#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:49:52 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300408 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134578.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_7134578
loop_
_publ_author_name
'Tanioka, Masaru'
'Kitamura, Fumino'
'Oyama, Masaya'
'Chen, Shiyu'
'Ohishi, Yuki'
'Yamada, Tsuyoshi'
'Matsuya, Yuji'
_publ_section_title
;
 Design strategy for tautomerization-based small panchromatic molecules
;
_journal_issue                   51
_journal_name_full               'Chemical Communications'
_journal_page_first              9298
_journal_page_last               9301
_journal_paper_doi               10.1039/D5CC01507C
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '2(C H Cl3), C24 H19 N O4'
_chemical_formula_sum            'C26 H21 Cl6 N O4'
_chemical_formula_weight         624.14
_chemical_name_common            'compound 2'
_chemical_name_systematic        'bridged rhodol'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-19 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0040(6)
_cell_length_b                   7.00530(10)
_cell_length_c                   31.8407(7)
_cell_measurement_reflns_used    8109
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      67.9070
_cell_measurement_theta_min      2.7290
_cell_volume                     5354.18(19)
_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 1.5 (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      103.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  21.00   0.50   10.25    --  -41.44  58.00  28.00   98
  2  ω    -24.00   1.00   0.50   10.25    --  -41.44  72.00 161.00   50
  3  ω    -56.00 -28.00   0.50   40.98    --  -95.43  58.00  28.00   56
  4  ω    -47.00   4.00   0.50   10.25    --  -41.44  94.00-101.00  102
  5  ω    -53.00 -23.00   0.50   40.98    --  -95.43  94.00-101.00   60
  6  ω    -28.00  29.00   0.50   10.25    --  -41.44  21.00-180.00  114
  7  ω    -24.00  41.00   0.50   10.25    --   41.75 -43.00 -60.00  130
  8  ω     -7.00  19.00   0.50   10.25    --   41.75 -58.00-112.00   52
  9  ω     29.00  57.00   0.50   40.98    --   95.75 -50.00 -90.00   56
 10  ω     31.00  76.00   0.50   40.98    --   95.75 -68.00 -30.00   90
 11  ω     30.00  57.00   0.50   40.98    --   95.75 -50.00  30.00   54
 12  ω     35.00  62.00   0.50   40.98    --   95.75 -59.00  60.00   54
 13  ω     29.00  54.00   0.50   40.98    --   95.75 -50.00 120.00   50
 14  ω     29.00  57.00   0.50   40.98    --   95.75 -50.00  90.00   56
 15  ω     81.00 106.00   0.50   40.98    --   95.75 -94.00 147.00   50
 16  ω     50.00  76.00   0.50   40.98    --   95.75 -94.00 147.00   52
 17  ω    122.00 160.00   0.50   40.98    --   95.75  33.00  90.00   76
 18  ω     88.00 158.00   0.50   40.98    --   95.75  72.00 161.00  140
 19  ω     84.00 112.00   0.50   40.98    --   95.75  33.00  90.00   56
 20  ω     64.00  90.00   0.50   10.25    --   41.75  72.00 161.00   52
 21  ω     40.00  65.00   0.50   10.25    --   41.75  58.00  28.00   50
 22  ω     32.00  57.00   0.50   40.98    --   95.75 -50.00-180.00   50
 23  ω    -53.00 -28.00   0.50   10.25    --  -41.44 -72.00  31.00   50
 24  ω    -89.00 -64.00   0.50   10.25    --  -41.44 -58.00-112.00   50
 25  ω   -121.00 -96.00   0.50   40.98    --  -95.43 -58.00-112.00   50
 26  ω   -109.00 -83.00   0.50   10.25    --  -41.44-138.00 -30.00   52
 27  ω    -90.00 -65.00   0.50   10.25    --  -41.44-138.00  60.00   50
 28  ω     -1.00  24.00   0.50   10.25    --   41.75 -94.00 147.00   50
 29  ω    -83.00 -58.00   0.50   40.98    --  -95.43  72.00 161.00   50
 30  ω    -76.00 -31.00   0.50   40.98    --  -95.43  68.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            17269
_diffrn_reflns_point_group_measured_fraction_full 0.784
_diffrn_reflns_point_group_measured_fraction_max 0.776
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.494
_diffrn_reflns_theta_min         2.776
_exptl_absorpt_coefficient_mu    6.153
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.897
_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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/Et2O'
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 2122 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.139(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0863
_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)+(0.1782P)²+2.3647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2397
_reflns_Friedel_coverage         0.549
_reflns_Friedel_fraction_full    0.569
_reflns_Friedel_fraction_max     0.561
_reflns_number_gt                6875
_reflns_number_total             7655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01507c4.cif
_cod_data_source_block           exp_121
_cod_depositor_comments
'Adding full bibliography for 7134578--7134579.cif.'
_cod_database_code               7134578
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H N O Cl'
_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
;
01e9505d364543f3bb1259de83aa84d8fb793c
;
_olex2_refinement_description
;
1. Restrained distances
 C2-Cl6 = C2-Cl4 = C2-Cl5
 1.78 with sigma of 0.02
 C1-Cl2 = C1-Cl3 = C1-Cl1
 1.78 with sigma of 0.02
 C2-Cl6 \\sim C2-Cl4 \\sim C2-Cl5
 with sigma of 0.02
 Cl6-Cl4 \\sim Cl4-Cl5 \\sim Cl5-Cl6
 with sigma of 0.04
 C2-Cl6 \\sim C2'-Cl6'
 with sigma of 0.02
 C2-Cl4 \\sim C2'-Cl4'
 with sigma of 0.02
 C2-Cl5 \\sim C2'-Cl5'
 with sigma of 0.02
 Cl6-Cl4 \\sim Cl6'-Cl4'
 with sigma of 0.04
 Cl6-Cl5 \\sim Cl6'-Cl5'
 with sigma of 0.04
 Cl4-Cl5 \\sim Cl4'-Cl5'
 with sigma of 0.04
 C1-Cl2 \\sim C1-Cl3 \\sim C1-Cl1
 with sigma of 0.02
 Cl2-Cl3 \\sim Cl3-Cl1 \\sim Cl1-Cl2
 with sigma of 0.04
 C1-Cl2 \\sim C1'-Cl2'
 with sigma of 0.02
 C1-Cl3 \\sim C1'-Cl3'
 with sigma of 0.02
 C1-Cl1 \\sim C1'-Cl1'
 with sigma of 0.02
 Cl2-Cl3 \\sim Cl2'-Cl3'
 with sigma of 0.04
 Cl2-Cl1 \\sim Cl2'-Cl1'
 with sigma of 0.04
 Cl3-Cl1 \\sim Cl3'-Cl1'
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C2 \\sim Cl4 \\sim Cl5 \\sim Cl6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C2' \\sim Cl4' \\sim Cl5' \\sim Cl6' \\sim C2 \\sim Cl4 \\sim Cl5 \\sim Cl6:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim Cl1 \\sim Cl2 \\sim Cl3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C1 \\sim Cl1 \\sim Cl2 \\sim Cl3 \\sim C1' \\sim Cl1' \\sim Cl2' \\sim Cl3':
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Rigid body (RIGU) restrains
 C2, Cl4, Cl5, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2', Cl4', Cl5', Cl6', C2, Cl4, Cl5, Cl6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, Cl1, Cl2, Cl3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, Cl1, Cl2, Cl3, C1', Cl1', Cl2', Cl3'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(Cl4')=Sof(C2')=Sof(H2')=Sof(Cl6')=Sof(Cl5')=1-FVAR(1)
 Sof(C2)=Sof(H2)=Sof(Cl6)=Sof(Cl4)=Sof(Cl5)=FVAR(1)
 Sof(C1')=Sof(H1')=Sof(Cl2')=Sof(Cl1')=Sof(Cl3')=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(Cl2)=Sof(Cl3)=Sof(Cl1)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C2(H2), C2'(H2'), C1(H1), C1'(H1')
5.b Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C23A(H23A,H23B), C21B(H21C,H21D), C23B(H23C,H23D)
5.c Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C2A(H2AA), C18B(H18B), C2B(H2B), C15A(H15A), C16A(H16A), C5B(H5B),
 C5A(H5A), C12A(H12A), C17B(H17B), C15B(H15B), C4B(H4B), C17A(H17A), C12B(H12B),
  C16B(H16B), C18A(H18A)
5.d Tetrahedral OH refined with riding coordinates:
 O2A(H2A)
5.e Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C24A(H24A,H24B,H24C), C24B(H24D,
 H24E,H24F)
5.f Idealised tetrahedral OH refined as rotating group:
 O3B(H3B)
;
_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 1.855
_oxdiff_exptl_absorpt_empirical_full_min 0.582
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'
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
C1 C 0.8250(5) -0.2204(17) 0.6972(4) 0.073(3) Uani 0.835(8) 1 d D U P B 1
H1 H 0.800910 -0.266257 0.673697 0.088 Uiso 0.835(8) 1 calc R U P B 1
Cl1 Cl 0.89410(18) -0.3024(8) 0.68972(14) 0.0851(15) Uani 0.835(8) 1 d D U P B 1
Cl2 Cl 0.82390(19) 0.0313(5) 0.69909(11) 0.0655(11) Uani 0.835(8) 1 d D U P B 1
Cl3 Cl 0.8000(3) -0.3093(6) 0.74494(14) 0.0753(13) Uani 0.835(8) 1 d D U P B 1
C2' C 0.5542(15) 0.708(4) 0.8025(14) 0.083(5) Uani 0.25(2) 1 d D U P A 2
H2' H 0.529817 0.722543 0.827745 0.100 Uiso 0.25(2) 1 calc R U P A 2
Cl4' Cl 0.5163(14) 0.717(5) 0.7557(11) 0.091(7) Uani 0.25(2) 1 d D U P A 2
Cl5' Cl 0.5988(11) 0.904(5) 0.7957(6) 0.096(6) Uani 0.25(2) 1 d D U P A 2
Cl6' Cl 0.5908(15) 0.491(4) 0.8024(6) 0.097(6) Uani 0.25(2) 1 d D U P A 2
C2 C 0.5468(6) 0.6675(19) 0.7982(6) 0.076(4) Uani 0.75(2) 1 d D U P A 1
H2 H 0.528457 0.711159 0.824711 0.091 Uiso 0.75(2) 1 calc R U P A 1
Cl4 Cl 0.4992(3) 0.6927(11) 0.7573(3) 0.0638(16) Uani 0.75(2) 1 d D U P A 1
Cl5 Cl 0.6075(5) 0.802(2) 0.7912(4) 0.123(3) Uani 0.75(2) 1 d D U P A 1
Cl6 Cl 0.5630(4) 0.4221(10) 0.80372(15) 0.074(2) Uani 0.75(2) 1 d D U P A 1
C1' C 0.8211(17) -0.247(4) 0.6986(18) 0.081(5) Uani 0.165(8) 1 d D U P B 2
H1' H 0.799186 -0.256985 0.671974 0.097 Uiso 0.165(8) 1 calc R U P B 2
Cl1' Cl 0.8673(12) -0.441(4) 0.6966(8) 0.107(6) Uani 0.165(8) 1 d D U P B 2
Cl2' Cl 0.8589(14) -0.034(4) 0.6933(9) 0.104(6) Uani 0.165(8) 1 d D U P B 2
Cl3' Cl 0.7717(12) -0.273(4) 0.7385(7) 0.087(6) Uani 0.165(8) 1 d D U P B 2
C3 C 0.8765(5) 0.1491(16) 0.5985(4) 0.058(3) Uani 1 1 d . . . . .
H3 H 0.855114 0.036176 0.608929 0.070 Uiso 1 1 calc R U . . .
Cl7 Cl 0.89451(17) 0.1139(4) 0.54489(11) 0.0798(9) Uani 1 1 d . . . . .
Cl8 Cl 0.83535(11) 0.3541(4) 0.60272(11) 0.0664(8) Uani 1 1 d . . . . .
Cl9 Cl 0.93748(11) 0.1768(5) 0.62826(12) 0.0699(8) Uani 1 1 d . . . . .
C4 C 0.8928(5) -0.1837(16) 0.4054(4) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.913787 -0.072453 0.393701 0.068 Uiso 1 1 calc R U . . .
Cl10 Cl 0.93327(10) -0.3895(4) 0.39891(11) 0.0608(7) Uani 1 1 d . . . . .
Cl11 Cl 0.83002(11) -0.2067(4) 0.37767(12) 0.0650(8) Uani 1 1 d . . . . .
Cl12 Cl 0.88021(15) -0.1419(4) 0.45926(10) 0.0709(8) Uani 1 1 d . . . . .
C1A C 0.6636(3) -0.2177(11) 0.4499(3) 0.0332(17) Uani 1 1 d . . . . .
C2A C 0.6745(4) -0.2270(12) 0.4080(3) 0.0394(19) Uani 1 1 d . . . . .
H2AA H 0.711805 -0.214479 0.398407 0.047 Uiso 1 1 calc R U . . .
C3A C 0.6316(4) -0.2547(10) 0.3785(3) 0.0365(18) Uani 1 1 d . . . . .
C4A C 0.5763(3) -0.2693(12) 0.3962(3) 0.0361(18) Uani 1 1 d . . . . .
H4A H 0.545678 -0.288517 0.377740 0.043 Uiso 1 1 calc R U . . .
C5A C 0.5664(4) -0.2566(11) 0.4384(3) 0.0371(18) Uani 1 1 d . . . . .
H5A H 0.529241 -0.269343 0.448247 0.045 Uiso 1 1 calc R U . . .
C6A C 0.6098(4) -0.2249(10) 0.4680(3) 0.0339(18) Uani 1 1 d . . . . .
C7A C 0.6052(4) -0.2140(10) 0.5137(3) 0.0314(17) Uani 1 1 d . . . . .
C8A C 0.6537(4) -0.2278(10) 0.5366(3) 0.0333(18) Uani 1 1 d . . . . .
C9A C 0.6542(4) -0.2458(11) 0.5813(3) 0.0329(17) Uani 1 1 d . . . . .
C10A C 0.7052(4) -0.2513(11) 0.6045(3) 0.0386(19) Uani 1 1 d . . . . .
C11A C 0.7598(4) -0.2312(11) 0.5820(3) 0.0393(19) Uani 1 1 d . . . . .
C12A C 0.7569(4) -0.2163(11) 0.5382(3) 0.0340(17) Uani 1 1 d . . . . .
H12A H 0.790717 -0.205540 0.522812 0.041 Uiso 1 1 calc R U . . .
C13A C 0.7075(4) -0.2165(10) 0.5164(3) 0.0319(17) Uani 1 1 d . . . . .
C14A C 0.5526(4) -0.1937(9) 0.5368(3) 0.0351(18) Uani 1 1 d . . . . .
C15A C 0.5037(4) -0.1320(11) 0.5181(3) 0.041(2) Uani 1 1 d . . . . .
H15A H 0.503544 -0.098908 0.489182 0.049 Uiso 1 1 calc R U . . .
C16A C 0.4545(4) -0.1183(13) 0.5417(3) 0.048(2) Uani 1 1 d . . . . .
H16A H 0.422017 -0.067064 0.528967 0.057 Uiso 1 1 calc R U . . .
C17A C 0.4525(4) -0.1776(14) 0.5829(4) 0.050(2) Uani 1 1 d . . . . .
H17A H 0.418058 -0.183363 0.597612 0.060 Uiso 1 1 calc R U . . .
C18A C 0.5017(4) -0.2283(13) 0.6022(3) 0.0411(19) Uani 1 1 d . . . . .
H18A H 0.501976 -0.262891 0.631088 0.049 Uiso 1 1 calc R U . . .
C19A C 0.5511(4) -0.2286(11) 0.5793(3) 0.0385(19) Uani 1 1 d . . . . .
C20A C 0.6044(4) -0.2612(12) 0.6038(3) 0.0380(19) Uani 1 1 d . . . . .
C21A C 0.6945(5) -0.2227(14) 0.3186(3) 0.047(2) Uani 1 1 d . . . . .
H21A H 0.713467 -0.124361 0.335797 0.057 Uiso 1 1 calc R U . . .
H21B H 0.689023 -0.169488 0.290133 0.057 Uiso 1 1 calc R U . . .
C22A C 0.7320(5) -0.3992(15) 0.3157(3) 0.057(3) Uani 1 1 d . . . . .
H22A H 0.711155 -0.504493 0.302884 0.085 Uiso 1 1 calc R U . . .
H22B H 0.744178 -0.436347 0.343891 0.085 Uiso 1 1 calc R U . . .
H22C H 0.764616 -0.369556 0.298363 0.085 Uiso 1 1 calc R U . . .
C23A C 0.5963(5) -0.3216(15) 0.3071(3) 0.052(2) Uani 1 1 d . . . . .
H23A H 0.570540 -0.412156 0.321000 0.063 Uiso 1 1 calc R U . . .
H23B H 0.613927 -0.388344 0.283172 0.063 Uiso 1 1 calc R U . . .
C24A C 0.5636(6) -0.1522(16) 0.2910(4) 0.065(3) Uani 1 1 d . . . . .
H24A H 0.540668 -0.191964 0.267020 0.097 Uiso 1 1 calc R U . . .
H24B H 0.589380 -0.051704 0.282031 0.097 Uiso 1 1 calc R U . . .
H24C H 0.539437 -0.103296 0.313331 0.097 Uiso 1 1 calc R U . . .
N1A N 0.6398(3) -0.2637(11) 0.3372(2) 0.0399(16) Uani 1 1 d . . . . .
O1A O 0.8035(3) -0.2226(9) 0.6032(2) 0.0454(15) Uani 1 1 d . . . . .
O2A O 0.7069(3) -0.2725(9) 0.6443(2) 0.0420(14) Uani 1 1 d . . . . .
H2A H 0.674310 -0.279482 0.653748 0.063 Uiso 1 1 calc R U . . .
O3A O 0.6024(3) -0.2849(9) 0.6429(2) 0.0441(15) Uani 1 1 d . . . . .
O4A O 0.7109(3) -0.1986(7) 0.47481(18) 0.0352(12) Uani 1 1 d . . . . .
C1B C 0.6037(4) 0.2871(10) 0.5507(3) 0.0350(18) Uani 1 1 d . . . . .
C2B C 0.5916(4) 0.2807(12) 0.5926(3) 0.0384(18) Uani 1 1 d . . . . .
H2B H 0.554408 0.296099 0.602163 0.046 Uiso 1 1 calc R U . . .
C3B C 0.6361(4) 0.2506(12) 0.6218(3) 0.041(2) Uani 1 1 d . . . . .
C4B C 0.6897(4) 0.2277(12) 0.6044(3) 0.042(2) Uani 1 1 d . . . . .
H4B H 0.720127 0.205889 0.622852 0.050 Uiso 1 1 calc R U . . .
C5B C 0.6997(4) 0.2354(12) 0.5631(3) 0.0368(18) Uani 1 1 d . . . . .
H5B H 0.736644 0.214612 0.553431 0.044 Uiso 1 1 calc R U . . .
C6B C 0.6571(4) 0.2736(11) 0.5328(3) 0.0339(18) Uani 1 1 d . . . . .
C7B C 0.6618(4) 0.2818(11) 0.4881(3) 0.0360(19) Uani 1 1 d . . . . .
C8B C 0.6129(3) 0.2753(10) 0.4637(3) 0.0306(16) Uani 1 1 d . . . . .
C9B C 0.6125(4) 0.2565(11) 0.4193(3) 0.0340(18) Uani 1 1 d . . . . .
C10B C 0.5620(4) 0.2588(11) 0.3960(3) 0.0386(19) Uani 1 1 d . . . . .
C11B C 0.5089(4) 0.2966(11) 0.4174(3) 0.041(2) Uani 1 1 d . . . . .
C12B C 0.5101(4) 0.3079(11) 0.4622(3) 0.0393(19) Uani 1 1 d . . . . .
H12B H 0.476237 0.323857 0.477299 0.047 Uiso 1 1 calc R U . . .
C13B C 0.5600(4) 0.2960(10) 0.4838(3) 0.0339(18) Uani 1 1 d . . . . .
C14B C 0.7158(4) 0.2911(10) 0.4646(3) 0.0363(18) Uani 1 1 d . . . . .
C15B C 0.7678(4) 0.3450(11) 0.4833(3) 0.0384(18) Uani 1 1 d . . . . .
H15B H 0.769052 0.380668 0.512098 0.046 Uiso 1 1 calc R U . . .
C16B C 0.8156(4) 0.3452(12) 0.4599(3) 0.043(2) Uani 1 1 d . . . . .
H16B H 0.849521 0.384811 0.472661 0.052 Uiso 1 1 calc R U . . .
C17B C 0.8159(4) 0.2901(14) 0.4188(4) 0.050(2) Uani 1 1 d . . . . .
H17B H 0.850190 0.279349 0.404092 0.060 Uiso 1 1 calc R U . . .
C18B C 0.7667(4) 0.2502(13) 0.3988(3) 0.045(2) Uani 1 1 d . . . . .
H18B H 0.766901 0.220941 0.369685 0.054 Uiso 1 1 calc R U . . .
C19B C 0.7161(4) 0.2521(11) 0.4207(3) 0.0370(18) Uani 1 1 d . . . . .
C20B C 0.6651(4) 0.2348(12) 0.3981(3) 0.041(2) Uani 1 1 d . . . . .
C21B C 0.5717(4) 0.2906(16) 0.6825(3) 0.049(2) Uani 1 1 d . . . . .
H21C H 0.577346 0.350114 0.710335 0.059 Uiso 1 1 calc R U . . .
H21D H 0.552667 0.384806 0.664286 0.059 Uiso 1 1 calc R U . . .
C22B C 0.5359(5) 0.1215(18) 0.6872(4) 0.059(3) Uani 1 1 d . . . . .
H22D H 0.532004 0.057367 0.660017 0.088 Uiso 1 1 calc R U . . .
H22E H 0.499063 0.161067 0.697284 0.088 Uiso 1 1 calc R U . . .
H22F H 0.552678 0.033489 0.707510 0.088 Uiso 1 1 calc R U . . .
C23B C 0.6701(5) 0.180(2) 0.6943(4) 0.065(3) Uani 1 1 d . . . . .
H23C H 0.695215 0.087662 0.680104 0.078 Uiso 1 1 calc R U . . .
H23D H 0.652084 0.112959 0.718078 0.078 Uiso 1 1 calc R U . . .
C24B C 0.7038(6) 0.3448(17) 0.7107(4) 0.069(3) Uani 1 1 d . . . . .
H24D H 0.724968 0.402178 0.687578 0.104 Uiso 1 1 calc R U . . .
H24E H 0.729612 0.299286 0.732315 0.104 Uiso 1 1 calc R U . . .
H24F H 0.678748 0.440504 0.722804 0.104 Uiso 1 1 calc R U . . .
N1B N 0.6266(4) 0.2444(13) 0.6641(3) 0.0489(19) Uani 1 1 d . . . . .
O1B O 0.4658(3) 0.3127(9) 0.3958(2) 0.0459(15) Uani 1 1 d . . . . .
O2B O 0.5623(3) 0.2359(9) 0.3563(2) 0.0440(15) Uani 1 1 d . . . . .
O3B O 0.6659(3) 0.2065(9) 0.3577(2) 0.0443(15) Uani 1 1 d . . . . .
H3B H 0.633118 0.193622 0.348864 0.066 Uiso 1 1 calc R U . . .
O4B O 0.5570(2) 0.3131(8) 0.52580(18) 0.0343(12) Uani 1 1 d . . . . .
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'
Cl Cl 0.3639 0.7018 '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
-1 11 4 0.0678
-16 0 0 0.0609
-3 -20 0 0.0335
11 -4 3 0.1008
2 20 -1 0.0101
1 4 -4 0.0444
14 -8 0 0.0588
-7 18 0 0.0337
14 9 0 0.0540
-1 -13 -4 0.0411
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
Cl1 C1 H1 109.7 . . ?
Cl2 C1 H1 109.7 . . ?
Cl2 C1 Cl1 110.1(7) . . ?
Cl3 C1 H1 109.7 . . ?
Cl3 C1 Cl1 108.9(7) . . ?
Cl3 C1 Cl2 108.7(7) . . ?
Cl4' C2' H2' 112.2 . . ?
Cl4' C2' Cl5' 100.8(19) . . ?
Cl4' C2' Cl6' 107(2) . . ?
Cl5' C2' H2' 112.2 . . ?
Cl5' C2' Cl6' 112(2) . . ?
Cl6' C2' H2' 112.2 . . ?
Cl4 C2 H2 108.0 . . ?
Cl4 C2 Cl5 113.4(9) . . ?
Cl4 C2 Cl6 108.4(8) . . ?
Cl5 C2 H2 108.0 . . ?
Cl5 C2 Cl6 110.7(9) . . ?
Cl6 C2 H2 108.0 . . ?
Cl1' C1' H1' 104.5 . . ?
Cl2' C1' H1' 104.5 . . ?
Cl2' C1' Cl1' 109(2) . . ?
Cl3' C1' H1' 104.5 . . ?
Cl3' C1' Cl1' 112(2) . . ?
Cl3' C1' Cl2' 121(3) . . ?
Cl7 C3 H3 109.6 . . ?
Cl8 C3 H3 109.6 . . ?
Cl8 C3 Cl7 109.0(7) . . ?
Cl8 C3 Cl9 109.8(6) . . ?
Cl9 C3 H3 109.6 . . ?
Cl9 C3 Cl7 109.3(6) . . ?
Cl10 C4 H4 108.5 . . ?
Cl10 C4 Cl11 110.0(7) . . ?
Cl10 C4 Cl12 110.2(6) . . ?
Cl11 C4 H4 108.5 . . ?
Cl11 C4 Cl12 110.9(6) . . ?
Cl12 C4 H4 108.5 . . ?
C2A C1A C6A 124.9(8) . . ?
C2A C1A O4A 114.0(8) . . ?
O4A C1A C6A 121.1(8) . . ?
C1A C2A H2AA 119.3 . . ?
C1A C2A C3A 121.3(9) . . ?
C3A C2A H2AA 119.3 . . ?
C2A C3A C4A 115.0(8) . . ?
N1A C3A C2A 123.8(9) . . ?
N1A C3A C4A 121.1(8) . . ?
C3A C4A H4A 118.7 . . ?
C5A C4A C3A 122.5(8) . . ?
C5A C4A H4A 118.7 . . ?
C4A C5A H5A 118.9 . . ?
C4A C5A C6A 122.3(8) . . ?
C6A C5A H5A 118.9 . . ?
C1A C6A C5A 113.8(8) . . ?
C1A C6A C7A 118.1(8) . . ?
C5A C6A C7A 127.8(8) . . ?
C6A C7A C14A 124.6(8) . . ?
C8A C7A C6A 117.4(8) . . ?
C8A C7A C14A 118.0(8) . . ?
C7A C8A C9A 122.8(8) . . ?
C7A C8A C13A 121.0(8) . . ?
C9A C8A C13A 116.1(8) . . ?
C8A C9A C10A 121.7(8) . . ?
C20A C9A C8A 120.6(8) . . ?
C20A C9A C10A 117.7(8) . . ?
C9A C10A C11A 119.8(8) . . ?
O2A C10A C9A 122.9(9) . . ?
O2A C10A C11A 117.3(8) . . ?
C12A C11A C10A 116.1(8) . . ?
O1A C11A C10A 118.5(8) . . ?
O1A C11A C12A 125.3(9) . . ?
C11A C12A H12A 118.5 . . ?
C13A C12A C11A 123.0(8) . . ?
C13A C12A H12A 118.5 . . ?
C12A C13A C8A 123.2(8) . . ?
O4A C13A C8A 120.1(7) . . ?
O4A C13A C12A 116.7(8) . . ?
C15A C14A C7A 123.0(8) . . ?
C19A C14A C7A 119.8(8) . . ?
C19A C14A C15A 117.2(9) . . ?
C14A C15A H15A 119.9 . . ?
C14A C15A C16A 120.3(9) . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A H16A 119.3 . . ?
C17A C16A C15A 121.3(9) . . ?
C17A C16A H16A 119.3 . . ?
C16A C17A H17A 120.9 . . ?
C16A C17A C18A 118.1(9) . . ?
C18A C17A H17A 120.9 . . ?
C17A C18A H18A 120.1 . . ?
C17A C18A C19A 119.7(10) . . ?
C19A C18A H18A 120.1 . . ?
C14A C19A C18A 122.6(9) . . ?
C14A C19A C20A 120.8(8) . . ?
C18A C19A C20A 116.5(8) . . ?
C9A C20A C19A 116.4(8) . . ?
O3A C20A C9A 123.4(8) . . ?
O3A C20A C19A 119.9(8) . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
N1A C21A H21A 109.0 . . ?
N1A C21A H21B 109.0 . . ?
N1A C21A C22A 113.1(8) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
H23A C23A H23B 107.9 . . ?
C24A C23A H23A 109.2 . . ?
C24A C23A H23B 109.2 . . ?
N1A C23A H23A 109.2 . . ?
N1A C23A H23B 109.2 . . ?
N1A C23A C24A 111.9(9) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C3A N1A C21A 121.4(8) . . ?
C3A N1A C23A 123.4(8) . . ?
C21A N1A C23A 115.1(8) . . ?
C10A O2A H2A 109.5 . . ?
C13A O4A C1A 120.5(7) . . ?
C2B C1B C6B 125.9(8) . . ?
C2B C1B O4B 113.1(8) . . ?
O4B C1B C6B 121.0(7) . . ?
C1B C2B H2B 120.6 . . ?
C1B C2B C3B 118.8(9) . . ?
C3B C2B H2B 120.6 . . ?
C4B C3B C2B 116.2(9) . . ?
N1B C3B C2B 121.4(9) . . ?
N1B C3B C4B 122.4(8) . . ?
C3B C4B H4B 118.5 . . ?
C5B C4B C3B 123.0(9) . . ?
C5B C4B H4B 118.5 . . ?
C4B C5B H5B 118.6 . . ?
C4B C5B C6B 122.8(9) . . ?
C6B C5B H5B 118.6 . . ?
C1B C6B C5B 113.0(8) . . ?
C1B C6B C7B 118.2(7) . . ?
C7B C6B C5B 128.5(8) . . ?
C6B C7B C14B 124.6(8) . . ?
C8B C7B C6B 118.9(8) . . ?
C8B C7B C14B 116.5(8) . . ?
C7B C8B C9B 123.9(8) . . ?
C7B C8B C13B 119.3(8) . . ?
C9B C8B C13B 116.7(7) . . ?
C8B C9B C10B 121.6(8) . . ?
C8B C9B C20B 118.1(8) . . ?
C10B C9B C20B 120.3(8) . . ?
C9B C10B C11B 120.0(8) . . ?
O2B C10B C9B 120.7(9) . . ?
O2B C10B C11B 119.3(9) . . ?
C12B C11B C10B 117.2(8) . . ?
O1B C11B C10B 118.7(9) . . ?
O1B C11B C12B 124.0(9) . . ?
C11B C12B H12B 119.7 . . ?
C13B C12B C11B 120.6(9) . . ?
C13B C12B H12B 119.7 . . ?
C12B C13B C8B 123.6(8) . . ?
O4B C13B C8B 120.1(7) . . ?
O4B C13B C12B 116.3(8) . . ?
C15B C14B C7B 123.8(8) . . ?
C19B C14B C7B 119.0(8) . . ?
C19B C14B C15B 117.1(8) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B C14B 120.3(8) . . ?
C16B C15B H15B 119.9 . . ?
C15B C16B H16B 119.1 . . ?
C17B C16B C15B 121.7(9) . . ?
C17B C16B H16B 119.1 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 119.9(9) . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B H18B 119.5 . . ?
C17B C18B C19B 121.0(9) . . ?
C19B C18B H18B 119.5 . . ?
C18B C19B C14B 119.5(9) . . ?
C18B C19B C20B 119.6(9) . . ?
C20B C19B C14B 120.5(8) . . ?
C19B C20B C9B 120.5(8) . . ?
O3B C20B C9B 119.5(9) . . ?
O3B C20B C19B 119.9(8) . . ?
H21C C21B H21D 107.8 . . ?
C22B C21B H21C 109.0 . . ?
C22B C21B H21D 109.0 . . ?
C22B C21B N1B 112.7(9) . . ?
N1B C21B H21C 109.0 . . ?
N1B C21B H21D 109.0 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
H23C C23B H23D 108.0 . . ?
C24B C23B H23C 109.3 . . ?
C24B C23B H23D 109.3 . . ?
N1B C23B H23C 109.3 . . ?
N1B C23B H23D 109.3 . . ?
N1B C23B C24B 111.4(11) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C3B N1B C21B 122.2(8) . . ?
C3B N1B C23B 121.9(9) . . ?
C21B N1B C23B 115.8(9) . . ?
C20B O3B H3B 109.5 . . ?
C13B O4B C1B 120.9(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
C1 H1 1.0000 . ?
C1 Cl1 1.770(12) . ?
C1 Cl2 1.764(12) . ?
C1 Cl3 1.749(12) . ?
C2' H2' 1.0000 . ?
C2' Cl5' 1.75(2) . ?
C2' Cl6' 1.76(2) . ?
Cl4' C2' 1.75(2) . ?
C2 H2 1.0000 . ?
C2 Cl4 1.742(12) . ?
C2 Cl5 1.749(12) . ?
C2 Cl6 1.771(12) . ?
C1' H1' 1.0000 . ?
C1' Cl1' 1.75(2) . ?
C1' Cl2' 1.75(2) . ?
C1' Cl3' 1.75(2) . ?
C3 H3 1.0000 . ?
Cl7 C3 1.777(14) . ?
Cl8 C3 1.747(12) . ?
Cl9 C3 1.756(11) . ?
C4 H4 1.0000 . ?
Cl10 C4 1.751(11) . ?
Cl11 C4 1.753(12) . ?
Cl12 C4 1.766(13) . ?
C1A C2A 1.363(13) . ?
C1A C6A 1.415(12) . ?
C2A H2AA 0.9500 . ?
C3A C2A 1.406(13) . ?
C3A C4A 1.445(13) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.368(13) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.423(12) . ?
C7A C6A 1.463(12) . ?
C7A C8A 1.376(12) . ?
C7A C14A 1.469(13) . ?
C8A C9A 1.428(12) . ?
C9A C10A 1.431(13) . ?
C9A C20A 1.399(13) . ?
C10A C11A 1.502(14) . ?
C12A C11A 1.399(13) . ?
C12A H12A 0.9500 . ?
C13A C8A 1.446(13) . ?
C13A C12A 1.374(12) . ?
C14A C15A 1.384(13) . ?
C14A C19A 1.374(13) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.403(13) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.378(15) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.380(15) . ?
C18A H18A 0.9500 . ?
C19A C18A 1.393(13) . ?
C20A C19A 1.516(13) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.532(15) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.514(15) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
N1A C3A 1.330(12) . ?
N1A C21A 1.469(14) . ?
N1A C23A 1.474(13) . ?
O1A C11A 1.248(11) . ?
O2A C10A 1.275(11) . ?
O2A H2A 0.8400 . ?
O3A C20A 1.256(12) . ?
O4A C1A 1.391(10) . ?
O4A C13A 1.333(10) . ?
C1B C2B 1.367(13) . ?
C1B C6B 1.407(13) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.431(13) . ?
C3B C4B 1.411(15) . ?
C3B N1B 1.366(14) . ?
C4B H4B 0.9500 . ?
C5B C4B 1.339(13) . ?
C5B H5B 0.9500 . ?
C6B C5B 1.431(13) . ?
C6B C7B 1.426(13) . ?
C8B C7B 1.410(12) . ?
C8B C13B 1.430(12) . ?
C9B C8B 1.421(13) . ?
C10B C9B 1.422(13) . ?
C10B C11B 1.468(14) . ?
C11B C12B 1.429(14) . ?
C12B H12B 0.9500 . ?
C13B C12B 1.384(13) . ?
C14B C7B 1.499(12) . ?
C14B C15B 1.433(13) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.368(13) . ?
C16B H16B 0.9500 . ?
C17B C16B 1.365(15) . ?
C17B H17B 0.9500 . ?
C18B C17B 1.372(16) . ?
C18B H18B 0.9500 . ?
C19B C14B 1.426(13) . ?
C19B C18B 1.399(13) . ?
C20B C9B 1.438(13) . ?
C20B C19B 1.425(14) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.472(16) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.506(18) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
N1B C21B 1.477(13) . ?
N1B C23B 1.491(14) . ?
O1B C11B 1.248(12) . ?
O2B C10B 1.274(11) . ?
O3B C20B 1.301(11) . ?
O3B H3B 0.8400 . ?
O4B C1B 1.384(10) . ?
O4B C13B 1.345(10) . ?
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
C1A O4A C13A C8A -9.1(10) . . . . ?
C1A O4A C13A C12A 173.1(6) . . . . ?
C2A C1A C6A C5A 4.1(12) . . . . ?
C2A C1A C6A C7A 179.7(7) . . . . ?
C2A C3A C4A C5A 0.2(11) . . . . ?
C3A C4A C5A C6A 1.0(12) . . . . ?
C3A N1A C21A C22A 88.7(10) . . . . ?
C3A N1A C23A C24A 91.2(12) . . . . ?
C4A C3A C2A C1A 0.8(11) . . . . ?
C4A C5A C6A C1A -3.0(11) . . . . ?
C4A C5A C6A C7A -178.0(8) . . . . ?
C6A C1A C2A C3A -3.2(13) . . . . ?
C6A C7A C8A C9A -171.1(7) . . . . ?
C6A C7A C8A C13A 11.6(10) . . . . ?
C6A C7A C14A C15A -17.9(11) . . . . ?
C6A C7A C14A C19A 165.0(7) . . . . ?
C7A C8A C9A C10A -177.1(7) . . . . ?
C7A C8A C9A C20A 3.6(11) . . . . ?
C7A C14A C15A C16A 179.0(7) . . . . ?
C7A C14A C19A C18A -174.2(7) . . . . ?
C7A C14A C19A C20A 8.6(11) . . . . ?
C8A C7A C6A C1A -10.0(10) . . . . ?
C8A C7A C6A C5A 164.9(7) . . . . ?
C8A C7A C14A C15A 163.5(7) . . . . ?
C8A C7A C14A C19A -13.6(10) . . . . ?
C8A C9A C10A C11A 2.1(11) . . . . ?
C8A C9A C10A O2A -178.0(7) . . . . ?
C8A C9A C20A C19A -8.6(11) . . . . ?
C8A C9A C20A O3A 177.1(8) . . . . ?
C8A C13A C12A C11A 1.4(12) . . . . ?
C9A C10A C11A C12A -2.7(11) . . . . ?
C9A C10A C11A O1A 174.9(7) . . . . ?
C9A C20A C19A C14A 2.5(11) . . . . ?
C9A C20A C19A C18A -174.9(7) . . . . ?
C10A C9A C20A C19A 172.1(7) . . . . ?
C10A C9A C20A O3A -2.1(12) . . . . ?
C12A C13A C8A C7A 175.4(7) . . . . ?
C12A C13A C8A C9A -2.1(11) . . . . ?
C13A C8A C9A C10A 0.3(10) . . . . ?
C13A C8A C9A C20A -178.9(7) . . . . ?
C13A C12A C11A C10A 1.0(11) . . . . ?
C13A C12A C11A O1A -176.4(7) . . . . ?
C13A O4A C1A C2A -169.9(7) . . . . ?
C13A O4A C1A C6A 10.5(10) . . . . ?
C14A C7A C6A C1A 171.4(7) . . . . ?
C14A C7A C6A C5A -13.8(12) . . . . ?
C14A C7A C8A C9A 7.6(10) . . . . ?
C14A C7A C8A C13A -169.7(6) . . . . ?
C14A C15A C16A C17A -4.5(13) . . . . ?
C14A C19A C18A C17A -4.9(13) . . . . ?
C15A C14A C19A C18A 8.5(12) . . . . ?
C15A C14A C19A C20A -168.7(7) . . . . ?
C15A C16A C17A C18A 8.2(14) . . . . ?
C16A C17A C18A C19A -3.6(13) . . . . ?
C19A C14A C15A C16A -3.8(11) . . . . ?
C20A C9A C10A C11A -178.7(7) . . . . ?
C20A C9A C10A O2A 1.2(12) . . . . ?
C20A C19A C18A C17A 172.4(8) . . . . ?
C21A N1A C3A C2A -7.3(12) . . . . ?
C21A N1A C3A C4A 171.4(7) . . . . ?
C21A N1A C23A C24A -91.0(11) . . . . ?
C23A N1A C3A C2A 170.3(8) . . . . ?
C23A N1A C3A C4A -11.0(12) . . . . ?
C23A N1A C21A C22A -89.1(10) . . . . ?
N1A C3A C2A C1A 179.6(8) . . . . ?
N1A C3A C4A C5A -178.6(8) . . . . ?
O2A C10A C11A C12A 177.3(7) . . . . ?
O2A C10A C11A O1A -5.0(11) . . . . ?
O3A C20A C19A C14A 177.0(8) . . . . ?
O3A C20A C19A C18A -0.4(12) . . . . ?
O4A C1A C2A C3A 177.2(7) . . . . ?
O4A C1A C6A C5A -176.3(6) . . . . ?
O4A C1A C6A C7A -0.7(11) . . . . ?
O4A C13A C8A C7A -2.2(11) . . . . ?
O4A C13A C8A C9A -179.7(6) . . . . ?
O4A C13A C12A C11A 179.1(7) . . . . ?
C1B C2B C3B C4B -0.6(12) . . . . ?
C1B C2B C3B N1B 179.5(8) . . . . ?
C1B C6B C5B C4B -4.6(11) . . . . ?
C1B C6B C7B C8B -9.0(11) . . . . ?
C1B C6B C7B C14B 173.0(7) . . . . ?
C1B O4B C13B C8B -8.2(10) . . . . ?
C1B O4B C13B C12B 174.4(6) . . . . ?
C2B C1B C6B C5B 5.0(11) . . . . ?
C2B C1B C6B C7B 179.6(7) . . . . ?
C2B C3B C4B C5B 0.8(12) . . . . ?
C2B C3B N1B C21B -7.3(14) . . . . ?
C2B C3B N1B C23B 169.0(10) . . . . ?
C3B N1B C21B C22B 91.4(12) . . . . ?
C3B N1B C23B C24B 92.5(14) . . . . ?
C4B C3B N1B C21B 172.7(9) . . . . ?
C4B C3B N1B C23B -11.0(15) . . . . ?
C5B C6B C7B C8B 164.6(7) . . . . ?
C5B C6B C7B C14B -13.4(13) . . . . ?
C6B C1B C2B C3B -2.6(13) . . . . ?
C6B C5B C4B C3B 2.0(13) . . . . ?
C7B C6B C5B C4B -178.6(8) . . . . ?
C7B C8B C13B C12B 174.2(7) . . . . ?
C7B C8B C13B O4B -2.9(10) . . . . ?
C7B C14B C15B C16B 178.3(8) . . . . ?
C8B C13B C12B C11B 1.1(11) . . . . ?
C9B C8B C7B C6B -171.2(7) . . . . ?
C9B C8B C7B C14B 7.0(11) . . . . ?
C9B C8B C13B C12B -3.4(10) . . . . ?
C9B C8B C13B O4B 179.5(6) . . . . ?
C9B C10B C11B C12B -7.0(11) . . . . ?
C9B C10B C11B O1B 174.4(7) . . . . ?
C9B C20B C19B C14B 0.0(12) . . . . ?
C9B C20B C19B C18B -173.4(7) . . . . ?
C10B C9B C8B C7B -177.3(7) . . . . ?
C10B C9B C8B C13B 0.2(10) . . . . ?
C10B C11B C12B C13B 4.1(11) . . . . ?
C11B C10B C9B C8B 5.0(11) . . . . ?
C11B C10B C9B C20B -175.0(7) . . . . ?
C13B C8B C7B C6B 11.4(10) . . . . ?
C13B C8B C7B C14B -170.4(6) . . . . ?
C13B O4B C1B C2B -170.6(7) . . . . ?
C13B O4B C1B C6B 10.7(10) . . . . ?
C14B C15B C16B C17B -1.8(13) . . . . ?
C14B C19B C18B C17B -1.6(12) . . . . ?
C15B C14B C7B C6B -17.8(12) . . . . ?
C15B C14B C7B C8B 164.1(7) . . . . ?
C18B C17B C16B C15B 6.3(14) . . . . ?
C18B C19B C14B C7B -176.6(7) . . . . ?
C18B C19B C14B C15B 5.9(11) . . . . ?
C19B C14B C7B C6B 164.8(7) . . . . ?
C19B C14B C7B C8B -13.3(10) . . . . ?
C19B C14B C15B C16B -4.3(12) . . . . ?
C19B C18B C17B C16B -4.5(13) . . . . ?
C19B C20B C9B C8B -6.5(11) . . . . ?
C19B C20B C9B C10B 173.5(7) . . . . ?
C20B C9B C8B C7B 2.7(11) . . . . ?
C20B C9B C8B C13B -179.8(7) . . . . ?
C20B C19B C14B C7B 10.0(11) . . . . ?
C20B C19B C14B C15B -167.6(7) . . . . ?
C20B C19B C18B C17B 171.9(8) . . . . ?
C21B N1B C23B C24B -90.9(12) . . . . ?
C23B N1B C21B C22B -85.1(12) . . . . ?
N1B C3B C4B C5B -179.3(9) . . . . ?
O1B C11B C12B C13B -177.5(7) . . . . ?
O2B C10B C9B C8B -177.8(7) . . . . ?
O2B C10B C9B C20B 2.2(11) . . . . ?
O2B C10B C11B C12B 175.7(7) . . . . ?
O2B C10B C11B O1B -2.8(12) . . . . ?
O3B C20B C9B C8B 176.2(7) . . . . ?
O3B C20B C9B C10B -3.8(11) . . . . ?
O3B C20B C19B C14B 177.3(8) . . . . ?
O3B C20B C19B C18B 3.9(12) . . . . ?
O4B C1B C2B C3B 178.8(7) . . . . ?
O4B C1B C6B C5B -176.5(6) . . . . ?
O4B C1B C6B C7B -1.8(11) . . . . ?
O4B C13B C12B C11B 178.3(6) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.3788 10.6228 3.8804 -0.5633 0.5372 -0.6278
-15.5817 -0.0920 0.0634 -0.5092 0.4813 0.7134
-2.7100 -20.2818 0.3636 0.7413 0.5076 0.4391
10.5996 -4.4676 3.1849 0.4676 0.3235 -0.8226
1.7763 20.3322 -0.6253 -0.7687 -0.5266 -0.3630
0.9612 3.5167 -4.4716 -0.0223 -0.8814 0.4719
14.2559 -8.3576 -0.0609 0.8146 -0.2903 -0.5021
-7.2348 18.2123 -0.4195 -0.9813 -0.1815 0.0645
14.1127 8.7224 0.1519 0.1001 -0.5531 -0.8270
-1.0574 -13.1116 -3.5017 0.5784 -0.3527 0.7356
