#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:40:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178789 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/43/4104339.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_4104339
loop_
_publ_author_name
'Sung Cho'
'Jong Min Lim'
'Satoru Hiroto'
'Pyosang Kim'
'Hiroshi Shinokubo'
'Atsuhiro Osuka'
'Dongho Kim'
_publ_section_title
;
 Unusual Interchromophoric Interactions in β,β' Directly and Doubly
 Linked Corrole Dimers: Prohibited Electronic Communication and Abnormal
 Singlet Ground States
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6412
_journal_page_last               6420
_journal_paper_doi               10.1021/ja900220y
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C88 H30 Cl8 F30 N8'
_chemical_formula_weight         2052.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.291(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.961(17)
_cell_length_b                   6.915(3)
_cell_length_c                   28.648(14)
_cell_measurement_reflns_used    17910
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.0
_cell_volume                     8232(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            24056
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.8576
_exptl_absorpt_correction_T_min  0.7554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1630P)²+19.3070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.3101
_reflns_number_gt                4362
_reflns_number_total             7199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900220y_si_003.cif
_cod_data_source_block           shelxl
_cod_database_code               4104339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.53356(11) 0.2345(9) 0.23439(18) 0.0412(12) Uani 1 1 d . . .
C2 C 0.50561(12) 0.2493(9) 0.18679(17) 0.0427(12) Uani 1 1 d . . .
C3 C 0.51595(11) 0.2332(9) 0.14729(18) 0.0446(13) Uani 1 1 d . . .
H1 H 0.5024 0.2377 0.1113 0.054 Uiso 1 1 calc R . .
C4 C 0.54932(11) 0.2095(9) 0.16943(17) 0.0419(12) Uani 1 1 d . . .
C5 C 0.57216(11) 0.2025(9) 0.14823(17) 0.0427(13) Uani 1 1 d . . .
C6 C 0.60507(12) 0.2281(9) 0.17752(18) 0.0450(13) Uani 1 1 d . . .
C7 C 0.63074(13) 0.1980(10) 0.1632(2) 0.0539(16) Uani 1 1 d . . .
H2 H 0.6285 0.1577 0.1301 0.065 Uiso 1 1 calc R . .
C8 C 0.65908(13) 0.2367(11) 0.2047(2) 0.0562(16) Uani 1 1 d . . .
H3 H 0.6799 0.2258 0.2053 0.067 Uiso 1 1 calc R . .
C9 C 0.65251(12) 0.2963(9) 0.24697(19) 0.0475(14) Uani 1 1 d . . .
C10 C 0.67371(12) 0.3463(10) 0.29689(19) 0.0484(14) Uani 1 1 d . . .
C11 C 0.66585(12) 0.3786(9) 0.33917(18) 0.0472(14) Uani 1 1 d . . .
C12 C 0.68876(13) 0.4187(10) 0.39151(19) 0.0519(15) Uani 1 1 d . . .
H4 H 0.7112 0.4379 0.4030 0.062 Uiso 1 1 calc R . .
C13 C 0.67271(12) 0.4241(9) 0.42118(18) 0.0482(14) Uani 1 1 d . . .
H5 H 0.6818 0.4472 0.4573 0.058 Uiso 1 1 calc R . .
C14 C 0.63930(12) 0.3886(9) 0.38843(18) 0.0450(13) Uani 1 1 d . . .
C15 C 0.61348(11) 0.3721(9) 0.40220(17) 0.0436(13) Uani 1 1 d . . .
C16 C 0.58165(12) 0.3316(9) 0.36626(17) 0.0449(13) Uani 1 1 d . . .
C17 C 0.55246(12) 0.3174(9) 0.37138(17) 0.0433(13) Uani 1 1 d . . .
H6 H 0.5501 0.3309 0.4026 0.052 Uiso 1 1 calc R . .
C18 C 0.52777(12) 0.2805(9) 0.32281(18) 0.0440(13) Uani 1 1 d . . .
C19 C 0.54285(11) 0.2690(9) 0.28763(17) 0.0414(12) Uani 1 1 d . . .
C20 C 0.56071(12) 0.1680(9) 0.09157(18) 0.0465(14) Uani 1 1 d . . .
C21 C 0.56368(12) 0.3097(10) 0.05924(19) 0.0503(15) Uani 1 1 d . . .
C22 C 0.55450(13) 0.2771(11) 0.00714(19) 0.0562(17) Uani 1 1 d . . .
C23 C 0.54156(13) 0.1014(11) -0.01416(19) 0.0571(17) Uani 1 1 d . . .
C24 C 0.53799(13) -0.0403(11) 0.0163(2) 0.0576(17) Uani 1 1 d . . .
C25 C 0.54707(12) -0.0056(10) 0.06834(19) 0.0515(15) Uani 1 1 d . . .
C26 C 0.70829(12) 0.3601(10) 0.30695(18) 0.0491(14) Uani 1 1 d . . .
C27 C 0.72067(13) 0.5202(11) 0.2940(2) 0.0552(16) Uani 1 1 d . . .
C28 C 0.75348(15) 0.5349(12) 0.3040(2) 0.0661(19) Uani 1 1 d . . .
C29 C 0.77320(14) 0.3839(12) 0.3262(2) 0.0650(19) Uani 1 1 d . . .
C30 C 0.76169(15) 0.2209(12) 0.3388(3) 0.069(2) Uani 1 1 d . . .
C31 C 0.72948(14) 0.2087(11) 0.3293(2) 0.0588(16) Uani 1 1 d . . .
C32 C 0.62000(12) 0.3880(9) 0.45765(18) 0.0474(14) Uani 1 1 d . . .
C33 C 0.63304(13) 0.5553(10) 0.4868(2) 0.0537(15) Uani 1 1 d . . .
C34 C 0.64085(14) 0.5596(11) 0.5398(2) 0.0625(18) Uani 1 1 d . . .
C35 C 0.63556(14) 0.4075(12) 0.5642(2) 0.0622(19) Uani 1 1 d . . .
C36 C 0.62190(14) 0.2428(12) 0.5363(2) 0.0601(18) Uani 1 1 d . . .
C37 C 0.61453(12) 0.2352(10) 0.48435(19) 0.0502(14) Uani 1 1 d . . .
C38 C 0.2085(2) 0.5503(13) 0.0160(3) 0.115(3) Uani 1 1 d D . .
H16 H 0.1887 0.6012 -0.0131 0.138 Uiso 0.671(11) 1 calc PR A 1
H17 H 0.1864 0.6049 0.0045 0.138 Uiso 0.329(11) 1 calc PR A 2
C39 C 0.1027(3) 0.2541(11) 0.2279(3) 0.152(5) Uani 1 1 d GDU . .
H24 H 0.1069 0.2316 0.1986 0.183 Uiso 0.384(12) 1 calc PR B 3
H21 H 0.1069 0.2316 0.1986 0.183 Uiso 0.462(13) 1 calc PR C 4
C40 C 0.0720(3) 0.2233(11) 0.2246(3) 0.138(5) Uani 1 1 d GU B .
H18 H 0.0552 0.1797 0.1932 0.166 Uiso 1 1 calc R . .
C41 C 0.0658(2) 0.2563(12) 0.2674(4) 0.167(7) Uani 1 1 d GD B .
H27 H 0.0448 0.2352 0.2652 0.201 Uiso 0.155(9) 1 calc PR D 1
H22 H 0.0448 0.2352 0.2652 0.201 Uiso 0.384(12) 1 calc PR B 3
C42 C 0.0903(3) 0.3201(11) 0.3134(3) 0.132(4) Uani 1 1 d GU B .
H19 H 0.0861 0.3426 0.3427 0.159 Uiso 1 1 calc R . .
C43 C 0.1210(2) 0.3509(11) 0.3167(3) 0.133(4) Uani 1 1 d GDU B .
H29 H 0.1377 0.3945 0.3481 0.160 Uiso 0.462(13) 1 calc PR C 4
H23 H 0.1377 0.3945 0.3481 0.160 Uiso 0.155(9) 1 calc PR D 1
C44 C 0.1272(2) 0.3180(11) 0.2739(4) 0.144(4) Uani 1 1 d GU B .
H20 H 0.1481 0.3390 0.2761 0.172 Uiso 1 1 calc R . .
N1 N 0.55901(9) 0.2083(7) 0.22176(14) 0.0421(11) Uani 1 1 d . . .
H13 H 0.5791 0.1926 0.2445 0.051 Uiso 1 1 calc R . .
N2 N 0.61929(9) 0.2863(7) 0.22896(14) 0.0439(11) Uani 1 1 d . . .
H14 H 0.6087 0.3131 0.2475 0.053 Uiso 1 1 calc R . .
N3 N 0.63628(10) 0.3637(7) 0.33848(15) 0.0462(11) Uani 1 1 d . . .
H15 H 0.6182 0.3419 0.3110 0.055 Uiso 1 1 calc R . .
N4 N 0.57520(9) 0.2996(7) 0.31584(15) 0.0440(11) Uani 1 1 d . . .
F1 F 0.57587(8) 0.4838(6) 0.07832(11) 0.0603(9) Uani 1 1 d . . .
F2 F 0.55763(9) 0.4193(7) -0.02283(12) 0.0748(12) Uani 1 1 d . . .
F3 F 0.53249(9) 0.0685(7) -0.06460(12) 0.0760(12) Uani 1 1 d . . .
F4 F 0.52536(9) -0.2142(6) -0.00438(13) 0.0749(11) Uani 1 1 d . . .
F5 F 0.54293(8) -0.1493(6) 0.09659(12) 0.0644(10) Uani 1 1 d . . .
F6 F 0.70180(9) 0.6737(7) 0.27172(16) 0.0801(12) Uani 1 1 d . . .
F7 F 0.76439(9) 0.6986(8) 0.29115(17) 0.0896(14) Uani 1 1 d . . .
F8 F 0.80445(8) 0.3974(8) 0.33612(17) 0.0879(14) Uani 1 1 d . . .
F9 F 0.78153(9) 0.0697(8) 0.3612(2) 0.1005(16) Uani 1 1 d . . .
F10 F 0.71937(9) 0.0461(7) 0.34320(17) 0.0821(12) Uani 1 1 d . . .
F11 F 0.63844(9) 0.7101(6) 0.46470(13) 0.0646(10) Uani 1 1 d . . .
F12 F 0.65360(10) 0.7254(7) 0.56610(14) 0.0809(12) Uani 1 1 d . . .
F13 F 0.64344(9) 0.4131(8) 0.61465(12) 0.0818(14) Uani 1 1 d . . .
F14 F 0.61606(10) 0.0876(7) 0.56000(13) 0.0792(12) Uani 1 1 d . . .
F15 F 0.60238(8) 0.0669(6) 0.45950(12) 0.0639(10) Uani 1 1 d . . .
Cl1 Cl 0.22412(8) 0.7306(5) 0.05998(13) 0.1377(12) Uani 1 1 d D A .
Cl2 Cl 0.19802(10) 0.3513(6) 0.03978(10) 0.1672(18) Uani 1 1 d D A .
Cl3 Cl 0.23556(10) 0.4798(9) -0.00980(17) 0.120(2) Uani 0.671(11) 1 d PD A 1
Cl4 Cl 0.2045(6) 0.546(2) -0.0419(6) 0.198(10) Uani 0.329(11) 1 d PD A 2
Cl5 Cl 0.1516(4) 0.4095(17) 0.3740(5) 0.211(7) Uani 0.384(12) 1 d PDU B 3
Cl6 Cl 0.1185(6) 0.234(3) 0.1875(7) 0.142(10) Uani 0.155(9) 1 d PDU D 1
Cl7 Cl 0.0320(6) 0.242(3) 0.2698(17) 0.57(3) Uani 0.462(13) 1 d PD B 4
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'
F F 0.0171 0.0103 '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
N1 C1 C19 114.0(4) .
N1 C1 C2 106.2(4) .
C19 C1 C2 138.9(4) .
C3 C2 C1 106.8(4) .
C3 C2 C18 123.5(4) 2_655
C1 C2 C18 129.7(4) 2_655
C4 C3 C2 109.1(4) .
C4 C3 H1 125.5 .
C2 C3 H1 125.5 .
N1 C4 C3 106.1(4) .
N1 C4 C5 120.9(4) .
C3 C4 C5 132.7(4) .
C6 C5 C4 123.3(4) .
C6 C5 C20 117.5(4) .
C4 C5 C20 119.2(4) .
N2 C6 C5 124.9(4) .
N2 C6 C7 106.0(4) .
C5 C6 C7 129.0(5) .
C8 C7 C6 108.8(4) .
C8 C7 H2 125.6 .
C6 C7 H2 125.6 .
C7 C8 C9 109.0(5) .
C7 C8 H3 125.5 .
C9 C8 H3 125.5 .
C10 C9 N2 124.9(4) .
C10 C9 C8 129.5(5) .
N2 C9 C8 105.5(4) .
C9 C10 C11 126.5(5) .
C9 C10 C26 115.9(4) .
C11 C10 C26 117.6(4) .
N3 C11 C10 126.5(5) .
N3 C11 C12 108.1(4) .
C10 C11 C12 125.2(5) .
C13 C12 C11 108.0(5) .
C13 C12 H4 126.0 .
C11 C12 H4 126.0 .
C12 C13 C14 107.7(4) .
C12 C13 H5 126.1 .
C14 C13 H5 126.1 .
N3 C14 C15 123.7(4) .
N3 C14 C13 107.6(4) .
C15 C14 C13 128.7(4) .
C14 C15 C16 123.2(4) .
C14 C15 C32 118.9(4) .
C16 C15 C32 117.8(4) .
N4 C16 C15 119.6(4) .
N4 C16 C17 108.2(4) .
C15 C16 C17 132.2(4) .
C18 C17 C16 108.3(4) .
C18 C17 H6 125.9 .
C16 C17 H6 125.9 .
C17 C18 C19 106.1(4) .
C17 C18 C2 124.0(4) 2_655
C19 C18 C2 129.8(4) 2_655
N4 C19 C1 114.3(4) .
N4 C19 C18 107.6(4) .
C1 C19 C18 138.1(4) .
C25 C20 C21 116.2(5) .
C25 C20 C5 122.5(5) .
C21 C20 C5 121.3(5) .
F1 C21 C22 117.9(6) .
F1 C21 C20 120.1(4) .
C22 C21 C20 122.0(6) .
F2 C22 C23 120.2(5) .
F2 C22 C21 119.9(6) .
C23 C22 C21 119.8(6) .
F3 C23 C24 119.9(6) .
F3 C23 C22 120.3(6) .
C24 C23 C22 119.8(5) .
F4 C24 C23 120.1(5) .
F4 C24 C25 120.0(6) .
C23 C24 C25 119.9(6) .
F5 C25 C20 120.1(4) .
F5 C25 C24 117.6(6) .
C20 C25 C24 122.2(6) .
C27 C26 C31 116.5(5) .
C27 C26 C10 122.1(6) .
C31 C26 C10 121.4(5) .
F6 C27 C26 120.6(5) .
F6 C27 C28 117.0(6) .
C26 C27 C28 122.4(6) .
F7 C28 C29 121.6(5) .
F7 C28 C27 119.5(6) .
C29 C28 C27 118.9(6) .
F8 C29 C28 119.2(6) .
F8 C29 C30 120.3(6) .
C28 C29 C30 120.5(5) .
F9 C30 C29 120.4(5) .
F9 C30 C31 119.4(7) .
C29 C30 C31 120.2(7) .
F10 C31 C26 120.4(5) .
F10 C31 C30 118.0(6) .
C26 C31 C30 121.6(6) .
C37 C32 C33 115.5(5) .
C37 C32 C15 122.0(5) .
C33 C32 C15 122.4(5) .
F11 C33 C34 119.2(6) .
F11 C33 C32 120.2(5) .
C34 C33 C32 120.6(6) .
C35 C34 F12 120.2(5) .
C35 C34 C33 121.9(6) .
F12 C34 C33 118.0(7) .
F13 C35 C34 121.1(7) .
F13 C35 C36 119.8(6) .
C34 C35 C36 119.0(5) .
F14 C36 C35 120.2(5) .
F14 C36 C37 120.0(7) .
C35 C36 C37 119.8(6) .
F15 C37 C36 117.1(6) .
F15 C37 C32 119.7(4) .
C36 C37 C32 123.1(6) .
Cl4 C38 Cl2 118.6(7) .
Cl4 C38 Cl1 127.8(8) .
Cl2 C38 Cl1 113.5(5) .
Cl4 C38 Cl3 49.2(8) .
Cl2 C38 Cl3 108.5(6) .
Cl1 C38 Cl3 111.4(5) .
Cl4 C38 H16 58.7 .
Cl2 C38 H16 107.7 .
Cl1 C38 H16 107.7 .
Cl3 C38 H16 107.7 .
Cl4 C38 H17 90.8 .
Cl2 C38 H17 90.8 .
Cl1 C38 H17 90.8 .
Cl3 C38 H17 140.0 .
H16 C38 H17 32.3 .
C40 C39 C44 120.0 .
C40 C39 Cl6 133.9(12) .
C44 C39 Cl6 106.1(12) .
C40 C39 H24 120.0 .
C44 C39 H24 120.0 .
Cl6 C39 H24 14.0 .
C40 C39 H21 120.0 .
C44 C39 H21 120.0 .
Cl6 C39 H21 14.0 .
H24 C39 H21 0.0 .
C39 C40 C41 120.0 .
C39 C40 H18 120.0 .
C41 C40 H18 120.0 .
C40 C41 C42 120.0 .
C40 C41 Cl7 126.9(18) .
C42 C41 Cl7 112.9(18) .
C40 C41 H27 120.0 .
C42 C41 H27 120.0 .
Cl7 C41 H27 7.8 .
C40 C41 H22 120.0 .
C42 C41 H22 120.0 .
Cl7 C41 H22 7.8 .
H27 C41 H22 0.0 .
C43 C42 C41 120.0 .
C43 C42 H19 120.0 .
C41 C42 H19 120.0 .
C42 C43 C44 120.0 .
C42 C43 Cl5 120.0(8) .
C44 C43 Cl5 119.8(8) .
C42 C43 H29 120.0 .
C44 C43 H29 120.0 .
Cl5 C43 H29 4.7 .
C42 C43 H23 120.0 .
C44 C43 H23 120.0 .
Cl5 C43 H23 4.7 .
H29 C43 H23 0.0 .
C43 C44 C39 120.0 .
C43 C44 H20 120.0 .
C39 C44 H20 120.0 .
C4 N1 C1 111.8(4) .
C4 N1 H13 124.1 .
C1 N1 H13 124.1 .
C9 N2 C6 110.6(4) .
C9 N2 H14 124.7 .
C6 N2 H14 124.7 .
C11 N3 C14 108.5(4) .
C11 N3 H15 125.7 .
C14 N3 H15 125.7 .
C16 N4 C19 109.8(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.376(6) .
C1 C19 1.417(7) .
C1 C2 1.422(7) .
C2 C3 1.406(6) .
C2 C18 1.454(7) 2_655
C3 C4 1.396(7) .
C3 H1 0.9500 .
C4 N1 1.369(6) .
C4 C5 1.421(6) .
C5 C6 1.392(7) .
C5 C20 1.496(6) .
C6 N2 1.392(6) .
C6 C7 1.420(7) .
C7 C8 1.363(8) .
C7 H2 0.9500 .
C8 C9 1.429(7) .
C8 H3 0.9500 .
C9 C10 1.387(7) .
C9 N2 1.389(6) .
C10 C11 1.422(7) .
C10 C26 1.492(7) .
C11 N3 1.355(6) .
C11 C12 1.444(7) .
C12 C13 1.343(7) .
C12 H4 0.9500 .
C13 C14 1.438(7) .
C13 H5 0.9500 .
C14 N3 1.388(6) .
C14 C15 1.406(7) .
C15 C16 1.412(7) .
C15 C32 1.489(6) .
C16 N4 1.363(6) .
C16 C17 1.414(7) .
C17 C18 1.393(7) .
C17 H6 0.9500 .
C18 C19 1.449(6) .
C18 C2 1.454(7) 2_655
C19 N4 1.372(6) .
C20 C25 1.386(9) .
C20 C21 1.395(8) .
C21 F1 1.342(7) .
C21 C22 1.385(7) .
C22 F2 1.353(7) .
C22 C23 1.375(10) .
C23 F3 1.341(6) .
C23 C24 1.368(10) .
C24 F4 1.356(8) .
C24 C25 1.386(7) .
C25 F5 1.345(7) .
C26 C27 1.367(9) .
C26 C31 1.386(9) .
C27 F6 1.346(8) .
C27 C28 1.414(8) .
C28 F7 1.351(8) .
C28 C29 1.350(10) .
C29 F8 1.343(6) .
C29 C30 1.358(10) .
C30 F9 1.355(8) .
C30 C31 1.389(8) .
C31 F10 1.340(8) .
C32 C37 1.389(8) .
C32 C33 1.403(9) .
C33 F11 1.320(7) .
C33 C34 1.402(8) .
C34 C35 1.342(10) .
C34 F12 1.360(8) .
C35 F13 1.333(6) .
C35 C36 1.378(10) .
C36 F14 1.356(8) .
C36 C37 1.380(7) .
C37 F15 1.354(7) .
C38 Cl4 1.587(11) .
C38 Cl2 1.695(9) .
C38 Cl1 1.699(8) .
C38 Cl3 1.763(9) .
C38 H16 1.0000 .
C38 H17 1.0000 .
C39 C40 1.3900 .
C39 C44 1.3900 .
C39 Cl6 1.615(16) .
C39 H24 0.9500 .
C39 H21 0.9500 .
C40 C41 1.3900 .
C40 H18 0.9500 .
C41 C42 1.3900 .
C41 Cl7 1.585(18) .
C41 H27 0.9500 .
C41 H22 0.9500 .
C42 C43 1.3900 .
C42 H19 0.9500 .
C43 C44 1.3900 .
C43 Cl5 1.693(15) .
C43 H29 0.9500 .
C43 H23 0.9500 .
C44 H20 0.9500 .
N1 H13 0.8800 .
N2 H14 0.8800 .
N3 H15 0.8800 .
