#------------------------------------------------------------------------------
#$Date: 2020-11-14 07:14:20 +0200 (Sat, 14 Nov 2020) $
#$Revision: 259138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/36/2243675.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_2243675
loop_
_publ_author_name
'Kvyatkovskaya, Elizaveta A.'
'Atioğlu, Zeliha'
'Akkurt, Mehmet'
'Epifanova, Polina P.'
'Valchuk, Karina S.'
'Khrustalev, Victor N.'
'Bhattarai, Ajaya'
_publ_section_title
;
 Crystal structure and Hirshfeld analysis of di-tert-butyl
 2,2'-[(ethylazanediyl)bis(methylene)]bis(1H-pyrrole-1-carboxylate)
;
_journal_coeditor_code           YZ2002
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1827
_journal_page_last               1831
_journal_paper_doi               10.1107/S2056989020014966
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C22 H33 N3 O4'
_chemical_formula_moiety         'C22 H33 N3 O4'
_chemical_formula_sum            'C22 H33 N3 O4'
_chemical_formula_weight         403.51
_chemical_name_systematic
;
Di-tert-butyl
2,2'-[(ethylazanediyl)bis(methylene)]bis(1H-pyrrole-1-carboxylate)
;
_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   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                100.95(3)
_cell_angle_beta                 109.41(3)
_cell_angle_gamma                111.12(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6579(19)
_cell_length_b                   11.798(2)
_cell_length_c                   12.216(2)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.0
_cell_measurement_theta_min      3.4
_cell_volume                     1146.3(7)
_computing_cell_refinement
;
iMosflm (Battye et al.,  2011)
;
_computing_data_collection
;
Marccd (Doyle, 2011)
;
_computing_data_reduction
;
iMosflm (Battye et al.,  2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96990
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.1543
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14236
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.479
_diffrn_reflns_theta_min         3.432
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Scala; Evans, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.319
_refine_ls_extinction_coef       0.039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0665
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                3323
_reflns_number_total             4609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2002sup1.cif
_cod_data_source_block           I
_cod_database_code               2243675
_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   0.955
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.54208(15) 0.82396(12) 0.31750(10) 0.0262(4) Uani d 1 . .
O O2 0.71965(15) 0.80484(11) 0.23867(10) 0.0227(3) Uani d 1 . .
O O3 0.22197(15) 0.72623(11) 0.74478(11) 0.0245(3) Uani d 1 . .
O O4 0.11894(14) 0.51479(10) 0.73408(11) 0.0222(3) Uani d 1 . .
N N1 0.79450(17) 0.84298(12) 0.44180(12) 0.0172(4) Uani d 1 . .
N N2 0.67247(17) 0.89738(12) 0.70376(12) 0.0194(4) Uani d 1 . .
N N3 0.35254(17) 0.60263(12) 0.71412(12) 0.0179(4) Uani d 1 . .
C C1 0.6716(2) 0.82405(15) 0.32830(15) 0.0196(4) Uani d 1 . .
C C2 0.9456(2) 0.84337(15) 0.45916(15) 0.0194(4) Uani d 1 . .
H H2 0.9835 0.8329 0.3972 0.023 Uiso calc 1 . .
C C3 1.0283(2) 0.86130(15) 0.58039(16) 0.0221(4) Uani d 1 . .
H H3 1.1340 0.8651 0.6182 0.027 Uiso calc 1 . .
C C4 0.9274(2) 0.87346(15) 0.64092(15) 0.0212(4) Uani d 1 . .
H H4 0.9553 0.8871 0.7262 0.025 Uiso calc 1 . .
C C5 0.7845(2) 0.86223(14) 0.55571(15) 0.0187(4) Uani d 1 . .
C C6 0.6378(2) 0.86467(16) 0.57186(15) 0.0218(4) Uani d 1 . .
H H6A 0.6124 0.9298 0.5408 0.026 Uiso calc 1 . .
H H6B 0.5404 0.7786 0.5230 0.026 Uiso calc 1 . .
C C7 0.5214(2) 0.83163(15) 0.71812(15) 0.0198(4) Uani d 1 . .
H H7A 0.4270 0.8326 0.6541 0.024 Uiso calc 1 . .
H H7B 0.5353 0.8777 0.8007 0.024 Uiso calc 1 . .
C C8 0.4879(2) 0.69338(15) 0.70485(14) 0.0177(4) Uani d 1 . .
C C9 0.5758(2) 0.63131(16) 0.68252(15) 0.0218(4) Uani d 1 . .
H H9 0.6736 0.6684 0.6721 0.026 Uiso calc 1 . .
C C10 0.4954(2) 0.50002(16) 0.67744(16) 0.0253(5) Uani d 1 . .
H H10 0.5308 0.4355 0.6633 0.030 Uiso calc 1 . .
C C11 0.3603(2) 0.48460(15) 0.69642(16) 0.0230(5) Uani d 1 . .
H H11 0.2841 0.4072 0.6975 0.028 Uiso calc 1 . .
C C12 0.2268(2) 0.62378(15) 0.73226(14) 0.0177(4) Uani d 1 . .
C C13 0.6074(2) 0.77552(16) 0.10726(15) 0.0235(5) Uani d 1 . .
C C14 0.5794(3) 0.89213(19) 0.09584(17) 0.0336(5) Uani d 1 . .
H H14A 0.5206 0.9074 0.1442 0.050 Uiso calc 1 . .
H H14B 0.5135 0.8755 0.0085 0.050 Uiso calc 1 . .
H H14C 0.6861 0.9688 0.1274 0.050 Uiso calc 1 . .
C C15 0.4477(2) 0.65187(18) 0.06423(17) 0.0341(5) Uani d 1 . .
H H15A 0.4740 0.5843 0.0870 0.051 Uiso calc 1 . .
H H15B 0.3852 0.6221 -0.0260 0.051 Uiso calc 1 . .
H H15C 0.3812 0.6699 0.1041 0.051 Uiso calc 1 . .
C C16 0.7089(3) 0.7536(2) 0.04130(17) 0.0363(6) Uani d 1 . .
H H16A 0.8146 0.8318 0.0752 0.055 Uiso calc 1 . .
H H16B 0.6486 0.7344 -0.0475 0.055 Uiso calc 1 . .
H H16C 0.7292 0.6803 0.0536 0.055 Uiso calc 1 . .
C C17 0.7538(2) 1.03940(15) 0.76618(16) 0.0247(5) Uani d 1 . .
H H17A 0.6706 1.0716 0.7420 0.030 Uiso calc 1 . .
H H17B 0.8378 1.0801 0.7377 0.030 Uiso calc 1 . .
C C18 0.8364(2) 1.08057(17) 0.90690(16) 0.0323(5) Uani d 1 . .
H H18A 0.9061 1.0379 0.9308 0.048 Uiso calc 1 . .
H H18B 0.7517 1.0554 0.9371 0.048 Uiso calc 1 . .
H H18C 0.9047 1.1750 0.9433 0.048 Uiso calc 1 . .
C C19 -0.0459(2) 0.49847(16) 0.72438(15) 0.0208(4) Uani d 1 . .
C C20 -0.1389(2) 0.50783(18) 0.60138(16) 0.0284(5) Uani d 1 . .
H H20A -0.0858 0.5970 0.6037 0.043 Uiso calc 1 . .
H H20B -0.2534 0.4839 0.5870 0.043 Uiso calc 1 . .
H H20C -0.1373 0.4486 0.5342 0.043 Uiso calc 1 . .
C C21 -0.0258(2) 0.59732(18) 0.83598(17) 0.0304(5) Uani d 1 . .
H H21A 0.0432 0.5918 0.9123 0.046 Uiso calc 1 . .
H H21B -0.1345 0.5791 0.8332 0.046 Uiso calc 1 . .
H H21C 0.0267 0.6848 0.8343 0.046 Uiso calc 1 . .
C C22 -0.1245(2) 0.36136(17) 0.72450(19) 0.0353(5) Uani d 1 . .
H H22A -0.1313 0.3003 0.6539 0.053 Uiso calc 1 . .
H H22B -0.2357 0.3392 0.7179 0.053 Uiso calc 1 . .
H H22C -0.0572 0.3562 0.8018 0.053 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0070 0.0030 '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 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0210 0.0120 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O2 C13 . . 120.54(15) ?
C12 O4 C19 . . 121.12(14) ?
C2 N1 C1 . . 125.39(14) ?
C2 N1 C5 . . 109.01(14) ?
C1 N1 C5 . . 125.59(15) ?
C7 N2 C6 . . 111.01(13) ?
C7 N2 C17 . . 112.51(14) ?
C6 N2 C17 . . 110.28(13) ?
C12 N3 C11 . . 125.04(14) ?
C12 N3 C8 . . 126.37(14) ?
C11 N3 C8 . . 108.54(14) ?
O1 C1 O2 . . 127.13(16) ?
O1 C1 N1 . . 123.13(15) ?
O2 C1 N1 . . 109.73(16) ?
C3 C2 N1 . . 107.86(15) ?
C3 C2 H2 . . 126.1 ?
N1 C2 H2 . . 126.1 ?
C2 C3 C4 . . 107.70(17) ?
C2 C3 H3 . . 126.2 ?
C4 C3 H3 . . 126.2 ?
C5 C4 C3 . . 108.77(15) ?
C5 C4 H4 . . 125.6 ?
C3 C4 H4 . . 125.6 ?
C4 C5 N1 . . 106.67(16) ?
C4 C5 C6 . . 129.41(15) ?
N1 C5 C6 . . 123.90(15) ?
N2 C6 C5 . . 110.12(14) ?
N2 C6 H6A . . 109.6 ?
C5 C6 H6A . . 109.6 ?
N2 C6 H6B . . 109.6 ?
C5 C6 H6B . . 109.6 ?
H6A C6 H6B . . 108.2 ?
N2 C7 C8 . . 109.26(14) ?
N2 C7 H7A . . 109.8 ?
C8 C7 H7A . . 109.8 ?
N2 C7 H7B . . 109.8 ?
C8 C7 H7B . . 109.8 ?
H7A C7 H7B . . 108.3 ?
C9 C8 N3 . . 107.00(14) ?
C9 C8 C7 . . 128.71(15) ?
N3 C8 C7 . . 124.28(16) ?
C8 C9 C10 . . 108.38(16) ?
C8 C9 H9 . . 125.8 ?
C10 C9 H9 . . 125.8 ?
C11 C10 C9 . . 107.95(16) ?
C11 C10 H10 . . 126.0 ?
C9 C10 H10 . . 126.0 ?
C10 C11 N3 . . 108.12(15) ?
C10 C11 H11 . . 125.9 ?
N3 C11 H11 . . 125.9 ?
O3 C12 O4 . . 127.40(17) ?
O3 C12 N3 . . 123.38(15) ?
O4 C12 N3 . . 109.21(14) ?
O2 C13 C14 . . 109.60(13) ?
O2 C13 C16 . . 101.24(15) ?
C14 C13 C16 . . 111.47(16) ?
O2 C13 C15 . . 109.64(13) ?
C14 C13 C15 . . 113.23(17) ?
C16 C13 C15 . . 111.00(16) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N2 C17 C18 . . 112.62(15) ?
N2 C17 H17A . . 109.1 ?
C18 C17 H17A . . 109.1 ?
N2 C17 H17B . . 109.1 ?
C18 C17 H17B . . 109.1 ?
H17A C17 H17B . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O4 C19 C22 . . 102.03(14) ?
O4 C19 C21 . . 110.41(14) ?
C22 C19 C21 . . 111.25(15) ?
O4 C19 C20 . . 108.05(14) ?
C22 C19 C20 . . 111.12(15) ?
C21 C19 C20 . . 113.35(16) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 H21A . . 109.5 ?
C19 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C19 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C19 C22 H22A . . 109.5 ?
C19 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C19 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.213(2) ?
O2 C1 . 1.336(2) ?
O2 C13 . 1.495(2) ?
O3 C12 . 1.209(2) ?
O4 C12 . 1.3415(19) ?
O4 C19 . 1.494(2) ?
N1 C2 . 1.401(2) ?
N1 C1 . 1.407(2) ?
N1 C5 . 1.408(2) ?
N2 C7 . 1.472(2) ?
N2 C6 . 1.473(2) ?
N2 C17 . 1.475(2) ?
N3 C12 . 1.401(2) ?
N3 C11 . 1.401(2) ?
N3 C8 . 1.415(2) ?
C2 C3 . 1.360(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.434(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.366(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.503(2) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.508(2) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.364(3) ?
C9 C10 . 1.439(2) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.354(3) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C13 C14 . 1.517(3) ?
C13 C16 . 1.519(3) ?
C13 C15 . 1.527(3) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.523(3) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 C22 . 1.520(2) ?
C19 C21 . 1.521(3) ?
C19 C20 . 1.521(2) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C14 H14A O1 . 0.98 2.48 3.062(3) 118 no
C15 H15C O1 . 0.98 2.45 2.989(2) 114 no
C20 H20A O3 . 0.98 2.54 3.100(3) 116 no
C21 H21C O3 . 0.98 2.43 3.012(3) 118 no
C16 H16B Cg2 1_554 0.98 2.85 3.779(2) 158 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 O2 C1 O1 . . . . -2.0(2) ?
C13 O2 C1 N1 . . . . 176.90(12) ?
C2 N1 C1 O1 . . . . 179.68(15) ?
C5 N1 C1 O1 . . . . 0.9(2) ?
C2 N1 C1 O2 . . . . 0.7(2) ?
C5 N1 C1 O2 . . . . -178.04(13) ?
C1 N1 C2 C3 . . . . -178.48(14) ?
C5 N1 C2 C3 . . . . 0.47(17) ?
N1 C2 C3 C4 . . . . -0.43(17) ?
C2 C3 C4 C5 . . . . 0.25(18) ?
C3 C4 C5 N1 . . . . 0.04(17) ?
C3 C4 C5 C6 . . . . 178.28(15) ?
C2 N1 C5 C4 . . . . -0.31(16) ?
C1 N1 C5 C4 . . . . 178.64(14) ?
C2 N1 C5 C6 . . . . -178.67(14) ?
C1 N1 C5 C6 . . . . 0.3(2) ?
C7 N2 C6 C5 . . . . -147.26(14) ?
C17 N2 C6 C5 . . . . 87.35(17) ?
C4 C5 C6 N2 . . . . 6.7(2) ?
N1 C5 C6 N2 . . . . -175.38(13) ?
C6 N2 C7 C8 . . . . 80.67(16) ?
C17 N2 C7 C8 . . . . -155.20(14) ?
C12 N3 C8 C9 . . . . -177.58(15) ?
C11 N3 C8 C9 . . . . -0.26(18) ?
C12 N3 C8 C7 . . . . 2.4(2) ?
C11 N3 C8 C7 . . . . 179.74(15) ?
N2 C7 C8 C9 . . . . -0.3(2) ?
N2 C7 C8 N3 . . . . 179.67(14) ?
N3 C8 C9 C10 . . . . 0.08(18) ?
C7 C8 C9 C10 . . . . -179.92(16) ?
C8 C9 C10 C11 . . . . 0.1(2) ?
C9 C10 C11 N3 . . . . -0.29(19) ?
C12 N3 C11 C10 . . . . 177.71(15) ?
C8 N3 C11 C10 . . . . 0.34(19) ?
C19 O4 C12 O3 . . . . 13.9(2) ?
C19 O4 C12 N3 . . . . -166.59(12) ?
C11 N3 C12 O3 . . . . -178.45(15) ?
C8 N3 C12 O3 . . . . -1.5(2) ?
C11 N3 C12 O4 . . . . 2.0(2) ?
C8 N3 C12 O4 . . . . 178.95(13) ?
C1 O2 C13 C14 . . . . 65.63(19) ?
C1 O2 C13 C16 . . . . -176.54(14) ?
C1 O2 C13 C15 . . . . -59.2(2) ?
C7 N2 C17 C18 . . . . 71.9(2) ?
C6 N2 C17 C18 . . . . -163.52(15) ?
C12 O4 C19 C22 . . . . 177.50(13) ?
C12 O4 C19 C21 . . . . -64.16(18) ?
C12 O4 C19 C20 . . . . 60.31(18) ?

_cod_database_fobs_code 2243675
