#------------------------------------------------------------------------------
#$Date: 2017-11-28 10:10:42 +0200 (Tue, 28 Nov 2017) $
#$Revision: 203684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548251.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_1548251
loop_
_publ_author_name
'Hiroki Yokoi'
'Yuya Hiraoka'
'Satoru Hiroto'
'Daisuke Sakamaki'
'Shu Seki'
'Hiroshi Shinokubo'
_publ_section_title
;
 Nitrogen-embedded buckybowl and its assembly with C60
;
_journal_name_full               'Nature Communications'
_journal_page_first              8215
_journal_paper_doi               10.1038/ncomms9215
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C112.5 H47 Cl N O0'
_chemical_formula_weight         1447.96
_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
_cell_angle_alpha                98.297(17)
_cell_angle_beta                 101.322(14)
_cell_angle_gamma                97.33(2)
_cell_formula_units_Z            2
_cell_length_a                   13.462(14)
_cell_length_b                   14.743(15)
_cell_length_c                   18.096(19)
_cell_measurement_reflns_used    7819
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.00
_cell_volume                     3439(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1760
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21836
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1076
_refine_ls_number_reflns         11796
_refine_ls_number_restraints     1070
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.2881
_refine_ls_R_factor_gt           0.1987
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4846
_refine_ls_wR_factor_ref         0.5325
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4562
_reflns_number_total             11796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms9215-s5.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C112.50 H47 Cl N O0'
_cod_database_code               1548251
_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.
;
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2014-3
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
C1 C 0.1977(8) 0.0425(9) 0.2671(8) 0.092(3) Uani 1 1 d D U . . .
C2 C -0.2973(10) 0.0592(11) 0.1904(9) 0.118(5) Uani 1 1 d D U . . .
C3 C -0.2748(8) 0.1722(9) 0.3013(9) 0.105(4) Uani 1 1 d D U . . .
C4 C 0.1742(10) 0.2629(11) 0.2029(10) 0.126(5) Uani 1 1 d D U . . .
C5 C -0.1079(15) 0.0711(13) 0.4235(10) 0.167(6) Uani 1 1 d D U . . .
C6 C 0.1350(10) 0.2744(11) 0.4260(9) 0.119(5) Uani 1 1 d D U . . .
C7 C -0.1831(10) 0.3175(9) 0.2808(9) 0.119(4) Uani 1 1 d D U . . .
C8 C 0.2082(9) 0.1018(9) 0.2209(8) 0.102(4) Uani 1 1 d D U . . .
C9 C -0.2073(12) 0.1872(12) 0.3771(8) 0.132(5) Uani 1 1 d D U . . .
C10 C -0.2640(8) 0.2368(9) 0.2509(8) 0.096(4) Uani 1 1 d D U . . .
C11 C 0.1383(10) 0.3551(8) 0.3180(10) 0.125(5) Uani 1 1 d D U . . .
C12 C 0.2222(9) 0.2011(9) 0.2490(11) 0.128(5) Uani 1 1 d D U . . .
C13 C 0.1351(9) 0.3333(9) 0.2358(9) 0.109(4) Uani 1 1 d D U . . .
C15 C -0.0383(16) 0.1134(14) 0.0644(8) 0.162(7) Uani 1 1 d D U . . .
C16 C 0.0378(12) 0.3826(9) 0.3210(11) 0.148(6) Uani 1 1 d D U . . .
C17 C -0.2925(8) 0.0737(9) 0.2651(9) 0.109(4) Uani 1 1 d D U . . .
C18 C -0.2109(12) 0.0976(13) 0.0858(8) 0.133(5) Uani 1 1 d D U . . .
C19 C -0.2385(10) 0.0188(9) 0.3177(9) 0.109(4) Uani 1 1 d D U . . .
C20 C -0.2042(10) 0.0011(11) 0.0959(8) 0.127(5) Uani 1 1 d D U . . .
C21 C -0.2059(9) -0.0729(8) 0.2048(8) 0.113(5) Uani 1 1 d D U . . .
C22 C -0.2010(9) -0.0536(8) 0.2874(8) 0.106(4) Uani 1 1 d D U . . .
C23 C 0.2325(8) 0.2232(11) 0.3325(12) 0.123(5) Uani 1 1 d . U . . .
C24 C -0.2520(10) -0.0200(9) 0.1593(9) 0.128(5) Uani 1 1 d D U . . .
C25 C -0.1945(13) 0.0899(12) 0.3868(9) 0.156(6) Uani 1 1 d D U . . .
C26 C 0.1419(13) 0.0953(14) 0.1454(9) 0.142(6) Uani 1 1 d D U . . .
C27 C -0.1150(12) -0.0286(11) 0.0932(9) 0.163(7) Uani 1 1 d D U . . .
C28 C 0.0536(9) -0.0533(11) 0.1645(12) 0.147(6) Uani 1 1 d D U . . .
C29 C -0.0033(14) 0.2846(11) 0.1264(9) 0.140(6) Uani 1 1 d D U . . .
C30 C -0.1233(10) 0.3300(11) 0.3506(10) 0.149(6) Uani 1 1 d D U . . .
C31 C -0.1073(10) -0.1029(8) 0.1998(9) 0.142(6) Uani 1 1 d D U . . .
C32 C -0.1132(13) 0.2479(13) 0.1043(10) 0.158(6) Uani 1 1 d D U . . .
C33 C 0.0477(11) 0.3052(11) 0.4311(9) 0.147(6) Uani 1 1 d D U . . .
C34 C -0.1755(12) 0.2739(12) 0.1492(10) 0.146(6) Uani 1 1 d D U . . .
C35 C 0.0341(10) 0.3441(10) 0.1923(9) 0.122(5) Uani 1 1 d D U . . .
C36 C -0.0340(14) 0.1581(13) 0.4557(10) 0.159(7) Uani 1 1 d D U . . .
C37 C -0.2755(12) 0.1272(13) 0.1400(10) 0.162(6) Uani 1 1 d D U . . .
C38 C -0.0268(12) 0.0291(14) 0.0789(9) 0.165(7) Uani 1 1 d D U . . .
C39 C -0.0386(13) 0.2441(13) 0.4454(9) 0.161(7) Uani 1 1 d D U . . .
C40 C 0.0748(12) 0.0198(15) 0.1212(10) 0.163(7) Uani 1 1 d D U . . .
C41 C 0.0335(16) 0.1993(13) 0.1002(11) 0.196(8) Uani 1 1 d D U . . .
C42 C -0.0314(10) 0.3747(8) 0.2447(10) 0.134(5) Uani 1 1 d D U . . .
C43 C -0.1336(14) 0.1493(14) 0.0692(9) 0.154(6) Uani 1 1 d D U . . .
C44 C 0.1838(12) 0.2993(10) 0.3594(12) 0.140(5) Uani 1 1 d D U . . .
C45 C -0.1312(11) 0.3410(11) 0.2201(11) 0.154(6) Uani 1 1 d D U . . .
C46 C -0.0575(10) -0.0813(11) 0.1438(9) 0.202(8) Uani 1 1 d D U . . .
C47 C -0.0126(12) 0.3564(12) 0.3810(12) 0.195(8) Uani 1 1 d D U . . .
C48 C 0.1252(15) 0.1914(13) 0.1354(11) 0.168(7) Uani 1 1 d D U . . .
C49 C 0.1193(10) -0.0397(8) 0.2444(11) 0.126(5) Uani 1 1 d D U . . .
C50 C 0.1072(11) -0.0014(11) 0.3720(9) 0.136(5) Uani 1 1 d D U . . .
C51 C 0.0619(10) -0.0660(10) 0.3004(10) 0.144(5) Uani 1 1 d D U . . .
C52 C -0.0363(10) -0.0980(8) 0.2750(9) 0.131(5) Uani 1 1 d D U . . .
C53 C -0.1011(9) -0.0693(9) 0.3279(9) 0.112(5) Uani 1 1 d D U . . .
C54 C -0.0634(11) -0.0092(11) 0.3932(9) 0.127(5) Uani 1 1 d D U . . .
C55 C 0.0472(11) 0.0280(11) 0.4178(9) 0.137(6) Uani 1 1 d D U . . .
C56 C 0.1875(11) 0.0534(12) 0.3462(8) 0.163(6) Uani 1 1 d D U . . .
C57 C 0.2084(11) 0.1377(11) 0.3800(12) 0.151(6) Uani 1 1 d D U . . .
C58 C 0.1440(10) 0.1816(11) 0.4414(8) 0.105(4) Uani 1 1 d D U . . .
C59 C 0.0640(12) 0.1273(12) 0.4523(8) 0.134(5) Uani 1 1 d D U . . .
C60 C 0.4477(6) 0.1449(5) 0.4531(5) 0.046(2) Uani 1 1 d . U . . .
C61 C 0.4337(6) 0.0570(5) 0.4047(5) 0.0440(19) Uani 1 1 d . U . . .
C62 C 0.3905(6) -0.0194(6) 0.4327(5) 0.052(2) Uani 1 1 d . U . . .
H37 H 0.3833 -0.0802 0.4044 0.063 Uiso 1 1 calc R U . . .
C63 C 0.3581(6) -0.0067(6) 0.5017(5) 0.052(2) Uani 1 1 d . U . . .
H38 H 0.3315 -0.0592 0.5208 0.062 Uiso 1 1 calc R U . . .
C64 C 0.3644(7) 0.0820(6) 0.5426(6) 0.059(2) Uani 1 1 d . U . . .
H39 H 0.3390 0.0880 0.5881 0.071 Uiso 1 1 calc R U . . .
C65 C 0.4062(6) 0.1631(6) 0.5203(5) 0.049(2) Uani 1 1 d . U . . .
C66 C 0.4156(6) 0.3310(5) 0.5112(5) 0.0446(19) Uani 1 1 d . U . . .
C67 C 0.3918(6) 0.2590(6) 0.5532(5) 0.052(2) Uani 1 1 d . U . . .
C68 C 0.3408(7) 0.2812(6) 0.6109(5) 0.053(2) Uani 1 1 d . U . . .
H40 H 0.3268 0.2368 0.6423 0.063 Uiso 1 1 calc R U . . .
C69 C 0.3087(6) 0.3697(5) 0.6241(5) 0.050(2) Uani 1 1 d . U . . .
C70 C 0.3224(6) 0.4337(5) 0.5739(5) 0.049(2) Uani 1 1 d . U . . .
H41 H 0.2967 0.4906 0.5812 0.058 Uiso 1 1 calc R U . . .
C71 C 0.3721(6) 0.4156(6) 0.5147(5) 0.050(2) Uani 1 1 d . U . . .
C72 C 0.4198(6) 0.4398(6) 0.3895(5) 0.053(2) Uani 1 1 d . U . . .
C73 C 0.3961(6) 0.4630(5) 0.3140(5) 0.051(2) Uani 1 1 d . U . . .
C74 C 0.3399(6) 0.5377(6) 0.3085(5) 0.052(2) Uani 1 1 d . U . . .
H42 H 0.3270 0.5602 0.2615 0.062 Uiso 1 1 calc R U . . .
C75 C 0.3027(7) 0.5795(6) 0.3697(6) 0.058(2) Uani 1 1 d . U . . .
C76 C 0.3156(7) 0.5444(6) 0.4383(5) 0.057(2) Uani 1 1 d . U . . .
H43 H 0.2850 0.5699 0.4779 0.069 Uiso 1 1 calc R U . . .
C77 C 0.3739(6) 0.4712(5) 0.4500(5) 0.048(2) Uani 1 1 d . U . . .
C78 C 0.4613(6) 0.3183(6) 0.2578(5) 0.050(2) Uani 1 1 d . U . . .
C79 C 0.4507(6) 0.2412(6) 0.1977(6) 0.052(2) Uani 1 1 d . U . . .
C80 C 0.4150(7) 0.2560(6) 0.1218(6) 0.056(2) Uani 1 1 d . U . . .
H44 H 0.4136 0.2081 0.0802 0.067 Uiso 1 1 calc R U . . .
C81 C 0.3818(7) 0.3391(6) 0.1063(6) 0.057(2) Uani 1 1 d . U . . .
C82 C 0.3811(7) 0.4082(6) 0.1688(6) 0.059(2) Uani 1 1 d . U . . .
H45 H 0.3552 0.4629 0.1578 0.071 Uiso 1 1 calc R U . . .
C83 C 0.4166(6) 0.4020(5) 0.2473(5) 0.050(2) Uani 1 1 d . U . . .
C84 C 0.4782(6) 0.1371(6) 0.2993(5) 0.0446(19) Uani 1 1 d . U . . .
C85 C 0.4627(6) 0.1483(6) 0.2189(5) 0.055(2) Uani 1 1 d . U . . .
C86 C 0.4435(6) 0.0613(6) 0.1692(6) 0.057(2) Uani 1 1 d . U . . .
H46 H 0.4359 0.0624 0.1160 0.069 Uiso 1 1 calc R U . . .
C87 C 0.4348(6) -0.0250(6) 0.1910(5) 0.052(2) Uani 1 1 d . U . . .
C88 C 0.4364(6) -0.0265(6) 0.2703(5) 0.052(2) Uani 1 1 d . U . . .
H47 H 0.4244 -0.0850 0.2858 0.063 Uiso 1 1 calc R U . . .
C89 C 0.4545(6) 0.0536(6) 0.3259(5) 0.053(2) Uani 1 1 d . U . . .
C90 C 0.2569(7) 0.3961(6) 0.6902(5) 0.059(2) Uani 1 1 d . U . . .
C91 C 0.3155(8) 0.4885(6) 0.7412(6) 0.072(3) Uani 1 1 d . U . . .
H1 H 0.3856 0.4805 0.7637 0.108 Uiso 1 1 calc R U . . .
H2 H 0.2800 0.5060 0.7822 0.108 Uiso 1 1 calc R U . . .
H3 H 0.3180 0.5375 0.7100 0.108 Uiso 1 1 calc R U . . .
C92 C 0.2497(10) 0.3220(7) 0.7422(6) 0.081(3) Uani 1 1 d . U . . .
H4 H 0.2072 0.2646 0.7122 0.122 Uiso 1 1 calc R U . . .
H5 H 0.2188 0.3448 0.7845 0.122 Uiso 1 1 calc R U . . .
H6 H 0.3187 0.3096 0.7627 0.122 Uiso 1 1 calc R U . . .
C93 C 0.1428(7) 0.4107(8) 0.6588(7) 0.076(3) Uani 1 1 d . U . . .
H7 H 0.1428 0.4571 0.6251 0.115 Uiso 1 1 calc R U . . .
H8 H 0.1125 0.4323 0.7018 0.115 Uiso 1 1 calc R U . . .
H9 H 0.1023 0.3517 0.6300 0.115 Uiso 1 1 calc R U . . .
C94 C 0.2418(7) 0.6602(6) 0.3603(6) 0.057(2) Uani 1 1 d . U . . .
C95 C 0.2877(14) 0.7255(9) 0.3102(9) 0.133(6) Uani 1 1 d . U . . .
H10 H 0.2456 0.7742 0.3025 0.199 Uiso 1 1 calc R U . . .
H11 H 0.2883 0.6892 0.2605 0.199 Uiso 1 1 calc R U . . .
H12 H 0.3580 0.7539 0.3363 0.199 Uiso 1 1 calc R U . . .
C96 C 0.2484(13) 0.7227(10) 0.4325(7) 0.128(6) Uani 1 1 d . U . . .
H13 H 0.2085 0.6914 0.4640 0.192 Uiso 1 1 calc R U . . .
H14 H 0.2208 0.7790 0.4217 0.192 Uiso 1 1 calc R U . . .
H15 H 0.3204 0.7396 0.4600 0.192 Uiso 1 1 calc R U . . .
C97 C 0.1314(10) 0.6256(10) 0.3153(15) 0.191(10) Uani 1 1 d . U . . .
H16 H 0.0897 0.6026 0.3494 0.287 Uiso 1 1 calc R U . . .
H17 H 0.1308 0.5753 0.2734 0.287 Uiso 1 1 calc R U . . .
H18 H 0.1030 0.6769 0.2943 0.287 Uiso 1 1 calc R U . . .
C98 C 0.3439(9) 0.3533(7) 0.0251(6) 0.070(3) Uani 1 1 d . U . . .
C99 C 0.3289(13) 0.4526(8) 0.0155(7) 0.115(5) Uani 1 1 d . U . . .
H19 H 0.2932 0.4526 -0.0371 0.172 Uiso 1 1 calc R U . . .
H20 H 0.3960 0.4924 0.0266 0.172 Uiso 1 1 calc R U . . .
H21 H 0.2880 0.4761 0.0510 0.172 Uiso 1 1 calc R U . . .
C100 C 0.2517(18) 0.2877(14) -0.0143(10) 0.237(14) Uani 1 1 d . U . . .
H22 H 0.2188 0.3099 -0.0601 0.356 Uiso 1 1 calc R U . . .
H23 H 0.2041 0.2826 0.0200 0.356 Uiso 1 1 calc R U . . .
H24 H 0.2705 0.2267 -0.0293 0.356 Uiso 1 1 calc R U . . .
C101 C 0.4261(17) 0.3346(17) -0.0168(12) 0.199(9) Uani 1 1 d . U . . .
H25 H 0.4025 0.2772 -0.0543 0.298 Uiso 1 1 calc R U . . .
H26 H 0.4879 0.3279 0.0197 0.298 Uiso 1 1 calc R U . . .
H27 H 0.4419 0.3864 -0.0431 0.298 Uiso 1 1 calc R U . . .
C102 C 0.4167(7) -0.1168(6) 0.1338(6) 0.059(2) Uani 1 1 d . U . . .
C103 C 0.4807(8) -0.1879(7) 0.1676(6) 0.072(3) Uani 1 1 d . U . . .
H28 H 0.4685 -0.2453 0.1300 0.108 Uiso 1 1 calc R U . . .
H29 H 0.4601 -0.2015 0.2143 0.108 Uiso 1 1 calc R U . . .
H30 H 0.5538 -0.1616 0.1796 0.108 Uiso 1 1 calc R U . . .
C104 C 0.4461(8) -0.1034(6) 0.0590(5) 0.063(2) Uani 1 1 d . U . . .
H31 H 0.4040 -0.0619 0.0346 0.094 Uiso 1 1 calc R U . . .
H32 H 0.4345 -0.1637 0.0250 0.094 Uiso 1 1 calc R U . . .
H33 H 0.5187 -0.0762 0.0690 0.094 Uiso 1 1 calc R U . . .
C105 C 0.2994(7) -0.1586(7) 0.1198(6) 0.071(3) Uani 1 1 d . U . . .
H34 H 0.2577 -0.1105 0.1083 0.106 Uiso 1 1 calc R U . . .
H35 H 0.2856 -0.1809 0.1658 0.106 Uiso 1 1 calc R U . . .
H36 H 0.2820 -0.2104 0.0766 0.106 Uiso 1 1 calc R U . . .
C106 C 0.4695(6) 0.3119(5) 0.4544(5) 0.050(2) Uani 1 1 d . U . . .
C107 C 0.4763(6) 0.3646(5) 0.3968(5) 0.048(2) Uani 1 1 d . U . . .
C108 C 0.4960(6) 0.3078(6) 0.3326(5) 0.050(2) Uani 1 1 d . U . . .
C109 C 0.5009(6) 0.2193(6) 0.3527(6) 0.051(2) Uani 1 1 d . U . . .
N1 N 0.4890(5) 0.2226(5) 0.4279(4) 0.0502(18) Uani 1 1 d . U . . .
C110 C -0.1368(13) 0.2609(13) 0.4004(9) 0.166(7) Uani 1 1 d D U . . .
C111 C -0.2588(11) 0.2140(13) 0.1700(9) 0.168(7) Uani 1 1 d D U . . .
Cl2 Cl -0.0783(8) 0.5347(7) 0.1185(7) 0.149(4) Uani 0.5 1 d . U P A 2
C113 C -0.0504(13) 0.4982(13) 0.0455(10) 0.070(6) Uani 0.5 1 d D U P . .
Cl1 Cl 0.1100(13) 0.6426(10) 0.0708(8) 0.198(7) Uani 0.5 1 d . U P A 2
C114 C -0.014(2) 0.5762(18) 0.1122(13) 0.128(9) Uani 0.5 1 d D U P A 1
C115 C -0.107(2) 0.4136(15) -0.0104(14) 0.107(8) Uani 0.5 1 d D U P A 1
C116 C 0.034(2) 0.532(2) 0.0077(16) 0.126(10) Uani 0.5 1 d D U P A 2
C117 C 0.074(3) 0.619(3) 0.0828(18) 0.143(12) Uani 0.5 1 d D U P A 1
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'
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
C8 C1 C56 132.6(13) . .
C8 C1 C49 121.1(13) . .
C56 C1 C49 92.5(12) . .
C17 C2 C24 117.0(14) . .
C17 C2 C37 129.3(15) . .
C24 C2 C37 101.7(13) . .
C10 C3 C9 120.7(12) . .
C10 C3 C17 115.1(12) . .
C9 C3 C17 111.0(12) . .
C13 C4 C12 120.1(14) . .
C13 C4 C48 128.7(15) . .
C12 C4 C48 96.6(15) . .
C25 C5 C54 121.2(17) . .
C25 C5 C36 110.3(16) . .
C54 C5 C36 115.6(15) . .
C33 C6 C58 117.5(17) . .
C33 C6 C44 116.4(16) . .
C58 C6 C44 113.9(12) . .
C30 C7 C10 122.4(13) . .
C30 C7 C45 115.7(14) . .
C10 C7 C45 110.3(13) . .
C1 C8 C12 120.4(13) . .
C1 C8 C26 124.6(13) . .
C12 C8 C26 100.9(14) . .
C110 C9 C3 120.5(15) . .
C110 C9 C25 126.4(16) . .
C3 C9 C25 101.7(14) . .
C3 C10 C7 115.7(12) . .
C3 C10 C111 126.1(13) . .
C7 C10 C111 103.3(12) . .
C44 C11 C13 114.7(15) . .
C44 C11 C16 126.1(17) . .
C13 C11 C16 103.8(12) . .
C4 C12 C8 121.1(15) . .
C4 C12 C23 117.5(13) . .
C8 C12 C23 112.7(13) . .
C4 C13 C11 124.5(13) . .
C4 C13 C35 113.5(14) . .
C11 C13 C35 109.3(12) . .
C38 C15 C43 120.6(17) . .
C38 C15 C41 125.2(18) . .
C43 C15 C41 97.8(16) . .
C47 C16 C11 118.5(15) . .
C47 C16 C42 115.2(13) . .
C11 C16 C42 114.1(13) . .
C2 C17 C3 114.7(13) . .
C2 C17 C19 123.0(13) . .
C3 C17 C19 110.2(12) . .
C43 C18 C20 120.3(16) . .
C43 C18 C37 127.0(17) . .
C20 C18 C37 102.6(14) . .
C22 C19 C25 130.4(14) . .
C22 C19 C17 118.1(13) . .
C25 C19 C17 101.8(12) . .
C27 C20 C18 117.3(16) . .
C27 C20 C24 116.8(15) . .
C18 C20 C24 109.6(13) . .
C24 C21 C31 124.2(14) . .
C24 C21 C22 119.9(13) . .
C31 C21 C22 103.7(11) . .
C19 C22 C53 117.1(13) . .
C19 C22 C21 120.4(12) . .
C53 C22 C21 108.7(11) . .
C44 C23 C12 116.0(14) . .
C44 C23 C57 108.3(16) . .
C12 C23 C57 118.9(13) . .
C21 C24 C20 116.6(14) . .
C21 C24 C2 121.3(15) . .
C20 C24 C2 111.2(12) . .
C5 C25 C19 110.6(16) . .
C5 C25 C9 121.3(16) . .
C19 C25 C9 114.8(14) . .
C40 C26 C8 115.9(16) . .
C40 C26 C48 126.5(17) . .
C8 C26 C48 107.4(15) . .
C20 C27 C46 129.2(17) . .
C20 C27 C38 123.1(15) . .
C46 C27 C38 97.0(13) . .
C40 C28 C46 105.1(16) . .
C40 C28 C49 115.3(13) . .
C46 C28 C49 125.4(17) . .
C35 C29 C41 127.4(17) . .
C35 C29 C32 119.5(16) . .
C41 C29 C32 97.3(15) . .
C7 C30 C47 133.8(17) . .
C7 C30 C110 119.9(14) . .
C47 C30 C110 94.9(16) . .
C46 C31 C21 121.2(14) . .
C46 C31 C52 113.0(13) . .
C21 C31 C52 114.5(12) . .
C34 C32 C29 120.1(17) . .
C34 C32 C43 115.5(17) . .
C29 C32 C43 112.3(15) . .
C6 C33 C47 129.5(17) . .
C6 C33 C39 120.5(16) . .
C47 C33 C39 97.2(14) . .
C32 C34 C45 118.3(16) . .
C32 C34 C111 127.2(17) . .
C45 C34 C111 103.4(14) . .
C29 C35 C13 116.2(15) . .
C29 C35 C42 122.6(14) . .
C13 C35 C42 110.7(12) . .
C39 C36 C59 115.3(16) . .
C39 C36 C5 130.8(18) . .
C59 C36 C5 101.9(15) . .
C111 C37 C2 117.3(16) . .
C111 C37 C18 116.5(16) . .
C2 C37 C18 114.3(14) . .
C15 C38 C27 117.7(15) . .
C15 C38 C40 116.0(18) . .
C27 C38 C40 117.1(16) . .
C36 C39 C33 122.9(16) . .
C36 C39 C110 116.2(18) . .
C33 C39 C110 110.3(15) . .
C26 C40 C28 126.4(16) . .
C26 C40 C38 117.2(18) . .
C28 C40 C38 103.9(17) . .
C48 C41 C29 115.6(19) . .
C48 C41 C15 117.8(18) . .
C29 C41 C15 121.2(17) . .
C45 C42 C35 114.9(14) . .
C45 C42 C16 130.7(15) . .
C35 C42 C16 102.1(12) . .
C18 C43 C15 120.6(18) . .
C18 C43 C32 116.4(18) . .
C15 C43 C32 111.3(16) . .
C11 C44 C23 127(2) . .
C11 C44 C6 116.0(17) . .
C23 C44 C6 108.7(13) . .
C42 C45 C34 124.5(15) . .
C42 C45 C7 114.1(15) . .
C34 C45 C7 109.4(14) . .
C31 C46 C27 111.8(14) . .
C31 C46 C28 118.3(15) . .
C27 C46 C28 116.6(14) . .
C33 C47 C16 112.6(15) . .
C33 C47 C30 123.5(17) . .
C16 C47 C30 110.0(16) . .
C41 C48 C4 116.6(18) . .
C41 C48 C26 115.8(17) . .
C4 C48 C26 113.9(16) . .
C1 C49 C51 118.2(13) . .
C1 C49 C28 116.3(13) . .
C51 C49 C28 113.1(13) . .
C55 C50 C56 128.3(15) . .
C55 C50 C51 119.8(14) . .
C56 C50 C51 98.7(13) . .
C52 C51 C49 116.9(14) . .
C52 C51 C50 125.3(15) . .
C49 C51 C50 106.5(14) . .
C51 C52 C53 114.4(13) . .
C51 C52 C31 132.4(15) . .
C53 C52 C31 100.9(11) . .
C54 C53 C22 113.2(13) . .
C54 C53 C52 122.1(13) . .
C22 C53 C52 112.0(11) . .
C53 C54 C55 121.4(14) . .
C53 C54 C5 127.3(15) . .
C55 C54 C5 100.8(14) . .
C50 C55 C54 116.8(15) . .
C50 C55 C59 119.1(14) . .
C54 C55 C59 110.9(13) . .
C57 C56 C1 112.9(17) . .
C57 C56 C50 113.2(16) . .
C1 C56 C50 123.5(14) . .
C56 C57 C58 122.9(17) . .
C56 C57 C23 121.0(18) . .
C58 C57 C23 103.6(12) . .
C59 C58 C6 120.4(14) . .
C59 C58 C57 117.6(15) . .
C6 C58 C57 105.2(13) . .
C58 C59 C36 123.1(16) . .
C58 C59 C55 117.9(15) . .
C36 C59 C55 110.2(14) . .
N1 C60 C61 118.2(8) . .
N1 C60 C65 115.6(7) . .
C61 C60 C65 125.2(7) . .
C62 C61 C60 115.9(8) . .
C62 C61 C89 125.0(8) . .
C60 C61 C89 118.7(7) . .
C63 C62 C61 120.7(8) . .
C63 C62 H37 119.7 . .
C61 C62 H37 119.7 . .
C64 C63 C62 120.6(8) . .
C64 C63 H38 119.7 . .
C62 C63 H38 119.7 . .
C63 C64 C65 123.6(9) . .
C63 C64 H39 118.2 . .
C65 C64 H39 118.2 . .
C64 C65 C60 113.0(8) . .
C64 C65 C67 123.7(8) . .
C60 C65 C67 122.4(8) . .
C106 C66 C67 117.8(7) . .
C106 C66 C71 117.3(7) . .
C67 C66 C71 124.0(7) . .
C68 C67 C66 116.4(8) . .
C68 C67 C65 126.2(8) . .
C66 C67 C65 116.3(8) . .
C67 C68 C69 121.1(8) . .
C67 C68 H40 119.5 . .
C69 C68 H40 119.5 . .
C70 C69 C68 119.7(8) . .
C70 C69 C90 119.1(7) . .
C68 C69 C90 121.2(7) . .
C71 C70 C69 122.0(7) . .
C71 C70 H41 119.0 . .
C69 C70 H41 119.0 . .
C70 C71 C66 115.4(7) . .
C70 C71 C77 125.4(7) . .
C66 C71 C77 118.9(7) . .
C77 C72 C107 118.2(8) . .
C77 C72 C73 124.7(8) . .
C107 C72 C73 115.7(8) . .
C74 C73 C72 114.4(8) . .
C74 C73 C83 124.6(8) . .
C72 C73 C83 120.4(7) . .
C75 C74 C73 122.5(8) . .
C75 C74 H42 118.7 . .
C73 C74 H42 118.7 . .
C74 C75 C76 119.9(8) . .
C74 C75 C94 120.1(8) . .
C76 C75 C94 119.8(8) . .
C75 C76 C77 121.5(8) . .
C75 C76 H43 119.3 . .
C77 C76 H43 119.3 . .
C72 C77 C76 115.5(8) . .
C72 C77 C71 119.3(7) . .
C76 C77 C71 124.1(8) . .
C108 C78 C79 119.2(8) . .
C108 C78 C83 116.0(8) . .
C79 C78 C83 123.4(8) . .
C80 C79 C78 116.9(8) . .
C80 C79 C85 124.3(8) . .
C78 C79 C85 118.2(8) . .
C81 C80 C79 122.1(9) . .
C81 C80 H44 118.9 . .
C79 C80 H44 118.9 . .
C80 C81 C82 118.1(9) . .
C80 C81 C98 121.2(9) . .
C82 C81 C98 120.6(8) . .
C81 C82 C83 124.8(8) . .
C81 C82 H45 117.6 . .
C83 C82 H45 117.6 . .
C82 C83 C78 113.2(8) . .
C82 C83 C73 125.5(8) . .
C78 C83 C73 120.4(7) . .
C109 C84 C89 117.5(8) . .
C109 C84 C85 115.7(8) . .
C89 C84 C85 125.8(8) . .
C86 C85 C84 111.5(8) . .
C86 C85 C79 127.5(9) . .
C84 C85 C79 120.0(8) . .
C87 C86 C85 126.0(9) . .
C87 C86 H46 117.0 . .
C85 C86 H46 117.0 . .
C86 C87 C88 116.7(8) . .
C86 C87 C102 123.1(9) . .
C88 C87 C102 120.0(8) . .
C89 C88 C87 123.5(8) . .
C89 C88 H47 118.2 . .
C87 C88 H47 118.2 . .
C88 C89 C84 114.7(9) . .
C88 C89 C61 125.0(8) . .
C84 C89 C61 119.5(8) . .
C69 C90 C92 114.0(7) . .
C69 C90 C91 110.3(7) . .
C92 C90 C91 107.9(8) . .
C69 C90 C93 110.5(8) . .
C92 C90 C93 106.1(8) . .
C91 C90 C93 107.7(8) . .
C90 C91 H1 109.5 . .
C90 C91 H2 109.5 . .
H1 C91 H2 109.5 . .
C90 C91 H3 109.5 . .
H1 C91 H3 109.5 . .
H2 C91 H3 109.5 . .
C90 C92 H4 109.5 . .
C90 C92 H5 109.5 . .
H4 C92 H5 109.5 . .
C90 C92 H6 109.5 . .
H4 C92 H6 109.5 . .
H5 C92 H6 109.5 . .
C90 C93 H7 109.5 . .
C90 C93 H8 109.5 . .
H7 C93 H8 109.5 . .
C90 C93 H9 109.5 . .
H7 C93 H9 109.5 . .
H8 C93 H9 109.5 . .
C96 C94 C97 113.2(13) . .
C96 C94 C75 113.3(8) . .
C97 C94 C75 111.7(8) . .
C96 C94 C95 103.3(10) . .
C97 C94 C95 103.7(12) . .
C75 C94 C95 110.8(8) . .
C94 C95 H10 109.5 . .
C94 C95 H11 109.5 . .
H10 C95 H11 109.5 . .
C94 C95 H12 109.5 . .
H10 C95 H12 109.5 . .
H11 C95 H12 109.5 . .
C94 C96 H13 109.5 . .
C94 C96 H14 109.5 . .
H13 C96 H14 109.5 . .
C94 C96 H15 109.5 . .
H13 C96 H15 109.5 . .
H14 C96 H15 109.5 . .
C94 C97 H16 109.5 . .
C94 C97 H17 109.5 . .
H16 C97 H17 109.5 . .
C94 C97 H18 109.5 . .
H16 C97 H18 109.5 . .
H17 C97 H18 109.5 . .
C100 C98 C101 107.1(17) . .
C100 C98 C81 112.3(9) . .
C101 C98 C81 106.9(11) . .
C100 C98 C99 110.3(13) . .
C101 C98 C99 103.9(11) . .
C81 C98 C99 115.7(9) . .
C98 C99 H19 109.5 . .
C98 C99 H20 109.5 . .
H19 C99 H20 109.5 . .
C98 C99 H21 109.5 . .
H19 C99 H21 109.5 . .
H20 C99 H21 109.5 . .
C98 C100 H22 109.5 . .
C98 C100 H23 109.5 . .
H22 C100 H23 109.5 . .
C98 C100 H24 109.5 . .
H22 C100 H24 109.5 . .
H23 C100 H24 109.5 . .
C98 C101 H25 109.5 . .
C98 C101 H26 109.5 . .
H25 C101 H26 109.5 . .
C98 C101 H27 109.5 . .
H25 C101 H27 109.5 . .
H26 C101 H27 109.5 . .
C104 C102 C87 112.5(8) . .
C104 C102 C103 107.3(7) . .
C87 C102 C103 111.0(8) . .
C104 C102 C105 110.7(8) . .
C87 C102 C105 107.1(7) . .
C103 C102 C105 108.1(8) . .
C102 C103 H28 109.5 . .
C102 C103 H29 109.5 . .
H28 C103 H29 109.5 . .
C102 C103 H30 109.5 . .
H28 C103 H30 109.5 . .
H29 C103 H30 109.5 . .
C102 C104 H31 109.5 . .
C102 C104 H32 109.5 . .
H31 C104 H32 109.5 . .
C102 C104 H33 109.5 . .
H31 C104 H33 109.5 . .
H32 C104 H33 109.5 . .
C102 C105 H34 109.5 . .
C102 C105 H35 109.5 . .
H34 C105 H35 109.5 . .
C102 C105 H36 109.5 . .
H34 C105 H36 109.5 . .
H35 C105 H36 109.5 . .
C66 C106 C107 124.2(7) . .
C66 C106 N1 124.0(8) . .
C107 C106 N1 107.5(8) . .
C106 C107 C108 109.0(7) . .
C106 C107 C72 120.8(7) . .
C108 C107 C72 122.6(8) . .
C78 C108 C109 121.6(8) . .
C78 C108 C107 123.7(8) . .
C109 C108 C107 106.2(8) . .
N1 C109 C84 122.8(8) . .
N1 C109 C108 109.1(8) . .
C84 C109 C108 123.4(9) . .
C60 N1 C109 121.8(7) . .
C60 N1 C106 121.4(8) . .
C109 N1 C106 108.1(7) . .
C9 C110 C30 120.8(15) . .
C9 C110 C39 114.5(17) . .
C30 C110 C39 113.2(16) . .
C37 C111 C10 116.7(16) . .
C37 C111 C34 117.2(16) . .
C10 C111 C34 113.5(14) . .
C116 C113 Cl2 176(2) 2_565 .
C114 C113 C115 166(2) . .
C116 C113 C116 52(3) 2_565 .
Cl2 C113 C116 132(2) . .
C117 C114 C113 95(3) . .
C117 C115 C113 122(3) 2_565 .
C113 C116 C116 83(3) 2_565 2_565
C113 C116 C113 128(3) 2_565 .
C116 C116 C113 45.3(18) 2_565 .
C113 C116 Cl1 124(2) 2_565 .
C116 C116 Cl1 153(3) 2_565 .
C113 C116 Cl1 108(2) . .
C114 C117 C115 128(3) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C8 1.309(9) .
C1 C56 1.452(7) .
C1 C49 1.453(7) .
C2 C17 1.327(9) .
C2 C24 1.476(9) .
C2 C37 1.488(10) .
C3 C10 1.424(18) .
C3 C9 1.460(10) .
C3 C17 1.472(9) .
C4 C13 1.338(9) .
C4 C12 1.450(10) .
C4 C48 1.474(10) .
C5 C25 1.307(10) .
C5 C54 1.478(10) .
C5 C36 1.486(10) .
C6 C33 1.328(9) .
C6 C58 1.45(2) .
C6 C44 1.55(2) .
C7 C30 1.331(10) .
C7 C10 1.466(9) .
C7 C45 1.472(10) .
C8 C12 1.453(9) .
C8 C26 1.461(10) .
C9 C110 1.306(10) .
C9 C25 1.496(10) .
C10 C111 1.473(10) .
C11 C44 1.319(9) .
C11 C13 1.468(10) .
C11 C16 1.469(10) .
C12 C23 1.47(2) .
C13 C35 1.472(9) .
C15 C38 1.329(10) .
C15 C43 1.461(7) .
C15 C41 1.471(7) .
C16 C47 1.46(2) .
C16 C42 1.487(10) .
C17 C19 1.480(9) .
C18 C43 1.319(10) .
C18 C20 1.471(10) .
C18 C37 1.489(10) .
C19 C22 1.331(9) .
C19 C25 1.479(10) .
C20 C27 1.337(9) .
C20 C24 1.472(9) .
C21 C24 1.336(9) .
C21 C31 1.465(7) .
C21 C22 1.466(7) .
C22 C53 1.463(7) .
C23 C44 1.44(2) .
C23 C57 1.66(2) .
C26 C40 1.302(10) .
C26 C48 1.494(10) .
C27 C46 1.457(7) .
C27 C38 1.458(6) .
C28 C40 1.452(6) .
C28 C46 1.457(6) .
C28 C49 1.51(2) .
C29 C35 1.340(10) .
C29 C41 1.461(7) .
C29 C32 1.464(7) .
C30 C47 1.464(10) .
C30 C110 1.472(10) .
C31 C46 1.373(7) .
C31 C52 1.489(10) .
C32 C34 1.332(10) .
C32 C43 1.468(7) .
C33 C47 1.454(10) .
C33 C39 1.465(10) .
C34 C45 1.470(10) .
C34 C111 1.478(10) .
C35 C42 1.478(10) .
C36 C39 1.315(10) .
C36 C59 1.457(10) .
C37 C111 1.289(10) .
C38 C40 1.463(6) .
C39 C110 1.481(10) .
C41 C48 1.301(10) .
C42 C45 1.334(10) .
C49 C51 1.456(7) .
C50 C55 1.332(9) .
C50 C56 1.458(10) .
C50 C51 1.465(10) .
C51 C52 1.311(9) .
C52 C53 1.471(7) .
C53 C54 1.336(9) .
C54 C55 1.475(10) .
C55 C59 1.477(10) .
C56 C57 1.273(9) .
C57 C58 1.65(2) .
C58 C59 1.323(9) .
C60 N1 1.385(10) .
C60 C61 1.424(11) .
C60 C65 1.440(12) .
C61 C62 1.405(12) .
C61 C89 1.502(12) .
C62 C63 1.397(12) .
C62 H37 0.9500 .
C63 C64 1.390(12) .
C63 H38 0.9500 .
C64 C65 1.402(12) .
C64 H39 0.9500 .
C65 C67 1.504(11) .
C66 C106 1.388(12) .
C66 C67 1.431(12) .
C66 C71 1.441(11) .
C67 C68 1.382(12) .
C68 C69 1.428(11) .
C68 H40 0.9500 .
C69 C70 1.421(11) .
C69 C90 1.526(12) .
C70 C71 1.382(12) .
C70 H41 0.9500 .
C71 C77 1.525(12) .
C72 C77 1.410(12) .
C72 C107 1.429(11) .
C72 C73 1.442(12) .
C73 C74 1.417(11) .
C73 C83 1.490(12) .
C74 C75 1.400(12) .
C74 H42 0.9500 .
C75 C76 1.400(12) .
C75 C94 1.538(11) .
C76 C77 1.429(11) .
C76 H43 0.9500 .
C78 C108 1.379(12) .
C78 C79 1.428(12) .
C78 C83 1.460(11) .
C79 C80 1.420(13) .
C79 C85 1.494(12) .
C80 C81 1.404(12) .
C80 H44 0.9500 .
C81 C82 1.411(13) .
C81 C98 1.512(13) .
C82 C83 1.428(13) .
C82 H45 0.9500 .
C84 C109 1.396(12) .
C84 C89 1.407(12) .
C84 C85 1.465(13) .
C85 C86 1.420(13) .
C86 C87 1.382(12) .
C86 H46 0.9500 .
C87 C88 1.434(12) .
C87 C102 1.541(12) .
C88 C89 1.398(12) .
C88 H47 0.9500 .
C90 C92 1.547(13) .
C90 C91 1.552(13) .
C90 C93 1.584(12) .
C91 H1 0.9800 .
C91 H2 0.9800 .
C91 H3 0.9800 .
C92 H4 0.9800 .
C92 H5 0.9800 .
C92 H6 0.9800 .
C93 H7 0.9800 .
C93 H8 0.9800 .
C93 H9 0.9800 .
C94 C96 1.467(15) .
C94 C97 1.531(16) .
C94 C95 1.566(15) .
C95 H10 0.9800 .
C95 H11 0.9800 .
C95 H12 0.9800 .
C96 H13 0.9800 .
C96 H14 0.9800 .
C96 H15 0.9800 .
C97 H16 0.9800 .
C97 H17 0.9800 .
C97 H18 0.9800 .
C98 C100 1.459(17) .
C98 C101 1.489(19) .
C98 C99 1.533(15) .
C99 H19 0.9800 .
C99 H20 0.9800 .
C99 H21 0.9800 .
C100 H22 0.9800 .
C100 H23 0.9800 .
C100 H24 0.9800 .
C101 H25 0.9800 .
C101 H26 0.9800 .
C101 H27 0.9800 .
C102 C104 1.515(13) .
C102 C103 1.556(12) .
C102 C105 1.577(12) .
C103 H28 0.9800 .
C103 H29 0.9800 .
C103 H30 0.9800 .
C104 H31 0.9800 .
C104 H32 0.9800 .
C104 H33 0.9800 .
C105 H34 0.9800 .
C105 H35 0.9800 .
C105 H36 0.9800 .
C106 C107 1.397(12) .
C106 N1 1.410(10) .
C107 C108 1.421(11) .
C108 C109 1.411(11) .
C109 N1 1.394(11) .
Cl2 C113 1.49(2) .
C113 C116 1.08(4) 2_565
C113 C114 1.497(10) .
C113 C115 1.499(10) .
C113 C116 1.506(10) .
Cl1 C116 1.89(3) .
C114 C117 1.496(10) .
C115 C117 1.498(10) 2_565
C116 C113 1.08(4) 2_565
C116 C116 1.20(5) 2_565
C117 C115 1.498(10) 2_565
