#------------------------------------------------------------------------------
#$Date: 2026-02-13 03:38:26 +0100 (Fri, 13 Feb 2026) $
#$Revision: 304402 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/15/7251592.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_7251592
loop_
_publ_author_name
'Miwa, Marino'
'Ito, Akitaka'
_publ_section_title
;
 Fluorescent-state switching of a 10-hydroxybezo[h]quinoline skeleton
 through the electronic nature of substituents
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              8453
_journal_page_last               8465
_journal_paper_doi               10.1039/D5RA09266C
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C27 H21 N O, 0.167(O)'
_chemical_formula_sum            'C27 H21 N O1.17'
_chemical_formula_weight         378.11
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-24
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-24 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   31.2623(8)
_cell_length_b                   31.2623(8)
_cell_length_c                   10.4233(3)
_cell_measurement_reflns_used    8189
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.5970
_cell_measurement_theta_min      2.2430
_cell_volume                     8822.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  94.00   0.50   20.14    --   12.56-169.00-139.00   86
  2  ω    -21.00  25.00   0.50   20.14    --  -13.19 -99.00  90.00   92
  3  ω    -93.00 -50.00   0.50   20.14    --  -13.19 169.00-122.00   86
  4  ω     43.00  95.00   0.50   20.14    --   12.56 178.00-180.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170808000
_diffrn_orient_matrix_UB_12      0.0003580000
_diffrn_orient_matrix_UB_13      -0.0455035000
_diffrn_orient_matrix_UB_21      0.0193791000
_diffrn_orient_matrix_UB_22      0.0121035000
_diffrn_orient_matrix_UB_23      0.0451888000
_diffrn_orient_matrix_UB_31      -0.0044138000
_diffrn_orient_matrix_UB_32      -0.0232106000
_diffrn_orient_matrix_UB_33      0.0228479000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12446
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       needle
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0622P)²+15.6315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3550
_reflns_number_total             3995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra09266c2.cif
_cod_data_source_block           mm1-130_1
_cod_original_cell_volume        8822.2(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7251592
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C504 H378 O18 '
_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   0.990
_shelx_estimated_absorpt_t_min   0.953
_diffrn_oxdiff_digest_hkl
;
01a368ef6f83148dfffc9ee29c871cf5800f67
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O1(0.166667)
3.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R)
3.b Idealised Me refined as rotating group:
 C00S(H00A,H00C,H00I), C00T(H00K,H00S,H00T)
3.c Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_olex2_date_sample_completion    2025-11-03
_olex2_date_sample_data_collection 2021-01-21
_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 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.898
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.76108(4) 0.78353(4) 0.42709(10) 0.0223(2) Uani 1 1 d . . . . .
H001 H 0.731682 0.777265 0.432051 0.033 Uiso 1 1 calc R U . . .
N002 N 0.66775(5) 0.73399(5) 0.42483(12) 0.0222(3) Uani 1 1 d . . . . .
C003 C 0.76587(5) 0.65223(5) 0.40592(13) 0.0177(3) Uani 1 1 d . . . . .
C004 C 0.85500(5) 0.79035(5) 0.39234(13) 0.0186(3) Uani 1 1 d . . . . .
C005 C 0.77133(5) 0.60760(5) 0.39998(13) 0.0176(3) Uani 1 1 d . . . . .
C006 C 0.71928(5) 0.64968(5) 0.41578(13) 0.0182(3) Uani 1 1 d . . . . .
C007 C 0.71736(5) 0.69418(5) 0.42026(13) 0.0182(3) Uani 1 1 d . . . . .
C008 C 0.76192(5) 0.74073(5) 0.41707(13) 0.0182(3) Uani 1 1 d . . . . .
C009 C 0.62570(5) 0.64444(6) 0.41673(13) 0.0207(3) Uani 1 1 d . . . . .
C00A C 0.80748(5) 0.74299(5) 0.40321(13) 0.0179(3) Uani 1 1 d . . . . .
C00B C 0.80786(5) 0.69830(5) 0.39778(13) 0.0182(3) Uani 1 1 d . . . . .
H00B H 0.838789 0.699786 0.387946 0.022 Uiso 1 1 calc R U . . .
C00C C 0.66933(5) 0.69095(5) 0.42195(13) 0.0189(3) Uani 1 1 d . . . . .
C00D C 0.85939(5) 0.83064(5) 0.32270(13) 0.0196(3) Uani 1 1 d . . . . .
H00D H 0.830742 0.828812 0.285748 0.024 Uiso 1 1 calc R U . . .
C00E C 0.76452(5) 0.53379(5) 0.49569(14) 0.0206(3) Uani 1 1 d . . . . .
H00E H 0.754176 0.511236 0.565465 0.025 Uiso 1 1 calc R U . . .
C00F C 0.90468(5) 0.87309(5) 0.30668(14) 0.0214(3) Uani 1 1 d . . . . .
H00F H 0.906451 0.899764 0.258674 0.026 Uiso 1 1 calc R U . . .
C00G C 0.75678(5) 0.57382(5) 0.50105(14) 0.0195(3) Uani 1 1 d . . . . .
H00G H 0.741389 0.578278 0.574408 0.023 Uiso 1 1 calc R U . . .
C00H C 0.67391(5) 0.60317(5) 0.41460(13) 0.0205(3) Uani 1 1 d . . . . .
H00H H 0.675023 0.573356 0.413718 0.025 Uiso 1 1 calc R U . . .
C00I C 0.78716(5) 0.52603(5) 0.39004(14) 0.0216(3) Uani 1 1 d . . . . .
C00J C 0.79396(5) 0.59972(5) 0.29436(14) 0.0217(3) Uani 1 1 d . . . . .
H00J H 0.804214 0.622102 0.224231 0.026 Uiso 1 1 calc R U . . .
C00K C 0.94775(5) 0.87766(5) 0.35930(14) 0.0225(3) Uani 1 1 d . . . . .
C00L C 0.89847(6) 0.79501(5) 0.44458(14) 0.0235(3) Uani 1 1 d . . . . .
H00L H 0.896845 0.768404 0.492585 0.028 Uiso 1 1 calc R U . . .
C00M C 0.62933(6) 0.60107(5) 0.41471(14) 0.0230(3) Uani 1 1 d . . . . .
H00M H 0.599961 0.569754 0.413413 0.028 Uiso 1 1 calc R U . . .
C00N C 0.80173(6) 0.55982(6) 0.28997(14) 0.0237(3) Uani 1 1 d . . . . .
H00N H 0.817349 0.555473 0.216954 0.028 Uiso 1 1 calc R U . . .
C00O C 0.94379(6) 0.83761(6) 0.42771(15) 0.0254(3) Uani 1 1 d . . . . .
H00O H 0.972625 0.839468 0.463495 0.030 Uiso 1 1 calc R U . . .
C00P C 0.58030(6) 0.64386(6) 0.40945(14) 0.0251(3) Uani 1 1 d . . . . .
H00P H 0.550148 0.613309 0.405121 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.62412(6) 0.73169(6) 0.41807(14) 0.0257(3) Uani 1 1 d . . . . .
H00Q H 0.623285 0.761647 0.419756 0.031 Uiso 1 1 calc R U . . .
C00R C 0.57982(6) 0.68746(6) 0.40866(15) 0.0272(3) Uani 1 1 d . . . . .
H00R H 0.549484 0.687391 0.401736 0.033 Uiso 1 1 calc R U . . .
C00S C 0.99674(6) 0.92461(6) 0.34581(16) 0.0290(4) Uani 1 1 d . . . . .
H00A H 1.000475 0.936919 0.257690 0.043 Uiso 1 1 calc R U . . .
H00C H 1.023514 0.917956 0.365545 0.043 Uiso 1 1 calc R U . . .
H00I H 0.998083 0.949495 0.405433 0.043 Uiso 1 1 calc R U . . .
C00T C 0.79572(7) 0.48265(6) 0.38351(17) 0.0323(4) Uani 1 1 d . . . . .
H00K H 0.800296 0.473643 0.470404 0.048 Uiso 1 1 calc R U . . .
H00S H 0.825321 0.491631 0.332281 0.048 Uiso 1 1 calc R U . . .
H00T H 0.767103 0.454507 0.343591 0.048 Uiso 1 1 calc R U . . .
O1 O 0.6935(18) 0.3697(9) 0.311(4) 0.204(13) Uiso 0.1667 1 d . . P . .
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 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
1 -2 0 0.0388
-2 -1 0 0.0657
-1 1 -1 0.2412
1 2 2 0.2808
-2 1 0 0.0857
1 1 0 0.0632
1 -1 0 0.0626
2 2 -1 0.1691
-1 2 0 0.1007
-2 2 1 0.2646
2 1 0 0.0715
0 -1 0 0.0530
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
C008 O001 H001 109.5 . . ?
C00Q N002 C00C 118.98(13) . . ?
C006 C003 C005 123.00(12) . . ?
C00B C003 C005 118.62(12) . . ?
C00B C003 C006 118.35(12) . . ?
C00D C004 C00A 122.35(12) . . ?
C00D C004 C00L 117.00(13) . . ?
C00L C004 C00A 120.49(12) . . ?
C00G C005 C003 122.02(12) . . ?
C00J C005 C003 120.26(12) . . ?
C00J C005 C00G 117.63(13) . . ?
C003 C006 C007 119.37(12) . . ?
C003 C006 C00H 121.41(13) . . ?
C007 C006 C00H 119.14(12) . . ?
C006 C007 C008 120.00(12) . . ?
C006 C007 C00C 118.64(13) . . ?
C008 C007 C00C 121.29(12) . . ?
O001 C008 C007 120.98(12) . . ?
O001 C008 C00A 118.71(12) . . ?
C00A C008 C007 120.31(12) . . ?
C00C C009 C00M 119.19(13) . . ?
C00C C009 C00P 117.55(13) . . ?
C00P C009 C00M 123.23(14) . . ?
C008 C00A C004 122.91(12) . . ?
C008 C00A C00B 117.99(13) . . ?
C00B C00A C004 119.09(12) . . ?
C003 C00B C00A 123.88(13) . . ?
C003 C00B H00B 118.1 . . ?
C00A C00B H00B 118.1 . . ?
N002 C00C C007 118.34(13) . . ?
N002 C00C C009 121.39(13) . . ?
C009 C00C C007 120.24(13) . . ?
C004 C00D H00D 119.4 . . ?
C00F C00D C004 121.24(13) . . ?
C00F C00D H00D 119.4 . . ?
C00G C00E H00E 119.3 . . ?
C00G C00E C00I 121.37(13) . . ?
C00I C00E H00E 119.3 . . ?
C00D C00F H00F 119.2 . . ?
C00D C00F C00K 121.58(13) . . ?
C00K C00F H00F 119.2 . . ?
C005 C00G H00G 119.6 . . ?
C00E C00G C005 120.86(13) . . ?
C00E C00G H00G 119.6 . . ?
C006 C00H H00H 119.4 . . ?
C00M C00H C006 121.16(13) . . ?
C00M C00H H00H 119.4 . . ?
C00E C00I C00T 121.69(13) . . ?
C00N C00I C00E 117.55(13) . . ?
C00N C00I C00T 120.75(13) . . ?
C005 C00J H00J 119.4 . . ?
C00N C00J C005 121.17(13) . . ?
C00N C00J H00J 119.4 . . ?
C00F C00K C00S 121.48(14) . . ?
C00O C00K C00F 117.57(13) . . ?
C00O C00K C00S 120.93(14) . . ?
C004 C00L H00L 119.3 . . ?
C00O C00L C004 121.47(13) . . ?
C00O C00L H00L 119.3 . . ?
C009 C00M H00M 119.2 . . ?
C00H C00M C009 121.58(13) . . ?
C00H C00M H00M 119.2 . . ?
C00I C00N H00N 119.3 . . ?
C00J C00N C00I 121.42(13) . . ?
C00J C00N H00N 119.3 . . ?
C00K C00O H00O 119.4 . . ?
C00L C00O C00K 121.15(14) . . ?
C00L C00O H00O 119.4 . . ?
C009 C00P H00P 120.1 . . ?
C00R C00P C009 119.88(14) . . ?
C00R C00P H00P 120.1 . . ?
N002 C00Q H00Q 118.6 . . ?
N002 C00Q C00R 122.87(14) . . ?
C00R C00Q H00Q 118.6 . . ?
C00P C00R C00Q 119.27(14) . . ?
C00P C00R H00R 120.4 . . ?
C00Q C00R H00R 120.4 . . ?
C00K C00S H00A 109.5 . . ?
C00K C00S H00C 109.5 . . ?
C00K C00S H00I 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00A C00S H00I 109.5 . . ?
H00C C00S H00I 109.5 . . ?
C00I C00T H00K 109.5 . . ?
C00I C00T H00S 109.5 . . ?
C00I C00T H00T 109.5 . . ?
H00K C00T H00S 109.5 . . ?
H00K C00T H00T 109.5 . . ?
H00S C00T H00T 109.5 . . ?
O1 O1 O1 103(4) 18_545 17 ?
O1 O1 O1 89.998(16) 18_545 3_665 ?
O1 O1 O1 38(2) 17 3_665 ?
O1 O1 O1 38(2) 18_545 2_655 ?
O1 O1 O1 90.00(3) 17 2_655 ?
O1 O1 O1 60.001(11) 3_665 2_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 H001 0.8400 . ?
O001 C008 1.3553(16) . ?
N002 C00C 1.3713(18) . ?
N002 C00Q 1.3313(19) . ?
C003 C005 1.4892(19) . ?
C003 C006 1.4221(19) . ?
C003 C00B 1.3836(19) . ?
C004 C00A 1.4875(19) . ?
C004 C00D 1.3998(19) . ?
C004 C00L 1.402(2) . ?
C005 C00G 1.3970(19) . ?
C005 C00J 1.395(2) . ?
C006 C007 1.4228(19) . ?
C006 C00H 1.4366(19) . ?
C007 C008 1.426(2) . ?
C007 C00C 1.4538(19) . ?
C008 C00A 1.3979(19) . ?
C009 C00C 1.412(2) . ?
C009 C00M 1.416(2) . ?
C009 C00P 1.412(2) . ?
C00A C00B 1.4043(19) . ?
C00B H00B 0.9500 . ?
C00D H00D 0.9500 . ?
C00D C00F 1.384(2) . ?
C00E H00E 0.9500 . ?
C00E C00G 1.390(2) . ?
C00E C00I 1.394(2) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.394(2) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00M 1.362(2) . ?
C00I C00N 1.389(2) . ?
C00I C00T 1.509(2) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.386(2) . ?
C00K C00O 1.391(2) . ?
C00K C00S 1.507(2) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.388(2) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00R 1.370(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.387(2) . ?
C00R H00R 0.9500 . ?
C00S H00A 0.9800 . ?
C00S H00C 0.9800 . ?
C00S H00I 0.9800 . ?
C00T H00K 0.9800 . ?
C00T H00S 0.9800 . ?
C00T H00T 0.9800 . ?
O1 O1 1.13(3) 18_545 ?
O1 O1 1.13(3) 17 ?
O1 O1 1.77(4) 3_665 ?
O1 O1 1.77(4) 2_655 ?
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
O001 C008 C00A C004 -3.2(2) . . . . ?
O001 C008 C00A C00B 177.66(12) . . . . ?
N002 C00Q C00R C00P 1.7(2) . . . . ?
C003 C005 C00G C00E -176.79(13) . . . . ?
C003 C005 C00J C00N 176.59(13) . . . . ?
C003 C006 C007 C008 -1.1(2) . . . . ?
C003 C006 C007 C00C 176.07(12) . . . . ?
C003 C006 C00H C00M -175.20(13) . . . . ?
C004 C00A C00B C003 -179.50(12) . . . . ?
C004 C00D C00F C00K -0.2(2) . . . . ?
C004 C00L C00O C00K 0.7(2) . . . . ?
C005 C003 C006 C007 -179.67(12) . . . . ?
C005 C003 C006 C00H -3.0(2) . . . . ?
C005 C003 C00B C00A -179.49(12) . . . . ?
C005 C00J C00N C00I 0.3(2) . . . . ?
C006 C003 C005 C00G -63.00(19) . . . . ?
C006 C003 C005 C00J 120.54(15) . . . . ?
C006 C003 C00B C00A 2.3(2) . . . . ?
C006 C007 C008 O001 -176.98(12) . . . . ?
C006 C007 C008 C00A 3.1(2) . . . . ?
C006 C007 C00C N002 -179.28(12) . . . . ?
C006 C007 C00C C009 -1.2(2) . . . . ?
C006 C00H C00M C009 -0.4(2) . . . . ?
C007 C006 C00H C00M 1.5(2) . . . . ?
C007 C008 C00A C004 176.70(12) . . . . ?
C007 C008 C00A C00B -2.5(2) . . . . ?
C008 C007 C00C N002 -2.2(2) . . . . ?
C008 C007 C00C C009 175.89(12) . . . . ?
C008 C00A C00B C003 -0.3(2) . . . . ?
C009 C00P C00R C00Q -1.5(2) . . . . ?
C00A C004 C00D C00F -175.52(13) . . . . ?
C00A C004 C00L C00O 175.35(13) . . . . ?
C00B C003 C005 C00G 118.92(15) . . . . ?
C00B C003 C005 C00J -57.54(18) . . . . ?
C00B C003 C006 C007 -1.6(2) . . . . ?
C00B C003 C006 C00H 175.12(12) . . . . ?
C00C N002 C00Q C00R 0.3(2) . . . . ?
C00C C007 C008 O001 6.0(2) . . . . ?
C00C C007 C008 C00A -173.91(12) . . . . ?
C00C C009 C00M C00H -1.6(2) . . . . ?
C00C C009 C00P C00R -0.5(2) . . . . ?
C00D C004 C00A C008 -38.8(2) . . . . ?
C00D C004 C00A C00B 140.36(14) . . . . ?
C00D C004 C00L C00O -0.1(2) . . . . ?
C00D C00F C00K C00O 0.7(2) . . . . ?
C00D C00F C00K C00S -177.74(13) . . . . ?
C00E C00I C00N C00J -0.2(2) . . . . ?
C00F C00K C00O C00L -1.0(2) . . . . ?
C00G C005 C00J C00N 0.0(2) . . . . ?
C00G C00E C00I C00N 0.0(2) . . . . ?
C00G C00E C00I C00T 179.98(14) . . . . ?
C00H C006 C007 C008 -177.85(12) . . . . ?
C00H C006 C007 C00C -0.72(19) . . . . ?
C00I C00E C00G C005 0.3(2) . . . . ?
C00J C005 C00G C00E -0.2(2) . . . . ?
C00L C004 C00A C008 145.96(14) . . . . ?
C00L C004 C00A C00B -34.89(19) . . . . ?
C00L C004 C00D C00F -0.1(2) . . . . ?
C00M C009 C00C N002 -179.62(12) . . . . ?
C00M C009 C00C C007 2.4(2) . . . . ?
C00M C009 C00P C00R -178.33(14) . . . . ?
C00P C009 C00C N002 2.4(2) . . . . ?
C00P C009 C00C C007 -175.59(12) . . . . ?
C00P C009 C00M C00H 176.22(13) . . . . ?
C00Q N002 C00C C007 175.72(12) . . . . ?
C00Q N002 C00C C009 -2.3(2) . . . . ?
C00S C00K C00O C00L 177.49(14) . . . . ?
C00T C00I C00N C00J 179.76(15) . . . . ?
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
1.0000 -2.0000 0.0000 0.0164 -0.0048 0.0420
-2.0000 -1.0000 -0.0000 -0.0345 -0.0509 0.0320
-1.0000 1.0000 -1.0000 0.0288 -0.0525 -0.0416
1.0000 2.0000 2.0000 -0.0732 0.1340 -0.0051
-2.0000 1.0000 -0.0000 -0.0338 -0.0267 -0.0144
1.0000 1.0000 0.0000 0.0174 0.0315 -0.0276
1.0000 -1.0000 0.0000 0.0167 0.0073 0.0188
2.0000 2.0000 -1.0000 0.0804 0.0178 -0.0781
-1.0000 2.0000 -0.0000 -0.0164 0.0048 -0.0420
-2.0000 2.0000 1.0000 -0.0789 0.0306 -0.0147
2.0000 1.0000 0.0000 0.0345 0.0509 -0.0320
-0.0000 -1.0000 0.0000 -0.0004 -0.0121 0.0232
