#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/59/4025949.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_4025949
loop_
_publ_author_name
'Zhiying Jia'
'Shi Li'
'Kiyohiko Nakajima'
'Ken-ichiro Kanno'
'Tamotsu Takahashi'
_publ_section_title
;
 Preparation of 6,13-Bis(trimethylsilyl)pentacene and Formation of
 Second-Ring Diels-Alder Adduct of Pentacene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              293
_journal_page_last               296
_journal_paper_doi               10.1021/jo101774d
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C32 H20 O2, C H Cl3 '
_chemical_formula_sum            'C33 H21 Cl3 O2'
_chemical_formula_weight         555.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.575(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.650(4)
_cell_length_b                   14.152(5)
_cell_length_c                   15.800(6)
_cell_measurement_reflns_used    11589
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2630.4(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25301
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5985
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1044P)²+0.1119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                2748
_reflns_number_total             5985
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jo101774d_si_002.cif
_cod_data_source_block           '_tt177r'
_cod_original_formula_sum        'C33 H21 Cl3 O2 '
_cod_database_code               4025949
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Cl(1) Cl 0.96439(17) 0.70509(16) 0.21435(17) 0.1728(9) Uani 1.00 1 d
Cl(2) Cl 0.99697(14) 0.61121(10) 0.37962(11) 0.1134(5) Uani 1.00 1 d
Cl(3) Cl 0.97379(13) 0.50007(12) 0.22321(11) 0.1229(5) Uani 1.00 1 d
O(1) O 1.2382(2) 0.1542(2) 0.2328(2) 0.0764(8) Uani 1.00 1 d
O(2) O 0.9447(2) 0.20451(18) 0.4034(2) 0.0799(8) Uani 1.00 1 d
C(1) C 0.8676(2) 0.1043(2) 0.2319(2) 0.0467(7) Uani 1.00 1 d
C(2) C 0.8603(2) 0.1863(2) 0.1685(2) 0.0448(7) Uani 1.00 1 d
C(3) C 0.7879(2) 0.2609(2) 0.1507(2) 0.0467(7) Uani 1.00 1 d
C(4) C 0.7915(2) 0.3323(2) 0.0890(2) 0.0447(7) Uani 1.00 1 d
C(5) C 0.7170(2) 0.4094(2) 0.0679(2) 0.0497(8) Uani 1.00 1 d
C(6) C 0.7239(2) 0.4809(2) 0.0101(2) 0.0520(8) Uani 1.00 1 d
C(7) C 0.6523(3) 0.5620(2) -0.0084(3) 0.0664(10) Uani 1.00 1 d
C(8) C 0.6629(4) 0.6324(2) -0.0622(3) 0.0791(12) Uani 1.00 1 d
C(9) C 0.7450(4) 0.6272(2) -0.1020(3) 0.0767(12) Uani 1.00 1 d
C(10) C 0.8146(3) 0.5515(2) -0.0882(2) 0.0631(9) Uani 1.00 1 d
C(11) C 0.8074(2) 0.4753(2) -0.0308(2) 0.0500(7) Uani 1.00 1 d
C(12) C 0.8797(2) 0.3966(2) -0.0124(2) 0.0496(7) Uani 1.00 1 d
C(13) C 0.8739(2) 0.3258(2) 0.0462(2) 0.0432(7) Uani 1.00 1 d
C(14) C 0.9472(2) 0.2454(2) 0.0658(2) 0.0444(7) Uani 1.00 1 d
C(15) C 0.9392(2) 0.1773(2) 0.1226(2) 0.0435(7) Uani 1.00 1 d
C(16) C 1.0085(2) 0.0873(2) 0.1489(2) 0.0428(7) Uani 1.00 1 d
C(17) C 0.9258(2) 0.0061(2) 0.1309(2) 0.0485(7) Uani 1.00 1 d
C(18) C 0.9179(3) -0.0703(2) 0.0747(2) 0.0568(9) Uani 1.00 1 d
C(19) C 0.8337(3) -0.1374(2) 0.0628(3) 0.0697(10) Uani 1.00 1 d
C(20) C 0.7599(3) -0.1281(2) 0.1086(3) 0.0738(12) Uani 1.00 1 d
C(21) C 0.7683(3) -0.0531(2) 0.1660(3) 0.0616(9) Uani 1.00 1 d
C(22) C 0.8505(2) 0.0151(2) 0.1772(2) 0.0504(8) Uani 1.00 1 d
C(23) C 0.9924(2) 0.1048(2) 0.3030(2) 0.0467(7) Uani 1.00 1 d
C(24) C 1.0767(2) 0.0919(2) 0.2530(2) 0.0465(7) Uani 1.00 1 d
C(25) C 1.1693(2) 0.1650(2) 0.2694(2) 0.0523(8) Uani 1.00 1 d
C(26) C 1.1753(2) 0.2493(2) 0.3265(2) 0.0504(7) Uani 1.00 1 d
C(27) C 1.2563(3) 0.3179(2) 0.3364(2) 0.0646(10) Uani 1.00 1 d
C(28) C 1.2630(3) 0.3958(3) 0.3887(3) 0.0768(12) Uani 1.00 1 d
C(29) C 1.1903(3) 0.4070(3) 0.4340(3) 0.0764(11) Uani 1.00 1 d
C(30) C 1.1094(3) 0.3405(2) 0.4260(2) 0.0687(10) Uani 1.00 1 d
C(31) C 1.1001(2) 0.2607(2) 0.3722(2) 0.0498(7) Uani 1.00 1 d
C(32) C 1.0090(2) 0.1915(2) 0.3630(2) 0.0518(8) Uani 1.00 1 d
C(33) C 1.0233(3) 0.6077(3) 0.2801(3) 0.0821(13) Uani 1.00 1 d
H(1) H 0.816(2) 0.117(2) 0.269(2) 0.058(8) Uiso 1.00 1 d
H(2) H 0.738(2) 0.269(2) 0.186(2) 0.049(8) Uiso 1.00 1 d
H(3) H 0.656(2) 0.414(2) 0.094(2) 0.058(9) Uiso 1.00 1 d
H(4) H 0.596(3) 0.569(2) 0.016(2) 0.078(12) Uiso 1.00 1 d
H(5) H 0.614(3) 0.684(3) -0.071(3) 0.093(13) Uiso 1.00 1 d
H(6) H 0.753(3) 0.672(2) -0.141(2) 0.079(12) Uiso 1.00 1 d
H(7) H 0.868(3) 0.545(2) -0.112(2) 0.075(12) Uiso 1.00 1 d
H(8) H 0.934(2) 0.394(2) -0.045(2) 0.052(8) Uiso 1.00 1 d
H(9) H 1.003(2) 0.2403(19) 0.036(2) 0.043(7) Uiso 1.00 1 d
H(10) H 1.062(2) 0.0814(17) 0.1156(19) 0.035(6) Uiso 1.00 1 d
H(11) H 0.971(2) -0.075(2) 0.046(2) 0.059(9) Uiso 1.00 1 d
H(12) H 0.830(3) -0.191(3) 0.024(3) 0.092(13) Uiso 1.00 1 d
H(13) H 0.708(3) -0.168(3) 0.101(3) 0.086(13) Uiso 1.00 1 d
H(14) H 0.720(2) -0.048(2) 0.200(2) 0.052(8) Uiso 1.00 1 d
H(15) H 1.001(2) 0.053(2) 0.341(2) 0.052(8) Uiso 1.00 1 d
H(16) H 1.115(2) 0.034(2) 0.271(2) 0.048(8) Uiso 1.00 1 d
H(17) H 1.301(2) 0.303(2) 0.306(2) 0.058(9) Uiso 1.00 1 d
H(18) H 1.314(3) 0.442(2) 0.397(2) 0.079(11) Uiso 1.00 1 d
H(19) H 1.199(3) 0.457(3) 0.477(3) 0.097(14) Uiso 1.00 1 d
H(20) H 1.057(3) 0.347(2) 0.454(2) 0.074(11) Uiso 1.00 1 d
H(21) H 1.097(3) 0.605(2) 0.289(2) 0.078(11) Uiso 1.00 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, 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_publ_flag
C(2) C(1) C(22) 107.6(3) yes
C(2) C(1) C(23) 105.7(2) yes
C(22) C(1) C(23) 108.1(2) yes
C(1) C(2) C(3) 127.3(3) yes
C(1) C(2) C(15) 112.4(2) yes
C(3) C(2) C(15) 120.3(3) yes
C(2) C(3) C(4) 120.5(3) yes
C(3) C(4) C(5) 122.0(3) yes
C(3) C(4) C(13) 119.4(2) yes
C(5) C(4) C(13) 118.6(3) yes
C(4) C(5) C(6) 121.7(3) yes
C(5) C(6) C(7) 122.2(3) yes
C(5) C(6) C(11) 119.5(2) yes
C(7) C(6) C(11) 118.3(3) yes
C(6) C(7) C(8) 121.4(4) yes
C(7) C(8) C(9) 120.4(4) yes
C(8) C(9) C(10) 121.1(4) yes
C(9) C(10) C(11) 120.6(4) yes
C(6) C(11) C(10) 118.2(3) yes
C(6) C(11) C(12) 119.0(3) yes
C(10) C(11) C(12) 122.8(3) yes
C(11) C(12) C(13) 121.5(3) yes
C(4) C(13) C(12) 119.6(2) yes
C(4) C(13) C(14) 118.3(2) yes
C(12) C(13) C(14) 122.1(3) yes
C(13) C(14) C(15) 120.9(3) yes
C(2) C(15) C(14) 120.5(2) yes
C(2) C(15) C(16) 112.0(2) yes
C(14) C(15) C(16) 127.4(3) yes
C(15) C(16) C(17) 107.3(2) yes
C(15) C(16) C(24) 107.2(2) yes
C(17) C(16) C(24) 108.0(2) yes
C(16) C(17) C(18) 126.9(3) yes
C(16) C(17) C(22) 112.9(2) yes
C(18) C(17) C(22) 120.2(3) yes
C(17) C(18) C(19) 119.6(4) yes
C(18) C(19) C(20) 119.8(4) yes
C(19) C(20) C(21) 121.1(3) yes
C(20) C(21) C(22) 119.6(4) yes
C(1) C(22) C(17) 113.2(2) yes
C(1) C(22) C(21) 127.1(3) yes
C(17) C(22) C(21) 119.6(3) yes
C(1) C(23) C(24) 109.6(2) yes
C(1) C(23) C(32) 108.8(2) yes
C(24) C(23) C(32) 116.7(2) yes
C(16) C(24) C(23) 109.0(2) yes
C(16) C(24) C(25) 107.7(2) yes
C(23) C(24) C(25) 117.7(2) yes
O(1) C(25) C(24) 118.4(3) yes
O(1) C(25) C(26) 120.3(3) yes
C(24) C(25) C(26) 121.2(3) yes
C(25) C(26) C(27) 120.4(3) yes
C(25) C(26) C(31) 121.1(2) yes
C(27) C(26) C(31) 118.6(3) yes
C(26) C(27) C(28) 121.2(4) yes
C(27) C(28) C(29) 120.5(4) yes
C(28) C(29) C(30) 119.9(4) yes
C(29) C(30) C(31) 120.6(4) yes
C(26) C(31) C(30) 119.2(3) yes
C(26) C(31) C(32) 121.7(3) yes
C(30) C(31) C(32) 119.0(3) yes
O(2) C(32) C(23) 118.9(3) yes
O(2) C(32) C(31) 119.7(3) yes
C(23) C(32) C(31) 121.4(3) yes
Cl(1) C(33) Cl(2) 110.0(2) yes
Cl(1) C(33) Cl(3) 113.0(2) yes
Cl(2) C(33) Cl(3) 109.8(2) yes
C(2) C(1) H(1) 109.9(16) no
C(22) C(1) H(1) 118.8(16) no
C(23) C(1) H(1) 105.9(16) no
C(2) C(3) H(2) 119.8(16) no
C(4) C(3) H(2) 119.5(16) no
C(4) C(5) H(3) 120.5(17) no
C(6) C(5) H(3) 117.8(17) no
C(6) C(7) H(4) 122(2) no
C(8) C(7) H(4) 117(2) no
C(7) C(8) H(5) 117(3) no
C(9) C(8) H(5) 123(3) no
C(8) C(9) H(6) 124(2) no
C(10) C(9) H(6) 115(2) no
C(9) C(10) H(7) 125(2) no
C(11) C(10) H(7) 115(2) no
C(11) C(12) H(8) 116.0(16) no
C(13) C(12) H(8) 122.5(16) no
C(13) C(14) H(9) 118.4(16) no
C(15) C(14) H(9) 120.7(15) no
C(15) C(16) H(10) 111.1(14) no
C(17) C(16) H(10) 113.1(14) no
C(24) C(16) H(10) 110.0(14) no
C(17) C(18) H(11) 118.4(19) no
C(19) C(18) H(11) 122.0(19) no
C(18) C(19) H(12) 119(3) no
C(20) C(19) H(12) 121(3) no
C(19) C(20) H(13) 120(3) no
C(21) C(20) H(13) 119(3) no
C(20) C(21) H(14) 121.5(18) no
C(22) C(21) H(14) 118.8(18) no
C(1) C(23) H(15) 108.0(18) no
C(24) C(23) H(15) 107(2) no
C(32) C(23) H(15) 106(2) no
C(16) C(24) H(16) 108(2) no
C(23) C(24) H(16) 109(2) no
C(25) C(24) H(16) 105.4(18) no
C(26) C(27) H(17) 111(2) no
C(28) C(27) H(17) 128(2) no
C(27) C(28) H(18) 124(3) no
C(29) C(28) H(18) 116(3) no
C(28) C(29) H(19) 122(3) no
C(30) C(29) H(19) 118(3) no
C(29) C(30) H(20) 122(2) no
C(31) C(30) H(20) 117(2) no
Cl(1) C(33) H(21) 109(2) no
Cl(2) C(33) H(21) 113(3) no
Cl(3) C(33) H(21) 102(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(33) 1.721(5) yes
Cl(2) C(33) 1.724(6) yes
Cl(3) C(33) 1.763(4) yes
O(1) C(25) 1.220(5) yes
O(2) C(32) 1.219(5) yes
C(1) C(2) 1.514(4) yes
C(1) C(22) 1.501(4) yes
C(1) C(23) 1.565(3) yes
C(2) C(3) 1.357(4) yes
C(2) C(15) 1.439(5) yes
C(3) C(4) 1.416(4) yes
C(4) C(5) 1.399(4) yes
C(4) C(13) 1.438(5) yes
C(5) C(6) 1.388(5) yes
C(6) C(7) 1.424(4) yes
C(6) C(11) 1.429(5) yes
C(7) C(8) 1.349(6) yes
C(8) C(9) 1.400(8) yes
C(9) C(10) 1.353(5) yes
C(10) C(11) 1.434(5) yes
C(11) C(12) 1.401(4) yes
C(12) C(13) 1.384(4) yes
C(13) C(14) 1.429(4) yes
C(14) C(15) 1.346(4) yes
C(15) C(16) 1.515(4) yes
C(16) C(17) 1.508(4) yes
C(16) C(24) 1.552(4) yes
C(17) C(18) 1.379(5) yes
C(17) C(22) 1.404(5) yes
C(18) C(19) 1.387(5) yes
C(19) C(20) 1.381(8) yes
C(20) C(21) 1.376(6) yes
C(21) C(22) 1.381(4) yes
C(23) C(24) 1.553(5) yes
C(23) C(32) 1.518(4) yes
C(24) C(25) 1.512(4) yes
C(25) C(26) 1.480(4) yes
C(26) C(27) 1.378(5) yes
C(26) C(31) 1.398(5) yes
C(27) C(28) 1.362(6) yes
C(28) C(29) 1.366(8) yes
C(29) C(30) 1.361(6) yes
C(30) C(31) 1.392(5) yes
C(31) C(32) 1.478(4) yes
C(1) H(1) 1.04(4) no
C(3) H(2) 0.99(3) no
C(5) H(3) 1.00(4) no
C(7) H(4) 0.94(5) no
C(8) H(5) 0.93(4) no
C(9) H(6) 0.92(4) no
C(10) H(7) 0.89(4) no
C(12) H(8) 0.99(4) no
C(14) H(9) 0.98(3) no
C(16) H(10) 1.00(3) no
C(18) H(11) 0.94(4) no
C(19) H(12) 0.96(4) no
C(20) H(13) 0.84(4) no
C(21) H(14) 0.95(4) no
C(23) H(15) 0.92(3) no
C(24) H(16) 0.94(3) no
C(27) H(17) 0.89(4) no
C(28) H(18) 0.90(4) no
C(29) H(19) 0.97(5) no
C(30) H(20) 0.93(4) no
C(33) H(21) 0.88(4) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) Cl(2) 2.822(3) .
Cl(1) Cl(3) 2.905(2) .
Cl(1) C(19) 3.245(4) 1_565
Cl(1) C(20) 3.446(4) 1_565
Cl(2) Cl(1) 2.822(3) .
Cl(2) Cl(3) 2.852(2) .
Cl(3) Cl(1) 2.905(2) .
Cl(3) Cl(2) 2.852(2) .
Cl(3) C(4) 3.443(3) .
Cl(3) C(5) 3.515(3) .
Cl(3) C(13) 3.592(3) .
O(1) C(15) 3.549(3) .
O(1) C(16) 2.875(3) .
O(1) C(24) 2.352(4) .
O(1) C(26) 2.346(4) .
O(1) C(27) 2.797(5) .
O(1) C(33) 3.167(5) 2_745
O(2) C(1) 2.891(4) .
O(2) C(2) 3.474(4) .
O(2) C(7) 3.134(5) 2_645
O(2) C(8) 3.420(7) 2_645
O(2) C(20) 3.462(5) 2_655
O(2) C(23) 2.363(5) .
O(2) C(30) 2.762(5) .
O(2) C(31) 2.336(5) .
C(1) O(2) 2.891(4) .
C(1) C(3) 2.574(4) .
C(1) C(15) 2.454(5) .
C(1) C(16) 2.583(5) .
C(1) C(17) 2.426(5) .
C(1) C(21) 2.581(4) .
C(1) C(24) 2.548(4) .
C(1) C(32) 2.507(4) .
C(2) O(2) 3.474(4) .
C(2) C(4) 2.408(4) .
C(2) C(13) 2.811(4) .
C(2) C(14) 2.419(5) .
C(2) C(16) 2.450(4) .
C(2) C(17) 2.812(4) .
C(2) C(21) 3.578(4) .
C(2) C(22) 2.434(4) .
C(2) C(23) 2.455(4) .
C(2) C(24) 2.894(4) .
C(2) C(32) 2.956(4) .
C(3) C(1) 2.574(4) .
C(3) C(5) 2.463(4) .
C(3) C(13) 2.464(5) .
C(3) C(14) 2.810(5) .
C(3) C(15) 2.426(4) .
C(3) C(22) 3.559(4) .
C(3) C(23) 3.576(4) .
C(4) Cl(3) 3.443(3) .
C(4) C(2) 2.408(4) .
C(4) C(6) 2.435(4) .
C(4) C(11) 2.828(4) .
C(4) C(12) 2.440(5) .
C(4) C(14) 2.461(4) .
C(4) C(15) 2.803(4) .
C(5) Cl(3) 3.515(3) .
C(5) C(3) 2.463(4) .
C(5) C(7) 2.462(4) .
C(5) C(11) 2.434(5) .
C(5) C(12) 2.793(5) .
C(5) C(13) 2.440(4) .
C(6) C(4) 2.435(4) .
C(6) C(8) 2.418(5) .
C(6) C(9) 2.799(6) .
C(6) C(10) 2.456(6) .
C(6) C(12) 2.439(5) .
C(6) C(13) 2.819(4) .
C(7) O(2) 3.134(5) 2_655
C(7) C(5) 2.462(4) .
C(7) C(9) 2.385(7) .
C(7) C(10) 2.781(7) .
C(7) C(11) 2.449(5) .
C(8) O(2) 3.420(7) 2_655
C(8) C(6) 2.418(5) .
C(8) C(10) 2.397(7) .
C(8) C(11) 2.805(5) .
C(9) C(6) 2.799(6) .
C(9) C(7) 2.385(7) .
C(9) C(11) 2.421(5) .
C(10) C(6) 2.456(6) .
C(10) C(7) 2.781(7) .
C(10) C(8) 2.397(7) .
C(10) C(12) 2.489(4) .
C(11) C(4) 2.828(4) .
C(11) C(5) 2.434(5) .
C(11) C(7) 2.449(5) .
C(11) C(8) 2.805(5) .
C(11) C(9) 2.421(5) .
C(11) C(13) 2.430(4) .
C(11) C(25) 3.592(4) 4_454
C(12) C(4) 2.440(5) .
C(12) C(5) 2.793(5) .
C(12) C(6) 2.439(5) .
C(12) C(10) 2.489(4) .
C(12) C(14) 2.462(4) .
C(12) C(26) 3.547(4) 4_454
C(13) Cl(3) 3.592(3) .
C(13) C(2) 2.811(4) .
C(13) C(3) 2.464(5) .
C(13) C(5) 2.440(4) .
C(13) C(6) 2.819(4) .
C(13) C(11) 2.430(4) .
C(13) C(15) 2.414(4) .
C(14) C(2) 2.419(5) .
C(14) C(3) 2.810(5) .
C(14) C(4) 2.461(4) .
C(14) C(12) 2.462(4) .
C(14) C(16) 2.566(4) .
C(14) C(17) 3.578(4) .
C(14) C(24) 3.548(4) .
C(14) C(25) 3.590(3) .
C(14) C(28) 3.529(5) 4_454
C(15) O(1) 3.549(3) .
C(15) C(1) 2.454(5) .
C(15) C(3) 2.426(4) .
C(15) C(4) 2.803(4) .
C(15) C(13) 2.414(4) .
C(15) C(17) 2.435(4) .
C(15) C(18) 3.574(4) .
C(15) C(22) 2.826(4) .
C(15) C(23) 2.866(4) .
C(15) C(24) 2.468(4) .
C(15) C(25) 2.986(3) .
C(15) C(32) 3.575(5) .
C(16) O(1) 2.875(3) .
C(16) C(1) 2.583(5) .
C(16) C(2) 2.450(4) .
C(16) C(14) 2.566(4) .
C(16) C(18) 2.583(4) .
C(16) C(22) 2.428(5) .
C(16) C(23) 2.528(5) .
C(16) C(25) 2.475(3) .
C(17) C(1) 2.426(5) .
C(17) C(2) 2.812(4) .
C(17) C(14) 3.578(4) .
C(17) C(15) 2.435(4) .
C(17) C(19) 2.391(4) .
C(17) C(20) 2.756(5) .
C(17) C(21) 2.407(5) .
C(17) C(23) 2.892(4) .
C(17) C(24) 2.475(4) .
C(18) C(15) 3.574(4) .
C(18) C(16) 2.583(4) .
C(18) C(20) 2.394(6) .
C(18) C(21) 2.780(6) .
C(18) C(22) 2.413(5) .
C(19) Cl(1) 3.245(4) 1_545
C(19) C(17) 2.391(4) .
C(19) C(21) 2.400(7) .
C(19) C(22) 2.772(5) .
C(20) Cl(1) 3.446(4) 1_545
C(20) O(2) 3.462(5) 2_645
C(20) C(17) 2.756(5) .
C(20) C(18) 2.394(6) .
C(20) C(22) 2.383(4) .
C(21) C(1) 2.581(4) .
C(21) C(2) 3.578(4) .
C(21) C(17) 2.407(5) .
C(21) C(18) 2.780(6) .
C(21) C(19) 2.400(7) .
C(22) C(2) 2.434(4) .
C(22) C(3) 3.559(4) .
C(22) C(15) 2.826(4) .
C(22) C(16) 2.428(5) .
C(22) C(18) 2.413(5) .
C(22) C(19) 2.772(5) .
C(22) C(20) 2.383(4) .
C(22) C(23) 2.482(4) .
C(22) C(24) 2.878(4) .
C(23) O(2) 2.363(5) .
C(23) C(2) 2.455(4) .
C(23) C(3) 3.576(4) .
C(23) C(15) 2.866(4) .
C(23) C(16) 2.528(5) .
C(23) C(17) 2.892(4) .
C(23) C(22) 2.482(4) .
C(23) C(25) 2.624(5) .
C(23) C(26) 3.006(4) .
C(23) C(31) 2.613(4) .
C(24) O(1) 2.352(4) .
C(24) C(1) 2.548(4) .
C(24) C(2) 2.894(4) .
C(24) C(14) 3.548(4) .
C(24) C(15) 2.468(4) .
C(24) C(17) 2.475(4) .
C(24) C(22) 2.878(4) .
C(24) C(26) 2.608(4) .
C(24) C(31) 2.989(4) .
C(24) C(32) 2.615(5) .
C(25) C(11) 3.592(4) 4_555
C(25) C(14) 3.590(3) .
C(25) C(15) 2.986(3) .
C(25) C(16) 2.475(3) .
C(25) C(23) 2.624(5) .
C(25) C(27) 2.481(5) .
C(25) C(31) 2.506(5) .
C(25) C(32) 2.940(5) .
C(26) O(1) 2.346(4) .
C(26) C(12) 3.547(4) 4_555
C(26) C(23) 3.006(4) .
C(26) C(24) 2.608(4) .
C(26) C(28) 2.386(5) .
C(26) C(29) 2.768(5) .
C(26) C(30) 2.407(6) .
C(26) C(32) 2.513(5) .
C(27) O(1) 2.797(5) .
C(27) C(25) 2.481(5) .
C(27) C(29) 2.368(7) .
C(27) C(30) 2.736(7) .
C(27) C(31) 2.387(5) .
C(28) C(14) 3.529(5) 4_555
C(28) C(26) 2.386(5) .
C(28) C(30) 2.361(7) .
C(28) C(31) 2.752(5) .
C(29) C(26) 2.768(5) .
C(29) C(27) 2.368(7) .
C(29) C(31) 2.392(5) .
C(30) O(2) 2.762(5) .
C(30) C(26) 2.407(6) .
C(30) C(27) 2.736(7) .
C(30) C(28) 2.361(7) .
C(30) C(32) 2.474(4) .
C(31) O(2) 2.336(5) .
C(31) C(23) 2.613(4) .
C(31) C(24) 2.989(4) .
C(31) C(25) 2.506(5) .
C(31) C(27) 2.387(5) .
C(31) C(28) 2.752(5) .
C(31) C(29) 2.392(5) .
C(32) C(1) 2.507(4) .
C(32) C(2) 2.956(4) .
C(32) C(15) 3.575(5) .
C(32) C(24) 2.615(5) .
C(32) C(25) 2.940(5) .
C(32) C(26) 2.513(5) .
C(32) C(30) 2.474(4) .
C(33) O(1) 3.167(5) 2_755
Cl(1) H(2) 3.58(3) 2_655
Cl(1) H(5) 3.58(4) 4_565
Cl(1) H(12) 3.21(4) 1_565
Cl(1) H(13) 3.57(3) 1_565
Cl(1) H(17) 3.40(3) 2_755
Cl(1) H(21) 2.18(3) .
Cl(2) H(2) 3.55(2) 2_655
Cl(2) H(5) 3.22(4) 4_565
Cl(2) H(14) 3.41(3) 2_655
Cl(2) H(19) 3.28(4) .
Cl(2) H(20) 3.00(4) 3_766
Cl(2) H(21) 2.22(5) .
Cl(3) H(7) 3.17(5) 3_765
Cl(3) H(14) 3.19(3) 2_655
Cl(3) H(21) 2.13(3) .
O(1) H(6) 2.87(4) 3_765
O(1) H(8) 3.54(3) 4_555
O(1) H(10) 2.54(2) .
O(1) H(16) 2.52(3) .
O(1) H(17) 2.39(3) .
O(1) H(18) 3.55(4) 2_745
O(1) H(21) 2.35(4) 2_745
O(2) H(1) 2.48(3) .
O(2) H(2) 3.59(2) .
O(2) H(4) 2.45(4) 2_645
O(2) H(5) 3.01(5) 2_645
O(2) H(13) 2.63(4) 2_655
O(2) H(15) 2.57(3) .
O(2) H(20) 2.43(3) .
C(1) H(2) 2.79(2) .
C(1) H(10) 3.58(3) .
C(1) H(14) 2.77(3) .
C(1) H(15) 2.05(2) .
C(1) H(16) 3.12(3) .
C(2) H(1) 2.11(4) .
C(2) H(2) 2.04(3) .
C(2) H(9) 3.32(3) .
C(2) H(10) 3.31(3) .
C(2) H(15) 3.25(3) .
C(2) H(19) 3.59(4) 4_454
C(3) H(1) 2.70(3) .
C(3) H(3) 2.68(3) .
C(4) H(2) 2.09(3) .
C(4) H(3) 2.10(3) .
C(4) H(8) 3.35(4) .
C(4) H(9) 3.35(3) .
C(5) H(2) 2.67(3) .
C(5) H(4) 2.69(3) .
C(5) H(14) 3.51(3) 2_655
C(6) H(3) 2.06(4) .
C(6) H(4) 2.08(4) .
C(6) H(5) 3.24(4) .
C(6) H(7) 3.23(5) .
C(6) H(8) 3.31(3) .
C(6) H(15) 3.13(2) 4_454
C(6) H(16) 3.53(3) 4_454
C(7) H(3) 2.64(3) .
C(7) H(5) 1.95(4) .
C(7) H(6) 3.23(4) .
C(7) H(15) 2.94(3) 4_454
C(8) H(4) 1.96(4) .
C(8) H(6) 2.06(5) .
C(8) H(7) 3.23(4) .
C(8) H(12) 3.23(4) 1_565
C(8) H(15) 3.34(3) 4_454
C(8) H(16) 3.42(3) 4_454
C(9) H(4) 3.21(5) .
C(9) H(5) 2.06(5) .
C(9) H(7) 2.00(4) .
C(9) H(9) 3.51(2) 3_765
C(9) H(12) 3.19(4) 1_565
C(9) H(16) 3.09(3) 4_454
C(9) H(17) 3.22(3) 3_765
C(10) H(5) 3.24(4) .
C(10) H(6) 1.93(4) .
C(10) H(8) 2.63(2) .
C(10) H(8) 3.20(2) 3_765
C(10) H(16) 2.95(2) 4_454
C(11) H(3) 3.33(4) .
C(11) H(4) 3.31(4) .
C(11) H(6) 3.22(4) .
C(11) H(7) 1.98(4) .
C(11) H(8) 2.04(3) .
C(11) H(8) 3.56(3) 3_765
C(11) H(16) 3.19(2) 4_454
C(12) H(7) 2.59(4) .
C(12) H(7) 3.18(3) 3_765
C(12) H(9) 2.65(2) .
C(13) H(2) 3.35(3) .
C(13) H(3) 3.36(4) .
C(13) H(7) 3.55(3) 3_765
C(13) H(8) 2.09(3) .
C(13) H(9) 2.08(3) .
C(14) H(8) 2.70(3) .
C(14) H(10) 2.70(2) .
C(14) H(11) 3.36(3) 3_755
C(15) H(1) 3.34(4) .
C(15) H(2) 3.32(3) .
C(15) H(9) 2.03(3) .
C(15) H(10) 2.09(2) .
C(15) H(11) 3.56(4) 3_755
C(15) H(16) 3.27(2) .
C(16) H(9) 2.79(3) .
C(16) H(11) 2.76(3) .
C(16) H(11) 3.19(4) 3_755
C(16) H(15) 3.11(4) .
C(16) H(16) 2.04(2) .
C(16) H(18) 3.31(4) 2_745
C(17) H(1) 3.38(4) .
C(17) H(10) 2.11(3) .
C(17) H(11) 2.01(4) .
C(17) H(12) 3.26(4) .
C(17) H(13) 3.59(4) .
C(17) H(14) 3.26(3) .
C(17) H(15) 3.17(3) .
C(17) H(16) 2.62(2) .
C(17) H(18) 3.59(4) 2_745
C(17) H(18) 3.52(4) 4_454
C(17) H(19) 3.04(3) 4_454
C(18) H(9) 3.34(3) 3_755
C(18) H(10) 2.73(2) .
C(18) H(10) 3.11(3) 3_755
C(18) H(11) 3.44(4) 3_755
C(18) H(12) 2.04(4) .
C(18) H(13) 3.15(4) .
C(18) H(16) 3.50(2) .
C(18) H(18) 3.25(4) 2_745
C(18) H(18) 3.19(4) 4_454
C(18) H(19) 3.07(4) 4_454
C(19) H(9) 3.35(3) 3_755
C(19) H(11) 2.05(3) .
C(19) H(13) 1.94(5) .
C(19) H(14) 3.26(4) .
C(19) H(19) 3.08(4) 4_454
C(20) H(2) 3.55(3) 2_645
C(20) H(11) 3.26(4) .
C(20) H(12) 2.05(5) .
C(20) H(14) 2.04(3) .
C(20) H(19) 3.09(4) 4_454
C(21) H(1) 2.84(3) .
C(21) H(2) 3.46(3) 2_645
C(21) H(3) 3.58(3) 2_645
C(21) H(12) 3.28(5) .
C(21) H(13) 1.92(4) .
C(21) H(15) 3.55(2) .
C(21) H(19) 3.09(5) 4_454
C(22) H(1) 2.20(3) .
C(22) H(10) 3.30(3) .
C(22) H(11) 3.26(4) .
C(22) H(13) 3.13(4) .
C(22) H(14) 2.02(3) .
C(22) H(15) 2.64(3) .
C(22) H(16) 3.13(2) .
C(22) H(19) 3.05(4) 4_454
C(23) H(1) 2.10(3) .
C(23) H(4) 3.46(5) 2_645
C(23) H(10) 3.40(3) .
C(23) H(16) 2.06(3) .
C(24) H(1) 3.42(3) .
C(24) H(10) 2.11(3) .
C(24) H(15) 2.03(4) .
C(25) H(6) 3.44(4) 3_765
C(25) H(10) 2.59(2) .
C(25) H(15) 3.17(3) .
C(25) H(16) 1.98(3) .
C(25) H(17) 2.49(3) .
C(25) H(21) 3.52(5) 2_745
C(26) H(6) 3.55(5) 3_765
C(26) H(16) 3.19(3) .
C(26) H(17) 1.89(3) .
C(26) H(18) 3.22(4) .
C(26) H(20) 3.23(4) .
C(27) H(6) 3.05(4) 3_765
C(27) H(11) 3.59(3) 2_755
C(27) H(18) 2.01(4) .
C(27) H(19) 3.25(5) .
C(28) H(10) 3.45(2) 2_755
C(28) H(11) 3.16(3) 2_755
C(28) H(17) 2.03(4) .
C(28) H(19) 2.05(5) .
C(28) H(20) 3.21(4) .
C(29) H(17) 3.21(4) .
C(29) H(18) 1.93(4) .
C(29) H(20) 2.01(4) .
C(29) H(21) 3.54(3) .
C(30) H(18) 3.15(4) .
C(30) H(19) 2.00(4) .
C(31) H(15) 3.16(3) .
C(31) H(17) 3.14(4) .
C(31) H(19) 3.25(4) .
C(31) H(20) 1.99(4) .
C(32) H(1) 2.57(2) .
C(32) H(4) 3.20(4) 2_645
C(32) H(15) 1.98(3) .
C(32) H(16) 3.22(3) .
C(32) H(20) 2.57(3) .
H(1) O(2) 2.48(3) .
H(1) C(2) 2.11(4) .
H(1) C(3) 2.70(3) .
H(1) C(15) 3.34(4) .
H(1) C(17) 3.38(4) .
H(1) C(21) 2.84(3) .
H(1) C(22) 2.20(3) .
H(1) C(23) 2.10(3) .
H(1) C(24) 3.42(3) .
H(1) C(32) 2.57(2) .
H(1) H(2) 2.52(4) .
H(1) H(3) 3.53(4) 2_645
H(1) H(4) 3.23(5) 2_645
H(1) H(14) 2.67(4) .
H(1) H(15) 2.37(4) .
H(2) Cl(1) 3.58(3) 2_645
H(2) Cl(2) 3.55(2) 2_645
H(2) O(2) 3.59(2) .
H(2) C(1) 2.79(2) .
H(2) C(2) 2.04(3) .
H(2) C(4) 2.09(3) .
H(2) C(5) 2.67(3) .
H(2) C(13) 3.35(3) .
H(2) C(15) 3.32(3) .
H(2) C(20) 3.55(3) 2_655
H(2) C(21) 3.46(3) 2_655
H(2) H(1) 2.52(4) .
H(2) H(3) 2.51(4) .
H(2) H(13) 3.31(5) 2_655
H(2) H(14) 3.09(4) 2_655
H(3) C(3) 2.68(3) .
H(3) C(4) 2.10(3) .
H(3) C(6) 2.06(4) .
H(3) C(7) 2.64(3) .
H(3) C(11) 3.33(4) .
H(3) C(13) 3.36(4) .
H(3) C(21) 3.58(3) 2_655
H(3) H(1) 3.53(4) 2_655
H(3) H(2) 2.51(4) .
H(3) H(4) 2.50(4) .
H(3) H(4) 3.02(4) 3_665
H(3) H(5) 3.57(5) 3_665
H(3) H(14) 3.10(4) 2_655
H(3) H(15) 3.22(5) 2_655
H(4) O(2) 2.45(4) 2_655
H(4) C(5) 2.69(3) .
H(4) C(6) 2.08(4) .
H(4) C(8) 1.96(4) .
H(4) C(9) 3.21(5) .
H(4) C(11) 3.31(4) .
H(4) C(23) 3.46(5) 2_655
H(4) C(32) 3.20(4) 2_655
H(4) H(1) 3.23(5) 2_655
H(4) H(3) 2.50(4) .
H(4) H(3) 3.02(4) 3_665
H(4) H(4) 3.01(5) 3_665
H(4) H(5) 2.19(6) .
H(4) H(15) 2.94(6) 2_655
H(4) H(15) 3.11(5) 4_454
H(5) Cl(1) 3.58(4) 4_464
H(5) Cl(2) 3.22(4) 4_464
H(5) O(2) 3.01(5) 2_655
H(5) C(6) 3.24(4) .
H(5) C(7) 1.95(4) .
H(5) C(9) 2.06(5) .
H(5) C(10) 3.24(4) .
H(5) H(3) 3.57(5) 3_665
H(5) H(4) 2.19(6) .
H(5) H(6) 2.41(7) .
H(5) H(12) 3.14(5) 1_565
H(5) H(13) 3.29(6) 1_565
H(6) O(1) 2.87(4) 3_765
H(6) C(7) 3.23(4) .
H(6) C(8) 2.06(5) .
H(6) C(10) 1.93(4) .
H(6) C(11) 3.22(4) .
H(6) C(25) 3.44(4) 3_765
H(6) C(26) 3.55(5) 3_765
H(6) C(27) 3.05(4) 3_765
H(6) H(5) 2.41(7) .
H(6) H(7) 2.26(5) .
H(6) H(9) 3.17(4) 3_765
H(6) H(12) 3.10(6) 1_565
H(6) H(16) 3.42(5) 4_454
H(6) H(17) 2.47(5) 3_765
H(7) Cl(3) 3.17(5) 3_765
H(7) C(6) 3.23(5) .
H(7) C(8) 3.23(4) .
H(7) C(9) 2.00(4) .
H(7) C(11) 1.98(4) .
H(7) C(12) 2.59(4) .
H(7) C(12) 3.18(3) 3_765
H(7) C(13) 3.55(3) 3_765
H(7) H(6) 2.26(5) .
H(7) H(8) 2.38(4) .
H(7) H(8) 2.93(4) 3_765
H(7) H(9) 3.45(4) 3_765
H(7) H(16) 3.26(4) 4_454
H(8) O(1) 3.54(3) 4_454
H(8) C(4) 3.35(4) .
H(8) C(6) 3.31(3) .
H(8) C(10) 2.63(2) .
H(8) C(10) 3.20(2) 3_765
H(8) C(11) 2.04(3) .
H(8) C(11) 3.56(3) 3_765
H(8) C(13) 2.09(3) .
H(8) C(14) 2.70(3) .
H(8) H(7) 2.38(4) .
H(8) H(7) 2.93(4) 3_765
H(8) H(8) 3.47(4) 3_765
H(8) H(9) 2.51(3) .
H(9) C(2) 3.32(3) .
H(9) C(4) 3.35(3) .
H(9) C(9) 3.51(2) 3_765
H(9) C(12) 2.65(2) .
H(9) C(13) 2.08(3) .
H(9) C(15) 2.03(3) .
H(9) C(16) 2.79(3) .
H(9) C(18) 3.34(3) 3_755
H(9) C(19) 3.35(3) 3_755
H(9) H(6) 3.17(4) 3_765
H(9) H(7) 3.45(4) 3_765
H(9) H(8) 2.51(3) .
H(9) H(10) 2.55(3) .
H(9) H(11) 2.74(4) 3_755
H(9) H(12) 2.71(6) 3_755
H(10) O(1) 2.54(2) .
H(10) C(1) 3.58(3) .
H(10) C(2) 3.31(3) .
H(10) C(14) 2.70(2) .
H(10) C(15) 2.09(2) .
H(10) C(17) 2.11(3) .
H(10) C(18) 2.73(2) .
H(10) C(18) 3.11(3) 3_755
H(10) C(22) 3.30(3) .
H(10) C(23) 3.40(3) .
H(10) C(24) 2.11(3) .
H(10) C(25) 2.59(2) .
H(10) C(28) 3.45(2) 2_745
H(10) H(9) 2.55(3) .
H(10) H(11) 2.55(3) .
H(10) H(11) 2.43(5) 3_755
H(10) H(12) 3.38(6) 3_755
H(10) H(16) 2.39(4) .
H(10) H(18) 2.57(5) 2_745
H(11) C(14) 3.36(3) 3_755
H(11) C(15) 3.56(4) 3_755
H(11) C(16) 2.76(3) .
H(11) C(16) 3.19(4) 3_755
H(11) C(17) 2.01(4) .
H(11) C(18) 3.44(4) 3_755
H(11) C(19) 2.05(3) .
H(11) C(20) 3.26(4) .
H(11) C(22) 3.26(4) .
H(11) C(27) 3.59(3) 2_745
H(11) C(28) 3.16(3) 2_745
H(11) H(9) 2.74(4) 3_755
H(11) H(10) 2.55(3) .
H(11) H(10) 2.43(5) 3_755
H(11) H(11) 2.83(5) 3_755
H(11) H(12) 2.35(5) .
H(11) H(17) 3.43(4) 2_745
H(11) H(18) 2.54(5) 2_745
H(11) H(18) 3.10(4) 4_454
H(12) Cl(1) 3.21(4) 1_545
H(12) C(8) 3.23(4) 1_545
H(12) C(9) 3.19(4) 1_545
H(12) C(17) 3.26(4) .
H(12) C(18) 2.04(4) .
H(12) C(20) 2.05(5) .
H(12) C(21) 3.28(5) .
H(12) H(5) 3.14(5) 1_545
H(12) H(6) 3.10(6) 1_545
H(12) H(9) 2.71(6) 3_755
H(12) H(10) 3.38(6) 3_755
H(12) H(11) 2.35(5) .
H(12) H(13) 2.31(7) .
H(13) Cl(1) 3.57(3) 1_545
H(13) O(2) 2.63(4) 2_645
H(13) C(17) 3.59(4) .
H(13) C(18) 3.15(4) .
H(13) C(19) 1.94(5) .
H(13) C(21) 1.92(4) .
H(13) C(22) 3.13(4) .
H(13) H(2) 3.31(5) 2_645
H(13) H(5) 3.29(6) 1_545
H(13) H(12) 2.31(7) .
H(13) H(14) 2.28(5) .
H(13) H(19) 3.54(6) 4_454
H(13) H(20) 3.15(5) 2_645
H(14) Cl(2) 3.41(3) 2_645
H(14) Cl(3) 3.19(3) 2_645
H(14) C(1) 2.77(3) .
H(14) C(5) 3.51(3) 2_645
H(14) C(17) 3.26(3) .
H(14) C(19) 3.26(4) .
H(14) C(20) 2.04(3) .
H(14) C(22) 2.02(3) .
H(14) H(1) 2.67(4) .
H(14) H(2) 3.09(4) 2_645
H(14) H(3) 3.10(4) 2_645
H(14) H(13) 2.28(5) .
H(15) O(2) 2.57(3) .
H(15) C(1) 2.05(2) .
H(15) C(2) 3.25(3) .
H(15) C(6) 3.13(2) 4_555
H(15) C(7) 2.94(3) 4_555
H(15) C(8) 3.34(3) 4_555
H(15) C(16) 3.11(4) .
H(15) C(17) 3.17(3) .
H(15) C(21) 3.55(2) .
H(15) C(22) 2.64(3) .
H(15) C(24) 2.03(4) .
H(15) C(25) 3.17(3) .
H(15) C(31) 3.16(3) .
H(15) C(32) 1.98(3) .
H(15) H(1) 2.37(4) .
H(15) H(3) 3.22(5) 2_645
H(15) H(4) 2.94(6) 2_645
H(15) H(4) 3.11(5) 4_555
H(15) H(16) 2.14(5) .
H(16) O(1) 2.52(3) .
H(16) C(1) 3.12(3) .
H(16) C(6) 3.53(3) 4_555
H(16) C(8) 3.42(3) 4_555
H(16) C(9) 3.09(3) 4_555
H(16) C(10) 2.95(2) 4_555
H(16) C(11) 3.19(2) 4_555
H(16) C(15) 3.27(2) .
H(16) C(16) 2.04(2) .
H(16) C(17) 2.62(2) .
H(16) C(18) 3.50(2) .
H(16) C(22) 3.13(2) .
H(16) C(23) 2.06(3) .
H(16) C(25) 1.98(3) .
H(16) C(26) 3.19(3) .
H(16) C(32) 3.22(3) .
H(16) H(6) 3.42(5) 4_555
H(16) H(7) 3.26(4) 4_555
H(16) H(10) 2.39(4) .
H(16) H(15) 2.14(5) .
H(16) H(18) 3.35(6) 2_745
H(17) Cl(1) 3.40(3) 2_745
H(17) O(1) 2.39(3) .
H(17) C(9) 3.22(3) 3_765
H(17) C(25) 2.49(3) .
H(17) C(26) 1.89(3) .
H(17) C(28) 2.03(4) .
H(17) C(29) 3.21(4) .
H(17) C(31) 3.14(4) .
H(17) H(6) 2.47(5) 3_765
H(17) H(11) 3.43(4) 2_755
H(17) H(18) 2.41(5) .
H(18) O(1) 3.55(4) 2_755
H(18) C(16) 3.31(4) 2_755
H(18) C(17) 3.59(4) 2_755
H(18) C(17) 3.52(4) 4_555
H(18) C(18) 3.25(4) 2_755
H(18) C(18) 3.19(4) 4_555
H(18) C(26) 3.22(4) .
H(18) C(27) 2.01(4) .
H(18) C(29) 1.93(4) .
H(18) C(30) 3.15(4) .
H(18) H(10) 2.57(5) 2_755
H(18) H(11) 2.54(5) 2_755
H(18) H(11) 3.10(4) 4_555
H(18) H(16) 3.35(6) 2_755
H(18) H(17) 2.41(5) .
H(18) H(19) 2.27(7) .
H(18) H(21) 3.51(5) .
H(19) Cl(2) 3.28(4) .
H(19) C(2) 3.59(4) 4_555
H(19) C(17) 3.04(3) 4_555
H(19) C(18) 3.07(4) 4_555
H(19) C(19) 3.08(4) 4_555
H(19) C(20) 3.09(4) 4_555
H(19) C(21) 3.09(5) 4_555
H(19) C(22) 3.05(4) 4_555
H(19) C(27) 3.25(5) .
H(19) C(28) 2.05(5) .
H(19) C(30) 2.00(4) .
H(19) C(31) 3.25(4) .
H(19) H(13) 3.54(6) 4_555
H(19) H(18) 2.27(7) .
H(19) H(20) 2.31(5) .
H(19) H(21) 3.47(6) .
H(20) Cl(2) 3.00(4) 3_766
H(20) O(2) 2.43(3) .
H(20) C(26) 3.23(4) .
H(20) C(28) 3.21(4) .
H(20) C(29) 2.01(4) .
H(20) C(31) 1.99(4) .
H(20) C(32) 2.57(3) .
H(20) H(13) 3.15(5) 2_655
H(20) H(19) 2.31(5) .
H(21) Cl(1) 2.18(3) .
H(21) Cl(2) 2.22(5) .
H(21) Cl(3) 2.13(3) .
H(21) O(1) 2.35(4) 2_755
H(21) C(25) 3.52(5) 2_755
H(21) C(29) 3.54(3) .
H(21) H(18) 3.51(5) .
H(21) H(19) 3.47(6) .
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
C(2) C(1) C(22) C(17) 54.6(3)
C(2) C(1) C(22) C(21) -122.5(3)
C(22) C(1) C(2) C(3) 122.6(3)
C(22) C(1) C(2) C(15) -55.4(3)
C(2) C(1) C(23) C(24) -60.2(3)
C(2) C(1) C(23) C(32) 68.6(3)
C(23) C(1) C(2) C(3) -122.1(3)
C(23) C(1) C(2) C(15) 60.0(3)
C(22) C(1) C(23) C(24) 54.9(3)
C(22) C(1) C(23) C(32) -176.4(3)
C(23) C(1) C(22) C(17) -59.2(3)
C(23) C(1) C(22) C(21) 123.7(3)
C(1) C(2) C(3) C(4) -179.8(2)
C(1) C(2) C(15) C(14) -177.8(2)
C(1) C(2) C(15) C(16) 0.6(3)
C(3) C(2) C(15) C(14) 4.1(4)
C(3) C(2) C(15) C(16) -177.5(2)
C(15) C(2) C(3) C(4) -2.0(4)
C(2) C(3) C(4) C(5) 179.0(2)
C(2) C(3) C(4) C(13) -0.9(4)
C(3) C(4) C(5) C(6) 177.5(2)
C(3) C(4) C(13) C(12) -178.4(2)
C(3) C(4) C(13) C(14) 1.8(3)
C(5) C(4) C(13) C(12) 1.8(4)
C(5) C(4) C(13) C(14) -178.1(2)
C(13) C(4) C(5) C(6) -2.7(4)
C(4) C(5) C(6) C(7) -176.9(3)
C(4) C(5) C(6) C(11) 1.4(4)
C(5) C(6) C(7) C(8) 177.6(3)
C(5) C(6) C(11) C(10) -178.3(2)
C(5) C(6) C(11) C(12) 0.8(4)
C(7) C(6) C(11) C(10) 0.0(3)
C(7) C(6) C(11) C(12) 179.1(2)
C(11) C(6) C(7) C(8) -0.7(5)
C(6) C(7) C(8) C(9) 0.4(6)
C(7) C(8) C(9) C(10) 0.5(6)
C(8) C(9) C(10) C(11) -1.2(5)
C(9) C(10) C(11) C(6) 0.9(4)
C(9) C(10) C(11) C(12) -178.2(3)
C(6) C(11) C(12) C(13) -1.7(4)
C(10) C(11) C(12) C(13) 177.4(2)
C(11) C(12) C(13) C(4) 0.4(4)
C(11) C(12) C(13) C(14) -179.8(2)
C(4) C(13) C(14) C(15) 0.2(4)
C(12) C(13) C(14) C(15) -179.6(2)
C(13) C(14) C(15) C(2) -3.2(4)
C(13) C(14) C(15) C(16) 178.7(2)
C(2) C(15) C(16) C(17) 54.8(3)
C(2) C(15) C(16) C(24) -61.0(3)
C(14) C(15) C(16) C(17) -126.9(3)
C(14) C(15) C(16) C(24) 117.3(3)
C(15) C(16) C(17) C(18) 122.1(3)
C(15) C(16) C(17) C(22) -56.6(3)
C(15) C(16) C(24) C(23) 57.1(3)
C(15) C(16) C(24) C(25) -71.7(3)
C(17) C(16) C(24) C(23) -58.3(3)
C(17) C(16) C(24) C(25) 172.9(2)
C(24) C(16) C(17) C(18) -122.6(3)
C(24) C(16) C(17) C(22) 58.7(3)
C(16) C(17) C(18) C(19) -177.4(3)
C(16) C(17) C(22) C(1) 1.4(3)
C(16) C(17) C(22) C(21) 178.8(2)
C(18) C(17) C(22) C(1) -177.4(2)
C(18) C(17) C(22) C(21) -0.1(3)
C(22) C(17) C(18) C(19) 1.2(4)
C(17) C(18) C(19) C(20) -1.3(5)
C(18) C(19) C(20) C(21) 0.2(5)
C(19) C(20) C(21) C(22) 1.0(5)
C(20) C(21) C(22) C(1) 175.9(3)
C(20) C(21) C(22) C(17) -1.1(5)
C(1) C(23) C(24) C(16) 2.4(3)
C(1) C(23) C(24) C(25) 125.4(2)
C(1) C(23) C(32) O(2) 55.3(4)
C(1) C(23) C(32) C(31) -123.8(3)
C(24) C(23) C(32) O(2) 179.9(2)
C(24) C(23) C(32) C(31) 0.8(4)
C(32) C(23) C(24) C(16) -121.8(2)
C(32) C(23) C(24) C(25) 1.2(3)
C(16) C(24) C(25) O(1) -58.6(3)
C(16) C(24) C(25) C(26) 119.9(3)
C(23) C(24) C(25) O(1) 177.7(2)
C(23) C(24) C(25) C(26) -3.8(4)
O(1) C(25) C(26) C(27) 2.3(4)
O(1) C(25) C(26) C(31) -177.1(2)
C(24) C(25) C(26) C(27) -176.2(2)
C(24) C(25) C(26) C(31) 4.4(4)
C(25) C(26) C(27) C(28) 180.0(3)
C(25) C(26) C(31) C(30) 179.4(2)
C(25) C(26) C(31) C(32) -2.3(4)
C(27) C(26) C(31) C(30) -0.0(3)
C(27) C(26) C(31) C(32) 178.3(2)
C(31) C(26) C(27) C(28) -0.6(5)
C(26) C(27) C(28) C(29) 1.1(6)
C(27) C(28) C(29) C(30) -0.9(6)
C(28) C(29) C(30) C(31) 0.3(5)
C(29) C(30) C(31) C(26) 0.2(5)
C(29) C(30) C(31) C(32) -178.2(3)
C(26) C(31) C(32) O(2) -179.4(2)
C(26) C(31) C(32) C(23) -0.3(4)
C(30) C(31) C(32) O(2) -1.1(4)
C(30) C(31) C(32) C(23) 178.1(2)
