#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:23:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180296 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/10/7151093.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_7151093
loop_
_publ_author_name
'Gubskaya, Valentina P.'
'Berezhnaya, Lucia Sh'
'Gubaidullin, Aidar T.'
'Faingold, Irina I.'
'Kotelnikova, Raisa A.'
'Konovalova, Nina P.'
'Morozov, Vladimir I.'
'Litvinov, Igor A.'
'Nuretdinov, Ildus A.'
_publ_section_title
;
 Synthesis, structure and biological activity of nitroxide malonate
 methanofullerenes.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              976
_journal_page_last               981
_journal_paper_doi               10.1039/b617892h
_journal_volume                  5
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C81 H34 N2 O6, 2(C H Cl3)'
_chemical_formula_sum            'C75 H16 Cl6 N2 O6'
_chemical_formula_weight         1369.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 132.09(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.403(9)
_cell_length_b                   17.845(4)
_cell_length_c                   17.218(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5792(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2213
_diffrn_reflns_av_sigmaI/netI    0.5829
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9464
_diffrn_reflns_theta_full        74.26
_diffrn_reflns_theta_max         74.26
_diffrn_reflns_theta_min         3.57
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.252
_exptl_absorpt_correction_T_max  0.6623
_exptl_absorpt_correction_T_min  0.6422
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_size_rad          0.1000
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.4209
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                984
_reflns_number_total             5631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617892h.txt
_cod_data_source_block           gubs7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7151093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5000 0.1278(5) 0.7500 0.045(3) Uani 1 2 d S . .
C2 C 0.5389(4) 0.0554(3) 0.8050(5) 0.046(2) Uani 1 1 d . . .
C3 C 0.5947(5) 0.0199(4) 0.8103(9) 0.057(2) Uani 1 1 d . . .
C4 C 0.5504(5) 0.0199(4) 0.8926(6) 0.053(2) Uani 1 1 d . . .
C5 C 0.6136(5) -0.0239(5) 0.9548(7) 0.070(3) Uani 1 1 d . . .
C6 C 0.6413(5) -0.0243(5) 0.9049(8) 0.075(3) Uani 1 1 d . . .
C7 C 0.4945(7) -0.0041(4) 0.8828(8) 0.063(3) Uani 1 1 d . . .
C8 C 0.5018(8) -0.0723(5) 0.9387(9) 0.075(3) Uani 1 1 d . . .
C9 C 0.5653(8) -0.1088(6) 1.0029(8) 0.085(3) Uani 1 1 d . . .
C10 C 0.6202(6) -0.0862(6) 1.0076(6) 0.076(3) Uani 1 1 d . . .
C11 C 0.6581(6) -0.1514(7) 1.0156(7) 0.090(3) Uani 1 1 d . . .
C12 C 0.6844(5) -0.1490(8) 0.9652(9) 0.091(3) Uani 1 1 d . . .
C13 C 0.6756(5) -0.0864(6) 0.9041(11) 0.090(3) Uani 1 1 d . . .
C14 C 0.5771(5) -0.0033(5) 0.7175(9) 0.059(3) Uani 1 1 d . . .
C15 C 0.6145(7) -0.0703(6) 0.7243(12) 0.073(3) Uani 1 1 d . . .
C16 C 0.4336(8) -0.1095(6) 0.8680(11) 0.083(4) Uani 1 1 d . . .
C17 C 0.4365(9) -0.1875(8) 0.8752(12) 0.094(4) Uani 1 1 d . . .
C18 C 0.5021(11) -0.2314(6) 0.9391(13) 0.106(5) Uani 1 1 d . . .
C19 C 0.5612(11) -0.1909(6) 0.9974(10) 0.105(5) Uani 1 1 d . . .
C20 C 0.6205(8) -0.2141(7) 1.0111(7) 0.110(4) Uani 1 1 d . . .
C21 C 0.6136(8) -0.2787(6) 0.9567(8) 0.084(3) Uani 1 1 d . . .
C22 C 0.6418(6) -0.2805(6) 0.9063(11) 0.091(4) Uani 1 1 d . . .
C23 C 0.6752(6) -0.2171(8) 0.9104(11) 0.105(4) Uani 1 1 d . . .
C24 C 0.6624(7) -0.1941(7) 0.8186(15) 0.101(4) Uani 1 1 d . . .
C25 C 0.6597(7) -0.1126(8) 0.8139(14) 0.097(4) Uani 1 1 d . . .
C26 C 0.4206(8) -0.2945(6) 0.7806(13) 0.085(3) Uani 1 1 d . . .
C27 C 0.4903(9) -0.2951(5) 0.8785(11) 0.082(3) Uani 1 1 d . . .
C28 C 0.5477(8) -0.3189(5) 0.8909(10) 0.076(3) Uani 1 1 d . . .
C29 C 0.5333(5) -0.3428(4) 0.7968(7) 0.084(4) Uani 1 1 d . . .
C30 C 0.5926(7) -0.3203(5) 0.8069(11) 0.084(3) Uani 1 1 d . . .
C31 C 0.6131(8) -0.2267(7) 0.7204(14) 0.091(4) Uani 1 1 d . . .
C32 C 0.4749(6) 0.1751(4) 0.7906(9) 0.067(3) Uani 1 1 d . . .
C34 C 0.3991(5) 0.2775(5) 0.7475(7) 0.064(2) Uani 1 1 d . . .
H34 H 0.4075 0.2618 0.8096 0.077 Uiso 1 1 calc R . .
C35 C 0.3196(5) 0.2848(4) 0.6530(6) 0.065(2) Uani 1 1 d . . .
H35A H 0.2972 0.2366 0.6391 0.078 Uiso 1 1 calc R . .
H35B H 0.3127 0.2984 0.5921 0.078 Uiso 1 1 calc R . .
C36 C 0.2832(5) 0.3434(5) 0.6685(7) 0.070(2) Uani 1 1 d . . .
C38 C 0.4066(6) 0.4147(5) 0.7864(8) 0.072(3) Uani 1 1 d . . .
C39 C 0.4346(4) 0.3495(5) 0.7666(6) 0.072(2) Uani 1 1 d . . .
H39A H 0.4291 0.3613 0.7065 0.086 Uiso 1 1 calc R . .
H39B H 0.4849 0.3440 0.8266 0.086 Uiso 1 1 calc R . .
C40 C 0.2749(4) 0.3156(4) 0.7446(7) 0.096(3) Uani 1 1 d . . .
H40A H 0.2593 0.3562 0.7614 0.143 Uiso 1 1 calc R . .
H40B H 0.3198 0.2974 0.8075 0.143 Uiso 1 1 calc R . .
H40C H 0.2407 0.2758 0.7123 0.143 Uiso 1 1 calc R . .
C41 C 0.2092(5) 0.3587(5) 0.5611(7) 0.116(4) Uani 1 1 d . . .
H41A H 0.1847 0.3942 0.5691 0.174 Uiso 1 1 calc R . .
H41B H 0.1828 0.3128 0.5329 0.174 Uiso 1 1 calc R . .
H41C H 0.2141 0.3788 0.5144 0.174 Uiso 1 1 calc R . .
C42 C 0.4345(4) 0.4095(5) 0.8974(7) 0.097(3) Uani 1 1 d . . .
H42A H 0.4156 0.4502 0.9089 0.145 Uiso 1 1 calc R . .
H42B H 0.4853 0.4124 0.9474 0.145 Uiso 1 1 calc R . .
H42C H 0.4200 0.3628 0.9056 0.145 Uiso 1 1 calc R . .
C43 C 0.4302(5) 0.4908(5) 0.7784(7) 0.117(4) Uani 1 1 d . . .
H43A H 0.4054 0.5299 0.7810 0.175 Uiso 1 1 calc R . .
H43B H 0.4196 0.4937 0.7135 0.175 Uiso 1 1 calc R . .
H43C H 0.4803 0.4966 0.8358 0.175 Uiso 1 1 calc R . .
C44 C 0.3106(5) 0.5693(5) 0.8741(8) 0.105(3) Uani 1 1 d . . .
H44 H 0.3183 0.5424 0.8327 0.126 Uiso 1 1 calc R . .
N37 N 0.3274(5) 0.4128(4) 0.7111(6) 0.072(2) Uani 1 1 d . . .
O32 O 0.5001(4) 0.1740(4) 0.8799(6) 0.139(3) Uani 1 1 d . . .
O33 O 0.4271(3) 0.2214(3) 0.7207(4) 0.0777(18) Uani 1 1 d . . .
O37 O 0.2979(3) 0.4713(3) 0.7096(5) 0.118(3) Uani 1 1 d . . .
Cl1 Cl 0.22211(17) 0.59567(17) 0.7914(3) 0.1546(13) Uani 1 1 d . . .
Cl2 Cl 0.3308(2) 0.5101(2) 0.9692(3) 0.1925(15) Uani 1 1 d . . .
Cl3 Cl 0.36518(16) 0.6458(2) 0.9296(3) 0.1823(15) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-1 5 -5
-2 6 2
-9 -1 5
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
_geom_angle_publ_flag
C32 C1 C32 110.7(8) 2_656 . ?
C32 C1 C2 118.3(5) 2_656 . ?
C32 C1 C2 119.8(5) . . ?
C32 C1 C2 119.8(5) 2_656 2_656 ?
C32 C1 C2 118.3(5) . 2_656 ?
C2 C1 C2 62.7(6) . 2_656 ?
C4 C2 C3 103.0(7) . . ?
C4 C2 C1 127.3(7) . . ?
C3 C2 C1 126.4(6) . . ?
C4 C2 C2 117.3(8) . 2_656 ?
C3 C2 C2 116.6(8) . 2_656 ?
C1 C2 C2 58.7(3) . 2_656 ?
C14 C3 C6 121.1(9) . . ?
C14 C3 C2 119.3(9) . . ?
C6 C3 C2 109.0(8) . . ?
C7 C4 C5 118.0(9) . . ?
C7 C4 C2 121.7(8) . . ?
C5 C4 C2 110.8(8) . . ?
C10 C5 C4 121.1(10) . . ?
C10 C5 C6 120.2(10) . . ?
C4 C5 C6 108.2(9) . . ?
C13 C6 C5 124.4(11) . . ?
C13 C6 C3 117.4(11) . . ?
C5 C6 C3 108.3(9) . . ?
C4 C7 C14 120.8(8) . 2_656 ?
C4 C7 C8 120.3(10) . . ?
C14 C7 C8 107.0(10) 2_656 . ?
C9 C8 C16 124.1(10) . . ?
C9 C8 C7 119.0(12) . . ?
C16 C8 C7 105.8(10) . . ?
C8 C9 C10 119.9(10) . . ?
C8 C9 C19 115.6(14) . . ?
C10 C9 C19 108.4(13) . . ?
C5 C10 C9 121.4(10) . . ?
C5 C10 C11 119.3(12) . . ?
C9 C10 C11 110.1(11) . . ?
C12 C11 C20 124.2(13) . . ?
C12 C11 C10 118.2(12) . . ?
C20 C11 C10 104.2(11) . . ?
C11 C12 C13 124.5(13) . . ?
C11 C12 C23 115.8(13) . . ?
C13 C12 C23 107.1(12) . . ?
C25 C13 C6 123.5(12) . . ?
C25 C13 C12 109.8(11) . . ?
C6 C13 C12 113.2(14) . . ?
C3 C14 C7 123.4(9) . 2_656 ?
C3 C14 C15 116.8(10) . . ?
C7 C14 C15 108.3(10) 2_656 . ?
C25 C15 C16 116.2(11) . 2_656 ?
C25 C15 C14 122.7(12) . . ?
C16 C15 C14 107.0(11) 2_656 . ?
C15 C16 C17 124.2(14) 2_656 . ?
C15 C16 C8 111.8(10) 2_656 . ?
C17 C16 C8 114.9(13) . . ?
C16 C17 C31 115.9(14) . 2_656 ?
C16 C17 C18 124.5(14) . . ?
C31 C17 C18 106.8(13) 2_656 . ?
C19 C18 C27 124.0(14) . . ?
C19 C18 C17 114.7(12) . . ?
C27 C18 C17 107.4(15) . . ?
C18 C19 C20 120.2(13) . . ?
C18 C19 C9 125.9(15) . . ?
C20 C19 C9 105.1(15) . . ?
C19 C20 C21 118.6(13) . . ?
C19 C20 C11 111.8(12) . . ?
C21 C20 C11 116.8(15) . . ?
C20 C21 C28 119.3(13) . . ?
C20 C21 C22 121.4(15) . . ?
C28 C21 C22 107.5(11) . . ?
C23 C22 C21 118.9(14) . . ?
C23 C22 C30 118.1(13) . . ?
C21 C22 C30 109.5(12) . . ?
C22 C23 C24 119.6(13) . . ?
C22 C23 C12 122.8(14) . . ?
C24 C23 C12 107.0(14) . . ?
C31 C24 C23 125.0(13) . . ?
C31 C24 C25 112.4(15) . . ?
C23 C24 C25 108.2(15) . . ?
C15 C25 C13 117.6(13) . . ?
C15 C25 C24 125.7(15) . . ?
C13 C25 C24 107.7(14) . . ?
C30 C26 C27 119.6(13) 2_656 . ?
C30 C26 C31 123.0(14) 2_656 2_656 ?
C27 C26 C31 105.9(14) . 2_656 ?
C28 C27 C26 122.4(12) . . ?
C28 C27 C18 116.4(14) . . ?
C26 C27 C18 110.3(14) . . ?
C27 C28 C21 121.1(12) . . ?
C27 C28 C29 117.4(12) . . ?
C21 C28 C29 108.2(10) . . ?
C29 C29 C30 121.1(15) 2_656 . ?
C29 C29 C28 120.4(15) 2_656 . ?
C30 C29 C28 108.5(9) . . ?
C26 C30 C29 119.1(13) 2_656 . ?
C26 C30 C22 120.4(13) 2_656 . ?
C29 C30 C22 106.3(11) . . ?
C24 C31 C17 125.7(13) . 2_656 ?
C24 C31 C26 113.5(14) . 2_656 ?
C17 C31 C26 109.4(14) 2_656 2_656 ?
O32 C32 O33 124.5(8) . . ?
O32 C32 C1 124.2(8) . . ?
O33 C32 C1 111.1(8) . . ?
O33 C34 C39 108.1(7) . . ?
O33 C34 C35 107.2(7) . . ?
C39 C34 C35 109.6(7) . . ?
O33 C34 H34 110.6 . . ?
C39 C34 H34 110.6 . . ?
C35 C34 H34 110.6 . . ?
C34 C35 C36 113.1(7) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N37 C36 C35 108.0(7) . . ?
N37 C36 C41 110.7(7) . . ?
C35 C36 C41 107.8(8) . . ?
N37 C36 C40 109.6(7) . . ?
C35 C36 C40 111.7(7) . . ?
C41 C36 C40 109.0(7) . . ?
N37 C38 C39 110.5(8) . . ?
N37 C38 C43 108.8(8) . . ?
C39 C38 C43 113.0(7) . . ?
N37 C38 C42 108.0(7) . . ?
C39 C38 C42 109.9(8) . . ?
C43 C38 C42 106.5(8) . . ?
C34 C39 C38 114.2(7) . . ?
C34 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C34 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl3 C44 Cl2 110.3(6) . . ?
Cl3 C44 Cl1 111.1(5) . . ?
Cl2 C44 Cl1 110.2(6) . . ?
Cl3 C44 H44 108.4 . . ?
Cl2 C44 H44 108.4 . . ?
Cl1 C44 H44 108.4 . . ?
O37 N37 C38 115.5(8) . . ?
O37 N37 C36 115.6(8) . . ?
C38 N37 C36 125.2(7) . . ?
C32 O33 C34 119.8(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C32 1.485(9) 2_656 ?
C1 C32 1.485(9) . ?
C1 C2 1.512(8) . ?
C1 C2 1.512(8) 2_656 ?
C2 C4 1.474(9) . ?
C2 C3 1.499(9) . ?
C2 C2 1.573(13) 2_656 ?
C3 C14 1.403(10) . ?
C3 C6 1.446(10) . ?
C4 C7 1.380(10) . ?
C4 C5 1.425(10) . ?
C5 C10 1.373(11) . ?
C5 C6 1.429(10) . ?
C6 C13 1.416(12) . ?
C7 C14 1.442(10) 2_656 ?
C7 C8 1.483(10) . ?
C8 C9 1.363(12) . ?
C8 C16 1.448(12) . ?
C9 C10 1.402(11) . ?
C9 C19 1.466(12) . ?
C10 C11 1.457(12) . ?
C11 C12 1.409(12) . ?
C11 C20 1.438(14) . ?
C12 C13 1.444(14) . ?
C12 C23 1.457(14) . ?
C13 C25 1.397(13) . ?
C14 C7 1.442(10) 2_656 ?
C14 C15 1.481(11) . ?
C15 C25 1.377(13) . ?
C15 C16 1.380(12) 2_656 ?
C16 C15 1.380(12) 2_656 ?
C16 C17 1.395(12) . ?
C17 C31 1.416(14) 2_656 ?
C17 C18 1.462(15) . ?
C18 C19 1.329(15) . ?
C18 C27 1.434(14) . ?
C19 C20 1.421(14) . ?
C20 C21 1.420(13) . ?
C21 C28 1.434(12) . ?
C21 C22 1.449(12) . ?
C22 C23 1.386(14) . ?
C22 C30 1.459(13) . ?
C23 C24 1.445(14) . ?
C24 C31 1.387(14) . ?
C24 C25 1.456(14) . ?
C26 C30 1.385(12) 2_656 ?
C26 C27 1.406(12) . ?
C26 C31 1.477(13) 2_656 ?
C27 C28 1.391(12) . ?
C28 C29 1.466(13) . ?
C29 C29 1.343(17) 2_656 ?
C29 C30 1.451(13) . ?
C30 C26 1.385(12) 2_656 ?
C31 C17 1.416(14) 2_656 ?
C31 C26 1.477(13) 2_656 ?
C32 O32 1.206(8) . ?
C32 O33 1.283(8) . ?
C34 O33 1.470(8) . ?
C34 C39 1.475(9) . ?
C34 C35 1.529(9) . ?
C34 H34 0.9800 . ?
C35 C36 1.533(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N37 1.494(10) . ?
C36 C41 1.539(10) . ?
C36 C40 1.542(9) . ?
C38 N37 1.493(10) . ?
C38 C39 1.516(10) . ?
C38 C43 1.527(10) . ?
C38 C42 1.533(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 Cl3 1.710(9) . ?
C44 Cl2 1.711(9) . ?
C44 Cl1 1.736(9) . ?
C44 H44 0.9800 . ?
N37 O37 1.275(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 C1 C2 C4 146.8(8) 2_656 . . . ?
C32 C1 C2 C4 6.3(10) . . . . ?
C2 C1 C2 C4 -102.2(9) 2_656 . . . ?
C32 C1 C2 C3 -9.4(10) 2_656 . . . ?
C32 C1 C2 C3 -149.8(7) . . . . ?
C2 C1 C2 C3 101.6(9) 2_656 . . . ?
C32 C1 C2 C2 -111.0(7) 2_656 . . 2_656 ?
C32 C1 C2 C2 108.6(7) . . . 2_656 ?
C4 C2 C3 C14 137.0(7) . . . . ?
C1 C2 C3 C14 -62.2(9) . . . . ?
C2 C2 C3 C14 7.0(9) 2_656 . . . ?
C4 C2 C3 C6 -8.1(7) . . . . ?
C1 C2 C3 C6 152.7(6) . . . . ?
C2 C2 C3 C6 -138.1(6) 2_656 . . . ?
C3 C2 C4 C7 -137.5(7) . . . . ?
C1 C2 C4 C7 62.0(9) . . . . ?
C2 C2 C4 C7 -8.0(10) 2_656 . . . ?
C3 C2 C4 C5 8.3(7) . . . . ?
C1 C2 C4 C5 -152.3(6) . . . . ?
C2 C2 C4 C5 137.8(6) 2_656 . . . ?
C7 C4 C5 C10 -3.1(12) . . . . ?
C2 C4 C5 C10 -150.3(8) . . . . ?
C7 C4 C5 C6 141.7(8) . . . . ?
C2 C4 C5 C6 -5.5(9) . . . . ?
C10 C5 C6 C13 0.9(14) . . . . ?
C4 C5 C6 C13 -144.3(9) . . . . ?
C10 C5 C6 C3 145.2(8) . . . . ?
C4 C5 C6 C3 0.1(9) . . . . ?
C14 C3 C6 C13 8.1(12) . . . . ?
C2 C3 C6 C13 152.4(7) . . . . ?
C14 C3 C6 C5 -139.1(9) . . . . ?
C2 C3 C6 C5 5.2(9) . . . . ?
C5 C4 C7 C14 -136.0(8) . . . 2_656 ?
C2 C4 C7 C14 7.4(12) . . . 2_656 ?
C5 C4 C7 C8 2.0(12) . . . . ?
C2 C4 C7 C8 145.4(8) . . . . ?
C4 C7 C8 C9 2.6(13) . . . . ?
C14 C7 C8 C9 145.7(9) 2_656 . . . ?
C4 C7 C8 C16 -142.7(8) . . . . ?
C14 C7 C8 C16 0.3(9) 2_656 . . . ?
C16 C8 C9 C10 132.5(10) . . . . ?
C7 C8 C9 C10 -6.1(13) . . . . ?
C16 C8 C9 C19 -0.2(15) . . . . ?
C7 C8 C9 C19 -138.9(9) . . . . ?
C4 C5 C10 C9 -0.4(13) . . . . ?
C6 C5 C10 C9 -141.0(10) . . . . ?
C4 C5 C10 C11 143.1(10) . . . . ?
C6 C5 C10 C11 2.4(14) . . . . ?
C8 C9 C10 C5 5.1(14) . . . . ?
C19 C9 C10 C5 140.9(10) . . . . ?
C8 C9 C10 C11 -141.3(9) . . . . ?
C19 C9 C10 C11 -5.5(13) . . . . ?
C5 C10 C11 C12 -2.3(15) . . . . ?
C9 C10 C11 C12 144.9(11) . . . . ?
C5 C10 C11 C20 -144.9(9) . . . . ?
C9 C10 C11 C20 2.3(11) . . . . ?
C20 C11 C12 C13 133.6(13) . . . . ?
C10 C11 C12 C13 -1.1(17) . . . . ?
C20 C11 C12 C23 -3.4(15) . . . . ?
C10 C11 C12 C23 -138.0(11) . . . . ?
C5 C6 C13 C25 132.7(13) . . . . ?
C3 C6 C13 C25 -8.8(15) . . . . ?
C5 C6 C13 C12 -3.9(14) . . . . ?
C3 C6 C13 C12 -145.3(10) . . . . ?
C11 C12 C13 C25 -138.5(13) . . . . ?
C23 C12 C13 C25 1.5(12) . . . . ?
C11 C12 C13 C6 3.9(16) . . . . ?
C23 C12 C13 C6 143.9(9) . . . . ?
C6 C3 C14 C7 132.4(9) . . . 2_656 ?
C2 C3 C14 C7 -8.4(12) . . . 2_656 ?
C6 C3 C14 C15 -6.6(12) . . . . ?
C2 C3 C14 C15 -147.4(7) . . . . ?
C3 C14 C15 C25 5.8(14) . . . . ?
C7 C14 C15 C25 -139.0(11) 2_656 . . . ?
C3 C14 C15 C16 144.0(8) . . . 2_656 ?
C7 C14 C15 C16 -0.8(10) 2_656 . . 2_656 ?
C9 C8 C16 C15 -143.9(10) . . . 2_656 ?
C7 C8 C16 C15 -0.9(10) . . . 2_656 ?
C9 C8 C16 C17 4.5(14) . . . . ?
C7 C8 C16 C17 147.6(8) . . . . ?
C15 C16 C17 C31 1.1(17) 2_656 . . 2_656 ?
C8 C16 C17 C31 -143.0(10) . . . 2_656 ?
C15 C16 C17 C18 137.5(13) 2_656 . . . ?
C8 C16 C17 C18 -6.6(16) . . . . ?
C16 C17 C18 C19 4.1(17) . . . . ?
C31 C17 C18 C19 143.7(11) 2_656 . . . ?
C16 C17 C18 C27 -138.1(11) . . . . ?
C31 C17 C18 C27 1.5(11) 2_656 . . . ?
C27 C18 C19 C20 -6.6(18) . . . . ?
C17 C18 C19 C20 -141.7(11) . . . . ?
C27 C18 C19 C9 136.0(12) . . . . ?
C17 C18 C19 C9 0.9(18) . . . . ?
C8 C9 C19 C18 -2.7(18) . . . . ?
C10 C9 C19 C18 -140.6(13) . . . . ?
C8 C9 C19 C20 144.3(11) . . . . ?
C10 C9 C19 C20 6.5(14) . . . . ?
C18 C19 C20 C21 3.6(17) . . . . ?
C9 C19 C20 C21 -145.8(10) . . . . ?
C18 C19 C20 C11 144.2(11) . . . . ?
C9 C19 C20 C11 -5.2(14) . . . . ?
C12 C11 C20 C19 -137.7(13) . . . . ?
C10 C11 C20 C19 2.0(12) . . . . ?
C12 C11 C20 C21 3.6(16) . . . . ?
C10 C11 C20 C21 143.3(9) . . . . ?
C19 C20 C21 C28 -0.8(16) . . . . ?
C11 C20 C21 C28 -139.5(11) . . . . ?
C19 C20 C21 C22 137.4(14) . . . . ?
C11 C20 C21 C22 -1.2(16) . . . . ?
C20 C21 C22 C23 -1.0(17) . . . . ?
C28 C21 C22 C23 141.4(11) . . . . ?
C20 C21 C22 C30 -141.0(11) . . . . ?
C28 C21 C22 C30 1.5(11) . . . . ?
C21 C22 C23 C24 -138.7(12) . . . . ?
C30 C22 C23 C24 -2.2(16) . . . . ?
C21 C22 C23 C12 1.3(18) . . . . ?
C30 C22 C23 C12 137.8(12) . . . . ?
C11 C12 C23 C22 0.8(17) . . . . ?
C13 C12 C23 C22 -143.1(12) . . . . ?
C11 C12 C23 C24 145.1(11) . . . . ?
C13 C12 C23 C24 1.1(12) . . . . ?
C22 C23 C24 C31 6.5(17) . . . . ?
C12 C23 C24 C31 -139.1(12) . . . . ?
C22 C23 C24 C25 142.3(11) . . . . ?
C12 C23 C24 C25 -3.2(13) . . . . ?
C16 C15 C25 C13 -141.0(11) 2_656 . . . ?
C14 C15 C25 C13 -6.2(16) . . . . ?
C16 C15 C25 C24 2.1(17) 2_656 . . . ?
C14 C15 C25 C24 136.8(11) . . . . ?
C6 C13 C25 C15 7.9(17) . . . . ?
C12 C13 C25 C15 145.7(10) . . . . ?
C6 C13 C25 C24 -141.3(10) . . . . ?
C12 C13 C25 C24 -3.5(13) . . . . ?
C31 C24 C25 C15 0.1(17) . . . . ?
C23 C24 C25 C15 -141.8(13) . . . . ?
C31 C24 C25 C13 146.1(11) . . . . ?
C23 C24 C25 C13 4.2(14) . . . . ?
C30 C26 C27 C28 1.8(15) 2_656 . . . ?
C31 C26 C27 C28 -142.6(9) 2_656 . . . ?
C30 C26 C27 C18 144.6(9) 2_656 . . . ?
C31 C26 C27 C18 0.2(12) 2_656 . . . ?
C19 C18 C27 C28 6.4(17) . . . . ?
C17 C18 C27 C28 144.2(10) . . . . ?
C19 C18 C27 C26 -138.8(13) . . . . ?
C17 C18 C27 C26 -1.1(12) . . . . ?
C26 C27 C28 C21 137.4(11) . . . . ?
C18 C27 C28 C21 -3.4(14) . . . . ?
C26 C27 C28 C29 0.9(14) . . . . ?
C18 C27 C28 C29 -139.8(10) . . . . ?
C20 C21 C28 C27 0.9(15) . . . . ?
C22 C21 C28 C27 -142.5(10) . . . . ?
C20 C21 C28 C29 140.8(9) . . . . ?
C22 C21 C28 C29 -2.6(10) . . . . ?
C27 C28 C29 C29 -1.4(12) . . . 2_656 ?
C21 C28 C29 C29 -143.0(8) . . . 2_656 ?
C27 C28 C29 C30 144.4(9) . . . . ?
C21 C28 C29 C30 2.8(9) . . . . ?
C29 C29 C30 C26 3.6(13) 2_656 . . 2_656 ?
C28 C29 C30 C26 -141.9(9) . . . 2_656 ?
C29 C29 C30 C22 143.6(8) 2_656 . . . ?
C28 C29 C30 C22 -1.8(9) . . . . ?
C23 C22 C30 C26 -0.7(15) . . . 2_656 ?
C21 C22 C30 C26 139.6(10) . . . 2_656 ?
C23 C22 C30 C29 -140.1(10) . . . . ?
C21 C22 C30 C29 0.2(11) . . . . ?
C23 C24 C31 C17 132.4(13) . . . 2_656 ?
C25 C24 C31 C17 -1.9(16) . . . 2_656 ?
C23 C24 C31 C26 -6.9(16) . . . 2_656 ?
C25 C24 C31 C26 -141.3(10) . . . 2_656 ?
C32 C1 C32 O32 -119.5(11) 2_656 . . . ?
C2 C1 C32 O32 23.6(12) . . . . ?
C2 C1 C32 O32 96.6(10) 2_656 . . . ?
C32 C1 C32 O33 55.0(5) 2_656 . . . ?
C2 C1 C32 O33 -161.8(6) . . . . ?
C2 C1 C32 O33 -88.8(8) 2_656 . . . ?
O33 C34 C35 C36 -178.5(6) . . . . ?
C39 C34 C35 C36 -61.3(9) . . . . ?
C34 C35 C36 N37 47.1(9) . . . . ?
C34 C35 C36 C41 166.8(7) . . . . ?
C34 C35 C36 C40 -73.5(9) . . . . ?
O33 C34 C39 C38 175.1(7) . . . . ?
C35 C34 C39 C38 58.6(10) . . . . ?
N37 C38 C39 C34 -43.3(10) . . . . ?
C43 C38 C39 C34 -165.5(8) . . . . ?
C42 C38 C39 C34 75.7(10) . . . . ?
C39 C38 N37 O37 -169.1(7) . . . . ?
C43 C38 N37 O37 -44.5(10) . . . . ?
C42 C38 N37 O37 70.7(9) . . . . ?
C39 C38 N37 C36 33.7(11) . . . . ?
C43 C38 N37 C36 158.3(7) . . . . ?
C42 C38 N37 C36 -86.5(9) . . . . ?
C35 C36 N37 O37 167.0(6) . . . . ?
C41 C36 N37 O37 49.2(9) . . . . ?
C40 C36 N37 O37 -71.0(9) . . . . ?
C35 C36 N37 C38 -35.8(10) . . . . ?
C41 C36 N37 C38 -153.6(8) . . . . ?
C40 C36 N37 C38 86.1(9) . . . . ?
O32 C32 O33 C34 -0.7(14) . . . . ?
C1 C32 O33 C34 -175.3(6) . . . . ?
C39 C34 O33 C32 100.2(9) . . . . ?
C35 C34 O33 C32 -141.7(7) . . . . ?
