#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/84/4108451.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_4108451
loop_
_publ_author_name
'Jeyaraman Sankar'
'Shigeki Mori'
'Shohei Saito'
'Harapriya Rath'
'Masaaki Suzuki'
'Yasuhide Inokuma'
'Hiroshi Shinokubo'
'Kil Suk Kim'
'Zin Seok Yoon'
'Jae-Yoon Shin'
'Jong Min Lim'
'Yoichi Matsuzaki'
'Osamu Matsushita'
'Atsuya Muranaka'
'Nagao Kobayashi'
'Dongho Kim'
'Atsuhiro Osuka'
_publ_section_title
;
 Unambiguous Identification of Möbius Aromaticity for
 meso-Aryl-Substituted [28]Hexaphyrins(1.1.1.1.1.1)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13568
_journal_page_last               13579
_journal_paper_doi               10.1021/ja801983d
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C66 H25 Cl6 F15 N6, 2.5(C4 H8 O)'
_chemical_formula_sum            'C76 H45 Cl6 F15 N6 O2.5'
_chemical_formula_weight         1579.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                93.198(8)
_cell_angle_beta                 99.842(9)
_cell_angle_gamma                99.058(8)
_cell_formula_units_Z            2
_cell_length_a                   13.431(6)
_cell_length_b                   14.864(7)
_cell_length_c                   18.625(9)
_cell_measurement_reflns_used    4083
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.12
_cell_volume                     3605(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.1528
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20054
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.9370
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         15147
_refine_ls_number_restraints     677
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0932
_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)+(0.1732P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2640
_refine_ls_wR_factor_ref         0.3060
_reflns_number_gt                7090
_reflns_number_total             15147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801983d_si_009.cif
_cod_data_source_block           71109rath
_cod_original_formula_sum        'C76 H45 Cl6 F15 N6 O2.50'
_cod_database_code               4108451
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
C1 C 0.1020(4) 0.0955(4) 0.1524(3) 0.0271(12) Uani 1 1 d . A .
C2 C 0.1228(4) 0.0275(4) 0.1039(3) 0.0307(13) Uani 1 1 d . . .
H2 H 0.0826 -0.0314 0.0904 0.037 Uiso 1 1 calc R . .
C3 C 0.2099(4) 0.0606(4) 0.0799(3) 0.0298(13) Uani 1 1 d . . .
H3 H 0.2417 0.0286 0.0471 0.036 Uiso 1 1 calc R . .
C4 C 0.2457(4) 0.1516(4) 0.1121(3) 0.0269(12) Uani 1 1 d . A .
C5 C 0.3325(4) 0.2125(4) 0.1070(3) 0.0281(12) Uani 1 1 d . . .
C6 C 0.3564(4) 0.3017(4) 0.1425(3) 0.0299(13) Uani 1 1 d . A .
C7 C 0.2973(5) 0.3619(4) 0.1671(4) 0.0435(16) Uani 1 1 d . . .
H7 H 0.2249 0.3502 0.1630 0.052 Uiso 1 1 calc R . .
C8 C 0.3607(5) 0.4403(4) 0.1980(4) 0.0452(17) Uani 1 1 d . . .
H8 H 0.3398 0.4923 0.2190 0.054 Uiso 1 1 calc R . .
C9 C 0.4620(4) 0.4312(4) 0.1938(3) 0.0306(13) Uani 1 1 d . A .
C10 C 0.5571(4) 0.4864(4) 0.2230(3) 0.0334(14) Uani 1 1 d . . .
C11 C 0.5721(4) 0.5760(4) 0.2498(3) 0.0347(14) Uani 1 1 d . A .
C12 C 0.6692(5) 0.6314(4) 0.2829(4) 0.0429(16) Uani 1 1 d . . .
H12 H 0.7334 0.6111 0.2922 0.052 Uiso 1 1 calc R A .
C13 C 0.6526(5) 0.7158(4) 0.2980(4) 0.0437(16) Uani 1 1 d . A .
H13 H 0.7030 0.7664 0.3201 0.052 Uiso 1 1 calc R . .
C14 C 0.5447(4) 0.7171(4) 0.2748(3) 0.0358(14) Uani 1 1 d . . .
C15 C 0.4961(4) 0.7915(4) 0.2726(3) 0.0331(14) Uani 1 1 d . A .
C16 C 0.3912(4) 0.7863(4) 0.2428(3) 0.0302(13) Uani 1 1 d . . .
C17 C 0.3393(5) 0.8615(4) 0.2254(3) 0.0353(14) Uani 1 1 d . A .
H17 H 0.3661 0.9246 0.2372 0.042 Uiso 1 1 calc R . .
C18 C 0.2454(5) 0.8249(4) 0.1891(3) 0.0383(15) Uani 1 1 d . . .
H18 H 0.1943 0.8578 0.1677 0.046 Uiso 1 1 calc R A .
C19 C 0.2358(4) 0.7268(4) 0.1882(3) 0.0304(13) Uani 1 1 d . A .
C20 C 0.1507(4) 0.6639(4) 0.1582(3) 0.0302(13) Uani 1 1 d D . .
C21 C 0.1316(4) 0.5709(4) 0.1744(3) 0.0287(12) Uani 1 1 d . A .
C22 C 0.0711(4) 0.4967(4) 0.1296(3) 0.0300(13) Uani 1 1 d . . .
H22 H 0.0427 0.4977 0.0793 0.036 Uiso 1 1 calc R A .
C23 C 0.0592(4) 0.4239(4) 0.1687(3) 0.0249(12) Uani 1 1 d . A .
H23 H 0.0235 0.3644 0.1507 0.030 Uiso 1 1 calc R . .
C24 C 0.1088(4) 0.4511(4) 0.2409(3) 0.0264(12) Uani 1 1 d . . .
C25 C 0.0996(4) 0.4025(4) 0.3034(3) 0.0279(12) Uani 1 1 d . A .
C26 C 0.0655(4) 0.3088(4) 0.2962(3) 0.0299(13) Uani 1 1 d . . .
C27 C 0.0061(5) 0.2560(4) 0.3410(3) 0.0354(14) Uani 1 1 d . A .
H27 H -0.0097 0.2765 0.3863 0.042 Uiso 1 1 calc R . .
C28 C -0.0231(4) 0.1712(4) 0.3064(3) 0.0340(14) Uani 1 1 d . . .
H28 H -0.0672 0.1219 0.3209 0.041 Uiso 1 1 calc R A .
C29 C 0.0256(4) 0.1701(4) 0.2433(3) 0.0295(13) Uani 1 1 d . A .
C30 C 0.0277(4) 0.0935(4) 0.1957(3) 0.0283(13) Uani 1 1 d . . .
C31 C 0.4085(4) 0.1851(4) 0.0646(3) 0.0285(13) Uani 1 1 d . . .
C32 C 0.4256(5) 0.2267(4) 0.0029(3) 0.0408(16) Uani 1 1 d . . .
C33 C 0.4994(5) 0.2067(5) -0.0361(3) 0.0444(17) Uani 1 1 d . . .
C34 C 0.5538(5) 0.1416(5) -0.0141(3) 0.0448(17) Uani 1 1 d . . .
C35 C 0.5400(5) 0.0997(5) 0.0468(3) 0.0395(15) Uani 1 1 d . . .
C36 C 0.4668(4) 0.1203(4) 0.0847(3) 0.0313(13) Uani 1 1 d . . .
Cl1A Cl 0.67702(16) 0.52781(18) 0.09907(13) 0.0518(9) Uani 0.814(6) 1 d PU A 1
Cl2A Cl 0.6024(4) 0.3565(3) 0.3359(3) 0.0511(12) Uani 0.814(6) 1 d PU A 1
C37A C 0.6491(9) 0.4411(9) 0.2187(4) 0.0276(19) Uani 0.814(6) 1 d PU A 1
C38A C 0.7081(6) 0.4536(6) 0.1649(4) 0.0334(16) Uani 0.814(6) 1 d PU A 1
C39A C 0.7885(6) 0.4098(6) 0.1606(4) 0.0362(16) Uani 0.814(6) 1 d PU A 1
H39A H 0.8286 0.4221 0.1238 0.043 Uiso 0.814(6) 1 calc PR A 1
C40A C 0.8108(6) 0.3481(6) 0.2096(5) 0.0351(18) Uani 0.814(6) 1 d PU A 1
H40A H 0.8676 0.3178 0.2074 0.042 Uiso 0.814(6) 1 calc PR A 1
C41A C 0.7517(14) 0.3290(12) 0.2627(9) 0.034(2) Uani 0.814(6) 1 d PU A 1
H41A H 0.7647 0.2836 0.2954 0.041 Uiso 0.814(6) 1 calc PR A 1
C42A C 0.6740(16) 0.3773(18) 0.2669(12) 0.030(2) Uani 0.814(6) 1 d PU A 1
Cl1B Cl 0.7092(7) 0.5816(7) 0.1496(6) 0.050(3) Uani 0.186(6) 1 d PU A 2
Cl2B Cl 0.5878(18) 0.3247(12) 0.3238(12) 0.035(4) Uani 0.186(6) 1 d PU A 2
C37B C 0.650(5) 0.448(5) 0.239(3) 0.029(3) Uani 0.186(6) 1 d PU A 2
C38B C 0.718(3) 0.487(3) 0.198(2) 0.032(3) Uani 0.186(6) 1 d PU A 2
C39B C 0.812(2) 0.451(3) 0.195(2) 0.035(3) Uani 0.186(6) 1 d PU A 2
H39B H 0.8619 0.4770 0.1685 0.042 Uiso 0.186(6) 1 calc PR A 2
C40B C 0.824(3) 0.374(3) 0.235(2) 0.035(3) Uani 0.186(6) 1 d PU A 2
H40B H 0.8818 0.3450 0.2323 0.042 Uiso 0.186(6) 1 calc PR A 2
C41B C 0.761(6) 0.342(6) 0.273(4) 0.033(3) Uani 0.186(6) 1 d PU A 2
H41B H 0.7773 0.2955 0.3032 0.040 Uiso 0.186(6) 1 calc PR A 2
C42B C 0.664(8) 0.372(9) 0.273(6) 0.031(3) Uani 0.186(6) 1 d PU A 2
C43 C 0.5572(4) 0.8826(4) 0.2992(3) 0.0359(14) Uani 1 1 d . . .
C44 C 0.5877(5) 0.9461(4) 0.2521(3) 0.0376(15) Uani 1 1 d . A .
C45 C 0.6455(5) 1.0292(4) 0.2756(4) 0.0400(15) Uani 1 1 d . . .
C46 C 0.6744(5) 1.0538(4) 0.3478(4) 0.0459(17) Uani 1 1 d . A .
C47 C 0.6429(7) 0.9947(5) 0.3961(4) 0.062(2) Uani 1 1 d . . .
C48 C 0.5869(6) 0.9109(4) 0.3718(4) 0.0476(17) Uani 1 1 d . A .
Cl3A Cl 0.19104(14) 0.71520(17) 0.00720(10) 0.0473(7) Uani 0.896(5) 1 d PU A 3
Cl4A Cl -0.0530(3) 0.6551(3) 0.2084(3) 0.0521(10) Uani 0.896(5) 1 d PU A 3
C49A C 0.0653(4) 0.6924(5) 0.1064(3) 0.0348(16) Uani 0.896(5) 1 d PGU A 3
C50A C 0.0804(3) 0.7200(6) 0.0384(4) 0.0402(17) Uani 0.896(5) 1 d PGU A 3
C51A C 0.0001(4) 0.7451(5) -0.0094(3) 0.0376(18) Uani 0.896(5) 1 d PGU A 3
H51A H 0.0104 0.7639 -0.0559 0.045 Uiso 0.896(5) 1 calc PR A 3
C52A C -0.0952(3) 0.7428(4) 0.0107(3) 0.0454(18) Uani 0.896(5) 1 d PGU A 3
H52A H -0.1500 0.7600 -0.0220 0.055 Uiso 0.896(5) 1 calc PR A 3
C53A C -0.1102(4) 0.7153(4) 0.0788(3) 0.0431(17) Uani 0.896(5) 1 d PGU A 3
H53A H -0.1753 0.7137 0.0926 0.052 Uiso 0.896(5) 1 calc PR A 3
C54A C -0.0299(5) 0.6901(4) 0.1266(2) 0.0371(16) Uani 0.896(5) 1 d PGU A 3
Cl3B Cl 0.1880(13) 0.7766(15) 0.0346(10) 0.049(4) Uani 0.104(5) 1 d PU A 4
Cl4B Cl -0.052(2) 0.634(2) 0.2092(19) 0.026(4) Uani 0.104(5) 1 d PU A 4
C49B C 0.054(4) 0.678(5) 0.105(4) 0.038(3) Uani 0.104(5) 1 d PGDU A 4
C50B C 0.063(3) 0.727(6) 0.044(4) 0.038(3) Uani 0.104(5) 1 d PGU A 4
C51B C -0.022(4) 0.755(5) 0.004(3) 0.040(3) Uani 0.104(5) 1 d PGU A 4
H51B H -0.0158 0.7881 -0.0370 0.048 Uiso 0.104(5) 1 calc PR A 4
C52B C -0.117(3) 0.734(4) 0.025(3) 0.044(4) Uani 0.104(5) 1 d PGU A 4
H52B H -0.1757 0.7527 -0.0019 0.052 Uiso 0.104(5) 1 calc PR A 4
C53B C -0.127(3) 0.685(4) 0.086(3) 0.042(4) Uani 0.104(5) 1 d PGU A 4
H53B H -0.1917 0.6704 0.1001 0.050 Uiso 0.104(5) 1 calc PR A 4
C54B C -0.041(5) 0.657(4) 0.126(3) 0.041(3) Uani 0.104(5) 1 d PGU A 4
C55 C 0.1140(4) 0.4499(4) 0.3765(3) 0.0325(14) Uani 1 1 d . . .
C56 C 0.0641(5) 0.5200(4) 0.3925(3) 0.0396(15) Uani 1 1 d . A .
C57 C 0.0794(6) 0.5648(5) 0.4615(4) 0.055(2) Uani 1 1 d . . .
C58 C 0.1435(7) 0.5345(6) 0.5173(4) 0.064(2) Uani 1 1 d . A .
C59 C 0.1925(6) 0.4667(7) 0.5045(4) 0.063(2) Uani 1 1 d . . .
C60 C 0.1785(5) 0.4248(5) 0.4342(3) 0.0450(17) Uani 1 1 d . A .
C61 C -0.0510(4) 0.0117(4) 0.1930(3) 0.0335(14) Uani 1 1 d . A .
C62 C -0.1445(5) 0.0026(4) 0.1446(4) 0.0386(15) Uani 1 1 d . . .
C63 C -0.2219(5) -0.0719(5) 0.1416(4) 0.0513(18) Uani 1 1 d . A .
H63 H -0.2845 -0.0759 0.1080 0.062 Uiso 1 1 calc R . .
C64 C -0.2085(6) -0.1386(5) 0.1864(5) 0.058(2) Uani 1 1 d . . .
H64 H -0.2607 -0.1905 0.1836 0.070 Uiso 1 1 calc R A .
C65 C -0.1187(7) -0.1312(5) 0.2363(5) 0.061(2) Uani 1 1 d . A .
H65 H -0.1105 -0.1766 0.2698 0.073 Uiso 1 1 calc R . .
C66 C -0.0414(5) -0.0590(5) 0.2381(4) 0.0474(17) Uani 1 1 d . . .
Cl5 Cl -0.16452(11) 0.08891(11) 0.08849(8) 0.0425(4) Uani 1 1 d . A .
Cl6 Cl 0.07199(16) -0.05182(14) 0.29892(12) 0.0700(6) Uani 1 1 d . A .
F1 F 0.3721(3) 0.2907(3) -0.02050(19) 0.0557(11) Uani 1 1 d . . .
F2 F 0.5144(4) 0.2504(3) -0.0949(2) 0.0747(14) Uani 1 1 d . . .
F3 F 0.6225(3) 0.1184(3) -0.0523(2) 0.0558(11) Uani 1 1 d . . .
F4 F 0.5941(3) 0.0340(3) 0.0679(2) 0.0486(9) Uani 1 1 d . . .
F5 F 0.4540(3) 0.0764(3) 0.14372(19) 0.0453(9) Uani 1 1 d . . .
F6 F 0.5613(3) 0.9238(2) 0.18037(19) 0.0454(9) Uani 1 1 d . . .
F7 F 0.6747(3) 1.0883(3) 0.2280(2) 0.0540(10) Uani 1 1 d . A .
F8 F 0.7307(3) 1.1359(3) 0.3727(2) 0.0623(12) Uani 1 1 d . . .
F9 F 0.6700(4) 1.0183(3) 0.4683(2) 0.0877(17) Uani 1 1 d . A .
F10 F 0.5592(4) 0.8544(3) 0.4214(2) 0.0758(15) Uani 1 1 d . . .
F11 F -0.0020(3) 0.5487(2) 0.3401(2) 0.0495(10) Uani 1 1 d . . .
F12 F 0.0293(4) 0.6333(3) 0.4737(2) 0.0748(14) Uani 1 1 d . A .
F13 F 0.1540(4) 0.5771(4) 0.5839(2) 0.099(2) Uani 1 1 d . . .
F14 F 0.2538(4) 0.4391(4) 0.5587(2) 0.0994(19) Uani 1 1 d . A .
F15 F 0.2306(3) 0.3585(3) 0.4245(2) 0.0599(11) Uani 1 1 d . . .
N1 N 0.1767(3) 0.1692(3) 0.1548(2) 0.0274(10) Uani 1 1 d . . .
H1N H 0.1803 0.2215 0.1805 0.033 Uiso 1 1 calc R A .
N2 N 0.4551(3) 0.3475(3) 0.1586(2) 0.0271(10) Uani 1 1 d . . .
H2N H 0.5080 0.3253 0.1474 0.032 Uiso 1 1 calc R A .
N3 N 0.5004(4) 0.6319(3) 0.2482(3) 0.0337(11) Uani 1 1 d . A .
H3N H 0.4343 0.6144 0.2319 0.040 Uiso 1 1 calc R . .
N4 N 0.3274(3) 0.7057(3) 0.2210(2) 0.0303(11) Uani 1 1 d . A .
N5 N 0.1563(3) 0.5402(3) 0.2417(2) 0.0262(10) Uani 1 1 d . A .
H5N H 0.1964 0.5725 0.2798 0.031 Uiso 1 1 calc R . .
N6 N 0.0773(3) 0.2535(3) 0.2383(2) 0.0290(11) Uani 1 1 d . A .
C1T C 0.1733(7) 0.7512(5) 0.3637(4) 0.0307(18) Uani 0.691(5) 1 d PU B 5
H1T1 H 0.0999 0.7353 0.3670 0.037 Uiso 0.691(5) 1 calc PR B 5
H1T2 H 0.1781 0.7788 0.3170 0.037 Uiso 0.691(5) 1 calc PR B 5
C2T C 0.2260(9) 0.8156(7) 0.4244(6) 0.066(3) Uani 0.691(5) 1 d PU B 5
H2T1 H 0.1819 0.8215 0.4612 0.079 Uiso 0.691(5) 1 calc PR B 5
H2T2 H 0.2465 0.8766 0.4074 0.079 Uiso 0.691(5) 1 calc PR B 5
C3T C 0.3170(8) 0.7764(7) 0.4550(6) 0.060(3) Uani 0.691(5) 1 d PU B 5
H3T1 H 0.3805 0.8190 0.4523 0.072 Uiso 0.691(5) 1 calc PR B 5
H3T2 H 0.3166 0.7654 0.5069 0.072 Uiso 0.691(5) 1 calc PR B 5
C4T C 0.3129(8) 0.6912(7) 0.4124(5) 0.049(2) Uani 0.691(5) 1 d PU B 5
H4T1 H 0.3689 0.6968 0.3838 0.059 Uiso 0.691(5) 1 calc PR B 5
H4T2 H 0.3211 0.6416 0.4451 0.059 Uiso 0.691(5) 1 calc PR B 5
O1T O 0.2187(4) 0.6717(3) 0.3659(2) 0.0275(14) Uani 0.691(5) 1 d PU B 5
C1TB C 0.4295(13) 0.5029(13) 0.3948(11) 0.035(3) Uani 0.309(5) 1 d PU B 6
H1T3 H 0.4107 0.4561 0.4282 0.042 Uiso 0.309(5) 1 calc PR B 6
H1T4 H 0.4444 0.4717 0.3504 0.042 Uiso 0.309(5) 1 calc PR B 6
C2TB C 0.5089(15) 0.5610(15) 0.4268(12) 0.047(4) Uani 0.309(5) 1 d PU B 6
H2T3 H 0.5493 0.5855 0.3903 0.057 Uiso 0.309(5) 1 calc PR B 6
H2T4 H 0.5533 0.5311 0.4626 0.057 Uiso 0.309(5) 1 calc PR B 6
C3TB C 0.4699(13) 0.6384(13) 0.4656(11) 0.034(4) Uani 0.309(5) 1 d PU B 6
H3T3 H 0.4562 0.6241 0.5147 0.040 Uiso 0.309(5) 1 calc PR B 6
H3T4 H 0.5166 0.6978 0.4691 0.040 Uiso 0.309(5) 1 calc PR B 6
C4TB C 0.3723(14) 0.6344(14) 0.4099(11) 0.038(3) Uani 0.309(5) 1 d PU B 6
H4T3 H 0.3161 0.6478 0.4348 0.046 Uiso 0.309(5) 1 calc PR B 6
H4T4 H 0.3830 0.6807 0.3745 0.046 Uiso 0.309(5) 1 calc PR B 6
O1TB O 0.3478(8) 0.5529(8) 0.3756(7) 0.029(3) Uani 0.309(5) 1 d PU B 6
O2T O 0.4239(13) 0.0713(12) 0.3259(11) 0.071(2) Uani 0.660(8) 1 d PDU C 7
C5T C 0.3652(11) 0.1278(9) 0.2850(7) 0.072(2) Uani 0.660(8) 1 d PDU C 7
H5T1 H 0.2992 0.0916 0.2594 0.087 Uiso 0.660(8) 1 calc PR C 7
H5T2 H 0.4026 0.1555 0.2480 0.087 Uiso 0.660(8) 1 calc PR C 7
C6T C 0.3472(13) 0.1993(11) 0.3365(7) 0.079(3) Uani 0.660(8) 1 d PU C 7
H6T1 H 0.2855 0.2255 0.3177 0.095 Uiso 0.660(8) 1 calc PR C 7
H6T2 H 0.4073 0.2488 0.3505 0.095 Uiso 0.660(8) 1 calc PR C 7
C7T C 0.3301(14) 0.1339(12) 0.4044(9) 0.091(3) Uani 0.660(8) 1 d PU C 7
H7T1 H 0.3413 0.1699 0.4523 0.109 Uiso 0.660(8) 1 calc PR C 7
H7T2 H 0.2619 0.0943 0.3953 0.109 Uiso 0.660(8) 1 calc PR C 7
C8T C 0.4103(12) 0.0841(11) 0.3979(7) 0.088(3) Uani 0.660(8) 1 d PDU C 7
H8T1 H 0.4749 0.1173 0.4281 0.106 Uiso 0.660(8) 1 calc PR C 7
H8T2 H 0.3946 0.0237 0.4171 0.106 Uiso 0.660(8) 1 calc PR C 7
O2TB O 0.413(3) 0.065(2) 0.331(2) 0.076(3) Uani 0.340(8) 1 d PDU C 8
C5TB C 0.452(2) 0.1596(17) 0.3360(14) 0.081(3) Uani 0.340(8) 1 d PDU C 8
H5T3 H 0.4326 0.1875 0.2897 0.097 Uiso 0.340(8) 1 calc PR C 8
H5T4 H 0.5274 0.1734 0.3525 0.097 Uiso 0.340(8) 1 calc PR C 8
C6TB C 0.390(2) 0.188(2) 0.3982(15) 0.084(3) Uani 0.340(8) 1 d PDU C 8
H6T3 H 0.3988 0.1515 0.4413 0.100 Uiso 0.340(8) 1 calc PR C 8
H6T4 H 0.4038 0.2540 0.4135 0.100 Uiso 0.340(8) 1 calc PR C 8
C7TB C 0.290(2) 0.156(2) 0.3455(16) 0.077(3) Uani 0.340(8) 1 d PU C 8
H7T3 H 0.2300 0.1546 0.3701 0.092 Uiso 0.340(8) 1 calc PR C 8
H7T4 H 0.2824 0.1949 0.3038 0.092 Uiso 0.340(8) 1 calc PR C 8
C8TB C 0.307(2) 0.0624(19) 0.3225(16) 0.080(3) Uani 0.340(8) 1 d PDU C 8
H8T3 H 0.2770 0.0171 0.3533 0.096 Uiso 0.340(8) 1 calc PR C 8
H8T4 H 0.2744 0.0447 0.2708 0.096 Uiso 0.340(8) 1 calc PR C 8
O3T O 0.0096(14) 0.0484(11) 0.4949(10) 0.130(6) Uiso 0.50 1 d PD . .
C9T C 0.1196(17) 0.0714(16) 0.5309(14) 0.127(9) Uiso 0.50 1 d PD . .
H9T1 H 0.1263 0.0570 0.5826 0.152 Uiso 0.50 1 calc PR . .
H9T2 H 0.1600 0.0333 0.5062 0.152 Uiso 0.50 1 calc PR . .
C10T C 0.1600(19) 0.1659(15) 0.5282(14) 0.116(8) Uiso 0.50 1 d PD . .
H10A H 0.2322 0.1787 0.5540 0.139 Uiso 0.50 1 calc PR . .
H10B H 0.1591 0.1789 0.4765 0.139 Uiso 0.50 1 calc PR . .
C11T C 0.1084(16) 0.2189(14) 0.5576(12) 0.097(6) Uiso 0.50 1 d PD . .
H11A H 0.1032 0.2766 0.5342 0.117 Uiso 0.50 1 calc PR . .
H11B H 0.1266 0.2293 0.6115 0.117 Uiso 0.50 1 calc PR . .
C12T C 0.015(2) 0.1357(17) 0.5273(17) 0.156(11) Uiso 0.50 1 d PD . .
H12A H -0.0197 0.1255 0.5697 0.188 Uiso 0.50 1 calc PR . .
H12B H -0.0324 0.1636 0.4920 0.188 Uiso 0.50 1 calc PR . .
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'
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
N1 C1 C30 122.2(5) . .
N1 C1 C2 106.5(5) . .
C30 C1 C2 131.1(5) . .
C3 C2 C1 108.3(5) . .
C3 C2 H2 125.8 . .
C1 C2 H2 125.8 . .
C2 C3 C4 108.4(5) . .
C2 C3 H3 125.8 . .
C4 C3 H3 125.8 . .
N1 C4 C5 123.8(5) . .
N1 C4 C3 105.7(4) . .
C5 C4 C3 130.5(5) . .
C4 C5 C6 123.3(5) . .
C4 C5 C31 120.4(5) . .
C6 C5 C31 116.3(5) . .
N2 C6 C7 105.3(5) . .
N2 C6 C5 121.2(5) . .
C7 C6 C5 133.4(5) . .
C8 C7 C6 108.7(5) . .
C8 C7 H7 125.7 . .
C6 C7 H7 125.7 . .
C7 C8 C9 108.6(6) . .
C7 C8 H8 125.7 . .
C9 C8 H8 125.7 . .
N2 C9 C8 105.2(5) . .
N2 C9 C10 122.1(5) . .
C8 C9 C10 132.5(6) . .
C11 C10 C9 126.1(5) . .
C11 C10 C37B 112(2) . .
C9 C10 C37B 122(3) . .
C11 C10 C37A 119.1(6) . .
C9 C10 C37A 114.6(6) . .
C37B C10 C37A 14.5(19) . .
N3 C11 C10 127.5(5) . .
N3 C11 C12 106.3(5) . .
C10 C11 C12 126.1(6) . .
C13 C12 C11 108.0(6) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
C12 C13 C14 108.0(5) . .
C12 C13 H13 126.0 . .
C14 C13 H13 126.0 . .
N3 C14 C15 124.9(5) . .
N3 C14 C13 107.1(5) . .
C15 C14 C13 127.7(5) . .
C14 C15 C16 123.1(5) . .
C14 C15 C43 118.6(5) . .
C16 C15 C43 118.2(5) . .
N4 C16 C15 122.6(5) . .
N4 C16 C17 110.6(5) . .
C15 C16 C17 126.5(5) . .
C18 C17 C16 106.2(5) . .
C18 C17 H17 126.9 . .
C16 C17 H17 126.9 . .
C17 C18 C19 107.9(5) . .
C17 C18 H18 126.1 . .
C19 C18 H18 126.1 . .
N4 C19 C20 124.8(5) . .
N4 C19 C18 108.6(5) . .
C20 C19 C18 126.5(5) . .
C19 C20 C21 125.7(5) . .
C19 C20 C49A 120.0(5) . .
C21 C20 C49A 114.3(5) . .
C19 C20 C49B 129(3) . .
C21 C20 C49B 105(3) . .
C49A C20 C49B 9(3) . .
N5 C21 C22 106.3(5) . .
N5 C21 C20 125.2(5) . .
C22 C21 C20 127.8(5) . .
C23 C22 C21 109.3(5) . .
C23 C22 H22 125.3 . .
C21 C22 H22 125.3 . .
C22 C23 C24 107.9(5) . .
C22 C23 H23 126.0 . .
C24 C23 H23 126.0 . .
N5 C24 C23 106.7(4) . .
N5 C24 C25 125.6(5) . .
C23 C24 C25 127.1(5) . .
C26 C25 C24 120.6(5) . .
C26 C25 C55 117.5(5) . .
C24 C25 C55 121.6(5) . .
N6 C26 C25 122.7(5) . .
N6 C26 C27 109.2(5) . .
C25 C26 C27 127.9(5) . .
C28 C27 C26 106.7(5) . .
C28 C27 H27 126.7 . .
C26 C27 H27 126.7 . .
C27 C28 C29 106.8(5) . .
C27 C28 H28 126.6 . .
C29 C28 H28 126.6 . .
N6 C29 C30 123.0(5) . .
N6 C29 C28 109.7(5) . .
C30 C29 C28 127.1(5) . .
C1 C30 C29 120.6(5) . .
C1 C30 C61 120.9(5) . .
C29 C30 C61 118.5(5) . .
C36 C31 C32 116.1(6) . .
C36 C31 C5 123.2(5) . .
C32 C31 C5 120.6(6) . .
F1 C32 C31 120.0(6) . .
F1 C32 C33 117.4(5) . .
C31 C32 C33 122.6(6) . .
F2 C33 C34 121.1(6) . .
F2 C33 C32 120.2(7) . .
C34 C33 C32 118.6(6) . .
F3 C34 C33 119.9(6) . .
F3 C34 C35 119.5(7) . .
C33 C34 C35 120.5(6) . .
F4 C35 C34 120.1(6) . .
F4 C35 C36 119.7(5) . .
C34 C35 C36 120.1(6) . .
F5 C36 C31 119.6(5) . .
F5 C36 C35 118.4(5) . .
C31 C36 C35 122.0(5) . .
C42A C37A C38A 115.7(12) . .
C42A C37A C10 120.1(10) . .
C38A C37A C10 124.0(9) . .
C39A C38A C37A 123.1(8) . .
C39A C38A Cl1A 118.4(6) . .
C37A C38A Cl1A 118.5(7) . .
C38A C39A C40A 119.2(7) . .
C38A C39A H39A 120.4 . .
C40A C39A H39A 120.4 . .
C39A C40A C41A 120.7(10) . .
C39A C40A H40A 119.6 . .
C41A C40A H40A 119.6 . .
C42A C41A C40A 118.1(16) . .
C42A C41A H41A 121.0 . .
C40A C41A H41A 121.0 . .
C41A C42A C37A 123.1(14) . .
C41A C42A Cl2A 118.2(17) . .
C37A C42A Cl2A 118.6(16) . .
C42B C37B C38B 122(6) . .
C42B C37B C10 127(6) . .
C38B C37B C10 109(4) . .
C37B C38B C39B 120(4) . .
C37B C38B Cl1B 127(4) . .
C39B C38B Cl1B 113(2) . .
C40B C39B C38B 116(3) . .
C40B C39B H39B 122.2 . .
C38B C39B H39B 122.2 . .
C41B C40B C39B 122(5) . .
C41B C40B H40B 119.1 . .
C39B C40B H40B 119.1 . .
C40B C41B C42B 124(8) . .
C40B C41B H41B 118.0 . .
C42B C41B H41B 118.0 . .
C37B C42B C41B 116(7) . .
C37B C42B Cl2B 124(8) . .
C41B C42B Cl2B 119(9) . .
C48 C43 C44 114.9(6) . .
C48 C43 C15 122.7(5) . .
C44 C43 C15 122.3(6) . .
F6 C44 C45 118.2(5) . .
F6 C44 C43 118.6(5) . .
C45 C44 C43 123.2(6) . .
F7 C45 C46 118.9(6) . .
F7 C45 C44 121.3(6) . .
C46 C45 C44 119.9(6) . .
F8 C46 C45 121.3(6) . .
F8 C46 C47 119.9(6) . .
C45 C46 C47 118.8(6) . .
F9 C47 C48 119.6(6) . .
F9 C47 C46 119.8(6) . .
C48 C47 C46 120.6(7) . .
F10 C48 C47 118.4(6) . .
F10 C48 C43 119.1(6) . .
C47 C48 C43 122.5(6) . .
C50A C49A C54A 120.0 . .
C50A C49A C20 120.6(5) . .
C54A C49A C20 119.4(5) . .
C49A C50A C51A 120.0 . .
C49A C50A Cl3A 122.4(4) . .
C51A C50A Cl3A 117.3(4) . .
C52A C51A C50A 120.0 . .
C52A C51A H51A 120.0 . .
C50A C51A H51A 120.0 . .
C53A C52A C51A 120.0 . .
C53A C52A H52A 120.0 . .
C51A C52A H52A 120.0 . .
C54A C53A C52A 120.0 . .
C54A C53A H53A 120.0 . .
C52A C53A H53A 120.0 . .
C53A C54A C49A 120.0 . .
C53A C54A Cl4A 118.1(4) . .
C49A C54A Cl4A 121.9(4) . .
C50B C49B C54B 120.0 . .
C50B C49B C20 120(4) . .
C54B C49B C20 119(4) . .
C51B C50B C49B 120.0 . .
C51B C50B Cl3B 121(4) . .
C49B C50B Cl3B 117(4) . .
C52B C51B C50B 120.0 . .
C52B C51B H51B 120.0 . .
C50B C51B H51B 120.0 . .
C51B C52B C53B 120.0 . .
C51B C52B H52B 120.0 . .
C53B C52B H52B 120.0 . .
C52B C53B C54B 120.0 . .
C52B C53B H53B 120.0 . .
C54B C53B H53B 120.0 . .
C53B C54B C49B 120.0 . .
C53B C54B Cl4B 115(4) . .
C49B C54B Cl4B 122(4) . .
C60 C55 C56 115.5(6) . .
C60 C55 C25 120.9(6) . .
C56 C55 C25 123.5(5) . .
F11 C56 C55 120.2(5) . .
F11 C56 C57 116.9(7) . .
C55 C56 C57 122.9(7) . .
F12 C57 C58 121.3(7) . .
F12 C57 C56 120.2(8) . .
C58 C57 C56 118.4(7) . .
C59 C58 F13 122.3(9) . .
C59 C58 C57 120.7(7) . .
F13 C58 C57 117.0(9) . .
F14 C59 C58 119.7(8) . .
F14 C59 C60 120.6(9) . .
C58 C59 C60 119.7(7) . .
F15 C60 C55 120.3(6) . .
F15 C60 C59 117.0(6) . .
C55 C60 C59 122.7(7) . .
C66 C61 C62 115.2(5) . .
C66 C61 C30 124.4(6) . .
C62 C61 C30 120.3(5) . .
C63 C62 C61 122.3(6) . .
C63 C62 Cl5 119.3(5) . .
C61 C62 Cl5 118.4(4) . .
C64 C63 C62 120.0(7) . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C65 119.6(7) . .
C63 C64 H64 120.2 . .
C65 C64 H64 120.2 . .
C66 C65 C64 120.4(7) . .
C66 C65 H65 119.8 . .
C64 C65 H65 119.8 . .
C65 C66 C61 122.3(7) . .
C65 C66 Cl6 120.2(6) . .
C61 C66 Cl6 117.5(5) . .
C1 N1 C4 111.1(5) . .
C1 N1 H1N 124.4 . .
C4 N1 H1N 124.4 . .
C9 N2 C6 112.1(5) . .
C9 N2 H2N 123.9 . .
C6 N2 H2N 123.9 . .
C14 N3 C11 110.5(5) . .
C14 N3 H3N 124.7 . .
C11 N3 H3N 124.7 . .
C16 N4 C19 106.5(5) . .
C21 N5 C24 109.6(4) . .
C21 N5 H5N 125.2 . .
C24 N5 H5N 125.2 . .
C29 N6 C26 107.5(5) . .
O1T C1T C2T 109.1(7) . .
O1T C1T H1T1 109.9 . .
C2T C1T H1T1 109.9 . .
O1T C1T H1T2 109.9 . .
C2T C1T H1T2 109.9 . .
H1T1 C1T H1T2 108.3 . .
C1T C2T C3T 104.5(9) . .
C1T C2T H2T1 110.9 . .
C3T C2T H2T1 110.9 . .
C1T C2T H2T2 110.9 . .
C3T C2T H2T2 110.9 . .
H2T1 C2T H2T2 108.9 . .
C4T C3T C2T 107.5(8) . .
C4T C3T H3T1 110.2 . .
C2T C3T H3T1 110.2 . .
C4T C3T H3T2 110.2 . .
C2T C3T H3T2 110.2 . .
H3T1 C3T H3T2 108.5 . .
O1T C4T C3T 108.0(9) . .
O1T C4T H4T1 110.1 . .
C3T C4T H4T1 110.1 . .
O1T C4T H4T2 110.1 . .
C3T C4T H4T2 110.1 . .
H4T1 C4T H4T2 108.4 . .
C4T O1T C1T 108.7(6) . .
C2TB C1TB O1TB 107.2(17) . .
C2TB C1TB H1T3 110.3 . .
O1TB C1TB H1T3 110.3 . .
C2TB C1TB H1T4 110.3 . .
O1TB C1TB H1T4 110.3 . .
H1T3 C1TB H1T4 108.5 . .
C1TB C2TB C3TB 107.4(17) . .
C1TB C2TB H2T3 110.2 . .
C3TB C2TB H2T3 110.2 . .
C1TB C2TB H2T4 110.2 . .
C3TB C2TB H2T4 110.2 . .
H2T3 C2TB H2T4 108.5 . .
C4TB C3TB C2TB 95.9(15) . .
C4TB C3TB H3T3 112.6 . .
C2TB C3TB H3T3 112.6 . .
C4TB C3TB H3T4 112.6 . .
C2TB C3TB H3T4 112.6 . .
H3T3 C3TB H3T4 110.1 . .
O1TB C4TB C3TB 108.8(16) . .
O1TB C4TB H4T3 109.9 . .
C3TB C4TB H4T3 109.9 . .
O1TB C4TB H4T4 109.9 . .
C3TB C4TB H4T4 109.9 . .
H4T3 C4TB H4T4 108.3 . .
C4TB O1TB C1TB 109.5(13) . .
C8T O2T C5T 106.9(15) . .
O2T C5T C6T 107.2(13) . .
O2T C5T H5T1 110.3 . .
C6T C5T H5T1 110.3 . .
O2T C5T H5T2 110.3 . .
C6T C5T H5T2 110.3 . .
H5T1 C5T H5T2 108.5 . .
C5T C6T C7T 97.1(11) . .
C5T C6T H6T1 112.3 . .
C7T C6T H6T1 112.3 . .
C5T C6T H6T2 112.3 . .
C7T C6T H6T2 112.3 . .
H6T1 C6T H6T2 109.9 . .
C8T C7T C6T 96.5(13) . .
C8T C7T H7T1 112.5 . .
C6T C7T H7T1 112.5 . .
C8T C7T H7T2 112.5 . .
C6T C7T H7T2 112.5 . .
H7T1 C7T H7T2 110.0 . .
O2T C8T C7T 112.3(14) . .
O2T C8T H8T1 109.1 . .
C7T C8T H8T1 109.1 . .
O2T C8T H8T2 109.1 . .
C7T C8T H8T2 109.1 . .
H8T1 C8T H8T2 107.9 . .
C8TB O2TB C5TB 103(3) . .
O2TB C5TB C6TB 95(3) . .
O2TB C5TB H5T3 112.7 . .
C6TB C5TB H5T3 112.7 . .
O2TB C5TB H5T4 112.7 . .
C6TB C5TB H5T4 112.7 . .
H5T3 C5TB H5T4 110.2 . .
C7TB C6TB C5TB 90(2) . .
C7TB C6TB H6T3 113.7 . .
C5TB C6TB H6T3 113.7 . .
C7TB C6TB H6T4 113.7 . .
C5TB C6TB H6T4 113.7 . .
H6T3 C6TB H6T4 110.9 . .
C8TB C7TB C6TB 98(2) . .
C8TB C7TB H7T3 112.1 . .
C6TB C7TB H7T3 112.1 . .
C8TB C7TB H7T4 112.1 . .
C6TB C7TB H7T4 112.1 . .
H7T3 C7TB H7T4 109.7 . .
O2TB C8TB C7TB 107(3) . .
O2TB C8TB H8T3 110.3 . .
C7TB C8TB H8T3 110.3 . .
O2TB C8TB H8T4 110.3 . .
C7TB C8TB H8T4 110.3 . .
H8T3 C8TB H8T4 108.5 . .
C12T O3T O3T 145(3) . 2_556
C12T O3T C9T 78.0(18) . .
O3T O3T C9T 99.8(19) 2_556 .
C10T C9T O3T 112(2) . .
C10T C9T H9T1 109.3 . .
O3T C9T H9T1 109.3 . .
C10T C9T H9T2 109.3 . .
O3T C9T H9T2 109.3 . .
H9T1 C9T H9T2 107.9 . .
C11T C10T C9T 112(2) . .
C11T C10T H10A 109.2 . .
C9T C10T H10A 109.2 . .
C11T C10T H10B 109.2 . .
C9T C10T H10B 109.2 . .
H10A C10T H10B 107.9 . .
C10T C11T C12T 82.2(19) . .
C10T C11T H11A 114.9 . .
C12T C11T H11A 114.9 . .
C10T C11T H11B 114.9 . .
C12T C11T H11B 114.9 . .
H11A C11T H11B 112.0 . .
O3T C12T C11T 134(2) . .
O3T C12T H12A 103.8 . .
C11T C12T H12A 103.8 . .
O3T C12T H12B 103.8 . .
C11T C12T H12B 103.8 . .
H12A C12T H12B 105.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.357(7) .
C1 C30 1.383(8) .
C1 C2 1.411(8) .
C2 C3 1.354(8) .
C2 H2 0.9500 .
C3 C4 1.423(8) .
C3 H3 0.9500 .
C4 N1 1.366(7) .
C4 C5 1.380(7) .
C5 C6 1.412(8) .
C5 C31 1.483(8) .
C6 N2 1.367(7) .
C6 C7 1.393(9) .
C7 C8 1.364(9) .
C7 H7 0.9500 .
C8 C9 1.403(8) .
C8 H8 0.9500 .
C9 N2 1.356(7) .
C9 C10 1.408(8) .
C10 C11 1.367(8) .
C10 C37B 1.45(7) .
C10 C37A 1.509(14) .
C11 N3 1.365(7) .
C11 C12 1.445(8) .
C12 C13 1.332(9) .
C12 H12 0.9500 .
C13 C14 1.443(8) .
C13 H13 0.9500 .
C14 N3 1.341(7) .
C14 C15 1.370(8) .
C15 C16 1.412(8) .
C15 C43 1.479(8) .
C16 N4 1.355(7) .
C16 C17 1.430(8) .
C17 C18 1.339(8) .
C17 H17 0.9500 .
C18 C19 1.442(8) .
C18 H18 0.9500 .
C19 N4 1.368(7) .
C19 C20 1.371(8) .
C20 C21 1.424(8) .
C20 C49A 1.498(7) .
C20 C49B 1.55(3) .
C21 N5 1.364(7) .
C21 C22 1.399(8) .
C22 C23 1.343(7) .
C22 H22 0.9500 .
C23 C24 1.401(7) .
C23 H23 0.9500 .
C24 N5 1.375(7) .
C24 C25 1.416(8) .
C25 C26 1.388(8) .
C25 C55 1.466(8) .
C26 N6 1.365(7) .
C26 C27 1.433(8) .
C27 C28 1.350(9) .
C27 H27 0.9500 .
C28 C29 1.439(8) .
C28 H28 0.9500 .
C29 N6 1.338(7) .
C29 C30 1.411(8) .
C30 C61 1.472(8) .
C31 C36 1.363(8) .
C31 C32 1.372(8) .
C32 F1 1.328(7) .
C32 C33 1.383(9) .
C33 F2 1.334(7) .
C33 C34 1.343(10) .
C34 F3 1.331(7) .
C34 C35 1.350(9) .
C35 F4 1.343(8) .
C35 C36 1.367(8) .
C36 F5 1.331(6) .
Cl1A C38A 1.736(8) .
Cl2A C42A 1.745(17) .
C37A C42A 1.38(3) .
C37A C38A 1.384(12) .
C38A C39A 1.356(11) .
C39A C40A 1.360(12) .
C39A H39A 0.9500 .
C40A C41A 1.39(2) .
C40A H40A 0.9500 .
C41A C42A 1.37(3) .
C41A H41A 0.9500 .
Cl1B C38B 1.72(4) .
Cl2B C42B 1.62(9) .
C37B C42B 1.35(13) .
C37B C38B 1.37(6) .
C38B C39B 1.45(5) .
C39B C40B 1.41(5) .
C39B H39B 0.9500 .
C40B C41B 1.25(9) .
C40B H40B 0.9500 .
C41B C42B 1.44(15) .
C41B H41B 0.9500 .
C43 C48 1.364(9) .
C43 C44 1.385(8) .
C44 F6 1.332(7) .
C44 C45 1.358(8) .
C45 F7 1.345(7) .
C45 C46 1.347(9) .
C46 F8 1.343(7) .
C46 C47 1.364(10) .
C47 F9 1.343(8) .
C47 C48 1.359(9) .
C48 F10 1.343(7) .
Cl3A C50A 1.696(5) .
Cl4A C54A 1.699(6) .
C49A C50A 1.3900 .
C49A C54A 1.3900 .
C50A C51A 1.3900 .
C51A C52A 1.3900 .
C51A H51A 0.9500 .
C52A C53A 1.3900 .
C52A H52A 0.9500 .
C53A C54A 1.3900 .
C53A H53A 0.9500 .
Cl3B C50B 1.77(5) .
Cl4B C54B 1.64(6) .
C49B C50B 1.3900 .
C49B C54B 1.3900 .
C50B C51B 1.3900 .
C51B C52B 1.3900 .
C51B H51B 0.9500 .
C52B C53B 1.3900 .
C52B H52B 0.9500 .
C53B C54B 1.3900 .
C53B H53B 0.9500 .
C55 C60 1.369(9) .
C55 C56 1.369(9) .
C56 F11 1.339(7) .
C56 C57 1.382(9) .
C57 F12 1.335(9) .
C57 C58 1.376(12) .
C58 C59 1.319(12) .
C58 F13 1.336(8) .
C59 F14 1.317(9) .
C59 C60 1.389(10) .
C60 F15 1.317(8) .
C61 C66 1.389(8) .
C61 C62 1.398(9) .
C62 C63 1.387(8) .
C62 Cl5 1.724(6) .
C63 C64 1.344(10) .
C63 H63 0.9500 .
C64 C65 1.376(11) .
C64 H64 0.9500 .
C65 C66 1.366(10) .
C65 H65 0.9500 .
C66 Cl6 1.720(7) .
N1 H1N 0.8800 .
N2 H2N 0.8800 .
N3 H3N 0.8800 .
N5 H5N 0.8800 .
C1T O1T 1.411(10) .
C1T C2T 1.444(12) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T C3T 1.478(15) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
C3T C4T 1.444(14) .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
C4T O1T 1.385(10) .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
C1TB C2TB 1.29(3) .
C1TB O1TB 1.43(2) .
C1TB H1T3 0.9900 .
C1TB H1T4 0.9900 .
C2TB C3TB 1.53(3) .
C2TB H2T3 0.9900 .
C2TB H2T4 0.9900 .
C3TB C4TB 1.52(2) .
C3TB H3T3 0.9900 .
C3TB H3T4 0.9900 .
C4TB O1TB 1.30(2) .
C4TB H4T3 0.9900 .
C4TB H4T4 0.9900 .
O2T C8T 1.39(2) .
O2T C5T 1.407(19) .
C5T C6T 1.469(18) .
C5T H5T1 0.9900 .
C5T H5T2 0.9900 .
C6T C7T 1.66(2) .
C6T H6T1 0.9900 .
C6T H6T2 0.9900 .
C7T C8T 1.42(2) .
C7T H7T1 0.9900 .
C7T H7T2 0.9900 .
C8T H8T1 0.9900 .
C8T H8T2 0.9900 .
O2TB C8TB 1.40(3) .
O2TB C5TB 1.41(3) .
C5TB C6TB 1.61(2) .
C5TB H5T3 0.9900 .
C5TB H5T4 0.9900 .
C6TB C7TB 1.51(4) .
C6TB H6T3 0.9900 .
C6TB H6T4 0.9900 .
C7TB C8TB 1.50(4) .
C7TB H7T3 0.9900 .
C7TB H7T4 0.9900 .
C8TB H8T3 0.9900 .
C8TB H8T4 0.9900 .
O3T C12T 1.39(2) .
O3T O3T 1.45(3) 2_556
O3T C9T 1.49(2) .
C9T C10T 1.43(2) .
C9T H9T1 0.9900 .
C9T H9T2 0.9900 .
C10T C11T 1.29(2) .
C10T H10A 0.9900 .
C10T H10B 0.9900 .
C11T C12T 1.62(2) .
C11T H11A 0.9900 .
C11T H11B 0.9900 .
C12T H12A 0.9900 .
C12T H12B 0.9900 .
