#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/73/1507330.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_1507330
loop_
_publ_author_name
'Sygula, Andrzej'
'Sygula, Renata'
'Ellern, Arkady'
'Rabideau, Peter W.'
_publ_section_title
;
 Novel twin corannulene: synthesis and crystal structure determination of
 a dicorannulenobarrelene dicarboxylate.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              2595
_journal_page_last               2597
_journal_paper_doi               10.1021/ol034692i
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C50 H24 Cl8 O4'
_chemical_formula_weight         972.29
_chemical_name_systematic
; 
   JA034816M 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                103.057(4)
_cell_angle_beta                 98.130(4)
_cell_angle_gamma                106.156(4)
_cell_formula_units_Z            2
_cell_length_a                   9.347(2)
_cell_length_b                   15.163(4)
_cell_length_c                   16.451(4)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.40
_cell_volume                     2129.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18876
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0954P)²+5.1666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                7000
_reflns_number_total             9559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol034692isi20030609_113558.cif
_cod_data_source_block           rab03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2128.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507330
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
C1 C 0.2206(5) 0.6472(4) 0.0374(3) 0.0490(11) Uani 1 1 d .
H1 H 0.1946 0.6299 -0.0233 0.059 Uiso 1 1 calc R
C2 C 0.1853(5) 0.5768(4) 0.0782(3) 0.0497(11) Uani 1 1 d .
H2 H 0.1365 0.5124 0.0447 0.060 Uiso 1 1 calc R
C3 C 0.2203(4) 0.5976(3) 0.1712(3) 0.0420(9) Uani 1 1 d .
C4 C 0.2717(4) 0.6938(3) 0.2128(2) 0.0329(8) Uani 1 1 d .
C5 C 0.3084(4) 0.7655(3) 0.1705(2) 0.0352(8) Uani 1 1 d .
C6 C 0.2954(5) 0.7461(3) 0.0836(2) 0.0425(10) Uani 1 1 d .
C7 C 0.3861(5) 0.8234(4) 0.0558(3) 0.0483(11) Uani 1 1 d .
H7 H 0.3702 0.8196 -0.0034 0.058 Uiso 1 1 calc R
C8 C 0.4946(5) 0.9019(4) 0.1130(3) 0.0468(10) Uani 1 1 d .
H8 H 0.5528 0.9506 0.0921 0.056 Uiso 1 1 calc R
C9 C 0.5235(5) 0.9131(3) 0.2045(3) 0.0389(9) Uani 1 1 d .
C10 C 0.4192(4) 0.8472(3) 0.2288(2) 0.0323(8) Uani 1 1 d .
C11 C 0.4493(4) 0.8256(3) 0.3077(2) 0.0276(7) Uani 1 1 d .
C12 C 0.3589(4) 0.7309(3) 0.2982(2) 0.0295(7) Uani 1 1 d .
C13 C 0.2403(5) 0.5364(3) 0.2234(3) 0.0444(10) Uani 1 1 d .
H13 H 0.1951 0.4692 0.2000 0.053 Uiso 1 1 calc R
C14 C 0.3234(4) 0.5722(3) 0.3070(3) 0.0367(8) Uani 1 1 d .
H14 H 0.3317 0.5291 0.3399 0.044 Uiso 1 1 calc R
C15 C 0.3981(4) 0.6738(2) 0.3454(2) 0.0268(7) Uani 1 1 d .
C16 C 0.5273(4) 0.7244(2) 0.4158(2) 0.0255(7) Uani 1 1 d .
C17 C 0.6156(4) 0.8176(2) 0.4251(2) 0.0247(6) Uani 1 1 d .
C18 C 0.5875(4) 0.8700(2) 0.3659(2) 0.0274(7) Uani 1 1 d .
C19 C 0.6893(5) 0.9489(3) 0.3459(2) 0.0350(8) Uani 1 1 d .
H19 H 0.7799 0.9879 0.3871 0.042 Uiso 1 1 calc R
C20 C 0.6598(5) 0.9699(3) 0.2689(3) 0.0408(9) Uani 1 1 d .
H20 H 0.7304 1.0224 0.2582 0.049 Uiso 1 1 calc R
C21 C 0.7511(4) 0.8543(2) 0.5020(2) 0.0229(6) Uani 1 1 d .
H21 H 0.8159 0.9214 0.5091 0.028 Uiso 1 1 calc R
C22 C 0.5895(4) 0.6821(2) 0.4837(2) 0.0251(6) Uani 1 1 d .
H22 H 0.5272 0.6144 0.4765 0.030 Uiso 1 1 calc R
C23 C 0.8401(4) 0.7833(2) 0.4893(2) 0.0246(6) Uani 1 1 d .
C24 C 0.7557(4) 0.6932(2) 0.4787(2) 0.0251(7) Uani 1 1 d .
C25 C 0.8042(4) 0.6063(3) 0.4660(2) 0.0291(7) Uani 1 1 d .
C26 C 1.0049(4) 0.8205(3) 0.4903(2) 0.0296(7) Uani 1 1 d .
C27 C 1.2441(5) 0.7983(4) 0.5182(4) 0.0593(13) Uani 1 1 d .
H27A H 1.2544 0.8028 0.4607 0.089 Uiso 1 1 calc R
H27B H 1.2872 0.7501 0.5319 0.089 Uiso 1 1 calc R
H27C H 1.2989 0.8605 0.5599 0.089 Uiso 1 1 calc R
C28 C 0.9360(7) 0.5178(4) 0.3871(3) 0.0603(14) Uani 1 1 d .
H28A H 1.0222 0.5286 0.4338 0.090 Uiso 1 1 calc R
H28B H 0.9700 0.5115 0.3330 0.090 Uiso 1 1 calc R
H28C H 0.8549 0.4591 0.3837 0.090 Uiso 1 1 calc R
C29 C 0.6807(4) 0.8433(2) 0.5791(2) 0.0238(6) Uani 1 1 d .
C30 C 0.5964(4) 0.7493(2) 0.5701(2) 0.0247(6) Uani 1 1 d .
C31 C 0.5373(4) 0.7190(3) 0.6390(2) 0.0285(7) Uani 1 1 d .
C32 C 0.5005(4) 0.6266(3) 0.6559(3) 0.0367(8) Uani 1 1 d .
H32 H 0.4765 0.5707 0.6096 0.044 Uiso 1 1 calc R
C33 C 0.4992(5) 0.6174(3) 0.7369(3) 0.0424(9) Uani 1 1 d .
H33 H 0.4749 0.5553 0.7450 0.051 Uiso 1 1 calc R
C34 C 0.5337(5) 0.6989(3) 0.8102(3) 0.0417(9) Uani 1 1 d .
C35 C 0.5457(4) 0.7841(3) 0.7907(2) 0.0365(8) Uani 1 1 d .
C36 C 0.5479(4) 0.7938(3) 0.7074(2) 0.0304(7) Uani 1 1 d .
C37 C 0.6277(4) 0.8901(3) 0.7151(2) 0.0290(7) Uani 1 1 d .
C38 C 0.7084(4) 0.9186(2) 0.6563(2) 0.0264(7) Uani 1 1 d .
C39 C 0.8259(4) 1.0106(3) 0.6883(2) 0.0333(8) Uani 1 1 d .
H39 H 0.8758 1.0386 0.6495 0.040 Uiso 1 1 calc R
C40 C 0.8675(5) 1.0588(3) 0.7746(3) 0.0401(9) Uani 1 1 d .
H40 H 0.9447 1.1196 0.7933 0.048 Uiso 1 1 calc R
C41 C 0.7981(5) 1.0203(3) 0.8366(2) 0.0391(9) Uani 1 1 d .
C42 C 0.6730(4) 0.9393(3) 0.8033(2) 0.0339(8) Uani 1 1 d .
C43 C 0.6210(4) 0.8736(3) 0.8494(2) 0.0386(9) Uani 1 1 d .
C44 C 0.6906(5) 0.8850(4) 0.9327(3) 0.0470(11) Uani 1 1 d .
C45 C 0.8036(5) 0.9773(4) 0.9732(3) 0.0515(12) Uani 1 1 d .
H45 H 0.8442 0.9945 1.0330 0.062 Uiso 1 1 calc R
C46 C 0.8541(5) 1.0407(4) 0.9283(3) 0.0488(11) Uani 1 1 d .
H46 H 0.9288 1.1006 0.9581 0.059 Uiso 1 1 calc R
C47 C 0.6613(6) 0.7978(4) 0.9574(3) 0.0533(12) Uani 1 1 d .
H47 H 0.6945 0.8012 1.0157 0.064 Uiso 1 1 calc R
C48 C 0.5876(5) 0.7103(4) 0.9005(3) 0.0507(12) Uani 1 1 d .
H48 H 0.5710 0.6549 0.9204 0.061 Uiso 1 1 calc R
C51 C 0.7559(7) 0.6486(4) 0.1587(4) 0.0668(15) Uani 1 1 d .
C52 C 0.9771(4) 0.2372(3) 0.2146(3) 0.0379(9) Uani 1 1 d .
Cl1 Cl 1.08647(14) 0.32806(8) 0.30778(7) 0.0502(3) Uani 1 1 d .
Cl2 Cl 0.87741(14) 0.68118(9) 0.09130(8) 0.0537(3) Uani 1 1 d .
Cl3 Cl 1.02082(16) 0.13267(9) 0.21490(12) 0.0742(5) Uani 1 1 d .
Cl4 Cl 0.78388(13) 0.21805(11) 0.21086(11) 0.0734(4) Uani 1 1 d .
Cl5 Cl 1.0215(2) 0.27137(11) 0.12303(9) 0.0785(5) Uani 1 1 d .
Cl61 Cl 0.7739(3) 0.53808(16) 0.17424(16) 0.0791(8) Uani 0.704(4) 1 d P
Cl62 Cl 0.7902(9) 0.6163(7) 0.2348(5) 0.119(4) Uani 0.296(4) 1 d P
Cl71 Cl 0.8507(6) 0.7336(2) 0.26372(17) 0.1426(19) Uani 0.704(4) 1 d P
Cl72 Cl 0.6672(11) 0.7418(7) 0.1713(5) 0.105(3) Uani 0.296(4) 1 d P
Cl73 Cl 0.5819(4) 0.6458(6) 0.1286(5) 0.187(3) Uani 0.704(4) 1 d P
Cl74 Cl 0.5784(7) 0.5550(5) 0.0697(4) 0.090(2) Uani 0.296(4) 1 d P
O1 O 0.7739(3) 0.54977(19) 0.50656(18) 0.0398(6) Uani 1 1 d .
O2 O 0.8782(4) 0.5981(2) 0.40313(18) 0.0443(7) Uani 1 1 d .
O3 O 1.0840(3) 0.7712(2) 0.5215(2) 0.0459(7) Uani 1 1 d .
O4 O 1.0589(3) 0.8889(2) 0.4661(2) 0.0508(8) 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 0.0033 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'
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
C2 C1 C6 122.1(4) .
C1 C2 C3 122.3(4) .
C4 C3 C13 115.4(4) .
C4 C3 C2 113.5(4) .
C13 C3 C2 129.6(4) .
C3 C4 C5 123.3(4) .
C3 C4 C12 122.3(4) .
C5 C4 C12 108.4(3) .
C6 C5 C4 123.2(4) .
C6 C5 C10 122.6(4) .
C4 C5 C10 108.0(3) .
C5 C6 C1 114.4(4) .
C5 C6 C7 114.5(4) .
C1 C6 C7 129.7(4) .
C8 C7 C6 121.5(4) .
C7 C8 C9 122.2(4) .
C10 C9 C20 115.8(3) .
C10 C9 C8 114.1(4) .
C20 C9 C8 128.8(4) .
C9 C10 C5 123.4(4) .
C9 C10 C11 122.8(4) .
C5 C10 C11 107.7(3) .
C18 C11 C12 122.8(3) .
C18 C11 C10 122.4(3) .
C12 C11 C10 108.6(3) .
C15 C12 C11 123.8(3) .
C15 C12 C4 122.7(3) .
C11 C12 C4 107.3(3) .
C14 C13 C3 122.0(4) .
C13 C14 C15 121.5(4) .
C12 C15 C16 113.4(3) .
C12 C15 C14 114.7(3) .
C16 C15 C14 130.6(3) .
C17 C16 C15 121.8(3) .
C17 C16 C22 112.6(3) .
C15 C16 C22 125.5(3) .
C16 C17 C18 123.1(3) .
C16 C17 C21 112.2(3) .
C18 C17 C21 124.6(3) .
C11 C18 C17 113.4(3) .
C11 C18 C19 114.7(3) .
C17 C18 C19 130.5(3) .
C20 C19 C18 122.3(4) .
C19 C20 C9 120.9(4) .
C23 C21 C29 106.3(3) .
C23 C21 C17 106.4(3) .
C29 C21 C17 105.3(3) .
C24 C22 C30 105.7(3) .
C24 C22 C16 106.3(3) .
C30 C22 C16 105.8(3) .
C24 C23 C26 127.9(3) .
C24 C23 C21 113.8(3) .
C26 C23 C21 118.3(3) .
C23 C24 C25 128.4(3) .
C23 C24 C22 113.3(3) .
C25 C24 C22 118.3(3) .
O1 C25 O2 125.1(3) .
O1 C25 C24 123.0(3) .
O2 C25 C24 111.9(3) .
O4 C26 O3 124.5(3) .
O4 C26 C23 122.9(3) .
O3 C26 C23 112.6(3) .
C30 C29 C38 122.5(3) .
C30 C29 C21 112.2(3) .
C38 C29 C21 125.0(3) .
C29 C30 C31 122.3(3) .
C29 C30 C22 112.5(3) .
C31 C30 C22 124.8(3) .
C36 C31 C30 113.3(3) .
C36 C31 C32 114.6(3) .
C30 C31 C32 130.6(3) .
C33 C32 C31 121.9(4) .
C32 C33 C34 122.2(4) .
C35 C34 C33 114.4(4) .
C35 C34 C48 113.7(4) .
C33 C34 C48 130.5(4) .
C34 C35 C43 123.4(4) .
C34 C35 C36 122.8(4) .
C43 C35 C36 108.4(4) .
C31 C36 C37 123.6(3) .
C31 C36 C35 122.8(4) .
C37 C36 C35 107.8(3) .
C38 C37 C36 123.4(3) .
C38 C37 C42 122.3(3) .
C36 C37 C42 107.5(3) .
C37 C38 C29 113.3(3) .
C37 C38 C39 115.1(3) .
C29 C38 C39 130.4(3) .
C40 C39 C38 121.3(4) .
C39 C40 C41 122.2(4) .
C42 C41 C40 115.1(3) .
C42 C41 C46 113.2(4) .
C40 C41 C46 130.4(4) .
C41 C42 C43 123.3(4) .
C41 C42 C37 122.7(4) .
C43 C42 C37 108.2(4) .
C44 C43 C35 123.0(4) .
C44 C43 C42 123.0(4) .
C35 C43 C42 108.0(3) .
C43 C44 C47 114.2(5) .
C43 C44 C45 114.0(4) .
C47 C44 C45 130.3(4) .
C46 C45 C44 122.0(4) .
C45 C46 C41 122.7(4) .
C48 C47 C44 122.5(4) .
C47 C48 C34 122.1(4) .
Cl62 C51 Cl73 116.7(5) .
Cl62 C51 Cl2 127.7(5) .
Cl73 C51 Cl2 115.4(4) .
Cl62 C51 Cl61 46.3(4) .
Cl73 C51 Cl61 114.4(4) .
Cl2 C51 Cl61 106.2(3) .
Cl62 C51 Cl72 116.1(6) .
Cl73 C51 Cl72 48.0(4) .
Cl2 C51 Cl72 101.6(4) .
Cl61 C51 Cl72 152.0(4) .
Cl62 C51 Cl71 58.3(5) .
Cl73 C51 Cl71 112.5(4) .
Cl2 C51 Cl71 104.7(3) .
Cl61 C51 Cl71 102.4(4) .
Cl72 C51 Cl71 73.2(4) .
Cl62 C51 Cl74 113.5(5) .
Cl73 C51 Cl74 47.1(4) .
Cl2 C51 Cl74 98.3(3) .
Cl61 C51 Cl74 79.7(3) .
Cl72 C51 Cl74 93.1(5) .
Cl71 C51 Cl74 155.2(4) .
Cl4 C52 Cl3 110.4(2) .
Cl4 C52 Cl1 110.0(2) .
Cl3 C52 Cl1 109.1(2) .
Cl4 C52 Cl5 108.7(2) .
Cl3 C52 Cl5 108.7(2) .
Cl1 C52 Cl5 109.9(2) .
Cl62 Cl61 C51 53.6(3) .
Cl62 Cl61 Cl74 97.1(4) .
C51 Cl61 Cl74 53.6(3) .
Cl61 Cl62 C51 80.1(5) .
Cl61 Cl62 Cl71 145.7(5) .
C51 Cl62 Cl71 72.0(4) .
Cl62 Cl71 C51 49.7(3) .
Cl62 Cl71 Cl72 93.1(4) .
C51 Cl71 Cl72 53.0(3) .
Cl73 Cl72 C51 58.6(3) .
Cl73 Cl72 Cl71 104.4(4) .
C51 Cl72 Cl71 53.7(3) .
Cl72 Cl73 Cl74 146.6(4) .
Cl72 Cl73 C51 73.4(4) .
Cl74 Cl73 C51 79.9(4) .
Cl73 Cl74 C51 53.0(3) .
Cl73 Cl74 Cl61 91.0(3) .
C51 Cl74 Cl61 46.6(2) .
Cl73 Cl74 Cl74 137.2(7) 2_665
C51 Cl74 Cl74 161.2(5) 2_665
Cl61 Cl74 Cl74 131.3(6) 2_665
C25 O2 C28 116.7(3) .
C26 O3 C27 115.9(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.374(7) .
C1 C6 1.438(7) .
C2 C3 1.459(6) .
C3 C4 1.376(6) .
C3 C13 1.430(7) .
C4 C5 1.410(6) .
C4 C12 1.421(5) .
C5 C6 1.374(5) .
C5 C10 1.413(6) .
C6 C7 1.449(7) .
C7 C8 1.372(7) .
C8 C9 1.453(6) .
C9 C10 1.363(6) .
C9 C20 1.443(6) .
C10 C11 1.417(5) .
C11 C18 1.383(5) .
C11 C12 1.409(5) .
C12 C15 1.374(5) .
C13 C14 1.384(6) .
C14 C15 1.447(5) .
C15 C16 1.441(5) .
C16 C17 1.385(5) .
C16 C22 1.533(5) .
C17 C18 1.429(5) .
C17 C21 1.533(4) .
C18 C19 1.442(5) .
C19 C20 1.384(6) .
C21 C23 1.529(4) .
C21 C29 1.530(4) .
C22 C24 1.531(5) .
C22 C30 1.532(5) .
C23 C24 1.330(5) .
C23 C26 1.482(5) .
C24 C25 1.490(5) .
C25 O1 1.199(5) .
C25 O2 1.325(4) .
C26 O4 1.200(5) .
C26 O3 1.321(5) .
C27 O3 1.449(5) .
C28 O2 1.452(5) .
C29 C30 1.385(5) .
C29 C38 1.439(5) .
C30 C31 1.440(5) .
C31 C36 1.375(5) .
C31 C32 1.447(5) .
C32 C33 1.372(6) .
C33 C34 1.443(7) .
C34 C35 1.379(6) .
C34 C48 1.453(6) .
C35 C43 1.398(6) .
C35 C36 1.413(5) .
C36 C37 1.410(5) .
C37 C38 1.381(5) .
C37 C42 1.416(5) .
C38 C39 1.443(5) .
C39 C40 1.385(5) .
C40 C41 1.431(6) .
C41 C42 1.375(6) .
C41 C46 1.457(6) .
C42 C43 1.406(6) .
C43 C44 1.382(6) .
C44 C47 1.435(7) .
C44 C45 1.441(7) .
C45 C46 1.363(7) .
C47 C48 1.364(8) .
C51 Cl62 1.470(8) .
C51 Cl73 1.617(7) .
C51 Cl2 1.747(5) .
C51 Cl61 1.800(6) .
C51 Cl72 1.817(8) .
C51 Cl71 1.832(7) .
C51 Cl74 1.994(9) .
C52 Cl4 1.737(4) .
C52 Cl3 1.745(4) .
C52 Cl1 1.764(4) .
C52 Cl5 1.766(5) .
Cl61 Cl62 1.322(10) .
Cl61 Cl74 2.436(8) .
Cl62 Cl71 1.640(10) .
Cl71 Cl72 2.176(10) .
Cl72 Cl73 1.408(10) .
Cl73 Cl74 1.483(10) .
Cl74 Cl74 2.478(13) 2_665
