# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_20131125

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

_chemical_formula_sum            'C19 H19 N O3'
_chemical_formula_moiety         'C19 H19 N O3'
_chemical_formula_weight         309.36
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.9490(18)
_cell_length_b                   9.913(3)
_cell_length_c                   11.241(3)
_cell_angle_alpha                96.837(5)
_cell_angle_beta                 105.663(5)
_cell_angle_gamma                109.836(5)
_cell_volume                     780.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2191
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.43
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             328.00
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.991

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

_diffrn_ambient_temperature      93
_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            7619
_diffrn_reflns_av_R_equivalents  0.0501
_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       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_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             3541
_reflns_number_gt                2722
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1583
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3541
_refine_ls_number_parameters     227
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0023Fo² + 2.0000σ(Fo²)]/(4Fo²)'
_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         0.391
_refine_diff_density_min         -0.289
_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 1.03106(16) 0.38567(13) 0.38119(10) 0.0296(4) Uani 1.0 2 d . . .
O2 O 1.16902(19) 0.15711(16) 0.49316(10) 0.0399(4) Uani 1.0 2 d . . .
O3 O 1.25316(16) 0.24953(14) 0.70270(10) 0.0324(4) Uani 1.0 2 d . . .
N1 N 0.74401(19) 0.29603(16) 0.41758(11) 0.0254(4) Uani 1.0 2 d . . .
C1 C 0.9352(3) 0.33035(18) 0.44476(14) 0.0254(5) Uani 1.0 2 d . . .
C2 C 1.0080(3) 0.29576(19) 0.57237(14) 0.0259(5) Uani 1.0 2 d . . .
C3 C 0.8266(3) 0.19066(19) 0.58986(14) 0.0258(5) Uani 1.0 2 d . . .
C4 C 0.6789(3) 0.2474(2) 0.52124(14) 0.0275(5) Uani 1.0 2 d . . .
C5 C 0.6257(3) 0.32911(18) 0.31532(14) 0.0258(5) Uani 1.0 2 d . . .
C6 C 0.6605(3) 0.33186(19) 0.20102(14) 0.0290(5) Uani 1.0 2 d . . .
C7 C 0.5391(3) 0.3598(2) 0.10178(15) 0.0316(5) Uani 1.0 2 d . . .
C8 C 0.3812(3) 0.3824(2) 0.11463(16) 0.0346(5) Uani 1.0 2 d . . .
C9 C 0.3468(3) 0.3793(2) 0.22880(16) 0.0337(5) Uani 1.0 2 d . . .
C10 C 0.4681(3) 0.35312(19) 0.32923(15) 0.0286(5) Uani 1.0 2 d . . .
C11 C 1.1521(3) 0.22687(18) 0.58108(14) 0.0253(5) Uani 1.0 2 d . . .
C12 C 1.3786(3) 0.1714(3) 0.73361(16) 0.0355(6) Uani 1.0 2 d . . .
C13 C 1.2922(3) 0.0479(3) 0.79034(18) 0.0414(6) Uani 1.0 2 d . . .
C14 C 0.8379(2) 0.18237(18) 0.72535(14) 0.0248(5) Uani 1.0 2 d . . .
C15 C 0.8030(3) 0.04744(19) 0.75818(15) 0.0283(5) Uani 1.0 2 d . . .
C16 C 0.8101(3) 0.0355(2) 0.88141(15) 0.0326(5) Uani 1.0 2 d . . .
C17 C 0.8530(3) 0.1602(2) 0.97331(15) 0.0316(5) Uani 1.0 2 d . . .
C18 C 0.8876(3) 0.2951(2) 0.94080(14) 0.0292(5) Uani 1.0 2 d . . .
C19 C 0.8812(3) 0.30700(19) 0.81803(14) 0.0269(5) Uani 1.0 2 d . . .
H1 H 1.0631 0.3867 0.6390 0.0332 Uiso 1.0 2 calc R . .
H2 H 0.7951 0.0913 0.5415 0.0319 Uiso 1.0 2 calc R . .
H3 H 0.6770 0.3304 0.5754 0.0352 Uiso 1.0 2 calc R . .
H4 H 0.5520 0.1712 0.4861 0.0355 Uiso 1.0 2 calc R . .
H5 H 0.7652 0.3159 0.1911 0.0360 Uiso 1.0 2 calc R . .
H6 H 0.5633 0.3629 0.0255 0.0383 Uiso 1.0 2 calc R . .
H7 H 0.3000 0.3999 0.0472 0.0432 Uiso 1.0 2 calc R . .
H8 H 0.2413 0.3946 0.2377 0.0440 Uiso 1.0 2 calc R . .
H9 H 0.4446 0.3516 0.4058 0.0371 Uiso 1.0 2 calc R . .
H10 H 1.3965 0.1348 0.6560 0.0476 Uiso 1.0 2 calc R . .
H11 H 1.4994 0.2414 0.7931 0.0475 Uiso 1.0 2 calc R . .
H12 H 1.3767 -0.0017 0.8144 0.0543 Uiso 1.0 2 calc R . .
H13 H 1.2690 0.0866 0.8640 0.0543 Uiso 1.0 2 calc R . .
H14 H 1.1746 -0.0207 0.7290 0.0545 Uiso 1.0 2 calc R . .
H15 H 0.7736 -0.0364 0.6969 0.0349 Uiso 1.0 2 calc R . .
H16 H 0.7871 -0.0554 0.9025 0.0418 Uiso 1.0 2 calc R . .
H17 H 0.8581 0.1529 1.0558 0.0404 Uiso 1.0 2 calc R . .
H18 H 0.9156 0.3787 1.0020 0.0362 Uiso 1.0 2 calc R . .
H19 H 0.9052 0.3982 0.7974 0.0349 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_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 C1 1.223(3) yes . .
O2 C11 1.202(3) yes . .
O3 C11 1.3329(18) yes . .
O3 C12 1.454(3) yes . .
N1 C1 1.376(3) yes . .
N1 C4 1.466(3) yes . .
N1 C5 1.424(3) yes . .
C1 C2 1.521(3) yes . .
C2 C3 1.545(3) yes . .
C2 C11 1.508(3) yes . .
C3 C4 1.534(3) yes . .
C3 C14 1.515(3) yes . .
C5 C6 1.387(3) yes . .
C5 C10 1.397(3) yes . .
C6 C7 1.388(3) yes . .
C7 C8 1.388(4) yes . .
C8 C9 1.384(3) yes . .
C9 C10 1.387(3) yes . .
C12 C13 1.493(3) yes . .
C14 C15 1.387(3) yes . .
C14 C19 1.393(3) yes . .
C15 C16 1.392(3) yes . .
C16 C17 1.390(3) yes . .
C17 C18 1.385(3) yes . .
C18 C19 1.388(3) yes . .
C2 H1 0.980 no . .
C3 H2 0.980 no . .
C4 H3 0.970 no . .
C4 H4 0.970 no . .
C6 H5 0.930 no . .
C7 H6 0.930 no . .
C8 H7 0.930 no . .
C9 H8 0.930 no . .
C10 H9 0.930 no . .
C12 H10 0.970 no . .
C12 H11 0.970 no . .
C13 H12 0.960 no . .
C13 H13 0.960 no . .
C13 H14 0.960 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 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 O3 C12 118.02(15) yes . . .
C1 N1 C4 111.89(13) yes . . .
C1 N1 C5 125.78(15) yes . . .
C4 N1 C5 121.25(16) yes . . .
O1 C1 N1 126.25(16) yes . . .
O1 C1 C2 126.15(16) yes . . .
N1 C1 C2 107.50(15) yes . . .
C1 C2 C3 103.67(13) yes . . .
C1 C2 C11 114.92(16) yes . . .
C3 C2 C11 111.27(16) yes . . .
C2 C3 C4 101.42(15) yes . . .
C2 C3 C14 116.00(11) yes . . .
C4 C3 C14 115.08(17) yes . . .
N1 C4 C3 103.27(16) yes . . .
N1 C5 C6 120.99(19) yes . . .
N1 C5 C10 119.16(16) yes . . .
C6 C5 C10 119.79(17) yes . . .
C5 C6 C7 119.6(2) yes . . .
C6 C7 C8 120.85(18) yes . . .
C7 C8 C9 119.33(18) yes . . .
C8 C9 C10 120.4(2) yes . . .
C5 C10 C9 119.96(18) yes . . .
O2 C11 O3 124.88(19) yes . . .
O2 C11 C2 125.76(15) yes . . .
O3 C11 C2 109.30(15) yes . . .
O3 C12 C13 109.40(18) yes . . .
C3 C14 C15 119.40(15) yes . . .
C3 C14 C19 121.64(16) yes . . .
C15 C14 C19 118.96(16) yes . . .
C14 C15 C16 120.92(16) yes . . .
C15 C16 C17 119.83(18) yes . . .
C16 C17 C18 119.41(17) yes . . .
C17 C18 C19 120.72(17) yes . . .
C14 C19 C18 120.16(18) yes . . .
C1 C2 H1 108.905 no . . .
C3 C2 H1 108.787 no . . .
C11 C2 H1 109.056 no . . .
C2 C3 H2 107.965 no . . .
C4 C3 H2 107.985 no . . .
C14 C3 H2 107.930 no . . .
N1 C4 H3 109.410 no . . .
N1 C4 H4 109.443 no . . .
C3 C4 H3 112.338 no . . .
C3 C4 H4 112.819 no . . .
H3 C4 H4 109.353 no . . .
C5 C6 H5 120.222 no . . .
C7 C6 H5 120.154 no . . .
C6 C7 H6 119.665 no . . .
C8 C7 H6 119.485 no . . .
C7 C8 H7 120.159 no . . .
C9 C8 H7 120.512 no . . .
C8 C9 H8 119.509 no . . .
C10 C9 H8 120.054 no . . .
C5 C10 H9 119.981 no . . .
C9 C10 H9 120.057 no . . .
O3 C12 H10 108.020 no . . .
O3 C12 H11 107.918 no . . .
C13 C12 H10 111.074 no . . .
C13 C12 H11 110.946 no . . .
H10 C12 H11 109.383 no . . .
C12 C13 H12 109.940 no . . .
C12 C13 H13 109.327 no . . .
C12 C13 H14 109.237 no . . .
H12 C13 H13 109.440 no . . .
H12 C13 H14 109.440 no . . .
H13 C13 H14 109.444 no . . .
C14 C15 H15 119.584 no . . .
C16 C15 H15 119.492 no . . .
C15 C16 H16 120.221 no . . .
C17 C16 H16 119.949 no . . .
C16 C17 H17 120.190 no . . .
C18 C17 H17 120.401 no . . .
C17 C18 H18 119.594 no . . .
C19 C18 H18 119.686 no . . .
C14 C19 H19 119.869 no . . .
C18 C19 H19 119.970 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 O3 C12 C13 -104.61(15) no . . . .
C11 O3 C12 H10 16.4 no . . . .
C11 O3 C12 H11 134.6 no . . . .
C12 O3 C11 O2 -7.2(3) no . . . .
C12 O3 C11 C2 170.04(12) no . . . .
C1 N1 C4 C3 -24.08(17) no . . . .
C1 N1 C4 H3 95.7 no . . . .
C1 N1 C4 H4 -144.5 no . . . .
C4 N1 C1 O1 -173.27(16) no . . . .
C4 N1 C1 C2 3.30(18) no . . . .
C1 N1 C5 C6 32.3(3) no . . . .
C1 N1 C5 C10 -150.28(15) no . . . .
C5 N1 C1 O1 -5.1(3) no . . . .
C5 N1 C1 C2 171.45(14) no . . . .
C4 N1 C5 C6 -160.54(13) no . . . .
C4 N1 C5 C10 16.8(2) no . . . .
C5 N1 C4 C3 167.16(12) no . . . .
C5 N1 C4 H3 -73.0 no . . . .
C5 N1 C4 H4 46.8 no . . . .
O1 C1 C2 C3 -164.71(16) no . . . .
O1 C1 C2 C11 -43.1(3) no . . . .
O1 C1 C2 H1 79.6 no . . . .
N1 C1 C2 C3 18.71(18) no . . . .
N1 C1 C2 C11 140.35(13) no . . . .
N1 C1 C2 H1 -97.0 no . . . .
C1 C2 C3 C4 -31.85(16) no . . . .
C1 C2 C3 C14 -157.28(15) no . . . .
C1 C2 C3 H2 81.5 no . . . .
C1 C2 C11 O2 -24.8(3) no . . . .
C1 C2 C11 O3 157.99(12) no . . . .
C3 C2 C11 O2 92.60(19) no . . . .
C3 C2 C11 O3 -84.59(14) no . . . .
C11 C2 C3 C4 -155.91(11) no . . . .
C11 C2 C3 C14 78.67(18) no . . . .
C11 C2 C3 H2 -42.5 no . . . .
H1 C2 C3 C4 83.9 no . . . .
H1 C2 C3 C14 -41.5 no . . . .
H1 C2 C3 H2 -162.7 no . . . .
H1 C2 C11 O2 -147.4 no . . . .
H1 C2 C11 O3 35.4 no . . . .
C2 C3 C4 N1 33.60(14) no . . . .
C2 C3 C4 H3 -84.2 no . . . .
C2 C3 C4 H4 151.7 no . . . .
C2 C3 C14 C15 -121.98(17) no . . . .
C2 C3 C14 C19 58.5(3) no . . . .
C4 C3 C14 C15 119.90(16) no . . . .
C4 C3 C14 C19 -59.58(18) no . . . .
C14 C3 C4 N1 159.63(11) no . . . .
C14 C3 C4 H3 41.9 no . . . .
C14 C3 C4 H4 -82.3 no . . . .
H2 C3 C4 N1 -79.8 no . . . .
H2 C3 C4 H3 162.5 no . . . .
H2 C3 C4 H4 38.3 no . . . .
H2 C3 C14 C15 -0.7 no . . . .
H2 C3 C14 C19 179.8 no . . . .
N1 C5 C6 C7 177.94(12) no . . . .
N1 C5 C6 H5 -2.6 no . . . .
N1 C5 C10 C9 -177.27(12) no . . . .
N1 C5 C10 H9 2.8 no . . . .
C6 C5 C10 C9 0.1(3) no . . . .
C6 C5 C10 H9 -179.8 no . . . .
C10 C5 C6 C7 0.6(3) no . . . .
C10 C5 C6 H5 -179.9 no . . . .
C5 C6 C7 C8 -1.2(3) no . . . .
C5 C6 C7 H6 179.2 no . . . .
H5 C6 C7 C8 179.3 no . . . .
H5 C6 C7 H6 -0.3 no . . . .
C6 C7 C8 C9 1.1(3) no . . . .
C6 C7 C8 H7 -179.3 no . . . .
H6 C7 C8 C9 -179.3 no . . . .
H6 C7 C8 H7 0.4 no . . . .
C7 C8 C9 C10 -0.3(3) no . . . .
C7 C8 C9 H8 179.9 no . . . .
H7 C8 C9 C10 -180.0 no . . . .
H7 C8 C9 H8 0.2 no . . . .
C8 C9 C10 C5 -0.3(3) no . . . .
C8 C9 C10 H9 179.7 no . . . .
H8 C9 C10 C5 179.5 no . . . .
H8 C9 C10 H9 -0.5 no . . . .
O3 C12 C13 H12 -177.5 no . . . .
O3 C12 C13 H13 -57.4 no . . . .
O3 C12 C13 H14 62.4 no . . . .
H10 C12 C13 H12 63.3 no . . . .
H10 C12 C13 H13 -176.5 no . . . .
H10 C12 C13 H14 -56.8 no . . . .
H11 C12 C13 H12 -58.6 no . . . .
H11 C12 C13 H13 61.6 no . . . .
H11 C12 C13 H14 -178.7 no . . . .
C3 C14 C15 C16 -179.29(14) no . . . .
C3 C14 C15 H15 0.3 no . . . .
C3 C14 C19 C18 179.02(14) no . . . .
C3 C14 C19 H19 -0.7 no . . . .
C15 C14 C19 C18 -0.5(3) no . . . .
C15 C14 C19 H19 179.8 no . . . .
C19 C14 C15 C16 0.2(3) no . . . .
C19 C14 C15 H15 179.8 no . . . .
C14 C15 C16 C17 -0.1(3) no . . . .
C14 C15 C16 H16 -179.7 no . . . .
H15 C15 C16 C17 -179.7 no . . . .
H15 C15 C16 H16 0.7 no . . . .
C15 C16 C17 C18 0.2(3) no . . . .
C15 C16 C17 H17 -179.9 no . . . .
H16 C16 C17 C18 179.8 no . . . .
H16 C16 C17 H17 -0.3 no . . . .
C16 C17 C18 C19 -0.4(3) no . . . .
C16 C17 C18 H18 179.7 no . . . .
H17 C17 C18 C19 179.6 no . . . .
H17 C17 C18 H18 -0.3 no . . . .
C17 C18 C19 C14 0.6(3) no . . . .
C17 C18 C19 H19 -179.7 no . . . .
H18 C18 C19 C14 -179.5 no . . . .
H18 C18 C19 H19 0.2 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 O2 3.089(3) no . .
O1 C3 3.590(3) no . .
O1 C4 3.533(3) no . .
O1 C5 2.938(3) no . .
O1 C6 2.919(2) no . .
O1 C11 3.026(3) no . .
O2 C1 2.923(3) no . .
O2 C3 3.291(3) no . .
O2 C12 2.724(3) no . .
O3 C3 3.100(3) no . .
O3 C14 3.226(3) no . .
N1 C11 3.600(3) no . .
C1 C6 3.013(3) no . .
C2 C19 3.188(3) no . .
C4 C10 2.888(3) no . .
C4 C19 3.171(3) no . .
C5 C8 2.785(3) no . .
C6 C9 2.778(4) no . .
C7 C10 2.767(3) no . .
C11 C13 3.293(3) no . .
C11 C14 3.267(3) no . .
C14 C17 2.796(3) no . .
C15 C18 2.762(3) no . .
C16 C19 2.777(3) no . .
O1 O1 3.542(2) no . 2_766
O1 N1 3.2493(17) no . 2_766
O1 C1 3.117(3) no . 2_766
O1 C2 3.271(3) no . 2_766
O1 C4 3.427(2) no . 2_766
O1 C9 3.412(3) no . 1_655
O2 O2 3.406(2) no . 2_756
O2 C3 3.477(3) no . 2_756
O2 C10 3.592(3) no . 1_655
O2 C15 3.380(3) no . 2_756
N1 O1 3.2493(17) no . 2_766
N1 C1 3.565(2) no . 2_766
C1 O1 3.117(3) no . 2_766
C1 N1 3.565(2) no . 2_766
C1 C1 3.143(3) no . 2_766
C2 O1 3.271(3) no . 2_766
C3 O2 3.477(3) no . 2_756
C4 O1 3.427(2) no . 2_766
C9 O1 3.412(3) no . 1_455
C10 O2 3.592(3) no . 1_455
C12 C19 3.560(3) no . 1_655
C15 O2 3.380(3) no . 2_756
C19 C12 3.560(3) no . 1_455
O1 H1 2.8387 no . .
O1 H5 2.3935 no . .
O2 H1 3.1203 no . .
O2 H2 3.0326 no . .
O2 H10 2.2911 no . .
O2 H11 3.4674 no . .
O2 H14 3.3525 no . .
O3 H1 2.3847 no . .
O3 H2 3.2996 no . .
O3 H12 3.2370 no . .
O3 H13 2.5742 no . .
O3 H14 2.6090 no . .
N1 H1 2.8194 no . .
N1 H2 2.6743 no . .
N1 H5 2.6222 no . .
N1 H9 2.5931 no . .
C1 H2 2.7415 no . .
C1 H3 2.8273 no . .
C1 H4 3.1085 no . .
C1 H5 2.7690 no . .
C2 H3 2.7744 no . .
C2 H4 3.2224 no . .
C2 H19 3.0273 no . .
C3 H15 2.6397 no . .
C3 H19 2.6951 no . .
C4 H1 2.7401 no . .
C4 H9 2.5572 no . .
C4 H19 3.0271 no . .
C5 H3 2.8383 no . .
C5 H4 2.6801 no . .
C5 H6 3.2364 no . .
C5 H8 3.2498 no . .
C6 H7 3.2515 no . .
C6 H9 3.2466 no . .
C7 H8 3.2313 no . .
C8 H5 3.2516 no . .
C8 H9 3.2427 no . .
C9 H6 3.2305 no . .
C10 H3 2.8960 no . .
C10 H4 2.7836 no . .
C10 H5 3.2494 no . .
C10 H7 3.2458 no . .
C11 H2 2.5777 no . .
C11 H10 2.4126 no . .
C11 H11 3.0693 no . .
C11 H14 3.1510 no . .
C14 H1 2.6824 no . .
C14 H3 2.7070 no . .
C14 H4 2.9776 no . .
C14 H16 3.2544 no . .
C14 H18 3.2473 no . .
C15 H2 2.5128 no . .
C15 H13 3.4391 no . .
C15 H14 3.3338 no . .
C15 H17 3.2473 no . .
C15 H19 3.2359 no . .
C16 H13 3.5719 no . .
C16 H18 3.2346 no . .
C17 H15 3.2428 no . .
C17 H19 3.2466 no . .
C18 H16 3.2362 no . .
C19 H1 2.8177 no . .
C19 H2 3.3136 no . .
C19 H3 2.8536 no . .
C19 H15 3.2352 no . .
C19 H17 3.2495 no . .
H1 H2 2.8387 no . .
H1 H3 2.7925 no . .
H1 H19 2.4519 no . .
H2 H3 2.8512 no . .
H2 H4 2.2922 no . .
H2 H15 2.2858 no . .
H3 H9 2.3556 no . .
H3 H19 2.5099 no . .
H4 H9 2.3976 no . .
H5 H6 2.3153 no . .
H6 H7 2.3132 no . .
H7 H8 2.3146 no . .
H8 H9 2.3182 no . .
H10 H12 2.3679 no . .
H10 H13 2.8182 no . .
H10 H14 2.3241 no . .
H11 H12 2.3412 no . .
H11 H13 2.3488 no . .
H11 H14 2.8169 no . .
H13 H15 3.5674 no . .
H14 H15 3.0565 no . .
H15 H16 2.3177 no . .
H16 H17 2.3215 no . .
H17 H18 2.3153 no . .
H18 H19 2.3129 no . .
O1 H1 2.6228 no . 2_766
O1 H3 2.8592 no . 2_766
O1 H8 2.6057 no . 1_655
O1 H9 3.3584 no . 1_655
O1 H14 3.3348 no . 2_756
O1 H19 3.1164 no . 2_766
O2 H2 2.5701 no . 2_756
O2 H4 3.0228 no . 1_655
O2 H9 2.8677 no . 1_655
O2 H14 2.9206 no . 2_756
O2 H15 2.5482 no . 2_756
O3 H6 3.5812 no . 1_656
N1 H1 3.2213 no . 2_766
N1 H12 3.3427 no . 2_756
N1 H14 3.3595 no . 2_756
C1 H1 3.0600 no . 2_766
C1 H14 3.1357 no . 2_756
C3 H10 3.5676 no . 1_455
C3 H10 3.5411 no . 2_756
C4 H10 3.0188 no . 1_455
C4 H15 3.4979 no . 2_656
C5 H1 2.9256 no . 2_766
C5 H12 3.3883 no . 2_756
C5 H15 3.4542 no . 2_656
C5 H16 3.4874 no . 2_656
C6 H1 2.8906 no . 2_766
C6 H12 3.1644 no . 2_756
C6 H16 3.4512 no . 2_656
C6 H17 3.2961 no . 1_554
C6 H18 3.3752 no . 1_554
C6 H19 3.5724 no . 2_766
C7 H1 3.5625 no . 2_766
C7 H6 3.4769 no . 2_665
C7 H7 3.1864 no . 2_665
C7 H11 3.4216 no . 1_454
C7 H13 3.2129 no . 1_454
C7 H16 3.2279 no . 2_656
C7 H18 3.4256 no . 1_554
C8 H6 3.1008 no . 2_665
C8 H11 3.4688 no . 2_766
C8 H13 3.4980 no . 1_454
C8 H16 3.0173 no . 2_656
C8 H18 3.5590 no . 1_454
C9 H3 3.5006 no . 2_666
C9 H15 3.4735 no . 2_656
C9 H16 3.0535 no . 2_656
C9 H17 3.5879 no . 1_454
C9 H19 3.4352 no . 2_666
C10 H15 3.0027 no . 2_656
C10 H16 3.2962 no . 2_656
C11 H2 3.4928 no . 2_756
C11 H9 3.4522 no . 1_655
C11 H14 3.5892 no . 2_756
C12 H2 3.4045 no . 2_756
C12 H3 3.4179 no . 1_655
C12 H4 3.4219 no . 1_655
C12 H6 3.2478 no . 1_656
C13 H5 3.5167 no . 2_756
C13 H6 3.4317 no . 1_656
C13 H17 2.9498 no . 2_757
C14 H10 3.2329 no . 1_455
C14 H11 3.1982 no . 1_455
C15 H4 3.2324 no . 2_656
C15 H10 3.5552 no . 1_455
C15 H12 3.4970 no . 1_455
C16 H12 3.2008 no . 1_455
C16 H13 3.3662 no . 2_757
C16 H16 3.3838 no . 2_757
C17 H5 3.1011 no . 1_556
C17 H7 3.3421 no . 1_656
C17 H8 3.5066 no . 1_656
C17 H11 3.3908 no . 1_455
C17 H12 3.4122 no . 1_455
C17 H12 3.5771 no . 2_757
C17 H13 3.2682 no . 2_757
C17 H16 3.3796 no . 2_757
C18 H5 3.2224 no . 1_556
C18 H6 3.2174 no . 1_556
C18 H7 2.9209 no . 1_656
C18 H8 3.5052 no . 1_656
C18 H11 2.9100 no . 1_455
C18 H18 2.9742 no . 2_767
C18 H19 3.5312 no . 2_767
C19 H7 3.3602 no . 1_656
C19 H8 3.4869 no . 2_666
C19 H10 3.4758 no . 1_455
C19 H11 2.8049 no . 1_455
C19 H18 3.1194 no . 2_767
H1 O1 2.6228 no . 2_766
H1 N1 3.2213 no . 2_766
H1 C1 3.0600 no . 2_766
H1 C5 2.9256 no . 2_766
H1 C6 2.8906 no . 2_766
H1 C7 3.5625 no . 2_766
H1 H5 2.9534 no . 2_766
H2 O2 2.5701 no . 2_756
H2 C11 3.4928 no . 2_756
H2 C12 3.4045 no . 2_756
H2 H4 2.9916 no . 2_656
H2 H10 2.6351 no . 2_756
H2 H14 3.1300 no . 2_756
H3 O1 2.8592 no . 2_766
H3 C9 3.5006 no . 2_666
H3 C12 3.4179 no . 1_455
H3 H8 2.9948 no . 2_666
H3 H9 3.5971 no . 2_666
H3 H10 2.8506 no . 1_455
H3 H11 3.2087 no . 1_455
H4 O2 3.0228 no . 1_455
H4 C12 3.4219 no . 1_455
H4 C15 3.2324 no . 2_656
H4 H2 2.9916 no . 2_656
H4 H4 3.2837 no . 2_656
H4 H10 2.5371 no . 1_455
H4 H10 3.4584 no . 2_756
H4 H15 2.6154 no . 2_656
H5 C13 3.5167 no . 2_756
H5 C17 3.1011 no . 1_554
H5 C18 3.2224 no . 1_554
H5 H1 2.9534 no . 2_766
H5 H8 3.4691 no . 1_655
H5 H12 2.9173 no . 2_756
H5 H14 3.3079 no . 2_756
H5 H17 2.5101 no . 1_554
H5 H18 2.7423 no . 1_554
H5 H19 3.0991 no . 2_766
H6 O3 3.5812 no . 1_454
H6 C7 3.4769 no . 2_665
H6 C8 3.1008 no . 2_665
H6 C12 3.2478 no . 1_454
H6 C13 3.4317 no . 1_454
H6 C18 3.2174 no . 1_554
H6 H6 3.2621 no . 2_665
H6 H7 2.5648 no . 2_665
H6 H11 2.5795 no . 1_454
H6 H13 2.9063 no . 1_454
H6 H18 2.8375 no . 1_554
H7 C7 3.1864 no . 2_665
H7 C17 3.3421 no . 1_454
H7 C18 2.9209 no . 1_454
H7 C19 3.3602 no . 1_454
H7 H6 2.5648 no . 2_665
H7 H11 3.3906 no . 2_766
H7 H13 3.4114 no . 1_454
H7 H16 3.3956 no . 2_656
H7 H17 3.5701 no . 1_454
H7 H18 2.8871 no . 1_454
H7 H18 3.2236 no . 2_666
H7 H19 3.5955 no . 1_454
H7 H19 3.5550 no . 2_666
H8 O1 2.6057 no . 1_455
H8 C17 3.5066 no . 1_454
H8 C18 3.5052 no . 1_454
H8 C19 3.4869 no . 2_666
H8 H3 2.9948 no . 2_666
H8 H5 3.4691 no . 1_455
H8 H16 3.4458 no . 2_656
H8 H17 3.1171 no . 1_454
H8 H18 3.1091 no . 1_454
H8 H19 2.7017 no . 2_666
H9 O1 3.3584 no . 1_455
H9 O2 2.8677 no . 1_455
H9 C11 3.4522 no . 1_455
H9 H3 3.5971 no . 2_666
H9 H9 3.1089 no . 2_666
H9 H15 2.9131 no . 2_656
H10 C3 3.5676 no . 1_655
H10 C3 3.5411 no . 2_756
H10 C4 3.0188 no . 1_655
H10 C14 3.2329 no . 1_655
H10 C15 3.5552 no . 1_655
H10 C19 3.4758 no . 1_655
H10 H2 2.6351 no . 2_756
H10 H3 2.8506 no . 1_655
H10 H4 2.5371 no . 1_655
H10 H4 3.4584 no . 2_756
H11 C7 3.4216 no . 1_656
H11 C8 3.4688 no . 2_766
H11 C14 3.1982 no . 1_655
H11 C17 3.3908 no . 1_655
H11 C18 2.9100 no . 1_655
H11 C19 2.8049 no . 1_655
H11 H3 3.2087 no . 1_655
H11 H6 2.5795 no . 1_656
H11 H7 3.3906 no . 2_766
H11 H18 3.2095 no . 1_655
H11 H19 3.0528 no . 1_655
H12 N1 3.3427 no . 2_756
H12 C5 3.3883 no . 2_756
H12 C6 3.1644 no . 2_756
H12 C15 3.4970 no . 1_655
H12 C16 3.2008 no . 1_655
H12 C17 3.4122 no . 1_655
H12 C17 3.5771 no . 2_757
H12 H5 2.9173 no . 2_756
H12 H16 3.3864 no . 1_655
H12 H17 2.8199 no . 2_757
H13 C7 3.2129 no . 1_656
H13 C8 3.4980 no . 1_656
H13 C16 3.3662 no . 2_757
H13 C17 3.2682 no . 2_757
H13 H6 2.9063 no . 1_656
H13 H7 3.4114 no . 1_656
H13 H16 2.8134 no . 2_757
H13 H17 2.6157 no . 2_757
H14 O1 3.3348 no . 2_756
H14 O2 2.9206 no . 2_756
H14 N1 3.3595 no . 2_756
H14 C1 3.1357 no . 2_756
H14 C11 3.5892 no . 2_756
H14 H2 3.1300 no . 2_756
H14 H5 3.3079 no . 2_756
H14 H17 2.9153 no . 2_757
H15 O2 2.5482 no . 2_756
H15 C4 3.4979 no . 2_656
H15 C5 3.4542 no . 2_656
H15 C9 3.4735 no . 2_656
H15 C10 3.0027 no . 2_656
H15 H4 2.6154 no . 2_656
H15 H9 2.9131 no . 2_656
H16 C5 3.4874 no . 2_656
H16 C6 3.4512 no . 2_656
H16 C7 3.2279 no . 2_656
H16 C8 3.0173 no . 2_656
H16 C9 3.0535 no . 2_656
H16 C10 3.2962 no . 2_656
H16 C16 3.3838 no . 2_757
H16 C17 3.3796 no . 2_757
H16 H7 3.3956 no . 2_656
H16 H8 3.4458 no . 2_656
H16 H12 3.3864 no . 1_455
H16 H13 2.8134 no . 2_757
H16 H16 3.2199 no . 2_757
H16 H17 3.2177 no . 2_757
H17 C6 3.2961 no . 1_556
H17 C9 3.5879 no . 1_656
H17 C13 2.9498 no . 2_757
H17 H5 2.5101 no . 1_556
H17 H7 3.5701 no . 1_656
H17 H8 3.1171 no . 1_656
H17 H12 2.8199 no . 2_757
H17 H13 2.6157 no . 2_757
H17 H14 2.9153 no . 2_757
H17 H16 3.2177 no . 2_757
H18 C6 3.3752 no . 1_556
H18 C7 3.4256 no . 1_556
H18 C8 3.5590 no . 1_656
H18 C18 2.9742 no . 2_767
H18 C19 3.1194 no . 2_767
H18 H5 2.7423 no . 1_556
H18 H6 2.8375 no . 1_556
H18 H7 2.8871 no . 1_656
H18 H7 3.2236 no . 2_666
H18 H8 3.1091 no . 1_656
H18 H11 3.2095 no . 1_455
H18 H18 2.3360 no . 2_767
H18 H19 2.6356 no . 2_767
H19 O1 3.1164 no . 2_766
H19 C6 3.5724 no . 2_766
H19 C9 3.4352 no . 2_666
H19 C18 3.5312 no . 2_767
H19 H5 3.0991 no . 2_766
H19 H7 3.5955 no . 1_656
H19 H7 3.5550 no . 2_666
H19 H8 2.7017 no . 2_666
H19 H11 3.0528 no . 1_455
H19 H18 2.6356 no . 2_767

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 992086'
