#------------------------------------------------------------------------------
#$Date: 2016-02-05 09:52:09 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176228 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/41/7224151.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_7224151
loop_
_publ_author_name
'Rananaware, Anushri'
'La, Duong Duc'
'Leslie Jackson, Sam'
'Bhosale, Sheshanath V.'
_publ_section_title
;
 Construction of highly efficient near-IR solid emitter based on
 naphthalene diimide with AIE-active tetraphenylethene periphery
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00907G
_journal_year                    2016
_chemical_formula_moiety         'C134 H110 N6 O4, 2(C2 H2 Cl3), 4(C H Cl3)'
_chemical_formula_sum            'C142 H118 Cl18 N6 O4'
_chemical_formula_weight         2610.52
_chemical_name_systematic        '4-(1, 2, 2-triphenylvinyl) aniline '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-06-12
_audit_creation_method
;
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_audit_update_record
;
2015-06-12 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.031(8)
_cell_angle_beta                 107.348(7)
_cell_angle_gamma                110.750(8)
_cell_formula_units_Z            1
_cell_length_a                   13.423(6)
_cell_length_b                   14.682(6)
_cell_length_c                   18.745(8)
_cell_measurement_temperature    200(2)
_cell_volume                     3219(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.1317
_diffrn_reflns_laue_measured_fraction_full 0.581
_diffrn_reflns_laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12928
_diffrn_reflns_point_group_measured_fraction_full 0.581
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         1.703
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_crystal_colour            'dark black'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1350
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1840P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3216
_reflns_number_total             6978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra00907g2.cif
_cod_data_source_block           shelxl
_cod_database_code               7224151
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_crystal_f_000'            1353.08
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-C66
 1.5 with sigma of 0.02
 C63-C62
 1.54 with sigma of 0.02
 C65-C64 \\sim C64-C63
 with sigma of 0.02
 C64-C63 \\sim C62-C61
 with sigma of 0.02
 Cl7-Cl8 \\sim Cl7-Cl12 \\sim Cl12-Cl8
 with sigma of 0.02
 C63-C64 \\sim C65-C66
 with sigma of 0.02
 C69-Cl7 \\sim C69-Cl8 \\sim C69-Cl12
 with sigma of 0.02
 Cl9-C70 \\sim C70-Cl10
 with sigma of 0.02
 Cl9-C70 \\sim C70-Cl11
 with sigma of 0.02
 Cl10-C70 \\sim C70-Cl11
 with sigma of 0.02
 C72-Cl6 \\sim C72-Cl4 \\sim C72-Cl5
 with sigma of 0.02
 C71-Cl5 \\sim C71-Cl6 \\sim C71-Cl4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C60 \\sim C61: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C62 \\sim C63: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C62 \\sim C64 \\sim C61 \\sim C63: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl11 \\sim Cl10 \\sim Cl9: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl11 \\sim Cl10 \\sim Cl9 \\sim Cl7 \\sim Cl8 \\sim Cl12: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C8 \\sim N3 \\sim C7: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C34 \\sim N2 \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N3 \\sim N2 \\sim N1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Cl3 \\sim Cl2 \\sim Cl1 \\sim Cl7 \\sim Cl8 \\sim Cl12: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C64 \\sim C65 \\sim C66 \\sim C63: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C60 \\sim C62 \\sim C64 \\sim C65 \\sim C61 \\sim C66 \\sim C63: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Cl7 \\sim Cl8 \\sim C69 \\sim Cl12: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Cl11 \\sim Cl10 \\sim Cl9 \\sim C70: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
Cl5 \\sim Cl4 \\sim Cl6 \\sim C72 \\sim C71: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C71 \\sim C72: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Others
 Fixed Sof: H60A(0) H60B(0) Cl11(0.5) Cl10(0.5) Cl9(0.5) C70(0.5) H70(0.5)
 Cl7(0.5) Cl8(0.5) C69(0.5) H69(0.5) Cl12(0.5)
5.a Ternary CH refined with riding coordinates:
 C68(H68), C72(H72), C71(H71), C70(H70), C69(H69)
5.b Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C62(H62A,H62B), C64(H64A,H64B), C65(H65A,H65B), C61(H61A,
 H61B), C66(H66A,H66B), C63(H63A,H63B)
5.c Me refined with riding coordinates:
 C67(H67A,H67B,H67C)
5.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C9(H9), C10(H10), C26(H26), C27(H27), C23(H23), C24(H24),
 C25(H25), C33(H33), C29(H29), C30(H30), C31(H31), C32(H32), C53(H53), C52(H52),
  C51(H51), C50(H50), C49(H49), C43(H43), C47(H47), C46(H46), C55(H55),
 C59(H59), C58(H58), C57(H57), C56(H56), C36(H36), C35(H35), C39(H39), C38(H38),
  N2(H2), N3(H3), C45(H45), C44(H44), C17(H17), C21(H21), C20(H20), C19(H19),
 C18(H18)
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.6350(8) 0.7588(6) 0.3029(6) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.7407(8) 0.6260(6) 0.3277(6) 0.039(2) Uani 1 1 d . U . . .
C14 C 0.5774(8) 0.8307(6) 0.2843(6) 0.051(3) Uani 1 1 d . . . . .
C13 C 0.6632(8) 0.6143(6) 0.2561(6) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.6452 0.5612 0.2154 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6122(7) 0.6819(7) 0.2452(6) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.5596 0.6747 0.1959 0.055 Uiso 1 1 calc R . . . .
C9 C 0.7646(7) 0.7016(6) 0.3866(5) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.8163 0.7082 0.4360 0.048 Uiso 1 1 calc R . . . .
C15 C 0.5251(8) 0.8576(6) 0.3269(6) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.7130(8) 0.7689(6) 0.3738(6) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.7316 0.8224 0.4144 0.052 Uiso 1 1 calc R . . . .
C26 C 0.3034(10) 0.9654(10) 0.2648(7) 0.084(4) Uani 1 1 d . . . . .
H26 H 0.2244 0.9467 0.2549 0.101 Uiso 1 1 calc R . . . .
C27 C 0.3550(9) 0.9002(7) 0.2901(6) 0.062(3) Uani 1 1 d . . . . .
H27 H 0.3122 0.8371 0.2976 0.075 Uiso 1 1 calc R . . . .
C22 C 0.4713(8) 0.9316(7) 0.3037(6) 0.052(3) Uani 1 1 d . . . . .
C23 C 0.5314(10) 1.0237(8) 0.2943(7) 0.073(3) Uani 1 1 d . . . . .
H23 H 0.6104 1.0435 0.3031 0.087 Uiso 1 1 calc R . . . .
C24 C 0.4817(13) 1.0877(9) 0.2726(7) 0.086(4) Uani 1 1 d . . . . .
H24 H 0.5264 1.1533 0.2704 0.104 Uiso 1 1 calc R . . . .
C25 C 0.3681(13) 1.0572(10) 0.2544(7) 0.083(4) Uani 1 1 d . . . . .
H25 H 0.3318 1.0991 0.2342 0.099 Uiso 1 1 calc R . . . .
C33 C 0.4923(12) 0.8542(9) 0.1531(8) 0.079(4) Uani 1 1 d . . . . .
H33 H 0.4193 0.8166 0.1546 0.095 Uiso 1 1 calc R . . . .
C28 C 0.5853(11) 0.8692(7) 0.2141(7) 0.057(3) Uani 1 1 d . . . . .
C29 C 0.6921(11) 0.9248(8) 0.2121(7) 0.071(3) Uani 1 1 d . . . . .
H29 H 0.7592 0.9368 0.2542 0.085 Uiso 1 1 calc R . . . .
C30 C 0.6990(16) 0.9621(10) 0.1481(11) 0.105(5) Uani 1 1 d . . . . .
H30 H 0.7716 0.9979 0.1451 0.125 Uiso 1 1 calc R . . . .
C31 C 0.603(2) 0.9484(12) 0.0887(11) 0.112(6) Uani 1 1 d . . . . .
H31 H 0.6086 0.9792 0.0468 0.134 Uiso 1 1 calc R . . . .
C32 C 0.4988(15) 0.8909(11) 0.0894(8) 0.094(5) Uani 1 1 d . . . . .
H32 H 0.4319 0.8764 0.0465 0.113 Uiso 1 1 calc R . . . .
C42 C 0.3206(8) 0.3011(7) 0.1311(6) 0.050(3) Uani 1 1 d . . . . .
C48 C 0.1705(8) 0.2307(6) 0.2766(6) 0.046(2) Uani 1 1 d . . . . .
C53 C 0.0647(8) 0.2235(7) 0.2817(7) 0.058(3) Uani 1 1 d . . . . .
H53 H 0.0125 0.2361 0.2411 0.070 Uiso 1 1 calc R . . . .
C52 C 0.0364(10) 0.1989(8) 0.3433(8) 0.068(3) Uani 1 1 d . . . . .
H52 H -0.0356 0.1939 0.3446 0.082 Uiso 1 1 calc R . . . .
C51 C 0.1081(11) 0.1815(8) 0.4027(8) 0.071(3) Uani 1 1 d . . . . .
H51 H 0.0883 0.1671 0.4462 0.085 Uiso 1 1 calc R . . . .
C50 C 0.2112(10) 0.1848(8) 0.3995(7) 0.071(3) Uani 1 1 d . . . . .
H50 H 0.2607 0.1692 0.4397 0.085 Uiso 1 1 calc R . . . .
C49 C 0.2409(8) 0.2105(6) 0.3388(6) 0.049(3) Uani 1 1 d . . . . .
H49 H 0.3131 0.2148 0.3386 0.058 Uiso 1 1 calc R . . . .
C40 C 0.2958(9) 0.2978(7) 0.2047(6) 0.056(3) Uani 1 1 d . . . . .
C43 C 0.3880(9) 0.3943(8) 0.1205(6) 0.061(3) Uani 1 1 d . . . . .
H43 H 0.4093 0.4543 0.1559 0.074 Uiso 1 1 calc R . . . .
C41 C 0.1934(9) 0.2481(7) 0.2068(7) 0.058(3) Uani 1 1 d . . . . .
C47 C 0.2904(9) 0.2177(9) 0.0797(7) 0.072(3) Uani 1 1 d . . . . .
H47 H 0.2459 0.1550 0.0869 0.086 Uiso 1 1 calc R . . . .
C46 C 0.3215(12) 0.2218(12) 0.0197(8) 0.094(4) Uani 1 1 d . . . . .
H46 H 0.2961 0.1608 -0.0156 0.113 Uiso 1 1 calc R . . . .
C55 C 0.0634(11) 0.2576(9) 0.0809(9) 0.074(3) Uani 1 1 d . . . . .
H55 H 0.1075 0.3275 0.0928 0.089 Uiso 1 1 calc R . . . .
C54 C 0.0924(8) 0.2034(8) 0.1304(7) 0.059(3) Uani 1 1 d . . . . .
C59 C 0.0255(11) 0.1017(8) 0.1163(7) 0.072(3) Uani 1 1 d . . . . .
H59 H 0.0428 0.0627 0.1522 0.086 Uiso 1 1 calc R . . . .
C58 C -0.0648(12) 0.0601(10) 0.0500(9) 0.087(4) Uani 1 1 d . . . . .
H58 H -0.1109 -0.0093 0.0380 0.105 Uiso 1 1 calc R . . . .
C57 C -0.0899(10) 0.1192(16) -0.0002(8) 0.095(5) Uani 1 1 d . . . . .
H57 H -0.1539 0.0900 -0.0464 0.114 Uiso 1 1 calc R . . . .
C56 C -0.0249(13) 0.2173(12) 0.0155(9) 0.084(4) Uani 1 1 d . . . . .
H56 H -0.0417 0.2573 -0.0197 0.101 Uiso 1 1 calc R . . . .
C37 C 0.4009(7) 0.3554(6) 0.2747(5) 0.037(2) Uani 1 1 d . . . . .
C36 C 0.4990(7) 0.3400(6) 0.2794(5) 0.037(2) Uani 1 1 d . . . . .
H36 H 0.4956 0.2917 0.2405 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5987(7) 0.3914(6) 0.3374(5) 0.038(2) Uani 1 1 d . . . . .
H35 H 0.6627 0.3758 0.3408 0.046 Uiso 1 1 calc R . . . .
C34 C 0.6085(7) 0.4679(6) 0.3927(5) 0.037(2) Uani 1 1 d . U . . .
C39 C 0.5123(7) 0.4855(6) 0.3888(6) 0.041(2) Uani 1 1 d . . . . .
H39 H 0.5168 0.5365 0.4261 0.049 Uiso 1 1 calc R . . . .
C38 C 0.4103(7) 0.4288(6) 0.3309(6) 0.045(3) Uani 1 1 d . . . . .
H38 H 0.3445 0.4404 0.3295 0.054 Uiso 1 1 calc R . . . .
N2 N 0.7108(6) 0.5256(5) 0.4545(4) 0.0394(19) Uani 1 1 d . U . . .
H2 H 0.7066 0.5640 0.4913 0.047 Uiso 1 1 calc R . . . .
N3 N 0.7962(5) 0.5591(5) 0.3331(4) 0.0379(19) Uani 1 1 d . U . . .
H3 H 0.7948 0.5298 0.2895 0.046 Uiso 1 1 calc R . . . .
C6 C 0.8161(7) 0.5267(5) 0.4617(5) 0.030(2) Uani 1 1 d . U . . .
C7 C 0.8517(6) 0.5346(5) 0.3976(5) 0.031(2) Uani 1 1 d . U . . .
O1 O 1.0851(5) 0.4963(4) 0.7330(4) 0.0490(17) Uani 1 1 d . . . . .
C3 C 0.9884(6) 0.5055(5) 0.5336(5) 0.026(2) Uani 1 1 d . . . . .
C4 C 1.0554(7) 0.4925(5) 0.6018(5) 0.029(2) Uani 1 1 d . . . . .
C5 C 1.0281(7) 0.5007(6) 0.6698(6) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.9308(6) 0.5185(5) 0.6657(4) 0.0369(18) Uani 1 1 d . U . . .
C45 C 0.3868(12) 0.3058(16) 0.0041(8) 0.100(5) Uani 1 1 d . . . . .
H45 H 0.4078 0.3047 -0.0400 0.119 Uiso 1 1 calc R . . . .
C44 C 0.4222(11) 0.3963(12) 0.0578(8) 0.093(4) Uani 1 1 d . . . . .
H44 H 0.4692 0.4578 0.0505 0.111 Uiso 1 1 calc R . . . .
O2 O 0.7721(5) 0.5371(4) 0.6000(3) 0.0477(17) Uani 1 1 d . . . . .
C1 C 0.8595(8) 0.5257(5) 0.5986(5) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.4688(8) 0.7229(6) 0.4003(7) 0.052(3) Uani 1 1 d . . . . .
H17 H 0.4512 0.6733 0.3571 0.063 Uiso 1 1 calc R . . . .
C16 C 0.5108(7) 0.8239(6) 0.3970(6) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.5354(8) 0.8910(7) 0.4596(6) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.5629 0.9598 0.4583 0.063 Uiso 1 1 calc R . . . .
C20 C 0.5223(8) 0.8639(7) 0.5263(7) 0.059(3) Uani 1 1 d . . . . .
H20 H 0.5437 0.9138 0.5703 0.071 Uiso 1 1 calc R . . . .
C19 C 0.4777(8) 0.7633(8) 0.5288(8) 0.063(3) Uani 1 1 d . . . . .
H19 H 0.4650 0.7430 0.5732 0.075 Uiso 1 1 calc R . . . .
C18 C 0.4529(8) 0.6953(8) 0.4652(8) 0.062(3) Uani 1 1 d . . . . .
H18 H 0.4237 0.6264 0.4659 0.075 Uiso 1 1 calc R . . . .
Cl5 Cl 0.7689(3) 1.2501(2) 0.2648(2) 0.0933(11) Uani 1 1 d D U . . .
Cl4 Cl 0.7998(3) 1.2263(3) 0.1194(2) 0.0959(11) Uani 1 1 d D U . . .
Cl6 Cl 0.5911(3) 1.2315(3) 0.1244(2) 0.1071(13) Uani 1 1 d D U . . .
Cl3 Cl 0.9976(3) 0.9418(2) 0.2906(3) 0.1267(15) Uani 1 1 d . U . . .
Cl2 Cl 0.9760(4) 0.7398(3) 0.2638(3) 0.1287(15) Uani 1 1 d . U . . .
C68 C 0.9243(11) 0.8253(9) 0.2336(9) 0.109(5) Uani 1 1 d . . . . .
H68 H 0.8440 0.8017 0.2323 0.131 Uiso 1 1 calc R . . . .
Cl1 Cl 0.9216(7) 0.8322(4) 0.1419(3) 0.225(3) Uani 1 1 d . U . . .
C60 C 0.9046(8) 0.5271(7) 0.7361(5) 0.049(3) Uani 1 1 d . U . . .
H60A H 0.8618 0.5701 0.7343 0.059 Uiso 0 1 calc R . P A 5
H60B H 0.9763 0.5583 0.7809 0.059 Uiso 0 1 calc R . P A 5
C62 C 0.8072(18) 0.4377(13) 0.8157(11) 0.163(6) Uani 1 1 d D U . . .
H62A H 0.8729 0.4972 0.8508 0.196 Uiso 1 1 calc R . . . .
H62B H 0.7423 0.4581 0.8007 0.196 Uiso 1 1 calc R . . . .
C64 C 0.748(2) 0.3990(18) 0.9259(12) 0.255(12) Uani 1 1 d D U . . .
H64A H 0.6969 0.4338 0.9074 0.306 Uiso 1 1 calc R . . . .
H64B H 0.7016 0.3368 0.9376 0.306 Uiso 1 1 calc R . . . .
C65 C 0.833(2) 0.459(2) 0.9949(13) 0.265(12) Uani 1 1 d D U . . .
H65A H 0.8663 0.5289 0.9888 0.318 Uiso 1 1 calc R . . . .
H65B H 0.8952 0.4351 1.0089 0.318 Uiso 1 1 calc R . . . .
C61 C 0.8345(10) 0.4248(8) 0.7443(6) 0.075(3) Uani 1 1 d D U . . .
H61A H 0.7633 0.3925 0.6992 0.090 Uiso 1 1 calc R . . . .
H61B H 0.8779 0.3821 0.7481 0.090 Uiso 1 1 calc R . . . .
C66 C 0.785(3) 0.4567(17) 1.0552(13) 0.243(12) Uani 1 1 d D U . . .
H66A H 0.7058 0.4061 1.0337 0.292 Uiso 1 1 calc R . . . .
H66B H 0.8277 0.4323 1.0963 0.292 Uiso 1 1 calc R . . . .
C63 C 0.781(2) 0.3703(16) 0.8615(13) 0.217(8) Uani 1 1 d D U . . .
H63A H 0.8485 0.3545 0.8833 0.260 Uiso 1 1 calc R . . . .
H63B H 0.7185 0.3079 0.8280 0.260 Uiso 1 1 calc R . . . .
C72 C 0.7438(12) 1.2867(15) 0.1755(7) 0.178(8) Uani 1 1 d D U . B 2
H72 H 0.7768 1.3608 0.1817 0.214 Uiso 1 1 calc R . . B 2
C71 C 0.7089(14) 1.209(2) 0.1696(7) 0.233(10) Uani 1 1 d D U . C 1
H71 H 0.6762 1.1351 0.1639 0.279 Uiso 1 1 calc R . . C 1
C2 C 0.8884(7) 0.5224(5) 0.5305(5) 0.031(2) Uani 1 1 d . . . . .
Cl11 Cl 0.7601(7) 1.1401(7) 0.5612(6) 0.121(3) Uani 0.5 1 d D U P D 1
Cl10 Cl 0.8251(10) 1.0540(7) 0.4490(8) 0.142(5) Uani 0.5 1 d D U P D 1
Cl9 Cl 0.849(3) 1.2513(19) 0.4767(19) 0.262(12) Uani 0.5 1 d D U P D 1
C67 C 0.783(3) 0.539(2) 1.0872(13) 0.288(19) Uani 1 1 d D . . . .
H67A H 0.7525 0.5256 1.1283 0.432 Uiso 1 1 calc R . . . .
H67B H 0.7347 0.5608 1.0487 0.432 Uiso 1 1 calc R . . . .
H67C H 0.8606 0.5905 1.1084 0.432 Uiso 1 1 calc R . . . .
C70 C 0.875(3) 1.1589(16) 0.5267(18) 0.136(15) Uani 0.5 1 d D U P D 1
H70 H 0.9526 1.1783 0.5655 0.163 Uiso 0.5 1 calc R . P D 1
Cl7 Cl 0.8042(12) 1.2321(14) 0.5786(8) 0.246(8) Uani 0.5 1 d D U P E 2
Cl8 Cl 0.8439(18) 1.0849(12) 0.5055(15) 0.295(13) Uani 0.5 1 d D U P E 2
C69 C 0.768(3) 1.1640(15) 0.4838(13) 0.094(8) Uani 0.5 1 d D U P E 2
H69 H 0.6867 1.1334 0.4491 0.113 Uiso 0.5 1 calc R . P E 2
Cl12 Cl 0.869(3) 1.2574(12) 0.4561(15) 0.213(9) Uani 0.5 1 d D U P E 2
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'
Cl Cl 0.1484 0.1585 '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'
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
C12 C11 C14 118.2(9) . .
C12 C11 C10 117.9(8) . .
C10 C11 C14 123.9(8) . .
C13 C8 N3 115.3(8) . .
C9 C8 C13 120.5(8) . .
C9 C8 N3 124.1(9) . .
C15 C14 C11 123.0(9) . .
C15 C14 C28 122.7(8) . .
C28 C14 C11 114.4(8) . .
C8 C13 H13 120.8 . .
C8 C13 C12 118.5(9) . .
C12 C13 H13 120.8 . .
C11 C12 C13 122.4(9) . .
C11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C8 C9 H9 120.1 . .
C8 C9 C10 119.8(9) . .
C10 C9 H9 120.1 . .
C14 C15 C22 118.8(9) . .
C14 C15 C16 127.6(8) . .
C16 C15 C22 113.6(7) . .
C11 C10 C9 121.0(8) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C25 C26 C27 119.9(11) . .
C26 C27 H27 121.2 . .
C22 C27 C26 117.5(10) . .
C22 C27 H27 121.2 . .
C27 C22 C15 117.0(8) . .
C23 C22 C15 122.9(9) . .
C23 C22 C27 120.1(9) . .
C22 C23 H23 119.0 . .
C24 C23 C22 121.9(11) . .
C24 C23 H23 119.0 . .
C23 C24 H24 120.3 . .
C25 C24 C23 119.3(11) . .
C25 C24 H24 120.3 . .
C26 C25 H25 119.5 . .
C24 C25 C26 120.9(11) . .
C24 C25 H25 119.5 . .
C28 C33 H33 118.6 . .
C28 C33 C32 122.8(14) . .
C32 C33 H33 118.6 . .
C33 C28 C14 122.5(11) . .
C33 C28 C29 118.6(11) . .
C29 C28 C14 118.9(11) . .
C28 C29 H29 120.6 . .
C30 C29 C28 118.7(13) . .
C30 C29 H29 120.6 . .
C29 C30 H30 119.6 . .
C31 C30 C29 120.8(15) . .
C31 C30 H30 119.6 . .
C30 C31 H31 119.9 . .
C32 C31 C30 120.2(15) . .
C32 C31 H31 119.9 . .
C33 C32 H32 120.7 . .
C31 C32 C33 118.6(14) . .
C31 C32 H32 120.7 . .
C43 C42 C40 118.5(9) . .
C47 C42 C40 121.9(10) . .
C47 C42 C43 119.3(10) . .
C53 C48 C41 119.8(10) . .
C49 C48 C53 114.9(9) . .
C49 C48 C41 125.0(9) . .
C48 C53 H53 119.3 . .
C52 C53 C48 121.4(10) . .
C52 C53 H53 119.3 . .
C53 C52 H52 119.3 . .
C51 C52 C53 121.4(10) . .
C51 C52 H52 119.3 . .
C52 C51 H51 120.3 . .
C52 C51 C50 119.3(11) . .
C50 C51 H51 120.3 . .
C51 C50 H50 120.2 . .
C49 C50 C51 119.7(11) . .
C49 C50 H50 120.2 . .
C48 C49 H49 118.4 . .
C50 C49 C48 123.1(10) . .
C50 C49 H49 118.4 . .
C41 C40 C42 123.3(10) . .
C41 C40 C37 124.2(10) . .
C37 C40 C42 112.5(8) . .
C42 C43 H43 120.6 . .
C44 C43 C42 118.7(11) . .
C44 C43 H43 120.6 . .
C48 C41 C54 117.7(9) . .
C40 C41 C48 124.3(11) . .
C40 C41 C54 118.0(10) . .
C42 C47 H47 119.6 . .
C46 C47 C42 120.8(13) . .
C46 C47 H47 119.6 . .
C47 C46 H46 117.4 . .
C47 C46 C45 125.2(14) . .
C45 C46 H46 117.4 . .
C54 C55 H55 118.9 . .
C56 C55 H55 118.9 . .
C56 C55 C54 122.3(12) . .
C55 C54 C41 123.4(10) . .
C55 C54 C59 120.0(11) . .
C59 C54 C41 116.5(10) . .
C54 C59 H59 121.0 . .
C58 C59 C54 118.1(11) . .
C58 C59 H59 121.0 . .
C59 C58 H58 120.2 . .
C59 C58 C57 119.7(13) . .
C57 C58 H58 120.2 . .
C58 C57 H57 119.5 . .
C56 C57 C58 120.9(13) . .
C56 C57 H57 119.5 . .
C55 C56 C57 119.0(13) . .
C55 C56 H56 120.5 . .
C57 C56 H56 120.5 . .
C36 C37 C40 117.5(8) . .
C38 C37 C40 125.0(8) . .
C38 C37 C36 117.2(8) . .
C37 C36 H36 118.9 . .
C35 C36 C37 122.1(8) . .
C35 C36 H36 118.9 . .
C36 C35 H35 119.9 . .
C36 C35 C34 120.2(8) . .
C34 C35 H35 119.9 . .
C35 C34 N2 123.2(7) . .
C39 C34 C35 118.7(9) . .
C39 C34 N2 118.0(8) . .
C34 C39 H39 120.1 . .
C38 C39 C34 119.7(8) . .
C38 C39 H39 120.1 . .
C37 C38 H38 119.1 . .
C39 C38 C37 121.8(8) . .
C39 C38 H38 119.1 . .
C34 N2 H2 117.3 . .
C6 N2 C34 125.3(7) . .
C6 N2 H2 117.3 . .
C8 N3 H3 116.0 . .
C7 N3 C8 128.1(8) . .
C7 N3 H3 116.0 . .
N2 C6 C7 119.0(8) . .
N2 C6 C2 121.2(7) . .
C2 C6 C7 119.8(7) . .
N3 C7 C6 123.2(7) . .
N3 C7 C4 118.6(8) . 2_766
C6 C7 C4 118.0(8) . 2_766
C3 C3 C4 121.3(9) 2_766 .
C3 C3 C2 118.6(10) 2_766 .
C4 C3 C2 119.9(7) . .
C3 C4 C7 119.6(8) . 2_766
C3 C4 C5 120.6(7) . .
C5 C4 C7 119.8(8) . 2_766
O1 C5 C4 125.3(8) . .
O1 C5 N1 116.1(8) . .
N1 C5 C4 118.5(9) . .
C5 N1 C60 117.7(8) . .
C1 N1 C5 122.3(8) . .
C1 N1 C60 119.9(7) . .
C46 C45 H45 122.0 . .
C46 C45 C44 116.0(12) . .
C44 C45 H45 122.0 . .
C43 C44 C45 119.9(12) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
N1 C1 C2 119.8(8) . .
O2 C1 N1 117.6(8) . .
O2 C1 C2 122.6(8) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C18 C17 C16 120.4(10) . .
C17 C16 C15 122.6(9) . .
C21 C16 C15 119.9(8) . .
C21 C16 C17 117.5(9) . .
C16 C21 H21 118.8 . .
C16 C21 C20 122.5(9) . .
C20 C21 H21 118.8 . .
C21 C20 H20 120.0 . .
C21 C20 C19 119.9(10) . .
C19 C20 H20 120.0 . .
C20 C19 H19 121.3 . .
C18 C19 C20 117.4(11) . .
C18 C19 H19 121.3 . .
C17 C18 H18 118.9 . .
C19 C18 C17 122.2(10) . .
C19 C18 H18 118.9 . .
Cl3 C68 H68 107.8 . .
Cl3 C68 Cl1 108.9(7) . .
Cl2 C68 Cl3 114.4(9) . .
Cl2 C68 H68 107.8 . .
Cl2 C68 Cl1 110.0(8) . .
Cl1 C68 H68 107.8 . .
N1 C60 H60A 109.7 . .
N1 C60 H60B 109.7 . .
N1 C60 C61 110.0(7) . .
H60A C60 H60B 108.2 . .
C61 C60 H60A 109.7 . .
C61 C60 H60B 109.7 . .
H62A C62 H62B 105.8 . .
C61 C62 H62A 105.0 . .
C61 C62 H62B 105.0 . .
C63 C62 H62A 105.0 . .
C63 C62 H62B 105.0 . .
C63 C62 C61 129.3(16) . .
H64A C64 H64B 107.1 . .
C65 C64 H64A 107.6 . .
C65 C64 H64B 107.6 . .
C65 C64 C63 119(3) . .
C63 C64 H64A 107.6 . .
C63 C64 H64B 107.6 . .
C64 C65 H65A 109.8 . .
C64 C65 H65B 109.8 . .
C64 C65 C66 109(3) . .
H65A C65 H65B 108.3 . .
C66 C65 H65A 109.8 . .
C66 C65 H65B 109.8 . .
C60 C61 H61A 110.1 . .
C60 C61 H61B 110.1 . .
C62 C61 C60 107.9(10) . .
C62 C61 H61A 110.1 . .
C62 C61 H61B 110.1 . .
H61A C61 H61B 108.4 . .
C65 C66 H66A 107.5 . .
C65 C66 H66B 107.5 . .
H66A C66 H66B 107.0 . .
C67 C66 C65 119(2) . .
C67 C66 H66A 107.5 . .
C67 C66 H66B 107.5 . .
C62 C63 C64 118.5(18) . .
C62 C63 H63A 107.7 . .
C62 C63 H63B 107.7 . .
C64 C63 H63A 107.7 . .
C64 C63 H63B 107.7 . .
H63A C63 H63B 107.1 . .
Cl5 C72 Cl4 107.7(8) . .
Cl5 C72 Cl6 107.4(9) . .
Cl5 C72 H72 112.3 . .
Cl4 C72 Cl6 104.6(8) . .
Cl4 C72 H72 112.3 . .
Cl6 C72 H72 112.3 . .
Cl5 C71 Cl4 116.6(10) . .
Cl5 C71 Cl6 117.1(9) . .
Cl5 C71 H71 102.4 . .
Cl4 C71 H71 102.4 . .
Cl6 C71 Cl4 112.8(9) . .
Cl6 C71 H71 102.4 . .
C6 C2 C3 120.4(7) . .
C6 C2 C1 120.8(8) . .
C3 C2 C1 118.6(8) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67B 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
Cl11 C70 Cl10 105.9(15) . .
Cl11 C70 Cl9 93.5(15) . .
Cl11 C70 H70 117.4 . .
Cl10 C70 H70 117.4 . .
Cl9 C70 Cl10 101.7(19) . .
Cl9 C70 H70 117.4 . .
Cl7 C69 H69 118.8 . .
Cl8 C69 Cl7 100.0(15) . .
Cl8 C69 H69 118.8 . .
Cl12 C69 Cl7 97.6(14) . .
Cl12 C69 Cl8 98.7(16) . .
Cl12 C69 H69 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C14 1.521(12) .
C11 C12 1.372(12) .
C11 C10 1.382(12) .
C8 C13 1.383(12) .
C8 C9 1.369(11) .
C8 N3 1.422(10) .
C14 C15 1.328(12) .
C14 C28 1.495(14) .
C13 H13 0.9500 .
C13 C12 1.390(11) .
C12 H12 0.9500 .
C9 H9 0.9500 .
C9 C10 1.393(11) .
C15 C22 1.531(12) .
C15 C16 1.484(12) .
C10 H10 0.9500 .
C26 H26 0.9500 .
C26 C27 1.405(14) .
C26 C25 1.388(16) .
C27 H27 0.9500 .
C27 C22 1.396(13) .
C22 C23 1.366(12) .
C23 H23 0.9500 .
C23 C24 1.358(14) .
C24 H24 0.9500 .
C24 C25 1.350(17) .
C25 H25 0.9500 .
C33 H33 0.9500 .
C33 C28 1.350(15) .
C33 C32 1.366(16) .
C28 C29 1.390(14) .
C29 H29 0.9500 .
C29 C30 1.377(16) .
C30 H30 0.9500 .
C30 C31 1.37(2) .
C31 H31 0.9500 .
C31 C32 1.36(2) .
C32 H32 0.9500 .
C42 C40 1.513(13) .
C42 C43 1.417(13) .
C42 C47 1.342(13) .
C48 C53 1.419(13) .
C48 C49 1.395(12) .
C48 C41 1.454(13) .
C53 H53 0.9500 .
C53 C52 1.359(14) .
C52 H52 0.9500 .
C52 C51 1.348(14) .
C51 H51 0.9500 .
C51 C50 1.386(15) .
C50 H50 0.9500 .
C50 C49 1.354(13) .
C49 H49 0.9500 .
C40 C41 1.323(13) .
C40 C37 1.512(13) .
C43 H43 0.9500 .
C43 C44 1.383(15) .
C41 C54 1.539(14) .
C47 H47 0.9500 .
C47 C46 1.310(16) .
C46 H46 0.9500 .
C46 C45 1.352(18) .
C55 H55 0.9500 .
C55 C54 1.335(14) .
C55 C56 1.329(16) .
C54 C59 1.395(13) .
C59 H59 0.9500 .
C59 C58 1.353(16) .
C58 H58 0.9500 .
C58 C57 1.383(18) .
C57 H57 0.9500 .
C57 C56 1.343(18) .
C56 H56 0.9500 .
C37 C36 1.392(11) .
C37 C38 1.383(11) .
C36 H36 0.9500 .
C36 C35 1.347(11) .
C35 H35 0.9500 .
C35 C34 1.401(11) .
C34 C39 1.387(11) .
C34 N2 1.414(10) .
C39 H39 0.9500 .
C39 C38 1.376(12) .
C38 H38 0.9500 .
N2 H2 0.8800 .
N2 C6 1.374(10) .
N3 H3 0.8800 .
N3 C7 1.370(10) .
C6 C7 1.419(11) .
C6 C2 1.386(11) .
C7 C4 1.434(11) 2_766
O1 C5 1.224(9) .
C3 C3 1.396(15) 2_766
C3 C4 1.398(11) .
C3 C2 1.435(11) .
C4 C7 1.434(11) 2_766
C4 C5 1.434(11) .
C5 N1 1.403(10) .
N1 C1 1.374(10) .
N1 C60 1.470(10) .
C45 H45 0.9500 .
C45 C44 1.427(18) .
C44 H44 0.9500 .
O2 C1 1.250(9) .
C1 C2 1.443(11) .
C17 H17 0.9500 .
C17 C16 1.401(12) .
C17 C18 1.368(13) .
C16 C21 1.339(12) .
C21 H21 0.9500 .
C21 C20 1.386(13) .
C20 H20 0.9500 .
C20 C19 1.394(13) .
C19 H19 0.9500 .
C19 C18 1.359(14) .
C18 H18 0.9500 .
Cl5 C72 1.776(14) .
Cl5 C71 1.675(13) .
Cl4 C72 1.800(12) .
Cl4 C71 1.717(13) .
Cl6 C72 1.814(13) .
Cl6 C71 1.716(13) .
Cl3 C68 1.701(14) .
Cl2 C68 1.699(12) .
C68 H68 1.0000 .
C68 Cl1 1.721(15) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C60 C61 1.513(13) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C62 C61 1.502(14) .
C62 C63 1.387(16) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C64 C65 1.41(2) .
C64 C63 1.485(18) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 C66 1.457(18) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C66 C67 1.308(16) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C72 H72 1.0000 .
C71 H71 1.0000 .
Cl11 C70 1.79(2) .
Cl10 C70 1.80(2) .
Cl9 C70 1.79(2) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C70 H70 1.0000 .
Cl7 C69 1.80(2) .
Cl8 C69 1.79(2) .
C69 H69 1.0000 .
C69 Cl12 1.79(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
C11 C14 C15 C22 179.1(8) . .
C11 C14 C15 C16 -1.0(15) . .
C11 C14 C28 C33 120.0(10) . .
C11 C14 C28 C29 -61.7(11) . .
C8 C13 C12 C11 -0.8(13) . .
C8 C9 C10 C11 1.9(12) . .
C8 N3 C7 C6 35.1(11) . .
C8 N3 C7 C4 -150.2(7) . 2_766
C14 C11 C12 C13 178.1(8) . .
C14 C11 C10 C9 -178.5(8) . .
C14 C15 C22 C27 122.1(10) . .
C14 C15 C22 C23 -56.2(14) . .
C14 C15 C16 C17 -50.4(14) . .
C14 C15 C16 C21 131.6(10) . .
C14 C28 C29 C30 -178.5(9) . .
C13 C8 C9 C10 -1.8(12) . .
C13 C8 N3 C7 -160.9(7) . .
C12 C11 C14 C15 132.0(10) . .
C12 C11 C14 C28 -48.4(12) . .
C12 C11 C10 C9 -1.5(12) . .
C9 C8 C13 C12 1.2(12) . .
C9 C8 N3 C7 22.9(12) . .
C15 C14 C28 C33 -60.4(14) . .
C15 C14 C28 C29 117.9(10) . .
C15 C22 C23 C24 179.1(10) . .
C15 C16 C21 C20 179.1(9) . .
C10 C11 C14 C15 -51.0(13) . .
C10 C11 C14 C28 128.6(10) . .
C10 C11 C12 C13 0.9(13) . .
C26 C27 C22 C15 -176.7(9) . .
C26 C27 C22 C23 1.6(15) . .
C27 C26 C25 C24 -4.1(18) . .
C27 C22 C23 C24 0.9(17) . .
C22 C15 C16 C17 129.5(9) . .
C22 C15 C16 C21 -48.6(12) . .
C22 C23 C24 C25 -5.0(18) . .
C23 C24 C25 C26 6.5(19) . .
C25 C26 C27 C22 -0.1(16) . .
C33 C28 C29 C30 -0.2(14) . .
C28 C14 C15 C22 -0.5(14) . .
C28 C14 C15 C16 179.3(10) . .
C28 C33 C32 C31 -3.0(18) . .
C28 C29 C30 C31 2.6(17) . .
C29 C30 C31 C32 -5(2) . .
C30 C31 C32 C33 5(2) . .
C32 C33 C28 C14 178.7(9) . .
C32 C33 C28 C29 0.4(16) . .
C42 C40 C41 C48 169.9(8) . .
C42 C40 C41 C54 -8.4(12) . .
C42 C40 C37 C36 -46.6(10) . .
C42 C40 C37 C38 127.2(9) . .
C42 C43 C44 C45 1.8(17) . .
C42 C47 C46 C45 2(2) . .
C48 C53 C52 C51 0.8(16) . .
C48 C41 C54 C55 123.7(11) . .
C48 C41 C54 C59 -52.4(12) . .
C53 C48 C49 C50 0.6(13) . .
C53 C48 C41 C40 148.8(9) . .
C53 C48 C41 C54 -32.9(12) . .
C53 C52 C51 C50 -2.6(17) . .
C52 C51 C50 C49 3.4(16) . .
C51 C50 C49 C48 -2.4(16) . .
C49 C48 C53 C52 0.3(13) . .
C49 C48 C41 C40 -37.8(13) . .
C49 C48 C41 C54 140.5(9) . .
C40 C42 C43 C44 172.5(9) . .
C40 C42 C47 C46 -174.0(10) . .
C40 C41 C54 C55 -57.9(13) . .
C40 C41 C54 C59 126.1(10) . .
C40 C37 C36 C35 176.4(8) . .
C40 C37 C38 C39 -173.0(8) . .
C43 C42 C40 C41 134.7(9) . .
C43 C42 C40 C37 -46.6(11) . .
C43 C42 C47 C46 -0.7(16) . .
C41 C48 C53 C52 174.3(9) . .
C41 C48 C49 C50 -173.1(9) . .
C41 C40 C37 C36 132.1(9) . .
C41 C40 C37 C38 -54.2(13) . .
C41 C54 C59 C58 179.3(10) . .
C47 C42 C40 C41 -51.9(13) . .
C47 C42 C40 C37 126.8(9) . .
C47 C42 C43 C44 -1.0(15) . .
C47 C46 C45 C44 -1(2) . .
C46 C45 C44 C43 -1.0(19) . .
C55 C54 C59 C58 3.1(16) . .
C54 C55 C56 C57 2.5(18) . .
C54 C59 C58 C57 -1.8(17) . .
C59 C58 C57 C56 0.8(19) . .
C58 C57 C56 C55 -1.1(19) . .
C56 C55 C54 C41 -179.5(10) . .
C56 C55 C54 C59 -3.5(17) . .
C37 C40 C41 C48 -8.6(13) . .
C37 C40 C41 C54 173.1(8) . .
C37 C36 C35 C34 -4.4(13) . .
C36 C37 C38 C39 0.8(13) . .
C36 C35 C34 C39 3.6(12) . .
C36 C35 C34 N2 -179.2(7) . .
C35 C34 C39 C38 -0.7(13) . .
C35 C34 N2 C6 11.5(12) . .
C34 C39 C38 C37 -1.5(13) . .
C34 N2 C6 C7 46.1(10) . .
C34 N2 C6 C2 -135.3(8) . .
C39 C34 N2 C6 -171.3(8) . .
C38 C37 C36 C35 2.2(13) . .
N2 C34 C39 C38 -178.0(7) . .
N2 C6 C7 N3 12.1(11) . .
N2 C6 C7 C4 -162.6(7) . 2_766
N2 C6 C2 C3 168.7(7) . .
N2 C6 C2 C1 -5.7(11) . .
N3 C8 C13 C12 -175.1(7) . .
N3 C8 C9 C10 174.2(7) . .
C7 C6 C2 C3 -12.7(11) . .
C7 C6 C2 C1 173.0(7) . .
C7 C4 C5 O1 7.9(12) 2_766 .
C7 C4 C5 N1 -174.4(7) 2_766 .
O1 C5 N1 C1 179.7(7) . .
O1 C5 N1 C60 -1.8(11) . .
C3 C3 C4 C7 -1.3(13) 2_766 2_766
C3 C3 C4 C5 -177.9(8) 2_766 .
C3 C3 C2 C6 0.6(12) 2_766 .
C3 C3 C2 C1 175.1(8) 2_766 .
C3 C4 C5 O1 -175.6(8) . .
C3 C4 C5 N1 2.1(11) . .
C4 C3 C2 C6 -174.4(7) . .
C4 C3 C2 C1 0.1(10) . .
C4 C5 N1 C1 1.8(11) . .
C4 C5 N1 C60 -179.8(7) . .
C5 N1 C1 O2 176.8(7) . .
C5 N1 C1 C2 -4.8(11) . .
C5 N1 C60 C61 -86.9(10) . .
N1 C1 C2 C6 178.2(7) . .
N1 C1 C2 C3 3.8(10) . .
N1 C60 C61 C62 -178.4(11) . .
O2 C1 C2 C6 -3.4(11) . .
O2 C1 C2 C3 -177.9(7) . .
C1 N1 C60 C61 91.5(9) . .
C17 C16 C21 C20 0.9(14) . .
C16 C15 C22 C27 -57.8(12) . .
C16 C15 C22 C23 124.0(10) . .
C16 C17 C18 C19 -0.6(15) . .
C16 C21 C20 C19 -2.7(15) . .
C21 C20 C19 C18 2.7(14) . .
C20 C19 C18 C17 -1.1(15) . .
C18 C17 C16 C15 -177.4(9) . .
C18 C17 C16 C21 0.7(13) . .
C60 N1 C1 O2 -1.6(11) . .
C60 N1 C1 C2 176.8(7) . .
C64 C65 C66 C67 -116(3) . .
C65 C64 C63 C62 -82(4) . .
C61 C62 C63 C64 -175(2) . .
C63 C62 C61 C60 -155(2) . .
C63 C64 C65 C66 -165(2) . .
C72 Cl5 C71 Cl4 68.5(17) . .
C72 Cl5 C71 Cl6 -69.4(17) . .
C72 Cl4 C71 Cl5 -68.9(16) . .
C72 Cl4 C71 Cl6 70.8(16) . .
C72 Cl6 C71 Cl5 69.3(16) . .
C72 Cl6 C71 Cl4 -70.3(16) . .
C71 Cl5 C72 Cl4 -56.4(10) . .
C71 Cl5 C72 Cl6 55.7(11) . .
C71 Cl4 C72 Cl5 55.7(10) . .
C71 Cl4 C72 Cl6 -58.3(11) . .
C71 Cl6 C72 Cl5 -55.4(10) . .
C71 Cl6 C72 Cl4 58.8(10) . .
C2 C6 C7 N3 -166.5(7) . .
C2 C6 C7 C4 18.8(10) . 2_766
C2 C3 C4 C7 173.6(7) . 2_766
C2 C3 C4 C5 -3.0(11) . .
