#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:54:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178923 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/52/4115268.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_4115268
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            'C81 H62 Cl18 N12 O4'
_chemical_formula_weight         1905.53
_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                98.764(1)
_cell_angle_beta                 113.107(1)
_cell_angle_gamma                113.387(1)
_cell_formula_units_Z            1
_cell_length_a                   11.8710(1)
_cell_length_b                   14.7773(1)
_cell_length_c                   15.1011(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2082.06(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17149
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prisms
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0074(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.410
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         11935
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      3.040
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_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          0.1363
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                8710
_reflns_number_total             11935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0273750-2_s2_1.cif
_cod_data_source_block           JA0273750-3b(6CHCl3+toluene)
_cod_original_cell_volume        2082.05(4)
_cod_database_code               4115268
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 0.2698(2) 0.25546(17) 0.48353(18) 0.0267(5) Uani 1 1 d . . .
C2 C 0.2614(3) 0.30686(19) 0.41509(19) 0.0250(5) Uani 1 1 d . . .
C3 C 0.2086(3) 0.2326(2) 0.3196(2) 0.0285(6) Uani 1 1 d . . .
H3 H 0.1897 0.2457 0.2564 0.034 Uiso 1 1 d R . .
C4 C 0.1853(3) 0.1363(2) 0.3323(2) 0.0310(6) Uani 1 1 d . . .
H4 H 0.1502 0.0713 0.2794 0.037 Uiso 1 1 d R . .
C5 C 0.2236(3) 0.15176(19) 0.4350(2) 0.0269(5) Uani 1 1 d . . .
C6 C 0.2158(3) 0.0787(2) 0.4887(2) 0.0300(6) Uani 1 1 d . . .
H6 H 0.1820 0.0062 0.4517 0.036 Uiso 1 1 d R . .
N7 N 0.2519(2) 0.10887(17) 0.58454(17) 0.0288(5) Uani 1 1 d . . .
C8 C 0.2321(3) 0.0340(2) 0.6329(2) 0.0299(6) Uani 1 1 d . . .
C9 C 0.1221(3) -0.0687(2) 0.5833(2) 0.0371(7) Uani 1 1 d . . .
H9 H 0.0587 -0.0943 0.5102 0.044 Uiso 1 1 d R . .
C10 C 0.1033(3) -0.1367(3) 0.6393(3) 0.0467(8) Uani 1 1 d . . .
H10 H 0.0280 -0.2090 0.6023 0.056 Uiso 1 1 d R . .
C11 C 0.1885(3) -0.1029(3) 0.7428(3) 0.0467(8) Uani 1 1 d . . .
H11 H 0.1730 -0.1511 0.7784 0.056 Uiso 1 1 d R . .
C12 C 0.3016(3) 0.0045(2) 0.7989(2) 0.0361(7) Uani 1 1 d . . .
C13 C 0.3854(3) 0.0449(3) 0.9064(2) 0.0399(7) Uani 1 1 d . . .
H13 H 0.3684 -0.0012 0.9438 0.048 Uiso 1 1 d R . .
C14 C 0.4936(3) 0.1498(2) 0.9612(2) 0.0347(7) Uani 1 1 d . . .
C15 C 0.5784(4) 0.1931(3) 1.0719(2) 0.0433(8) Uani 1 1 d . . .
H15 H 0.5593 0.1492 1.1108 0.052 Uiso 1 1 d R . .
C16 C 0.6820(4) 0.2939(3) 1.1214(2) 0.0487(8) Uani 1 1 d . . .
H16 H 0.7355 0.3211 1.1955 0.058 Uiso 1 1 d R . .
C17 C 0.7153(4) 0.3617(3) 1.0677(2) 0.0441(7) Uani 1 1 d . . .
H17 H 0.7909 0.4339 1.1058 0.053 Uiso 1 1 d R . .
C18 C 0.6394(3) 0.3254(2) 0.9612(2) 0.0341(6) Uani 1 1 d . . .
C19 C 0.5240(3) 0.2182(2) 0.9052(2) 0.0297(6) Uani 1 1 d . . .
C20 C 0.4398(3) 0.1774(2) 0.7981(2) 0.0287(6) Uani 1 1 d . . .
H20 H 0.4606 0.2222 0.7603 0.034 Uiso 1 1 d R . .
C21 C 0.3268(3) 0.0737(2) 0.7434(2) 0.0296(6) Uani 1 1 d . . .
N22 N 0.6649(3) 0.38640(18) 0.89988(17) 0.0343(5) Uani 1 1 d . . .
C23 C 0.7858(3) 0.4664(2) 0.9341(2) 0.0331(6) Uani 1 1 d . . .
H23 H 0.8586 0.4883 1.0038 0.040 Uiso 1 1 d R . .
C24 C 0.8164(3) 0.5253(2) 0.87070(19) 0.0310(6) Uani 1 1 d . . .
N25 N 0.7234(3) 0.48812(18) 0.76618(17) 0.0279(5) Uani 1 1 d . . .
C26 C 0.7802(3) 0.55380(19) 0.72220(19) 0.0271(6) Uani 1 1 d . . .
C27 C 0.9126(3) 0.6358(2) 0.8001(2) 0.0328(6) Uani 1 1 d . . .
H27 H 0.9769 0.6946 0.7926 0.039 Uiso 1 1 d R . .
C28 C 0.9347(3) 0.6169(2) 0.8924(2) 0.0354(6) Uani 1 1 d . . .
H28 H 1.0178 0.6600 0.9593 0.043 Uiso 1 1 d R . .
C29 C 0.7085(3) 0.5173(2) 0.60805(19) 0.0263(5) Uani 1 1 d . . .
N30 N 0.6595(2) 0.41492(16) 0.56467(16) 0.0291(5) Uani 1 1 d . . .
C31 C 0.5939(3) 0.3709(2) 0.46041(19) 0.0279(6) Uani 1 1 d . . .
C32 C 0.5475(3) 0.2626(2) 0.4137(2) 0.0353(6) Uani 1 1 d . . .
H32 H 0.5630 0.2214 0.4557 0.042 Uiso 1 1 d R . .
C33 C 0.4795(3) 0.2170(2) 0.3090(2) 0.0347(6) Uani 1 1 d . . .
C34 C 0.4491(3) 0.2761(2) 0.2452(2) 0.0294(6) Uani 1 1 d . . .
C35 C 0.4989(3) 0.3818(2) 0.2892(2) 0.0281(6) Uani 1 1 d . . .
H35 H 0.4818 0.4214 0.2457 0.034 Uiso 1 1 d R . .
C36 C 0.5739(3) 0.4319(2) 0.39849(19) 0.0258(5) Uani 1 1 d . . .
N37 N 0.6230(2) 0.53606(16) 0.44289(16) 0.0258(5) Uani 1 1 d . . .
C38 C 0.6896(3) 0.57990(19) 0.54537(19) 0.0253(5) Uani 1 1 d . . .
O39 O 0.4305(2) 0.11379(15) 0.25636(15) 0.0473(6) Uani 1 1 d . . .
C40 C 0.4686(5) 0.0550(3) 0.3178(3) 0.0749(13) Uani 1 1 d . . .
H40A H 0.4284 -0.0162 0.2730 0.112 Uiso 1 1 d R . .
H40B H 0.5698 0.0875 0.3559 0.112 Uiso 1 1 d R . .
H40C H 0.4331 0.0538 0.3651 0.112 Uiso 1 1 d R . .
O41 O 0.3689(2) 0.21741(15) 0.14260(14) 0.0360(5) Uani 1 1 d . . .
C42 C 0.3401(3) 0.2722(3) 0.0738(2) 0.0435(7) Uani 1 1 d . . .
H42A H 0.2849 0.2229 0.0037 0.065 Uiso 1 1 d R . .
H42B H 0.2876 0.3025 0.0871 0.065 Uiso 1 1 d R . .
H42C H 0.4270 0.3275 0.0840 0.065 Uiso 1 1 d R . .
Cl1A Cl 0.26224(8) -0.11891(6) 0.05259(6) 0.0404(2) Uani 1 1 d . . .
Cl2A Cl 0.05889(9) -0.11980(6) 0.11149(7) 0.0494(2) Uani 1 1 d . . .
Cl3A Cl 0.04902(10) -0.07522(7) -0.07110(6) 0.0548(2) Uani 1 1 d . . .
C1A C 0.1587(3) -0.0608(2) 0.0548(2) 0.0325(6) Uani 1 1 d . . .
H1A H 0.2210 0.0133 0.0960 0.039 Uiso 1 1 d R . .
Cl1B Cl 0.12800(9) 0.19000(7) 0.76408(7) 0.0550(2) Uani 1 1 d D A .
Cl2B Cl 0.3444(4) 0.4076(3) 0.8908(3) 0.1259(19) Uani 0.50 1 d PDU A 1
Cl3B Cl 0.1782(3) 0.3425(3) 0.6696(2) 0.0748(8) Uani 0.50 1 d PDU A 1
Cl2D Cl 0.2969(3) 0.4026(3) 0.9122(2) 0.0605(8) Uani 0.50 1 d PDU A 2
Cl3D Cl 0.2722(5) 0.3695(2) 0.7127(3) 0.0982(11) Uani 0.50 1 d PDU A 2
C1B C 0.2631(4) 0.3102(3) 0.7899(3) 0.0880(16) Uani 1 1 d DU . .
H1B H 0.3414 0.3003 0.7986 0.106 Uiso 1 1 d R A .
Cl1C Cl 0.79773(10) 0.19007(8) 0.59068(7) 0.0627(3) Uani 1 1 d U . .
Cl2C Cl 0.61988(14) 0.20580(8) 0.66938(12) 0.0873(4) Uani 1 1 d U . .
Cl3C Cl 0.92478(14) 0.33669(10) 0.79562(7) 0.0954(5) Uani 1 1 d U . .
C1C C 0.7797(3) 0.2758(2) 0.6715(2) 0.0398(7) Uani 1 1 d U . .
H1C H 0.7766 0.3300 0.6444 0.048 Uiso 1 1 d R . .
H25 H 0.643(3) 0.433(2) 0.730(2) 0.033(8) Uiso 1 1 d . . .
H1 H 0.301(3) 0.283(2) 0.545(2) 0.026(7) 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'
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
C5 N1 C2 110.5(2) .
C5 N1 H1 124.5(19) .
C2 N1 H1 124.9(19) .
N1 C2 C3 106.7(2) .
N1 C2 C38 118.0(2) 2_666
C3 C2 C38 135.3(2) 2_666
C2 C3 C4 107.8(2) .
C2 C3 H3 125.6 .
C4 C3 H3 126.6 .
C5 C4 C3 107.8(2) .
C5 C4 H4 126.2 .
C3 C4 H4 126.0 .
N1 C5 C4 107.2(2) .
N1 C5 C6 121.7(2) .
C4 C5 C6 131.0(2) .
N7 C6 C5 121.1(2) .
N7 C6 H6 119.6 .
C5 C6 H6 119.3 .
C6 N7 C8 119.8(2) .
C9 C8 N7 123.7(2) .
C9 C8 C21 119.8(2) .
N7 C8 C21 116.2(2) .
C8 C9 C10 120.2(3) .
C8 C9 H9 119.5 .
C10 C9 H9 120.2 .
C11 C10 C9 122.0(3) .
C11 C10 H10 119.3 .
C9 C10 H10 118.6 .
C10 C11 C12 120.1(3) .
C10 C11 H11 119.9 .
C12 C11 H11 120.0 .
C13 C12 C11 122.1(3) .
C13 C12 C21 118.9(3) .
C11 C12 C21 119.0(3) .
C14 C13 C12 122.1(2) .
C14 C13 H13 118.8 .
C12 C13 H13 119.1 .
C13 C14 C15 122.7(3) .
C13 C14 C19 119.1(2) .
C15 C14 C19 118.2(3) .
C16 C15 C14 120.8(3) .
C16 C15 H15 119.6 .
C14 C15 H15 119.6 .
C15 C16 C17 121.9(3) .
C15 C16 H16 119.0 .
C17 C16 H16 119.1 .
C18 C17 C16 120.6(3) .
C18 C17 H17 119.6 .
C16 C17 H17 119.8 .
C17 C18 N22 125.2(3) .
C17 C18 C19 119.1(3) .
N22 C18 C19 115.7(2) .
C20 C19 C18 122.3(2) .
C20 C19 C14 118.4(3) .
C18 C19 C14 119.3(2) .
C19 C20 C21 122.6(2) .
C19 C20 H20 118.8 .
C21 C20 H20 118.6 .
C20 C21 C12 118.7(2) .
C20 C21 C8 122.5(2) .
C12 C21 C8 118.8(2) .
C23 N22 C18 120.8(2) .
N22 C23 C24 121.6(2) .
N22 C23 H23 119.1 .
C24 C23 H23 119.3 .
N25 C24 C28 106.7(2) .
N25 C24 C23 121.3(2) .
C28 C24 C23 131.8(2) .
C26 N25 C24 110.3(2) .
C26 N25 H25 120.8(19) .
C24 N25 H25 129(2) .
N25 C26 C27 107.5(2) .
N25 C26 C29 118.2(2) .
C27 C26 C29 133.1(2) .
C26 C27 C28 107.1(2) .
C26 C27 H27 126.5 .
C28 C27 H27 126.4 .
C24 C28 C27 108.4(2) .
C24 C28 H28 125.5 .
C27 C28 H28 126.1 .
N30 C29 C38 120.6(2) .
N30 C29 C26 112.2(2) .
C38 C29 C26 127.2(2) .
C29 N30 C31 118.7(2) .
N30 C31 C36 120.8(2) .
N30 C31 C32 119.1(2) .
C36 C31 C32 120.1(2) .
C33 C32 C31 119.6(2) .
C33 C32 H32 120.1 .
C31 C32 H32 120.2 .
C32 C33 O39 124.4(2) .
C32 C33 C34 120.6(2) .
O39 C33 C34 114.9(2) .
O41 C34 C35 125.9(2) .
O41 C34 C33 113.8(2) .
C35 C34 C33 120.3(2) .
C34 C35 C36 119.9(2) .
C34 C35 H35 119.7 .
C36 C35 H35 120.4 .
N37 C36 C31 120.3(2) .
N37 C36 C35 120.5(2) .
C31 C36 C35 119.2(2) .
C38 N37 C36 119.0(2) .
N37 C38 C29 120.5(2) .
N37 C38 C2 114.3(2) 2_666
C29 C38 C2 125.2(2) 2_666
C33 O39 C40 116.2(2) .
O39 C40 H40A 109.0 .
O39 C40 H40B 109.4 .
H40A C40 H40B 109.5 .
O39 C40 H40C 110.0 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C34 O41 C42 117.0(2) .
O41 C42 H42A 109.2 .
O41 C42 H42B 108.9 .
H42A C42 H42B 109.5 .
O41 C42 H42C 110.4 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
Cl3A C1A Cl2A 111.31(15) .
Cl3A C1A Cl1A 109.72(14) .
Cl2A C1A Cl1A 109.48(14) .
Cl3A C1A H1A 108.8 .
Cl2A C1A H1A 108.9 .
Cl1A C1A H1A 108.6 .
Cl2B C1B Cl3D 98.9(3) .
Cl2B C1B Cl1B 124.5(3) .
Cl3D C1B Cl1B 127.1(3) .
Cl2B C1B Cl2D 21.5(2) .
Cl3D C1B Cl2D 109.6(2) .
Cl1B C1B Cl2D 104.8(2) .
Cl2B C1B Cl3B 111.1(3) .
Cl3D C1B Cl3B 27.57(16) .
Cl1B C1B Cl3B 102.0(2) .
Cl2D C1B Cl3B 111.8(2) .
Cl2B C1B H1B 97.3 .
Cl3D C1B H1B 94.6 .
Cl1B C1B H1B 106.6 .
Cl2D C1B H1B 114.0 .
Cl3B C1B H1B 116.0 .
Cl3C C1C Cl2C 112.40(18) .
Cl3C C1C Cl1C 110.59(16) .
Cl2C C1C Cl1C 109.52(17) .
Cl3C C1C H1C 108.0 .
Cl2C C1C H1C 108.2 .
Cl1C C1C H1C 108.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.364(3) .
N1 C2 1.369(3) .
N1 H1 0.82(3) .
C2 C3 1.392(4) .
C2 C38 1.465(3) 2_666
C3 C4 1.397(3) .
C3 H3 0.9600 .
C4 C5 1.385(4) .
C4 H4 0.9600 .
C5 C6 1.441(3) .
C6 N7 1.282(3) .
C6 H6 0.9600 .
N7 C8 1.409(3) .
C8 C9 1.372(4) .
C8 C21 1.448(4) .
C9 C10 1.415(4) .
C9 H9 0.9599 .
C10 C11 1.355(5) .
C10 H10 0.9600 .
C11 C12 1.429(4) .
C11 H11 0.9600 .
C12 C13 1.395(4) .
C12 C21 1.434(3) .
C13 C14 1.390(4) .
C13 H13 0.9600 .
C14 C15 1.434(4) .
C14 C19 1.441(3) .
C15 C16 1.332(5) .
C15 H15 0.9599 .
C16 C17 1.415(4) .
C16 H16 0.9599 .
C17 C18 1.379(4) .
C17 H17 0.9599 .
C18 N22 1.421(3) .
C18 C19 1.436(4) .
C19 C20 1.392(4) .
C20 C21 1.393(4) .
C20 H20 0.9601 .
N22 C23 1.269(4) .
C23 C24 1.442(4) .
C23 H23 0.9600 .
C24 N25 1.378(3) .
C24 C28 1.381(4) .
N25 C26 1.366(3) .
N25 H25 0.84(3) .
C26 C27 1.388(4) .
C26 C29 1.479(3) .
C27 C28 1.407(4) .
C27 H27 0.9601 .
C28 H28 0.9601 .
C29 N30 1.325(3) .
C29 C38 1.438(3) .
N30 C31 1.353(3) .
C31 C36 1.412(3) .
C31 C32 1.420(4) .
C32 C33 1.359(4) .
C32 H32 0.9599 .
C33 O39 1.364(3) .
C33 C34 1.433(4) .
C34 O41 1.356(3) .
C34 C35 1.369(4) .
C35 C36 1.420(3) .
C35 H35 0.9599 .
C36 N37 1.352(3) .
N37 C38 1.329(3) .
C38 C2 1.465(3) 2_666
O39 C40 1.431(4) .
C40 H40A 0.9601 .
C40 H40B 0.9600 .
C40 H40C 0.9599 .
O41 C42 1.432(3) .
C42 H42A 0.9601 .
C42 H42B 0.9599 .
C42 H42C 0.9600 .
Cl1A C1A 1.764(3) .
Cl2A C1A 1.761(3) .
Cl3A C1A 1.752(3) .
C1A H1A 0.9600 .
Cl1B C1B 1.707(4) .
Cl2B C1B 1.550(5) .
Cl3B C1B 1.937(5) .
Cl2D C1B 1.911(5) .
Cl3D C1B 1.572(4) .
C1B H1B 0.9600 .
Cl1C C1C 1.758(3) .
Cl2C C1C 1.748(3) .
Cl3C C1C 1.735(3) .
C1C H1C 0.9599 .
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 -0.4(3) . .
C5 N1 C2 C38 -178.5(2) . 2_666
N1 C2 C3 C4 0.2(3) . .
C38 C2 C3 C4 177.8(3) 2_666 .
C2 C3 C4 C5 0.1(3) . .
C2 N1 C5 C4 0.4(3) . .
C2 N1 C5 C6 -177.3(2) . .
C3 C4 C5 N1 -0.3(3) . .
C3 C4 C5 C6 177.1(3) . .
N1 C5 C6 N7 0.2(4) . .
C4 C5 C6 N7 -176.9(3) . .
C5 C6 N7 C8 174.7(2) . .
C6 N7 C8 C9 -33.2(4) . .
C6 N7 C8 C21 153.2(2) . .
N7 C8 C9 C10 -175.0(2) . .
C21 C8 C9 C10 -1.7(4) . .
C8 C9 C10 C11 2.2(5) . .
C9 C10 C11 C12 0.1(5) . .
C10 C11 C12 C13 175.2(3) . .
C10 C11 C12 C21 -2.9(4) . .
C11 C12 C13 C14 -178.8(3) . .
C21 C12 C13 C14 -0.7(4) . .
C12 C13 C14 C15 178.4(3) . .
C12 C13 C14 C19 -2.4(4) . .
C13 C14 C15 C16 179.4(3) . .
C19 C14 C15 C16 0.3(4) . .
C14 C15 C16 C17 -1.5(5) . .
C15 C16 C17 C18 0.7(5) . .
C16 C17 C18 N22 -179.4(3) . .
C16 C17 C18 C19 1.3(4) . .
C17 C18 C19 C20 177.6(3) . .
N22 C18 C19 C20 -1.8(4) . .
C17 C18 C19 C14 -2.5(4) . .
N22 C18 C19 C14 178.1(2) . .
C13 C14 C19 C20 2.5(4) . .
C15 C14 C19 C20 -178.4(2) . .
C13 C14 C19 C18 -177.4(3) . .
C15 C14 C19 C18 1.7(4) . .
C18 C19 C20 C21 -179.4(2) . .
C14 C19 C20 C21 0.7(4) . .
C19 C20 C21 C12 -3.8(4) . .
C19 C20 C21 C8 174.8(2) . .
C13 C12 C21 C20 3.8(4) . .
C11 C12 C21 C20 -178.1(3) . .
C13 C12 C21 C8 -174.9(2) . .
C11 C12 C21 C8 3.3(4) . .
C9 C8 C21 C20 -179.6(3) . .
N7 C8 C21 C20 -5.8(4) . .
C9 C8 C21 C12 -1.0(4) . .
N7 C8 C21 C12 172.8(2) . .
C17 C18 N22 C23 23.8(4) . .
C19 C18 N22 C23 -156.8(3) . .
C18 N22 C23 C24 175.9(2) . .
N22 C23 C24 N25 -10.0(4) . .
N22 C23 C24 C28 175.5(3) . .
C28 C24 N25 C26 0.0(3) . .
C23 C24 N25 C26 -175.8(2) . .
C24 N25 C26 C27 -0.4(3) . .
C24 N25 C26 C29 168.9(2) . .
N25 C26 C27 C28 0.7(3) . .
C29 C26 C27 C28 -166.3(3) . .
N25 C24 C28 C27 0.5(3) . .
C23 C24 C28 C27 175.6(3) . .
C26 C27 C28 C24 -0.7(3) . .
N25 C26 C29 N30 -38.6(3) . .
C27 C26 C29 N30 127.4(3) . .
N25 C26 C29 C38 141.5(3) . .
C27 C26 C29 C38 -52.6(4) . .
C38 C29 N30 C31 1.3(4) . .
C26 C29 N30 C31 -178.6(2) . .
C29 N30 C31 C36 -1.9(4) . .
C29 N30 C31 C32 176.9(2) . .
N30 C31 C32 C33 179.0(3) . .
C36 C31 C32 C33 -2.2(4) . .
C31 C32 C33 O39 -179.9(3) . .
C31 C32 C33 C34 -2.6(4) . .
C32 C33 C34 O41 -173.8(3) . .
O39 C33 C34 O41 3.7(4) . .
C32 C33 C34 C35 5.7(4) . .
O39 C33 C34 C35 -176.8(2) . .
O41 C34 C35 C36 175.7(2) . .
C33 C34 C35 C36 -3.8(4) . .
N30 C31 C36 N37 1.4(4) . .
C32 C31 C36 N37 -177.3(2) . .
N30 C31 C36 C35 -177.2(2) . .
C32 C31 C36 C35 4.1(4) . .
C34 C35 C36 N37 -179.6(2) . .
C34 C35 C36 C31 -1.0(4) . .
C31 C36 N37 C38 -0.3(4) . .
C35 C36 N37 C38 178.3(2) . .
C36 N37 C38 C29 -0.3(4) . .
C36 N37 C38 C2 179.8(2) . 2_666
N30 C29 C38 N37 -0.2(4) . .
C26 C29 C38 N37 179.7(2) . .
N30 C29 C38 C2 179.7(2) . 2_666
C26 C29 C38 C2 -0.4(4) . 2_666
C32 C33 O39 C40 -7.2(5) . .
C34 C33 O39 C40 175.4(3) . .
C35 C34 O41 C42 3.5(4) . .
C33 C34 O41 C42 -176.9(2) . .
