#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:41:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178790 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/44/4104423.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_4104423
loop_
_publ_author_name
'Hiroshi Miyasaka'
'Yusuke Satoh'
'Yukihide Ishibashi'
'Syoji Ito'
'Yutaka Nagasawa'
'Seiji Taniguchi'
'Haik Chosrowjan'
'Noboru Mataga'
'Daisuke Kato'
'Azusa Kikuchi'
'Jiro Abe'
_publ_section_title
;
 Ultrafast Photodissociation Dynamics of a Hexaarylbiimidazole Derivative
 with Pyrenyl Groups: Dispersive Reaction from Femtosecond to 10 ns Time
 Regions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7256
_journal_page_last               7263
_journal_paper_doi               10.1021/ja809195s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C64 H42 Cl4 N4'
_chemical_formula_weight         1008.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 115.653(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.776(14)
_cell_length_b                   11.868(6)
_cell_length_c                   32.32(2)
_cell_measurement_reflns_used    5774
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.51
_cell_volume                     9950(9)
_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
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            30220
_diffrn_reflns_theta_full        24.28
_diffrn_reflns_theta_max         24.28
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.9416
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       plate
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0715P)²+56.0467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                6694
_reflns_number_total             8031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja809195s_si_001.cif
_cod_data_source_block           pyhabi
_cod_original_cell_volume        9950(10)
_cod_database_code               4104423
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
C4 C 0.15279(12) 0.4847(3) 0.24986(11) 0.0214(7) Uani 1 1 d . . .
H4 H 0.1637 0.4752 0.2819 0.026 Uiso 1 1 calc R . .
C5 C 0.10229(12) 0.4534(3) 0.21893(10) 0.0184(7) Uani 1 1 d . . .
C6 C 0.14008(12) 0.2574(3) 0.12274(11) 0.0185(7) Uani 1 1 d . . .
C7 C 0.20923(11) 0.5986(3) 0.17189(10) 0.0178(7) Uani 1 1 d . . .
C8 C 0.34689(12) 0.3728(2) 0.23225(11) 0.0177(7) Uani 1 1 d . . .
C9 C 0.03441(12) 0.4416(2) 0.13883(10) 0.0178(6) Uani 1 1 d . . .
C11 C 0.37130(11) 0.2755(3) 0.16791(11) 0.0185(7) Uani 1 1 d . . .
C12 C 0.17135(12) 0.5482(3) 0.18692(11) 0.0187(7) Uani 1 1 d . . .
C13 C 0.05160(12) 0.5216(3) 0.07631(11) 0.0222(7) Uani 1 1 d . . .
H13 H 0.0401 0.5401 0.0448 0.027 Uiso 1 1 calc R . .
C14 C 0.00078(12) 0.3860(3) 0.15441(11) 0.0204(7) Uani 1 1 d . . .
C15 C 0.22248(11) 0.3460(2) 0.17348(10) 0.0169(6) Uani 1 1 d . . .
C16 C 0.06694(12) 0.3992(3) 0.23374(11) 0.0208(7) Uani 1 1 d . . .
H16 H 0.0774 0.3865 0.2656 0.025 Uiso 1 1 calc R . .
C17 C 0.18140(12) 0.3832(3) 0.08747(11) 0.0209(7) Uani 1 1 d . . .
H17 H 0.2092 0.4305 0.0903 0.025 Uiso 1 1 calc R . .
C18 C 0.26827(12) 0.4261(3) 0.18243(10) 0.0178(7) Uani 1 1 d . . .
C19 C 0.27876(12) 0.6289(3) 0.15885(10) 0.0174(6) Uani 1 1 d . . .
C20 C 0.01681(12) 0.4641(3) 0.09063(11) 0.0209(7) Uani 1 1 d . . .
C21 C 0.13958(12) 0.1981(3) 0.16146(11) 0.0223(7) Uani 1 1 d . . .
C22 C 0.25061(11) 0.7269(3) 0.15254(10) 0.0181(7) Uani 1 1 d . . .
C23 C 0.11984(12) 0.5259(2) 0.15498(10) 0.0169(6) Uani 1 1 d . . .
C24 C 0.18686(12) 0.5292(3) 0.23402(11) 0.0214(7) Uani 1 1 d . . .
H24 H 0.2211 0.5471 0.2553 0.026 Uiso 1 1 calc R . .
C25 C 0.08555(12) 0.4745(2) 0.17093(10) 0.0171(6) Uani 1 1 d . . .
C26 C 0.33794(12) 0.3420(2) 0.18357(10) 0.0175(7) Uani 1 1 d . . .
C27 C 0.09776(12) 0.2986(3) 0.03900(11) 0.0242(7) Uani 1 1 d . . .
C28 C 0.18268(12) 0.3297(3) 0.12841(11) 0.0180(7) Uani 1 1 d . . .
C29 C 0.44375(12) 0.3717(3) 0.28017(11) 0.0215(7) Uani 1 1 d . . .
H29 H 0.4488 0.3917 0.2539 0.026 Uiso 1 1 calc R . .
C30 C -0.04899(13) 0.3529(3) 0.12211(12) 0.0254(7) Uani 1 1 d . . .
H30 H -0.0714 0.3161 0.1324 0.030 Uiso 1 1 calc R . .
C31 C 0.39344(12) 0.3543(3) 0.27610(11) 0.0185(7) Uani 1 1 d . . .
C32 C 0.26031(12) 0.8428(3) 0.14095(10) 0.0192(7) Uani 1 1 d . . .
C33 C 0.36460(12) 0.2877(3) 0.12236(11) 0.0206(7) Uani 1 1 d . . .
H33 H 0.3407 0.3417 0.1029 0.025 Uiso 1 1 calc R . .
C34 C 0.22179(12) 0.2855(3) 0.21056(11) 0.0210(7) Uani 1 1 d . . .
H34 H 0.2491 0.2952 0.2403 0.025 Uiso 1 1 calc R . .
C35 C 0.10037(12) 0.5503(3) 0.10646(11) 0.0208(7) Uani 1 1 d . . .
H35 H 0.1221 0.5871 0.0954 0.025 Uiso 1 1 calc R . .
C36 C 0.43397(13) 0.1270(3) 0.17867(12) 0.0262(8) Uani 1 1 d . . .
H36 H 0.4576 0.0721 0.1977 0.031 Uiso 1 1 calc R . .
C37 C -0.03306(13) 0.4287(3) 0.05978(11) 0.0270(8) Uani 1 1 d . . .
H37 H -0.0449 0.4424 0.0279 0.032 Uiso 1 1 calc R . .
C38 C 0.01926(13) 0.3663(3) 0.20318(11) 0.0225(7) Uani 1 1 d . . .
H38 H -0.0026 0.3293 0.2140 0.027 Uiso 1 1 calc R . .
C39 C 0.18158(12) 0.2114(3) 0.20440(11) 0.0230(7) Uani 1 1 d . . .
H39 H 0.1828 0.1693 0.2298 0.028 Uiso 1 1 calc R . .
C40 C 0.29576(13) 0.8678(3) 0.12272(11) 0.0249(7) Uani 1 1 d . . .
H40 H 0.3147 0.8086 0.1174 0.030 Uiso 1 1 calc R . .
C41 C 0.09750(12) 0.2436(3) 0.07834(11) 0.0223(7) Uani 1 1 d . . .
C42 C 0.38659(12) 0.3239(3) 0.31510(11) 0.0210(7) Uani 1 1 d . . .
H42 H 0.3528 0.3118 0.3126 0.025 Uiso 1 1 calc R . .
C43 C 0.05417(13) 0.1741(3) 0.07297(12) 0.0280(8) Uani 1 1 d . . .
C44 C 0.48619(12) 0.3594(3) 0.32279(11) 0.0240(7) Uani 1 1 d . . .
H44 H 0.5201 0.3711 0.3255 0.029 Uiso 1 1 calc R . .
C45 C 0.14173(13) 0.3677(3) 0.04538(11) 0.0246(7) Uani 1 1 d . . .
H45 H 0.1429 0.4031 0.0195 0.030 Uiso 1 1 calc R . .
C46 C 0.05518(14) 0.1176(3) 0.11280(13) 0.0317(8) Uani 1 1 d . . .
H46 H 0.0266 0.0723 0.1097 0.038 Uiso 1 1 calc R . .
C47 C 0.09586(13) 0.1275(3) 0.15464(13) 0.0286(8) Uani 1 1 d . . .
H47 H 0.0956 0.0872 0.1799 0.034 Uiso 1 1 calc R . .
C48 C 0.42736(13) 0.1414(3) 0.13370(12) 0.0266(8) Uani 1 1 d . . .
H48 H 0.4465 0.0967 0.1222 0.032 Uiso 1 1 calc R . .
C49 C 0.39248(12) 0.2219(3) 0.10555(12) 0.0245(7) Uani 1 1 d . . .
H49 H 0.3879 0.2315 0.0748 0.029 Uiso 1 1 calc R . .
C50 C 0.47886(13) 0.3300(3) 0.36132(12) 0.0261(8) Uani 1 1 d . . .
H50 H 0.5077 0.3225 0.3903 0.031 Uiso 1 1 calc R . .
C51 C 0.33149(12) 0.6123(3) 0.16090(11) 0.0212(7) Uani 1 1 d . . .
C52 C 0.01271(14) 0.1634(3) 0.02924(13) 0.0357(9) Uani 1 1 d . . .
H52 H -0.0161 0.1181 0.0255 0.043 Uiso 1 1 calc R . .
C53 C 0.30320(13) 0.9788(3) 0.11239(12) 0.0281(8) Uani 1 1 d . . .
H53 H 0.3271 0.9943 0.1000 0.034 Uiso 1 1 calc R . .
C54 C 0.24092(13) 1.0437(3) 0.13819(12) 0.0263(8) Uani 1 1 d . . .
H54 H 0.2223 1.1035 0.1436 0.032 Uiso 1 1 calc R . .
C55 C 0.05489(13) 0.2852(3) -0.00424(12) 0.0317(8) Uani 1 1 d . . .
H55 H 0.0546 0.3221 -0.0304 0.038 Uiso 1 1 calc R . .
C56 C 0.33891(14) 0.5828(3) 0.12206(13) 0.0298(8) Uani 1 1 d . . .
H56 H 0.3101 0.5682 0.0936 0.036 Uiso 1 1 calc R . .
C57 C -0.06547(13) 0.3736(3) 0.07554(12) 0.0277(8) Uani 1 1 d . . .
H57 H -0.0989 0.3502 0.0542 0.033 Uiso 1 1 calc R . .
C58 C 0.40607(12) 0.1930(3) 0.19600(11) 0.0223(7) Uani 1 1 d . . .
H58 H 0.4105 0.1823 0.2266 0.027 Uiso 1 1 calc R . .
C59 C 0.42902(13) 0.3116(3) 0.35737(11) 0.0248(7) Uani 1 1 d . . .
H59 H 0.4242 0.2907 0.3836 0.030 Uiso 1 1 calc R . .
C60 C 0.43185(15) 0.5950(3) 0.16721(17) 0.0440(11) Uani 1 1 d . . .
H60 H 0.4657 0.5888 0.1693 0.053 Uiso 1 1 calc R . .
C61 C 0.01319(14) 0.2184(3) -0.00871(13) 0.0367(9) Uani 1 1 d . . .
H61 H -0.0153 0.2101 -0.0379 0.044 Uiso 1 1 calc R . .
C62 C 0.23311(12) 0.9329(3) 0.14836(11) 0.0225(7) Uani 1 1 d . . .
H62 H 0.2090 0.9183 0.1605 0.027 Uiso 1 1 calc R . .
C63 C 0.38925(16) 0.5751(3) 0.12554(16) 0.0412(10) Uani 1 1 d . . .
H63 H 0.3943 0.5561 0.0992 0.049 Uiso 1 1 calc R . .
C64 C 0.37467(13) 0.6338(3) 0.20227(13) 0.0291(8) Uani 1 1 d . . .
H64 H 0.3700 0.6552 0.2285 0.035 Uiso 1 1 calc R . .
C65 C 0.42463(14) 0.6241(3) 0.20555(16) 0.0403(10) Uani 1 1 d . . .
H65 H 0.4536 0.6374 0.2340 0.048 Uiso 1 1 calc R . .
C66 C 0.27587(13) 1.0666(3) 0.12012(12) 0.0277(8) Uani 1 1 d . . .
H66 H 0.2811 1.1419 0.1131 0.033 Uiso 1 1 calc R . .
Cl3T Cl 0.87130(5) 0.18475(15) 0.95836(5) 0.0791(5) Uani 1 1 d D . .
Cl4T Cl 0.88018(8) -0.02599(14) 1.00562(9) 0.1135(7) Uani 1 1 d D . .
C3T C 0.8397(3) 0.0847(5) 0.9762(3) 0.067(3) Uani 0.50 1 d PD A 1
H3TA H 0.8099 0.0545 0.9491 0.080 Uiso 0.50 1 calc PR A 1
H3TB H 0.8263 0.1211 0.9964 0.080 Uiso 0.50 1 calc PR A 1
C3U C 0.8784(4) 0.0394(3) 0.9568(2) 0.094(5) Uani 0.50 1 d PD A 2
H3UA H 0.8493 0.0085 0.9293 0.113 Uiso 0.50 1 calc PR A 2
H3UB H 0.9107 0.0226 0.9541 0.113 Uiso 0.50 1 calc PR A 2
C1T C 0.2224(4) 0.8070(4) 0.0037(4) 0.090(4) Uani 0.50 1 d PD . -1
H1TA H 0.2264 0.8432 0.0327 0.107 Uiso 0.50 1 calc PR . -1
H1TB H 0.1903 0.8354 -0.0216 0.107 Uiso 0.50 1 calc PR . -1
C2T C 0.2289(4) 0.2411(5) 0.0138(4) 0.104(6) Uani 0.50 1 d PD . -1
H2TA H 0.1908 0.2356 -0.0017 0.124 Uiso 0.50 1 calc PR . -1
H2TB H 0.2394 0.2348 0.0472 0.124 Uiso 0.50 1 calc PR . -1
Cl1T Cl 0.21992(8) 0.6612(2) 0.00800(7) 0.1318(9) Uani 1 1 d D . .
Cl2T Cl 0.24606(8) 0.3746(2) 0.00297(6) 0.1174(7) Uani 1 1 d D . .
N1 N 0.20762(10) 0.7067(2) 0.16089(9) 0.0197(6) Uani 1 1 d . . .
N2 N 0.25147(9) 0.5452(2) 0.17018(9) 0.0174(6) Uani 1 1 d . . .
N3 N 0.29371(10) 0.3806(2) 0.15445(9) 0.0176(6) Uani 1 1 d . . .
N4 N 0.30651(9) 0.4232(2) 0.23127(9) 0.0180(6) Uani 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'
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
C24 C4 C5 120.9(3) . .
C24 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C25 118.7(3) . .
C4 C5 C16 122.5(3) . .
C25 C5 C16 118.7(3) . .
C41 C6 C21 119.1(3) . .
C41 C6 C28 120.4(3) . .
C21 C6 C28 120.5(3) . .
N1 C7 N2 111.1(3) . .
N1 C7 C12 121.8(3) . .
N2 C7 C12 127.0(3) . .
N4 C8 C31 121.4(3) . .
N4 C8 C26 109.7(3) . .
C31 C8 C26 129.0(3) . .
C14 C9 C20 119.5(3) . .
C14 C9 C25 120.5(3) . .
C20 C9 C25 120.0(3) . .
C33 C11 C58 118.8(3) . .
C33 C11 C26 118.9(3) . .
C58 C11 C26 122.0(3) . .
C24 C12 C23 120.0(3) . .
C24 C12 C7 118.7(3) . .
C23 C12 C7 121.2(3) . .
C35 C13 C20 122.2(3) . .
C35 C13 H13 118.9 . .
C20 C13 H13 118.9 . .
C30 C14 C9 119.4(3) . .
C30 C14 C38 122.4(3) . .
C9 C14 C38 118.2(3) . .
C34 C15 C28 120.1(3) . .
C34 C15 C18 118.7(3) . .
C28 C15 C18 121.1(3) . .
C38 C16 C5 121.4(3) . .
C38 C16 H16 119.3 . .
C5 C16 H16 119.3 . .
C45 C17 C28 122.1(3) . .
C45 C17 H17 118.9 . .
C28 C17 H17 118.9 . .
N4 C18 N3 107.7(2) . .
N4 C18 N2 108.1(2) . .
N3 C18 N2 111.8(2) . .
N4 C18 C15 111.3(2) . .
N3 C18 C15 105.4(2) . .
N2 C18 C15 112.4(2) . .
C22 C19 N2 106.0(3) . .
C22 C19 C51 129.3(3) . .
N2 C19 C51 124.2(3) . .
C37 C20 C9 118.9(3) . .
C37 C20 C13 123.3(3) . .
C9 C20 C13 117.8(3) . .
C39 C21 C6 118.5(3) . .
C39 C21 C47 122.5(3) . .
C6 C21 C47 119.0(3) . .
C19 C22 N1 109.8(3) . .
C19 C22 C32 131.0(3) . .
N1 C22 C32 119.2(3) . .
C12 C23 C25 118.9(3) . .
C12 C23 C35 123.0(3) . .
C25 C23 C35 118.1(3) . .
C4 C24 C12 121.0(3) . .
C4 C24 H24 119.5 . .
C12 C24 H24 119.5 . .
C23 C25 C5 120.2(3) . .
C23 C25 C9 120.3(3) . .
C5 C25 C9 119.5(3) . .
N3 C26 C11 121.0(3) . .
N3 C26 C8 109.8(3) . .
C11 C26 C8 129.1(3) . .
C55 C27 C41 119.2(3) . .
C55 C27 C45 122.6(3) . .
C41 C27 C45 118.2(3) . .
C15 C28 C6 118.3(3) . .
C15 C28 C17 124.4(3) . .
C6 C28 C17 117.3(3) . .
C44 C29 C31 120.0(3) . .
C44 C29 H29 120.0 . .
C31 C29 H29 120.0 . .
C57 C30 C14 120.8(3) . .
C57 C30 H30 119.6 . .
C14 C30 H30 119.6 . .
C42 C31 C29 119.4(3) . .
C42 C31 C8 118.4(3) . .
C29 C31 C8 122.2(3) . .
C62 C32 C40 117.8(3) . .
C62 C32 C22 118.9(3) . .
C40 C32 C22 123.3(3) . .
C49 C33 C11 120.7(3) . .
C49 C33 H33 119.6 . .
C11 C33 H33 119.6 . .
C39 C34 C15 121.1(3) . .
C39 C34 H34 119.4 . .
C15 C34 H34 119.4 . .
C13 C35 C23 121.4(3) . .
C13 C35 H35 119.3 . .
C23 C35 H35 119.3 . .
C48 C36 C58 120.4(3) . .
C48 C36 H36 119.8 . .
C58 C36 H36 119.8 . .
C57 C37 C20 121.0(3) . .
C57 C37 H37 119.5 . .
C20 C37 H37 119.5 . .
C16 C38 C14 121.7(3) . .
C16 C38 H38 119.1 . .
C14 C38 H38 119.1 . .
C34 C39 C21 121.2(3) . .
C34 C39 H39 119.4 . .
C21 C39 H39 119.4 . .
C53 C40 C32 120.7(3) . .
C53 C40 H40 119.6 . .
C32 C40 H40 119.6 . .
C27 C41 C6 120.3(3) . .
C27 C41 C43 119.4(3) . .
C6 C41 C43 120.3(3) . .
C59 C42 C31 120.3(3) . .
C59 C42 H42 119.9 . .
C31 C42 H42 119.9 . .
C52 C43 C41 119.1(3) . .
C52 C43 C46 122.4(3) . .
C41 C43 C46 118.5(3) . .
C50 C44 C29 120.0(3) . .
C50 C44 H44 120.0 . .
C29 C44 H44 120.0 . .
C17 C45 C27 121.6(3) . .
C17 C45 H45 119.2 . .
C27 C45 H45 119.2 . .
C47 C46 C43 121.7(3) . .
C47 C46 H46 119.2 . .
C43 C46 H46 119.2 . .
C46 C47 C21 121.3(3) . .
C46 C47 H47 119.3 . .
C21 C47 H47 119.3 . .
C36 C48 C49 119.9(3) . .
C36 C48 H48 120.1 . .
C49 C48 H48 120.1 . .
C33 C49 C48 120.2(3) . .
C33 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C44 C50 C59 120.2(3) . .
C44 C50 H50 119.9 . .
C59 C50 H50 119.9 . .
C64 C51 C56 118.9(3) . .
C64 C51 C19 118.7(3) . .
C56 C51 C19 122.3(3) . .
C61 C52 C43 121.0(3) . .
C61 C52 H52 119.5 . .
C43 C52 H52 119.5 . .
C66 C53 C40 120.4(3) . .
C66 C53 H53 119.8 . .
C40 C53 H53 119.8 . .
C66 C54 C62 120.1(3) . .
C66 C54 H54 119.9 . .
C62 C54 H54 119.9 . .
C61 C55 C27 120.6(3) . .
C61 C55 H55 119.7 . .
C27 C55 H55 119.7 . .
C51 C56 C63 119.6(4) . .
C51 C56 H56 120.2 . .
C63 C56 H56 120.2 . .
C30 C57 C37 120.4(3) . .
C30 C57 H57 119.8 . .
C37 C57 H57 119.8 . .
C36 C58 C11 120.0(3) . .
C36 C58 H58 120.0 . .
C11 C58 H58 120.0 . .
C42 C59 C50 120.1(3) . .
C42 C59 H59 119.9 . .
C50 C59 H59 119.9 . .
C65 C60 C63 119.8(3) . .
C65 C60 H60 120.1 . .
C63 C60 H60 120.1 . .
C55 C61 C52 120.7(3) . .
C55 C61 H61 119.6 . .
C52 C61 H61 119.6 . .
C54 C62 C32 121.2(3) . .
C54 C62 H62 119.4 . .
C32 C62 H62 119.4 . .
C60 C63 C56 120.7(4) . .
C60 C63 H63 119.6 . .
C56 C63 H63 119.6 . .
C51 C64 C65 121.0(4) . .
C51 C64 H64 119.5 . .
C65 C64 H64 119.5 . .
C60 C65 C64 120.0(4) . .
C60 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C54 C66 C53 119.8(3) . .
C54 C66 H66 120.1 . .
C53 C66 H66 120.1 . .
C3T Cl3T C3U 54.4(5) . .
C3U Cl4T C3T 54.4(5) . .
Cl3T C3T Cl4T 111.9(4) . .
Cl3T C3T H3TA 109.2 . .
Cl4T C3T H3TA 109.2 . .
Cl3T C3T H3TB 109.2 . .
Cl4T C3T H3TB 109.2 . .
H3TA C3T H3TB 107.9 . .
Cl4T C3U Cl3T 111.9(4) . .
Cl4T C3U H3UA 109.2 . .
Cl3T C3U H3UA 109.2 . .
Cl4T C3U H3UB 109.2 . .
Cl3T C3U H3UB 109.2 . .
H3UA C3U H3UB 107.9 . .
Cl1T C1T Cl1T 106.4(5) . 7_565
Cl1T C1T H1TA 110.4 . .
Cl1T C1T H1TA 110.4 7_565 .
Cl1T C1T H1TB 110.4 . .
Cl1T C1T H1TB 110.4 7_565 .
H1TA C1T H1TB 108.6 . .
Cl2T C2T Cl2T 117.6(5) . 7
Cl2T C2T H2TA 107.9 . .
Cl2T C2T H2TA 107.9 7 .
Cl2T C2T H2TB 107.9 . .
Cl2T C2T H2TB 107.9 7 .
H2TA C2T H2TB 107.2 . .
C1T Cl1T C1T 73.6(5) . 7_565
C2T Cl2T C2T 62.4(5) . 7
C7 N1 C22 106.7(3) . .
C7 N2 C19 106.5(2) . .
C7 N2 C18 127.5(2) . .
C19 N2 C18 125.7(2) . .
C26 N3 C18 105.9(2) . .
C8 N4 C18 106.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C4 C24 1.392(5) .
C4 C5 1.411(5) .
C4 H4 0.9500 .
C5 C25 1.434(4) .
C5 C16 1.449(4) .
C6 C41 1.437(5) .
C6 C21 1.441(5) .
C6 C28 1.442(4) .
C7 N1 1.327(4) .
C7 N2 1.393(4) .
C7 C12 1.497(4) .
C8 N4 1.295(4) .
C8 C31 1.485(4) .
C8 C26 1.525(4) .
C9 C14 1.431(4) .
C9 C20 1.440(4) .
C9 C25 1.440(4) .
C11 C33 1.407(5) .
C11 C58 1.413(5) .
C11 C26 1.491(4) .
C12 C24 1.407(5) .
C12 C23 1.417(4) .
C13 C35 1.360(5) .
C13 C20 1.443(5) .
C13 H13 0.9500 .
C14 C30 1.414(5) .
C14 C38 1.448(5) .
C15 C34 1.404(4) .
C15 C28 1.424(4) .
C15 C18 1.547(4) .
C16 C38 1.355(5) .
C16 H16 0.9500 .
C17 C45 1.358(5) .
C17 C28 1.453(4) .
C17 H17 0.9500 .
C18 N4 1.483(4) .
C18 N3 1.490(4) .
C18 N2 1.490(4) .
C19 C22 1.381(4) .
C19 N2 1.409(4) .
C19 C51 1.503(4) .
C20 C37 1.411(5) .
C21 C39 1.400(5) .
C21 C47 1.447(5) .
C22 N1 1.396(4) .
C22 C32 1.483(4) .
C23 C25 1.432(4) .
C23 C35 1.448(4) .
C24 H24 0.9500 .
C26 N3 1.295(4) .
C27 C55 1.417(5) .
C27 C41 1.432(5) .
C27 C45 1.445(5) .
C29 C44 1.398(5) .
C29 C31 1.411(4) .
C29 H29 0.9500 .
C30 C57 1.390(5) .
C30 H30 0.9500 .
C31 C42 1.405(5) .
C32 C62 1.406(5) .
C32 C40 1.413(5) .
C33 C49 1.388(5) .
C33 H33 0.9500 .
C34 C39 1.397(5) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C48 1.393(5) .
C36 C58 1.400(5) .
C36 H36 0.9500 .
C37 C57 1.403(5) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C53 1.398(5) .
C40 H40 0.9500 .
C41 C43 1.441(5) .
C42 C59 1.391(5) .
C42 H42 0.9500 .
C43 C52 1.406(5) .
C43 C46 1.441(5) .
C44 C50 1.394(5) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.357(5) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.398(5) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C59 1.401(5) .
C50 H50 0.9500 .
C51 C64 1.399(5) .
C51 C56 1.405(5) .
C52 C61 1.395(6) .
C52 H52 0.9500 .
C53 C66 1.392(5) .
C53 H53 0.9500 .
C54 C66 1.391(5) .
C54 C62 1.397(5) .
C54 H54 0.9500 .
C55 C61 1.393(5) .
C55 H55 0.9500 .
C56 C63 1.407(5) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 C65 1.386(6) .
C60 C63 1.394(6) .
C60 H60 0.9500 .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.400(5) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 H66 0.9500 .
Cl3T C3T 1.740(4) .
Cl3T C3U 1.740(4) .
Cl4T C3U 1.740(4) .
Cl4T C3T 1.740(4) .
C3T H3TA 0.9900 .
C3T H3TB 0.9900 .
C3U H3UA 0.9900 .
C3U H3UB 0.9900 .
C1T Cl1T 1.740(4) .
C1T Cl1T 1.895(11) 7_565
C1T H1TA 0.9900 .
C1T H1TB 0.9900 .
C2T Cl2T 1.740(4) .
C2T Cl2T 1.742(9) 7
C2T H2TA 0.9900 .
C2T H2TB 0.9900 .
Cl1T C1T 1.895(11) 7_565
Cl2T C2T 1.742(9) 7
