# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a20190015_ia32ca2t150k
_database_code_depnum_ccdc_archive 'CCDC 2290369'
loop_
_audit_author_name
_audit_author_address
'LEIRE SAN FELICES MATEOS'
;UNIVERSITY OF THE BASQUE COUNTRY
Spain
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;

_audit_creation_date             2023-07-28T12:24:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H17 N O2'
_chemical_formula_sum            'C16 H17 N O2'
_chemical_formula_weight         255.3
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   5.23281(4)
_cell_length_b                   11.33461(9)
_cell_length_c                   22.6110(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1341.10(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    11719
_cell_measurement_theta_min      3.877
_cell_measurement_theta_max      74.391

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.745
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.122
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             544
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 3 0.1085
0 0 -1 0.0763
0 0 1 0.046
-2 -6 1 0.2558
3 -3 4 0.2471
0 7 -4 0.1257
-3 4 -4 0.2918


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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.
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.927

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.2924024
_diffrn_orient_matrix_ub_12      0.015658
_diffrn_orient_matrix_ub_13      -0.0016663
_diffrn_orient_matrix_ub_21      -0.0004995
_diffrn_orient_matrix_ub_22      -0.0298542
_diffrn_orient_matrix_ub_23      -0.066485
_diffrn_orient_matrix_ub_31      -0.0347125
_diffrn_orient_matrix_ub_32      -0.1316018
_diffrn_orient_matrix_ub_33      0.0148982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_number            14622
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.363
_diffrn_reflns_theta_max         68.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.683
_reflns_number_total             2484
_reflns_number_gt                2433
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -18.00   1.00    1.00    --  -42.13 -38.00   0.00   98
  2  ω   -116.00 -18.00   1.00    1.00    --  -42.13 -38.00 -60.00   98
  3  ω    -30.00  70.00   1.00    1.00    --   42.13 -57.00-120.00  100
  4  ω    -20.00  83.00   1.00    1.00    --   42.13 -99.00 150.00  103
  5  ω      2.00  98.00   1.00    1.00    --   42.13-125.00-150.00   96
  6  ω     35.00 118.00   1.00    1.00    --  107.93-125.00  60.00   83
  7  ω     80.00 158.00   1.00    1.00    --  107.93  30.00 -90.00   78
  8  ω     25.00 110.00   1.00    1.00    --  107.93 -94.00  90.00   85
  9  ω     35.00 118.00   1.00    1.00    --  107.93-125.00 -90.00   83
 10  ω     36.00 137.00   1.00    1.00    --  107.93 -61.00   0.00  101
 11  ω     32.00  69.00   1.00    1.00    --  107.93 -30.00  90.00   37
 12  ω     82.00 158.00   1.00    1.00    --  107.93  45.00 -30.00   76
 13  ω     32.00  69.00   1.00    1.00    --  107.93 -30.00 -30.00   37
 14  ω     32.00 141.00   1.00    1.00    --  107.93 -77.00  90.00  109
 15  ω     32.00  69.00   1.00    1.00    --  107.93 -30.00 -60.00   37
 16  ω     35.00 118.00   1.00    1.00    --  107.93-125.00 -30.00   83
 17  ω     32.00  69.00   1.00    1.00    --  107.93 -30.00 120.00   37
 18  ω     55.00 158.00   1.00    1.00    --  107.93  15.00 120.00  103
 19  ω     32.00  69.00   1.00    1.00    --  107.93 -30.00 150.00   37
 20  ω     36.00 137.00   1.00    1.00    --  107.93 -61.00-120.00  101
 21  ω   -118.00 -10.00   1.00    1.00    --  -42.13 -77.00 120.00  108
 22  ω   -118.00 -46.00   1.00    1.00    --  -42.13 -77.00 -90.00   72
 23  ω   -115.00 -14.00   1.00    1.00    --  -42.13 -57.00-180.00  101
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 shelx_SHELXL_version_number            2018/3

 The Friedel pair coverage of the experiment is almost complete (100%).
 Analysis of the absolute structure using likelihood methods
 (Hooft, Straver & Spek, 2008) was performed using PLATON (Spek, 2009).
 The results indicated that the absolute structure had been correctly
 assigned. The method calculated that the probability that the structure 
 is inverted is smaller than 10-53. The absolute structure parameter y 
 (Hooft, Straver & Spek, 2008) was calculated using PLATON (Spek,
 2010). The resulting value was y=-0.02(6), which together with Flack
 parameter value, indicate that the absolute structure has sureley been
 determined correctly.

 Flack, H. D. (1983), Acta Cryst. A39, 876-881
 Flack & G. Bernardinelli, Acta Cryst. 1999, A55, 908-915;  
 H. D. Flack & G. Bernardinelli, J. Appl. Cryst. 2000, 33, 1143-1148.

 R. W. W. Hooft, L. H. Straver & A. L. Spek, J. Appl. Cryst. 2008, 41, 
 96-103
 Dolomanov, O.V. (2009) OLEX2, J. Appl. Cryst., 42, 339-341. 
 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
 Spek, A.L. (2009). Acta Cryst. D65, 148-155.
 A. L. Spek (2010) PLATON, Utrecht, The Netherlands; 
 A. L. Spek, J. Appl. Cryst. 2003, 36, 7-13
 A. L. Thompson & D. J. Watkin, Tetrahedron: Asymmetry 2009, 20, 712--717


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.1690P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2484
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
 The Friedel pair coverage of the experiment is almost complete 
 (100%). Analysis of the absolute structure using likelihood methods
 (Hooft, Straver & Spek, 2008) was performed using PLATON
 (Spek, 2009). The resulting value was y=-0.02(6).
;
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.035

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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
O1 O -0.8459(2) -0.86664(10) -0.16361(5) 0.0264(3) Uani 1 1 d . . . . .
O2 O -1.3141(2) -1.00540(9) -0.25081(5) 0.0256(3) Uani 1 1 d . . . . .
N1 N -1.2786(3) -0.86433(11) -0.15863(5) 0.0232(3) Uani 1 1 d . . . . .
H1 H -1.422301 -0.881738 -0.176858 0.028 Uiso 1 1 calc R . . . .
C1 C -1.0569(3) -0.89002(12) -0.18483(7) 0.0208(3) Uani 1 1 d . . . . .
C2 C -1.0760(3) -0.94544(13) -0.24631(7) 0.0214(3) Uani 1 1 d . . . . .
H2 H -0.934184 -1.003746 -0.251304 0.026 Uiso 1 1 calc R . . . .
C3 C -1.0500(3) -0.84992(13) -0.29312(6) 0.0198(3) Uani 1 1 d . . . . .
C4 C -0.8454(3) -0.84763(14) -0.33230(7) 0.0251(3) Uani 1 1 d . . . . .
H4 H -0.717115 -0.906767 -0.33015 0.03 Uiso 1 1 calc R . . . .
C5 C -0.8280(3) -0.75902(15) -0.37464(7) 0.0283(4) Uani 1 1 d . . . . .
H5 H -0.688045 -0.758275 -0.401388 0.034 Uiso 1 1 calc R . . . .
C6 C -1.0125(3) -0.67201(14) -0.37818(7) 0.0272(4) Uani 1 1 d . . . . .
H6 H -0.999129 -0.61143 -0.407049 0.033 Uiso 1 1 calc R . . . .
C7 C -1.2175(3) -0.67390(13) -0.33916(7) 0.0253(3) Uani 1 1 d . . . . .
H7 H -1.344756 -0.614295 -0.341279 0.03 Uiso 1 1 calc R . . . .
C8 C -1.2369(3) -0.76242(13) -0.29716(6) 0.0227(3) Uani 1 1 d . . . . .
H8 H -1.378516 -0.763577 -0.270891 0.027 Uiso 1 1 calc R . . . .
C9 C -1.3181(4) -1.08538(15) -0.29939(7) 0.0340(4) Uani 1 1 d . . . . .
H9A H -1.276015 -1.042929 -0.335871 0.051 Uiso 1 1 calc GR . . . .
H9B H -1.488785 -1.120226 -0.302958 0.051 Uiso 1 1 calc GR . . . .
H9C H -1.192192 -1.148013 -0.292765 0.051 Uiso 1 1 calc GR . . . .
C10 C -1.2894(3) -0.80810(14) -0.10051(6) 0.0252(3) Uani 1 1 d . . . . .
H10A H -1.452917 -0.764857 -0.096713 0.03 Uiso 1 1 calc R . . . .
H10B H -1.148818 -0.749982 -0.097308 0.03 Uiso 1 1 calc R . . . .
C11 C -1.2673(3) -0.89610(13) -0.05043(6) 0.0221(3) Uani 1 1 d . . . . .
C12 C -1.4497(3) -0.98455(14) -0.04442(7) 0.0276(4) Uani 1 1 d . . . . .
H12 H -1.589445 -0.987949 -0.07118 0.033 Uiso 1 1 calc R . . . .
C13 C -1.4294(4) -1.06776(15) 0.00021(7) 0.0312(4) Uani 1 1 d . . . . .
H13 H -1.553999 -1.12833 0.003636 0.037 Uiso 1 1 calc R . . . .
C14 C -1.2273(3) -1.06284(15) 0.03996(7) 0.0325(4) Uani 1 1 d . . . . .
H14 H -1.213147 -1.119828 0.070597 0.039 Uiso 1 1 calc R . . . .
C15 C -1.0471(4) -0.97447(16) 0.03460(7) 0.0321(4) Uani 1 1 d . . . . .
H15 H -0.90958 -0.970272 0.061943 0.038 Uiso 1 1 calc R . . . .
C16 C -1.0656(3) -0.89156(14) -0.01055(7) 0.0267(3) Uani 1 1 d . . . . .
H16 H -0.939793 -0.831572 -0.014132 0.032 Uiso 1 1 calc R . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O1 C1 1.2326(19) . ?
O2 C2 1.4231(18) . ?
O2 C9 1.4243(18) . ?
N1 H1 0.88 . ?
N1 C1 1.335(2) . ?
N1 C10 1.4616(18) . ?
C1 C2 1.529(2) . ?
C2 H2 1 . ?
C2 C3 1.520(2) . ?
C3 C4 1.390(2) . ?
C3 C8 1.396(2) . ?
C4 H4 0.95 . ?
C4 C5 1.390(2) . ?
C5 H5 0.95 . ?
C5 C6 1.382(2) . ?
C6 H6 0.95 . ?
C6 C7 1.389(2) . ?
C7 H7 0.95 . ?
C7 C8 1.385(2) . ?
C8 H8 0.95 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C10 C11 1.513(2) . ?
C11 C12 1.391(2) . ?
C11 C16 1.389(2) . ?
C12 H12 0.95 . ?
C12 C13 1.385(2) . ?
C13 H13 0.95 . ?
C13 C14 1.389(2) . ?
C14 H14 0.95 . ?
C14 C15 1.381(3) . ?
C15 H15 0.95 . ?
C15 C16 1.391(2) . ?
C16 H16 0.95 . ?

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
C2 O2 C9 111.84(12) . . ?
C1 N1 H1 119.1 . . ?
C1 N1 C10 121.86(13) . . ?
C10 N1 H1 119.1 . . ?
O1 C1 N1 123.97(13) . . ?
O1 C1 C2 120.06(14) . . ?
N1 C1 C2 115.88(13) . . ?
O2 C2 C1 108.57(12) . . ?
O2 C2 H2 109 . . ?
O2 C2 C3 111.62(12) . . ?
C1 C2 H2 109 . . ?
C3 C2 C1 109.55(11) . . ?
C3 C2 H2 109 . . ?
C4 C3 C2 121.73(13) . . ?
C4 C3 C8 118.98(13) . . ?
C8 C3 C2 119.29(13) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.18(14) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.63(15) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.43(14) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.21(14) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.55(14) . . ?
C7 C8 H8 119.7 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
N1 C10 C11 112.48(12) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C12 C11 C10 119.73(14) . . ?
C16 C11 C10 121.28(14) . . ?
C16 C11 C12 118.98(14) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.63(15) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.16(16) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.48(15) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.46(16) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.29(15) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?

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
O1 C1 C2 O2 157.01(13) . . . . ?
O1 C1 C2 C3 -80.86(17) . . . . ?
O2 C2 C3 C4 -124.16(14) . . . . ?
O2 C2 C3 C8 55.53(17) . . . . ?
N1 C1 C2 O2 -26.37(17) . . . . ?
N1 C1 C2 C3 95.76(15) . . . . ?
N1 C10 C11 C12 -60.94(19) . . . . ?
N1 C10 C11 C16 118.09(15) . . . . ?
C1 N1 C10 C11 -84.17(18) . . . . ?
C1 C2 C3 C4 115.55(15) . . . . ?
C1 C2 C3 C8 -64.76(17) . . . . ?
C2 C3 C4 C5 179.89(14) . . . . ?
C2 C3 C8 C7 179.63(13) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C3 C8 C7 -0.7(2) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C8 -0.1(2) . . . . ?
C6 C7 C8 C3 0.6(2) . . . . ?
C8 C3 C4 C5 0.2(2) . . . . ?
C9 O2 C2 C1 -163.87(12) . . . . ?
C9 O2 C2 C3 75.27(14) . . . . ?
C10 N1 C1 O1 -1.8(2) . . . . ?
C10 N1 C1 C2 -178.29(12) . . . . ?
C10 C11 C12 C13 178.35(14) . . . . ?
C10 C11 C16 C15 -179.01(14) . . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C12 C11 C16 C15 0.0(2) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C11 0.7(2) . . . . ?
C16 C11 C12 C13 -0.7(2) . . . . ?




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b20230143_o342m2remducu
_database_code_depnum_ccdc_archive 'CCDC 2290372'
loop_
_audit_author_name
_audit_author_address
'LEIRE SAN FELICES MATEOS'
;UNIVERSITY OF THE BASQUE COUNTRY
Spain
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;

_audit_creation_date             2023-07-13T13:43:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C17 H19 N O2'
_chemical_formula_sum            'C17 H19 N O2'
_chemical_formula_weight         269.33
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.40420(10)
_cell_length_b                   22.6075(4)
_cell_length_c                   23.7568(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.144(2)
_cell_angle_gamma                90
_cell_volume                     2890.81(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    170.00(10)
_cell_measurement_reflns_used    26127
_cell_measurement_theta_min      2.639
_cell_measurement_theta_max      73.278

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.592
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.1
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 -1 0.0494
4 -1 -2 0.2927
0 7 1 0.0551
-4 1 1 0.2903
0 -2 15 0.0561
4 -1 -1 0.2915
0 2 -15 0.0437


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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.
;
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.942

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_ambient_temperature      170.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0088143
_diffrn_orient_matrix_ub_12      -0.0650537
_diffrn_orient_matrix_ub_13      0.0190709
_diffrn_orient_matrix_ub_21      0.0346755
_diffrn_orient_matrix_ub_22      0.019849
_diffrn_orient_matrix_ub_23      0.0622701
_diffrn_orient_matrix_ub_31      -0.2838119
_diffrn_orient_matrix_ub_32      0.0044287
_diffrn_orient_matrix_ub_33      0.0011155
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_number            51265
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.703
_diffrn_reflns_theta_max         68.994
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_coverage         0.939
_reflns_number_total             10736
_reflns_number_gt                9216
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -84.00   0.50    3.00    --  -36.99-148.00 139.00   50
  2  ω    -85.00 -27.00   0.50    3.00    --  -36.99 125.00  22.00  116
  3  ω    -64.00 -39.00   0.50    3.00    --  -36.99 148.00-172.00   50
  4  ω     56.00  81.00   0.50    3.00    --   36.99-148.00 139.00   50
  5  ω     41.00  94.00   0.50    3.00    --   36.99-125.00 -55.00  106
  6  ω    102.00 129.00   0.50   12.00    --  111.20 125.00  22.00   54
  7  ω     99.00 124.00   0.50   12.00    --  111.20 148.00-172.00   50
  8  ω     66.00 129.00   0.50   12.00    --  111.20-148.00 139.00  126
  9  ω     72.00 108.00   0.50   12.00    --  111.20-125.00 -55.00   72
 10  ω    -63.00   0.00   0.50    3.00    --  -36.99 -77.00-150.00  126
 11  ω   -114.00 -60.00   0.50    3.00    --  -36.99 -57.00  30.00  108
 12  ω   -111.00  52.00   0.50    3.00    --  -36.99  19.00 -30.00  326
 13  ω   -113.00 -11.00   0.50    3.00    --  -36.99 -57.00 120.00  204
 14  ω    -78.00 -42.00   0.50    3.00    --  -36.99-178.00  60.00   72
 15  ω   -124.00 -93.00   0.50    3.00    --  -36.99-178.00  60.00   62
 16  ω   -110.00 -74.00   0.50    3.00    --  -36.99 -77.00-150.00   72
 17  ω    -46.00 -12.00   0.50    3.00    --   36.99 -38.00  90.00   68
 18  ω     22.00  51.00   0.50    3.00    --   36.99 -38.00  90.00   58
 19  ω    100.00 125.00   0.50    3.00    --   36.99-178.00 -90.00   50
 20  ω     75.00 123.00   0.50    3.00    --   36.99 178.00 150.00   96
 21  ω     63.00  89.00   0.50    3.00    --   36.99-178.00 -90.00   52
 22  ω     53.00  79.00   0.50   12.00    --  111.20-112.00  30.00   52
 23  ω     66.00  92.00   0.50   12.00    --  111.20 178.00 -60.00   52
 24  ω     43.00  70.00   0.50   12.00    --  111.20 -61.00  90.00   54
 25  ω     64.00 146.00   0.50   12.00    --  111.20 178.00 150.00  164
 26  ω     67.00 112.00   0.50   12.00    --  111.20 178.00-120.00   90
 27  ω     30.00  55.00   0.50   12.00    --  111.20 -45.00  60.00   50
 28  ω     43.00  69.00   0.50   12.00    --  111.20-112.00 -60.00   52
 29  ω     27.00 176.00   0.50   12.00    --  111.20  15.00 -60.00  298
 30  ω     84.00 137.00   0.50   12.00    --  111.20  45.00-180.00  106
 31  ω     79.00 106.00   0.50   12.00    --  111.20-112.00 -60.00   54
 32  ω     75.00 103.00   0.50   12.00    --  111.20 -45.00 -60.00   56
 33  ω    112.00 153.00   0.50   12.00    --  111.20 112.00  60.00   82
 34  ω     38.00 102.00   0.50   12.00    --  111.20 -95.00 120.00  128
 35  ω     34.00  71.00   0.50   12.00    --  111.20 -45.00 -60.00   74
 36  ω     85.00 142.00   0.50   12.00    --  111.20 -61.00-180.00  114
 37  ω    105.00 172.00   0.50   12.00    --  111.20  61.00-120.00  134
 38  ω    104.00 144.00   0.50   12.00    --  111.20 178.00 -60.00   80
 39  ω     35.00 149.00   0.50   12.00    --  111.20 -77.00-120.00  228
 40  ω     42.00  75.00   0.50   12.00    --  111.20 -61.00-180.00   66
 41  ω     81.00 107.00   0.50   12.00    --  111.20 -61.00  90.00   52
 42  ω     82.00 137.00   0.50   12.00    --  111.20 -45.00  60.00  110
 43  ω    137.00 176.00   0.50   12.00    --  111.20  61.00 120.00   78
 44  ω    103.00 129.00   0.50   12.00    --  111.20 112.00 -60.00   52
 45  ω     82.00 134.00   0.50   12.00    --  111.20  61.00 120.00  104
 46  ω    -84.00 -43.00   0.50    3.00    --  -36.99 178.00-120.00   82
 47  ω     89.00 114.00   0.50    3.00    --   36.99  57.00  30.00   50
 48  ω     65.00  90.00   0.50    3.00    --   36.99 178.00  30.00   50
 49  ω     29.00  55.00   0.50    3.00    --   36.99  57.00  30.00   52
 50  ω    105.00 131.00   0.50   12.00    --  111.20  61.00   0.00   52
 51  ω    112.00 138.00   0.50   12.00    --  111.20 112.00  30.00   52
 52  ω    131.00 161.00   0.50   12.00    --  111.20 112.00 120.00   60
 53  ω    153.00 178.00   0.50   12.00    --  111.20  61.00   0.00   50
 54  ω     93.00 119.00   0.50   12.00    --  111.20  77.00 -60.00   52
 55  ω   -116.00   1.00   0.50    3.00    --  -36.99 -77.00-120.00  234
 56  ω   -116.00   1.00   0.50    3.00    --  -36.99 -77.00  90.00  234
 57  ω   -126.00 -41.00   0.50    3.00    --  -36.99-178.00 -90.00  170
 58  ω   -116.00   1.00   0.50    3.00    --  -36.99 -77.00   0.00  234
 59  ω   -116.00   1.00   0.50    3.00    --  -36.99 -77.00 120.00  234
 60  ω   -116.00   1.00   0.50    3.00    --  -36.99 -77.00  60.00  234
 61  ω   -114.00  -7.00   0.50    3.00    --  -36.99 -57.00-120.00  214
 62  ω   -116.00   1.00   0.50    3.00    --  -36.99 -77.00 -60.00  234
 63  ω   -120.00   1.00   0.50    3.00    --  -36.99 -38.00   0.00  242
 64  ω   -116.00   1.00   0.50    3.00    --  -36.99 -77.00 -30.00  234
 65  ω   -120.00   1.00   0.50    3.00    --  -36.99 -38.00  60.00  242
 66  ω   -116.00   1.00   0.50    3.00    --  -36.99 -77.00  30.00  234
 67  ω     63.00 125.00   0.50    3.00    --   36.99 178.00  60.00  124
 68  ω     63.00 125.00   0.50    3.00    --   36.99 178.00-120.00  124
 69  ω     59.00 178.00   0.50   12.00    --  111.20  30.00  60.00  238
 70  ω     59.00 115.00   0.50   12.00    --  111.20  30.00 -60.00  112
 71  ω     79.00 178.00   0.50   12.00    --  111.20  61.00 150.00  198
 72  ω     59.00 178.00   0.50   12.00    --  111.20  30.00   0.00  238
 73  ω     59.00 178.00   0.50   12.00    --  111.20  30.00 120.00  238
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 shelx_SHELXL_version_number            2018/3

 There is a positional disorder in part of one of the molecules of the
 asymmetric unit. The disorder has been modeled with a variable population
 and this has converged to 49/51% for each of the parts of the disorder.

 The Friedel pair coverage of the experiment is almost complete (99%).
 Analysis of the absolute structure using likelihood methods
 (Hooft, Straver & Spek, 2008) was performed using PLATON (Spek, 2009).
 The results indicated that the absolute structure had been correctly
 assigned. The method calculated that the probability that the structure 
 is inverted is smaller than 10-16. The absolute structure parameter y 
 (Hooft, Straver & Spek, 2008) was calculated using PLATON (Spek,
 2010). The resulting value was y=-0.02(11), which together with Flack
 parameter value, indicate that the absolute structure has sureley been
 determined correctly.

 Flack, H. D. (1983), Acta Cryst. A39, 876-881
 Flack & G. Bernardinelli, Acta Cryst. 1999, A55, 908-915;  
 H. D. Flack & G. Bernardinelli, J. Appl. Cryst. 2000, 33, 1143-1148.

 R. W. W. Hooft, L. H. Straver & A. L. Spek, J. Appl. Cryst. 2008, 41, 
 96-103
 Dolomanov, O.V. (2009) OLEX2, J. Appl. Cryst., 42, 339-341. 
 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
 Spek, A.L. (2009). Acta Cryst. D65, 148-155.
 A. L. Spek (2010) PLATON, Utrecht, The Netherlands; 
 A. L. Spek, J. Appl. Cryst. 2003, 36, 7-13
 A. L. Thompson & D. J. Watkin, Tetrahedron: Asymmetry 2009, 20, 712--717


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0996P)²+0.2720P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10736
_refine_ls_number_parameters     807
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1633
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.13
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1414 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
 The Friedel pair coverage of the experiment is almost complete 
 (99%). Analysis of the absolute structure using likelihood methods
 (Hooft, Straver & Spek, 2008) was performed using PLATON
 (Spek, 2009). The resulting value was y=-0.02(10)
;
_refine_ls_abs_structure_Flack   0.03(15)
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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
O1A O -0.1556(6) 0.33358(13) 0.55948(14) 0.0444(7) Uani 1 1 d . . . . .
O2A O 0.3213(6) 0.25085(12) 0.50359(12) 0.0391(7) Uani 1 1 d . . . . .
N1A N 0.2644(7) 0.34136(14) 0.57655(14) 0.0344(8) Uani 1 1 d . . . . .
H1A H 0.408515 0.323561 0.575022 0.041 Uiso 1 1 calc R . . . .
C1A C 0.0534(8) 0.31355(16) 0.55588(17) 0.0332(9) Uani 1 1 d . . . . .
C2A C 0.0930(8) 0.25349(16) 0.52771(17) 0.0338(8) Uani 1 1 d . . . . .
H2A H -0.044021 0.247323 0.497092 0.041 Uiso 1 1 calc R . . . .
C3A C 0.0845(8) 0.20373(16) 0.57024(16) 0.0337(9) Uani 1 1 d . . . . .
C4A C -0.1074(8) 0.20138(19) 0.60593(18) 0.0388(9) Uani 1 1 d . . . . .
H4A H -0.23569 0.230238 0.602877 0.047 Uiso 1 1 calc R . . . .
C5A C -0.1091(10) 0.1566(2) 0.6459(2) 0.0456(11) Uani 1 1 d . . . . .
H5A H -0.237765 0.155473 0.670592 0.055 Uiso 1 1 calc R . . . .
C6A C 0.0731(10) 0.1136(2) 0.6502(2) 0.0452(11) Uani 1 1 d . . . . .
H6A H 0.06899 0.082957 0.677507 0.054 Uiso 1 1 calc R . . . .
C7A C 0.2611(9) 0.11550(19) 0.6146(2) 0.0430(10) Uani 1 1 d . . . . .
H7A H 0.388334 0.086387 0.617697 0.052 Uiso 1 1 calc R . . . .
C8A C 0.2646(9) 0.16003(18) 0.57427(18) 0.0376(9) Uani 1 1 d . . . . .
H8A H 0.391991 0.160431 0.549201 0.045 Uiso 1 1 calc R . . . .
C9A C 0.2566(8) 0.40067(17) 0.60143(17) 0.0348(9) Uani 1 1 d . . . . .
H9A H 0.104919 0.403274 0.622523 0.042 Uiso 1 1 calc R . . . .
C10A C 0.2385(8) 0.44821(17) 0.55608(17) 0.0340(9) Uani 1 1 d . . . . .
C11A C 0.4141(9) 0.45133(18) 0.51662(19) 0.0383(9) Uani 1 1 d . . . . .
H11A H 0.544257 0.423013 0.517561 0.046 Uiso 1 1 calc R . . . .
C12A C 0.3996(9) 0.49543(19) 0.47611(19) 0.0423(10) Uani 1 1 d . . . . .
H12A H 0.520623 0.497202 0.449518 0.051 Uiso 1 1 calc R . . . .
C13A C 0.2118(9) 0.53685(19) 0.47385(19) 0.0411(10) Uani 1 1 d . . . . .
H13A H 0.203487 0.567138 0.446022 0.049 Uiso 1 1 calc R . . . .
C14A C 0.0351(9) 0.53384(19) 0.51265(19) 0.0398(10) Uani 1 1 d . . . . .
H14A H -0.095905 0.56195 0.511382 0.048 Uiso 1 1 calc R . . . .
C15A C 0.0504(9) 0.48956(18) 0.55340(18) 0.0370(9) Uani 1 1 d . . . . .
H15A H -0.071077 0.487766 0.579888 0.044 Uiso 1 1 calc R . . . .
C16A C 0.4840(10) 0.4093(2) 0.6437(2) 0.0469(11) Uani 1 1 d . . . . .
H16G H 0.47916 0.380656 0.674568 0.07 Uiso 1 1 calc GR . . . .
H16H H 0.483336 0.449518 0.659078 0.07 Uiso 1 1 calc GR . . . .
H16I H 0.635402 0.403231 0.624621 0.07 Uiso 1 1 calc GR . . . .
C17A C 0.3197(11) 0.2847(2) 0.45235(18) 0.0489(12) Uani 1 1 d . . . . .
H17D H 0.19729 0.267936 0.4238 0.073 Uiso 1 1 calc GR . . . .
H17E H 0.484926 0.283321 0.438417 0.073 Uiso 1 1 calc GR . . . .
H17F H 0.275929 0.325797 0.459879 0.073 Uiso 1 1 calc GR . . . .
O1B O 0.2209(6) 0.32886(14) 0.31786(13) 0.0419(7) Uani 1 1 d . . . . .
O2B O 0.6911(7) 0.25511(14) 0.25303(14) 0.0485(8) Uani 1 1 d . . . . .
N1B N 0.6397(8) 0.34055(15) 0.32690(16) 0.0406(9) Uani 1 1 d . . . . .
H1B H 0.784378 0.324322 0.322114 0.049 Uiso 1 1 calc R . . . .
C1B C 0.4314(9) 0.31192(18) 0.30986(17) 0.0388(10) Uani 1 1 d . . . . .
C2B C 0.4724(9) 0.25188(17) 0.27991(17) 0.0355(9) Uani 1 1 d . . . . .
H2B H 0.33053 0.245278 0.250577 0.043 Uiso 1 1 calc R . . . .
C3B C 0.4748(8) 0.20216(16) 0.32267(16) 0.0318(8) Uani 1 1 d . . . . .
C4B C 0.6787(9) 0.19625(18) 0.36307(18) 0.0380(9) Uani 1 1 d . . . . .
H4B H 0.816611 0.222215 0.362335 0.046 Uiso 1 1 calc R . . . .
C5B C 0.6799(10) 0.15274(19) 0.40400(19) 0.0427(10) Uani 1 1 d . . . . .
H5B H 0.818325 0.149255 0.431403 0.051 Uiso 1 1 calc R . . . .
C6B C 0.4822(10) 0.11433(19) 0.40549(19) 0.0440(11) Uani 1 1 d . . . . .
H6B H 0.484616 0.084338 0.433544 0.053 Uiso 1 1 calc R . . . .
C7B C 0.2806(9) 0.1199(2) 0.3657(2) 0.0467(11) Uani 1 1 d . . . . .
H7B H 0.143821 0.093625 0.366486 0.056 Uiso 1 1 calc R . . . .
C8B C 0.2767(10) 0.16398(19) 0.32449(19) 0.0416(10) Uani 1 1 d . . . . .
H8B H 0.136744 0.167678 0.297516 0.05 Uiso 1 1 calc R . . . .
C9B C 0.6306(9) 0.39897(17) 0.35361(17) 0.0366(9) Uani 1 1 d . . . . .
H9B H 0.475768 0.401265 0.373608 0.044 Uiso 1 1 calc R . . . .
C10B C 0.6203(8) 0.44729(16) 0.30907(17) 0.0335(9) Uani 1 1 d . . . . .
C11B C 0.8019(9) 0.44966(18) 0.27066(18) 0.0373(9) Uani 1 1 d . . . . .
H11B H 0.93451 0.421924 0.273162 0.045 Uiso 1 1 calc R . . . .
C12B C 0.7872(10) 0.4926(2) 0.22909(19) 0.0434(10) Uani 1 1 d . . . . .
H12B H 0.909643 0.493977 0.202807 0.052 Uiso 1 1 calc R . . . .
C13B C 0.5965(9) 0.53348(19) 0.2253(2) 0.0436(10) Uani 1 1 d . . . . .
H13B H 0.587516 0.562591 0.196365 0.052 Uiso 1 1 calc R . . . .
C14B C 0.4181(9) 0.53205(19) 0.2638(2) 0.0426(10) Uani 1 1 d . . . . .
H14B H 0.287824 0.560384 0.261672 0.051 Uiso 1 1 calc R . . . .
C15B C 0.4321(9) 0.48860(17) 0.30559(18) 0.0369(9) Uani 1 1 d . . . . .
H15B H 0.3102 0.48745 0.332014 0.044 Uiso 1 1 calc R . . . .
C16B C 0.8575(10) 0.4052(2) 0.3982(2) 0.0482(11) Uani 1 1 d . . . . .
H16J H 0.857701 0.444767 0.415071 0.072 Uiso 1 1 calc GR . . . .
H16K H 1.011123 0.399404 0.379912 0.072 Uiso 1 1 calc GR . . . .
H16L H 0.846775 0.375353 0.427819 0.072 Uiso 1 1 calc GR . . . .
C17B C 0.7006(12) 0.2112(2) 0.2118(2) 0.0540(13) Uani 1 1 d . . . . .
H17G H 0.566743 0.217669 0.181739 0.081 Uiso 1 1 calc GR . . . .
H17H H 0.680356 0.172288 0.228892 0.081 Uiso 1 1 calc GR . . . .
H17I H 0.861314 0.212968 0.195727 0.081 Uiso 1 1 calc GR . . . .
O1C O 0.5056(6) 0.17505(13) 0.05647(14) 0.0425(7) Uani 1 1 d . . . . .
O2C O -0.0273(6) 0.26267(14) 0.01029(12) 0.0422(7) Uani 1 1 d . . . . .
N1C N 0.0943(7) 0.15910(14) 0.06340(14) 0.0353(8) Uani 1 1 d . . . . .
H1C H -0.056129 0.174027 0.05725 0.042 Uiso 1 1 calc R . . . .
C1C C 0.2897(8) 0.19183(17) 0.05119(16) 0.0340(9) Uani 1 1 d . . . . .
C2C C 0.2264(8) 0.25539(17) 0.03124(17) 0.0330(8) Uani 1 1 d . . . . .
H2C H 0.334355 0.266271 0.000781 0.04 Uiso 1 1 calc R . . . .
C3C C 0.2767(8) 0.29767(16) 0.08007(16) 0.0319(8) Uani 1 1 d . . . . .
C4C C 0.4821(9) 0.33386(18) 0.08490(19) 0.0397(10) Uani 1 1 d . . . . .
H4C H 0.598935 0.332012 0.057356 0.048 Uiso 1 1 calc R . . . .
C5C C 0.5195(10) 0.3730(2) 0.1298(2) 0.0468(11) Uani 1 1 d . . . . .
H5C H 0.660224 0.398397 0.132406 0.056 Uiso 1 1 calc R . . . .
C6C C 0.3535(10) 0.3755(2) 0.17070(19) 0.0467(11) Uani 1 1 d . . . . .
H6C H 0.380167 0.40245 0.201312 0.056 Uiso 1 1 calc R . . . .
C7C C 0.1496(9) 0.3389(2) 0.16705(18) 0.0429(10) Uani 1 1 d . . . . .
H7C H 0.036271 0.34 0.195385 0.051 Uiso 1 1 calc R . . . .
C8C C 0.1102(9) 0.30017(18) 0.12173(17) 0.0367(9) Uani 1 1 d . . . . .
H8C H -0.031567 0.275129 0.119011 0.044 Uiso 1 1 calc R . . . .
C9C C 0.1241(9) 0.09912(16) 0.08672(17) 0.0351(9) Uani 1 1 d . . . . .
H9C H 0.303589 0.093584 0.099934 0.042 Uiso 1 1 calc R . . . .
C10C C 0.0541(8) 0.05222(17) 0.04248(17) 0.0340(9) Uani 1 1 d . . . . .
C11C C 0.2137(10) 0.0055(2) 0.0353(2) 0.0464(11) Uani 1 1 d . . . . .
H11C H 0.367245 0.003179 0.057971 0.056 Uiso 1 1 calc R . . . .
C12C C 0.1519(12) -0.0380(2) -0.0047(2) 0.0550(13) Uani 1 1 d . . . . .
H12C H 0.263507 -0.069711 -0.009281 0.066 Uiso 1 1 calc R . . . .
C13C C -0.0716(11) -0.0353(2) -0.0381(2) 0.0542(13) Uani 1 1 d . . . . .
H13C H -0.113947 -0.065083 -0.065485 0.065 Uiso 1 1 calc R . . . .
C14C C -0.2310(10) 0.0107(2) -0.0311(2) 0.0517(12) Uani 1 1 d . . . . .
H14C H -0.383518 0.012942 -0.054282 0.062 Uiso 1 1 calc R . . . .
C15C C -0.1731(9) 0.0539(2) 0.0091(2) 0.0417(10) Uani 1 1 d . . . . .
H15C H -0.287837 0.084892 0.014089 0.05 Uiso 1 1 calc R . . . .
C16C C -0.0246(10) 0.0929(2) 0.13784(18) 0.0451(11) Uani 1 1 d . . . . .
H16M H 0.045677 0.118952 0.168154 0.068 Uiso 1 1 calc GR . . . .
H16N H -0.017362 0.051811 0.151008 0.068 Uiso 1 1 calc GR . . . .
H16O H -0.197904 0.103963 0.127286 0.068 Uiso 1 1 calc GR . . . .
C17C C -0.0813(13) 0.2428(3) -0.0446(2) 0.0624(15) Uani 1 1 d . . . . .
H17J H 0.014403 0.265666 -0.07015 0.094 Uiso 1 1 calc GR . . . .
H17K H -0.259195 0.247745 -0.055617 0.094 Uiso 1 1 calc GR . . . .
H17L H -0.037314 0.20084 -0.046816 0.094 Uiso 1 1 calc GR . . . .
O1D O 1.1187(17) 0.8347(5) 0.1875(4) 0.061(2) Uani 0.508(10) 1 d . U P A 2
O1E O 1.1404(16) 0.8000(5) 0.1913(3) 0.052(2) Uani 0.492(10) 1 d . U P A 1
O2D O 0.5520(16) 0.8954(3) 0.1293(3) 0.055(2) Uani 0.508(10) 1 d . U P A 2
O2E O 0.5864(14) 0.7407(3) 0.2423(4) 0.045(2) Uani 0.492(10) 1 d . U P A 1
N1D N 0.7283(19) 0.8095(4) 0.2047(4) 0.042(2) Uani 0.508(10) 1 d . U P A 2
H1D H 0.572376 0.821044 0.203767 0.05 Uiso 0.508(10) 1 calc R . P A 2
N1E N 0.738(2) 0.8308(5) 0.1807(5) 0.043(2) Uani 0.492(10) 1 d D U P A 1
C0AA C 0.9191(19) 0.7934(4) 0.1972(3) 0.039(2) Uani 0.492(10) 1 d . U P A 1
C1D C 0.892(2) 0.8454(4) 0.1841(4) 0.042(3) Uani 0.508(10) 1 d . U P A 2
C2D C 0.791(4) 0.8881(7) 0.1544(9) 0.040(4) Uani 0.508(10) 1 d . U P A 2
H2D H 0.90835 0.899359 0.125869 0.048 Uiso 0.508(10) 1 calc R . P A 2
C2E C 0.824(4) 0.7353(8) 0.2254(10) 0.041(4) Uani 0.492(10) 1 d . U P A 1
H2E H 0.944054 0.7216 0.257166 0.05 Uiso 0.492(10) 1 calc R . P A 1
C3D C 0.7722(10) 0.9454(2) 0.1977(2) 0.0495(12) Uani 1 1 d . . . . .
C4D C 0.9669(11) 0.9544(2) 0.2397(2) 0.0528(13) Uani 1 1 d . . . . .
H4D H 1.106803 0.928761 0.241995 0.063 Uiso 1 1 calc R . . . .
C5D C 0.9569(11) 1.0006(2) 0.2781(2) 0.0544(13) Uani 1 1 d . . . . .
H5D H 1.090029 1.006224 0.3065 0.065 Uiso 1 1 calc R . . . .
C6D C 0.7563(11) 1.0383(2) 0.2753(2) 0.0561(13) Uani 1 1 d . . . . .
H6D H 0.751233 1.07002 0.301342 0.067 Uiso 1 1 calc R . . . .
C7D C 0.5621(11) 1.0295(3) 0.2341(2) 0.0576(13) Uani 1 1 d . . . . .
H7D H 0.422179 1.055134 0.232116 0.069 Uiso 1 1 calc R . . . .
C8D C 0.5709(11) 0.9835(2) 0.1957(2) 0.0566(13) Uani 1 1 d . . . . .
H8D H 0.436586 0.978025 0.167576 0.068 Uiso 1 1 calc R . . . .
C9D C 0.794(5) 0.7533(7) 0.2284(11) 0.050(5) Uani 0.508(10) 1 d . U P A 2
H9D H 0.963307 0.75741 0.248731 0.061 Uiso 0.508(10) 1 calc R . P A 2
C9E C 0.796(5) 0.9041(8) 0.1571(11) 0.046(5) Uani 0.492(10) 1 d . U P A 1
H9E H 0.973765 0.905014 0.148619 0.055 Uiso 0.492(10) 1 calc R . P A 1
H1E H 0.577(5) 0.829(6) 0.183(5) 0.055 Uiso 0.492(10) 1 d DR . P A 1
C10D C 0.8073(10) 0.6964(3) 0.1825(2) 0.0532(13) Uani 1 1 d . . . . .
C11D C 0.6048(10) 0.6907(2) 0.1422(2) 0.0512(12) Uani 1 1 d . . . . .
H11D H 0.467927 0.716996 0.142814 0.061 Uiso 1 1 calc R . . . .
C12D C 0.6017(11) 0.6470(3) 0.1012(2) 0.0561(13) Uani 1 1 d . . . . .
H12D H 0.462922 0.643396 0.07391 0.067 Uiso 1 1 calc R . . . .
C13D C 0.8015(11) 0.6084(3) 0.1000(3) 0.0606(14) Uani 1 1 d . . . . .
H13D H 0.799503 0.57846 0.071926 0.073 Uiso 1 1 calc R . . . .
C14D C 1.0040(12) 0.6137(3) 0.1401(3) 0.0655(16) Uani 1 1 d . . . . .
H14D H 1.140812 0.5874 0.139477 0.079 Uiso 1 1 calc R . . . .
C15D C 1.0055(11) 0.6578(3) 0.1811(2) 0.0663(17) Uani 1 1 d . . . . .
H15D H 1.144164 0.661467 0.208419 0.08 Uiso 1 1 calc R . . . .
C16D C 0.607(2) 0.7375(6) 0.2750(6) 0.051(3) Uani 0.508(10) 1 d . U P A 2
H16A H 0.436212 0.736073 0.257092 0.076 Uiso 0.508(10) 1 calc GR . P A 2
H16B H 0.618515 0.767904 0.304562 0.076 Uiso 0.508(10) 1 calc GR . P A 2
H16C H 0.650863 0.698948 0.291877 0.076 Uiso 0.508(10) 1 calc GR . P A 2
C16E C 0.633(3) 0.8928(6) 0.0974(6) 0.062(3) Uani 0.492(10) 1 d . U P A 1
H16D H 0.456533 0.891874 0.103537 0.094 Uiso 0.492(10) 1 calc GR . P A 1
H16E H 0.681464 0.854991 0.0815 0.094 Uiso 0.492(10) 1 calc GR . P A 1
H16F H 0.663997 0.924868 0.071127 0.094 Uiso 0.492(10) 1 calc GR . P A 1
C17D C 0.557(3) 0.8602(6) 0.0788(5) 0.067(4) Uani 0.508(10) 1 d . U P A 2
H17A H 0.675636 0.877304 0.054533 0.101 Uiso 0.508(10) 1 calc GR . P A 2
H17B H 0.390799 0.859747 0.058419 0.101 Uiso 0.508(10) 1 calc GR . P A 2
H17C H 0.606921 0.819703 0.089059 0.101 Uiso 0.508(10) 1 calc GR . P A 2
C19E C 0.591(3) 0.7669(6) 0.2954(5) 0.057(3) Uani 0.492(10) 1 d . U P A 1
H19A H 0.716616 0.79834 0.298481 0.086 Uiso 0.492(10) 1 calc GR . P A 1
H19B H 0.632734 0.737065 0.324636 0.086 Uiso 0.492(10) 1 calc GR . P A 1
H19C H 0.42769 0.783817 0.300446 0.086 Uiso 0.492(10) 1 calc GR . P A 1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O1A C1A 1.227(5) . ?
O2A C2A 1.408(5) . ?
O2A C17A 1.437(5) . ?
N1A H1A 0.88 . ?
N1A C1A 1.355(6) . ?
N1A C9A 1.468(5) . ?
C1A C2A 1.537(5) . ?
C2A H2A 1 . ?
C2A C3A 1.516(5) . ?
C3A C4A 1.398(6) . ?
C3A C8A 1.384(6) . ?
C4A H4A 0.95 . ?
C4A C5A 1.389(6) . ?
C5A H5A 0.95 . ?
C5A C6A 1.381(7) . ?
C6A H6A 0.95 . ?
C6A C7A 1.380(7) . ?
C7A H7A 0.95 . ?
C7A C8A 1.392(6) . ?
C8A H8A 0.95 . ?
C9A H9A 1 . ?
C9A C10A 1.519(6) . ?
C9A C16A 1.529(7) . ?
C10A C11A 1.394(6) . ?
C10A C15A 1.378(6) . ?
C11A H11A 0.95 . ?
C11A C12A 1.383(6) . ?
C12A H12A 0.95 . ?
C12A C13A 1.378(7) . ?
C13A H13A 0.95 . ?
C13A C14A 1.387(6) . ?
C14A H14A 0.95 . ?
C14A C15A 1.390(6) . ?
C15A H15A 0.95 . ?
C16A H16G 0.98 . ?
C16A H16H 0.98 . ?
C16A H16I 0.98 . ?
C17A H17D 0.98 . ?
C17A H17E 0.98 . ?
C17A H17F 0.98 . ?
O1B C1B 1.231(6) . ?
O2B C2B 1.395(5) . ?
O2B C17B 1.399(6) . ?
N1B H1B 0.88 . ?
N1B C1B 1.330(6) . ?
N1B C9B 1.468(5) . ?
C1B C2B 1.557(6) . ?
C2B H2B 1 . ?
C2B C3B 1.514(5) . ?
C3B C4B 1.401(6) . ?
C3B C8B 1.379(6) . ?
C4B H4B 0.95 . ?
C4B C5B 1.383(6) . ?
C5B H5B 0.95 . ?
C5B C6B 1.380(7) . ?
C6B H6B 0.95 . ?
C6B C7B 1.382(7) . ?
C7B H7B 0.95 . ?
C7B C8B 1.396(6) . ?
C8B H8B 0.95 . ?
C9B H9B 1 . ?
C9B C10B 1.518(5) . ?
C9B C16B 1.554(7) . ?
C10B C11B 1.400(6) . ?
C10B C15B 1.378(6) . ?
C11B H11B 0.95 . ?
C11B C12B 1.382(6) . ?
C12B H12B 0.95 . ?
C12B C13B 1.382(7) . ?
C13B H13B 0.95 . ?
C13B C14B 1.387(6) . ?
C14B H14B 0.95 . ?
C14B C15B 1.394(6) . ?
C15B H15B 0.95 . ?
C16B H16J 0.98 . ?
C16B H16K 0.98 . ?
C16B H16L 0.98 . ?
C17B H17G 0.98 . ?
C17B H17H 0.98 . ?
C17B H17I 0.98 . ?
O1C C1C 1.222(5) . ?
O2C C2C 1.426(5) . ?
O2C C17C 1.385(6) . ?
N1C H1C 0.88 . ?
N1C C1C 1.343(5) . ?
N1C C9C 1.468(5) . ?
C1C C2C 1.542(5) . ?
C2C H2C 1 . ?
C2C C3C 1.509(6) . ?
C3C C4C 1.375(6) . ?
C3C C8C 1.397(5) . ?
C4C H4C 0.95 . ?
C4C C5C 1.387(7) . ?
C5C H5C 0.95 . ?
C5C C6C 1.382(7) . ?
C6C H6C 0.95 . ?
C6C C7C 1.375(7) . ?
C7C H7C 0.95 . ?
C7C C8C 1.389(6) . ?
C8C H8C 0.95 . ?
C9C H9C 1 . ?
C9C C10C 1.517(6) . ?
C9C C16C 1.522(5) . ?
C10C C11C 1.384(6) . ?
C10C C15C 1.401(7) . ?
C11C H11C 0.95 . ?
C11C C12C 1.386(7) . ?
C12C H12C 0.95 . ?
C12C C13C 1.386(8) . ?
C13C H13C 0.95 . ?
C13C C14C 1.370(8) . ?
C14C H14C 0.95 . ?
C14C C15C 1.383(7) . ?
C15C H15C 0.95 . ?
C16C H16M 0.98 . ?
C16C H16N 0.98 . ?
C16C H16O 0.98 . ?
C17C H17J 0.98 . ?
C17C H17K 0.98 . ?
C17C H17L 0.98 . ?
O1D C1D 1.243(16) . ?
O1E C0AA 1.225(13) . ?
O2D C2D 1.39(2) . ?
O2D C17D 1.441(13) . ?
O2E C2E 1.38(3) . ?
O2E C19E 1.393(14) . ?
N1D H1D 0.88 . ?
N1D C1D 1.327(15) . ?
N1D C9D 1.42(2) . ?
N1E C0AA 1.327(15) . ?
N1E C9E 1.78(2) . ?
N1E H1E 0.880(15) . ?
C0AA C2E 1.58(2) . ?
C1D C2D 1.29(2) . ?
C2D H2D 1 . ?
C2D C3D 1.66(2) . ?
C2E H2E 1 . ?
C2E C10D 1.34(2) . ?
C3D C4D 1.398(8) . ?
C3D C8D 1.385(8) . ?
C3D C9E 1.36(2) . ?
C4D H4D 0.95 . ?
C4D C5D 1.392(8) . ?
C5D H5D 0.95 . ?
C5D C6D 1.376(8) . ?
C6D H6D 0.95 . ?
C6D C7D 1.383(9) . ?
C7D H7D 0.95 . ?
C7D C8D 1.387(8) . ?
C8D H8D 0.95 . ?
C9D H9D 1 . ?
C9D C10D 1.69(2) . ?
C9D C16D 1.61(3) . ?
C9E H9E 1 . ?
C9E C16E 1.62(3) . ?
C10D C11D 1.393(7) . ?
C10D C15D 1.383(9) . ?
C11D H11D 0.95 . ?
C11D C12D 1.386(8) . ?
C12D H12D 0.95 . ?
C12D C13D 1.390(9) . ?
C13D H13D 0.95 . ?
C13D C14D 1.389(9) . ?
C14D H14D 0.95 . ?
C14D C15D 1.394(10) . ?
C15D H15D 0.95 . ?
C16D H16A 0.98 . ?
C16D H16B 0.98 . ?
C16D H16C 0.98 . ?
C16E H16D 0.98 . ?
C16E H16E 0.98 . ?
C16E H16F 0.98 . ?
C17D H17A 0.98 . ?
C17D H17B 0.98 . ?
C17D H17C 0.98 . ?
C19E H19A 0.98 . ?
C19E H19B 0.98 . ?
C19E H19C 0.98 . ?

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
C2A O2A C17A 112.6(3) . . ?
C1A N1A H1A 119.5 . . ?
C1A N1A C9A 121.1(3) . . ?
C9A N1A H1A 119.5 . . ?
O1A C1A N1A 123.6(4) . . ?
O1A C1A C2A 121.4(4) . . ?
N1A C1A C2A 115.0(4) . . ?
O2A C2A C1A 112.1(3) . . ?
O2A C2A H2A 108.5 . . ?
O2A C2A C3A 108.7(3) . . ?
C1A C2A H2A 108.5 . . ?
C3A C2A C1A 110.6(3) . . ?
C3A C2A H2A 108.5 . . ?
C4A C3A C2A 120.1(4) . . ?
C8A C3A C2A 120.9(4) . . ?
C8A C3A C4A 119.1(4) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A C3A 119.5(4) . . ?
C5A C4A H4A 120.2 . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A C4A 121.1(4) . . ?
C6A C5A H5A 119.4 . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A C5A 119.4(4) . . ?
C7A C6A H6A 120.3 . . ?
C6A C7A H7A 120 . . ?
C6A C7A C8A 120.1(4) . . ?
C8A C7A H7A 120 . . ?
C3A C8A C7A 120.7(4) . . ?
C3A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
N1A C9A H9A 108.1 . . ?
N1A C9A C10A 111.3(3) . . ?
N1A C9A C16A 109.3(4) . . ?
C10A C9A H9A 108.1 . . ?
C10A C9A C16A 111.9(4) . . ?
C16A C9A H9A 108.1 . . ?
C11A C10A C9A 120.5(4) . . ?
C15A C10A C9A 120.9(4) . . ?
C15A C10A C11A 118.6(4) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A C10A 120.3(4) . . ?
C12A C11A H11A 119.8 . . ?
C11A C12A H12A 119.6 . . ?
C13A C12A C11A 120.8(4) . . ?
C13A C12A H12A 119.6 . . ?
C12A C13A H13A 120.4 . . ?
C12A C13A C14A 119.3(4) . . ?
C14A C13A H13A 120.4 . . ?
C13A C14A H14A 120.1 . . ?
C13A C14A C15A 119.8(4) . . ?
C15A C14A H14A 120.1 . . ?
C10A C15A C14A 121.2(4) . . ?
C10A C15A H15A 119.4 . . ?
C14A C15A H15A 119.4 . . ?
C9A C16A H16G 109.5 . . ?
C9A C16A H16H 109.5 . . ?
C9A C16A H16I 109.5 . . ?
H16G C16A H16H 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
O2A C17A H17D 109.5 . . ?
O2A C17A H17E 109.5 . . ?
O2A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C2B O2B C17B 111.7(4) . . ?
C1B N1B H1B 119.7 . . ?
C1B N1B C9B 120.6(4) . . ?
C9B N1B H1B 119.7 . . ?
O1B C1B N1B 124.8(4) . . ?
O1B C1B C2B 120.9(4) . . ?
N1B C1B C2B 114.3(4) . . ?
O2B C2B C1B 108.9(3) . . ?
O2B C2B H2B 108.5 . . ?
O2B C2B C3B 112.9(4) . . ?
C1B C2B H2B 108.5 . . ?
C3B C2B C1B 109.5(3) . . ?
C3B C2B H2B 108.5 . . ?
C4B C3B C2B 119.3(4) . . ?
C8B C3B C2B 121.7(4) . . ?
C8B C3B C4B 118.9(4) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B C3B 120.2(4) . . ?
C5B C4B H4B 119.9 . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B C4B 120.7(4) . . ?
C6B C5B H5B 119.6 . . ?
C5B C6B H6B 120.3 . . ?
C5B C6B C7B 119.3(4) . . ?
C7B C6B H6B 120.3 . . ?
C6B C7B H7B 119.8 . . ?
C6B C7B C8B 120.4(4) . . ?
C8B C7B H7B 119.8 . . ?
C3B C8B C7B 120.4(5) . . ?
C3B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
N1B C9B H9B 108.3 . . ?
N1B C9B C10B 110.3(3) . . ?
N1B C9B C16B 108.7(4) . . ?
C10B C9B H9B 108.3 . . ?
C10B C9B C16B 112.8(4) . . ?
C16B C9B H9B 108.3 . . ?
C11B C10B C9B 119.9(4) . . ?
C15B C10B C9B 120.7(4) . . ?
C15B C10B C11B 119.5(4) . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B C10B 119.6(4) . . ?
C12B C11B H11B 120.2 . . ?
C11B C12B H12B 119.6 . . ?
C11B C12B C13B 120.7(4) . . ?
C13B C12B H12B 119.6 . . ?
C12B C13B H13B 120 . . ?
C12B C13B C14B 120.0(4) . . ?
C14B C13B H13B 120 . . ?
C13B C14B H14B 120.3 . . ?
C13B C14B C15B 119.3(4) . . ?
C15B C14B H14B 120.3 . . ?
C10B C15B C14B 120.8(4) . . ?
C10B C15B H15B 119.6 . . ?
C14B C15B H15B 119.6 . . ?
C9B C16B H16J 109.5 . . ?
C9B C16B H16K 109.5 . . ?
C9B C16B H16L 109.5 . . ?
H16J C16B H16K 109.5 . . ?
H16J C16B H16L 109.5 . . ?
H16K C16B H16L 109.5 . . ?
O2B C17B H17G 109.5 . . ?
O2B C17B H17H 109.5 . . ?
O2B C17B H17I 109.5 . . ?
H17G C17B H17H 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
C17C O2C C2C 114.0(4) . . ?
C1C N1C H1C 119 . . ?
C1C N1C C9C 121.9(4) . . ?
C9C N1C H1C 119 . . ?
O1C C1C N1C 124.7(4) . . ?
O1C C1C C2C 120.3(4) . . ?
N1C C1C C2C 115.0(4) . . ?
O2C C2C C1C 113.3(3) . . ?
O2C C2C H2C 108.9 . . ?
O2C C2C C3C 107.3(3) . . ?
C1C C2C H2C 108.9 . . ?
C3C C2C C1C 109.5(3) . . ?
C3C C2C H2C 108.9 . . ?
C4C C3C C2C 122.0(3) . . ?
C4C C3C C8C 118.9(4) . . ?
C8C C3C C2C 119.1(4) . . ?
C3C C4C H4C 119.8 . . ?
C3C C4C C5C 120.3(4) . . ?
C5C C4C H4C 119.8 . . ?
C4C C5C H5C 119.8 . . ?
C6C C5C C4C 120.5(5) . . ?
C6C C5C H5C 119.8 . . ?
C5C C6C H6C 120 . . ?
C7C C6C C5C 119.9(4) . . ?
C7C C6C H6C 120 . . ?
C6C C7C H7C 120.2 . . ?
C6C C7C C8C 119.6(4) . . ?
C8C C7C H7C 120.2 . . ?
C3C C8C H8C 119.6 . . ?
C7C C8C C3C 120.7(4) . . ?
C7C C8C H8C 119.6 . . ?
N1C C9C H9C 107.7 . . ?
N1C C9C C10C 111.8(3) . . ?
N1C C9C C16C 109.8(3) . . ?
C10C C9C H9C 107.7 . . ?
C10C C9C C16C 111.8(4) . . ?
C16C C9C H9C 107.7 . . ?
C11C C10C C9C 120.0(4) . . ?
C11C C10C C15C 118.3(4) . . ?
C15C C10C C9C 121.7(4) . . ?
C10C C11C H11C 119.6 . . ?
C10C C11C C12C 120.8(5) . . ?
C12C C11C H11C 119.6 . . ?
C11C C12C H12C 119.8 . . ?
C13C C12C C11C 120.3(5) . . ?
C13C C12C H12C 119.8 . . ?
C12C C13C H13C 120.3 . . ?
C14C C13C C12C 119.3(5) . . ?
C14C C13C H13C 120.3 . . ?
C13C C14C H14C 119.5 . . ?
C13C C14C C15C 120.9(5) . . ?
C15C C14C H14C 119.5 . . ?
C10C C15C H15C 119.8 . . ?
C14C C15C C10C 120.3(4) . . ?
C14C C15C H15C 119.8 . . ?
C9C C16C H16M 109.5 . . ?
C9C C16C H16N 109.5 . . ?
C9C C16C H16O 109.5 . . ?
H16M C16C H16N 109.5 . . ?
H16M C16C H16O 109.5 . . ?
H16N C16C H16O 109.5 . . ?
O2C C17C H17J 109.5 . . ?
O2C C17C H17K 109.5 . . ?
O2C C17C H17L 109.5 . . ?
H17J C17C H17K 109.5 . . ?
H17J C17C H17L 109.5 . . ?
H17K C17C H17L 109.5 . . ?
C2D O2D C17D 102.0(12) . . ?
C2E O2E C19E 110.9(13) . . ?
C1D N1D H1D 118.6 . . ?
C1D N1D C9D 122.7(14) . . ?
C9D N1D H1D 118.6 . . ?
C0AA N1E C9E 122.6(13) . . ?
C0AA N1E H1E 131(9) . . ?
C9E N1E H1E 106(9) . . ?
O1E C0AA N1E 126.2(10) . . ?
O1E C0AA C2E 120.5(12) . . ?
N1E C0AA C2E 113.3(12) . . ?
O1D C1D N1D 122.9(10) . . ?
O1D C1D C2D 123.2(15) . . ?
C2D C1D N1D 113.4(15) . . ?
O2D C2D H2D 107.5 . . ?
O2D C2D C3D 93.8(12) . . ?
C1D C2D O2D 131.1(17) . . ?
C1D C2D H2D 107.5 . . ?
C1D C2D C3D 107.0(14) . . ?
C3D C2D H2D 107.5 . . ?
O2E C2E C0AA 113.3(13) . . ?
O2E C2E H2E 111.4 . . ?
C0AA C2E H2E 111.4 . . ?
C10D C2E O2E 106.0(16) . . ?
C10D C2E C0AA 103.0(14) . . ?
C10D C2E H2E 111.4 . . ?
C4D C3D C2D 118.0(9) . . ?
C8D C3D C2D 123.8(9) . . ?
C8D C3D C4D 118.2(5) . . ?
C9E C3D C4D 119.6(12) . . ?
C9E C3D C8D 121.8(12) . . ?
C3D C4D H4D 119.8 . . ?
C5D C4D C3D 120.4(5) . . ?
C5D C4D H4D 119.8 . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D C4D 120.7(6) . . ?
C6D C5D H5D 119.7 . . ?
C5D C6D H6D 120.3 . . ?
C5D C6D C7D 119.4(5) . . ?
C7D C6D H6D 120.3 . . ?
C6D C7D H7D 119.9 . . ?
C6D C7D C8D 120.2(5) . . ?
C8D C7D H7D 119.9 . . ?
C3D C8D C7D 121.2(6) . . ?
C3D C8D H8D 119.4 . . ?
C7D C8D H8D 119.4 . . ?
N1D C9D H9D 107 . . ?
N1D C9D C10D 116.7(18) . . ?
N1D C9D C16D 108.7(16) . . ?
C10D C9D H9D 107 . . ?
C16D C9D H9D 107 . . ?
C16D C9D C10D 110.0(14) . . ?
N1E C9E H9E 106.4 . . ?
C3D C9E N1E 112.6(16) . . ?
C3D C9E H9E 106.4 . . ?
C3D C9E C16E 130.7(18) . . ?
C16E C9E N1E 91.9(11) . . ?
C16E C9E H9E 106.4 . . ?
C2E C10D C11D 125.2(11) . . ?
C2E C10D C15D 115.5(11) . . ?
C11D C10D C9D 115.9(10) . . ?
C15D C10D C9D 124.9(10) . . ?
C15D C10D C11D 119.2(6) . . ?
C10D C11D H11D 119.8 . . ?
C12D C11D C10D 120.5(5) . . ?
C12D C11D H11D 119.8 . . ?
C11D C12D H12D 120 . . ?
C11D C12D C13D 120.1(6) . . ?
C13D C12D H12D 120 . . ?
C12D C13D H13D 120.1 . . ?
C14D C13D C12D 119.8(6) . . ?
C14D C13D H13D 120.1 . . ?
C13D C14D H14D 120.2 . . ?
C13D C14D C15D 119.7(6) . . ?
C15D C14D H14D 120.2 . . ?
C10D C15D C14D 120.7(6) . . ?
C10D C15D H15D 119.6 . . ?
C14D C15D H15D 119.6 . . ?
C9D C16D H16A 109.5 . . ?
C9D C16D H16B 109.5 . . ?
C9D C16D H16C 109.5 . . ?
H16A C16D H16B 109.5 . . ?
H16A C16D H16C 109.5 . . ?
H16B C16D H16C 109.5 . . ?
C9E C16E H16D 109.5 . . ?
C9E C16E H16E 109.5 . . ?
C9E C16E H16F 109.5 . . ?
H16D C16E H16E 109.5 . . ?
H16D C16E H16F 109.5 . . ?
H16E C16E H16F 109.5 . . ?
O2D C17D H17A 109.5 . . ?
O2D C17D H17B 109.5 . . ?
O2D C17D H17C 109.5 . . ?
H17A C17D H17B 109.5 . . ?
H17A C17D H17C 109.5 . . ?
H17B C17D H17C 109.5 . . ?
O2E C19E H19A 109.5 . . ?
O2E C19E H19B 109.5 . . ?
O2E C19E H19C 109.5 . . ?
H19A C19E H19B 109.5 . . ?
H19A C19E H19C 109.5 . . ?
H19B C19E H19C 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
O1A C1A C2A O2A 151.4(4) . . . . ?
O1A C1A C2A C3A -87.2(5) . . . . ?
O2A C2A C3A C4A 171.0(4) . . . . ?
O2A C2A C3A C8A -9.2(5) . . . . ?
N1A C1A C2A O2A -29.4(5) . . . . ?
N1A C1A C2A C3A 92.0(4) . . . . ?
N1A C9A C10A C11A -55.4(5) . . . . ?
N1A C9A C10A C15A 125.3(4) . . . . ?
C1A N1A C9A C10A -81.7(5) . . . . ?
C1A N1A C9A C16A 154.2(4) . . . . ?
C1A C2A C3A C4A 47.6(5) . . . . ?
C1A C2A C3A C8A -132.7(4) . . . . ?
C2A C3A C4A C5A -178.1(4) . . . . ?
C2A C3A C8A C7A 177.8(4) . . . . ?
C3A C4A C5A C6A -1.2(7) . . . . ?
C4A C3A C8A C7A -2.4(6) . . . . ?
C4A C5A C6A C7A 0.6(7) . . . . ?
C5A C6A C7A C8A -0.8(7) . . . . ?
C6A C7A C8A C3A 1.8(7) . . . . ?
C8A C3A C4A C5A 2.2(6) . . . . ?
C9A N1A C1A O1A -4.7(6) . . . . ?
C9A N1A C1A C2A 176.2(3) . . . . ?
C9A C10A C11A C12A -178.7(4) . . . . ?
C9A C10A C15A C14A 178.8(4) . . . . ?
C10A C11A C12A C13A -0.2(7) . . . . ?
C11A C10A C15A C14A -0.4(6) . . . . ?
C11A C12A C13A C14A -0.3(7) . . . . ?
C12A C13A C14A C15A 0.4(6) . . . . ?
C13A C14A C15A C10A -0.1(6) . . . . ?
C15A C10A C11A C12A 0.6(6) . . . . ?
C16A C9A C10A C11A 67.2(5) . . . . ?
C16A C9A C10A C15A -112.0(4) . . . . ?
C17A O2A C2A C1A -74.0(4) . . . . ?
C17A O2A C2A C3A 163.5(3) . . . . ?
O1B C1B C2B O2B 152.5(4) . . . . ?
O1B C1B C2B C3B -83.5(5) . . . . ?
O2B C2B C3B C4B 49.8(5) . . . . ?
O2B C2B C3B C8B -133.0(4) . . . . ?
N1B C1B C2B O2B -29.7(5) . . . . ?
N1B C1B C2B C3B 94.2(4) . . . . ?
N1B C9B C10B C11B -54.5(5) . . . . ?
N1B C9B C10B C15B 124.8(4) . . . . ?
C1B N1B C9B C10B -88.9(5) . . . . ?
C1B N1B C9B C16B 146.9(4) . . . . ?
C1B C2B C3B C4B -71.8(5) . . . . ?
C1B C2B C3B C8B 105.4(5) . . . . ?
C2B C3B C4B C5B 177.2(4) . . . . ?
C2B C3B C8B C7B -177.6(4) . . . . ?
C3B C4B C5B C6B 0.5(6) . . . . ?
C4B C3B C8B C7B -0.4(6) . . . . ?
C4B C5B C6B C7B -0.5(7) . . . . ?
C5B C6B C7B C8B 0.0(7) . . . . ?
C6B C7B C8B C3B 0.5(7) . . . . ?
C8B C3B C4B C5B 0.0(6) . . . . ?
C9B N1B C1B O1B -5.0(6) . . . . ?
C9B N1B C1B C2B 177.3(3) . . . . ?
C9B C10B C11B C12B 177.9(4) . . . . ?
C9B C10B C15B C14B -178.2(4) . . . . ?
C10B C11B C12B C13B 0.6(7) . . . . ?
C11B C10B C15B C14B 1.0(6) . . . . ?
C11B C12B C13B C14B 0.5(7) . . . . ?
C12B C13B C14B C15B -0.8(7) . . . . ?
C13B C14B C15B C10B 0.0(7) . . . . ?
C15B C10B C11B C12B -1.3(6) . . . . ?
C16B C9B C10B C11B 67.3(5) . . . . ?
C16B C9B C10B C15B -113.4(4) . . . . ?
C17B O2B C2B C1B -161.6(4) . . . . ?
C17B O2B C2B C3B 76.6(5) . . . . ?
O1C C1C C2C O2C 161.3(4) . . . . ?
O1C C1C C2C C3C -79.0(5) . . . . ?
O2C C2C C3C C4C -132.5(4) . . . . ?
O2C C2C C3C C8C 47.6(4) . . . . ?
N1C C1C C2C O2C -20.7(5) . . . . ?
N1C C1C C2C C3C 98.9(4) . . . . ?
N1C C9C C10C C11C 130.4(4) . . . . ?
N1C C9C C10C C15C -51.2(5) . . . . ?
C1C N1C C9C C10C -104.0(4) . . . . ?
C1C N1C C9C C16C 131.2(4) . . . . ?
C1C C2C C3C C4C 104.2(4) . . . . ?
C1C C2C C3C C8C -75.7(5) . . . . ?
C2C C3C C4C C5C 178.7(4) . . . . ?
C2C C3C C8C C7C -179.5(4) . . . . ?
C3C C4C C5C C6C 1.2(7) . . . . ?
C4C C3C C8C C7C 0.5(6) . . . . ?
C4C C5C C6C C7C 0.0(7) . . . . ?
C5C C6C C7C C8C -0.9(7) . . . . ?
C6C C7C C8C C3C 0.6(7) . . . . ?
C8C C3C C4C C5C -1.4(6) . . . . ?
C9C N1C C1C O1C 2.2(6) . . . . ?
C9C N1C C1C C2C -175.6(3) . . . . ?
C9C C10C C11C C12C 179.6(4) . . . . ?
C9C C10C C15C C14C 179.6(4) . . . . ?
C10C C11C C12C C13C -0.2(8) . . . . ?
C11C C10C C15C C14C -1.9(6) . . . . ?
C11C C12C C13C C14C 0.0(8) . . . . ?
C12C C13C C14C C15C -0.8(8) . . . . ?
C13C C14C C15C C10C 1.8(7) . . . . ?
C15C C10C C11C C12C 1.1(6) . . . . ?
C16C C9C C10C C11C -106.0(5) . . . . ?
C16C C9C C10C C15C 72.4(5) . . . . ?
C17C O2C C2C C1C -79.6(5) . . . . ?
C17C O2C C2C C3C 159.4(4) . . . . ?
O1D C1D C2D O2D 154.2(18) . . . . ?
O1D C1D C2D C3D -94.8(16) . . . . ?
O1E C0AA C2E O2E 164.1(12) . . . . ?
O1E C0AA C2E C10D -81.8(17) . . . . ?
O2D C2D C3D C4D 172.4(7) . . . . ?
O2D C2D C3D C8D -5.5(15) . . . . ?
O2E C2E C10D C11D 35.0(18) . . . . ?
O2E C2E C10D C15D -141.9(10) . . . . ?
N1D C1D C2D O2D -18(3) . . . . ?
N1D C1D C2D C3D 93.3(14) . . . . ?
N1D C9D C10D C11D -48(2) . . . . ?
N1D C9D C10D C15D 129.2(15) . . . . ?
N1E C0AA C2E O2E -17.1(19) . . . . ?
N1E C0AA C2E C10D 97.0(14) . . . . ?
C0AA N1E C9E C3D -100.1(18) . . . . ?
C0AA N1E C9E C16E 123.8(13) . . . . ?
C0AA C2E C10D C11D -84.3(15) . . . . ?
C0AA C2E C10D C15D 98.8(12) . . . . ?
C1D N1D C9D C10D -84(2) . . . . ?
C1D N1D C9D C16D 151.5(13) . . . . ?
C1D C2D C3D C4D 37.2(18) . . . . ?
C1D C2D C3D C8D -140.7(12) . . . . ?
C2D C3D C4D C5D -178.2(9) . . . . ?
C2D C3D C8D C7D 178.1(9) . . . . ?
C2E C10D C11D C12D -176.8(12) . . . . ?
C2E C10D C15D C14D 177.1(11) . . . . ?
C3D C4D C5D C6D -0.2(7) . . . . ?
C4D C3D C8D C7D 0.2(7) . . . . ?
C4D C3D C9E N1E 80.2(18) . . . . ?
C4D C3D C9E C16E -165.9(17) . . . . ?
C4D C5D C6D C7D 0.6(7) . . . . ?
C5D C6D C7D C8D -0.6(7) . . . . ?
C6D C7D C8D C3D 0.2(7) . . . . ?
C8D C3D C4D C5D -0.2(7) . . . . ?
C8D C3D C9E N1E -106.7(14) . . . . ?
C8D C3D C9E C16E 7(3) . . . . ?
C9D N1D C1D O1D -5.5(19) . . . . ?
C9D N1D C1D C2D 166.5(17) . . . . ?
C9D C10D C11D C12D 177.4(10) . . . . ?
C9D C10D C15D C14D -177.2(11) . . . . ?
C9E N1E C0AA O1E -10.7(17) . . . . ?
C9E N1E C0AA C2E 170.6(14) . . . . ?
C9E C3D C4D C5D 173.2(12) . . . . ?
C9E C3D C8D C7D -173.0(12) . . . . ?
C10D C11D C12D C13D 0.0(7) . . . . ?
C11D C10D C15D C14D -0.1(7) . . . . ?
C11D C12D C13D C14D 0.1(8) . . . . ?
C12D C13D C14D C15D -0.1(8) . . . . ?
C13D C14D C15D C10D 0.1(8) . . . . ?
C15D C10D C11D C12D 0.0(7) . . . . ?
C16D C9D C10D C11D 76.3(14) . . . . ?
C16D C9D C10D C15D -106.5(15) . . . . ?
C17D O2D C2D C1D -80(2) . . . . ?
C17D O2D C2D C3D 163.9(9) . . . . ?
C19E O2E C2E C0AA -83.9(17) . . . . ?
C19E O2E C2E C10D 163.9(11) . . . . ?




# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
