#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/95/4109570.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_4109570
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            'C51.5 H52.5 Cu2 N4 O11.75'
_chemical_formula_weight         1042.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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                   18.2380(14)
_cell_length_b                   18.2380(14)
_cell_length_c                   14.286(2)
_cell_measurement_reflns_used    6156
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.58
_cell_volume                     4115.2(7)
_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 0.919
_diffrn_measured_fraction_theta_max 0.919
_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  0.1162
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37605
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             1625
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.752
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         11738
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.752
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.1755
_refine_ls_wR_factor_ref         0.2154
_reflns_number_gt                7894
_reflns_number_total             11738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0716812si20070309_034810.cif
_cod_data_source_block           s29vm
_cod_original_cell_volume        4115.3(8)
_cod_original_formula_sum        'C51.50 H52.50 Cu2 N4 O11.75'
_cod_database_code               4109570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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 0.51157(4) 0.28059(4) 0.30472(5) 0.03087(18) Uani 1 1 d .
Cu2 Cu 0.04463(5) 0.24679(5) 0.46220(5) 0.0410(2) Uani 1 1 d .
N1 N 0.6002(3) 0.2939(3) 0.3914(4) 0.0310(10) Uani 1 1 d .
N2 N 0.4615(3) 0.1598(3) 0.2795(3) 0.0310(10) Uani 1 1 d .
N3 N 0.0602(3) 0.2180(4) 0.5940(4) 0.0423(12) Uani 1 1 d .
N4 N 0.0279(4) 0.2683(4) 0.3277(4) 0.0461(13) Uani 1 1 d .
O1 O 0.5728(3) 0.3935(3) 0.2624(3) 0.0360(9) Uani 1 1 d .
O2 O 0.4080(3) 0.2798(3) 0.2854(3) 0.0372(9) Uani 1 1 d .
O3 O 0.7415(3) 0.6896(3) 0.1673(3) 0.0481(12) Uani 1 1 d .
O4 O 0.8708(3) 0.7405(3) 0.2279(4) 0.0486(12) Uani 1 1 d .
O5 O 0.1423(3) 0.2379(3) 0.4213(4) 0.0493(12) Uani 1 1 d .
O6 O 0.0418(4) 0.1091(4) 0.3778(5) 0.0728(17) Uani 1 1 d .
O7 O 0.1377(4) 0.3966(4) 0.4847(5) 0.0760(18) Uani 1 1 d .
C1 C 0.5526(4) 0.1468(4) 0.4351(4) 0.0312(12) Uani 1 1 d .
C2 C 0.5716(3) 0.2273(4) 0.4603(4) 0.0299(12) Uani 1 1 d .
C3 C 0.5569(4) 0.2465(4) 0.5521(4) 0.0340(12) Uani 1 1 d .
H3A H 0.5719 0.3029 0.5681 0.041 Uiso 1 1 calc R
C4 C 0.5210(5) 0.1835(4) 0.6176(4) 0.0421(14) Uani 1 1 d .
H4A H 0.5109 0.1965 0.6789 0.051 Uiso 1 1 calc R
C5 C 0.4987(4) 0.0993(4) 0.5954(4) 0.0395(14) Uani 1 1 d .
C6 C 0.4582(5) 0.0320(5) 0.6595(5) 0.0491(17) Uani 1 1 d .
H6A H 0.4484 0.0439 0.7214 0.059 Uiso 1 1 calc R
C7 C 0.4331(5) -0.0484(5) 0.6359(5) 0.0549(19) Uani 1 1 d .
H7A H 0.4045 -0.0922 0.6806 0.066 Uiso 1 1 calc R
C8 C 0.4488(5) -0.0688(4) 0.5447(5) 0.0474(16) Uani 1 1 d .
H8A H 0.4329 -0.1255 0.5291 0.057 Uiso 1 1 calc R
C9 C 0.4870(4) -0.0057(4) 0.4804(5) 0.0385(14) Uani 1 1 d .
H9A H 0.4960 -0.0194 0.4189 0.046 Uiso 1 1 calc R
C10 C 0.5140(4) 0.0799(4) 0.5022(4) 0.0331(12) Uani 1 1 d .
C11 C 0.5679(4) 0.1271(3) 0.3379(4) 0.0293(11) Uani 1 1 d .
C12 C 0.5191(4) 0.1291(4) 0.2636(4) 0.0316(12) Uani 1 1 d .
C13 C 0.5285(4) 0.1039(4) 0.1719(4) 0.0341(12) Uani 1 1 d .
H13A H 0.4952 0.1055 0.1218 0.041 Uiso 1 1 calc R
C14 C 0.5849(4) 0.0776(4) 0.1562(4) 0.0409(15) Uani 1 1 d .
H14A H 0.5901 0.0606 0.0949 0.049 Uiso 1 1 calc R
C15 C 0.6355(4) 0.0749(4) 0.2279(5) 0.0395(14) Uani 1 1 d .
C16 C 0.6957(5) 0.0470(5) 0.2115(6) 0.0516(18) Uani 1 1 d .
H16A H 0.7012 0.0298 0.1504 0.062 Uiso 1 1 calc R
C17 C 0.7443(5) 0.0449(6) 0.2815(6) 0.060(2) Uani 1 1 d .
H17A H 0.7833 0.0260 0.2693 0.072 Uiso 1 1 calc R
C18 C 0.7373(4) 0.0712(5) 0.3747(6) 0.0505(17) Uani 1 1 d .
H18A H 0.7717 0.0695 0.4236 0.061 Uiso 1 1 calc R
C19 C 0.6814(4) 0.0983(4) 0.3925(5) 0.0419(14) Uani 1 1 d .
H19A H 0.6776 0.1159 0.4541 0.050 Uiso 1 1 calc R
C20 C 0.6284(4) 0.1009(4) 0.3203(4) 0.0333(12) Uani 1 1 d .
C21 C 0.6715(4) 0.3635(4) 0.4048(4) 0.0312(12) Uani 1 1 d .
H21A H 0.7069 0.3637 0.4537 0.037 Uiso 1 1 calc R
C22 C 0.7016(4) 0.4407(4) 0.3516(4) 0.0317(12) Uani 1 1 d .
C23 C 0.6499(4) 0.4520(4) 0.2863(4) 0.0318(12) Uani 1 1 d .
C24 C 0.6831(4) 0.5323(4) 0.2447(4) 0.0352(13) Uani 1 1 d .
H24A H 0.6487 0.5418 0.2021 0.042 Uiso 1 1 calc R
C25 C 0.7640(4) 0.5980(4) 0.2637(4) 0.0334(12) Uani 1 1 d .
C26 C 0.8160(4) 0.5851(4) 0.3274(5) 0.0403(14) Uani 1 1 d .
H26A H 0.8723 0.6289 0.3398 0.048 Uiso 1 1 calc R
C27 C 0.7827(4) 0.5065(4) 0.3714(5) 0.0410(15) Uani 1 1 d .
H27A H 0.8163 0.4977 0.4160 0.049 Uiso 1 1 calc R
C28 C 0.7961(4) 0.6830(4) 0.2174(4) 0.0389(14) Uani 1 1 d .
C29 C 0.3822(4) 0.1084(4) 0.2619(4) 0.0317(12) Uani 1 1 d .
H29A H 0.3666 0.0542 0.2371 0.038 Uiso 1 1 calc R
C30 C 0.3166(4) 0.1282(4) 0.2776(4) 0.0328(12) Uani 1 1 d .
C31 C 0.3341(4) 0.2127(4) 0.2942(4) 0.0322(12) Uani 1 1 d .
C32 C 0.2640(4) 0.2214(4) 0.3230(4) 0.0333(12) Uani 1 1 d .
H32A H 0.2724 0.2766 0.3331 0.040 Uiso 1 1 calc R
C33 C 0.1855(4) 0.1535(4) 0.3366(5) 0.0414(15) Uani 1 1 d .
C34 C 0.1666(4) 0.0708(5) 0.3134(5) 0.0439(15) Uani 1 1 d .
H34A H 0.1106 0.0242 0.3180 0.053 Uiso 1 1 calc R
C35 C 0.2323(4) 0.0603(4) 0.2837(5) 0.0386(13) Uani 1 1 d .
H35A H 0.2207 0.0052 0.2667 0.046 Uiso 1 1 calc R
C36 C 0.1156(4) 0.1656(5) 0.3810(5) 0.0451(16) Uani 1 1 d .
C37 C 0.0640(5) 0.1497(5) 0.6152(6) 0.0529(18) Uani 1 1 d .
H37A H 0.0557 0.1101 0.5674 0.063 Uiso 1 1 calc R
C38 C 0.0804(5) 0.1341(6) 0.7078(7) 0.062(2) Uani 1 1 d .
H38A H 0.0833 0.0847 0.7224 0.075 Uiso 1 1 calc R
C39 C 0.0917(6) 0.1903(7) 0.7743(7) 0.073(3) Uani 1 1 d .
H39A H 0.1053 0.1825 0.8364 0.088 Uiso 1 1 calc R
C40 C 0.0837(7) 0.2601(7) 0.7528(7) 0.074(3) Uani 1 1 d .
H40A H 0.0888 0.2994 0.7996 0.089 Uiso 1 1 calc R
C41 C 0.0683(6) 0.2696(6) 0.6629(6) 0.066(2) Uani 1 1 d .
H41A H 0.0629 0.3174 0.6479 0.079 Uiso 1 1 calc R
C42 C -0.0458(5) 0.2347(5) 0.2870(5) 0.0526(18) Uani 1 1 d .
H42A H -0.0943 0.2000 0.3239 0.063 Uiso 1 1 calc R
C43 C -0.0581(6) 0.2460(6) 0.1943(6) 0.064(2) Uani 1 1 d .
H43A H -0.1132 0.2176 0.1677 0.077 Uiso 1 1 calc R
C44 C 0.0090(7) 0.2977(6) 0.1426(6) 0.064(2) Uani 1 1 d .
H44A H 0.0021 0.3094 0.0795 0.077 Uiso 1 1 calc R
C45 C 0.0901(6) 0.3345(6) 0.1830(6) 0.062(2) Uani 1 1 d .
H45A H 0.1394 0.3696 0.1473 0.075 Uiso 1 1 calc R
C46 C 0.0957(5) 0.3183(5) 0.2743(6) 0.0553(19) Uani 1 1 d .
H46A H 0.1502 0.3434 0.3022 0.066 Uiso 1 1 calc R
C47 C 0.2262(10) 0.4257(17) 0.507(2) 0.243(17) Uani 1 1 d .
C48 C 0.3550(17) 0.8726(19) 0.263(2) 0.198(10) Uiso 1 1 d .
C49 C 0.1008(9) 0.7191(9) 0.2368(10) 0.104(4) Uiso 1 1 d .
C50 C -0.0056(6) 0.8397(6) 0.4204(7) 0.070(2) Uiso 1 1 d .
C51 C 0.3702(10) 0.3950(9) 0.1427(11) 0.110(4) Uiso 1 1 d .
C52 C 0.0874(17) 0.4933(17) 0.6756(19) 0.098(7) Uiso 0.50 1 d P
O8 O 0.3058(4) 0.9034(5) 0.2583(5) 0.0773(18) Uiso 1 1 d .
O9 O 0.1393(4) 0.7927(4) 0.3000(5) 0.0755(18) Uiso 1 1 d .
O10 O 0.0135(4) 0.8252(4) 0.3293(5) 0.0764(17) Uiso 1 1 d .
O11 O 0.4273(8) 0.4333(8) 0.2107(9) 0.147(4) Uiso 1 1 d .
O12 O 0.0906(8) 0.4947(8) 0.5820(9) 0.067(3) Uiso 0.50 1 d P
O13 O 0.3451(19) -0.3014(19) 0.470(2) 0.083(7) Uiso 0.25 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 90.33(19) . .
O1 Cu1 N2 149.49(19) . .
O2 Cu1 N2 93.6(2) . .
O1 Cu1 N1 93.77(19) . .
O2 Cu1 N1 148.2(2) . .
N2 Cu1 N1 98.5(2) . .
O3 Cu2 O5 178.3(2) 3_565 .
O3 Cu2 N3 91.0(2) 3_565 .
O5 Cu2 N3 90.3(2) . .
O3 Cu2 N4 90.8(2) 3_565 .
O5 Cu2 N4 87.9(2) . .
N3 Cu2 N4 176.3(2) . .
O3 Cu2 O7 90.0(2) 3_565 .
O5 Cu2 O7 88.8(2) . .
N3 Cu2 O7 93.4(2) . .
N4 Cu2 O7 89.7(3) . .
C21 N1 C2 119.1(5) . .
C21 N1 Cu1 125.2(4) . .
C2 N1 Cu1 113.6(4) . .
C29 N2 C12 117.2(5) . .
C29 N2 Cu1 125.1(4) . .
C12 N2 Cu1 116.7(4) . .
C37 N3 C41 117.6(7) . .
C37 N3 Cu2 122.9(5) . .
C41 N3 Cu2 119.5(5) . .
C42 N4 C46 116.6(7) . .
C42 N4 Cu2 123.7(5) . .
C46 N4 Cu2 119.7(5) . .
C23 O1 Cu1 127.8(4) . .
C31 O2 Cu1 123.6(4) . .
C28 O3 Cu2 123.7(4) . 2_664
C36 O5 Cu2 108.9(4) . .
C47 O7 Cu2 117.8(12) . .
C2 C1 C10 119.3(5) . .
C2 C1 C11 121.4(5) . .
C10 C1 C11 119.3(5) . .
C1 C2 C3 121.8(5) . .
C1 C2 N1 120.8(5) . .
C3 C2 N1 117.1(5) . .
C4 C3 C2 119.6(6) . .
C3 C4 C5 121.1(6) . .
C6 C5 C4 122.8(6) . .
C6 C5 C10 118.0(6) . .
C4 C5 C10 119.2(6) . .
C7 C6 C5 122.2(7) . .
C6 C7 C8 120.9(7) . .
C9 C8 C7 118.7(7) . .
C8 C9 C10 122.2(6) . .
C9 C10 C1 123.0(6) . .
C9 C10 C5 118.0(6) . .
C1 C10 C5 119.0(5) . .
C12 C11 C20 118.9(5) . .
C12 C11 C1 120.1(5) . .
C20 C11 C1 120.8(5) . .
C11 C12 C13 120.5(5) . .
C11 C12 N2 119.4(5) . .
C13 C12 N2 120.1(5) . .
C14 C13 C12 120.1(6) . .
C13 C14 C15 121.6(6) . .
C14 C15 C20 119.6(6) . .
C14 C15 C16 121.8(6) . .
C20 C15 C16 118.6(6) . .
C17 C16 C15 121.1(7) . .
C16 C17 C18 120.5(6) . .
C19 C18 C17 120.0(7) . .
C18 C19 C20 121.2(7) . .
C11 C20 C15 119.2(6) . .
C11 C20 C19 122.2(6) . .
C15 C20 C19 118.6(6) . .
N1 C21 C22 125.6(5) . .
C27 C22 C23 120.5(5) . .
C27 C22 C21 117.1(5) . .
C23 C22 C21 122.3(5) . .
O1 C23 C24 117.6(5) . .
O1 C23 C22 124.9(5) . .
C24 C23 C22 117.4(5) . .
C25 C24 C23 122.3(6) . .
C24 C25 C26 119.7(6) . .
C24 C25 C28 120.0(6) . .
C26 C25 C28 120.3(6) . .
C27 C26 C25 118.4(6) . .
C22 C27 C26 121.5(6) . .
O4 C28 O3 124.3(6) . .
O4 C28 C25 120.7(6) . .
O3 C28 C25 115.0(6) . .
N2 C29 C30 124.1(5) . .
C35 C30 C29 118.0(5) . .
C35 C30 C31 119.5(5) . .
C29 C30 C31 122.3(5) . .
O2 C31 C32 119.4(5) . .
O2 C31 C30 124.6(5) . .
C32 C31 C30 116.0(5) . .
C33 C32 C31 122.3(6) . .
C32 C33 C34 121.6(6) . .
C32 C33 C36 120.0(6) . .
C34 C33 C36 118.4(6) . .
C35 C34 C33 117.4(6) . .
C34 C35 C30 122.7(6) . .
O6 C36 O5 125.0(7) . .
O6 C36 C33 120.5(7) . .
O5 C36 C33 114.5(6) . .
N3 C37 C38 121.5(8) . .
C39 C38 C37 118.4(8) . .
C38 C39 C40 120.1(9) . .
C41 C40 C39 117.1(9) . .
N3 C41 C40 125.3(9) . .
N4 C42 C43 124.5(8) . .
C44 C43 C42 118.5(9) . .
C43 C44 C45 119.0(8) . .
C46 C45 C44 117.8(8) . .
N4 C46 C45 123.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.884(4) .
Cu1 O2 1.901(4) .
Cu1 N2 1.951(5) .
Cu1 N1 1.952(5) .
Cu2 O3 1.955(5) 3_565
Cu2 O5 1.957(5) .
Cu2 N3 2.012(6) .
Cu2 N4 2.015(6) .
Cu2 O7 2.411(7) .
N1 C21 1.299(8) .
N1 C2 1.443(7) .
N2 C29 1.296(8) .
N2 C12 1.434(7) .
N3 C37 1.317(9) .
N3 C41 1.319(11) .
N4 C42 1.302(10) .
N4 C46 1.347(10) .
O1 C23 1.316(7) .
O2 C31 1.297(7) .
O3 C28 1.280(8) .
O3 Cu2 1.955(5) 2_664
O4 C28 1.245(8) .
O5 C36 1.290(9) .
O6 C36 1.220(9) .
O7 C47 1.46(2) .
C1 C2 1.376(9) .
C1 C10 1.429(8) .
C1 C11 1.495(8) .
C2 C3 1.417(8) .
C3 C4 1.369(9) .
C4 C5 1.413(9) .
C5 C6 1.408(9) .
C5 C10 1.440(9) .
C6 C7 1.342(11) .
C7 C8 1.423(11) .
C8 C9 1.362(9) .
C9 C10 1.417(9) .
C11 C12 1.396(8) .
C11 C20 1.427(8) .
C12 C13 1.428(8) .
C13 C14 1.351(9) .
C14 C15 1.396(10) .
C15 C20 1.431(9) .
C15 C16 1.441(9) .
C16 C17 1.349(12) .
C17 C18 1.442(12) .
C18 C19 1.361(9) .
C19 C20 1.432(9) .
C21 C22 1.444(8) .
C22 C27 1.391(9) .
C22 C23 1.412(9) .
C23 C24 1.406(8) .
C24 C25 1.386(9) .
C25 C26 1.416(9) .
C25 C28 1.509(8) .
C26 C27 1.396(9) .
C29 C30 1.429(8) .
C30 C35 1.414(9) .
C30 C31 1.430(8) .
C31 C32 1.425(8) .
C32 C33 1.360(9) .
C33 C34 1.408(10) .
C33 C36 1.534(9) .
C34 C35 1.373(9) .
C37 C38 1.417(13) .
C38 C39 1.336(15) .
C39 C40 1.386(15) .
C40 C41 1.344(14) .
C42 C43 1.376(11) .
C43 C44 1.333(14) .
C44 C45 1.406(13) .
C45 C46 1.353(12) .
C48 O8 1.28(3) .
C49 O9 1.472(16) .
C50 O10 1.407(12) .
C51 O11 1.337(18) .
C52 O12 1.34(3) .
