H 0.8848 0.7940 0.2356 0.743 Uiso 1 1 calc R U . . .
H97B H 0.8779 0.8017 0.1905 0.743 Uiso 1 1 calc R U . . .
H97C H 0.9510 0.8560 0.2220 0.743 Uiso 1 1 calc R U . . .
C855 C 0.2675(16) -0.0306(9) 0.5106(6) 0.284(13) Uani 1 1 d . . . . .
H855 H 0.3141 -0.0416 0.5200 0.341 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
O744 N744 O765 119.0(14) . .
O744 N744 C144 119.5(14) . .
O765 N744 C144 121.5(14) . .
C103 O19 C106 118.8(10) . .
C109 O20 C71 115.4(8) . .
C120 O22 C50 115.1(10) . .
C55 O23 C132 119.1(9) . .
C1F O1F C5F 120.7(8) . .
C81 N602 C64 128.1(12) . .
C139 O28 C180 119.2(9) . .
C64 N601 C48 114.1(12) . .
C28 N806 C33 129.2(9) . .
C002 N600 C48 110.8(10) . .
C004 N910 C51 125.5(10) . .
C42 N802 C44 117.1(8) . .
C108 O40 C128 121.1(11) . .
C97 N1 C74 126.1(10) . .
C129 O504 C020 117.4(11) . .
C18 N5 C47 119.7(8) . .
C59 N7 C20 115.4(11) . .
C63 N8 C154 117.4(11) . .
C157 O506 C92 111.4(12) . .
C91 N11 C84 114.0(12) . .
C98 N12 C40 112.7(11) . .
C135 N14 N19 118.2(10) . .
C915 N15 C57 129.3(13) . .
C017 O801 C113 108.5(11) . .
C149 N19 N14 115.0(10) . .
C152 O904 C905 113.8(12) . .
C162 N23 C90 130.0(11) . .
N29 N25 C13 125.7(10) . .
C164 N26 C34 110.4(11) . .
C173 N27 C165 116.8(12) . .
C155 N28 C168 114.0(11) . .
N25 N29 C31 118.9(8) . .
C57 N30 C91 116.0(13) . .
C150 N508 C46 129.0(9) . .
C29 C4 C33 111.0(11) . .
C177 N605 C32 118.4(9) . .
C33 N807 C46 116.8(8) . .
C110 N805 C920 128.4(12) . .
C141 N505 C131 114.4(12) . .
O25 N503 O502 119.5(14) . .
O25 N503 C87 122.0(11) . .
O502 N503 C87 118.5(12) . .
C900 N912 C78 130.9(11) . .
C143 N913 C165 116.3(11) . .
C007 N777 C101 126.8(12) . .
N25 C13 C32 117.8(10) . .
N25 C13 C27 115.9(12) . .
C32 C13 C27 125.7(8) . .
C110 N603 C154 123.3(12) . .
C012 O722 C876 120.1(16) . .
N5 C18 C49 122.5(12) . .
N5 C18 C74 119.5(9) . .
C49 C18 C74 118.1(11) . .
C111 C19 C55 122.0(9) . .
C111 C19 C47 119.1(10) . .
C55 C19 C47 118.7(11) . .
C90 C20 N7 117.8(11) . .
C90 C20 C36 121.6(10) . .
N7 C20 C36 119.1(13) . .
C29 C21 C46 119.5(9) . .
C71 C22 C59 113.5(12) . .
C143 N914 C104 129.2(11) . .
C148 O448 C006 118.1(13) . .
C140 N923 C161 122.0(13) . .
C54 C27 C13 117.7(9) . .
O18 C28 N806 124.6(9) . .
O18 C28 C002 121.2(11) . .
N806 C28 C002 114.2(9) . .
C21 C29 C4 122.9(9) . .
C120 C30 C63 113.4(11) . .
N29 C31 C54 119.2(11) . .
N29 C31 C42 117.6(8) . .
C54 C31 C42 123.1(10) . .
N605 C32 C66 120.5(10) . .
N605 C32 C13 116.9(8) . .
C66 C32 C13 122.4(9) . .
N807 C33 C4 125.7(10) . .
N807 C33 N806 116.5(9) . .
C4 C33 N806 117.8(11) . .
N26 C34 C145 126.6(12) . .
N26 C34 C888 112.9(14) . .
C145 C34 C888 120.4(12) . .
C71 C36 C20 119.8(10) . .
C71 C36 C67 127.9(11) . .
C20 C36 C67 111.7(13) . .
C157 C37 C131 110.6(16) . .
N12 C40 C43 125.8(12) . .
N12 C40 C87 117.9(14) . .
C43 C40 C87 115.4(10) . .
C147 N809 C153 110.0(12) . .
N802 C42 C69 121.7(10) . .
N802 C42 C31 117.0(9) . .
C69 C42 C31 121.3(9) . .
C40 C43 C73 121.4(12) . .
C40 C43 C129 116.1(11) . .
C73 C43 C129 122.4(13) . .
N802 C44 C65 125.3(10) . .
N802 C44 C135 117.7(10) . .
C65 C44 C135 116.2(12) . .
C60 C45 C66 116.4(10) . .
N807 C46 N508 111.7(9) . .
N807 C46 C21 124.0(11) . .
N508 C46 C21 124.2(10) . .
N5 C47 C19 120.0(9) . .
N5 C47 C51 119.1(9) . .
C19 C47 C51 120.8(11) . .
C75 C48 N600 124.6(12) . .
C75 C48 N601 125.0(12) . .
N600 C48 N601 109.9(13) . .
C55 C49 C18 117.7(11) . .
O22 C50 C855 101.8(12) . .
N910 C51 C100 121.6(10) . .
N910 C51 C47 118.5(12) . .
C100 C51 C47 119.8(10) . .
C137 C52 C110 120.1(14) . .
C86 C888 C34 118.2(13) . .
C27 C54 C31 120.7(10) . .
C49 C55 C19 121.0(9) . .
C49 C55 O23 125.7(10) . .
C19 C55 O23 113.3(11) . .
C173 C56 C106 110.0(12) . .
N30 C57 N15 113.7(16) . .
N30 C57 C82 130.1(13) . .
N15 C57 C82 116.1(14) . .
N7 C59 C22 130.4(11) . .
N7 C59 C004 123.5(11) . .
C22 C59 C004 105.2(13) . .
C45 C60 C177 121.7(12) . .
C139 C61 C002 113.1(10) . .
C901 C62 C444 109.1(13) . .
C901 C62 C103 110.4(9) . .
C444 C62 C103 114.5(12) . .
N8 C63 C30 129.4(13) . .
N8 C63 C81 117.2(11) . .
C30 C63 C81 113.4(12) . .
N601 C64 C158 126.3(15) . .
N601 C64 N602 113.3(14) . .
C158 C64 N602 120.2(12) . .
C83 C65 C44 114.7(12) . .
C45 C66 C32 120.5(10) . .
C116 C67 C36 124.8(13) . .
C129 C68 C98 115.5(13) . .
C83 C69 C42 119.6(11) . .
C36 C71 C22 120.2(10) . .
C36 C71 O20 114.8(10) . .
C22 C71 O20 125.0(13) . .
C100 C72 C111 117.7(10) . .
C130 C73 C43 120.1(12) . .
O24 C74 N1 127.2(10) . .
O24 C74 C18 122.0(9) . .
N1 C74 C18 110.8(10) . .
C48 C75 C139 119.6(12) . .
C48 C75 C102 118.5(15) . .
C139 C75 C102 121.8(17) . .
C142 C78 C89 116.7(11) . .
C142 C78 N912 122.2(11) . .
C89 C78 N912 121.1(12) . .
O35 C81 N602 127.1(16) . .
O35 C81 C63 119.8(12) . .
N602 C81 C63 113.1(13) . .
C123 C82 C57 112.4(13) . .
C69 C83 C65 120.5(10) . .
N11 C84 C88 131.5(15) . .
N11 C84 C104 109.7(12) . .
C88 C84 C104 118.7(12) . .
O6F C6F C5F 112.5(10) . .
C128 C86 C888 118.2(11) . .
C128 C86 C149 130.8(12) . .
C888 C86 C149 111.0(13) . .
C96 C87 N503 110.0(14) . .
C96 C87 C40 127.6(14) . .
N503 C87 C40 122.3(11) . .
C017 C88 C84 113.1(14) . .
C78 C89 C97 126.8(13) . .
C78 C89 F1 116.5(9) . .
C97 C89 F1 116.7(10) . .
C20 C90 C105 125.5(11) . .
C20 C90 N23 118.2(10) . .
C105 C90 N23 115.5(13) . .
N11 C91 N30 116.3(13) . .
N11 C91 C146 123.4(12) . .
N30 C91 C146 120.2(14) . .
O506 C92 C119 102.4(12) . .
O4F C4F C3F 113.6(8) . .
O4F C4F C5F 109.7(11) . .
C3F C4F C5F 111.7(8) . .
C133 C94 C109 113.9(13) . .
C133 C94 C175 112.5(13) . .
C109 C94 C175 101.3(11) . .
C120 C95 C154 119.9(16) . .
C120 C95 C137 127.1(12) . .
C154 C95 C137 113.0(15) . .
C87 C96 C130 112.5(14) . .
N1 C97 C89 116.1(11) . .
N1 C97 C115 127.2(9) . .
C89 C97 C115 116.4(11) . .
N12 C98 C68 127.3(10) . .
N12 C98 C162 111.7(13) . .
C68 C98 C162 121.0(12) . .
C51 C100 C72 120.6(10) . .
C998 C101 N777 128.6(13) . .
C998 C101 C141 119.4(12) . .
N777 C101 C141 111.9(13) . .
C158 C102 C75 113.0(14) . .
O19 C103 C62 107.0(10) . .
O30 C104 N914 126.7(14) . .
O30 C104 C84 116.5(13) . .
N914 C104 C84 116.5(11) . .
C116 C105 C90 112.4(13) . .
C126 C106 O19 115.7(12) . .
C126 C106 C56 123.8(10) . .
O19 C106 C56 120.1(15) . .
O40 C108 C918 113.2(14) . .
O20 C109 C94 103.3(10) . .
N603 C110 N805 116.5(13) . .
N603 C110 C52 118.4(14) . .
N805 C110 C52 125.1(14) . .
C19 C111 C72 121.5(9) . .
C159 C112 C143 115.1(12) . .
O801 C113 C014 96.9(11) . .
C128 C114 C145 115.5(14) . .
C124 C115 C97 123.0(10) . .
C67 C116 C105 122.3(13) . .
C132 C118 C58 116.9(11) . .
C132 C118 C80 107.1(10) . .
C58 C118 C80 108.6(10) . .
C99 C119 C92 111.6(10) . .
C99 C119 C138 113.7(10) . .
C92 C119 C138 104.5(15) . .
C95 C120 O22 113.2(13) . .
C95 C120 C30 120.3(11) . .
O22 C120 C30 126.5(11) . .
C152 C122 C168 111.4(13) . .
C82 C123 C146 121.9(13) . .
C142 C124 C115 112.8(13) . .
C106 C126 C165 118.0(12) . .
C106 C126 C159 127.5(12) . .
C165 C126 C159 114.3(15) . .
C922 C923 C011 128(2) . .
C114 C128 O40 116.3(15) . .
C114 C128 C86 125.1(13) . .
O40 C128 C86 118.2(11) . .
O504 C129 C68 125.7(14) . .
O504 C129 C43 112.8(11) . .
C68 C129 C43 121.3(16) . .
C73 C130 C96 123.0(11) . .
N505 C131 C37 131.6(16) . .
N505 C131 C140 119.2(13) . .
C37 C131 C140 109.1(16) . .
O23 C132 C118 109.6(8) . .
C169 C134 C998 121.9(13) . .
O803 C135 N14 124.6(12) . .
O803 C135 C44 124.6(11) . .
N14 C135 C44 110.0(13) . .
C152 C136 C902 124.0(14) . .
C152 C136 C155 114.5(14) . .
C902 C136 C155 121.2(16) . .
C52 C137 C95 122.9(13) . .
O28 C139 C61 121.5(12) . .
O28 C139 C75 116.7(12) . .
C61 C139 C75 121.8(14) . .
O508 C140 N923 125.2(18) . .
O508 C140 C131 122.8(13) . .
N923 C140 C131 111.9(13) . .
N505 C141 C163 121.9(12) . .
N505 C141 C101 115.9(12) . .
C163 C141 C101 122.1(13) . .
C78 C142 C124 123.7(13) . .
N913 C143 N914 112.2(11) . .
N913 C143 C112 125.7(15) . .
N914 C143 C112 122.1(12) . .
C174 C144 C155 119.6(13) . .
C174 C144 N744 119.5(15) . .
C155 C144 N744 120.8(12) . .
C34 C145 C114 122.4(12) . .
C34 C145 C006 120.1(15) . .
C114 C145 C006 117.2(16) . .
C91 C146 C017 111.0(16) . .
C91 C146 C123 119.2(11) . .
C017 C146 C123 129.6(16) . .
N809 C147 C016 127.5(15) . .
N809 C147 C150 114.6(13) . .
C016 C147 C150 117.7(13) . .
O448 C148 C446 107.2(16) . .
O36 C149 N19 121.6(11) . .
O36 C149 C86 124.0(12) . .
N19 C149 C86 114.2(14) . .
O510 C150 N508 125.4(12) . .
O510 C150 C147 119.1(11) . .
N508 C150 C147 115.4(11) . .
O3F C3F C2F 110.3(12) . .
O3F C3F C4F 114.3(7) . .
C2F C3F C4F 109.0(9) . .
C122 C152 O904 123.4(13) . .
C122 C152 C136 124.8(12) . .
O904 C152 C136 111.7(13) . .
C015 C153 C161 126.1(16) . .
C015 C153 N809 124.3(14) . .
C161 C153 N809 109.4(14) . .
N8 C154 N603 118.5(11) . .
N8 C154 C95 119.5(14) . .
N603 C154 C95 121.9(15) . .
N28 C155 C144 120.5(13) . .
N28 C155 C136 125.5(15) . .
C144 C155 C136 113.8(15) . .
O5F C5F O1F 107.3(8) . .
O5F C5F C6F 116.0(12) . .
O1F C5F C6F 104.5(8) . .
O5F C5F C4F 108.3(9) . .
O1F C5F C4F 106.9(10) . .
C6F C5F C4F 113.4(8) . .
O506 C157 C163 112.2(16) . .
O506 C157 C37 126.5(15) . .
C163 C157 C37 121.3(14) . .
C64 C158 C102 122.4(13) . .
C112 C159 C126 123.4(12) . .
C107 C160 C180 115.6(11) . .
C107 C160 C178 106.6(10) . .
C180 C160 C178 114.6(12) . .
C922 C161 C153 113.1(16) . .
C922 C161 N923 127.4(15) . .
C153 C161 N923 119.1(12) . .
O38 C162 N23 129.7(11) . .
O38 C162 C98 117.5(14) . .
N23 C162 C98 112.8(12) . .
C157 C163 C141 119.8(14) . .
C157 C163 C169 123.7(14) . .
C141 C163 C169 116.5(13) . .
N26 C164 C172 127.2(12) . .
N26 C164 C920 111.7(14) . .
C172 C164 C920 120.7(13) . .
N27 C165 C126 120.0(15) . .
N27 C165 N913 114.8(11) . .
C126 C165 N913 125.1(11) . .
N28 C168 C122 129.4(12) . .
N28 C168 C007 118.2(11) . .
C122 C168 C007 112.4(14) . .
C134 C169 C163 120.6(13) . .
C164 C172 C006 119.5(14) . .
N27 C173 C56 130.9(12) . .
N27 C173 C900 117.1(11) . .
C56 C173 C900 112.0(14) . .
C144 C174 C903 122.3(15) . .
N605 C177 C60 122.0(10) . .
N605 C177 C915 119.6(11) . .
C60 C177 C915 118.1(13) . .
O28 C180 C160 105.6(10) . .
N600 C002 C61 129.9(9) . .
N600 C002 C28 112.7(11) . .
C61 C002 C28 117.4(9) . .
O800 C004 N910 126.8(10) . .
O800 C004 C59 122.5(11) . .
N910 C004 C59 109.6(11) . .
O448 C006 C145 117.5(15) . .
O448 C006 C172 126.8(15) . .
C145 C006 C172 115.7(16) . .
O906 C007 N777 124.5(13) . .
O906 C007 C168 125.6(12) . .
N777 C007 C168 109.9(13) . .
C923 C011 C015 115.9(16) . .
C016 C012 O722 128.9(18) . .
C016 C012 C015 120.6(17) . .
O722 C012 C015 110(2) . .
C018 C013 C457 112.7(17) . .
C018 C013 C020 94.6(17) . .
C457 C013 C020 104.5(16) . .
C999 C014 C171 107.0(13) . .
C999 C014 C113 117.1(12) . .
C171 C014 C113 105.0(11) . .
C153 C015 C011 114.2(17) . .
C153 C015 C012 116.3(17) . .
C011 C015 C012 129.5(18) . .
C012 C016 C147 120.9(16) . .
C88 C017 O801 125.9(12) . .
C88 C017 C146 126.7(16) . .
O801 C017 C146 107.4(15) . .
O504 C020 C013 97.8(12) . .
C903 C902 C136 119.2(15) . .
C101 C998 C134 118.9(12) . .
O916 C915 N15 122.6(13) . .
O916 C915 C177 121.9(14) . .
N15 C915 C177 115.5(14) . .
C917 C918 C108 112.0(16) . .
C917 C918 C176 114.2(15) . .
C108 C918 C176 111.4(15) . .
O722 C876 C877 108.9(18) . .
C902 C903 C174 123.3(14) . .
C019 C877 C977 119(2) . .
C019 C877 C876 105(3) . .
C977 C877 C876 107.7(19) . .
O804 C920 N805 127.2(13) . .
O804 C920 C164 117.4(17) . .
N805 C920 C164 114.5(12) . .
O2F C2F C1F 116.3(12) . .
O2F C2F C3F 106.3(9) . .
C1F C2F C3F 114.2(14) . .
O904 C905 C449 118.4(18) . .
O15 C900 N912 125.6(11) . .
O15 C900 C173 125.2(12) . .
N912 C900 C173 109.2(12) . .
C923 C922 C161 121.3(19) . .
C2F C1F O1F 106.9(10) . .
C148 C446 C125 112.6(16) . .
C148 C446 C447 117.2(18) . .
C125 C446 C447 104.8(17) . .
C905 C449 C775 98.1(18) . .
C905 C449 C450 104(2) . .
C775 C449 C450 99(2) . .
C179 C855 C50 116(3) . .
C179 C855 C77 109(3) . .
C50 C855 C77 95.0(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O15 C900 1.202(14) .
F1 C89 1.422(13) .
N744 O744 1.139(13) .
N744 O765 1.202(12) .
N744 C144 1.482(15) .
O18 C28 1.188(11) .
O19 C103 1.444(14) .
O19 C106 1.408(12) .
O20 C109 1.472(13) .
O20 C71 1.364(11) .
O4F C4F 1.419(12) .
O22 C120 1.370(12) .
O22 C50 1.488(14) .
O23 C55 1.391(11) .
O23 C132 1.470(12) .
O24 C74 1.211(11) .
O25 N503 1.206(11) .
O1F C1F 1.450(12) .
O1F C5F 1.498(11) .
N602 C81 1.399(12) .
N602 C64 1.369(16) .
O28 C139 1.325(12) .
O28 C180 1.478(12) .
N601 C64 1.305(12) .
N601 C48 1.441(15) .
O30 C104 1.247(12) .
N806 C28 1.389(13) .
N806 C33 1.450(12) .
N600 C002 1.380(13) .
N600 C48 1.400(13) .
O3F C3F 1.379(13) .
O6F C6F 1.468(13) .
O35 C81 1.149(14) .
O36 C149 1.188(16) .
N910 C004 1.384(13) .
N910 C51 1.379(11) .
O38 C162 1.254(15) .
N802 C42 1.330(12) .
N802 C44 1.329(12) .
O40 C108 1.378(15) .
O40 C128 1.423(14) .
N1 C97 1.432(13) .
N1 C74 1.361(11) .
O504 C129 1.363(16) .
O504 C020 1.532(16) .
O803 C135 1.181(15) .
O508 C140 1.251(15) .
N5 C18 1.335(12) .
N5 C47 1.379(12) .
O906 C007 1.196(14) .
N7 C59 1.227(17) .
N7 C20 1.395(14) .
N8 C63 1.303(14) .
N8 C154 1.355(15) .
O506 C157 1.424(15) .
O506 C92 1.494(14) .
O800 C004 1.139(12) .
N11 C91 1.355(15) .
N11 C84 1.331(12) .
N12 C98 1.361(14) .
N12 C40 1.381(11) .
N14 C135 1.349(13) .
N14 N19 1.378(10) .
N15 C915 1.332(15) .
N15 C57 1.472(13) .
O502 N503 1.250(11) .
O801 C017 1.449(17) .
O801 C113 1.495(12) .
N19 C149 1.374(13) .
O804 C920 1.268(15) .
O904 C152 1.392(14) .
O904 C905 1.41(2) .
N23 C162 1.369(15) .
N23 C90 1.454(13) .
O2F C2F 1.351(15) .
N25 N29 1.238(11) .
N25 C13 1.354(11) .
N26 C164 1.377(14) .
N26 C34 1.407(15) .
N27 C173 1.279(17) .
N27 C165 1.368(13) .
N28 C155 1.311(16) .
N28 C168 1.298(15) .
N29 C31 1.391(13) .
N30 C57 1.293(18) .
N30 C91 1.365(13) .
N508 C150 1.349(13) .
N508 C46 1.380(12) .
O510 C150 1.203(11) .
C4 C29 1.450(14) .
C4 C33 1.440(13) .
N605 C177 1.270(13) .
N605 C32 1.371(10) .
N807 C33 1.334(13) .
N807 C46 1.321(11) .
N805 C110 1.350(15) .
N805 C920 1.311(18) .
N505 C141 1.311(13) .
N505 C131 1.325(17) .
N503 C87 1.463(15) .
N912 C900 1.367(14) .
N912 C78 1.380(11) .
N913 C143 1.265(13) .
N913 C165 1.341(14) .
N777 C007 1.398(14) .
N777 C101 1.418(13) .
C13 C32 1.468(16) .
C13 C27 1.472(15) .
N603 C110 1.308(14) .
N603 C154 1.386(14) .
O722 C012 1.414(19) .
O722 C876 1.459(17) .
O5F C5F 1.318(13) .
O916 C915 1.275(16) .
C18 C49 1.429(12) .
C18 C74 1.481(15) .
C19 C111 1.374(15) .
C19 C55 1.411(14) .
C19 C47 1.408(12) .
C20 C90 1.252(15) .
C20 C36 1.457(15) .
C21 C29 1.309(14) .
C21 C46 1.367(12) .
C22 C71 1.368(13) .
C22 C59 1.471(16) .
N914 C143 1.362(15) .
N914 C104 1.340(15) .
O448 C148 1.412(17) .
O448 C006 1.369(16) .
N923 C140 1.372(13) .
N923 C161 1.451(17) .
C27 C54 1.298(12) .
C28 C002 1.524(12) .
C30 C120 1.396(15) .
C30 C63 1.389(12) .
C31 C54 1.393(11) .
C31 C42 1.511(14) .
C32 C66 1.377(12) .
C34 C145 1.329(19) .
C34 C888 1.469(15) .
C36 C71 1.372(15) .
C36 C67 1.501(16) .
C37 C157 1.36(2) .
C37 C131 1.391(16) .
C40 C43 1.349(17) .
C40 C87 1.422(18) .
N809 C147 1.344(13) .
N809 C153 1.475(16) .
C42 C69 1.422(12) .
C43 C73 1.427(13) .
C43 C129 1.420(17) .
C44 C65 1.380(12) .
C44 C135 1.522(16) .
C45 C60 1.352(13) .
C45 C66 1.349(14) .
C47 C51 1.389(13) .
C48 C75 1.344(19) .
C49 C55 1.353(16) .
C50 C855 1.62(2) .
C51 C100 1.374(15) .
C52 C137 1.330(15) .
C52 C110 1.441(15) .
C888 C86 1.402(14) .
C56 C173 1.460(16) .
C56 C106 1.388(16) .
C57 C82 1.496(18) .
C58 C118 1.504(14) .
C59 C004 1.649(17) .
C60 C177 1.373(15) .
C61 C139 1.394(13) .
C61 C002 1.378(12) .
C62 C901 1.525(16) .
C62 C444 1.498(18) .
C62 C103 1.528(14) .
C63 C81 1.541(19) .
C64 C158 1.302(15) .
C65 C83 1.433(16) .
C67 C116 1.216(18) .
C68 C129 1.376(14) .
C68 C98 1.378(16) .
C69 C83 1.299(14) .
C72 C100 1.435(12) .
C72 C111 1.409(13) .
C73 C130 1.344(16) .
C75 C139 1.377(18) .
C75 C102 1.453(14) .
C77 C855 1.71(3) .
C78 C142 1.371(18) .
C78 C89 1.316(14) .
C80 C118 1.574(14) .
C82 C123 1.326(14) .
C84 C88 1.331(16) .
C84 C104 1.619(18) .
C6F C5F 1.495(12) .
C86 C128 1.390(18) .
C86 C149 1.495(17) .
C87 C96 1.379(14) .
C88 C017 1.302(18) .
C89 C97 1.367(12) .
C90 C105 1.462(15) .
C91 C146 1.451(18) .
C92 C119 1.539(17) .
C4F C3F 1.575(14) .
C4F C5F 1.512(14) .
C94 C133 1.444(18) .
C94 C109 1.569(13) .
C94 C175 1.594(19) .
C95 C120 1.400(18) .
C95 C154 1.419(14) .
C95 C137 1.469(18) .
C96 C130 1.438(17) .
C97 C115 1.346(15) .
C98 C162 1.538(15) .
C99 C119 1.503(18) .
C101 C998 1.347(15) .
C101 C141 1.439(16) .
C102 C158 1.473(18) .
C105 C116 1.461(16) .
C106 C126 1.394(18) .
C107 C160 1.501(15) .
C108 C918 1.506(17) .
C112 C159 1.342(17) .
C112 C143 1.475(15) .
C113 C014 1.704(19) .
C114 C128 1.380(16) .
C114 C145 1.445(17) .
C115 C124 1.458(16) .
C118 C132 1.519(16) .
C119 C138 1.63(2) .
C122 C152 1.404(16) .
C122 C168 1.434(15) .
C123 C146 1.443(19) .
C124 C142 1.425(14) .
C125 C446 1.539(15) .
C126 C165 1.448(16) .
C126 C159 1.378(16) .
C923 C922 1.27(2) .
C923 C011 1.42(2) .
C131 C140 1.511(19) .
C134 C169 1.354(15) .
C134 C998 1.403(14) .
C136 C152 1.325(18) .
C136 C902 1.400(17) .
C136 C155 1.472(16) .
C141 C163 1.369(14) .
C144 C174 1.333(15) .
C144 C155 1.486(18) .
C145 C006 1.410(18) .
C146 C017 1.459(16) .
C147 C016 1.354(17) .
C147 C150 1.546(18) .
C148 C446 1.388(19) .
C3F C2F 1.529(16) .
C153 C015 1.363(18) .
C153 C161 1.532(18) .
C157 C163 1.412(18) .
C160 C180 1.507(17) .
C160 C178 1.508(14) .
C161 C922 1.379(18) .
C163 C169 1.429(16) .
C164 C172 1.344(18) .
C164 C920 1.525(18) .
C168 C007 1.508(17) .
C171 C014 1.548(14) .
C172 C006 1.415(17) .
C173 C900 1.588(17) .
C174 C903 1.368(18) .
C176 C918 1.70(2) .
C177 C915 1.468(16) .
C179 C855 1.12(3) .
C011 C015 1.48(2) .
C012 C016 1.28(2) .
C012 C015 1.43(2) .
C013 C018 1.41(2) .
C013 C457 1.62(2) .
C013 C020 1.62(2) .
C014 C999 1.415(17) .
C019 C877 1.33(3) .
C902 C903 1.311(19) .
C918 C917 1.436(19) .
C876 C877 1.48(2) .
C877 C977 1.551(18) .
C2F C1F 1.447(15) .
C905 C449 1.53(2) .
C446 C447 1.63(2) .
C450 C449 1.71(3) .
C449 C775 1.54(2) .
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
C135 N14 N19 C149 176.4(10) . . . .
C13 N25 N29 C31 9.8(17) . . . .
N29 N25 C13 C32 178.1(11) . . . .
N29 N25 C13 C27 -10.4(16) . . . .
C47 N5 C18 C49 -2.8(15) . . . .
C47 N5 C18 C74 176.5(10) . . . .
C59 N7 C20 C90 179.6(14) . . . .
C59 N7 C20 C36 -13.7(18) . . . .
N25 C13 C27 C54 11.5(14) . . . .
C32 C13 C27 C54 -177.8(10) . . . .
C33 N806 C28 O18 8.0(19) . . . .
C33 N806 C28 C002 -169.3(9) . . . .
C46 C21 C29 C4 3.5(18) . . . .
C33 C4 C29 C21 -2.1(15) . . . .
N25 N29 C31 C54 -9.9(14) . . . .
N25 N29 C31 C42 172.6(9) . . . .
C177 N605 C32 C66 4.3(16) . . . .
C177 N605 C32 C13 179.6(11) . . . .
N25 C13 C32 N605 -171.9(8) . . . .
C27 C13 C32 N605 17.5(15) . . . .
N25 C13 C32 C66 3.3(16) . . . .
C27 C13 C32 C66 -167.3(9) . . . .
C46 N807 C33 C4 1.0(16) . . . .
C46 N807 C33 N806 179.9(7) . . . .
C29 C4 C33 N807 -0.3(15) . . . .
C29 C4 C33 N806 -179.2(8) . . . .
C28 N806 C33 N807 174.7(11) . . . .
C28 N806 C33 C4 -6.3(16) . . . .
C164 N26 C34 C145 -6(2) . . . .
C164 N26 C34 C888 176.8(10) . . . .
C90 C20 C36 C71 179.1(14) . . . .
N7 C20 C36 C71 12.9(17) . . . .
C90 C20 C36 C67 -8.4(18) . . . .
N7 C20 C36 C67 -174.6(9) . . . .
C98 N12 C40 C43 -10.2(16) . . . .
C98 N12 C40 C87 -178.6(9) . . . .
C44 N802 C42 C69 2.7(15) . . . .
C44 N802 C42 C31 -179.2(9) . . . .
N29 C31 C42 N802 168.1(8) . . . .
C54 C31 C42 N802 -9.3(14) . . . .
N29 C31 C42 C69 -13.8(15) . . . .
C54 C31 C42 C69 168.8(9) . . . .
N12 C40 C43 C73 -169.5(9) . . . .
C87 C40 C43 C73 -0.9(17) . . . .
N12 C40 C43 C129 14.0(18) . . . .
C87 C40 C43 C129 -177.4(10) . . . .
C42 N802 C44 C65 -6.2(17) . . . .
C42 N802 C44 C135 -175.2(9) . . . .
C33 N807 C46 N508 176.5(9) . . . .
C33 N807 C46 C21 0.4(15) . . . .
C150 N508 C46 N807 -177.8(9) . . . .
C150 N508 C46 C21 -1.7(17) . . . .
C29 C21 C46 N807 -2.6(16) . . . .
C29 C21 C46 N508 -178.2(11) . . . .
C18 N5 C47 C19 -2.7(15) . . . .
C18 N5 C47 C51 174.8(9) . . . .
C111 C19 C47 N5 -179.8(10) . . . .
C55 C19 C47 N5 4.6(15) . . . .
C111 C19 C47 C51 2.8(16) . . . .
C55 C19 C47 C51 -172.8(10) . . . .
C002 N600 C48 C75 4.2(16) . . . .
C002 N600 C48 N601 176.2(7) . . . .
C64 N601 C48 C75 -8.2(16) . . . .
C64 N601 C48 N600 179.8(8) . . . .
N5 C18 C49 C55 6.3(16) . . . .
C74 C18 C49 C55 -173.0(11) . . . .
C120 O22 C50 C855 176.9(11) . . . .
C004 N910 C51 C100 7.2(17) . . . .
C004 N910 C51 C47 -175.2(11) . . . .
N5 C47 C51 N910 -1.9(16) . . . .
C19 C47 C51 N910 175.5(10) . . . .
N5 C47 C51 C100 175.8(11) . . . .
C19 C47 C51 C100 -6.8(17) . . . .
N26 C34 C888 C86 -178.2(10) . . . .
C145 C34 C888 C86 4(2) . . . .
C13 C27 C54 C31 -12.7(15) . . . .
N29 C31 C54 C27 12.0(15) . . . .
C42 C31 C54 C27 -170.6(10) . . . .
C18 C49 C55 C19 -4.2(17) . . . .
C18 C49 C55 O23 177.7(8) . . . .
C111 C19 C55 C49 -176.5(12) . . . .
C47 C19 C55 C49 -1.0(17) . . . .
C111 C19 C55 O23 1.8(16) . . . .
C47 C19 C55 O23 177.3(8) . . . .
C132 O23 C55 C49 15.5(16) . . . .
C132 O23 C55 C19 -162.7(9) . . . .
C91 N30 C57 N15 177.2(7) . . . .
C91 N30 C57 C82 1.0(18) . . . .
C915 N15 C57 N30 164.7(12) . . . .
C915 N15 C57 C82 -18.5(17) . . . .
C20 N7 C59 C22 10(2) . . . .
C20 N7 C59 C004 177.6(9) . . . .
C71 C22 C59 N7 -5(2) . . . .
C71 C22 C59 C004 -174.0(9) . . . .
C66 C45 C60 C177 -6.8(18) . . . .
C154 N8 C63 C30 -0.1(17) . . . .
C154 N8 C63 C81 178.1(9) . . . .
C120 C30 C63 N8 0.6(16) . . . .
C120 C30 C63 C81 -177.7(9) . . . .
C48 N601 C64 C158 4.6(18) . . . .
C48 N601 C64 N602 180.0(8) . . . .
C81 N602 C64 N601 -162.4(9) . . . .
C81 N602 C64 C158 13.4(19) . . . .
N802 C44 C65 C83 10.3(17) . . . .
C135 C44 C65 C83 179.4(10) . . . .
C60 C45 C66 C32 5.9(18) . . . .
N605 C32 C66 C45 -4.8(16) . . . .
C13 C32 C66 C45 -179.8(12) . . . .
C71 C36 C67 C116 -175.3(17) . . . .
C20 C36 C67 C116 13(2) . . . .
N802 C42 C69 C83 -4.5(17) . . . .
C31 C42 C69 C83 177.6(11) . . . .
C20 C36 C71 C22 -7.5(18) . . . .
C67 C36 C71 C22 -178.6(9) . . . .
C20 C36 C71 O20 174.5(9) . . . .
C67 C36 C71 O20 3.4(19) . . . .
C59 C22 C71 C36 3.0(16) . . . .
C59 C22 C71 O20 -179.1(9) . . . .
C109 O20 C71 C36 -174.1(10) . . . .
C109 O20 C71 C22 7.9(15) . . . .
C40 C43 C73 C130 2.9(17) . . . .
C129 C43 C73 C130 179.2(11) . . . .
C97 N1 C74 O24 -8.3(17) . . . .
C97 N1 C74 C18 174.6(9) . . . .
N5 C18 C74 O24 173.9(9) . . . .
C49 C18 C74 O24 -6.8(16) . . . .
N5 C18 C74 N1 -8.8(14) . . . .
C49 C18 C74 N1 170.5(9) . . . .
N600 C48 C75 C139 -4(2) . . . .
N601 C48 C75 C139 -174.5(9) . . . .
N600 C48 C75 C102 -179.5(9) . . . .
N601 C48 C75 C102 10(2) . . . .
C900 N912 C78 C142 -13.2(19) . . . .
C900 N912 C78 C89 169.0(12) . . . .
C64 N602 C81 O35 0(2) . . . .
C64 N602 C81 C63 176.3(10) . . . .
N8 C63 C81 O35 176.0(11) . . . .
C30 C63 C81 O35 -5.4(16) . . . .
N8 C63 C81 N602 -0.6(14) . . . .
C30 C63 C81 N602 178.0(8) . . . .
N30 C57 C82 C123 -2.5(18) . . . .
N15 C57 C82 C123 -178.6(9) . . . .
C42 C69 C83 C65 9.0(19) . . . .
C44 C65 C83 C69 -11.5(17) . . . .
C91 N11 C84 C88 4.5(18) . . . .
C91 N11 C84 C104 -179.3(8) . . . .
C34 C888 C86 C128 -4.3(18) . . . .
C34 C888 C86 C149 176.3(10) . . . .
O25 N503 C87 C96 170.1(9) . . . .
O502 N503 C87 C96 -8.9(16) . . . .
O25 N503 C87 C40 -6.4(18) . . . .
O502 N503 C87 C40 174.6(10) . . . .
N12 C40 C87 C96 169.0(11) . . . .
C43 C40 C87 C96 -0.6(18) . . . .
N12 C40 C87 N503 -15.2(17) . . . .
C43 C40 C87 N503 175.3(11) . . . .
N11 C84 C88 C017 -3(2) . . . .
C104 C84 C88 C017 -178.8(10) . . . .
C142 C78 C89 C97 3.5(18) . . . .
N912 C78 C89 C97 -178.6(9) . . . .
C142 C78 C89 F1 -178.1(10) . . . .
N912 C78 C89 F1 -0.2(15) . . . .
N7 C20 C90 C105 172.8(9) . . . .
C36 C20 C90 C105 6(2) . . . .
N7 C20 C90 N23 -18(2) . . . .
C36 C20 C90 N23 175.9(9) . . . .
C162 N23 C90 C20 -172.0(14) . . . .
C162 N23 C90 C105 -1.4(18) . . . .
C84 N11 C91 N30 179.4(8) . . . .
C84 N11 C91 C146 -2.9(15) . . . .
C57 N30 C91 N11 -179.3(10) . . . .
C57 N30 C91 C146 2.9(15) . . . .
C157 O506 C92 C119 178.3(8) . . . .
N503 C87 C96 C130 -176.2(11) . . . .
C40 C87 C96 C130 0.1(18) . . . .
C74 N1 C97 C89 176.6(9) . . . .
C74 N1 C97 C115 3.2(18) . . . .
C78 C89 C97 N1 179.8(10) . . . .
F1 C89 C97 N1 1.4(13) . . . .
C78 C89 C97 C115 -6.1(17) . . . .
F1 C89 C97 C115 175.6(10) . . . .
C40 N12 C98 C68 1.1(16) . . . .
C40 N12 C98 C162 -179.2(8) . . . .
C129 C68 C98 N12 3.0(18) . . . .
C129 C68 C98 C162 -176.6(9) . . . .
N910 C51 C100 C72 -176.7(8) . . . .
C47 C51 C100 C72 5.7(17) . . . .
C111 C72 C100 C51 -0.7(15) . . . .
C007 N777 C101 C998 9.0(19) . . . .
C007 N777 C101 C141 -172.8(10) . . . .
C48 C75 C102 C158 -6.8(17) . . . .
C139 C75 C102 C158 177.5(11) . . . .
C106 O19 C103 C62 177.7(10) . . . .
C901 C62 C103 O19 65.7(15) . . . .
C444 C62 C103 O19 -57.9(15) . . . .
C143 N914 C104 O30 2(2) . . . .
C143 N914 C104 C84 175.7(11) . . . .
N11 C84 C104 O30 -172.4(8) . . . .
C88 C84 C104 O30 4.3(16) . . . .
N11 C84 C104 N914 12.8(13) . . . .
C88 C84 C104 N914 -170.5(10) . . . .
C20 C90 C105 C116 -6(2) . . . .
N23 C90 C105 C116 -175.8(10) . . . .
C103 O19 C106 C126 -171.6(12) . . . .
C103 O19 C106 C56 15.4(16) . . . .
C173 C56 C106 C126 2.7(17) . . . .
C173 C56 C106 O19 175.1(9) . . . .
C128 O40 C108 C918 -176.6(11) . . . .
C71 O20 C109 C94 173.2(9) . . . .
C133 C94 C109 O20 -62.8(14) . . . .
C175 C94 C109 O20 176.1(12) . . . .
C154 N603 C110 N805 178.9(9) . . . .
C154 N603 C110 C52 -0.7(18) . . . .
C920 N805 C110 N603 167.8(14) . . . .
C920 N805 C110 C52 -13(2) . . . .
C137 C52 C110 N603 4.0(18) . . . .
C137 C52 C110 N805 -175.6(12) . . . .
C55 C19 C111 C72 177.8(9) . . . .
C47 C19 C111 C72 2.3(17) . . . .
C100 C72 C111 C19 -3.3(15) . . . .
C017 O801 C113 C014 170.7(9) . . . .
N1 C97 C115 C124 -178.2(10) . . . .
C89 C97 C115 C124 8.3(18) . . . .
C36 C67 C116 C105 -14(3) . . . .
C90 C105 C116 C67 10(2) . . . .
O506 C92 C119 C99 -67.8(13) . . . .
O506 C92 C119 C138 168.9(8) . . . .
C154 C95 C120 O22 178.3(9) . . . .
C137 C95 C120 O22 -0.2(18) . . . .
C154 C95 C120 C30 -1.1(18) . . . .
C137 C95 C120 C30 -179.6(11) . . . .
C50 O22 C120 C95 175.4(10) . . . .
C50 O22 C120 C30 -5.1(16) . . . .
C63 C30 C120 C95 0.0(16) . . . .
C63 C30 C120 O22 -179.4(9) . . . .
C57 C82 C123 C146 -0.2(17) . . . .
C97 C115 C124 C142 -8.0(17) . . . .
O19 C106 C126 C165 179.9(9) . . . .
C56 C106 C126 C165 -7(2) . . . .
O19 C106 C126 C159 6(2) . . . .
C56 C106 C126 C159 178.5(11) . . . .
C145 C114 C128 O40 -176.1(10) . . . .
C145 C114 C128 C86 -4(2) . . . .
C108 O40 C128 C114 -8.0(17) . . . .
C108 O40 C128 C86 178.9(13) . . . .
C888 C86 C128 C114 4(2) . . . .
C149 C86 C128 C114 -176.6(12) . . . .
C888 C86 C128 O40 176.6(9) . . . .
C149 C86 C128 O40 -4(2) . . . .
C020 O504 C129 C68 18.3(17) . . . .
C020 O504 C129 C43 -166.0(10) . . . .
C98 C68 C129 O504 176.4(11) . . . .
C98 C68 C129 C43 1.0(16) . . . .
C40 C43 C129 O504 175.4(10) . . . .
C73 C43 C129 O504 -1.1(16) . . . .
C40 C43 C129 C68 -8.7(17) . . . .
C73 C43 C129 C68 174.8(10) . . . .
C43 C73 C130 C96 -3.5(19) . . . .
C87 C96 C130 C73 2.0(18) . . . .
C141 N505 C131 C37 -6.7(19) . . . .
C141 N505 C131 C140 171.6(10) . . . .
C157 C37 C131 N505 3(2) . . . .
C157 C37 C131 C140 -175.2(12) . . . .
C55 O23 C132 C118 72.1(11) . . . .
C58 C118 C132 O23 47.2(13) . . . .
C80 C118 C132 O23 169.3(8) . . . .
N19 N14 C135 O803 -5(2) . . . .
N19 N14 C135 C44 -175.3(8) . . . .
N802 C44 C135 O803 -179.1(13) . . . .
C65 C44 C135 O803 10.9(19) . . . .
N802 C44 C135 N14 -8.6(15) . . . .
C65 C44 C135 N14 -178.6(9) . . . .
C110 C52 C137 C95 -7.5(19) . . . .
C120 C95 C137 C52 -174.1(12) . . . .
C154 C95 C137 C52 7.3(17) . . . .
C180 O28 C139 C61 5.9(17) . . . .
C180 O28 C139 C75 -171.5(10) . . . .
C002 C61 C139 O28 179.6(11) . . . .
C002 C61 C139 C75 -3.1(17) . . . .
C48 C75 C139 O28 -179.5(11) . . . .
C102 C75 C139 O28 -3.9(19) . . . .
C48 C75 C139 C61 3(2) . . . .
C102 C75 C139 C61 178.7(10) . . . .
C161 N923 C140 O508 -1.8(19) . . . .
C161 N923 C140 C131 178.2(11) . . . .
N505 C131 C140 O508 162.9(11) . . . .
C37 C131 C140 O508 -18.4(17) . . . .
N505 C131 C140 N923 -17.1(16) . . . .
C37 C131 C140 N923 161.6(10) . . . .
C131 N505 C141 C163 5.8(18) . . . .
C131 N505 C141 C101 -177.8(9) . . . .
C998 C101 C141 N505 178.2(12) . . . .
N777 C101 C141 N505 -0.2(15) . . . .
C998 C101 C141 C163 -5.4(18) . . . .
N777 C101 C141 C163 176.2(9) . . . .
C89 C78 C142 C124 -3.3(19) . . . .
N912 C78 C142 C124 178.8(9) . . . .
C115 C124 C142 C78 5.3(17) . . . .
C165 N913 C143 N914 179.8(11) . . . .
C165 N913 C143 C112 -0.5(19) . . . .
C104 N914 C143 N913 178.5(10) . . . .
C104 N914 C143 C112 -1(2) . . . .
C159 C112 C143 N913 3.4(19) . . . .
C159 C112 C143 N914 -176.9(12) . . . .
O744 N744 C144 C174 -11(2) . . . .
O765 N744 C144 C174 168.1(14) . . . .
O744 N744 C144 C155 172.8(15) . . . .
O765 N744 C144 C155 -8(2) . . . .
N26 C34 C145 C114 178.9(11) . . . .
C888 C34 C145 C114 -4(2) . . . .
N26 C34 C145 C006 5(2) . . . .
C888 C34 C145 C006 -177.8(11) . . . .
C128 C114 C145 C34 3(2) . . . .
C128 C114 C145 C006 177.4(11) . . . .
N11 C91 C146 C017 0.4(16) . . . .
N30 C91 C146 C017 178.0(9) . . . .
N11 C91 C146 C123 177.1(10) . . . .
N30 C91 C146 C123 -5.3(17) . . . .
C82 C123 C146 C91 3.8(19) . . . .
C82 C123 C146 C017 179.7(11) . . . .
C153 N809 C147 C016 0.6(18) . . . .
C153 N809 C147 C150 176.1(10) . . . .
C006 O448 C148 C446 161.4(13) . . . .
N14 N19 C149 O36 0(2) . . . .
N14 N19 C149 C86 174.7(9) . . . .
C128 C86 C149 O36 -179.7(16) . . . .
C888 C86 C149 O36 0(2) . . . .
C128 C86 C149 N19 6(2) . . . .
C888 C86 C149 N19 -174.7(10) . . . .
C46 N508 C150 O510 -1.5(18) . . . .
C46 N508 C150 C147 177.0(10) . . . .
N809 C147 C150 O510 167.6(10) . . . .
C016 C147 C150 O510 -16.4(18) . . . .
N809 C147 C150 N508 -11.1(15) . . . .
C016 C147 C150 N508 164.9(12) . . . .
O4F C4F C3F O3F 57.7(14) . . . .
C5F C4F C3F O3F -177.5(11) . . . .
O4F C4F C3F C2F -178.3(11) . . . .
C5F C4F C3F C2F -53.5(15) . . . .
C168 C122 C152 O904 179.6(11) . . . .
C168 C122 C152 C136 -5(2) . . . .
C905 O904 C152 C122 9(2) . . . .
C905 O904 C152 C136 -166.5(15) . . . .
C902 C136 C152 C122 176.2(14) . . . .
C155 C136 C152 C122 2(2) . . . .
C902 C136 C152 O904 -8(2) . . . .
C155 C136 C152 O904 177.3(10) . . . .
C147 N809 C153 C015 2.8(18) . . . .
C147 N809 C153 C161 178.5(9) . . . .
C63 N8 C154 N603 -176.9(9) . . . .
C63 N8 C154 C95 -1.0(16) . . . .
C110 N603 C154 N8 176.8(11) . . . .
C110 N603 C154 C95 1.0(18) . . . .
C120 C95 C154 N8 1.7(16) . . . .
C137 C95 C154 N8 -179.6(10) . . . .
C120 C95 C154 N603 177.4(11) . . . .
C137 C95 C154 N603 -3.9(15) . . . .
C168 N28 C155 C144 179.7(12) . . . .
C168 N28 C155 C136 -5.7(19) . . . .
C174 C144 C155 N28 174.7(12) . . . .
N744 C144 C155 N28 -9.2(19) . . . .
C174 C144 C155 C136 -0.5(18) . . . .
N744 C144 C155 C136 175.6(10) . . . .
C152 C136 C155 N28 4(2) . . . .
C902 C136 C155 N28 -170.1(14) . . . .
C152 C136 C155 C144 179.4(13) . . . .
C902 C136 C155 C144 4.8(18) . . . .
C1F O1F C5F O5F 60.8(14) . . . .
C1F O1F C5F C6F -175.5(10) . . . .
C1F O1F C5F C4F -55.1(13) . . . .
O6F C6F C5F O5F 179.0(8) . . . .
O6F C6F C5F O1F 61.1(10) . . . .
O6F C6F C5F C4F -54.8(12) . . . .
O4F C4F C5F O5F 61.7(10) . . . .
C3F C4F C5F O5F -65.2(13) . . . .
O4F C4F C5F O1F 176.9(7) . . . .
C3F C4F C5F O1F 50.0(12) . . . .
O4F C4F C5F C6F -68.5(12) . . . .
C3F C4F C5F C6F 164.6(10) . . . .
C92 O506 C157 C163 178.9(9) . . . .
C92 O506 C157 C37 -0.3(17) . . . .
C131 C37 C157 O506 -179.8(9) . . . .
C131 C37 C157 C163 1(2) . . . .
N601 C64 C158 C102 -3(2) . . . .
N602 C64 C158 C102 -178.0(9) . . . .
C75 C102 C158 C64 3.6(18) . . . .
C143 C112 C159 C126 -4(2) . . . .
C106 C126 C159 C112 176.9(14) . . . .
C165 C126 C159 C112 2.6(19) . . . .
C015 C153 C161 C922 -6(2) . . . .
N809 C153 C161 C922 178.4(11) . . . .
C015 C153 C161 N923 167.4(14) . . . .
N809 C153 C161 N923 -8.2(15) . . . .
C140 N923 C161 C922 -4(2) . . . .
C140 N923 C161 C153 -176.5(10) . . . .
C90 N23 C162 O38 -6(2) . . . .
C90 N23 C162 C98 174.2(9) . . . .
N12 C98 C162 O38 173.5(10) . . . .
C68 C98 C162 O38 -6.8(17) . . . .
N12 C98 C162 N23 -6.6(14) . . . .
C68 C98 C162 N23 173.0(11) . . . .
O506 C157 C163 C141 179.4(9) . . . .
C37 C157 C163 C141 -1(2) . . . .
O506 C157 C163 C169 0.2(18) . . . .
C37 C157 C163 C169 179.5(13) . . . .
N505 C141 C163 C157 -2.4(18) . . . .
C101 C141 C163 C157 -178.6(11) . . . .
N505 C141 C163 C169 176.8(12) . . . .
C101 C141 C163 C169 0.6(17) . . . .
C34 N26 C164 C172 7.1(19) . . . .
C34 N26 C164 C920 179.3(10) . . . .
C173 N27 C165 C126 -3.8(19) . . . .
C173 N27 C165 N913 178.1(13) . . . .
C106 C126 C165 N27 8.0(18) . . . .
C159 C126 C165 N27 -177.2(11) . . . .
C106 C126 C165 N913 -174.2(13) . . . .
C159 C126 C165 N913 0.7(19) . . . .
C143 N913 C165 N27 176.3(10) . . . .
C143 N913 C165 C126 -2(2) . . . .
C155 N28 C168 C122 1(2) . . . .
C155 N28 C168 C007 -179.0(11) . . . .
C152 C122 C168 N28 4.1(19) . . . .
C152 C122 C168 C007 -175.8(11) . . . .
C998 C134 C169 C163 -9.3(19) . . . .
C157 C163 C169 C134 -174.1(10) . . . .
C141 C163 C169 C134 6.7(19) . . . .
N26 C164 C172 C006 -7(2) . . . .
C920 C164 C172 C006 -178.8(11) . . . .
C165 N27 C173 C56 -1(2) . . . .
C165 N27 C173 C900 176.0(10) . . . .
C106 C56 C173 N27 2.0(19) . . . .
C106 C56 C173 C900 -175.4(10) . . . .
C155 C144 C174 C903 -6(2) . . . .
N744 C144 C174 C903 177.9(13) . . . .
C32 N605 C177 C60 -5.2(19) . . . .
C32 N605 C177 C915 -179.5(10) . . . .
C45 C60 C177 N605 7(2) . . . .
C45 C60 C177 C915 -178.9(12) . . . .
C139 O28 C180 C160 -178.2(10) . . . .
C107 C160 C180 O28 70.9(14) . . . .
C178 C160 C180 O28 -53.7(13) . . . .
C48 N600 C002 C61 -4.8(15) . . . .
C48 N600 C002 C28 176.1(8) . . . .
C139 C61 C002 N600 4.4(18) . . . .
C139 C61 C002 C28 -176.5(8) . . . .
O18 C28 C002 N600 167.5(9) . . . .
N806 C28 C002 N600 -15.0(13) . . . .
O18 C28 C002 C61 -11.7(16) . . . .
N806 C28 C002 C61 165.8(10) . . . .
C51 N910 C004 O800 2(2) . . . .
C51 N910 C004 C59 170.7(9) . . . .
N7 C59 C004 O800 160.1(16) . . . .
C22 C59 C004 O800 -29.9(18) . . . .
N7 C59 C004 N910 -8.8(18) . . . .
C22 C59 C004 N910 161.1(9) . . . .
C148 O448 C006 C145 -167.4(12) . . . .
C148 O448 C006 C172 14(2) . . . .
C34 C145 C006 O448 177.1(14) . . . .
C114 C145 C006 O448 3.0(19) . . . .
C34 C145 C006 C172 -4(2) . . . .
C114 C145 C006 C172 -178.2(11) . . . .
C164 C172 C006 O448 -176.4(15) . . . .
C164 C172 C006 C145 5(2) . . . .
C101 N777 C007 O906 -14(2) . . . .
C101 N777 C007 C168 169.4(9) . . . .
N28 C168 C007 O906 167.9(15) . . . .
C122 C168 C007 O906 -12(2) . . . .
N28 C168 C007 N777 -15.2(16) . . . .
C122 C168 C007 N777 164.7(10) . . . .
C922 C923 C011 C015 10(3) . . . .
C876 O722 C012 C016 8(3) . . . .
C876 O722 C012 C015 180.0(13) . . . .
O801 C113 C014 C999 -59.9(13) . . . .
O801 C113 C014 C171 -178.3(9) . . . .
C161 C153 C015 C011 5(2) . . . .
N809 C153 C015 C011 -179.6(11) . . . .
C161 C153 C015 C012 -176.3(12) . . . .
N809 C153 C015 C012 -1(2) . . . .
C923 C011 C015 C153 -7(2) . . . .
C923 C011 C015 C012 175.5(16) . . . .
C016 C012 C015 C153 -4(2) . . . .
O722 C012 C015 C153 -176.7(14) . . . .
C016 C012 C015 C011 174.1(16) . . . .
O722 C012 C015 C011 1(2) . . . .
O722 C012 C016 C147 178.6(14) . . . .
C015 C012 C016 C147 7(3) . . . .
N809 C147 C016 C012 -6(3) . . . .
C150 C147 C016 C012 178.8(13) . . . .
C84 C88 C017 O801 -178.8(10) . . . .
C84 C88 C017 C146 0(2) . . . .
C113 O801 C017 C88 -2.8(17) . . . .
C113 O801 C017 C146 178.5(9) . . . .
C91 C146 C017 C88 1.4(19) . . . .
C123 C146 C017 C88 -174.8(14) . . . .
C91 C146 C017 O801 -179.9(9) . . . .
C123 C146 C017 O801 3.8(17) . . . .
C129 O504 C020 C013 173.5(10) . . . .
C018 C013 C020 O504 -172.0(12) . . . .
C457 C013 C020 O504 73.1(14) . . . .
C152 C136 C902 C903 -176.9(17) . . . .
C155 C136 C902 C903 -3(2) . . . .
N777 C101 C998 C134 -179.0(9) . . . .
C141 C101 C998 C134 3.0(18) . . . .
C169 C134 C998 C101 4.3(18) . . . .
C57 N15 C915 O916 6(2) . . . .
C57 N15 C915 C177 -175.4(10) . . . .
N605 C177 C915 O916 165.9(15) . . . .
C60 C177 C915 O916 -9(2) . . . .
N605 C177 C915 N15 -12.2(19) . . . .
C60 C177 C915 N15 173.2(11) . . . .
O40 C108 C918 C917 64.2(18) . . . .
O40 C108 C918 C176 -166.5(12) . . . .
C012 O722 C876 C877 -179.4(15) . . . .
C136 C902 C903 C174 -4(3) . . . .
C144 C174 C903 C902 9(3) . . . .
O722 C876 C877 C019 174(2) . . . .
O722 C876 C877 C977 -59(3) . . . .
C110 N805 C920 O804 7(3) . . . .
C110 N805 C920 C164 175.6(12) . . . .
N26 C164 C920 O804 177.5(10) . . . .
C172 C164 C920 O804 -9.7(19) . . . .
N26 C164 C920 N805 7.6(17) . . . .
C172 C164 C920 N805 -179.6(14) . . . .
O3F C3F C2F O2F 53.5(12) . . . .
C4F C3F C2F O2F -72.8(13) . . . .
O3F C3F C2F C1F -176.8(10) . . . .
C4F C3F C2F C1F 56.9(15) . . . .
C152 O904 C905 C449 174.5(13) . . . .
C78 N912 C900 O15 6(3) . . . .
C78 N912 C900 C173 -173.1(9) . . . .
N27 C173 C900 O15 -179.9(17) . . . .
C56 C173 C900 O15 -2(2) . . . .
N27 C173 C900 N912 -0.8(18) . . . .
C56 C173 C900 N912 176.9(10) . . . .
C011 C923 C922 C161 -11(3) . . . .
C153 C161 C922 C923 8(2) . . . .
N923 C161 C922 C923 -164.6(17) . . . .
O2F C2F C1F O1F 69.0(15) . . . .
C3F C2F C1F O1F -55.4(15) . . . .
C5F O1F C1F C2F 56.9(16) . . . .
O448 C148 C446 C125 -71(2) . . . .
O448 C148 C446 C447 50.6(17) . . . .
O904 C905 C449 C775 66(2) . . . .
O904 C905 C449 C450 -35(2) . . . .
O22 C50 C855 C179 60(4) . . . .
O22 C50 C855 C77 173.5(10) . . . .
