#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151801.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7151801
loop_
_publ_author_name
'Giffin, Nick A.'
'Makramalla, Miller'
'Hendsbee, Arthur D.'
'Robertson, Katherine N.'
'Sherren, Cody'
'Pye, Cory C.'
'Masuda, Jason D.'
'Clyburne, Jason A. C.'
_publ_section_title
;
 Anhydrous TEMPO-H: reactions of a good hydrogen atom donor with
 low-valent carbon centres.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3672
_journal_page_last               3680
_journal_paper_doi               10.1039/c0ob00999g
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C27 H39 N2, C15 H23 O'
_chemical_formula_sum            'C42 H62 N2 O'
_chemical_formula_weight         610.94
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2181(7)
_cell_length_b                   19.3153(14)
_cell_length_c                   19.5555(14)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.25
_cell_volume                     3859.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42693
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       0.0080(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0504P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                3148
_reflns_number_total             4462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00999g.txt
_cod_data_source_block           saturatedSIPr-BHT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7151801
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4469(2) 0.17281(10) 0.23332(11) 0.0267(5) Uani 1 1 d D . .
N2 N 0.2921(2) 0.13740(11) 0.30179(11) 0.0242(5) Uani 1 1 d . . .
O1 O 0.47444(19) 0.48721(9) 0.24205(10) 0.0336(5) Uani 1 1 d . . .
C1 C 0.3990(3) 0.12041(13) 0.26765(12) 0.0233(6) Uani 1 1 d . A .
H1 H 0.443(2) 0.0742(14) 0.2671(13) 0.028 Uiso 1 1 d . . .
C2 C 0.3714(3) 0.23668(13) 0.24659(15) 0.0327(7) Uani 1 1 d . A .
H2A H 0.3459 0.2598 0.2034 0.039 Uiso 1 1 calc R . .
H2B H 0.4215 0.2695 0.2753 0.039 Uiso 1 1 calc R . .
C3 C 0.2526(3) 0.20880(13) 0.28437(15) 0.0315(7) Uani 1 1 d . A .
H3A H 0.2344 0.2362 0.3261 0.038 Uiso 1 1 calc R . .
H3B H 0.1741 0.2091 0.2547 0.038 Uiso 1 1 calc R . .
C4A C 0.5646(12) 0.1758(15) 0.1895(6) 0.0348(14) Uani 0.50 1 d PDU A 1
C5A C 0.5537(8) 0.1716(7) 0.1173(5) 0.0376(14) Uani 0.50 1 d PDU A 1
C6A C 0.6721(8) 0.1783(4) 0.0812(4) 0.0373(16) Uani 0.50 1 d PDU A 1
H6A H 0.6699 0.1778 0.0326 0.045 Uiso 0.50 1 calc PR A 1
C7A C 0.7915(7) 0.1857(4) 0.1136(4) 0.0387(15) Uani 0.50 1 d PDU A 1
H7A H 0.8687 0.1899 0.0868 0.046 Uiso 0.50 1 calc PR A 1
C8A C 0.8012(9) 0.1871(4) 0.1844(3) 0.0378(15) Uani 0.50 1 d PDU A 1
H8A H 0.8837 0.1917 0.2063 0.045 Uiso 0.50 1 calc PR A 1
C9A C 0.6849(12) 0.1813(8) 0.2229(4) 0.0356(14) Uani 0.50 1 d PDU A 1
C4B C 0.5527(12) 0.1716(15) 0.1880(6) 0.0352(14) Uani 0.50 1 d PDU A 2
C5B C 0.5177(8) 0.1642(6) 0.1201(5) 0.0368(15) Uani 0.50 1 d PDU A 2
C6B C 0.6147(7) 0.1683(4) 0.0697(4) 0.0391(15) Uani 0.50 1 d PDU A 2
H6B H 0.5940 0.1617 0.0228 0.047 Uiso 0.50 1 calc PR A 2
C7B C 0.7411(8) 0.1823(4) 0.0901(4) 0.0386(16) Uani 0.50 1 d PDU A 2
H7B H 0.8080 0.1859 0.0566 0.046 Uiso 0.50 1 calc PR A 2
C8B C 0.7727(9) 0.1912(5) 0.1586(4) 0.0378(14) Uani 0.50 1 d PDU A 2
H8B H 0.8613 0.1998 0.1707 0.045 Uiso 0.50 1 calc PR A 2
C9B C 0.6780(12) 0.1878(8) 0.2109(4) 0.0371(14) Uani 0.50 1 d PDU A 2
C10 C 0.4010(5) 0.15357(17) 0.08982(16) 0.0691(13) Uani 1 1 d DU . .
H10 H 0.3334 0.1494 0.1266 0.083 Uiso 1 1 calc R A 1
C11A C 0.3860(12) 0.2196(5) 0.0413(6) 0.069(3) Uani 0.50 1 d PDU A 1
H11A H 0.3010 0.2179 0.0181 0.104 Uiso 0.50 1 calc PR A 1
H11B H 0.4562 0.2194 0.0071 0.104 Uiso 0.50 1 calc PR A 1
H11C H 0.3917 0.2619 0.0688 0.104 Uiso 0.50 1 calc PR A 1
C12A C 0.4204(12) 0.0900(6) 0.0471(5) 0.074(3) Uani 0.50 1 d PDU A 1
H12A H 0.3371 0.0767 0.0260 0.111 Uiso 0.50 1 calc PR A 1
H12B H 0.4519 0.0521 0.0761 0.111 Uiso 0.50 1 calc PR A 1
H12C H 0.4850 0.0995 0.0113 0.111 Uiso 0.50 1 calc PR A 1
C11B C 0.3268(12) 0.1947(5) 0.0333(6) 0.067(3) Uani 0.50 1 d PDU A 2
H11D H 0.2413 0.1733 0.0252 0.100 Uiso 0.50 1 calc PR A 2
H11E H 0.3780 0.1940 -0.0090 0.100 Uiso 0.50 1 calc PR A 2
H11F H 0.3146 0.2427 0.0483 0.100 Uiso 0.50 1 calc PR A 2
C12B C 0.3694(12) 0.0739(5) 0.0699(5) 0.059(3) Uani 0.50 1 d PDU A 2
H12D H 0.2801 0.0706 0.0519 0.089 Uiso 0.50 1 calc PR A 2
H12E H 0.3774 0.0447 0.1107 0.089 Uiso 0.50 1 calc PR A 2
H12F H 0.4315 0.0581 0.0351 0.089 Uiso 0.50 1 calc PR A 2
C13 C 0.7052(3) 0.19154(17) 0.29272(19) 0.0525(10) Uani 1 1 d D . .
H13 H 0.6265 0.1774 0.3198 0.063 Uiso 1 1 calc R A 1
C14A C 0.8173(9) 0.1490(7) 0.3097(8) 0.060(3) Uani 0.50 1 d PD A 1
H14A H 0.8353 0.1525 0.3588 0.090 Uiso 0.50 1 calc PR A 1
H14B H 0.8937 0.1651 0.2838 0.090 Uiso 0.50 1 calc PR A 1
H14C H 0.7988 0.1007 0.2978 0.090 Uiso 0.50 1 calc PR A 1
C15A C 0.7286(11) 0.2726(5) 0.2973(5) 0.058(3) Uani 0.50 1 d PD A 1
H15A H 0.6479 0.2970 0.2849 0.087 Uiso 0.50 1 calc PR A 1
H15B H 0.7988 0.2859 0.2658 0.087 Uiso 0.50 1 calc PR A 1
H15C H 0.7535 0.2850 0.3442 0.087 Uiso 0.50 1 calc PR A 1
C14B C 0.7824(11) 0.1253(6) 0.3258(8) 0.070(4) Uani 0.50 1 d PD A 2
H14D H 0.7949 0.1329 0.3749 0.105 Uiso 0.50 1 calc PR A 2
H14E H 0.8679 0.1203 0.3036 0.105 Uiso 0.50 1 calc PR A 2
H14F H 0.7308 0.0832 0.3186 0.105 Uiso 0.50 1 calc PR A 2
C15B C 0.7708(12) 0.2552(5) 0.3256(5) 0.061(3) Uani 0.50 1 d PD A 2
H15D H 0.7768 0.2485 0.3751 0.092 Uiso 0.50 1 calc PR A 2
H15E H 0.7185 0.2966 0.3159 0.092 Uiso 0.50 1 calc PR A 2
H15F H 0.8589 0.2611 0.3065 0.092 Uiso 0.50 1 calc PR A 2
C16 C 0.1998(3) 0.08990(14) 0.33250(14) 0.0275(7) Uani 1 1 d . A .
C17 C 0.1668(3) 0.09989(14) 0.40139(14) 0.0306(7) Uani 1 1 d . . .
C18 C 0.0712(3) 0.05713(16) 0.42896(16) 0.0407(8) Uani 1 1 d . A .
H18 H 0.0467 0.0627 0.4755 0.049 Uiso 1 1 calc R . .
C19 C 0.0111(3) 0.00675(17) 0.39015(19) 0.0493(9) Uani 1 1 d . . .
H19 H -0.0542 -0.0220 0.4099 0.059 Uiso 1 1 calc R A .
C20 C 0.0458(3) -0.00180(17) 0.32323(19) 0.0480(9) Uani 1 1 d . A .
H20 H 0.0036 -0.0367 0.2971 0.058 Uiso 1 1 calc R . .
C21 C 0.1408(3) 0.03893(15) 0.29219(15) 0.0361(8) Uani 1 1 d . . .
C22 C 0.2267(3) 0.15553(16) 0.44586(15) 0.0398(8) Uani 1 1 d . A .
H22 H 0.3002 0.1772 0.4198 0.048 Uiso 1 1 calc R . .
C23 C 0.2825(4) 0.1261(2) 0.51260(16) 0.0551(10) Uani 1 1 d . . .
H23A H 0.2105 0.1124 0.5428 0.083 Uiso 1 1 calc R A .
H23B H 0.3359 0.1614 0.5353 0.083 Uiso 1 1 calc R . .
H23C H 0.3368 0.0856 0.5024 0.083 Uiso 1 1 calc R . .
C24 C 0.1272(4) 0.21195(17) 0.46233(18) 0.0549(10) Uani 1 1 d . . .
H24A H 0.1684 0.2473 0.4911 0.082 Uiso 1 1 calc R A .
H24B H 0.0528 0.1916 0.4867 0.082 Uiso 1 1 calc R . .
H24C H 0.0965 0.2332 0.4197 0.082 Uiso 1 1 calc R . .
C25 C 0.1724(4) 0.02824(16) 0.21702(16) 0.0467(9) Uani 1 1 d DU A .
H25 H 0.2495 0.0565 0.2024 0.056 Uiso 1 1 calc R B 1
C26A C 0.0443(10) 0.0511(7) 0.1794(6) 0.072(4) Uani 0.50 1 d PD A 1
H26A H 0.0560 0.0458 0.1299 0.108 Uiso 0.50 1 calc PR A 1
H26B H 0.0257 0.0997 0.1901 0.108 Uiso 0.50 1 calc PR A 1
H26C H -0.0288 0.0222 0.1947 0.108 Uiso 0.50 1 calc PR A 1
C27A C 0.1961(17) -0.0491(6) 0.2066(8) 0.056(3) Uani 0.50 1 d PDU A 1
H27A H 0.2162 -0.0580 0.1584 0.084 Uiso 0.50 1 calc PR A 1
H27B H 0.1174 -0.0749 0.2196 0.084 Uiso 0.50 1 calc PR A 1
H27C H 0.2698 -0.0640 0.2350 0.084 Uiso 0.50 1 calc PR A 1
C26B C 0.1002(11) 0.0756(6) 0.1677(6) 0.059(3) Uani 0.50 1 d PD A 2
H26D H 0.1011 0.1231 0.1855 0.089 Uiso 0.50 1 calc PR A 2
H26E H 0.0095 0.0599 0.1628 0.089 Uiso 0.50 1 calc PR A 2
H26F H 0.1435 0.0745 0.1230 0.089 Uiso 0.50 1 calc PR A 2
C27B C 0.1707(18) -0.0453(6) 0.1895(8) 0.058(3) Uani 0.50 1 d PDU A 2
H27D H 0.1914 -0.0447 0.1406 0.087 Uiso 0.50 1 calc PR A 2
H27E H 0.0836 -0.0654 0.1963 0.087 Uiso 0.50 1 calc PR A 2
H27F H 0.2359 -0.0731 0.2138 0.087 Uiso 0.50 1 calc PR A 2
C28 C 0.3823(3) 0.44476(14) 0.22289(14) 0.0274(6) Uani 1 1 d . C .
C29 C 0.2927(3) 0.41487(12) 0.27120(14) 0.0253(6) Uani 1 1 d . . .
C30 C 0.1902(3) 0.37414(13) 0.24825(15) 0.0280(6) Uani 1 1 d . . .
H30 H 0.1296 0.3568 0.2809 0.034 Uiso 1 1 calc R . .
C31 C 0.1716(3) 0.35735(14) 0.17963(15) 0.0284(7) Uani 1 1 d . . .
C32 C 0.2625(3) 0.38250(15) 0.13396(15) 0.0326(7) Uani 1 1 d . C .
H32 H 0.2532 0.3705 0.0871 0.039 Uiso 1 1 calc R . .
C33 C 0.3675(3) 0.42462(16) 0.15266(14) 0.0357(7) Uani 1 1 d D . .
C34 C 0.3128(3) 0.42856(14) 0.34842(14) 0.0318(7) Uani 1 1 d . . .
C35 C 0.2110(4) 0.39153(17) 0.39306(16) 0.0510(9) Uani 1 1 d . . .
H35A H 0.2280 0.4018 0.4413 0.076 Uiso 1 1 calc R . .
H35B H 0.2168 0.3415 0.3855 0.076 Uiso 1 1 calc R . .
H35C H 0.1232 0.4077 0.3808 0.076 Uiso 1 1 calc R . .
C36 C 0.3018(4) 0.50592(15) 0.36459(17) 0.0490(9) Uani 1 1 d . . .
H36A H 0.2150 0.5227 0.3511 0.074 Uiso 1 1 calc R . .
H36B H 0.3691 0.5314 0.3392 0.074 Uiso 1 1 calc R . .
H36C H 0.3142 0.5132 0.4138 0.074 Uiso 1 1 calc R . .
C37 C 0.4479(3) 0.40247(16) 0.36932(15) 0.0446(9) Uani 1 1 d . . .
H37A H 0.5147 0.4251 0.3412 0.067 Uiso 1 1 calc R . .
H37B H 0.4523 0.3522 0.3626 0.067 Uiso 1 1 calc R . .
H37C H 0.4633 0.4133 0.4176 0.067 Uiso 1 1 calc R . .
C38 C 0.0574(3) 0.31392(15) 0.15650(16) 0.0393(8) Uani 1 1 d . . .
H38A H 0.0897 0.2733 0.1316 0.059 Uiso 1 1 calc R . .
H38B H 0.0011 0.3414 0.1264 0.059 Uiso 1 1 calc R . .
H38C H 0.0071 0.2987 0.1965 0.059 Uiso 1 1 calc R . .
C39A C 0.4537(5) 0.4577(3) 0.0996(2) 0.0373(12) Uani 0.723(7) 1 d PDU C 1
C40A C 0.5986(5) 0.4404(3) 0.1154(3) 0.0478(15) Uani 0.723(7) 1 d PDU C 1
H40A H 0.6551 0.4625 0.0813 0.072 Uiso 0.723(7) 1 calc PR C 1
H40B H 0.6112 0.3901 0.1139 0.072 Uiso 0.723(7) 1 calc PR C 1
H40C H 0.6212 0.4576 0.1610 0.072 Uiso 0.723(7) 1 calc PR C 1
C41A C 0.4327(6) 0.5375(3) 0.0964(3) 0.0480(15) Uani 0.723(7) 1 d PDU C 1
H41A H 0.3465 0.5475 0.0768 0.072 Uiso 0.723(7) 1 calc PR C 1
H41B H 0.5008 0.5585 0.0679 0.072 Uiso 0.723(7) 1 calc PR C 1
H41C H 0.4375 0.5569 0.1427 0.072 Uiso 0.723(7) 1 calc PR C 1
C42A C 0.4214(5) 0.4315(3) 0.0281(2) 0.0598(17) Uani 0.723(7) 1 d PDU C 1
H42A H 0.4772 0.4550 -0.0054 0.090 Uiso 0.723(7) 1 calc PR C 1
H42B H 0.3294 0.4411 0.0178 0.090 Uiso 0.723(7) 1 calc PR C 1
H42C H 0.4369 0.3814 0.0259 0.090 Uiso 0.723(7) 1 calc PR C 1
C39B C 0.4972(5) 0.4268(3) 0.0995(2) 0.045(2) Uani 0.277(7) 1 d PRDU C 2
C40B C 0.6155(5) 0.4007(3) 0.1311(2) 0.053(3) Uani 0.277(7) 1 d PRDU C 2
H40D H 0.6297 0.4243 0.1748 0.080 Uiso 0.277(7) 1 calc PR C 2
H40E H 0.6902 0.4092 0.1008 0.080 Uiso 0.277(7) 1 calc PR C 2
H40F H 0.6066 0.3508 0.1390 0.080 Uiso 0.277(7) 1 calc PR C 2
C41B C 0.4946(15) 0.5058(6) 0.0832(7) 0.051(3) Uani 0.277(7) 1 d PDU C 2
H41D H 0.4710 0.5316 0.1246 0.077 Uiso 0.277(7) 1 calc PR C 2
H41E H 0.4300 0.5149 0.0473 0.077 Uiso 0.277(7) 1 calc PR C 2
H41F H 0.5814 0.5206 0.0675 0.077 Uiso 0.277(7) 1 calc PR C 2
C42B C 0.4701(13) 0.3934(7) 0.0284(5) 0.041(3) Uani 0.277(7) 1 d PDU C 2
H42D H 0.3873 0.4111 0.0102 0.062 Uiso 0.277(7) 1 calc PR C 2
H42E H 0.4647 0.3430 0.0334 0.062 Uiso 0.277(7) 1 calc PR C 2
H42F H 0.5414 0.4051 -0.0031 0.062 Uiso 0.277(7) 1 calc PR C 2
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C1 N1 C4B 126.9(12) . . ?
C1 N1 C2 111.1(2) . . ?
C4B N1 C2 122.0(12) . . ?
C1 N1 C4A 129.2(12) . . ?
C2 N1 C4A 119.6(12) . . ?
C1 N2 C16 126.2(2) . . ?
C1 N2 C3 109.9(2) . . ?
C16 N2 C3 120.7(2) . . ?
N1 C1 N2 112.1(2) . . ?
N1 C1 H1 121.3(15) . . ?
N2 C1 H1 126.6(15) . . ?
N1 C2 C3 101.9(2) . . ?
N1 C2 H2A 111.4 . . ?
C3 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
N2 C3 C2 103.0(2) . . ?
N2 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C9A C4A C5A 122.6(7) . . ?
C9A C4A N1 116.6(9) . . ?
C5A C4A N1 120.8(9) . . ?
C6A C5A C4A 115.3(7) . . ?
C6A C5A C10 130.9(7) . . ?
C4A C5A C10 113.7(7) . . ?
C7A C6A C5A 122.6(6) . . ?
C7A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
C6A C7A C8A 121.5(6) . . ?
C6A C7A H7A 119.3 . . ?
C8A C7A H7A 119.3 . . ?
C7A C8A C9A 118.1(7) . . ?
C7A C8A H8A 121.0 . . ?
C9A C8A H8A 121.0 . . ?
C13 C9A C4A 126.8(9) . . ?
C13 C9A C8A 112.7(8) . . ?
C4A C9A C8A 119.8(7) . . ?
C5B C4B C9B 124.8(7) . . ?
C5B C4B N1 114.2(9) . . ?
C9B C4B N1 120.2(10) . . ?
C10 C5B C4B 131.8(7) . . ?
C10 C5B C6B 109.1(7) . . ?
C4B C5B C6B 119.1(7) . . ?
C7B C6B C5B 118.2(7) . . ?
C7B C6B H6B 120.9 . . ?
C5B C6B H6B 120.9 . . ?
C6B C7B C8B 121.4(7) . . ?
C6B C7B H7B 119.3 . . ?
C8B C7B H7B 119.3 . . ?
C7B C8B C9B 122.3(7) . . ?
C7B C8B H8B 118.9 . . ?
C9B C8B H8B 118.9 . . ?
C4B C9B C8B 114.1(7) . . ?
C4B C9B C13 118.9(9) . . ?
C8B C9B C13 126.5(8) . . ?
C5B C10 C12A 104.6(8) . . ?
C5B C10 C11B 131.6(7) . . ?
C12A C10 C11B 95.0(7) . . ?
C5B C10 C11A 102.9(7) . . ?
C12A C10 C11A 109.6(6) . . ?
C5B C10 C12B 115.3(8) . . ?
C11B C10 C12B 102.6(6) . . ?
C11A C10 C12B 126.6(6) . . ?
C12A C10 C5A 103.0(7) . . ?
C11B C10 C5A 124.8(6) . . ?
C11A C10 C5A 96.5(6) . . ?
C12B C10 C5A 117.2(7) . . ?
C5B C10 H10 107.9 . . ?
C12A C10 H10 115.2 . . ?
C11B C10 H10 102.4 . . ?
C11A C10 H10 115.2 . . ?
C12B C10 H10 87.6 . . ?
C5A C10 H10 115.2 . . ?
C10 C11A H11A 109.5 . . ?
C10 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C9A C13 C14A 105.1(9) . . ?
C9A C13 C15B 125.8(7) . . ?
C14A C13 C15B 90.7(7) . . ?
C9A C13 C15A 102.6(7) . . ?
C14A C13 C15A 115.3(7) . . ?
C14A C13 C9B 109.6(9) . . ?
C15B C13 C9B 121.3(7) . . ?
C15A C13 C9B 97.2(7) . . ?
C9A C13 C14B 110.3(9) . . ?
C15B C13 C14B 104.4(7) . . ?
C15A C13 C14B 132.5(7) . . ?
C9B C13 C14B 115.9(8) . . ?
C9A C13 H13 111.1 . . ?
C14A C13 H13 111.1 . . ?
C15B C13 H13 110.3 . . ?
C15A C13 H13 111.1 . . ?
C9B C13 H13 111.8 . . ?
C14B C13 H13 88.0 . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C21 C16 C17 122.3(3) . . ?
C21 C16 N2 119.6(2) . . ?
C17 C16 N2 117.9(2) . . ?
C18 C17 C16 117.4(3) . . ?
C18 C17 C22 119.0(3) . . ?
C16 C17 C22 123.6(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 117.0(3) . . ?
C20 C21 C25 119.6(3) . . ?
C16 C21 C25 123.3(3) . . ?
C17 C22 C24 111.1(3) . . ?
C17 C22 C23 112.1(3) . . ?
C24 C22 C23 109.5(3) . . ?
C17 C22 H22 108.0 . . ?
C24 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27B C25 C21 117.9(7) . . ?
C27B C25 C26B 109.4(8) . . ?
C21 C25 C26B 115.4(6) . . ?
C21 C25 C27A 107.2(7) . . ?
C26B C25 C27A 125.5(8) . . ?
C27B C25 C26A 95.0(8) . . ?
C21 C25 C26A 103.8(5) . . ?
C27A C25 C26A 110.2(8) . . ?
C27B C25 H25 114.7 . . ?
C21 C25 H25 111.7 . . ?
C26B C25 H25 82.7 . . ?
C27A C25 H25 111.7 . . ?
C26A C25 H25 111.7 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O1 C28 C33 121.4(3) . . ?
O1 C28 C29 121.6(2) . . ?
C33 C28 C29 116.9(2) . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 C34 121.0(2) . . ?
C28 C29 C34 119.2(2) . . ?
C29 C30 C31 123.2(3) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C32 C31 C30 116.8(3) . . ?
C32 C31 C38 121.6(3) . . ?
C30 C31 C38 121.6(3) . . ?
C31 C32 C33 123.7(3) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C28 119.3(3) . . ?
C32 C33 C39A 121.2(3) . . ?
C28 C33 C39A 118.9(3) . . ?
C32 C33 C39B 117.2(3) . . ?
C28 C33 C39B 120.1(3) . . ?
C37 C34 C36 109.5(3) . . ?
C37 C34 C35 107.9(3) . . ?
C36 C34 C35 106.7(2) . . ?
C37 C34 C29 109.0(2) . . ?
C36 C34 C29 111.0(2) . . ?
C35 C34 C29 112.7(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C38 H38A 109.5 . . ?
C31 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C31 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39A C42A 111.4(3) . . ?
C33 C39A C40A 109.3(4) . . ?
C42A C39A C40A 108.5(4) . . ?
C33 C39A C41A 111.5(4) . . ?
C42A C39A C41A 105.2(4) . . ?
C40A C39A C41A 110.7(4) . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39A C42A H42A 109.5 . . ?
C39A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C39A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40B C39B C42B 112.6(4) . . ?
C40B C39B C41B 116.3(6) . . ?
C42B C39B C41B 102.8(7) . . ?
C40B C39B C33 112.6(2) . . ?
C42B C39B C33 113.6(6) . . ?
C41B C39B C33 97.9(6) . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C39B C42B H42D 109.5 . . ?
C39B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C39B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
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
N1 C1 1.309(3) . ?
N1 C4B 1.399(9) . ?
N1 C2 1.478(3) . ?
N1 C4A 1.478(9) . ?
N2 C1 1.321(3) . ?
N2 C16 1.446(3) . ?
N2 C3 1.477(3) . ?
O1 C28 1.303(3) . ?
C1 H1 1.00(3) . ?
C2 C3 1.519(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4A C9A 1.397(11) . ?
C4A C5A 1.417(11) . ?
C5A C6A 1.407(9) . ?
C5A C10 1.688(9) . ?
C6A C7A 1.382(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.388(8) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.411(10) . ?
C8A H8A 0.9500 . ?
C9A C13 1.395(9) . ?
C4B C5B 1.383(11) . ?
C4B C9B 1.392(11) . ?
C5B C10 1.347(9) . ?
C5B C6B 1.400(9) . ?
C6B C7B 1.378(9) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.389(9) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.409(10) . ?
C8B H8B 0.9500 . ?
C9B C13 1.626(9) . ?
C10 C12A 1.499(10) . ?
C10 C11B 1.557(10) . ?
C10 C11A 1.597(10) . ?
C10 C12B 1.620(10) . ?
C10 H10 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14A 1.448(11) . ?
C13 C15B 1.542(9) . ?
C13 C15A 1.586(10) . ?
C13 C14B 1.636(11) . ?
C13 H13 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C21 1.398(4) . ?
C16 C17 1.402(4) . ?
C17 C18 1.388(4) . ?
C17 C22 1.512(4) . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.519(4) . ?
C22 C24 1.524(4) . ?
C22 C23 1.534(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27B 1.519(12) . ?
C25 C26B 1.521(10) . ?
C25 C27A 1.527(12) . ?
C25 C26A 1.565(10) . ?
C25 H25 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 C33 1.435(4) . ?
C28 C29 1.437(4) . ?
C29 C30 1.384(4) . ?
C29 C34 1.547(4) . ?
C30 C31 1.394(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(4) . ?
C31 C38 1.507(4) . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C39A 1.503(5) . ?
C33 C39B 1.685(5) . ?
C34 C37 1.525(4) . ?
C34 C36 1.531(4) . ?
C34 C35 1.535(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39A C42A 1.524(6) . ?
C39A C40A 1.549(6) . ?
C39A C41A 1.558(7) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C39B C40B 1.4486 . ?
C39B C42B 1.557(11) . ?
C39B C41B 1.559(12) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O1 1.00(3) 1.89(3) 2.886(3) 175(2) 3_645
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4B N1 C1 N2 -174.8(7) . . . . ?
C2 N1 C1 N2 3.6(3) . . . . ?
C4A N1 C1 N2 179.5(7) . . . . ?
C16 N2 C1 N1 165.8(2) . . . . ?
C3 N2 C1 N1 6.0(3) . . . . ?
C1 N1 C2 C3 -11.0(3) . . . . ?
C4B N1 C2 C3 167.5(6) . . . . ?
C4A N1 C2 C3 172.7(6) . . . . ?
C1 N2 C3 C2 -12.4(3) . . . . ?
C16 N2 C3 C2 -173.6(2) . . . . ?
N1 C2 C3 N2 13.2(3) . . . . ?
C1 N1 C4A C9A -79(2) . . . . ?
C4B N1 C4A C9A -144(27) . . . . ?
C2 N1 C4A C9A 97(2) . . . . ?
C1 N1 C4A C5A 99.9(19) . . . . ?
C4B N1 C4A C5A 35(23) . . . . ?
C2 N1 C4A C5A -85(2) . . . . ?
C9A C4A C5A C6A -4(3) . . . . ?
N1 C4A C5A C6A 177.1(17) . . . . ?
C9A C4A C5A C10 172(2) . . . . ?
N1 C4A C5A C10 -7(2) . . . . ?
C4A C5A C6A C7A 2.5(16) . . . . ?
C10 C5A C6A C7A -172.5(9) . . . . ?
C5A C6A C7A C8A -0.2(13) . . . . ?
C6A C7A C8A C9A -0.5(12) . . . . ?
C5A C4A C9A C13 174.2(14) . . . . ?
N1 C4A C9A C13 -7(3) . . . . ?
C5A C4A C9A C8A 4(3) . . . . ?
N1 C4A C9A C8A -177.6(13) . . . . ?
C7A C8A C9A C13 -172.9(9) . . . . ?
C7A C8A C9A C4A -1(2) . . . . ?
C1 N1 C4B C5B 95.5(18) . . . . ?
C2 N1 C4B C5B -82.7(18) . . . . ?
C4A N1 C4B C5B -146(27) . . . . ?
C1 N1 C4B C9B -94(2) . . . . ?
C2 N1 C4B C9B 88(2) . . . . ?
C4A N1 C4B C9B 24(23) . . . . ?
C9B C4B C5B C10 -174.7(19) . . . . ?
N1 C4B C5B C10 -5(3) . . . . ?
C9B C4B C5B C6B 5(3) . . . . ?
N1 C4B C5B C6B 174.5(15) . . . . ?
C10 C5B C6B C7B 177.1(8) . . . . ?
C4B C5B C6B C7B -2.5(17) . . . . ?
C5B C6B C7B C8B 0.9(12) . . . . ?
C6B C7B C8B C9B -1.2(13) . . . . ?
C5B C4B C9B C8B -5(3) . . . . ?
N1 C4B C9B C8B -174.0(16) . . . . ?
C5B C4B C9B C13 -177.5(16) . . . . ?
N1 C4B C9B C13 13(3) . . . . ?
C7B C8B C9B C4B 3(2) . . . . ?
C7B C8B C9B C13 175.0(10) . . . . ?
C4B C5B C10 C12A -125.3(17) . . . . ?
C6B C5B C10 C12A 55.2(10) . . . . ?
C4B C5B C10 C11B 124.1(18) . . . . ?
C6B C5B C10 C11B -55.5(13) . . . . ?
C4B C5B C10 C11A 120.1(17) . . . . ?
C6B C5B C10 C11A -59.4(9) . . . . ?
C4B C5B C10 C12B -98.1(17) . . . . ?
C6B C5B C10 C12B 82.4(9) . . . . ?
C4B C5B C10 C5A 156(8) . . . . ?
C6B C5B C10 C5A -23(6) . . . . ?
C6A C5A C10 C5B 154(8) . . . . ?
C4A C5A C10 C5B -21(7) . . . . ?
C6A C5A C10 C12A 50.9(13) . . . . ?
C4A C5A C10 C12A -124.2(13) . . . . ?
C6A C5A C10 C11B -54.7(14) . . . . ?
C4A C5A C10 C11B 130.2(14) . . . . ?
C6A C5A C10 C11A -61.0(12) . . . . ?
C4A C5A C10 C11A 123.9(13) . . . . ?
C6A C5A C10 C12B 76.2(12) . . . . ?
C4A C5A C10 C12B -98.9(14) . . . . ?
C4A C9A C13 C14A 141(2) . . . . ?
C8A C9A C13 C14A -47.6(11) . . . . ?
C4A C9A C13 C15B -116(2) . . . . ?
C8A C9A C13 C15B 54.6(13) . . . . ?
C4A C9A C13 C15A -98(2) . . . . ?
C8A C9A C13 C15A 73.3(10) . . . . ?
C4A C9A C13 C9B -77(9) . . . . ?
C8A C9A C13 C9B 94(9) . . . . ?
C4A C9A C13 C14B 117(2) . . . . ?
C8A C9A C13 C14B -71.9(11) . . . . ?
C4B C9B C13 C9A 89(9) . . . . ?
C8B C9B C13 C9A -83(9) . . . . ?
C4B C9B C13 C14A 128.3(18) . . . . ?
C8B C9B C13 C14A -43.3(14) . . . . ?
C4B C9B C13 C15B -128.3(18) . . . . ?
C8B C9B C13 C15B 60.1(14) . . . . ?
C4B C9B C13 C15A -111.6(18) . . . . ?
C8B C9B C13 C15A 76.8(12) . . . . ?
C4B C9B C13 C14B 103.5(18) . . . . ?
C8B C9B C13 C14B -68.2(13) . . . . ?
C1 N2 C16 C21 -55.7(4) . . . . ?
C3 N2 C16 C21 102.2(3) . . . . ?
C1 N2 C16 C17 128.3(3) . . . . ?
C3 N2 C16 C17 -73.8(3) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
N2 C16 C17 C18 175.5(2) . . . . ?
C21 C16 C17 C22 -178.6(3) . . . . ?
N2 C16 C17 C22 -2.7(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C22 C17 C18 C19 178.4(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?
C19 C20 C21 C25 -178.3(3) . . . . ?
C17 C16 C21 C20 0.5(4) . . . . ?
N2 C16 C21 C20 -175.3(3) . . . . ?
C17 C16 C21 C25 178.4(3) . . . . ?
N2 C16 C21 C25 2.6(4) . . . . ?
C18 C17 C22 C24 -68.4(3) . . . . ?
C16 C17 C22 C24 109.7(3) . . . . ?
C18 C17 C22 C23 54.4(4) . . . . ?
C16 C17 C22 C23 -127.4(3) . . . . ?
C20 C21 C25 C27B -37.0(8) . . . . ?
C16 C21 C25 C27B 145.2(8) . . . . ?
C20 C21 C25 C26B 94.9(6) . . . . ?
C16 C21 C25 C26B -82.9(6) . . . . ?
C20 C21 C25 C27A -50.2(7) . . . . ?
C16 C21 C25 C27A 131.9(7) . . . . ?
C20 C21 C25 C26A 66.5(6) . . . . ?
C16 C21 C25 C26A -111.4(6) . . . . ?
O1 C28 C29 C30 175.2(2) . . . . ?
C33 C28 C29 C30 -6.1(4) . . . . ?
O1 C28 C29 C34 -5.1(4) . . . . ?
C33 C28 C29 C34 173.6(3) . . . . ?
C28 C29 C30 C31 3.1(4) . . . . ?
C34 C29 C30 C31 -176.6(3) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C29 C30 C31 C38 -178.9(3) . . . . ?
C30 C31 C32 C33 -1.9(4) . . . . ?
C38 C31 C32 C33 178.0(3) . . . . ?
C31 C32 C33 C28 -1.3(4) . . . . ?
C31 C32 C33 C39A -172.3(3) . . . . ?
C31 C32 C33 C39B 158.0(4) . . . . ?
O1 C28 C33 C32 -176.0(3) . . . . ?
C29 C28 C33 C32 5.2(4) . . . . ?
O1 C28 C33 C39A -4.9(5) . . . . ?
C29 C28 C33 C39A 176.4(3) . . . . ?
O1 C28 C33 C39B 25.3(5) . . . . ?
C29 C28 C33 C39B -153.5(4) . . . . ?
C30 C29 C34 C37 120.9(3) . . . . ?
C28 C29 C34 C37 -58.9(3) . . . . ?
C30 C29 C34 C36 -118.4(3) . . . . ?
C28 C29 C34 C36 61.8(3) . . . . ?
C30 C29 C34 C35 1.2(4) . . . . ?
C28 C29 C34 C35 -178.6(3) . . . . ?
C32 C33 C39A C42A -7.4(5) . . . . ?
C28 C33 C39A C42A -178.4(3) . . . . ?
C39B C33 C39A C42A 81.5(5) . . . . ?
C32 C33 C39A C40A -127.4(4) . . . . ?
C28 C33 C39A C40A 61.6(5) . . . . ?
C39B C33 C39A C40A -38.4(5) . . . . ?
C32 C33 C39A C41A 109.8(4) . . . . ?
C28 C33 C39A C41A -61.1(5) . . . . ?
C39B C33 C39A C41A -161.2(7) . . . . ?
C32 C33 C39B C40B -117.1(2) . . . . ?
C28 C33 C39B C40B 42.0(3) . . . . ?
C39A C33 C39B C40B 137.0(5) . . . . ?
C32 C33 C39B C42B 12.4(6) . . . . ?
C28 C33 C39B C42B 171.5(5) . . . . ?
C39A C33 C39B C42B -93.4(7) . . . . ?
C32 C33 C39B C41B 120.1(6) . . . . ?
C28 C33 C39B C41B -80.8(6) . . . . ?
C39A C33 C39B C41B 14.3(7) . . . . ?
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1 PubChem 139190632
