#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:54:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178923 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/52/4115270.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_4115270
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            'C78 H62 Cl18 N12 O4'
_chemical_formula_weight         1869.50
_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                103.797(2)
_cell_angle_beta                 92.751(2)
_cell_angle_gamma                102.723(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4880(3)
_cell_length_b                   15.8282(6)
_cell_length_c                   18.6874(8)
_cell_measurement_temperature    153(2)
_cell_volume                     2086.29(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.1228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14224
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       needles
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0084(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         9466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.606
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0866
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                4836
_reflns_number_total             9466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0273750-2_s2_3.cif
_cod_data_source_block           JA0273750-3c(6CHCl3)
_cod_database_code               4115270
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
N1 N 0.2760(4) 0.4611(2) 0.30169(16) 0.0252(7) Uani 1 1 d .
H1 H 0.2655 0.4058 0.3084 0.030 Uiso 1 1 d R
C2 C 0.2886(5) 0.5355(2) 0.3573(2) 0.0249(9) Uani 1 1 d .
C3 C 0.3010(5) 0.6061(3) 0.3259(2) 0.0297(9) Uani 1 1 d .
H3 H 0.3058 0.6669 0.3518 0.036 Uiso 1 1 d R
C4 C 0.2975(5) 0.5725(3) 0.2493(2) 0.0293(9) Uani 1 1 d .
H4 H 0.3064 0.6065 0.2128 0.035 Uiso 1 1 d R
C5 C 0.2824(5) 0.4816(2) 0.2352(2) 0.0282(9) Uani 1 1 d .
C6 C 0.2691(5) 0.4151(3) 0.1664(2) 0.0320(10) Uani 1 1 d .
H6 H 0.2853 0.4343 0.1217 0.038 Uiso 1 1 d R
N7 N 0.2350(4) 0.3311(2) 0.16215(17) 0.0274(8) Uani 1 1 d .
C8 C 0.2145(5) 0.2670(3) 0.0925(2) 0.0309(10) Uani 1 1 d .
C9 C 0.1507(5) 0.2819(3) 0.0274(2) 0.0333(10) Uani 1 1 d .
H9 H 0.1211 0.3379 0.0272 0.040 Uiso 1 1 d R
C10 C 0.1255(6) 0.2156(3) -0.0401(2) 0.0407(11) Uani 1 1 d .
H10 H 0.0834 0.2279 -0.0851 0.049 Uiso 1 1 d R
C11 C 0.1612(7) 0.1351(3) -0.0414(2) 0.0490(13) Uani 1 1 d .
H11 H 0.1443 0.0911 -0.0880 0.059 Uiso 1 1 d R
C12 C 0.2239(6) 0.1155(3) 0.0252(2) 0.0406(11) Uani 1 1 d .
C13 C 0.2578(7) 0.0322(3) 0.0238(2) 0.0523(13) Uani 1 1 d .
H13 H 0.2363 -0.0125 -0.0226 0.063 Uiso 1 1 d R
C14 C 0.3143(6) 0.0116(3) 0.0884(2) 0.0421(11) Uani 1 1 d .
C15 C 0.3534(7) -0.0737(3) 0.0905(3) 0.0556(14) Uani 1 1 d .
H15 H 0.3410 -0.1191 0.0449 0.067 Uiso 1 1 d R
C16 C 0.4088(7) -0.0887(3) 0.1540(3) 0.0490(13) Uani 1 1 d .
H16 H 0.4346 -0.1455 0.1537 0.059 Uiso 1 1 d R
C17 C 0.4290(6) -0.0240(3) 0.2214(2) 0.0409(11) Uani 1 1 d .
H17 H 0.4704 -0.0360 0.2665 0.049 Uiso 1 1 d R
C18 C 0.3908(5) 0.0575(3) 0.2253(2) 0.0326(10) Uani 1 1 d .
C19 C 0.3356(6) 0.0797(3) 0.1584(2) 0.0350(10) Uani 1 1 d .
C20 C 0.3049(5) 0.1625(3) 0.1569(2) 0.0312(10) Uani 1 1 d .
H20 H 0.3268 0.2094 0.2019 0.037 Uiso 1 1 d R
C21 C 0.2495(5) 0.1828(3) 0.0933(2) 0.0307(10) Uani 1 1 d .
N22 N 0.4210(4) 0.1276(2) 0.29109(18) 0.0292(8) Uani 1 1 d .
C23 C 0.3640(5) 0.1115(3) 0.3504(2) 0.0310(10) Uani 1 1 d .
H23 H 0.2935 0.0526 0.3494 0.037 Uiso 1 1 d R
C24 C 0.4029(5) 0.1811(2) 0.4179(2) 0.0281(9) Uani 1 1 d .
N25 N 0.5108(4) 0.26330(19) 0.41964(16) 0.0243(7) Uani 1 1 d .
H25 H 0.5573 0.2793 0.3800 0.029 Uiso 1 1 d R
C26 C 0.5355(5) 0.3189(2) 0.4891(2) 0.0256(9) Uani 1 1 d .
C27 C 0.4354(5) 0.2696(2) 0.5334(2) 0.0270(9) Uani 1 1 d .
H27 H 0.4243 0.2919 0.5850 0.032 Uiso 1 1 d R
C28 C 0.3556(5) 0.1843(3) 0.4887(2) 0.0307(10) Uani 1 1 d .
H28 H 0.2782 0.1369 0.5048 0.037 Uiso 1 1 d R
C29 C 0.6441(5) 0.4108(2) 0.4980(2) 0.0250(9) Uani 1 1 d .
N30 N 0.6636(4) 0.4315(2) 0.43364(17) 0.0271(8) Uani 1 1 d .
C31 C 0.7617(5) 0.5145(2) 0.4334(2) 0.0256(9) Uani 1 1 d .
C32 C 0.7786(5) 0.5380(2) 0.3651(2) 0.0260(9) Uani 1 1 d .
H32 H 0.7210 0.4957 0.3197 0.031 Uiso 1 1 d R
C33 C 0.8748(5) 0.6208(2) 0.3638(2) 0.0258(9) Uani 1 1 d .
C34 C 0.9625(5) 0.6851(2) 0.4321(2) 0.0254(9) Uani 1 1 d .
C35 C 0.9484(5) 0.6637(2) 0.4980(2) 0.0266(9) Uani 1 1 d .
H35 H 1.0113 0.7059 0.5426 0.032 Uiso 1 1 d R
C36 C 0.8430(5) 0.5782(2) 0.5005(2) 0.0250(9) Uani 1 1 d .
N37 N 0.8200(4) 0.5579(2) 0.56631(17) 0.0257(7) Uani 1 1 d .
C38 C 0.7256(5) 0.4774(2) 0.5669(2) 0.0238(9) Uani 1 1 d .
O39 O 0.8970(3) 0.65235(16) 0.30238(14) 0.0308(7) Uani 1 1 d .
C40 C 0.8257(6) 0.5881(3) 0.2324(2) 0.0334(10) Uani 1 1 d .
H40A H 0.6947 0.5671 0.2302 0.040 Uiso 1 1 d R
H40B H 0.8801 0.5376 0.2259 0.040 Uiso 1 1 d R
C41 C 0.8703(7) 0.6366(3) 0.1736(2) 0.0463(12) Uani 1 1 d .
H41A H 0.8249 0.5966 0.1257 0.069 Uiso 1 1 d R
H41B H 0.8151 0.6869 0.1808 0.069 Uiso 1 1 d R
H41C H 1.0016 0.6572 0.1764 0.069 Uiso 1 1 d R
O42 O 1.0565(3) 0.76477(16) 0.42211(14) 0.0309(7) Uani 1 1 d .
C43 C 1.1642(5) 0.8293(2) 0.4862(2) 0.0293(9) Uani 1 1 d .
H43A H 1.2421 0.8019 0.5109 0.035 Uiso 1 1 d R
H43B H 1.0837 0.8523 0.5202 0.035 Uiso 1 1 d R
C44 C 1.2763(6) 0.9048(3) 0.4583(2) 0.0405(11) Uani 1 1 d .
H44A H 1.3506 0.9502 0.4987 0.061 Uiso 1 1 d R
H44B H 1.3546 0.8801 0.4241 0.061 Uiso 1 1 d R
H44C H 1.1957 0.9307 0.4334 0.061 Uiso 1 1 d R
Cl1B Cl -0.18538(19) 0.31118(8) 0.27619(8) 0.0656(4) Uani 1 1 d .
Cl2B Cl -0.20972(19) 0.15896(10) 0.15218(7) 0.0716(5) Uani 1 1 d .
Cl3B Cl -0.0790(2) 0.15410(12) 0.29855(9) 0.0887(5) Uani 1 1 d .
C1B C -0.0929(7) 0.2196(3) 0.2370(3) 0.0559(13) Uani 1 1 d .
H1B H 0.0310 0.2438 0.2283 0.067 Uiso 1 1 d R
Cl1A Cl 0.83606(19) 0.95854(8) 0.38246(7) 0.0566(4) Uani 1 1 d .
Cl2A Cl 0.61724(16) 0.79857(8) 0.28042(8) 0.0583(4) Uani 1 1 d .
Cl3A Cl 0.9723(2) 0.88752(9) 0.24604(7) 0.0709(5) Uani 1 1 d .
C1A C 0.8407(6) 0.8597(3) 0.3156(2) 0.0391(11) Uani 1 1 d .
H1A H 0.8993 0.8237 0.3391 0.047 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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
C2 N1 C5 110.8(3) .
C2 N1 H1 124.1 .
C5 N1 H1 125.1 .
N1 C2 C3 107.3(3) .
N1 C2 C38 116.9(3) 2_666
C3 C2 C38 135.7(3) 2_666
C2 C3 C4 107.4(3) .
C2 C3 H3 125.8 .
C4 C3 H3 126.7 .
C5 C4 C3 107.8(3) .
C5 C4 H4 125.6 .
C3 C4 H4 126.5 .
N1 C5 C4 106.6(3) .
N1 C5 C6 122.7(3) .
C4 C5 C6 130.7(4) .
N7 C6 C5 122.8(4) .
N7 C6 H6 118.5 .
C5 C6 H6 118.7 .
C6 N7 C8 121.1(3) .
C9 C8 C21 120.3(4) .
C9 C8 N7 122.6(4) .
C21 C8 N7 116.9(4) .
C8 C9 C10 121.1(4) .
C8 C9 H9 120.4 .
C10 C9 H9 118.5 .
C11 C10 C9 119.9(4) .
C11 C10 H10 120.3 .
C9 C10 H10 119.8 .
C10 C11 C12 121.1(4) .
C10 C11 H11 118.7 .
C12 C11 H11 120.2 .
C13 C12 C21 120.3(4) .
C13 C12 C11 120.9(4) .
C21 C12 C11 118.8(4) .
C12 C13 C14 121.4(4) .
C12 C13 H13 118.7 .
C14 C13 H13 119.8 .
C13 C14 C15 124.0(4) .
C13 C14 C19 118.3(4) .
C15 C14 C19 117.7(4) .
C16 C15 C14 121.0(4) .
C16 C15 H15 120.1 .
C14 C15 H15 118.9 .
C15 C16 C17 121.7(4) .
C15 C16 H16 119.2 .
C17 C16 H16 119.1 .
C18 C17 C16 121.6(4) .
C18 C17 H17 118.1 .
C16 C17 H17 120.3 .
C17 C18 N22 123.9(4) .
C17 C18 C19 120.0(4) .
N22 C18 C19 115.8(3) .
C20 C19 C18 123.7(4) .
C20 C19 C14 118.3(4) .
C18 C19 C14 118.0(4) .
C21 C20 C19 123.4(4) .
C21 C20 H20 117.3 .
C19 C20 H20 119.3 .
C20 C21 C8 123.0(4) .
C20 C21 C12 118.3(4) .
C8 C21 C12 118.7(4) .
C23 N22 C18 119.9(3) .
N22 C23 C24 120.0(3) .
N22 C23 H23 119.4 .
C24 C23 H23 120.6 .
N25 C24 C28 106.9(3) .
N25 C24 C23 120.2(4) .
C28 C24 C23 132.9(4) .
C26 N25 C24 111.1(3) .
C26 N25 H25 124.2 .
C24 N25 H25 124.6 .
N25 C26 C27 106.2(3) .
N25 C26 C29 116.5(3) .
C27 C26 C29 137.2(4) .
C28 C27 C26 107.6(4) .
C28 C27 H27 127.1 .
C26 C27 H27 125.3 .
C24 C28 C27 108.2(3) .
C24 C28 H28 126.6 .
C27 C28 H28 125.2 .
N30 C29 C38 119.8(3) .
N30 C29 C26 112.4(3) .
C38 C29 C26 127.8(3) .
C29 N30 C31 118.8(3) .
N30 C31 C32 119.1(3) .
N30 C31 C36 121.0(3) .
C32 C31 C36 119.9(3) .
C33 C32 C31 120.0(3) .
C33 C32 H32 119.8 .
C31 C32 H32 120.2 .
C32 C33 O39 125.7(3) .
C32 C33 C34 120.2(3) .
O39 C33 C34 114.1(3) .
C35 C34 O42 125.7(3) .
C35 C34 C33 120.7(3) .
O42 C34 C33 113.6(3) .
C34 C35 C36 119.8(3) .
C34 C35 H35 119.9 .
C36 C35 H35 120.3 .
N37 C36 C31 120.4(3) .
N37 C36 C35 120.2(3) .
C31 C36 C35 119.4(3) .
C38 N37 C36 118.9(3) .
N37 C38 C29 121.1(3) .
N37 C38 C2 113.1(3) 2_666
C29 C38 C2 125.8(3) 2_666
C33 O39 C40 115.9(3) .
O39 C40 C41 106.4(3) .
O39 C40 H40A 110.2 .
C41 C40 H40A 109.5 .
O39 C40 H40B 110.9 .
C41 C40 H40B 111.2 .
H40A C40 H40B 108.6 .
C40 C41 H41A 109.6 .
C40 C41 H41B 110.3 .
H41A C41 H41B 109.5 .
C40 C41 H41C 108.6 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C34 O42 C43 117.2(3) .
O42 C43 C44 106.6(3) .
O42 C43 H43A 110.5 .
C44 C43 H43A 111.4 .
O42 C43 H43B 109.8 .
C44 C43 H43B 109.6 .
H43A C43 H43B 109.0 .
C43 C44 H44A 110.4 .
C43 C44 H44B 108.1 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.9 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
Cl2B C1B Cl3B 113.0(3) .
Cl2B C1B Cl1B 111.6(3) .
Cl3B C1B Cl1B 111.2(3) .
Cl2B C1B H1B 106.9 .
Cl3B C1B H1B 106.8 .
Cl1B C1B H1B 106.9 .
Cl2A C1A Cl3A 112.2(2) .
Cl2A C1A Cl1A 110.4(3) .
Cl3A C1A Cl1A 109.2(2) .
Cl2A C1A H1A 108.3 .
Cl3A C1A H1A 108.3 .
Cl1A C1A H1A 108.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.354(4) .
N1 C5 1.357(5) .
N1 H1 0.9001 .
C2 C3 1.371(5) .
C2 C38 1.484(5) 2_666
C3 C4 1.400(5) .
C3 H3 0.9601 .
C4 C5 1.378(5) .
C4 H4 0.9601 .
C5 C6 1.437(5) .
C6 N7 1.279(5) .
C6 H6 0.9599 .
N7 C8 1.425(5) .
C8 C9 1.377(6) .
C8 C21 1.417(6) .
C9 C10 1.410(6) .
C9 H9 0.9601 .
C10 C11 1.353(6) .
C10 H10 0.9601 .
C11 C12 1.434(6) .
C11 H11 0.9600 .
C12 C13 1.391(6) .
C12 C21 1.425(5) .
C13 C14 1.393(6) .
C13 H13 0.9601 .
C14 C15 1.452(6) .
C14 C19 1.460(5) .
C15 C16 1.329(6) .
C15 H15 0.9599 .
C16 C17 1.398(6) .
C16 H16 0.9598 .
C17 C18 1.368(6) .
C17 H17 0.9600 .
C18 N22 1.417(5) .
C18 C19 1.442(6) .
C19 C20 1.386(6) .
C20 C21 1.371(5) .
C20 H20 0.9601 .
N22 C23 1.267(5) .
C23 C24 1.432(5) .
C23 H23 0.9600 .
C24 N25 1.364(4) .
C24 C28 1.379(5) .
N25 C26 1.361(5) .
N25 H25 0.9002 .
C26 C27 1.402(5) .
C26 C29 1.467(5) .
C27 C28 1.392(5) .
C27 H27 0.9600 .
C28 H28 0.9602 .
C29 N30 1.326(4) .
C29 C38 1.461(5) .
N30 C31 1.358(4) .
C31 C32 1.417(5) .
C31 C36 1.418(5) .
C32 C33 1.356(5) .
C32 H32 0.9598 .
C33 O39 1.359(4) .
C33 C34 1.451(5) .
C34 C35 1.356(5) .
C34 O42 1.362(4) .
C35 C36 1.421(5) .
C35 H35 0.9601 .
C36 N37 1.352(5) .
N37 C38 1.318(4) .
C38 C2 1.484(5) 2_666
O39 C40 1.446(4) .
C40 C41 1.494(5) .
C40 H40A 0.9600 .
C40 H40B 0.9599 .
C41 H41A 0.9601 .
C41 H41B 0.9601 .
C41 H41C 0.9600 .
O42 C43 1.446(4) .
C43 C44 1.517(5) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C44 H44A 0.9599 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Cl1B C1B 1.762(5) .
Cl2B C1B 1.723(5) .
Cl3B C1B 1.736(5) .
C1B H1B 0.9600 .
Cl1A C1A 1.763(4) .
Cl2A C1A 1.745(4) .
Cl3A C1A 1.748(4) .
C1A H1A 0.9601 .
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 0.96 2.63 3.353(5) 132.3
C1B H1B N7 0.96 2.42 3.270(6) 148.2
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 0.8(4) . .
C5 N1 C2 C38 177.1(3) . 2_666
N1 C2 C3 C4 -0.6(4) . .
C38 C2 C3 C4 -175.9(4) 2_666 .
C2 C3 C4 C5 0.2(4) . .
C2 N1 C5 C4 -0.7(4) . .
C2 N1 C5 C6 -179.1(3) . .
C3 C4 C5 N1 0.3(4) . .
C3 C4 C5 C6 178.5(4) . .
N1 C5 C6 N7 6.0(6) . .
C4 C5 C6 N7 -171.9(4) . .
C5 C6 N7 C8 177.1(3) . .
C6 N7 C8 C9 -29.0(5) . .
C6 N7 C8 C21 155.8(4) . .
C21 C8 C9 C10 -2.4(6) . .
N7 C8 C9 C10 -177.5(4) . .
C8 C9 C10 C11 1.1(6) . .
C9 C10 C11 C12 0.3(7) . .
C10 C11 C12 C13 179.0(5) . .
C10 C11 C12 C21 -0.4(7) . .
C21 C12 C13 C14 1.0(7) . .
C11 C12 C13 C14 -178.4(4) . .
C12 C13 C14 C15 -179.4(5) . .
C12 C13 C14 C19 0.7(7) . .
C13 C14 C15 C16 179.3(5) . .
C19 C14 C15 C16 -0.8(7) . .
C14 C15 C16 C17 1.0(8) . .
C15 C16 C17 C18 0.8(7) . .
C16 C17 C18 N22 -175.4(4) . .
C16 C17 C18 C19 -2.7(6) . .
C17 C18 C19 C20 -176.0(4) . .
N22 C18 C19 C20 -2.7(6) . .
C17 C18 C19 C14 2.8(6) . .
N22 C18 C19 C14 176.1(3) . .
C13 C14 C19 C20 -2.3(6) . .
C15 C14 C19 C20 177.8(4) . .
C13 C14 C19 C18 178.9(4) . .
C15 C14 C19 C18 -1.1(6) . .
C18 C19 C20 C21 -178.9(4) . .
C14 C19 C20 C21 2.3(6) . .
C19 C20 C21 C8 178.6(4) . .
C19 C20 C21 C12 -0.7(6) . .
C9 C8 C21 C20 -176.9(4) . .
N7 C8 C21 C20 -1.5(6) . .
C9 C8 C21 C12 2.3(6) . .
N7 C8 C21 C12 177.7(3) . .
C13 C12 C21 C20 -1.0(6) . .
C11 C12 C21 C20 178.3(4) . .
C13 C12 C21 C8 179.7(4) . .
C11 C12 C21 C8 -0.9(6) . .
C17 C18 N22 C23 -48.8(6) . .
C19 C18 N22 C23 138.2(4) . .
C18 N22 C23 C24 176.7(3) . .
N22 C23 C24 N25 -4.1(6) . .
N22 C23 C24 C28 177.8(4) . .
C28 C24 N25 C26 0.3(4) . .
C23 C24 N25 C26 -178.2(3) . .
C24 N25 C26 C27 -0.9(4) . .
C24 N25 C26 C29 -177.9(3) . .
N25 C26 C27 C28 1.1(4) . .
C29 C26 C27 C28 177.1(4) . .
N25 C24 C28 C27 0.4(4) . .
C23 C24 C28 C27 178.6(4) . .
C26 C27 C28 C24 -0.9(4) . .
N25 C26 C29 N30 15.4(5) . .
C27 C26 C29 N30 -160.3(4) . .
N25 C26 C29 C38 -165.2(4) . .
C27 C26 C29 C38 19.1(7) . .
C38 C29 N30 C31 0.8(5) . .
C26 C29 N30 C31 -179.8(3) . .
C29 N30 C31 C32 -178.2(3) . .
C29 N30 C31 C36 0.2(5) . .
N30 C31 C32 C33 179.5(3) . .
C36 C31 C32 C33 1.0(6) . .
C31 C32 C33 O39 -178.1(4) . .
C31 C32 C33 C34 0.8(6) . .
C32 C33 C34 C35 -0.5(6) . .
O39 C33 C34 C35 178.5(3) . .
C32 C33 C34 O42 178.9(3) . .
O39 C33 C34 O42 -2.1(5) . .
O42 C34 C35 C36 179.0(3) . .
C33 C34 C35 C36 -1.6(6) . .
N30 C31 C36 N37 -1.7(6) . .
C32 C31 C36 N37 176.7(3) . .
N30 C31 C36 C35 178.5(3) . .
C32 C31 C36 C35 -3.1(5) . .
C34 C35 C36 N37 -176.4(3) . .
C34 C35 C36 C31 3.4(6) . .
C31 C36 N37 C38 2.0(5) . .
C35 C36 N37 C38 -178.2(3) . .
C36 N37 C38 C29 -0.9(5) . .
C36 N37 C38 C2 180.0(3) . 2_666
N30 C29 C38 N37 -0.5(6) . .
C26 C29 C38 N37 -179.8(4) . .
N30 C29 C38 C2 178.4(3) . 2_666
C26 C29 C38 C2 -0.9(6) . 2_666
C32 C33 O39 C40 -6.3(5) . .
C34 C33 O39 C40 174.8(3) . .
C33 O39 C40 C41 -178.3(3) . .
C35 C34 O42 C43 5.7(5) . .
C33 C34 O42 C43 -173.6(3) . .
C34 O42 C43 C44 171.6(3) . .
