#------------------------------------------------------------------------------
#$Date: 2017-11-28 10:10:12 +0200 (Tue, 28 Nov 2017) $
#$Revision: 203682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548249.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_1548249
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            'C55 H58 Br3 Cl5 N'
_chemical_formula_weight         1150.00
_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                94.960(3)
_cell_angle_beta                 111.005(3)
_cell_angle_gamma                103.447(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6888(11)
_cell_length_b                   15.2279(14)
_cell_length_c                   16.1361(16)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.0679
_cell_measurement_theta_min      2.7007
_cell_volume                     2561.8(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14718
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         2.524
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²+18.4318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7283
_reflns_number_total             8382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms9215-s3.cif
_cod_data_source_block           yokoi_150305_2_0m_a
_cod_database_code               1548249
_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   0.374
_shelx_estimated_absorpt_t_max   0.632
_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
Br1 Br 0.59749(6) 0.25954(4) 0.72729(4) 0.02744(17) Uani 1 1 d . . . . .
Br2 Br 0.65500(5) 0.22042(4) 0.37009(4) 0.02455(16) Uani 1 1 d . . . . .
Br3 Br 0.61726(5) 0.55738(4) 0.11345(4) 0.02409(16) Uani 1 1 d . . . . .
C1 C 0.5806(5) 0.3089(4) 0.6205(4) 0.0219(12) Uani 1 1 d . . . . .
C2 C 0.6527(5) 0.3961(4) 0.6263(4) 0.0219(12) Uani 1 1 d . . . . .
H1 H 0.7076 0.4326 0.6839 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6461(5) 0.4318(3) 0.5483(4) 0.0180(11) Uani 1 1 d . . . . .
C4 C 0.5648(5) 0.3743(3) 0.4637(4) 0.0181(11) Uani 1 1 d . . . . .
C5 C 0.4842(5) 0.2896(3) 0.4601(4) 0.0192(11) Uani 1 1 d . . . . .
H2 H 0.4230 0.2546 0.4034 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4922(5) 0.2561(4) 0.5378(4) 0.0208(12) Uani 1 1 d . . . . .
H3 H 0.4382 0.1977 0.5351 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7942(5) 0.5904(4) 0.6332(4) 0.0196(11) Uani 1 1 d . . . . .
H4 H 0.8115 0.5701 0.6893 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8494(5) 0.6814(4) 0.6321(4) 0.0198(11) Uani 1 1 d . . . . .
C9 C 0.8192(5) 0.7118(3) 0.5498(4) 0.0191(11) Uani 1 1 d . . . . .
H5 H 0.8544 0.7747 0.5498 0.023 Uiso 1 1 calc R U . . .
C10 C 0.7390(5) 0.6532(3) 0.4673(4) 0.0182(11) Uani 1 1 d . . . . .
C11 C 0.6905(5) 0.5604(3) 0.4706(3) 0.0173(11) Uani 1 1 d . . . . .
C12 C 0.7138(5) 0.5280(4) 0.5530(4) 0.0206(11) Uani 1 1 d . . . . .
C13 C 0.7104(5) 0.6810(3) 0.3787(4) 0.0171(11) Uani 1 1 d . . . . .
C14 C 0.7590(5) 0.7732(4) 0.3735(4) 0.0195(11) Uani 1 1 d . . . . .
H6 H 0.8009 0.8175 0.4280 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7486(5) 0.8022(3) 0.2929(4) 0.0206(11) Uani 1 1 d . . . . .
C16 C 0.6977(5) 0.7343(4) 0.2152(4) 0.0213(11) Uani 1 1 d . . . . .
H7 H 0.6966 0.7509 0.1596 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6490(5) 0.6434(4) 0.2181(4) 0.0192(11) Uani 1 1 d . . . . .
C18 C 0.6400(5) 0.6140(3) 0.2969(4) 0.0183(11) Uani 1 1 d . . . . .
C19 C 0.3812(5) 0.4214(3) 0.1562(3) 0.0148(10) Uani 1 1 d . . . . .
C20 C 0.3393(5) 0.4924(3) 0.1162(3) 0.0161(10) Uani 1 1 d . . . . .
H8 H 0.3874 0.5544 0.1427 0.019 Uiso 1 1 calc R U . . .
C21 C 0.2295(5) 0.4738(3) 0.0389(3) 0.0179(11) Uani 1 1 d . . . . .
H9 H 0.2046 0.5235 0.0130 0.021 Uiso 1 1 calc R U . . .
C22 C 0.1538(5) 0.3840(3) -0.0022(4) 0.0171(11) Uani 1 1 d . . . . .
C23 C 0.1934(5) 0.3138(3) 0.0391(4) 0.0168(11) Uani 1 1 d . . . . .
H10 H 0.1425 0.2522 0.0133 0.020 Uiso 1 1 calc R U . . .
C24 C 0.3049(5) 0.3296(3) 0.1171(4) 0.0168(11) Uani 1 1 d . . . . .
C25 C 0.4417(5) 0.2735(3) 0.2478(4) 0.0186(11) Uani 1 1 d . . . . .
C26 C 0.3424(5) 0.2534(3) 0.1600(4) 0.0164(11) Uani 1 1 d . . . . .
C27 C 0.2858(5) 0.1619(3) 0.1146(4) 0.0201(11) Uani 1 1 d . . . . .
H11 H 0.2184 0.1493 0.0566 0.024 Uiso 1 1 calc R U . . .
C28 C 0.3238(6) 0.0887(4) 0.1505(4) 0.0273(13) Uani 1 1 d . . . . .
C29 C 0.4322(6) 0.1106(4) 0.2315(4) 0.0275(13) Uani 1 1 d . . . . .
H12 H 0.4663 0.0630 0.2552 0.033 Uiso 1 1 calc R U . . .
C30 C 0.4895(6) 0.1992(4) 0.2767(4) 0.0249(12) Uani 1 1 d . . . . .
C31 C 0.6148(5) 0.4995(3) 0.3883(4) 0.0180(11) Uani 1 1 d . . . . .
C32 C 0.5783(5) 0.5223(3) 0.3037(4) 0.0171(11) Uani 1 1 d . . . . .
C33 C 0.4870(5) 0.4389(3) 0.2431(4) 0.0171(11) Uani 1 1 d . . . . .
C34 C 0.4924(5) 0.3678(3) 0.2928(4) 0.0176(11) Uani 1 1 d . . . . .
C35 C 0.8915(6) 0.8303(4) 0.7324(4) 0.0298(13) Uani 1 1 d . . . . .
H13 H 0.8755 0.8599 0.6794 0.045 Uiso 1 1 calc R U . . .
H14 H 0.9538 0.8750 0.7862 0.045 Uiso 1 1 calc R U . . .
H15 H 0.8115 0.8076 0.7407 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0718(5) 0.7860(4) 0.7074(4) 0.0268(13) Uani 1 1 d . . . . .
H16 H 1.1060 0.7345 0.6987 0.040 Uiso 1 1 calc R U . . .
H17 H 1.1331 0.8303 0.7617 0.040 Uiso 1 1 calc R U . . .
H18 H 1.0573 0.8161 0.6547 0.040 Uiso 1 1 calc R U . . .
C37 C 0.9709(6) 0.7052(4) 0.8024(4) 0.0310(14) Uani 1 1 d . . . . .
H19 H 0.8906 0.6801 0.8096 0.047 Uiso 1 1 calc R U . . .
H20 H 1.0300 0.7516 0.8559 0.047 Uiso 1 1 calc R U . . .
H21 H 1.0091 0.6556 0.7955 0.047 Uiso 1 1 calc R U . . .
C38 C 0.9444(5) 0.7498(4) 0.7183(4) 0.0223(12) Uani 1 1 d . . . . .
C39 C 0.7235(11) 0.9575(6) 0.3282(8) 0.035(2) Uani 0.604(9) 1 d . U P A 1
H22 H 0.7341 0.9456 0.3889 0.052 Uiso 0.604(9) 1 calc R U P A 1
H23 H 0.6325 0.9373 0.2886 0.052 Uiso 0.604(9) 1 calc R U P A 1
H24 H 0.7575 1.0235 0.3314 0.052 Uiso 0.604(9) 1 calc R U P A 1
C40 C 0.9375(11) 0.9382(7) 0.3449(8) 0.039(3) Uani 0.604(9) 1 d . U P A 1
H25 H 0.9557 0.9243 0.4057 0.058 Uiso 0.604(9) 1 calc R U P A 1
H26 H 0.9667 1.0048 0.3490 0.058 Uiso 0.604(9) 1 calc R U P A 1
H27 H 0.9824 0.9077 0.3159 0.058 Uiso 0.604(9) 1 calc R U P A 1
C41 C 0.7697(12) 0.9211(7) 0.1930(7) 0.039(3) Uani 0.604(9) 1 d . U P A 1
H28 H 0.7963 0.9873 0.1941 0.059 Uiso 0.604(9) 1 calc R U P A 1
H29 H 0.6781 0.8963 0.1560 0.059 Uiso 0.604(9) 1 calc R U P A 1
H30 H 0.8177 0.8905 0.1671 0.059 Uiso 0.604(9) 1 calc R U P A 1
C39B C 0.6822(17) 0.9364(11) 0.2400(13) 0.040(4) Uani 0.396(9) 1 d . U P A 2
H31 H 0.6359 0.8988 0.1792 0.059 Uiso 0.396(9) 1 calc R U P A 2
H32 H 0.7110 1.0009 0.2355 0.059 Uiso 0.396(9) 1 calc R U P A 2
H33 H 0.6255 0.9303 0.2729 0.059 Uiso 0.396(9) 1 calc R U P A 2
C40B C 0.8714(18) 0.9645(10) 0.3852(11) 0.038(4) Uani 0.396(9) 1 d . U P A 2
H34 H 0.8992 1.0288 0.3797 0.057 Uiso 0.396(9) 1 calc R U P A 2
H35 H 0.9463 0.9440 0.4172 0.057 Uiso 0.396(9) 1 calc R U P A 2
H36 H 0.8161 0.9589 0.4192 0.057 Uiso 0.396(9) 1 calc R U P A 2
C41B C 0.8896(16) 0.9154(10) 0.2410(12) 0.034(3) Uani 0.396(9) 1 d . U P A 2
H37 H 0.8441 0.8822 0.1784 0.051 Uiso 0.396(9) 1 calc R U P A 2
H38 H 0.9602 0.8904 0.2721 0.051 Uiso 0.396(9) 1 calc R U P A 2
H39 H 0.9235 0.9807 0.2415 0.051 Uiso 0.396(9) 1 calc R U P A 2
C42 C 0.7965(6) 0.9041(4) 0.2900(4) 0.0283(12) Uani 1 1 d . U . . .
C43 C -0.0818(5) 0.3182(4) -0.0558(4) 0.0243(12) Uani 1 1 d . . . . .
H40 H -0.0808 0.3619 -0.0070 0.036 Uiso 1 1 calc R U . . .
H41 H -0.0706 0.2613 -0.0343 0.036 Uiso 1 1 calc R U . . .
H42 H -0.1636 0.3047 -0.1075 0.036 Uiso 1 1 calc R U . . .
C44 C 0.0279(6) 0.2900(4) -0.1591(4) 0.0281(13) Uani 1 1 d . . . . .
H43 H -0.0543 0.2741 -0.2107 0.042 Uiso 1 1 calc R U . . .
H44 H 0.0415 0.2345 -0.1354 0.042 Uiso 1 1 calc R U . . .
H45 H 0.0968 0.3166 -0.1785 0.042 Uiso 1 1 calc R U . . .
C45 C 0.0038(6) 0.4449(4) -0.1246(4) 0.0250(12) Uani 1 1 d . . . . .
H46 H -0.0073 0.4875 -0.0810 0.037 Uiso 1 1 calc R U . . .
H47 H -0.0736 0.4260 -0.1803 0.037 Uiso 1 1 calc R U . . .
H48 H 0.0768 0.4754 -0.1382 0.037 Uiso 1 1 calc R U . . .
C46 C 0.0278(5) 0.3603(3) -0.0848(4) 0.0184(11) Uani 1 1 d . . . . .
C47 C 0.2152(10) -0.0185(5) 0.0004(5) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.1690 -0.0824 -0.0298 0.098 Uiso 1 1 calc R U . . .
H50 H 0.2925 0.0008 -0.0121 0.098 Uiso 1 1 calc R U . . .
H51 H 0.1603 0.0211 -0.0222 0.098 Uiso 1 1 calc R U . . .
C48 C 0.1316(8) -0.0380(5) 0.1192(9) 0.081(4) Uani 1 1 d . . . . .
H52 H 0.0753 -0.0963 0.0794 0.121 Uiso 1 1 calc R U . . .
H53 H 0.0876 0.0099 0.1076 0.121 Uiso 1 1 calc R U . . .
H54 H 0.1538 -0.0450 0.1824 0.121 Uiso 1 1 calc R U . . .
C49B C 0.3326(7) -0.0758(4) 0.1329(5) 0.0416(17) Uani 1 1 d . . . . .
H55 H 0.3535 -0.0749 0.1975 0.062 Uiso 1 1 calc R U . . .
H56 H 0.4117 -0.0562 0.1226 0.062 Uiso 1 1 calc R U . . .
H57 H 0.2848 -0.1384 0.0990 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2520(6) -0.0110(4) 0.1010(5) 0.0342(15) Uani 1 1 d . . . . .
C71 C 0.3704(10) 0.7534(8) 0.8802(7) 0.072(3) Uani 1 1 d . . . . .
H58 H 0.2781 0.7222 0.8607 0.086 Uiso 0.72(2) 1 calc R U P B 1
H59 H 0.3940 0.7427 0.8279 0.086 Uiso 0.72(2) 1 calc R U P B 1
H60 H 0.3117 0.7361 0.8157 0.086 Uiso 0.28(2) 1 calc R U P B 5
H61 H 0.4528 0.7439 0.8836 0.086 Uiso 0.28(2) 1 calc R U P B 5
Cl1 Cl 0.3970(2) 0.71431(14) 1.04427(15) 0.0571(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3976(3) 0.87263(18) 0.91274(19) 0.0760(7) Uani 1 1 d . . . . .
N1 N 0.5643(4) 0.4067(3) 0.3843(3) 0.0171(9) Uani 1 1 d . . . . .
C72 C 0.4454(11) 0.7118(8) 0.9553(8) 0.049(4) Uani 0.72(2) 1 d . . P B 1
H62 H 0.5372 0.7458 0.9776 0.059 Uiso 0.72(2) 1 calc R U P B 1
H63 H 0.4356 0.6473 0.9312 0.059 Uiso 0.72(2) 1 calc R U P B 1
Cl21 Cl 0.3132(2) 1.00897(16) 0.41866(19) 0.0764(7) Uani 1 1 d . . . . .
C163 C 0.506(3) 1.0078(11) 0.4679(14) 0.194(11) Uani 1 1 d . . . . .
H74 H 0.5232 0.9577 0.4348 0.232 Uiso 1 1 calc R U . . .
H75 H 0.5680 1.0679 0.4757 0.232 Uiso 1 1 calc R U . . .
Cl22 Cl 1.0855(6) 0.7465(5) 0.4358(5) 0.0709(16) Uani 0.795(14) 1 d . . P C 1
Cl23 Cl 0.8895(4) 0.4618(3) 0.3405(5) 0.0862(17) Uani 0.795(14) 1 d . . P C 1
C164 C 1.0253(13) 0.6160(12) 0.4419(10) 0.093(5) Uani 0.795(14) 1 d . . P C 1
H64 H 1.0960 0.5922 0.4777 0.111 Uiso 0.795(14) 1 calc R U P C 1
H65 H 0.9576 0.6049 0.4662 0.111 Uiso 0.795(14) 1 calc R U P C 1
C165 C 0.984(4) 0.585(3) 0.3617(18) 0.23(2) Uani 0.795(14) 1 d . . P C 1
H66 H 1.0557 0.5888 0.3419 0.276 Uiso 0.795(14) 1 calc R U P C 1
H67 H 0.9291 0.6203 0.3269 0.276 Uiso 0.795(14) 1 calc R U P C 1
Cl24 Cl 0.9194(15) 0.4604(10) 0.4010(16) 0.070(5) Uani 0.205(14) 1 d . U P C 4
Cl25 Cl 1.119(2) 0.756(2) 0.4202(17) 0.060(5) Uani 0.205(14) 1 d . U P C 4
C166 C 0.996(4) 0.656(3) 0.383(3) 0.053(6) Uani 0.205(14) 1 d . U P C 4
H68 H 0.9824 0.6514 0.4395 0.064 Uiso 0.205(14) 1 calc R U P C 4
H69 H 0.9265 0.6810 0.3465 0.064 Uiso 0.205(14) 1 calc R U P C 4
C167 C 0.948(5) 0.572(5) 0.344(5) 0.054(6) Uani 0.205(14) 1 d . U P C 4
H70 H 1.0000 0.5607 0.3098 0.064 Uiso 0.205(14) 1 calc R U P C 4
H71 H 0.8625 0.5683 0.2979 0.064 Uiso 0.205(14) 1 calc R U P C 4
C168 C 0.322(4) 0.692(2) 0.924(2) 0.081(16) Uani 0.28(2) 1 d . . P B 5
H72 H 0.3269 0.6304 0.9022 0.097 Uiso 0.28(2) 1 calc R U P B 5
H73 H 0.2306 0.6876 0.9074 0.097 Uiso 0.28(2) 1 calc R U P B 5
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'
Br Br -0.2901 2.4595 '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
C2 C1 C6 121.2(5) . .
C2 C1 Br1 119.9(4) . .
C6 C1 Br1 118.8(4) . .
C1 C2 C3 120.7(5) . .
C1 C2 H1 119.6 . .
C3 C2 H1 119.6 . .
C2 C3 C4 117.7(5) . .
C2 C3 C12 121.6(5) . .
C4 C3 C12 120.5(5) . .
C5 C4 N1 121.4(5) . .
C5 C4 C3 120.1(5) . .
N1 C4 C3 118.4(4) . .
C6 C5 C4 120.7(5) . .
C6 C5 H2 119.7 . .
C4 C5 H2 119.7 . .
C5 C6 C1 119.0(5) . .
C5 C6 H3 120.5 . .
C1 C6 H3 120.5 . .
C8 C7 C12 121.2(5) . .
C8 C7 H4 119.4 . .
C12 C7 H4 119.4 . .
C7 C8 C9 119.1(5) . .
C7 C8 C38 122.3(5) . .
C9 C8 C38 118.5(5) . .
C8 C9 C10 122.5(5) . .
C8 C9 H5 118.8 . .
C10 C9 H5 118.8 . .
C9 C10 C11 116.7(5) . .
C9 C10 C13 124.2(5) . .
C11 C10 C13 118.9(5) . .
C31 C11 C10 117.7(5) . .
C31 C11 C12 119.9(5) . .
C10 C11 C12 122.4(5) . .
C7 C12 C11 117.9(5) . .
C7 C12 C3 124.7(5) . .
C11 C12 C3 117.3(5) . .
C14 C13 C18 119.4(5) . .
C14 C13 C10 120.0(5) . .
C18 C13 C10 120.5(4) . .
C15 C14 C13 123.1(5) . .
C15 C14 H6 118.5 . .
C13 C14 H6 118.5 . .
C14 C15 C16 117.0(5) . .
C14 C15 C42 121.3(5) . .
C16 C15 C42 121.6(5) . .
C17 C16 C15 121.0(5) . .
C17 C16 H7 119.5 . .
C15 C16 H7 119.5 . .
C16 C17 C18 122.9(5) . .
C16 C17 Br3 115.1(4) . .
C18 C17 Br3 121.4(4) . .
C17 C18 C13 115.0(4) . .
C17 C18 C32 126.6(5) . .
C13 C18 C32 118.1(5) . .
C20 C19 C24 118.1(5) . .
C20 C19 C33 122.2(4) . .
C24 C19 C33 118.8(4) . .
C21 C20 C19 121.2(5) . .
C21 C20 H8 119.4 . .
C19 C20 H8 119.4 . .
C20 C21 C22 121.9(5) . .
C20 C21 H9 119.0 . .
C22 C21 H9 119.0 . .
C23 C22 C21 116.8(5) . .
C23 C22 C46 119.3(4) . .
C21 C22 C46 123.8(4) . .
C22 C23 C24 123.1(5) . .
C22 C23 H10 118.4 . .
C24 C23 H10 118.4 . .
C23 C24 C19 118.8(4) . .
C23 C24 C26 121.5(4) . .
C19 C24 C26 119.7(4) . .
C30 C25 C26 115.8(5) . .
C30 C25 C34 126.8(5) . .
C26 C25 C34 117.1(4) . .
C27 C26 C25 119.4(4) . .
C27 C26 C24 121.2(5) . .
C25 C26 C24 119.4(4) . .
C28 C27 C26 123.0(5) . .
C28 C27 H11 118.5 . .
C26 C27 H11 118.5 . .
C27 C28 C29 116.9(5) . .
C27 C28 C50 120.9(5) . .
C29 C28 C50 122.2(5) . .
C30 C29 C28 120.9(5) . .
C30 C29 H12 119.5 . .
C28 C29 H12 119.5 . .
C29 C30 C25 123.0(5) . .
C29 C30 Br2 115.1(4) . .
C25 C30 Br2 121.0(4) . .
C32 C31 N1 111.7(5) . .
C32 C31 C11 126.2(5) . .
N1 C31 C11 122.1(5) . .
C31 C32 C18 117.2(5) . .
C31 C32 C33 105.0(4) . .
C18 C32 C33 137.7(5) . .
C34 C33 C19 117.7(4) . .
C34 C33 C32 107.0(4) . .
C19 C33 C32 133.6(4) . .
N1 C34 C33 108.4(4) . .
N1 C34 C25 130.5(4) . .
C33 C34 C25 120.6(5) . .
C38 C35 H13 109.5 . .
C38 C35 H14 109.5 . .
H13 C35 H14 109.5 . .
C38 C35 H15 109.5 . .
H13 C35 H15 109.5 . .
H14 C35 H15 109.5 . .
C38 C36 H16 109.5 . .
C38 C36 H17 109.5 . .
H16 C36 H17 109.5 . .
C38 C36 H18 109.5 . .
H16 C36 H18 109.5 . .
H17 C36 H18 109.5 . .
C38 C37 H19 109.5 . .
C38 C37 H20 109.5 . .
H19 C37 H20 109.5 . .
C38 C37 H21 109.5 . .
H19 C37 H21 109.5 . .
H20 C37 H21 109.5 . .
C35 C38 C37 108.8(5) . .
C35 C38 C8 109.6(5) . .
C37 C38 C8 112.2(4) . .
C35 C38 C36 109.4(5) . .
C37 C38 C36 108.2(5) . .
C8 C38 C36 108.6(5) . .
C42 C39 H22 109.5 . .
C42 C39 H23 109.5 . .
H22 C39 H23 109.5 . .
C42 C39 H24 109.5 . .
H22 C39 H24 109.5 . .
H23 C39 H24 109.5 . .
C42 C40 H25 109.5 . .
C42 C40 H26 109.5 . .
H25 C40 H26 109.5 . .
C42 C40 H27 109.5 . .
H25 C40 H27 109.5 . .
H26 C40 H27 109.5 . .
C42 C41 H28 109.5 . .
C42 C41 H29 109.5 . .
H28 C41 H29 109.5 . .
C42 C41 H30 109.5 . .
H28 C41 H30 109.5 . .
H29 C41 H30 109.5 . .
C42 C39B H31 109.5 . .
C42 C39B H32 109.5 . .
H31 C39B H32 109.5 . .
C42 C39B H33 109.5 . .
H31 C39B H33 109.5 . .
H32 C39B H33 109.5 . .
C42 C40B H34 109.5 . .
C42 C40B H35 109.5 . .
H34 C40B H35 109.5 . .
C42 C40B H36 109.5 . .
H34 C40B H36 109.5 . .
H35 C40B H36 109.5 . .
C42 C41B H37 109.5 . .
C42 C41B H38 109.5 . .
H37 C41B H38 109.5 . .
C42 C41B H39 109.5 . .
H37 C41B H39 109.5 . .
H38 C41B H39 109.5 . .
C40 C42 C15 109.2(6) . .
C39B C42 C15 108.1(7) . .
C40 C42 C41 109.1(8) . .
C15 C42 C41 112.4(6) . .
C40 C42 C39 111.0(8) . .
C15 C42 C39 108.2(6) . .
C41 C42 C39 106.9(7) . .
C39B C42 C41B 110.6(10) . .
C15 C42 C41B 109.2(7) . .
C39B C42 C40B 109.6(11) . .
C15 C42 C40B 112.6(7) . .
C41B C42 C40B 106.6(10) . .
C46 C43 H40 109.5 . .
C46 C43 H41 109.5 . .
H40 C43 H41 109.5 . .
C46 C43 H42 109.5 . .
H40 C43 H42 109.5 . .
H41 C43 H42 109.5 . .
C46 C44 H43 109.5 . .
C46 C44 H44 109.5 . .
H43 C44 H44 109.5 . .
C46 C44 H45 109.5 . .
H43 C44 H45 109.5 . .
H44 C44 H45 109.5 . .
C46 C45 H46 109.5 . .
C46 C45 H47 109.5 . .
H46 C45 H47 109.5 . .
C46 C45 H48 109.5 . .
H46 C45 H48 109.5 . .
H47 C45 H48 109.5 . .
C45 C46 C22 112.1(4) . .
C45 C46 C44 108.0(5) . .
C22 C46 C44 110.5(4) . .
C45 C46 C43 108.9(4) . .
C22 C46 C43 108.4(4) . .
C44 C46 C43 109.0(5) . .
C50 C47 H49 109.5 . .
C50 C47 H50 109.5 . .
H49 C47 H50 109.5 . .
C50 C47 H51 109.5 . .
H49 C47 H51 109.5 . .
H50 C47 H51 109.5 . .
C50 C48 H52 109.5 . .
C50 C48 H53 109.5 . .
H52 C48 H53 109.5 . .
C50 C48 H54 109.5 . .
H52 C48 H54 109.5 . .
H53 C48 H54 109.5 . .
C50 C49B H55 109.5 . .
C50 C49B H56 109.5 . .
H55 C49B H56 109.5 . .
C50 C49B H57 109.5 . .
H55 C49B H57 109.5 . .
H56 C49B H57 109.5 . .
C47 C50 C48 108.7(7) . .
C47 C50 C49B 107.9(6) . .
C48 C50 C49B 110.5(6) . .
C47 C50 C28 110.8(5) . .
C48 C50 C28 107.3(6) . .
C49B C50 C28 111.7(5) . .
C168 C71 Cl2 121.2(14) . .
C72 C71 Cl2 112.6(8) . .
C72 C71 H58 109.1 . .
Cl2 C71 H58 109.1 . .
C72 C71 H59 109.1 . .
Cl2 C71 H59 109.1 . .
H58 C71 H59 107.8 . .
C168 C71 H60 107.0 . .
Cl2 C71 H60 107.0 . .
C168 C71 H61 107.0 . .
Cl2 C71 H61 107.0 . .
H60 C71 H61 106.8 . .
C31 N1 C34 106.7(4) . .
C31 N1 C4 119.7(4) . .
C34 N1 C4 131.4(4) . .
C71 C72 Cl1 112.6(7) . .
C71 C72 H62 109.1 . .
Cl1 C72 H62 109.1 . .
C71 C72 H63 109.1 . .
Cl1 C72 H63 109.1 . .
H62 C72 H63 107.8 . .
C163 C163 Cl21 86(3) 2_676 .
C163 C163 H74 114.3 2_676 .
Cl21 C163 H74 114.3 . .
C163 C163 H75 114.3 2_676 .
Cl21 C163 H75 114.3 . .
H74 C163 H75 111.5 . .
C165 C164 Cl22 98(3) . .
C165 C164 H64 112.2 . .
Cl22 C164 H64 112.1 . .
C165 C164 H65 112.2 . .
Cl22 C164 H65 112.1 . .
H64 C164 H65 109.8 . .
C164 C165 Cl23 109(3) . .
C164 C165 H66 109.9 . .
Cl23 C165 H66 109.8 . .
C164 C165 H67 109.9 . .
Cl23 C165 H67 109.8 . .
H66 C165 H67 108.3 . .
C167 C166 Cl25 151(5) . .
C167 C166 H68 99.0 . .
Cl25 C166 H68 98.9 . .
C167 C166 H69 98.8 . .
Cl25 C166 H69 98.9 . .
H68 C166 H69 103.9 . .
C166 C167 Cl24 128(5) . .
C166 C167 H70 105.2 . .
Cl24 C167 H70 105.2 . .
C166 C167 H71 105.3 . .
Cl24 C167 H71 105.3 . .
H70 C167 H71 105.9 . .
C71 C168 Cl1 117(3) . .
C71 C168 H72 108.1 . .
Cl1 C168 H72 108.1 . .
C71 C168 H73 108.1 . .
Cl1 C168 H73 108.1 . .
H72 C168 H73 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.903(5) .
Br2 C30 1.912(6) .
Br3 C17 1.910(5) .
C1 C2 1.372(7) .
C1 C6 1.390(8) .
C2 C3 1.398(8) .
C2 H1 0.9500 .
C3 C4 1.417(8) .
C3 C12 1.474(7) .
C4 C5 1.393(7) .
C4 N1 1.412(7) .
C5 C6 1.374(8) .
C5 H2 0.9500 .
C6 H3 0.9500 .
C7 C8 1.391(7) .
C7 C12 1.400(8) .
C7 H4 0.9500 .
C8 C9 1.396(7) .
C8 C38 1.535(8) .
C9 C10 1.399(8) .
C9 H5 0.9500 .
C10 C11 1.408(7) .
C10 C13 1.472(7) .
C11 C31 1.404(8) .
C11 C12 1.415(7) .
C13 C14 1.408(7) .
C13 C18 1.434(8) .
C14 C15 1.383(8) .
C14 H6 0.9500 .
C15 C16 1.396(8) .
C15 C42 1.534(7) .
C16 C17 1.380(7) .
C16 H7 0.9500 .
C17 C18 1.416(8) .
C18 C32 1.448(7) .
C19 C20 1.402(7) .
C19 C24 1.418(7) .
C19 C33 1.452(7) .
C20 C21 1.380(7) .
C20 H8 0.9500 .
C21 C22 1.397(7) .
C21 H9 0.9500 .
C22 C23 1.390(7) .
C22 C46 1.529(7) .
C23 C24 1.401(7) .
C23 H10 0.9500 .
C24 C26 1.476(7) .
C25 C30 1.417(7) .
C25 C26 1.424(7) .
C25 C34 1.433(7) .
C26 C27 1.403(7) .
C27 C28 1.389(8) .
C27 H11 0.9500 .
C28 C29 1.402(8) .
C28 C50 1.538(8) .
C29 C30 1.365(8) .
C29 H12 0.9500 .
C31 C32 1.378(7) .
C31 N1 1.384(6) .
C32 C33 1.453(7) .
C33 C34 1.403(7) .
C34 N1 1.401(7) .
C35 C38 1.530(8) .
C35 H13 0.9800 .
C35 H14 0.9800 .
C35 H15 0.9800 .
C36 C38 1.542(8) .
C36 H16 0.9800 .
C36 H17 0.9800 .
C36 H18 0.9800 .
C37 C38 1.534(8) .
C37 H19 0.9800 .
C37 H20 0.9800 .
C37 H21 0.9800 .
C39 C42 1.544(13) .
C39 H22 0.9800 .
C39 H23 0.9800 .
C39 H24 0.9800 .
C40 C42 1.499(13) .
C40 H25 0.9800 .
C40 H26 0.9800 .
C40 H27 0.9800 .
C41 C42 1.540(12) .
C41 H28 0.9800 .
C41 H29 0.9800 .
C41 H30 0.9800 .
C39B C42 1.509(18) .
C39B H31 0.9800 .
C39B H32 0.9800 .
C39B H33 0.9800 .
C40B C42 1.546(17) .
C40B H34 0.9800 .
C40B H35 0.9800 .
C40B H36 0.9800 .
C41B C42 1.546(17) .
C41B H37 0.9800 .
C41B H38 0.9800 .
C41B H39 0.9800 .
C43 C46 1.539(7) .
C43 H40 0.9800 .
C43 H41 0.9800 .
C43 H42 0.9800 .
C44 C46 1.537(8) .
C44 H43 0.9800 .
C44 H44 0.9800 .
C44 H45 0.9800 .
C45 C46 1.527(7) .
C45 H46 0.9800 .
C45 H47 0.9800 .
C45 H48 0.9800 .
C47 C50 1.509(11) .
C47 H49 0.9800 .
C47 H50 0.9800 .
C47 H51 0.9800 .
C48 C50 1.511(12) .
C48 H52 0.9800 .
C48 H53 0.9800 .
C48 H54 0.9800 .
C49B C50 1.517(8) .
C49B H55 0.9800 .
C49B H56 0.9800 .
C49B H57 0.9800 .
C71 C168 1.37(5) .
C71 C72 1.507(14) .
C71 Cl2 1.766(11) .
C71 H58 0.9900 .
C71 H59 0.9900 .
C71 H60 0.9900 .
C71 H61 0.9900 .
Cl1 C72 1.722(11) .
Cl1 C168 1.78(3) .
C72 H62 0.9900 .
C72 H63 0.9900 .
Cl21 C163 2.11(3) .
C163 C163 1.13(3) 2_676
C163 H74 0.9900 .
C163 H75 0.9900 .
Cl22 C164 1.972(19) .
Cl23 C165 1.87(5) .
C164 C165 1.21(3) .
C164 H64 0.9900 .
C164 H65 0.9900 .
C165 H66 0.9900 .
C165 H67 0.9900 .
Cl24 C167 2.02(6) .
Cl25 C166 1.71(5) .
C166 C167 1.28(10) .
C166 H68 0.9900 .
C166 H69 0.9900 .
C167 H70 0.9900 .
C167 H71 0.9900 .
C168 H72 0.9900 .
C168 H73 0.9900 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -4.9(9) . . . .
Br1 C1 C2 C3 176.9(4) . . . .
C1 C2 C3 C4 -1.2(8) . . . .
C1 C2 C3 C12 174.5(5) . . . .
C2 C3 C4 C5 7.1(8) . . . .
C12 C3 C4 C5 -168.6(5) . . . .
C2 C3 C4 N1 -175.3(5) . . . .
C12 C3 C4 N1 9.0(8) . . . .
N1 C4 C5 C6 175.3(5) . . . .
C3 C4 C5 C6 -7.2(8) . . . .
C4 C5 C6 C1 1.2(8) . . . .
C2 C1 C6 C5 4.9(9) . . . .
Br1 C1 C6 C5 -176.8(4) . . . .
C12 C7 C8 C9 2.8(8) . . . .
C12 C7 C8 C38 -176.1(5) . . . .
C7 C8 C9 C10 -2.5(8) . . . .
C38 C8 C9 C10 176.5(5) . . . .
C8 C9 C10 C11 -0.8(8) . . . .
C8 C9 C10 C13 -176.4(5) . . . .
C9 C10 C11 C31 -177.0(5) . . . .
C13 C10 C11 C31 -1.1(8) . . . .
C9 C10 C11 C12 4.0(8) . . . .
C13 C10 C11 C12 179.9(5) . . . .
C8 C7 C12 C11 0.2(8) . . . .
C8 C7 C12 C3 -176.6(5) . . . .
C31 C11 C12 C7 177.3(5) . . . .
C10 C11 C12 C7 -3.7(8) . . . .
C31 C11 C12 C3 -5.7(8) . . . .
C10 C11 C12 C3 173.3(5) . . . .
C2 C3 C12 C7 3.3(9) . . . .
C4 C3 C12 C7 178.9(5) . . . .
C2 C3 C12 C11 -173.5(5) . . . .
C4 C3 C12 C11 2.1(8) . . . .
C9 C10 C13 C14 -3.8(8) . . . .
C11 C10 C13 C14 -179.3(5) . . . .
C9 C10 C13 C18 172.3(5) . . . .
C11 C10 C13 C18 -3.3(8) . . . .
C18 C13 C14 C15 -3.8(8) . . . .
C10 C13 C14 C15 172.3(5) . . . .
C13 C14 C15 C16 -6.0(8) . . . .
C13 C14 C15 C42 176.6(5) . . . .
C14 C15 C16 C17 6.0(8) . . . .
C42 C15 C16 C17 -176.6(5) . . . .
C15 C16 C17 C18 4.0(9) . . . .
C15 C16 C17 Br3 -167.2(4) . . . .
C16 C17 C18 C13 -13.3(8) . . . .
Br3 C17 C18 C13 157.4(4) . . . .
C16 C17 C18 C32 172.9(5) . . . .
Br3 C17 C18 C32 -16.3(8) . . . .
C14 C13 C18 C17 12.9(7) . . . .
C10 C13 C18 C17 -163.1(5) . . . .
C14 C13 C18 C32 -172.8(5) . . . .
C10 C13 C18 C32 11.2(8) . . . .
C24 C19 C20 C21 -2.4(8) . . . .
C33 C19 C20 C21 -172.3(5) . . . .
C19 C20 C21 C22 1.1(8) . . . .
C20 C21 C22 C23 0.8(8) . . . .
C20 C21 C22 C46 176.7(5) . . . .
C21 C22 C23 C24 -1.4(8) . . . .
C46 C22 C23 C24 -177.5(5) . . . .
C22 C23 C24 C19 0.1(8) . . . .
C22 C23 C24 C26 178.7(5) . . . .
C20 C19 C24 C23 1.8(7) . . . .
C33 C19 C24 C23 172.0(5) . . . .
C20 C19 C24 C26 -176.8(5) . . . .
C33 C19 C24 C26 -6.6(7) . . . .
C30 C25 C26 C27 9.6(8) . . . .
C34 C25 C26 C27 -177.3(5) . . . .
C30 C25 C26 C24 -167.8(5) . . . .
C34 C25 C26 C24 5.2(7) . . . .
C23 C24 C26 C27 14.7(8) . . . .
C19 C24 C26 C27 -166.8(5) . . . .
C23 C24 C26 C25 -167.9(5) . . . .
C19 C24 C26 C25 10.6(8) . . . .
C25 C26 C27 C28 -1.4(9) . . . .
C24 C26 C27 C28 176.0(5) . . . .
C26 C27 C28 C29 -6.7(9) . . . .
C26 C27 C28 C50 175.4(6) . . . .
C27 C28 C29 C30 6.1(9) . . . .
C50 C28 C29 C30 -176.0(6) . . . .
C28 C29 C30 C25 2.5(10) . . . .
C28 C29 C30 Br2 -167.0(5) . . . .
C26 C25 C30 C29 -10.4(8) . . . .
C34 C25 C30 C29 177.3(6) . . . .
C26 C25 C30 Br2 158.5(4) . . . .
C34 C25 C30 Br2 -13.8(8) . . . .
C10 C11 C31 C32 -3.0(8) . . . .
C12 C11 C31 C32 176.0(5) . . . .
C10 C11 C31 N1 179.0(5) . . . .
C12 C11 C31 N1 -2.0(8) . . . .
N1 C31 C32 C18 -170.8(5) . . . .
C11 C31 C32 C18 11.0(8) . . . .
N1 C31 C32 C33 6.2(6) . . . .
C11 C31 C32 C33 -172.0(5) . . . .
C17 C18 C32 C31 159.0(5) . . . .
C13 C18 C32 C31 -14.6(7) . . . .
C17 C18 C32 C33 -16.7(10) . . . .
C13 C18 C32 C33 169.7(6) . . . .
C20 C19 C33 C34 156.5(5) . . . .
C24 C19 C33 C34 -13.2(7) . . . .
C20 C19 C33 C32 -6.3(9) . . . .
C24 C19 C33 C32 -176.1(6) . . . .
C31 C32 C33 C34 -10.3(6) . . . .
C18 C32 C33 C34 165.8(6) . . . .
C31 C32 C33 C19 153.9(6) . . . .
C18 C32 C33 C19 -30.1(11) . . . .
C19 C33 C34 N1 -156.3(5) . . . .
C32 C33 C34 N1 10.8(6) . . . .
C19 C33 C34 C25 30.3(7) . . . .
C32 C33 C34 C25 -162.6(5) . . . .
C30 C25 C34 N1 -25.6(9) . . . .
C26 C25 C34 N1 162.2(5) . . . .
C30 C25 C34 C33 146.1(6) . . . .
C26 C25 C34 C33 -26.1(8) . . . .
C7 C8 C38 C35 -120.1(6) . . . .
C9 C8 C38 C35 60.9(7) . . . .
C7 C8 C38 C37 0.9(8) . . . .
C9 C8 C38 C37 -178.1(5) . . . .
C7 C8 C38 C36 120.4(6) . . . .
C9 C8 C38 C36 -58.5(7) . . . .
C14 C15 C42 C40 61.4(9) . . . .
C16 C15 C42 C40 -115.9(8) . . . .
C14 C15 C42 C39B -113.3(10) . . . .
C16 C15 C42 C39B 69.5(10) . . . .
C14 C15 C42 C41 -177.4(7) . . . .
C16 C15 C42 C41 5.4(9) . . . .
C14 C15 C42 C39 -59.5(8) . . . .
C16 C15 C42 C39 123.2(7) . . . .
C14 C15 C42 C41B 126.3(9) . . . .
C16 C15 C42 C41B -51.0(10) . . . .
C14 C15 C42 C40B 8.0(11) . . . .
C16 C15 C42 C40B -169.3(10) . . . .
C23 C22 C46 C45 -176.4(5) . . . .
C21 C22 C46 C45 7.8(7) . . . .
C23 C22 C46 C44 -55.9(6) . . . .
C21 C22 C46 C44 128.3(5) . . . .
C23 C22 C46 C43 63.4(6) . . . .
C21 C22 C46 C43 -112.4(6) . . . .
C27 C28 C50 C47 40.1(9) . . . .
C29 C28 C50 C47 -137.7(7) . . . .
C27 C28 C50 C48 -78.4(8) . . . .
C29 C28 C50 C48 103.8(8) . . . .
C27 C28 C50 C49B 160.4(6) . . . .
C29 C28 C50 C49B -17.4(9) . . . .
C32 C31 N1 C34 0.3(6) . . . .
C11 C31 N1 C34 178.5(5) . . . .
C32 C31 N1 C4 -164.7(5) . . . .
C11 C31 N1 C4 13.5(8) . . . .
C33 C34 N1 C31 -7.0(6) . . . .
C25 C34 N1 C31 165.4(6) . . . .
C33 C34 N1 C4 155.6(5) . . . .
C25 C34 N1 C4 -31.9(9) . . . .
C5 C4 N1 C31 160.9(5) . . . .
C3 C4 N1 C31 -16.7(7) . . . .
C5 C4 N1 C34 0.1(9) . . . .
C3 C4 N1 C34 -177.4(5) . . . .
C168 C71 C72 Cl1 -46.6(17) . . . .
Cl2 C71 C72 Cl1 66.2(10) . . . .
C168 Cl1 C72 C71 40.8(16) . . . .
Cl22 C164 C165 Cl23 -169(2) . . . .
Cl25 C166 C167 Cl24 106(9) . . . .
C72 C71 C168 Cl1 46.9(17) . . . .
Cl2 C71 C168 Cl1 -49(3) . . . .
C72 Cl1 C168 C71 -48(2) . . . .
