#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:50:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180318 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/32/7153257.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_7153257
loop_
_publ_author_name
'McInnes, Fiona J.'
'Anthony, Nahoum G.'
'Kennedy, Alan R.'
'Wheate, Nial J.'
_publ_section_title
;
 Solid state stabilisation of the orally delivered drugs atenolol,
 glibenclamide, memantine and paracetamol through their complexation with
 cucurbit[7]uril.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              765
_journal_page_last               773
_journal_paper_doi               10.1039/b918372h
_journal_volume                  8
_journal_year                    2010
_chemical_formula_sum            'C54 H84.14 Cl N29 O24.07'
_chemical_formula_weight         1560.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.735(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.273(10)
_cell_length_b                   17.264(9)
_cell_length_c                   38.427(19)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.47
_cell_volume                     13818(12)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker Apex2'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 2004'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Rigaku Saturn 724+ detector on Crystal Logics diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Si double crystal'
_diffrn_radiation_source         'DIAMOND beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            96875
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6566
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2070
_refine_ls_number_reflns         20850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1410P)²+20.8404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                13159
_reflns_number_total             20850
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b918372h.txt
_cod_data_source_block           ssi0191
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7153257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.4284(2) -0.5012(2) 0.10414(9) 0.0506(8) Uani 0.50 1 d P
Cl2 Cl 0.30600(15) -0.00726(17) 0.32450(8) 0.0469(7) Uani 0.50 1 d P
Cl3 Cl -0.0009(2) -0.2155(3) -0.00230(10) 0.0735(11) Uani 0.50 1 d P
Cl4 Cl 0.5295(2) -0.0278(3) 0.32872(16) 0.1019(17) Uani 0.50 1 d P
O1 O 0.44957(18) 0.2058(2) 0.07297(9) 0.0354(9) Uani 1 1 d .
O2 O 0.17862(19) 0.2482(2) 0.10754(9) 0.0377(9) Uani 1 1 d .
O3 O 0.50062(18) 0.1658(2) 0.17070(9) 0.0372(9) Uani 1 1 d .
O4 O 0.2281(2) 0.2380(2) 0.19561(10) 0.0410(10) Uani 1 1 d .
O5 O 0.53698(19) -0.0053(2) 0.23025(10) 0.0415(10) Uani 1 1 d .
O6 O 0.2446(2) 0.0242(2) 0.22481(11) 0.0459(10) Uani 1 1 d .
O7 O 0.50636(19) -0.2073(2) 0.18860(11) 0.0436(10) Uani 1 1 d .
O8 O 0.2181(2) -0.1997(3) 0.19216(12) 0.0536(12) Uani 1 1 d .
O9 O 0.4461(2) -0.2673(2) 0.08962(12) 0.0490(11) Uani 1 1 d .
O10 O 0.1648(2) -0.2951(3) 0.10548(11) 0.0508(11) Uani 1 1 d .
O11 O 0.4006(2) -0.1628(2) 0.00940(11) 0.0443(10) Uani 1 1 d .
O12 O 0.12260(18) -0.1814(2) 0.03472(9) 0.0357(9) Uani 1 1 d .
O13 O 0.40035(19) 0.0611(2) 0.00026(9) 0.0365(9) Uani 1 1 d .
O14 O 0.13961(18) 0.0535(2) 0.04572(9) 0.0364(9) Uani 1 1 d .
O15 O 0.17320(18) -0.1181(2) -0.25188(9) 0.0371(9) Uani 1 1 d .
O16 O 0.27363(18) -0.1731(2) -0.09184(9) 0.0358(9) Uani 1 1 d .
O17 O 0.00717(18) -0.1391(2) -0.23025(9) 0.0394(9) Uani 1 1 d .
O18 O 0.11280(17) -0.2322(2) -0.07305(9) 0.0344(9) Uani 1 1 d .
O19 O -0.09149(17) 0.0028(2) -0.20293(9) 0.0351(9) Uani 1 1 d .
O20 O 0.02321(17) -0.0910(2) -0.04615(9) 0.0335(9) Uani 1 1 d .
O21 O -0.05815(17) 0.2275(2) -0.18708(9) 0.0354(9) Uani 1 1 d .
O22 O 0.09565(18) 0.1369(2) -0.04157(9) 0.0363(9) Uani 1 1 d .
O23 O 0.08585(19) 0.3385(2) -0.19357(10) 0.0408(10) Uani 1 1 d .
O24 O 0.22471(18) 0.2967(2) -0.03769(9) 0.0356(9) Uani 1 1 d .
O25 O 0.22235(19) 0.2707(2) -0.22097(10) 0.0439(10) Uani 1 1 d .
O26 O 0.35531(18) 0.2327(2) -0.06519(9) 0.0373(9) Uani 1 1 d .
O27 O 0.2715(2) 0.0653(2) -0.24953(10) 0.0452(10) Uani 1 1 d .
O28 O 0.36752(19) 0.0211(2) -0.08862(9) 0.0389(9) Uani 1 1 d .
O1W O 0.0589(6) -0.4370(5) 0.0677(4) 0.075(4) Uani 0.50 1 d P
O2W O 0.6494(3) -0.5022(4) 0.19441(15) 0.0474(16) Uani 0.67 1 d P
O3W O 0.2302(7) -0.5139(7) 0.0969(3) 0.057(3) Uiso 0.40 1 d P
O4W O 0.4507(3) -0.4827(3) 0.22637(14) 0.0789(17) Uani 1 1 d .
O5W O 0.1901(4) -0.4708(4) -0.03899(18) 0.049(2) Uani 0.60 1 d P
O7W O 0.4114(6) -0.4908(7) -0.0365(3) 0.057(3) Uiso 0.40 1 d P
O8W O 0.2897(7) -0.4155(8) -0.0902(4) 0.031(3) Uiso 0.25 1 d P
O9W O 0.5180(13) -0.284(2) 0.0395(9) 0.086(10) Uani 0.50 1 d P
O10W O 0.1119(10) -0.3854(11) -0.0461(5) 0.052(5) Uiso 0.25 1 d P
O11W O 0.1734(6) -0.0349(9) 0.2769(3) 0.061(4) Uani 0.50 1 d P
O12W O 0.0012(5) 0.4328(6) 0.0984(3) 0.032(2) Uiso 0.33 1 d P
O13W O 0.1286(4) 0.3491(5) 0.1627(3) 0.044(2) Uani 0.50 1 d P
O14W O 0.5313(3) 0.3365(3) 0.21974(13) 0.0735(15) Uani 1 1 d .
O15W O 0.5134(2) 0.4691(3) 0.17619(13) 0.0647(13) Uani 1 1 d .
O16W O 0.6637(3) 0.3223(3) 0.22520(13) 0.0708(14) Uani 1 1 d .
O17W O 0.5077(8) 0.3196(10) 0.0329(4) 0.043(4) Uiso 0.25 1 d P
O18W O 0.7829(8) -0.0726(8) 0.3541(4) 0.035(4) Uiso 0.25 1 d P
O19W O 0.7636(5) -0.0778(6) 0.3351(3) 0.039(2) Uiso 0.40 1 d P
O20W O 0.6276(4) -0.0595(5) 0.2964(2) 0.044(2) Uani 0.50 1 d P
O21W O 0.50890(18) -0.0814(2) 0.04413(10) 0.0401(9) Uani 1 1 d .
O22W O 0.2292(12) -0.4306(13) -0.0565(6) 0.055(6) Uiso 0.20 1 d P
O23W O 0.1859(7) 0.4076(8) 0.0471(4) 0.055(4) Uiso 0.33 1 d P
O24W O 0.0604(4) 0.3492(4) 0.02928(17) 0.042(2) Uani 0.50 1 d P
O25W O 0.4458(10) -0.5666(10) -0.0853(5) 0.024(5) Uiso 0.25 1 d P
O26W O 0.1114(7) 0.3654(8) 0.1386(4) 0.054(4) Uiso 0.33 1 d P
O27W O 0.0701(6) 0.4012(7) 0.0988(3) 0.050(3) Uiso 0.33 1 d P
O28W O -0.0508(8) 0.4214(9) 0.1095(4) 0.040(4) Uiso 0.25 1 d P
O29W O 0.1868(5) -0.4866(5) 0.0981(2) 0.052(2) Uani 0.50 1 d P
O30W O 0.0837(9) -0.3705(9) -0.0387(4) 0.041(4) Uiso 0.25 1 d P
O31W O 0.2610(9) -0.5146(9) 0.0109(4) 0.041(4) Uiso 0.25 1 d P
O32W O 0.4065(8) -0.4428(10) -0.0505(4) 0.044(4) Uiso 0.25 1 d P
O33W O 0.3365(9) 0.5013(9) -0.0008(4) 0.044(4) Uiso 0.25 1 d P
O34W O -0.0432(8) 0.4521(9) 0.0043(4) 0.043(4) Uiso 0.25 1 d P
O35W O 0.4551(5) -0.5973(7) -0.0848(4) 0.069(4) Uani 0.50 1 d P
O36W O 0.6601(7) -0.0718(7) 0.3071(3) 0.034(3) Uiso 0.33 1 d P
O37W O 0.3883(7) 0.4278(8) 0.0274(4) 0.033(3) Uiso 0.25 1 d P
O38W O 0.1775(8) 0.4150(9) 0.0297(5) 0.036(4) Uiso 0.25 1 d P
O39W O 0.1771(8) -0.0034(8) 0.2788(5) 0.064(5) Uiso 0.50 1 d P
O40W O 0.5694(7) 0.2308(8) 0.0576(4) 0.036(3) Uiso 0.25 1 d P
O41W O 0.5262(15) -0.271(2) 0.0319(10) 0.092(11) Uani 0.50 1 d P
O42W O 0.4063(6) 0.4181(7) 0.0517(3) 0.040(3) Uiso 0.33 1 d P
O43W O -0.0340(11) 0.4219(12) -0.0216(6) 0.051(5) Uiso 0.20 1 d P
O44W O 0.5115(7) 0.3644(9) 0.0258(4) 0.055(3) Uiso 0.33 1 d P
O45W O 0.5537(9) 0.1644(11) 0.0530(5) 0.040(5) Uiso 0.20 1 d P
O46W O 0.2822(14) -0.4179(17) -0.0654(8) 0.052(7) Uiso 0.15 1 d P
O47W O 0.0845(12) -0.4384(14) 0.0878(6) 0.066(7) Uiso 0.25 1 d P
O48W O 0.6504(10) 0.2944(12) 0.0545(6) 0.052(5) Uiso 0.20 1 d P
O49W O 0.1777(10) -0.4408(12) -0.0499(5) 0.029(6) Uiso 0.20 1 d P
O50W O 0.2908(17) -0.5163(16) 0.0031(7) 0.070(8) Uiso 0.20 1 d P
O51W O 0.4594(9) -0.4767(10) 0.1106(4) 0.034(5) Uiso 0.25 1 d P
N1 N 0.3450(2) 0.2378(3) 0.04705(11) 0.0340(11) Uani 1 1 d .
N2 N 0.3844(2) 0.2788(3) 0.10187(11) 0.0353(11) Uani 1 1 d .
N3 N 0.2405(2) 0.2397(3) 0.06434(11) 0.0324(10) Uani 1 1 d .
N4 N 0.2782(2) 0.3061(3) 0.11373(12) 0.0349(11) Uani 1 1 d .
N5 N 0.4191(2) 0.2570(3) 0.16505(11) 0.0340(11) Uani 1 1 d .
N6 N 0.4431(2) 0.1881(3) 0.21450(11) 0.0331(11) Uani 1 1 d .
N7 N 0.3154(2) 0.2957(3) 0.17787(12) 0.0352(11) Uani 1 1 d .
N8 N 0.3331(2) 0.2102(3) 0.22212(11) 0.0376(11) Uani 1 1 d .
N9 N 0.4587(2) 0.0681(3) 0.24828(11) 0.0363(11) Uani 1 1 d .
N10 N 0.4502(2) -0.0600(3) 0.24818(12) 0.0378(11) Uani 1 1 d .
N11 N 0.3438(2) 0.0809(3) 0.24692(11) 0.0382(12) Uani 1 1 d .
N12 N 0.3353(2) -0.0485(3) 0.24642(13) 0.0408(12) Uani 1 1 d .
N13 N 0.4375(2) -0.1934(3) 0.22756(13) 0.0404(12) Uani 1 1 d .
N14 N 0.4137(2) -0.2788(3) 0.18408(13) 0.0422(12) Uani 1 1 d .
N15 N 0.3214(2) -0.1800(3) 0.22364(13) 0.0431(12) Uani 1 1 d .
N16 N 0.3005(2) -0.2834(3) 0.18849(13) 0.0432(12) Uani 1 1 d .
N17 N 0.3793(2) -0.3253(3) 0.12257(14) 0.0444(12) Uani 1 1 d .
N18 N 0.3489(2) -0.3234(3) 0.06378(13) 0.0413(12) Uani 1 1 d .
N19 N 0.2681(2) -0.3364(3) 0.12863(13) 0.0466(13) Uani 1 1 d .
N20 N 0.2367(2) -0.3296(3) 0.07011(13) 0.0427(12) Uani 1 1 d .
N21 N 0.3132(2) -0.2409(3) 0.01130(13) 0.0408(12) Uani 1 1 d .
N22 N 0.2965(2) -0.1243(3) -0.01337(11) 0.0347(11) Uani 1 1 d .
N23 N 0.2002(2) -0.2539(3) 0.01612(12) 0.0369(11) Uani 1 1 d .
N24 N 0.1889(2) -0.1299(3) -0.00014(11) 0.0327(11) Uani 1 1 d .
N25 N 0.2966(2) 0.0159(3) -0.01652(11) 0.0346(11) Uani 1 1 d .
N26 N 0.3118(2) 0.1360(3) 0.00381(11) 0.0341(11) Uani 1 1 d .
N27 N 0.1953(2) 0.0101(3) 0.00345(11) 0.0305(10) Uani 1 1 d .
N28 N 0.2107(2) 0.1314(3) 0.02379(11) 0.0340(11) Uani 1 1 d .
N29 N 0.2660(2) -0.1361(3) -0.20945(11) 0.0344(11) Uani 1 1 d .
N30 N 0.1804(2) -0.2088(3) -0.20689(11) 0.0335(11) Uani 1 1 d .
N31 N 0.3043(2) -0.1556(3) -0.14553(11) 0.0326(11) Uani 1 1 d .
N32 N 0.2208(2) -0.2327(3) -0.14335(11) 0.0310(10) Uani 1 1 d .
N33 N 0.0738(2) -0.2247(3) -0.19365(11) 0.0332(11) Uani 1 1 d .
N34 N -0.0200(2) -0.1936(3) -0.18025(11) 0.0326(11) Uani 1 1 d .
N35 N 0.1150(2) -0.2600(3) -0.13178(11) 0.0331(11) Uani 1 1 d .
N36 N 0.0216(2) -0.2303(3) -0.11779(11) 0.0303(10) Uani 1 1 d .
N37 N -0.0819(2) -0.0916(3) -0.15972(11) 0.0325(10) Uani 1 1 d .
N38 N -0.0980(2) 0.0295(3) -0.14489(11) 0.0320(10) Uani 1 1 d .
N39 N -0.0442(2) -0.1319(3) -0.09742(11) 0.0310(10) Uani 1 1 d .
N40 N -0.0384(2) -0.0058(2) -0.08531(11) 0.0287(10) Uani 1 1 d .
N41 N -0.0664(2) 0.1637(3) -0.13504(11) 0.0323(10) Uani 1 1 d .
N42 N -0.0186(2) 0.2785(3) -0.13149(11) 0.0331(11) Uani 1 1 d .
N43 N -0.0070(2) 0.1288(3) -0.07635(11) 0.0309(10) Uani 1 1 d .
N44 N 0.0464(2) 0.2416(3) -0.07406(11) 0.0304(10) Uani 1 1 d .
N45 N 0.0746(2) 0.3574(3) -0.13568(11) 0.0348(11) Uani 1 1 d .
N46 N 0.1683(2) 0.3826(3) -0.14979(11) 0.0349(11) Uani 1 1 d .
N47 N 0.1304(2) 0.3370(3) -0.07464(11) 0.0329(11) Uani 1 1 d .
N48 N 0.2231(2) 0.3734(3) -0.08713(11) 0.0340(11) Uani 1 1 d .
N49 N 0.2640(2) 0.3400(3) -0.17023(12) 0.0372(11) Uani 1 1 d .
N50 N 0.3196(2) 0.2402(3) -0.18477(11) 0.0344(11) Uani 1 1 d .
N51 N 0.3161(2) 0.3249(3) -0.10770(11) 0.0335(11) Uani 1 1 d .
N52 N 0.3718(2) 0.2252(3) -0.12271(11) 0.0327(11) Uani 1 1 d .
N53 N 0.3448(2) 0.1083(3) -0.19999(11) 0.0332(11) Uani 1 1 d .
N54 N 0.3289(2) -0.0180(3) -0.20748(11) 0.0344(11) Uani 1 1 d .
N55 N 0.3876(2) 0.0905(3) -0.13660(10) 0.0314(10) Uani 1 1 d .
N56 N 0.3639(2) -0.0355(3) -0.14334(11) 0.0336(11) Uani 1 1 d .
N59 N 0.4511(2) 0.0406(3) 0.07191(12) 0.0369(11) Uani 1 1 d .
H59D H 0.4259 0.0560 0.0510 0.055 Uiso 1 1 calc R
H59E H 0.4779 0.0022 0.0677 0.055 Uiso 1 1 calc R
H59F H 0.4748 0.0815 0.0823 0.055 Uiso 1 1 calc R
N62 N 0.0089(2) 0.1083(3) -0.21552(13) 0.0505(14) Uani 1 1 d .
H62D H -0.0156 0.0660 -0.2229 0.076 Uiso 1 1 calc R
H62E H 0.0184 0.1331 -0.2347 0.076 Uiso 1 1 calc R
H62F H -0.0131 0.1410 -0.2037 0.076 Uiso 1 1 calc R
C1 C 0.3982(3) 0.2379(3) 0.07386(13) 0.0307(13) Uani 1 1 d .
C2 C 0.2933(3) 0.2836(3) 0.05567(14) 0.0352(13) Uani 1 1 d .
H2 H 0.2779 0.3237 0.0371 0.042 Uiso 1 1 calc R
C3 C 0.3241(3) 0.3209(3) 0.09210(14) 0.0351(13) Uani 1 1 d .
H3 H 0.3315 0.3777 0.0897 0.042 Uiso 1 1 calc R
C4 C 0.2276(3) 0.2629(3) 0.09633(14) 0.0333(13) Uani 1 1 d .
C5 C 0.4322(3) 0.2952(3) 0.13358(13) 0.0352(13) Uani 1 1 d .
H5A H 0.4342 0.3518 0.1376 0.042 Uiso 1 1 calc R
H5B H 0.4748 0.2782 0.1298 0.042 Uiso 1 1 calc R
C6 C 0.2803(3) 0.3407(3) 0.14840(14) 0.0388(14) Uani 1 1 d .
H6A H 0.3004 0.3925 0.1488 0.047 Uiso 1 1 calc R
H6B H 0.2358 0.3480 0.1518 0.047 Uiso 1 1 calc R
C7 C 0.4586(3) 0.2007(3) 0.18233(13) 0.0335(13) Uani 1 1 d .
C8 C 0.3841(3) 0.2958(3) 0.18907(14) 0.0368(13) Uani 1 1 d .
H8 H 0.4010 0.3493 0.1952 0.044 Uiso 1 1 calc R
C9 C 0.3966(3) 0.2424(3) 0.22186(14) 0.0358(13) Uani 1 1 d .
H9 H 0.4136 0.2723 0.2441 0.043 Uiso 1 1 calc R
C10 C 0.2857(3) 0.2467(3) 0.19798(14) 0.0353(13) Uani 1 1 d .
C11 C 0.4841(3) 0.1440(3) 0.24273(14) 0.0370(13) Uani 1 1 d .
H11A H 0.5270 0.1378 0.2368 0.044 Uiso 1 1 calc R
H11B H 0.4897 0.1738 0.2652 0.044 Uiso 1 1 calc R
C12 C 0.3202(3) 0.1593(3) 0.24934(15) 0.0391(14) Uani 1 1 d .
H12A H 0.2732 0.1574 0.2479 0.047 Uiso 1 1 calc R
H12B H 0.3402 0.1811 0.2728 0.047 Uiso 1 1 calc R
C13 C 0.4870(3) 0.0006(3) 0.24105(13) 0.0340(13) Uani 1 1 d .
C14 C 0.4056(3) 0.0554(4) 0.26603(15) 0.0380(14) Uani 1 1 d .
H14 H 0.4152 0.0765 0.2908 0.046 Uiso 1 1 calc R
C15 C 0.3998(3) -0.0344(4) 0.26606(15) 0.0424(15) Uani 1 1 d .
H15 H 0.4063 -0.0554 0.2908 0.051 Uiso 1 1 calc R
C16 C 0.3016(3) 0.0185(4) 0.23788(15) 0.0410(15) Uani 1 1 d .
C17 C 0.4749(3) -0.1385(4) 0.25139(16) 0.0429(15) Uani 1 1 d .
H17A H 0.5192 -0.1381 0.2470 0.051 Uiso 1 1 calc R
H17B H 0.4773 -0.1564 0.2761 0.051 Uiso 1 1 calc R
C18 C 0.3040(3) -0.1228(4) 0.24781(17) 0.0453(15) Uani 1 1 d .
H18A H 0.2569 -0.1151 0.2420 0.054 Uiso 1 1 calc R
H18B H 0.3154 -0.1432 0.2724 0.054 Uiso 1 1 calc R
C19 C 0.4568(3) -0.2250(3) 0.19869(16) 0.0407(14) Uani 1 1 d .
C20 C 0.3786(3) -0.2282(4) 0.23340(16) 0.0428(15) Uani 1 1 d .
H20 H 0.3836 -0.2482 0.2582 0.051 Uiso 1 1 calc R
C21 C 0.3665(3) -0.2944(4) 0.20610(16) 0.0435(15) Uani 1 1 d .
H21 H 0.3734 -0.3463 0.2178 0.052 Uiso 1 1 calc R
C22 C 0.2742(3) -0.2190(4) 0.20001(16) 0.0415(15) Uani 1 1 d .
C23 C 0.4248(3) -0.3314(4) 0.15618(17) 0.0480(16) Uani 1 1 d .
H23A H 0.4684 -0.3217 0.1518 0.058 Uiso 1 1 calc R
H23B H 0.4239 -0.3852 0.1650 0.058 Uiso 1 1 calc R
C24 C 0.2627(3) -0.3400(4) 0.16556(17) 0.0491(16) Uani 1 1 d .
H24A H 0.2170 -0.3330 0.1668 0.059 Uiso 1 1 calc R
H24B H 0.2758 -0.3924 0.1748 0.059 Uiso 1 1 calc R
C25 C 0.3962(3) -0.3027(3) 0.09145(18) 0.0444(15) Uani 1 1 d .
C26 C 0.3207(3) -0.3704(3) 0.11590(17) 0.0456(15) Uani 1 1 d .
H26 H 0.3287 -0.4248 0.1245 0.055 Uiso 1 1 calc R
C27 C 0.2986(3) -0.3673(4) 0.07495(17) 0.0465(16) Uani 1 1 d .
H27 H 0.2948 -0.4205 0.0644 0.056 Uiso 1 1 calc R
C28 C 0.2173(3) -0.3175(4) 0.10190(16) 0.0441(15) Uani 1 1 d .
C29 C 0.3502(3) -0.3083(4) 0.02728(18) 0.0484(16) Uani 1 1 d .
H29A H 0.3339 -0.3547 0.0132 0.058 Uiso 1 1 calc R
H29B H 0.3955 -0.3009 0.0253 0.058 Uiso 1 1 calc R
C30 C 0.1922(3) -0.3238(3) 0.03623(16) 0.0433(15) Uani 1 1 d .
H30A H 0.1478 -0.3250 0.0405 0.052 Uiso 1 1 calc R
H30B H 0.1977 -0.3697 0.0217 0.052 Uiso 1 1 calc R
C31 C 0.3424(3) -0.1749(3) 0.00330(14) 0.0360(14) Uani 1 1 d .
C32 C 0.2468(3) -0.2439(3) -0.00642(15) 0.0372(14) Uani 1 1 d .
H32 H 0.2400 -0.2825 -0.0262 0.045 Uiso 1 1 calc R
C33 C 0.2332(3) -0.1608(3) -0.02071(14) 0.0361(13) Uani 1 1 d .
H33 H 0.2140 -0.1607 -0.0467 0.043 Uiso 1 1 calc R
C34 C 0.1661(3) -0.1876(3) 0.01864(13) 0.0331(13) Uani 1 1 d .
C35 C 0.3112(3) -0.0566(3) -0.03235(14) 0.0366(13) Uani 1 1 d .
H35A H 0.2866 -0.0591 -0.0571 0.044 Uiso 1 1 calc R
H35B H 0.3574 -0.0574 -0.0332 0.044 Uiso 1 1 calc R
C36 C 0.1554(3) -0.0571(3) -0.00831(13) 0.0340(13) Uani 1 1 d .
H36A H 0.1177 -0.0563 0.0032 0.041 Uiso 1 1 calc R
H36B H 0.1394 -0.0536 -0.0343 0.041 Uiso 1 1 calc R
C37 C 0.3418(3) 0.0703(3) -0.00431(13) 0.0334(13) Uani 1 1 d .
C38 C 0.2319(3) 0.0461(3) -0.02000(14) 0.0324(13) Uani 1 1 d .
H38 H 0.2081 0.0447 -0.0453 0.039 Uiso 1 1 calc R
C39 C 0.2426(3) 0.1300(3) -0.00631(13) 0.0322(13) Uani 1 1 d .
H39 H 0.2240 0.1687 -0.0249 0.039 Uiso 1 1 calc R
C40 C 0.1777(3) 0.0638(3) 0.02630(13) 0.0325(13) Uani 1 1 d .
C41 C 0.3450(3) 0.2096(3) 0.01168(13) 0.0356(13) Uani 1 1 d .
H41A H 0.3900 0.2036 0.0089 0.043 Uiso 1 1 calc R
H41B H 0.3243 0.2487 -0.0058 0.043 Uiso 1 1 calc R
C42 C 0.1905(3) 0.2048(3) 0.03689(14) 0.0337(13) Uani 1 1 d .
H42A H 0.1516 0.1960 0.0468 0.040 Uiso 1 1 calc R
H42B H 0.1791 0.2414 0.0168 0.040 Uiso 1 1 calc R
C43 C 0.2035(3) -0.1508(3) -0.22558(14) 0.0334(13) Uani 1 1 d .
C44 C 0.2300(3) -0.2429(3) -0.17969(13) 0.0323(13) Uani 1 1 d .
H44 H 0.2383 -0.2983 -0.1850 0.039 Uiso 1 1 calc R
C45 C 0.2896(3) -0.1900(3) -0.18095(13) 0.0342(13) Uani 1 1 d .
H45 H 0.3265 -0.2210 -0.1859 0.041 Uiso 1 1 calc R
C46 C 0.2669(3) -0.1855(3) -0.12351(13) 0.0313(12) Uani 1 1 d .
C47 C 0.1169(3) -0.2399(3) -0.21781(13) 0.0342(13) Uani 1 1 d .
H47A H 0.1203 -0.2967 -0.2206 0.041 Uiso 1 1 calc R
H47B H 0.0975 -0.2182 -0.2414 0.041 Uiso 1 1 calc R
C48 C 0.1816(3) -0.2836(3) -0.12655(14) 0.0345(13) Uani 1 1 d .
H48A H 0.1836 -0.3366 -0.1362 0.041 Uiso 1 1 calc R
H48B H 0.1999 -0.2856 -0.1007 0.041 Uiso 1 1 calc R
C49 C 0.0191(3) -0.1809(3) -0.20381(13) 0.0325(13) Uani 1 1 d .
C50 C 0.0694(3) -0.2756(3) -0.16426(13) 0.0317(12) Uani 1 1 d .
H50 H 0.0706 -0.3313 -0.1713 0.038 Uiso 1 1 calc R
C51 C 0.0044(3) -0.2545(3) -0.15476(13) 0.0305(12) Uani 1 1 d .
H51 H -0.0252 -0.3001 -0.1577 0.037 Uiso 1 1 calc R
C52 C 0.0863(3) -0.2402(3) -0.10412(13) 0.0310(12) Uani 1 1 d .
C53 C -0.0825(3) -0.1563(3) -0.18326(14) 0.0339(13) Uani 1 1 d .
H53A H -0.0974 -0.1384 -0.2080 0.041 Uiso 1 1 calc R
H53B H -0.1137 -0.1951 -0.1782 0.041 Uiso 1 1 calc R
C54 C -0.0240(3) -0.2113(3) -0.09561(14) 0.0304(12) Uani 1 1 d .
H54A H -0.0624 -0.2446 -0.1027 0.036 Uiso 1 1 calc R
H54B H -0.0044 -0.2239 -0.0706 0.036 Uiso 1 1 calc R
C55 C -0.0904(2) -0.0176(3) -0.17238(13) 0.0308(12) Uani 1 1 d .
C56 C -0.0954(3) -0.0989(3) -0.12412(13) 0.0307(12) Uani 1 1 d .
H56 H -0.1372 -0.1256 -0.1246 0.037 Uiso 1 1 calc R
C57 C -0.0974(3) -0.0142(3) -0.11257(13) 0.0316(12) Uani 1 1 d .
H57 H -0.1364 -0.0033 -0.1026 0.038 Uiso 1 1 calc R
C58 C -0.0163(3) -0.0770(3) -0.07358(13) 0.0313(13) Uani 1 1 d .
C59 C -0.1166(3) 0.1102(3) -0.15009(13) 0.0319(12) Uani 1 1 d .
H59A H -0.1297 0.1204 -0.1759 0.038 Uiso 1 1 calc R
H59B H -0.1543 0.1197 -0.1393 0.038 Uiso 1 1 calc R
C60 C -0.0281(3) 0.0598(3) -0.06070(13) 0.0316(12) Uani 1 1 d .
H60A H -0.0687 0.0713 -0.0529 0.038 Uiso 1 1 calc R
H60B H 0.0045 0.0453 -0.0394 0.038 Uiso 1 1 calc R
C61 C -0.0489(3) 0.2235(3) -0.15459(14) 0.0332(13) Uani 1 1 d .
C62 C -0.0527(3) 0.1806(3) -0.09728(13) 0.0305(12) Uani 1 1 d .
H62 H -0.0931 0.1840 -0.0878 0.037 Uiso 1 1 calc R
C63 C -0.0172(3) 0.2596(3) -0.09448(13) 0.0337(13) Uani 1 1 d .
H63 H -0.0393 0.2998 -0.0826 0.040 Uiso 1 1 calc R
C64 C 0.0498(3) 0.1659(3) -0.06168(13) 0.0310(13) Uani 1 1 d .
C65 C 0.0042(3) 0.3517(3) -0.14261(15) 0.0370(14) Uani 1 1 d .
H65A H -0.0129 0.3943 -0.1300 0.044 Uiso 1 1 calc R
H65B H -0.0128 0.3587 -0.1684 0.044 Uiso 1 1 calc R
C66 C 0.0865(3) 0.3025(3) -0.05501(13) 0.0334(13) Uani 1 1 d .
H66A H 0.0584 0.3435 -0.0486 0.040 Uiso 1 1 calc R
H66B H 0.1116 0.2807 -0.0326 0.040 Uiso 1 1 calc R
C67 C 0.1076(3) 0.3576(3) -0.16277(14) 0.0339(13) Uani 1 1 d .
C68 C 0.1115(3) 0.3907(3) -0.10358(14) 0.0335(13) Uani 1 1 d .
H68 H 0.0899 0.4375 -0.0960 0.040 Uiso 1 1 calc R
C69 C 0.1764(3) 0.4120(3) -0.11397(14) 0.0365(13) Uani 1 1 d .
H69 H 0.1833 0.4693 -0.1133 0.044 Uiso 1 1 calc R
C70 C 0.1959(3) 0.3316(3) -0.06377(14) 0.0321(13) Uani 1 1 d .
C71 C 0.2129(3) 0.3972(4) -0.17303(14) 0.0394(14) Uani 1 1 d .
H71A H 0.2324 0.4489 -0.1674 0.047 Uiso 1 1 calc R
H71B H 0.1886 0.3984 -0.1979 0.047 Uiso 1 1 calc R
C72 C 0.2918(3) 0.3780(3) -0.08463(14) 0.0344(13) Uani 1 1 d .
H72A H 0.3029 0.4315 -0.0905 0.041 Uiso 1 1 calc R
H72B H 0.3136 0.3676 -0.0598 0.041 Uiso 1 1 calc R
C73 C 0.2642(3) 0.2829(3) -0.19464(15) 0.0374(14) Uani 1 1 d .
C74 C 0.3230(3) 0.3431(3) -0.14371(13) 0.0350(13) Uani 1 1 d .
H74 H 0.3460 0.3934 -0.1447 0.042 Uiso 1 1 calc R
C75 C 0.3620(3) 0.2741(3) -0.15384(13) 0.0326(13) Uani 1 1 d .
H75 H 0.4037 0.2914 -0.1595 0.039 Uiso 1 1 calc R
C76 C 0.3483(3) 0.2579(3) -0.09551(14) 0.0342(13) Uani 1 1 d .
C77 C 0.3430(3) 0.1893(3) -0.20947(13) 0.0352(13) Uani 1 1 d .
H77A H 0.3152 0.1956 -0.2333 0.042 Uiso 1 1 calc R
H77B H 0.3869 0.2059 -0.2111 0.042 Uiso 1 1 calc R
C78 C 0.4145(3) 0.1595(3) -0.11755(13) 0.0316(12) Uani 1 1 d .
H78A H 0.4259 0.1475 -0.0918 0.038 Uiso 1 1 calc R
H78B H 0.4545 0.1736 -0.1254 0.038 Uiso 1 1 calc R
C79 C 0.3106(3) 0.0527(4) -0.22162(14) 0.0382(14) Uani 1 1 d .
C80 C 0.3941(3) 0.0739(3) -0.17260(13) 0.0322(13) Uani 1 1 d .
H80 H 0.4381 0.0870 -0.1763 0.039 Uiso 1 1 calc R
C81 C 0.3808(3) -0.0138(3) -0.17696(13) 0.0330(13) Uani 1 1 d .
H81 H 0.4195 -0.0427 -0.1810 0.040 Uiso 1 1 calc R
C82 C 0.3725(3) 0.0249(3) -0.11959(14) 0.0331(13) Uani 1 1 d .
C83 C 0.3081(3) -0.0893(3) -0.22621(14) 0.0382(14) Uani 1 1 d .
H83A H 0.3464 -0.1203 -0.2281 0.046 Uiso 1 1 calc R
H83B H 0.2854 -0.0764 -0.2507 0.046 Uiso 1 1 calc R
C84 C 0.3637(3) -0.1147(3) -0.13182(14) 0.0343(13) Uani 1 1 d .
H84A H 0.3719 -0.1158 -0.1055 0.041 Uiso 1 1 calc R
H84B H 0.3994 -0.1425 -0.1394 0.041 Uiso 1 1 calc R
C85 C 0.3714(3) 0.0141(3) 0.16479(14) 0.0357(13) Uani 1 1 d .
H85A H 0.3989 0.0565 0.1768 0.043 Uiso 1 1 calc R
H85B H 0.3455 -0.0060 0.1815 0.043 Uiso 1 1 calc R
C86 C 0.3267(3) 0.0455(3) 0.13123(14) 0.0324(12) Uani 1 1 d .
C87 C 0.3674(3) 0.0753(3) 0.10576(14) 0.0330(13) Uani 1 1 d .
H87A H 0.3391 0.0951 0.0839 0.040 Uiso 1 1 calc R
H87B H 0.3947 0.1186 0.1170 0.040 Uiso 1 1 calc R
C88 C 0.4094(3) 0.0109(3) 0.09638(13) 0.0325(12) Uani 1 1 d .
C89 C 0.4540(3) -0.0193(3) 0.12990(14) 0.0352(13) Uani 1 1 d .
H89A H 0.4817 -0.0610 0.1236 0.042 Uiso 1 1 calc R
H89B H 0.4819 0.0231 0.1415 0.042 Uiso 1 1 calc R
C90 C 0.3710(3) -0.1159(3) 0.13700(14) 0.0359(13) Uani 1 1 d .
H90A H 0.3983 -0.1577 0.1305 0.043 Uiso 1 1 calc R
H90B H 0.3457 -0.1375 0.1537 0.043 Uiso 1 1 calc R
C91 C 0.3258(3) -0.0867(3) 0.10374(14) 0.0330(13) Uani 1 1 d .
C92 C 0.3671(3) -0.0546(3) 0.07829(14) 0.0336(13) Uani 1 1 d .
H92A H 0.3943 -0.0964 0.0717 0.040 Uiso 1 1 calc R
H92B H 0.3390 -0.0352 0.0563 0.040 Uiso 1 1 calc R
C93 C 0.2851(3) -0.0210(3) 0.11359(14) 0.0335(13) Uani 1 1 d .
H93A H 0.2585 -0.0407 0.1300 0.040 Uiso 1 1 calc R
H93B H 0.2559 -0.0018 0.0919 0.040 Uiso 1 1 calc R
C94 C 0.1140(3) 0.0466(4) -0.21371(14) 0.0391(14) Uani 1 1 d .
H94A H 0.0926 0.0007 -0.2263 0.047 Uiso 1 1 calc R
H94B H 0.1221 0.0844 -0.2317 0.047 Uiso 1 1 calc R
C95 C 0.2099(3) 0.0914(3) -0.16948(15) 0.0382(14) Uani 1 1 d .
H95A H 0.2196 0.1305 -0.1864 0.046 Uiso 1 1 calc R
H95B H 0.2509 0.0745 -0.1543 0.046 Uiso 1 1 calc R
C96 C 0.1618(3) -0.0380(3) -0.16326(14) 0.0345(13) Uani 1 1 d .
H96A H 0.1401 -0.0831 -0.1765 0.041 Uiso 1 1 calc R
H96B H 0.2021 -0.0564 -0.1479 0.041 Uiso 1 1 calc R
C97 C 0.1519(3) 0.0666(3) -0.12076(13) 0.0346(13) Uani 1 1 d .
H97A H 0.1922 0.0494 -0.1050 0.042 Uiso 1 1 calc R
H97B H 0.1241 0.0894 -0.1056 0.042 Uiso 1 1 calc R
C98 C 0.1183(3) -0.0026(3) -0.14032(14) 0.0317(12) Uani 1 1 d .
C99 C 0.0563(3) 0.0239(3) -0.16481(14) 0.0351(13) Uani 1 1 d .
H99A H 0.0344 -0.0211 -0.1779 0.042 Uiso 1 1 calc R
H99B H 0.0271 0.0467 -0.1505 0.042 Uiso 1 1 calc R
C100 C 0.0710(3) 0.0831(4) -0.19070(14) 0.0402(14) Uani 1 1 d .
C101 C 0.1041(3) 0.1533(3) -0.17090(15) 0.0398(14) Uani 1 1 d .
H10A H 0.0753 0.1777 -0.1568 0.048 Uiso 1 1 calc R
H10B H 0.1135 0.1920 -0.1882 0.048 Uiso 1 1 calc R
C102 C 0.1671(3) 0.1279(3) -0.14609(14) 0.0358(13) Uani 1 1 d .
C103 C 0.4133(3) -0.0504(3) 0.15504(14) 0.0331(13) Uani 1 1 d .
H103 H 0.4420 -0.0704 0.1771 0.040 Uiso 1 1 calc R
C104 C 0.2841(3) 0.1093(3) 0.14086(15) 0.0402(14) Uani 1 1 d .
H10C H 0.2523 0.1241 0.1197 0.060 Uiso 1 1 calc R
H10D H 0.3105 0.1543 0.1498 0.060 Uiso 1 1 calc R
H10E H 0.2620 0.0905 0.1593 0.060 Uiso 1 1 calc R
C105 C 0.2810(3) -0.1502(3) 0.08584(16) 0.0431(15) Uani 1 1 d .
H10F H 0.2569 -0.1714 0.1028 0.065 Uiso 1 1 calc R
H10G H 0.3063 -0.1914 0.0778 0.065 Uiso 1 1 calc R
H10H H 0.2511 -0.1285 0.0654 0.065 Uiso 1 1 calc R
C106 C 0.1772(3) 0.0228(3) -0.18974(14) 0.0335(13) Uani 1 1 d .
H106 H 0.2061 -0.0005 -0.2044 0.040 Uiso 1 1 calc R
C107 C 0.1985(3) 0.1963(4) -0.12483(17) 0.0485(16) Uani 1 1 d .
H10I H 0.1688 0.2185 -0.1111 0.073 Uiso 1 1 calc R
H10J H 0.2095 0.2355 -0.1410 0.073 Uiso 1 1 calc R
H10K H 0.2377 0.1791 -0.1086 0.073 Uiso 1 1 calc R
C108 C 0.1041(3) -0.0612(4) -0.11361(16) 0.0472(16) Uani 1 1 d .
H10L H 0.1444 -0.0849 -0.1012 0.071 Uiso 1 1 calc R
H10M H 0.0757 -0.1015 -0.1260 0.071 Uiso 1 1 calc R
H10N H 0.0832 -0.0352 -0.0963 0.071 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
O47W O1W O43W 158(2) . 3
O49W O5W O22W 61(2) . .
O30W O10W O49W 159(3) . .
O28W O12W O27W 144.6(11) . .
O49W O22W O46W 176(3) . .
O49W O22W O5W 30.1(11) . .
O46W O22W O5W 153(2) . .
O13W O26W O27W 169.9(15) . .
O12W O27W O26W 116.5(10) . .
O50W O31W O33W 14(3) . 1_545
O50W O33W O31W 9.9(18) 1_565 1_565
O34W O43W O1W 135.9(19) . 3
O8W O46W O22W 126(3) . .
O5W O49W O22W 89(3) . .
O5W O49W O10W 126(3) . .
O22W O49W O10W 137(2) . .
O31W O50W O33W 156(4) . 1_545
C1 N1 C41 123.4(5) . .
C1 N1 C2 112.3(4) . .
C41 N1 C2 123.1(4) . .
C1 N2 C5 122.5(5) . .
C1 N2 C3 111.9(4) . .
C5 N2 C3 123.4(5) . .
C4 N3 C2 111.1(4) . .
C4 N3 C42 121.0(4) . .
C2 N3 C42 122.2(4) . .
C4 N4 C3 112.1(4) . .
C4 N4 C6 123.2(5) . .
C3 N4 C6 124.2(5) . .
C7 N5 C5 121.5(5) . .
C7 N5 C8 111.2(4) . .
C5 N5 C8 121.8(5) . .
C7 N6 C9 112.3(4) . .
C7 N6 C11 122.7(5) . .
C9 N6 C11 121.8(4) . .
C10 N7 C8 112.7(5) . .
C10 N7 C6 123.0(5) . .
C8 N7 C6 124.3(5) . .
C10 N8 C12 123.2(5) . .
C10 N8 C9 111.9(5) . .
C12 N8 C9 123.5(4) . .
C13 N9 C11 123.3(5) . .
C13 N9 C14 112.6(5) . .
C11 N9 C14 123.7(5) . .
C13 N10 C17 121.3(5) . .
C13 N10 C15 111.6(5) . .
C17 N10 C15 122.2(5) . .
C16 N11 C14 111.5(5) . .
C16 N11 C12 121.3(5) . .
C14 N11 C12 122.9(5) . .
C16 N12 C15 112.2(5) . .
C16 N12 C18 122.3(5) . .
C15 N12 C18 121.6(5) . .
C19 N13 C17 124.0(5) . .
C19 N13 C20 111.7(5) . .
C17 N13 C20 123.9(5) . .
C19 N14 C23 122.5(5) . .
C19 N14 C21 112.1(5) . .
C23 N14 C21 122.8(5) . .
C22 N15 C18 120.3(5) . .
C22 N15 C20 110.3(5) . .
C18 N15 C20 122.0(5) . .
C22 N16 C21 112.4(5) . .
C22 N16 C24 122.4(5) . .
C21 N16 C24 124.4(5) . .
C25 N17 C26 111.6(5) . .
C25 N17 C23 123.3(5) . .
C26 N17 C23 120.9(5) . .
C25 N18 C29 124.1(5) . .
C25 N18 C27 112.5(5) . .
C29 N18 C27 123.3(5) . .
C28 N19 C26 113.1(5) . .
C28 N19 C24 122.5(5) . .
C26 N19 C24 122.6(5) . .
C28 N20 C27 112.5(5) . .
C28 N20 C30 121.6(5) . .
C27 N20 C30 123.9(5) . .
C31 N21 C32 111.9(5) . .
C31 N21 C29 121.7(5) . .
C32 N21 C29 124.1(5) . .
C31 N22 C35 123.0(5) . .
C31 N22 C33 110.9(5) . .
C35 N22 C33 122.5(5) . .
C34 N23 C32 112.2(5) . .
C34 N23 C30 122.1(5) . .
C32 N23 C30 125.6(5) . .
C34 N24 C36 122.1(5) . .
C34 N24 C33 111.0(5) . .
C36 N24 C33 123.2(4) . .
C37 N25 C35 123.0(5) . .
C37 N25 C38 112.0(5) . .
C35 N25 C38 123.4(4) . .
C37 N26 C39 112.0(4) . .
C37 N26 C41 122.9(5) . .
C39 N26 C41 122.8(5) . .
C40 N27 C38 111.0(4) . .
C40 N27 C36 121.1(4) . .
C38 N27 C36 120.3(4) . .
C40 N28 C39 111.6(4) . .
C40 N28 C42 121.5(4) . .
C39 N28 C42 120.4(4) . .
C43 N29 C45 112.2(4) . .
C43 N29 C83 122.1(4) . .
C45 N29 C83 123.1(5) . .
C43 N30 C47 122.3(4) . .
C43 N30 C44 112.7(4) . .
C47 N30 C44 124.2(4) . .
C46 N31 C84 122.0(4) . .
C46 N31 C45 112.3(4) . .
C84 N31 C45 122.9(4) . .
C46 N32 C48 121.4(4) . .
C46 N32 C44 112.5(4) . .
C48 N32 C44 123.6(4) . .
C49 N33 C50 111.7(4) . .
C49 N33 C47 121.6(4) . .
C50 N33 C47 122.5(4) . .
C49 N34 C53 123.0(4) . .
C49 N34 C51 112.2(4) . .
C53 N34 C51 124.4(4) . .
C52 N35 C50 113.0(4) . .
C52 N35 C48 122.6(4) . .
C50 N35 C48 122.3(4) . .
C52 N36 C54 122.5(4) . .
C52 N36 C51 111.7(4) . .
C54 N36 C51 124.9(4) . .
C55 N37 C53 121.3(4) . .
C55 N37 C56 112.2(4) . .
C53 N37 C56 123.0(4) . .
C55 N38 C59 122.4(4) . .
C55 N38 C57 111.7(4) . .
C59 N38 C57 124.9(4) . .
C58 N39 C54 123.0(4) . .
C58 N39 C56 111.3(4) . .
C54 N39 C56 125.7(4) . .
C58 N40 C60 119.3(4) . .
C58 N40 C57 109.6(4) . .
C60 N40 C57 122.1(4) . .
C61 N41 C59 121.6(4) . .
C61 N41 C62 112.1(4) . .
C59 N41 C62 120.8(4) . .
C61 N42 C65 123.8(4) . .
C61 N42 C63 113.1(4) . .
C65 N42 C63 122.9(4) . .
C64 N43 C62 112.0(4) . .
C64 N43 C60 122.2(4) . .
C62 N43 C60 120.7(4) . .
C64 N44 C66 121.6(4) . .
C64 N44 C63 111.3(4) . .
C66 N44 C63 120.3(4) . .
C67 N45 C68 112.1(4) . .
C67 N45 C65 121.6(4) . .
C68 N45 C65 122.7(4) . .
C67 N46 C69 112.4(4) . .
C67 N46 C71 121.4(4) . .
C69 N46 C71 124.1(5) . .
C70 N47 C68 112.5(4) . .
C70 N47 C66 122.4(4) . .
C68 N47 C66 124.2(4) . .
C70 N48 C69 112.9(4) . .
C70 N48 C72 122.9(4) . .
C69 N48 C72 124.2(4) . .
C73 N49 C74 112.8(5) . .
C73 N49 C71 123.2(5) . .
C74 N49 C71 123.6(5) . .
C73 N50 C77 122.1(4) . .
C73 N50 C75 111.2(5) . .
C77 N50 C75 122.5(4) . .
C76 N51 C72 122.7(4) . .
C76 N51 C74 111.5(4) . .
C72 N51 C74 124.3(4) . .
C76 N52 C78 122.5(4) . .
C76 N52 C75 112.1(4) . .
C78 N52 C75 123.7(4) . .
C79 N53 C77 122.7(4) . .
C79 N53 C80 111.5(5) . .
C77 N53 C80 123.8(4) . .
C79 N54 C81 113.0(5) . .
C79 N54 C83 122.0(5) . .
C81 N54 C83 123.6(5) . .
C82 N55 C80 111.5(4) . .
C82 N55 C78 122.8(4) . .
C80 N55 C78 122.7(4) . .
C82 N56 C84 121.7(4) . .
C82 N56 C81 111.8(4) . .
C84 N56 C81 122.2(4) . .
C88 N59 H59D 109.5 . .
C88 N59 H59E 109.5 . .
H59D N59 H59E 109.5 . .
C88 N59 H59F 109.5 . .
H59D N59 H59F 109.5 . .
H59E N59 H59F 109.5 . .
C100 N62 H62D 109.5 . .
C100 N62 H62E 109.5 . .
H62D N62 H62E 109.5 . .
C100 N62 H62F 109.5 . .
H62D N62 H62F 109.5 . .
H62E N62 H62F 109.5 . .
O1 C1 N1 125.6(5) . .
O1 C1 N2 126.0(5) . .
N1 C1 N2 108.4(5) . .
N1 C2 N3 115.4(5) . .
N1 C2 C3 103.3(4) . .
N3 C2 C3 102.4(4) . .
N1 C2 H2 111.7 . .
N3 C2 H2 111.7 . .
C3 C2 H2 111.7 . .
N4 C3 N2 115.6(4) . .
N4 C3 C2 103.6(4) . .
N2 C3 C2 102.3(4) . .
N4 C3 H3 111.6 . .
N2 C3 H3 111.6 . .
C2 C3 H3 111.6 . .
O2 C4 N4 125.4(5) . .
O2 C4 N3 126.2(5) . .
N4 C4 N3 108.4(5) . .
N2 C5 N5 113.0(4) . .
N2 C5 H5A 109.0 . .
N5 C5 H5A 109.0 . .
N2 C5 H5B 109.0 . .
N5 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N7 C6 N4 114.4(5) . .
N7 C6 H6A 108.7 . .
N4 C6 H6A 108.7 . .
N7 C6 H6B 108.7 . .
N4 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O3 C7 N6 125.3(5) . .
O3 C7 N5 126.2(5) . .
N6 C7 N5 108.4(5) . .
N7 C8 N5 115.3(4) . .
N7 C8 C9 103.9(4) . .
N5 C8 C9 102.5(4) . .
N7 C8 H8 111.5 . .
N5 C8 H8 111.5 . .
C9 C8 H8 111.5 . .
N6 C9 N8 115.3(5) . .
N6 C9 C8 104.0(4) . .
N8 C9 C8 103.1(4) . .
N6 C9 H9 111.3 . .
N8 C9 H9 111.3 . .
C8 C9 H9 111.3 . .
O4 C10 N8 125.5(5) . .
O4 C10 N7 126.9(5) . .
N8 C10 N7 107.5(5) . .
N9 C11 N6 113.4(4) . .
N9 C11 H11A 108.9 . .
N6 C11 H11A 108.9 . .
N9 C11 H11B 108.9 . .
N6 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N8 C12 N11 113.8(4) . .
N8 C12 H12A 108.8 . .
N11 C12 H12A 108.8 . .
N8 C12 H12B 108.8 . .
N11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O5 C13 N9 126.1(5) . .
O5 C13 N10 125.3(5) . .
N9 C13 N10 108.6(5) . .
N11 C14 N9 115.6(4) . .
N11 C14 C15 103.9(5) . .
N9 C14 C15 102.7(5) . .
N11 C14 H14 111.3 . .
N9 C14 H14 111.3 . .
C15 C14 H14 111.3 . .
N12 C15 N10 114.5(5) . .
N12 C15 C14 103.6(4) . .
N10 C15 C14 103.7(5) . .
N12 C15 H15 111.5 . .
N10 C15 H15 111.5 . .
C14 C15 H15 111.5 . .
O6 C16 N12 126.7(6) . .
O6 C16 N11 125.1(6) . .
N12 C16 N11 108.2(5) . .
N13 C17 N10 114.6(5) . .
N13 C17 H17A 108.6 . .
N10 C17 H17A 108.6 . .
N13 C17 H17B 108.6 . .
N10 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N12 C18 N15 113.5(5) . .
N12 C18 H18A 108.9 . .
N15 C18 H18A 108.9 . .
N12 C18 H18B 108.9 . .
N15 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O7 C19 N14 126.4(6) . .
O7 C19 N13 124.8(6) . .
N14 C19 N13 108.8(5) . .
N13 C20 N15 115.3(5) . .
N13 C20 C21 103.5(5) . .
N15 C20 C21 103.5(5) . .
N13 C20 H20 111.3 . .
N15 C20 H20 111.3 . .
C21 C20 H20 111.3 . .
N16 C21 N14 114.9(5) . .
N16 C21 C20 103.5(5) . .
N14 C21 C20 102.6(5) . .
N16 C21 H21 111.7 . .
N14 C21 H21 111.7 . .
C20 C21 H21 111.7 . .
O8 C22 N16 126.3(6) . .
O8 C22 N15 125.0(6) . .
N16 C22 N15 108.7(5) . .
N17 C23 N14 115.5(5) . .
N17 C23 H23A 108.4 . .
N14 C23 H23A 108.4 . .
N17 C23 H23B 108.4 . .
N14 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
N16 C24 N19 115.0(5) . .
N16 C24 H24A 108.5 . .
N19 C24 H24A 108.5 . .
N16 C24 H24B 108.5 . .
N19 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
O9 C25 N18 126.4(6) . .
O9 C25 N17 124.7(6) . .
N18 C25 N17 108.8(5) . .
N19 C26 N17 115.0(5) . .
N19 C26 C27 103.7(5) . .
N17 C26 C27 103.5(5) . .
N19 C26 H26 111.4 . .
N17 C26 H26 111.4 . .
C27 C26 H26 111.4 . .
N20 C27 N18 115.7(5) . .
N20 C27 C26 103.1(5) . .
N18 C27 C26 103.2(5) . .
N20 C27 H27 111.4 . .
N18 C27 H27 111.4 . .
C26 C27 H27 111.4 . .
O10 C28 N19 126.4(6) . .
O10 C28 N20 126.5(6) . .
N19 C28 N20 107.1(6) . .
N18 C29 N21 115.9(5) . .
N18 C29 H29A 108.3 . .
N21 C29 H29A 108.3 . .
N18 C29 H29B 108.3 . .
N21 C29 H29B 108.3 . .
H29A C29 H29B 107.4 . .
N20 C30 N23 113.9(5) . .
N20 C30 H30A 108.8 . .
N23 C30 H30A 108.8 . .
N20 C30 H30B 108.8 . .
N23 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
O11 C31 N21 126.0(6) . .
O11 C31 N22 125.1(5) . .
N21 C31 N22 108.9(5) . .
N21 C32 N23 116.4(5) . .
N21 C32 C33 103.3(4) . .
N23 C32 C33 102.8(4) . .
N21 C32 H32 111.2 . .
N23 C32 H32 111.2 . .
C33 C32 H32 111.2 . .
N24 C33 N22 114.3(4) . .
N24 C33 C32 104.1(4) . .
N22 C33 C32 103.5(5) . .
N24 C33 H33 111.5 . .
N22 C33 H33 111.5 . .
C32 C33 H33 111.5 . .
O12 C34 N23 125.3(5) . .
O12 C34 N24 126.1(5) . .
N23 C34 N24 108.6(5) . .
N22 C35 N25 113.5(4) . .
N22 C35 H35A 108.9 . .
N25 C35 H35A 108.9 . .
N22 C35 H35B 108.9 . .
N25 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N24 C36 N27 113.2(4) . .
N24 C36 H36A 108.9 . .
N27 C36 H36A 108.9 . .
N24 C36 H36B 108.9 . .
N27 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
O13 C37 N25 125.7(5) . .
O13 C37 N26 125.4(5) . .
N25 C37 N26 108.8(5) . .
N27 C38 N25 114.1(4) . .
N27 C38 C39 104.6(4) . .
N25 C38 C39 103.6(4) . .
N27 C38 H38 111.3 . .
N25 C38 H38 111.3 . .
C39 C38 H38 111.3 . .
N26 C39 N28 113.5(4) . .
N26 C39 C38 103.3(4) . .
N28 C39 C38 103.2(4) . .
N26 C39 H39 112.1 . .
N28 C39 H39 112.1 . .
C38 C39 H39 112.1 . .
O14 C40 N28 125.2(5) . .
O14 C40 N27 126.3(5) . .
N28 C40 N27 108.5(5) . .
N1 C41 N26 113.4(4) . .
N1 C41 H41A 108.9 . .
N26 C41 H41A 108.9 . .
N1 C41 H41B 108.9 . .
N26 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
N28 C42 N3 112.5(4) . .
N28 C42 H42A 109.1 . .
N3 C42 H42A 109.1 . .
N28 C42 H42B 109.1 . .
N3 C42 H42B 109.1 . .
H42A C42 H42B 107.8 . .
O15 C43 N29 126.1(5) . .
O15 C43 N30 125.6(5) . .
N29 C43 N30 108.3(5) . .
N30 C44 N32 114.9(4) . .
N30 C44 C45 102.4(4) . .
N32 C44 C45 103.0(4) . .
N30 C44 H44 111.9 . .
N32 C44 H44 111.9 . .
C45 C44 H44 111.9 . .
N29 C45 N31 114.9(4) . .
N29 C45 C44 103.9(4) . .
N31 C45 C44 103.3(4) . .
N29 C45 H45 111.4 . .
N31 C45 H45 111.4 . .
C44 C45 H45 111.4 . .
O16 C46 N31 125.8(5) . .
O16 C46 N32 125.7(5) . .
N31 C46 N32 108.5(4) . .
N30 C47 N33 115.1(4) . .
N30 C47 H47A 108.5 . .
N33 C47 H47A 108.5 . .
N30 C47 H47B 108.5 . .
N33 C47 H47B 108.5 . .
H47A C47 H47B 107.5 . .
N35 C48 N32 113.7(4) . .
N35 C48 H48A 108.8 . .
N32 C48 H48A 108.8 . .
N35 C48 H48B 108.8 . .
N32 C48 H48B 108.8 . .
H48A C48 H48B 107.7 . .
O17 C49 N34 126.1(5) . .
O17 C49 N33 125.3(5) . .
N34 C49 N33 108.6(5) . .
N35 C50 N33 115.0(4) . .
N35 C50 C51 103.2(4) . .
N33 C50 C51 104.1(4) . .
N35 C50 H50 111.3 . .
N33 C50 H50 111.3 . .
C51 C50 H50 111.3 . .
N36 C51 N34 115.7(4) . .
N36 C51 C50 103.8(4) . .
N34 C51 C50 103.0(4) . .
N36 C51 H51 111.2 . .
N34 C51 H51 111.2 . .
C50 C51 H51 111.2 . .
O18 C52 N35 126.6(5) . .
O18 C52 N36 125.8(5) . .
N35 C52 N36 107.6(4) . .
N37 C53 N34 113.7(4) . .
N37 C53 H53A 108.8 . .
N34 C53 H53A 108.8 . .
N37 C53 H53B 108.8 . .
N34 C53 H53B 108.8 . .
H53A C53 H53B 107.7 . .
N39 C54 N36 114.6(4) . .
N39 C54 H54A 108.6 . .
N36 C54 H54A 108.6 . .
N39 C54 H54B 108.6 . .
N36 C54 H54B 108.6 . .
H54A C54 H54B 107.6 . .
O19 C55 N37 126.0(5) . .
O19 C55 N38 126.0(5) . .
N37 C55 N38 108.0(4) . .
N39 C56 N37 115.8(4) . .
N39 C56 C57 103.3(4) . .
N37 C56 C57 102.2(4) . .
N39 C56 H56 111.6 . .
N37 C56 H56 111.6 . .
C57 C56 H56 111.6 . .
N38 C57 N40 114.7(4) . .
N38 C57 C56 104.2(4) . .
N40 C57 C56 103.3(4) . .
N38 C57 H57 111.4 . .
N40 C57 H57 111.4 . .
C56 C57 H57 111.4 . .
O20 C58 N40 126.3(5) . .
O20 C58 N39 124.5(5) . .
N40 C58 N39 109.2(4) . .
N41 C59 N38 113.7(4) . .
N41 C59 H59A 108.8 . .
N38 C59 H59A 108.8 . .
N41 C59 H59B 108.8 . .
N38 C59 H59B 108.8 . .
H59A C59 H59B 107.7 . .
N43 C60 N40 112.8(4) . .
N43 C60 H60A 109.0 . .
N40 C60 H60A 109.0 . .
N43 C60 H60B 109.0 . .
N40 C60 H60B 109.0 . .
H60A C60 H60B 107.8 . .
O21 C61 N42 125.3(5) . .
O21 C61 N41 126.5(5) . .
N42 C61 N41 108.1(4) . .
N43 C62 N41 114.1(4) . .
N43 C62 C63 104.1(4) . .
N41 C62 C63 104.0(4) . .
N43 C62 H62 111.4 . .
N41 C62 H62 111.4 . .
C63 C62 H62 111.4 . .
N42 C63 N44 114.0(4) . .
N42 C63 C62 102.5(4) . .
N44 C63 C62 103.7(4) . .
N42 C63 H63 112.0 . .
N44 C63 H63 112.0 . .
C62 C63 H63 112.0 . .
O22 C64 N43 125.9(5) . .
O22 C64 N44 125.5(5) . .
N43 C64 N44 108.5(4) . .
N42 C65 N45 113.2(4) . .
N42 C65 H65A 108.9 . .
N45 C65 H65A 108.9 . .
N42 C65 H65B 108.9 . .
N45 C65 H65B 108.9 . .
H65A C65 H65B 107.7 . .
N47 C66 N44 114.3(4) . .
N47 C66 H66A 108.7 . .
N44 C66 H66A 108.7 . .
N47 C66 H66B 108.7 . .
N44 C66 H66B 108.7 . .
H66A C66 H66B 107.6 . .
O23 C67 N46 125.8(5) . .
O23 C67 N45 125.7(5) . .
N46 C67 N45 108.5(5) . .
N45 C68 N47 114.9(4) . .
N45 C68 C69 103.4(4) . .
N47 C68 C69 103.2(4) . .
N45 C68 H68 111.6 . .
N47 C68 H68 111.6 . .
C69 C68 H68 111.6 . .
N48 C69 N46 116.8(5) . .
N48 C69 C68 103.1(4) . .
N46 C69 C68 102.8(4) . .
N48 C69 H69 111.2 . .
N46 C69 H69 111.2 . .
C68 C69 H69 111.2 . .
O24 C70 N48 126.0(5) . .
O24 C70 N47 126.3(5) . .
N48 C70 N47 107.7(4) . .
N46 C71 N49 114.1(4) . .
N46 C71 H71A 108.7 . .
N49 C71 H71A 108.7 . .
N46 C71 H71B 108.7 . .
N49 C71 H71B 108.7 . .
H71A C71 H71B 107.6 . .
N51 C72 N48 114.0(4) . .
N51 C72 H72A 108.7 . .
N48 C72 H72A 108.7 . .
N51 C72 H72B 108.7 . .
N48 C72 H72B 108.7 . .
H72A C72 H72B 107.6 . .
O25 C73 N49 126.2(5) . .
O25 C73 N50 125.1(6) . .
N49 C73 N50 108.7(5) . .
N49 C74 N51 114.9(4) . .
N49 C74 C75 103.1(4) . .
N51 C74 C75 103.6(4) . .
N49 C74 H74 111.5 . .
N51 C74 H74 111.5 . .
C75 C74 H74 111.5 . .
N52 C75 N50 113.6(4) . .
N52 C75 C74 103.7(4) . .
N50 C75 C74 103.9(4) . .
N52 C75 H75 111.7 . .
N50 C75 H75 111.7 . .
C74 C75 H75 111.7 . .
O26 C76 N52 125.9(5) . .
O26 C76 N51 125.4(5) . .
N52 C76 N51 108.7(4) . .
N53 C77 N50 114.5(4) . .
N53 C77 H77A 108.6 . .
N50 C77 H77A 108.6 . .
N53 C77 H77B 108.6 . .
N50 C77 H77B 108.6 . .
H77A C77 H77B 107.6 . .
N52 C78 N55 113.8(4) . .
N52 C78 H78A 108.8 . .
N55 C78 H78A 108.8 . .
N52 C78 H78B 108.8 . .
N55 C78 H78B 108.8 . .
H78A C78 H78B 107.7 . .
O27 C79 N54 126.3(5) . .
O27 C79 N53 125.5(5) . .
N54 C79 N53 108.1(5) . .
N55 C80 N53 114.5(4) . .
N55 C80 C81 104.3(4) . .
N53 C80 C81 103.5(4) . .
N55 C80 H80 111.3 . .
N53 C80 H80 111.3 . .
C81 C80 H80 111.3 . .
N54 C81 N56 115.0(4) . .
N54 C81 C80 103.3(4) . .
N56 C81 C80 103.2(4) . .
N54 C81 H81 111.6 . .
N56 C81 H81 111.6 . .
C80 C81 H81 111.6 . .
O28 C82 N56 125.7(5) . .
O28 C82 N55 125.6(5) . .
N56 C82 N55 108.7(4) . .
N54 C83 N29 114.0(4) . .
N54 C83 H83A 108.7 . .
N29 C83 H83A 108.7 . .
N54 C83 H83B 108.7 . .
N29 C83 H83B 108.7 . .
H83A C83 H83B 107.6 . .
N56 C84 N31 114.1(4) . .
N56 C84 H84A 108.7 . .
N31 C84 H84A 108.7 . .
N56 C84 H84B 108.7 . .
N31 C84 H84B 108.7 . .
H84A C84 H84B 107.6 . .
C103 C85 C86 110.2(4) . .
C103 C85 H85A 109.6 . .
C86 C85 H85A 109.6 . .
C103 C85 H85B 109.6 . .
C86 C85 H85B 109.6 . .
H85A C85 H85B 108.1 . .
C104 C86 C93 109.6(5) . .
C104 C86 C87 110.9(5) . .
C93 C86 C87 108.9(4) . .
C104 C86 C85 110.5(4) . .
C93 C86 C85 108.2(4) . .
C87 C86 C85 108.8(4) . .
C88 C87 C86 110.1(4) . .
C88 C87 H87A 109.6 . .
C86 C87 H87A 109.6 . .
C88 C87 H87B 109.6 . .
C86 C87 H87B 109.6 . .
H87A C87 H87B 108.1 . .
N59 C88 C87 110.5(4) . .
N59 C88 C92 109.6(4) . .
C87 C88 C92 109.4(5) . .
N59 C88 C89 107.3(4) . .
C87 C88 C89 110.2(4) . .
C92 C88 C89 109.9(4) . .
C103 C89 C88 108.7(4) . .
C103 C89 H89A 110.0 . .
C88 C89 H89A 110.0 . .
C103 C89 H89B 110.0 . .
C88 C89 H89B 110.0 . .
H89A C89 H89B 108.3 . .
C91 C90 C103 110.5(4) . .
C91 C90 H90A 109.5 . .
C103 C90 H90A 109.5 . .
C91 C90 H90B 109.5 . .
C103 C90 H90B 109.5 . .
H90A C90 H90B 108.1 . .
C93 C91 C105 108.3(5) . .
C93 C91 C90 109.4(4) . .
C105 C91 C90 111.8(5) . .
C93 C91 C92 108.5(4) . .
C105 C91 C92 110.9(4) . .
C90 C91 C92 107.8(4) . .
C88 C92 C91 109.7(4) . .
C88 C92 H92A 109.7 . .
C91 C92 H92A 109.7 . .
C88 C92 H92B 109.7 . .
C91 C92 H92B 109.7 . .
H92A C92 H92B 108.2 . .
C91 C93 C86 111.4(4) . .
C91 C93 H93A 109.3 . .
C86 C93 H93A 109.3 . .
C91 C93 H93B 109.3 . .
C86 C93 H93B 109.3 . .
H93A C93 H93B 108.0 . .
C106 C94 C100 108.6(4) . .
C106 C94 H94A 110.0 . .
C100 C94 H94A 110.0 . .
C106 C94 H94B 110.0 . .
C100 C94 H94B 110.0 . .
H94A C94 H94B 108.3 . .
C106 C95 C102 111.0(5) . .
C106 C95 H95A 109.4 . .
C102 C95 H95A 109.4 . .
C106 C95 H95B 109.4 . .
C102 C95 H95B 109.4 . .
H95A C95 H95B 108.0 . .
C98 C96 C106 110.0(4) . .
C98 C96 H96A 109.7 . .
C106 C96 H96A 109.7 . .
C98 C96 H96B 109.7 . .
C106 C96 H96B 109.7 . .
H96A C96 H96B 108.2 . .
C98 C97 C102 111.9(4) . .
C98 C97 H97A 109.2 . .
C102 C97 H97A 109.2 . .
C98 C97 H97B 109.2 . .
C102 C97 H97B 109.2 . .
H97A C97 H97B 107.9 . .
C97 C98 C108 109.3(5) . .
C97 C98 C99 109.4(5) . .
C108 C98 C99 110.6(5) . .
C97 C98 C96 108.9(4) . .
C108 C98 C96 110.5(5) . .
C99 C98 C96 108.2(4) . .
C100 C99 C98 109.9(4) . .
C100 C99 H99A 109.7 . .
C98 C99 H99A 109.7 . .
C100 C99 H99B 109.7 . .
C98 C99 H99B 109.7 . .
H99A C99 H99B 108.2 . .
C99 C100 C101 110.3(4) . .
C99 C100 N62 109.7(5) . .
C101 C100 N62 109.7(5) . .
C99 C100 C94 109.4(5) . .
C101 C100 C94 110.2(5) . .
N62 C100 C94 107.4(4) . .
C100 C101 C102 109.7(5) . .
C100 C101 H10A 109.7 . .
C102 C101 H10A 109.7 . .
C100 C101 H10B 109.7 . .
C102 C101 H10B 109.7 . .
H10A C101 H10B 108.2 . .
C107 C102 C97 109.1(5) . .
C107 C102 C95 112.8(5) . .
C97 C102 C95 108.6(5) . .
C107 C102 C101 110.2(5) . .
C97 C102 C101 108.8(4) . .
C95 C102 C101 107.4(4) . .
C89 C103 C85 109.7(4) . .
C89 C103 C90 109.5(4) . .
C85 C103 C90 109.5(5) . .
C89 C103 H103 109.4 . .
C85 C103 H103 109.4 . .
C90 C103 H103 109.4 . .
C86 C104 H10C 109.5 . .
C86 C104 H10D 109.5 . .
H10C C104 H10D 109.5 . .
C86 C104 H10E 109.5 . .
H10C C104 H10E 109.5 . .
H10D C104 H10E 109.5 . .
C91 C105 H10F 109.5 . .
C91 C105 H10G 109.5 . .
H10F C105 H10G 109.5 . .
C91 C105 H10H 109.5 . .
H10F C105 H10H 109.5 . .
H10G C105 H10H 109.5 . .
C95 C106 C94 111.0(5) . .
C95 C106 C96 109.4(4) . .
C94 C106 C96 107.6(5) . .
C95 C106 H106 109.6 . .
C94 C106 H106 109.6 . .
C96 C106 H106 109.6 . .
C102 C107 H10I 109.5 . .
C102 C107 H10J 109.5 . .
H10I C107 H10J 109.5 . .
C102 C107 H10K 109.5 . .
H10I C107 H10K 109.5 . .
H10J C107 H10K 109.5 . .
C98 C108 H10L 109.5 . .
C98 C108 H10M 109.5 . .
H10L C108 H10M 109.5 . .
C98 C108 H10N 109.5 . .
H10L C108 H10N 109.5 . .
H10M C108 H10N 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O51W 0.780(17) .
O1 C1 1.231(6) .
O2 C4 1.231(7) .
O3 C7 1.235(6) .
O4 C10 1.218(7) .
O5 C13 1.222(6) .
O6 C16 1.218(7) .
O7 C19 1.234(7) .
O8 C22 1.217(7) .
O9 C25 1.239(7) .
O10 C28 1.214(7) .
O11 C31 1.229(7) .
O12 C34 1.217(6) .
O13 C37 1.232(7) .
O14 C40 1.221(6) .
O15 C43 1.221(7) .
O16 C46 1.215(6) .
O17 C49 1.230(6) .
O18 C52 1.220(6) .
O19 C55 1.221(6) .
O20 C58 1.231(6) .
O21 C61 1.225(6) .
O22 C64 1.222(6) .
O23 C67 1.225(6) .
O24 C70 1.222(6) .
O25 C73 1.223(7) .
O26 C76 1.224(6) .
O27 C79 1.235(7) .
O28 C82 1.218(6) .
O1W O47W 0.85(2) .
O1W O43W 1.76(3) 3
O3W O29W 1.047(13) .
O5W O49W 0.683(18) .
O5W O22W 1.36(2) .
O7W O32W 0.983(17) .
O8W O46W 1.00(3) .
O10W O30W 0.76(2) .
O10W O49W 1.73(3) .
O11W O39W 0.55(2) .
O12W O28W 1.280(18) .
O12W O27W 1.561(17) .
O13W O26W 0.967(14) .
O17W O44W 0.829(17) .
O18W O19W 0.766(15) .
O20W O36W 0.758(12) .
O22W O49W 1.19(3) .
O22W O46W 1.26(4) .
O23W O38W 0.670(17) .
O25W O35W 0.564(17) .
O26W O27W 1.72(2) .
O31W O50W 0.76(3) .
O31W O33W 1.77(2) 1_545
O33W O50W 1.06(3) 1_565
O33W O31W 1.77(2) 1_565
O34W O43W 1.18(2) .
O37W O42W 0.948(15) .
O40W O45W 1.20(2) .
O43W O1W 1.76(3) 3
O50W O33W 1.06(3) 1_545
N1 C1 1.368(7) .
N1 C41 1.444(7) .
N1 C2 1.445(7) .
N2 C1 1.368(7) .
N2 C5 1.447(7) .
N2 C3 1.456(7) .
N3 C4 1.373(7) .
N3 C2 1.448(7) .
N3 C42 1.467(7) .
N4 C4 1.368(7) .
N4 C3 1.429(7) .
N4 C6 1.452(7) .
N5 C7 1.366(7) .
N5 C5 1.453(7) .
N5 C8 1.461(7) .
N6 C7 1.360(7) .
N6 C9 1.432(7) .
N6 C11 1.461(7) .
N7 C10 1.382(7) .
N7 C8 1.438(7) .
N7 C6 1.448(7) .
N8 C10 1.378(7) .
N8 C12 1.434(7) .
N8 C9 1.463(7) .
N9 C13 1.366(7) .
N9 C11 1.449(7) .
N9 C14 1.451(7) .
N10 C13 1.368(7) .
N10 C17 1.450(8) .
N10 C15 1.455(7) .
N11 C16 1.400(8) .
N11 C14 1.437(7) .
N11 C12 1.455(8) .
N12 C16 1.367(8) .
N12 C15 1.446(7) .
N12 C18 1.451(8) .
N13 C19 1.372(8) .
N13 C17 1.440(8) .
N13 C20 1.449(7) .
N14 C19 1.344(8) .
N14 C23 1.460(8) .
N14 C21 1.464(7) .
N15 C22 1.383(8) .
N15 C18 1.455(8) .
N15 C20 1.458(7) .
N16 C22 1.359(8) .
N16 C21 1.441(7) .
N16 C24 1.446(8) .
N17 C25 1.374(8) .
N17 C26 1.448(8) .
N17 C23 1.452(8) .
N18 C25 1.355(8) .
N18 C29 1.433(8) .
N18 C27 1.446(8) .
N19 C28 1.370(8) .
N19 C26 1.434(8) .
N19 C24 1.448(8) .
N20 C28 1.383(8) .
N20 C27 1.446(8) .
N20 C30 1.450(8) .
N21 C31 1.362(7) .
N21 C32 1.438(7) .
N21 C29 1.469(8) .
N22 C31 1.370(7) .
N22 C35 1.445(7) .
N22 C33 1.460(7) .
N23 C34 1.370(7) .
N23 C32 1.453(7) .
N23 C30 1.461(7) .
N24 C34 1.375(7) .
N24 C36 1.449(7) .
N24 C33 1.449(7) .
N25 C37 1.358(7) .
N25 C35 1.452(7) .
N25 C38 1.453(7) .
N26 C37 1.369(7) .
N26 C39 1.450(7) .
N26 C41 1.455(7) .
N27 C40 1.379(7) .
N27 C38 1.446(7) .
N27 C36 1.454(7) .
N28 C40 1.377(7) .
N28 C39 1.455(7) .
N28 C42 1.460(7) .
N29 C43 1.371(7) .
N29 C45 1.446(7) .
N29 C83 1.450(7) .
N30 C43 1.379(7) .
N30 C47 1.436(7) .
N30 C44 1.450(7) .
N31 C46 1.375(7) .
N31 C84 1.450(7) .
N31 C45 1.459(7) .
N32 C46 1.379(7) .
N32 C48 1.451(7) .
N32 C44 1.460(7) .
N33 C49 1.375(7) .
N33 C50 1.448(7) .
N33 C47 1.455(7) .
N34 C49 1.367(7) .
N34 C53 1.458(7) .
N34 C51 1.459(7) .
N35 C52 1.372(7) .
N35 C50 1.441(7) .
N35 C48 1.449(7) .
N36 C52 1.380(7) .
N36 C54 1.453(7) .
N36 C51 1.454(6) .
N37 C55 1.365(7) .
N37 C53 1.436(7) .
N37 C56 1.459(6) .
N38 C55 1.369(7) .
N38 C59 1.450(7) .
N38 C57 1.451(7) .
N39 C58 1.368(7) .
N39 C54 1.435(7) .
N39 C56 1.451(7) .
N40 C58 1.359(7) .
N40 C60 1.464(7) .
N40 C57 1.468(7) .
N41 C61 1.371(7) .
N41 C59 1.442(7) .
N41 C62 1.450(6) .
N42 C61 1.368(7) .
N42 C65 1.450(7) .
N42 C63 1.454(7) .
N43 C64 1.382(7) .
N43 C62 1.441(7) .
N43 C60 1.446(7) .
N44 C64 1.387(7) .
N44 C66 1.454(7) .
N44 C63 1.454(7) .
N45 C67 1.368(7) .
N45 C68 1.441(7) .
N45 C65 1.470(7) .
N46 C67 1.357(7) .
N46 C69 1.444(7) .
N46 C71 1.451(7) .
N47 C70 1.374(7) .
N47 C68 1.441(7) .
N47 C66 1.442(7) .
N48 C70 1.368(7) .
N48 C69 1.443(7) .
N48 C72 1.447(7) .
N49 C73 1.361(8) .
N49 C74 1.448(7) .
N49 C71 1.456(7) .
N50 C73 1.377(7) .
N50 C77 1.453(7) .
N50 C75 1.461(7) .
N51 C76 1.375(7) .
N51 C72 1.443(7) .
N51 C74 1.455(7) .
N52 C76 1.370(7) .
N52 C78 1.440(7) .
N52 C75 1.445(7) .
N53 C79 1.376(7) .
N53 C77 1.444(7) .
N53 C80 1.454(7) .
N54 C79 1.361(7) .
N54 C81 1.440(7) .
N54 C83 1.449(7) .
N55 C82 1.379(7) .
N55 C80 1.447(6) .
N55 C78 1.454(7) .
N56 C82 1.372(7) .
N56 C84 1.439(7) .
N56 C81 1.458(7) .
N59 C88 1.509(7) .
N59 H59D 0.9100 .
N59 H59E 0.9100 .
N59 H59F 0.9100 .
N62 C100 1.527(7) .
N62 H62D 0.9100 .
N62 H62E 0.9100 .
N62 H62F 0.9100 .
C2 C3 1.560(7) .
C2 H2 1.0000 .
C3 H3 1.0000 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C8 C9 1.540(8) .
C8 H8 1.0000 .
C9 H9 1.0000 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C14 C15 1.555(9) .
C14 H14 1.0000 .
C15 H15 1.0000 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C20 C21 1.538(9) .
C20 H20 1.0000 .
C21 H21 1.0000 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C26 C27 1.549(9) .
C26 H26 1.0000 .
C27 H27 1.0000 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C32 C33 1.543(8) .
C32 H32 1.0000 .
C33 H33 1.0000 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C38 C39 1.542(8) .
C38 H38 1.0000 .
C39 H39 1.0000 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C44 C45 1.570(8) .
C44 H44 1.0000 .
C45 H45 1.0000 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C50 C51 1.544(8) .
C50 H50 1.0000 .
C51 H51 1.0000 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C56 C57 1.531(8) .
C56 H56 1.0000 .
C57 H57 1.0000 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C62 C63 1.552(8) .
C62 H62 1.0000 .
C63 H63 1.0000 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C68 C69 1.555(8) .
C68 H68 1.0000 .
C69 H69 1.0000 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C74 C75 1.547(8) .
C74 H74 1.0000 .
C75 H75 1.0000 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C80 C81 1.543(8) .
C80 H80 1.0000 .
C81 H81 1.0000 .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C103 1.520(8) .
C85 C86 1.537(7) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C104 1.518(8) .
C86 C93 1.521(8) .
C86 C87 1.523(7) .
C87 C88 1.515(8) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 C92 1.521(8) .
C88 C89 1.528(7) .
C89 C103 1.520(8) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 C91 1.521(7) .
C90 C103 1.522(8) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C93 1.520(8) .
C91 C105 1.521(8) .
C91 C92 1.545(8) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C106 1.523(8) .
C94 C100 1.531(8) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C106 1.506(8) .
C95 C102 1.538(8) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 C98 1.529(8) .
C96 C106 1.544(7) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 C98 1.511(8) .
C97 C102 1.516(8) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C108 1.515(8) .
C98 C99 1.527(8) .
C99 C100 1.503(8) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 C101 1.525(8) .
C101 C102 1.543(8) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 C107 1.512(8) .
C103 H103 1.0000 .
C104 H10C 0.9800 .
C104 H10D 0.9800 .
C104 H10E 0.9800 .
C105 H10F 0.9800 .
C105 H10G 0.9800 .
C105 H10H 0.9800 .
C106 H106 1.0000 .
C107 H10I 0.9800 .
C107 H10J 0.9800 .
C107 H10K 0.9800 .
C108 H10L 0.9800 .
C108 H10M 0.9800 .
C108 H10N 0.9800 .
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
O49W O5W O22W O46W -176(6)
O28W O12W O27W O26W -40(2)
O13W O26W O27W O12W -10(9)
O49W O22W O46W O8W -26(45)
O5W O22W O46W O8W 123(5)
O22W O5W O49W O10W -154(3)
O46W O22W O49W O5W 152(43)
O46W O22W O49W O10W -60(44)
O5W O22W O49W O10W 148(4)
O30W O10W O49W O5W 3(9)
O30W O10W O49W O22W -137(7)
C41 N1 C1 O1 -9.8(8)
C2 N1 C1 O1 -177.4(5)
C41 N1 C1 N2 170.8(5)
C2 N1 C1 N2 3.2(6)
C5 N2 C1 O1 5.6(8)
C3 N2 C1 O1 169.5(5)
C5 N2 C1 N1 -175.0(4)
C3 N2 C1 N1 -11.2(6)
C1 N1 C2 N3 -105.7(5)
C41 N1 C2 N3 86.6(6)
C1 N1 C2 C3 5.1(6)
C41 N1 C2 C3 -162.5(5)
C4 N3 C2 N1 127.3(5)
C42 N3 C2 N1 -79.2(6)
C4 N3 C2 C3 15.8(6)
C42 N3 C2 C3 169.3(4)
C4 N4 C3 N2 -107.8(5)
C6 N4 C3 N2 79.5(7)
C4 N4 C3 C2 3.2(6)
C6 N4 C3 C2 -169.5(5)
C1 N2 C3 N4 125.4(5)
C5 N2 C3 N4 -70.9(7)
C1 N2 C3 C2 13.7(6)
C5 N2 C3 C2 177.3(5)
N1 C2 C3 N4 -131.2(4)
N3 C2 C3 N4 -11.1(5)
N1 C2 C3 N2 -10.8(5)
N3 C2 C3 N2 109.4(5)
C3 N4 C4 O2 -172.7(5)
C6 N4 C4 O2 0.1(8)
C3 N4 C4 N3 6.6(6)
C6 N4 C4 N3 179.4(5)
C2 N3 C4 O2 164.6(5)
C42 N3 C4 O2 10.8(8)
C2 N3 C4 N4 -14.7(6)
C42 N3 C4 N4 -168.5(4)
C1 N2 C5 N5 -114.3(6)
C3 N2 C5 N5 83.8(6)
C7 N5 C5 N2 114.4(5)
C8 N5 C5 N2 -94.0(6)
C10 N7 C6 N4 -97.9(6)
C8 N7 C6 N4 81.1(6)
C4 N4 C6 N7 96.9(6)
C3 N4 C6 N7 -91.1(6)
C9 N6 C7 O3 174.5(5)
C11 N6 C7 O3 14.5(8)
C9 N6 C7 N5 -6.6(6)
C11 N6 C7 N5 -166.7(5)
C5 N5 C7 O3 -14.6(8)
C8 N5 C7 O3 -168.9(5)
C5 N5 C7 N6 166.6(4)
C8 N5 C7 N6 12.2(6)
C10 N7 C8 N5 108.0(5)
C6 N7 C8 N5 -71.1(7)
C10 N7 C8 C9 -3.4(6)
C6 N7 C8 C9 177.6(5)
C7 N5 C8 N7 -124.5(5)
C5 N5 C8 N7 81.2(6)
C7 N5 C8 C9 -12.4(6)
C5 N5 C8 C9 -166.6(4)
C7 N6 C9 N8 111.0(5)
C11 N6 C9 N8 -88.8(6)
C7 N6 C9 C8 -1.2(6)
C11 N6 C9 C8 159.1(5)
C10 N8 C9 N6 -122.3(5)
C12 N8 C9 N6 70.6(6)
C10 N8 C9 C8 -9.7(6)
C12 N8 C9 C8 -176.7(5)
N7 C8 C9 N6 128.2(4)
N5 C8 C9 N6 7.8(5)
N7 C8 C9 N8 7.5(5)
N5 C8 C9 N8 -112.9(5)
C12 N8 C10 O4 -3.7(8)
C9 N8 C10 O4 -170.8(5)
C12 N8 C10 N7 175.0(5)
C9 N8 C10 N7 8.0(6)
C8 N7 C10 O4 176.1(5)
C6 N7 C10 O4 -4.8(8)
C8 N7 C10 N8 -2.5(6)
C6 N7 C10 N8 176.5(5)
C13 N9 C11 N6 112.8(6)
C14 N9 C11 N6 -75.0(6)
C7 N6 C11 N9 -107.3(6)
C9 N6 C11 N9 94.5(6)
C10 N8 C12 N11 119.6(6)
C9 N8 C12 N11 -74.8(7)
C16 N11 C12 N8 -111.7(6)
C14 N11 C12 N8 93.7(6)
C11 N9 C13 O5 2.2(8)
C14 N9 C13 O5 -170.7(5)
C11 N9 C13 N10 -178.2(4)
C14 N9 C13 N10 8.9(6)
C17 N10 C13 O5 14.6(8)
C15 N10 C13 O5 170.6(5)
C17 N10 C13 N9 -164.9(5)
C15 N10 C13 N9 -9.0(6)
C16 N11 C14 N9 115.7(5)
C12 N11 C14 N9 -87.5(6)
C16 N11 C14 C15 3.9(6)
C12 N11 C14 C15 160.8(5)
C13 N9 C14 N11 -117.6(5)
C11 N9 C14 N11 69.6(7)
C13 N9 C14 C15 -5.1(6)
C11 N9 C14 C15 -178.0(5)
C16 N12 C15 N10 -117.5(5)
C18 N12 C15 N10 84.1(6)
C16 N12 C15 C14 -5.3(6)
C18 N12 C15 C14 -163.8(5)
C13 N10 C15 N12 117.7(5)
C17 N10 C15 N12 -86.6(6)
C13 N10 C15 C14 5.6(6)
C17 N10 C15 C14 161.3(5)
N11 C14 C15 N12 0.7(5)
N9 C14 C15 N12 -120.1(5)
N11 C14 C15 N10 120.5(4)
N9 C14 C15 N10 -0.3(5)
C15 N12 C16 O6 -171.7(5)
C18 N12 C16 O6 -13.5(9)
C15 N12 C16 N11 7.9(6)
C18 N12 C16 N11 166.2(5)
C14 N11 C16 O6 172.3(5)
C12 N11 C16 O6 15.0(8)
C14 N11 C16 N12 -7.4(6)
C12 N11 C16 N12 -164.7(5)
C19 N13 C17 N10 108.0(6)
C20 N13 C17 N10 -79.1(7)
C13 N10 C17 N13 -123.1(5)
C15 N10 C17 N13 83.5(7)
C16 N12 C18 N15 120.9(6)
C15 N12 C18 N15 -82.8(7)
C22 N15 C18 N12 -127.5(5)
C20 N15 C18 N12 85.3(6)
C23 N14 C19 O7 8.1(9)
C21 N14 C19 O7 170.3(5)
C23 N14 C19 N13 -170.6(5)
C21 N14 C19 N13 -8.5(6)
C17 N13 C19 O7 -4.3(9)
C20 N13 C19 O7 -177.8(5)
C17 N13 C19 N14 174.5(5)
C20 N13 C19 N14 1.0(6)
C19 N13 C20 N15 -106.0(6)
C17 N13 C20 N15 80.4(7)
C19 N13 C20 C21 6.2(6)
C17 N13 C20 C21 -167.4(5)
C22 N15 C20 N13 125.1(5)
C18 N15 C20 N13 -84.9(7)
C22 N15 C20 C21 12.9(6)
C18 N15 C20 C21 162.9(5)
C22 N16 C21 N14 -107.6(6)
C24 N16 C21 N14 82.1(7)
C22 N16 C21 C20 3.4(6)
C24 N16 C21 C20 -166.9(5)
C19 N14 C21 N16 123.4(6)
C23 N14 C21 N16 -74.5(7)
C19 N14 C21 C20 11.8(6)
C23 N14 C21 C20 173.9(5)
N13 C20 C21 N16 -130.1(4)
N15 C20 C21 N16 -9.5(5)
N13 C20 C21 N14 -10.2(5)
N15 C20 C21 N14 110.3(5)
C21 N16 C22 O8 -172.8(5)
C24 N16 C22 O8 -2.3(9)
C21 N16 C22 N15 4.6(6)
C24 N16 C22 N15 175.1(5)
C18 N15 C22 O8 15.5(8)
C20 N15 C22 O8 166.2(5)
C18 N15 C22 N16 -161.9(5)
C20 N15 C22 N16 -11.3(6)
C25 N17 C23 N14 116.5(6)
C26 N17 C23 N14 -88.7(7)
C19 N14 C23 N17 -118.6(6)
C21 N14 C23 N17 81.1(7)
C22 N16 C24 N19 103.4(7)
C21 N16 C24 N19 -87.2(7)
C28 N19 C24 N16 -115.2(6)
C26 N19 C24 N16 81.0(7)
C29 N18 C25 O9 1.3(9)
C27 N18 C25 O9 177.2(6)
C29 N18 C25 N17 179.5(5)
C27 N18 C25 N17 -4.6(7)
C26 N17 C25 O9 -175.8(5)
C23 N17 C25 O9 -18.8(9)
C26 N17 C25 N18 6.0(7)
C23 N17 C25 N18 162.9(5)
C28 N19 C26 N17 115.5(6)
C24 N19 C26 N17 -79.4(7)
C28 N19 C26 C27 3.2(6)
C24 N19 C26 C27 168.3(5)
C25 N17 C26 N19 -117.3(6)
C23 N17 C26 N19 85.2(7)
C25 N17 C26 C27 -4.9(6)
C23 N17 C26 C27 -162.4(5)
C28 N20 C27 N18 -117.9(6)
C30 N20 C27 N18 77.9(7)
C28 N20 C27 C26 -6.0(6)
C30 N20 C27 C26 -170.2(5)
C25 N18 C27 N20 113.2(6)
C29 N18 C27 N20 -70.9(7)
C25 N18 C27 C26 1.4(6)
C29 N18 C27 C26 177.4(5)
N19 C26 C27 N20 1.6(6)
N17 C26 C27 N20 -118.8(5)
N19 C26 C27 N18 122.4(5)
N17 C26 C27 N18 2.0(6)
C26 N19 C28 O10 172.4(6)
C24 N19 C28 O10 7.2(10)
C26 N19 C28 N20 -6.9(7)
C24 N19 C28 N20 -172.1(5)
C27 N20 C28 O10 -171.2(6)
C30 N20 C28 O10 -6.6(9)
C27 N20 C28 N19 8.1(7)
C30 N20 C28 N19 172.7(5)
C25 N18 C29 N21 -99.6(7)
C27 N18 C29 N21 84.9(7)
C31 N21 C29 N18 108.6(6)
C32 N21 C29 N18 -89.9(7)
C28 N20 C30 N23 106.3(6)
C27 N20 C30 N23 -90.9(7)
C34 N23 C30 N20 -92.7(6)
C32 N23 C30 N20 82.8(7)
C32 N21 C31 O11 -166.5(5)
C29 N21 C31 O11 -2.9(9)
C32 N21 C31 N22 12.4(6)
C29 N21 C31 N22 175.9(5)
C35 N22 C31 O11 13.1(8)
C33 N22 C31 O11 172.2(5)
C35 N22 C31 N21 -165.8(4)
C33 N22 C31 N21 -6.7(6)
C31 N21 C32 N23 -124.2(5)
C29 N21 C32 N23 72.7(7)
C31 N21 C32 C33 -12.3(6)
C29 N21 C32 C33 -175.4(5)
C34 N23 C32 N21 107.6(5)
C30 N23 C32 N21 -68.3(7)
C34 N23 C32 C33 -4.4(6)
C30 N23 C32 C33 179.6(5)
C34 N24 C33 N22 -123.8(5)
C36 N24 C33 N22 77.6(6)
C34 N24 C33 C32 -11.6(6)
C36 N24 C33 C32 -170.2(4)
C31 N22 C33 N24 111.6(5)
C35 N22 C33 N24 -89.1(6)
C31 N22 C33 C32 -0.9(5)
C35 N22 C33 C32 158.3(4)
N21 C32 C33 N24 -112.2(4)
N23 C32 C33 N24 9.3(5)
N21 C32 C33 N22 7.6(5)
N23 C32 C33 N22 129.1(4)
C32 N23 C34 O12 177.0(5)
C30 N23 C34 O12 -6.9(8)
C32 N23 C34 N24 -2.6(6)
C30 N23 C34 N24 173.5(5)
C36 N24 C34 O12 -11.4(8)
C33 N24 C34 O12 -170.3(5)
C36 N24 C34 N23 168.1(4)
C33 N24 C34 N23 9.2(6)
C31 N22 C35 N25 -115.4(5)
C33 N22 C35 N25 87.9(6)
C37 N25 C35 N22 119.5(5)
C38 N25 C35 N22 -76.3(6)
C34 N24 C36 N27 125.4(5)
C33 N24 C36 N27 -78.2(6)
C40 N27 C36 N24 -122.9(5)
C38 N27 C36 N24 90.4(5)
C35 N25 C37 O13 -12.3(8)
C38 N25 C37 O13 -178.1(5)
C35 N25 C37 N26 170.7(4)
C38 N25 C37 N26 4.9(6)
C39 N26 C37 O13 177.2(5)
C41 N26 C37 O13 14.0(8)
C39 N26 C37 N25 -5.7(6)
C41 N26 C37 N25 -169.0(4)
C40 N27 C38 N25 118.8(5)
C36 N27 C38 N25 -91.3(6)
C40 N27 C38 C39 6.3(5)
C36 N27 C38 C39 156.1(5)
C37 N25 C38 N27 -115.4(5)
C35 N25 C38 N27 78.9(6)
C37 N25 C38 C39 -2.3(5)
C35 N25 C38 C39 -168.0(4)
C37 N26 C39 N28 115.1(5)
C41 N26 C39 N28 -81.7(6)
C37 N26 C39 C38 4.1(5)
C41 N26 C39 C38 167.4(4)
C40 N28 C39 N26 -118.1(5)
C42 N28 C39 N26 89.8(6)
C40 N28 C39 C38 -7.0(6)
C42 N28 C39 C38 -159.1(4)
N27 C38 C39 N26 118.8(4)
N25 C38 C39 N26 -1.1(5)
N27 C38 C39 N28 0.4(5)
N25 C38 C39 N28 -119.5(4)
C39 N28 C40 O14 -169.0(5)
C42 N28 C40 O14 -17.3(8)
C39 N28 C40 N27 11.3(6)
C42 N28 C40 N27 163.1(4)
C38 N27 C40 O14 169.4(5)
C36 N27 C40 O14 19.9(8)
C38 N27 C40 N28 -11.0(6)
C36 N27 C40 N28 -160.5(4)
C1 N1 C41 N26 107.5(6)
C2 N1 C41 N26 -86.2(6)
C37 N26 C41 N1 -118.5(5)
C39 N26 C41 N1 80.0(6)
C40 N28 C42 N3 120.9(5)
C39 N28 C42 N3 -89.8(5)
C4 N3 C42 N28 -128.3(5)
C2 N3 C42 N28 80.7(6)
C45 N29 C43 O15 -174.5(5)
C83 N29 C43 O15 -12.5(8)
C45 N29 C43 N30 5.9(6)
C83 N29 C43 N30 167.8(5)
C47 N30 C43 O15 2.9(8)
C44 N30 C43 O15 172.7(5)
C47 N30 C43 N29 -177.4(4)
C44 N30 C43 N29 -7.7(6)
C43 N30 C44 N32 116.9(5)
C47 N30 C44 N32 -73.5(6)
C43 N30 C44 C45 6.1(5)
C47 N30 C44 C45 175.6(4)
C46 N32 C44 N30 -113.1(5)
C48 N32 C44 N30 85.0(6)
C46 N32 C44 C45 -2.6(6)
C48 N32 C44 C45 -164.5(5)
C43 N29 C45 N31 -114.1(5)
C83 N29 C45 N31 84.1(6)
C43 N29 C45 C44 -2.0(5)
C83 N29 C45 C44 -163.8(4)
C46 N31 C45 N29 117.9(5)
C84 N31 C45 N29 -80.6(6)
C46 N31 C45 C44 5.5(6)
C84 N31 C45 C44 167.0(5)
N30 C44 C45 N29 -2.4(5)
N32 C44 C45 N29 -121.9(4)
N30 C44 C45 N31 117.9(4)
N32 C44 C45 N31 -1.6(5)
C84 N31 C46 O16 10.2(8)
C45 N31 C46 O16 171.9(5)
C84 N31 C46 N32 -169.0(5)
C45 N31 C46 N32 -7.3(6)
C48 N32 C46 O16 -10.8(8)
C44 N32 C46 O16 -173.1(5)
C48 N32 C46 N31 168.5(5)
C44 N32 C46 N31 6.1(6)
C43 N30 C47 N33 -114.1(5)
C44 N30 C47 N33 77.3(6)
C49 N33 C47 N30 116.6(5)
C50 N33 C47 N30 -88.3(6)
C52 N35 C48 N32 -118.1(5)
C50 N35 C48 N32 79.5(6)
C46 N32 C48 N35 109.9(5)
C44 N32 C48 N35 -89.7(6)
C53 N34 C49 O17 -1.5(8)
C51 N34 C49 O17 171.9(5)
C53 N34 C49 N33 -179.7(4)
C51 N34 C49 N33 -6.3(6)
C50 N33 C49 O17 -172.0(5)
C47 N33 C49 O17 -14.5(8)
C50 N33 C49 N34 6.3(6)
C47 N33 C49 N34 163.7(4)
C52 N35 C50 N33 118.4(5)
C48 N35 C50 N33 -77.7(6)
C52 N35 C50 C51 5.7(6)
C48 N35 C50 C51 169.6(5)
C49 N33 C50 N35 -115.9(5)
C47 N33 C50 N35 86.9(6)
C49 N33 C50 C51 -3.7(5)
C47 N33 C50 C51 -160.9(4)
C52 N36 C51 N34 -116.7(5)
C54 N36 C51 N34 73.8(6)
C52 N36 C51 C50 -4.6(6)
C54 N36 C51 C50 -174.1(5)
C49 N34 C51 N36 116.4(5)
C53 N34 C51 N36 -70.3(6)
C49 N34 C51 C50 3.9(5)
C53 N34 C51 C50 177.1(4)
N35 C50 C51 N36 -0.6(5)
N33 C50 C51 N36 -121.1(4)
N35 C50 C51 N34 120.4(4)
N33 C50 C51 N34 -0.1(5)
C50 N35 C52 O18 171.7(5)
C48 N35 C52 O18 7.8(9)
C50 N35 C52 N36 -8.8(6)
C48 N35 C52 N36 -172.6(5)
C54 N36 C52 O18 -2.4(8)
C51 N36 C52 O18 -172.2(5)
C54 N36 C52 N35 178.0(5)
C51 N36 C52 N35 8.2(6)
C55 N37 C53 N34 111.3(5)
C56 N37 C53 N34 -91.3(6)
C49 N34 C53 N37 -100.9(6)
C51 N34 C53 N37 86.6(6)
C58 N39 C54 N36 -95.4(6)
C56 N39 C54 N36 84.1(6)
C52 N36 C54 N39 103.5(6)
C51 N36 C54 N39 -88.1(6)
C53 N37 C55 O19 -9.2(8)
C56 N37 C55 O19 -168.8(5)
C53 N37 C55 N38 170.2(4)
C56 N37 C55 N38 10.6(6)
C59 N38 C55 O19 7.8(8)
C57 N38 C55 O19 177.0(5)
C59 N38 C55 N37 -171.6(5)
C57 N38 C55 N37 -2.4(6)
C58 N39 C56 N37 108.7(5)
C54 N39 C56 N37 -70.9(6)
C58 N39 C56 C57 -2.2(5)
C54 N39 C56 C57 178.3(4)
C55 N37 C56 N39 -125.2(5)
C53 N37 C56 N39 75.6(6)
C55 N37 C56 C57 -13.7(6)
C53 N37 C56 C57 -172.9(4)
C55 N38 C57 N40 106.2(5)
C59 N38 C57 N40 -84.9(6)
C55 N38 C57 C56 -6.0(6)
C59 N38 C57 C56 162.9(5)
C58 N40 C57 N38 -130.5(5)
C60 N40 C57 N38 82.7(6)
C58 N40 C57 C56 -17.8(5)
C60 N40 C57 C56 -164.6(4)
N39 C56 C57 N38 131.8(4)
N37 C56 C57 N38 11.2(5)
N39 C56 C57 N40 11.6(5)
N37 C56 C57 N40 -109.0(4)
C60 N40 C58 O20 -15.7(8)
C57 N40 C58 O20 -163.5(5)
C60 N40 C58 N39 165.1(4)
C57 N40 C58 N39 17.3(6)
C54 N39 C58 O20 -8.9(8)
C56 N39 C58 O20 171.6(5)
C54 N39 C58 N40 170.4(4)
C56 N39 C58 N40 -9.2(6)
C61 N41 C59 N38 129.0(5)
C62 N41 C59 N38 -79.5(6)
C55 N38 C59 N41 -111.2(5)
C57 N38 C59 N41 81.0(6)
C64 N43 C60 N40 -122.6(5)
C62 N43 C60 N40 84.7(6)
C58 N40 C60 N43 135.8(5)
C57 N40 C60 N43 -80.5(6)
C65 N42 C61 O21 3.2(9)
C63 N42 C61 O21 177.4(5)
C65 N42 C61 N41 -177.3(5)
C63 N42 C61 N41 -3.1(6)
C59 N41 C61 O21 -21.6(8)
C62 N41 C61 O21 -175.4(5)
C59 N41 C61 N42 158.9(5)
C62 N41 C61 N42 5.1(6)
C64 N43 C62 N41 112.9(5)
C60 N43 C62 N41 -91.9(5)
C64 N43 C62 C63 0.2(5)
C60 N43 C62 C63 155.5(4)
C61 N41 C62 N43 -117.6(5)
C59 N41 C62 N43 88.4(6)
C61 N41 C62 C63 -4.9(6)
C59 N41 C62 C63 -158.9(4)
C61 N42 C63 N44 111.4(5)
C65 N42 C63 N44 -74.4(6)
C61 N42 C63 C62 0.0(6)
C65 N42 C63 C62 174.3(5)
C64 N44 C63 N42 -117.2(5)
C66 N44 C63 N42 91.3(6)
C64 N44 C63 C62 -6.5(5)
C66 N44 C63 C62 -158.0(4)
N43 C62 C63 N42 122.6(4)
N41 C62 C63 N42 2.8(5)
N43 C62 C63 N44 3.7(5)
N41 C62 C63 N44 -116.1(4)
C62 N43 C64 O22 176.6(5)
C60 N43 C64 O22 21.8(8)
C62 N43 C64 N44 -4.4(6)
C60 N43 C64 N44 -159.2(4)
C66 N44 C64 O22 -23.0(8)
C63 N44 C64 O22 -174.0(5)
C66 N44 C64 N43 158.0(4)
C63 N44 C64 N43 7.0(6)
C61 N42 C65 N45 -110.9(6)
C63 N42 C65 N45 75.5(6)
C67 N45 C65 N42 110.5(6)
C68 N45 C65 N42 -93.0(6)
C70 N47 C66 N44 -116.1(5)
C68 N47 C66 N44 74.8(6)
C64 N44 C66 N47 117.7(5)
C63 N44 C66 N47 -93.8(6)
C69 N46 C67 O23 171.1(5)
C71 N46 C67 O23 6.8(8)
C69 N46 C67 N45 -8.9(6)
C71 N46 C67 N45 -173.2(5)
C68 N45 C67 O23 -173.9(5)
C65 N45 C67 O23 -15.1(8)
C68 N45 C67 N46 6.0(6)
C65 N45 C67 N46 164.9(5)
C67 N45 C68 N47 -112.8(5)
C65 N45 C68 N47 88.7(6)
C67 N45 C68 C69 -1.1(6)
C65 N45 C68 C69 -159.7(5)
C70 N47 C68 N45 119.7(5)
C66 N47 C68 N45 -70.3(7)
C70 N47 C68 C69 7.8(6)
C66 N47 C68 C69 177.8(5)
C70 N48 C69 N46 -110.0(5)
C72 N48 C69 N46 70.4(7)
C70 N48 C69 C68 1.9(6)
C72 N48 C69 C68 -177.7(5)
C67 N46 C69 N48 119.8(5)
C71 N46 C69 N48 -76.4(7)
C67 N46 C69 C68 7.8(6)
C71 N46 C69 C68 171.6(5)
N45 C68 C69 N48 -125.6(4)
N47 C68 C69 N48 -5.6(5)
N45 C68 C69 N46 -3.8(5)
N47 C68 C69 N46 116.2(4)
C69 N48 C70 O24 -176.3(5)
C72 N48 C70 O24 3.3(8)
C69 N48 C70 N47 2.9(6)
C72 N48 C70 N47 -177.5(4)
C68 N47 C70 O24 172.2(5)
C66 N47 C70 O24 2.0(8)
C68 N47 C70 N48 -7.0(6)
C66 N47 C70 N48 -177.2(4)
C67 N46 C71 N49 -107.9(6)
C69 N46 C71 N49 89.7(7)
C73 N49 C71 N46 102.9(6)
C74 N49 C71 N46 -84.6(6)
C76 N51 C72 N48 -103.6(6)
C74 N51 C72 N48 91.1(6)
C70 N48 C72 N51 97.5(6)
C69 N48 C72 N51 -82.9(6)
C74 N49 C73 O25 -175.2(5)
C71 N49 C73 O25 -2.0(8)
C74 N49 C73 N50 5.2(6)
C71 N49 C73 N50 178.5(5)
C77 N50 C73 O25 17.5(8)
C75 N50 C73 O25 174.9(5)
C77 N50 C73 N49 -162.9(5)
C75 N50 C73 N49 -5.5(6)
C73 N49 C74 N51 -114.8(5)
C71 N49 C74 N51 72.0(7)
C73 N49 C74 C75 -2.8(6)
C71 N49 C74 C75 -176.0(5)
C76 N51 C74 N49 114.7(5)
C72 N51 C74 N49 -78.5(6)
C76 N51 C74 C75 3.1(6)
C72 N51 C74 C75 169.8(5)
C76 N52 C75 N50 -116.2(5)
C78 N52 C75 N50 78.0(6)
C76 N52 C75 C74 -4.2(6)
C78 N52 C75 C74 -169.9(5)
C73 N50 C75 N52 115.5(5)
C77 N50 C75 N52 -87.2(6)
C73 N50 C75 C74 3.6(5)
C77 N50 C75 C74 160.9(4)
N49 C74 C75 N52 -119.5(4)
N51 C74 C75 N52 0.6(5)
N49 C74 C75 N50 -0.5(5)
N51 C74 C75 N50 119.6(4)
C78 N52 C76 O26 -6.8(9)
C75 N52 C76 O26 -172.7(5)
C78 N52 C76 N51 172.2(5)
C75 N52 C76 N51 6.3(6)
C72 N51 C76 O26 6.3(8)
C74 N51 C76 O26 173.2(5)
C72 N51 C76 N52 -172.7(5)
C74 N51 C76 N52 -5.8(6)
C79 N53 C77 N50 120.0(5)
C80 N53 C77 N50 -77.5(6)
C73 N50 C77 N53 -116.6(5)
C75 N50 C77 N53 88.5(6)
C76 N52 C78 N55 116.0(5)
C75 N52 C78 N55 -79.6(6)
C82 N55 C78 N52 -112.4(5)
C80 N55 C78 N52 89.1(6)
C81 N54 C79 O27 173.0(5)
C83 N54 C79 O27 6.2(9)
C81 N54 C79 N53 -5.0(6)
C83 N54 C79 N53 -171.9(4)
C77 N53 C79 O27 -6.0(8)
C80 N53 C79 O27 -170.4(5)
C77 N53 C79 N54 172.1(5)
C80 N53 C79 N54 7.6(6)
C82 N55 C80 N53 112.5(5)
C78 N55 C80 N53 -86.8(6)
C82 N55 C80 C81 0.1(6)
C78 N55 C80 C81 160.8(5)
C79 N53 C80 N55 -119.9(5)
C77 N53 C80 N55 75.9(6)
C79 N53 C80 C81 -7.0(5)
C77 N53 C80 C81 -171.2(4)
C79 N54 C81 N56 112.3(5)
C83 N54 C81 N56 -81.1(6)
C79 N54 C81 C80 0.6(6)
C83 N54 C81 C80 167.2(4)
C82 N56 C81 N54 -118.3(5)
C84 N56 C81 N54 84.7(6)
C82 N56 C81 C80 -6.5(6)
C84 N56 C81 C80 -163.6(5)
N55 C80 C81 N54 123.8(4)
N53 C80 C81 N54 3.7(5)
N55 C80 C81 N56 3.7(5)
N53 C80 C81 N56 -116.4(4)
C84 N56 C82 O28 -16.0(9)
C81 N56 C82 O28 -173.1(5)
C84 N56 C82 N55 164.1(5)
C81 N56 C82 N55 6.9(6)
C80 N55 C82 O28 175.8(5)
C78 N55 C82 O28 15.2(8)
C80 N55 C82 N56 -4.2(6)
C78 N55 C82 N56 -164.9(5)
C79 N54 C83 N29 -113.6(6)
C81 N54 C83 N29 81.0(6)
C43 N29 C83 N54 115.7(5)
C45 N29 C83 N54 -84.3(6)
C82 N56 C84 N31 119.7(5)
C81 N56 C84 N31 -85.5(6)
C46 N31 C84 N56 -118.4(5)
C45 N31 C84 N56 81.9(6)
C103 C85 C86 C104 179.4(4)
C103 C85 C86 C93 59.4(6)
C103 C85 C86 C87 -58.7(6)
C104 C86 C87 C88 -179.9(4)
C93 C86 C87 C88 -59.2(6)
C85 C86 C87 C88 58.5(6)
C86 C87 C88 N59 -178.5(4)
C86 C87 C88 C92 60.8(5)
C86 C87 C88 C89 -60.1(6)
N59 C88 C89 C103 -179.5(4)
C87 C88 C89 C103 60.2(6)
C92 C88 C89 C103 -60.4(6)
C103 C90 C91 C93 -57.8(6)
C103 C90 C91 C105 -177.8(5)
C103 C90 C91 C92 60.0(6)
N59 C88 C92 C91 178.3(4)
C87 C88 C92 C91 -60.4(5)
C89 C88 C92 C91 60.7(6)
C93 C91 C92 C88 58.9(6)
C105 C91 C92 C88 177.7(5)
C90 C91 C92 C88 -59.5(6)
C105 C91 C93 C86 -179.2(4)
C90 C91 C93 C86 58.6(6)
C92 C91 C93 C86 -58.7(6)
C104 C86 C93 C91 -179.5(4)
C87 C86 C93 C91 59.0(6)
C85 C86 C93 C91 -59.1(6)
C102 C97 C98 C108 -179.7(5)
C102 C97 C98 C99 -58.5(6)
C102 C97 C98 C96 59.6(6)
C106 C96 C98 C97 -58.6(6)
C106 C96 C98 C108 -178.6(5)
C106 C96 C98 C99 60.2(6)
C97 C98 C99 C100 58.6(6)
C108 C98 C99 C100 179.0(5)
C96 C98 C99 C100 -59.9(6)
C98 C99 C100 C101 -60.0(6)
C98 C99 C100 N62 179.1(4)
C98 C99 C100 C94 61.5(6)
C106 C94 C100 C99 -62.5(6)
C106 C94 C100 C101 59.0(6)
C106 C94 C100 N62 178.4(5)
C99 C100 C101 C102 59.5(6)
N62 C100 C101 C102 -179.5(4)
C94 C100 C101 C102 -61.4(6)
C98 C97 C102 C107 178.2(5)
C98 C97 C102 C95 -58.6(6)
C98 C97 C102 C101 57.9(6)
C106 C95 C102 C107 179.1(5)
C106 C95 C102 C97 58.2(6)
C106 C95 C102 C101 -59.3(6)
C100 C101 C102 C107 -176.9(5)
C100 C101 C102 C97 -57.4(6)
C100 C101 C102 C95 59.9(6)
C88 C89 C103 C85 -60.1(6)
C88 C89 C103 C90 60.1(6)
C86 C85 C103 C89 60.2(6)
C86 C85 C103 C90 -59.9(6)
C91 C90 C103 C89 -61.4(6)
C91 C90 C103 C85 58.9(6)
C102 C95 C106 C94 59.7(6)
C102 C95 C106 C96 -58.8(6)
C100 C94 C106 C95 -58.0(6)
C100 C94 C106 C96 61.6(6)
C98 C96 C106 C95 59.0(6)
C98 C96 C106 C94 -61.7(6)
