# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_User-defined
_database_code_depnum_ccdc_archive 'CCDC 824677'
_audit_update_record             
;
2011-05-08 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
#TrackingRef 'CrystalStructure.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C16 H22 N2 O'
_chemical_formula_moiety         'C16 H22 N2 O'
_chemical_formula_weight         258.36
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.4834(10)
_cell_length_b                   6.1063(5)
_cell_length_c                   16.8547(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.786(8)
_cell_angle_gamma                90.0000
_cell_volume                     1441.27(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5817
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560.00
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            13507
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3258
_reflns_number_gt                1388
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1645
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3258
_refine_ls_number_parameters     172
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0827P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.38702(12) -0.1006(4) 0.56212(11) 0.1026(7) Uani 1.0 4 d . . .
N2 N 0.42351(10) 0.2395(3) 0.82157(9) 0.0508(5) Uani 1.0 4 d . . .
N3 N 0.35168(11) 0.1178(3) 0.92084(9) 0.0560(5) Uani 1.0 4 d . . .
C1 C 0.36695(12) 0.0889(3) 0.84515(11) 0.0479(5) Uani 1.0 4 d . . .
C2 C 0.32810(14) -0.0883(4) 0.79344(13) 0.0584(6) Uani 1.0 4 d . . .
C3 C 0.34546(13) -0.1008(4) 0.71835(13) 0.0611(6) Uani 1.0 4 d . . .
C4 C 0.40214(13) 0.0557(4) 0.69245(12) 0.0538(6) Uani 1.0 4 d . . .
C5 C 0.41977(14) 0.0465(5) 0.61050(13) 0.0674(7) Uani 1.0 4 d . . .
C6 C 0.47880(15) 0.2261(4) 0.58786(12) 0.0680(6) Uani 1.0 4 d . . .
C7 C 0.55420(13) 0.3217(4) 0.65994(12) 0.0567(6) Uani 1.0 4 d . . .
C8 C 0.50460(15) 0.3919(4) 0.72577(13) 0.0630(6) Uani 1.0 4 d . . .
C9 C 0.44048(12) 0.2217(3) 0.74734(11) 0.0489(5) Uani 1.0 4 d . . .
C10 C 0.37527(15) 0.3241(4) 0.96567(12) 0.0600(6) Uani 1.0 4 d . . .
C11 C 0.42414(15) 0.2845(4) 1.05379(12) 0.0695(7) Uani 1.0 4 d . . .
C12 C 0.3647(2) 0.1386(4) 1.09353(14) 0.0846(8) Uani 1.0 4 d . . .
C13 C 0.33999(18) -0.0734(4) 1.04498(14) 0.0746(7) Uani 1.0 4 d . . .
C14 C 0.29316(15) -0.0295(4) 0.95617(13) 0.0659(6) Uani 1.0 4 d . . .
C15 C 0.62989(14) 0.1491(4) 0.69342(15) 0.0785(7) Uani 1.0 4 d . . .
C16 C 0.60131(18) 0.5194(4) 0.63119(15) 0.0803(8) Uani 1.0 4 d . . .
H2 H 0.2913 -0.1942 0.8106 0.0701 Uiso 1.0 4 calc R . .
H3 H 0.3193 -0.2153 0.6834 0.0733 Uiso 1.0 4 calc R . .
H6A H 0.4365 0.3432 0.5618 0.0816 Uiso 1.0 4 calc R . .
H6B H 0.5105 0.1699 0.5479 0.0816 Uiso 1.0 4 calc R . .
H8A H 0.5530 0.4307 0.7751 0.0755 Uiso 1.0 4 calc R . .
H8B H 0.4671 0.5222 0.7069 0.0755 Uiso 1.0 4 calc R . .
H10A H 0.3172 0.4070 0.9620 0.0720 Uiso 1.0 4 calc R . .
H10B H 0.4165 0.4103 0.9407 0.0720 Uiso 1.0 4 calc R . .
H11A H 0.4351 0.4234 1.0826 0.0834 Uiso 1.0 4 calc R . .
H11B H 0.4857 0.2163 1.0578 0.0834 Uiso 1.0 4 calc R . .
H12A H 0.3064 0.2140 1.0956 0.1016 Uiso 1.0 4 calc R . .
H12B H 0.3999 0.1053 1.1493 0.1016 Uiso 1.0 4 calc R . .
H13A H 0.3978 -0.1576 1.0493 0.0895 Uiso 1.0 4 calc R . .
H13B H 0.2974 -0.1599 1.0684 0.0895 Uiso 1.0 4 calc R . .
H14A H 0.2841 -0.1666 0.9261 0.0791 Uiso 1.0 4 calc R . .
H14B H 0.2309 0.0359 0.9512 0.0791 Uiso 1.0 4 calc R . .
H15A H 0.6553 0.0954 0.6498 0.0942 Uiso 1.0 4 calc R . .
H15B H 0.6017 0.0301 0.7162 0.0942 Uiso 1.0 4 calc R . .
H15C H 0.6804 0.2128 0.7354 0.0942 Uiso 1.0 4 calc R . .
H16A H 0.6402 0.5945 0.6779 0.0963 Uiso 1.0 4 calc R . .
H16B H 0.5529 0.6169 0.6011 0.0963 Uiso 1.0 4 calc R . .
H16C H 0.6405 0.4712 0.5964 0.0963 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C5 1.224(3) yes . .
N2 C1 1.357(3) yes . .
N2 C9 1.340(3) yes . .
N3 C1 1.361(3) yes . .
N3 C10 1.464(3) yes . .
N3 C14 1.463(3) yes . .
C1 C2 1.413(3) yes . .
C2 C3 1.354(4) yes . .
C3 C4 1.400(3) yes . .
C4 C5 1.468(4) yes . .
C4 C9 1.389(3) yes . .
C5 C6 1.499(4) yes . .
C6 C7 1.527(3) yes . .
C7 C8 1.529(4) yes . .
C7 C15 1.522(3) yes . .
C7 C16 1.525(4) yes . .
C8 C9 1.499(3) yes . .
C10 C11 1.493(3) yes . .
C11 C12 1.509(4) yes . .
C12 C13 1.524(4) yes . .
C13 C14 1.501(3) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C6 H6A 0.970 no . .
C6 H6B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 N2 C9 119.15(16) yes . . .
C1 N3 C10 121.54(17) yes . . .
C1 N3 C14 123.48(16) yes . . .
C10 N3 C14 113.72(17) yes . . .
N2 C1 N3 116.21(16) yes . . .
N2 C1 C2 120.89(19) yes . . .
N3 C1 C2 122.89(18) yes . . .
C1 C2 C3 118.7(2) yes . . .
C2 C3 C4 121.08(19) yes . . .
C3 C4 C5 121.59(19) yes . . .
C3 C4 C9 117.2(2) yes . . .
C5 C4 C9 121.2(2) yes . . .
O1 C5 C4 121.6(3) yes . . .
O1 C5 C6 121.1(3) yes . . .
C4 C5 C6 117.33(19) yes . . .
C5 C6 C7 114.56(18) yes . . .
C6 C7 C8 108.14(17) yes . . .
C6 C7 C15 109.37(18) yes . . .
C6 C7 C16 109.68(18) yes . . .
C8 C7 C15 110.64(18) yes . . .
C8 C7 C16 109.86(19) yes . . .
C15 C7 C16 109.13(18) yes . . .
C7 C8 C9 114.62(17) yes . . .
N2 C9 C4 122.94(18) yes . . .
N2 C9 C8 116.30(16) yes . . .
C4 C9 C8 120.76(19) yes . . .
N3 C10 C11 111.31(17) yes . . .
C10 C11 C12 110.95(18) yes . . .
C11 C12 C13 110.2(3) yes . . .
C12 C13 C14 111.61(19) yes . . .
N3 C14 C13 110.75(17) yes . . .
C1 C2 H2 120.649 no . . .
C3 C2 H2 120.654 no . . .
C2 C3 H3 119.466 no . . .
C4 C3 H3 119.450 no . . .
C5 C6 H6A 108.615 no . . .
C5 C6 H6B 108.618 no . . .
C7 C6 H6A 108.620 no . . .
C7 C6 H6B 108.629 no . . .
H6A C6 H6B 107.584 no . . .
C7 C8 H8A 108.614 no . . .
C7 C8 H8B 108.614 no . . .
C9 C8 H8A 108.608 no . . .
C9 C8 H8B 108.599 no . . .
H8A C8 H8B 107.568 no . . .
N3 C10 H10A 109.360 no . . .
N3 C10 H10B 109.366 no . . .
C11 C10 H10A 109.371 no . . .
C11 C10 H10B 109.372 no . . .
H10A C10 H10B 107.997 no . . .
C10 C11 H11A 109.449 no . . .
C10 C11 H11B 109.454 no . . .
C12 C11 H11A 109.444 no . . .
C12 C11 H11B 109.444 no . . .
H11A C11 H11B 108.042 no . . .
C11 C12 H12A 109.612 no . . .
C11 C12 H12B 109.615 no . . .
C13 C12 H12A 109.608 no . . .
C13 C12 H12B 109.615 no . . .
H12A C12 H12B 108.146 no . . .
C12 C13 H13A 109.303 no . . .
C12 C13 H13B 109.307 no . . .
C14 C13 H13A 109.294 no . . .
C14 C13 H13B 109.299 no . . .
H13A C13 H13B 107.955 no . . .
N3 C14 H14A 109.494 no . . .
N3 C14 H14B 109.493 no . . .
C13 C14 H14A 109.491 no . . .
C13 C14 H14B 109.498 no . . .
H14A C14 H14B 108.073 no . . .
C7 C15 H15A 109.469 no . . .
C7 C15 H15B 109.471 no . . .
C7 C15 H15C 109.470 no . . .
H15A C15 H15B 109.469 no . . .
H15A C15 H15C 109.473 no . . .
H15B C15 H15C 109.475 no . . .
C7 C16 H16A 109.473 no . . .
C7 C16 H16B 109.463 no . . .
C7 C16 H16C 109.470 no . . .
H16A C16 H16B 109.473 no . . .
H16A C16 H16C 109.476 no . . .
H16B C16 H16C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 N2 C9 C4 0.4(3) no . . . .
C1 N2 C9 C8 -179.22(13) no . . . .
C9 N2 C1 N3 -179.27(14) no . . . .
C9 N2 C1 C2 1.7(3) no . . . .
C1 N3 C10 C11 -136.14(16) no . . . .
C10 N3 C1 N2 14.0(3) no . . . .
C10 N3 C1 C2 -166.90(15) no . . . .
C1 N3 C14 C13 137.61(16) no . . . .
C14 N3 C1 N2 -179.60(14) no . . . .
C14 N3 C1 C2 -0.5(3) no . . . .
C10 N3 C14 C13 -55.1(2) no . . . .
C14 N3 C10 C11 56.3(2) no . . . .
N2 C1 C2 C3 -2.4(3) no . . . .
N3 C1 C2 C3 178.55(15) no . . . .
C1 C2 C3 C4 1.2(3) no . . . .
C2 C3 C4 C5 -178.65(16) no . . . .
C2 C3 C4 C9 0.8(3) no . . . .
C3 C4 C5 O1 -1.3(3) no . . . .
C3 C4 C5 C6 178.03(16) no . . . .
C3 C4 C9 N2 -1.6(3) no . . . .
C3 C4 C9 C8 177.98(15) no . . . .
C5 C4 C9 N2 177.81(16) no . . . .
C5 C4 C9 C8 -2.6(3) no . . . .
C9 C4 C5 O1 179.24(17) no . . . .
C9 C4 C5 C6 -1.4(3) no . . . .
O1 C5 C6 C7 -149.68(19) no . . . .
C4 C5 C6 C7 30.9(3) no . . . .
C5 C6 C7 C8 -53.6(3) no . . . .
C5 C6 C7 C15 67.0(3) no . . . .
C5 C6 C7 C16 -173.37(17) no . . . .
C6 C7 C8 C9 49.3(2) no . . . .
C15 C7 C8 C9 -70.44(19) no . . . .
C16 C7 C8 C9 168.99(14) no . . . .
C7 C8 C9 N2 156.62(14) no . . . .
C7 C8 C9 C4 -23.0(3) no . . . .
N3 C10 C11 C12 -55.4(3) no . . . .
C10 C11 C12 C13 54.6(3) no . . . .
C11 C12 C13 C14 -54.1(3) no . . . .
C12 C13 C14 N3 53.7(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C3 2.847(3) no . .
N2 C3 2.760(3) no . .
N2 C10 2.742(3) no . .
N3 C9 3.539(3) no . .
N3 C12 2.871(3) no . .
C1 C4 2.756(3) no . .
C2 C9 2.735(3) no . .
C2 C14 2.935(4) no . .
C4 C7 2.899(3) no . .
C4 C15 3.343(3) no . .
C5 C8 2.918(3) no . .
C5 C15 3.072(3) no . .
C6 C9 2.880(3) no . .
C9 C15 3.134(3) no . .
C10 C13 2.879(4) no . .
C11 C14 2.897(3) no . .
C1 C3 3.538(3) no . 2_556
C3 C1 3.538(3) no . 2_546
O1 H3 2.5794 no . .
O1 H6A 2.8032 no . .
O1 H6B 2.4901 no . .
O1 H15B 3.5958 no . .
N2 H2 3.2451 no . .
N2 H8A 2.4995 no . .
N2 H8B 2.7819 no . .
N2 H10A 3.2979 no . .
N2 H10B 2.2873 no . .
N3 H2 2.6484 no . .
N3 H11A 3.2707 no . .
N3 H11B 2.6780 no . .
N3 H12A 3.2309 no . .
N3 H13A 2.6872 no . .
N3 H13B 3.2679 no . .
C1 H3 3.2247 no . .
C1 H10A 2.9819 no . .
C1 H10B 2.5238 no . .
C1 H14A 2.5640 no . .
C1 H14B 2.9961 no . .
C2 H14A 2.5226 no . .
C2 H14B 3.3959 no . .
C4 H2 3.2410 no . .
C4 H6A 2.9560 no . .
C4 H6B 3.2921 no . .
C4 H8A 3.2259 no . .
C4 H8B 2.9907 no . .
C4 H15B 2.8198 no . .
C5 H3 2.6635 no . .
C5 H8B 3.3135 no . .
C5 H15A 3.3188 no . .
C5 H15B 2.7809 no . .
C6 H8A 3.3076 no . .
C6 H8B 2.7378 no . .
C6 H15A 2.6271 no . .
C6 H15B 2.7050 no . .
C6 H15C 3.3174 no . .
C6 H16A 3.3190 no . .
C6 H16B 2.6026 no . .
C6 H16C 2.7518 no . .
C8 H6A 2.7031 no . .
C8 H6B 3.3116 no . .
C8 H15A 3.3329 no . .
C8 H15B 2.6461 no . .
C8 H15C 2.7370 no . .
C8 H16A 2.6160 no . .
C8 H16B 2.7466 no . .
C8 H16C 3.3243 no . .
C9 H3 3.2242 no . .
C9 H6A 3.2001 no . .
C9 H10B 3.5555 no . .
C9 H15B 2.7794 no . .
C9 H15C 3.5314 no . .
C10 H12A 2.7124 no . .
C10 H12B 3.3060 no . .
C10 H13A 3.2416 no . .
C10 H14A 3.2739 no . .
C10 H14B 2.6959 no . .
C11 H13A 2.7252 no . .
C11 H13B 3.3210 no . .
C11 H14B 3.2651 no . .
C12 H10A 2.7015 no . .
C12 H10B 3.3079 no . .
C12 H14A 3.3345 no . .
C12 H14B 2.7448 no . .
C13 H10A 3.2303 no . .
C13 H11A 3.3251 no . .
C13 H11B 2.7191 no . .
C14 H2 2.6447 no . .
C14 H10A 2.6866 no . .
C14 H10B 3.2732 no . .
C14 H11B 3.2441 no . .
C14 H12A 2.7464 no . .
C14 H12B 3.3312 no . .
C15 H6A 3.3162 no . .
C15 H6B 2.6194 no . .
C15 H8A 2.6216 no . .
C15 H8B 3.3277 no . .
C15 H16A 2.7402 no . .
C15 H16B 3.3077 no . .
C15 H16C 2.5873 no . .
C16 H6A 2.6071 no . .
C16 H6B 2.7049 no . .
C16 H8A 2.7437 no . .
C16 H8B 2.5829 no . .
C16 H15A 2.6996 no . .
C16 H15B 3.3131 no . .
C16 H15C 2.6217 no . .
H2 H3 2.2857 no . .
H2 H14A 1.9826 no . .
H2 H14B 3.0669 no . .
H6A H8A 3.5995 no . .
H6A H8B 2.6113 no . .
H6A H15A 3.4830 no . .
H6A H16A 3.4553 no . .
H6A H16B 2.3462 no . .
H6A H16C 2.9663 no . .
H6B H15A 2.3920 no . .
H6B H15B 2.9347 no . .
H6B H15C 3.4846 no . .
H6B H16A 3.5996 no . .
H6B H16B 2.8903 no . .
H6B H16C 2.6109 no . .
H8A H15A 3.5271 no . .
H8A H15B 2.7973 no . .
H8A H15C 2.4998 no . .
H8A H16A 2.5154 no . .
H8A H16B 3.1444 no . .
H8A H16C 3.5606 no . .
H8B H15B 3.5638 no . .
H8B H15C 3.5469 no . .
H8B H16A 2.7089 no . .
H8B H16B 2.4877 no . .
H8B H16C 3.5006 no . .
H10A H11A 2.3005 no . .
H10A H11B 2.8119 no . .
H10A H12A 2.5819 no . .
H10A H12B 3.5876 no . .
H10A H14A 3.5659 no . .
H10A H14B 2.5718 no . .
H10B H11A 2.3400 no . .
H10B H11B 2.3013 no . .
H10B H12A 3.5953 no . .
H10B H14B 3.5681 no . .
H11A H12A 2.3162 no . .
H11A H12B 2.3641 no . .
H11B H12A 2.8262 no . .
H11B H12B 2.3146 no . .
H11B H13A 2.5999 no . .
H12A H13A 2.8359 no . .
H12A H13B 2.3261 no . .
H12A H14B 2.6363 no . .
H12B H13A 2.3232 no . .
H12B H13B 2.3778 no . .
H13A H14A 2.2981 no . .
H13A H14B 2.8169 no . .
H13B H14A 2.3571 no . .
H13B H14B 2.3001 no . .
H15A H16A 3.1005 no . .
H15A H16B 3.5203 no . .
H15A H16C 2.4541 no . .
H15B H16A 3.5760 no . .
H15B H16C 3.4964 no . .
H15C H16A 2.5341 no . .
H15C H16B 3.5336 no . .
H15C H16C 2.7600 no . .
O1 H6A 3.4718 no . 1_545
O1 H6B 2.6879 no . 3_656
O1 H8B 3.3408 no . 1_545
O1 H10A 2.8813 no . 2_546
O1 H12A 3.5211 no . 2_546
O1 H14B 2.7749 no . 2_546
O1 H15A 3.4667 no . 3_656
O1 H16B 2.8938 no . 1_545
O1 H16C 3.4466 no . 3_656
N2 H2 3.3577 no . 2_556
N2 H3 3.5072 no . 2_556
N2 H11A 3.0577 no . 3_667
N2 H11B 3.4991 no . 3_657
N2 H12B 3.2515 no . 3_657
N2 H13A 2.9682 no . 3_657
N3 H3 2.8351 no . 2_556
N3 H11B 3.0675 no . 3_657
N3 H13A 3.5415 no . 3_657
C1 H2 3.2913 no . 2_556
C1 H3 2.8768 no . 2_556
C1 H11B 2.9872 no . 3_657
C1 H12B 3.5575 no . 3_657
C1 H13A 3.4432 no . 3_657
C2 H2 3.2112 no . 2_556
C2 H3 3.2131 no . 2_556
C2 H11B 3.2742 no . 3_657
C3 H2 3.1361 no . 2_556
C3 H8B 2.9351 no . 1_545
C3 H10A 3.3367 no . 2_546
C3 H14B 3.5629 no . 2_546
C4 H2 3.1802 no . 2_556
C4 H8B 3.3822 no . 1_545
C4 H12B 3.5207 no . 3_657
C4 H14A 3.3749 no . 2_556
C5 H6B 3.3567 no . 3_656
C5 H8B 3.5764 no . 1_545
C5 H10A 3.4434 no . 2_546
C5 H14A 3.3517 no . 2_556
C5 H16B 3.2833 no . 1_545
C6 H6B 3.3594 no . 3_656
C6 H14B 3.4949 no . 2_556
C6 H16B 3.2444 no . 3_666
C8 H3 3.5341 no . 1_565
C8 H11A 3.3202 no . 3_667
C9 H2 3.2890 no . 2_556
C9 H12B 3.2107 no . 3_657
C10 H3 3.2707 no . 2_556
C10 H10B 3.4330 no . 3_667
C10 H11A 3.4239 no . 3_667
C10 H11B 3.5353 no . 3_667
C10 H13A 3.4457 no . 1_565
C10 H13A 3.5096 no . 3_657
C10 H14A 3.3783 no . 1_565
C11 H8A 3.3116 no . 3_667
C11 H10B 2.9487 no . 3_667
C11 H13A 3.4261 no . 1_565
C11 H13A 3.5427 no . 3_657
C12 H8A 3.4490 no . 3_667
C12 H15B 3.2842 no . 3_657
C12 H16C 3.3284 no . 4_455
C13 H10A 3.4496 no . 1_545
C13 H11A 3.3614 no . 1_545
C13 H11B 3.5179 no . 3_657
C13 H16C 3.2816 no . 4_455
C14 H3 3.1486 no . 2_556
C14 H6A 3.3539 no . 2_546
C14 H10A 3.4573 no . 1_545
C14 H11B 3.4649 no . 3_657
C15 H12A 3.4792 no . 4_554
C15 H12B 3.1949 no . 3_657
C15 H16A 3.4024 no . 1_545
C15 H16A 3.4955 no . 2_646
C16 H6A 3.2675 no . 3_666
C16 H6B 3.5825 no . 3_666
C16 H12A 3.4823 no . 4_554
C16 H13B 3.3841 no . 4_554
C16 H15A 3.5996 no . 1_565
C16 H15B 3.4310 no . 1_565
C16 H15C 3.5809 no . 2_656
H2 N2 3.3577 no . 2_546
H2 C1 3.2913 no . 2_546
H2 C2 3.2112 no . 2_546
H2 C3 3.1361 no . 2_546
H2 C4 3.1802 no . 2_546
H2 C9 3.2890 no . 2_546
H2 H3 3.5754 no . 2_546
H2 H3 3.3486 no . 2_556
H2 H10A 3.4767 no . 1_545
H2 H10B 3.4487 no . 1_545
H2 H11B 3.4220 no . 3_657
H3 N2 3.5072 no . 2_546
H3 N3 2.8351 no . 2_546
H3 C1 2.8768 no . 2_546
H3 C2 3.2131 no . 2_546
H3 C8 3.5341 no . 1_545
H3 C10 3.2707 no . 2_546
H3 C14 3.1486 no . 2_546
H3 H2 3.3486 no . 2_546
H3 H2 3.5754 no . 2_556
H3 H8B 2.6226 no . 1_545
H3 H10A 2.8275 no . 2_546
H3 H14A 3.4399 no . 2_546
H3 H14B 2.6719 no . 2_546
H6A O1 3.4718 no . 1_565
H6A C14 3.3539 no . 2_556
H6A C16 3.2675 no . 3_666
H6A H13B 3.5353 no . 2_556
H6A H14A 3.2533 no . 2_556
H6A H14B 2.6537 no . 2_556
H6A H16B 2.7994 no . 3_666
H6A H16C 2.8502 no . 3_666
H6B O1 2.6879 no . 3_656
H6B C5 3.3567 no . 3_656
H6B C6 3.3594 no . 3_656
H6B C16 3.5825 no . 3_666
H6B H6B 2.5978 no . 3_656
H6B H16B 3.5074 no . 1_545
H6B H16B 2.7686 no . 3_666
H6B H16C 3.5754 no . 3_666
H8A C11 3.3116 no . 3_667
H8A C12 3.4490 no . 3_667
H8A H11A 2.5230 no . 3_667
H8A H12A 3.3668 no . 3_667
H8A H12B 3.5153 no . 3_657
H8A H12B 3.1103 no . 3_667
H8A H13A 3.3136 no . 3_657
H8A H13B 3.3872 no . 3_657
H8B O1 3.3408 no . 1_565
H8B C3 2.9351 no . 1_565
H8B C4 3.3822 no . 1_565
H8B C5 3.5764 no . 1_565
H8B H3 2.6226 no . 1_565
H8B H11A 3.4834 no . 3_667
H8B H12B 3.5176 no . 3_667
H8B H14B 3.3808 no . 2_556
H10A O1 2.8813 no . 2_556
H10A C3 3.3367 no . 2_556
H10A C5 3.4434 no . 2_556
H10A C13 3.4496 no . 1_565
H10A C14 3.4573 no . 1_565
H10A H2 3.4767 no . 1_565
H10A H3 2.8275 no . 2_556
H10A H13A 3.1177 no . 1_565
H10A H13B 3.2495 no . 1_565
H10A H14A 2.6883 no . 1_565
H10B C10 3.4330 no . 3_667
H10B C11 2.9487 no . 3_667
H10B H2 3.4487 no . 1_565
H10B H10B 2.9285 no . 3_667
H10B H11A 2.4962 no . 3_667
H10B H11B 2.6808 no . 3_667
H10B H13A 3.2612 no . 1_565
H10B H13A 3.0667 no . 3_657
H10B H14A 3.1899 no . 1_565
H11A N2 3.0577 no . 3_667
H11A C8 3.3202 no . 3_667
H11A C10 3.4239 no . 3_667
H11A C13 3.3614 no . 1_565
H11A H8A 2.5230 no . 3_667
H11A H8B 3.4834 no . 3_667
H11A H10B 2.4962 no . 3_667
H11A H13A 2.6456 no . 1_565
H11A H13B 3.2047 no . 1_565
H11B N2 3.4991 no . 3_657
H11B N3 3.0675 no . 3_657
H11B C1 2.9872 no . 3_657
H11B C2 3.2742 no . 3_657
H11B C10 3.5353 no . 3_667
H11B C13 3.5179 no . 3_657
H11B C14 3.4649 no . 3_657
H11B H2 3.4220 no . 3_657
H11B H10B 2.6808 no . 3_667
H11B H11B 3.3713 no . 3_657
H11B H13A 2.7908 no . 3_657
H11B H14A 3.2909 no . 3_657
H12A O1 3.5211 no . 2_556
H12A C15 3.4792 no . 4_455
H12A C16 3.4823 no . 4_455
H12A H8A 3.3668 no . 3_667
H12A H15A 2.8279 no . 4_455
H12A H15B 3.4493 no . 3_657
H12A H15C 3.3582 no . 4_455
H12A H16C 2.6595 no . 4_455
H12B N2 3.2515 no . 3_657
H12B C1 3.5575 no . 3_657
H12B C4 3.5207 no . 3_657
H12B C9 3.2107 no . 3_657
H12B C15 3.1949 no . 3_657
H12B H8A 3.5153 no . 3_657
H12B H8A 3.1103 no . 3_667
H12B H8B 3.5176 no . 3_667
H12B H15B 2.4184 no . 3_657
H12B H15C 3.1707 no . 3_657
H13A N2 2.9682 no . 3_657
H13A N3 3.5415 no . 3_657
H13A C1 3.4432 no . 3_657
H13A C10 3.4457 no . 1_545
H13A C10 3.5096 no . 3_657
H13A C11 3.4261 no . 1_545
H13A C11 3.5427 no . 3_657
H13A H8A 3.3136 no . 3_657
H13A H10A 3.1177 no . 1_545
H13A H10B 3.2612 no . 1_545
H13A H10B 3.0667 no . 3_657
H13A H11A 2.6456 no . 1_545
H13A H11B 2.7908 no . 3_657
H13B C16 3.3841 no . 4_455
H13B H6A 3.5353 no . 2_546
H13B H8A 3.3872 no . 3_657
H13B H10A 3.2495 no . 1_545
H13B H11A 3.2047 no . 1_545
H13B H15C 3.2560 no . 3_657
H13B H16A 3.3010 no . 4_455
H13B H16C 2.6945 no . 4_455
H14A C4 3.3749 no . 2_546
H14A C5 3.3517 no . 2_546
H14A C10 3.3783 no . 1_545
H14A H3 3.4399 no . 2_556
H14A H6A 3.2533 no . 2_546
H14A H10A 2.6883 no . 1_545
H14A H10B 3.1899 no . 1_545
H14A H11B 3.2909 no . 3_657
H14B O1 2.7749 no . 2_556
H14B C3 3.5629 no . 2_556
H14B C6 3.4949 no . 2_546
H14B H3 2.6719 no . 2_556
H14B H6A 2.6537 no . 2_546
H14B H8B 3.3808 no . 2_546
H14B H16C 3.0576 no . 4_455
H15A O1 3.4667 no . 3_656
H15A C16 3.5996 no . 1_545
H15A H12A 2.8279 no . 4_554
H15A H15C 3.5381 no . 2_646
H15A H16A 3.1117 no . 1_545
H15A H16A 3.5795 no . 2_646
H15A H16B 3.2849 no . 1_545
H15B C12 3.2842 no . 3_657
H15B C16 3.4310 no . 1_545
H15B H12A 3.4493 no . 3_657
H15B H12B 2.4184 no . 3_657
H15B H16A 2.8253 no . 1_545
H15B H16B 3.1509 no . 1_545
H15C C16 3.5809 no . 2_646
H15C H12A 3.3582 no . 4_554
H15C H12B 3.1707 no . 3_657
H15C H13B 3.2560 no . 3_657
H15C H15A 3.5381 no . 2_656
H15C H16A 2.7342 no . 2_646
H16A C15 3.4024 no . 1_565
H16A C15 3.4955 no . 2_656
H16A H13B 3.3010 no . 4_554
H16A H15A 3.1117 no . 1_565
H16A H15A 3.5795 no . 2_656
H16A H15B 2.8253 no . 1_565
H16A H15C 2.7342 no . 2_656
H16B O1 2.8938 no . 1_565
H16B C5 3.2833 no . 1_565
H16B C6 3.2444 no . 3_666
H16B H6A 2.7994 no . 3_666
H16B H6B 3.5074 no . 1_565
H16B H6B 2.7686 no . 3_666
H16B H15A 3.2849 no . 1_565
H16B H15B 3.1509 no . 1_565
H16C O1 3.4466 no . 3_656
H16C C12 3.3284 no . 4_554
H16C C13 3.2816 no . 4_554
H16C H6A 2.8502 no . 3_666
H16C H6B 3.5754 no . 3_666
H16C H12A 2.6595 no . 4_554
H16C H13B 2.6945 no . 4_554
H16C H14B 3.0576 no . 4_554
####################################################################### 
# 
# 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_8DP270111
_database_code_depnum_ccdc_archive 'CCDC 824678'
_audit_update_record             
;
2011-05-08 deposited with the CCDC.
2015-09-17 downloaded from the CCDC.
;
#TrackingRef 'CrystalStructure.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H20 N2 O2'
_chemical_formula_moiety         'C15 H20 N2 O2'
_chemical_formula_weight         260.34
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.4760(6)
_cell_length_b                   6.09700(17)
_cell_length_c                   16.8438(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.7881(19)
_cell_angle_gamma                90.0000
_cell_volume                     1437.39(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6882
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560.00
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  ?
_diffrn_reflns_number            13404
_diffrn_reflns_av_R_equivalents  0.1602
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3262
_reflns_number_gt                2373
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1067
_refine_ls_wR_factor_ref         0.3238
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3262
_refine_ls_number_parameters     172
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1617P)²+0.7631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6134(3) -0.1009(6) 0.43782(18) 0.0986(12) Uani 1.0 4 d . . .
O2 O 0.6360(4) 0.1395(8) -0.0945(3) 0.1300(16) Uani 1.0 4 d . . .
N1 N 0.57673(16) 0.2396(4) 0.17819(13) 0.0467(6) Uani 1.0 4 d . . .
N2 N 0.64846(19) 0.1184(5) 0.07890(15) 0.0535(7) Uani 1.0 4 d . . .
C1 C 0.63284(19) 0.0896(5) 0.15462(16) 0.0449(7) Uani 1.0 4 d . . .
C2 C 0.6722(2) -0.0890(6) 0.2067(2) 0.0544(8) Uani 1.0 4 d . . .
C3 C 0.6544(2) -0.1008(6) 0.2816(2) 0.0580(9) Uani 1.0 4 d . . .
C4 C 0.5980(2) 0.0555(6) 0.30747(18) 0.0531(8) Uani 1.0 4 d . . .
C5 C 0.5800(3) 0.0473(7) 0.38948(19) 0.0634(10) Uani 1.0 4 d . . .
C6 C 0.5219(3) 0.2281(7) 0.41210(19) 0.0648(10) Uani 1.0 4 d . . .
C7 C 0.4457(3) 0.3218(6) 0.34030(18) 0.0530(8) Uani 1.0 4 d . . .
C8 C 0.4954(3) 0.3941(6) 0.2743(2) 0.0593(9) Uani 1.0 4 d . . .
C9 C 0.5591(2) 0.2224(5) 0.25234(16) 0.0462(7) Uani 1.0 4 d . . .
C10 C 0.6252(3) 0.3250(6) 0.03495(18) 0.0560(8) Uani 1.0 4 d . . .
C11 C 0.5751(3) 0.2842(7) -0.05443(19) 0.0636(9) Uani 1.0 4 d . . .
C12 C 0.6602(3) -0.0738(7) -0.0449(3) 0.0706(10) Uani 1.0 4 d . . .
C13 C 0.7068(3) -0.0292(6) 0.0437(2) 0.0608(9) Uani 1.0 4 d . . .
C14 C 0.3696(3) 0.1493(7) 0.3069(3) 0.0729(11) Uani 1.0 4 d . . .
C15 C 0.3982(3) 0.5196(7) 0.3690(3) 0.0731(11) Uani 1.0 4 d . . .
H2 H 0.7092 -0.1949 0.1896 0.0653 Uiso 1.0 4 calc R . .
H3 H 0.6803 -0.2155 0.3166 0.0696 Uiso 1.0 4 calc R . .
H6A H 0.5645 0.3457 0.4372 0.0778 Uiso 1.0 4 calc R . .
H6B H 0.4910 0.1736 0.4529 0.0778 Uiso 1.0 4 calc R . .
H8A H 0.4470 0.4344 0.2251 0.0712 Uiso 1.0 4 calc R . .
H8B H 0.5333 0.5238 0.2936 0.0712 Uiso 1.0 4 calc R . .
H10A H 0.6834 0.4077 0.0385 0.0672 Uiso 1.0 4 calc R . .
H10B H 0.5842 0.4114 0.0602 0.0672 Uiso 1.0 4 calc R . .
H11A H 0.5630 0.4230 -0.0833 0.0763 Uiso 1.0 4 calc R . .
H11B H 0.5141 0.2135 -0.0582 0.0763 Uiso 1.0 4 calc R . .
H12A H 0.6020 -0.1571 -0.0492 0.0848 Uiso 1.0 4 calc R . .
H12B H 0.7027 -0.1618 -0.0680 0.0848 Uiso 1.0 4 calc R . .
H13A H 0.7158 -0.1663 0.0740 0.0730 Uiso 1.0 4 calc R . .
H13B H 0.7691 0.0360 0.0488 0.0730 Uiso 1.0 4 calc R . .
H14A H 0.3986 0.0245 0.2882 0.0875 Uiso 1.0 4 calc R . .
H14B H 0.3218 0.2099 0.2619 0.0875 Uiso 1.0 4 calc R . .
H14C H 0.3405 0.1048 0.3495 0.0875 Uiso 1.0 4 calc R . .
H15A H 0.4151 0.6503 0.3442 0.0877 Uiso 1.0 4 calc R . .
H15B H 0.4197 0.5317 0.4276 0.0877 Uiso 1.0 4 calc R . .
H15C H 0.3301 0.5012 0.3532 0.0877 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C5 1.230(5) yes . .
O2 C11 1.520(7) yes . .
O2 C12 1.537(6) yes . .
N1 C1 1.348(4) yes . .
N1 C9 1.341(4) yes . .
N2 C1 1.362(4) yes . .
N2 C10 1.456(4) yes . .
N2 C13 1.459(5) yes . .
C1 C2 1.423(4) yes . .
C2 C3 1.353(6) yes . .
C3 C4 1.394(5) yes . .
C4 C5 1.470(5) yes . .
C4 C9 1.396(5) yes . .
C5 C6 1.494(6) yes . .
C6 C7 1.524(5) yes . .
C7 C8 1.535(6) yes . .
C7 C14 1.523(5) yes . .
C7 C15 1.526(6) yes . .
C8 C9 1.502(5) yes . .
C10 C11 1.516(4) yes . .
C12 C13 1.498(5) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C6 H6A 0.970 no . .
C6 H6B 0.970 no . .
C8 H8A 0.970 no . .
C8 H8B 0.970 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.960 no . .
C14 H14B 0.960 no . .
C14 H14C 0.960 no . .
C15 H15A 0.960 no . .
C15 H15B 0.960 no . .
C15 H15C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C11 O2 C12 109.1(4) yes . . .
C1 N1 C9 119.6(3) yes . . .
C1 N2 C10 121.0(3) yes . . .
C1 N2 C13 123.5(3) yes . . .
C10 N2 C13 114.2(3) yes . . .
N1 C1 N2 116.4(3) yes . . .
N1 C1 C2 120.9(3) yes . . .
N2 C1 C2 122.7(3) yes . . .
C1 C2 C3 118.3(3) yes . . .
C2 C3 C4 121.4(3) yes . . .
C3 C4 C5 121.9(3) yes . . .
C3 C4 C9 117.4(3) yes . . .
C5 C4 C9 120.8(3) yes . . .
O1 C5 C4 120.9(4) yes . . .
O1 C5 C6 121.7(4) yes . . .
C4 C5 C6 117.4(3) yes . . .
C5 C6 C7 114.5(3) yes . . .
C6 C7 C8 107.7(3) yes . . .
C6 C7 C14 110.1(3) yes . . .
C6 C7 C15 109.7(3) yes . . .
C8 C7 C14 111.1(3) yes . . .
C8 C7 C15 109.5(3) yes . . .
C14 C7 C15 108.7(3) yes . . .
C7 C8 C9 114.1(3) yes . . .
N1 C9 C4 122.4(3) yes . . .
N1 C9 C8 116.7(3) yes . . .
C4 C9 C8 120.9(3) yes . . .
N2 C10 C11 110.6(3) yes . . .
O2 C11 C10 110.6(3) yes . . .
O2 C12 C13 111.7(4) yes . . .
N2 C13 C12 110.9(3) yes . . .
C1 C2 H2 120.849 no . . .
C3 C2 H2 120.843 no . . .
C2 C3 H3 119.319 no . . .
C4 C3 H3 119.303 no . . .
C5 C6 H6A 108.637 no . . .
C5 C6 H6B 108.636 no . . .
C7 C6 H6A 108.644 no . . .
C7 C6 H6B 108.644 no . . .
H6A C6 H6B 107.581 no . . .
C7 C8 H8A 108.722 no . . .
C7 C8 H8B 108.719 no . . .
C9 C8 H8A 108.733 no . . .
C9 C8 H8B 108.729 no . . .
H8A C8 H8B 107.637 no . . .
N2 C10 H10A 109.517 no . . .
N2 C10 H10B 109.520 no . . .
C11 C10 H10A 109.514 no . . .
C11 C10 H10B 109.518 no . . .
H10A C10 H10B 108.083 no . . .
O2 C11 H11A 109.538 no . . .
O2 C11 H11B 109.542 no . . .
C10 C11 H11A 109.531 no . . .
C10 C11 H11B 109.534 no . . .
H11A C11 H11B 108.099 no . . .
O2 C12 H12A 109.280 no . . .
O2 C12 H12B 109.273 no . . .
C13 C12 H12A 109.270 no . . .
C13 C12 H12B 109.278 no . . .
H12A C12 H12B 107.947 no . . .
N2 C13 H13A 109.457 no . . .
N2 C13 H13B 109.460 no . . .
C12 C13 H13A 109.468 no . . .
C12 C13 H13B 109.472 no . . .
H13A C13 H13B 108.047 no . . .
C7 C14 H14A 109.470 no . . .
C7 C14 H14B 109.470 no . . .
C7 C14 H14C 109.471 no . . .
H14A C14 H14B 109.470 no . . .
H14A C14 H14C 109.473 no . . .
H14B C14 H14C 109.474 no . . .
C7 C15 H15A 109.469 no . . .
C7 C15 H15B 109.472 no . . .
C7 C15 H15C 109.469 no . . .
H15A C15 H15B 109.477 no . . .
H15A C15 H15C 109.465 no . . .
H15B C15 H15C 109.474 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C11 O2 C12 C13 -55.0(5) no . . . .
C12 O2 C11 C10 55.6(4) no . . . .
C1 N1 C9 C4 1.0(4) no . . . .
C1 N1 C9 C8 -179.6(2) no . . . .
C9 N1 C1 N2 -179.4(3) no . . . .
C9 N1 C1 C2 1.2(4) no . . . .
C1 N2 C10 C11 -135.8(3) no . . . .
C10 N2 C1 N1 14.1(4) no . . . .
C10 N2 C1 C2 -166.5(3) no . . . .
C1 N2 C13 C12 137.3(3) no . . . .
C13 N2 C1 N1 -179.6(3) no . . . .
C13 N2 C1 C2 -0.2(4) no . . . .
C10 N2 C13 C12 -55.5(4) no . . . .
C13 N2 C10 C11 56.7(4) no . . . .
N1 C1 C2 C3 -2.1(4) no . . . .
N2 C1 C2 C3 178.5(3) no . . . .
C1 C2 C3 C4 0.8(5) no . . . .
C2 C3 C4 C5 -178.5(3) no . . . .
C2 C3 C4 C9 1.2(5) no . . . .
C3 C4 C5 O1 -1.0(5) no . . . .
C3 C4 C5 C6 177.5(3) no . . . .
C3 C4 C9 N1 -2.2(4) no . . . .
C3 C4 C9 C8 178.4(3) no . . . .
C5 C4 C9 N1 177.6(3) no . . . .
C5 C4 C9 C8 -1.8(4) no . . . .
C9 C4 C5 O1 179.2(3) no . . . .
C9 C4 C5 C6 -2.2(5) no . . . .
O1 C5 C6 C7 -149.2(4) no . . . .
C4 C5 C6 C7 32.2(5) no . . . .
C5 C6 C7 C8 -55.0(4) no . . . .
C5 C6 C7 C14 66.2(4) no . . . .
C5 C6 C7 C15 -174.2(3) no . . . .
C6 C7 C8 C9 50.3(4) no . . . .
C14 C7 C8 C9 -70.3(4) no . . . .
C15 C7 C8 C9 169.6(3) no . . . .
C7 C8 C9 N1 156.8(3) no . . . .
C7 C8 C9 C4 -23.8(4) no . . . .
N2 C10 C11 O2 -56.4(4) no . . . .
O2 C12 C13 N2 54.1(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C3 2.841(5) no . .
O2 N2 2.882(5) no . .
N1 C3 2.758(4) no . .
N1 C10 2.730(5) no . .
N2 C9 3.541(5) no . .
C1 C4 2.755(5) no . .
C2 C9 2.742(5) no . .
C2 C13 2.935(5) no . .
C4 C7 2.902(5) no . .
C4 C14 3.353(5) no . .
C5 C8 2.919(5) no . .
C5 C14 3.072(5) no . .
C6 C9 2.876(5) no . .
C9 C14 3.139(5) no . .
C10 C12 2.885(6) no . .
C11 C13 2.900(5) no . .
C1 C3 3.538(4) no . 2_655
C3 C1 3.538(4) no . 2_645
O1 H3 2.5693 no . .
O1 H6A 2.8130 no . .
O1 H6B 2.4971 no . .
O1 H14A 3.5504 no . .
O2 H10A 2.7151 no . .
O2 H10B 3.3309 no . .
O2 H13A 3.3449 no . .
O2 H13B 2.7490 no . .
N1 H2 3.2465 no . .
N1 H8A 2.5143 no . .
N1 H8B 2.7933 no . .
N1 H10A 3.2908 no . .
N1 H10B 2.2729 no . .
N2 H2 2.6575 no . .
N2 H11A 3.2743 no . .
N2 H11B 2.6750 no . .
N2 H12A 2.6808 no . .
N2 H12B 3.2637 no . .
C1 H3 3.2288 no . .
C1 H10A 2.9756 no . .
C1 H10B 2.5099 no . .
C1 H13A 2.5605 no . .
C1 H13B 2.9954 no . .
C2 H13A 2.5176 no . .
C2 H13B 3.3957 no . .
C4 H2 3.2389 no . .
C4 H6A 2.9465 no . .
C4 H6B 3.2953 no . .
C4 H8A 3.2388 no . .
C4 H8B 2.9958 no . .
C4 H14A 2.8280 no . .
C5 H3 2.6624 no . .
C5 H8B 3.3093 no . .
C5 H14A 2.7461 no . .
C5 H14C 3.3774 no . .
C6 H8A 3.3062 no . .
C6 H8B 2.7260 no . .
C6 H14A 2.6799 no . .
C6 H14B 3.3253 no . .
C6 H14C 2.6756 no . .
C6 H15A 3.0697 no . .
C6 H15B 2.4254 no . .
C6 H15C 3.1711 no . .
C8 H6A 2.6861 no . .
C8 H6B 3.3110 no . .
C8 H14A 2.6955 no . .
C8 H14B 2.7113 no . .
C8 H14C 3.3463 no . .
C8 H15A 2.4238 no . .
C8 H15B 3.1661 no . .
C8 H15C 3.0881 no . .
C9 H3 3.2264 no . .
C9 H6A 3.1846 no . .
C9 H10B 3.5400 no . .
C9 H14A 2.8170 no . .
C9 H14B 3.4800 no . .
C10 H12A 3.2434 no . .
C10 H13A 3.2690 no . .
C10 H13B 2.6921 no . .
C11 H12A 2.7170 no . .
C11 H12B 3.3274 no . .
C11 H13B 3.2714 no . .
C12 H10A 3.2343 no . .
C12 H11A 3.3327 no . .
C12 H11B 2.7104 no . .
C13 H2 2.6488 no . .
C13 H10A 2.6838 no . .
C13 H10B 3.2702 no . .
C13 H11B 3.2356 no . .
C14 H6A 3.3244 no . .
C14 H6B 2.6366 no . .
C14 H8A 2.6381 no . .
C14 H8B 3.3390 no . .
C14 H15A 3.1542 no . .
C14 H15B 3.0570 no . .
C14 H15C 2.4010 no . .
C15 H6A 2.6126 no . .
C15 H6B 2.6988 no . .
C15 H8A 2.7406 no . .
C15 H8B 2.5885 no . .
C15 H14A 3.3118 no . .
C15 H14B 2.6499 no . .
C15 H14C 2.6578 no . .
H2 H3 2.2857 no . .
H2 H13A 1.9825 no . .
H2 H13B 3.0687 no . .
H6A H8A 3.5837 no . .
H6A H8B 2.5839 no . .
H6A H14A 3.5819 no . .
H6A H14C 3.5232 no . .
H6A H15A 2.9754 no . .
H6A H15B 2.3531 no . .
H6A H15C 3.4587 no . .
H6B H14A 2.9016 no . .
H6B H14B 3.5174 no . .
H6B H14C 2.4530 no . .
H6B H15A 3.4620 no . .
H6B H15B 2.4063 no . .
H6B H15C 3.1996 no . .
H8A H14A 2.8713 no . .
H8A H14B 2.4725 no . .
H8A H14C 3.5290 no . .
H8A H15A 2.5375 no . .
H8A H15B 3.5824 no . .
H8A H15C 3.0886 no . .
H8B H14B 3.5333 no . .
H8B H15A 2.2339 no . .
H8B H15B 3.1149 no . .
H8B H15C 3.3434 no . .
H10A H11A 2.3300 no . .
H10A H11B 2.8318 no . .
H10A H13A 3.5611 no . .
H10A H13B 2.5675 no . .
H10B H11A 2.3599 no . .
H10B H11B 2.3302 no . .
H10B H13B 3.5639 no . .
H11B H12A 2.5789 no . .
H11B H12B 3.5980 no . .
H12A H13A 2.2967 no . .
H12A H13B 2.8143 no . .
H12B H13A 2.3510 no . .
H12B H13B 2.2986 no . .
H14A H15C 3.3438 no . .
H14B H15A 3.1619 no . .
H14B H15B 3.4100 no . .
H14B H15C 2.3315 no . .
H14C H15A 3.5056 no . .
H14C H15B 3.0083 no . .
H14C H15C 2.4235 no . .
O1 H6A 3.4464 no . 1_545
O1 H6B 2.6984 no . 3_656
O1 H8B 3.3230 no . 1_545
O1 H10A 2.8666 no . 2_645
O1 H13B 2.7657 no . 2_645
O1 H14C 3.4720 no . 3_656
O1 H15A 3.2731 no . 1_545
O1 H15B 3.5587 no . 1_545
O1 H15B 3.5796 no . 3_656
O2 H8A 3.4188 no . 3_665
O2 H14A 3.3267 no . 3_655
O2 H15C 3.2684 no . 4_554
N1 H2 3.3467 no . 2_655
N1 H3 3.5073 no . 2_655
N1 H11A 3.0378 no . 3_665
N1 H11B 3.4772 no . 3_655
N1 H12A 2.9666 no . 3_655
N2 H3 2.8358 no . 2_655
N2 H11B 3.0557 no . 3_655
N2 H12A 3.5394 no . 3_655
C1 H2 3.2827 no . 2_655
C1 H3 2.8804 no . 2_655
C1 H11B 2.9696 no . 3_655
C1 H12A 3.4352 no . 3_655
C2 H2 3.2005 no . 2_655
C2 H3 3.2140 no . 2_655
C2 H11B 3.2654 no . 3_655
C3 H2 3.1263 no . 2_655
C3 H8B 2.9209 no . 1_545
C3 H10A 3.3267 no . 2_645
C3 H13B 3.5605 no . 2_645
C4 H2 3.1690 no . 2_655
C4 H8B 3.3657 no . 1_545
C4 H13A 3.3736 no . 2_655
C5 H6B 3.3623 no . 3_656
C5 H8B 3.5627 no . 1_545
C5 H10A 3.4360 no . 2_645
C5 H13A 3.3522 no . 2_655
C5 H15A 3.3474 no . 1_545
C6 H6B 3.3787 no . 3_656
C6 H13B 3.4783 no . 2_655
C6 H15B 2.9968 no . 3_666
C8 H3 3.5157 no . 1_565
C8 H11A 3.3040 no . 3_665
C9 H2 3.2853 no . 2_655
C10 H3 3.2626 no . 2_655
C10 H10B 3.4446 no . 3_665
C10 H11A 3.4038 no . 3_665
C10 H11B 3.5414 no . 3_665
C10 H12A 3.4417 no . 1_565
C10 H12A 3.5114 no . 3_655
C10 H13A 3.3659 no . 1_565
C11 H8A 3.2933 no . 3_665
C11 H10B 2.9427 no . 3_665
C11 H12A 3.4270 no . 1_565
C11 H12A 3.5361 no . 3_655
C12 H10A 3.4409 no . 1_545
C12 H11A 3.3679 no . 1_545
C12 H11B 3.5130 no . 3_655
C12 H15C 3.3697 no . 4_554
C13 H3 3.1465 no . 2_655
C13 H6A 3.3323 no . 2_645
C13 H10A 3.4487 no . 1_545
C13 H11B 3.4558 no . 3_655
C14 H15A 3.1419 no . 1_545
C14 H15C 3.5305 no . 2_545
C15 H6A 3.2748 no . 3_666
C15 H6B 3.5518 no . 3_666
C15 H12B 3.3801 no . 4_455
C15 H14A 3.3660 no . 1_565
C15 H14B 3.5736 no . 2_555
H2 N1 3.3467 no . 2_645
H2 C1 3.2827 no . 2_645
H2 C2 3.2005 no . 2_645
H2 C3 3.1263 no . 2_645
H2 C4 3.1690 no . 2_645
H2 C9 3.2853 no . 2_645
H2 H3 3.5689 no . 2_645
H2 H3 3.3469 no . 2_655
H2 H10A 3.4654 no . 1_545
H2 H10B 3.4308 no . 1_545
H2 H11B 3.4221 no . 3_655
H3 N1 3.5073 no . 2_645
H3 N2 2.8358 no . 2_645
H3 C1 2.8804 no . 2_645
H3 C2 3.2140 no . 2_645
H3 C8 3.5157 no . 1_545
H3 C10 3.2626 no . 2_645
H3 C13 3.1465 no . 2_645
H3 H2 3.3469 no . 2_645
H3 H2 3.5689 no . 2_655
H3 H8B 2.6042 no . 1_545
H3 H10A 2.8207 no . 2_645
H3 H10B 3.5936 no . 2_645
H3 H13A 3.4346 no . 2_645
H3 H13B 2.6690 no . 2_645
H6A O1 3.4464 no . 1_565
H6A C13 3.3323 no . 2_655
H6A C15 3.2748 no . 3_666
H6A H12B 3.5249 no . 2_655
H6A H13A 3.2338 no . 2_655
H6A H13B 2.6293 no . 2_655
H6A H15B 2.3509 no . 3_666
H6A H15C 3.5939 no . 3_666
H6B O1 2.6984 no . 3_656
H6B C5 3.3623 no . 3_656
H6B C6 3.3787 no . 3_656
H6B C15 3.5518 no . 3_666
H6B H6B 2.6174 no . 3_656
H6B H15A 3.5088 no . 3_666
H6B H15B 2.7608 no . 3_666
H8A O2 3.4188 no . 3_665
H8A C11 3.2933 no . 3_665
H8A H11A 2.5111 no . 3_665
H8A H12A 3.3276 no . 3_655
H8A H12B 3.3958 no . 3_655
H8B O1 3.3230 no . 1_565
H8B C3 2.9209 no . 1_565
H8B C4 3.3657 no . 1_565
H8B C5 3.5627 no . 1_565
H8B H3 2.6042 no . 1_565
H8B H11A 3.4743 no . 3_665
H8B H13B 3.3712 no . 2_655
H10A O1 2.8666 no . 2_655
H10A C3 3.3267 no . 2_655
H10A C5 3.4360 no . 2_655
H10A C12 3.4409 no . 1_565
H10A C13 3.4487 no . 1_565
H10A H2 3.4654 no . 1_565
H10A H3 2.8207 no . 2_655
H10A H12A 3.1176 no . 1_565
H10A H12B 3.2315 no . 1_565
H10A H13A 2.6798 no . 1_565
H10B C10 3.4446 no . 3_665
H10B C11 2.9427 no . 3_665
H10B H2 3.4308 no . 1_565
H10B H3 3.5936 no . 2_655
H10B H10B 2.9505 no . 3_665
H10B H11A 2.4774 no . 3_665
H10B H11B 2.6893 no . 3_665
H10B H12A 3.2596 no . 1_565
H10B H12A 3.0740 no . 3_655
H10B H13A 3.1759 no . 1_565
H11A N1 3.0378 no . 3_665
H11A C8 3.3040 no . 3_665
H11A C10 3.4038 no . 3_665
H11A C12 3.3679 no . 1_565
H11A H8A 2.5111 no . 3_665
H11A H8B 3.4743 no . 3_665
H11A H10B 2.4774 no . 3_665
H11A H12A 2.6525 no . 1_565
H11A H12B 3.2085 no . 1_565
H11B N1 3.4772 no . 3_655
H11B N2 3.0557 no . 3_655
H11B C1 2.9696 no . 3_655
H11B C2 3.2654 no . 3_655
H11B C10 3.5414 no . 3_665
H11B C12 3.5130 no . 3_655
H11B C13 3.4558 no . 3_655
H11B H2 3.4221 no . 3_655
H11B H10B 2.6893 no . 3_665
H11B H11B 3.3458 no . 3_655
H11B H12A 2.7865 no . 3_655
H11B H13A 3.2835 no . 3_655
H12A N1 2.9666 no . 3_655
H12A N2 3.5394 no . 3_655
H12A C1 3.4352 no . 3_655
H12A C10 3.4417 no . 1_545
H12A C10 3.5114 no . 3_655
H12A C11 3.4270 no . 1_545
H12A C11 3.5361 no . 3_655
H12A H8A 3.3276 no . 3_655
H12A H10A 3.1176 no . 1_545
H12A H10B 3.2596 no . 1_545
H12A H10B 3.0740 no . 3_655
H12A H11A 2.6525 no . 1_545
H12A H11B 2.7865 no . 3_655
H12B C15 3.3801 no . 4_554
H12B H6A 3.5249 no . 2_645
H12B H8A 3.3958 no . 3_655
H12B H10A 3.2315 no . 1_545
H12B H11A 3.2085 no . 1_545
H12B H14B 3.2073 no . 3_655
H12B H15B 3.2582 no . 4_554
H12B H15C 2.7156 no . 4_554
H13A C4 3.3736 no . 2_645
H13A C5 3.3522 no . 2_645
H13A C10 3.3659 no . 1_545
H13A H3 3.4346 no . 2_655
H13A H6A 3.2338 no . 2_645
H13A H10A 2.6798 no . 1_545
H13A H10B 3.1759 no . 1_545
H13A H11B 3.2835 no . 3_655
H13B O1 2.7657 no . 2_655
H13B C3 3.5605 no . 2_655
H13B C6 3.4783 no . 2_645
H13B H3 2.6690 no . 2_655
H13B H6A 2.6293 no . 2_645
H13B H8B 3.3712 no . 2_645
H13B H15B 3.3691 no . 4_554
H14A O2 3.3267 no . 3_655
H14A C15 3.3660 no . 1_545
H14A H15A 2.4565 no . 1_545
H14A H15C 3.5929 no . 1_545
H14A H15C 3.5531 no . 2_545
H14B C15 3.5736 no . 2_545
H14B H12B 3.2073 no . 3_655
H14B H14C 3.5479 no . 2_555
H14B H15A 3.4582 no . 2_545
H14B H15C 2.8352 no . 2_545
H14C O1 3.4720 no . 3_656
H14C H14B 3.5479 no . 2_545
H14C H15A 2.9837 no . 1_545
H15A O1 3.2731 no . 1_565
H15A C5 3.3474 no . 1_565
H15A C14 3.1419 no . 1_565
H15A H6B 3.5088 no . 3_666
H15A H14A 2.4565 no . 1_565
H15A H14B 3.4582 no . 2_555
H15A H14C 2.9837 no . 1_565
H15B O1 3.5587 no . 1_565
H15B O1 3.5796 no . 3_656
H15B C6 2.9968 no . 3_666
H15B H6A 2.3509 no . 3_666
H15B H6B 2.7608 no . 3_666
H15B H12B 3.2582 no . 4_455
H15B H13B 3.3691 no . 4_455
H15B H15B 2.9338 no . 3_666
H15C O2 3.2684 no . 4_455
H15C C12 3.3697 no . 4_455
H15C C14 3.5305 no . 2_555
H15C H6A 3.5939 no . 3_666
H15C H12B 2.7156 no . 4_455
H15C H14A 3.5929 no . 1_565
H15C H14A 3.5531 no . 2_555
H15C H14B 2.8352 no . 2_555

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.

#==============================================================================
# End of CIF
#==============================================================================
