#------------------------------------------------------------------------------
#$Date: 2021-05-26 08:02:04 +0300 (Wed, 26 May 2021) $
#$Revision: 265498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108806.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_2108806
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                   6.2711(3)
_cell_length_b                   13.7242(7)
_cell_length_c                   32.5405(13)
_cell_measurement_reflns_used    3644
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.0670
_cell_measurement_theta_min      1.6090
_cell_volume                     2800.6(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 0.996
_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  0.0775
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.996
_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       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            25271
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.610
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.88184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scale3 AbsPack (Rigaku OD, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.123
_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         0.129
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031
_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   0.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5416
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0691
_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)+(0.0392P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                2804
_reflns_number_total             5416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eb5068sup1.cif
_cod_data_source_block           140minUV
_cod_database_code               2108806
_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 1.0366(10) 0.2455(4) 0.63034(15) 0.087(2) Uani 0.882(7) 1 d D U P A 1
O2 O 0.6209(5) 0.6313(2) 0.51675(10) 0.0590(9) Uani 0.882(7) 1 d D U P A 1
O3 O 0.3198(6) 0.6195(3) 0.55168(9) 0.0712(10) Uani 0.882(7) 1 d D U P A 1
C1 C 0.8156(14) 0.2773(6) 0.6880(2) 0.049(2) Uani 0.882(7) 1 d D U P A 1
C2 C 0.8830(19) 0.3425(7) 0.7181(3) 0.057(2) Uani 0.882(7) 1 d D U P A 1
C3 C 0.8223(17) 0.3265(8) 0.7587(3) 0.060(3) Uani 0.882(7) 1 d D U P A 1
H3 H 0.8685 0.3697 0.7788 0.072 Uiso 0.882(7) 1 calc R U P A 1
C4 C 0.6963(17) 0.2491(8) 0.7699(2) 0.056(3) Uani 0.882(7) 1 d D U P A 1
C5 C 0.629(2) 0.1865(9) 0.7393(2) 0.056(2) Uani 0.882(7) 1 d D U P A 1
H5 H 0.5431 0.1339 0.7463 0.067 Uiso 0.882(7) 1 calc R U P A 1
C6 C 0.6859(15) 0.1989(6) 0.6984(2) 0.048(2) Uani 0.882(7) 1 d D U P A 1
C7 C 0.8878(14) 0.2922(6) 0.6441(2) 0.063(2) Uani 0.882(7) 1 d D U P A 1
C8 C 0.7793(13) 0.3662(5) 0.6180(2) 0.049(2) Uani 0.882(7) 1 d D U P A 1
C9 C 0.8772(10) 0.3958(4) 0.58193(19) 0.0530(16) Uani 0.882(7) 1 d D U P A 1
H9 H 1.0029 0.3660 0.5735 0.064 Uiso 0.882(7) 1 calc R U P A 1
C10 C 0.7896(10) 0.4688(4) 0.55864(18) 0.0534(16) Uani 0.882(7) 1 d D U P A 1
H10 H 0.8594 0.4895 0.5350 0.064 Uiso 0.882(7) 1 calc R U P A 1
C11 C 0.6000(11) 0.5119(4) 0.56974(17) 0.047(2) Uani 0.882(7) 1 d D U P A 1
C12 C 0.4961(12) 0.4805(5) 0.6050(2) 0.055(2) Uani 0.882(7) 1 d D U P A 1
H12 H 0.3646 0.5068 0.6122 0.066 Uiso 0.882(7) 1 calc R U P A 1
C13 C 0.5898(12) 0.4098(5) 0.6293(2) 0.058(2) Uani 0.882(7) 1 d D U P A 1
H13 H 0.5240 0.3914 0.6537 0.070 Uiso 0.882(7) 1 calc R U P A 1
C14 C 0.5063(9) 0.5945(3) 0.54446(14) 0.0510(12) Uani 0.882(7) 1 d D U P A 1
C15 C 1.0217(16) 0.4284(7) 0.7071(4) 0.067(3) Uani 0.882(7) 1 d D U P A 1
H15 H 1.0354 0.4293 0.6771 0.080 Uiso 0.882(7) 1 calc R U P A 1
C16 C 1.2454(16) 0.4171(8) 0.7248(4) 0.077(3) Uani 0.882(7) 1 d D U P A 1
H16A H 1.3301 0.4726 0.7173 0.116 Uiso 0.882(7) 1 calc R U P A 1
H16B H 1.2371 0.4126 0.7542 0.116 Uiso 0.882(7) 1 calc R U P A 1
H16C H 1.3099 0.3591 0.7140 0.116 Uiso 0.882(7) 1 calc R U P A 1
C17 C 0.9233(17) 0.5251(6) 0.7199(3) 0.098(3) Uani 0.882(7) 1 d D U P A 1
H17A H 1.0169 0.5774 0.7123 0.147 Uiso 0.882(7) 1 calc R U P A 1
H17B H 0.7884 0.5333 0.7064 0.147 Uiso 0.882(7) 1 calc R U P A 1
H17C H 0.9025 0.5256 0.7491 0.147 Uiso 0.882(7) 1 calc R U P A 1
C18 C 0.6349(17) 0.2282(8) 0.8144(2) 0.080(3) Uani 0.882(7) 1 d D U P A 1
H18 H 0.6422 0.1571 0.8167 0.096 Uiso 0.882(7) 1 calc R U P A 1
C19 C 0.7880(13) 0.2640(6) 0.8460(2) 0.101(3) Uani 0.882(7) 1 d D U P A 1
H19A H 0.9303 0.2459 0.8383 0.152 Uiso 0.882(7) 1 calc R U P A 1
H19B H 0.7783 0.3337 0.8479 0.152 Uiso 0.882(7) 1 calc R U P A 1
H19C H 0.7540 0.2355 0.8721 0.152 Uiso 0.882(7) 1 calc R U P A 1
C20 C 0.4083(12) 0.2516(6) 0.8229(2) 0.099(3) Uani 0.882(7) 1 d D U P A 1
H20A H 0.3206 0.2261 0.8012 0.149 Uiso 0.882(7) 1 calc R U P A 1
H20B H 0.3666 0.2229 0.8486 0.149 Uiso 0.882(7) 1 calc R U P A 1
H20C H 0.3909 0.3210 0.8244 0.149 Uiso 0.882(7) 1 calc R U P A 1
C21 C 0.6085(12) 0.1281(5) 0.66565(19) 0.067(2) Uani 0.882(7) 1 d D U P A 1
H21 H 0.5917 0.1651 0.6401 0.080 Uiso 0.882(7) 1 calc R U P A 1
C22 C 0.7733(12) 0.0497(5) 0.65774(19) 0.091(3) Uani 0.882(7) 1 d D U P A 1
H22A H 0.7215 0.0059 0.6370 0.136 Uiso 0.882(7) 1 calc R U P A 1
H22B H 0.9035 0.0793 0.6485 0.136 Uiso 0.882(7) 1 calc R U P A 1
H22C H 0.7995 0.0143 0.6827 0.136 Uiso 0.882(7) 1 calc R U P A 1
C23 C 0.3921(12) 0.0815(5) 0.6755(2) 0.094(3) Uani 0.882(7) 1 d D U P A 1
H23A H 0.2887 0.1317 0.6804 0.140 Uiso 0.882(7) 1 calc R U P A 1
H23B H 0.3470 0.0423 0.6526 0.140 Uiso 0.882(7) 1 calc R U P A 1
H23C H 0.4053 0.0413 0.6995 0.140 Uiso 0.882(7) 1 calc R U P A 1
O1D O 1.094(6) 0.286(3) 0.6418(13) 0.080(12) Uiso 0.118(7) 1 d D U P A 2
O2D O 0.6209(5) 0.6313(2) 0.51675(10) 0.0590(9) Uani 0.118(7) 1 d D U P A 2
O3D O 0.3198(6) 0.6195(3) 0.55168(9) 0.0712(10) Uani 0.118(7) 1 d D U P A 2
C1D C 0.803(10) 0.289(4) 0.6902(12) 0.049(14) Uiso 0.118(7) 1 d D U P A 2
C2D C 0.910(13) 0.344(5) 0.7192(15) 0.047(14) Uiso 0.118(7) 1 d D U P A 2
C3D C 0.866(12) 0.321(5) 0.7605(15) 0.040(13) Uiso 0.118(7) 1 d D U P A 2
H3D H 0.9282 0.3576 0.7813 0.049 Uiso 0.118(7) 1 calc R U P A 2
C4D C 0.728(11) 0.242(5) 0.7706(13) 0.043(13) Uiso 0.118(7) 1 d D U P A 2
C5D C 0.618(16) 0.193(7) 0.7397(13) 0.060(14) Uiso 0.118(7) 1 d D U P A 2
H5D H 0.5176 0.1459 0.7464 0.072 Uiso 0.118(7) 1 calc R U P A 2
C6D C 0.660(12) 0.215(5) 0.6992(13) 0.049(14) Uiso 0.118(7) 1 d D U P A 2
C7D C 0.866(7) 0.282(3) 0.6436(12) 0.061(14) Uiso 0.118(7) 1 d D U P A 2
C8D C 0.776(7) 0.370(3) 0.6204(11) 0.051(14) Uiso 0.118(7) 1 d D U P A 2
C9D C 0.905(7) 0.424(2) 0.5942(10) 0.054(13) Uiso 0.118(7) 1 d D U P A 2
H9D H 1.0504 0.4106 0.5933 0.065 Uiso 0.118(7) 1 calc R U P A 2
C10D C 0.823(6) 0.497(2) 0.5693(10) 0.061(13) Uiso 0.118(7) 1 d D U P A 2
H10D H 0.9121 0.5318 0.5520 0.073 Uiso 0.118(7) 1 calc R U P A 2
C11D C 0.603(6) 0.5174(15) 0.5704(7) 0.048(14) Uiso 0.118(7) 1 d D U P A 2
C12D C 0.479(7) 0.463(3) 0.5968(12) 0.050(13) Uiso 0.118(7) 1 d D U P A 2
H12D H 0.3330 0.4754 0.5980 0.060 Uiso 0.118(7) 1 calc R U P A 2
C13D C 0.560(7) 0.390(3) 0.6216(15) 0.040(13) Uiso 0.118(7) 1 d D U P A 2
H13D H 0.4711 0.3549 0.6390 0.049 Uiso 0.118(7) 1 calc R U P A 2
C14D C 0.5063(9) 0.5945(3) 0.54446(14) 0.0510(12) Uani 0.118(7) 1 d D U P A 2
C15D C 1.058(11) 0.426(4) 0.708(2) 0.055(14) Uiso 0.118(7) 1 d D U P A 2
H15D H 1.1137 0.4094 0.6810 0.066 Uiso 0.118(7) 1 calc R U P A 2
C16D C 1.248(12) 0.431(6) 0.736(3) 0.07(2) Uiso 0.118(7) 1 d D U P A 2
H16D H 1.3372 0.4843 0.7274 0.099 Uiso 0.118(7) 1 calc R U P A 2
H16E H 1.2031 0.4399 0.7635 0.099 Uiso 0.118(7) 1 calc R U P A 2
H16F H 1.3273 0.3710 0.7334 0.099 Uiso 0.118(7) 1 calc R U P A 2
C17D C 0.937(15) 0.523(5) 0.702(2) 0.09(2) Uiso 0.118(7) 1 d D U P A 2
H17D H 0.8172 0.5123 0.6842 0.142 Uiso 0.118(7) 1 calc R U P A 2
H17E H 0.8866 0.5460 0.7283 0.142 Uiso 0.118(7) 1 calc R U P A 2
H17F H 1.0306 0.5702 0.6902 0.142 Uiso 0.118(7) 1 calc R U P A 2
C18D C 0.654(10) 0.219(5) 0.8157(13) 0.064(14) Uiso 0.118(7) 1 d D U P A 2
H18D H 0.5753 0.1573 0.8154 0.076 Uiso 0.118(7) 1 calc R U P A 2
C19D C 0.834(10) 0.210(5) 0.8464(18) 0.099(14) Uiso 0.118(7) 1 d D U P A 2
H19D H 0.9273 0.1580 0.8383 0.149 Uiso 0.118(7) 1 calc R U P A 2
H19E H 0.9123 0.2699 0.8474 0.149 Uiso 0.118(7) 1 calc R U P A 2
H19F H 0.7762 0.1961 0.8731 0.149 Uiso 0.118(7) 1 calc R U P A 2
C20D C 0.498(10) 0.301(4) 0.8271(18) 0.12(2) Uiso 0.118(7) 1 d D U P A 2
H20D H 0.3869 0.3047 0.8069 0.173 Uiso 0.118(7) 1 calc R U P A 2
H20E H 0.4374 0.2884 0.8536 0.173 Uiso 0.118(7) 1 calc R U P A 2
H20F H 0.5736 0.3622 0.8279 0.173 Uiso 0.118(7) 1 calc R U P A 2
C21D C 0.587(8) 0.160(4) 0.6602(14) 0.081(14) Uiso 0.118(7) 1 d D U P A 2
H21D H 0.4634 0.1941 0.6489 0.097 Uiso 0.118(7) 1 calc R U P A 2
C22D C 0.778(7) 0.181(3) 0.6324(12) 0.107(17) Uiso 0.118(7) 1 d D U P A 2
H22D H 0.8874 0.1321 0.6362 0.128 Uiso 0.118(7) 1 calc R U P A 2
H22E H 0.7341 0.1804 0.6038 0.128 Uiso 0.118(7) 1 calc R U P A 2
C23D C 0.523(12) 0.056(4) 0.668(2) 0.14(2) Uiso 0.118(7) 1 d D U P A 2
H23D H 0.4011 0.0551 0.6857 0.213 Uiso 0.118(7) 1 calc R U P A 2
H23E H 0.4867 0.0259 0.6422 0.213 Uiso 0.118(7) 1 calc R U P A 2
H23F H 0.6387 0.0219 0.6804 0.213 Uiso 0.118(7) 1 calc R U P A 2
N1 N 0.0361(5) 0.6693(2) 0.49147(9) 0.0489(10) Uani 1 1 d . . . . .
H1A H 0.1369 0.6477 0.5084 0.059 Uiso 1 1 calc R U . . .
H1B H -0.0915 0.6528 0.5012 0.059 Uiso 1 1 calc R U . . .
H1C H 0.0447 0.7339 0.4895 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2792(9) 0.6599(4) 0.43248(15) 0.0773(17) Uani 1 1 d . . . . .
H24A H 0.3917 0.6437 0.4513 0.116 Uiso 1 1 calc R U . . .
H24B H 0.2744 0.7292 0.4288 0.116 Uiso 1 1 calc R U . . .
H24C H 0.3053 0.6289 0.4065 0.116 Uiso 1 1 calc R U . . .
C25 C 0.0671(8) 0.6247(3) 0.44975(13) 0.0563(13) Uani 1 1 d . . . . .
H25 H -0.0462 0.6494 0.4318 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0433(9) 0.5164(4) 0.45214(14) 0.0577(14) Uani 1 1 d . . . . .
C27 C -0.1433(10) 0.4726(4) 0.43978(15) 0.0780(17) Uani 1 1 d . . . . .
H27 H -0.2555 0.5110 0.4305 0.094 Uiso 1 1 calc R U . . .
C28 C -0.1667(14) 0.3726(6) 0.4410(2) 0.109(3) Uani 1 1 d . . . . .
H28 H -0.2936 0.3440 0.4324 0.130 Uiso 1 1 calc R U . . .
C29 C -0.0051(18) 0.3166(6) 0.4546(2) 0.122(3) Uani 1 1 d . . . . .
H29 H -0.0214 0.2493 0.4553 0.146 Uiso 1 1 calc R U . . .
C30 C 0.1813(15) 0.3570(5) 0.4672(2) 0.109(2) Uani 1 1 d . . . . .
H30 H 0.2923 0.3177 0.4763 0.130 Uiso 1 1 calc R U . . .
C31 C 0.2052(11) 0.4583(4) 0.46630(16) 0.0831(18) Uani 1 1 d . . . . .
H31 H 0.3317 0.4863 0.4754 0.100 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 120.4(5) . . ?
C2 C1 C7 119.1(6) . . ?
C6 C1 C7 120.5(6) . . ?
C1 C2 C3 118.8(6) . . ?
C1 C2 C15 120.7(7) . . ?
C3 C2 C15 120.4(7) . . ?
C4 C3 C2 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.6(6) . . ?
C3 C4 C18 122.9(7) . . ?
C5 C4 C18 119.5(7) . . ?
C4 C5 C6 122.6(6) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 C21 120.8(6) . . ?
C1 C6 C21 120.8(5) . . ?
O1 C7 C8 119.9(6) . . ?
O1 C7 C1 120.4(6) . . ?
C8 C7 C1 119.7(6) . . ?
C13 C8 C9 118.6(5) . . ?
C13 C8 C7 122.5(6) . . ?
C9 C8 C7 118.8(6) . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.3(5) . . ?
C10 C11 C14 120.9(5) . . ?
C12 C11 C14 119.8(6) . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C8 C13 C12 121.2(6) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
O3 C14 O2 124.2(4) . . ?
O3 C14 C11 118.0(5) . . ?
O2 C14 C11 117.8(5) . . ?
C2 C15 C17 112.5(7) . . ?
C2 C15 C16 111.2(6) . . ?
C17 C15 C16 110.9(7) . . ?
C2 C15 H15 107.3 . . ?
C17 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
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 112.2(7) . . ?
C19 C18 C4 115.5(7) . . ?
C20 C18 H18 104.3 . . ?
C19 C18 H18 104.3 . . ?
C4 C18 H18 104.3 . . ?
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 110.8(6) . . ?
C22 C21 C23 110.1(6) . . ?
C6 C21 C23 113.7(6) . . ?
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 125(3) . . ?
C2D C1D C7D 125(3) . . ?
C6D C1D C7D 108(2) . . ?
C1D C2D C3D 116(3) . . ?
C1D C2D C15D 123(3) . . ?
C3D C2D C15D 121(3) . . ?
C2D C3D C4D 120(3) . . ?
C2D C3D H3D 119.8 . . ?
C4D C3D H3D 119.8 . . ?
C5D C4D C3D 120(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 119(3) . . ?
C5D C6D C21D 129(3) . . ?
C1D C6D C21D 112(2) . . ?
O1D C7D C22D 113(3) . . ?
O1D C7D C8D 108(3) . . ?
C22D C7D C8D 118(3) . . ?
O1D C7D C1D 107(3) . . ?
C22D C7D C1D 101(2) . . ?
C8D C7D C1D 110(3) . . ?
C13D C8D C9D 119(3) . . ?
C13D C8D C7D 120(3) . . ?
C9D C8D C7D 121(3) . . ?
C8D C9D C10D 122(3) . . ?
C8D C9D H9D 119.1 . . ?
C10D C9D H9D 119.1 . . ?
C9D C10D C11D 120(3) . . ?
C9D C10D H10D 120.1 . . ?
C11D C10D H10D 120.1 . . ?
C12D C11D C10D 117(2) . . ?
C12D C11D C14D 121(2) . . ?
C10D C11D C14D 122(2) . . ?
C11D C12D C13D 123(3) . . ?
C11D C12D H12D 118.4 . . ?
C13D C12D H12D 118.4 . . ?
C12D C13D C8D 119(3) . . ?
C12D C13D H13D 120.3 . . ?
C8D C13D H13D 120.3 . . ?
O3D C14D O2D 124.2(4) . . ?
O3D C14D C11D 118.3(15) . . ?
O2D C14D C11D 117.5(15) . . ?
C16D C15D C2D 113(4) . . ?
C16D C15D C17D 116(4) . . ?
C2D C15D C17D 112(4) . . ?
C16D C15D H15D 105.1 . . ?
C2D C15D H15D 105.1 . . ?
C17D C15D H15D 105.1 . . ?
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 112(4) . . ?
C19D C18D C4D 115(3) . . ?
C20D C18D C4D 105(3) . . ?
C19D C18D H18D 108.3 . . ?
C20D C18D H18D 108.3 . . ?
C4D C18D H18D 108.3 . . ?
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 120(4) . . ?
C23D C21D C6D 114(3) . . ?
C22D C21D C6D 99(2) . . ?
C23D C21D H21D 107.8 . . ?
C22D C21D H21D 107.8 . . ?
C6D C21D H21D 107.8 . . ?
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 . . ?
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 110.2(4) . . ?
C26 C25 C24 114.9(4) . . ?
N1 C25 C24 108.5(4) . . ?
C26 C25 H25 107.7 . . ?
N1 C25 H25 107.7 . . ?
C24 C25 H25 107.7 . . ?
C31 C26 C27 118.3(5) . . ?
C31 C26 C25 121.5(5) . . ?
C27 C26 C25 120.3(5) . . ?
C26 C27 C28 121.1(7) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 119.8(8) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.9(8) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 119.5(8) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 120.4(7) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
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 1.218(7) . ?
O2 C14 1.259(5) . ?
O3 C14 1.241(5) . ?
C1 C2 1.391(8) . ?
C1 C6 1.391(7) . ?
C1 C7 1.513(7) . ?
C2 C3 1.392(7) . ?
C2 C15 1.508(8) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(8) . ?
C4 C18 1.526(8) . ?
C5 C6 1.387(7) . ?
C5 H5 0.9300 . ?
C6 C21 1.521(7) . ?
C7 C8 1.489(7) . ?
C8 C13 1.381(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.371(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(7) . ?
C11 C14 1.519(7) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C17 1.523(9) . ?
C15 C16 1.524(9) . ?
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 1.483(10) . ?
C18 C19 1.489(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 1.513(9) . ?
C21 C23 1.534(9) . ?
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 1.43(2) . ?
O2D C14D 1.259(5) . ?
O3D C14D 1.241(5) . ?
C1D C2D 1.38(2) . ?
C1D C6D 1.39(2) . ?
C1D C7D 1.57(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 1.55(2) . ?
C7D C22D 1.53(2) . ?
C7D C8D 1.53(2) . ?
C8D C13D 1.38(2) . ?
C8D C9D 1.39(2) . ?
C9D C10D 1.39(2) . ?
C9D H9D 0.9300 . ?
C10D C11D 1.41(2) . ?
C10D H10D 0.9300 . ?
C11D C12D 1.38(2) . ?
C11D C14D 1.48(2) . ?
C12D C13D 1.38(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 1.50(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 . ?
N1 C25 1.502(5) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C24 C25 1.523(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.495(6) . ?
C25 H25 0.9800 . ?
C26 C31 1.371(7) . ?
C26 C27 1.375(7) . ?
C27 C28 1.381(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.347(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.357(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

_cod_database_fobs_code 2108806
