 
data_IR-065_a_pl
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C14 H15 N' 
_chemical_formula_weight          197.27

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    8.77720(10)
_cell_length_b                    14.3162(2)
_cell_length_c                    17.4904(3)
_cell_angle_alpha                 90
_cell_angle_beta                  97.5180(10)
_cell_angle_gamma                 90
_cell_volume                      2178.88(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     14922
_cell_measurement_theta_min       0.505
_cell_measurement_theta_max       1.000
 
_exptl_crystal_description        plate
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.203          
_exptl_crystal_F_000              848
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.026
_exptl_absorpt_coefficient_mu     0.529
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_T_min   0.838
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature 100.00(10) 
_diffrn_ambient_environment N~2~
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_radiation_monochromator mirror
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector 'CCD plate'
_diffrn_detector_type HyPix
_diffrn_measurement_method 'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             14921
_diffrn_reflns_av_unetI/netI      0.0324
_diffrn_reflns_av_R_equivalents   0.0348
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          4.004
_diffrn_reflns_theta_max          77.041
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.949
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.949
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.949
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              4371
_reflns_number_gt                 3959
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_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)+(0.0569P)²+0.9907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          4371
_refine_ls_number_parameters      275
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0522
_refine_ls_R_factor_gt            0.0476
_refine_ls_wR_factor_ref          0.1223
_refine_ls_wR_factor_gt           0.1191
_refine_ls_goodness_of_fit_ref    1.052
_refine_ls_restrained_S_all       1.052
_refine_ls_shift/su_max           0.000
_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
N1 N 0.51550(14) 0.47653(9) 0.39599(8) 0.0302(3) Uani 1 1 d . . . . .
H1 H 0.5449 0.5352 0.4049 0.036 Uiso 1 1 d R U . . .
C1 C 0.36215(16) 0.45774(10) 0.37302(8) 0.0232(3) Uani 1 1 d . . . . .
C2 C 0.25129(16) 0.52716(10) 0.38343(7) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.09545(16) 0.50803(9) 0.36109(7) 0.0224(3) Uani 1 1 d . . . . .
C4 C 0.05040(17) 0.42217(10) 0.32652(8) 0.0252(3) Uani 1 1 d . . . . .
H4 H -0.0553 0.4097 0.3106 0.030 Uiso 1 1 calc R U . . .
C5 C 0.15984(17) 0.35575(10) 0.31559(8) 0.0263(3) Uani 1 1 d . . . . .
H5 H 0.1286 0.2980 0.2918 0.032 Uiso 1 1 calc R U . . .
C6 C 0.31454(17) 0.37228(10) 0.33885(8) 0.0258(3) Uani 1 1 d . . . . .
H6 H 0.3883 0.3256 0.3316 0.031 Uiso 1 1 calc R U . . .
C7 C -0.02771(16) 0.57610(9) 0.37315(8) 0.0227(3) Uani 1 1 d . . . . .
C8 C -0.13611(17) 0.60375(10) 0.31151(8) 0.0273(3) Uani 1 1 d . . . . .
H8 H -0.1276 0.5817 0.2610 0.033 Uiso 1 1 calc R U . . .
C9 C -0.25633(17) 0.66321(11) 0.32317(9) 0.0301(3) Uani 1 1 d . . . . .
H9 H -0.3283 0.6820 0.2806 0.036 Uiso 1 1 calc R U . . .
C10 C -0.27166(17) 0.69514(10) 0.39671(9) 0.0294(3) Uani 1 1 d . . . . .
H10 H -0.3536 0.7359 0.4045 0.035 Uiso 1 1 calc R U . . .
C11 C -0.16638(17) 0.66719(10) 0.45887(9) 0.0277(3) Uani 1 1 d . . . . .
H11 H -0.1773 0.6880 0.5094 0.033 Uiso 1 1 calc R U . . .
C12 C -0.04513(16) 0.60878(10) 0.44709(8) 0.0243(3) Uani 1 1 d . . . . .
H12 H 0.0271 0.5907 0.4898 0.029 Uiso 1 1 calc R U . . .
C13 C 0.63653(17) 0.41393(12) 0.37991(9) 0.0317(3) Uani 1 1 d . . . . .
H13A H 0.6355 0.4084 0.3240 0.047 Uiso 1 1 calc R U . . .
H13B H 0.6201 0.3523 0.4017 0.047 Uiso 1 1 calc R U . . .
H13C H 0.7361 0.4387 0.4031 0.047 Uiso 1 1 calc R U . . .
C14 C 0.30830(16) 0.62129(10) 0.41285(8) 0.0259(3) Uani 1 1 d . . . . .
H14A H 0.3808 0.6459 0.3798 0.039 Uiso 1 1 calc R U . . .
H14B H 0.3600 0.6150 0.4657 0.039 Uiso 1 1 calc R U . . .
H14C H 0.2212 0.6642 0.4122 0.039 Uiso 1 1 calc R U . . .
N1_1 N 0.05906(14) -0.01419(9) 0.40560(8) 0.0291(3) Uani 1 1 d . . . . .
H1_1 H 0.0430 0.0455 0.4142 0.035 Uiso 1 1 d R U . . .
C1_1 C 0.19837(15) -0.03508(10) 0.38120(7) 0.0222(3) Uani 1 1 d . . . . .
C2_1 C 0.31620(15) 0.03345(9) 0.38819(7) 0.0217(3) Uani 1 1 d . . . . .
C3_1 C 0.45885(15) 0.01101(9) 0.36519(7) 0.0210(3) Uani 1 1 d . . . . .
C4_1 C 0.48379(16) -0.07784(10) 0.33535(8) 0.0235(3) Uani 1 1 d . . . . .
H4_1 H 0.5806 -0.0928 0.3197 0.028 Uiso 1 1 calc R U . . .
C5_1 C 0.36759(16) -0.14364(10) 0.32866(8) 0.0246(3) Uani 1 1 d . . . . .
H5_1 H 0.3854 -0.2037 0.3085 0.030 Uiso 1 1 calc R U . . .
C6_1 C 0.22553(16) -0.12310(10) 0.35090(8) 0.0235(3) Uani 1 1 d . . . . .
H6_1 H 0.1464 -0.1688 0.3456 0.028 Uiso 1 1 calc R U . . .
C7_1 C 0.58843(15) 0.07925(9) 0.37061(8) 0.0212(3) Uani 1 1 d . . . . .
C8_1 C 0.64965(16) 0.11929(10) 0.44103(8) 0.0232(3) Uani 1 1 d . . . . .
H8_1 H 0.6043 0.1060 0.4863 0.028 Uiso 1 1 calc R U . . .
C9_1 C 0.77578(16) 0.17823(10) 0.44532(8) 0.0255(3) Uani 1 1 d . . . . .
H9_1 H 0.8165 0.2048 0.4935 0.031 Uiso 1 1 calc R U . . .
C10_1 C 0.84322(16) 0.19881(10) 0.37966(9) 0.0265(3) Uani 1 1 d . . . . .
H10_1 H 0.9288 0.2399 0.3827 0.032 Uiso 1 1 calc R U . . .
C11_1 C 0.78459(17) 0.15896(10) 0.30976(8) 0.0270(3) Uani 1 1 d . . . . .
H11_1 H 0.8306 0.1724 0.2648 0.032 Uiso 1 1 calc R U . . .
C12_1 C 0.65879(16) 0.09946(10) 0.30522(8) 0.0247(3) Uani 1 1 d . . . . .
H12_1 H 0.6200 0.0721 0.2571 0.030 Uiso 1 1 calc R U . . .
C13_1 C -0.07053(16) -0.07716(11) 0.39514(9) 0.0286(3) Uani 1 1 d . . . . .
H13A_1 H -0.0975 -0.0908 0.3401 0.043 Uiso 1 1 calc R U . . .
H13B_1 H -0.1584 -0.0481 0.4150 0.043 Uiso 1 1 calc R U . . .
H13C_1 H -0.0436 -0.1354 0.4232 0.043 Uiso 1 1 calc R U . . .
C14_1 C 0.28156(17) 0.12857(10) 0.41814(9) 0.0279(3) Uani 1 1 d . . . . .
H14A_1 H 0.3661 0.1713 0.4115 0.042 Uiso 1 1 calc R U . . .
H14B_1 H 0.2701 0.1241 0.4730 0.042 Uiso 1 1 calc R U . . .
H14C_1 H 0.1860 0.1523 0.3894 0.042 Uiso 1 1 calc R U . . .
 
 
_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
N1 C1 1.3799(19) . ?
N1 C13 1.4454(19) . ?
N1 H1 0.8862 . ?
C1 C6 1.401(2) . ?
C1 C2 1.4192(19) . ?
C2 C3 1.400(2) . ?
C2 C14 1.5046(19) . ?
C3 C4 1.4037(19) . ?
C3 C7 1.4907(19) . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(2) . ?
C7 C12 1.4023(19) . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1_1 C1_1 1.3796(18) . ?
N1_1 C13_1 1.4441(18) . ?
N1_1 H1_1 0.8818 . ?
C1_1 C6_1 1.400(2) . ?
C1_1 C2_1 1.4192(19) . ?
C2_1 C3_1 1.4016(19) . ?
C2_1 C14_1 1.5043(19) . ?
C3_1 C4_1 1.4029(19) . ?
C3_1 C7_1 1.4929(18) . ?
C4_1 C5_1 1.382(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.385(2) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 C12_1 1.3993(19) . ?
C7_1 C8_1 1.4004(19) . ?
C8_1 C9_1 1.386(2) . ?
C8_1 H8_1 0.9500 . ?
C9_1 C10_1 1.391(2) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.386(2) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C12_1 1.389(2) . ?
C11_1 H11_1 0.9500 . ?
C12_1 H12_1 0.9500 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
 
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 C13 122.42(13) . . ?
C1 N1 H1 119.1 . . ?
C13 N1 H1 114.6 . . ?
N1 C1 C6 121.30(13) . . ?
N1 C1 C2 119.03(13) . . ?
C6 C1 C2 119.67(13) . . ?
C3 C2 C1 119.25(13) . . ?
C3 C2 C14 122.67(12) . . ?
C1 C2 C14 117.91(12) . . ?
C2 C3 C4 120.10(13) . . ?
C2 C3 C7 122.20(12) . . ?
C4 C3 C7 117.70(12) . . ?
C5 C4 C3 120.01(13) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.92(13) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.02(13) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 118.11(13) . . ?
C8 C7 C3 120.58(12) . . ?
C12 C7 C3 121.14(12) . . ?
C9 C8 C7 120.84(13) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.31(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.65(13) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.05(13) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 121.03(13) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1_1 N1_1 C13_1 122.73(12) . . ?
C1_1 N1_1 H1_1 115.5 . . ?
C13_1 N1_1 H1_1 119.1 . . ?
N1_1 C1_1 C6_1 120.94(13) . . ?
N1_1 C1_1 C2_1 119.27(12) . . ?
C6_1 C1_1 C2_1 119.78(12) . . ?
C3_1 C2_1 C1_1 119.02(12) . . ?
C3_1 C2_1 C14_1 122.43(12) . . ?
C1_1 C2_1 C14_1 118.53(12) . . ?
C2_1 C3_1 C4_1 120.22(12) . . ?
C2_1 C3_1 C7_1 122.24(12) . . ?
C4_1 C3_1 C7_1 117.53(12) . . ?
C5_1 C4_1 C3_1 120.01(12) . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C4_1 C5_1 C6_1 120.85(13) . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C5_1 C6_1 C1_1 120.11(13) . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C1_1 C6_1 H6_1 119.9 . . ?
C12_1 C7_1 C8_1 118.34(13) . . ?
C12_1 C7_1 C3_1 119.83(12) . . ?
C8_1 C7_1 C3_1 121.68(12) . . ?
C9_1 C8_1 C7_1 120.57(12) . . ?
C9_1 C8_1 H8_1 119.7 . . ?
C7_1 C8_1 H8_1 119.7 . . ?
C8_1 C9_1 C10_1 120.50(13) . . ?
C8_1 C9_1 H9_1 119.8 . . ?
C10_1 C9_1 H9_1 119.8 . . ?
C11_1 C10_1 C9_1 119.49(13) . . ?
C11_1 C10_1 H10_1 120.3 . . ?
C9_1 C10_1 H10_1 120.3 . . ?
C10_1 C11_1 C12_1 120.24(13) . . ?
C10_1 C11_1 H11_1 119.9 . . ?
C12_1 C11_1 H11_1 119.9 . . ?
C11_1 C12_1 C7_1 120.85(13) . . ?
C11_1 C12_1 H12_1 119.6 . . ?
C7_1 C12_1 H12_1 119.6 . . ?
N1_1 C13_1 H13A_1 109.5 . . ?
N1_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
N1_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C2_1 C14_1 H14A_1 109.5 . . ?
C2_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C2_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
 
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
C13 N1 C1 C6 6.0(2) . . . . ?
C13 N1 C1 C2 -173.12(13) . . . . ?
N1 C1 C2 C3 -179.22(12) . . . . ?
C6 C1 C2 C3 1.64(19) . . . . ?
N1 C1 C2 C14 5.23(18) . . . . ?
C6 C1 C2 C14 -173.91(12) . . . . ?
C1 C2 C3 C4 -2.06(19) . . . . ?
C14 C2 C3 C4 173.27(12) . . . . ?
C1 C2 C3 C7 177.51(12) . . . . ?
C14 C2 C3 C7 -7.2(2) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C7 C3 C4 C5 -178.56(12) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
N1 C1 C6 C5 -179.30(13) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C3 C7 C8 126.19(14) . . . . ?
C4 C3 C7 C8 -54.23(18) . . . . ?
C2 C3 C7 C12 -58.57(18) . . . . ?
C4 C3 C7 C12 121.02(14) . . . . ?
C12 C7 C8 C9 1.0(2) . . . . ?
C3 C7 C8 C9 176.40(13) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C8 C9 C10 C11 -0.2(2) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C10 C11 C12 C7 -0.9(2) . . . . ?
C8 C7 C12 C11 -0.2(2) . . . . ?
C3 C7 C12 C11 -175.53(13) . . . . ?
C13_1 N1_1 C1_1 C6_1 -5.9(2) . . . . ?
C13_1 N1_1 C1_1 C2_1 175.12(13) . . . . ?
N1_1 C1_1 C2_1 C3_1 178.33(12) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.68(19) . . . . ?
N1_1 C1_1 C2_1 C14_1 -3.28(19) . . . . ?
C6_1 C1_1 C2_1 C14_1 177.70(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.35(19) . . . . ?
C14_1 C2_1 C3_1 C4_1 -177.97(13) . . . . ?
C1_1 C2_1 C3_1 C7_1 179.91(12) . . . . ?
C14_1 C2_1 C3_1 C7_1 1.59(19) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.10(19) . . . . ?
C7_1 C3_1 C4_1 C5_1 -179.68(12) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.2(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.5(2) . . . . ?
N1_1 C1_1 C6_1 C5_1 -178.22(13) . . . . ?
C2_1 C1_1 C6_1 C5_1 0.78(19) . . . . ?
C2_1 C3_1 C7_1 C12_1 -125.71(14) . . . . ?
C4_1 C3_1 C7_1 C12_1 53.87(17) . . . . ?
C2_1 C3_1 C7_1 C8_1 58.87(18) . . . . ?
C4_1 C3_1 C7_1 C8_1 -121.56(14) . . . . ?
C12_1 C7_1 C8_1 C9_1 0.7(2) . . . . ?
C3_1 C7_1 C8_1 C9_1 176.19(12) . . . . ?
C7_1 C8_1 C9_1 C10_1 0.2(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 -0.8(2) . . . . ?
C9_1 C10_1 C11_1 C12_1 0.5(2) . . . . ?
C10_1 C11_1 C12_1 C7_1 0.5(2) . . . . ?
C8_1 C7_1 C12_1 C11_1 -1.1(2) . . . . ?
C3_1 C7_1 C12_1 C11_1 -176.64(13) . . . . ?
 
_refine_diff_density_max    0.296
_refine_diff_density_min   -0.242
_refine_diff_density_rms    0.071



