data_y2-082
_audit_creation_date               2019-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          y2
_chemical_formula_moiety           'C19 H15 N O3'
_chemical_formula_sum              'C19 H15 N O3'
_chemical_formula_weight           305.32
_chemical_melting_point            ?
_chemical_oxdiff_formula           'c h o n'
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'

_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.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     8.1949(5)
_cell_length_b                     8.5852(5)
_cell_length_c                     10.9177(7)
_cell_angle_alpha                  79.529(5)
_cell_angle_beta                   87.131(5)
_cell_angle_gamma                  85.915(5)
_cell_volume                       752.86(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      3387
_cell_measurement_temperature      296.2(4)
_cell_measurement_theta_max        72.7750
_cell_measurement_theta_min        4.0910
_shelx_estimated_absorpt_T_max     0.929
_shelx_estimated_absorpt_T_min     0.929
_exptl_absorpt_coefficient_mu      0.745
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.80033
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.347
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               320
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0201
_diffrn_reflns_av_unetI/netI       0.0186
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.974
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -12
_diffrn_reflns_number              8431
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.974
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           72.808
_diffrn_reflns_theta_min           4.121
_diffrn_ambient_environment        air
_diffrn_ambient_temperature        296.2(4)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.5148
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -92.00  -2.00   1.00    2.00    --  -40.45 125.00 -90.00   90
  2  ω   -117.00  -8.00   1.00    2.00    --  -40.45 -77.00-150.00  109
  3  ω     23.00  96.00   1.00    2.00    --   40.45-125.00-180.00   73
  4  ω     12.00 113.00   1.00    2.00    --   40.45  57.00  30.00  101
  5  ω     16.00 115.00   1.00    2.00    --   40.45  38.00 150.00   99
  6  ω     30.00 117.00   1.00    6.00    --  103.24-125.00   0.00   87
  7  ω     74.00 176.00   1.00    6.00    --  103.24  61.00 -60.00  102
  8  ω     30.00 129.00   1.00    6.00    --  103.24 -45.00 150.00   99
  9  ω     30.00 117.00   1.00    6.00    --  103.24-125.00 120.00   87
 10  ω     21.00 109.00   1.00    6.00    --  103.24 -94.00-180.00   88
 11  ω     77.00 176.00   1.00    6.00    --  103.24  45.00   0.00   99
 12  ω     30.00 129.00   1.00    6.00    --  103.24 -45.00 -60.00   99
 13  ω     27.00 136.00   1.00    6.00    --  103.24 -77.00-120.00  109
 14  ω     75.00 178.00   1.00    6.00    --  103.24  30.00-120.00  103
 15  ω     94.00 176.00   1.00    6.00    --  103.24 125.00-180.00   82
 16  ω     94.00 176.00   1.00    6.00    --  103.24 125.00-150.00   82
 17  ω     94.00 176.00   1.00    6.00    --  103.24 125.00-120.00   82
 18  ω   -117.00  -8.00   1.00    2.00    --  -40.45 -77.00  90.00  109
 19  ω   -115.00 -16.00   1.00    2.00    --  -40.45 -38.00 -90.00   99
 20  ω     12.00  61.00   1.00    2.00    --   40.45  57.00-120.00   49
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.1185816000
_diffrn_orient_matrix_UB_12        -0.0021064000
_diffrn_orient_matrix_UB_13        0.1055011000
_diffrn_orient_matrix_UB_21        -0.1235584000
_diffrn_orient_matrix_UB_22        0.1093457000
_diffrn_orient_matrix_UB_23        0.0609400000
_diffrn_orient_matrix_UB_31        -0.0790141000
_diffrn_orient_matrix_UB_32        -0.1465358000
_diffrn_orient_matrix_UB_33        0.0760050000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2463
_reflns_number_total               2933
_reflns_odcompleteness_completeness  100.00
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.128
_refine_diff_density_min           -0.197
_refine_diff_density_rms           0.039
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.027
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       209
_refine_ls_number_reflns           2933
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0481
_refine_ls_R_factor_gt             0.0397
_refine_ls_restrained_S_all        1.027
_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)+(0.0560P)²+0.1100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1003
_refine_ls_wR_factor_ref           0.1084
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L)
2.d Idealised Me refined as rotating group:
 C00N(H00F,H00M,H00N)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.46301(13) 0.03621(13) 0.79480(10) 0.0591(3) Uani 1 1 d . . . . .
 O002 O 0.54037(13) 0.12785(14) 0.59679(11) 0.0655(3) Uani 1 1 d . . . . .
 O003 O 0.06224(15) 0.00180(14) 0.81644(11) 0.0692(3) Uani 1 1 d . . . . .
 N004 N 0.15609(14) 0.24391(13) 0.81432(10) 0.0446(3) Uani 1 1 d . . . . .
 C005 C 0.22799(15) 0.37611(15) 0.53370(12) 0.0413(3) Uani 1 1 d . . . . .
 C006 C 0.28768(15) 0.43751(14) 0.64024(12) 0.0410(3) Uani 1 1 d . . . . .
 C007 C 0.25481(17) 0.09279(15) 0.65006(13) 0.0447(3) Uani 1 1 d . . . . .
 H007 H 0.2374 -0.0108 0.6290 0.054 Uiso 1 1 calc R . . . .
 C008 C 0.24622(16) 0.37544(15) 0.76448(12) 0.0417(3) Uani 1 1 d . . . . .
 C009 C 0.43637(18) 0.09111(15) 0.67476(13) 0.0463(3) Uani 1 1 d . . . . .
 C00A C 0.20566(16) 0.21528(16) 0.53798(12) 0.0427(3) Uani 1 1 d . . . . .
 C00B C 0.14765(17) 0.10564(16) 0.76604(13) 0.0473(3) Uani 1 1 d . . . . .
 C00C C 0.18574(18) 0.48357(18) 0.42524(13) 0.0505(3) Uani 1 1 d . . . . .
 H00C H 0.2010 0.5909 0.4202 0.061 Uiso 1 1 calc R . . . .
 C00D C 0.37697(18) 0.57270(16) 0.62181(15) 0.0519(3) Uani 1 1 d . . . . .
 H00D H 0.4119 0.6156 0.5412 0.062 Uiso 1 1 calc R . . . .
 C00E C 0.14058(18) 0.1660(2) 0.43689(14) 0.0535(4) Uani 1 1 d . . . . .
 H00E H 0.1258 0.0589 0.4402 0.064 Uiso 1 1 calc R . . . .
 C00F C 0.27429(19) 0.45425(18) 0.86274(14) 0.0540(4) Uani 1 1 d . . . . .
 C00G C 0.12200(19) 0.4323(2) 0.32595(14) 0.0581(4) Uani 1 1 d . . . . .
 H00G H 0.0953 0.5051 0.2547 0.070 Uiso 1 1 calc R . . . .
 C00H C 0.1248(2) 0.2463(2) 0.94186(13) 0.0573(4) Uani 1 1 d . . . . .
 H00H H 0.0652 0.1733 0.9964 0.069 Uiso 1 1 calc R . . . .
 C00I C 0.0977(2) 0.2743(2) 0.33180(14) 0.0605(4) Uani 1 1 d . . . . .
 H00I H 0.0526 0.2405 0.2654 0.073 Uiso 1 1 calc R . . . .
 C00J C 0.1938(2) 0.3692(2) 0.97242(14) 0.0641(4) Uani 1 1 d . . . . .
 H00J H 0.1904 0.3957 1.0514 0.077 Uiso 1 1 calc R . . . .
 C00K C 0.4157(2) 0.64566(19) 0.71894(18) 0.0646(4) Uani 1 1 d . . . . .
 H00K H 0.4791 0.7333 0.7026 0.078 Uiso 1 1 calc R . . . .
 C00L C 0.3615(2) 0.5903(2) 0.83934(17) 0.0687(5) Uani 1 1 d . . . . .
 H00L H 0.3829 0.6427 0.9037 0.082 Uiso 1 1 calc R . . . .
 C00M C 0.6307(2) 0.0330(3) 0.8337(2) 0.0776(5) Uani 1 1 d . . . . .
 H00A H 0.7059 0.0169 0.7650 0.093 Uiso 1 1 calc R . . . .
 H00B H 0.6498 -0.0550 0.9020 0.093 Uiso 1 1 calc R . . . .
 C00N C 0.6617(3) 0.1819(3) 0.8736(3) 0.1015(8) Uani 1 1 d . . . . .
 H00F H 0.6629 0.2660 0.8024 0.152 Uiso 1 1 calc GR . . . .
 H00M H 0.7656 0.1709 0.9122 0.152 Uiso 1 1 calc GR . . . .
 H00N H 0.5768 0.2063 0.9322 0.152 Uiso 1 1 calc GR . . . .


_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
 O001 C009 1.3330(18) . ?
 O001 C00M 1.455(2) . ?
 O002 C009 1.1910(18) . ?
 O003 C00B 1.2080(17) . ?
 N004 C008 1.4043(17) . ?
 N004 C00B 1.3909(18) . ?
 N004 C00H 1.4067(18) . ?
 C005 C006 1.4788(19) . ?
 C005 C00A 1.3977(19) . ?
 C005 C00C 1.4041(19) . ?
 C006 C008 1.3986(19) . ?
 C006 C00D 1.3944(19) . ?
 C007 H007 0.9800 . ?
 C007 C009 1.524(2) . ?
 C007 C00A 1.5122(19) . ?
 C007 C00B 1.5206(19) . ?
 C008 C00F 1.404(2) . ?
 C00A C00E 1.3937(19) . ?
 C00C H00C 0.9300 . ?
 C00C C00G 1.380(2) . ?
 C00D H00D 0.9300 . ?
 C00D C00K 1.386(2) . ?
 C00E H00E 0.9300 . ?
 C00E C00I 1.382(2) . ?
 C00F C00J 1.440(2) . ?
 C00F C00L 1.390(2) . ?
 C00G H00G 0.9300 . ?
 C00G C00I 1.375(2) . ?
 C00H H00H 0.9300 . ?
 C00H C00J 1.333(2) . ?
 C00I H00I 0.9300 . ?
 C00J H00J 0.9300 . ?
 C00K H00K 0.9300 . ?
 C00K C00L 1.377(3) . ?
 C00L H00L 0.9300 . ?
 C00M H00A 0.9700 . ?
 C00M H00B 0.9700 . ?
 C00M C00N 1.466(3) . ?
 C00N H00F 0.9600 . ?
 C00N H00M 0.9600 . ?
 C00N H00N 0.9600 . ?

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
 C009 O001 C00M 116.82(13) . . ?
 C008 N004 C00H 107.72(12) . . ?
 C00B N004 C008 127.21(11) . . ?
 C00B N004 C00H 121.40(12) . . ?
 C00A C005 C006 122.64(12) . . ?
 C00A C005 C00C 118.24(13) . . ?
 C00C C005 C006 119.07(12) . . ?
 C008 C006 C005 123.12(12) . . ?
 C00D C006 C005 121.17(12) . . ?
 C00D C006 C008 115.42(13) . . ?
 C009 C007 H007 106.3 . . ?
 C00A C007 H007 106.3 . . ?
 C00A C007 C009 112.29(11) . . ?
 C00A C007 C00B 113.12(11) . . ?
 C00B C007 H007 106.3 . . ?
 C00B C007 C009 112.04(11) . . ?
 N004 C008 C00F 107.43(12) . . ?
 C006 C008 N004 129.74(12) . . ?
 C006 C008 C00F 122.37(13) . . ?
 O001 C009 C007 110.42(12) . . ?
 O002 C009 O001 124.85(14) . . ?
 O002 C009 C007 124.67(14) . . ?
 C005 C00A C007 120.83(12) . . ?
 C00E C00A C005 119.89(13) . . ?
 C00E C00A C007 119.27(12) . . ?
 O003 C00B N004 120.92(14) . . ?
 O003 C00B C007 123.01(14) . . ?
 N004 C00B C007 116.05(11) . . ?
 C005 C00C H00C 119.5 . . ?
 C00G C00C C005 120.99(14) . . ?
 C00G C00C H00C 119.5 . . ?
 C006 C00D H00D 118.7 . . ?
 C00K C00D C006 122.58(14) . . ?
 C00K C00D H00D 118.7 . . ?
 C00A C00E H00E 119.6 . . ?
 C00I C00E C00A 120.82(15) . . ?
 C00I C00E H00E 119.6 . . ?
 C008 C00F C00J 106.62(14) . . ?
 C00L C00F C008 119.65(14) . . ?
 C00L C00F C00J 133.69(15) . . ?
 C00C C00G H00G 119.8 . . ?
 C00I C00G C00C 120.38(14) . . ?
 C00I C00G H00G 119.8 . . ?
 N004 C00H H00H 125.2 . . ?
 C00J C00H N004 109.52(14) . . ?
 C00J C00H H00H 125.2 . . ?
 C00E C00I H00I 120.2 . . ?
 C00G C00I C00E 119.65(14) . . ?
 C00G C00I H00I 120.2 . . ?
 C00F C00J H00J 125.7 . . ?
 C00H C00J C00F 108.67(14) . . ?
 C00H C00J H00J 125.7 . . ?
 C00D C00K H00K 119.5 . . ?
 C00L C00K C00D 120.91(15) . . ?
 C00L C00K H00K 119.5 . . ?
 C00F C00L H00L 120.7 . . ?
 C00K C00L C00F 118.59(15) . . ?
 C00K C00L H00L 120.7 . . ?
 O001 C00M H00A 109.5 . . ?
 O001 C00M H00B 109.5 . . ?
 O001 C00M C00N 110.71(16) . . ?
 H00A C00M H00B 108.1 . . ?
 C00N C00M H00A 109.5 . . ?
 C00N C00M H00B 109.5 . . ?
 C00M C00N H00F 109.5 . . ?
 C00M C00N H00M 109.5 . . ?
 C00M C00N H00N 109.5 . . ?
 H00F C00N H00M 109.5 . . ?
 H00F C00N H00N 109.5 . . ?
 H00M C00N H00N 109.5 . . ?

_olex2_submission_original_sample_id  082
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.545
_oxdiff_exptl_absorpt_empirical_full_min  0.879
