#------------------------------------------------------------------------------
#$Date: 2021-05-26 08:02:04 +0300 (Wed, 26 May 2021) $
#$Revision: 265498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108819.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_2108819
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     isomor
_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                   6.2884(3)
_cell_length_b                   13.7572(5)
_cell_length_c                   32.7030(13)
_cell_measurement_reflns_used    6751
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      23.0550
_cell_measurement_theta_min      1.8820
_cell_volume                     2829.2(2)
_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 0.988
_diffrn_measured_fraction_theta_max 0.986
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            25524
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.606
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.99543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale3 AbsPack (Rigaku OD, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.027
_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   2.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5496
_refine_ls_number_restraints     560
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0539
_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)+(0.0463P)²+0.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4027
_reflns_number_total             5496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eb5068sup1.cif
_cod_data_source_block           44hUV_01MPa
_cod_database_code               2108819
_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   0.972
_shelx_estimated_absorpt_t_max   0.990
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 1.0340(11) 0.2438(4) 0.63069(18) 0.0815(18) Uani 0.740(4) 1 d D U P A 1
O2 O 0.6228(3) 0.63113(15) 0.51713(7) 0.0599(6) Uani 0.740(4) 1 d D U P A 1
O3 O 0.3222(4) 0.61925(18) 0.55187(7) 0.0703(7) Uani 0.740(4) 1 d D U P A 1
C1 C 0.8160(18) 0.2758(7) 0.6882(2) 0.043(2) Uani 0.740(4) 1 d D U P A 1
C2 C 0.886(2) 0.3407(9) 0.7181(3) 0.049(3) Uani 0.740(4) 1 d D U P A 1
C3 C 0.826(3) 0.3252(12) 0.7589(4) 0.053(3) Uani 0.740(4) 1 d D U P A 1
H3 H 0.8760 0.3676 0.7788 0.064 Uiso 0.740(4) 1 calc R U P A 1
C4 C 0.696(3) 0.2500(12) 0.7704(3) 0.054(3) Uani 0.740(4) 1 d D U P A 1
C5 C 0.624(3) 0.1886(11) 0.7396(3) 0.053(3) Uani 0.740(4) 1 d D U P A 1
H5 H 0.5316 0.1387 0.7466 0.064 Uiso 0.740(4) 1 calc R U P A 1
C6 C 0.684(3) 0.1976(9) 0.6984(3) 0.048(3) Uani 0.740(4) 1 d D U P A 1
C7 C 0.8893(13) 0.2920(5) 0.6447(2) 0.0490(18) Uani 0.740(4) 1 d D U P A 1
C8 C 0.7790(12) 0.3667(5) 0.6195(2) 0.042(2) Uani 0.740(4) 1 d D U P A 1
C9 C 0.8710(12) 0.3944(6) 0.5826(2) 0.053(2) Uani 0.740(4) 1 d D U P A 1
H9 H 0.9944 0.3631 0.5741 0.064 Uiso 0.740(4) 1 calc R U P A 1
C10 C 0.7867(13) 0.4661(5) 0.5582(3) 0.0510(19) Uani 0.740(4) 1 d D U P A 1
H10 H 0.8548 0.4842 0.5342 0.061 Uiso 0.740(4) 1 calc R U P A 1
C11 C 0.6017(14) 0.5105(6) 0.5698(3) 0.042(3) Uani 0.740(4) 1 d D U P A 1
C12 C 0.4974(13) 0.4797(6) 0.6050(2) 0.052(2) Uani 0.740(4) 1 d D U P A 1
H12 H 0.3671 0.5067 0.6122 0.063 Uiso 0.740(4) 1 calc R U P A 1
C13 C 0.5885(9) 0.4085(5) 0.62934(19) 0.0476(17) Uani 0.740(4) 1 d D U P A 1
H13 H 0.5185 0.3887 0.6530 0.057 Uiso 0.740(4) 1 calc R U P A 1
C14 C 0.5081(5) 0.5932(2) 0.54472(9) 0.0488(7) Uani 0.740(4) 1 d D U P A 1
C15 C 1.0251(19) 0.4284(8) 0.7076(5) 0.060(3) Uani 0.740(4) 1 d D U P A 1
H15 H 1.0372 0.4318 0.6778 0.072 Uiso 0.740(4) 1 calc R U P A 1
C16 C 1.2494(15) 0.4172(8) 0.7252(3) 0.066(2) Uani 0.740(4) 1 d D U P A 1
H16A H 1.3329 0.4731 0.7181 0.099 Uiso 0.740(4) 1 calc R U P A 1
H16B H 1.2415 0.4114 0.7544 0.099 Uiso 0.740(4) 1 calc R U P A 1
H16C H 1.3146 0.3599 0.7140 0.099 Uiso 0.740(4) 1 calc R U P A 1
C17 C 0.9222(17) 0.5240(6) 0.7226(4) 0.086(3) Uani 0.740(4) 1 d D U P A 1
H17A H 1.0125 0.5778 0.7156 0.129 Uiso 0.740(4) 1 calc R U P A 1
H17B H 0.7861 0.5322 0.7098 0.129 Uiso 0.740(4) 1 calc R U P A 1
H17C H 0.9042 0.5215 0.7517 0.129 Uiso 0.740(4) 1 calc R U P A 1
C18 C 0.6363(17) 0.2290(10) 0.8147(3) 0.069(2) Uani 0.740(4) 1 d D U P A 1
H18 H 0.6471 0.1581 0.8168 0.083 Uiso 0.740(4) 1 calc R U P A 1
C19 C 0.7875(13) 0.2648(10) 0.8466(2) 0.092(3) Uani 0.740(4) 1 d D U P A 1
H19A H 0.9305 0.2493 0.8387 0.137 Uiso 0.740(4) 1 calc R U P A 1
H19B H 0.7733 0.3340 0.8494 0.137 Uiso 0.740(4) 1 calc R U P A 1
H19C H 0.7556 0.2343 0.8723 0.137 Uiso 0.740(4) 1 calc R U P A 1
C20 C 0.4076(10) 0.2489(8) 0.8235(2) 0.085(2) Uani 0.740(4) 1 d D U P A 1
H20A H 0.3216 0.2238 0.8017 0.128 Uiso 0.740(4) 1 calc R U P A 1
H20B H 0.3682 0.2180 0.8487 0.128 Uiso 0.740(4) 1 calc R U P A 1
H20C H 0.3859 0.3178 0.8258 0.128 Uiso 0.740(4) 1 calc R U P A 1
C21 C 0.6113(17) 0.1268(7) 0.6657(2) 0.065(3) Uani 0.740(4) 1 d D U P A 1
H21 H 0.5914 0.1643 0.6405 0.078 Uiso 0.740(4) 1 calc R U P A 1
C22 C 0.7803(13) 0.0504(5) 0.6569(2) 0.083(2) Uani 0.740(4) 1 d D U P A 1
H22A H 0.7299 0.0068 0.6362 0.124 Uiso 0.740(4) 1 calc R U P A 1
H22B H 0.9079 0.0817 0.6477 0.124 Uiso 0.740(4) 1 calc R U P A 1
H22C H 0.8098 0.0145 0.6815 0.124 Uiso 0.740(4) 1 calc R U P A 1
C23 C 0.3986(11) 0.0784(5) 0.6755(2) 0.077(2) Uani 0.740(4) 1 d D U P A 1
H23A H 0.3610 0.0347 0.6538 0.115 Uiso 0.740(4) 1 calc R U P A 1
H23B H 0.4107 0.0429 0.7006 0.115 Uiso 0.740(4) 1 calc R U P A 1
H23C H 0.2906 0.1273 0.6782 0.115 Uiso 0.740(4) 1 calc R U P A 1
O1D O 1.088(4) 0.2710(19) 0.6371(9) 0.055(6) Uiso 0.184(4) 1 d D U P B 2
O2D O 0.6228(3) 0.63113(15) 0.51713(7) 0.0599(6) Uani 0.184(4) 1 d D U P B 2
O3D O 0.3222(4) 0.61925(18) 0.55187(7) 0.0703(7) Uani 0.184(4) 1 d D U P B 2
C1D C 0.810(8) 0.286(3) 0.6888(9) 0.049(11) Uiso 0.184(4) 1 d D U P B 2
C2D C 0.892(10) 0.346(4) 0.7188(12) 0.047(11) Uiso 0.184(4) 1 d D U P B 2
C3D C 0.843(10) 0.323(4) 0.7599(13) 0.047(11) Uiso 0.184(4) 1 d D U P B 2
H3D H 0.8933 0.3640 0.7805 0.056 Uiso 0.184(4) 1 calc R U P B 2
C4D C 0.720(8) 0.241(4) 0.7708(10) 0.032(8) Uiso 0.184(4) 1 d D U P B 2
C5D C 0.647(11) 0.181(4) 0.7398(10) 0.043(9) Uiso 0.184(4) 1 d D U P B 2
H5D H 0.5794 0.1224 0.7460 0.052 Uiso 0.184(4) 1 calc R U P B 2
C6D C 0.677(11) 0.208(4) 0.6995(10) 0.051(11) Uiso 0.184(4) 1 d D U P B 2
C7D C 0.862(5) 0.277(2) 0.6423(9) 0.063(10) Uiso 0.184(4) 1 d D U P B 2
C8D C 0.787(4) 0.3581(19) 0.6138(9) 0.034(8) Uiso 0.184(4) 1 d D U P B 2
C9D C 0.919(4) 0.4048(18) 0.5854(8) 0.026(6) Uiso 0.184(4) 1 d D U P B 2
H9D H 1.0601 0.3866 0.5813 0.031 Uiso 0.184(4) 1 calc R U P B 2
C10D C 0.822(4) 0.482(2) 0.5637(10) 0.032(7) Uiso 0.184(4) 1 d D U P B 2
H10D H 0.9051 0.5142 0.5446 0.039 Uiso 0.184(4) 1 calc R U P B 2
C11D C 0.610(5) 0.513(2) 0.5684(10) 0.043(11) Uiso 0.184(4) 1 d D U P B 2
C12D C 0.491(5) 0.4623(19) 0.5972(8) 0.046(9) Uiso 0.184(4) 1 d D U P B 2
H12D H 0.3503 0.4797 0.6017 0.055 Uiso 0.184(4) 1 calc R U P B 2
C13D C 0.579(4) 0.3865(18) 0.6194(8) 0.048(8) Uiso 0.184(4) 1 d D U P B 2
H13D H 0.4952 0.3540 0.6385 0.058 Uiso 0.184(4) 1 calc R U P B 2
C14D C 0.5081(5) 0.5932(2) 0.54472(9) 0.0488(7) Uani 0.184(4) 1 d D U P B 2
C15D C 1.047(7) 0.427(3) 0.7099(17) 0.049(10) Uiso 0.184(4) 1 d D U P B 2
H15D H 1.0955 0.4155 0.6819 0.059 Uiso 0.184(4) 1 calc R U P B 2
C16D C 1.243(7) 0.421(4) 0.7359(13) 0.063(9) Uiso 0.184(4) 1 d D U P B 2
H16D H 1.3357 0.4743 0.7290 0.094 Uiso 0.184(4) 1 calc R U P B 2
H16E H 1.2038 0.4258 0.7642 0.094 Uiso 0.184(4) 1 calc R U P B 2
H16F H 1.3144 0.3609 0.7310 0.094 Uiso 0.184(4) 1 calc R U P B 2
C17D C 0.937(9) 0.527(3) 0.7094(17) 0.080(13) Uiso 0.184(4) 1 d D U P B 2
H17D H 0.8134 0.5240 0.6922 0.120 Uiso 0.184(4) 1 calc R U P B 2
H17E H 0.8951 0.5441 0.7367 0.120 Uiso 0.184(4) 1 calc R U P B 2
H17F H 1.0338 0.5747 0.6990 0.120 Uiso 0.184(4) 1 calc R U P B 2
C18D C 0.644(6) 0.214(3) 0.8152(11) 0.055(6) Uiso 0.184(4) 1 d D U P B 2
H18D H 0.5911 0.1469 0.8155 0.066 Uiso 0.184(4) 1 calc R U P B 2
C19D C 0.825(6) 0.224(3) 0.8457(11) 0.097(11) Uiso 0.184(4) 1 d D U P B 2
H19D H 0.9382 0.1809 0.8384 0.145 Uiso 0.184(4) 1 calc R U P B 2
H19E H 0.8760 0.2899 0.8455 0.145 Uiso 0.184(4) 1 calc R U P B 2
H19F H 0.7741 0.2084 0.8726 0.145 Uiso 0.184(4) 1 calc R U P B 2
C20D C 0.465(5) 0.284(3) 0.8277(11) 0.104(10) Uiso 0.184(4) 1 d D U P B 2
H20D H 0.3493 0.2787 0.8087 0.157 Uiso 0.184(4) 1 calc R U P B 2
H20E H 0.4161 0.2681 0.8547 0.157 Uiso 0.184(4) 1 calc R U P B 2
H20F H 0.5180 0.3496 0.8275 0.157 Uiso 0.184(4) 1 calc R U P B 2
C21D C 0.602(6) 0.148(2) 0.6624(9) 0.068(10) Uiso 0.184(4) 1 d D U P B 2
H21D H 0.4717 0.1790 0.6526 0.082 Uiso 0.184(4) 1 calc R U P B 2
C22D C 0.777(3) 0.1761(14) 0.6325(6) 0.080(6) Uiso 0.184(4) 1 d D . P B 2
H22D H 0.7205 0.1753 0.6049 0.096 Uiso 0.184(4) 1 calc R U P B 2
H22E H 0.8914 0.1292 0.6340 0.096 Uiso 0.184(4) 1 calc R U P B 2
C23D C 0.547(7) 0.0450(19) 0.6712(9) 0.109(10) Uiso 0.184(4) 1 d D . P B 2
H23D H 0.4332 0.0428 0.6908 0.164 Uiso 0.184(4) 1 calc R U P B 2
H23E H 0.5021 0.0137 0.6463 0.164 Uiso 0.184(4) 1 calc R U P B 2
H23F H 0.6689 0.0120 0.6820 0.164 Uiso 0.184(4) 1 calc R U P B 2
O1P O 1.113(5) 0.299(2) 0.6508(11) 0.063(9) Uiso 0.076(3) 1 d D U P C 3
O2P O 0.6228(3) 0.63113(15) 0.51713(7) 0.0599(6) Uani 0.076(3) 1 d D U P C 3
O3P O 0.3222(4) 0.61925(18) 0.55187(7) 0.0703(7) Uani 0.076(3) 1 d D U P C 3
C1P C 0.779(8) 0.284(3) 0.6949(11) 0.044(12) Uiso 0.076(3) 1 d D U P C 3
C2P C 0.835(7) 0.342(3) 0.7280(12) 0.039(11) Uiso 0.076(3) 1 d D U P C 3
C3P C 0.765(8) 0.314(4) 0.7661(12) 0.055(12) Uiso 0.076(3) 1 d D U P C 3
H3P H 0.7958 0.3528 0.7885 0.066 Uiso 0.076(3) 1 calc R U P C 3
C4P C 0.651(8) 0.230(4) 0.7724(12) 0.025(10) Uiso 0.076(3) 1 d D U P C 3
C5P C 0.581(11) 0.174(4) 0.7397(13) 0.033(11) Uiso 0.076(3) 1 d D U P C 3
H5P H 0.4895 0.1215 0.7433 0.040 Uiso 0.076(3) 1 calc R U P C 3
C6P C 0.655(13) 0.201(4) 0.7010(14) 0.044(13) Uiso 0.076(3) 1 d D U P C 3
C7P C 0.925(4) 0.339(2) 0.6666(8) 0.063(10) Uiso 0.076(3) 1 d D U P C 3
C8P C 0.814(5) 0.4040(17) 0.6350(8) 0.047(9) Uiso 0.076(3) 1 d D U P C 3
C9P C 0.919(5) 0.442(2) 0.6020(9) 0.052(9) Uiso 0.076(3) 1 d D U P C 3
H9P H 1.0618 0.4278 0.5983 0.062 Uiso 0.076(3) 1 calc R U P C 3
C10P C 0.818(5) 0.5020(19) 0.5737(10) 0.050(10) Uiso 0.076(3) 1 d D U P C 3
H10P H 0.8956 0.5258 0.5518 0.060 Uiso 0.076(3) 1 calc R U P C 3
C11P C 0.607(6) 0.5273(11) 0.5770(8) 0.048(12) Uiso 0.076(3) 1 d D U P C 3
C12P C 0.499(7) 0.490(3) 0.6104(11) 0.051(13) Uiso 0.076(3) 1 d D U P C 3
H12P H 0.3555 0.5045 0.6139 0.062 Uiso 0.076(3) 1 calc R U P C 3
C13P C 0.600(5) 0.429(3) 0.6389(12) 0.050(12) Uiso 0.076(3) 1 d D U P C 3
H13P H 0.5230 0.4057 0.6610 0.060 Uiso 0.076(3) 1 calc R U P C 3
C14P C 0.5081(5) 0.5932(2) 0.54472(9) 0.0488(7) Uani 0.076(3) 1 d D U P C 3
C15P C 0.983(7) 0.409(3) 0.7069(11) 0.054(12) Uiso 0.076(3) 1 d D U P C 3
C16P C 1.220(7) 0.401(6) 0.715(2) 0.078(13) Uiso 0.076(3) 1 d D U P C 3
H16G H 1.2941 0.4488 0.6989 0.116 Uiso 0.076(3) 1 calc R U P C 3
H16H H 1.2479 0.4115 0.7433 0.116 Uiso 0.076(3) 1 calc R U P C 3
H16I H 1.2685 0.3372 0.7072 0.116 Uiso 0.076(3) 1 calc R U P C 3
C17P C 0.923(15) 0.515(3) 0.701(3) 0.10(2) Uiso 0.076(3) 1 d D U P C 3
H17G H 1.0350 0.5483 0.6867 0.150 Uiso 0.076(3) 1 calc R U P C 3
H17H H 0.7941 0.5193 0.6851 0.150 Uiso 0.076(3) 1 calc R U P C 3
H17I H 0.9005 0.5452 0.7270 0.150 Uiso 0.076(3) 1 calc R U P C 3
C18P C 0.563(8) 0.207(4) 0.8150(12) 0.060(7) Uiso 0.076(3) 1 d D U P C 3
H18P H 0.5514 0.1364 0.8187 0.072 Uiso 0.076(3) 1 calc R U P C 3
C19P C 0.717(11) 0.249(8) 0.846(2) 0.100(14) Uiso 0.076(3) 1 d D U P C 3
H19G H 0.8515 0.2162 0.8445 0.149 Uiso 0.076(3) 1 calc R U P C 3
H19H H 0.7376 0.3172 0.8411 0.149 Uiso 0.076(3) 1 calc R U P C 3
H19I H 0.6600 0.2408 0.8734 0.149 Uiso 0.076(3) 1 calc R U P C 3
C20P C 0.345(9) 0.253(8) 0.815(2) 0.086(13) Uiso 0.076(3) 1 d D U P C 3
H20G H 0.2586 0.2218 0.7942 0.129 Uiso 0.076(3) 1 calc R U P C 3
H20H H 0.2794 0.2443 0.8410 0.129 Uiso 0.076(3) 1 calc R U P C 3
H20I H 0.3570 0.3207 0.8087 0.129 Uiso 0.076(3) 1 calc R U P C 3
C21P C 0.583(12) 0.136(5) 0.6664(18) 0.063(13) Uiso 0.076(3) 1 d D U P C 3
H21P H 0.6059 0.1680 0.6401 0.076 Uiso 0.076(3) 1 calc R U P C 3
C22P C 0.712(13) 0.041(5) 0.668(3) 0.09(2) Uiso 0.076(3) 1 d D U P C 3
H22F H 0.6680 -0.0011 0.6463 0.133 Uiso 0.076(3) 1 calc R U P C 3
H22G H 0.8607 0.0557 0.6652 0.133 Uiso 0.076(3) 1 calc R U P C 3
H22H H 0.6884 0.0096 0.6939 0.133 Uiso 0.076(3) 1 calc R U P C 3
C23P C 0.349(11) 0.107(7) 0.671(3) 0.12(3) Uiso 0.076(3) 1 d D U P C 3
H23G H 0.3083 0.0655 0.6488 0.173 Uiso 0.076(3) 1 calc R U P C 3
H23H H 0.3292 0.0732 0.6964 0.173 Uiso 0.076(3) 1 calc R U P C 3
H23I H 0.2624 0.1645 0.6708 0.173 Uiso 0.076(3) 1 calc R U P C 3
N1 N 0.0382(4) 0.66931(17) 0.49138(7) 0.0480(6) Uani 1 1 d . . . . .
H1A H 0.1377 0.6473 0.5084 0.058 Uiso 1 1 calc R U . . .
H1B H -0.0897 0.6532 0.5009 0.058 Uiso 1 1 calc R U . . .
H1C H 0.0478 0.7337 0.4895 0.058 Uiso 1 1 calc R U . . .
C24 C 0.2811(6) 0.6596(3) 0.43250(11) 0.0765(11) Uani 1 1 d . . . . .
H24A H 0.3946 0.6395 0.4502 0.115 Uiso 1 1 calc R U . . .
H24B H 0.2801 0.7292 0.4305 0.115 Uiso 1 1 calc R U . . .
H24C H 0.3019 0.6320 0.4058 0.115 Uiso 1 1 calc R U . . .
C25 C 0.0699(5) 0.6249(2) 0.44984(9) 0.0573(9) Uani 1 1 d . . . . .
H25 H -0.0428 0.6498 0.4320 0.069 Uiso 1 1 calc R U . . .
C26 C 0.0442(6) 0.5159(3) 0.45217(9) 0.0592(9) Uani 1 1 d . . . . .
C27 C -0.1422(7) 0.4721(3) 0.43977(11) 0.0784(11) Uani 1 1 d . . . . .
H27 H -0.2541 0.5104 0.4305 0.094 Uiso 1 1 calc R U . . .
C28 C -0.1653(10) 0.3718(4) 0.44096(15) 0.1092(18) Uani 1 1 d . . . . .
H28 H -0.2922 0.3436 0.4325 0.131 Uiso 1 1 calc R U . . .
C29 C -0.0032(14) 0.3147(4) 0.45440(17) 0.120(2) Uani 1 1 d . . . . .
H29 H -0.0182 0.2474 0.4546 0.144 Uiso 1 1 calc R U . . .
C30 C 0.1810(12) 0.3563(4) 0.46759(15) 0.1155(17) Uani 1 1 d . . . . .
H30 H 0.2902 0.3172 0.4775 0.139 Uiso 1 1 calc R U . . .
C31 C 0.2073(7) 0.4567(3) 0.46639(12) 0.0825(12) Uani 1 1 d . . . . .
H31 H 0.3344 0.4843 0.4751 0.099 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
C2 C1 C6 120.8(7) . . ?
C2 C1 C7 118.0(7) . . ?
C6 C1 C7 121.3(7) . . ?
C1 C2 C3 118.9(8) . . ?
C1 C2 C15 121.9(8) . . ?
C3 C2 C15 119.2(9) . . ?
C4 C3 C2 122.5(9) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.9(8) . . ?
C3 C4 C18 123.5(10) . . ?
C5 C4 C18 119.6(9) . . ?
C4 C5 C6 123.7(9) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C5 117.1(8) . . ?
C1 C6 C21 120.2(7) . . ?
C5 C6 C21 122.6(8) . . ?
O1 C7 C8 121.2(6) . . ?
O1 C7 C1 120.1(6) . . ?
C8 C7 C1 118.7(6) . . ?
C13 C8 C9 117.0(6) . . ?
C13 C8 C7 124.6(6) . . ?
C9 C8 C7 118.3(6) . . ?
C10 C9 C8 122.6(7) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 C14 121.0(6) . . ?
C12 C11 C14 119.5(7) . . ?
C13 C12 C11 119.7(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C8 C13 C12 121.6(6) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O3 C14 O2 123.3(3) . . ?
O3 C14 C11 118.5(4) . . ?
O2 C14 C11 118.2(4) . . ?
C2 C15 C16 111.3(9) . . ?
C2 C15 C17 111.2(9) . . ?
C16 C15 C17 110.6(9) . . ?
C2 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
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 . . ?
C20 C18 C19 114.7(7) . . ?
C20 C18 C4 112.8(8) . . ?
C19 C18 C4 116.3(8) . . ?
C20 C18 H18 103.7 . . ?
C19 C18 H18 103.7 . . ?
C4 C18 H18 103.7 . . ?
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 . . ?
C6 C21 C22 111.4(9) . . ?
C6 C21 C23 113.3(8) . . ?
C22 C21 C23 110.5(6) . . ?
C6 C21 H21 107.1 . . ?
C22 C21 H21 107.1 . . ?
C23 C21 H21 107.1 . . ?
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 120(2) . . ?
C2D C1D C7D 131(2) . . ?
C6D C1D C7D 108(2) . . ?
C1D C2D C3D 118(3) . . ?
C1D C2D C15D 123(3) . . ?
C3D C2D C15D 119(3) . . ?
C2D C3D C4D 122(3) . . ?
C2D C3D H3D 119.0 . . ?
C4D C3D H3D 119.0 . . ?
C5D C4D C3D 118(3) . . ?
C5D C4D C18D 116(3) . . ?
C3D C4D C18D 126(3) . . ?
C6D C5D C4D 119(3) . . ?
C6D C5D H5D 120.4 . . ?
C4D C5D H5D 120.4 . . ?
C5D C6D C1D 122(3) . . ?
C5D C6D C21D 124(2) . . ?
C1D C6D C21D 113(2) . . ?
O1D C7D C22D 106(2) . . ?
O1D C7D C8D 106(2) . . ?
C22D C7D C8D 115(2) . . ?
O1D C7D C1D 109(3) . . ?
C22D C7D C1D 101.5(18) . . ?
C8D C7D C1D 118(3) . . ?
C13D C8D C9D 121(2) . . ?
C13D C8D C7D 115(2) . . ?
C9D C8D C7D 124(2) . . ?
C8D C9D C10D 115(2) . . ?
C8D C9D H9D 122.6 . . ?
C10D C9D H9D 122.6 . . ?
C11D C10D C9D 126(2) . . ?
C11D C10D H10D 117.1 . . ?
C9D C10D H10D 117.1 . . ?
C12D C11D C10D 115(2) . . ?
C12D C11D C14D 119(2) . . ?
C10D C11D C14D 125(2) . . ?
C13D C12D C11D 121(3) . . ?
C13D C12D H12D 119.3 . . ?
C11D C12D H12D 119.3 . . ?
C8D C13D C12D 121(2) . . ?
C8D C13D H13D 119.3 . . ?
C12D C13D H13D 119.3 . . ?
O3D C14D O2D 123.3(3) . . ?
O3D C14D C11D 121.2(13) . . ?
O2D C14D C11D 115.4(13) . . ?
C16D C15D C2D 113(3) . . ?
C16D C15D C17D 115(3) . . ?
C2D C15D C17D 112(3) . . ?
C16D C15D H15D 105.5 . . ?
C2D C15D H15D 105.5 . . ?
C17D C15D H15D 105.5 . . ?
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 108(3) . . ?
C19D C18D C4D 111(3) . . ?
C20D C18D C4D 109(3) . . ?
C19D C18D H18D 109.6 . . ?
C20D C18D H18D 109.6 . . ?
C4D C18D H18D 109.6 . . ?
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 122(3) . . ?
C23D C21D C6D 116(3) . . ?
C22D C21D C6D 99(2) . . ?
C23D C21D H21D 106.4 . . ?
C22D C21D H21D 106.4 . . ?
C6D C21D H21D 106.4 . . ?
C21D C22D C7D 110.5(18) . . ?
C21D C22D H22D 109.5 . . ?
C7D C22D H22D 109.5 . . ?
C21D C22D H22E 109.5 . . ?
C7D C22D H22E 109.5 . . ?
H22D C22D H22E 108.1 . . ?
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 . . ?
C6P C1P C2P 120(2) . . ?
C6P C1P C7P 147(3) . . ?
C2P C1P C7P 92(2) . . ?
C3P C2P C1P 117(3) . . ?
C3P C2P C15P 143(3) . . ?
C1P C2P C15P 99(2) . . ?
C4P C3P C2P 123(3) . . ?
C4P C3P H3P 118.6 . . ?
C2P C3P H3P 118.6 . . ?
C3P C4P C5P 121(3) . . ?
C3P C4P C18P 120(3) . . ?
C5P C4P C18P 118(3) . . ?
C4P C5P C6P 116(3) . . ?
C4P C5P H5P 122.0 . . ?
C6P C5P H5P 122.0 . . ?
C1P C6P C5P 122(3) . . ?
C1P C6P C21P 123(3) . . ?
C5P C6P C21P 114(3) . . ?
O1P C7P C1P 123(3) . . ?
O1P C7P C8P 111(2) . . ?
C1P C7P C8P 115(3) . . ?
O1P C7P C15P 109(2) . . ?
C1P C7P C15P 86.4(18) . . ?
C8P C7P C15P 106.7(18) . . ?
C9P C8P C13P 116(2) . . ?
C9P C8P C7P 122(2) . . ?
C13P C8P C7P 122(2) . . ?
C8P C9P C10P 122(3) . . ?
C8P C9P H9P 119.0 . . ?
C10P C9P H9P 119.0 . . ?
C11P C10P C9P 123(3) . . ?
C11P C10P H10P 118.7 . . ?
C9P C10P H10P 118.7 . . ?
C10P C11P C12P 116(2) . . ?
C10P C11P C14P 119(2) . . ?
C12P C11P C14P 125(3) . . ?
C11P C12P C13P 121(3) . . ?
C11P C12P H12P 119.3 . . ?
C13P C12P H12P 119.3 . . ?
C8P C13P C12P 122(3) . . ?
C8P C13P H13P 119.1 . . ?
C12P C13P H13P 119.1 . . ?
O3P C14P O2P 123.3(3) . . ?
O3P C14P C11P 115.0(15) . . ?
O2P C14P C11P 120.5(15) . . ?
C2P C15P C16P 120(3) . . ?
C2P C15P C17P 120(4) . . ?
C16P C15P C17P 110(3) . . ?
C2P C15P C7P 82.8(18) . . ?
C16P C15P C7P 108(3) . . ?
C17P C15P C7P 114(3) . . ?
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 . . ?
C20P C18P C19P 115(4) . . ?
C20P C18P C4P 104(3) . . ?
C19P C18P C4P 108(3) . . ?
C20P C18P H18P 110.1 . . ?
C19P C18P H18P 110.1 . . ?
C4P C18P H18P 110.1 . . ?
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 C22P 109(4) . . ?
C6P C21P C23P 111(4) . . ?
C22P C21P C23P 107(4) . . ?
C6P C21P H21P 110.0 . . ?
C22P C21P H21P 110.0 . . ?
C23P C21P H21P 110.0 . . ?
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 . . ?
N1 C25 C26 110.1(2) . . ?
N1 C25 C24 109.0(3) . . ?
C26 C25 C24 115.1(3) . . ?
N1 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C24 C25 H25 107.4 . . ?
C27 C26 C31 118.0(4) . . ?
C27 C26 C25 120.7(3) . . ?
C31 C26 C25 121.3(3) . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.8(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 120.2(5) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
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 1.214(7) . ?
O2 C14 1.267(3) . ?
O3 C14 1.245(4) . ?
C1 C2 1.397(8) . ?
C1 C6 1.399(8) . ?
C1 C7 1.512(8) . ?
C2 C3 1.402(9) . ?
C2 C15 1.527(9) . ?
C3 C4 1.371(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(9) . ?
C4 C18 1.525(9) . ?
C5 C6 1.403(9) . ?
C5 H5 0.9300 . ?
C6 C21 1.518(8) . ?
C7 C8 1.489(7) . ?
C8 C13 1.367(8) . ?
C8 C9 1.391(8) . ?
C9 C10 1.374(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(8) . ?
C11 C14 1.521(7) . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.531(10) . ?
C15 C17 1.546(11) . ?
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 C20 1.492(10) . ?
C18 C19 1.496(10) . ?
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 1.522(11) . ?
C21 C23 1.528(10) . ?
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 1.267(3) . ?
O3D C14D 1.245(4) . ?
C1D C2D 1.38(2) . ?
C1D C6D 1.40(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 1.39(2) . ?
C4D C18D 1.57(2) . ?
C5D C6D 1.38(2) . ?
C5D H5D 0.9300 . ?
C6D C21D 1.54(2) . ?
C7D C22D 1.52(2) . ?
C7D C8D 1.53(2) . ?
C8D C13D 1.38(2) . ?
C8D C9D 1.40(2) . ?
C9D C10D 1.41(2) . ?
C9D H9D 0.9300 . ?
C10D C11D 1.41(2) . ?
C10D H10D 0.9300 . ?
C11D C12D 1.39(2) . ?
C11D C14D 1.49(2) . ?
C12D C13D 1.38(2) . ?
C12D H12D 0.9300 . ?
C13D H13D 0.9300 . ?
C15D C16D 1.50(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 1.52(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 1.49(2) . ?
C21D C22D 1.52(2) . ?
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 1.267(3) . ?
O3P C14P 1.245(4) . ?
C1P C6P 1.39(2) . ?
C1P C2P 1.40(3) . ?
C1P C7P 1.51(2) . ?
C2P C3P 1.38(2) . ?
C2P C15P 1.48(2) . ?
C3P C4P 1.37(2) . ?
C3P H3P 0.9300 . ?
C4P C5P 1.39(3) . ?
C4P C18P 1.53(2) . ?
C5P C6P 1.40(3) . ?
C5P H5P 0.9300 . ?
C6P C21P 1.52(3) . ?
C7P C8P 1.54(2) . ?
C7P C15P 1.67(2) . ?
C8P C9P 1.37(2) . ?
C8P C13P 1.39(2) . ?
C9P C10P 1.39(2) . ?
C9P H9P 0.9300 . ?
C10P C11P 1.38(2) . ?
C10P H10P 0.9300 . ?
C11P C12P 1.39(3) . ?
C11P C14P 1.52(2) . ?
C12P C13P 1.40(3) . ?
C12P H12P 0.9300 . ?
C13P H13P 0.9300 . ?
C15P C16P 1.52(3) . ?
C15P C17P 1.52(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 1.51(3) . ?
C18P C19P 1.53(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 C22P 1.53(3) . ?
C21P C23P 1.53(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 1.503(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C24 C25 1.521(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.510(5) . ?
C25 H25 0.9800 . ?
C26 C27 1.378(5) . ?
C26 C31 1.390(5) . ?
C27 C28 1.388(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.360(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

_cod_database_fobs_code 2108819
