#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:44:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180313 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/27/7152723.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_7152723
loop_
_publ_author_name
'Mitsudo, Koichi'
'Kamimoto, Natsuyo'
'Murakami, Hiroki'
'Mandai, Hiroki'
'Wakamiya, Atsushi'
'Murata, Yasujiro'
'Suga, Seiji'
_publ_section_title
;
 Site-selective sequential coupling reactions controlled by
 "Electrochemical Reaction Site Switching": a straightforward
 approach to 1,4-bis(diaryl)buta-1,3-diynes.
;
_journal_issue                   48
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9562
_journal_page_last               9569
_journal_paper_doi               10.1039/c2ob26567b
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C32 H22 O2'
_chemical_formula_sum            'C32 H22 O2'
_chemical_formula_weight         438.50
_chemical_name_common
1,4-bis(4'-acetyl-(1,1'-biphenyl)-4-yl)buta-1,3-diyne
_chemical_name_systematic
;
1,4-bis(4'-acetyl-[1,1'-biphenyl]-4-yl)buta-1,3-diyne
;
_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                90.570(11)
_cell_angle_beta                 97.203(5)
_cell_angle_gamma                114.198(13)
_cell_formula_units_Z            3
_cell_length_a                   9.271(7)
_cell_length_b                   9.707(7)
_cell_length_c                   20.928(14)
_cell_measurement_reflns_used    4204
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      27.4198
_cell_measurement_theta_min      3.3394
_cell_volume                     1700(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20748
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                3941
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob26567b.txt
_cod_data_source_block           3g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7152723
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6645(2) 0.08631(17) 0.93119(7) 0.0420(4) Uani 1 1 d . . .
C1 C 0.3865(3) 0.0124(2) 0.90031(10) 0.0348(6) Uani 1 1 d . . .
H1 H 0.3781 -0.0463 0.9386 0.052 Uiso 1 1 calc R . .
H1A H 0.3288 -0.0561 0.8620 0.052 Uiso 1 1 calc R . .
H1B H 0.3398 0.0852 0.9056 0.052 Uiso 1 1 calc R . .
C2 C 0.5593(3) 0.0959(2) 0.89223(10) 0.0265(5) Uani 1 1 d . . .
C3 C 0.6019(3) 0.1945(2) 0.83706(9) 0.0225(5) Uani 1 1 d . . .
C4 C 0.7620(3) 0.2733(2) 0.82970(9) 0.0265(5) Uani 1 1 d . . .
H4 H 0.8420 0.2616 0.8593 0.032 Uiso 1 1 calc R . .
C5 C 0.8066(3) 0.3683(2) 0.78000(9) 0.0238(5) Uani 1 1 d . . .
H5 H 0.9164 0.4200 0.7757 0.029 Uiso 1 1 calc R . .
C6 C 0.6915(2) 0.3888(2) 0.73615(9) 0.0196(4) Uani 1 1 d . . .
C7 C 0.5318(3) 0.3093(2) 0.74307(9) 0.0231(5) Uani 1 1 d . . .
H7 H 0.4518 0.3212 0.7135 0.028 Uiso 1 1 calc R . .
C8 C 0.4869(3) 0.2124(2) 0.79266(9) 0.0233(5) Uani 1 1 d . . .
H8 H 0.3768 0.1581 0.7962 0.028 Uiso 1 1 calc R . .
C9 C 0.7400(2) 0.4966(2) 0.68437(8) 0.0197(4) Uani 1 1 d . . .
C10 C 0.8740(3) 0.5166(2) 0.65510(9) 0.0226(5) Uani 1 1 d . . .
H10 H 0.9315 0.4569 0.6668 0.027 Uiso 1 1 calc R . .
C11 C 0.9248(3) 0.6219(2) 0.60918(9) 0.0229(5) Uani 1 1 d . . .
H11 H 1.0159 0.6334 0.5897 0.027 Uiso 1 1 calc R . .
C12 C 0.8421(3) 0.7111(2) 0.59153(9) 0.0208(5) Uani 1 1 d . . .
C13 C 0.7054(3) 0.6887(2) 0.61895(9) 0.0219(5) Uani 1 1 d . . .
H13 H 0.6465 0.7466 0.6064 0.026 Uiso 1 1 calc R . .
C14 C 0.6543(2) 0.5823(2) 0.66459(9) 0.0215(5) Uani 1 1 d . . .
H14 H 0.5602 0.5676 0.6825 0.026 Uiso 1 1 calc R . .
C15 C 0.9047(3) 0.8306(2) 0.54890(9) 0.0233(5) Uani 1 1 d . . .
C16 C 0.9647(3) 0.9382(2) 0.51763(9) 0.0234(5) Uani 1 1 d . . .
O2 O 0.22061(19) -0.38324(15) 0.80196(7) 0.0333(4) Uani 1 1 d . . .
C17 C 0.4837(3) -0.3629(2) 0.83669(10) 0.0376(6) Uani 1 1 d . . .
H17 H 0.4288 -0.4457 0.8633 0.056 Uiso 1 1 calc R . .
H17A H 0.5579 -0.2742 0.8647 0.056 Uiso 1 1 calc R . .
H17B H 0.5433 -0.3947 0.8087 0.056 Uiso 1 1 calc R . .
C18 C 0.3629(3) -0.3231(2) 0.79585(9) 0.0250(5) Uani 1 1 d . . .
C19 C 0.4183(3) -0.2106(2) 0.74639(9) 0.0217(5) Uani 1 1 d . . .
C20 C 0.5796(3) -0.1212(2) 0.74434(9) 0.0242(5) Uani 1 1 d . . .
H20 H 0.6584 -0.1302 0.7756 0.029 Uiso 1 1 calc R . .
C21 C 0.6261(3) -0.0192(2) 0.69687(9) 0.0238(5) Uani 1 1 d . . .
H21 H 0.7364 0.0417 0.6963 0.029 Uiso 1 1 calc R . .
C22 C 0.5122(3) -0.0048(2) 0.64981(9) 0.0212(5) Uani 1 1 d . . .
C23 C 0.3518(3) -0.0942(2) 0.65234(9) 0.0262(5) Uani 1 1 d . . .
H23 H 0.2730 -0.0864 0.6207 0.031 Uiso 1 1 calc R . .
C24 C 0.3048(3) -0.1948(2) 0.70039(9) 0.0260(5) Uani 1 1 d . . .
H24 H 0.1943 -0.2532 0.7018 0.031 Uiso 1 1 calc R . .
C25 C 0.5627(3) 0.1039(2) 0.59917(9) 0.0215(5) Uani 1 1 d . . .
C26 C 0.7039(3) 0.1323(2) 0.57352(9) 0.0268(5) Uani 1 1 d . . .
H26 H 0.7666 0.0790 0.5879 0.032 Uiso 1 1 calc R . .
C27 C 0.7535(3) 0.2369(2) 0.52746(9) 0.0272(5) Uani 1 1 d . . .
H27 H 0.8494 0.2542 0.5105 0.033 Uiso 1 1 calc R . .
C28 C 0.6634(3) 0.3171(2) 0.50586(9) 0.0237(5) Uani 1 1 d . . .
C29 C 0.5221(3) 0.2891(2) 0.53088(9) 0.0237(5) Uani 1 1 d . . .
H29 H 0.4598 0.3428 0.5166 0.028 Uiso 1 1 calc R . .
C30 C 0.4722(3) 0.1832(2) 0.57659(9) 0.0234(5) Uani 1 1 d . . .
H30 H 0.3751 0.1642 0.5928 0.028 Uiso 1 1 calc R . .
C31 C 0.7166(3) 0.4277(2) 0.45932(9) 0.0229(5) Uani 1 1 d . . .
C32 C 0.7604(3) 0.5203(2) 0.41989(9) 0.0250(5) Uani 1 1 d . . .
C33 C 0.8090(3) 0.6231(2) 0.37384(9) 0.0246(5) Uani 1 1 d . . .
C34 C 0.8492(2) 0.7119(2) 0.33244(9) 0.0239(5) Uani 1 1 d . . .
C35 C 0.8953(2) 0.8148(2) 0.28242(9) 0.0226(5) Uani 1 1 d . . .
C36 C 0.9508(3) 0.9710(2) 0.29582(9) 0.0252(5) Uani 1 1 d . . .
H36 H 0.9563 1.0095 0.3384 0.030 Uiso 1 1 calc R . .
C37 C 0.9976(3) 1.0697(2) 0.24763(9) 0.0242(5) Uani 1 1 d . . .
H37 H 1.0352 1.1754 0.2577 0.029 Uiso 1 1 calc R . .
C38 C 0.9905(2) 1.0167(2) 0.18425(9) 0.0217(5) Uani 1 1 d . . .
C39 C 0.9291(2) 0.8597(2) 0.17109(9) 0.0240(5) Uani 1 1 d . . .
H39 H 0.9187 0.8207 0.1281 0.029 Uiso 1 1 calc R . .
C40 C 0.8834(2) 0.7602(2) 0.21900(9) 0.0238(5) Uani 1 1 d . . .
H40 H 0.8438 0.6543 0.2088 0.029 Uiso 1 1 calc R . .
C41 C 1.0502(3) 1.1214(2) 0.13301(9) 0.0238(5) Uani 1 1 d . . .
C42 C 1.0502(3) 1.2643(2) 0.13351(10) 0.0332(6) Uani 1 1 d . . .
H42 H 1.0050 1.2954 0.1661 0.040 Uiso 1 1 calc R . .
C43 C 1.1160(3) 1.3625(2) 0.08652(10) 0.0415(7) Uani 1 1 d . . .
H43 H 1.1157 1.4603 0.0877 0.050 Uiso 1 1 calc R . .
C44 C 1.1820(3) 1.3200(2) 0.03801(10) 0.0344(6) Uani 1 1 d D A .
C45 C 1.1800(3) 1.1759(2) 0.03667(9) 0.0307(5) Uani 1 1 d . . .
H45 H 1.2234 1.1443 0.0036 0.037 Uiso 1 1 calc R . .
C46 C 1.1146(3) 1.0780(2) 0.08373(9) 0.0277(5) Uani 1 1 d . . .
H46 H 1.1137 0.9798 0.0823 0.033 Uiso 1 1 calc R . .
C47 C 1.2612(4) 1.4236(3) -0.01159(11) 0.0455(7) Uani 1 1 d DU . .
O3B O 1.334(3) 1.3887(19) -0.0501(9) 0.032(3) Uani 0.34(3) 1 d PDU A 2
C48A C 1.303(2) 1.5902(8) -0.0033(5) 0.054(2) Uani 0.66(3) 1 d PDU A 1
H48A H 1.3459 1.6394 -0.0416 0.081 Uiso 0.66(3) 1 calc PR A 1
H48B H 1.3834 1.6345 0.0349 0.081 Uiso 0.66(3) 1 calc PR A 1
H48C H 1.2070 1.6053 0.0022 0.081 Uiso 0.66(3) 1 calc PR A 1
C48B C 1.234(3) 1.572(2) -0.0172(11) 0.055(4) Uani 0.34(3) 1 d PDU A 2
H48D H 1.2685 1.6182 -0.0572 0.083 Uiso 0.34(3) 1 calc PR A 2
H48E H 1.2967 1.6433 0.0198 0.083 Uiso 0.34(3) 1 calc PR A 2
H48F H 1.1206 1.5481 -0.0176 0.083 Uiso 0.34(3) 1 calc PR A 2
O3A O 1.3042(17) 1.3722(12) -0.0559(5) 0.058(3) Uani 0.66(3) 1 d PDU A 1
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'
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 H1 109.5 .
C2 C1 H1A 109.5 .
H1 C1 H1A 109.5 .
C2 C1 H1B 109.5 .
H1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
O1 C2 C3 120.2(2) .
O1 C2 C1 120.57(19) .
C3 C2 C1 119.16(18) .
C8 C3 C4 118.29(18) .
C8 C3 C2 122.3(2) .
C4 C3 C2 119.40(18) .
C5 C4 C3 121.18(19) .
C5 C4 H4 119.4 .
C3 C4 H4 119.4 .
C4 C5 C6 120.6(2) .
C4 C5 H5 119.7 .
C6 C5 H5 119.7 .
C7 C6 C5 118.24(18) .
C7 C6 C9 121.16(18) .
C5 C6 C9 120.58(19) .
C6 C7 C8 121.14(19) .
C6 C7 H7 119.4 .
C8 C7 H7 119.4 .
C3 C8 C7 120.5(2) .
C3 C8 H8 119.7 .
C7 C8 H8 119.7 .
C10 C9 C14 118.18(18) .
C10 C9 C6 120.82(18) .
C14 C9 C6 121.00(19) .
C11 C10 C9 121.28(19) .
C11 C10 H10 119.4 .
C9 C10 H10 119.4 .
C10 C11 C12 120.2(2) .
C10 C11 H11 119.9 .
C12 C11 H11 119.9 .
C13 C12 C11 118.95(18) .
C13 C12 C15 121.15(18) .
C11 C12 C15 119.8(2) .
C14 C13 C12 120.68(19) .
C14 C13 H13 119.7 .
C12 C13 H13 119.7 .
C13 C14 C9 120.7(2) .
C13 C14 H14 119.7 .
C9 C14 H14 119.7 .
C16 C15 C12 174.6(2) .
C15 C16 C16 179.2(3) 2_776
C18 C17 H17 109.5 .
C18 C17 H17A 109.5 .
H17 C17 H17A 109.5 .
C18 C17 H17B 109.5 .
H17 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
O2 C18 C19 120.18(19) .
O2 C18 C17 121.16(19) .
C19 C18 C17 118.6(2) .
C24 C19 C20 118.84(18) .
C24 C19 C18 118.8(2) .
C20 C19 C18 122.39(19) .
C21 C20 C19 120.48(19) .
C21 C20 H20 119.8 .
C19 C20 H20 119.8 .
C20 C21 C22 120.8(2) .
C20 C21 H21 119.6 .
C22 C21 H21 119.6 .
C23 C22 C21 118.22(18) .
C23 C22 C25 121.23(18) .
C21 C22 C25 120.5(2) .
C22 C23 C24 121.11(19) .
C22 C23 H23 119.4 .
C24 C23 H23 119.4 .
C23 C24 C19 120.5(2) .
C23 C24 H24 119.8 .
C19 C24 H24 119.8 .
C30 C25 C26 118.15(18) .
C30 C25 C22 121.0(2) .
C26 C25 C22 120.89(18) .
C27 C26 C25 121.00(19) .
C27 C26 H26 119.5 .
C25 C26 H26 119.5 .
C26 C27 C28 120.4(2) .
C26 C27 H27 119.8 .
C28 C27 H27 119.8 .
C29 C28 C27 119.03(18) .
C29 C28 C31 120.58(19) .
C27 C28 C31 120.4(2) .
C30 C29 C28 120.33(19) .
C30 C29 H29 119.8 .
C28 C29 H29 119.8 .
C29 C30 C25 121.1(2) .
C29 C30 H30 119.5 .
C25 C30 H30 119.5 .
C32 C31 C28 179.5(3) .
C31 C32 C33 178.7(2) .
C34 C33 C32 178.7(2) .
C33 C34 C35 178.9(2) .
C40 C35 C36 118.75(17) .
C40 C35 C34 120.40(17) .
C36 C35 C34 120.84(18) .
C37 C36 C35 120.55(18) .
C37 C36 H36 119.7 .
C35 C36 H36 119.7 .
C36 C37 C38 121.24(18) .
C36 C37 H37 119.4 .
C38 C37 H37 119.4 .
C39 C38 C37 117.50(17) .
C39 C38 C41 120.56(18) .
C37 C38 C41 121.91(17) .
C40 C39 C38 121.68(18) .
C40 C39 H39 119.2 .
C38 C39 H39 119.2 .
C39 C40 C35 120.20(18) .
C39 C40 H40 119.9 .
C35 C40 H40 119.9 .
C42 C41 C46 118.38(19) .
C42 C41 C38 122.2(2) .
C46 C41 C38 119.33(18) .
C41 C42 C43 120.4(2) .
C41 C42 H42 119.8 .
C43 C42 H42 119.8 .
C44 C43 C42 121.1(2) .
C44 C43 H43 119.4 .
C42 C43 H43 119.4 .
C43 C44 C45 118.7(2) .
C43 C44 C47 123.2(2) .
C45 C44 C47 118.0(2) .
C44 C45 C46 120.1(2) .
C44 C45 H45 119.9 .
C46 C45 H45 119.9 .
C45 C46 C41 121.27(19) .
C45 C46 H46 119.4 .
C41 C46 H46 119.4 .
O3A C47 O3B 12.4(15) .
O3A C47 C44 118.6(5) .
O3B C47 C44 122.0(7) .
O3A C47 C48A 120.7(6) .
O3B C47 C48A 114.8(8) .
C44 C47 C48A 120.3(4) .
O3A C47 C48B 121.6(8) .
O3B C47 C48B 121.1(9) .
C44 C47 C48B 116.7(7) .
C48A C47 C48B 23.1(7) .
C47 C48A H48A 109.5 .
C47 C48A H48B 109.5 .
C47 C48A H48C 109.5 .
C47 C48B H48D 109.5 .
C47 C48B H48E 109.5 .
H48D C48B H48E 109.5 .
C47 C48B H48F 109.5 .
H48D C48B H48F 109.5 .
H48E C48B H48F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.225(2) .
C1 C2 1.503(3) .
C1 H1 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 C3 1.494(3) .
C3 C8 1.392(3) .
C3 C4 1.393(3) .
C4 C5 1.385(3) .
C4 H4 0.9500 .
C5 C6 1.397(3) .
C5 H5 0.9500 .
C6 C7 1.388(3) .
C6 C9 1.494(3) .
C7 C8 1.394(3) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.397(3) .
C9 C14 1.401(3) .
C10 C11 1.389(3) .
C10 H10 0.9500 .
C11 C12 1.398(3) .
C11 H11 0.9500 .
C12 C13 1.393(3) .
C12 C15 1.441(3) .
C13 C14 1.391(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.208(3) .
C16 C16 1.380(4) 2_776
O2 C18 1.228(3) .
C17 C18 1.502(3) .
C17 H17 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 C19 1.491(3) .
C19 C24 1.392(3) .
C19 C20 1.395(3) .
C20 C21 1.390(3) .
C20 H20 0.9500 .
C21 C22 1.402(3) .
C21 H21 0.9500 .
C22 C23 1.389(3) .
C22 C25 1.483(3) .
C23 C24 1.392(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.398(3) .
C25 C26 1.401(3) .
C26 C27 1.386(3) .
C26 H26 0.9500 .
C27 C28 1.397(3) .
C27 H27 0.9500 .
C28 C29 1.395(3) .
C28 C31 1.433(3) .
C29 C30 1.388(3) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.205(3) .
C32 C33 1.374(3) .
C33 C34 1.210(3) .
C34 C35 1.435(3) .
C35 C40 1.399(3) .
C35 C36 1.400(3) .
C36 C37 1.382(3) .
C36 H36 0.9500 .
C37 C38 1.402(3) .
C37 H37 0.9500 .
C38 C39 1.402(3) .
C38 C41 1.483(3) .
C39 C40 1.381(3) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.388(3) .
C41 C46 1.396(3) .
C42 C43 1.393(3) .
C42 H42 0.9500 .
C43 C44 1.390(3) .
C43 H43 0.9500 .
C44 C45 1.391(3) .
C44 C47 1.495(3) .
C45 C46 1.392(3) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 O3A 1.230(10) .
C47 O3B 1.239(18) .
C47 C48A 1.503(7) .
C47 C48B 1.565(15) .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
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
O1 C2 C3 C8 -178.11(19) .
C1 C2 C3 C8 0.1(3) .
O1 C2 C3 C4 1.2(3) .
C1 C2 C3 C4 179.39(19) .
C8 C3 C4 C5 0.7(3) .
C2 C3 C4 C5 -178.65(17) .
C3 C4 C5 C6 0.7(3) .
C4 C5 C6 C7 -1.2(3) .
C4 C5 C6 C9 177.23(17) .
C5 C6 C7 C8 0.5(3) .
C9 C6 C7 C8 -177.94(17) .
C4 C3 C8 C7 -1.4(3) .
C2 C3 C8 C7 177.91(17) .
C6 C7 C8 C3 0.8(3) .
C7 C6 C9 C10 -146.9(2) .
C5 C6 C9 C10 34.7(3) .
C7 C6 C9 C14 34.2(3) .
C5 C6 C9 C14 -144.19(19) .
C14 C9 C10 C11 2.2(3) .
C6 C9 C10 C11 -176.78(16) .
C9 C10 C11 C12 0.3(3) .
C10 C11 C12 C13 -2.3(3) .
C10 C11 C12 C15 173.67(17) .
C11 C12 C13 C14 1.8(3) .
C15 C12 C13 C14 -174.06(16) .
C12 C13 C14 C9 0.6(3) .
C10 C9 C14 C13 -2.6(3) .
C6 C9 C14 C13 176.33(16) .
C13 C12 C15 C16 90(2) .
C11 C12 C15 C16 -86(2) .
C12 C15 C16 C16 43(24) 2_776
O2 C18 C19 C24 -11.1(3) .
C17 C18 C19 C24 167.78(19) .
O2 C18 C19 C20 169.30(19) .
C17 C18 C19 C20 -11.8(3) .
C24 C19 C20 C21 -0.5(3) .
C18 C19 C20 C21 179.13(18) .
C19 C20 C21 C22 -0.6(3) .
C20 C21 C22 C23 0.7(3) .
C20 C21 C22 C25 -179.81(17) .
C21 C22 C23 C24 0.3(3) .
C25 C22 C23 C24 -179.20(18) .
C22 C23 C24 C19 -1.4(3) .
C20 C19 C24 C23 1.5(3) .
C18 C19 C24 C23 -178.16(17) .
C23 C22 C25 C30 35.7(3) .
C21 C22 C25 C30 -143.8(2) .
C23 C22 C25 C26 -145.5(2) .
C21 C22 C25 C26 35.0(3) .
C30 C25 C26 C27 0.6(3) .
C22 C25 C26 C27 -178.24(17) .
C25 C26 C27 C28 0.3(3) .
C26 C27 C28 C29 -0.6(3) .
C26 C27 C28 C31 178.58(18) .
C27 C28 C29 C30 0.1(3) .
C31 C28 C29 C30 -179.15(17) .
C28 C29 C30 C25 0.8(3) .
C26 C25 C30 C29 -1.1(3) .
C22 C25 C30 C29 177.66(17) .
C29 C28 C31 C32 -56(34) .
C27 C28 C31 C32 124(34) .
C28 C31 C32 C33 -45(41) .
C31 C32 C33 C34 35(19) .
C32 C33 C34 C35 -28(21) .
C33 C34 C35 C40 -15(12) .
C33 C34 C35 C36 164(12) .
C40 C35 C36 C37 -2.0(3) .
C34 C35 C36 C37 178.9(2) .
C35 C36 C37 C38 0.2(3) .
C36 C37 C38 C39 2.1(3) .
C36 C37 C38 C41 -175.9(2) .
C37 C38 C39 C40 -2.8(3) .
C41 C38 C39 C40 175.3(2) .
C38 C39 C40 C35 1.0(3) .
C36 C35 C40 C39 1.4(3) .
C34 C35 C40 C39 -179.5(2) .
C39 C38 C41 C42 153.0(2) .
C37 C38 C41 C42 -29.1(3) .
C39 C38 C41 C46 -29.5(3) .
C37 C38 C41 C46 148.4(2) .
C46 C41 C42 C43 -1.3(3) .
C38 C41 C42 C43 176.2(2) .
C41 C42 C43 C44 0.4(4) .
C42 C43 C44 C45 0.6(4) .
C42 C43 C44 C47 -176.9(2) .
C43 C44 C45 C46 -0.8(3) .
C47 C44 C45 C46 176.9(2) .
C44 C45 C46 C41 -0.1(3) .
C42 C41 C46 C45 1.2(3) .
C38 C41 C46 C45 -176.42(19) .
C43 C44 C47 O3A -174.0(8) .
C45 C44 C47 O3A 8.5(8) .
C43 C44 C47 O3B 172.2(13) .
C45 C44 C47 O3B -5.3(13) .
C43 C44 C47 C48A 12.5(9) .
C45 C44 C47 C48A -165.0(8) .
C43 C44 C47 C48B -13.5(13) .
C45 C44 C47 C48B 168.9(13) .
