#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:12:29 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179015 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/13/4121393.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_4121393
loop_
_publ_author_name
'Yongshu Xie'
'Pingchun Wei'
'Xin Li'
'Tao Hong'
'Kai Zhang'
'Hiroyuki Furuta'
_publ_section_title
;
 Macrocycle Contraction and Expansion of a Dihydrosapphyrin Isomer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19119
_journal_page_last               19122
_journal_paper_doi               10.1021/ja4112644
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C100 H35 Cl2 F40 N10 O2'
_chemical_formula_weight         2239.28
_chemical_name_systematic
; 
 ? 
;
_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                94.615(2)
_cell_angle_beta                 101.716(2)
_cell_angle_gamma                96.813(2)
_cell_formula_units_Z            1
_cell_length_a                   8.7430(5)
_cell_length_b                   15.4709(9)
_cell_length_c                   17.2257(10)
_cell_measurement_temperature    296(2)
_cell_volume                     2252.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25754
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1115
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0575
_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)+(0.0755P)²+2.9389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                6434
_reflns_number_total             7888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4112644_si_005.cif
_cod_data_source_block           p-1
_cod_database_code               4121393
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
Cl1 Cl 0.3124(3) 0.54134(17) 0.1145(2) 0.0902(9) Uani 0.50 1 d P A 1
Cl2 Cl 0.0536(7) 0.4059(4) 0.1144(4) 0.162(2) Uani 0.50 1 d P A 1
F1 F 0.0820(2) 0.66674(14) 0.72828(14) 0.0544(5) Uani 1 1 d . . .
F2 F -0.1687(3) 0.56083(19) 0.63949(17) 0.0764(8) Uani 1 1 d . . .
F3 F -0.1260(3) 0.41550(18) 0.55139(15) 0.0827(9) Uani 1 1 d . . .
F4 F 0.1687(4) 0.37899(17) 0.55113(15) 0.0809(8) Uani 1 1 d . . .
F5 F 0.4206(3) 0.48551(16) 0.63853(14) 0.0627(6) Uani 1 1 d . . .
F6 F 0.6863(3) 0.95777(15) 0.56271(12) 0.0551(6) Uani 1 1 d . . .
F7 F 0.7574(3) 0.99832(15) 0.42428(12) 0.0584(6) Uani 1 1 d . . .
F8 F 0.9646(3) 0.91198(16) 0.36128(12) 0.0632(6) Uani 1 1 d . . .
F9 F 1.1025(3) 0.78651(18) 0.43909(14) 0.0696(7) Uani 1 1 d . . .
F10 F 1.0342(3) 0.74664(14) 0.57766(12) 0.0517(5) Uani 1 1 d . . .
F11 F 1.2567(2) 0.94131(13) 1.26288(11) 0.0472(5) Uani 1 1 d . . .
F12 F 1.4239(3) 0.87299(16) 1.38674(11) 0.0576(6) Uani 1 1 d . . .
F13 F 1.3935(3) 0.69779(16) 1.39112(12) 0.0607(6) Uani 1 1 d . . .
F14 F 1.1951(3) 0.59054(14) 1.27265(13) 0.0613(6) Uani 1 1 d . . .
F15 F 1.0320(2) 0.65690(12) 1.14710(11) 0.0439(5) Uani 1 1 d . . .
F16 F 0.7132(2) 0.61954(12) 1.06946(10) 0.0393(4) Uani 1 1 d . . .
F17 F 0.7486(3) 0.60802(14) 1.22522(12) 0.0628(7) Uani 1 1 d . . .
F18 F 0.7026(3) 0.74349(17) 1.32433(12) 0.0691(7) Uani 1 1 d . . .
F19 F 0.6245(3) 0.89358(15) 1.26417(12) 0.0575(6) Uani 1 1 d . . .
F20 F 0.5871(2) 0.90669(12) 1.10905(11) 0.0399(4) Uani 1 1 d . . .
N1 N 0.5391(3) 0.71865(16) 0.85772(13) 0.0284(5) Uani 1 1 d . . .
H1 H 0.5925 0.7593 0.8391 0.034 Uiso 1 1 calc R . .
N2 N 0.6222(3) 0.74339(18) 0.71112(15) 0.0357(6) Uani 1 1 d . . .
N3 N 0.9215(3) 0.81741(16) 0.79305(13) 0.0290(5) Uani 1 1 d . . .
H3A H 0.8409 0.7852 0.8018 0.035 Uiso 1 1 calc R . .
N4 N 1.0821(3) 0.82564(15) 0.92584(13) 0.0245(5) Uani 1 1 d . . .
N5 N 0.8517(3) 0.95973(15) 0.92641(14) 0.0267(5) Uani 1 1 d . . .
H5 H 0.9327 0.9887 0.9148 0.032 Uiso 1 1 calc R . .
O1 O 0.9620(2) 0.89438(14) 1.14606(12) 0.0322(5) Uani 1 1 d . . .
C1 C 0.5503(3) 0.71127(18) 0.93814(16) 0.0241(6) Uani 1 1 d . . .
C2 C 0.4441(3) 0.63267(19) 0.94104(17) 0.0276(6) Uani 1 1 d . . .
H2 H 0.4288 0.6088 0.9872 0.033 Uiso 1 1 calc R . .
C3 C 0.3719(3) 0.60015(19) 0.86673(17) 0.0292(6) Uani 1 1 d . . .
H3 H 0.2951 0.5513 0.8529 0.035 Uiso 1 1 calc R . .
C4 C 0.4322(3) 0.65304(19) 0.81127(17) 0.0291(6) Uani 1 1 d . . .
C5 C 0.3961(4) 0.6432(2) 0.72938(18) 0.0339(7) Uani 1 1 d . . .
C6 C 0.2595(4) 0.5799(2) 0.68589(17) 0.0334(7) Uani 1 1 d . . .
C7 C 0.1062(4) 0.5958(2) 0.68551(19) 0.0404(8) Uani 1 1 d . . .
C8 C -0.0237(4) 0.5423(3) 0.6402(2) 0.0498(10) Uani 1 1 d . . .
C9 C -0.0017(5) 0.4690(3) 0.5955(2) 0.0544(11) Uani 1 1 d . . .
C10 C 0.1482(5) 0.4504(2) 0.5949(2) 0.0515(10) Uani 1 1 d . . .
C11 C 0.2760(4) 0.5057(2) 0.6397(2) 0.0429(8) Uani 1 1 d . . .
C12 C 0.4836(4) 0.6931(2) 0.68176(18) 0.0380(8) Uani 1 1 d . . .
C13 C 0.4388(5) 0.6942(3) 0.5967(2) 0.0552(11) Uani 1 1 d . . .
H13 H 0.3473 0.6648 0.5630 0.066 Uiso 1 1 calc R . .
C14 C 0.5539(5) 0.7458(3) 0.57522(19) 0.0539(11) Uani 1 1 d . . .
H14 H 0.5566 0.7592 0.5238 0.065 Uiso 1 1 calc R . .
C15 C 0.6722(4) 0.7765(2) 0.64584(17) 0.0382(8) Uani 1 1 d . . .
C16 C 0.8170(4) 0.8249(2) 0.65096(17) 0.0330(7) Uani 1 1 d . . .
C17 C 0.8582(4) 0.8510(2) 0.57490(17) 0.0334(7) Uani 1 1 d . . .
C18 C 0.7893(4) 0.9142(2) 0.53396(18) 0.0381(7) Uani 1 1 d . . .
C19 C 0.8242(4) 0.9356(2) 0.46206(19) 0.0418(8) Uani 1 1 d . . .
C20 C 0.9299(4) 0.8926(2) 0.43110(18) 0.0443(9) Uani 1 1 d . . .
C21 C 1.0004(4) 0.8296(2) 0.4701(2) 0.0444(8) Uani 1 1 d . . .
C22 C 0.9650(4) 0.8090(2) 0.54174(18) 0.0379(7) Uani 1 1 d . . .
C23 C 0.9357(4) 0.8481(2) 0.72140(17) 0.0299(6) Uani 1 1 d . . .
C24 C 1.0830(4) 0.8977(2) 0.73263(19) 0.0384(8) Uani 1 1 d . . .
H24 H 1.1235 0.9260 0.6941 0.046 Uiso 1 1 calc R . .
C25 C 1.1592(4) 0.8974(2) 0.81140(19) 0.0380(8) Uani 1 1 d . . .
H25 H 1.2594 0.9254 0.8359 0.046 Uiso 1 1 calc R . .
C26 C 1.0550(3) 0.84662(19) 0.84638(16) 0.0266(6) Uani 1 1 d . . .
C27 C 1.2107(3) 0.7875(2) 0.95970(18) 0.0293(6) Uani 1 1 d . . .
H27 H 1.2876 0.7705 0.9339 0.035 Uiso 1 1 calc R . .
C28 C 1.2063(3) 0.77892(19) 1.03658(17) 0.0275(6) Uani 1 1 d . . .
H28 H 1.2779 0.7540 1.0726 0.033 Uiso 1 1 calc R . .
C29 C 1.0714(3) 0.81524(18) 1.05245(16) 0.0242(6) Uani 1 1 d . . .
C30 C 1.0454(3) 0.84012(18) 1.13180(16) 0.0249(6) Uani 1 1 d . . .
C31 C 1.1402(3) 0.8009(2) 1.20061(17) 0.0288(6) Uani 1 1 d . . .
C32 C 1.2403(4) 0.8550(2) 1.26383(18) 0.0328(7) Uani 1 1 d . . .
C33 C 1.3269(4) 0.8203(2) 1.32725(17) 0.0390(8) Uani 1 1 d . . .
C34 C 1.3126(4) 0.7310(2) 1.32985(18) 0.0409(8) Uani 1 1 d . . .
C35 C 1.2114(4) 0.6764(2) 1.26892(19) 0.0400(8) Uani 1 1 d . . .
C36 C 1.1295(4) 0.7120(2) 1.20540(17) 0.0329(7) Uani 1 1 d . . .
C37 C 0.9948(3) 0.84272(17) 0.98194(16) 0.0221(6) Uani 1 1 d . . .
C38 C 0.8528(3) 0.88390(17) 0.96250(15) 0.0216(6) Uani 1 1 d . . .
C39 C 0.6998(3) 0.85723(18) 0.96993(16) 0.0239(6) Uani 1 1 d . . .
C40 C 0.6078(3) 0.9205(2) 0.93803(19) 0.0319(7) Uani 1 1 d . . .
H40 H 0.5004 0.9201 0.9355 0.038 Uiso 1 1 calc R . .
C41 C 0.7041(3) 0.9823(2) 0.91166(19) 0.0326(7) Uani 1 1 d . . .
H41 H 0.6738 1.0312 0.8878 0.039 Uiso 1 1 calc R . .
C42 C 0.6348(3) 0.77403(18) 0.99603(16) 0.0229(6) Uani 1 1 d . . .
C43 C 0.6481(3) 0.76374(19) 1.08152(16) 0.0254(6) Uani 1 1 d . . .
C44 C 0.6873(4) 0.68857(19) 1.11490(17) 0.0305(6) Uani 1 1 d . . .
C45 C 0.7060(4) 0.6817(2) 1.19547(19) 0.0412(8) Uani 1 1 d . . .
C46 C 0.6860(4) 0.7506(2) 1.24611(19) 0.0446(9) Uani 1 1 d . . .
C47 C 0.6463(4) 0.8256(2) 1.21590(19) 0.0394(8) Uani 1 1 d . . .
C48 C 0.6280(3) 0.8322(2) 1.13495(18) 0.0300(6) Uani 1 1 d . . .
C49 C 0.2391(15) 0.4466(8) 0.1486(8) 0.082(3) Uani 0.50 1 d P A 1
H49A H 0.3026 0.4018 0.1372 0.098 Uiso 0.50 1 calc PR A 1
H49B H 0.2558 0.4573 0.2062 0.098 Uiso 0.50 1 calc PR A 1
C50 C 0.0005(14) 0.4703(6) 0.0331(7) 0.079(3) Uani 0.50 1 d P . 2
H50A H -0.0698 0.4891 0.0660 0.095 Uiso 0.50 1 calc PR . 2
H50B H -0.0421 0.4113 0.0090 0.095 Uiso 0.50 1 calc PR . 2
C51 C 0.1562(15) 0.4679(7) 0.0852(8) 0.081(3) Uani 0.50 1 d P B 2
H51A H 0.2007 0.5261 0.1109 0.098 Uiso 0.50 1 calc PR B 2
H51B H 0.2279 0.4473 0.0540 0.098 Uiso 0.50 1 calc PR B 2
C52 C 0.1320(17) 0.4030(7) 0.1508(6) 0.058(3) Uani 0.50 1 d P B 2
H52A H 0.0217 0.3905 0.1505 0.087 Uiso 0.50 1 calc PR B 2
H52B H 0.1878 0.4300 0.2025 0.087 Uiso 0.50 1 calc PR B 2
H52C H 0.1720 0.3495 0.1387 0.087 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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
C4 N1 C1 111.6(2) .
C12 N2 C15 106.3(2) .
C26 N3 C23 107.9(2) .
C37 N4 C27 109.6(2) .
C37 N4 C26 127.5(2) .
C27 N4 C26 122.9(2) .
C41 N5 C38 110.1(2) .
C42 C1 N1 122.6(2) .
C42 C1 C2 132.2(3) .
N1 C1 C2 104.9(2) .
C3 C2 C1 109.0(3) .
C2 C3 C4 109.1(3) .
N1 C4 C5 124.9(3) .
N1 C4 C3 105.4(2) .
C5 C4 C3 129.7(3) .
C4 C5 C12 123.3(3) .
C4 C5 C6 119.9(3) .
C12 C5 C6 116.7(3) .
C11 C6 C7 116.5(3) .
C11 C6 C5 122.5(3) .
C7 C6 C5 120.8(3) .
F1 C7 C8 117.9(3) .
F1 C7 C6 119.6(3) .
C8 C7 C6 122.5(4) .
F2 C8 C9 120.2(3) .
F2 C8 C7 120.9(4) .
C9 C8 C7 119.0(4) .
F3 C9 C8 120.3(4) .
F3 C9 C10 119.3(4) .
C8 C9 C10 120.4(3) .
F4 C10 C11 120.6(4) .
F4 C10 C9 120.1(3) .
C11 C10 C9 119.4(4) .
F5 C11 C10 118.1(3) .
F5 C11 C6 119.7(3) .
C10 C11 C6 122.2(4) .
N2 C12 C5 123.9(3) .
N2 C12 C13 110.5(3) .
C5 C12 C13 125.5(3) .
C14 C13 C12 106.9(3) .
C13 C14 C15 107.6(3) .
C16 C15 N2 123.7(3) .
C16 C15 C14 127.6(3) .
N2 C15 C14 108.6(3) .
C15 C16 C23 125.7(3) .
C15 C16 C17 117.6(3) .
C23 C16 C17 116.6(3) .
C18 C17 C22 117.4(3) .
C18 C17 C16 122.4(3) .
C22 C17 C16 120.2(3) .
F6 C18 C17 120.6(3) .
F6 C18 C19 117.5(3) .
C17 C18 C19 121.9(3) .
F7 C19 C20 120.4(3) .
F7 C19 C18 120.5(3) .
C20 C19 C18 119.1(3) .
F8 C20 C21 119.4(3) .
F8 C20 C19 120.0(3) .
C21 C20 C19 120.6(3) .
F9 C21 C20 120.6(3) .
F9 C21 C22 119.7(3) .
C20 C21 C22 119.7(3) .
F10 C22 C21 118.2(3) .
F10 C22 C17 120.5(3) .
C21 C22 C17 121.3(3) .
N3 C23 C24 107.9(3) .
N3 C23 C16 122.3(3) .
C24 C23 C16 129.8(3) .
C25 C24 C23 107.9(3) .
C24 C25 C26 106.0(3) .
N3 C26 C25 110.2(3) .
N3 C26 N4 122.9(2) .
C25 C26 N4 126.8(3) .
C28 C27 N4 108.7(2) .
C27 C28 C29 107.4(2) .
C37 C29 C28 107.4(2) .
C37 C29 C30 125.7(3) .
C28 C29 C30 125.0(2) .
O1 C30 C29 124.0(3) .
O1 C30 C31 118.9(3) .
C29 C30 C31 116.9(2) .
C36 C31 C32 116.9(3) .
C36 C31 C30 122.7(3) .
C32 C31 C30 120.4(3) .
F11 C32 C33 118.8(3) .
F11 C32 C31 120.0(3) .
C33 C32 C31 121.2(3) .
F12 C33 C34 119.5(3) .
F12 C33 C32 120.4(3) .
C34 C33 C32 120.1(3) .
F13 C34 C33 120.2(3) .
F13 C34 C35 120.1(3) .
C33 C34 C35 119.7(3) .
F14 C35 C36 121.3(3) .
F14 C35 C34 119.5(3) .
C36 C35 C34 119.3(3) .
F15 C36 C35 117.7(3) .
F15 C36 C31 119.5(3) .
C35 C36 C31 122.8(3) .
N4 C37 C29 106.9(2) .
N4 C37 C38 121.3(2) .
C29 C37 C38 131.8(2) .
N5 C38 C39 107.3(2) .
N5 C38 C37 121.7(2) .
C39 C38 C37 130.9(3) .
C38 C39 C40 106.6(2) .
C38 C39 C42 128.5(2) .
C40 C39 C42 124.5(2) .
C41 C40 C39 108.1(3) .
N5 C41 C40 107.9(3) .
C1 C42 C43 121.6(2) .
C1 C42 C39 117.3(2) .
C43 C42 C39 120.9(2) .
C44 C43 C48 115.6(3) .
C44 C43 C42 123.3(3) .
C48 C43 C42 121.1(3) .
F16 C44 C45 116.9(3) .
F16 C44 C43 120.6(3) .
C45 C44 C43 122.4(3) .
F17 C45 C46 119.6(3) .
F17 C45 C44 120.0(3) .
C46 C45 C44 120.3(3) .
F18 C46 C47 120.4(3) .
F18 C46 C45 120.2(3) .
C47 C46 C45 119.4(3) .
F19 C47 C46 120.5(3) .
F19 C47 C48 119.4(3) .
C46 C47 C48 120.1(3) .
F20 C48 C47 117.2(3) .
F20 C48 C43 120.6(3) .
C47 C48 C43 122.3(3) .
Cl2 C49 Cl1 118.9(9) .
C51 C50 C50 115.7(12) 2_565
C50 C51 C52 108.0(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C49 1.724(14) .
Cl2 C49 1.638(14) .
F1 C7 1.335(4) .
F2 C8 1.330(5) .
F3 C9 1.339(4) .
F4 C10 1.337(5) .
F5 C11 1.341(4) .
F6 C18 1.335(4) .
F7 C19 1.338(4) .
F8 C20 1.346(4) .
F9 C21 1.342(4) .
F10 C22 1.328(4) .
F11 C32 1.328(4) .
F12 C33 1.335(4) .
F13 C34 1.322(4) .
F14 C35 1.327(4) .
F15 C36 1.343(4) .
F16 C44 1.341(3) .
F17 C45 1.348(4) .
F18 C46 1.340(4) .
F19 C47 1.344(4) .
F20 C48 1.330(4) .
N1 C4 1.373(4) .
N1 C1 1.384(3) .
N2 C12 1.339(4) .
N2 C15 1.399(4) .
N3 C26 1.335(4) .
N3 C23 1.380(4) .
N4 C37 1.376(3) .
N4 C27 1.378(4) .
N4 C26 1.412(4) .
N5 C41 1.356(4) .
N5 C38 1.371(4) .
O1 C30 1.217(3) .
C1 C42 1.363(4) .
C1 C2 1.450(4) .
C2 C3 1.335(4) .
C3 C4 1.445(4) .
C4 C5 1.373(4) .
C5 C12 1.439(4) .
C5 C6 1.479(4) .
C6 C11 1.383(5) .
C6 C7 1.389(5) .
C7 C8 1.378(5) .
C8 C9 1.373(6) .
C9 C10 1.378(6) .
C10 C11 1.376(5) .
C12 C13 1.441(5) .
C13 C14 1.339(5) .
C14 C15 1.434(4) .
C15 C16 1.375(4) .
C16 C23 1.417(4) .
C16 C17 1.501(4) .
C17 C18 1.376(5) .
C17 C22 1.386(5) .
C18 C19 1.390(4) .
C19 C20 1.368(5) .
C20 C21 1.365(5) .
C21 C22 1.384(4) .
C23 C24 1.388(4) .
C24 C25 1.385(4) .
C25 C26 1.392(4) .
C27 C28 1.349(4) .
C28 C29 1.430(4) .
C29 C37 1.387(4) .
C29 C30 1.460(4) .
C30 C31 1.515(4) .
C31 C36 1.377(4) .
C31 C32 1.394(4) .
C32 C33 1.381(4) .
C33 C34 1.378(5) .
C34 C35 1.379(5) .
C35 C36 1.373(4) .
C37 C38 1.453(4) .
C38 C39 1.387(4) .
C39 C40 1.415(4) .
C39 C42 1.485(4) .
C40 C41 1.365(4) .
C42 C43 1.476(4) .
C43 C44 1.386(4) .
C43 C48 1.398(4) .
C44 C45 1.378(4) .
C45 C46 1.373(5) .
C46 C47 1.362(5) .
C47 C48 1.385(4) .
C50 C51 1.477(17) .
C50 C50 1.52(2) 2_565
C51 C52 1.599(14) .
