#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:53:43 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247583.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247583
loop_
_publ_author_name
'Sobczak, Paulina'
'Sierański, Tomasz'
'Świątkowski, Marcin'
'Trzęsowska-Kruszyńska, Agata'
_publ_section_title
;
 New Schiff base salts as sources of blue and green light in the solid
 state: the role of the anion and protonation
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6185
_journal_page_last               6193
_journal_paper_doi               10.1039/D3CE00758H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C15 H14 N O3, H2 O4 P'
_chemical_formula_sum            'C15 H16 N O7 P'
_chemical_formula_weight         353.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-08
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-07-28 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.99120(10)
_cell_length_b                   21.7863(2)
_cell_length_c                   9.04030(10)
_cell_measurement_reflns_used    31160
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.7160
_cell_measurement_theta_min      4.0380
_cell_volume                     1549.56(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00 125.00   0.50    0.21    --   49.96  19.00 120.00  170
  2  ω     62.00 120.00   0.50    0.21    --   49.96 178.00-120.00  116
  3  ω    -26.00  25.00   0.50    0.21    --  -50.71  19.00-150.00  102
  4  ω    -26.00  25.00   0.50    0.21    --  -50.71  19.00 -60.00  102
  5  ω    -43.00  24.00   0.50    0.21    --  -50.71  38.00-180.00  134
  6  ω    -43.00 -11.00   0.50    0.26    --  -86.25  38.00-180.00   64
  7  ω    -43.00 -11.00   0.50    0.26    --  -86.25  38.00  60.00   64
  8  ω    -43.00 -11.00   0.50    0.26    --  -86.25  38.00-150.00   64
  9  ω    -43.00 -11.00   0.50    0.26    --  -86.25  38.00  90.00   64
 10  ω    -43.00 -11.00   0.50    0.26    --  -86.25  38.00-120.00   64
 11  ω    -43.00 -11.00   0.50    0.26    --  -86.25  38.00 150.00   64
 12  ω   -105.00 -22.00   0.50    0.26    --  -86.25  77.00   0.00  166
 13  ω   -158.00 -73.00   0.50    0.26    --  -86.25-125.00  60.00  170
 14  ω     94.00 178.00   0.50    0.26    --  107.75 125.00   0.00  168
 15  ω     39.00 107.00   0.50    0.26    --  107.75 -99.00  90.00  136
 16  ω     37.00  66.00   0.50    0.26    --  107.75 -57.00   0.00   58
 17  ω     37.00  66.00   0.50    0.26    --  107.75 -57.00  30.00   58
 18  ω     97.00 178.00   0.50    0.26    --  107.75  19.00 -60.00  162
 19  ω     39.00 107.00   0.50    0.26    --  107.75 -99.00 150.00  136
 20  ω     37.00  66.00   0.50    0.26    --  107.75 -57.00 -90.00   58
 21  ω     37.00  66.00   0.50    0.26    --  107.75 -57.00-180.00   58
 22  ω     43.00 105.00   0.50    0.26    --  107.75 -77.00  90.00  124
 23  ω     28.00 114.00   0.50    0.21    --   49.96  77.00 120.00  172
 24  ω     28.00 114.00   0.50    0.21    --   49.96  77.00-180.00  172
 25  ω     28.00 114.00   0.50    0.21    --   49.96  77.00   0.00  172
 26  ω   -115.00 -28.00   0.50    0.21    --  -50.71 -77.00  30.00  174
 27  ω   -115.00 -28.00   0.50    0.21    --  -50.71 -77.00 -90.00  174
 28  ω   -161.00 -75.00   0.50    0.26    --  -86.25 -19.00  90.00  172
 29  ω   -151.00 -64.00   0.50    0.26    --  -86.25 -77.00-180.00  174
 30  ω   -161.00 -76.00   0.50    0.26    --  -86.25 -38.00-180.00  170
 31  ω   -151.00 -64.00   0.50    0.26    --  -86.25 -77.00   0.00  174
 32  ω    -43.00 -11.00   0.50    0.26    --  -86.25  38.00 -60.00   64
 33  ω   -151.00 -64.00   0.50    0.26    --  -86.25 -77.00  60.00  174
 34  ω   -151.00 -64.00   0.50    0.26    --  -86.25 -77.00 150.00  174
 35  ω   -151.00 -64.00   0.50    0.26    --  -86.25 -77.00 -60.00  174
 36  ω   -157.00 -71.00   0.50    0.26    --  -86.25 -57.00  90.00  172
 37  ω   -151.00 -64.00   0.50    0.26    --  -86.25 -77.00-120.00  174
 38  ω   -151.00 -64.00   0.50    0.26    --  -86.25 -77.00 -90.00  174
 39  ω   -151.00 -64.00   0.50    0.26    --  -86.25 -77.00 -30.00  174
 40  ω   -151.00 -64.00   0.50    0.26    --  -86.25 -77.00  30.00  174
 41  ω     36.00 112.00   0.50    0.26    --  107.75-125.00  30.00  152
 42  ω     37.00  66.00   0.50    0.26    --  107.75 -57.00-120.00   58
 43  ω     35.00 121.00   0.50    0.21    --   49.96  57.00 120.00  172
 44  ω     35.00 121.00   0.50    0.21    --   49.96  57.00 -90.00  172
 45  ω     35.00 115.00   0.50    0.21    --   49.96  57.00-180.00  160
 46  ω     28.00 114.00   0.50    0.21    --   49.96  77.00 -90.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1095159000
_diffrn_orient_matrix_UB_12      -0.0586452000
_diffrn_orient_matrix_UB_13      0.0164022000
_diffrn_orient_matrix_UB_21      0.1591964000
_diffrn_orient_matrix_UB_22      0.0387322000
_diffrn_orient_matrix_UB_23      0.0581293000
_diffrn_orient_matrix_UB_31      -0.0316067000
_diffrn_orient_matrix_UB_32      -0.0079336000
_diffrn_orient_matrix_UB_33      0.1621711000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            37063
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.905
_diffrn_reflns_theta_min         4.058
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022)
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_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+0.8163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3075
_reflns_number_total             3198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00758h2.cif
_cod_data_source_block           ps010-po4
_cod_depositor_comments
'Adding full bibliography for 7247579--7247585.cif.'
_cod_database_code               7247583
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C15 H16 N1 O7 P1 '
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.602
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C13(H13), C7(H7), C14(H14), C8(H8), C6(H6), C4(H4), C3(H3), C11(H11),
 C10(H10)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7A), O2(H2), O6(H6A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.864
_oxdiff_exptl_absorpt_empirical_full_min 0.644
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
P1 P 0.25576(3) 0.00016(2) 0.55373(3) 0.01262(9) Uani 1 1 d . . . . .
O4 O 0.14258(10) 0.03589(4) 0.64043(9) 0.01591(18) Uani 1 1 d . . . . .
O5 O 0.30961(10) 0.03726(4) 0.42789(9) 0.01575(18) Uani 1 1 d . . . . .
O7 O 0.41384(10) -0.02209(4) 0.66787(9) 0.01818(19) Uani 1 1 d . . . . .
H7A H 0.497364 -0.025781 0.623620 0.027 Uiso 1 1 calc R U . . .
O3 O 0.09964(12) 0.73371(4) 0.43706(10) 0.0208(2) Uani 1 1 d . . . . .
O2 O 0.25537(11) 0.15534(4) 0.42354(10) 0.0213(2) Uani 1 1 d . . . . .
H2 H 0.281241 0.118068 0.435328 0.032 Uiso 1 1 calc R U . . .
O6 O 0.16640(11) -0.06061(4) 0.48974(10) 0.01798(19) Uani 1 1 d . . . . .
H6A H 0.066024 -0.052915 0.448538 0.027 Uiso 1 1 calc R U . . .
O1 O 0.48330(12) 0.16811(4) 0.60383(11) 0.0255(2) Uani 1 1 d . . . . .
N1 N 0.24548(12) 0.44527(5) 0.43583(11) 0.0149(2) Uani 1 1 d . . . . .
H1 H 0.205085 0.457163 0.343439 0.018 Uiso 1 1 calc R U . . .
C13 C 0.07245(15) 0.63178(6) 0.36131(13) 0.0169(2) Uani 1 1 d . . . . .
H13 H -0.000403 0.645184 0.272695 0.020 Uiso 1 1 calc R U . . .
C5 C 0.28415(15) 0.38173(5) 0.45819(13) 0.0146(2) Uani 1 1 d . . . . .
C1 C 0.36805(15) 0.18910(6) 0.51328(13) 0.0161(2) Uani 1 1 d . . . . .
C2 C 0.33803(15) 0.25646(5) 0.49097(13) 0.0153(2) Uani 1 1 d . . . . .
C7 C 0.22678(15) 0.27909(6) 0.36691(13) 0.0167(2) Uani 1 1 d . . . . .
H7 H 0.168640 0.251527 0.294105 0.020 Uiso 1 1 calc R U . . .
C12 C 0.14055(15) 0.67465(5) 0.47198(13) 0.0162(2) Uani 1 1 d . . . . .
C9 C 0.21614(15) 0.55017(6) 0.51433(13) 0.0161(2) Uani 1 1 d . . . . .
C14 C 0.11102(15) 0.57077(6) 0.38112(13) 0.0161(2) Uani 1 1 d . . . . .
H14 H 0.066958 0.542099 0.305021 0.019 Uiso 1 1 calc R U . . .
C8 C 0.26448(15) 0.48720(6) 0.53949(13) 0.0172(2) Uani 1 1 d . . . . .
H8 H 0.313741 0.475323 0.638695 0.021 Uiso 1 1 calc R U . . .
C6 C 0.20092(15) 0.34166(5) 0.34967(13) 0.0166(2) Uani 1 1 d . . . . .
H6 H 0.126743 0.357208 0.264208 0.020 Uiso 1 1 calc R U . . .
C4 C 0.39843(15) 0.36019(6) 0.58135(13) 0.0177(2) Uani 1 1 d . . . . .
H4 H 0.457099 0.387873 0.653566 0.021 Uiso 1 1 calc R U . . .
C3 C 0.42473(15) 0.29734(6) 0.59628(14) 0.0177(2) Uani 1 1 d . . . . .
H3 H 0.502870 0.281928 0.679367 0.021 Uiso 1 1 calc R U . . .
C11 C 0.24077(15) 0.65518(6) 0.60599(14) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.284259 0.684053 0.681767 0.022 Uiso 1 1 calc R U . . .
C10 C 0.27599(16) 0.59324(6) 0.62706(13) 0.0183(3) Uani 1 1 d . . . . .
H10 H 0.341611 0.579639 0.719117 0.022 Uiso 1 1 calc R U . . .
C15 C 0.16818(18) 0.78030(6) 0.54335(15) 0.0241(3) Uani 1 1 d . . . . .
H15A H 0.125464 0.820593 0.506053 0.036 Uiso 1 1 calc R U . . .
H15B H 0.292530 0.779928 0.556300 0.036 Uiso 1 1 calc R U . . .
H15C H 0.133248 0.772128 0.640111 0.036 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 6 0.0078
3 2 -5 0.1023
-5 -1 0 0.1268
5 1 -1 0.1495
0 14 0 0.0222
0 -14 0 0.0222
2 0 -6 0.1301
0 13 -2 0.0558
-1 14 1 0.0330
-2 8 5 0.0387
-5 -1 0 0.1265
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
O4 P1 O5 112.84(5) . . ?
O4 P1 O7 107.78(5) . . ?
O4 P1 O6 110.56(5) . . ?
O5 P1 O7 110.96(5) . . ?
O5 P1 O6 110.13(5) . . ?
O7 P1 O6 104.21(5) . . ?
P1 O7 H7A 109.5 . . ?
C12 O3 C15 117.88(10) . . ?
C1 O2 H2 109.5 . . ?
P1 O6 H6A 109.5 . . ?
C5 N1 H1 117.1 . . ?
C8 N1 H1 117.1 . . ?
C8 N1 C5 125.87(10) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.09(11) . . ?
C6 C5 N1 116.37(10) . . ?
C4 C5 N1 122.45(11) . . ?
C4 C5 C6 121.18(11) . . ?
O2 C1 C2 112.75(10) . . ?
O1 C1 O2 124.05(11) . . ?
O1 C1 C2 123.20(11) . . ?
C7 C2 C1 121.37(11) . . ?
C7 C2 C3 119.58(11) . . ?
C3 C2 C1 119.05(10) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.06(11) . . ?
C6 C7 H7 120.0 . . ?
O3 C12 C13 114.73(10) . . ?
O3 C12 C11 124.80(11) . . ?
C11 C12 C13 120.47(11) . . ?
C14 C9 C8 122.83(11) . . ?
C10 C9 C14 118.74(11) . . ?
C10 C9 C8 118.42(11) . . ?
C13 C14 C9 120.38(11) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
N1 C8 C9 124.40(11) . . ?
N1 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.67(11) . . ?
C7 C6 H6 120.2 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.50(11) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.96(11) . . ?
C4 C3 H3 119.5 . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.17(11) . . ?
C10 C11 H11 120.4 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.03(11) . . ?
C11 C10 H10 119.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
P1 O4 1.5122(8) . ?
P1 O5 1.5180(8) . ?
P1 O7 1.5616(8) . ?
P1 O6 1.5660(9) . ?
O7 H7A 0.8400 . ?
O3 C12 1.3512(14) . ?
O3 C15 1.4386(15) . ?
O2 H2 0.8400 . ?
O2 C1 1.3244(15) . ?
O6 H6A 0.8400 . ?
O1 C1 1.2096(15) . ?
N1 H1 0.8800 . ?
N1 C5 1.4251(15) . ?
N1 C8 1.2984(16) . ?
C13 H13 0.9500 . ?
C13 C12 1.4066(17) . ?
C13 C14 1.3693(17) . ?
C5 C6 1.3922(16) . ?
C5 C4 1.3920(16) . ?
C1 C2 1.4950(16) . ?
C2 C7 1.3935(16) . ?
C2 C3 1.3958(17) . ?
C7 H7 0.9500 . ?
C7 C6 1.3835(17) . ?
C12 C11 1.3961(17) . ?
C9 C14 1.4152(16) . ?
C9 C8 1.4325(17) . ?
C9 C10 1.4062(17) . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.3883(17) . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.3847(17) . ?
C10 H10 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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
O3 C12 C11 C10 -178.86(12) . . . . ?
O2 C1 C2 C7 -12.99(16) . . . . ?
O2 C1 C2 C3 167.58(11) . . . . ?
O1 C1 C2 C7 166.98(12) . . . . ?
O1 C1 C2 C3 -12.45(18) . . . . ?
N1 C5 C6 C7 -177.40(11) . . . . ?
N1 C5 C4 C3 178.20(11) . . . . ?
C13 C12 C11 C10 1.65(18) . . . . ?
C5 N1 C8 C9 -176.65(11) . . . . ?
C5 C4 C3 C2 -0.40(19) . . . . ?
C1 C2 C7 C6 179.68(11) . . . . ?
C1 C2 C3 C4 -178.86(11) . . . . ?
C2 C7 C6 C5 -1.17(18) . . . . ?
C7 C2 C3 C4 1.70(18) . . . . ?
C12 C13 C14 C9 1.52(18) . . . . ?
C12 C11 C10 C9 1.65(19) . . . . ?
C14 C13 C12 O3 177.21(11) . . . . ?
C14 C13 C12 C11 -3.25(18) . . . . ?
C14 C9 C8 N1 13.47(19) . . . . ?
C14 C9 C10 C11 -3.34(18) . . . . ?
C8 N1 C5 C6 157.45(12) . . . . ?
C8 N1 C5 C4 -22.47(18) . . . . ?
C8 C9 C14 C13 -178.26(11) . . . . ?
C8 C9 C10 C11 176.65(12) . . . . ?
C6 C5 C4 C3 -1.71(18) . . . . ?
C4 C5 C6 C7 2.51(18) . . . . ?
C3 C2 C7 C6 -0.90(18) . . . . ?
C10 C9 C14 C13 1.72(18) . . . . ?
C10 C9 C8 N1 -166.51(12) . . . . ?
C15 O3 C12 C13 -178.51(11) . . . . ?
C15 O3 C12 C11 1.98(18) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.1566 -1.2776 5.7214 0.1859 0.3080 0.9330
3.1904 1.6373 -5.1385 0.1691 0.2726 -0.9471
-5.0728 -0.7075 -0.1691 -0.5168 -0.8448 0.1385
5.1746 0.9941 -1.0254 0.4916 0.8027 -0.3377
0.4103 14.0927 -0.1876 -0.7846 0.6003 -0.1552
-0.4103 -14.0927 0.1876 0.7846 -0.6003 0.1552
1.7289 0.2383 -5.7894 0.0804 -0.0521 -0.9954
-0.0059 13.1485 -2.1247 -0.8066 0.3848 -0.4487
-1.0433 13.6775 1.0918 -0.8985 0.4271 0.1015
-1.8685 8.0625 4.6344 -0.6014 0.2842 0.7467
-5.0497 -0.6757 -0.2941 -0.5182 -0.8472 0.1173
