#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/19/4001962.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_4001962
loop_
_publ_author_name
'Ding, Lin'
'Li, Hai-Bin'
'Lei, Ting'
'Ying, Han-Ze'
'Wang, Rui-Bo'
'Zhou, Yan'
'Su, Zhong-Min'
'Pei, Jian'
_publ_section_title
;
 Alkylene-Chain Effect on Microwire Growth and Crystal Packing of
 π-Moieties
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1944
_journal_paper_doi               10.1021/cm300747v
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C80 H68 Cl12 N2 O8'
_chemical_formula_weight         1610.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.18(3)
_cell_angle_beta                 103.41(3)
_cell_angle_gamma                100.78(3)
_cell_formula_units_Z            1
_cell_length_a                   9.756(2)
_cell_length_b                   13.361(3)
_cell_length_c                   15.794(3)
_cell_measurement_temperature    113(2)
_cell_volume                     1875.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15460
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.9241
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         7.073
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.480
_refine_ls_extinction_coef       0.06(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   3.588
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     559
_refine_ls_restrained_S_all      3.453
_refine_ls_R_factor_all          0.4862
_refine_ls_R_factor_gt           0.4538
_refine_ls_shift/su_max          0.761
_refine_ls_shift/su_mean         0.110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7954
_refine_ls_wR_factor_ref         0.8236
_reflns_number_gt                3729
_reflns_number_total             6599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            DFAI-C12.cif
_cod_data_source_block           r91118g
_cod_original_cell_volume        1875.7(7)
_cod_database_code               4001962
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 1.6410(14) 0.4753(9) 0.1913(8) 0.036(3) Uani 1 1 d U
O2 O 1.6115(15) 0.7646(9) 0.0933(9) 0.043(3) Uani 1 1 d U
O3 O 1.7448(16) 0.9835(11) -0.1659(10) 0.053(3) Uani 1 1 d U
O4 O 1.8083(14) 0.0943(10) 0.1768(9) 0.044(3) Uani 1 1 d U
N1 N 1.6150(17) 0.6293(12) 0.1603(11) 0.042(3) Uani 1 1 d U
C1 C 1.653(2) 0.5307(14) 0.1460(13) 0.035(3) Uani 1 1 d U
C2 C 1.710(2) 0.5199(14) 0.0659(13) 0.037(3) Uani 1 1 d U
C3 C 1.761(2) 0.4380(14) 0.0232(12) 0.033(3) Uani 1 1 d U
C4 C 1.797(2) 0.4450(14) -0.0597(13) 0.036(3) Uani 1 1 d U
C5 C 1.853(2) 0.3693(15) -0.1253(13) 0.039(3) Uani 1 1 d U
C6 C 1.902(2) 0.2841(15) -0.1242(15) 0.044(4) Uani 1 1 d U
H6 H 1.9086 0.2561 -0.0741 0.053 Uiso 1 1 calc R
C7 C 1.946(2) 0.2350(16) -0.2020(14) 0.045(4) Uani 1 1 d U
H7 H 1.9793 0.1721 -0.2042 0.054 Uiso 1 1 calc R
C8 C 1.942(2) 0.2756(16) -0.2691(15) 0.047(4) Uani 1 1 d U
H8 H 1.9796 0.2441 -0.3163 0.056 Uiso 1 1 calc R
C9 C 1.882(2) 0.3675(16) -0.2766(14) 0.044(3) Uani 1 1 d U
C10 C 1.869(2) 0.4127(16) -0.3469(14) 0.043(4) Uani 1 1 d U
H10 H 1.8921 0.3820 -0.4011 0.052 Uiso 1 1 calc R
C11 C 1.822(2) 0.5024(16) -0.3347(14) 0.046(4) Uani 1 1 d U
H11 H 1.8177 0.5365 -0.3811 0.055 Uiso 1 1 calc R
C12 C 1.780(2) 0.5495(15) -0.2577(13) 0.039(4) Uani 1 1 d U
H12 H 1.7379 0.6083 -0.2557 0.047 Uiso 1 1 calc R
C13 C 1.803(2) 0.5062(15) -0.1835(13) 0.039(3) Uani 1 1 d U
C14 C 1.851(2) 0.4101(15) -0.1971(14) 0.041(3) Uani 1 1 d U
C15 C 1.775(2) 0.5285(15) -0.0961(13) 0.038(3) Uani 1 1 d U
C16 C 1.729(2) 0.6158(15) -0.0498(14) 0.042(3) Uani 1 1 d U
C17 C 1.694(2) 0.6023(14) 0.0292(13) 0.039(3) Uani 1 1 d U
C18 C 1.648(2) 0.6822(15) 0.0923(14) 0.042(4) Uani 1 1 d U
C19 C 1.729(2) 0.7131(15) -0.0797(14) 0.043(3) Uani 1 1 d U
C20 C 1.861(2) 0.7762(15) -0.0824(14) 0.045(4) Uani 1 1 d U
H20 H 1.9501 0.7569 -0.0650 0.054 Uiso 1 1 calc R
C21 C 1.859(2) 0.8645(15) -0.1101(14) 0.043(4) Uani 1 1 d U
H21 H 1.9485 0.9082 -0.1096 0.051 Uiso 1 1 calc R
C22 C 1.736(2) 0.8916(16) -0.1380(14) 0.045(3) Uani 1 1 d U
C23 C 1.603(2) 0.8360(15) -0.1377(13) 0.043(4) Uani 1 1 d U
H23 H 1.5177 0.8585 -0.1569 0.051 Uiso 1 1 calc R
C24 C 1.598(2) 0.7445(16) -0.1080(14) 0.046(4) Uani 1 1 d U
H24 H 1.5078 0.7040 -0.1069 0.055 Uiso 1 1 calc R
C25 C 1.627(3) 1.0053(19) -0.2092(18) 0.062(6) Uani 1 1 d U
H25A H 1.5874 0.9551 -0.2711 0.092 Uiso 1 1 calc R
H25B H 1.6520 1.0784 -0.2127 0.092 Uiso 1 1 calc R
H25C H 1.5539 0.9986 -0.1762 0.092 Uiso 1 1 calc R
C26 C 1.774(2) 0.3411(14) 0.0577(13) 0.035(3) Uani 1 1 d U
C27 C 1.854(2) 0.3615(14) 0.1498(12) 0.034(3) Uani 1 1 d U
H27 H 1.9030 0.4331 0.1858 0.040 Uiso 1 1 calc R
C28 C 1.8630(19) 0.2823(13) 0.1878(13) 0.033(3) Uani 1 1 d U
H28 H 1.9134 0.2968 0.2505 0.040 Uiso 1 1 calc R
C29 C 1.795(2) 0.1777(14) 0.1315(13) 0.037(3) Uani 1 1 d U
C30 C 1.713(2) 0.1550(15) 0.0416(14) 0.041(4) Uani 1 1 d U
H30 H 1.6596 0.0840 0.0067 0.049 Uiso 1 1 calc R
C31 C 1.712(2) 0.2359(14) 0.0046(13) 0.037(4) Uani 1 1 d U
H31 H 1.6675 0.2203 -0.0590 0.045 Uiso 1 1 calc R
C32 C 1.737(2) -0.0151(16) 0.1244(15) 0.050(5) Uani 1 1 d U
H32A H 1.6534 -0.0176 0.0747 0.075 Uiso 1 1 calc R
H32B H 1.7028 -0.0539 0.1639 0.075 Uiso 1 1 calc R
H32C H 1.8057 -0.0483 0.0988 0.075 Uiso 1 1 calc R
C33 C 1.552(2) 0.6705(16) 0.2344(14) 0.048(4) Uani 1 1 d U
H33A H 1.4851 0.6096 0.2412 0.057 Uiso 1 1 calc R
H33B H 1.4937 0.7188 0.2159 0.057 Uiso 1 1 calc R
C34 C 1.665(3) 0.7318(18) 0.3285(16) 0.057(4) Uani 1 1 d U
H34A H 1.7245 0.6842 0.3474 0.069 Uiso 1 1 calc R
H34B H 1.7315 0.7938 0.3225 0.069 Uiso 1 1 calc R
C35 C 1.603(3) 0.767(2) 0.3939(18) 0.064(5) Uani 1 1 d U
H35A H 1.5464 0.7027 0.4034 0.076 Uiso 1 1 calc R
H35B H 1.6825 0.8039 0.4512 0.076 Uiso 1 1 calc R
C36 C 1.497(3) 0.844(2) 0.3827(19) 0.068(5) Uani 1 1 d U
H36A H 1.4202 0.8093 0.3258 0.081 Uiso 1 1 d R
H36B H 1.5561 0.9069 0.3762 0.081 Uiso 1 1 d R
C37 C 1.430(3) 0.879(2) 0.4579(18) 0.067(5) Uani 1 1 d DU
C38 C 1.43(3) 0.994(8) 0.512(15) 0.067(8) Uani 0.10 1 d PDU
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'
O O 0.0106 0.0060 '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_3
C22 O3 C25 121.3(17) .
C29 O4 C32 118.4(15) .
C1 N1 C18 110.6(14) .
C1 N1 C33 122.6(15) .
C18 N1 C33 126.8(15) .
O1 C1 N1 124.2(16) .
O1 C1 C2 130.6(18) .
N1 C1 C2 105.2(15) .
C3 C2 C17 120.0(17) .
C3 C2 C1 129.2(17) .
C17 C2 C1 110.6(17) .
C2 C3 C4 116.4(16) .
C2 C3 C26 122.7(15) .
C4 C3 C26 120.9(16) .
C3 C4 C15 121.7(17) .
C3 C4 C5 130.9(16) .
C15 C4 C5 107.3(15) .
C6 C5 C14 119.4(18) .
C6 C5 C4 135.2(18) .
C14 C5 C4 105.4(16) .
C5 C6 C7 118(2) .
C5 C6 H6 121.3 .
C7 C6 H6 121.1 .
C8 C7 C6 121(2) .
C8 C7 H7 119.4 .
C6 C7 H7 119.6 .
C7 C8 C9 124.2(19) .
C7 C8 H8 117.9 .
C9 C8 H8 117.9 .
C14 C9 C10 123.3(19) .
C14 C9 C8 109.0(18) .
C10 C9 C8 127.4(17) .
C11 C10 C9 116.5(18) .
C11 C10 H10 121.6 .
C9 C10 H10 121.9 .
C10 C11 C12 124.7(19) .
C10 C11 H11 117.6 .
C12 C11 H11 117.7 .
C13 C12 C11 117.9(19) .
C13 C12 H12 121.1 .
C11 C12 H12 121.0 .
C12 C13 C14 116.8(17) .
C12 C13 C15 135.5(19) .
C14 C13 C15 107.3(17) .
C9 C14 C13 120.3(18) .
C9 C14 C5 128.2(19) .
C13 C14 C5 111.3(16) .
C16 C15 C4 122.0(17) .
C16 C15 C13 129.6(18) .
C4 C15 C13 108.5(17) .
C17 C16 C15 112.8(17) .
C17 C16 C19 124.7(18) .
C15 C16 C19 122.3(17) .
C16 C17 C2 126.8(18) .
C16 C17 C18 124.4(17) .
C2 C17 C18 108.5(16) .
O2 C18 N1 117.0(17) .
O2 C18 C17 137.3(18) .
N1 C18 C17 104.3(15) .
C24 C19 C20 118.2(18) .
C24 C19 C16 121.7(16) .
C20 C19 C16 120.1(19) .
C21 C20 C19 119(2) .
C21 C20 H20 120.6 .
C19 C20 H20 120.1 .
C22 C21 C20 121.9(19) .
C22 C21 H21 119.2 .
C20 C21 H21 118.9 .
C21 C22 O3 117.9(17) .
C21 C22 C23 123.1(19) .
O3 C22 C23 119.0(19) .
C24 C23 C22 118(2) .
C24 C23 H23 120.8 .
C22 C23 H23 121.3 .
C23 C24 C19 119.5(17) .
C23 C24 H24 120.2 .
C19 C24 H24 120.3 .
O3 C25 H25A 109.9 .
O3 C25 H25B 109.9 .
H25A C25 H25B 109.5 .
O3 C25 H25C 108.6 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C27 C26 C31 118.3(17) .
C27 C26 C3 117.5(16) .
C31 C26 C3 124.2(17) .
C28 C27 C26 121.7(17) .
C28 C27 H27 118.9 .
C26 C27 H27 119.4 .
C27 C28 C29 117.3(17) .
C27 C28 H28 121.4 .
C29 C28 H28 121.2 .
C30 C29 O4 122.6(16) .
C30 C29 C28 122.3(17) .
O4 C29 C28 115.0(16) .
C31 C30 C29 118.5(18) .
C31 C30 H30 120.8 .
C29 C30 H30 120.7 .
C30 C31 C26 121.2(19) .
C30 C31 H31 119.4 .
C26 C31 H31 119.4 .
O4 C32 H32A 109.6 .
O4 C32 H32B 110.0 .
H32A C32 H32B 109.5 .
O4 C32 H32C 108.9 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
N1 C33 C34 115.1(16) .
N1 C33 H33A 108.6 .
C34 C33 H33A 108.4 .
N1 C33 H33B 108.3 .
C34 C33 H33B 108.6 .
H33A C33 H33B 107.5 .
C35 C34 C33 113(2) .
C35 C34 H34A 109.7 .
C33 C34 H34A 109.1 .
C35 C34 H34B 108.4 .
C33 C34 H34B 108.8 .
H34A C34 H34B 107.8 .
C36 C35 C34 121(2) .
C36 C35 H35A 106.8 .
C34 C35 H35A 106.7 .
C36 C35 H35B 107.4 .
C34 C35 H35B 107.3 .
H35A C35 H35B 106.9 .
C35 C36 C37 118(2) .
C35 C36 H36A 108.0 .
C37 C36 H36A 108.8 .
C35 C36 H36B 105.4 .
C37 C36 H36B 108.2 .
H36A C36 H36B 107.5 .
C38 C37 C36 130(9) .
C37 C38 C38 75(6) 2_876
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.16(2) .
O2 C18 1.22(2) .
O3 C22 1.40(2) .
O3 C25 1.32(3) .
O4 C29 1.47(2) .
O4 C32 1.44(2) .
N1 C1 1.41(2) .
N1 C18 1.49(2) .
N1 C33 1.48(2) .
C1 C2 1.48(3) .
C2 C3 1.38(3) .
C2 C17 1.38(3) .
C3 C4 1.45(2) .
C3 C26 1.54(2) .
C4 C15 1.40(3) .
C4 C5 1.53(3) .
C5 C6 1.32(3) .
C5 C14 1.37(3) .
C6 C7 1.44(3) .
C6 H6 0.9500 .
C7 C8 1.30(3) .
C7 H7 0.9500 .
C8 C9 1.47(3) .
C8 H8 0.9500 .
C9 C14 1.37(3) .
C9 C10 1.38(3) .
C10 C11 1.35(3) .
C10 H10 0.9500 .
C11 C12 1.42(3) .
C11 H11 0.9500 .
C12 C13 1.42(3) .
C12 H12 0.9500 .
C13 C14 1.44(3) .
C13 C15 1.44(3) .
C15 C16 1.42(3) .
C16 C17 1.41(3) .
C16 C19 1.49(3) .
C17 C18 1.48(3) .
C19 C24 1.43(3) .
C19 C20 1.42(3) .
C20 C21 1.36(3) .
C20 H20 0.9500 .
C21 C22 1.33(3) .
C21 H21 0.9500 .
C22 C23 1.37(3) .
C23 C24 1.41(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.41(3) .
C26 C31 1.38(2) .
C27 C28 1.35(2) .
C27 H27 0.9500 .
C28 C29 1.40(2) .
C28 H28 0.9500 .
C29 C30 1.38(3) .
C30 C31 1.35(3) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.55(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.35(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.60(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.51(4) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.56(4) .
C38 C38 1.5(5) 2_876
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_4
C18 N1 C1 O1 177.9(18) .
C33 N1 C1 O1 -2(3) .
C18 N1 C1 C2 -1(2) .
C33 N1 C1 C2 179.7(16) .
O1 C1 C2 C3 2(4) .
N1 C1 C2 C3 -179.8(18) .
O1 C1 C2 C17 176(2) .
N1 C1 C2 C17 -5(2) .
C17 C2 C3 C4 0(3) .
C1 C2 C3 C4 174.1(18) .
C17 C2 C3 C26 -176.8(17) .
C1 C2 C3 C26 -3(3) .
C2 C3 C4 C15 -2(3) .
C26 C3 C4 C15 175.0(17) .
C2 C3 C4 C5 -178.6(18) .
C26 C3 C4 C5 -2(3) .
C3 C4 C5 C6 -10(4) .
C15 C4 C5 C6 173(2) .
C3 C4 C5 C14 173.5(18) .
C15 C4 C5 C14 -3(2) .
C14 C5 C6 C7 -3(3) .
C4 C5 C6 C7 -179.5(18) .
C5 C6 C7 C8 2(3) .
C6 C7 C8 C9 -5(3) .
C7 C8 C9 C14 8(3) .
C7 C8 C9 C10 -178(2) .
C14 C9 C10 C11 -1(3) .
C8 C9 C10 C11 -174.3(19) .
C9 C10 C11 C12 -3(3) .
C10 C11 C12 C13 7(3) .
C11 C12 C13 C14 -7(3) .
C11 C12 C13 C15 -179.3(19) .
C10 C9 C14 C13 0(3) .
C8 C9 C14 C13 175.0(16) .
C10 C9 C14 C5 176(2) .
C8 C9 C14 C5 -9(3) .
C12 C13 C14 C9 3(3) .
C15 C13 C14 C9 177.9(17) .
C12 C13 C14 C5 -172.9(17) .
C15 C13 C14 C5 2(2) .
C6 C5 C14 C9 8(3) .
C4 C5 C14 C9 -174.9(19) .
C6 C5 C14 C13 -176.4(17) .
C4 C5 C14 C13 1(2) .
C3 C4 C15 C16 6(3) .
C5 C4 C15 C16 -177.2(17) .
C3 C4 C15 C13 -172.9(16) .
C5 C4 C15 C13 4(2) .
C12 C13 C15 C16 -9(4) .
C14 C13 C15 C16 177.9(18) .
C12 C13 C15 C4 169(2) .
C14 C13 C15 C4 -4(2) .
C4 C15 C16 C17 -6(3) .
C13 C15 C16 C17 171.7(18) .
C4 C15 C16 C19 169.6(18) .
C13 C15 C16 C19 -12(3) .
C15 C16 C17 C2 5(3) .
C19 C16 C17 C2 -171.2(19) .
C15 C16 C17 C18 177.6(18) .
C19 C16 C17 C18 2(3) .
C3 C2 C17 C16 -2(3) .
C1 C2 C17 C16 -176.7(18) .
C3 C2 C17 C18 -175.6(16) .
C1 C2 C17 C18 9(2) .
C1 N1 C18 O2 175.0(17) .
C33 N1 C18 O2 -5(3) .
C1 N1 C18 C17 6(2) .
C33 N1 C18 C17 -174.3(17) .
C16 C17 C18 O2 11(4) .
C2 C17 C18 O2 -175(2) .
C16 C17 C18 N1 176.5(17) .
C2 C17 C18 N1 -9(2) .
C17 C16 C19 C24 -66(3) .
C15 C16 C19 C24 119(2) .
C17 C16 C19 C20 116(2) .
C15 C16 C19 C20 -60(3) .
C24 C19 C20 C21 1(3) .
C16 C19 C20 C21 179.8(19) .
C19 C20 C21 C22 -2(3) .
C20 C21 C22 O3 -179.6(18) .
C20 C21 C22 C23 3(3) .
C25 O3 C22 C21 168(2) .
C25 O3 C22 C23 -14(3) .
C21 C22 C23 C24 -1(3) .
O3 C22 C23 C24 -179.1(18) .
C22 C23 C24 C19 0(3) .
C20 C19 C24 C23 0(3) .
C16 C19 C24 C23 -178.6(18) .
C2 C3 C26 C27 -54(2) .
C4 C3 C26 C27 129.0(18) .
C2 C3 C26 C31 125(2) .
C4 C3 C26 C31 -51(2) .
C31 C26 C27 C28 -4(3) .
C3 C26 C27 C28 175.3(16) .
C26 C27 C28 C29 3(3) .
C32 O4 C29 C30 2(2) .
C32 O4 C29 C28 177.8(15) .
C27 C28 C29 C30 -4(3) .
C27 C28 C29 O4 179.9(16) .
O4 C29 C30 C31 -177.4(16) .
C28 C29 C30 C31 7(3) .
C29 C30 C31 C26 -8(3) .
C27 C26 C31 C30 7(3) .
C3 C26 C31 C30 -172.4(18) .
C1 N1 C33 C34 84(2) .
C18 N1 C33 C34 -95(2) .
N1 C33 C34 C35 -179.3(19) .
C33 C34 C35 C36 -58(3) .
C34 C35 C36 C37 179(2) .
C35 C36 C37 C38 127(14) .
C36 C37 C38 C38 -31(28) 2_876
