 
data_7c
 
_audit_creation_method            'SHELXL-2019/3'
_shelx_SHELXL_version_number      '2019/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C20 H35 N3 O3'
_chemical_formula_sum
 'C20 H35 N3 O3' 
_chemical_formula_weight          365.51

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    9.24997(15)
_cell_length_b                    9.83807(16)
_cell_length_c                    11.71212(19)
_cell_angle_alpha                 96.4770(14)
_cell_angle_beta                  97.6702(14)
_cell_angle_gamma                 95.2855(14)
_cell_volume                      1043.31(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     110.00(10)
_cell_measurement_reflns_used     28666
_cell_measurement_theta_min       3.8190
_cell_measurement_theta_max       71.9930
 
_exptl_crystal_description        'small block'
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.163          
_exptl_crystal_F_000              400
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.120
_exptl_crystal_size_mid           0.107
_exptl_crystal_size_min           0.085
_exptl_absorpt_coefficient_mu     0.623
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.947
_exptl_absorpt_correction_T_max   0.959
_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min           0.843
_oxdiff_exptl_absorpt_empirical_full_max           1.728
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       110(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Rotating-anode X-ray tube'
_diffrn_radiation_monochromator   mirror
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'XtaLAB Synergy R, HyPix'
_diffrn_detector                  'Hybrid Pixel Array Detector'
_diffrn_detector_type             HyPix
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  10.0000
_diffrn_reflns_number             45315
_diffrn_reflns_av_unetI/netI      0.0090
_diffrn_reflns_av_R_equivalents   0.0205
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          3.839
_diffrn_reflns_theta_max          71.883
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              4098
_reflns_number_gt                 3935
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction         'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution     'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2019/3 (Sheldrick, 2018)'
_computing_molecular_graphics     'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material   'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²+0.3503P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef        0.0022(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          4098
_refine_ls_number_parameters      243
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0329
_refine_ls_R_factor_gt            0.0317
_refine_ls_wR_factor_ref          0.0788
_refine_ls_wR_factor_gt           0.0780
_refine_ls_goodness_of_fit_ref    1.021
_refine_ls_restrained_S_all       1.021
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
C1 C 0.97891(13) 0.72368(13) 0.02158(10) 0.0339(3) Uani 1 1 d . . . . .
H1A H 1.034928 0.813205 0.050427 0.051 Uiso 1 1 calc R U . . .
H1B H 0.971165 0.707850 -0.063244 0.051 Uiso 1 1 calc R U . . .
H1C H 1.029120 0.650911 0.055304 0.051 Uiso 1 1 calc R U . . .
C2 C 0.73587(13) 0.58317(11) 0.02287(9) 0.0315(2) Uani 1 1 d . . . . .
H2A H 0.791458 0.511725 0.053388 0.047 Uiso 1 1 calc R U . . .
H2B H 0.714101 0.563570 -0.061931 0.047 Uiso 1 1 calc R U . . .
H2C H 0.643838 0.584359 0.055664 0.047 Uiso 1 1 calc R U . . .
C3 C 0.74626(12) 0.83415(11) 0.00395(9) 0.0281(2) Uani 1 1 d . . . . .
H3A H 0.650090 0.835686 0.030185 0.042 Uiso 1 1 calc R U . . .
H3B H 0.733101 0.815323 -0.080975 0.042 Uiso 1 1 calc R U . . .
H3C H 0.804199 0.923588 0.028989 0.042 Uiso 1 1 calc R U . . .
C4 C 0.82596(11) 0.72226(10) 0.05613(8) 0.0232(2) Uani 1 1 d . . . . .
C5 C 0.89705(10) 0.68565(10) 0.25821(8) 0.0201(2) Uani 1 1 d . . . . .
C6 C 0.94115(11) 0.65255(10) 0.46021(8) 0.0205(2) Uani 1 1 d . . . . .
H6A H 1.027420 0.610202 0.436724 0.025 Uiso 1 1 calc R U . . .
H6B H 0.866061 0.577714 0.469462 0.025 Uiso 1 1 calc R U . . .
C7 C 0.98598(10) 0.74461(10) 0.57504(8) 0.0203(2) Uani 1 1 d . . . . .
H7A H 1.067951 0.813485 0.567261 0.024 Uiso 1 1 calc R U . . .
H7B H 1.021724 0.688021 0.635450 0.024 Uiso 1 1 calc R U . . .
C8 C 0.85900(10) 0.81978(9) 0.61421(8) 0.0196(2) Uani 1 1 d . . . . .
C9 C 0.79749(11) 0.89773(9) 0.51485(8) 0.0208(2) Uani 1 1 d . . . . .
H9A H 0.708581 0.937828 0.535263 0.025 Uiso 1 1 calc R U . . .
H9B H 0.871125 0.974632 0.507350 0.025 Uiso 1 1 calc R U . . .
C10 C 0.75848(11) 0.80777(10) 0.39818(8) 0.0210(2) Uani 1 1 d . . . . .
H10A H 0.672070 0.741351 0.400500 0.025 Uiso 1 1 calc R U . . .
H10B H 0.732105 0.866146 0.336704 0.025 Uiso 1 1 calc R U . . .
C11 C 0.91719(12) 0.92311(10) 0.72257(9) 0.0261(2) Uani 1 1 d . . . . .
H11A H 0.836034 0.969780 0.748618 0.039 Uiso 1 1 calc R U . . .
H11B H 0.991493 0.991277 0.703658 0.039 Uiso 1 1 calc R U . . .
H11C H 0.961174 0.874208 0.784578 0.039 Uiso 1 1 calc R U . . .
C12 C 0.74084(10) 0.71739(9) 0.64384(8) 0.01877(19) Uani 1 1 d . . . . .
C13 C 0.76005(11) 0.59115(9) 0.68757(8) 0.0195(2) Uani 1 1 d . . . . .
H13 H 0.848349 0.549779 0.702512 0.023 Uiso 1 1 calc R U . . .
C14 C 0.62072(10) 0.54212(9) 0.70345(8) 0.0191(2) Uani 1 1 d . . . . .
C15 C 0.37330(11) 0.62965(11) 0.68280(9) 0.0246(2) Uani 1 1 d . . . . .
H15A H 0.330506 0.532446 0.674747 0.029 Uiso 1 1 calc R U . . .
H15B H 0.322282 0.673083 0.618917 0.029 Uiso 1 1 calc R U . . .
C16 C 0.34598(12) 0.70270(12) 0.79828(10) 0.0300(2) Uani 1 1 d . . . . .
H16A H 0.242029 0.679540 0.807336 0.036 Uiso 1 1 calc R U . . .
H16B H 0.407512 0.667538 0.861901 0.036 Uiso 1 1 calc R U . . .
C17 C 0.37868(15) 0.85767(13) 0.81056(13) 0.0442(3) Uani 1 1 d . . . . .
H17A H 0.480440 0.881754 0.799038 0.066 Uiso 1 1 calc R U . . .
H17B H 0.364551 0.897183 0.888394 0.066 Uiso 1 1 calc R U . . .
H17C H 0.312218 0.894430 0.752204 0.066 Uiso 1 1 calc R U . . .
C18 C 0.66594(11) 0.32332(10) 0.75748(9) 0.0212(2) Uani 1 1 d . . . . .
H18 H 0.764647 0.368843 0.794918 0.025 Uiso 1 1 calc R U . . .
C19 C 0.67934(12) 0.24729(11) 0.64028(9) 0.0280(2) Uani 1 1 d . . . . .
H19A H 0.584770 0.195606 0.606525 0.042 Uiso 1 1 calc R U . . .
H19B H 0.754115 0.183464 0.649799 0.042 Uiso 1 1 calc R U . . .
H19C H 0.707803 0.313561 0.588620 0.042 Uiso 1 1 calc R U . . .
C20 C 0.60405(12) 0.23104(11) 0.83821(10) 0.0278(2) Uani 1 1 d . . . . .
H20A H 0.601176 0.285065 0.913320 0.042 Uiso 1 1 calc R U . . .
H20B H 0.666404 0.156929 0.849423 0.042 Uiso 1 1 calc R U . . .
H20C H 0.504467 0.191339 0.804189 0.042 Uiso 1 1 calc R U . . .
N1 N 0.88181(9) 0.73232(8) 0.36992(7) 0.02080(18) Uani 1 1 d . . . . .
N2 N 0.60152(9) 0.74450(8) 0.63393(7) 0.02190(18) Uani 1 1 d . . . . .
N3 N 0.52815(9) 0.63362(8) 0.67112(7) 0.02103(18) Uani 1 1 d . . . . .
O1 O 0.83333(8) 0.76343(7) 0.18235(6) 0.02186(16) Uani 1 1 d . . . . .
O2 O 0.96454(8) 0.58868(7) 0.23211(6) 0.02602(17) Uani 1 1 d . . . . .
O3 O 0.56468(7) 0.42777(7) 0.74360(6) 0.02119(16) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
C1 C4 1.5218(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.5172(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.5198(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O1 1.4789(11) . ?
C5 O2 1.2199(12) . ?
C5 O1 1.3487(11) . ?
C5 N1 1.3668(12) . ?
C6 N1 1.4652(12) . ?
C6 C7 1.5193(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5377(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C12 1.5189(13) . ?
C8 C11 1.5361(13) . ?
C8 C9 1.5398(13) . ?
C9 C10 1.5223(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.4708(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N2 1.3325(13) . ?
C12 C13 1.4129(13) . ?
C13 C14 1.3777(13) . ?
C13 H13 0.9500 . ?
C14 N3 1.3488(12) . ?
C14 O3 1.3538(11) . ?
C15 N3 1.4543(12) . ?
C15 C16 1.5215(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5135(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.4608(11) . ?
C18 C20 1.5128(13) . ?
C18 C19 1.5133(14) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N2 N3 1.3747(11) . ?
 
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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C4 C2 109.08(8) . . ?
O1 C4 C3 102.64(7) . . ?
C2 C4 C3 110.69(9) . . ?
O1 C4 C1 111.05(8) . . ?
C2 C4 C1 112.79(9) . . ?
C3 C4 C1 110.13(9) . . ?
O2 C5 O1 124.90(9) . . ?
O2 C5 N1 123.61(9) . . ?
O1 C5 N1 111.45(8) . . ?
N1 C6 C7 110.44(8) . . ?
N1 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 C8 112.55(8) . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C12 C8 C11 108.88(8) . . ?
C12 C8 C7 110.24(7) . . ?
C11 C8 C7 109.35(8) . . ?
C12 C8 C9 110.94(8) . . ?
C11 C8 C9 109.38(8) . . ?
C7 C8 C9 108.03(7) . . ?
C10 C9 C8 113.59(8) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 C9 111.22(8) . . ?
N1 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 112.23(8) . . ?
N2 C12 C8 120.46(8) . . ?
C13 C12 C8 127.26(9) . . ?
C14 C13 C12 103.77(8) . . ?
C14 C13 H13 128.1 . . ?
C12 C13 H13 128.1 . . ?
N3 C14 O3 118.13(8) . . ?
N3 C14 C13 108.33(8) . . ?
O3 C14 C13 133.54(9) . . ?
N3 C15 C16 113.18(9) . . ?
N3 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
N3 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 113.96(10) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C20 105.62(8) . . ?
O3 C18 C19 110.15(8) . . ?
C20 C18 C19 113.15(8) . . ?
O3 C18 H18 109.3 . . ?
C20 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
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 . . ?
C5 N1 C6 116.63(8) . . ?
C5 N1 C10 122.20(8) . . ?
C6 N1 C10 114.72(7) . . ?
C12 N2 N3 104.46(8) . . ?
C14 N3 N2 111.21(8) . . ?
C14 N3 C15 127.09(8) . . ?
N2 N3 C15 121.42(8) . . ?
C5 O1 C4 119.73(7) . . ?
C14 O3 C18 114.57(7) . . ?
 
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
N1 C6 C7 C8 56.39(10) . . . . ?
C6 C7 C8 C12 67.01(10) . . . . ?
C6 C7 C8 C11 -173.31(8) . . . . ?
C6 C7 C8 C9 -54.36(10) . . . . ?
C12 C8 C9 C10 -68.77(10) . . . . ?
C11 C8 C9 C10 171.10(8) . . . . ?
C7 C8 C9 C10 52.17(10) . . . . ?
C8 C9 C10 N1 -51.76(11) . . . . ?
C11 C8 C12 N2 87.42(11) . . . . ?
C7 C8 C12 N2 -152.62(9) . . . . ?
C9 C8 C12 N2 -32.99(12) . . . . ?
C11 C8 C12 C13 -89.81(11) . . . . ?
C7 C8 C12 C13 30.14(13) . . . . ?
C9 C8 C12 C13 149.77(9) . . . . ?
N2 C12 C13 C14 0.23(11) . . . . ?
C8 C12 C13 C14 177.66(9) . . . . ?
C12 C13 C14 N3 0.02(10) . . . . ?
C12 C13 C14 O3 -179.34(10) . . . . ?
N3 C15 C16 C17 70.29(12) . . . . ?
O2 C5 N1 C6 -4.94(14) . . . . ?
O1 C5 N1 C6 177.45(8) . . . . ?
O2 C5 N1 C10 -155.22(9) . . . . ?
O1 C5 N1 C10 27.16(12) . . . . ?
C7 C6 N1 C5 152.00(8) . . . . ?
C7 C6 N1 C10 -55.50(11) . . . . ?
C9 C10 N1 C5 -156.01(8) . . . . ?
C9 C10 N1 C6 53.19(11) . . . . ?
C13 C12 N2 N3 -0.38(11) . . . . ?
C8 C12 N2 N3 -178.00(8) . . . . ?
O3 C14 N3 N2 179.22(8) . . . . ?
C13 C14 N3 N2 -0.26(11) . . . . ?
O3 C14 N3 C15 5.29(14) . . . . ?
C13 C14 N3 C15 -174.19(9) . . . . ?
C12 N2 N3 C14 0.39(10) . . . . ?
C12 N2 N3 C15 174.72(9) . . . . ?
C16 C15 N3 C14 89.12(12) . . . . ?
C16 C15 N3 N2 -84.25(11) . . . . ?
O2 C5 O1 C4 8.00(14) . . . . ?
N1 C5 O1 C4 -174.43(8) . . . . ?
C2 C4 O1 C5 61.94(11) . . . . ?
C3 C4 O1 C5 179.37(8) . . . . ?
C1 C4 O1 C5 -62.97(11) . . . . ?
N3 C14 O3 C18 169.84(8) . . . . ?
C13 C14 O3 C18 -10.84(15) . . . . ?
C20 C18 O3 C14 161.45(8) . . . . ?
C19 C18 O3 C14 -76.04(10) . . . . ?
 
_refine_diff_density_max    0.280
_refine_diff_density_min   -0.190
_refine_diff_density_rms    0.031



