#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/70/1507061.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_1507061
loop_
_publ_author_name
'Suijkerbuijk, Bart M. J. M.'
'Lutz, Martin'
'Spek, Anthony L.'
'van Koten, Gerard'
'Klein Gebbink, Robertus J. M.'
_publ_section_title
;
 Pincer-porphyrin hybrids.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              3023
_journal_page_last               3026
_journal_paper_doi               10.1021/ol049034s
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C60 H62 N4 O8'
_chemical_formula_sum            'C60 H62 N4 O8'
_chemical_formula_weight         967.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.5709(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0191(2)
_cell_length_b                   9.94450(10)
_cell_length_c                   18.9747(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2581.90(6)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD + Sortav'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41793
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0443
_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)+(0.0698P)²+0.8100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                3691
_reflns_number_total             4830
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ol049034ssi20040525_074141.cif
_cod_data_source_block           s2684a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1507061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.36770(12) 0.34554(14) 0.37334(7) 0.0478(4) Uani 1 1 d . . .
O2 O 0.28264(12) -0.18499(14) 0.10984(8) 0.0527(4) Uani 1 1 d . . .
O3A O 1.0030(2) -0.1347(3) 0.0883(2) 0.0443(10) Uani 0.65 1 d PDU A 1
O3B O 0.9745(6) -0.1505(6) 0.1077(4) 0.068(3) Uani 0.35 1 d PDU A 2
O4 O 1.08928(10) 0.44078(15) 0.18337(7) 0.0490(4) Uani 1 1 d . . .
N1 N 0.55123(9) 0.35698(13) 0.07291(7) 0.0193(3) Uani 1 1 d . . .
N2 N 0.36000(9) 0.48104(12) 0.02137(7) 0.0189(3) Uani 1 1 d . . .
H2N H 0.4225 0.4884 0.0108 0.050 Uiso 1 1 d . . .
C1 C 0.64343(11) 0.30337(15) 0.08980(8) 0.0197(3) Uani 1 1 d . . .
C2 C 0.64888(12) 0.19762(16) 0.14304(8) 0.0247(4) Uani 1 1 d . . .
H2 H 0.7046 0.1447 0.1631 0.030 Uiso 1 1 calc R . .
C3 C 0.56038(12) 0.18863(16) 0.15860(9) 0.0257(4) Uani 1 1 d . . .
H3 H 0.5414 0.1286 0.1920 0.031 Uiso 1 1 calc R . .
C4 C 0.49908(11) 0.28796(15) 0.11467(8) 0.0201(3) Uani 1 1 d . . .
C5 C 0.40024(11) 0.30525(15) 0.11464(8) 0.0201(3) Uani 1 1 d . . .
C6 C 0.33651(11) 0.39385(15) 0.07099(8) 0.0208(3) Uani 1 1 d . . .
C7 C 0.23496(11) 0.41167(17) 0.06887(9) 0.0258(4) Uani 1 1 d . . .
H7 H 0.1978 0.3638 0.0970 0.031 Uiso 1 1 calc R . .
C8 C 0.20070(12) 0.50896(16) 0.01972(9) 0.0254(4) Uani 1 1 d . . .
H8 H 0.1354 0.5414 0.0076 0.030 Uiso 1 1 calc R . .
C9 C 0.27946(11) 0.55411(15) -0.01066(8) 0.0201(3) Uani 1 1 d . . .
C10 C 0.72307(11) 0.34392(15) 0.06145(8) 0.0199(3) Uani 1 1 d . . .
C11 C 0.35891(11) 0.21802(16) 0.16518(8) 0.0225(3) Uani 1 1 d . . .
C12 C 0.36721(12) 0.25678(17) 0.23661(9) 0.0258(4) Uani 1 1 d . . .
H12 H 0.3948 0.3417 0.2525 0.031 Uiso 1 1 calc R . .
C13 C 0.33525(13) 0.17181(18) 0.28480(9) 0.0306(4) Uani 1 1 d . . .
C14 C 0.29588(13) 0.04819(18) 0.26091(10) 0.0341(4) Uani 1 1 d . . .
H14 H 0.2750 -0.0106 0.2940 0.041 Uiso 1 1 calc R . .
C15 C 0.28619(13) 0.00805(17) 0.18986(10) 0.0324(4) Uani 1 1 d . . .
C16 C 0.31753(12) 0.09484(17) 0.14220(9) 0.0286(4) Uani 1 1 d . . .
H16 H 0.3105 0.0693 0.0931 0.034 Uiso 1 1 calc R . .
C17 C 0.81754(11) 0.27076(16) 0.08639(8) 0.0215(3) Uani 1 1 d . . .
C18 C 0.82756(12) 0.14101(16) 0.06153(9) 0.0270(4) Uani 1 1 d . . .
H18 H 0.7751 0.1016 0.0277 0.032 Uiso 1 1 calc R . .
C19 C 0.91281(13) 0.06837(18) 0.08531(9) 0.0321(4) Uani 1 1 d D A .
C20 C 0.98963(12) 0.12778(18) 0.13400(10) 0.0310(4) Uani 1 1 d . . .
H20 H 1.0486 0.0791 0.1502 0.037 Uiso 1 1 calc R . .
C21 C 0.98140(12) 0.25712(17) 0.15923(9) 0.0284(4) Uani 1 1 d . . .
C22 C 0.89474(12) 0.32767(16) 0.13519(9) 0.0253(4) Uani 1 1 d . . .
H22 H 0.8885 0.4161 0.1525 0.030 Uiso 1 1 calc R . .
C23 C 0.34735(17) 0.2087(2) 0.36300(10) 0.0456(5) Uani 1 1 d . . .
H23A H 0.2867 0.1868 0.3793 0.055 Uiso 1 1 calc R . .
H23B H 0.4013 0.1555 0.3924 0.055 Uiso 1 1 calc R . .
C24 C 0.3897(2) 0.3803(2) 0.44733(10) 0.0586(7) Uani 1 1 d . . .
H24A H 0.4036 0.4768 0.4524 0.088 Uiso 1 1 calc R . .
H24B H 0.4470 0.3294 0.4723 0.088 Uiso 1 1 calc R . .
H24C H 0.3338 0.3587 0.4685 0.088 Uiso 1 1 calc R . .
C25 C 0.24226(16) -0.1264(2) 0.16466(12) 0.0475(5) Uani 1 1 d . . .
H25A H 0.2521 -0.1885 0.2064 0.057 Uiso 1 1 calc R . .
H25B H 0.1710 -0.1153 0.1464 0.057 Uiso 1 1 calc R . .
C26 C 0.37769(19) -0.2330(2) 0.13595(14) 0.0627(7) Uani 1 1 d . . .
H26A H 0.4026 -0.2718 0.0960 0.094 Uiso 1 1 calc R . .
H26B H 0.3769 -0.3021 0.1726 0.094 Uiso 1 1 calc R . .
H26C H 0.4200 -0.1586 0.1574 0.094 Uiso 1 1 calc R . .
C27 C 0.91801(16) -0.0737(2) 0.05819(13) 0.0555(6) Uani 1 1 d D . .
H27A H 0.8631 -0.1265 0.0691 0.067 Uiso 0.65 1 calc PR A 1
H27B H 0.9105 -0.0720 0.0051 0.067 Uiso 0.65 1 calc PR A 1
H27C H 0.8514 -0.1124 0.0457 0.067 Uiso 0.35 1 calc PR A 2
H27D H 0.9444 -0.0724 0.0139 0.067 Uiso 0.35 1 calc PR A 2
C28A C 1.0080(4) -0.2710(4) 0.0663(3) 0.0457(14) Uani 0.65 1 d PDU A 1
H28A H 1.0563 -0.3195 0.1025 0.068 Uiso 0.65 1 calc PR A 1
H28B H 1.0273 -0.2740 0.0197 0.068 Uiso 0.65 1 calc PR A 1
H28C H 0.9438 -0.3134 0.0616 0.068 Uiso 0.65 1 calc PR A 1
C28B C 0.9870(9) -0.2850(7) 0.0875(6) 0.057(3) Uani 0.35 1 d PDU A 2
H28D H 1.0527 -0.3157 0.1107 0.086 Uiso 0.35 1 calc PR A 2
H28E H 0.9787 -0.2902 0.0349 0.086 Uiso 0.35 1 calc PR A 2
H28F H 0.9382 -0.3422 0.1027 0.086 Uiso 0.35 1 calc PR A 2
C29 C 1.06394(13) 0.32106(19) 0.21228(11) 0.0378(5) Uani 1 1 d . . .
H29A H 1.0437 0.3390 0.2582 0.045 Uiso 1 1 calc R . .
H29B H 1.1209 0.2597 0.2224 0.045 Uiso 1 1 calc R . .
C30 C 1.16225(15) 0.5128(2) 0.23223(12) 0.0486(5) Uani 1 1 d . . .
H30A H 1.1778 0.5958 0.2093 0.073 Uiso 1 1 calc R . .
H30B H 1.2212 0.4573 0.2456 0.073 Uiso 1 1 calc R . .
H30C H 1.1383 0.5350 0.2756 0.073 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
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'
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
C23 O1 C24 111.82(15) . .
C26 O2 C25 112.51(17) . .
C27 O3A C28A 113.6(3) . .
C27 O3B C28B 116.2(7) . .
C29 O4 C30 112.64(15) . .
C1 N1 C4 105.32(12) . .
C9 N2 C6 110.02(12) . .
C9 N2 H2N 125.4 . .
C6 N2 H2N 124.6 . .
N1 C1 C10 126.06(14) . .
N1 C1 C2 110.45(13) . .
C10 C1 C2 123.48(14) . .
C3 C2 C1 106.94(14) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 106.84(14) . .
C2 C3 H3 126.6 . .
C4 C3 H3 126.6 . .
N1 C4 C5 126.24(14) . .
N1 C4 C3 110.44(13) . .
C5 C4 C3 123.29(14) . .
C6 C5 C4 125.91(14) . .
C6 C5 C11 117.33(13) . .
C4 C5 C11 116.74(13) . .
N2 C6 C5 126.12(14) . .
N2 C6 C7 106.82(13) . .
C5 C6 C7 127.06(14) . .
C8 C7 C6 108.04(14) . .
C8 C7 H7 126.0 . .
C6 C7 H7 126.0 . .
C7 C8 C9 108.26(14) . .
C7 C8 H8 125.9 . .
C9 C8 H8 125.9 . .
N2 C9 C10 125.99(14) . 3_665
N2 C9 C8 106.86(13) . .
C10 C9 C8 127.12(14) 3_665 .
C9 C10 C1 124.94(14) 3_665 .
C9 C10 C17 117.42(13) 3_665 .
C1 C10 C17 117.63(13) . .
C16 C11 C12 119.54(15) . .
C16 C11 C5 120.26(14) . .
C12 C11 C5 120.08(14) . .
C13 C12 C11 120.19(16) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 119.19(16) . .
C14 C13 C23 119.48(16) . .
C12 C13 C23 121.25(17) . .
C13 C14 C15 121.55(15) . .
C13 C14 H14 119.2 . .
C15 C14 H14 119.2 . .
C14 C15 C16 118.50(16) . .
C14 C15 C25 120.79(16) . .
C16 C15 C25 120.71(17) . .
C11 C16 C15 120.99(16) . .
C11 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C22 C17 C18 118.97(14) . .
C22 C17 C10 121.54(14) . .
C18 C17 C10 119.47(14) . .
C19 C18 C17 121.12(15) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 118.94(16) . .
C18 C19 C27 118.61(16) . .
C20 C19 C27 122.44(16) . .
C21 C20 C19 120.91(15) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 119.16(15) . .
C20 C21 C29 121.01(15) . .
C22 C21 C29 119.83(16) . .
C17 C22 C21 120.90(15) . .
C17 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
O1 C23 C13 110.65(15) . .
O1 C23 H23A 109.5 . .
C13 C23 H23A 109.5 . .
O1 C23 H23B 109.5 . .
C13 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
O1 C24 H24A 109.5 . .
O1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O2 C25 C15 113.44(16) . .
O2 C25 H25A 108.9 . .
C15 C25 H25A 108.9 . .
O2 C25 H25B 108.9 . .
C15 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
O2 C26 H26A 109.5 . .
O2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O3B C27 C19 111.2(4) . .
O3A C27 C19 112.3(2) . .
O3A C27 H27A 109.1 . .
C19 C27 H27A 109.1 . .
O3A C27 H27B 109.1 . .
C19 C27 H27B 109.1 . .
H27A C27 H27B 107.9 . .
O3B C27 H27C 109.4 . .
C19 C27 H27C 109.4 . .
O3B C27 H27D 109.4 . .
C19 C27 H27D 109.4 . .
H27C C27 H27D 108.0 . .
O3A C28A H28A 109.5 . .
O3A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
O3A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
O3B C28B H28D 109.5 . .
O3B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
O3B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
O4 C29 C21 108.94(15) . .
O4 C29 H29A 109.9 . .
C21 C29 H29A 109.9 . .
O4 C29 H29B 109.9 . .
C21 C29 H29B 109.9 . .
H29A C29 H29B 108.3 . .
O4 C30 H30A 109.5 . .
O4 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O4 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C23 1.396(2) .
O1 C24 1.413(2) .
O2 C26 1.400(3) .
O2 C25 1.413(3) .
O3A C27 1.348(3) .
O3A C28A 1.424(4) .
O3B C27 1.330(6) .
O3B C28B 1.412(7) .
O4 C29 1.389(2) .
O4 C30 1.416(2) .
N1 C1 1.3702(19) .
N1 C4 1.3732(19) .
N2 C9 1.3688(19) .
N2 C6 1.3717(19) .
N2 H2N 0.9434 .
C1 C10 1.400(2) .
C1 C2 1.449(2) .
C2 C3 1.339(2) .
C2 H2 0.9500 .
C3 C4 1.448(2) .
C3 H3 0.9500 .
C4 C5 1.396(2) .
C5 C6 1.392(2) .
C5 C11 1.500(2) .
C6 C7 1.426(2) .
C7 C8 1.357(2) .
C7 H7 0.9500 .
C8 C9 1.425(2) .
C8 H8 0.9500 .
C9 C10 1.394(2) 3_665
C10 C9 1.394(2) 3_665
C10 C17 1.495(2) .
C11 C16 1.385(2) .
C11 C12 1.389(2) .
C12 C13 1.389(2) .
C12 H12 0.9500 .
C13 C14 1.383(3) .
C13 C23 1.502(2) .
C14 C15 1.384(3) .
C14 H14 0.9500 .
C15 C16 1.389(2) .
C15 C25 1.506(3) .
C16 H16 0.9500 .
C17 C22 1.383(2) .
C17 C18 1.391(2) .
C18 C19 1.385(2) .
C18 H18 0.9500 .
C19 C20 1.389(2) .
C19 C27 1.511(3) .
C20 C21 1.386(2) .
C20 H20 0.9500 .
C21 C22 1.391(2) .
C21 C29 1.500(2) .
C22 H22 0.9500 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 H27C 0.9900 .
C27 H27D 0.9900 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 N1 C1 C10 -178.73(14) . .
C4 N1 C1 C2 0.41(16) . .
N1 C1 C2 C3 -0.58(18) . .
C10 C1 C2 C3 178.58(15) . .
C1 C2 C3 C4 0.48(18) . .
C1 N1 C4 C5 -178.22(14) . .
C1 N1 C4 C3 -0.11(16) . .
C2 C3 C4 N1 -0.25(18) . .
C2 C3 C4 C5 177.93(15) . .
N1 C4 C5 C6 1.5(3) . .
C3 C4 C5 C6 -176.43(15) . .
N1 C4 C5 C11 -179.98(14) . .
C3 C4 C5 C11 2.1(2) . .
C9 N2 C6 C5 -178.97(14) . .
C9 N2 C6 C7 1.14(17) . .
C4 C5 C6 N2 -1.2(3) . .
C11 C5 C6 N2 -179.73(14) . .
C4 C5 C6 C7 178.70(16) . .
C11 C5 C6 C7 0.1(2) . .
N2 C6 C7 C8 -0.94(18) . .
C5 C6 C7 C8 179.17(15) . .
C6 C7 C8 C9 0.40(19) . .
C6 N2 C9 C10 177.16(14) . 3_665
C6 N2 C9 C8 -0.90(17) . .
C7 C8 C9 N2 0.28(18) . .
C7 C8 C9 C10 -177.74(15) . 3_665
N1 C1 C10 C9 -0.4(2) . 3_665
C2 C1 C10 C9 -179.47(14) . 3_665
N1 C1 C10 C17 -179.21(14) . .
C2 C1 C10 C17 1.8(2) . .
C6 C5 C11 C16 87.79(19) . .
C4 C5 C11 C16 -90.90(18) . .
C6 C5 C11 C12 -96.07(18) . .
C4 C5 C11 C12 85.24(19) . .
C16 C11 C12 C13 0.8(2) . .
C5 C11 C12 C13 -175.41(15) . .
C11 C12 C13 C14 0.5(3) . .
C11 C12 C13 C23 177.31(16) . .
C12 C13 C14 C15 -1.0(3) . .
C23 C13 C14 C15 -177.92(17) . .
C13 C14 C15 C16 0.3(3) . .
C13 C14 C15 C25 -179.41(17) . .
C12 C11 C16 C15 -1.5(2) . .
C5 C11 C16 C15 174.68(15) . .
C14 C15 C16 C11 0.9(3) . .
C25 C15 C16 C11 -179.32(16) . .
C9 C10 C17 C22 76.46(19) 3_665 .
C1 C10 C17 C22 -104.68(18) . .
C9 C10 C17 C18 -105.21(17) 3_665 .
C1 C10 C17 C18 73.64(19) . .
C22 C17 C18 C19 0.6(2) . .
C10 C17 C18 C19 -177.81(15) . .
C17 C18 C19 C20 -0.9(3) . .
C17 C18 C19 C27 178.02(18) . .
C18 C19 C20 C21 0.6(3) . .
C27 C19 C20 C21 -178.26(19) . .
C19 C20 C21 C22 0.0(3) . .
C19 C20 C21 C29 179.48(17) . .
C18 C17 C22 C21 0.1(2) . .
C10 C17 C22 C21 178.45(14) . .
C20 C21 C22 C17 -0.4(3) . .
C29 C21 C22 C17 -179.88(16) . .
C24 O1 C23 C13 -173.70(18) . .
C14 C13 C23 O1 -167.15(17) . .
C12 C13 C23 O1 16.0(3) . .
C26 O2 C25 C15 72.6(2) . .
C14 C15 C25 O2 -147.12(18) . .
C16 C15 C25 O2 33.2(3) . .
C28B O3B C27 O3A -80.5(12) . .
C28B O3B C27 C19 -178.3(7) . .
C28A O3A C27 O3B 84.1(10) . .
C28A O3A C27 C19 177.1(3) . .
C18 C19 C27 O3B -148.1(4) . .
C20 C19 C27 O3B 30.8(5) . .
C18 C19 C27 O3A -176.9(2) . .
C20 C19 C27 O3A 2.0(4) . .
C30 O4 C29 C21 175.75(16) . .
C20 C21 C29 O4 123.21(18) . .
C22 C21 C29 O4 -57.3(2) . .
