#------------------------------------------------------------------------------
#$Date: 2022-06-16 00:53:53 +0300 (Thu, 16 Jun 2022) $
#$Revision: 276050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130228.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_7130228
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         'C20 H13 N O2'
_chemical_formula_sum            'C20 H13 N O2'
_chemical_formula_weight         299.31
_chemical_name_common            9-(4-nitrophenyl)anthracene
_chemical_name_systematic        9-(4-nitrophenyl)anthracene
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-20
_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                 98.728(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1681(5)
_cell_length_b                   8.0980(2)
_cell_length_c                   22.3810(7)
_cell_measurement_reflns_used    5361
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      68.0800
_cell_measurement_theta_min      4.0110
_cell_volume                     2896.39(15)
_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 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  24.00   0.50    0.20    --  -41.44  21.00  30.00   98
  2  ω    -53.00  -4.00   0.50    0.20    --  -41.44  55.00  58.00   98
  3  ω    -53.00 -28.00   0.50    0.33    --  -95.43 117.00  90.00   50
  4  ω    -57.00 -32.00   0.50    0.33    --  -95.43  55.00  58.00   50
  5  ω    -57.00 -32.00   0.50    0.33    --  -95.43  50.00 150.00   50
  6  ω    -77.00 -27.00   0.50    0.33    --  -95.43  68.00  60.00  100
  7  ω   -100.00 -72.00   0.50    0.33    --  -95.43 117.00  90.00   56
  8  ω    -55.00 -29.00   0.50    0.33    --  -95.43  50.00-120.00   52
  9  ω    -81.00 -29.00   0.50    0.20    --  -41.44 -55.00 -84.00  104
 10  ω     23.00  55.00   0.50    0.20    --   41.75  55.00  58.00   64
 11  ω     59.00  91.00   0.50    0.20    --   41.75  55.00  58.00   64
 12  ω     95.00 120.00   0.50    0.33    --   95.75  55.00  58.00   50
 13  ω     95.00 163.00   0.50    0.33    --   95.75  33.00  30.00  136
 14  ω     71.00 106.00   0.50    0.20    --   41.75 138.00 -90.00   70
 15  ω     25.00 102.00   0.50    0.20    --   41.75  43.00-120.00  154
 16  ω     29.00  56.00   0.50    0.33    --   95.75 -55.00 -84.00   54
 17  ω     39.00  65.00   0.50    0.33    --   95.75 -59.00 -60.00   52
 18  ω     37.00  63.00   0.50    0.33    --   95.75 -59.00 -30.00   52
 19  ω     33.00  59.00   0.50    0.33    --   95.75 -59.00 -90.00   52
 20  ω     31.00  56.00   0.50    0.33    --   95.75 -50.00-120.00   50
 21  ω     29.00  54.00   0.50    0.33    --   95.75 -50.00-150.00   50
 22  ω     29.00  54.00   0.50    0.33    --   95.75 -50.00-180.00   50
 23  ω     35.00  60.00   0.50    0.20    --   41.75 -55.00 -84.00   50
 24  ω     85.00 110.00   0.50    0.33    --   95.75-117.00 -60.00   50
 25  ω     29.00  55.00   0.50    0.33    --   95.75-117.00 -60.00   52
 26  ω     29.00  57.00   0.50    0.33    --   95.75 -50.00 -60.00   56
 27  ω    -14.00  18.00   0.50    0.20    --   41.75 -11.00-150.00   64
 28  ω    -21.00   4.00   0.50    0.20    --   41.75 -55.00 -84.00   50
 29  ω     -9.00  20.00   0.50    0.20    --   41.75 -21.00  90.00   58
 30  ω     43.00  69.00   0.50    0.33    --   95.75 -59.00 150.00   52
 31  ω     38.00  64.00   0.50    0.33    --   95.75 -59.00 120.00   52
 32  ω     29.00  54.00   0.50    0.33    --   95.75 -50.00 120.00   50
 33  ω    -28.00  11.00   0.50    0.20    --   41.75 -21.00 150.00   78
 34  ω   -112.00 -85.00   0.50    0.33    --  -95.43 -50.00 150.00   54
 35  ω   -160.00-134.00   0.50    0.33    --  -95.43 -50.00 150.00   52
 36  ω   -158.00 -84.00   0.50    0.33    --  -95.43 -50.00 -30.00  148
 37  ω   -163.00 -95.00   0.50    0.33    --  -95.43 -55.00 -84.00  136
 38  ω   -164.00 -74.00   0.50    0.33    --  -95.43 -17.00-180.00  180
;
_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      0.0300504000
_diffrn_orient_matrix_UB_12      0.1224145000
_diffrn_orient_matrix_UB_13      0.0514749000
_diffrn_orient_matrix_UB_21      -0.0816189000
_diffrn_orient_matrix_UB_22      -0.0279108000
_diffrn_orient_matrix_UB_23      0.0263209000
_diffrn_orient_matrix_UB_31      0.0415810000
_diffrn_orient_matrix_UB_32      -0.1427637000
_diffrn_orient_matrix_UB_33      0.0388870000
_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  0.0143
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7070
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.143
_diffrn_reflns_theta_min         3.997
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.337
_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    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.886
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.351
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.00084(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0332
_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)+(0.0430P)²+1.7649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2515
_reflns_number_total             2635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02907c2.cif
_cod_data_source_block           exp_108
_cod_database_code               7130228
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C160 H104 N8 O16 '
_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 99.93
_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:
 C009(H009), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N)
;
_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 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.850
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.13748(6) 0.94362(11) 0.51607(4) 0.0386(3) Uani 1 1 d . . . . .
O002 O 0.07322(6) 0.78592(12) 0.44630(4) 0.0429(3) Uani 1 1 d . . . . .
N1 N 0.11947(6) 0.80707(12) 0.49420(5) 0.0277(2) Uani 1 1 d . . . . .
C004 C 0.23823(7) 0.00469(14) 0.69327(5) 0.0221(2) Uani 1 1 d . . . . .
C005 C 0.25642(7) 0.24163(14) 0.62789(5) 0.0214(2) Uani 1 1 d . . . . .
C006 C 0.37572(7) 0.06272(14) 0.66662(5) 0.0229(3) Uani 1 1 d . . . . .
C007 C 0.34241(7) 0.20450(13) 0.63248(5) 0.0219(2) Uani 1 1 d . . . . .
C008 C 0.20349(7) 0.14351(14) 0.65796(5) 0.0214(2) Uani 1 1 d . . . . .
C009 C 0.39926(7) 0.30231(14) 0.60409(5) 0.0241(3) Uani 1 1 d . . . . .
H009 H 0.378940 0.396858 0.581349 0.029 Uiso 1 1 calc R U . . .
C00A C 0.15569(7) 0.66159(14) 0.52781(5) 0.0233(3) Uani 1 1 d . . . . .
C00B C 0.32292(7) -0.03300(14) 0.69641(5) 0.0233(3) Uani 1 1 d . . . . .
H00B H 0.345167 -0.125882 0.719342 0.028 Uiso 1 1 calc R U . . .
C00C C 0.22156(7) 0.38923(14) 0.59245(5) 0.0218(2) Uani 1 1 d . . . . .
C00D C 0.11640(7) 0.17836(14) 0.65702(5) 0.0237(3) Uani 1 1 d . . . . .
H00D H 0.091626 0.268237 0.633533 0.028 Uiso 1 1 calc R U . . .
C00E C 0.24487(7) 0.54876(14) 0.61221(5) 0.0237(3) Uani 1 1 d . . . . .
H00E H 0.283669 0.563096 0.648198 0.028 Uiso 1 1 calc R U . . .
C00F C 0.18518(7) -0.09080(14) 0.72543(5) 0.0251(3) Uani 1 1 d . . . . .
H00F H 0.207616 -0.183766 0.748229 0.030 Uiso 1 1 calc R U . . .
C00G C 0.13134(7) 0.50601(15) 0.50654(5) 0.0259(3) Uani 1 1 d . . . . .
H00G H 0.092781 0.492715 0.470365 0.031 Uiso 1 1 calc R U . . .
C00H C 0.16466(7) 0.36969(14) 0.53935(5) 0.0250(3) Uani 1 1 d . . . . .
H00H H 0.148561 0.261797 0.525528 0.030 Uiso 1 1 calc R U . . .
C00I C 0.48164(8) 0.26250(15) 0.60907(5) 0.0272(3) Uani 1 1 d . . . . .
H00I H 0.518096 0.330274 0.590198 0.033 Uiso 1 1 calc R U . . .
C00J C 0.21221(7) 0.68631(14) 0.58005(5) 0.0243(3) Uani 1 1 d . . . . .
H00J H 0.228174 0.794604 0.593484 0.029 Uiso 1 1 calc R U . . .
C00K C 0.46241(7) 0.02444(15) 0.66982(5) 0.0268(3) Uani 1 1 d . . . . .
H00K H 0.484471 -0.070218 0.691747 0.032 Uiso 1 1 calc R U . . .
C00L C 0.06854(7) 0.08544(15) 0.68903(5) 0.0273(3) Uani 1 1 d . . . . .
H00L H 0.011127 0.112087 0.688031 0.033 Uiso 1 1 calc R U . . .
C00M C 0.10347(8) -0.05139(15) 0.72405(5) 0.0278(3) Uani 1 1 d . . . . .
H00M H 0.069495 -0.115055 0.746453 0.033 Uiso 1 1 calc R U . . .
C00N C 0.51404(8) 0.12077(16) 0.64213(5) 0.0291(3) Uani 1 1 d . . . . .
H00N H 0.571638 0.093482 0.644850 0.035 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
9 -3 -2 0.2767
4 -4 7 0.3130
-1 -3 11 0.3382
-9 2 4 0.3074
-3 4 -8 0.4307
9 0 -10 0.2153
-8 0 -7 0.2194
1 5 -4 0.5050
8 0 7 0.1854
8 3 4 0.3239
-7 -4 -2 0.3752
8 -1 8 0.2155
1 -5 6 0.3653
-8 -2 -5 0.2947
0 0 14 0.1620
0 0 -14 0.1818
5 -5 -4 0.3535
5 -5 0 0.3359
-4 4 8 0.3533
2 -3 11 0.2673
-10 0 1 0.1954
10 -1 0 0.1895
10 0 -1 0.1776
10 2 -4 0.2958
4 4 -8 0.4510
3 3 9 0.2977
1 -5 1 0.3588
-1 -5 -3 0.3593
-4 -3 -10 0.2912
-1 0 -14 0.1776
4 3 -12 0.3667
10 0 -4 0.1813
10 0 2 0.1686
-8 0 11 0.2429
-4 -2 13 0.3063
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 C00A 117.79(10) . . ?
O002 N1 O001 123.57(10) . . ?
O002 N1 C00A 118.65(10) . . ?
C00B C004 C008 119.83(10) . . ?
C00B C004 C00F 121.09(10) . . ?
C00F C004 C008 119.07(10) . . ?
C007 C005 C008 120.49(10) . . ?
C007 C005 C00C 119.77(10) . . ?
C008 C005 C00C 119.70(10) . . ?
C00B C006 C007 119.38(10) . . ?
C00B C006 C00K 121.53(10) . . ?
C00K C006 C007 119.09(10) . . ?
C005 C007 C006 119.64(10) . . ?
C005 C007 C009 122.76(10) . . ?
C009 C007 C006 117.60(10) . . ?
C005 C008 C004 119.18(10) . . ?
C005 C008 C00D 123.21(10) . . ?
C00D C008 C004 117.58(10) . . ?
C007 C009 H009 119.4 . . ?
C00I C009 C007 121.29(11) . . ?
C00I C009 H009 119.4 . . ?
C00G C00A N1 118.90(10) . . ?
C00G C00A C00J 122.64(10) . . ?
C00J C00A N1 118.46(10) . . ?
C004 C00B C006 121.44(10) . . ?
C004 C00B H00B 119.3 . . ?
C006 C00B H00B 119.3 . . ?
C00E C00C C005 120.56(10) . . ?
C00H C00C C005 120.45(10) . . ?
C00H C00C C00E 118.99(10) . . ?
C008 C00D H00D 119.3 . . ?
C00L C00D C008 121.33(11) . . ?
C00L C00D H00D 119.3 . . ?
C00C C00E H00E 119.5 . . ?
C00J C00E C00C 120.99(10) . . ?
C00J C00E H00E 119.5 . . ?
C004 C00F H00F 119.4 . . ?
C00M C00F C004 121.27(11) . . ?
C00M C00F H00F 119.4 . . ?
C00A C00G H00G 120.8 . . ?
C00A C00G C00H 118.35(10) . . ?
C00H C00G H00G 120.8 . . ?
C00C C00H H00H 119.6 . . ?
C00G C00H C00C 120.83(11) . . ?
C00G C00H H00H 119.6 . . ?
C009 C00I H00I 119.6 . . ?
C009 C00I C00N 120.89(11) . . ?
C00N C00I H00I 119.6 . . ?
C00A C00J C00E 118.21(10) . . ?
C00A C00J H00J 120.9 . . ?
C00E C00J H00J 120.9 . . ?
C006 C00K H00K 119.4 . . ?
C00N C00K C006 121.28(11) . . ?
C00N C00K H00K 119.4 . . ?
C00D C00L H00L 119.6 . . ?
C00D C00L C00M 120.75(11) . . ?
C00M C00L H00L 119.6 . . ?
C00F C00M C00L 119.99(11) . . ?
C00F C00M H00M 120.0 . . ?
C00L C00M H00M 120.0 . . ?
C00I C00N H00N 120.1 . . ?
C00K C00N C00I 119.83(11) . . ?
C00K C00N H00N 120.1 . . ?
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 1.2263(13) . ?
O002 N1 1.2225(14) . ?
N1 C00A 1.4707(14) . ?
C004 C008 1.4384(15) . ?
C004 C00B 1.3942(16) . ?
C004 C00F 1.4279(16) . ?
C005 C007 1.4109(16) . ?
C005 C008 1.4112(16) . ?
C005 C00C 1.4965(15) . ?
C006 C007 1.4377(15) . ?
C006 C00B 1.3954(16) . ?
C006 C00K 1.4266(16) . ?
C007 C009 1.4329(16) . ?
C008 C00D 1.4330(16) . ?
C009 H009 0.9500 . ?
C009 C00I 1.3585(17) . ?
C00A C00G 1.3827(16) . ?
C00A C00J 1.3849(16) . ?
C00B H00B 0.9500 . ?
C00C C00E 1.3986(16) . ?
C00C C00H 1.3971(16) . ?
C00D H00D 0.9500 . ?
C00D C00L 1.3589(17) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.3864(16) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.3549(17) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.3886(16) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00N 1.4219(18) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00N 1.3589(18) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.4236(17) . ?
C00M H00M 0.9500 . ?
C00N H00N 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 C00A C00G 175.07(11) . . . . ?
O001 N1 C00A C00J -4.16(16) . . . . ?
O002 N1 C00A C00G -4.83(16) . . . . ?
O002 N1 C00A C00J 175.94(11) . . . . ?
N1 C00A C00G C00H -178.68(10) . . . . ?
N1 C00A C00J C00E 178.73(10) . . . . ?
C004 C008 C00D C00L 1.02(16) . . . . ?
C004 C00F C00M C00L 1.35(18) . . . . ?
C005 C007 C009 C00I -179.54(10) . . . . ?
C005 C008 C00D C00L -176.71(10) . . . . ?
C005 C00C C00E C00J -179.28(10) . . . . ?
C005 C00C C00H C00G 179.33(10) . . . . ?
C006 C007 C009 C00I 0.16(16) . . . . ?
C006 C00K C00N C00I -0.16(18) . . . . ?
C007 C005 C008 C004 -0.18(15) . . . . ?
C007 C005 C008 C00D 177.51(10) . . . . ?
C007 C005 C00C C00E -66.83(14) . . . . ?
C007 C005 C00C C00H 113.69(12) . . . . ?
C007 C006 C00B C004 0.74(16) . . . . ?
C007 C006 C00K C00N 1.08(17) . . . . ?
C007 C009 C00I C00N 0.77(17) . . . . ?
C008 C004 C00B C006 0.94(16) . . . . ?
C008 C004 C00F C00M -1.11(16) . . . . ?
C008 C005 C007 C006 1.86(16) . . . . ?
C008 C005 C007 C009 -178.45(10) . . . . ?
C008 C005 C00C C00E 111.26(12) . . . . ?
C008 C005 C00C C00H -68.22(14) . . . . ?
C008 C00D C00L C00M -0.81(17) . . . . ?
C009 C00I C00N C00K -0.78(18) . . . . ?
C00A C00G C00H C00C -0.19(17) . . . . ?
C00B C004 C008 C005 -1.23(15) . . . . ?
C00B C004 C008 C00D -179.05(10) . . . . ?
C00B C004 C00F C00M 177.86(11) . . . . ?
C00B C006 C007 C005 -2.14(15) . . . . ?
C00B C006 C007 C009 178.15(10) . . . . ?
C00B C006 C00K C00N -178.12(11) . . . . ?
C00C C005 C007 C006 179.93(9) . . . . ?
C00C C005 C007 C009 -0.38(16) . . . . ?
C00C C005 C008 C004 -178.26(9) . . . . ?
C00C C005 C008 C00D -0.56(16) . . . . ?
C00C C00E C00J C00A 0.10(17) . . . . ?
C00D C00L C00M C00F -0.39(18) . . . . ?
C00E C00C C00H C00G -0.16(17) . . . . ?
C00F C004 C008 C005 177.75(10) . . . . ?
C00F C004 C008 C00D -0.07(15) . . . . ?
C00F C004 C00B C006 -178.02(10) . . . . ?
C00G C00A C00J C00E -0.48(17) . . . . ?
C00H C00C C00E C00J 0.20(17) . . . . ?
C00J C00A C00G C00H 0.52(17) . . . . ?
C00K C006 C007 C005 178.64(10) . . . . ?
C00K C006 C007 C009 -1.07(15) . . . . ?
C00K C006 C00B C004 179.94(10) . . . . ?
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
8.8465 -2.8319 -1.5963 -0.1630 -0.6850 0.7101
4.0420 -3.9447 6.8922 -0.0066 -0.0384 0.9992
-0.7953 -3.4803 10.8822 0.1102 0.4485 0.8870
-9.4122 2.2039 4.0245 0.1941 0.8126 -0.5495
-2.7577 3.9199 -8.2347 -0.0269 -0.1011 -0.9945
8.8639 -0.0780 -9.5335 -0.2339 -0.9722 0.0090
-8.2139 -0.1219 -7.2068 -0.6327 0.4841 -0.6044
0.8728 5.0204 -4.3051 0.4192 -0.3247 -0.8479
8.2998 0.4412 6.9602 0.6617 -0.5065 0.5528
7.5959 3.0689 3.6710 0.7929 -0.6090 0.0205
-6.6311 -3.8797 -1.9889 -0.7766 0.5972 0.2008
7.5804 -1.1010 7.8798 0.4986 -0.3806 0.7788
0.8852 -4.7894 5.6400 -0.2694 0.2099 0.9399
-8.1910 -2.0925 -5.1908 -0.7695 0.5903 -0.2437
-0.1814 -0.0712 14.3870 0.7264 0.3955 0.5621
0.2855 -0.0371 -14.4062 -0.7375 -0.4015 -0.5430
4.5125 -4.6449 -3.6517 -0.6210 -0.3348 0.7087
4.5203 -4.7255 0.3549 -0.4244 -0.2277 0.8764
-4.0422 4.0744 8.0400 0.7911 0.4278 -0.4371
2.4626 -2.7741 11.2150 0.3117 0.1716 0.9345
-10.4654 -0.0431 1.1448 -0.2608 0.8855 -0.3845
10.2523 -0.6895 0.2816 0.2382 -0.8101 0.5357
10.4488 -0.0936 -0.8810 0.2572 -0.8734 0.4136
9.7169 1.7822 -4.4034 0.2835 -0.9587 -0.0216
3.6051 4.1084 -8.2433 0.1869 -0.6259 -0.7572
3.3455 3.4638 9.0689 0.9914 -0.1310 -0.0027
1.3418 -5.1879 1.2450 -0.5307 0.0681 0.8448
-0.6088 -5.0990 -3.2757 -0.8111 0.1058 0.5753
-4.0406 -2.5769 -10.3688 -0.9706 0.1288 -0.2033
-0.6720 -0.1226 -14.1779 -0.7650 -0.3149 -0.5618
3.8653 2.6829 -11.9690 -0.1715 -0.7054 -0.6877
10.3795 -0.1466 -4.2463 0.0754 -0.9548 0.2874
10.0049 -0.0314 2.2357 0.4119 -0.7569 0.5074
-7.8464 -0.0608 11.1699 0.3317 0.9361 0.1168
-3.6892 -2.3673 12.5579 0.2458 0.6977 0.6729
