#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:48:26 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134125.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_7134125
loop_
_publ_author_name
'Yoo, Jeong Yeon'
'Kim, Chanwoo'
'Kwon, Ji Hoon'
'Cho, Hana'
'Jeong, Kiyoung'
'Park, Wonwoo'
'Kim, Younghun'
'Lee, Dongwhan'
'Park, Seung Bum'
_publ_section_title
;
 Rational design strategies for innovative small-molecule scaffolds
 inspired by three pivotal protein secondary structures.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2285
_journal_page_last               2288
_journal_paper_doi               10.1039/d4cc06630h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C17 H28 N6 O2, H2 O'
_chemical_formula_sum            'C17 H30 N6 O3'
_chemical_formula_weight         366.47
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-08 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                114.680(2)
_cell_angle_beta                 111.139(2)
_cell_angle_gamma                91.753(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4842(6)
_cell_length_b                   10.3978(7)
_cell_length_c                   11.3997(8)
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.251
_cell_measurement_theta_min      2.157
_cell_volume                     930.73(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.268
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1545 before and 0.0837 after correction.
The Ratio of minimum to maximum transmission is 0.8157.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0722
_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)+(0.0482P)²+1.2793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3089
_reflns_number_total             4629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06630h2.cif
_cod_data_source_block           JY-03-091
_cod_depositor_comments
'Adding full bibliography for 7134125--7134127.cif.'
_cod_database_code               7134125
_shelx_shelxl_version_number     2018/3
_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_max   0.993
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O001 O 0.7640(2) 0.3728(2) 0.33321(18) 0.0297(4) Uani 1 1 d . . . . .
O002 O 0.7843(2) 0.83408(19) 0.69777(19) 0.0305(4) Uani 1 1 d . . . . .
O003 O 0.8063(2) 1.0748(2) 0.9457(2) 0.0357(5) Uani 1 1 d . . . . .
N004 N 0.5070(2) 0.3557(2) 0.2376(2) 0.0240(4) Uani 1 1 d . . . . .
N005 N 0.2977(2) 0.4617(2) -0.0941(2) 0.0230(4) Uani 1 1 d . . . . .
N006 N 0.2056(2) 0.6492(2) 0.2603(2) 0.0244(5) Uani 1 1 d . . . . .
N007 N 0.2206(2) 0.6518(2) 0.0619(2) 0.0233(4) Uani 1 1 d . . . . .
N008 N 0.3625(2) 0.2662(2) -0.0563(2) 0.0251(5) Uani 1 1 d . . . . .
N009 N 1.0308(3) 0.8073(2) 0.7500(2) 0.0289(5) Uani 1 1 d . . . . .
C00A C 0.3201(3) 0.3962(2) -0.0103(2) 0.0208(5) Uani 1 1 d . . . . .
C00B C 0.3026(3) 0.4597(2) 0.1186(2) 0.0197(5) Uani 1 1 d . . . . .
C00C C 0.3682(3) 0.4139(3) 0.2350(3) 0.0233(5) Uani 1 1 d . . . . .
C00D C 0.2409(3) 0.5846(2) 0.1448(2) 0.0203(5) Uani 1 1 d . . . . .
C00E C 0.8837(3) 0.7774(3) 0.6607(3) 0.0238(5) Uani 1 1 d . . . . .
C00F C 0.2549(3) 0.5873(3) -0.0488(3) 0.0241(5) Uani 1 1 d . . . . .
C00G C 0.6523(3) 0.4316(3) 0.3285(2) 0.0234(5) Uani 1 1 d . . . . .
C00H C 0.1243(3) 0.5622(3) 0.2981(3) 0.0286(6) Uani 1 1 d . . . . .
C00I C 0.6744(3) 0.5906(3) 0.4270(3) 0.0250(5) Uani 1 1 d . . . . .
C00J C 0.3434(3) 0.1677(3) 0.0002(3) 0.0289(6) Uani 1 1 d . . . . .
C00K C 0.8439(3) 0.6698(3) 0.5078(3) 0.0297(6) Uani 1 1 d . . . . .
C00L C 0.3952(3) 0.2104(3) -0.1816(3) 0.0329(6) Uani 1 1 d . . . . .
C00M C 0.1951(3) 0.8028(3) 0.3130(3) 0.0339(6) Uani 1 1 d . . . . .
C00N C 0.4801(3) 0.2025(3) 0.1375(3) 0.0298(6) Uani 1 1 d . . . . .
C00O C 0.0288(3) 0.8255(4) 0.2470(3) 0.0380(7) Uani 1 1 d . . . . .
C00P C 0.4217(4) 0.8605(4) 0.5380(3) 0.0422(7) Uani 1 1 d . . . . .
C00Q C 0.2606(4) 0.8792(4) 0.4728(3) 0.0426(7) Uani 1 1 d . . . . .
H00C H 0.394(3) 0.501(3) 0.327(3) 0.017(6) Uiso 1 1 d . . . . .
H00F H 0.245(3) 0.635(3) -0.108(3) 0.022(6) Uiso 1 1 d . . . . .
H00E H 0.100(3) 0.462(3) 0.232(3) 0.018(6) Uiso 1 1 d . . . . .
H00D H 0.293(3) 0.339(3) 0.229(3) 0.021(6) Uiso 1 1 d . . . . .
H00K H 0.336(3) 0.072(3) -0.067(3) 0.028(7) Uiso 1 1 d . . . . .
H00I H 0.617(3) 0.636(3) 0.374(3) 0.031(7) Uiso 1 1 d . . . . .
H00S H 0.576(3) 0.185(3) 0.119(3) 0.025(7) Uiso 1 1 d . . . . .
H00M H 0.908(3) 0.600(3) 0.506(3) 0.035(8) Uiso 1 1 d . . . . .
H00J H 0.631(3) 0.595(3) 0.496(3) 0.032(7) Uiso 1 1 d . . . . .
H00O H 0.442(4) 0.291(4) -0.191(3) 0.047(9) Uiso 1 1 d . . . . .
H00G H 0.189(3) 0.574(3) 0.395(3) 0.033(8) Uiso 1 1 d . . . . .
H00L H 0.240(3) 0.169(3) 0.013(3) 0.032(7) Uiso 1 1 d . . . . .
H00P H 0.467(3) 0.148(3) -0.172(3) 0.036(8) Uiso 1 1 d . . . . .
H00T H 0.458(3) 0.143(3) 0.176(3) 0.031(7) Uiso 1 1 d . . . . .
H00X H 0.426(4) 0.758(4) 0.531(3) 0.045(9) Uiso 1 1 d . . . . .
H00 H 0.811(4) 1.002(4) 0.868(4) 0.066(12) Uiso 1 1 d . . . . .
H00U H -0.031(4) 0.780(4) 0.279(4) 0.053(10) Uiso 1 1 d . . . . .
H00A H 1.092(4) 0.758(3) 0.720(3) 0.037(8) Uiso 1 1 d . . . . .
H00H H 0.024(4) 0.591(3) 0.298(3) 0.039(8) Uiso 1 1 d . . . . .
H00V H 0.025(4) 0.930(4) 0.290(4) 0.066(11) Uiso 1 1 d . . . . .
H00Y H 0.477(5) 0.931(4) 0.647(5) 0.075(12) Uiso 1 1 d . . . . .
H00Q H 0.297(4) 0.154(4) -0.270(4) 0.047(9) Uiso 1 1 d . . . . .
H H 0.805(4) 1.151(4) 0.927(4) 0.060(11) Uiso 1 1 d . . . . .
H00N H 0.871(4) 0.727(4) 0.465(3) 0.046(9) Uiso 1 1 d . . . . .
H00W H -0.013(4) 0.771(4) 0.134(4) 0.058(10) Uiso 1 1 d . . . . .
HA H 0.488(4) 0.884(4) 0.490(4) 0.064(11) Uiso 1 1 d . . . . .
H00B H 1.060(4) 0.867(4) 0.846(4) 0.046(9) Uiso 1 1 d . . . . .
H00R H 0.272(3) 0.848(3) 0.288(3) 0.024(7) Uiso 1 1 d . . . . .
H00Z H 0.184(4) 0.840(4) 0.508(4) 0.060(10) Uiso 1 1 d . . . . .
HB H 0.239(5) 0.992(5) 0.494(4) 0.083(13) Uiso 1 1 d . . . . .
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
H00 O003 H 103(3) . . ?
C00C N004 C00N 115.7(2) . . ?
C00G N004 C00C 124.2(2) . . ?
C00G N004 C00N 120.1(2) . . ?
C00F N005 C00A 115.6(2) . . ?
C00D N006 C00H 120.6(2) . . ?
C00D N006 C00M 119.2(2) . . ?
C00H N006 C00M 116.3(2) . . ?
C00F N007 C00D 115.6(2) . . ?
C00A N008 C00J 120.0(2) . . ?
C00A N008 C00L 120.7(2) . . ?
C00L N008 C00J 118.1(2) . . ?
C00E N009 H00A 118(2) . . ?
C00E N009 H00B 119(2) . . ?
H00A N009 H00B 121(3) . . ?
N005 C00A N008 116.2(2) . . ?
N005 C00A C00B 121.9(2) . . ?
N008 C00A C00B 121.9(2) . . ?
C00A C00B C00C 123.6(2) . . ?
C00D C00B C00A 115.8(2) . . ?
C00D C00B C00C 119.9(2) . . ?
N004 C00C C00B 113.3(2) . . ?
N004 C00C H00C 109.1(14) . . ?
N004 C00C H00D 106.6(14) . . ?
C00B C00C H00C 107.4(14) . . ?
C00B C00C H00D 113.6(15) . . ?
H00C C00C H00D 107(2) . . ?
N006 C00D C00B 121.3(2) . . ?
N007 C00D N006 116.8(2) . . ?
N007 C00D C00B 121.8(2) . . ?
O002 C00E N009 122.8(2) . . ?
O002 C00E C00K 121.3(2) . . ?
N009 C00E C00K 115.9(2) . . ?
N005 C00F H00F 114.1(15) . . ?
N007 C00F N005 128.5(2) . . ?
N007 C00F H00F 117.4(15) . . ?
O001 C00G N004 121.0(2) . . ?
O001 C00G C00I 120.9(2) . . ?
N004 C00G C00I 118.1(2) . . ?
N006 C00H H00E 110.9(15) . . ?
N006 C00H H00G 110.9(16) . . ?
N006 C00H H00H 111.2(17) . . ?
H00E C00H H00G 108(2) . . ?
H00E C00H H00H 108(2) . . ?
H00G C00H H00H 108(2) . . ?
C00G C00I C00K 113.0(2) . . ?
C00G C00I H00I 109.4(17) . . ?
C00G C00I H00J 107.0(16) . . ?
C00K C00I H00I 110.2(17) . . ?
C00K C00I H00J 109.2(16) . . ?
H00I C00I H00J 108(2) . . ?
N008 C00J C00N 111.8(2) . . ?
N008 C00J H00K 108.5(17) . . ?
N008 C00J H00L 110.1(16) . . ?
C00N C00J H00K 108.2(17) . . ?
C00N C00J H00L 111.3(16) . . ?
H00K C00J H00L 107(2) . . ?
C00E C00K C00I 113.0(2) . . ?
C00E C00K H00M 109.2(18) . . ?
C00E C00K H00N 105.6(19) . . ?
C00I C00K H00M 109.1(18) . . ?
C00I C00K H00N 111.4(19) . . ?
H00M C00K H00N 109(3) . . ?
N008 C00L H00O 110.9(19) . . ?
N008 C00L H00P 107.5(18) . . ?
N008 C00L H00Q 110.5(18) . . ?
H00O C00L H00P 110(3) . . ?
H00O C00L H00Q 108(3) . . ?
H00P C00L H00Q 110(3) . . ?
N006 C00M C00O 113.5(2) . . ?
N006 C00M C00Q 110.8(2) . . ?
N006 C00M H00R 104.4(15) . . ?
C00O C00M H00R 111.3(15) . . ?
C00Q C00M C00O 111.3(2) . . ?
C00Q C00M H00R 104.9(15) . . ?
N004 C00N C00J 109.4(2) . . ?
N004 C00N H00S 108.6(15) . . ?
N004 C00N H00T 110.0(17) . . ?
C00J C00N H00S 109.4(15) . . ?
C00J C00N H00T 109.1(17) . . ?
H00S C00N H00T 110(2) . . ?
C00M C00O H00U 104(2) . . ?
C00M C00O H00V 111(2) . . ?
C00M C00O H00W 109.1(19) . . ?
H00U C00O H00V 106(3) . . ?
H00U C00O H00W 111(3) . . ?
H00V C00O H00W 116(3) . . ?
C00Q C00P H00X 113.6(18) . . ?
C00Q C00P H00Y 113(2) . . ?
C00Q C00P HA 109(2) . . ?
H00X C00P H00Y 104(3) . . ?
H00X C00P HA 110(3) . . ?
H00Y C00P HA 107(3) . . ?
C00M C00Q H00Z 109.5(19) . . ?
C00M C00Q HB 101(2) . . ?
C00P C00Q C00M 112.0(3) . . ?
C00P C00Q H00Z 111.2(19) . . ?
C00P C00Q HB 120(2) . . ?
H00Z C00Q HB 102(3) . . ?
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
O001 C00G 1.236(3) . ?
O002 C00E 1.236(3) . ?
O003 H00 0.91(4) . ?
O003 H 0.90(4) . ?
N004 C00C 1.461(3) . ?
N004 C00G 1.348(3) . ?
N004 C00N 1.467(3) . ?
N005 C00A 1.352(3) . ?
N005 C00F 1.326(3) . ?
N006 C00D 1.374(3) . ?
N006 C00H 1.457(3) . ?
N006 C00M 1.475(3) . ?
N007 C00D 1.359(3) . ?
N007 C00F 1.323(3) . ?
N008 C00A 1.362(3) . ?
N008 C00J 1.456(3) . ?
N008 C00L 1.453(3) . ?
N009 C00E 1.329(3) . ?
N009 H00A 0.85(3) . ?
N009 H00B 0.93(4) . ?
C00A C00B 1.412(3) . ?
C00B C00C 1.524(3) . ?
C00B C00D 1.403(3) . ?
C00C H00C 0.99(3) . ?
C00C H00D 1.00(3) . ?
C00E C00K 1.517(3) . ?
C00F H00F 0.98(3) . ?
C00G C00I 1.515(3) . ?
C00H H00E 0.96(3) . ?
C00H H00G 1.01(3) . ?
C00H H00H 1.00(3) . ?
C00I C00K 1.526(4) . ?
C00I H00I 0.95(3) . ?
C00I H00J 1.00(3) . ?
C00J C00N 1.516(4) . ?
C00J H00K 0.95(3) . ?
C00J H00L 1.04(3) . ?
C00K H00M 0.96(3) . ?
C00K H00N 0.99(3) . ?
C00L H00O 1.00(3) . ?
C00L H00P 0.96(3) . ?
C00L H00Q 1.01(3) . ?
C00M C00O 1.558(4) . ?
C00M C00Q 1.510(4) . ?
C00M H00R 1.04(3) . ?
C00N H00S 1.01(3) . ?
C00N H00T 0.94(3) . ?
C00O H00U 0.98(4) . ?
C00O H00V 0.99(4) . ?
C00O H00W 1.07(4) . ?
C00P C00Q 1.498(4) . ?
C00P H00X 1.04(3) . ?
C00P H00Y 1.05(4) . ?
C00P HA 1.05(4) . ?
C00Q H00Z 1.09(4) . ?
C00Q HB 1.13(4) . ?
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
O001 C00G C00I C00K 10.2(3) . . . . ?
O002 C00E C00K C00I -26.2(4) . . . . ?
N004 C00G C00I C00K -171.0(2) . . . . ?
N005 C00A C00B C00C -162.3(2) . . . . ?
N005 C00A C00B C00D 8.2(3) . . . . ?
N006 C00M C00Q C00P 53.6(4) . . . . ?
N008 C00A C00B C00C 16.8(3) . . . . ?
N008 C00A C00B C00D -172.7(2) . . . . ?
N008 C00J C00N N004 53.4(3) . . . . ?
N009 C00E C00K C00I 154.7(2) . . . . ?
C00A N005 C00F N007 -5.4(4) . . . . ?
C00A N008 C00J C00N -85.1(3) . . . . ?
C00A C00B C00C N004 28.3(3) . . . . ?
C00A C00B C00D N006 174.3(2) . . . . ?
C00A C00B C00D N007 -9.2(3) . . . . ?
C00C N004 C00G O001 174.0(2) . . . . ?
C00C N004 C00G C00I -4.8(3) . . . . ?
C00C N004 C00N C00J 37.4(3) . . . . ?
C00C C00B C00D N006 -14.8(3) . . . . ?
C00C C00B C00D N007 161.7(2) . . . . ?
C00D N006 C00M C00O 91.7(3) . . . . ?
C00D N006 C00M C00Q -142.1(2) . . . . ?
C00D N007 C00F N005 4.4(4) . . . . ?
C00D C00B C00C N004 -141.8(2) . . . . ?
C00F N005 C00A N008 179.3(2) . . . . ?
C00F N005 C00A C00B -1.5(3) . . . . ?
C00F N007 C00D N006 -179.8(2) . . . . ?
C00F N007 C00D C00B 3.5(3) . . . . ?
C00G N004 C00C C00B 100.4(3) . . . . ?
C00G N004 C00N C00J -145.5(2) . . . . ?
C00G C00I C00K C00E -140.1(2) . . . . ?
C00H N006 C00D N007 138.6(2) . . . . ?
C00H N006 C00D C00B -44.7(3) . . . . ?
C00H N006 C00M C00O -66.2(3) . . . . ?
C00H N006 C00M C00Q 59.9(3) . . . . ?
C00J N008 C00A N005 -161.1(2) . . . . ?
C00J N008 C00A C00B 19.7(3) . . . . ?
C00L N008 C00A N005 5.6(3) . . . . ?
C00L N008 C00A C00B -173.6(2) . . . . ?
C00L N008 C00J C00N 107.9(3) . . . . ?
C00M N006 C00D N007 -18.4(3) . . . . ?
C00M N006 C00D C00B 158.3(2) . . . . ?
C00N N004 C00C C00B -82.6(3) . . . . ?
C00N N004 C00G O001 -2.9(4) . . . . ?
C00N N004 C00G C00I 178.3(2) . . . . ?
C00O C00M C00Q C00P -179.1(3) . . . . ?
