#------------------------------------------------------------------------------
#$Date: 2022-09-30 03:34:50 +0300 (Fri, 30 Sep 2022) $
#$Revision: 278273 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/89/7158908.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_7158908
loop_
_publ_author_name
'Angelici, Gaetano'
'Bhattacharjee, Nicholus'
'Pypec, Maxime'
'Jouffret, Laurent'
'Didierjean, Claude'
'Jolibois, Franck'
'Perrin, Lionel'
'Roy, Olivier'
'Taillefumier, Claude'
_publ_section_title
;
 Unveiling the conformational landscape of achiral all-cis tert-butyl
 β-peptoids
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01351G
_journal_year                    2022
_chemical_formula_sum            'C37 H71 N5 O6'
_chemical_formula_weight         681.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                93.871(7)
_cell_angle_beta                 105.927(6)
_cell_angle_gamma                106.101(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0907(15)
_cell_length_b                   13.7298(18)
_cell_length_c                   14.719(2)
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      25.5719
_cell_measurement_theta_min      2.2961
_cell_volume                     2045.6(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            138987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.362
_diffrn_source                   molybdene
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       shard
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         9385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0609P)²+1.0563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6691
_reflns_number_total             9385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01351g2.cif
_cod_data_source_block           131
_cod_database_code               7158908
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 0.32214(13) 0.17000(10) 0.71349(10) 0.0393(3) Uani 1 1 d . . . . .
O21 O 0.55221(11) 0.59955(10) 0.63978(9) 0.0340(3) Uani 1 1 d . . . . .
O31 O -0.01338(12) 0.52599(11) 0.36564(9) 0.0380(3) Uani 1 1 d . . . . .
O41 O 0.29360(13) 0.44508(9) 0.08290(10) 0.0360(3) Uani 1 1 d . . . . .
O51 O 0.01989(16) -0.01617(11) 0.15102(12) 0.0528(4) Uani 1 1 d . . . . .
N01 N 0.61203(15) 0.21467(12) 0.74569(11) 0.0306(3) Uani 1 1 d . . . . .
H1 H 0.541(2) 0.1652(17) 0.7123(16) 0.042(6) Uiso 1 1 d . . . . .
N11 N 0.27234(13) 0.29703(10) 0.63425(10) 0.0268(3) Uani 1 1 d . . . . .
N21 N 0.36298(13) 0.62737(10) 0.55682(9) 0.0240(3) Uani 1 1 d . . . . .
N31 N 0.04329(12) 0.48430(10) 0.23505(9) 0.0230(3) Uani 1 1 d . . . . .
N41 N 0.27455(13) 0.27981(11) 0.10661(10) 0.0252(3) Uani 1 1 d . . . . .
O52 O -0.09394(15) 0.09105(10) 0.16497(12) 0.0482(4) Uani 1 1 d . . . . .
C32 C 0.07216(15) 0.52350(12) 0.32806(11) 0.0230(3) Uani 1 1 d . . . . .
C33 C -0.09867(15) 0.43793(13) 0.17478(12) 0.0263(4) Uani 1 1 d . . . . .
C24 C 0.22596(15) 0.58220(13) 0.49394(11) 0.0244(3) Uani 1 1 d . . . . .
H00A H 0.173976 0.627783 0.503974 0.029 Uiso 1 1 calc R U . . .
H00B H 0.186773 0.515227 0.512022 0.029 Uiso 1 1 calc R U . . .
C42 C 0.25520(16) 0.37259(13) 0.12256(12) 0.0255(3) Uani 1 1 d . . . . .
C31 C 0.21627(15) 0.56649(13) 0.38835(11) 0.0242(3) Uani 1 1 d . . . . .
H00C H 0.257215 0.632757 0.369859 0.029 Uiso 1 1 calc R U . . .
H00D H 0.264357 0.518314 0.376932 0.029 Uiso 1 1 calc R U . . .
C12 C 0.35304(17) 0.26008(13) 0.70068(13) 0.0282(4) Uani 1 1 d . . . . .
C34 C 0.14877(15) 0.48538(12) 0.19268(11) 0.0235(3) Uani 1 1 d . . . . .
H00E H 0.228494 0.542721 0.228270 0.028 Uiso 1 1 calc R U . . .
H00F H 0.120993 0.497604 0.125673 0.028 Uiso 1 1 calc R U . . .
C22 C 0.43617(15) 0.56572(13) 0.58889(11) 0.0235(3) Uani 1 1 d . . . . .
C21 C 0.37380(16) 0.44974(12) 0.56451(12) 0.0252(3) Uani 1 1 d . . . . .
H00G H 0.442985 0.416956 0.565049 0.030 Uiso 1 1 calc R U . . .
H00H H 0.309875 0.431945 0.499408 0.030 Uiso 1 1 calc R U . . .
C41 C 0.18264(16) 0.38538(13) 0.19440(12) 0.0247(3) Uani 1 1 d . . . . .
H00I H 0.100551 0.327065 0.179363 0.030 Uiso 1 1 calc R U . . .
H00J H 0.238479 0.384395 0.259388 0.030 Uiso 1 1 calc R U . . .
C23 C 0.42344(17) 0.74264(13) 0.58198(12) 0.0271(4) Uani 1 1 d . . . . .
C14 C 0.30313(16) 0.40865(12) 0.63661(12) 0.0248(3) Uani 1 1 d . . . . .
H00K H 0.359288 0.443297 0.701762 0.030 Uiso 1 1 calc R U . . .
H00L H 0.220069 0.426512 0.623470 0.030 Uiso 1 1 calc R U . . .
C11 C 0.48711(16) 0.33371(13) 0.76049(13) 0.0290(4) Uani 1 1 d . . . . .
H00M H 0.529015 0.374463 0.718119 0.035 Uiso 1 1 calc R U . . .
H00N H 0.474245 0.381864 0.807455 0.035 Uiso 1 1 calc R U . . .
C43 C 0.34227(17) 0.26207(14) 0.03414(12) 0.0290(4) Uani 1 1 d . . . . .
C03 C 0.71068(18) 0.16330(14) 0.78697(14) 0.0334(4) Uani 1 1 d . . . . .
C13 C 0.13839(17) 0.22685(14) 0.57382(14) 0.0336(4) Uani 1 1 d . . . . .
C52 C -0.00421(18) 0.06220(14) 0.13624(14) 0.0334(4) Uani 1 1 d . . . . .
C44 C 0.20664(17) 0.19309(13) 0.14600(12) 0.0282(4) Uani 1 1 d . . . . .
H00O H 0.206863 0.218241 0.210705 0.034 Uiso 1 1 calc R U . . .
H00P H 0.256098 0.142663 0.152586 0.034 Uiso 1 1 calc R U . . .
C04 C 0.57779(18) 0.27732(14) 0.81312(13) 0.0303(4) Uani 1 1 d . . . . .
H00Q H 0.659172 0.327601 0.856754 0.036 Uiso 1 1 calc R U . . .
H00R H 0.533710 0.232774 0.852209 0.036 Uiso 1 1 calc R U . . .
C27 C 0.46859(19) 0.77297(14) 0.69028(13) 0.0346(4) Uani 1 1 d . . . . .
H00S H 0.505985 0.847773 0.706685 0.052 Uiso 1 1 calc R U . . .
H00T H 0.535698 0.741056 0.719341 0.052 Uiso 1 1 calc R U . . .
H00U H 0.393115 0.749584 0.714468 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3654(2) 0.15752(16) 0.03524(15) 0.0401(5) Uani 1 1 d . . . . .
H00V H 0.411316 0.148005 -0.011254 0.060 Uiso 1 1 calc R U . . .
H00W H 0.280504 0.103320 0.018374 0.060 Uiso 1 1 calc R U . . .
H00X H 0.419306 0.154137 0.099298 0.060 Uiso 1 1 calc R U . . .
C46 C 0.47696(19) 0.34416(16) 0.05966(16) 0.0412(5) Uani 1 1 d . . . . .
H00Y H 0.527603 0.326125 0.019752 0.062 Uiso 1 1 calc R U . . .
H00Z H 0.524841 0.348124 0.127208 0.062 Uiso 1 1 calc R U . . .
H010 H 0.464659 0.410788 0.048354 0.062 Uiso 1 1 calc R U . . .
C51 C 0.06339(18) 0.13884(14) 0.08389(13) 0.0329(4) Uani 1 1 d . . . . .
H011 H 0.016019 0.190072 0.069402 0.040 Uiso 1 1 calc R U . . .
H012 H 0.062443 0.103536 0.022672 0.040 Uiso 1 1 calc R U . . .
C47 C 0.2566(2) 0.26459(16) -0.06587(13) 0.0365(4) Uani 1 1 d . . . . .
H013 H 0.300691 0.252289 -0.112782 0.055 Uiso 1 1 calc R U . . .
H014 H 0.242657 0.331924 -0.068404 0.055 Uiso 1 1 calc R U . . .
H015 H 0.171289 0.211173 -0.080657 0.055 Uiso 1 1 calc R U . . .
C06 C 0.84704(19) 0.24241(16) 0.82052(17) 0.0443(5) Uani 1 1 d . . . . .
H01A H 0.913423 0.208296 0.845118 0.067 Uiso 1 1 calc R U . . .
H01B H 0.850698 0.294097 0.871333 0.067 Uiso 1 1 calc R U . . .
H01C H 0.864778 0.275761 0.766702 0.067 Uiso 1 1 calc R U . . .
C15 C 0.1503(2) 0.12915(16) 0.52594(17) 0.0479(5) Uani 1 1 d . . . . .
H01D H 0.064253 0.088555 0.481705 0.072 Uiso 1 1 calc R U . . .
H01E H 0.180026 0.088749 0.574892 0.072 Uiso 1 1 calc R U . . .
H01F H 0.214296 0.147479 0.490523 0.072 Uiso 1 1 calc R U . . .
C35 C -0.16593(19) 0.52059(16) 0.16843(16) 0.0440(5) Uani 1 1 d . . . . .
H01G H -0.255289 0.493165 0.123557 0.066 Uiso 1 1 calc R U . . .
H01H H -0.115476 0.579267 0.145880 0.066 Uiso 1 1 calc R U . . .
H01I H -0.170510 0.542766 0.231763 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5372(2) 0.77773(15) 0.54079(17) 0.0478(5) Uani 1 1 d . . . . .
H01J H 0.575882 0.852461 0.557037 0.072 Uiso 1 1 calc R U . . .
H01K H 0.504648 0.758259 0.471093 0.072 Uiso 1 1 calc R U . . .
H01L H 0.604390 0.745073 0.567701 0.072 Uiso 1 1 calc R U . . .
C07 C 0.6851(2) 0.10882(19) 0.87016(18) 0.0534(6) Uani 1 1 d . . . . .
H01M H 0.750334 0.072885 0.891583 0.080 Uiso 1 1 calc R U . . .
H01N H 0.596399 0.059184 0.849126 0.080 Uiso 1 1 calc R U . . .
H01O H 0.692123 0.159474 0.923105 0.080 Uiso 1 1 calc R U . . .
C05 C 0.7036(2) 0.08407(17) 0.70632(17) 0.0509(6) Uani 1 1 d . . . . .
H01P H 0.769445 0.049102 0.729716 0.076 Uiso 1 1 calc R U . . .
H01Q H 0.721476 0.118517 0.653072 0.076 Uiso 1 1 calc R U . . .
H01R H 0.615478 0.033668 0.684355 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3224(2) 0.79687(16) 0.54132(17) 0.0514(6) Uani 1 1 d . . . . .
H01S H 0.364622 0.871316 0.556854 0.077 Uiso 1 1 calc R U . . .
H01T H 0.250127 0.777320 0.569240 0.077 Uiso 1 1 calc R U . . .
H01U H 0.287588 0.776849 0.471710 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0491(2) 0.20208(18) 0.63718(18) 0.0507(6) Uani 1 1 d . . . . .
H01V H -0.037086 0.154879 0.599215 0.076 Uiso 1 1 calc R U . . .
H01W H 0.037968 0.265530 0.663089 0.076 Uiso 1 1 calc R U . . .
H01X H 0.089111 0.169918 0.689923 0.076 Uiso 1 1 calc R U . . .
C16 C 0.0764(2) 0.27962(18) 0.49383(17) 0.0528(6) Uani 1 1 d . . . . .
H01Y H -0.009584 0.232964 0.454760 0.079 Uiso 1 1 calc R U . . .
H01Z H 0.134109 0.297795 0.453696 0.079 Uiso 1 1 calc R U . . .
H016 H 0.064750 0.341965 0.521707 0.079 Uiso 1 1 calc R U . . .
C53 C -0.1624(3) 0.02339(17) 0.2192(2) 0.0548(6) Uani 1 1 d . . . . .
H017 H -0.100933 0.024234 0.282561 0.066 Uiso 1 1 calc R U . . .
H018 H -0.198073 -0.047876 0.184629 0.066 Uiso 1 1 calc R U . . .
C37 C -0.1645(2) 0.34827(18) 0.21692(19) 0.0580(7) Uani 1 1 d . . . . .
H019 H -0.255506 0.315982 0.175971 0.087 Uiso 1 1 calc R U . . .
H020 H -0.164524 0.372696 0.281031 0.087 Uiso 1 1 calc R U . . .
H021 H -0.116137 0.298020 0.221071 0.087 Uiso 1 1 calc R U . . .
C36 C -0.1104(2) 0.3992(2) 0.07213(16) 0.0613(7) Uani 1 1 d . . . . .
H022 H -0.203540 0.367353 0.035640 0.092 Uiso 1 1 calc R U . . .
H023 H -0.063305 0.348370 0.072239 0.092 Uiso 1 1 calc R U . . .
H024 H -0.071779 0.456865 0.042597 0.092 Uiso 1 1 calc R U . . .
C54 C -0.2698(4) 0.0607(2) 0.2305(4) 0.1203(18) Uani 1 1 d . . . . .
H025 H -0.320102 0.015038 0.264715 0.180 Uiso 1 1 calc R U . . .
H026 H -0.328110 0.061960 0.167404 0.180 Uiso 1 1 calc R U . . .
H027 H -0.233054 0.130220 0.267120 0.180 Uiso 1 1 calc R U . . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C04 N01 C03 116.85(14) . . ?
C12 N11 C14 119.00(14) . . ?
C12 N11 C13 119.99(14) . . ?
C14 N11 C13 119.63(14) . . ?
C22 N21 C24 119.88(13) . . ?
C22 N21 C23 119.90(13) . . ?
C24 N21 C23 120.17(13) . . ?
C32 N31 C34 120.63(13) . . ?
C32 N31 C33 119.65(13) . . ?
C34 N31 C33 119.71(12) . . ?
C42 N41 C44 119.01(14) . . ?
C42 N41 C43 119.67(14) . . ?
C44 N41 C43 120.23(13) . . ?
C52 O52 C53 116.60(16) . . ?
O31 C32 N31 122.56(14) . . ?
O31 C32 C31 118.78(14) . . ?
N31 C32 C31 118.66(14) . . ?
N31 C33 C37 109.47(14) . . ?
N31 C33 C35 108.91(14) . . ?
C37 C33 C35 112.64(18) . . ?
N31 C33 C36 111.60(14) . . ?
C37 C33 C36 108.26(19) . . ?
C35 C33 C36 105.95(17) . . ?
N21 C24 C31 112.80(13) . . ?
O41 C42 N41 123.52(16) . . ?
O41 C42 C41 118.97(15) . . ?
N41 C42 C41 117.51(14) . . ?
C32 C31 C24 109.70(13) . . ?
O11 C12 N11 122.40(16) . . ?
O11 C12 C11 119.33(15) . . ?
N11 C12 C11 118.27(14) . . ?
N31 C34 C41 112.29(13) . . ?
O21 C22 N21 122.55(15) . . ?
O21 C22 C21 117.91(14) . . ?
N21 C22 C21 119.51(14) . . ?
C22 C21 C14 110.83(13) . . ?
C34 C41 C42 111.47(13) . . ?
N21 C23 C25 109.73(14) . . ?
N21 C23 C27 109.33(14) . . ?
C25 C23 C27 111.52(16) . . ?
N21 C23 C26 111.05(14) . . ?
C25 C23 C26 108.41(17) . . ?
C27 C23 C26 106.77(16) . . ?
N11 C14 C21 113.78(13) . . ?
C04 C11 C12 111.96(14) . . ?
N41 C43 C47 109.84(14) . . ?
N41 C43 C45 110.63(14) . . ?
C47 C43 C45 108.33(15) . . ?
N41 C43 C46 109.25(14) . . ?
C47 C43 C46 111.03(16) . . ?
C45 C43 C46 107.73(15) . . ?
N01 C03 C06 109.03(15) . . ?
N01 C03 C05 106.31(16) . . ?
C06 C03 C05 109.62(17) . . ?
N01 C03 C07 113.51(16) . . ?
C06 C03 C07 109.38(18) . . ?
C05 C03 C07 108.92(18) . . ?
N11 C13 C17 108.77(16) . . ?
N11 C13 C16 110.37(15) . . ?
C17 C13 C16 108.66(17) . . ?
N11 C13 C15 110.88(15) . . ?
C17 C13 C15 111.24(17) . . ?
C16 C13 C15 106.90(18) . . ?
O51 C52 O52 123.40(18) . . ?
O51 C52 C51 124.30(18) . . ?
O52 C52 C51 112.30(16) . . ?
N41 C44 C51 113.26(14) . . ?
N01 C04 C11 110.78(14) . . ?
C52 C51 C44 109.57(15) . . ?
O52 C53 C54 107.5(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O11 C12 1.231(2) . ?
O21 C22 1.235(2) . ?
O31 C32 1.229(2) . ?
O41 C42 1.222(2) . ?
O51 C52 1.198(2) . ?
N01 C04 1.464(2) . ?
N01 C03 1.478(2) . ?
N11 C12 1.361(2) . ?
N11 C14 1.470(2) . ?
N11 C13 1.514(2) . ?
N21 C22 1.350(2) . ?
N21 C24 1.476(2) . ?
N21 C23 1.512(2) . ?
N31 C32 1.353(2) . ?
N31 C34 1.466(2) . ?
N31 C33 1.507(2) . ?
N41 C42 1.365(2) . ?
N41 C44 1.469(2) . ?
N41 C43 1.506(2) . ?
O52 C52 1.324(2) . ?
O52 C53 1.455(2) . ?
C32 C31 1.522(2) . ?
C33 C37 1.512(3) . ?
C33 C35 1.516(3) . ?
C33 C36 1.526(3) . ?
C24 C31 1.524(2) . ?
C42 C41 1.522(2) . ?
C12 C11 1.528(2) . ?
C34 C41 1.521(2) . ?
C22 C21 1.523(2) . ?
C21 C14 1.533(2) . ?
C23 C25 1.521(3) . ?
C23 C27 1.524(2) . ?
C23 C26 1.524(3) . ?
C11 C04 1.515(2) . ?
C43 C47 1.526(3) . ?
C43 C45 1.527(3) . ?
C43 C46 1.531(3) . ?
C03 C06 1.522(3) . ?
C03 C05 1.525(3) . ?
C03 C07 1.528(3) . ?
C13 C17 1.526(3) . ?
C13 C16 1.527(3) . ?
C13 C15 1.528(3) . ?
C52 C51 1.501(2) . ?
C44 C51 1.539(2) . ?
C53 C54 1.466(4) . ?
