#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:14:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178841 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/95/4109598.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_4109598
loop_
_publ_author_name
'Ognjen Š. Miljanić'
'William R. Dichtel'
'Saeed I. Khan'
'Shahab Mortezaei'
'James R. Heath'
'J. Fraser Stoddart'
_publ_section_title
;
 Structural and Co-conformational Effects of Alkyne-Derived Subunits in
 Charged Donor-Acceptor [2]Catenanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8236
_journal_page_last               8246
_journal_paper_doi               10.1021/ja071319n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C36 H32 N4, C24 H28 O6, 4(F6 P)'
_chemical_formula_sum            'C60 H60 F24 N4 O6 P4'
_chemical_formula_weight         1513.00
_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           SHELXL-97
_cell_angle_alpha                99.963(4)
_cell_angle_beta                 107.120(3)
_cell_angle_gamma                112.522(3)
_cell_formula_units_Z            1
_cell_length_a                   10.163(3)
_cell_length_b                   12.669(4)
_cell_length_c                   14.245(5)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      4.14
_cell_volume                     1532.0(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.981
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13624
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       rod
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0646P)²+2.1717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                5083
_reflns_number_total             7331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071319nsi20070224_085524.cif
_cod_data_source_block           st4006
_cod_original_cell_volume        1531.9(9)
_cod_database_code               4109598
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
F1 F 0.7554(2) 0.25999(15) 0.39600(15) 0.0289(4) Uani 1 1 d .
F2 F 0.8036(2) 0.03182(17) 0.31122(16) 0.0336(5) Uani 1 1 d .
F3 F 0.9500(2) 0.20955(18) 0.44037(15) 0.0325(4) Uani 1 1 d .
F4 F 0.7116(2) 0.08415(18) 0.42874(17) 0.0368(5) Uani 1 1 d .
F5 F 0.8447(2) 0.20715(19) 0.27633(16) 0.0370(5) Uani 1 1 d .
F6 F 0.6060(2) 0.08115(19) 0.26487(16) 0.0403(5) Uani 1 1 d .
P1 P 0.77813(9) 0.14590(7) 0.35270(6) 0.02247(18) Uani 1 1 d .
F7 F 0.0054(2) 0.91423(17) 0.17877(15) 0.0351(5) Uani 1 1 d .
F8 F 0.0746(2) 0.75215(17) 0.31643(15) 0.0360(5) Uani 1 1 d .
F9 F -0.1419(2) 0.7628(2) 0.2238(2) 0.0583(7) Uani 1 1 d .
F10 F 0.2210(2) 0.9077(2) 0.27563(18) 0.0470(6) Uani 1 1 d .
F11 F 0.0586(3) 0.9287(2) 0.34662(17) 0.0503(6) Uani 1 1 d .
F12 F 0.0189(3) 0.7392(2) 0.15013(16) 0.0566(7) Uani 1 1 d .
P2 P 0.03917(9) 0.83373(7) 0.24926(6) 0.02502(19) Uani 1 1 d .
C1 C 0.3999(3) 0.4748(3) 0.1005(2) 0.0193(6) Uani 1 1 d .
H1 H 0.4554 0.4360 0.0803 0.023 Uiso 1 1 calc R
C2 C 0.4708(3) 0.6003(3) 0.1415(2) 0.0191(6) Uani 1 1 d .
H2 H 0.5747 0.6467 0.1496 0.023 Uiso 1 1 calc R
C3 C 0.3899(3) 0.6580(3) 0.1706(2) 0.0191(6) Uani 1 1 d .
C4 C 0.2342(3) 0.5899(3) 0.1509(2) 0.0219(6) Uani 1 1 d .
H4 H 0.1759 0.6290 0.1657 0.026 Uiso 1 1 calc R
C5 C 0.1636(3) 0.4646(3) 0.1095(2) 0.0210(6) Uani 1 1 d .
H5 H 0.0569 0.4188 0.0953 0.025 Uiso 1 1 calc R
C6 C 0.2476(3) 0.4060(3) 0.0889(2) 0.0191(6) Uani 1 1 d .
C7 C 0.1802(3) 0.2707(3) 0.0619(2) 0.0204(6) Uani 1 1 d .
H7A H 0.0661 0.2329 0.0243 0.024 Uiso 1 1 calc R
H7B H 0.2232 0.2398 0.0161 0.024 Uiso 1 1 calc R
C8 C 0.1138(3) 0.2018(3) 0.2014(2) 0.0199(6) Uani 1 1 d .
H8 H 0.0119 0.1906 0.1660 0.024 Uiso 1 1 calc R
C9 C 0.1511(3) 0.1802(3) 0.2946(2) 0.0201(6) Uani 1 1 d .
H9 H 0.0751 0.1536 0.3229 0.024 Uiso 1 1 calc R
C10 C 0.3004(3) 0.1973(2) 0.3474(2) 0.0163(5) Uani 1 1 d .
C11 C 0.4064(3) 0.2330(2) 0.3012(2) 0.0188(6) Uani 1 1 d .
H11 H 0.5085 0.2432 0.3342 0.023 Uiso 1 1 calc R
C12 C 0.3631(3) 0.2533(3) 0.2076(2) 0.0198(6) Uani 1 1 d .
H12 H 0.4360 0.2781 0.1767 0.024 Uiso 1 1 calc R
C13 C 0.3506(3) 0.1858(2) 0.4534(2) 0.0161(5) Uani 1 1 d .
C14 C 0.4865(3) 0.1778(3) 0.4968(2) 0.0209(6) Uani 1 1 d .
H14 H 0.5436 0.1702 0.4561 0.025 Uiso 1 1 calc R
C15 C 0.5387(3) 0.1808(3) 0.5982(2) 0.0222(6) Uani 1 1 d .
H15 H 0.6326 0.1764 0.6275 0.027 Uiso 1 1 calc R
C16 C 0.3212(3) 0.1908(2) 0.6149(2) 0.0191(6) Uani 1 1 d .
H16 H 0.2625 0.1925 0.6556 0.023 Uiso 1 1 calc R
C17 C 0.2659(3) 0.1894(2) 0.5141(2) 0.0188(6) Uani 1 1 d .
H17 H 0.1697 0.1908 0.4857 0.023 Uiso 1 1 calc R
C18 C 0.5260(4) 0.2083(3) 0.7701(2) 0.0222(6) Uani 1 1 d .
H18A H 0.5993 0.1736 0.7840 0.027 Uiso 1 1 calc R
H18B H 0.4426 0.1667 0.7929 0.027 Uiso 1 1 calc R
C19 C 0.3995(3) 0.5057(2) 0.3693(2) 0.0196(6) Uani 1 1 d .
H19 H 0.4181 0.5144 0.3088 0.023 Uiso 1 1 calc R
C20 C 0.7382(4) 0.5064(3) 0.6261(2) 0.0234(6) Uani 1 1 d .
H20 H 0.8147 0.5070 0.6841 0.028 Uiso 1 1 calc R
C21 C 0.7686(3) 0.5181(3) 0.5370(2) 0.0230(6) Uani 1 1 d .
H21 H 0.8655 0.5278 0.5358 0.028 Uiso 1 1 calc R
C22 C 0.6584(3) 0.5154(2) 0.4526(2) 0.0189(6) Uani 1 1 d .
C23 C 0.5134(3) 0.5054(2) 0.4542(2) 0.0185(6) Uani 1 1 d .
C24 C 0.8121(3) 0.5224(3) 0.3529(2) 0.0229(6) Uani 1 1 d .
H24A H 0.8328 0.4608 0.3796 0.028 Uiso 1 1 calc R
H24B H 0.9016 0.6026 0.3952 0.028 Uiso 1 1 calc R
C25 C 0.7919(4) 0.4971(3) 0.2418(2) 0.0252(6) Uani 1 1 d .
H25A H 0.7575 0.5520 0.2125 0.030 Uiso 1 1 calc R
H25B H 0.8921 0.5117 0.2368 0.030 Uiso 1 1 calc R
C26 C 0.7091(4) 0.3282(3) 0.0998(3) 0.0320(7) Uani 1 1 d .
H26A H 0.8125 0.3309 0.1253 0.038 Uiso 1 1 calc R
H26B H 0.7084 0.3773 0.0528 0.038 Uiso 1 1 calc R
C27 C 0.5853(4) 0.1994(3) 0.0419(3) 0.0329(8) Uani 1 1 d .
H27A H 0.6172 0.1594 -0.0068 0.039 Uiso 1 1 calc R
H27B H 0.5717 0.1546 0.0916 0.039 Uiso 1 1 calc R
C28 C 0.3224(4) 0.0769(3) -0.0688(3) 0.0343(8) Uani 1 1 d .
H28A H 0.3614 0.0305 -0.1061 0.041 Uiso 1 1 calc R
H28B H 0.2341 0.0781 -0.1211 0.041 Uiso 1 1 calc R
C29 C 0.2682(4) 0.0167(3) 0.0012(3) 0.0315(7) Uani 1 1 d .
C30 C 0.2297(5) -0.0254(3) 0.0621(3) 0.0429(9) Uani 1 1 d .
H30 H 0.1986 -0.0594 0.1111 0.052 Uiso 1 1 calc R
N1 N 0.2190(3) 0.2384(2) 0.15958(18) 0.0172(5) Uani 1 1 d .
N2 N 0.4579(3) 0.1899(2) 0.65646(18) 0.0183(5) Uani 1 1 d .
O1 O 0.6725(2) 0.52001(19) 0.36041(16) 0.0228(4) Uani 1 1 d .
O2 O 0.6803(3) 0.3757(2) 0.18446(17) 0.0289(5) Uani 1 1 d .
O3 O 0.4423(3) 0.1973(2) -0.01439(17) 0.0305(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
F3 P1 F1 89.85(10) . .
F3 P1 F6 179.54(12) . .
F1 P1 F6 90.57(11) . .
F3 P1 F4 90.38(12) . .
F1 P1 F4 89.84(11) . .
F6 P1 F4 89.43(12) . .
F3 P1 F5 89.66(11) . .
F1 P1 F5 90.42(11) . .
F6 P1 F5 90.53(12) . .
F4 P1 F5 179.74(12) . .
F3 P1 F2 89.13(11) . .
F1 P1 F2 178.91(12) . .
F6 P1 F2 90.45(11) . .
F4 P1 F2 89.78(11) . .
F5 P1 F2 89.97(11) . .
F11 P2 F12 179.14(13) . .
F11 P2 F8 91.96(12) . .
F12 P2 F8 88.90(12) . .
F11 P2 F9 89.29(15) . .
F12 P2 F9 90.66(15) . .
F8 P2 F9 91.02(12) . .
F11 P2 F10 89.72(14) . .
F12 P2 F10 90.31(15) . .
F8 P2 F10 89.80(11) . .
F9 P2 F10 178.73(14) . .
F11 P2 F7 89.77(12) . .
F12 P2 F7 89.37(12) . .
F8 P2 F7 178.09(12) . .
F9 P2 F7 89.79(12) . .
F10 P2 F7 89.41(11) . .
C2 C1 C6 120.3(3) . .
C2 C1 H1 119.9 . .
C6 C1 H1 119.9 . .
C3 C2 C1 120.2(3) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C4 C3 C2 119.3(3) . .
C4 C3 C18 120.6(3) . 2_666
C2 C3 C18 120.0(3) . 2_666
C3 C4 C5 120.1(3) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 120.7(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C1 119.0(3) . .
C5 C6 C7 120.7(3) . .
C1 C6 C7 120.2(3) . .
N1 C7 C6 109.6(2) . .
N1 C7 H7A 109.8 . .
C6 C7 H7A 109.8 . .
N1 C7 H7B 109.8 . .
C6 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
N1 C8 C9 121.1(3) . .
N1 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C10 119.9(3) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C9 C10 C11 117.8(3) . .
C9 C10 C13 121.8(2) . .
C11 C10 C13 120.3(2) . .
C12 C11 C10 120.1(3) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
N1 C12 C11 120.7(3) . .
N1 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C17 117.7(3) . .
C14 C13 C10 121.5(2) . .
C17 C13 C10 120.7(2) . .
C15 C14 C13 120.3(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
N2 C15 C14 120.6(3) . .
N2 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
N2 C16 C17 120.6(3) . .
N2 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C13 120.1(3) . .
C16 C17 H17 119.9 . .
C13 C17 H17 119.9 . .
N2 C18 C3 109.1(2) . 2_666
N2 C18 H18A 109.9 . .
C3 C18 H18A 109.9 2_666 .
N2 C18 H18B 109.9 . .
C3 C18 H18B 109.9 2_666 .
H18A C18 H18B 108.3 . .
C20 C19 C23 120.0(3) 2_666 .
C20 C19 H19 120.0 2_666 .
C23 C19 H19 120.0 . .
C19 C20 C21 121.4(3) 2_666 .
C19 C20 H20 119.3 2_666 .
C21 C20 H20 119.3 . .
C22 C21 C20 119.8(3) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 O1 124.7(3) . .
C21 C22 C23 121.1(3) . .
O1 C22 C23 114.2(2) . .
C19 C23 C23 120.0(3) . 2_666
C19 C23 C22 122.3(3) . .
C23 C23 C22 117.7(3) 2_666 .
O1 C24 C25 109.0(2) . .
O1 C24 H24A 109.9 . .
C25 C24 H24A 109.9 . .
O1 C24 H24B 109.9 . .
C25 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
O2 C25 C24 109.7(2) . .
O2 C25 H25A 109.7 . .
C24 C25 H25A 109.7 . .
O2 C25 H25B 109.7 . .
C24 C25 H25B 109.7 . .
H25A C25 H25B 108.2 . .
O2 C26 C27 109.2(3) . .
O2 C26 H26A 109.8 . .
C27 C26 H26A 109.8 . .
O2 C26 H26B 109.8 . .
C27 C26 H26B 109.8 . .
H26A C26 H26B 108.3 . .
O3 C27 C26 109.9(3) . .
O3 C27 H27A 109.7 . .
C26 C27 H27A 109.7 . .
O3 C27 H27B 109.7 . .
C26 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
O3 C28 C29 111.9(3) . .
O3 C28 H28A 109.2 . .
C29 C28 H28A 109.2 . .
O3 C28 H28B 109.2 . .
C29 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C30 C29 C28 176.2(4) . .
C29 C30 H30 180.0 . .
C12 N1 C8 120.5(2) . .
C12 N1 C7 119.0(2) . .
C8 N1 C7 120.4(2) . .
C16 N2 C15 120.5(2) . .
C16 N2 C18 119.6(2) . .
C15 N2 C18 119.8(2) . .
C22 O1 C24 116.2(2) . .
C26 O2 C25 112.1(2) . .
C28 O3 C27 111.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 P1 1.5980(19) .
F2 P1 1.608(2) .
F3 P1 1.597(2) .
F4 P1 1.601(2) .
F5 P1 1.602(2) .
F6 P1 1.598(2) .
F7 P2 1.608(2) .
F8 P2 1.593(2) .
F9 P2 1.598(2) .
F10 P2 1.606(2) .
F11 P2 1.577(2) .
F12 P2 1.589(2) .
C1 C2 1.393(4) .
C1 C6 1.396(4) .
C1 H1 0.9500 .
C2 C3 1.392(4) .
C2 H2 0.9500 .
C3 C4 1.391(4) .
C3 C18 1.512(4) 2_666
C4 C5 1.392(4) .
C4 H4 0.9500 .
C5 C6 1.387(4) .
C5 H5 0.9500 .
C6 C7 1.507(4) .
C7 N1 1.502(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 N1 1.343(4) .
C8 C9 1.375(4) .
C8 H8 0.9500 .
C9 C10 1.391(4) .
C9 H9 0.9500 .
C10 C11 1.396(4) .
C10 C13 1.495(4) .
C11 C12 1.378(4) .
C11 H11 0.9500 .
C12 N1 1.343(4) .
C12 H12 0.9500 .
C13 C14 1.388(4) .
C13 C17 1.395(4) .
C14 C15 1.373(4) .
C14 H14 0.9500 .
C15 N2 1.348(4) .
C15 H15 0.9500 .
C16 N2 1.346(4) .
C16 C17 1.373(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 N2 1.497(4) .
C18 C3 1.512(4) 2_666
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.371(4) 2_666
C19 C23 1.408(4) .
C19 H19 0.9500 .
C20 C19 1.371(4) 2_666
C20 C21 1.409(4) .
C20 H20 0.9500 .
C21 C22 1.366(4) .
C21 H21 0.9500 .
C22 O1 1.371(3) .
C22 C23 1.438(4) .
C23 C23 1.427(6) 2_666
C24 O1 1.444(4) .
C24 C25 1.494(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O2 1.415(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O2 1.412(4) .
C26 C27 1.510(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O3 1.426(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O3 1.422(4) .
C28 C29 1.465(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.178(5) .
C30 H30 0.9500 .
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_4
C6 C1 C2 C3 -0.4(4) . .
C1 C2 C3 C4 -5.0(4) . .
C1 C2 C3 C18 170.6(2) . 2_666
C2 C3 C4 C5 4.7(4) . .
C18 C3 C4 C5 -170.9(3) 2_666 .
C3 C4 C5 C6 0.9(4) . .
C4 C5 C6 C1 -6.2(4) . .
C4 C5 C6 C7 169.3(3) . .
C2 C1 C6 C5 6.0(4) . .
C2 C1 C6 C7 -169.6(3) . .
C5 C6 C7 N1 -88.7(3) . .
C1 C6 C7 N1 86.8(3) . .
N1 C8 C9 C10 0.5(4) . .
C8 C9 C10 C11 -1.8(4) . .
C8 C9 C10 C13 174.4(3) . .
C9 C10 C11 C12 1.8(4) . .
C13 C10 C11 C12 -174.5(2) . .
C10 C11 C12 N1 -0.4(4) . .
C9 C10 C13 C14 166.4(3) . .
C11 C10 C13 C14 -17.6(4) . .
C9 C10 C13 C17 -17.1(4) . .
C11 C10 C13 C17 159.0(3) . .
C17 C13 C14 C15 -3.9(4) . .
C10 C13 C14 C15 172.8(3) . .
C13 C14 C15 N2 0.9(4) . .
N2 C16 C17 C13 0.5(4) . .
C14 C13 C17 C16 3.2(4) . .
C10 C13 C17 C16 -173.5(2) . .
C19 C20 C21 C22 -1.1(4) 2_666 .
C20 C21 C22 O1 -176.7(3) . .
C20 C21 C22 C23 2.4(4) . .
C20 C19 C23 C23 -1.1(5) 2_666 2_666
C20 C19 C23 C22 178.7(3) 2_666 .
C21 C22 C23 C19 178.2(3) . .
O1 C22 C23 C19 -2.6(4) . .
C21 C22 C23 C23 -2.0(5) . 2_666
O1 C22 C23 C23 177.2(3) . 2_666
O1 C24 C25 O2 -68.6(3) . .
O2 C26 C27 O3 72.5(3) . .
C11 C12 N1 C8 -0.9(4) . .
C11 C12 N1 C7 175.3(2) . .
C9 C8 N1 C12 0.9(4) . .
C9 C8 N1 C7 -175.3(3) . .
C6 C7 N1 C12 -76.5(3) . .
C6 C7 N1 C8 99.7(3) . .
C17 C16 N2 C15 -3.7(4) . .
C17 C16 N2 C18 171.8(2) . .
C14 C15 N2 C16 2.9(4) . .
C14 C15 N2 C18 -172.5(3) . .
C3 C18 N2 C16 -82.2(3) 2_666 .
C3 C18 N2 C15 93.2(3) 2_666 .
C21 C22 O1 C24 2.9(4) . .
C23 C22 O1 C24 -176.3(2) . .
C25 C24 O1 C22 166.3(2) . .
C27 C26 O2 C25 -179.5(3) . .
C24 C25 O2 C26 -150.0(3) . .
C29 C28 O3 C27 74.0(4) . .
C26 C27 O3 C28 -179.2(3) . .
