#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:22:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180136 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103370.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_7103370
loop_
_publ_author_name
'Yoon, Il'
'Miljanić, Ognjen S'
'Benítez, Diego'
'Khan, Saeed I'
'Stoddart, J Fraser'
_publ_section_title
;
 An interdigitated functionally rigid [2]rotaxane.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4561
_journal_page_last               4563
_journal_paper_doi               10.1039/b808005d
_journal_year                    2008
_chemical_formula_moiety         'C56 H62 O6, C36 H32 N4, 4(F6 P),5(C2 H3 N)'
_chemical_formula_sum            'C102 H109 F24 N9 O6 P4'
_chemical_formula_weight         2136.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.064(2)
_cell_angle_beta                 99.6280(10)
_cell_angle_gamma                110.5490(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7352(2)
_cell_length_b                   14.0183(3)
_cell_length_c                   31.6155(6)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.11
_cell_measurement_theta_min      2.84
_cell_volume                     5199.66(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_av_sigmaI/netI    0.1505
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            67667
_diffrn_reflns_theta_full        61.31
_diffrn_reflns_theta_max         61.31
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.542
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.00139(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         15208
_refine_ls_number_restraints     588
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1474P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2640
_reflns_number_gt                5646
_reflns_number_total             15208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808005d.txt
_cod_data_source_block           14PF6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7103370
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2123(5) 0.2673(4) 0.27674(19) 0.0550(15) Uani 1 1 d . . .
N2 N -0.1736(5) -0.0310(4) 0.09966(18) 0.0517(15) Uani 1 1 d . . .
N3 N -0.3005(5) 0.3473(4) 0.0353(2) 0.0582(16) Uani 1 1 d . . .
N4 N 0.0916(5) 0.6505(4) 0.20863(17) 0.0509(14) Uani 1 1 d . . .
C1 C 0.1786(6) 0.6973(5) 0.2481(2) 0.0588(19) Uani 1 1 d . . .
H1A H 0.1454 0.7257 0.2680 0.065 Uiso 1 1 calc R . .
H1B H 0.2426 0.7521 0.2404 0.065 Uiso 1 1 calc R . .
C2 C 0.2184(5) 0.6169(5) 0.2688(2) 0.0511(18) Uani 1 1 d . . .
C3 C 0.1599(5) 0.5570(5) 0.2989(2) 0.0518(18) Uani 1 1 d . . .
H3 H 0.1036 0.5736 0.3090 0.057 Uiso 1 1 calc R . .
C4 C 0.1852(5) 0.4733(5) 0.3137(2) 0.0508(18) Uani 1 1 d . . .
H4 H 0.1454 0.4338 0.3335 0.056 Uiso 1 1 calc R . .
C5 C 0.2697(5) 0.4480(5) 0.2992(2) 0.0507(18) Uani 1 1 d . . .
C6 C 0.3329(6) 0.5112(6) 0.2712(2) 0.060(2) Uani 1 1 d . . .
H6 H 0.3923 0.4970 0.2625 0.066 Uiso 1 1 calc R . .
C7 C 0.3077(5) 0.5941(6) 0.2565(2) 0.059(2) Uani 1 1 d . . .
H7 H 0.3509 0.6358 0.2381 0.065 Uiso 1 1 calc R . .
C8 C 0.2862(6) 0.3491(5) 0.3101(2) 0.0572(19) Uani 1 1 d . . .
H8A H 0.3655 0.3570 0.3113 0.063 Uiso 1 1 calc R . .
H8B H 0.2665 0.3306 0.3381 0.063 Uiso 1 1 calc R . .
C9 C 0.2541(6) 0.2418(5) 0.2435(2) 0.0558(19) Uani 1 1 d . . .
H9 H 0.3320 0.2688 0.2432 0.061 Uiso 1 1 calc R . .
C10 C 0.1821(6) 0.1764(5) 0.2104(2) 0.0563(19) Uani 1 1 d . . .
H10 H 0.2120 0.1585 0.1880 0.062 Uiso 1 1 calc R . .
C11 C 0.0640(6) 0.1356(5) 0.2094(2) 0.0484(17) Uani 1 1 d . . .
C12 C 0.0237(6) 0.1599(5) 0.2453(2) 0.0537(18) Uani 1 1 d . . .
H12 H -0.0533 0.1311 0.2469 0.059 Uiso 1 1 calc R . .
C13 C 0.0989(6) 0.2265(5) 0.2779(2) 0.0557(19) Uani 1 1 d . . .
H13 H 0.0718 0.2439 0.3012 0.061 Uiso 1 1 calc R . .
C14 C -0.0175(6) 0.0738(5) 0.1718(2) 0.0475(17) Uani 1 1 d . . .
C15 C 0.0142(6) 0.0722(5) 0.1318(2) 0.0524(18) Uani 1 1 d . . .
H15 H 0.0895 0.1069 0.1290 0.058 Uiso 1 1 calc R . .
C16 C -0.0634(6) 0.0205(5) 0.0968(2) 0.0527(19) Uani 1 1 d . . .
H16 H -0.0402 0.0206 0.0704 0.058 Uiso 1 1 calc R . .
C17 C -0.2085(6) -0.0329(5) 0.1376(2) 0.0525(18) Uani 1 1 d . . .
H17 H -0.2843 -0.0689 0.1395 0.058 Uiso 1 1 calc R . .
C18 C -0.1328(6) 0.0182(5) 0.1737(2) 0.0512(18) Uani 1 1 d . . .
H18 H -0.1580 0.0161 0.1998 0.056 Uiso 1 1 calc R . .
C19 C -0.2604(6) -0.0795(5) 0.0599(2) 0.0562(19) Uani 1 1 d . . .
H19A H -0.2257 -0.1058 0.0398 0.062 Uiso 1 1 calc R . .
H19B H -0.3230 -0.1360 0.0675 0.062 Uiso 1 1 calc R . .
C20 C -0.3041(6) -0.0008(5) 0.0394(2) 0.0513(18) Uani 1 1 d . . .
C21 C -0.3931(5) 0.0206(5) 0.0541(2) 0.0507(18) Uani 1 1 d . . .
H21 H -0.4329 -0.0213 0.0733 0.056 Uiso 1 1 calc R . .
C22 C -0.4208(6) 0.1025(5) 0.0403(2) 0.0537(18) Uani 1 1 d . . .
H22 H -0.4789 0.1162 0.0504 0.059 Uiso 1 1 calc R . .
C23 C -0.3629(6) 0.1654(5) 0.0113(2) 0.0537(18) Uani 1 1 d . . .
C24 C -0.2808(6) 0.1400(6) -0.0060(2) 0.0595(19) Uani 1 1 d . . .
H24 H -0.2459 0.1782 -0.0272 0.065 Uiso 1 1 calc R . .
C25 C -0.2525(6) 0.0583(5) 0.0085(2) 0.0583(19) Uani 1 1 d . . .
H25 H -0.1972 0.0425 -0.0028 0.064 Uiso 1 1 calc R . .
C26 C -0.3795(6) 0.2650(5) 0.0020(2) 0.069(2) Uani 1 1 d . . .
H26A H -0.4580 0.2576 0.0024 0.076 Uiso 1 1 calc R . .
H26B H -0.3635 0.2840 -0.0264 0.076 Uiso 1 1 calc R . .
C27 C -0.1909(7) 0.3904(6) 0.0320(2) 0.066(2) Uani 1 1 d . . .
H27 H -0.1661 0.3742 0.0078 0.073 Uiso 1 1 calc R . .
C28 C -0.1139(6) 0.4586(5) 0.0639(2) 0.0575(19) Uani 1 1 d . . .
H28 H -0.0386 0.4904 0.0604 0.063 Uiso 1 1 calc R . .
C29 C -0.1477(6) 0.4800(5) 0.1009(2) 0.0522(18) Uani 1 1 d . . .
C30 C -0.2630(7) 0.4359(6) 0.1020(2) 0.062(2) Uani 1 1 d . . .
H30 H -0.2903 0.4516 0.1256 0.068 Uiso 1 1 calc R . .
C31 C -0.3386(7) 0.3693(6) 0.0693(3) 0.065(2) Uani 1 1 d . . .
H31 H -0.4155 0.3402 0.0710 0.072 Uiso 1 1 calc R . .
C32 C -0.0655(6) 0.5441(5) 0.1377(2) 0.0529(18) Uani 1 1 d . . .
C33 C 0.0476(6) 0.5995(5) 0.1352(2) 0.0521(18) Uani 1 1 d . . .
H33 H 0.0715 0.6015 0.1089 0.057 Uiso 1 1 calc R . .
C34 C 0.1235(6) 0.6503(5) 0.1703(2) 0.0539(18) Uani 1 1 d . . .
H34 H 0.1989 0.6857 0.1678 0.059 Uiso 1 1 calc R . .
C35 C -0.0180(6) 0.6004(5) 0.2128(2) 0.0556(19) Uani 1 1 d . . .
H35 H -0.0398 0.6022 0.2393 0.061 Uiso 1 1 calc R . .
C36 C -0.0971(6) 0.5470(5) 0.1780(2) 0.0522(18) Uani 1 1 d . . .
H36 H -0.1721 0.5124 0.1811 0.057 Uiso 1 1 calc R . .
O1 O 0.2701(3) 0.1048(3) -0.40026(13) 0.0539(12) Uani 1 1 d . . .
O2 O 0.1734(4) 0.1674(3) -0.33297(14) 0.0595(13) Uani 1 1 d . . .
O3 O 0.0870(4) 0.1745(3) -0.23132(15) 0.0574(13) Uani 1 1 d . . .
O4 O -0.0947(3) 0.3406(3) 0.24298(14) 0.0501(12) Uani 1 1 d . . .
O5 O -0.0595(3) 0.2827(3) 0.32950(14) 0.0541(12) Uani 1 1 d . . .
O6 O 0.0832(4) 0.4087(3) 0.39994(14) 0.0538(12) Uani 1 1 d . . .
C37 C 0.3018(6) 0.0486(5) -0.4668(2) 0.0544(19) Uani 1 1 d . . .
C38 C 0.3722(6) 0.0672(6) -0.4984(2) 0.064(2) Uani 1 1 d . . .
H38 H 0.3529 0.0194 -0.5215 0.070 Uiso 1 1 calc R . .
C39 C 0.4677(7) 0.1532(7) -0.4962(3) 0.072(2) Uani 1 1 d . . .
H39 H 0.5117 0.1642 -0.5177 0.079 Uiso 1 1 calc R . .
C40 C 0.4974(6) 0.2229(7) -0.4616(3) 0.074(2) Uani 1 1 d . . .
H40 H 0.5626 0.2809 -0.4597 0.081 Uiso 1 1 calc R . .
C41 C 0.4316(6) 0.2087(6) -0.4290(2) 0.060(2) Uani 1 1 d . . .
C42 C 0.3369(6) 0.1226(6) -0.4331(2) 0.0511(18) Uani 1 1 d . . .
C43 C 0.1837(6) 0.1488(6) -0.4075(2) 0.0580(19) Uani 1 1 d . . .
H43A H 0.1378 0.1263 -0.4359 0.064 Uiso 1 1 calc R . .
H43B H 0.2183 0.2227 -0.4059 0.064 Uiso 1 1 calc R . .
C44 C 0.1099(6) 0.1159(6) -0.3738(2) 0.062(2) Uani 1 1 d . . .
H44A H 0.0419 0.1328 -0.3816 0.068 Uiso 1 1 calc R . .
H44B H 0.0868 0.0426 -0.3718 0.068 Uiso 1 1 calc R . .
C45 C 0.1012(6) 0.1431(6) -0.3011(2) 0.061(2) Uani 1 1 d . . .
H45A H 0.0718 0.0699 -0.2985 0.067 Uiso 1 1 calc R . .
H45B H 0.0372 0.1655 -0.3094 0.067 Uiso 1 1 calc R . .
C46 C 0.1701(5) 0.1962(5) -0.2592(2) 0.0559(19) Uani 1 1 d . . .
H46A H 0.2293 0.1690 -0.2488 0.061 Uiso 1 1 calc R . .
H46B H 0.2049 0.2690 -0.2618 0.061 Uiso 1 1 calc R . .
C47 C 0.1230(6) 0.2094(5) -0.1890(2) 0.0466(17) Uani 1 1 d . . .
C48 C 0.2309(6) 0.2688(5) -0.1710(2) 0.0518(18) Uani 1 1 d . . .
H48 H 0.2879 0.2887 -0.1875 0.057 Uiso 1 1 calc R . .
C49 C 0.2557(6) 0.2999(5) -0.1274(2) 0.0571(19) Uani 1 1 d . . .
H49 H 0.3303 0.3394 -0.1152 0.063 Uiso 1 1 calc R . .
C50 C 0.1734(6) 0.2739(5) -0.1018(2) 0.0515(18) Uani 1 1 d . . .
H50 H 0.1917 0.2964 -0.0729 0.057 Uiso 1 1 calc R . .
C51 C 0.0590(5) 0.2115(5) -0.1208(2) 0.0469(17) Uani 1 1 d . . .
C52 C 0.0323(5) 0.1811(5) -0.1646(2) 0.0429(16) Uani 1 1 d . . .
C53 C -0.0819(5) 0.1197(5) -0.1837(2) 0.0483(17) Uani 1 1 d . . .
H53 H -0.0991 0.0982 -0.2127 0.053 Uiso 1 1 calc R . .
C54 C -0.1658(6) 0.0927(5) -0.1591(2) 0.0544(19) Uani 1 1 d . . .
H54 H -0.2404 0.0542 -0.1717 0.060 Uiso 1 1 calc R . .
C55 C -0.1402(6) 0.1224(5) -0.1157(2) 0.0547(19) Uani 1 1 d . . .
H55 H -0.1982 0.1021 -0.0996 0.060 Uiso 1 1 calc R . .
C56 C -0.0309(6) 0.1816(5) -0.0955(2) 0.0513(18) Uani 1 1 d . . .
C57 C -0.0098(6) 0.2106(5) -0.0510(3) 0.0563(19) Uani 1 1 d . . .
C58 C 0.0015(5) 0.2329(5) -0.0135(3) 0.0560(19) Uani 1 1 d . . .
C59 C 0.0110(6) 0.2573(5) 0.0301(3) 0.062(2) Uani 1 1 d . . .
C60 C 0.0172(6) 0.2778(5) 0.0672(3) 0.0544(19) Uani 1 1 d . . .
C61 C 0.0353(6) 0.3085(5) 0.1111(2) 0.0490(17) Uani 1 1 d . . .
C62 C 0.1442(6) 0.3636(5) 0.1319(2) 0.0557(19) Uani 1 1 d . . .
H62 H 0.2045 0.3741 0.1173 0.061 Uiso 1 1 calc R . .
C63 C 0.1667(6) 0.4041(5) 0.1740(2) 0.0524(18) Uani 1 1 d . . .
H63 H 0.2410 0.4431 0.1867 0.058 Uiso 1 1 calc R . .
C64 C 0.0792(6) 0.3869(5) 0.1972(2) 0.0499(17) Uani 1 1 d . . .
H64 H 0.0946 0.4146 0.2253 0.055 Uiso 1 1 calc R . .
C65 C -0.0343(5) 0.3265(5) 0.1778(2) 0.0454(17) Uani 1 1 d . . .
C66 C -0.0585(5) 0.2871(5) 0.1343(2) 0.0452(17) Uani 1 1 d . . .
C67 C -0.1719(5) 0.2262(5) 0.1154(2) 0.0471(17) Uani 1 1 d . . .
H67 H -0.1884 0.2002 0.0870 0.052 Uiso 1 1 calc R . .
C68 C -0.2565(5) 0.2061(5) 0.1391(2) 0.0513(18) Uani 1 1 d . . .
H68 H -0.3305 0.1662 0.1265 0.056 Uiso 1 1 calc R . .
C69 C -0.2355(6) 0.2437(5) 0.1821(2) 0.0516(18) Uani 1 1 d . . .
H69 H -0.2949 0.2287 0.1975 0.057 Uiso 1 1 calc R . .
C70 C -0.1262(6) 0.3029(5) 0.2013(2) 0.0464(17) Uani 1 1 d . . .
C71 C -0.1821(5) 0.3119(5) 0.2693(2) 0.0518(18) Uani 1 1 d . . .
H71A H -0.2226 0.2387 0.2660 0.057 Uiso 1 1 calc R . .
H71B H -0.2365 0.3454 0.2605 0.057 Uiso 1 1 calc R . .
C72 C -0.1270(5) 0.3433(5) 0.3152(2) 0.0538(18) Uani 1 1 d . . .
H72A H -0.0791 0.4150 0.3179 0.059 Uiso 1 1 calc R . .
H72B H -0.1849 0.3338 0.3328 0.059 Uiso 1 1 calc R . .
C73 C -0.0661(6) 0.2509(6) 0.3726(2) 0.060(2) Uani 1 1 d . . .
H73A H -0.0202 0.2086 0.3795 0.066 Uiso 1 1 calc R . .
H73B H -0.1444 0.2095 0.3739 0.066 Uiso 1 1 calc R . .
C74 C -0.0257(6) 0.3395(5) 0.4059(2) 0.063(2) Uani 1 1 d . . .
H74A H -0.0800 0.3744 0.4031 0.069 Uiso 1 1 calc R . .
H74B H -0.0199 0.3148 0.4346 0.069 Uiso 1 1 calc R . .
C75 C 0.1511(6) 0.4650(6) 0.4372(2) 0.0532(18) Uani 1 1 d . . .
C76 C 0.2306(6) 0.4283(6) 0.4602(2) 0.0579(19) Uani 1 1 d . . .
C77 C 0.2997(7) 0.4862(7) 0.4972(3) 0.074(2) Uani 1 1 d . . .
H77 H 0.3533 0.4633 0.5132 0.082 Uiso 1 1 calc R . .
C78 C 0.2908(7) 0.5749(8) 0.5106(3) 0.084(3) Uani 1 1 d . . .
H78 H 0.3368 0.6111 0.5357 0.092 Uiso 1 1 calc R . .
C79 C 0.2139(7) 0.6103(6) 0.4870(3) 0.075(2) Uani 1 1 d . . .
H79 H 0.2084 0.6710 0.4963 0.082 Uiso 1 1 calc R . .
C80 C 0.1430(6) 0.5581(6) 0.4491(2) 0.0591(19) Uani 1 1 d . . .
C81 C 0.4693(8) 0.2835(8) -0.3905(3) 0.109(2) Uani 1 1 d . . .
H81 H 0.4111 0.2607 -0.3723 0.120 Uiso 1 1 calc R . .
C82 C 0.2008(7) -0.0469(6) -0.4696(2) 0.068(2) Uani 1 1 d . . .
H82 H 0.1593 -0.0412 -0.4469 0.074 Uiso 1 1 calc R . .
C83 C 0.2416(6) 0.3301(6) 0.4469(3) 0.067(2) Uani 1 1 d . . .
H83 H 0.1930 0.3070 0.4187 0.074 Uiso 1 1 calc R . .
C84 C 0.0586(6) 0.5994(6) 0.4214(3) 0.071(2) Uani 1 1 d . . .
H84 H 0.0195 0.5515 0.3963 0.078 Uiso 1 1 calc R . .
C85 C 0.2407(7) -0.1374(6) -0.4609(3) 0.096(3) Uani 1 1 d . . .
H85A H 0.2861 -0.1420 -0.4816 0.105 Uiso 1 1 calc R . .
H85B H 0.1756 -0.1993 -0.4630 0.105 Uiso 1 1 calc R . .
H85C H 0.2854 -0.1275 -0.4325 0.105 Uiso 1 1 calc R . .
C86 C 0.1195(7) -0.0661(6) -0.5119(3) 0.094(3) Uani 1 1 d . . .
H86A H 0.0908 -0.0114 -0.5159 0.103 Uiso 1 1 calc R . .
H86B H 0.0572 -0.1294 -0.5119 0.103 Uiso 1 1 calc R . .
H86C H 0.1588 -0.0699 -0.5349 0.103 Uiso 1 1 calc R . .
C87 C 0.4816(8) 0.3943(7) -0.4019(3) 0.109(2) Uani 1 1 d . . .
H87A H 0.5370 0.4183 -0.4203 0.120 Uiso 1 1 calc R . .
H87B H 0.5059 0.4378 -0.3759 0.120 Uiso 1 1 calc R . .
H87C H 0.4094 0.3951 -0.4163 0.120 Uiso 1 1 calc R . .
C88 C 0.3631(7) 0.3422(7) 0.4416(3) 0.095(3) Uani 1 1 d . . .
H88A H 0.3857 0.3884 0.4197 0.104 Uiso 1 1 calc R . .
H88B H 0.3652 0.2769 0.4336 0.104 Uiso 1 1 calc R . .
H88C H 0.4144 0.3688 0.4683 0.104 Uiso 1 1 calc R . .
C89 C 0.1976(7) 0.2473(6) 0.4770(3) 0.103(3) Uani 1 1 d . . .
H89A H 0.2406 0.2686 0.5055 0.113 Uiso 1 1 calc R . .
H89B H 0.2055 0.1856 0.4674 0.113 Uiso 1 1 calc R . .
H89C H 0.1187 0.2353 0.4772 0.113 Uiso 1 1 calc R . .
C90 C 0.1211(7) 0.7016(6) 0.4058(3) 0.089(3) Uani 1 1 d . . .
H90A H 0.1607 0.7494 0.4300 0.098 Uiso 1 1 calc R . .
H90B H 0.0674 0.7256 0.3883 0.098 Uiso 1 1 calc R . .
H90C H 0.1748 0.6949 0.3891 0.098 Uiso 1 1 calc R . .
C91 C -0.0317(7) 0.6070(7) 0.4467(3) 0.103(3) Uani 1 1 d . . .
H91A H -0.0774 0.5399 0.4531 0.114 Uiso 1 1 calc R . .
H91B H -0.0795 0.6378 0.4297 0.114 Uiso 1 1 calc R . .
H91C H 0.0054 0.6480 0.4729 0.114 Uiso 1 1 calc R . .
C92 C 0.5797(7) 0.2820(7) -0.3646(3) 0.109(2) Uani 1 1 d . . .
H92A H 0.5726 0.2128 -0.3592 0.120 Uiso 1 1 calc R . .
H92B H 0.5962 0.3209 -0.3377 0.120 Uiso 1 1 calc R . .
H92C H 0.6405 0.3113 -0.3803 0.120 Uiso 1 1 calc R . .
P1 P 0.55678(12) 0.24984(13) 0.35783(5) 0.0681(6) Uani 1 1 d D . .
F1 F 0.5811(2) 0.14885(19) 0.34863(9) 0.1121(17) Uani 1 1 d D . .
F2 F 0.5324(2) 0.35092(18) 0.36699(9) 0.0889(14) Uani 1 1 d D . .
F3 F 0.68137(19) 0.2995(2) 0.38545(8) 0.0952(16) Uani 1 1 d D . .
F4 F 0.43219(19) 0.2003(2) 0.33016(8) 0.0886(14) Uani 1 1 d D . .
F5 F 0.6039(2) 0.2951(2) 0.31585(7) 0.0954(15) Uani 1 1 d D . .
F6 F 0.5096(2) 0.2047(2) 0.39978(8) 0.1003(16) Uani 1 1 d D . .
P2 P 0.5568(7) 0.4515(6) 0.2064(2) 0.0635(19) Uani 0.63 1 d PD A 1
F7 F 0.5741(10) 0.3484(7) 0.1953(4) 0.101(3) Uani 0.63 1 d PD A 1
F8 F 0.5416(10) 0.5532(7) 0.2203(4) 0.101(3) Uani 0.63 1 d PD A 1
F9 F 0.6882(8) 0.5001(9) 0.2282(3) 0.092(3) Uani 0.63 1 d PD A 1
F10 F 0.4258(8) 0.4041(10) 0.1839(4) 0.087(4) Uani 0.63 1 d PD A 1
F11 F 0.5897(7) 0.4986(7) 0.1624(3) 0.071(2) Uani 0.63 1 d PD A 1
F12 F 0.5222(8) 0.4075(8) 0.2501(3) 0.071(2) Uani 0.63 1 d PD A 1
P2A P 0.5337(12) 0.4181(12) 0.1926(5) 0.089(5) Uani 0.37 1 d PD B 2
F7A F 0.518(2) 0.5225(15) 0.2044(7) 0.133(6) Uani 0.37 1 d PD B 2
F8A F 0.5488(17) 0.3164(14) 0.1777(6) 0.133(6) Uani 0.37 1 d PD B 2
F9A F 0.6683(12) 0.4615(18) 0.2089(7) 0.127(8) Uani 0.37 1 d PD B 2
F10A F 0.3988(14) 0.371(2) 0.1759(9) 0.127(8) Uani 0.37 1 d PD B 2
F11A F 0.5543(15) 0.4554(16) 0.1473(5) 0.133(6) Uani 0.37 1 d PD B 2
F12A F 0.5158(19) 0.3787(19) 0.2380(6) 0.133(6) Uani 0.37 1 d PD B 2
P3 P 0.4664(2) 0.8359(2) 0.15989(9) 0.1029(10) Uani 1 1 d DU . .
F13 F 0.4068(4) 0.8561(5) 0.19749(17) 0.1235(15) Uani 1 1 d DU C .
F14 F 0.5229(4) 0.8126(5) 0.12153(17) 0.1235(15) Uani 1 1 d DU C .
F15 F 0.5784(8) 0.8440(12) 0.1910(3) 0.121(3) Uani 0.54 1 d PDU C 1
F16 F 0.3492(8) 0.8042(11) 0.1239(3) 0.121(3) Uani 0.54 1 d PDU C 1
F17 F 0.5032(12) 0.9426(7) 0.1470(4) 0.118(3) Uani 0.54 1 d PDU C 1
F18 F 0.4208(11) 0.7117(6) 0.1668(4) 0.118(3) Uani 0.54 1 d PDU C 1
F15A F 0.5812(9) 0.9391(10) 0.1793(5) 0.146(5) Uani 0.46 1 d PDU C 2
F16A F 0.3536(10) 0.7569(11) 0.1478(5) 0.146(5) Uani 0.46 1 d PDU C 2
F17A F 0.4210(12) 0.9225(11) 0.1366(5) 0.147(5) Uani 0.46 1 d PDU C 2
F18A F 0.5169(13) 0.7747(13) 0.1922(5) 0.147(5) Uani 0.46 1 d PDU C 2
P4 P 0.3087(4) 0.1691(3) 0.07877(14) 0.0727(13) Uani 0.50 1 d PDU D 1
F19 F 0.2837(8) 0.2680(7) 0.0752(3) 0.113(2) Uani 0.50 1 d PDU D 1
F20 F 0.3352(8) 0.0673(7) 0.0810(3) 0.113(2) Uani 0.50 1 d PDU D 1
F21 F 0.4376(6) 0.2276(6) 0.0992(3) 0.0755(18) Uani 0.50 1 d PDU D 1
F22 F 0.1801(6) 0.1074(6) 0.0563(3) 0.0755(18) Uani 0.50 1 d PDU D 1
F23 F 0.3461(7) 0.1834(7) 0.0329(3) 0.101(2) Uani 0.50 1 d PDU D 1
F24 F 0.2792(7) 0.1590(7) 0.1240(3) 0.101(2) Uani 0.50 1 d PDU D 1
P5 P 0.4016(5) 0.4194(5) 0.00693(18) 0.112(2) Uani 0.50 1 d PDU . 2
F25 F 0.3836(12) 0.4442(10) -0.0421(3) 0.164(4) Uani 0.50 1 d PDU E 2
F26 F 0.4300(11) 0.3989(10) 0.0556(3) 0.164(4) Uani 0.50 1 d PDU F 2
F27 F 0.3841(10) 0.3092(7) -0.0089(4) 0.146(4) Uani 0.50 1 d PDU G 2
F28 F 0.4245(11) 0.5377(8) 0.0191(4) 0.146(4) Uani 0.50 1 d PDU . 2
F29 F 0.2768(8) 0.3992(10) 0.0084(4) 0.163(4) Uani 0.50 1 d PDU H 2
F30 F 0.5298(9) 0.4513(12) 0.0039(5) 0.163(4) Uani 0.50 1 d PDU . 2
N5 N 0.9094(6) 0.6116(6) 0.3095(2) 0.088(2) Uani 1 1 d U . .
C93 C 0.8225(8) 0.5870(6) 0.3206(3) 0.076(2) Uani 1 1 d U . .
C94 C 0.7142(7) 0.5580(7) 0.3338(3) 0.104(3) Uani 1 1 d U . .
H94A H 0.6995 0.6182 0.3410 0.115 Uiso 1 1 calc R . .
H94B H 0.7146 0.5184 0.3585 0.115 Uiso 1 1 calc R . .
H94C H 0.6557 0.5181 0.3108 0.115 Uiso 1 1 calc R . .
N6 N 0.7653(6) 1.0372(5) 0.2673(2) 0.091(2) Uani 1 1 d U . .
C95 C 0.6932(7) 0.9900(6) 0.2844(3) 0.070(2) Uani 1 1 d U . .
C96 C 0.5996(6) 0.9289(7) 0.3050(3) 0.093(3) Uani 1 1 d U . .
H96A H 0.5774 0.9730 0.3219 0.103 Uiso 1 1 calc R . .
H96B H 0.6238 0.8831 0.3233 0.103 Uiso 1 1 calc R . .
H96C H 0.5360 0.8902 0.2834 0.103 Uiso 1 1 calc R . .
N7 N 0.2039(6) 0.5706(7) 0.0656(3) 0.125(2) Uani 1 1 d U . .
C97 C 0.2849(8) 0.5649(9) 0.0814(3) 0.125(2) Uani 1 1 d U . .
C98 C 0.3932(7) 0.5543(8) 0.1012(3) 0.125(2) Uani 1 1 d U . .
H98A H 0.3995 0.5564 0.1319 0.138 Uiso 1 1 calc R . .
H98B H 0.4557 0.6093 0.0934 0.138 Uiso 1 1 calc R . .
H98C H 0.3949 0.4904 0.0911 0.138 Uiso 1 1 calc R . .
N8 N 0.1473(9) 0.1135(8) 0.3613(3) 0.128(3) Uani 1 1 d U . .
C99 C 0.2734(10) 0.0013(8) 0.3719(4) 0.136(4) Uani 1 1 d U . .
H99A H 0.3461 0.0414 0.3885 0.150 Uiso 1 1 calc R . .
H99B H 0.2839 -0.0209 0.3447 0.150 Uiso 1 1 calc R . .
H99C H 0.2376 -0.0571 0.3871 0.150 Uiso 1 1 calc R . .
C100 C 0.2013(11) 0.0631(9) 0.3648(4) 0.110(4) Uani 1 1 d U . .
N9 N 0.3055(9) -0.0236(9) 0.2651(3) 0.146(4) Uani 1 1 d U . .
C101 C 0.4753(8) 0.1078(7) 0.2343(3) 0.115(4) Uani 1 1 d U . .
H10A H 0.5132 0.1667 0.2540 0.127 Uiso 1 1 calc R . .
H10B H 0.4458 0.1282 0.2073 0.127 Uiso 1 1 calc R . .
H10C H 0.5285 0.0758 0.2300 0.127 Uiso 1 1 calc R . .
C102 C 0.3828(11) 0.0365(10) 0.2517(4) 0.112(4) Uani 1 1 d 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C13 120.5(6) . . ?
C9 N1 C8 121.0(6) . . ?
C13 N1 C8 118.1(6) . . ?
C17 N2 C16 120.2(6) . . ?
C17 N2 C19 119.1(6) . . ?
C16 N2 C19 120.5(6) . . ?
C31 N3 C27 121.0(7) . . ?
C31 N3 C26 119.6(7) . . ?
C27 N3 C26 119.1(7) . . ?
C34 N4 C35 120.3(6) . . ?
C34 N4 C1 120.4(6) . . ?
C35 N4 C1 119.0(6) . . ?
N4 C1 C2 109.1(5) . . ?
N4 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N4 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C7 C2 C3 118.2(7) . . ?
C7 C2 C1 121.6(6) . . ?
C3 C2 C1 120.0(6) . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.3(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.1(7) . . ?
C4 C5 C8 120.5(6) . . ?
C6 C5 C8 120.1(6) . . ?
C7 C6 C5 120.4(7) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 121.0(7) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N1 C8 C5 109.4(5) . . ?
N1 C8 H8A 109.8 . . ?
C5 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C5 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N1 C9 C10 120.0(7) . . ?
N1 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 121.5(7) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 117.1(6) . . ?
C10 C11 C14 122.8(6) . . ?
C12 C11 C14 120.0(6) . . ?
C13 C12 C11 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C13 C12 121.1(6) . . ?
N1 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C18 116.1(7) . . ?
C15 C14 C11 121.4(6) . . ?
C18 C14 C11 122.3(6) . . ?
C16 C15 C14 121.0(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N2 C16 C15 121.3(6) . . ?
N2 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N2 C17 C18 120.2(7) . . ?
N2 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C14 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C14 C18 H18 119.4 . . ?
C20 C19 N2 109.1(5) . . ?
C20 C19 H19A 109.9 . . ?
N2 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N2 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C25 C20 C21 118.3(7) . . ?
C25 C20 C19 121.0(6) . . ?
C21 C20 C19 120.4(6) . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.2(7) . . ?
C22 C23 C26 120.4(7) . . ?
C24 C23 C26 120.1(7) . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 121.5(7) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 119.2 . . ?
C23 C26 N3 109.6(6) . . ?
C23 C26 H26A 109.8 . . ?
N3 C26 H26A 109.8 . . ?
C23 C26 H26B 109.8 . . ?
N3 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
N3 C27 C28 120.9(7) . . ?
N3 C27 H27 119.5 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 116.1(7) . . ?
C28 C29 C32 122.0(7) . . ?
C30 C29 C32 121.8(7) . . ?
C31 C30 C29 122.0(7) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
N3 C31 C30 119.3(7) . . ?
N3 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C36 116.5(6) . . ?
C33 C32 C29 122.6(6) . . ?
C36 C32 C29 120.8(7) . . ?
C34 C33 C32 121.3(7) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
N4 C34 C33 121.0(7) . . ?
N4 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N4 C35 C36 120.3(6) . . ?
N4 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C32 120.5(7) . . ?
C35 C36 H36 119.8 . . ?
C32 C36 H36 119.8 . . ?
C42 O1 C43 113.0(5) . . ?
C45 O2 C44 109.8(5) . . ?
C47 O3 C46 118.7(5) . . ?
C70 O4 C71 116.9(5) . . ?
C72 O5 C73 114.2(5) . . ?
C75 O6 C74 114.2(5) . . ?
C42 C37 C38 115.5(7) . . ?
C42 C37 C82 123.7(6) . . ?
C38 C37 C82 120.8(7) . . ?
C39 C38 C37 122.4(7) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 118.8(7) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 121.7(7) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 117.1(7) . . ?
C42 C41 C81 122.4(7) . . ?
C40 C41 C81 120.5(7) . . ?
C41 C42 C37 124.6(6) . . ?
C41 C42 O1 118.5(6) . . ?
C37 C42 O1 116.9(6) . . ?
O1 C43 C44 108.7(5) . . ?
O1 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
O1 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O2 C44 C43 109.1(6) . . ?
O2 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
O2 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
O2 C45 C46 108.3(5) . . ?
O2 C45 H45A 110.0 . . ?
C46 C45 H45A 110.0 . . ?
O2 C45 H45B 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
O3 C46 C45 103.1(5) . . ?
O3 C46 H46A 111.1 . . ?
C45 C46 H46A 111.1 . . ?
O3 C46 H46B 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
C48 C47 O3 125.4(6) . . ?
C48 C47 C52 121.4(7) . . ?
O3 C47 C52 113.1(6) . . ?
C47 C48 C49 119.5(6) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 122.2(7) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C49 C50 C51 118.6(7) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C52 C51 C50 120.0(6) . . ?
C52 C51 C56 118.9(6) . . ?
C50 C51 C56 121.1(6) . . ?
C51 C52 C53 120.3(6) . . ?
C51 C52 C47 118.2(6) . . ?
C53 C52 C47 121.4(6) . . ?
C54 C53 C52 119.7(6) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 120.5(6) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 122.1(6) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C55 C56 C57 119.7(6) . . ?
C55 C56 C51 118.5(7) . . ?
C57 C56 C51 121.8(6) . . ?
C58 C57 C56 176.3(7) . . ?
C57 C58 C59 178.2(7) . . ?
C60 C59 C58 179.0(8) . . ?
C59 C60 C61 174.5(7) . . ?
C62 C61 C60 119.1(6) . . ?
C62 C61 C66 119.4(6) . . ?
C60 C61 C66 121.5(6) . . ?
C61 C62 C63 122.0(6) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C64 C63 C62 120.5(7) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 119.6(7) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.2(6) . . ?
C66 C65 C70 118.5(6) . . ?
C64 C65 C70 121.3(6) . . ?
C67 C66 C65 119.7(6) . . ?
C67 C66 C61 122.1(6) . . ?
C65 C66 C61 118.2(6) . . ?
C68 C67 C66 119.5(6) . . ?
C68 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C67 C68 C69 122.1(6) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 H68 118.9 . . ?
C70 C69 C68 119.6(6) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
O4 C70 C69 125.0(6) . . ?
O4 C70 C65 114.5(6) . . ?
C69 C70 C65 120.4(6) . . ?
O4 C71 C72 108.7(5) . . ?
O4 C71 H71A 109.9 . . ?
C72 C71 H71A 109.9 . . ?
O4 C71 H71B 109.9 . . ?
C72 C71 H71B 109.9 . . ?
H71A C71 H71B 108.3 . . ?
O5 C72 C71 109.2(5) . . ?
O5 C72 H72A 109.8 . . ?
C71 C72 H72A 109.8 . . ?
O5 C72 H72B 109.8 . . ?
C71 C72 H72B 109.8 . . ?
H72A C72 H72B 108.3 . . ?
O5 C73 C74 113.0(6) . . ?
O5 C73 H73A 109.0 . . ?
C74 C73 H73A 109.0 . . ?
O5 C73 H73B 109.0 . . ?
C74 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
O6 C74 C73 109.2(5) . . ?
O6 C74 H74A 109.8 . . ?
C73 C74 H74A 109.8 . . ?
O6 C74 H74B 109.8 . . ?
C73 C74 H74B 109.8 . . ?
H74A C74 H74B 108.3 . . ?
C76 C75 O6 117.6(7) . . ?
C76 C75 C80 122.2(7) . . ?
O6 C75 C80 120.1(7) . . ?
C75 C76 C77 117.2(8) . . ?
C75 C76 C83 122.3(7) . . ?
C77 C76 C83 120.5(8) . . ?
C78 C77 C76 122.1(8) . . ?
C78 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C77 C78 C79 119.5(9) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C78 C79 C80 122.1(8) . . ?
C78 C79 H79 119.0 . . ?
C80 C79 H79 119.0 . . ?
C79 C80 C75 116.9(7) . . ?
C79 C80 C84 122.3(8) . . ?
C75 C80 C84 120.8(7) . . ?
C41 C81 C92 110.2(8) . . ?
C41 C81 C87 113.8(8) . . ?
C92 C81 C87 110.2(8) . . ?
C41 C81 H81 107.4 . . ?
C92 C81 H81 107.4 . . ?
C87 C81 H81 107.4 . . ?
C37 C82 C86 113.6(6) . . ?
C37 C82 C85 109.4(6) . . ?
C86 C82 C85 110.5(7) . . ?
C37 C82 H82 107.7 . . ?
C86 C82 H82 107.7 . . ?
C85 C82 H82 107.7 . . ?
C76 C83 C89 111.9(7) . . ?
C76 C83 C88 113.2(6) . . ?
C89 C83 C88 110.8(7) . . ?
C76 C83 H83 106.8 . . ?
C89 C83 H83 106.8 . . ?
C88 C83 H83 106.8 . . ?
C90 C84 C91 110.5(7) . . ?
C90 C84 C80 110.6(7) . . ?
C91 C84 C80 111.0(6) . . ?
C90 C84 H84 108.2 . . ?
C91 C84 H84 108.2 . . ?
C80 C84 H84 108.2 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C82 C86 H86A 109.5 . . ?
C82 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C82 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C83 C89 H89A 109.5 . . ?
C83 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C83 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C84 C90 H90A 109.5 . . ?
C84 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C84 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C84 C91 H91A 109.5 . . ?
C84 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C84 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C81 C92 H92A 109.5 . . ?
C81 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C81 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
F1 P1 F6 90.06(6) . . ?
F1 P1 F3 90.03(6) . . ?
F6 P1 F3 90.02(6) . . ?
F1 P1 F5 90.02(6) . . ?
F6 P1 F5 179.92(8) . . ?
F3 P1 F5 89.98(6) . . ?
F1 P1 F4 90.01(6) . . ?
F6 P1 F4 90.04(6) . . ?
F3 P1 F4 179.93(9) . . ?
F5 P1 F4 89.96(6) . . ?
F1 P1 F2 179.95(9) . . ?
F6 P1 F2 89.97(6) . . ?
F3 P1 F2 90.00(6) . . ?
F5 P1 F2 89.95(6) . . ?
F4 P1 F2 89.96(6) . . ?
F8 P2 F12 88.4(6) . . ?
F8 P2 F7 176.7(7) . . ?
F12 P2 F7 88.7(5) . . ?
F8 P2 F9 88.7(7) . . ?
F12 P2 F9 91.7(6) . . ?
F7 P2 F9 89.7(6) . . ?
F8 P2 F11 89.7(6) . . ?
F12 P2 F11 178.0(7) . . ?
F7 P2 F11 93.1(6) . . ?
F9 P2 F11 88.9(6) . . ?
F8 P2 F10 91.0(7) . . ?
F12 P2 F10 89.3(6) . . ?
F7 P2 F10 90.6(8) . . ?
F9 P2 F10 178.9(8) . . ?
F11 P2 F10 90.0(6) . . ?
F11A P2A F12A 178.1(13) . . ?
F11A P2A F8A 86.7(10) . . ?
F12A P2A F8A 91.6(11) . . ?
F11A P2A F9A 88.9(10) . . ?
F12A P2A F9A 90.0(11) . . ?
F8A P2A F9A 86.5(11) . . ?
F11A P2A F7A 89.6(11) . . ?
F12A P2A F7A 92.0(11) . . ?
F8A P2A F7A 176.3(13) . . ?
F9A P2A F7A 94.3(12) . . ?
F11A P2A F10A 91.2(11) . . ?
F12A P2A F10A 89.9(11) . . ?
F8A P2A F10A 91.8(12) . . ?
F9A P2A F10A 178.3(16) . . ?
F7A P2A F10A 87.4(12) . . ?
F16A P3 F17 127.1(7) . . ?
F16A P3 F18A 96.6(7) . . ?
F17 P3 F18A 135.8(7) . . ?
F16A P3 F15 134.9(7) . . ?
F17 P3 F15 97.8(7) . . ?
F18A P3 F15 38.3(6) . . ?
F16A P3 F13 79.8(6) . . ?
F17 P3 F13 95.2(5) . . ?
F18A P3 F13 85.4(6) . . ?
F15 P3 F13 93.5(5) . . ?
F16A P3 F14 98.3(7) . . ?
F17 P3 F14 86.0(5) . . ?
F18A P3 F14 94.7(6) . . ?
F15 P3 F14 87.7(5) . . ?
F13 P3 F14 178.2(4) . . ?
F16A P3 F16 37.6(6) . . ?
F17 P3 F16 91.3(7) . . ?
F18A P3 F16 132.8(7) . . ?
F15 P3 F16 167.9(7) . . ?
F13 P3 F16 93.6(5) . . ?
F14 P3 F16 85.0(5) . . ?
F16A P3 F17A 91.4(6) . . ?
F17 P3 F17A 36.1(5) . . ?
F18A P3 F17A 164.7(8) . . ?
F15 P3 F17A 132.4(7) . . ?
F13 P3 F17A 83.2(6) . . ?
F14 P3 F17A 97.0(6) . . ?
F16 P3 F17A 58.4(6) . . ?
F16A P3 F18 49.0(6) . . ?
F17 P3 F18 171.7(6) . . ?
F18A P3 F18 50.0(6) . . ?
F15 P3 F18 87.1(6) . . ?
F13 P3 F18 91.2(4) . . ?
F14 P3 F18 87.5(4) . . ?
F16 P3 F18 83.0(6) . . ?
F17A P3 F18 140.3(6) . . ?
F16A P3 F15A 167.7(7) . . ?
F17 P3 F15A 48.7(6) . . ?
F18A P3 F15A 87.3(6) . . ?
F15 P3 F15A 50.1(6) . . ?
F13 P3 F15A 88.9(5) . . ?
F14 P3 F15A 92.9(5) . . ?
F16 P3 F15A 139.9(7) . . ?
F17A P3 F15A 82.3(6) . . ?
F18 P3 F15A 137.1(6) . . ?
F19 P4 F24 90.1(5) . . ?
F19 P4 F21 92.4(5) . . ?
F24 P4 F21 89.4(5) . . ?
F19 P4 F20 178.2(6) . . ?
F24 P4 F20 91.7(5) . . ?
F21 P4 F20 87.7(5) . . ?
F19 P4 F23 89.7(5) . . ?
F24 P4 F23 176.9(6) . . ?
F21 P4 F23 87.5(4) . . ?
F20 P4 F23 88.5(5) . . ?
F19 P4 F22 89.2(5) . . ?
F24 P4 F22 93.0(5) . . ?
F21 P4 F22 177.1(4) . . ?
F20 P4 F22 90.6(5) . . ?
F23 P4 F22 90.1(5) . . ?
F29 P5 F27 96.0(7) . . ?
F29 P5 F30 174.0(9) . . ?
F27 P5 F30 88.9(7) . . ?
F29 P5 F26 93.3(7) . . ?
F27 P5 F26 93.4(7) . . ?
F30 P5 F26 89.9(7) . . ?
F29 P5 F25 91.1(7) . . ?
F27 P5 F25 87.3(7) . . ?
F30 P5 F25 85.6(8) . . ?
F26 P5 F25 175.4(8) . . ?
F29 P5 F28 86.7(7) . . ?
F27 P5 F28 174.4(9) . . ?
F30 P5 F28 88.1(8) . . ?
F26 P5 F28 91.3(7) . . ?
F25 P5 F28 87.7(7) . . ?
F29 P5 F30 109.8(7) . 2_665 ?
F27 P5 F30 141.2(8) . 2_665 ?
F30 P5 F30 64.2(9) . 2_665 ?
F26 P5 F30 112.7(8) . 2_665 ?
F25 P5 F30 64.4(7) . 2_665 ?
F28 P5 F30 33.3(6) . 2_665 ?
F30 F28 P5 82.4(12) 2_665 . ?
F28 F30 P5 137.0(17) 2_665 . ?
F28 F30 P5 64.3(11) 2_665 2_665 ?
P5 F30 P5 115.8(9) . 2_665 ?
F28 F30 F30 101.8(18) 2_665 2_665 ?
P5 F30 F30 64.0(6) . 2_665 ?
P5 F30 F30 51.8(8) 2_665 2_665 ?
N5 C93 C94 178.9(9) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N6 C95 C96 178.5(10) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N7 C97 C98 177.6(15) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N8 C100 C99 176.7(16) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N9 C102 C101 178.2(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.355(8) . ?
N1 C13 1.361(8) . ?
N1 C8 1.491(8) . ?
N2 C17 1.346(8) . ?
N2 C16 1.352(7) . ?
N2 C19 1.507(8) . ?
N3 C31 1.327(9) . ?
N3 C27 1.336(8) . ?
N3 C26 1.511(8) . ?
N4 C34 1.342(8) . ?
N4 C35 1.353(8) . ?
N4 C1 1.496(8) . ?
C1 C2 1.499(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.397(9) . ?
C2 C3 1.402(8) . ?
C3 C4 1.384(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(9) . ?
C5 C8 1.506(9) . ?
C6 C7 1.371(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.365(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.404(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.410(8) . ?
C11 C14 1.480(9) . ?
C12 C13 1.377(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.393(9) . ?
C14 C18 1.412(8) . ?
C15 C16 1.363(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.374(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.504(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.381(9) . ?
C20 C21 1.416(9) . ?
C21 C22 1.365(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.405(9) . ?
C23 C26 1.506(9) . ?
C24 C25 1.374(9) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.378(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(9) . ?
C29 C32 1.480(9) . ?
C30 C31 1.379(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.391(8) . ?
C32 C36 1.403(9) . ?
C33 C34 1.352(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.372(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O1 C42 1.418(7) . ?
O1 C43 1.428(7) . ?
O2 C45 1.438(7) . ?
O2 C44 1.443(7) . ?
O3 C47 1.370(7) . ?
O3 C46 1.442(7) . ?
O4 C70 1.359(7) . ?
O4 C71 1.446(6) . ?
O5 C72 1.430(7) . ?
O5 C73 1.442(7) . ?
O6 C75 1.392(8) . ?
O6 C74 1.430(7) . ?
C37 C42 1.388(9) . ?
C37 C38 1.415(9) . ?
C37 C82 1.486(9) . ?
C38 C39 1.371(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.404(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.361(9) . ?
C41 C81 1.503(11) . ?
C43 C44 1.504(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.492(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.357(8) . ?
C47 C52 1.437(8) . ?
C48 C49 1.392(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.379(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.435(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.398(8) . ?
C51 C56 1.447(8) . ?
C52 C53 1.431(8) . ?
C53 C54 1.374(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.384(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.387(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.419(10) . ?
C57 C58 1.198(10) . ?
C58 C59 1.397(11) . ?
C59 C60 1.189(9) . ?
C60 C61 1.410(9) . ?
C61 C62 1.375(9) . ?
C61 C66 1.448(8) . ?
C62 C63 1.391(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.385(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.424(8) . ?
C64 H64 0.9300 . ?
C65 C66 1.423(8) . ?
C65 C70 1.434(8) . ?
C66 C67 1.420(8) . ?
C67 C68 1.365(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.404(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.378(8) . ?
C69 H69 0.9300 . ?
C71 C72 1.493(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.512(9) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.391(9) . ?
C75 C80 1.401(9) . ?
C76 C77 1.398(10) . ?
C76 C83 1.499(10) . ?
C77 C78 1.361(11) . ?
C77 H77 0.9300 . ?
C78 C79 1.365(11) . ?
C78 H78 0.9300 . ?
C79 C80 1.399(10) . ?
C79 H79 0.9300 . ?
C80 C84 1.542(10) . ?
C81 C92 1.512(12) . ?
C81 C87 1.554(12) . ?
C81 H81 0.9800 . ?
C82 C86 1.508(10) . ?
C82 C85 1.532(10) . ?
C82 H82 0.9800 . ?
C83 C89 1.512(9) . ?
C83 C88 1.533(9) . ?
C83 H83 0.9800 . ?
C84 C90 1.505(10) . ?
C84 C91 1.537(9) . ?
C84 H84 0.9800 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
P1 F1 1.5881(17) . ?
P1 F6 1.5882(17) . ?
P1 F3 1.5889(17) . ?
P1 F5 1.5891(17) . ?
P1 F4 1.5892(17) . ?
P1 F2 1.5896(17) . ?
P2 F8 1.577(9) . ?
P2 F12 1.580(8) . ?
P2 F7 1.584(9) . ?
P2 F9 1.597(9) . ?
P2 F11 1.597(8) . ?
P2 F10 1.599(8) . ?
P2A F11A 1.557(12) . ?
P2A F12A 1.564(12) . ?
P2A F8A 1.584(13) . ?
P2A F9A 1.596(12) . ?
P2A F7A 1.599(13) . ?
P2A F10A 1.602(12) . ?
P3 F16A 1.462(11) . ?
P3 F17 1.481(8) . ?
P3 F18A 1.538(12) . ?
P3 F15 1.560(8) . ?
P3 F13 1.588(5) . ?
P3 F14 1.597(5) . ?
P3 F16 1.639(8) . ?
P3 F17A 1.643(12) . ?
P3 F18 1.659(8) . ?
P3 F15A 1.679(11) . ?
P4 F19 1.528(9) . ?
P4 F24 1.532(8) . ?
P4 F21 1.576(8) . ?
P4 F20 1.577(8) . ?
P4 F23 1.592(8) . ?
P4 F22 1.596(8) . ?
P5 F29 1.523(9) . ?
P5 F27 1.551(9) . ?
P5 F30 1.554(10) . ?
P5 F26 1.571(9) . ?
P5 F25 1.586(9) . ?
P5 F28 1.614(10) . ?
P5 F30 1.776(16) 2_665 ?
F28 F30 0.985(17) 2_665 ?
F30 F28 0.985(17) 2_665 ?
F30 P5 1.776(16) 2_665 ?
F30 F30 1.78(3) 2_665 ?
N5 C93 1.152(9) . ?
C93 C94 1.429(10) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
N6 C95 1.145(8) . ?
C95 C96 1.459(10) . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
N7 C97 1.097(10) . ?
C97 C98 1.473(11) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
N8 C100 1.140(12) . ?
C99 C100 1.461(14) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
N9 C102 1.189(13) . ?
C101 C102 1.443(14) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 N4 C1 C2 -91.2(7) . . . . ?
C35 N4 C1 C2 82.9(7) . . . . ?
N4 C1 C2 C7 86.7(8) . . . . ?
N4 C1 C2 C3 -88.2(8) . . . . ?
C7 C2 C3 C4 -4.3(10) . . . . ?
C1 C2 C3 C4 170.8(6) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C3 C4 C5 C6 3.4(10) . . . . ?
C3 C4 C5 C8 -171.2(6) . . . . ?
C4 C5 C6 C7 -3.4(10) . . . . ?
C8 C5 C6 C7 171.2(6) . . . . ?
C5 C6 C7 C2 -0.5(10) . . . . ?
C3 C2 C7 C6 4.3(10) . . . . ?
C1 C2 C7 C6 -170.7(6) . . . . ?
C9 N1 C8 C5 96.5(7) . . . . ?
C13 N1 C8 C5 -76.5(7) . . . . ?
C4 C5 C8 N1 88.7(7) . . . . ?
C6 C5 C8 N1 -85.8(7) . . . . ?
C13 N1 C9 C10 1.4(10) . . . . ?
C8 N1 C9 C10 -171.4(6) . . . . ?
N1 C9 C10 C11 1.2(10) . . . . ?
C9 C10 C11 C12 -3.9(10) . . . . ?
C9 C10 C11 C14 173.1(6) . . . . ?
C10 C11 C12 C13 4.2(9) . . . . ?
C14 C11 C12 C13 -172.9(6) . . . . ?
C9 N1 C13 C12 -1.1(10) . . . . ?
C8 N1 C13 C12 172.0(6) . . . . ?
C11 C12 C13 N1 -1.8(10) . . . . ?
C10 C11 C14 C15 -15.2(9) . . . . ?
C12 C11 C14 C15 161.6(6) . . . . ?
C10 C11 C14 C18 168.5(6) . . . . ?
C12 C11 C14 C18 -14.6(9) . . . . ?
C18 C14 C15 C16 0.9(9) . . . . ?
C11 C14 C15 C16 -175.6(6) . . . . ?
C17 N2 C16 C15 -0.6(9) . . . . ?
C19 N2 C16 C15 174.3(6) . . . . ?
C14 C15 C16 N2 -0.1(10) . . . . ?
C16 N2 C17 C18 0.5(9) . . . . ?
C19 N2 C17 C18 -174.4(6) . . . . ?
N2 C17 C18 C14 0.3(9) . . . . ?
C15 C14 C18 C17 -0.9(9) . . . . ?
C11 C14 C18 C17 175.5(6) . . . . ?
C17 N2 C19 C20 90.3(7) . . . . ?
C16 N2 C19 C20 -84.7(7) . . . . ?
N2 C19 C20 C25 90.8(8) . . . . ?
N2 C19 C20 C21 -83.6(7) . . . . ?
C25 C20 C21 C22 -4.8(10) . . . . ?
C19 C20 C21 C22 169.7(6) . . . . ?
C20 C21 C22 C23 0.6(10) . . . . ?
C21 C22 C23 C24 4.5(10) . . . . ?
C21 C22 C23 C26 -169.6(6) . . . . ?
C22 C23 C24 C25 -5.3(10) . . . . ?
C26 C23 C24 C25 168.8(6) . . . . ?
C23 C24 C25 C20 1.0(10) . . . . ?
C21 C20 C25 C24 3.9(10) . . . . ?
C19 C20 C25 C24 -170.5(6) . . . . ?
C22 C23 C26 N3 85.0(8) . . . . ?
C24 C23 C26 N3 -89.0(8) . . . . ?
C31 N3 C26 C23 -95.5(8) . . . . ?
C27 N3 C26 C23 78.8(7) . . . . ?
C31 N3 C27 C28 0.4(10) . . . . ?
C26 N3 C27 C28 -173.8(6) . . . . ?
N3 C27 C28 C29 3.1(11) . . . . ?
C27 C28 C29 C30 -5.0(10) . . . . ?
C27 C28 C29 C32 173.4(6) . . . . ?
C28 C29 C30 C31 3.9(10) . . . . ?
C32 C29 C30 C31 -174.5(6) . . . . ?
C27 N3 C31 C30 -1.6(10) . . . . ?
C26 N3 C31 C30 172.6(6) . . . . ?
C29 C30 C31 N3 -0.7(11) . . . . ?
C28 C29 C32 C33 10.0(10) . . . . ?
C30 C29 C32 C33 -171.6(6) . . . . ?
C28 C29 C32 C36 -166.2(6) . . . . ?
C30 C29 C32 C36 12.2(10) . . . . ?
C36 C32 C33 C34 2.2(9) . . . . ?
C29 C32 C33 C34 -174.2(6) . . . . ?
C35 N4 C34 C33 -0.7(10) . . . . ?
C1 N4 C34 C33 173.3(6) . . . . ?
C32 C33 C34 N4 -1.2(10) . . . . ?
C34 N4 C35 C36 1.5(9) . . . . ?
C1 N4 C35 C36 -172.6(6) . . . . ?
N4 C35 C36 C32 -0.4(10) . . . . ?
C33 C32 C36 C35 -1.4(9) . . . . ?
C29 C32 C36 C35 175.0(6) . . . . ?
C42 C37 C38 C39 -0.9(10) . . . . ?
C82 C37 C38 C39 -178.2(7) . . . . ?
C37 C38 C39 C40 1.3(11) . . . . ?
C38 C39 C40 C41 -0.8(12) . . . . ?
C39 C40 C41 C42 0.0(11) . . . . ?
C39 C40 C41 C81 176.9(8) . . . . ?
C40 C41 C42 C37 0.3(11) . . . . ?
C81 C41 C42 C37 -176.5(8) . . . . ?
C40 C41 C42 O1 178.6(6) . . . . ?
C81 C41 C42 O1 1.7(11) . . . . ?
C38 C37 C42 C41 0.1(11) . . . . ?
C82 C37 C42 C41 177.3(7) . . . . ?
C38 C37 C42 O1 -178.2(5) . . . . ?
C82 C37 C42 O1 -1.0(10) . . . . ?
C43 O1 C42 C41 89.1(7) . . . . ?
C43 O1 C42 C37 -92.5(7) . . . . ?
C42 O1 C43 C44 173.8(6) . . . . ?
C45 O2 C44 C43 175.4(5) . . . . ?
O1 C43 C44 O2 71.4(7) . . . . ?
C44 O2 C45 C46 179.1(6) . . . . ?
C47 O3 C46 C45 177.5(5) . . . . ?
O2 C45 C46 O3 174.6(5) . . . . ?
C46 O3 C47 C48 4.2(9) . . . . ?
C46 O3 C47 C52 -178.9(5) . . . . ?
O3 C47 C48 C49 179.3(6) . . . . ?
C52 C47 C48 C49 2.6(9) . . . . ?
C47 C48 C49 C50 -1.3(10) . . . . ?
C48 C49 C50 C51 1.0(9) . . . . ?
C49 C50 C51 C52 -2.0(9) . . . . ?
C49 C50 C51 C56 179.9(6) . . . . ?
C50 C51 C52 C53 -179.4(5) . . . . ?
C56 C51 C52 C53 -1.2(9) . . . . ?
C50 C51 C52 C47 3.2(9) . . . . ?
C56 C51 C52 C47 -178.6(5) . . . . ?
C48 C47 C52 C51 -3.6(9) . . . . ?
O3 C47 C52 C51 179.3(5) . . . . ?
C48 C47 C52 C53 179.0(6) . . . . ?
O3 C47 C52 C53 2.0(8) . . . . ?
C51 C52 C53 C54 1.5(9) . . . . ?
C47 C52 C53 C54 178.8(6) . . . . ?
C52 C53 C54 C55 -1.5(9) . . . . ?
C53 C54 C55 C56 1.3(10) . . . . ?
C54 C55 C56 C57 179.5(6) . . . . ?
C54 C55 C56 C51 -1.0(9) . . . . ?
C52 C51 C56 C55 0.9(9) . . . . ?
C50 C51 C56 C55 179.1(6) . . . . ?
C52 C51 C56 C57 -179.5(6) . . . . ?
C50 C51 C56 C57 -1.4(9) . . . . ?
C55 C56 C57 C58 -10(12) . . . . ?
C51 C56 C57 C58 171(12) . . . . ?
C56 C57 C58 C59 8(35) . . . . ?
C57 C58 C59 C60 -22(63) . . . . ?
C58 C59 C60 C61 -148(40) . . . . ?
C59 C60 C61 C62 -12(9) . . . . ?
C59 C60 C61 C66 165(8) . . . . ?
C60 C61 C62 C63 174.1(6) . . . . ?
C66 C61 C62 C63 -3.3(10) . . . . ?
C61 C62 C63 C64 2.3(10) . . . . ?
C62 C63 C64 C65 0.5(9) . . . . ?
C63 C64 C65 C66 -2.2(9) . . . . ?
C63 C64 C65 C70 177.0(6) . . . . ?
C64 C65 C66 C67 179.5(5) . . . . ?
C70 C65 C66 C67 0.2(9) . . . . ?
C64 C65 C66 C61 1.2(9) . . . . ?
C70 C65 C66 C61 -178.1(5) . . . . ?
C62 C61 C66 C67 -176.7(6) . . . . ?
C60 C61 C66 C67 6.0(9) . . . . ?
C62 C61 C66 C65 1.5(9) . . . . ?
C60 C61 C66 C65 -175.8(6) . . . . ?
C65 C66 C67 C68 -0.1(9) . . . . ?
C61 C66 C67 C68 178.1(6) . . . . ?
C66 C67 C68 C69 0.0(9) . . . . ?
C67 C68 C69 C70 0.0(10) . . . . ?
C71 O4 C70 C69 3.0(9) . . . . ?
C71 O4 C70 C65 -174.9(5) . . . . ?
C68 C69 C70 O4 -177.6(6) . . . . ?
C68 C69 C70 C65 0.2(9) . . . . ?
C66 C65 C70 O4 177.7(5) . . . . ?
C64 C65 C70 O4 -1.5(8) . . . . ?
C66 C65 C70 C69 -0.2(9) . . . . ?
C64 C65 C70 C69 -179.5(6) . . . . ?
C70 O4 C71 C72 169.2(5) . . . . ?
C73 O5 C72 C71 -139.7(5) . . . . ?
O4 C71 C72 O5 -67.7(6) . . . . ?
C72 O5 C73 C74 -60.5(7) . . . . ?
C75 O6 C74 C73 -152.4(6) . . . . ?
O5 C73 C74 O6 -50.2(8) . . . . ?
C74 O6 C75 C76 95.7(7) . . . . ?
C74 O6 C75 C80 -88.2(7) . . . . ?
O6 C75 C76 C77 179.0(6) . . . . ?
C80 C75 C76 C77 3.0(10) . . . . ?
O6 C75 C76 C83 -2.3(9) . . . . ?
C80 C75 C76 C83 -178.4(6) . . . . ?
C75 C76 C77 C78 -0.2(11) . . . . ?
C83 C76 C77 C78 -178.9(7) . . . . ?
C76 C77 C78 C79 -1.3(12) . . . . ?
C77 C78 C79 C80 0.1(12) . . . . ?
C78 C79 C80 C75 2.5(11) . . . . ?
C78 C79 C80 C84 -178.0(7) . . . . ?
C76 C75 C80 C79 -4.1(10) . . . . ?
O6 C75 C80 C79 180.0(6) . . . . ?
C76 C75 C80 C84 176.5(6) . . . . ?
O6 C75 C80 C84 0.5(9) . . . . ?
C42 C41 C81 C92 112.1(9) . . . . ?
C40 C41 C81 C92 -64.7(10) . . . . ?
C42 C41 C81 C87 -123.6(8) . . . . ?
C40 C41 C81 C87 59.7(11) . . . . ?
C42 C37 C82 C86 128.7(8) . . . . ?
C38 C37 C82 C86 -54.3(10) . . . . ?
C42 C37 C82 C85 -107.4(8) . . . . ?
C38 C37 C82 C85 69.7(9) . . . . ?
C75 C76 C83 C89 -108.3(8) . . . . ?
C77 C76 C83 C89 70.4(9) . . . . ?
C75 C76 C83 C88 125.7(7) . . . . ?
C77 C76 C83 C88 -55.7(9) . . . . ?
C79 C80 C84 C90 60.4(9) . . . . ?
C75 C80 C84 C90 -120.2(7) . . . . ?
C79 C80 C84 C91 -62.7(10) . . . . ?
C75 C80 C84 C91 116.8(8) . . . . ?
F29 P5 F28 F30 -134.8(14) . . . 2_665 ?
F27 P5 F28 F30 -16(8) . . . 2_665 ?
F30 P5 F28 F30 42.1(17) . . . 2_665 ?
F26 P5 F28 F30 131.9(14) . . . 2_665 ?
F25 P5 F28 F30 -43.6(13) . . . 2_665 ?
F29 P5 F30 F28 -72(9) . . . 2_665 ?
F27 P5 F30 F28 72(2) . . . 2_665 ?
F26 P5 F30 F28 165(2) . . . 2_665 ?
F25 P5 F30 F28 -15(2) . . . 2_665 ?
F28 P5 F30 F28 -103(2) . . . 2_665 ?
F30 P5 F30 F28 -79(2) 2_665 . . 2_665 ?
F29 P5 F30 P5 7(8) . . . 2_665 ?
F27 P5 F30 P5 151.1(10) . . . 2_665 ?
F26 P5 F30 P5 -115.5(10) . . . 2_665 ?
F25 P5 F30 P5 63.7(9) . . . 2_665 ?
F28 P5 F30 P5 -24.1(10) . . . 2_665 ?
F30 P5 F30 P5 0.0 2_665 . . 2_665 ?
F29 P5 F30 F30 7(8) . . . 2_665 ?
F27 P5 F30 F30 151.1(10) . . . 2_665 ?
F26 P5 F30 F30 -115.5(10) . . . 2_665 ?
F25 P5 F30 F30 63.7(9) . . . 2_665 ?
F28 P5 F30 F30 -24.1(10) . . . 2_665 ?
