data_8000062
loop_
_publ_author_name
'Masakazu Hirotsu'
'Naoki Ohno'
'Takashi Nakajima'
'Keiji Ueno'
_publ_contact_letter           ' ?'
_publ_section_title
;
 Synthesis of a Cofacial Schiff-Base Dimanganese(III) Complex for
 Asymmetric Catalytic Oxidation of Sulfides
;
_journal_issue                 6
_journal_name_full             'Chemistry Letters'
_journal_page_first            848
_journal_volume                34
_journal_year                  2005
_chemical_absolute_configuration ?
_chemical_formula_analytical   ?
_chemical_formula_iupac        'C29 H22 O5'
_chemical_formula_moiety       'C29 H22 O5'
_chemical_formula_structural   ?
_chemical_formula_sum          'C29 H22 O5'
_chemical_formula_weight       450.48
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic      ' ?'
_symmetry_cell_setting         monoclinic
_symmetry_space_group_name_Hall ?
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_audit_creation_date           'September 2, 2003'
_audit_creation_method         'by teXsan'
_audit_update_record           ?
_cell_angle_alpha              90
_cell_angle_beta               91.68(2)
_cell_angle_gamma              90
_cell_formula_units_Z          4
_cell_length_a                 8.668(2)
_cell_length_b                 19.732(2)
_cell_length_c                 13.264(2)
_cell_measurement_reflns_used  25
_cell_measurement_temperature  295.2
_cell_measurement_theta_max    12.4
_cell_measurement_theta_min    10.1
_cell_volume                   2267.6(7)
_computing_cell_refinement     'Rigaku/AFC Diffractometer Control'
_computing_data_collection     'Rigaku/AFC Diffractometer Control'
_computing_data_reduction      'teXsan Ver. 1.11'
_computing_molecular_graphics  ?
_computing_publication_material 'teXsan Ver. 1.11'
_computing_structure_refinement 'SHELXL97 (Sheldrick et al., 1997)'
_computing_structure_solution  'SHELXS97 (Sheldrick et al., 1997)'
_diffrn_ambient_temperature    295.2
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Rigaku AFC7S'
_diffrn_measurement_method     \w-2\q
_diffrn_radiation_collimation  '0.5 mm'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'sealed X-ray tube'
_diffrn_radiation_type         'Mo K\a'
_diffrn_radiation_wavelength   0.71069
_diffrn_reflns_av_R_equivalents 0.032
_diffrn_reflns_av_sigmaI/netI  0.145
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_k_max     25
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_l_max     17
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_number          5532
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full      27.50
_diffrn_reflns_theta_max       27.50
_diffrn_reflns_theta_min       2.06
_diffrn_standards_decay_%      0.00
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time ?
_diffrn_standards_number       3
_exptl_absorpt_coefficient_mu  0.090
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          colorless
_exptl_crystal_density_diffrn  1.319
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     prismatic
_exptl_crystal_F_000           944.00
_exptl_crystal_size_max        0.320
_exptl_crystal_size_mid        0.120
_exptl_crystal_size_min        0.120
_exptl_crystal_size_rad        ?
_refine_diff_density_max       0.39
_refine_diff_density_min       -0.20
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
_refine_ls_abs_structure_Rogers ?
_refine_ls_extinction_coef     0.0034
_refine_ls_extinction_method   SHELXL
_refine_ls_goodness_of_fit_all ?
_refine_ls_goodness_of_fit_ref 0.917
_refine_ls_hydrogen_treatment  refall
_refine_ls_matrix_type         full
_refine_ls_number_constraints  ?
_refine_ls_number_parameters   396
_refine_ls_number_reflns       1965
_refine_ls_number_restraints   ?
_refine_ls_restrained_S_all    0.917
_refine_ls_restrained_S_obs    ?
_refine_ls_R_factor_all        0.2169
_refine_ls_R_factor_gt         0.0596
_refine_ls_shift/su_max        0.0170
_refine_ls_shift/su_mean       0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0743P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_all       ?
_refine_ls_wR_factor_ref       0.1841
_reflns_number_gt              1965
_reflns_number_total           5200
_reflns_threshold_expression   F>4\s(F)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4308(2) 0.5873(1) 0.3107(2) 0.0502(6) Uani 1.00 d . . .
O2 O 0.6305(5) 0.8287(2) 0.5897(3) 0.097(1) Uani 1.00 d . . .
O3 O 0.8652(3) 0.8024(2) 0.4710(2) 0.102(1) Uani 1.00 d . . .
O4 O 0.9992(4) 0.6485(2) 0.5988(3) 0.0909(10) Uani 1.00 d . . .
O5 O 0.7465(4) 0.6808(1) 0.6895(2) 0.0950(10) Uani 1.00 d . . .
C1 C 0.2617(3) 0.6796(1) 0.3113(2) 0.0437(7) Uani 1.00 d . . .
C2 C 0.1256(4) 0.7103(2) 0.2768(3) 0.0585(9) Uani 1.00 d . . .
C3 C 0.0327(5) 0.6795(2) 0.2041(3) 0.071(1) Uani 1.00 d . . .
C4 C 0.0728(4) 0.6177(2) 0.1653(3) 0.0598(10) Uani 1.00 d . . .
C5 C 0.2061(4) 0.5840(2) 0.1971(2) 0.0468(8) Uani 1.00 d . . .
C6 C 0.2978(3) 0.6163(2) 0.2709(2) 0.0434(7) Uani 1.00 d . . .
C7 C 0.6223(4) 0.5034(2) 0.3172(2) 0.0507(8) Uani 1.00 d . . .
C8 C 0.6805(5) 0.4427(2) 0.2811(3) 0.063(1) Uani 1.00 d . . .
C9 C 0.6031(5) 0.4067(2) 0.2075(3) 0.070(1) Uani 1.00 d . . .
C10 C 0.4660(5) 0.4302(2) 0.1667(3) 0.0608(10) Uani 1.00 d . . .
C11 C 0.4016(4) 0.4911(2) 0.1995(2) 0.0484(8) Uani 1.00 d . . .
C12 C 0.4826(4) 0.5261(2) 0.2742(2) 0.0454(8) Uani 1.00 d . . .
C13 C 0.2501(4) 0.5163(2) 0.1520(2) 0.0516(8) Uani 1.00 d . . .
C14 C 0.2705(8) 0.5258(3) 0.0382(3) 0.086(1) Uani 1.00 d . . .
C15 C 0.1219(6) 0.4647(2) 0.1718(4) 0.073(1) Uani 1.00 d . . .
C16 C 0.5453(5) 0.7901(2) 0.5233(3) 0.066(1) Uani 1.00 d . . .
C17 C 0.3904(5) 0.7800(2) 0.5394(3) 0.074(1) Uani 1.00 d . . .
C18 C 0.3026(5) 0.7433(2) 0.4728(3) 0.0604(9) Uani 1.00 d . . .
C19 C 0.3645(4) 0.7146(1) 0.3863(2) 0.0459(8) Uani 1.00 d . . .
C20 C 0.5196(4) 0.7237(2) 0.3705(3) 0.0469(8) Uani 1.00 d . . .
C21 C 0.6114(4) 0.7612(2) 0.4383(3) 0.0528(8) Uani 1.00 d . . .
C22 C 0.7747(5) 0.7688(2) 0.4189(3) 0.073(1) Uani 1.00 d . . .
C23 C 0.9030(4) 0.6135(2) 0.5328(3) 0.0620(10) Uani 1.00 d . . .
C24 C 0.9679(5) 0.5824(2) 0.4524(3) 0.072(1) Uani 1.00 d . . .
C25 C 0.8733(5) 0.5484(2) 0.3848(3) 0.0627(10) Uani 1.00 d . . .
C26 C 0.7138(4) 0.5427(2) 0.3945(2) 0.0498(8) Uani 1.00 d . . .
C27 C 0.6521(4) 0.5745(2) 0.4756(3) 0.0525(8) Uani 1.00 d . . .
C28 C 0.7447(4) 0.6104(2) 0.5463(2) 0.0542(9) Uani 1.00 d . . .
C29 C 0.6722(6) 0.6458(2) 0.6265(3) 0.074(1) Uani 1.00 d . . .
H1 H 0.094(3) 0.754(1) 0.302(2) 0.0433(1) Uiso 1.00 calc . . .
H2 H -0.063(4) 0.702(2) 0.186(2) 0.0696(1) Uiso 1.00 calc . . .
H3 H 0.011(4) 0.598(2) 0.112(2) 0.0770(1) Uiso 1.00 calc . . .
H4 H 0.773(4) 0.428(2) 0.308(2) 0.0564(1) Uiso 1.00 calc . . .
H5 H 0.648(3) 0.366(2) 0.187(2) 0.0590(1) Uiso 1.00 calc . . .
H6 H 0.418(4) 0.406(2) 0.108(3) 0.0725(1) Uiso 1.00 calc . . .
H7 H 0.350(5) 0.562(2) 0.023(3) 0.1095(2) Uiso 1.00 calc . . .
H8 H 0.285(5) 0.487(2) 0.009(3) 0.0921(2) Uiso 1.00 calc . . .
H9 H 0.179(5) 0.543(2) 0.006(3) 0.1175(2) Uiso 1.00 calc . . .
H10 H 0.116(4) 0.458(2) 0.245(3) 0.0639(1) Uiso 1.00 calc . . .
H11 H 0.149(4) 0.423(2) 0.147(3) 0.0826(2) Uiso 1.00 calc . . .
H12 H 0.018(5) 0.479(2) 0.141(3) 0.0831(2) Uiso 1.00 calc . . .
H13 H 0.347(4) 0.799(2) 0.600(3) 0.0920(2) Uiso 1.00 calc . . .
H14 H 0.193(4) 0.734(2) 0.490(2) 0.0660(1) Uiso 1.00 calc . . .
H15 H 0.570(3) 0.704(1) 0.307(2) 0.0555(1) Uiso 1.00 calc . . .
H16 H 0.811(4) 0.748(2) 0.358(3) 0.0650(1) Uiso 1.00 calc . . .
H17 H 1.098(4) 0.587(1) 0.464(2) 0.0558(1) Uiso 1.00 calc . . .
H18 H 0.923(4) 0.526(2) 0.326(3) 0.0922(2) Uiso 1.00 calc . . .
H19 H 0.547(3) 0.571(1) 0.490(2) 0.03177(10) Uiso 1.00 calc . . .
H20 H 0.547(6) 0.636(2) 0.618(3) 0.1450(2) Uiso 1.00 calc . . .
H21 H 0.718(6) 0.832(3) 0.558(4) 0.1229(3) Uiso 1.00 calc . . .
H22 H 0.912(4) 0.663(2) 0.634(2) 0.0576(1) Uiso 1.00 calc . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.055(1) 0.044(1) 0.051(1) 0.010(1) -0.009(1) -0.009(1)
O2 0.126(3) 0.079(2) 0.084(2) -0.016(2) -0.038(2) -0.019(2)
O3 0.083(2) 0.103(2) 0.119(2) -0.034(2) -0.041(2) 0.019(2)
O4 0.082(2) 0.082(2) 0.107(2) -0.010(2) -0.033(2) -0.001(2)
O5 0.121(3) 0.089(2) 0.074(2) -0.005(2) -0.015(2) -0.010(2)
C1 0.042(2) 0.043(2) 0.046(2) -0.002(1) 0.000(1) 0.001(1)
C2 0.054(2) 0.051(2) 0.069(2) 0.009(2) -0.009(2) -0.004(2)
C3 0.060(3) 0.061(3) 0.091(3) 0.013(2) -0.025(2) -0.001(2)
C4 0.059(2) 0.058(2) 0.062(2) 0.000(2) -0.024(2) -0.001(2)
C5 0.055(2) 0.043(2) 0.043(2) -0.006(2) -0.002(2) 0.002(1)
C6 0.045(2) 0.044(2) 0.041(2) 0.005(1) -0.004(1) 0.006(1)
C7 0.050(2) 0.047(2) 0.055(2) 0.007(2) 0.005(2) -0.001(2)
C8 0.058(3) 0.052(2) 0.080(3) 0.011(2) 0.003(2) -0.008(2)
C9 0.075(3) 0.049(2) 0.087(3) 0.015(2) 0.011(2) -0.019(2)
C10 0.073(3) 0.054(2) 0.055(2) 0.002(2) 0.004(2) -0.015(2)
C11 0.057(2) 0.046(2) 0.042(2) -0.006(2) 0.007(2) -0.002(1)
C12 0.054(2) 0.037(2) 0.046(2) 0.001(2) 0.009(2) -0.002(1)
C13 0.064(2) 0.049(2) 0.042(2) -0.002(2) -0.005(2) -0.006(1)
C14 0.116(4) 0.099(4) 0.044(2) 0.014(4) -0.006(3) -0.008(3)
C15 0.070(3) 0.051(2) 0.098(4) -0.002(2) -0.007(3) -0.012(2)
C16 0.094(3) 0.045(2) 0.058(2) -0.002(2) -0.026(2) -0.010(2)
C17 0.089(3) 0.071(3) 0.062(3) 0.008(2) 0.000(2) -0.020(2)
C18 0.066(2) 0.056(2) 0.059(2) 0.004(2) 0.007(2) -0.010(2)
C19 0.057(2) 0.033(2) 0.048(2) 0.004(1) -0.002(2) -0.003(1)
C20 0.052(2) 0.041(2) 0.048(2) 0.002(2) 0.000(2) 0.003(1)
C21 0.053(2) 0.041(2) 0.063(2) 0.000(2) -0.013(2) 0.008(2)
C22 0.074(3) 0.068(3) 0.076(3) -0.009(2) -0.016(2) 0.023(2)
C23 0.061(3) 0.050(2) 0.073(3) -0.006(2) -0.019(2) 0.016(2)
C24 0.055(3) 0.067(3) 0.092(3) -0.002(2) -0.005(2) 0.009(2)
C25 0.059(3) 0.054(2) 0.075(3) 0.004(2) 0.000(2) 0.002(2)
C26 0.049(2) 0.046(2) 0.055(2) 0.007(2) -0.003(2) 0.007(2)
C27 0.051(2) 0.055(2) 0.051(2) 0.003(2) -0.001(2) 0.008(2)
C28 0.067(2) 0.047(2) 0.048(2) 0.003(2) -0.004(2) 0.004(2)
C29 0.097(3) 0.065(2) 0.060(2) -0.005(2) -0.013(2) 0.004(2)
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)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C12 120.3(2) . . . ?
C2 C1 C6 117.4(3) . . . ?
C2 C1 C19 120.2(3) . . . ?
C6 C1 C19 122.3(3) . . . ?
C1 C2 C3 120.7(3) . . . ?
C2 C3 C4 120.3(3) . . . ?
C3 C4 C5 122.0(3) . . . ?
C4 C5 C6 116.5(3) . . . ?
C4 C5 C13 121.3(3) . . . ?
C6 C5 C13 122.2(3) . . . ?
O1 C6 C1 114.7(2) . . . ?
O1 C6 C5 122.2(3) . . . ?
C1 C6 C5 123.1(3) . . . ?
C8 C7 C12 117.0(3) . . . ?
C8 C7 C26 119.6(3) . . . ?
C12 C7 C26 123.3(3) . . . ?
C7 C8 C9 121.3(4) . . . ?
C8 C9 C10 120.4(4) . . . ?
C9 C10 C11 121.2(3) . . . ?
C10 C11 C12 117.0(3) . . . ?
C10 C11 C13 120.0(3) . . . ?
C12 C11 C13 123.1(3) . . . ?
O1 C12 C7 115.1(3) . . . ?
O1 C12 C11 121.7(3) . . . ?
C7 C12 C11 123.2(3) . . . ?
C5 C13 C11 110.4(2) . . . ?
C5 C13 C14 108.5(3) . . . ?
C5 C13 C15 109.0(3) . . . ?
C11 C13 C14 108.9(3) . . . ?
C11 C13 C15 109.4(3) . . . ?
C14 C13 C15 110.7(4) . . . ?
O2 C16 C17 119.4(4) . . . ?
O2 C16 C21 121.4(4) . . . ?
C17 C16 C21 119.2(3) . . . ?
C16 C17 C18 120.4(4) . . . ?
C17 C18 C19 121.9(4) . . . ?
C1 C19 C18 120.0(3) . . . ?
C1 C19 C20 121.8(3) . . . ?
C18 C19 C20 118.0(3) . . . ?
C19 C20 C21 120.8(3) . . . ?
C16 C21 C20 119.7(3) . . . ?
C16 C21 C22 121.5(3) . . . ?
C20 C21 C22 118.8(3) . . . ?
O3 C22 C21 124.6(4) . . . ?
O4 C23 C24 117.8(4) . . . ?
O4 C23 C28 121.5(3) . . . ?
C24 C23 C28 120.7(3) . . . ?
C23 C24 C25 118.6(4) . . . ?
C24 C25 C26 123.5(4) . . . ?
C7 C26 C25 119.0(3) . . . ?
C7 C26 C27 124.5(3) . . . ?
C25 C26 C27 116.6(3) . . . ?
C26 C27 C28 121.7(3) . . . ?
C23 C28 C27 118.9(3) . . . ?
C23 C28 C29 122.0(3) . . . ?
C27 C28 C29 119.1(3) . . . ?
O5 C29 C28 122.5(4) . . . ?
C16 O2 H21 101(4) . . . ?
C23 O4 H22 89(2) . . . ?
C3 C2 H1 118.1(16) . . . ?
C1 C2 H1 121.3(16) . . . ?
C4 C3 H2 123(2) . . . ?
C2 C3 H2 117(2) . . . ?
C3 C4 H3 120(2) . . . ?
C5 C4 H3 118(2) . . . ?
C9 C8 H4 121(2) . . . ?
C7 C8 H4 117(2) . . . ?
C8 C9 H5 116.8(19) . . . ?
C10 C9 H5 122.8(19) . . . ?
C9 C10 H6 119.2(19) . . . ?
C11 C10 H6 119.3(19) . . . ?
C13 C14 H7 112(2) . . . ?
C13 C14 H8 110(3) . . . ?
H7 C14 H8 115(4) . . . ?
C13 C14 H9 111(3) . . . ?
H7 C14 H9 103(4) . . . ?
H8 C14 H9 104(4) . . . ?
C13 C15 H10 108.8(19) . . . ?
C13 C15 H11 109(2) . . . ?
H10 C15 H11 105(3) . . . ?
C13 C15 H12 113(2) . . . ?
H10 C15 H12 111(3) . . . ?
H11 C15 H12 109(3) . . . ?
C18 C17 H13 121(2) . . . ?
C16 C17 H13 119(2) . . . ?
C17 C18 H14 117.9(18) . . . ?
C19 C18 H14 120.0(18) . . . ?
C19 C20 H15 121.0(16) . . . ?
C21 C20 H15 118.2(16) . . . ?
O3 C22 H16 119(2) . . . ?
C21 C22 H16 116(2) . . . ?
C23 C24 H17 106.5(15) . . . ?
C25 C24 H17 134.5(15) . . . ?
C24 C25 H18 117(2) . . . ?
C26 C25 H18 119(2) . . . ?
C26 C27 H19 122.3(16) . . . ?
C28 C27 H19 115.8(16) . . . ?
O5 C29 H20 130(3) . . . ?
C28 C29 H20 107(2) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.378(4) . . ?
O1 C12 1.381(4) . . ?
O2 C16 1.364(5) . . ?
O3 C22 1.224(5) . . ?
O4 C23 1.377(5) . . ?
O5 C29 1.249(5) . . ?
C1 C2 1.391(4) . . ?
C1 C6 1.399(4) . . ?
C1 C19 1.486(4) . . ?
C2 C3 1.380(5) . . ?
C3 C4 1.372(5) . . ?
C4 C5 1.388(5) . . ?
C5 C6 1.396(4) . . ?
C5 C13 1.517(4) . . ?
C7 C8 1.390(5) . . ?
C7 C12 1.398(4) . . ?
C7 C26 1.494(4) . . ?
C8 C9 1.368(6) . . ?
C9 C10 1.372(6) . . ?
C10 C11 1.398(5) . . ?
C11 C12 1.383(4) . . ?
C11 C13 1.523(5) . . ?
C13 C14 1.537(5) . . ?
C13 C15 1.536(6) . . ?
C16 C17 1.380(6) . . ?
C16 C21 1.401(5) . . ?
C17 C18 1.357(6) . . ?
C18 C19 1.401(5) . . ?
C19 C20 1.379(5) . . ?
C20 C21 1.395(4) . . ?
C21 C22 1.454(6) . . ?
C23 C24 1.366(6) . . ?
C23 C28 1.391(5) . . ?
C24 C25 1.373(6) . . ?
C25 C26 1.397(5) . . ?
C26 C27 1.367(5) . . ?
C27 C28 1.407(5) . . ?
C28 C29 1.432(5) . . ?
O2 H21 0.88(5) . . ?
O4 H22 0.94(3) . . ?
C2 H1 0.96(3) . . ?
C3 H2 0.96(3) . . ?
C4 H3 0.95(3) . . ?
C8 H4 0.91(3) . . ?
C9 H5 0.93(3) . . ?
C10 H6 0.99(3) . . ?
C14 H7 1.02(4) . . ?
C14 H8 0.87(4) . . ?
C14 H9 0.95(5) . . ?
C15 H10 0.99(3) . . ?
C15 H11 0.91(4) . . ?
C15 H12 1.01(4) . . ?
C17 H13 0.97(4) . . ?
C18 H14 1.00(3) . . ?
C20 H15 1.03(3) . . ?
C22 H16 0.97(3) . . ?
C24 H17 1.14(3) . . ?
C25 H18 1.00(4) . . ?
C27 H19 0.94(3) . . ?
C29 H20 1.11(5) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O3 C3 3.396(5) . 4_665 ?
O3 C4 3.477(5) . 4_665 ?
O5 C22 3.203(5) . 4_565 ?
O5 C10 3.469(5) . 3_666 ?
O5 C15 3.577(5) . 3_666 ?
C9 C29 3.454(6) . 3_666 ?
C10 C29 3.377(6) . 3_666 ?
C24 C24 3.526(8) . 3_766 ?
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
O1 C6 C1 C2 -177.6(3) . . . . ?
O1 C6 C1 C19 3.8(4) . . . . ?
O1 C6 C5 C4 178.2(3) . . . . ?
O1 C6 C5 C13 -2.8(4) . . . . ?
O1 C12 C7 C8 -178.6(3) . . . . ?
O1 C12 C7 C26 -2.1(4) . . . . ?
O1 C12 C11 C10 178.8(3) . . . . ?
O1 C12 C11 C13 -0.3(5) . . . . ?
O2 C16 C17 C18 178.1(3) . . . . ?
O2 C16 C21 C20 -178.1(3) . . . . ?
O2 C16 C21 C22 2.4(5) . . . . ?
O3 C22 C21 C16 -3.2(6) . . . . ?
O3 C22 C21 C20 177.4(4) . . . . ?
O4 C23 C24 C25 -178.7(3) . . . . ?
O4 C23 C28 C27 179.2(3) . . . . ?
O4 C23 C28 C29 3.0(5) . . . . ?
O5 C29 C28 C23 -0.9(6) . . . . ?
O5 C29 C28 C27 -177.1(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 C6 O1 C12 -177.3(3) . . . . ?
C1 C6 C5 C4 -0.9(5) . . . . ?
C1 C6 C5 C13 178.1(3) . . . . ?
C1 C19 C18 C17 -175.0(3) . . . . ?
C1 C19 C20 C21 175.0(3) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
C2 C1 C19 C18 48.0(4) . . . . ?
C2 C1 C19 C20 -127.7(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C2 C1 C6 -1.3(5) . . . . ?
C3 C2 C1 C19 177.3(3) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C3 C4 C5 C13 -178.9(3) . . . . ?
C4 C5 C13 C11 179.4(3) . . . . ?
C4 C5 C13 C14 60.2(5) . . . . ?
C4 C5 C13 C15 -60.4(4) . . . . ?
C5 C6 O1 C12 3.6(4) . . . . ?
C5 C6 C1 C19 -177.1(3) . . . . ?
C5 C13 C11 C10 -178.1(3) . . . . ?
C5 C13 C11 C12 1.0(4) . . . . ?
C6 O1 C12 C7 177.1(3) . . . . ?
C6 O1 C12 C11 -2.0(4) . . . . ?
C6 C1 C19 C18 -133.5(3) . . . . ?
C6 C1 C19 C20 50.8(4) . . . . ?
C6 C5 C13 C11 0.5(4) . . . . ?
C6 C5 C13 C14 -118.7(4) . . . . ?
C6 C5 C13 C15 120.7(4) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C7 C12 C11 C10 -0.2(5) . . . . ?
C7 C12 C11 C13 -179.4(3) . . . . ?
C7 C26 C25 C24 -178.9(3) . . . . ?
C7 C26 C27 C28 179.4(3) . . . . ?
C8 C7 C12 C11 0.5(5) . . . . ?
C8 C7 C26 C25 41.2(5) . . . . ?
C8 C7 C26 C27 -139.0(4) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C8 C7 C12 -0.7(5) . . . . ?
C9 C8 C7 C26 -177.4(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C9 C10 C11 C13 179.4(3) . . . . ?
C10 C11 C13 C14 -59.1(4) . . . . ?
C10 C11 C13 C15 61.9(4) . . . . ?
C11 C12 C7 C26 177.0(3) . . . . ?
C12 C7 C26 C25 -135.2(3) . . . . ?
C12 C7 C26 C27 44.5(5) . . . . ?
C12 C11 C13 C14 120.0(4) . . . . ?
C12 C11 C13 C15 -119.0(4) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C16 C21 C20 C19 -0.1(5) . . . . ?
C17 C16 C21 C20 1.0(5) . . . . ?
C17 C16 C21 C22 -178.5(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C17 C16 C21 -1.0(6) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C22 179.4(3) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
C23 C28 C27 C26 0.2(5) . . . . ?
C24 C23 C28 C27 0.0(5) . . . . ?
C24 C23 C28 C29 -176.2(3) . . . . ?
C24 C25 C26 C27 1.3(5) . . . . ?
C25 C24 C23 C28 0.5(6) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C26 C27 C28 C29 176.5(3) . . . . ?
C26 C27 C28 C29 176.5(3) . . . . ?