#------------------------------------------------------------------------------
#$Date: 2026-02-13 03:38:26 +0100 (Fri, 13 Feb 2026) $
#$Revision: 304402 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/15/7251594.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_7251594
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         'C26.9 H14.9 F6 N O, 0.1(C)'
_chemical_formula_sum            'C27 H14.9 F6 N O'
_chemical_formula_weight         483.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                106.652(2)
_cell_angle_beta                 94.045(2)
_cell_angle_gamma                99.828(2)
_cell_formula_units_Z            6
_cell_length_a                   14.0330(3)
_cell_length_b                   14.9961(3)
_cell_length_c                   15.6184(3)
_cell_measurement_reflns_used    16980
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.7420
_cell_measurement_theta_min      1.9250
_cell_volume                     3077.75(12)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  65.00   0.50   21.43    --  -13.34  36.00 129.00  220
  2  ω     31.00  68.00   0.50   21.43    --   12.72  57.00  30.00   74
  3  ω     42.00  76.00   0.50   21.43    --   12.72 178.00 150.00   68
  4  ω     49.00  93.00   0.50   21.43    --   12.72 178.00 -60.00   88
  5  ω    -60.00  40.00   0.50   21.43    --   12.72 -57.00 -60.00  200
  6  ω    -22.00  17.00   0.50   21.43    --  -13.34 -99.00 -30.00   78
  7  ω    -23.00   7.00   0.50   21.43    --  -13.34 -99.00-150.00   60
  8  ω    -94.00  -9.00   0.50   21.43    --  -13.34 -36.00 -26.00  170
  9  ω    -21.00  32.00   0.50   21.43    --  -13.34 -99.00 120.00  106
;
_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      -0.0427394000
_diffrn_orient_matrix_UB_12      -0.0216115000
_diffrn_orient_matrix_UB_13      0.0137992000
_diffrn_orient_matrix_UB_21      -0.0123907000
_diffrn_orient_matrix_UB_22      0.0451278000
_diffrn_orient_matrix_UB_23      0.0172585000
_diffrn_orient_matrix_UB_31      -0.0263463000
_diffrn_orient_matrix_UB_32      -0.0059206000
_diffrn_orient_matrix_UB_33      -0.0423708000
_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  0.0323
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37387
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.854
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_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    1.565
_exptl_crystal_description       needle
_exptl_crystal_F_000             1475
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         12595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0667
_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)+(0.1062P)²+2.8645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9417
_reflns_number_total             12595
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra09266c2.cif
_cod_data_source_block           mm1-139_2
_cod_original_cell_volume        3077.75(11)
_cod_original_formula_sum        'C27 H14.90 F6 N O'
_cod_database_code               7251594
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C27 H15 F6 N1 O1'
_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.
;
_diffrn_oxdiff_digest_hkl
;
0183d800f0b2c02d5e4eba8ab166d8df0e82cd
;
_reflns_odcompleteness_completeness 99.96
_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 O(H) groups
2. Others
 Fixed Sof: C02I(0.9) H02I(0.9) C02Q(0.9) H02Q(0.9) C02W(0.9) H02W(0.9)
 C1(0.1) C2(0.1) C3(0.1)
3.a Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00W(H00W), C00X(H00X), C00Z(H00Z), C017(H017), C019(H019),
 C01B(H01B), C01D(H01D), C01E(H01E), C01G(H01G), C01I(H01I), C01J(H01J),
 C01L(H01L), C01Q(H01Q), C01S(H01S), C01V(H01V), C01W(H01W), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C027(H027), C028(H028),
 C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02G(H02G), C02I(H02I),
 C02K(H02K), C02L(H02L), C02M(H02M), C02O(H02O), C02Q(H02Q), C02R(H02R),
 C02S(H02S), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X)
3.b Idealised tetrahedral OH refined as rotating group:
 O00G(H00G), O00J(H00J), O00L(H00L)
;
_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 1.413
_oxdiff_exptl_absorpt_empirical_full_min 0.876
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
F001 F 0.18663(12) 0.28045(11) 0.08994(10) 0.0317(4) Uani 1 1 d . . . A 1
F002 F 0.17270(12) 0.37095(11) 0.00689(10) 0.0332(4) Uani 1 1 d . . . A 1
F003 F 0.47962(12) 0.32943(11) -0.04769(10) 0.0338(4) Uani 1 1 d . . . B 1
F004 F 0.28174(12) 0.28453(11) -0.01086(10) 0.0365(4) Uani 1 1 d . . . A 1
F005 F 0.94532(14) 1.16742(11) 0.18758(11) 0.0391(4) Uani 1 1 d . . . B 1
F006 F -0.17827(13) 0.35656(12) -0.01529(12) 0.0389(4) Uani 1 1 d . . . C 1
F007 F 1.06623(12) 1.11467(13) 0.12853(12) 0.0402(4) Uani 1 1 d . . . B 1
F008 F 0.92331(13) 1.06678(12) 0.05478(10) 0.0360(4) Uani 1 1 d . . . B 1
F009 F -0.16012(13) 0.26652(12) 0.06806(13) 0.0422(4) Uani 1 1 d . . . C 1
F00A F 0.60319(13) 0.26347(12) -0.06623(11) 0.0434(5) Uani 1 1 d . . . B 1
F00B F 0.40233(12) 1.06212(13) 0.05514(12) 0.0406(4) Uani 1 1 d . . . C 1
F00C F 0.73286(14) 1.19152(11) 0.22671(12) 0.0437(5) Uani 1 1 d . . . A 1
F00D F 0.50616(14) 0.23408(12) 0.02669(12) 0.0446(5) Uani 1 1 d . . . B 1
F00E F 0.73141(15) 1.09099(12) 0.09781(12) 0.0465(5) Uani 1 1 d . . . A 1
F00F F -0.05990(13) 0.28174(13) -0.02693(13) 0.0477(5) Uani 1 1 d . . . C 1
O00G O 0.81255(14) 0.54563(13) 0.38227(12) 0.0270(4) Uani 1 1 d . . . B 1
H00G H 0.846159 0.552579 0.431268 0.041 Uiso 1 1 calc R U . B 1
F00H F 0.26058(14) 1.09323(15) 0.07377(15) 0.0539(6) Uani 1 1 d . . . C 1
F00I F 0.59824(13) 1.12096(14) 0.14497(15) 0.0526(6) Uani 1 1 d . . . A 1
O00J O 0.53486(17) 0.56144(14) 0.41300(13) 0.0367(5) Uani 1 1 d . . . A 1
H00J H 0.566726 0.566650 0.462376 0.055 Uiso 1 1 calc R U . A 1
F00K F 0.38575(19) 1.16846(13) 0.17428(14) 0.0634(7) Uani 1 1 d . . . C 1
O00L O 0.17999(17) 0.56968(14) 0.40110(14) 0.0382(5) Uani 1 1 d . . . C 1
H00L H 0.219858 0.572779 0.445080 0.057 Uiso 1 1 calc R U . C 1
N00M N 0.94693(16) 0.61318(15) 0.51196(13) 0.0239(5) Uani 1 1 d . . . B 1
N00N N 0.66273(19) 0.63283(18) 0.54977(15) 0.0328(6) Uani 1 1 d . . . A 1
C00O C 0.92638(17) 0.85970(17) 0.25277(15) 0.0189(5) Uani 1 1 d . . . B 1
C00P C 0.83226(17) 0.70115(16) 0.24034(15) 0.0179(5) Uani 1 1 d . . . B 1
H00P H 0.801421 0.703536 0.185123 0.021 Uiso 1 1 calc R U . B 1
C00Q C 0.92471(18) 0.69356(17) 0.39964(15) 0.0190(5) Uani 1 1 d . . . B 1
C00R C 1.06240(18) 0.75696(17) 0.52347(15) 0.0214(5) Uani 1 1 d . . . B 1
C00S C 0.62744(18) 0.79911(17) 0.32669(15) 0.0190(5) Uani 1 1 d . . . A 1
C00T C 0.90429(17) 0.77781(17) 0.28926(15) 0.0186(5) Uani 1 1 d . . . B 1
C00U C 0.80183(17) 0.62002(17) 0.26713(15) 0.0184(5) Uani 1 1 d . . . B 1
C00V C 0.73053(17) 0.53816(17) 0.20398(15) 0.0181(5) Uani 1 1 d . . . B 1
C00W C 1.04007(18) 0.84292(17) 0.41523(16) 0.0223(5) Uani 1 1 d . . . B 1
H00W H 1.060682 0.896111 0.394775 0.027 Uiso 1 1 calc R U . B 1
C00X C 0.66914(17) 0.55270(17) 0.13700(16) 0.0202(5) Uani 1 1 d . . . B 1
H00X H 0.667016 0.615811 0.137447 0.024 Uiso 1 1 calc R U . B 1
N00Y N 0.3196(2) 0.63872(19) 0.52666(16) 0.0371(6) Uani 1 1 d . . . C 1
C00Z C 0.55520(18) 0.72270(17) 0.27666(15) 0.0187(5) Uani 1 1 d . . . A 1
H00Z H 0.525113 0.725162 0.221185 0.022 Uiso 1 1 calc R U . A 1
C010 C 0.95540(17) 0.77273(17) 0.36861(15) 0.0190(5) Uani 1 1 d . . . B 1
C011 C 0.61057(17) 0.38519(17) 0.07019(16) 0.0203(5) Uani 1 1 d . . . B 1
C012 C 0.97846(18) 0.68773(17) 0.48034(15) 0.0205(5) Uani 1 1 d . . . B 1
C013 C 0.26632(19) 0.79766(17) 0.29961(16) 0.0220(5) Uani 1 1 d . . . C 1
C014 C 0.67427(18) 0.79526(18) 0.40878(16) 0.0219(5) Uani 1 1 d . . . A 1
C015 C 0.52446(18) 0.64239(17) 0.30365(16) 0.0207(5) Uani 1 1 d . . . A 1
C016 C 0.65115(17) 0.88111(17) 0.29056(16) 0.0189(5) Uani 1 1 d . . . A 1
C017 C 0.18905(19) 0.72302(17) 0.25690(17) 0.0223(5) Uani 1 1 d . . . C 1
H017 H 0.153285 0.725294 0.203867 0.027 Uiso 1 1 calc R U . C 1
C018 C 0.84559(18) 0.61892(17) 0.35028(16) 0.0193(5) Uani 1 1 d . . . B 1
C019 C 0.61132(18) 0.47751(17) 0.06999(17) 0.0220(5) Uani 1 1 d . . . B 1
H019 H 0.572159 0.489299 0.023868 0.026 Uiso 1 1 calc R U . B 1
C01A C 0.28867(19) 0.87539(17) 0.25757(16) 0.0222(5) Uani 1 1 d . . . C 1
C01B C 0.66827(19) 0.36839(17) 0.13743(16) 0.0231(5) Uani 1 1 d . . . B 1
H01B H 0.666933 0.305182 0.138538 0.028 Uiso 1 1 calc R U . B 1
C01C C 0.31002(19) 0.41861(17) 0.11931(16) 0.0219(5) Uani 1 1 d . . . A 1
C01D C 0.68267(18) 0.93793(18) 0.16275(16) 0.0231(5) Uani 1 1 d . . . A 1
H01D H 0.694686 0.925526 0.101752 0.028 Uiso 1 1 calc R U . A 1
C01E C 0.75180(18) 0.87001(19) 0.46151(17) 0.0251(5) Uani 1 1 d . . . A 1
H01E H 0.773390 0.923382 0.441591 0.030 Uiso 1 1 calc R U . A 1
C01F C 0.44785(18) 0.56350(17) 0.24346(15) 0.0204(5) Uani 1 1 d . . . A 1
C01G C 0.3871(2) 0.39650(18) 0.16494(17) 0.0249(5) Uani 1 1 d . . . A 1
H01G H 0.392976 0.332112 0.153960 0.030 Uiso 1 1 calc R U . A 1
C01H C 0.3209(2) 0.79440(19) 0.37827(17) 0.0261(6) Uani 1 1 d . . . C 1
C01I C 0.36951(19) 0.58426(18) 0.19783(17) 0.0236(5) Uani 1 1 d . . . A 1
H01I H 0.362867 0.648483 0.209315 0.028 Uiso 1 1 calc R U . A 1
C01J C 0.30107(19) 0.51286(18) 0.13598(17) 0.0243(5) Uani 1 1 d . . . A 1
H01J H 0.248413 0.528272 0.105205 0.029 Uiso 1 1 calc R U . A 1
C01K C 0.64456(19) 0.71447(19) 0.43795(16) 0.0238(5) Uani 1 1 d . . . A 1
C01L C 0.66898(18) 0.86438(18) 0.20107(16) 0.0221(5) Uani 1 1 d . . . A 1
H01L H 0.671810 0.801886 0.165874 0.027 Uiso 1 1 calc R U . A 1
C01M C 0.16084(19) 0.64439(18) 0.28771(17) 0.0236(5) Uani 1 1 d . . . C 1
C01N C 0.97146(19) 1.08939(18) 0.13770(17) 0.0252(6) Uani 1 1 d . . . B 1
C01O C 0.2382(2) 0.33981(18) 0.05200(17) 0.0253(6) Uani 1 1 d . . . A 1
C01P C 0.68559(18) 1.10778(18) 0.17130(17) 0.0245(6) Uani 1 1 d . . . A 1
C01Q C 0.93318(18) 0.95362(17) 0.30653(16) 0.0221(5) Uani 1 1 d . . . B 1
H01Q H 0.927873 0.966486 0.369015 0.027 Uiso 1 1 calc R U . B 1
C01R C 0.5685(2) 0.63847(18) 0.38540(16) 0.0239(5) Uani 1 1 d . . . A 1
C01S C 0.72791(19) 0.44385(18) 0.20303(17) 0.0243(5) Uani 1 1 d . . . B 1
H01S H 0.767835 0.431494 0.248289 0.029 Uiso 1 1 calc R U . B 1
C01T C 0.95421(18) 1.00942(18) 0.17764(16) 0.0216(5) Uani 1 1 d . . . B 1
C01U C 0.67876(17) 1.02934(17) 0.21359(17) 0.0214(5) Uani 1 1 d . . . A 1
C01V C 0.94754(19) 1.02801(18) 0.26981(17) 0.0237(5) Uani 1 1 d . . . B 1
H01V H 0.952850 1.091455 0.307135 0.028 Uiso 1 1 calc R U . B 1
C01W C 0.66255(18) 1.04747(17) 0.30359(16) 0.0223(5) Uani 1 1 d . . . A 1
H01W H 0.660654 1.110193 0.338842 0.027 Uiso 1 1 calc R U . A 1
C01X C 0.55053(19) 0.30329(18) -0.00296(17) 0.0256(6) Uani 1 1 d . . . B 1
C01Y C 0.3223(2) 1.00952(17) 0.16508(17) 0.0252(6) Uani 1 1 d . . . C 1
C01Z C 0.0841(2) 0.56349(18) 0.22985(17) 0.0252(6) Uani 1 1 d . . . C 1
C020 C 0.2930(2) 0.71681(19) 0.41258(17) 0.0279(6) Uani 1 1 d . . . C 1
C021 C 0.94780(19) 0.91675(18) 0.12356(16) 0.0234(5) Uani 1 1 d . . . B 1
H021 H 0.952749 0.903995 0.061022 0.028 Uiso 1 1 calc R U . B 1
C022 C 0.0127(2) 0.57958(19) 0.1721(2) 0.0300(6) Uani 1 1 d . . . C 1
H022 H 0.008270 0.643112 0.176062 0.036 Uiso 1 1 calc R U . C 1
C023 C 0.93414(18) 0.84269(17) 0.16110(16) 0.0216(5) Uani 1 1 d . . . B 1
H023 H 0.930001 0.779440 0.123777 0.026 Uiso 1 1 calc R U . B 1
C024 C 0.64919(18) 0.97375(18) 0.34159(16) 0.0225(5) Uani 1 1 d . . . A 1
H024 H 0.638615 0.986551 0.402982 0.027 Uiso 1 1 calc R U . A 1
C025 C 1.1132(2) 0.74610(19) 0.59878(17) 0.0278(6) Uani 1 1 d . . . B 1
H025 H 1.170451 0.791239 0.628791 0.033 Uiso 1 1 calc R U . B 1
C026 C -0.04713(19) 0.41237(19) 0.10376(18) 0.0270(6) Uani 1 1 d . . . C 1
C027 C 1.0813(2) 0.6709(2) 0.62980(17) 0.0298(6) Uani 1 1 d . . . B 1
H027 H 1.115916 0.663400 0.680951 0.036 Uiso 1 1 calc R U . B 1
C028 C 0.4040(2) 0.8672(2) 0.42400(17) 0.0296(6) Uani 1 1 d . . . C 1
H028 H 0.421917 0.920936 0.403656 0.035 Uiso 1 1 calc R U . C 1
C029 C 0.2108(2) 0.64287(19) 0.36780(18) 0.0291(6) Uani 1 1 d . . . C 1
C02A C 0.4552(2) 0.46797(18) 0.22616(16) 0.0241(5) Uani 1 1 d . . . A 1
H02A H 0.507651 0.452217 0.256921 0.029 Uiso 1 1 calc R U . A 1
C02B C 0.38168(19) 0.90271(19) 0.23453(17) 0.0258(6) Uani 1 1 d . . . C 1
H02B H 0.433633 0.875029 0.250446 0.031 Uiso 1 1 calc R U . C 1
C02C C 0.0203(2) 0.39439(19) 0.16260(18) 0.0298(6) Uani 1 1 d . . . C 1
H02C H 0.021892 0.330723 0.160483 0.036 Uiso 1 1 calc R U . C 1
C02D C 0.9973(2) 0.60582(19) 0.58509(17) 0.0273(6) Uani 1 1 d . . . B 1
H02D H 0.974732 0.554171 0.607082 0.033 Uiso 1 1 calc R U . B 1
C02E C 0.7672(2) 0.7872(2) 0.57377(17) 0.0298(6) Uani 1 1 d . . . A 1
C02F C 0.6930(2) 0.7115(2) 0.52210(17) 0.0273(6) Uani 1 1 d . . . A 1
C02G C 0.0853(2) 0.46854(19) 0.22448(18) 0.0286(6) Uani 1 1 d . . . C 1
H02G H 0.131577 0.455011 0.263959 0.034 Uiso 1 1 calc R U . C 1
C02H C 0.4334(2) 0.7836(2) 0.53324(18) 0.0338(7) Uani 1 1 d . . . C 1
C02I C 1.0915(2) 0.83351(19) 0.48938(18) 0.0219(6) Uani 0.9 1 d . . P B 1
H02I H 1.148211 0.879897 0.518454 0.026 Uiso 0.9 1 calc R U P B 1
C02J C 0.3496(2) 0.7128(2) 0.49267(18) 0.0313(6) Uani 1 1 d . . . C 1
C02K C 0.39881(19) 0.96944(19) 0.18892(18) 0.0284(6) Uani 1 1 d . . . C 1
H02K H 0.462154 0.987769 0.174003 0.034 Uiso 1 1 calc R U . C 1
C02L C 0.2304(2) 0.9831(2) 0.1868(2) 0.0314(6) Uani 1 1 d . . . C 1
H02L H 0.178278 1.010233 0.170214 0.038 Uiso 1 1 calc R U . C 1
C02M C -0.0516(2) 0.5056(2) 0.1093(2) 0.0311(6) Uani 1 1 d . . . C 1
H02M H -0.098606 0.518651 0.070129 0.037 Uiso 1 1 calc R U . C 1
C02N C -0.1116(2) 0.3303(2) 0.0333(2) 0.0333(6) Uani 1 1 d . . . C 1
C02O C 0.21447(19) 0.91674(19) 0.23299(19) 0.0288(6) Uani 1 1 d . . . C 1
H02O H 0.151078 0.899173 0.248163 0.035 Uiso 1 1 calc R U . C 1
C02P C 0.3422(2) 1.0828(2) 0.1174(2) 0.0345(7) Uani 1 1 d . . . C 1
C02Q C 0.4576(2) 0.8586(2) 0.4977(2) 0.0296(7) Uani 0.9 1 d . . P C 1
H02Q H 0.513815 0.906138 0.525677 0.035 Uiso 0.9 1 calc R U P C 1
C02R C 0.4854(2) 0.7755(2) 0.6105(2) 0.0427(8) Uani 1 1 d . . . C 1
H02R H 0.542174 0.821321 0.640566 0.051 Uiso 1 1 calc R U . C 1
C02S C 0.7058(3) 0.6298(2) 0.62763(19) 0.0412(8) Uani 1 1 d . . . A 1
H02S H 0.686006 0.575088 0.646027 0.049 Uiso 1 1 calc R U . A 1
C02T C 0.8088(2) 0.7807(3) 0.65536(19) 0.0421(8) Uani 1 1 d . . . A 1
H02T H 0.858735 0.830899 0.692080 0.051 Uiso 1 1 calc R U . A 1
C02U C 0.4523(3) 0.6994(2) 0.6420(2) 0.0439(8) Uani 1 1 d . . . C 1
H02U H 0.487157 0.693060 0.693647 0.053 Uiso 1 1 calc R U . C 1
C02V C 0.3704(3) 0.6337(2) 0.5997(2) 0.0435(8) Uani 1 1 d . . . C 1
H02V H 0.348954 0.582837 0.623181 0.052 Uiso 1 1 calc R U . C 1
C02W C 0.7952(2) 0.8644(2) 0.5415(2) 0.0308(7) Uani 0.9 1 d . . P A 1
H02W H 0.846127 0.914966 0.576007 0.037 Uiso 0.9 1 calc R U P A 1
C02X C 0.7780(3) 0.7025(3) 0.6829(2) 0.0459(8) Uani 1 1 d . . . A 1
H02X H 0.805577 0.698346 0.738618 0.055 Uiso 1 1 calc R U . A 1
C1 C 0.5990(13) 0.5801(13) 0.5123(12) 0.003(3) Uiso 0.1 1 d . . P D 2
C2 C 0.8725(18) 0.5576(17) 0.4710(16) 0.020(5) Uiso 0.1 1 d . . P E 2
C3 C 0.263(2) 0.593(2) 0.4982(19) 0.028(6) Uiso 0.1 1 d . . P F 2
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'
F F 0.0171 0.0103 '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
0 2 -1 0.0357
0 -2 1 0.0322
-1 0 0 0.4432
1 0 0 0.3883
0 0 -1 0.0362
0 0 1 0.0446
-2 1 1 0.3939
0 1 0 0.0434
0 -1 0 0.0285
-1 -2 -2 0.1544
0 -1 -1 0.0309
0 1 -1 0.0320
0 -1 1 0.0347
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
C018 O00G H00G 109.5 . . ?
C01R O00J H00J 109.5 . . ?
C029 O00L H00L 109.5 . . ?
C02D N00M C012 119.1(2) . . ?
C02S N00N C02F 118.3(3) . . ?
C01Q C00O C00T 122.0(2) . . ?
C023 C00O C00T 119.5(2) . . ?
C023 C00O C01Q 118.4(2) . . ?
C00T C00P H00P 117.9 . . ?
C00T C00P C00U 124.2(2) . . ?
C00U C00P H00P 117.9 . . ?
C010 C00Q C012 118.6(2) . . ?
C010 C00Q C018 120.7(2) . . ?
C018 C00Q C012 120.6(2) . . ?
C025 C00R C012 117.8(2) . . ?
C025 C00R C02I 122.9(2) . . ?
C02I C00R C012 119.3(2) . . ?
C00Z C00S C014 118.7(2) . . ?
C00Z C00S C016 117.6(2) . . ?
C014 C00S C016 123.7(2) . . ?
C00P C00T C00O 117.7(2) . . ?
C00P C00T C010 118.6(2) . . ?
C010 C00T C00O 123.7(2) . . ?
C00P C00U C00V 118.9(2) . . ?
C018 C00U C00P 117.3(2) . . ?
C018 C00U C00V 123.7(2) . . ?
C00X C00V C00U 120.0(2) . . ?
C00X C00V C01S 117.1(2) . . ?
C01S C00V C00U 122.6(2) . . ?
C010 C00W H00W 119.8 . . ?
C02I C00W H00W 119.8 . . ?
C02I C00W C010 120.3(2) . . ?
C00V C00X H00X 119.2 . . ?
C019 C00X C00V 121.7(2) . . ?
C019 C00X H00X 119.2 . . ?
C02V N00Y C02J 119.4(3) . . ?
C00S C00Z H00Z 118.3 . . ?
C00S C00Z C015 123.5(2) . . ?
C015 C00Z H00Z 118.3 . . ?
C00Q C010 C00W 119.6(2) . . ?
C00T C010 C00Q 118.8(2) . . ?
C00T C010 C00W 121.5(2) . . ?
C019 C011 C01B 119.7(2) . . ?
C019 C011 C01X 120.6(2) . . ?
C01B C011 C01X 119.6(2) . . ?
N00M C012 C00Q 118.6(2) . . ?
N00M C012 C00R 121.2(2) . . ?
C00R C012 C00Q 120.2(2) . . ?
C017 C013 C01A 117.4(2) . . ?
C017 C013 C01H 118.6(2) . . ?
C01H C013 C01A 124.0(2) . . ?
C00S C014 C01E 121.3(2) . . ?
C00S C014 C01K 119.1(2) . . ?
C01K C014 C01E 119.6(2) . . ?
C00Z C015 C01F 118.9(2) . . ?
C00Z C015 C01R 118.5(2) . . ?
C01R C015 C01F 122.7(2) . . ?
C01L C016 C00S 119.3(2) . . ?
C024 C016 C00S 121.9(2) . . ?
C024 C016 C01L 118.6(2) . . ?
C013 C017 H017 118.2 . . ?
C013 C017 C01M 123.7(2) . . ?
C01M C017 H017 118.2 . . ?
O00G C018 C00Q 120.8(2) . . ?
O00G C018 C00U 119.2(2) . . ?
C00U C018 C00Q 120.0(2) . . ?
C00X C019 H019 120.0 . . ?
C011 C019 C00X 120.0(2) . . ?
C011 C019 H019 120.0 . . ?
C02B C01A C013 121.9(2) . . ?
C02O C01A C013 119.8(2) . . ?
C02O C01A C02B 118.1(2) . . ?
C011 C01B H01B 120.0 . . ?
C01S C01B C011 120.0(2) . . ?
C01S C01B H01B 120.0 . . ?
C01G C01C C01O 119.1(2) . . ?
C01J C01C C01G 119.9(2) . . ?
C01J C01C C01O 121.1(2) . . ?
C01L C01D H01D 120.0 . . ?
C01U C01D H01D 120.0 . . ?
C01U C01D C01L 120.0(2) . . ?
C014 C01E H01E 120.1 . . ?
C02W C01E C014 119.8(3) . . ?
C02W C01E H01E 120.1 . . ?
C01I C01F C015 119.8(2) . . ?
C01I C01F C02A 118.2(2) . . ?
C02A C01F C015 121.9(2) . . ?
C01C C01G H01G 119.9 . . ?
C02A C01G C01C 120.2(2) . . ?
C02A C01G H01G 119.9 . . ?
C013 C01H C020 119.2(2) . . ?
C013 C01H C028 121.7(2) . . ?
C020 C01H C028 119.1(2) . . ?
C01F C01I H01I 119.4 . . ?
C01J C01I C01F 121.3(2) . . ?
C01J C01I H01I 119.4 . . ?
C01C C01J H01J 120.2 . . ?
C01I C01J C01C 119.7(2) . . ?
C01I C01J H01J 120.2 . . ?
C014 C01K C01R 120.3(2) . . ?
C014 C01K C02F 118.5(2) . . ?
C01R C01K C02F 121.2(2) . . ?
C016 C01L H01L 119.5 . . ?
C01D C01L C016 120.9(2) . . ?
C01D C01L H01L 119.5 . . ?
C017 C01M C01Z 118.3(2) . . ?
C029 C01M C017 118.2(2) . . ?
C029 C01M C01Z 123.3(2) . . ?
F005 C01N F007 106.5(2) . . ?
F005 C01N F008 107.3(2) . . ?
F005 C01N C01T 112.7(2) . . ?
F007 C01N C01T 112.0(2) . . ?
F008 C01N F007 105.4(2) . . ?
F008 C01N C01T 112.5(2) . . ?
F001 C01O F004 105.4(2) . . ?
F001 C01O C01C 112.7(2) . . ?
F002 C01O F001 106.3(2) . . ?
F002 C01O F004 106.2(2) . . ?
F002 C01O C01C 113.2(2) . . ?
F004 C01O C01C 112.4(2) . . ?
F00C C01P F00E 106.4(2) . . ?
F00C C01P C01U 113.2(2) . . ?
F00E C01P C01U 112.8(2) . . ?
F00I C01P F00C 106.0(2) . . ?
F00I C01P F00E 105.8(2) . . ?
F00I C01P C01U 112.1(2) . . ?
C00O C01Q H01Q 119.5 . . ?
C01V C01Q C00O 120.9(2) . . ?
C01V C01Q H01Q 119.5 . . ?
O00J C01R C015 117.9(2) . . ?
O00J C01R C01K 122.2(2) . . ?
C015 C01R C01K 119.9(2) . . ?
C00V C01S H01S 119.3 . . ?
C01B C01S C00V 121.4(2) . . ?
C01B C01S H01S 119.3 . . ?
C01V C01T C01N 120.2(2) . . ?
C021 C01T C01N 119.9(2) . . ?
C021 C01T C01V 119.9(2) . . ?
C01D C01U C01P 120.5(2) . . ?
C01D C01U C01W 119.8(2) . . ?
C01W C01U C01P 119.6(2) . . ?
C01Q C01V C01T 119.8(2) . . ?
C01Q C01V H01V 120.1 . . ?
C01T C01V H01V 120.1 . . ?
C01U C01W H01W 120.0 . . ?
C024 C01W C01U 120.0(2) . . ?
C024 C01W H01W 120.0 . . ?
F003 C01X C011 112.2(2) . . ?
F00A C01X F003 105.1(2) . . ?
F00A C01X C011 112.5(2) . . ?
F00D C01X F003 106.2(2) . . ?
F00D C01X F00A 106.7(2) . . ?
F00D C01X C011 113.4(2) . . ?
C02K C01Y C02P 118.9(2) . . ?
C02L C01Y C02K 120.3(2) . . ?
C02L C01Y C02P 120.7(3) . . ?
C022 C01Z C01M 120.3(2) . . ?
C022 C01Z C02G 117.1(3) . . ?
C02G C01Z C01M 122.3(3) . . ?
C01H C020 C029 120.2(2) . . ?
C01H C020 C02J 119.3(3) . . ?
C029 C020 C02J 120.5(2) . . ?
C01T C021 H021 120.1 . . ?
C01T C021 C023 119.8(2) . . ?
C023 C021 H021 120.1 . . ?
C01Z C022 H022 119.0 . . ?
C02M C022 C01Z 121.9(2) . . ?
C02M C022 H022 119.0 . . ?
C00O C023 H023 119.5 . . ?
C021 C023 C00O 121.1(2) . . ?
C021 C023 H023 119.5 . . ?
C016 C024 H024 119.6 . . ?
C01W C024 C016 120.7(2) . . ?
C01W C024 H024 119.6 . . ?
C00R C025 H025 119.7 . . ?
C027 C025 C00R 120.6(2) . . ?
C027 C025 H025 119.7 . . ?
C02C C026 C02M 119.6(3) . . ?
C02C C026 C02N 119.0(2) . . ?
C02M C026 C02N 121.4(3) . . ?
C025 C027 H027 120.6 . . ?
C025 C027 C02D 118.8(2) . . ?
C02D C027 H027 120.6 . . ?
C01H C028 H028 120.2 . . ?
C02Q C028 C01H 119.5(3) . . ?
C02Q C028 H028 120.2 . . ?
O00L C029 C01M 118.5(3) . . ?
O00L C029 C020 121.5(2) . . ?
C01M C029 C020 120.0(2) . . ?
C01F C02A H02A 119.6 . . ?
C01G C02A C01F 120.8(2) . . ?
C01G C02A H02A 119.6 . . ?
C01A C02B H02B 119.5 . . ?
C02K C02B C01A 120.9(3) . . ?
C02K C02B H02B 119.5 . . ?
C026 C02C H02C 119.8 . . ?
C02G C02C C026 120.5(2) . . ?
C02G C02C H02C 119.8 . . ?
N00M C02D C027 122.5(2) . . ?
N00M C02D H02D 118.8 . . ?
C027 C02D H02D 118.8 . . ?
C02T C02E C02F 117.6(3) . . ?
C02W C02E C02F 118.7(2) . . ?
C02W C02E C02T 123.7(3) . . ?
N00N C02F C01K 117.8(2) . . ?
N00N C02F C02E 121.5(2) . . ?
C02E C02F C01K 120.7(2) . . ?
C01Z C02G H02G 119.5 . . ?
C02C C02G C01Z 121.1(3) . . ?
C02C C02G H02G 119.5 . . ?
C02Q C02H C02J 118.9(3) . . ?
C02Q C02H C02R 124.0(3) . . ?
C02R C02H C02J 117.1(3) . . ?
C00R C02I H02I 119.1 . . ?
C00W C02I C00R 121.9(2) . . ?
C00W C02I H02I 119.1 . . ?
N00Y C02J C020 118.5(3) . . ?
N00Y C02J C02H 121.7(3) . . ?
C02H C02J C020 119.8(3) . . ?
C01Y C02K H02K 120.3 . . ?
C02B C02K C01Y 119.5(2) . . ?
C02B C02K H02K 120.3 . . ?
C01Y C02L H02L 120.2 . . ?
C01Y C02L C02O 119.6(3) . . ?
C02O C02L H02L 120.2 . . ?
C022 C02M C026 119.7(3) . . ?
C022 C02M H02M 120.1 . . ?
C026 C02M H02M 120.1 . . ?
F006 C02N F00F 105.7(2) . . ?
F006 C02N C026 113.3(2) . . ?
F009 C02N F006 107.0(2) . . ?
F009 C02N F00F 105.7(2) . . ?
F009 C02N C026 112.7(2) . . ?
F00F C02N C026 111.8(2) . . ?
C01A C02O C02L 121.6(2) . . ?
C01A C02O H02O 119.2 . . ?
C02L C02O H02O 119.2 . . ?
F00B C02P F00H 105.8(2) . . ?
F00B C02P F00K 105.3(2) . . ?
F00B C02P C01Y 112.9(2) . . ?
F00H C02P C01Y 112.4(2) . . ?
F00K C02P F00H 107.9(3) . . ?
F00K C02P C01Y 112.0(2) . . ?
C028 C02Q C02H 123.3(3) . . ?
C028 C02Q H02Q 118.4 . . ?
C02H C02Q H02Q 118.4 . . ?
C02H C02R H02R 120.5 . . ?
C02U C02R C02H 119.0(3) . . ?
C02U C02R H02R 120.5 . . ?
N00N C02S H02S 118.3 . . ?
N00N C02S C02X 123.3(3) . . ?
C02X C02S H02S 118.3 . . ?
C02E C02T H02T 119.7 . . ?
C02X C02T C02E 120.6(3) . . ?
C02X C02T H02T 119.7 . . ?
C02R C02U H02U 119.6 . . ?
C02V C02U C02R 120.9(3) . . ?
C02V C02U H02U 119.6 . . ?
N00Y C02V C02U 121.9(3) . . ?
N00Y C02V H02V 119.0 . . ?
C02U C02V H02V 119.0 . . ?
C01E C02W C02E 122.6(3) . . ?
C01E C02W H02W 118.7 . . ?
C02E C02W H02W 118.7 . . ?
C02S C02X H02X 120.7 . . ?
C02T C02X C02S 118.5(3) . . ?
C02T C02X H02X 120.7 . . ?
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
F001 C01O 1.345(3) . ?
F002 C01O 1.343(3) . ?
F003 C01X 1.351(3) . ?
F004 C01O 1.347(3) . ?
F005 C01N 1.332(3) . ?
F006 C02N 1.343(4) . ?
F007 C01N 1.349(3) . ?
F008 C01N 1.340(3) . ?
F009 C02N 1.342(3) . ?
F00A C01X 1.340(3) . ?
F00B C02P 1.336(4) . ?
F00C C01P 1.333(3) . ?
F00D C01X 1.332(3) . ?
F00E C01P 1.337(3) . ?
F00F C02N 1.351(3) . ?
O00G H00G 0.8400 . ?
O00G C018 1.359(3) . ?
F00H C02P 1.347(4) . ?
F00I C01P 1.330(3) . ?
O00J H00J 0.8400 . ?
O00J C01R 1.368(3) . ?
F00K C02P 1.346(3) . ?
O00L H00L 0.8400 . ?
O00L C029 1.364(3) . ?
N00M C012 1.367(3) . ?
N00M C02D 1.342(3) . ?
N00N C02F 1.381(4) . ?
N00N C02S 1.335(4) . ?
C00O C00T 1.492(3) . ?
C00O C01Q 1.401(3) . ?
C00O C023 1.396(3) . ?
C00P H00P 0.9500 . ?
C00P C00T 1.385(3) . ?
C00P C00U 1.406(3) . ?
C00Q C010 1.419(3) . ?
C00Q C012 1.455(3) . ?
C00Q C018 1.428(3) . ?
C00R C012 1.410(3) . ?
C00R C025 1.396(3) . ?
C00R C02I 1.410(4) . ?
C00S C00Z 1.389(3) . ?
C00S C014 1.420(3) . ?
C00S C016 1.492(3) . ?
C00T C010 1.415(3) . ?
C00U C00V 1.493(3) . ?
C00U C018 1.403(3) . ?
C00V C00X 1.397(3) . ?
C00V C01S 1.404(3) . ?
C00W H00W 0.9500 . ?
C00W C010 1.436(3) . ?
C00W C02I 1.376(4) . ?
C00X H00X 0.9500 . ?
C00X C019 1.384(3) . ?
N00Y C02J 1.379(4) . ?
N00Y C02V 1.330(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.398(3) . ?
C011 C019 1.384(3) . ?
C011 C01B 1.387(3) . ?
C011 C01X 1.493(3) . ?
C013 C017 1.389(4) . ?
C013 C01A 1.494(3) . ?
C013 C01H 1.419(4) . ?
C014 C01E 1.431(4) . ?
C014 C01K 1.421(3) . ?
C015 C01F 1.492(3) . ?
C015 C01R 1.400(3) . ?
C016 C01L 1.396(3) . ?
C016 C024 1.395(3) . ?
C017 H017 0.9500 . ?
C017 C01M 1.404(3) . ?
C019 H019 0.9500 . ?
C01A C02B 1.403(4) . ?
C01A C02O 1.384(4) . ?
C01B H01B 0.9500 . ?
C01B C01S 1.386(3) . ?
C01C C01G 1.392(4) . ?
C01C C01J 1.391(4) . ?
C01C C01O 1.500(3) . ?
C01D H01D 0.9500 . ?
C01D C01L 1.391(3) . ?
C01D C01U 1.386(4) . ?
C01E H01E 0.9500 . ?
C01E C02W 1.383(4) . ?
C01F C01I 1.395(4) . ?
C01F C02A 1.403(3) . ?
C01G H01G 0.9500 . ?
C01G C02A 1.382(4) . ?
C01H C020 1.423(4) . ?
C01H C028 1.436(4) . ?
C01I H01I 0.9500 . ?
C01I C01J 1.388(4) . ?
C01J H01J 0.9500 . ?
C01K C01R 1.427(4) . ?
C01K C02F 1.452(3) . ?
C01L H01L 0.9500 . ?
C01M C01Z 1.495(4) . ?
C01M C029 1.398(4) . ?
C01N C01T 1.496(3) . ?
C01P C01U 1.498(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C01V 1.386(3) . ?
C01S H01S 0.9500 . ?
C01T C01V 1.399(3) . ?
C01T C021 1.388(4) . ?
C01U C01W 1.396(3) . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01W C024 1.389(3) . ?
C01Y C02K 1.394(4) . ?
C01Y C02L 1.379(4) . ?
C01Y C02P 1.495(4) . ?
C01Z C022 1.398(4) . ?
C01Z C02G 1.405(4) . ?
C020 C029 1.433(4) . ?
C020 C02J 1.456(4) . ?
C021 H021 0.9500 . ?
C021 C023 1.389(3) . ?
C022 H022 0.9500 . ?
C022 C02M 1.384(4) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C027 1.371(4) . ?
C026 C02C 1.385(4) . ?
C026 C02M 1.389(4) . ?
C026 C02N 1.499(4) . ?
C027 H027 0.9500 . ?
C027 C02D 1.388(4) . ?
C028 H028 0.9500 . ?
C028 C02Q 1.381(4) . ?
C02A H02A 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02K 1.385(4) . ?
C02C H02C 0.9500 . ?
C02C C02G 1.385(4) . ?
C02D H02D 0.9500 . ?
C02E C02F 1.406(4) . ?
C02E C02T 1.399(4) . ?
C02E C02W 1.398(4) . ?
C02G H02G 0.9500 . ?
C02H C02J 1.413(4) . ?
C02H C02Q 1.392(4) . ?
C02H C02R 1.413(4) . ?
C02I H02I 0.9500 . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C02O 1.385(4) . ?
C02M H02M 0.9500 . ?
C02O H02O 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02U 1.390(5) . ?
C02S H02S 0.9500 . ?
C02S C02X 1.385(5) . ?
C02T H02T 0.9500 . ?
C02T C02X 1.375(5) . ?
C02U H02U 0.9500 . ?
C02U C02V 1.365(5) . ?
C02V H02V 0.9500 . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
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
F005 C01N C01T C01V -22.2(3) . . . . ?
F005 C01N C01T C021 159.8(2) . . . . ?
F007 C01N C01T C01V 97.9(3) . . . . ?
F007 C01N C01T C021 -80.1(3) . . . . ?
F008 C01N C01T C01V -143.6(2) . . . . ?
F008 C01N C01T C021 38.4(3) . . . . ?
F00C C01P C01U C01D -145.1(2) . . . . ?
F00C C01P C01U C01W 38.7(3) . . . . ?
F00E C01P C01U C01D -24.3(3) . . . . ?
F00E C01P C01U C01W 159.5(2) . . . . ?
F00I C01P C01U C01D 95.1(3) . . . . ?
F00I C01P C01U C01W -81.1(3) . . . . ?
N00N C02S C02X C02T -1.7(5) . . . . ?
C00O C00T C010 C00Q 176.7(2) . . . . ?
C00O C00T C010 C00W -6.6(4) . . . . ?
C00O C01Q C01V C01T 0.8(4) . . . . ?
C00P C00T C010 C00Q -6.0(3) . . . . ?
C00P C00T C010 C00W 170.7(2) . . . . ?
C00P C00U C00V C00X -23.2(3) . . . . ?
C00P C00U C00V C01S 150.7(2) . . . . ?
C00P C00U C018 O00G 174.5(2) . . . . ?
C00P C00U C018 C00Q -6.4(3) . . . . ?
C00R C025 C027 C02D -0.1(4) . . . . ?
C00S C00Z C015 C01F -178.6(2) . . . . ?
C00S C00Z C015 C01R 0.1(4) . . . . ?
C00S C014 C01E C02W 179.4(3) . . . . ?
C00S C014 C01K C01R -0.1(4) . . . . ?
C00S C014 C01K C02F -179.9(2) . . . . ?
C00S C016 C01L C01D 174.2(2) . . . . ?
C00S C016 C024 C01W -173.9(2) . . . . ?
C00T C00O C01Q C01V -175.8(2) . . . . ?
C00T C00O C023 C021 175.4(2) . . . . ?
C00T C00P C00U C00V -173.9(2) . . . . ?
C00T C00P C00U C018 2.2(4) . . . . ?
C00U C00P C00T C00O -178.4(2) . . . . ?
C00U C00P C00T C010 4.1(4) . . . . ?
C00U C00V C00X C019 171.4(2) . . . . ?
C00U C00V C01S C01B -172.9(2) . . . . ?
C00V C00U C018 O00G -9.6(4) . . . . ?
C00V C00U C018 C00Q 169.5(2) . . . . ?
C00V C00X C019 C011 2.5(4) . . . . ?
C00X C00V C01S C01B 1.2(4) . . . . ?
C00Z C00S C014 C01E 177.5(2) . . . . ?
C00Z C00S C014 C01K -1.2(3) . . . . ?
C00Z C00S C016 C01L -49.7(3) . . . . ?
C00Z C00S C016 C024 125.6(3) . . . . ?
C00Z C015 C01F C01I -39.5(3) . . . . ?
C00Z C015 C01F C02A 136.1(2) . . . . ?
C00Z C015 C01R O00J 177.2(2) . . . . ?
C00Z C015 C01R C01K -1.4(4) . . . . ?
C010 C00Q C012 N00M 177.8(2) . . . . ?
C010 C00Q C012 C00R -3.4(3) . . . . ?
C010 C00Q C018 O00G -176.4(2) . . . . ?
C010 C00Q C018 C00U 4.5(4) . . . . ?
C010 C00W C02I C00R -1.5(4) . . . . ?
C011 C01B C01S C00V 0.9(4) . . . . ?
C012 N00M C02D C027 -0.6(4) . . . . ?
C012 C00Q C010 C00T 178.9(2) . . . . ?
C012 C00Q C010 C00W 2.2(3) . . . . ?
C012 C00Q C018 O00G 6.6(4) . . . . ?
C012 C00Q C018 C00U -172.5(2) . . . . ?
C012 C00R C025 C027 -0.7(4) . . . . ?
C012 C00R C02I C00W 0.2(4) . . . . ?
C013 C017 C01M C01Z -172.9(2) . . . . ?
C013 C017 C01M C029 2.6(4) . . . . ?
C013 C01A C02B C02K 174.6(2) . . . . ?
C013 C01A C02O C02L -174.3(2) . . . . ?
C013 C01H C020 C029 0.2(4) . . . . ?
C013 C01H C020 C02J 179.3(2) . . . . ?
C013 C01H C028 C02Q -176.9(2) . . . . ?
C014 C00S C00Z C015 1.3(4) . . . . ?
C014 C00S C016 C01L 130.4(3) . . . . ?
C014 C00S C016 C024 -54.3(3) . . . . ?
C014 C01E C02W C02E 0.7(4) . . . . ?
C014 C01K C01R O00J -177.1(2) . . . . ?
C014 C01K C01R C015 1.5(4) . . . . ?
C014 C01K C02F N00N 179.6(2) . . . . ?
C014 C01K C02F C02E 0.3(4) . . . . ?
C015 C01F C01I C01J 174.9(2) . . . . ?
C015 C01F C02A C01G -175.1(2) . . . . ?
C016 C00S C00Z C015 -178.6(2) . . . . ?
C016 C00S C014 C01E -2.6(4) . . . . ?
C016 C00S C014 C01K 178.7(2) . . . . ?
C017 C013 C01A C02B -124.8(3) . . . . ?
C017 C013 C01A C02O 49.4(3) . . . . ?
C017 C013 C01H C020 -2.1(4) . . . . ?
C017 C013 C01H C028 177.6(2) . . . . ?
C017 C01M C01Z C022 -28.9(4) . . . . ?
C017 C01M C01Z C02G 145.1(3) . . . . ?
C017 C01M C029 O00L 176.0(2) . . . . ?
C017 C01M C029 C020 -4.5(4) . . . . ?
C018 C00Q C010 C00T 1.9(3) . . . . ?
C018 C00Q C010 C00W -174.9(2) . . . . ?
C018 C00Q C012 N00M -5.1(4) . . . . ?
C018 C00Q C012 C00R 173.6(2) . . . . ?
C018 C00U C00V C00X 161.0(2) . . . . ?
C018 C00U C00V C01S -25.1(4) . . . . ?
C019 C011 C01B C01S -1.3(4) . . . . ?
C019 C011 C01X F003 -19.1(3) . . . . ?
C019 C011 C01X F00A 99.2(3) . . . . ?
C019 C011 C01X F00D -139.6(3) . . . . ?
C01A C013 C017 C01M 178.8(2) . . . . ?
C01A C013 C01H C020 180.0(2) . . . . ?
C01A C013 C01H C028 -0.3(4) . . . . ?
C01A C02B C02K C01Y -0.4(4) . . . . ?
C01B C011 C019 C00X -0.3(4) . . . . ?
C01B C011 C01X F003 162.8(2) . . . . ?
C01B C011 C01X F00A -78.9(3) . . . . ?
C01B C011 C01X F00D 42.3(3) . . . . ?
C01C C01G C02A C01F 0.1(4) . . . . ?
C01D C01U C01W C024 -0.8(4) . . . . ?
C01E C014 C01K C01R -178.9(2) . . . . ?
C01E C014 C01K C02F 1.3(4) . . . . ?
C01F C015 C01R O00J -4.3(4) . . . . ?
C01F C015 C01R C01K 177.1(2) . . . . ?
C01F C01I C01J C01C 0.4(4) . . . . ?
C01G C01C C01J C01I 0.3(4) . . . . ?
C01G C01C C01O F001 65.0(3) . . . . ?
C01G C01C C01O F002 -174.3(2) . . . . ?
C01G C01C C01O F004 -54.0(3) . . . . ?
C01H C013 C017 C01M 0.7(4) . . . . ?
C01H C013 C01A C02B 53.2(4) . . . . ?
C01H C013 C01A C02O -132.6(3) . . . . ?
C01H C020 C029 O00L -177.3(2) . . . . ?
C01H C020 C029 C01M 3.2(4) . . . . ?
C01H C020 C02J N00Y 177.9(2) . . . . ?
C01H C020 C02J C02H -2.5(4) . . . . ?
C01H C028 C02Q C02H -2.5(4) . . . . ?
C01I C01F C02A C01G 0.6(4) . . . . ?
C01J C01C C01G C02A -0.5(4) . . . . ?
C01J C01C C01O F001 -115.6(3) . . . . ?
C01J C01C C01O F002 5.1(3) . . . . ?
C01J C01C C01O F004 125.5(3) . . . . ?
C01K C014 C01E C02W -1.9(4) . . . . ?
C01L C016 C024 C01W 1.4(4) . . . . ?
C01L C01D C01U C01P -175.2(2) . . . . ?
C01L C01D C01U C01W 1.0(4) . . . . ?
C01M C01Z C022 C02M 171.5(2) . . . . ?
C01M C01Z C02G C02C -172.3(2) . . . . ?
C01N C01T C01V C01Q -178.9(2) . . . . ?
C01N C01T C021 C023 178.4(2) . . . . ?
C01O C01C C01G C02A 178.9(2) . . . . ?
C01O C01C C01J C01I -179.1(2) . . . . ?
C01P C01U C01W C024 175.4(2) . . . . ?
C01Q C00O C00T C00P 131.6(3) . . . . ?
C01Q C00O C00T C010 -51.1(4) . . . . ?
C01Q C00O C023 C021 -0.3(4) . . . . ?
C01R C015 C01F C01I 142.0(3) . . . . ?
C01R C015 C01F C02A -42.4(3) . . . . ?
C01R C01K C02F N00N -0.2(4) . . . . ?
C01R C01K C02F C02E -179.4(2) . . . . ?
C01S C00V C00X C019 -2.9(4) . . . . ?
C01T C021 C023 C00O 0.2(4) . . . . ?
C01U C01D C01L C016 0.1(4) . . . . ?
C01U C01W C024 C016 -0.4(4) . . . . ?
C01V C01T C021 C023 0.4(4) . . . . ?
C01X C011 C019 C00X -178.4(2) . . . . ?
C01X C011 C01B C01S 176.8(2) . . . . ?
C01Y C02L C02O C01A -0.5(4) . . . . ?
C01Z C01M C029 O00L -8.7(4) . . . . ?
C01Z C01M C029 C020 170.8(2) . . . . ?
C01Z C022 C02M C026 1.2(4) . . . . ?
C020 C01H C028 C02Q 2.8(4) . . . . ?
C021 C01T C01V C01Q -0.9(4) . . . . ?
C022 C01Z C02G C02C 1.9(4) . . . . ?
C023 C00O C00T C00P -44.0(3) . . . . ?
C023 C00O C00T C010 133.4(3) . . . . ?
C023 C00O C01Q C01V -0.2(4) . . . . ?
C024 C016 C01L C01D -1.2(4) . . . . ?
C025 C00R C012 N00M 1.0(4) . . . . ?
C025 C00R C012 C00Q -177.7(2) . . . . ?
C025 C00R C02I C00W -179.8(3) . . . . ?
C025 C027 C02D N00M 0.8(4) . . . . ?
C026 C02C C02G C01Z 0.6(4) . . . . ?
C028 C01H C020 C029 -179.5(2) . . . . ?
C028 C01H C020 C02J -0.4(4) . . . . ?
C029 C01M C01Z C022 155.8(3) . . . . ?
C029 C01M C01Z C02G -30.2(4) . . . . ?
C029 C020 C02J N00Y -3.0(4) . . . . ?
C029 C020 C02J C02H 176.6(2) . . . . ?
C02A C01F C01I C01J -0.9(4) . . . . ?
C02B C01A C02O C02L 0.1(4) . . . . ?
C02C C026 C02M C022 1.5(4) . . . . ?
C02C C026 C02N F006 175.6(2) . . . . ?
C02C C026 C02N F009 53.8(3) . . . . ?
C02C C026 C02N F00F -65.1(3) . . . . ?
C02D N00M C012 C00Q 178.4(2) . . . . ?
C02D N00M C012 C00R -0.4(4) . . . . ?
C02E C02T C02X C02S 0.8(5) . . . . ?
C02F N00N C02S C02X 1.3(4) . . . . ?
C02F C01K C01R O00J 2.7(4) . . . . ?
C02F C01K C01R C015 -178.8(2) . . . . ?
C02F C02E C02T C02X 0.5(5) . . . . ?
C02F C02E C02W C01E 1.0(5) . . . . ?
C02G C01Z C022 C02M -2.8(4) . . . . ?
C02H C02R C02U C02V -0.6(5) . . . . ?
C02I C00R C012 N00M -179.0(2) . . . . ?
C02I C00R C012 C00Q 2.2(4) . . . . ?
C02I C00R C025 C027 179.3(3) . . . . ?
C02I C00W C010 C00Q 0.2(4) . . . . ?
C02I C00W C010 C00T -176.4(2) . . . . ?
C02J N00Y C02V C02U -0.6(5) . . . . ?
C02J C020 C029 O00L 3.6(4) . . . . ?
C02J C020 C029 C01M -175.9(2) . . . . ?
C02J C02H C02Q C028 -0.5(4) . . . . ?
C02J C02H C02R C02U 0.2(4) . . . . ?
C02K C01Y C02L C02O 0.3(4) . . . . ?
C02K C01Y C02P F00B 40.6(3) . . . . ?
C02K C01Y C02P F00H 160.2(3) . . . . ?
C02K C01Y C02P F00K -78.1(3) . . . . ?
C02L C01Y C02K C02B 0.1(4) . . . . ?
C02L C01Y C02P F00B -140.7(3) . . . . ?
C02L C01Y C02P F00H -21.0(4) . . . . ?
C02L C01Y C02P F00K 100.7(3) . . . . ?
C02M C026 C02C C02G -2.3(4) . . . . ?
C02M C026 C02N F006 -6.5(4) . . . . ?
C02M C026 C02N F009 -128.3(3) . . . . ?
C02M C026 C02N F00F 112.9(3) . . . . ?
C02N C026 C02C C02G 175.6(2) . . . . ?
C02N C026 C02M C022 -176.5(2) . . . . ?
C02O C01A C02B C02K 0.3(4) . . . . ?
C02P C01Y C02K C02B 178.9(2) . . . . ?
C02P C01Y C02L C02O -178.4(3) . . . . ?
C02Q C02H C02J N00Y -177.5(3) . . . . ?
C02Q C02H C02J C020 2.9(4) . . . . ?
C02Q C02H C02R C02U 177.5(3) . . . . ?
C02R C02H C02J N00Y -0.1(4) . . . . ?
C02R C02H C02J C020 -179.7(2) . . . . ?
C02R C02H C02Q C028 -177.6(3) . . . . ?
C02R C02U C02V N00Y 0.8(5) . . . . ?
C02S N00N C02F C01K -179.2(2) . . . . ?
C02S N00N C02F C02E 0.0(4) . . . . ?
C02T C02E C02F N00N -0.9(4) . . . . ?
C02T C02E C02F C01K 178.3(3) . . . . ?
C02T C02E C02W C01E -178.7(3) . . . . ?
C02V N00Y C02J C020 179.9(3) . . . . ?
C02V N00Y C02J C02H 0.3(4) . . . . ?
C02W C02E C02F N00N 179.3(3) . . . . ?
C02W C02E C02F C01K -1.5(4) . . . . ?
C02W C02E C02T C02X -179.7(3) . . . . ?
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
-0.0021 2.0006 -1.0002 -0.0569 0.0730 0.0306
0.0021 -2.0006 1.0002 0.0569 -0.0730 -0.0306
-0.9997 -0.0001 0.0001 0.0427 0.0124 0.0263
0.9997 0.0001 -0.0001 -0.0427 -0.0124 -0.0263
-0.0001 -0.0004 -1.0000 -0.0138 -0.0173 0.0424
0.0001 0.0004 1.0000 0.0138 0.0173 -0.0424
-2.0002 1.0006 1.0000 0.0777 0.0872 0.0044
-0.0010 1.0005 -0.0001 -0.0216 0.0452 -0.0059
0.0010 -1.0005 0.0001 0.0216 -0.0452 0.0059
-0.9980 -2.0019 -1.9996 0.0583 -0.1125 0.1229
0.0008 -1.0009 -0.9998 0.0078 -0.0624 0.0483
-0.0011 1.0001 -1.0001 -0.0354 0.0279 0.0365
0.0011 -1.0001 1.0001 0.0354 -0.0279 -0.0365
