#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:54:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178923 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/52/4115269.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_4115269
loop_
_publ_author_name
'Jonathan L. Sessler'
'Hiromitsu Maeda'
'Toshihisa Mizuno'
'Vincent M. Lynch'
'Hiroyuki Furuta'
_publ_section_title
;
 Quinoxaline-Bridged Porphyrinoids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13474
_journal_page_last               13479
_journal_paper_doi               10.1021/ja0273750
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C72 H52 Cl12 N12 O4'
_chemical_formula_weight         1574.66
_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                112.061(1)
_cell_angle_beta                 95.776(1)
_cell_angle_gamma                102.885(1)
_cell_formula_units_Z            1
_cell_length_a                   11.3486(2)
_cell_length_b                   11.4566(2)
_cell_length_c                   15.2482(3)
_cell_measurement_temperature    153(2)
_cell_volume                     1753.40(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12051
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       lathes
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0015(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   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.0797
_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)+(0.0171P)²+3.2658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                4091
_reflns_number_total             7888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0273750-2_s2_2.cif
_cod_data_source_block           JA0273750-3b(4CHCl3)
_cod_original_cell_volume        1753.39(6)
_cod_database_code               4115269
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
N1 N 0.6315(3) 0.4730(3) 0.2826(2) 0.0198(8) Uani 1 1 d
C2 C 0.6948(3) 0.5219(4) 0.3762(3) 0.0198(9) Uani 1 1 d
C3 C 0.8065(4) 0.4929(4) 0.3722(3) 0.0237(9) Uani 1 1 d
C4 C 0.8084(4) 0.4241(4) 0.2746(3) 0.0239(9) Uani 1 1 d
C5 C 0.6986(3) 0.4121(4) 0.2193(3) 0.0217(9) Uani 1 1 d
C6 C 0.6606(4) 0.3618(4) 0.1169(3) 0.0260(10) Uani 1 1 d
N7 N 0.5640(3) 0.3771(3) 0.0775(2) 0.0241(8) Uani 1 1 d
C8 C 0.5356(3) 0.3406(4) -0.0233(3) 0.0227(9) Uani 1 1 d
C9 C 0.6208(4) 0.3334(4) -0.0810(3) 0.0299(10) Uani 1 1 d
C10 C 0.5858(4) 0.3062(5) -0.1798(3) 0.0346(11) Uani 1 1 d
C11 C 0.4676(4) 0.2884(5) -0.2201(3) 0.0310(11) Uani 1 1 d
C12 C 0.3754(4) 0.2980(4) -0.1635(3) 0.0251(10) Uani 1 1 d
C13 C 0.2543(4) 0.2874(4) -0.2006(3) 0.0260(10) Uani 1 1 d
C14 C 0.1644(3) 0.2993(4) -0.1436(3) 0.0223(9) Uani 1 1 d
C15 C 0.0408(4) 0.2910(4) -0.1804(3) 0.0267(10) Uani 1 1 d
C16 C -0.0440(4) 0.3000(4) -0.1234(3) 0.0267(10) Uani 1 1 d
C17 C -0.0120(4) 0.3206(4) -0.0256(3) 0.0272(10) Uani 1 1 d
C18 C 0.1055(4) 0.3306(4) 0.0136(3) 0.0234(9) Uani 1 1 d
C19 C 0.1983(3) 0.3202(4) -0.0446(3) 0.0193(9) Uani 1 1 d
C20 C 0.3197(4) 0.3333(4) -0.0068(3) 0.0217(9) Uani 1 1 d
C21 C 0.4095(3) 0.3225(4) -0.0631(3) 0.0209(9) Uani 1 1 d
N22 N 0.1441(3) 0.3465(3) 0.1097(2) 0.0228(8) Uani 1 1 d
C23 C 0.1123(4) 0.4319(4) 0.1780(3) 0.0224(9) Uani 1 1 d
C24 C 0.1539(3) 0.4600(4) 0.2783(3) 0.0221(9) Uani 1 1 d
N25 N 0.2233(3) 0.3920(4) 0.3062(2) 0.0221(8) Uani 1 1 d
C26 C 0.2578(3) 0.4445(4) 0.4050(3) 0.0211(9) Uani 1 1 d
C27 C 0.2085(4) 0.5493(4) 0.4406(3) 0.0229(9) Uani 1 1 d
C28 C 0.1438(4) 0.5585(4) 0.3616(3) 0.0259(10) Uani 1 1 d
C29 C 0.3362(3) 0.3853(4) 0.4469(3) 0.0197(9) Uani 1 1 d
N30 N 0.3895(3) 0.3098(3) 0.3822(2) 0.0221(8) Uani 1 1 d
C31 C 0.4656(3) 0.2499(4) 0.4111(3) 0.0208(9) Uani 1 1 d
C32 C 0.5248(4) 0.1727(4) 0.3441(3) 0.0239(9) Uani 1 1 d
C33 C 0.6019(3) 0.1126(4) 0.3728(3) 0.0233(9) Uani 1 1 d
C34 C 0.6218(3) 0.1253(4) 0.4713(3) 0.0230(9) Uani 1 1 d
C35 C 0.5658(4) 0.1996(4) 0.5371(3) 0.0229(9) Uani 1 1 d
C36 C 0.4876(3) 0.2652(4) 0.5079(3) 0.0208(9) Uani 1 1 d
N37 N 0.4353(3) 0.3423(3) 0.5745(2) 0.0208(7) Uani 1 1 d
C38 C 0.3595(3) 0.4008(4) 0.5458(3) 0.0203(9) Uani 1 1 d
O39 O 0.6668(2) 0.0390(3) 0.31680(18) 0.0259(7) Uani 1 1 d
C40 C 0.6546(5) 0.0266(5) 0.2186(3) 0.0329(11) Uani 1 1 d
O41 O 0.7015(2) 0.0606(3) 0.49093(19) 0.0281(7) Uani 1 1 d
C42 C 0.7229(4) 0.0675(6) 0.5876(3) 0.0320(11) Uani 1 1 d
H1 H 0.446(3) 0.277(3) -0.284(3) 0.011(9) Uiso 1 1 d
H1 H 0.561(4) 0.479(4) 0.264(3) 0.020(11) Uiso 1 1 d
H3 H 0.870(3) 0.522(4) 0.424(3) 0.020(10) Uiso 1 1 d
H4 H 0.872(3) 0.390(4) 0.250(3) 0.021(10) Uiso 1 1 d
H6 H 0.712(3) 0.314(4) 0.080(3) 0.030(11) Uiso 1 1 d
H9 H 0.702(4) 0.347(4) -0.055(3) 0.021(10) Uiso 1 1 d
H10 H 0.649(3) 0.308(4) -0.218(3) 0.027(11) Uiso 1 1 d
H13 H 0.233(3) 0.270(4) -0.267(3) 0.020(10) Uiso 1 1 d
H15 H 0.023(3) 0.280(4) -0.244(3) 0.020(10) Uiso 1 1 d
H16 H -0.125(4) 0.287(4) -0.151(3) 0.025(11) Uiso 1 1 d
H17 H -0.072(3) 0.325(3) 0.011(3) 0.018(10) Uiso 1 1 d
H20 H 0.340(3) 0.345(3) 0.054(2) 0.005(9) Uiso 1 1 d
H23 H 0.066(3) 0.486(4) 0.166(3) 0.023(10) Uiso 1 1 d
H25 H 0.244(4) 0.327(4) 0.272(3) 0.043(14) Uiso 1 1 d
H27 H 0.220(3) 0.609(4) 0.502(3) 0.015(10) Uiso 1 1 d
H28 H 0.104(3) 0.620(4) 0.364(3) 0.024(11) Uiso 1 1 d
H32 H 0.506(3) 0.168(4) 0.282(3) 0.027(11) Uiso 1 1 d
H35 H 0.580(3) 0.206(4) 0.600(3) 0.021(10) Uiso 1 1 d
H40B H 0.710(4) -0.031(4) 0.189(3) 0.031(11) Uiso 1 1 d
H40C H 0.570(4) -0.025(4) 0.184(3) 0.044(14) Uiso 1 1 d
H40A H 0.678(4) 0.109(4) 0.216(3) 0.036(13) Uiso 1 1 d
H42A H 0.765(4) 0.162(4) 0.633(3) 0.036(13) Uiso 1 1 d
H42B H 0.647(4) 0.033(4) 0.605(3) 0.031(11) Uiso 1 1 d
H42C H 0.779(4) 0.015(4) 0.586(3) 0.036(12) Uiso 1 1 d
Cl1A Cl 0.94821(12) 0.26415(12) 0.38780(10) 0.0481(3) Uani 1 1 d
Cl2A Cl 1.05674(13) 0.16974(13) 0.51810(9) 0.0524(4) Uani 1 1 d
Cl3A Cl 0.99849(12) 0.01440(13) 0.31232(9) 0.0546(4) Uani 1 1 d
C1A C 0.9548(4) 0.1246(4) 0.4085(3) 0.0291(10) Uani 1 1 d
H1A H 0.869(4) 0.078(4) 0.408(3) 0.050(14) Uiso 1 1 d
Cl1B Cl 0.18775(14) 0.03784(15) 0.15047(10) 0.0652(4) Uani 1 1 d
Cl2B Cl 0.12579(13) -0.06478(16) -0.05850(10) 0.0650(4) Uani 1 1 d
Cl3B Cl 0.37939(13) 0.04864(19) 0.04116(12) 0.0789(5) Uani 1 1 d
C1B C 0.2274(4) 0.0540(5) 0.0473(4) 0.0408(12) Uani 1 1 d
H1B H 0.225(4) 0.139(4) 0.053(3) 0.039(13) Uiso 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'
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'
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_3
C5 N1 C2 110.8(3) .
C5 N1 H1 122(3) .
C2 N1 H1 127(3) .
N1 C2 C3 106.8(3) .
N1 C2 C38 118.4(3) 2_666
C3 C2 C38 134.5(4) 2_666
C2 C3 C4 107.7(4) .
C2 C3 H3 125(2) .
C4 C3 H3 127(2) .
C5 C4 C3 108.2(3) .
C5 C4 H4 125(2) .
C3 C4 H4 127(2) .
N1 C5 C4 106.5(3) .
N1 C5 C6 123.2(4) .
C4 C5 C6 129.9(3) .
N7 C6 C5 121.9(4) .
N7 C6 H6 122(2) .
C5 C6 H6 116(2) .
C6 N7 C8 121.1(3) .
C9 C8 N7 124.5(4) .
C9 C8 C21 119.6(4) .
N7 C8 C21 115.6(3) .
C8 C9 C10 120.8(4) .
C8 C9 H9 120(2) .
C10 C9 H9 120(2) .
C11 C10 C9 121.3(4) .
C11 C10 H10 119(2) .
C9 C10 H10 119(2) .
C10 C11 C12 120.6(4) .
C10 C11 H1 121(2) .
C12 C11 H1 118(2) .
C13 C12 C11 122.6(4) .
C13 C12 C21 118.9(3) .
C11 C12 C21 118.5(4) .
C12 C13 C14 122.2(4) .
C12 C13 H13 118(2) .
C14 C13 H13 120(2) .
C13 C14 C15 122.6(4) .
C13 C14 C19 118.5(3) .
C15 C14 C19 118.9(3) .
C16 C15 C14 120.6(4) .
C16 C15 H15 123(2) .
C14 C15 H15 117(2) .
C15 C16 C17 121.2(4) .
C15 C16 H16 118(2) .
C17 C16 H16 120(2) .
C18 C17 C16 120.5(4) .
C18 C17 H17 120(2) .
C16 C17 H17 119(2) .
C17 C18 N22 124.2(3) .
C17 C18 C19 120.2(3) .
N22 C18 C19 115.5(3) .
C20 C19 C14 119.4(3) .
C20 C19 C18 122.0(3) .
C14 C19 C18 118.5(3) .
C19 C20 C21 122.1(4) .
C19 C20 H20 119(2) .
C21 C20 H20 119(2) .
C20 C21 C8 122.0(3) .
C20 C21 C12 118.8(3) .
C8 C21 C12 119.1(3) .
C23 N22 C18 118.4(3) .
N22 C23 C24 122.0(4) .
N22 C23 H23 122(2) .
C24 C23 H23 116(2) .
N25 C24 C28 107.0(3) .
N25 C24 C23 122.3(4) .
C28 C24 C23 130.6(4) .
C24 N25 C26 110.4(3) .
C24 N25 H25 128(3) .
C26 N25 H25 121(3) .
N25 C26 C27 106.9(3) .
N25 C26 C29 117.4(3) .
C27 C26 C29 135.7(4) .
C26 C27 C28 107.7(4) .
C26 C27 H27 129(2) .
C28 C27 H27 123(2) .
C24 C28 C27 108.1(4) .
C24 C28 H28 126(2) .
C27 C28 H28 126(2) .
N30 C29 C38 119.9(3) .
N30 C29 C26 112.9(3) .
C38 C29 C26 127.2(3) .
C29 N30 C31 119.4(3) .
N30 C31 C36 120.4(3) .
N30 C31 C32 119.9(3) .
C36 C31 C32 119.8(4) .
C33 C32 C31 120.1(4) .
C33 C32 H32 125(2) .
C31 C32 H32 115(2) .
O39 C33 C32 126.1(4) .
O39 C33 C34 113.8(3) .
C32 C33 C34 120.1(3) .
C35 C34 O41 125.1(4) .
C35 C34 C33 120.6(4) .
O41 C34 C33 114.3(3) .
C34 C35 C36 119.4(4) .
C34 C35 H35 119(2) .
C36 C35 H35 122(2) .
N37 C36 C31 121.0(3) .
N37 C36 C35 119.1(3) .
C31 C36 C35 119.9(3) .
C38 N37 C36 118.6(3) .
N37 C38 C29 120.7(3) .
N37 C38 C2 113.5(3) 2_666
C29 C38 C2 125.7(3) 2_666
C33 O39 C40 116.6(3) .
O39 C40 H40B 105(2) .
O39 C40 H40C 109(3) .
H40B C40 H40C 106(3) .
O39 C40 H40A 112(3) .
H40B C40 H40A 112(3) .
H40C C40 H40A 113(4) .
C34 O41 C42 116.7(3) .
O41 C42 H42A 108(2) .
O41 C42 H42B 112(2) .
H42A C42 H42B 112(3) .
O41 C42 H42C 104(2) .
H42A C42 H42C 110(3) .
H42B C42 H42C 111(3) .
Cl3A C1A Cl1A 110.1(2) .
Cl3A C1A Cl2A 111.0(2) .
Cl1A C1A Cl2A 110.5(2) .
Cl3A C1A H1A 105(3) .
Cl1A C1A H1A 108(3) .
Cl2A C1A H1A 112(3) .
Cl1B C1B Cl3B 111.1(3) .
Cl1B C1B Cl2B 112.2(3) .
Cl3B C1B Cl2B 110.3(3) .
Cl1B C1B H1B 107(3) .
Cl3B C1B H1B 106(3) .
Cl2B C1B H1B 109(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.370(4) .
N1 C2 1.371(5) .
N1 H1 0.84(4) .
C2 C3 1.382(5) .
C2 C38 1.476(5) 2_666
C3 C4 1.404(5) .
C3 H3 0.91(4) .
C4 C5 1.381(5) .
C4 H4 0.94(4) .
C5 C6 1.426(5) .
C6 N7 1.275(5) .
C6 H6 0.96(4) .
N7 C8 1.414(5) .
C8 C9 1.367(5) .
C8 C21 1.435(5) .
C9 C10 1.413(6) .
C9 H9 0.92(4) .
C10 C11 1.355(6) .
C10 H10 0.96(4) .
C11 C12 1.419(5) .
C11 H1 0.93(3) .
C12 C13 1.393(5) .
C12 C21 1.442(5) .
C13 C14 1.401(5) .
C13 H13 0.95(4) .
C14 C15 1.427(5) .
C14 C19 1.435(5) .
C15 C16 1.355(5) .
C15 H15 0.92(4) .
C16 C17 1.414(6) .
C16 H16 0.93(4) .
C17 C18 1.367(5) .
C17 H17 0.92(4) .
C18 N22 1.416(5) .
C18 C19 1.441(5) .
C19 C20 1.391(5) .
C20 C21 1.393(5) .
C20 H20 0.88(3) .
N22 C23 1.281(5) .
C23 C24 1.443(5) .
C23 H23 0.96(4) .
C24 N25 1.365(5) .
C24 C28 1.382(5) .
N25 C26 1.371(5) .
N25 H25 0.83(4) .
C26 C27 1.386(5) .
C26 C29 1.462(5) .
C27 C28 1.397(5) .
C27 H27 0.90(4) .
C28 H28 0.91(4) .
C29 N30 1.341(4) .
C29 C38 1.439(5) .
N30 C31 1.351(5) .
C31 C36 1.409(5) .
C31 C32 1.415(5) .
C32 C33 1.360(5) .
C32 H32 0.92(4) .
C33 O39 1.358(4) .
C33 C34 1.443(5) .
C34 C35 1.365(5) .
C34 O41 1.367(4) .
C35 C36 1.421(5) .
C35 H35 0.93(4) .
C36 N37 1.358(4) .
N37 C38 1.335(4) .
C38 C2 1.476(5) 2_666
O39 C40 1.438(5) .
C40 H40B 1.02(4) .
C40 H40C 0.98(5) .
C40 H40A 0.94(4) .
O41 C42 1.438(5) .
C42 H42A 1.01(4) .
C42 H42B 0.97(4) .
C42 H42C 0.97(4) .
Cl1A C1A 1.758(4) .
Cl2A C1A 1.759(4) .
Cl3A C1A 1.740(4) .
C1A H1A 1.00(4) .
Cl1B C1B 1.742(5) .
Cl2B C1B 1.750(5) .
Cl3B C1B 1.750(5) .
C1B H1B 0.95(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1A H1A O39 1.00(4) 2.42(4) 3.197(5) 135(3)
C1A H1A O41 1.00(4) 2.40(4) 3.295(5) 149(4)
C1B H1B N22 0.95(4) 2.61(4) 3.498(6) 155(3)
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
C5 N1 C2 C3 0.9(4) . .
C5 N1 C2 C38 175.7(3) . 2_666
N1 C2 C3 C4 -0.8(5) . .
C38 C2 C3 C4 -174.4(4) 2_666 .
C2 C3 C4 C5 0.4(5) . .
C2 N1 C5 C4 -0.6(4) . .
C2 N1 C5 C6 -174.5(4) . .
C3 C4 C5 N1 0.1(5) . .
C3 C4 C5 C6 173.4(4) . .
N1 C5 C6 N7 4.0(6) . .
C4 C5 C6 N7 -168.3(4) . .
C5 C6 N7 C8 172.4(4) . .
C6 N7 C8 C9 -25.0(6) . .
C6 N7 C8 C21 160.9(4) . .
N7 C8 C9 C10 -175.0(4) . .
C21 C8 C9 C10 -1.0(6) . .
C8 C9 C10 C11 1.0(7) . .
C9 C10 C11 C12 0.7(7) . .
C10 C11 C12 C13 176.5(4) . .
C10 C11 C12 C21 -2.2(6) . .
C11 C12 C13 C14 -178.9(4) . .
C21 C12 C13 C14 -0.2(6) . .
C12 C13 C14 C15 178.8(4) . .
C12 C13 C14 C19 -1.4(6) . .
C13 C14 C15 C16 178.4(4) . .
C19 C14 C15 C16 -1.4(6) . .
C14 C15 C16 C17 1.4(7) . .
C15 C16 C17 C18 -0.8(7) . .
C16 C17 C18 N22 -177.6(4) . .
C16 C17 C18 C19 0.0(6) . .
C13 C14 C19 C20 2.6(6) . .
C15 C14 C19 C20 -177.6(4) . .
C13 C14 C19 C18 -179.2(4) . .
C15 C14 C19 C18 0.6(6) . .
C17 C18 C19 C20 178.2(4) . .
N22 C18 C19 C20 -3.9(6) . .
C17 C18 C19 C14 0.0(6) . .
N22 C18 C19 C14 177.8(3) . .
C14 C19 C20 C21 -2.2(6) . .
C18 C19 C20 C21 179.6(4) . .
C19 C20 C21 C8 177.8(4) . .
C19 C20 C21 C12 0.5(6) . .
C9 C8 C21 C20 -177.8(4) . .
N7 C8 C21 C20 -3.3(6) . .
C9 C8 C21 C12 -0.5(6) . .
N7 C8 C21 C12 173.9(3) . .
C13 C12 C21 C20 0.7(6) . .
C11 C12 C21 C20 179.4(4) . .
C13 C12 C21 C8 -176.7(4) . .
C11 C12 C21 C8 2.1(6) . .
C17 C18 N22 C23 -46.3(6) . .
C19 C18 N22 C23 136.0(4) . .
C18 N22 C23 C24 -176.2(3) . .
N22 C23 C24 N25 -4.2(6) . .
N22 C23 C24 C28 170.4(4) . .
C28 C24 N25 C26 -0.1(4) . .
C23 C24 N25 C26 175.6(4) . .
C24 N25 C26 C27 -0.1(4) . .
C24 N25 C26 C29 -178.1(3) . .
N25 C26 C27 C28 0.2(4) . .
C29 C26 C27 C28 177.6(4) . .
N25 C24 C28 C27 0.2(5) . .
C23 C24 C28 C27 -175.0(4) . .
C26 C27 C28 C24 -0.2(5) . .
N25 C26 C29 N30 16.2(5) . .
C27 C26 C29 N30 -161.1(4) . .
N25 C26 C29 C38 -163.9(4) . .
C27 C26 C29 C38 18.8(7) . .
C38 C29 N30 C31 -0.6(5) . .
C26 C29 N30 C31 179.4(3) . .
C29 N30 C31 C36 0.8(5) . .
C29 N30 C31 C32 -178.4(4) . .
N30 C31 C32 C33 179.7(4) . .
C36 C31 C32 C33 0.6(6) . .
C31 C32 C33 O39 -178.1(4) . .
C31 C32 C33 C34 1.2(6) . .
O39 C33 C34 C35 178.0(4) . .
C32 C33 C34 C35 -1.4(6) . .
O39 C33 C34 O41 -0.4(5) . .
C32 C33 C34 O41 -179.8(4) . .
O41 C34 C35 C36 178.1(4) . .
C33 C34 C35 C36 -0.2(6) . .
N30 C31 C36 N37 -1.4(6) . .
C32 C31 C36 N37 177.7(4) . .
N30 C31 C36 C35 178.7(4) . .
C32 C31 C36 C35 -2.2(6) . .
C34 C35 C36 N37 -177.9(4) . .
C34 C35 C36 C31 2.0(6) . .
C31 C36 N37 C38 1.8(5) . .
C35 C36 N37 C38 -178.3(4) . .
C36 N37 C38 C29 -1.6(5) . .
C36 N37 C38 C2 178.0(3) . 2_666
N30 C29 C38 N37 1.0(6) . .
C26 C29 C38 N37 -178.9(4) . .
N30 C29 C38 C2 -178.5(4) . 2_666
C26 C29 C38 C2 1.5(6) . 2_666
C32 C33 O39 C40 1.6(6) . .
C34 C33 O39 C40 -177.8(4) . .
C35 C34 O41 C42 2.8(6) . .
C33 C34 O41 C42 -178.8(4) . .
