#------------------------------------------------------------------------------
#$Date: 2021-05-26 08:02:04 +0300 (Wed, 26 May 2021) $
#$Revision: 265498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108807
loop_
_publ_author_name
'Konieczny, Krzysztof A.'
'Bakowicz, Julia'
'Paliwoda, Damian'
'Warren, Mark R.'
'Ciesielski, Arkadiusz'
'Cyrański, Michał K.'
'Turowska-Tyrk, Ilona'
_publ_section_title
;
 Structural reasons for the formation of multicomponent products and the
 influence of high pressure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621004492
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_sum            'C31 H39 N O3'
_chemical_formula_weight         473.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2975(5)
_cell_length_b                   13.6726(12)
_cell_length_c                   32.5998(19)
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      19.9400
_cell_measurement_theta_min      1.6110
_cell_volume                     2806.9(4)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 15.9718
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       'ω 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  0.1042
_diffrn_reflns_av_unetI/netI     0.1313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            25077
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         1.615
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.78257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale3 AbsPack (Rigaku OD, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
The absolute configuration was assigned to agree with that of its
precursor (S)-(-)-1-phenylethaneamine at the chiral centre C25.
;
_refine_ls_abs_structure_Flack   0.9(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     571
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2021
_refine_ls_R_factor_gt           0.0772
_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)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                2313
_reflns_number_total             5431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eb5068sup1.cif
_cod_data_source_block           270minUV
_cod_database_code               2108807
_shelx_shelxl_version_number     2014/7
_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   0.986
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
O1 O 1.0391(18) 0.2455(7) 0.6316(3) 0.089(3) Uani 0.721(4) 1 d D U P A 1
O2 O 0.6264(7) 0.6312(3) 0.51689(13) 0.0704(13) Uani 0.721(4) 1 d D U P A 1
O3 O 0.3267(8) 0.6187(4) 0.55118(13) 0.0830(15) Uani 0.721(4) 1 d D U P A 1
C1 C 0.817(3) 0.2771(10) 0.6886(4) 0.059(4) Uani 0.721(4) 1 d D U P A 1
C2 C 0.883(4) 0.3431(13) 0.7188(5) 0.067(4) Uani 0.721(4) 1 d D U P A 1
C3 C 0.821(4) 0.3291(16) 0.7595(5) 0.069(4) Uani 0.721(4) 1 d D U P A 1
H3 H 0.8676 0.3724 0.7795 0.083 Uiso 0.721(4) 1 calc R U P A 1
C4 C 0.692(4) 0.2526(16) 0.7705(4) 0.062(4) Uani 0.721(4) 1 d D U P A 1
C5 C 0.627(5) 0.1879(19) 0.7401(4) 0.070(4) Uani 0.721(4) 1 d D U P A 1
H5 H 0.5410 0.1353 0.7471 0.084 Uiso 0.721(4) 1 calc R U P A 1
C6 C 0.688(4) 0.1999(12) 0.6992(4) 0.062(4) Uani 0.721(4) 1 d D U P A 1
C7 C 0.893(2) 0.2940(9) 0.6457(4) 0.066(4) Uani 0.721(4) 1 d D U P A 1
C8 C 0.785(2) 0.3672(10) 0.6188(4) 0.052(4) Uani 0.721(4) 1 d D U P A 1
C9 C 0.881(2) 0.3932(8) 0.5820(4) 0.060(3) Uani 0.721(4) 1 d D U P A 1
H9 H 1.0043 0.3619 0.5735 0.072 Uiso 0.721(4) 1 calc R U P A 1
C10 C 0.7923(19) 0.4654(8) 0.5583(3) 0.058(3) Uani 0.721(4) 1 d D U P A 1
H10 H 0.8605 0.4842 0.5342 0.070 Uiso 0.721(4) 1 calc R U P A 1
C11 C 0.608(2) 0.5100(10) 0.5689(4) 0.049(3) Uani 0.721(4) 1 d D U P A 1
C12 C 0.503(2) 0.4796(11) 0.6049(4) 0.061(4) Uani 0.721(4) 1 d D U P A 1
H12 H 0.3714 0.5058 0.6119 0.073 Uiso 0.721(4) 1 calc R U P A 1
C13 C 0.598(2) 0.4106(8) 0.6298(4) 0.057(4) Uani 0.721(4) 1 d D U P A 1
H13 H 0.5332 0.3932 0.6544 0.069 Uiso 0.721(4) 1 calc R U P A 1
C14 C 0.5131(13) 0.5941(5) 0.54453(19) 0.0617(18) Uani 0.721(4) 1 d D U P A 1
C15 C 1.020(3) 0.4314(11) 0.7089(7) 0.078(4) Uani 0.721(4) 1 d D U P A 1
H15 H 1.0294 0.4354 0.6789 0.093 Uiso 0.721(4) 1 calc R U P A 1
C16 C 1.245(3) 0.4183(19) 0.7247(7) 0.085(6) Uani 0.721(4) 1 d D U P A 1
H16A H 1.3014 0.3573 0.7149 0.127 Uiso 0.721(4) 1 calc R U P A 1
H16B H 1.3324 0.4711 0.7150 0.127 Uiso 0.721(4) 1 calc R U P A 1
H16C H 1.2442 0.4182 0.7541 0.127 Uiso 0.721(4) 1 calc R U P A 1
C17 C 0.925(3) 0.5269(10) 0.7236(5) 0.099(5) Uani 0.721(4) 1 d D U P A 1
H17A H 1.0180 0.5800 0.7165 0.149 Uiso 0.721(4) 1 calc R U P A 1
H17B H 0.7894 0.5367 0.7108 0.149 Uiso 0.721(4) 1 calc R U P A 1
H17C H 0.9072 0.5247 0.7528 0.149 Uiso 0.721(4) 1 calc R U P A 1
C18 C 0.634(3) 0.2298(16) 0.8151(4) 0.092(5) Uani 0.721(4) 1 d D U P A 1
H18 H 0.6460 0.1585 0.8170 0.111 Uiso 0.721(4) 1 calc R U P A 1
C19 C 0.783(2) 0.2664(13) 0.8464(4) 0.101(5) Uani 0.721(4) 1 d D U P A 1
H19A H 0.9258 0.2508 0.8384 0.152 Uiso 0.721(4) 1 calc R U P A 1
H19B H 0.7684 0.3360 0.8490 0.152 Uiso 0.721(4) 1 calc R U P A 1
H19C H 0.7524 0.2360 0.8723 0.152 Uiso 0.721(4) 1 calc R U P A 1
C20 C 0.405(2) 0.2493(16) 0.8240(4) 0.094(5) Uani 0.721(4) 1 d D U P A 1
H20A H 0.3193 0.2233 0.8022 0.142 Uiso 0.721(4) 1 calc R U P A 1
H20B H 0.3663 0.2186 0.8494 0.142 Uiso 0.721(4) 1 calc R U P A 1
H20C H 0.3823 0.3186 0.8260 0.142 Uiso 0.721(4) 1 calc R U P A 1
C21 C 0.611(2) 0.1297(10) 0.6663(4) 0.076(4) Uani 0.721(4) 1 d D U P A 1
H21 H 0.5920 0.1677 0.6411 0.091 Uiso 0.721(4) 1 calc R U P A 1
C22 C 0.775(2) 0.0522(11) 0.6575(5) 0.097(5) Uani 0.721(4) 1 d D U P A 1
H22A H 0.7223 0.0088 0.6367 0.145 Uiso 0.721(4) 1 calc R U P A 1
H22B H 0.9034 0.0825 0.6482 0.145 Uiso 0.721(4) 1 calc R U P A 1
H22C H 0.8031 0.0157 0.6821 0.145 Uiso 0.721(4) 1 calc R U P A 1
C23 C 0.393(2) 0.0810(10) 0.6764(4) 0.103(5) Uani 0.721(4) 1 d D U P A 1
H23A H 0.2897 0.1308 0.6820 0.154 Uiso 0.721(4) 1 calc R U P A 1
H23B H 0.3474 0.0424 0.6535 0.154 Uiso 0.721(4) 1 calc R U P A 1
H23C H 0.4084 0.0397 0.7001 0.154 Uiso 0.721(4) 1 calc R U P A 1
O1D O 1.090(6) 0.278(3) 0.6392(15) 0.081(11) Uiso 0.201(4) 1 d D U P B 2
O2D O 0.6264(7) 0.6312(3) 0.51689(13) 0.0704(13) Uani 0.201(4) 1 d D U P B 2
O3D O 0.3267(8) 0.6187(4) 0.55118(13) 0.0830(15) Uani 0.201(4) 1 d D U P B 2
C1D C 0.799(9) 0.287(3) 0.6895(11) 0.063(12) Uiso 0.201(4) 1 d D U P B 2
C2D C 0.897(12) 0.344(4) 0.7186(14) 0.063(12) Uiso 0.201(4) 1 d D U P B 2
C3D C 0.852(12) 0.323(5) 0.7599(14) 0.065(12) Uiso 0.201(4) 1 d D U P B 2
H3D H 0.9105 0.3617 0.7805 0.078 Uiso 0.201(4) 1 calc R U P B 2
C4D C 0.718(10) 0.243(5) 0.7706(12) 0.050(11) Uiso 0.201(4) 1 d D U P B 2
C5D C 0.615(15) 0.191(6) 0.7397(12) 0.073(12) Uiso 0.201(4) 1 d D U P B 2
H5D H 0.5177 0.1424 0.7464 0.087 Uiso 0.201(4) 1 calc R U P B 2
C6D C 0.659(11) 0.212(4) 0.6992(12) 0.065(12) Uiso 0.201(4) 1 d D U P B 2
C7D C 0.863(6) 0.277(2) 0.6434(11) 0.071(12) Uiso 0.201(4) 1 d D U P B 2
C8D C 0.767(7) 0.361(3) 0.6182(13) 0.054(11) Uiso 0.201(4) 1 d D U P B 2
C9D C 0.892(7) 0.412(3) 0.5906(13) 0.056(11) Uiso 0.201(4) 1 d D U P B 2
H9D H 1.0326 0.3928 0.5872 0.067 Uiso 0.201(4) 1 calc R U P B 2
C10D C 0.816(6) 0.490(3) 0.5679(12) 0.056(11) Uiso 0.201(4) 1 d D U P B 2
H10D H 0.9054 0.5224 0.5497 0.067 Uiso 0.201(4) 1 calc R U P B 2
C11D C 0.605(7) 0.520(3) 0.5726(13) 0.054(11) Uiso 0.201(4) 1 d D U P B 2
C12D C 0.481(8) 0.468(3) 0.6005(14) 0.063(12) Uiso 0.201(4) 1 d D U P B 2
H12D H 0.3406 0.4863 0.6041 0.075 Uiso 0.201(4) 1 calc R U P B 2
C13D C 0.559(6) 0.390(3) 0.6231(13) 0.044(11) Uiso 0.201(4) 1 d D U P B 2
H13D H 0.4705 0.3568 0.6414 0.053 Uiso 0.201(4) 1 calc R U P B 2
C14D C 0.5131(13) 0.5941(5) 0.54453(19) 0.0617(18) Uani 0.201(4) 1 d D U P B 2
C15D C 1.051(9) 0.425(4) 0.708(2) 0.070(11) Uiso 0.201(4) 1 d D U P B 2
H15D H 1.1014 0.4108 0.6800 0.084 Uiso 0.201(4) 1 calc R U P B 2
C16D C 1.242(12) 0.422(7) 0.735(3) 0.09(2) Uiso 0.201(4) 1 d D U P B 2
H16D H 1.3366 0.4745 0.7273 0.140 Uiso 0.201(4) 1 calc R U P B 2
H16E H 1.1992 0.4306 0.7629 0.140 Uiso 0.201(4) 1 calc R U P B 2
H16F H 1.3134 0.3608 0.7317 0.140 Uiso 0.201(4) 1 calc R U P B 2
C17D C 0.935(12) 0.524(4) 0.706(2) 0.081(18) Uiso 0.201(4) 1 d D U P B 2
H17D H 0.8153 0.5183 0.6877 0.121 Uiso 0.201(4) 1 calc R U P B 2
H17E H 0.8881 0.5418 0.7326 0.121 Uiso 0.201(4) 1 calc R U P B 2
H17F H 1.0309 0.5726 0.6954 0.121 Uiso 0.201(4) 1 calc R U P B 2
C18D C 0.648(8) 0.220(5) 0.8160(12) 0.082(11) Uiso 0.201(4) 1 d D U P B 2
H18D H 0.5815 0.1552 0.8160 0.099 Uiso 0.201(4) 1 calc R U P B 2
C19D C 0.826(8) 0.218(3) 0.8469(15) 0.097(13) Uiso 0.201(4) 1 d D U P B 2
H19D H 0.9295 0.1702 0.8389 0.145 Uiso 0.201(4) 1 calc R U P B 2
H19E H 0.8925 0.2815 0.8480 0.145 Uiso 0.201(4) 1 calc R U P B 2
H19F H 0.7707 0.2022 0.8735 0.145 Uiso 0.201(4) 1 calc R U P B 2
C20D C 0.474(8) 0.296(4) 0.8263(16) 0.122(19) Uiso 0.201(4) 1 d D U P B 2
H20D H 0.3652 0.2934 0.8057 0.184 Uiso 0.201(4) 1 calc R U P B 2
H20E H 0.4134 0.2804 0.8526 0.184 Uiso 0.201(4) 1 calc R U P B 2
H20F H 0.5353 0.3598 0.8271 0.184 Uiso 0.201(4) 1 calc R U P B 2
C21D C 0.585(7) 0.156(3) 0.6603(12) 0.097(12) Uiso 0.201(4) 1 d D U P B 2
H21D H 0.4603 0.1884 0.6486 0.116 Uiso 0.201(4) 1 calc R U P B 2
C22D C 0.779(6) 0.175(2) 0.6334(10) 0.106(13) Uiso 0.201(4) 1 d D U P B 2
H22D H 0.8873 0.1268 0.6386 0.127 Uiso 0.201(4) 1 calc R U P B 2
H22E H 0.7392 0.1719 0.6046 0.127 Uiso 0.201(4) 1 calc R U P B 2
C23D C 0.531(10) 0.051(3) 0.6700(18) 0.15(2) Uiso 0.201(4) 1 d D U P B 2
H23D H 0.4071 0.0484 0.6871 0.224 Uiso 0.201(4) 1 calc R U P B 2
H23E H 0.5045 0.0158 0.6450 0.224 Uiso 0.201(4) 1 calc R U P B 2
H23F H 0.6483 0.0208 0.6842 0.224 Uiso 0.201(4) 1 calc R U P B 2
O1P O 1.115(9) 0.303(5) 0.650(2) 0.083(13) Uiso 0.078(4) 1 d D U P C 3
O2P O 0.6264(7) 0.6312(3) 0.51689(13) 0.0704(13) Uani 0.078(4) 1 d D U P C 3
O3P O 0.3267(8) 0.6187(4) 0.55118(13) 0.0830(15) Uani 0.078(4) 1 d D U P C 3
C1P C 0.803(14) 0.293(5) 0.6970(16) 0.061(13) Uiso 0.078(4) 1 d D U P C 3
C2P C 0.846(17) 0.350(6) 0.7311(16) 0.065(14) Uiso 0.078(4) 1 d D U P C 3
C3P C 0.779(18) 0.321(7) 0.7697(17) 0.064(13) Uiso 0.078(4) 1 d D U P C 3
H3P H 0.8091 0.3590 0.7926 0.077 Uiso 0.078(4) 1 calc R U P C 3
C4P C 0.67(2) 0.235(7) 0.774(2) 0.047(13) Uiso 0.078(4) 1 d D U P C 3
C5P C 0.62(3) 0.176(8) 0.740(2) 0.070(13) Uiso 0.078(4) 1 d D U P C 3
H5P H 0.5476 0.1183 0.7429 0.084 Uiso 0.078(4) 1 calc R U P C 3
C6P C 0.70(2) 0.205(7) 0.702(2) 0.064(13) Uiso 0.078(4) 1 d D U P C 3
C7P C 0.938(8) 0.350(3) 0.6675(12) 0.064(13) Uiso 0.078(4) 1 d D U P C 3
C8P C 0.834(7) 0.413(2) 0.6345(11) 0.045(12) Uiso 0.078(4) 1 d D U P C 3
C9P C 0.943(7) 0.448(3) 0.6006(13) 0.060(13) Uiso 0.078(4) 1 d D U P C 3
H9P H 1.0855 0.4319 0.5974 0.072 Uiso 0.078(4) 1 calc R U P C 3
C10P C 0.842(7) 0.506(3) 0.5713(13) 0.059(13) Uiso 0.078(4) 1 d D U P C 3
H10P H 0.9179 0.5284 0.5487 0.071 Uiso 0.078(4) 1 calc R U P C 3
C11P C 0.629(6) 0.5307(12) 0.5758(9) 0.054(13) Uiso 0.078(4) 1 d D U P C 3
C12P C 0.519(8) 0.497(3) 0.6097(13) 0.059(13) Uiso 0.078(4) 1 d D U P C 3
H12P H 0.3761 0.5127 0.6131 0.071 Uiso 0.078(4) 1 calc R U P C 3
C13P C 0.620(8) 0.439(4) 0.6388(14) 0.044(14) Uiso 0.078(4) 1 d D U P C 3
H13P H 0.5446 0.4164 0.6614 0.053 Uiso 0.078(4) 1 calc R U P C 3
C14P C 0.5131(13) 0.5941(5) 0.54453(19) 0.0617(18) Uani 0.078(4) 1 d D U P C 3
C15P C 0.982(12) 0.421(4) 0.7078(15) 0.075(13) Uiso 0.078(4) 1 d D U P C 3
C16P C 1.217(13) 0.428(11) 0.717(4) 0.09(3) Uiso 0.078(4) 1 d D U P C 3
H16G H 1.2809 0.4769 0.6997 0.128 Uiso 0.078(4) 1 calc R U P C 3
H16H H 1.2368 0.4466 0.7453 0.128 Uiso 0.078(4) 1 calc R U P C 3
H16I H 1.2832 0.3662 0.7121 0.128 Uiso 0.078(4) 1 calc R U P C 3
C17P C 0.88(2) 0.523(4) 0.704(4) 0.09(3) Uiso 0.078(4) 1 d D U P C 3
H17G H 0.9791 0.5645 0.6884 0.129 Uiso 0.078(4) 1 calc R U P C 3
H17H H 0.7515 0.5182 0.6892 0.129 Uiso 0.078(4) 1 calc R U P C 3
H17I H 0.8609 0.5502 0.7303 0.129 Uiso 0.078(4) 1 calc R U P C 3
C18P C 0.568(15) 0.207(7) 0.815(2) 0.088(14) Uiso 0.078(4) 1 d D U P C 3
H18P H 0.5541 0.1360 0.8176 0.106 Uiso 0.078(4) 1 calc R U P C 3
C19P C 0.699(18) 0.248(12) 0.850(3) 0.099(15) Uiso 0.078(4) 1 d D U P C 3
H19G H 0.6344 0.2297 0.8760 0.149 Uiso 0.078(4) 1 calc R U P C 3
H19H H 0.8400 0.2214 0.8491 0.149 Uiso 0.078(4) 1 calc R U P C 3
H19I H 0.7050 0.3177 0.8484 0.149 Uiso 0.078(4) 1 calc R U P C 3
C20P C 0.349(15) 0.255(14) 0.813(4) 0.08(2) Uiso 0.078(4) 1 d D U P C 3
H20G H 0.2731 0.2415 0.8379 0.113 Uiso 0.078(4) 1 calc R U P C 3
H20H H 0.3652 0.3240 0.8096 0.113 Uiso 0.078(4) 1 calc R U P C 3
H20I H 0.2724 0.2283 0.7901 0.113 Uiso 0.078(4) 1 calc R U P C 3
C21P C 0.679(15) 0.140(6) 0.664(2) 0.083(14) Uiso 0.078(4) 1 d D U P C 3
H21P H 0.6948 0.1837 0.6405 0.100 Uiso 0.078(4) 1 calc R U P C 3
C22P C 0.863(17) 0.068(11) 0.661(5) 0.10(3) Uiso 0.078(4) 1 d D U P C 3
H22F H 0.8462 0.0286 0.6371 0.147 Uiso 0.078(4) 1 calc R U P C 3
H22G H 0.9940 0.1035 0.6597 0.147 Uiso 0.078(4) 1 calc R U P C 3
H22H H 0.8634 0.0270 0.6851 0.147 Uiso 0.078(4) 1 calc R U P C 3
C23P C 0.463(15) 0.093(9) 0.659(4) 0.11(3) Uiso 0.078(4) 1 d D U P C 3
H23G H 0.4627 0.0526 0.6351 0.168 Uiso 0.078(4) 1 calc R U P C 3
H23H H 0.4339 0.0529 0.6829 0.168 Uiso 0.078(4) 1 calc R U P C 3
H23I H 0.3568 0.1425 0.6569 0.168 Uiso 0.078(4) 1 calc R U P C 3
N1 N 0.0407(8) 0.6681(3) 0.49166(13) 0.0588(14) Uani 1 1 d . . . . .
H1A H 0.1439 0.6476 0.5082 0.071 Uiso 1 1 calc R U . . .
H1B H -0.0844 0.6499 0.5018 0.071 Uiso 1 1 calc R U . . .
H1C H 0.0453 0.7330 0.4897 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2820(12) 0.6581(5) 0.4326(2) 0.090(2) Uani 1 1 d . . . . .
H24A H 0.3940 0.6412 0.4513 0.135 Uiso 1 1 calc R U . . .
H24B H 0.2790 0.7277 0.4289 0.135 Uiso 1 1 calc R U . . .
H24C H 0.3067 0.6268 0.4067 0.135 Uiso 1 1 calc R U . . .
C25 C 0.0698(11) 0.6239(5) 0.45005(18) 0.0667(19) Uani 1 1 d . . . . .
H25 H -0.0428 0.6494 0.4323 0.080 Uiso 1 1 calc R U . . .
C26 C 0.0434(13) 0.5159(6) 0.45254(19) 0.068(2) Uani 1 1 d . . . . .
C27 C -0.1423(15) 0.4729(7) 0.4402(2) 0.092(3) Uani 1 1 d . . . . .
H27 H -0.2530 0.5122 0.4310 0.111 Uiso 1 1 calc R U . . .
C28 C -0.170(2) 0.3712(9) 0.4409(3) 0.125(4) Uani 1 1 d . . . . .
H28 H -0.2967 0.3430 0.4322 0.150 Uiso 1 1 calc R U . . .
C29 C -0.008(3) 0.3147(9) 0.4547(4) 0.147(6) Uani 1 1 d . . . . .
H29 H -0.0244 0.2471 0.4551 0.176 Uiso 1 1 calc R U . . .
C30 C 0.176(2) 0.3542(8) 0.4678(3) 0.133(4) Uani 1 1 d . . . . .
H30 H 0.2837 0.3140 0.4775 0.160 Uiso 1 1 calc R U . . .
C31 C 0.2042(15) 0.4560(6) 0.4668(2) 0.095(3) Uani 1 1 d . . . . .
H31 H 0.3314 0.4832 0.4757 0.114 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
C6 C1 C2 119.6(10) . . ?
C6 C1 C7 122.7(10) . . ?
C2 C1 C7 117.6(11) . . ?
C1 C2 C3 119.7(11) . . ?
C1 C2 C15 122.2(12) . . ?
C3 C2 C15 118.1(12) . . ?
C4 C3 C2 121.3(11) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.3(11) . . ?
C3 C4 C18 123.0(13) . . ?
C5 C4 C18 118.4(12) . . ?
C4 C5 C6 121.6(11) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.5(11) . . ?
C1 C6 C21 119.8(10) . . ?
C5 C6 C21 120.7(11) . . ?
O1 C7 C8 119.1(10) . . ?
O1 C7 C1 120.4(10) . . ?
C8 C7 C1 120.4(11) . . ?
C13 C8 C9 119.3(9) . . ?
C13 C8 C7 122.1(10) . . ?
C9 C8 C7 118.6(10) . . ?
C10 C9 C8 119.6(10) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 121.8(9) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 118.9(9) . . ?
C10 C11 C14 122.9(9) . . ?
C12 C11 C14 118.1(10) . . ?
C13 C12 C11 119.1(11) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C8 C13 C12 121.1(10) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
O3 C14 O2 123.6(6) . . ?
O3 C14 C11 119.1(8) . . ?
O2 C14 C11 117.1(8) . . ?
C17 C15 C2 113.1(13) . . ?
C17 C15 C16 111.3(13) . . ?
C2 C15 C16 111.4(12) . . ?
C17 C15 H15 106.9 . . ?
C2 C15 H15 106.9 . . ?
C16 C15 H15 106.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 114.9(12) . . ?
C19 C18 C4 115.7(13) . . ?
C20 C18 C4 112.3(12) . . ?
C19 C18 H18 104.0 . . ?
C20 C18 H18 104.0 . . ?
C4 C18 H18 104.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C6 111.0(12) . . ?
C22 C21 C23 110.0(10) . . ?
C6 C21 C23 113.8(10) . . ?
C22 C21 H21 107.3 . . ?
C6 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2D C1D C6D 123(3) . . ?
C2D C1D C7D 127(3) . . ?
C6D C1D C7D 109(2) . . ?
C1D C2D C3D 117(3) . . ?
C1D C2D C15D 123(3) . . ?
C3D C2D C15D 120(3) . . ?
C2D C3D C4D 121(3) . . ?
C2D C3D H3D 119.6 . . ?
C4D C3D H3D 119.6 . . ?
C5D C4D C3D 119(3) . . ?
C5D C4D C18D 116(3) . . ?
C3D C4D C18D 123(3) . . ?
C6D C5D C4D 120(3) . . ?
C6D C5D H5D 120.2 . . ?
C4D C5D H5D 120.2 . . ?
C5D C6D C1D 120(3) . . ?
C5D C6D C21D 128(3) . . ?
C1D C6D C21D 112(2) . . ?
O1D C7D C22D 109(3) . . ?
O1D C7D C8D 110(3) . . ?
C22D C7D C8D 115(3) . . ?
O1D C7D C1D 110(3) . . ?
C22D C7D C1D 101(2) . . ?
C8D C7D C1D 110(3) . . ?
C13D C8D C9D 118(2) . . ?
C13D C8D C7D 122(3) . . ?
C9D C8D C7D 120(3) . . ?
C10D C9D C8D 123(3) . . ?
C10D C9D H9D 118.7 . . ?
C8D C9D H9D 118.7 . . ?
C9D C10D C11D 120(3) . . ?
C9D C10D H10D 120.2 . . ?
C11D C10D H10D 120.2 . . ?
C12D C11D C10D 117(2) . . ?
C12D C11D C14D 122(3) . . ?
C10D C11D C14D 120(3) . . ?
C13D C12D C11D 123(3) . . ?
C13D C12D H12D 118.5 . . ?
C11D C12D H12D 118.5 . . ?
C8D C13D C12D 120(3) . . ?
C8D C13D H13D 120.2 . . ?
C12D C13D H13D 120.2 . . ?
O3D C14D O2D 123.6(6) . . ?
O3D C14D C11D 116.6(17) . . ?
O2D C14D C11D 119.8(17) . . ?
C16D C15D C2D 111(4) . . ?
C16D C15D C17D 115(4) . . ?
C2D C15D C17D 111(4) . . ?
C16D C15D H15D 106.4 . . ?
C2D C15D H15D 106.4 . . ?
C17D C15D H15D 106.4 . . ?
C15D C16D H16D 109.5 . . ?
C15D C16D H16E 109.5 . . ?
H16D C16D H16E 109.5 . . ?
C15D C16D H16F 109.5 . . ?
H16D C16D H16F 109.5 . . ?
H16E C16D H16F 109.5 . . ?
C15D C17D H17D 109.5 . . ?
C15D C17D H17E 109.5 . . ?
H17D C17D H17E 109.5 . . ?
C15D C17D H17F 109.5 . . ?
H17D C17D H17F 109.5 . . ?
H17E C17D H17F 109.5 . . ?
C19D C18D C20D 113(3) . . ?
C19D C18D C4D 115(3) . . ?
C20D C18D C4D 106(3) . . ?
C19D C18D H18D 107.6 . . ?
C20D C18D H18D 107.6 . . ?
C4D C18D H18D 107.6 . . ?
C18D C19D H19D 109.5 . . ?
C18D C19D H19E 109.5 . . ?
H19D C19D H19E 109.5 . . ?
C18D C19D H19F 109.5 . . ?
H19D C19D H19F 109.5 . . ?
H19E C19D H19F 109.5 . . ?
C18D C20D H20D 109.5 . . ?
C18D C20D H20E 109.5 . . ?
H20D C20D H20E 109.5 . . ?
C18D C20D H20F 109.5 . . ?
H20D C20D H20F 109.5 . . ?
H20E C20D H20F 109.5 . . ?
C23D C21D C22D 118(4) . . ?
C23D C21D C6D 111(3) . . ?
C22D C21D C6D 98(2) . . ?
C23D C21D H21D 109.6 . . ?
C22D C21D H21D 109.6 . . ?
C6D C21D H21D 109.6 . . ?
C7D C22D C21D 108(2) . . ?
C7D C22D H22D 110.0 . . ?
C21D C22D H22D 110.0 . . ?
C7D C22D H22E 110.0 . . ?
C21D C22D H22E 110.0 . . ?
H22D C22D H22E 108.4 . . ?
C21D C23D H23D 109.5 . . ?
C21D C23D H23E 109.5 . . ?
H23D C23D H23E 109.5 . . ?
C21D C23D H23F 109.5 . . ?
H23D C23D H23F 109.5 . . ?
H23E C23D H23F 109.5 . . ?
C2P C1P C6P 120(3) . . ?
C2P C1P C7P 96(2) . . ?
C6P C1P C7P 143(3) . . ?
C1P C2P C3P 120(3) . . ?
C1P C2P C15P 94(2) . . ?
C3P C2P C15P 145(4) . . ?
C4P C3P C2P 120(3) . . ?
C4P C3P H3P 120.1 . . ?
C2P C3P H3P 120.1 . . ?
C3P C4P C5P 120(3) . . ?
C3P C4P C18P 121(3) . . ?
C5P C4P C18P 119(3) . . ?
C6P C5P C4P 120(3) . . ?
C6P C5P H5P 120.0 . . ?
C4P C5P H5P 120.0 . . ?
C5P C6P C1P 120(3) . . ?
C5P C6P C21P 123(3) . . ?
C1P C6P C21P 117(3) . . ?
O1P C7P C1P 118(3) . . ?
O1P C7P C8P 109(3) . . ?
C1P C7P C8P 120(3) . . ?
O1P C7P C15P 117(3) . . ?
C1P C7P C15P 84(2) . . ?
C8P C7P C15P 107(2) . . ?
C9P C8P C13P 118(3) . . ?
C9P C8P C7P 123(3) . . ?
C13P C8P C7P 119(3) . . ?
C8P C9P C10P 121(3) . . ?
C8P C9P H9P 119.5 . . ?
C10P C9P H9P 119.5 . . ?
C11P C10P C9P 120(3) . . ?
C11P C10P H10P 119.8 . . ?
C9P C10P H10P 119.8 . . ?
C10P C11P C12P 119(3) . . ?
C10P C11P C14P 122(3) . . ?
C12P C11P C14P 119(3) . . ?
C11P C12P C13P 120(3) . . ?
C11P C12P H12P 119.9 . . ?
C13P C12P H12P 119.9 . . ?
C12P C13P C8P 121(3) . . ?
C12P C13P H13P 119.4 . . ?
C8P C13P H13P 119.4 . . ?
O3P C14P O2P 123.6(6) . . ?
O3P C14P C11P 119.5(18) . . ?
O2P C14P C11P 115.8(18) . . ?
C2P C15P C16P 120(4) . . ?
C2P C15P C17P 114(4) . . ?
C16P C15P C17P 111(3) . . ?
C2P C15P C7P 86(2) . . ?
C16P C15P C7P 111(4) . . ?
C17P C15P C7P 114(4) . . ?
C15P C16P H16G 109.5 . . ?
C15P C16P H16H 109.5 . . ?
H16G C16P H16H 109.5 . . ?
C15P C16P H16I 109.5 . . ?
H16G C16P H16I 109.5 . . ?
H16H C16P H16I 109.5 . . ?
C15P C17P H17G 109.5 . . ?
C15P C17P H17H 109.5 . . ?
H17G C17P H17H 109.5 . . ?
C15P C17P H17I 109.5 . . ?
H17G C17P H17I 109.5 . . ?
H17H C17P H17I 109.5 . . ?
C4P C18P C20P 103(4) . . ?
C4P C18P C19P 111(4) . . ?
C20P C18P C19P 112(4) . . ?
C4P C18P H18P 110.4 . . ?
C20P C18P H18P 110.4 . . ?
C19P C18P H18P 110.4 . . ?
C18P C19P H19G 109.5 . . ?
C18P C19P H19H 109.5 . . ?
H19G C19P H19H 109.5 . . ?
C18P C19P H19I 109.5 . . ?
H19G C19P H19I 109.5 . . ?
H19H C19P H19I 109.5 . . ?
C18P C20P H20G 109.5 . . ?
C18P C20P H20H 109.5 . . ?
H20G C20P H20H 109.5 . . ?
C18P C20P H20I 109.5 . . ?
H20G C20P H20I 109.5 . . ?
H20H C20P H20I 109.5 . . ?
C6P C21P C23P 113(4) . . ?
C6P C21P C22P 112(4) . . ?
C23P C21P C22P 114(4) . . ?
C6P C21P H21P 105.7 . . ?
C23P C21P H21P 105.7 . . ?
C22P C21P H21P 105.7 . . ?
C21P C22P H22F 109.5 . . ?
C21P C22P H22G 109.5 . . ?
H22F C22P H22G 109.5 . . ?
C21P C22P H22H 109.5 . . ?
H22F C22P H22H 109.5 . . ?
H22G C22P H22H 109.5 . . ?
C21P C23P H23G 109.5 . . ?
C21P C23P H23H 109.5 . . ?
H23G C23P H23H 109.5 . . ?
C21P C23P H23I 109.5 . . ?
H23G C23P H23I 109.5 . . ?
H23H C23P H23I 109.5 . . ?
C25 N1 H1A 109.5 . . ?
C25 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C25 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N1 109.7(5) . . ?
C26 C25 C24 114.9(6) . . ?
N1 C25 C24 108.8(5) . . ?
C26 C25 H25 107.7 . . ?
N1 C25 H25 107.7 . . ?
C24 C25 H25 107.7 . . ?
C27 C26 C31 118.1(7) . . ?
C27 C26 C25 120.3(8) . . ?
C31 C26 C25 121.6(7) . . ?
C26 C27 C28 121.8(10) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 118.5(12) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 121.6(13) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.0(12) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.1(10) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
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
O1 C7 1.223(12) . ?
O2 C14 1.256(7) . ?
O3 C14 1.241(8) . ?
C1 C6 1.376(12) . ?
C1 C2 1.397(12) . ?
C1 C7 1.497(12) . ?
C2 C3 1.398(13) . ?
C2 C15 1.518(13) . ?
C3 C4 1.369(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(14) . ?
C4 C18 1.534(13) . ?
C5 C6 1.396(12) . ?
C5 H5 0.9300 . ?
C6 C21 1.519(12) . ?
C7 C8 1.494(11) . ?
C8 C13 1.367(12) . ?
C8 C9 1.391(11) . ?
C9 C10 1.372(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.355(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(11) . ?
C11 C14 1.520(10) . ?
C12 C13 1.380(11) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C17 1.516(15) . ?
C15 C16 1.518(14) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.476(15) . ?
C18 C20 1.492(15) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.507(14) . ?
C21 C23 1.560(14) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O1D C7D 1.44(2) . ?
O2D C14D 1.256(7) . ?
O3D C14D 1.241(8) . ?
C1D C2D 1.37(2) . ?
C1D C6D 1.39(2) . ?
C1D C7D 1.56(2) . ?
C2D C3D 1.41(2) . ?
C2D C15D 1.51(2) . ?
C3D C4D 1.42(2) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.40(2) . ?
C4D C18D 1.58(2) . ?
C5D C6D 1.38(2) . ?
C5D H5D 0.9300 . ?
C6D C21D 1.55(2) . ?
C7D C22D 1.52(2) . ?
C7D C8D 1.53(2) . ?
C8D C13D 1.38(2) . ?
C8D C9D 1.38(2) . ?
C9D C10D 1.38(2) . ?
C9D H9D 0.9300 . ?
C10D C11D 1.40(2) . ?
C10D H10D 0.9300 . ?
C11D C12D 1.39(2) . ?
C11D C14D 1.48(2) . ?
C12D C13D 1.39(2) . ?
C12D H12D 0.9300 . ?
C13D H13D 0.9300 . ?
C15D C16D 1.49(3) . ?
C15D C17D 1.54(3) . ?
C15D H15D 0.9800 . ?
C16D H16D 0.9600 . ?
C16D H16E 0.9600 . ?
C16D H16F 0.9600 . ?
C17D H17D 0.9600 . ?
C17D H17E 0.9600 . ?
C17D H17F 0.9600 . ?
C18D C19D 1.51(3) . ?
C18D C20D 1.54(3) . ?
C18D H18D 0.9800 . ?
C19D H19D 0.9600 . ?
C19D H19E 0.9600 . ?
C19D H19F 0.9600 . ?
C20D H20D 0.9600 . ?
C20D H20E 0.9600 . ?
C20D H20F 0.9600 . ?
C21D C23D 1.51(3) . ?
C21D C22D 1.53(3) . ?
C21D H21D 0.9800 . ?
C22D H22D 0.9700 . ?
C22D H22E 0.9700 . ?
C23D H23D 0.9600 . ?
C23D H23E 0.9600 . ?
C23D H23F 0.9600 . ?
O1P C7P 1.40(2) . ?
O2P C14P 1.256(7) . ?
O3P C14P 1.241(8) . ?
C1P C2P 1.39(3) . ?
C1P C6P 1.39(2) . ?
C1P C7P 1.50(2) . ?
C2P C3P 1.39(2) . ?
C2P C15P 1.50(2) . ?
C3P C4P 1.38(3) . ?
C3P H3P 0.9300 . ?
C4P C5P 1.40(3) . ?
C4P C18P 1.52(3) . ?
C5P C6P 1.39(3) . ?
C5P H5P 0.9300 . ?
C6P C21P 1.51(3) . ?
C7P C8P 1.53(2) . ?
C7P C15P 1.66(2) . ?
C8P C9P 1.38(2) . ?
C8P C13P 1.39(3) . ?
C9P C10P 1.40(2) . ?
C9P H9P 0.9300 . ?
C10P C11P 1.39(3) . ?
C10P H10P 0.9300 . ?
C11P C12P 1.39(3) . ?
C11P C14P 1.52(2) . ?
C12P C13P 1.39(3) . ?
C12P H12P 0.9300 . ?
C13P H13P 0.9300 . ?
C15P C16P 1.51(3) . ?
C15P C17P 1.53(3) . ?
C16P H16G 0.9600 . ?
C16P H16H 0.9600 . ?
C16P H16I 0.9600 . ?
C17P H17G 0.9600 . ?
C17P H17H 0.9600 . ?
C17P H17I 0.9600 . ?
C18P C20P 1.52(3) . ?
C18P C19P 1.52(3) . ?
C18P H18P 0.9800 . ?
C19P H19G 0.9600 . ?
C19P H19H 0.9600 . ?
C19P H19I 0.9600 . ?
C20P H20G 0.9600 . ?
C20P H20H 0.9600 . ?
C20P H20I 0.9600 . ?
C21P C23P 1.51(3) . ?
C21P C22P 1.52(3) . ?
C21P H21P 0.9800 . ?
C22P H22F 0.9600 . ?
C22P H22G 0.9600 . ?
C22P H22H 0.9600 . ?
C23P H23G 0.9600 . ?
C23P H23H 0.9600 . ?
C23P H23I 0.9600 . ?
N1 C25 1.496(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C24 C25 1.525(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.489(9) . ?
C25 H25 0.9800 . ?
C26 C27 1.370(10) . ?
C26 C31 1.382(10) . ?
C27 C28 1.402(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.355(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.347(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.404(11) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

_cod_database_fobs_code 2108807
