#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:05:33 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059494.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_7059494
loop_
_publ_author_name
'Morita, Masato'
'Yamada, Shigeyuki'
'Konno, Tsutomu'
_publ_section_title
;
 Fluorine-induced emission enhancement of tolanes via formation of tight
 molecular aggregates
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6704
_journal_page_last               6708
_journal_paper_doi               10.1039/D0NJ01268H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C16 H7 F4 N O'
_chemical_formula_sum            'C16 H7 F4 N O'
_chemical_formula_weight         305.23
_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             2020-01-29
_audit_creation_method
;
Olex2 1.3
(compiled 2019.11.21 svn.r41b79517 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.911(2)
_cell_angle_beta                 90.746(3)
_cell_angle_gamma                98.579(3)
_cell_formula_units_Z            4
_cell_length_a                   6.2399(3)
_cell_length_b                   7.7358(3)
_cell_length_c                   28.6607(8)
_cell_measurement_reflns_used    7674
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.5090
_cell_measurement_theta_min      2.6510
_cell_volume                     1360.15(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  13.00   0.25    2.95    --    5.00  76.00 -30.00  104
  2  ω    -53.00  22.00   0.25    2.95    --  -11.60  76.00 120.00  300
  3  ω    -47.00  -2.00   0.25    2.95    --  -11.60  57.00  30.00  180
  4  ω    -48.00  58.00   0.25    2.95    --  -11.60  38.00-120.00  424
  5  ω    -53.00  78.00   0.25    2.95    --  -11.60  76.00 -90.00  524
  6  ω   -101.00   8.00   0.25    2.95    --  -11.60   0.00 -90.00  436
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1062914000
_diffrn_orient_matrix_UB_12      0.0115977000
_diffrn_orient_matrix_UB_13      0.0100657000
_diffrn_orient_matrix_UB_21      0.0438925000
_diffrn_orient_matrix_UB_22      0.0059569000
_diffrn_orient_matrix_UB_23      -0.0225843000
_diffrn_orient_matrix_UB_31      0.0013948000
_diffrn_orient_matrix_UB_32      0.0923387000
_diffrn_orient_matrix_UB_33      0.0028603000
_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  0.0212
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            18706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.144
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.135
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0422
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4012
_reflns_number_total             6186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01268h2.cif
_cod_data_source_block           c1_4f_cn
_cod_depositor_comments
;Adding full bibliography for 7059490--7059495.cif.

 Adding full bibliography for 7059490--7059495.cif.
;
_cod_database_code               7059494
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C16H7F4NO
_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.
;
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00P(H00P), C00Q(H00Q), C00W(H00W), C00X(H00X),
 C011(H011), C014(H014)
2.b Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C018(H01D,H01E,H01F)
;
_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 1.770
_oxdiff_exptl_absorpt_empirical_full_min 0.591
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 0.46876(13) 0.29342(12) 0.63644(3) 0.0761(2) Uani 1 1 d . . . . .
F002 F 1.26672(13) 0.49624(12) 0.57191(3) 0.0807(3) Uani 1 1 d . . . . .
F003 F 0.56205(14) 0.18189(11) 0.54883(3) 0.0787(3) Uani 1 1 d . . . . .
F004 F 1.16971(15) 0.61052(11) 0.65912(3) 0.0835(3) Uani 1 1 d . . . . .
F005 F -0.27630(14) 0.45954(12) 0.90462(3) 0.0824(3) Uani 1 1 d . . . . .
F006 F -0.20669(15) 0.32140(11) 0.81802(3) 0.0854(3) Uani 1 1 d . . . . .
F8 F 0.43570(15) 0.76469(11) 0.91502(3) 0.0888(3) Uani 1 1 d . . . . .
F7 F 0.50180(15) 0.63272(13) 0.82792(3) 0.0915(3) Uani 1 1 d . . . . .
O1 O 1.25757(18) -0.04206(15) 0.29752(3) 0.0809(3) Uani 1 1 d . . . . .
O2 O -0.1918(2) 1.00391(15) 1.17664(4) 0.0857(3) Uani 1 1 d . . . . .
C00B C 0.8170(2) 0.45432(16) 0.64972(4) 0.0573(3) Uani 1 1 d . . . . .
C00C C 0.9191(2) 0.33453(16) 0.55782(4) 0.0560(3) Uani 1 1 d . . . . .
C00D C 0.6656(2) 0.34441(17) 0.62038(5) 0.0570(3) Uani 1 1 d . . . . .
C00E C 0.7135(2) 0.28736(16) 0.57573(4) 0.0574(3) Uani 1 1 d . . . . .
C00F C 1.0896(2) 0.14803(16) 0.42977(5) 0.0568(3) Uani 1 1 d . . . . .
C00G C 1.2144(2) 0.02636(17) 0.34107(5) 0.0601(3) Uani 1 1 d . . . . .
C19 C 0.9723(2) 0.26971(17) 0.51246(5) 0.0629(3) Uani 1 1 d . . . . .
C00I C 1.0210(2) 0.50311(16) 0.63203(5) 0.0605(3) Uani 1 1 d . . . . .
C00J C 1.0685(2) 0.44510(17) 0.58754(5) 0.0590(3) Uani 1 1 d . . . . .
C00K C 0.9438(2) 0.03627(17) 0.39892(5) 0.0611(3) Uani 1 1 d . . . . .
H00K H 0.802925 0.001948 0.408200 0.073 Uiso 1 1 calc R U . . .
C00L C 1.0269(2) 0.21285(16) 0.47491(5) 0.0610(3) Uani 1 1 d . . . . .
C00M C -0.0826(2) 0.50234(17) 0.88560(5) 0.0639(4) Uani 1 1 d . . . . .
C00N C 1.0039(2) -0.02328(18) 0.35559(5) 0.0630(3) Uani 1 1 d . . . . .
H00N H 0.904188 -0.097553 0.335492 0.076 Uiso 1 1 calc R U . . .
C00O C 0.1500(3) 0.47383(18) 0.82055(5) 0.0653(3) Uani 1 1 d . . . . .
C00P C 1.3617(2) 0.13559(18) 0.37129(5) 0.0647(3) Uani 1 1 d . . . . .
H00P H 1.502684 0.168852 0.361942 0.078 Uiso 1 1 calc R U . . .
C00Q C 1.3003(2) 0.19500(17) 0.41503(5) 0.0649(3) Uani 1 1 d . . . . .
H00Q H 1.400879 0.267896 0.435234 0.078 Uiso 1 1 calc R U . . .
C00R C 0.0770(2) 0.61640(16) 0.91242(5) 0.0611(3) Uani 1 1 d . . . . .
C00S C -0.0488(2) 0.43231(17) 0.84158(5) 0.0638(3) Uani 1 1 d . . . . .
C00T C 0.2751(2) 0.65614(17) 0.89106(5) 0.0657(4) Uani 1 1 d . . . . .
C00U C -0.1304(2) 0.94687(17) 1.13340(5) 0.0633(3) Uani 1 1 d . . . . .
C00V C -0.0424(2) 0.81570(17) 1.04308(5) 0.0638(4) Uani 1 1 d . . . . .
C00W C 0.1179(2) 0.91824(17) 1.07175(5) 0.0672(4) Uani 1 1 d . . . . .
H00W H 0.256748 0.944079 1.060444 0.081 Uiso 1 1 calc R U . . .
C00X C 0.0759(2) 0.98254(18) 1.11654(5) 0.0672(4) Uani 1 1 d . . . . .
H00X H 0.186087 1.049974 1.135497 0.081 Uiso 1 1 calc R U . . .
C20 C 0.0393(3) 0.68618(18) 0.95817(6) 0.0692(4) Uani 1 1 d . . . . .
C00Z C 0.3104(2) 0.58825(18) 0.84658(5) 0.0657(4) Uani 1 1 d . . . . .
C010 C 0.7677(3) 0.51746(19) 0.69619(5) 0.0708(4) Uani 1 1 d . . . . .
C011 C -0.2506(2) 0.78105(18) 1.06055(5) 0.0699(4) Uani 1 1 d . . . . .
H011 H -0.360907 0.712999 1.041769 0.084 Uiso 1 1 calc R U . . .
C012 C 0.0025(3) 0.74594(17) 0.99673(5) 0.0681(4) Uani 1 1 d . . . . .
N013 N 0.7317(3) 0.5715(2) 0.73320(5) 0.1012(5) Uani 1 1 d . . . . .
C014 C -0.2931(2) 0.8458(2) 1.10465(6) 0.0715(4) Uani 1 1 d . . . . .
H014 H -0.432643 0.822237 1.115783 0.086 Uiso 1 1 calc R U . . .
N015 N 0.2136(3) 0.3401(2) 0.73718(6) 0.1031(5) Uani 1 1 d . . . . .
C016 C 0.1858(3) 0.3992(2) 0.77414(6) 0.0763(4) Uani 1 1 d . . . . .
C017 C 1.4660(3) 0.0084(3) 0.27972(6) 0.0938(5) Uani 1 1 d . . . . .
H01A H 1.474145 -0.050392 0.248757 0.141 Uiso 1 1 calc R U . . .
H01B H 1.574250 -0.023566 0.299912 0.141 Uiso 1 1 calc R U . . .
H01C H 1.490686 0.133280 0.278425 0.141 Uiso 1 1 calc R U . . .
C018 C -0.0293(3) 1.0963(2) 1.20922(6) 0.0935(5) Uani 1 1 d . . . . .
H01D H 0.042113 1.198651 1.196323 0.140 Uiso 1 1 calc R U . . .
H01E H 0.074811 1.021047 1.215246 0.140 Uiso 1 1 calc R U . . .
H01F H -0.095492 1.131377 1.238017 0.140 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 0.0033 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'
F F 0.0171 0.0103 '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
-2 11 1 0.1461
9 0 -1 0.1650
2 -11 -1 0.1388
-8 -2 1 0.1459
0 0 -40 0.0588
1 -11 14 0.1599
0 1 40 0.0627
-2 9 -27 0.1273
2 0 39 0.0827
-5 1 -32 0.1200
-5 5 -29 0.1432
2 9 -22 0.1722
-1 9 -23 0.1320
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
C00G O1 C017 118.46(13) . . ?
C00U O2 C018 118.24(13) . . ?
C00D C00B C00I 117.43(12) . . ?
C00D C00B C010 121.94(12) . . ?
C00I C00B C010 120.62(12) . . ?
C00E C00C C19 121.67(12) . . ?
C00J C00C C00E 116.40(11) . . ?
C00J C00C C19 121.92(12) . . ?
F001 C00D C00B 118.99(12) . . ?
F001 C00D C00E 119.59(12) . . ?
C00E C00D C00B 121.42(12) . . ?
F003 C00E C00C 119.38(12) . . ?
F003 C00E C00D 119.13(12) . . ?
C00D C00E C00C 121.47(12) . . ?
C00K C00F C00L 121.44(12) . . ?
C00Q C00F C00K 117.99(12) . . ?
C00Q C00F C00L 120.57(12) . . ?
O1 C00G C00N 115.41(13) . . ?
O1 C00G C00P 125.16(12) . . ?
C00P C00G C00N 119.42(12) . . ?
C00L C19 C00C 176.66(15) . . ?
F004 C00I C00B 119.01(12) . . ?
F004 C00I C00J 120.04(12) . . ?
C00J C00I C00B 120.95(12) . . ?
F002 C00J C00C 118.81(12) . . ?
F002 C00J C00I 118.88(12) . . ?
C00I C00J C00C 122.32(11) . . ?
C00F C00K H00K 119.4 . . ?
C00N C00K C00F 121.14(12) . . ?
C00N C00K H00K 119.4 . . ?
C19 C00L C00F 178.70(14) . . ?
F005 C00M C00R 118.33(13) . . ?
F005 C00M C00S 119.15(13) . . ?
C00S C00M C00R 122.52(13) . . ?
C00G C00N H00N 119.8 . . ?
C00K C00N C00G 120.30(12) . . ?
C00K C00N H00N 119.8 . . ?
C00S C00O C016 120.82(14) . . ?
C00Z C00O C00S 117.42(13) . . ?
C00Z C00O C016 121.75(14) . . ?
C00G C00P H00P 120.0 . . ?
C00Q C00P C00G 120.04(12) . . ?
C00Q C00P H00P 120.0 . . ?
C00F C00Q H00Q 119.4 . . ?
C00P C00Q C00F 121.10(12) . . ?
C00P C00Q H00Q 119.4 . . ?
C00M C00R C00T 115.99(13) . . ?
C00M C00R C20 121.60(13) . . ?
C00T C00R C20 122.41(13) . . ?
F006 C00S C00M 119.70(13) . . ?
F006 C00S C00O 119.42(13) . . ?
C00M C00S C00O 120.88(13) . . ?
F8 C00T C00R 118.96(13) . . ?
F8 C00T C00Z 118.97(13) . . ?
C00Z C00T C00R 122.07(13) . . ?
O2 C00U C00X 125.23(13) . . ?
O2 C00U C014 115.38(13) . . ?
C00X C00U C014 119.39(13) . . ?
C00W C00V C011 118.34(13) . . ?
C00W C00V C012 121.22(14) . . ?
C011 C00V C012 120.43(13) . . ?
C00V C00W H00W 119.4 . . ?
C00X C00W C00V 121.25(14) . . ?
C00X C00W H00W 119.4 . . ?
C00U C00X H00X 120.1 . . ?
C00W C00X C00U 119.78(13) . . ?
C00W C00X H00X 120.1 . . ?
C012 C20 C00R 178.50(16) . . ?
F7 C00Z C00O 119.61(13) . . ?
F7 C00Z C00T 119.28(13) . . ?
C00T C00Z C00O 121.12(13) . . ?
N013 C010 C00B 178.34(17) . . ?
C00V C011 H011 119.7 . . ?
C014 C011 C00V 120.56(14) . . ?
C014 C011 H011 119.7 . . ?
C20 C012 C00V 179.38(15) . . ?
C00U C014 H014 119.7 . . ?
C011 C014 C00U 120.67(14) . . ?
C011 C014 H014 119.7 . . ?
N015 C016 C00O 179.7(2) . . ?
O1 C017 H01A 109.5 . . ?
O1 C017 H01B 109.5 . . ?
O1 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
O2 C018 H01D 109.5 . . ?
O2 C018 H01E 109.5 . . ?
O2 C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 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
F001 C00D 1.3357(16) . ?
F002 C00J 1.3389(15) . ?
F003 C00E 1.3321(14) . ?
F004 C00I 1.3312(15) . ?
F005 C00M 1.3424(17) . ?
F006 C00S 1.3319(16) . ?
F8 C00T 1.3391(16) . ?
F7 C00Z 1.3277(18) . ?
O1 C00G 1.3512(16) . ?
O1 C017 1.418(2) . ?
O2 C00U 1.3521(17) . ?
O2 C018 1.426(2) . ?
C00B C00D 1.3836(18) . ?
C00B C00I 1.3905(19) . ?
C00B C010 1.4243(19) . ?
C00C C00E 1.3997(18) . ?
C00C C19 1.4066(19) . ?
C00C C00J 1.3843(18) . ?
C00D C00E 1.3619(18) . ?
C00F C00K 1.3942(19) . ?
C00F C00L 1.4198(18) . ?
C00F C00Q 1.3939(19) . ?
C00G C00N 1.394(2) . ?
C00G C00P 1.3807(19) . ?
C19 C00L 1.1936(18) . ?
C00I C00J 1.3589(19) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.3568(19) . ?
C00M C00R 1.393(2) . ?
C00M C00S 1.353(2) . ?
C00N H00N 0.9300 . ?
C00O C00S 1.395(2) . ?
C00O C00Z 1.386(2) . ?
C00O C016 1.428(2) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.3697(19) . ?
C00Q H00Q 0.9300 . ?
C00R C00T 1.394(2) . ?
C00R C20 1.402(2) . ?
C00T C00Z 1.361(2) . ?
C00U C00X 1.380(2) . ?
C00U C014 1.389(2) . ?
C00V C00W 1.383(2) . ?
C00V C011 1.397(2) . ?
C00V C012 1.429(2) . ?
C00W H00W 0.9300 . ?
C00W C00X 1.371(2) . ?
C00X H00X 0.9300 . ?
C20 C012 1.192(2) . ?
C010 N013 1.1371(19) . ?
C011 H011 0.9300 . ?
C011 C014 1.355(2) . ?
C014 H014 0.9300 . ?
N015 C016 1.136(2) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
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
F001 C00D C00E F003 0.23(19) . . . . ?
F001 C00D C00E C00C -178.62(11) . . . . ?
F004 C00I C00J F002 0.74(19) . . . . ?
F004 C00I C00J C00C -179.44(11) . . . . ?
F005 C00M C00R C00T 179.85(11) . . . . ?
F005 C00M C00R C20 -0.07(19) . . . . ?
F005 C00M C00S F006 -0.54(19) . . . . ?
F005 C00M C00S C00O 179.86(12) . . . . ?
F8 C00T C00Z F7 -0.7(2) . . . . ?
F8 C00T C00Z C00O 179.30(12) . . . . ?
O1 C00G C00N C00K 179.26(12) . . . . ?
O1 C00G C00P C00Q -178.98(12) . . . . ?
O2 C00U C00X C00W -179.43(12) . . . . ?
O2 C00U C014 C011 -179.90(13) . . . . ?
C00B C00D C00E F003 -179.89(11) . . . . ?
C00B C00D C00E C00C 1.3(2) . . . . ?
C00B C00I C00J F002 179.64(11) . . . . ?
C00B C00I C00J C00C -0.5(2) . . . . ?
C00D C00B C00I F004 179.17(11) . . . . ?
C00D C00B C00I C00J 0.3(2) . . . . ?
C00E C00C C00J F002 -179.08(11) . . . . ?
C00E C00C C00J C00I 1.11(19) . . . . ?
C00F C00K C00N C00G 0.1(2) . . . . ?
C00G C00P C00Q C00F -0.4(2) . . . . ?
C19 C00C C00E F003 -1.69(19) . . . . ?
C19 C00C C00E C00D 177.15(11) . . . . ?
C19 C00C C00J F002 2.31(19) . . . . ?
C19 C00C C00J C00I -177.50(12) . . . . ?
C00I C00B C00D F001 179.27(11) . . . . ?
C00I C00B C00D C00E -0.6(2) . . . . ?
C00J C00C C00E F003 179.70(11) . . . . ?
C00J C00C C00E C00D -1.46(19) . . . . ?
C00K C00F C00Q C00P 1.0(2) . . . . ?
C00L C00F C00K C00N 179.09(12) . . . . ?
C00L C00F C00Q C00P -178.94(12) . . . . ?
C00M C00R C00T F8 -179.82(11) . . . . ?
C00M C00R C00T C00Z 0.3(2) . . . . ?
C00N C00G C00P C00Q -0.3(2) . . . . ?
C00P C00G C00N C00K 0.5(2) . . . . ?
C00Q C00F C00K C00N -0.9(2) . . . . ?
C00R C00M C00S F006 178.74(12) . . . . ?
C00R C00M C00S C00O -0.9(2) . . . . ?
C00R C00T C00Z F7 179.18(12) . . . . ?
C00R C00T C00Z C00O -0.8(2) . . . . ?
C00S C00M C00R C00T 0.6(2) . . . . ?
C00S C00M C00R C20 -179.36(12) . . . . ?
C00S C00O C00Z F7 -179.49(12) . . . . ?
C00S C00O C00Z C00T 0.5(2) . . . . ?
C00V C00W C00X C00U -0.9(2) . . . . ?
C00V C011 C014 C00U -0.4(2) . . . . ?
C00W C00V C011 C014 -0.4(2) . . . . ?
C00X C00U C014 C011 0.5(2) . . . . ?
C20 C00R C00T F8 0.1(2) . . . . ?
C20 C00R C00T C00Z -179.82(12) . . . . ?
C00Z C00O C00S F006 -179.28(12) . . . . ?
C00Z C00O C00S C00M 0.3(2) . . . . ?
C010 C00B C00D F001 -1.3(2) . . . . ?
C010 C00B C00D C00E 178.83(12) . . . . ?
C010 C00B C00I F004 -0.3(2) . . . . ?
C010 C00B C00I C00J -179.20(12) . . . . ?
C011 C00V C00W C00X 1.0(2) . . . . ?
C012 C00V C00W C00X -178.78(12) . . . . ?
C012 C00V C011 C014 179.41(13) . . . . ?
C014 C00U C00X C00W 0.1(2) . . . . ?
C016 C00O C00S F006 0.1(2) . . . . ?
C016 C00O C00S C00M 179.74(12) . . . . ?
C016 C00O C00Z F7 1.1(2) . . . . ?
C016 C00O C00Z C00T -178.93(13) . . . . ?
C017 O1 C00G C00N 177.52(13) . . . . ?
C017 O1 C00G C00P -3.8(2) . . . . ?
C018 O2 C00U C00X -5.4(2) . . . . ?
C018 O2 C00U C014 175.04(14) . . . . ?
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
-2.0316 10.7950 0.5943 -0.0848 -0.0383 0.9957
8.6854 0.1078 -1.1395 0.9130 0.4076 0.0188
2.1662 -10.7793 -0.6115 0.0991 0.0447 -0.9941
-8.2380 -2.2512 1.0157 -0.8915 -0.3979 -0.2165
-0.0213 0.1384 -40.2245 -0.4055 0.9083 -0.1023
1.2013 -10.5946 13.5820 0.1415 -0.3171 -0.9378
-0.0904 0.8477 39.7290 0.4001 -0.8962 0.1918
-2.0313 8.9998 -26.9636 -0.3829 0.5734 0.7511
2.0793 0.0001 38.9412 0.6130 -0.7882 0.1143
-5.0644 1.0006 -31.9073 -0.8479 0.5043 -0.0059
-5.0477 5.0005 -28.9154 -0.7696 0.4613 0.3720
1.9811 8.9990 -22.0223 0.0933 0.6379 0.7707
-1.0227 8.9996 -22.9805 -0.2356 0.5277 0.7639
