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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/95/4109571.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_4109571
loop_
_publ_author_name
'Jungseok Heo'
'You-Moon Jeon'
'Chad A. Mirkin'
_publ_section_title
;
 Reversible Interconversion of Homochiral Triangular Macrocycles and
 Helical Coordination Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7712
_journal_page_last               7713
_journal_paper_doi               10.1021/ja0716812
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C50.5 H53.5 Cu2 N4 O12.5'
_chemical_formula_weight         1043.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.2101(11)
_cell_length_b                   18.2101(11)
_cell_length_c                   14.2785(18)
_cell_measurement_temperature    153(2)
_cell_volume                     4100.5(6)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12019
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       column
_exptl_crystal_F_000             1628
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(17)
_refine_ls_extinction_coef       0.0014(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   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10490
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0923P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                6361
_reflns_number_total             10490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0716812si20070309_034829.cif
_cod_data_source_block           h
_cod_original_formula_sum        'C50.50 H53.50 Cu2 N4 O12.50'
_cod_database_code               4109571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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
Cu1 Cu 0.71985(5) 0.23111(5) 0.15739(5) 0.0330(2) Uani 1 1 d .
Cu2 Cu 0.75179(6) -0.20233(5) -0.00203(6) 0.0444(2) Uani 1 1 d .
O1 O 0.6072(3) 0.1795(3) 0.1990(3) 0.0379(11) Uani 1 1 d .
O2 O 0.7202(3) 0.1284(3) 0.1771(3) 0.0385(11) Uani 1 1 d .
O3 O 0.3108(3) 0.0510(3) 0.2936(3) 0.0482(13) Uani 1 1 d .
O4 O 0.2602(3) 0.1294(3) 0.2345(4) 0.0489(13) Uani 1 1 d .
O5 O 0.7631(4) -0.0949(3) 0.0397(4) 0.0541(14) Uani 1 1 d .
O6 O 0.8886(4) -0.0689(4) 0.0842(5) 0.0788(19) Uani 1 1 d .
O7 O 0.6036(4) -0.2558(5) -0.0279(5) 0.091(2) Uani 1 1 d .
N1 N 0.7069(3) 0.3065(3) 0.0710(4) 0.0300(12) Uani 1 1 d .
N2 N 0.8403(3) 0.3018(3) 0.1824(4) 0.0345(13) Uani 1 1 d .
N3 N 0.7299(4) -0.2399(4) 0.1320(4) 0.0492(15) Uani 1 1 d .
N4 N 0.7823(4) -0.1573(4) -0.1332(4) 0.0421(14) Uani 1 1 d .
C1 C 0.8528(4) 0.4061(4) 0.0273(4) 0.0307(14) Uani 1 1 d .
C2 C 0.7735(4) 0.3454(4) 0.0013(4) 0.0291(14) Uani 1 1 d .
C3 C 0.7556(4) 0.3114(4) -0.0900(4) 0.0355(15) Uani 1 1 d .
H3A H 0.6996 0.2689 -0.1057 0.043 Uiso 1 1 calc R
C4 C 0.8175(5) 0.3387(5) -0.1553(5) 0.0449(17) Uani 1 1 d .
H4A H 0.8043 0.3157 -0.2168 0.054 Uiso 1 1 calc R
C5 C 0.9018(4) 0.4010(4) -0.1333(5) 0.0379(16) Uani 1 1 d .
C6 C 0.9691(5) 0.4287(5) -0.1963(5) 0.0490(19) Uani 1 1 d .
H6A H 0.9572 0.4075 -0.2585 0.059 Uiso 1 1 calc R
C7 C 1.0485(5) 0.4830(6) -0.1734(6) 0.055(2) Uani 1 1 d .
H7B H 1.0921 0.4992 -0.2187 0.067 Uiso 1 1 calc R
C8 C 1.0686(5) 0.5169(5) -0.0826(6) 0.0498(19) Uani 1 1 d .
H8A H 1.1257 0.5565 -0.0665 0.060 Uiso 1 1 calc R
C9 C 1.0058(4) 0.4927(4) -0.0177(5) 0.0386(16) Uani 1 1 d .
H9A H 1.0194 0.5150 0.0440 0.046 Uiso 1 1 calc R
C10 C 0.9209(4) 0.4347(4) -0.0414(5) 0.0351(15) Uani 1 1 d .
C11 C 0.8734(4) 0.4406(4) 0.1242(4) 0.0304(14) Uani 1 1 d .
C12 C 0.8719(4) 0.3902(4) 0.1983(5) 0.0342(15) Uani 1 1 d .
C13 C 0.8967(4) 0.4245(4) 0.2903(5) 0.0355(15) Uani 1 1 d .
H13A H 0.8944 0.3892 0.3405 0.043 Uiso 1 1 calc R
C14 C 0.9232(4) 0.5069(5) 0.3060(5) 0.0437(18) Uani 1 1 d .
H14A H 0.9413 0.5292 0.3671 0.052 Uiso 1 1 calc R
C15 C 0.9249(4) 0.5610(4) 0.2345(5) 0.0405(16) Uani 1 1 d .
C16 C 0.9519(5) 0.6474(5) 0.2495(6) 0.053(2) Uani 1 1 d .
H16A H 0.9690 0.6705 0.3106 0.064 Uiso 1 1 calc R
C17 C 0.9542(5) 0.6980(5) 0.1793(7) 0.061(2) Uani 1 1 d .
H17A H 0.9731 0.7560 0.1915 0.073 Uiso 1 1 calc R
C18 C 0.9289(5) 0.6659(5) 0.0887(6) 0.052(2) Uani 1 1 d .
H18A H 0.9312 0.7025 0.0399 0.062 Uiso 1 1 calc R
C19 C 0.9012(4) 0.5831(4) 0.0699(5) 0.0394(16) Uani 1 1 d .
H19A H 0.8834 0.5620 0.0083 0.047 Uiso 1 1 calc R
C20 C 0.8984(4) 0.5269(4) 0.1422(5) 0.0347(15) Uani 1 1 d .
C21 C 0.6381(4) 0.3079(4) 0.0573(5) 0.0342(15) Uani 1 1 d .
H21A H 0.6381 0.3433 0.0084 0.041 Uiso 1 1 calc R
C22 C 0.5598(4) 0.2598(4) 0.1107(4) 0.0307(14) Uani 1 1 d .
C23 C 0.5485(4) 0.1981(4) 0.1755(4) 0.0311(14) Uani 1 1 d .
C24 C 0.4680(4) 0.1503(4) 0.2173(5) 0.0347(15) Uani 1 1 d .
H24A H 0.4581 0.1059 0.2594 0.042 Uiso 1 1 calc R
C25 C 0.4034(4) 0.1665(4) 0.1985(5) 0.0372(16) Uani 1 1 d .
C26 C 0.4154(4) 0.2306(4) 0.1334(5) 0.0419(17) Uani 1 1 d .
H26A H 0.3712 0.2423 0.1200 0.050 Uiso 1 1 calc R
C27 C 0.4935(4) 0.2753(4) 0.0901(5) 0.0408(17) Uani 1 1 d .
H27A H 0.5024 0.3176 0.0454 0.049 Uiso 1 1 calc R
C28 C 0.3173(4) 0.1126(5) 0.2446(5) 0.0420(17) Uani 1 1 d .
C29 C 0.8920(4) 0.2731(4) 0.1983(5) 0.0347(15) Uani 1 1 d .
H29A H 0.9470 0.3118 0.2216 0.042 Uiso 1 1 calc R
C30 C 0.8719(4) 0.1880(4) 0.1832(4) 0.0328(15) Uani 1 1 d .
C31 C 0.7873(4) 0.1204(4) 0.1669(4) 0.0372(16) Uani 1 1 d .
C32 C 0.7774(4) 0.0419(4) 0.1385(4) 0.0350(15) Uani 1 1 d .
H32A H 0.7219 -0.0048 0.1294 0.042 Uiso 1 1 calc R
C33 C 0.8455(5) 0.0314(4) 0.1240(5) 0.0409(17) Uani 1 1 d .
C34 C 0.9280(5) 0.0956(5) 0.1473(5) 0.0465(18) Uani 1 1 d .
H34A H 0.9746 0.0859 0.1439 0.056 Uiso 1 1 calc R
C35 C 0.9389(4) 0.1716(4) 0.1750(5) 0.0449(18) Uani 1 1 d .
H35A H 0.9946 0.2158 0.1895 0.054 Uiso 1 1 calc R
C36 C 0.8334(6) -0.0495(5) 0.0806(6) 0.0490(19) Uani 1 1 d .
C37 C 0.6808(5) -0.2229(5) 0.1866(6) 0.060(2) Uani 1 1 d .
H37A H 0.6560 -0.1928 0.1593 0.072 Uiso 1 1 calc R
C38 C 0.6632(5) -0.2452(6) 0.2784(6) 0.064(2) Uani 1 1 d .
H38A H 0.6272 -0.2318 0.3136 0.077 Uiso 1 1 calc R
C39 C 0.7003(6) -0.2887(6) 0.3187(6) 0.067(3) Uani 1 1 d .
H39A H 0.6889 -0.3072 0.3819 0.080 Uiso 1 1 calc R
C40 C 0.7534(6) -0.3040(5) 0.2653(6) 0.064(2) Uani 1 1 d .
H40A H 0.7822 -0.3305 0.2917 0.077 Uiso 1 1 calc R
C41 C 0.7644(6) -0.2805(5) 0.1727(6) 0.057(2) Uani 1 1 d .
H41A H 0.7990 -0.2944 0.1355 0.068 Uiso 1 1 calc R
C42 C 0.8514(5) -0.0848(5) -0.1524(6) 0.057(2) Uani 1 1 d .
H42A H 0.8913 -0.0547 -0.1043 0.068 Uiso 1 1 calc R
C43 C 0.8666(6) -0.0514(5) -0.2457(7) 0.064(2) Uani 1 1 d .
H43A H 0.9148 0.0019 -0.2597 0.077 Uiso 1 1 calc R
C44 C 0.8107(8) -0.0976(7) -0.3127(7) 0.076(3) Uani 1 1 d .
H44A H 0.8201 -0.0766 -0.3751 0.092 Uiso 1 1 calc R
C45 C 0.7412(8) -0.1732(8) -0.2935(7) 0.084(3) Uani 1 1 d .
H45A H 0.7019 -0.2061 -0.3409 0.101 Uiso 1 1 calc R
C46 C 0.7304(6) -0.1997(6) -0.2034(6) 0.070(3) Uani 1 1 d .
H46B H 0.6820 -0.2528 -0.1893 0.084 Uiso 1 1 calc R
O8 O 0.6538(4) -0.1376(4) -0.5063(5) 0.0814(19) Uani 1 1 d .
O9 O 0.3029(4) -0.0988(4) -0.1314(5) 0.086(2) Uani 1 1 d .
O10 O 0.8122(5) -0.0117(4) -0.5346(4) 0.085(2) Uani 1 1 d .
O11 O 0.5641(6) -0.0072(6) 0.2466(8) 0.160(5) Uani 1 1 d .
C47 C 0.8467(6) 0.0070(6) -0.6257(6) 0.074(3) Uani 1 1 d .
C48 C 0.6185(8) -0.1009(8) -0.4422(10) 0.111(4) Uani 1 1 d .
C49 C 0.6000(9) -0.0304(10) 0.3155(12) 0.129(5) Uani 1 1 d .
C50 C 0.3546(11) -0.1342(11) -0.1337(17) 0.178(8) Uani 1 1 d .
C51 C 0.5783(13) -0.1948(14) -0.0503(18) 0.096(8) Uani 0.50 1 d P
O12 O 0.5072(8) -0.4016(8) -0.1440(15) 0.259(9) Uani 1 1 d .
O13 O 1.3049(14) 0.638(3) -0.002(2) 0.34(3) Uani 0.50 1 d P
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'
Cu Cu 0.3201 1.2651 '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_1
_geom_angle_site_symmetry_3
O1 Cu1 O2 90.09(19) . .
O1 Cu1 N2 149.7(2) . .
O2 Cu1 N2 93.8(2) . .
O1 Cu1 N1 93.8(2) . .
O2 Cu1 N1 148.4(2) . .
N2 Cu1 N1 98.3(2) . .
O3 Cu2 O5 178.3(2) 3_654 .
O3 Cu2 N3 90.9(2) 3_654 .
O5 Cu2 N3 87.4(2) . .
O3 Cu2 N4 91.3(2) 3_654 .
O5 Cu2 N4 90.4(2) . .
N3 Cu2 N4 175.6(3) . .
O3 Cu2 O7 90.9(2) 3_654 .
O5 Cu2 O7 89.3(3) . .
N3 Cu2 O7 91.0(3) . .
N4 Cu2 O7 92.7(3) . .
C23 O1 Cu1 128.0(4) . .
C31 O2 Cu1 123.9(4) . .
C28 O3 Cu2 123.5(4) . 2_545
C36 O5 Cu2 111.1(5) . .
C51 O7 Cu2 116.8(10) . .
C21 N1 C2 118.2(5) . .
C21 N1 Cu1 125.1(4) . .
C2 N1 Cu1 114.4(4) . .
C29 N2 C12 117.2(5) . .
C29 N2 Cu1 124.6(5) . .
C12 N2 Cu1 117.5(4) . .
C41 N3 C37 115.7(7) . .
C41 N3 Cu2 122.9(5) . .
C37 N3 Cu2 121.4(5) . .
C42 N4 C46 118.0(7) . .
C42 N4 Cu2 122.2(6) . .
C46 N4 Cu2 119.7(6) . .
C2 C1 C10 118.3(6) . .
C2 C1 C11 122.5(5) . .
C10 C1 C11 119.1(6) . .
C1 C2 C3 121.9(6) . .
C1 C2 N1 119.9(5) . .
C3 C2 N1 117.8(6) . .
C4 C3 C2 120.7(6) . .
C3 C4 C5 120.8(7) . .
C6 C5 C4 123.5(7) . .
C6 C5 C10 117.4(6) . .
C4 C5 C10 119.1(6) . .
C7 C6 C5 123.1(7) . .
C6 C7 C8 120.3(7) . .
C9 C8 C7 119.5(7) . .
C8 C9 C10 120.6(7) . .
C9 C10 C5 119.1(6) . .
C9 C10 C1 121.6(6) . .
C5 C10 C1 119.3(6) . .
C12 C11 C20 118.7(6) . .
C12 C11 C1 120.7(6) . .
C20 C11 C1 120.5(5) . .
C11 C12 C13 120.9(6) . .
C11 C12 N2 119.0(5) . .
C13 C12 N2 120.0(6) . .
C14 C13 C12 120.0(6) . .
C13 C14 C15 122.0(6) . .
C14 C15 C16 123.0(7) . .
C14 C15 C20 118.5(6) . .
C16 C15 C20 118.5(7) . .
C17 C16 C15 121.6(7) . .
C16 C17 C18 120.8(7) . .
C19 C18 C17 120.5(8) . .
C18 C19 C20 120.7(7) . .
C11 C20 C15 119.8(6) . .
C11 C20 C19 122.3(6) . .
C15 C20 C19 117.9(6) . .
N1 C21 C22 125.4(6) . .
C23 C22 C27 120.6(6) . .
C23 C22 C21 122.5(6) . .
C27 C22 C21 116.8(6) . .
O1 C23 C22 124.6(5) . .
O1 C23 C24 117.5(6) . .
C22 C23 C24 117.9(6) . .
C25 C24 C23 121.6(6) . .
C24 C25 C26 120.4(6) . .
C24 C25 C28 119.6(6) . .
C26 C25 C28 119.9(6) . .
C27 C26 C25 117.9(6) . .
C26 C27 C22 121.6(6) . .
O4 C28 O3 124.4(7) . .
O4 C28 C25 121.0(6) . .
O3 C28 C25 114.6(6) . .
N2 C29 C30 124.5(6) . .
C35 C30 C29 118.0(6) . .
C35 C30 C31 118.8(6) . .
C29 C30 C31 122.9(6) . .
O2 C31 C32 119.5(6) . .
O2 C31 C30 123.3(6) . .
C32 C31 C30 117.2(6) . .
C33 C32 C31 121.5(6) . .
C32 C33 C34 121.1(6) . .
C32 C33 C36 120.1(7) . .
C34 C33 C36 118.8(7) . .
C35 C34 C33 117.9(7) . .
C34 C35 C30 123.0(7) . .
O6 C36 O5 122.7(7) . .
O6 C36 C33 121.8(8) . .
O5 C36 C33 115.6(7) . .
N3 C37 C38 125.3(8) . .
C37 C38 C39 117.2(9) . .
C40 C39 C38 118.7(8) . .
C39 C40 C41 118.8(9) . .
N3 C41 C40 124.2(8) . .
N4 C42 C43 120.2(8) . .
C44 C43 C42 118.2(8) . .
C43 C44 C45 121.5(9) . .
C46 C45 C44 116.9(10) . .
N4 C46 C45 125.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.875(4) .
Cu1 O2 1.895(4) .
Cu1 N2 1.942(5) .
Cu1 N1 1.945(5) .
Cu2 O3 1.955(5) 3_654
Cu2 O5 1.955(5) .
Cu2 N3 2.003(6) .
Cu2 N4 2.009(6) .
Cu2 O7 2.396(7) .
O1 C23 1.316(7) .
O2 C31 1.308(8) .
O3 C28 1.275(8) .
O3 Cu2 1.955(5) 2_545
O4 C28 1.230(8) .
O5 C36 1.267(9) .
O6 C36 1.222(9) .
O7 C51 1.436(18) .
N1 C21 1.282(8) .
N1 C2 1.450(8) .
N2 C29 1.307(8) .
N2 C12 1.431(8) .
N3 C41 1.321(10) .
N3 C37 1.336(10) .
N4 C42 1.320(9) .
N4 C46 1.328(10) .
C1 C2 1.360(9) .
C1 C10 1.458(9) .
C1 C11 1.488(8) .
C2 C3 1.409(8) .
C3 C4 1.352(9) .
C4 C5 1.414(10) .
C5 C6 1.394(9) .
C5 C10 1.416(9) .
C6 C7 1.321(11) .
C7 C8 1.405(11) .
C8 C9 1.362(10) .
C9 C10 1.410(9) .
C11 C12 1.392(9) .
C11 C20 1.423(9) .
C12 C13 1.427(9) .
C13 C14 1.345(9) .
C14 C15 1.408(10) .
C15 C16 1.409(10) .
C15 C20 1.434(9) .
C16 C17 1.348(12) .
C17 C18 1.399(11) .
C18 C19 1.357(10) .
C19 C20 1.437(9) .
C21 C22 1.460(9) .
C22 C23 1.389(9) .
C22 C27 1.402(9) .
C23 C24 1.410(9) .
C24 C25 1.374(9) .
C25 C26 1.421(10) .
C25 C28 1.523(9) .
C26 C27 1.381(9) .
C29 C30 1.419(9) .
C30 C35 1.399(9) .
C30 C31 1.431(9) .
C31 C32 1.407(9) .
C32 C33 1.362(9) .
C33 C34 1.407(10) .
C33 C36 1.509(10) .
C34 C35 1.355(10) .
C37 C38 1.362(12) .
C38 C39 1.396(12) .
C39 C40 1.365(12) .
C40 C41 1.373(11) .
C42 C43 1.432(12) .
C43 C44 1.343(14) .
C44 C45 1.353(14) .
C45 C46 1.353(13) .
O8 C48 1.459(13) .
O9 C50 1.383(18) .
O10 C47 1.411(11) .
O11 C49 1.360(16) .
