#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:40:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178910 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/39/4113906.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_4113906
loop_
_publ_author_name
'Alessio Altieri'
'Francesco G. Gatti'
'Euan R. Kay'
'David A. Leigh'
'David Martel'
'Francesco Paolucci'
'Alexandra M. Z. Slawin'
'Jenny K. Y. Wong'
_publ_section_title
;
 Electrochemically Switchable Hydrogen-Bonded Molecular Shuttles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8644
_journal_page_last               8654
_journal_paper_doi               10.1021/ja0352552
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C76 H88 N10 O10'
_chemical_formula_weight         1301.56
_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
_cell_angle_alpha                108.0300(10)
_cell_angle_beta                 106.0530(10)
_cell_angle_gamma                101.9480(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8887(5)
_cell_length_b                   13.1481(6)
_cell_length_c                   15.3131(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1723.59(14)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.1373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8463
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.697473
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       needle
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0199(37)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.975
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment    -
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_obs          0.0866
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1232P)²+0.4115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2659
_refine_ls_wR_factor_obs         0.1894
_reflns_number_observed          2276
_reflns_number_total             4819
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0352552si20030331_034047.cif
_cod_data_source_block           JA0352552_Rotaxane_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+0.4115P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+0.4115P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1723.58(14)
_cod_database_code               4113906
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1403(7) 0.1515(5) 0.2676(5) 0.056(2) Uani 1 d .
H1A H 0.0831(7) 0.1631(5) 0.2110(5) 0.067 Uiso 1 calc R
H1B H 0.1068(7) 0.0714(5) 0.2536(5) 0.067 Uiso 1 calc R
N2 N 0.1089(5) 0.2132(4) 0.3545(4) 0.0468(13) Uani 1 d D
H2 H 0.0704(58) 0.2770(30) 0.3605(44) 0.067(19) Uiso 1 d D
C3 C 0.0931(6) 0.1692(5) 0.4213(5) 0.047(2) Uani 1 d .
O3 O 0.1196(5) 0.0816(4) 0.4211(3) 0.0668(14) Uani 1 d .
C4 C 0.0360(6) 0.2322(5) 0.4954(4) 0.0432(15) Uani 1 d .
C5 C 0.0742(6) 0.3496(5) 0.5331(4) 0.0392(15) Uani 1 d .
H5A H 0.1427(6) 0.3918(5) 0.5161(4) 0.047 Uiso 1 calc R
C6 C 0.0098(6) 0.4046(5) 0.5968(4) 0.0380(14) Uani 1 d .
C7 C -0.0925(7) 0.3398(5) 0.6198(4) 0.048(2) Uani 1 d .
H7A H -0.1389(7) 0.3751(5) 0.6597(4) 0.058 Uiso 1 calc R
C8 C -0.1279(7) 0.2239(6) 0.5851(5) 0.057(2) Uani 1 d .
H8A H -0.1954(7) 0.1819(6) 0.6029(5) 0.068 Uiso 1 calc R
C9 C -0.0621(7) 0.1706(5) 0.5237(5) 0.053(2) Uani 1 d .
H9A H -0.0841(7) 0.0926(5) 0.5013(5) 0.064 Uiso 1 calc R
C10 C 0.0499(7) 0.5290(5) 0.6377(4) 0.0419(15) Uani 1 d .
O10 O -0.0414(4) 0.5760(3) 0.6585(3) 0.0554(12) Uani 1 d .
N11 N 0.1862(5) 0.5873(4) 0.6508(4) 0.0429(13) Uani 1 d D
H11 H 0.2669(37) 0.5555(38) 0.6476(38) 0.048(16) Uiso 1 d D
C12 C 0.2409(6) 0.7112(5) 0.6922(5) 0.053(2) Uani 1 d .
H12A H 0.2311(6) 0.7402(5) 0.7559(5) 0.064 Uiso 1 calc R
H12B H 0.1823(6) 0.7392(5) 0.6487(5) 0.064 Uiso 1 calc R
C13 C 0.3991(6) 0.7507(5) 0.7039(4) 0.043(2) Uani 1 d .
C14 C 0.5147(7) 0.7651(5) 0.7865(5) 0.051(2) Uani 1 d .
H14A H 0.4926(7) 0.7546(5) 0.8390(5) 0.062 Uiso 1 calc R
C15 C 0.6599(7) 0.7940(5) 0.7950(4) 0.049(2) Uani 1 d .
H15A H 0.7328(7) 0.8003(5) 0.8517(4) 0.059 Uiso 1 calc R
C16 C 0.7008(6) 0.8142(4) 0.7201(4) 0.0408(15) Uani 1 d .
C17 C 0.5866(7) 0.8016(5) 0.6367(5) 0.051(2) Uani 1 d .
H17A H 0.6097(7) 0.8140(5) 0.5852(5) 0.061 Uiso 1 calc R
C18 C 0.4383(7) 0.7708(5) 0.6278(5) 0.053(2) Uani 1 d .
H18A H 0.3646(7) 0.7635(5) 0.5711(5) 0.063 Uiso 1 calc R
C21 C 0.7178(7) 0.4292(5) 0.8332(4) 0.044(2) Uani 1 d .
H21A H 0.8221(7) 0.4522(5) 0.8397(4) 0.053 Uiso 1 calc R
C22 C 0.6481(7) 0.5105(5) 0.7992(4) 0.046(2) Uani 1 d .
H22A H 0.5442(7) 0.4889(5) 0.7915(4) 0.055 Uiso 1 calc R
H22B H 0.6967(7) 0.5859(5) 0.8503(4) 0.055 Uiso 1 calc R
N23 N 0.6584(5) 0.5134(4) 0.7064(3) 0.0393(12) Uani 1 d D
H23 H 0.7610(23) 0.5378(44) 0.7101(44) 0.064(19) Uiso 1 d D
C24 C 0.5396(6) 0.5006(4) 0.6308(4) 0.0358(14) Uani 1 d .
O24 O 0.4134(4) 0.4794(3) 0.6327(3) 0.0495(11) Uani 1 d .
C25 C 0.5699(6) 0.5090(5) 0.5418(4) 0.0417(15) Uani 1 d .
H25A H 0.6160(6) 0.4531(5) 0.5186(4) 0.050 Uiso 1 calc R
H25B H 0.6395(6) 0.5830(5) 0.5608(4) 0.050 Uiso 1 calc R
C26 C 0.7161(7) 0.4475(5) 0.9361(4) 0.045(2) Uani 1 d .
C27 C 0.5975(8) 0.3898(6) 0.9503(5) 0.062(2) Uani 1 d .
H27A H 0.5183(8) 0.3349(6) 0.8956(5) 0.074 Uiso 1 calc R
C28 C 0.5908(10) 0.4107(7) 1.0458(6) 0.073(2) Uani 1 d .
H28A H 0.5078(10) 0.3719(7) 1.0535(6) 0.088 Uiso 1 calc R
C29 C 0.7102(10) 0.4897(7) 1.1262(5) 0.074(2) Uani 1 d .
H29A H 0.7096(10) 0.5050(7) 1.1896(5) 0.089 Uiso 1 calc R
C30 C 0.8296(9) 0.5456(6) 1.1121(5) 0.068(2) Uani 1 d .
H30A H 0.9113(9) 0.5976(6) 1.1668(5) 0.081 Uiso 1 calc R
C31 C 0.8326(8) 0.5272(6) 1.0189(5) 0.059(2) Uani 1 d .
H31A H 0.9141(8) 0.5691(6) 1.0118(5) 0.071 Uiso 1 calc R
C32 C 0.6485(7) 0.3057(5) 0.7632(4) 0.045(2) Uani 1 d .
C33 C 0.5163(8) 0.2635(5) 0.6831(5) 0.060(2) Uani 1 d .
H33A H 0.4646(8) 0.3120(5) 0.6700(5) 0.072 Uiso 1 calc R
C34 C 0.4596(9) 0.1490(6) 0.6216(6) 0.078(2) Uani 1 d .
H34A H 0.3706(9) 0.1218(6) 0.5680(6) 0.093 Uiso 1 calc R
C35 C 0.5344(11) 0.0763(6) 0.6399(6) 0.082(2) Uani 1 d .
H35A H 0.4974(11) 0.0001(6) 0.5987(6) 0.098 Uiso 1 calc R
C36 C 0.6644(10) 0.1179(6) 0.7197(6) 0.075(2) Uani 1 d .
H36A H 0.7143(10) 0.0688(6) 0.7337(6) 0.089 Uiso 1 calc R
C37 C 0.7226(8) 0.2306(6) 0.7795(5) 0.064(2) Uani 1 d .
H37A H 0.8130(8) 0.2571(6) 0.8318(5) 0.076 Uiso 1 calc R
O40 O 0.2988(11) 0.1350(8) 0.9693(6) 0.175(4) Uani 1 d .
C40 C 0.2389(13) 0.1641(9) 0.9037(9) 0.121(4) Uani 1 d .
H40A H 0.2036(13) 0.2249(9) 0.9203(9) 0.146 Uiso 1 calc R
N40 N 0.2225(7) 0.1132(6) 0.8114(5) 0.081(2) Uani 1 d .
C41 C 0.1588(11) 0.1570(7) 0.7403(7) 0.119(3) Uani 1 d .
H41A H 0.1543(11) 0.1112(7) 0.6764(7) 0.178 Uiso 1 calc R
H41B H 0.2193(11) 0.2332(7) 0.7592(7) 0.178 Uiso 1 calc R
H41C H 0.0604(11) 0.1559(7) 0.7378(7) 0.178 Uiso 1 calc R
C42 C 0.2741(10) 0.0207(8) 0.7802(7) 0.122(4) Uani 1 d .
H42A H 0.2519(10) -0.0044(8) 0.7104(7) 0.183 Uiso 1 calc R
H42B H 0.2258(10) -0.0398(8) 0.7947(7) 0.183 Uiso 1 calc R
H42C H 0.3795(10) 0.0436(8) 0.8142(7) 0.183 Uiso 1 calc R
O50 O -0.0313(9) 0.6935(6) 0.9011(6) 0.141(3) Uani 1 d .
C50 C 0.1009(11) 0.7326(8) 0.9261(8) 0.092(3) Uani 1 d .
H50A H 0.1506(11) 0.6850(8) 0.9008(8) 0.110 Uiso 1 calc R
N50 N 0.1812(7) 0.8373(6) 0.9863(5) 0.073(2) Uani 1 d .
C51 C 0.3388(9) 0.8784(8) 1.0125(8) 0.123(4) Uani 1 d .
H51A H 0.3764(9) 0.9563(8) 1.0570(8) 0.184 Uiso 1 calc R
H51B H 0.3609(9) 0.8715(8) 0.9541(8) 0.184 Uiso 1 calc R
H51C H 0.3848(9) 0.8350(8) 1.0441(8) 0.184 Uiso 1 calc R
C52 C 0.1090(12) 0.9125(9) 1.0277(8) 0.148(5) Uani 1 d .
H52A H 0.1812(12) 0.9853(9) 1.0698(8) 0.222 Uiso 1 calc R
H52B H 0.0611(12) 0.8831(9) 1.0654(8) 0.222 Uiso 1 calc R
H52C H 0.0361(12) 0.9197(9) 0.9755(8) 0.222 Uiso 1 calc R
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'
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
N2 C1 C16 114.3(5) 2_666
C3 N2 C1 121.9(5) .
O3 C3 N2 123.0(6) .
O3 C3 C4 121.3(6) .
N2 C3 C4 115.6(5) .
C9 C4 C5 119.4(6) .
C9 C4 C3 118.3(5) .
C5 C4 C3 122.2(6) .
C4 C5 C6 120.3(6) .
C7 C6 C5 118.5(5) .
C7 C6 C10 120.6(5) .
C5 C6 C10 120.9(6) .
C8 C7 C6 121.6(6) .
C7 C8 C9 119.5(6) .
C4 C9 C8 120.6(6) .
O10 C10 N11 122.3(5) .
O10 C10 C6 120.9(6) .
N11 C10 C6 116.8(5) .
C10 N11 C12 122.3(4) .
N11 C12 C13 109.4(5) .
C14 C13 C18 116.3(6) .
C14 C13 C12 122.8(6) .
C18 C13 C12 120.8(6) .
C15 C14 C13 123.2(6) .
C14 C15 C16 121.2(6) .
C17 C16 C15 116.6(6) .
C17 C16 C1 123.2(6) 2_666
C15 C16 C1 120.1(5) 2_666
C16 C17 C18 122.0(6) .
C17 C18 C13 120.6(6) .
C32 C21 C22 115.4(5) .
C32 C21 C26 112.1(5) .
C22 C21 C26 107.4(4) .
N23 C22 C21 114.1(4) .
C24 N23 C22 122.2(5) .
O24 C24 N23 122.2(5) .
O24 C24 C25 122.3(5) .
N23 C24 C25 115.5(5) .
C24 C25 C25 112.6(6) 2_666
C27 C26 C31 117.4(6) .
C27 C26 C21 121.8(6) .
C31 C26 C21 120.7(6) .
C26 C27 C28 122.4(7) .
C29 C28 C27 118.2(8) .
C30 C29 C28 119.3(7) .
C29 C30 C31 121.9(7) .
C26 C31 C30 120.7(7) .
C33 C32 C37 117.7(6) .
C33 C32 C21 123.9(5) .
C37 C32 C21 118.4(6) .
C32 C33 C34 120.8(6) .
C35 C34 C33 120.4(7) .
C36 C35 C34 118.9(7) .
C35 C36 C37 121.2(7) .
C36 C37 C32 121.0(7) .
O40 C40 N40 122.8(10) .
C40 N40 C42 122.1(8) .
C40 N40 C41 119.1(8) .
C42 N40 C41 118.6(8) .
O50 C50 N50 125.4(9) .
C50 N50 C51 122.3(8) .
C50 N50 C52 118.9(8) .
C51 N50 C52 118.7(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.479(7) .
C1 C16 1.483(8) 2_666
N2 C3 1.351(7) .
C3 O3 1.233(6) .
C3 C4 1.503(8) .
C4 C9 1.382(8) .
C4 C5 1.395(7) .
C5 C6 1.406(7) .
C6 C7 1.378(7) .
C6 C10 1.479(8) .
C7 C8 1.379(8) .
C8 C9 1.385(8) .
C10 O10 1.250(6) .
C10 N11 1.332(7) .
N11 C12 1.468(7) .
C12 C13 1.484(8) .
C13 C14 1.381(8) .
C13 C18 1.405(8) .
C14 C15 1.365(8) .
C15 C16 1.396(8) .
C16 C17 1.389(8) .
C16 C1 1.483(8) 2_666
C17 C18 1.394(8) .
C21 C32 1.519(8) .
C21 C22 1.528(7) .
C21 C26 1.525(8) .
C22 N23 1.464(7) .
N23 C24 1.339(7) .
C24 O24 1.232(6) .
C24 C25 1.505(7) .
C25 C25 1.518(10) 2_666
C26 C27 1.368(8) .
C26 C31 1.379(8) .
C27 C28 1.426(9) .
C28 C29 1.373(10) .
C29 C30 1.364(10) .
C30 C31 1.382(9) .
C32 C33 1.384(8) .
C32 C37 1.388(8) .
C33 C34 1.396(9) .
C34 C35 1.371(10) .
C35 C36 1.369(10) .
C36 C37 1.371(9) .
O40 C40 1.229(11) .
C40 N40 1.309(11) .
N40 C42 1.413(10) .
N40 C41 1.441(10) .
O50 C50 1.201(9) .
C50 N50 1.316(10) .
N50 C51 1.433(9) .
N50 C52 1.430(9) .
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_1
_geom_torsion_site_symmetry_4
C16 C1 N2 C3 -98.3(7) 2_666 .
C1 N2 C3 O3 8.3(9) . .
C1 N2 C3 C4 -169.9(5) . .
O3 C3 C4 C9 -36.3(8) . .
N2 C3 C4 C9 141.9(6) . .
O3 C3 C4 C5 146.2(6) . .
N2 C3 C4 C5 -35.6(8) . .
C9 C4 C5 C6 -2.1(8) . .
C3 C4 C5 C6 175.4(5) . .
C4 C5 C6 C7 -0.8(8) . .
C4 C5 C6 C10 179.7(5) . .
C5 C6 C7 C8 2.7(8) . .
C10 C6 C7 C8 -177.9(5) . .
C6 C7 C8 C9 -1.6(9) . .
C5 C4 C9 C8 3.2(8) . .
C3 C4 C9 C8 -174.4(5) . .
C7 C8 C9 C4 -1.3(9) . .
C7 C6 C10 O10 -29.1(8) . .
C5 C6 C10 O10 150.4(5) . .
C7 C6 C10 N11 151.0(5) . .
C5 C6 C10 N11 -29.5(8) . .
O10 C10 N11 C12 1.2(9) . .
C6 C10 N11 C12 -179.0(5) . .
C10 N11 C12 C13 176.1(5) . .
N11 C12 C13 C14 -86.1(7) . .
N11 C12 C13 C18 91.0(7) . .
C18 C13 C14 C15 -1.8(9) . .
C12 C13 C14 C15 175.4(5) . .
C13 C14 C15 C16 1.9(9) . .
C14 C15 C16 C17 -1.0(8) . .
C14 C15 C16 C1 178.3(5) . 2_666
C15 C16 C17 C18 0.3(8) . .
C1 C16 C17 C18 -179.0(5) 2_666 .
C16 C17 C18 C13 -0.3(9) . .
C14 C13 C18 C17 1.0(8) . .
C12 C13 C18 C17 -176.3(5) . .
C32 C21 C22 N23 -61.4(7) . .
C26 C21 C22 N23 172.7(5) . .
C21 C22 N23 C24 128.7(5) . .
C22 N23 C24 O24 -4.1(8) . .
C22 N23 C24 C25 178.3(5) . .
O24 C24 C25 C25 1.0(9) . 2_666
N23 C24 C25 C25 178.6(6) . 2_666
C32 C21 C26 C27 -39.3(7) . .
C22 C21 C26 C27 88.5(7) . .
C32 C21 C26 C31 143.6(6) . .
C22 C21 C26 C31 -88.6(7) . .
C31 C26 C27 C28 0.9(9) . .
C21 C26 C27 C28 -176.3(5) . .
C26 C27 C28 C29 -1.8(10) . .
C27 C28 C29 C30 0.5(10) . .
C28 C29 C30 C31 1.7(10) . .
C27 C26 C31 C30 1.3(9) . .
C21 C26 C31 C30 178.5(5) . .
C29 C30 C31 C26 -2.7(10) . .
C22 C21 C32 C33 -11.2(9) . .
C26 C21 C32 C33 112.2(6) . .
C22 C21 C32 C37 168.0(5) . .
C26 C21 C32 C37 -68.6(7) . .
C37 C32 C33 C34 0.5(10) . .
C21 C32 C33 C34 179.7(6) . .
C32 C33 C34 C35 0.0(11) . .
C33 C34 C35 C36 0.6(11) . .
C34 C35 C36 C37 -1.9(11) . .
C35 C36 C37 C32 2.5(11) . .
C33 C32 C37 C36 -1.7(10) . .
C21 C32 C37 C36 179.1(6) . .
O40 C40 N40 C42 -0.6(18) . .
O40 C40 N40 C41 -176.4(11) . .
O50 C50 N50 C51 -179.7(10) . .
O50 C50 N50 C52 0.8(15) . .
