#------------------------------------------------------------------------------
#$Date: 2022-06-16 00:53:53 +0300 (Thu, 16 Jun 2022) $
#$Revision: 276050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130229.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_7130229
loop_
_publ_author_name
'Tanioka, Masaru'
'Kuromiya, Ayako'
'Ueda, Rina'
'Obata, Tohru'
'Muranaka, Atsuya'
'Uchiyama, Masanobu'
'Kamino, Shinichiro'
_publ_section_title
;
 Bridged eosin Y: A visible and near-infrared photoredox catalyst
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02907C
_journal_year                    2022
_chemical_formula_moiety         'C22 H13 N O2'
_chemical_formula_sum            'C22 H13 N O2'
_chemical_formula_weight         323.33
_chemical_name_common            1-(4-nitrophenyl)pyrene
_chemical_name_systematic        1-(4-nitrophenyl)pyrene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-16
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2022-04-07 deposited with the CCDC.	2022-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.696(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6037(4)
_cell_length_b                   11.9960(5)
_cell_length_c                   13.4769(5)
_cell_measurement_reflns_used    3726
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      68.2740
_cell_measurement_theta_min      3.3220
_cell_volume                     1538.63(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  28.00   0.50    1.66    --  -41.44  21.00 -90.00   88
  2  ω    -17.00  20.00   0.50    1.66    --  -41.44  87.00-178.00   74
  3  ω    -24.00   3.00   0.50    1.66    --  -41.44  11.00-180.00   54
  4  ω      6.00  32.00   0.50    1.66    --  -41.44  11.00-180.00   52
  5  ω    -21.00   5.00   0.50    1.66    --   41.75 -21.00 -60.00   52
  6  ω    -26.00  18.00   0.50    1.66    --   41.75 -11.00 -90.00   88
  7  ω    -26.00  23.00   0.50    1.66    --   41.75 -11.00-180.00   98
  8  ω     29.00  54.00   0.50    6.66    --   95.75 -50.00 -90.00   50
  9  ω     46.00  79.00   0.50    6.66    --   95.75 -68.00 -60.00   66
 10  ω     29.00  55.00   0.50    6.66    --   95.75 -50.00 -30.00   52
 11  ω     40.00  83.00   0.50    6.66    --   95.75 -87.00  64.00   86
 12  ω     31.00  56.00   0.50    6.66    --   95.75 -50.00  60.00   50
 13  ω     28.00  53.00   0.50    6.66    --   95.75 -59.00  60.00   50
 14  ω     19.00  72.00   0.50    1.66    --   41.75 -87.00  64.00  106
 15  ω    -26.00  -1.00   0.50    1.66    --   41.75 -87.00  64.00   50
 16  ω    -33.00  18.00   0.50    1.66    --  -41.44  32.00 120.00  102
 17  ω    -57.00 -32.00   0.50    6.66    --  -95.43  50.00  30.00   50
 18  ω    -57.00 -32.00   0.50    6.66    --  -95.43  50.00   0.00   50
 19  ω   -106.00 -27.00   0.50    6.66    --  -95.43  77.00  30.00  158
 20  ω    -83.00 -29.00   0.50    6.66    --  -95.43  68.00 150.00  108
 21  ω   -144.00-118.00   0.50    6.66    --  -95.43 -87.00  64.00   52
 22  ω   -148.00 -89.00   0.50    6.66    --  -95.43 -86.00  30.00  118
 23  ω   -102.00 -77.00   0.50    1.66    --  -41.44-138.00 -30.00   50
 24  ω   -159.00 -77.00   0.50    6.66    --  -95.43 -68.00-120.00  164
 25  ω    -57.00 -31.00   0.50    6.66    --  -95.43  50.00-180.00   52
 26  ω    -52.00 -27.00   0.50    6.66    --  -95.43  59.00-180.00   50
 27  ω    -68.00 -25.00   0.50    6.66    --  -95.43  87.00-178.00   86
 28  ω    -52.00 -27.00   0.50    1.66    --  -41.44  87.00-178.00   50
 29  ω     81.00 107.00   0.50    1.66    --   41.75 138.00 -60.00   52
 30  ω     64.00  89.00   0.50    1.66    --   41.75 138.00-150.00   50
 31  ω    124.00 155.00   0.50    6.66    --   95.75  87.00-178.00   62
 32  ω     79.00 104.00   0.50    6.66    --   95.75  87.00-178.00   50
 33  ω    -20.00   6.00   0.50    1.66    --   41.75 -11.00-120.00   52
 34  ω     79.00 162.00   0.50    6.66    --   95.75  68.00 120.00  166
 35  ω    -79.00 -48.00   0.50    6.66    --  -95.43  68.00-180.00   62
 36  ω   -107.00 -72.00   0.50    6.66    --  -95.43  87.00-178.00   70
 37  ω   -160.00 -86.00   0.50    6.66    --  -95.43 -33.00 150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1382838000
_diffrn_orient_matrix_UB_12      0.0634805000
_diffrn_orient_matrix_UB_13      -0.0320925000
_diffrn_orient_matrix_UB_21      -0.0831196000
_diffrn_orient_matrix_UB_22      -0.0964342000
_diffrn_orient_matrix_UB_23      0.0395392000
_diffrn_orient_matrix_UB_31      0.0130821000
_diffrn_orient_matrix_UB_32      0.0563285000
_diffrn_orient_matrix_UB_33      0.1034683000
_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  0.0184
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7975
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.171
_diffrn_reflns_theta_min         4.956
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0499
_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)+(0.0882P)²+0.3592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2356
_reflns_number_total             2792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02907c2.cif
_cod_data_source_block           exp_98
_cod_database_code               7130229
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C88 H52 N4 O8 '
_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 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C007(H007), C009(H009), C00D(H00D), C00F(H00F), C00G(H00G),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P)
;
_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 1.362
_oxdiff_exptl_absorpt_empirical_full_min 0.697
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O001 O 1.20231(13) 0.85170(12) 0.53402(9) 0.0540(4) Uani 1 1 d . . . . .
O002 O 1.25293(15) 0.71716(14) 0.43871(12) 0.0717(5) Uani 1 1 d . . . . .
N1 N 1.17318(15) 0.78911(13) 0.46210(11) 0.0471(4) Uani 1 1 d . . . . .
C004 C 0.56266(17) 0.65160(15) 0.26809(13) 0.0430(4) Uani 1 1 d . . . . .
H004 H 0.649538 0.639636 0.309425 0.052 Uiso 1 1 calc R U . . .
C005 C 1.03585(17) 0.80174(14) 0.40131(12) 0.0408(4) Uani 1 1 d . . . . .
C006 C 0.77819(17) 0.82798(15) 0.28704(12) 0.0419(4) Uani 1 1 d . . . . .
C007 C 0.80986(17) 0.88541(14) 0.37701(12) 0.0428(4) Uani 1 1 d . . . . .
H007 H 0.742091 0.934198 0.398690 0.051 Uiso 1 1 calc R U . . .
C008 C 0.53876(17) 0.75684(14) 0.21719(12) 0.0409(4) Uani 1 1 d . . . . .
C009 C 0.93812(17) 0.87235(14) 0.43490(12) 0.0425(4) Uani 1 1 d . . . . .
H009 H 0.959183 0.910972 0.496624 0.051 Uiso 1 1 calc R U . . .
C00A C 0.30339(17) 0.68770(17) 0.14944(12) 0.0481(5) Uani 1 1 d . . . . .
C00B C 0.63830(17) 0.84262(15) 0.22586(13) 0.0440(4) Uani 1 1 d . . . . .
C00C C 0.33230(17) 0.58376(17) 0.19820(13) 0.0480(4) Uani 1 1 d . . . . .
C00D C 1.00842(18) 0.74344(15) 0.31217(13) 0.0460(4) Uani 1 1 d . . . . .
H00D H 1.076943 0.695287 0.290613 0.055 Uiso 1 1 calc R U . . .
C00E C 0.40565(17) 0.77393(16) 0.15762(12) 0.0449(4) Uani 1 1 d . . . . .
C00F C 0.46568(18) 0.56932(16) 0.25903(13) 0.0479(4) Uani 1 1 d . . . . .
H00F H 0.486050 0.500904 0.293430 0.057 Uiso 1 1 calc R U . . .
C00G C 0.87897(17) 0.75715(16) 0.25554(13) 0.0466(4) Uani 1 1 d . . . . .
H00G H 0.858051 0.717818 0.194177 0.056 Uiso 1 1 calc R U . . .
C00H C 0.37580(19) 0.87704(17) 0.10768(13) 0.0518(5) Uani 1 1 d . . . . .
C00I C 0.16990(18) 0.7045(2) 0.09065(13) 0.0575(5) Uani 1 1 d . . . . .
C00J C 0.6052(2) 0.94372(16) 0.17666(15) 0.0548(5) Uani 1 1 d . . . . .
H00J H 0.672071 1.002487 0.183547 0.066 Uiso 1 1 calc R U . . .
C00K C 0.2304(2) 0.4995(2) 0.18717(15) 0.0605(6) Uani 1 1 d . . . . .
H00K H 0.250026 0.429814 0.219499 0.073 Uiso 1 1 calc R U . . .
C00L C 0.1415(2) 0.8089(2) 0.04227(15) 0.0673(7) Uani 1 1 d . . . . .
H00L H 0.052133 0.821093 0.004241 0.081 Uiso 1 1 calc R U . . .
C00M C 0.4772(2) 0.95998(18) 0.11822(15) 0.0605(5) Uani 1 1 d . . . . .
H00M H 0.458371 1.029132 0.084736 0.073 Uiso 1 1 calc R U . . .
C00N C 0.0725(2) 0.6175(3) 0.08308(16) 0.0708(7) Uani 1 1 d . . . . .
H00N H -0.016786 0.627950 0.044499 0.085 Uiso 1 1 calc R U . . .
C00O C 0.2380(2) 0.8911(2) 0.04891(15) 0.0660(6) Uani 1 1 d . . . . .
H00O H 0.215820 0.959421 0.014723 0.079 Uiso 1 1 calc R U . . .
C00P C 0.1031(2) 0.5163(3) 0.13047(17) 0.0708(7) Uani 1 1 d . . . . .
H00P H 0.035248 0.458259 0.123547 0.085 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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 8 0.0715
0 0 -9 0.1064
1 -8 1 0.0296
-4 3 6 0.0609
-5 -1 -3 0.0444
5 2 4 0.0442
6 0 1 0.0723
0 -3 -8 0.1030
-3 4 -5 0.0497
-1 -7 -1 0.0337
2 7 -3 0.0600
-5 1 6 0.0649
4 -2 6 0.0478
-4 6 3 0.0540
-1 8 0 0.0362
3 7 1 0.0379
3 6 -1 0.0391
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
O001 N1 C005 118.11(15) . . ?
O002 N1 O001 123.40(15) . . ?
O002 N1 C005 118.49(14) . . ?
C008 C004 H004 118.9 . . ?
C00F C004 H004 118.9 . . ?
C00F C004 C008 122.22(16) . . ?
C009 C005 N1 118.65(14) . . ?
C00D C005 N1 119.06(15) . . ?
C00D C005 C009 122.29(16) . . ?
C007 C006 C00B 119.96(15) . . ?
C007 C006 C00G 119.10(15) . . ?
C00G C006 C00B 120.94(15) . . ?
C006 C007 H007 119.6 . . ?
C009 C007 C006 120.80(15) . . ?
C009 C007 H007 119.6 . . ?
C00B C008 C004 122.78(15) . . ?
C00B C008 C00E 119.40(16) . . ?
C00E C008 C004 117.80(15) . . ?
C005 C009 H009 120.7 . . ?
C007 C009 C005 118.61(15) . . ?
C007 C009 H009 120.7 . . ?
C00C C00A C00E 120.89(15) . . ?
C00C C00A C00I 119.10(18) . . ?
C00E C00A C00I 120.00(19) . . ?
C008 C00B C006 121.01(15) . . ?
C00J C00B C006 119.72(16) . . ?
C00J C00B C008 119.27(16) . . ?
C00A C00C C00F 118.33(16) . . ?
C00K C00C C00A 119.61(18) . . ?
C00K C00C C00F 122.05(19) . . ?
C005 C00D H00D 120.9 . . ?
C00G C00D C005 118.21(16) . . ?
C00G C00D H00D 120.9 . . ?
C00A C00E C008 119.72(17) . . ?
C00H C00E C008 119.98(16) . . ?
C00H C00E C00A 120.29(16) . . ?
C004 C00F C00C 120.99(17) . . ?
C004 C00F H00F 119.5 . . ?
C00C C00F H00F 119.5 . . ?
C006 C00G H00G 119.5 . . ?
C00D C00G C006 120.98(15) . . ?
C00D C00G H00G 119.5 . . ?
C00E C00H C00O 118.01(19) . . ?
C00M C00H C00E 118.86(17) . . ?
C00M C00H C00O 123.12(19) . . ?
C00L C00I C00A 118.81(19) . . ?
C00N C00I C00A 118.5(2) . . ?
C00N C00I C00L 122.67(19) . . ?
C00B C00J H00J 119.3 . . ?
C00M C00J C00B 121.41(19) . . ?
C00M C00J H00J 119.3 . . ?
C00C C00K H00K 119.6 . . ?
C00P C00K C00C 120.8(2) . . ?
C00P C00K H00K 119.6 . . ?
C00I C00L H00L 119.1 . . ?
C00O C00L C00I 121.74(18) . . ?
C00O C00L H00L 119.1 . . ?
C00H C00M H00M 119.5 . . ?
C00J C00M C00H 121.06(19) . . ?
C00J C00M H00M 119.5 . . ?
C00I C00N H00N 119.2 . . ?
C00P C00N C00I 121.55(19) . . ?
C00P C00N H00N 119.2 . . ?
C00H C00O H00O 119.4 . . ?
C00L C00O C00H 121.1(2) . . ?
C00L C00O H00O 119.4 . . ?
C00K C00P C00N 120.4(2) . . ?
C00K C00P H00P 119.8 . . ?
C00N C00P H00P 119.8 . . ?
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 N1 1.2283(19) . ?
O002 N1 1.223(2) . ?
N1 C005 1.464(2) . ?
C004 H004 0.9500 . ?
C004 C008 1.440(2) . ?
C004 C00F 1.351(2) . ?
C005 C009 1.385(2) . ?
C005 C00D 1.384(2) . ?
C006 C007 1.392(2) . ?
C006 C00B 1.490(2) . ?
C006 C00G 1.396(2) . ?
C007 H007 0.9500 . ?
C007 C009 1.376(2) . ?
C008 C00B 1.399(2) . ?
C008 C00E 1.430(2) . ?
C009 H009 0.9500 . ?
C00A C00C 1.419(3) . ?
C00A C00E 1.420(3) . ?
C00A C00I 1.428(2) . ?
C00B C00J 1.398(3) . ?
C00C C00F 1.436(2) . ?
C00C C00K 1.401(3) . ?
C00D H00D 0.9500 . ?
C00D C00G 1.379(2) . ?
C00E C00H 1.419(3) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00H C00M 1.386(3) . ?
C00H C00O 1.458(3) . ?
C00I C00L 1.421(4) . ?
C00I C00N 1.396(3) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.382(3) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.367(3) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.348(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00P 1.385(4) . ?
C00O H00O 0.9500 . ?
C00P H00P 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
O001 N1 C005 C009 -8.7(2) . . . . ?
O001 N1 C005 C00D 170.91(16) . . . . ?
O002 N1 C005 C009 171.42(16) . . . . ?
O002 N1 C005 C00D -9.0(2) . . . . ?
N1 C005 C009 C007 179.07(14) . . . . ?
N1 C005 C00D C00G -179.45(15) . . . . ?
C004 C008 C00B C006 1.8(2) . . . . ?
C004 C008 C00B C00J -177.87(15) . . . . ?
C004 C008 C00E C00A -0.8(2) . . . . ?
C004 C008 C00E C00H 178.66(15) . . . . ?
C005 C00D C00G C006 0.1(3) . . . . ?
C006 C007 C009 C005 0.7(2) . . . . ?
C006 C00B C00J C00M 179.19(17) . . . . ?
C007 C006 C00B C008 -109.40(19) . . . . ?
C007 C006 C00B C00J 70.2(2) . . . . ?
C007 C006 C00G C00D 0.1(3) . . . . ?
C008 C004 C00F C00C -0.6(2) . . . . ?
C008 C00B C00J C00M -1.2(3) . . . . ?
C008 C00E C00H C00M -0.3(3) . . . . ?
C008 C00E C00H C00O -179.18(15) . . . . ?
C009 C005 C00D C00G 0.1(3) . . . . ?
C00A C00C C00F C004 -1.4(2) . . . . ?
C00A C00C C00K C00P -0.4(3) . . . . ?
C00A C00E C00H C00M 179.18(16) . . . . ?
C00A C00E C00H C00O 0.3(2) . . . . ?
C00A C00I C00L C00O 1.3(3) . . . . ?
C00A C00I C00N C00P -0.4(3) . . . . ?
C00B C006 C007 C009 179.53(15) . . . . ?
C00B C006 C00G C00D -179.92(16) . . . . ?
C00B C008 C00E C00A -179.23(14) . . . . ?
C00B C008 C00E C00H 0.2(2) . . . . ?
C00B C00J C00M C00H 1.1(3) . . . . ?
C00C C00A C00E C008 -1.1(2) . . . . ?
C00C C00A C00E C00H 179.39(15) . . . . ?
C00C C00A C00I C00L 179.82(15) . . . . ?
C00C C00A C00I C00N -0.2(2) . . . . ?
C00C C00K C00P C00N -0.2(3) . . . . ?
C00D C005 C009 C007 -0.5(3) . . . . ?
C00E C008 C00B C006 -179.89(14) . . . . ?
C00E C008 C00B C00J 0.5(2) . . . . ?
C00E C00A C00C C00F 2.2(2) . . . . ?
C00E C00A C00C C00K -178.74(15) . . . . ?
C00E C00A C00I C00L -0.9(2) . . . . ?
C00E C00A C00I C00N 179.12(15) . . . . ?
C00E C00H C00M C00J -0.4(3) . . . . ?
C00E C00H C00O C00L 0.2(3) . . . . ?
C00F C004 C008 C00B -179.94(15) . . . . ?
C00F C004 C008 C00E 1.7(2) . . . . ?
C00F C00C C00K C00P 178.61(16) . . . . ?
C00G C006 C007 C009 -0.5(3) . . . . ?
C00G C006 C00B C008 70.6(2) . . . . ?
C00G C006 C00B C00J -109.8(2) . . . . ?
C00I C00A C00C C00F -178.45(14) . . . . ?
C00I C00A C00C C00K 0.6(2) . . . . ?
C00I C00A C00E C008 179.55(14) . . . . ?
C00I C00A C00E C00H 0.1(2) . . . . ?
C00I C00L C00O C00H -1.0(3) . . . . ?
C00I C00N C00P C00K 0.6(3) . . . . ?
C00K C00C C00F C004 179.62(16) . . . . ?
C00L C00I C00N C00P 179.60(18) . . . . ?
C00M C00H C00O C00L -178.70(19) . . . . ?
C00N C00I C00L C00O -178.66(18) . . . . ?
C00O C00H C00M C00J 178.45(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
-0.1677 2.7458 8.1468 -0.0640 0.0713 0.9954
-0.0462 -0.3965 -8.6519 0.2589 -0.3000 -0.9181
0.6917 -7.6539 1.1057 -0.6170 0.7243 -0.3077
-4.4060 2.9157 6.0350 0.6007 0.3237 0.7310
-5.3464 -1.1067 -3.2831 0.7744 0.4213 -0.4720
4.8074 1.5967 4.3259 -0.7023 -0.3825 0.6004
6.0359 0.0778 1.0310 -0.8628 -0.4684 0.1900
0.4129 -3.4554 -7.8322 -0.0251 -0.0108 -0.9996
-3.3533 4.0312 -5.1261 0.8841 -0.3127 -0.3472
-1.4834 -7.4722 -1.0332 -0.2360 0.8030 -0.5472
1.9088 6.8654 -3.4627 0.2830 -0.9576 0.0534
-5.2015 0.5663 5.7178 0.5717 0.6038 0.5555
3.8784 -2.2459 5.5748 -0.8578 0.1146 0.5010
-3.9735 5.6963 2.8337 0.8201 -0.1070 0.5621
-1.3007 7.5896 -0.3842 0.6740 -0.6390 0.3707
2.9128 6.6819 1.3170 -0.0209 -0.8344 0.5508
3.4201 6.4989 -1.1104 -0.0248 -0.9549 0.2959
