#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:24:30 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063448.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_7063448
loop_
_publ_author_name
'Tesfaye, Dawit'
'Gebrezgiabher, Mamo'
'Braun, Jonas'
'Sani, Taju'
'Gismelseed, Abbasher'
'Hochdörffer, Tim'
'Schünemann, Volker'
'Kuchár, Juraj'
'Černák, Juraj'
'Anson, Christopher E.'
'Thomas, Madhu'
'Powell, Annie K.'
_publ_section_title
;
 Spin crossover behaviour of asymmetrical iron(iii) Schiff base complexes
 from ethylenediamine
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17616
_journal_page_last               17622
_journal_paper_doi               10.1039/D4NJ03532A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C19 H26 Fe N5 O6'
_chemical_formula_weight         476.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.694(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5856(5)
_cell_length_b                   25.835(2)
_cell_length_c                   10.6741(7)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.5660
_cell_measurement_theta_min      3.6640
_cell_volume                     2081.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.80a 64-bit (release 13-01-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'DIAMOND v4.6.8 (Brandenburg, 2007)'
_computing_publication_material  'WinGX v2023.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5110
_diffrn_reflns_point_group_measured_fraction_full 0.698
_diffrn_reflns_point_group_measured_fraction_max 0.569
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.307
_diffrn_reflns_theta_min         2.811
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0437
_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)+(0.0690P)²+1.5721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.335
_reflns_Friedel_fraction_full    0.395
_reflns_Friedel_fraction_max     0.286
_reflns_number_gt                3163
_reflns_number_total             3251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03532a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063447--7063449.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7063448
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_res_file
;
TITL shelxt_a.res in Cc
    shelx.res
    created by SHELXL-2019/3 at 12:21:31 on 26-Mar-2024
CELL  0.71073   7.5856  25.8347  10.6741   90.000   95.694   90.000
ZERR     4.00   0.0005   0.0022   0.0007    0.000    0.007    0.000
LATT  -7
SYMM    X, - Y, 1/2 + Z
SFAC  C    H    N    O    FE
UNIT  76 104 20 24 4
MERG   2
OMIT     2  18  -6
OMIT     1  15  -5
FMAP   2
PLAN   20
ACTA    52.00
BOND   $H
LIST   4
L.S.  10
TEMP    26.00
WGHT    0.069000    1.572100
FVAR       3.93810
FE1   5    0.932936    0.128450    0.976704    11.00000    0.02727    0.02945 =
         0.02906    0.00336    0.00569   -0.00017
O1    4    1.145507    0.114197    0.905574    11.00000    0.03301    0.04583 =
         0.03163    0.00861    0.00929    0.00843
O2    4    0.805609    0.077091    0.881701    11.00000    0.04285    0.03887 =
         0.03014    0.00792   -0.00391   -0.00065
O3    4    0.082364    0.299247    0.792594    11.00000    0.06037    0.10528 =
         0.09830    0.00972   -0.01927    0.02034
O4    4    0.230016    0.263750    0.951934    11.00000    0.08727    0.09516 =
         0.05558    0.03193    0.00155   -0.03916
O5    4    0.358652    0.288823    0.797227    11.00000    0.06996    0.10621 =
         0.07222    0.01434    0.03042   -0.00575
O6    4    0.920770    0.437279    0.544050    11.00000    0.04383    0.06933 =
         0.06584   -0.00318    0.00272    0.00127
AFIX 147
H6A   2    0.842756    0.421607    0.500875    11.00000    0.13396
AFIX   0
N1    3    0.708554    0.147236    1.049141    11.00000    0.03204    0.03392 =
         0.04684   -0.00330    0.01331   -0.00185
AFIX  23
H1C   2    0.647174    0.118663    1.061716    11.00000   -1.20000
H1D   2    0.733945    0.162794    1.123123    11.00000   -1.20000
AFIX   0
N2    3    0.854904    0.177821    0.847491    11.00000    0.03534    0.03235 =
         0.04795    0.00719    0.00510    0.00326
N3    3    1.060282    0.182217    1.087732    11.00000    0.04069    0.03836 =
         0.03787   -0.00430    0.01172   -0.01317
AFIX  23
H3D   2    1.112562    0.205027    1.041045    11.00000   -1.20000
H3C   2    0.983614    0.199080    1.130772    11.00000   -1.20000
AFIX   0
N4    3    1.011944    0.082099    1.113551    11.00000    0.03048    0.03420 =
         0.02572    0.00003    0.00395   -0.00025
N5    3    0.220303    0.283709    0.847984    11.00000    0.04222    0.03078 =
         0.04149    0.00419    0.00606   -0.00736
C1    1    0.601323    0.182000    0.963186    11.00000    0.05075    0.09494 =
         0.09422    0.03172    0.02594    0.03457
AFIX  23
H1A   2    0.512022    0.161857    0.913376    11.00000   -1.20000
H1B   2    0.540725    0.206704    1.012269    11.00000   -1.20000
AFIX   0
C2    1    0.705952    0.209548    0.880350    11.00000    0.07218    0.06127 =
         0.10933    0.04281    0.03959    0.03740
AFIX  23
H2A   2    0.750773    0.241155    0.920946    11.00000   -1.20000
H2B   2    0.632357    0.218976    0.804246    11.00000   -1.20000
AFIX   0
C3    1    0.922123    0.184974    0.744186    11.00000    0.04123    0.03442 =
         0.03891    0.01136   -0.00130   -0.00440
C4    1    1.077325    0.159430    0.708201    11.00000    0.05155    0.03151 =
         0.03023   -0.00197    0.00166   -0.01033
C5    1    1.132248    0.170924    0.588681    11.00000    0.08082    0.04829 =
         0.03181    0.00166    0.00633   -0.00579
AFIX  43
H5    2    1.064557    0.193419    0.535582    11.00000   -1.20000
AFIX   0
C6    1    1.280349    0.150105    0.549620    11.00000    0.09485    0.08869 =
         0.03554    0.00712    0.02534    0.00121
AFIX  43
H6    2    1.316538    0.159014    0.471728    11.00000   -1.20000
AFIX   0
C7    1    1.378281    0.115129    0.627366    11.00000    0.07936    0.09405 =
         0.04713    0.00107    0.03189    0.02571
AFIX  43
H7    2    1.479047    0.099872    0.600560    11.00000   -1.20000
AFIX   0
C8    1    1.326702    0.103065    0.743473    11.00000    0.05647    0.07093 =
         0.03799   -0.00092    0.01403    0.01722
AFIX  43
H8    2    1.393318    0.079267    0.793494    11.00000   -1.20000
AFIX   0
C9    1    1.178338    0.125124    0.789199    11.00000    0.03405    0.03690 =
         0.02714   -0.00406    0.00468   -0.00295
C10   1    1.193987    0.155985    1.175158    11.00000    0.03818    0.06014 =
         0.03284   -0.00696    0.00251   -0.01538
AFIX  23
H10A  2    1.232117    0.178507    1.245372    11.00000   -1.20000
H10B  2    1.296579    0.146863    1.132316    11.00000   -1.20000
AFIX   0
C11   1    1.107184    0.107473    1.221711    11.00000    0.04508    0.05401 =
         0.02768    0.00103   -0.00061   -0.00886
AFIX  23
H11A  2    1.196603    0.084408    1.261829    11.00000   -1.20000
H11B  2    1.025858    0.116603    1.282778    11.00000   -1.20000
AFIX   0
C12   1    0.987690    0.033265    1.115072    11.00000    0.02969    0.04505 =
         0.03121    0.00863    0.00308   -0.00026
C13   1    0.889249    0.003889    1.017911    11.00000    0.03355    0.03178 =
         0.03735    0.00232    0.00887    0.00319
C14   1    0.871764   -0.049956    1.035252    11.00000    0.04629    0.03364 =
         0.05467    0.00270    0.00739    0.00305
AFIX  43
H14   2    0.928580   -0.065200    1.107195    11.00000   -1.20000
AFIX   0
C15   1    0.774003   -0.080431    0.949710    11.00000    0.05821    0.03615 =
         0.07086   -0.01143    0.01894    0.00302
AFIX  43
H15   2    0.764783   -0.115874    0.962841    11.00000   -1.20000
AFIX   0
C16   1    0.687817   -0.057124    0.841639    11.00000    0.05028    0.04559 =
         0.05451   -0.02232    0.01674   -0.00607
AFIX  43
H16   2    0.620911   -0.077421    0.782706    11.00000   -1.20000
AFIX   0
C17   1    0.700791   -0.004825    0.821622    11.00000    0.04604    0.04400 =
         0.03839   -0.01085    0.00712    0.00262
AFIX  43
H17   2    0.640819    0.009560    0.749715    11.00000   -1.20000
AFIX   0
C18   1    0.802202    0.027702    0.906717    11.00000    0.02893    0.04078 =
         0.03170   -0.00267    0.00982    0.00286
C19   1    0.891278    0.487479    0.534141    11.00000    0.05931    0.08583 =
         0.10638   -0.02418    0.02136   -0.00849
AFIX 137
H19A  2    0.821447    0.498443    0.599546    11.00000   -1.50000
H19B  2    0.828680    0.494904    0.453528    11.00000   -1.50000
H19C  2    1.002235    0.505641    0.542134    11.00000   -1.50000
AFIX   0
H3    2    0.874785    0.212048    0.676835    11.00000   -1.20000
H12   2    1.024949    0.015389    1.183392    11.00000   -1.20000
HKLF    4




REM  shelxt_a.res in Cc
REM wR2 = 0.1189, GooF = S = 1.083, Restrained GooF = 1.083 for all data
REM R1 = 0.0437 for 3163 Fo > 4sig(Fo) and 0.0457 for all 3251 data
REM 289 parameters refined using 2 restraints

END

WGHT      0.0686      1.6440

REM Highest difference peak  0.302,  deepest hole -0.314,  1-sigma level  0.062
Q1    1   1.0096  0.1080  0.9944  11.00000  0.05    0.30
Q2    1   0.8551  0.1051  0.9661  11.00000  0.05    0.28
Q3    1   0.6863  0.1301  1.1018  11.00000  0.05    0.28
Q4    1   0.9071  0.1571  0.8785  11.00000  0.05    0.27
Q5    1   0.9718  0.1521  1.0775  11.00000  0.05    0.27
Q6    1   0.7566  0.0926  1.0804  11.00000  0.05    0.26
Q7    1   0.6749  0.1850  0.8244  11.00000  0.05    0.26
Q8    1   1.1383  0.1345  1.2098  11.00000  0.05    0.26
Q9    1   0.9768  0.1028  1.0769  11.00000  0.05    0.25
Q10   1   0.6754  0.2024  0.9945  11.00000  0.05    0.24
Q11   1   0.9749  0.0617  1.1051  11.00000  0.05    0.24
Q12   1   0.9389  0.1704  0.9764  11.00000  0.05    0.23
Q13   1   0.9088  0.2403  0.5776  11.00000  0.05    0.23
Q14   1   1.0342  0.1702  1.0153  11.00000  0.05    0.22
Q15   1   0.8747  0.1080  0.9082  11.00000  0.05    0.22
Q16   1   0.8662  0.0998  0.8829  11.00000  0.05    0.22
Q17   1   0.5774  0.1523  0.8866  11.00000  0.05    0.21
Q18   1   1.1708  0.1309  0.8914  11.00000  0.05    0.21
Q19   1   0.8559  0.1639  0.9557  11.00000  0.05    0.21
Q20   1   0.9194  0.0814  0.9741  11.00000  0.05    0.20
;
_shelx_res_checksum              56710
_shelx_hkl_file
;
 -10   0   0 2696.45 475.816   2
 -10   0   1-65.1312 101.151   2
 -10   0   2 1806.12 396.319   2
 -10   2   0 1268.31 308.366   2
 -10  -2   0 1170.37 288.175   2
 -10   2   1 2236.87 431.508   2
 -10  -2   1 2011.27 415.464   2
 -10   2   2-9.92579 89.9101   2
 -10  -2   2-455.497 242.856   2
 -10  -4  -1 389.576 258.345   2
 -10  -4   0 4332.83 692.202   2
 -10   4   0 4309.31 557.011   2
 -10   4   1 754.498 275.611   2
 -10  -4   1 937.791 347.106   2
 -10   4   2 1932.35 397.858   2
 -10  -4   2 2198.12 527.744   2
 -10  -6  -1 6180.12 855.963   2
 -10   6   0 777.607 282.445   2
 -10  -6   0 164.169 100.320   2
 -10   6   1 1935.55 366.922   2
 -10  -6   1 1852.91 455.743   2
 -10   6   2-542.654 196.549   2
 -10  -8  -1 816.229 381.159   2
 -10  -8   0 1792.74 402.541   2
 -10   8   1 2.44741 30.5511   2
 -10   8   2 1421.07 323.095   2
 -10  10   1 1292.35 273.329   2
  -9   1  -2 4084.37 489.845   2
  -9  -1  -2 3506.19 497.493   2
  -9  -1  -1 4648.79 586.675   2
  -9   1  -1 4632.74 548.341   2
  -9   1   0 3358.80 494.306   2
  -9  -1   0 4131.49 571.357   2
  -9  -1   1 6313.44 744.271   2
  -9   1   1 6027.15 688.800   2
  -9   1   2 7590.87 791.205   2
  -9  -1   2 7474.26 843.495   2
  -9  -1   3 7389.19 821.197   2
  -9   1   3 8020.15 861.494   2
  -9   1   4 4055.23 591.144   2
  -9  -1   4 4125.35 657.048   2
  -9  -1   5 2539.94 508.805   2
  -9   1   5 2530.02 472.716   2
  -9  -3  -2 7469.21 775.112   2
  -9   3  -2 8311.09 688.820   2
  -9   3  -1 5512.96 569.852   2
  -9  -3  -1 6063.18 736.866   2
  -9   3   0 8184.51 732.799   2
  -9  -3   0 9715.96 938.556   2
  -9   3   1 1711.45 339.557   2
  -9  -3   1 2067.83 406.249   2
  -9   3   2 6182.07 670.709   2
  -9  -3   2 6199.93 774.847   2
  -9  -3   3 6706.41 814.860   2
  -9   3   3 5982.16 670.075   2
  -9   3   4 3103.99 506.902   2
  -9  -3   4 2821.73 557.812   2
  -9   3   5 3960.65 588.520   2
  -9  -3   5 4023.84 645.215   2
  -9  -5  -2 2954.39 534.110   2
  -9   5  -1 5522.75 564.116   2
  -9  -5  -1 6321.16 789.486   2
  -9  -5   0 1494.46 420.962   2
  -9   5   0 1008.42 249.705   2
  -9  -5   1 5197.17 745.060   2
  -9   5   1 4090.12 524.693   2
  -9  -5   2 3029.27 592.928   2
  -9   5   2 2394.92 420.087   2
  -9   5   3 4436.34 585.167   2
  -9  -5   3 4499.85 681.786   2
  -9   5   4 3428.35 518.384   2
  -9  -5   4 4086.22 674.545   2
  -9  -5   5 778.039 88.0719   2
  -9   5   5 1073.10 276.028   2
  -9  -7  -2 5665.43 770.005   2
  -9  -7  -1 2428.14 545.918   2
  -9   7  -1 2789.14 385.382   2
  -9   7   0 4638.85 532.338   2
  -9  -7   0 5906.61 822.052   2
  -9   7   1 886.397 221.576   2
  -9  -7   1 1481.63 398.874   2
  -9   7   2 6946.25 696.427   2
  -9  -7   2 8320.90 1008.23   2
  -9  -7   3 2059.36 536.047   2
  -9   7   3 2101.57 395.814   2
  -9  -7   4 3511.13 667.090   2
  -9   7   4 2756.90 464.059   2
  -9   7   5 852.027 175.717   2
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   1   7   8 11473.3 680.612   2
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   1  -7   8 11341.8 486.925   2
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   1  -7   9 2317.01 204.109   2
   1   7   9 2978.30 444.002   1
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   1   7   9 2633.42 322.172   2
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   1   7  12 7600.68 887.874   1
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   1   9   1 92687.1 2451.73   2
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   1  -9   3 231289. 4615.53   2
   1   9   3 223938. 5000.55   2
   1  -9   4 71151.3 1730.53   2
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   1 -11   6 30077.6 1350.34   1
   1 -11   6 30994.4 1048.26   2
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   1 -11   7 21331.6 830.430   2
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   1 -13  -4 12587.7 676.861   2
   1  13   0 42860.2 1602.15   2
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   1 -13   2 33154.9 1184.76   2
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   1 -13   3 80901.5 2131.40   2
   1  13   3 96916.8 2702.33   2
   1 -13   4 12447.7 637.609   2
   1  13   4 12569.9 829.520   2
   1 -13   5 27252.7 1008.26   2
   1  13   5 24971.3 1254.73   2
   1 -13   6 9433.72 554.671   2
   1  13   6 8560.58 703.603   2
   1 -13   7 15243.9 993.335   1
   1 -13   7 16409.5 756.889   2
   1  13   7 15748.6 1001.45   2
   1 -13   8 1195.55 297.756   1
   1 -13   8 1358.81 210.787   2
   1  13   8 1732.91 331.070   2
   1 -13   9 10766.3 904.963   1
   1  13   9 10845.0 858.092   2
   1 -13  10 2025.32 409.476   1
   1  13  10 2244.55 403.383   2
   1  13  11 4900.34 604.674   2
   1 -13  11 4988.49 672.730   1
   1 -13  12 3123.40 533.828   1
   1 -15  -8 12396.6 730.561   1
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   1 -15  -4 28637.0 1189.76   1
   1 -15  -4 35382.4 1253.47   2
   1 -15  -3 7348.46 521.814   2
   1 -15   0 41199.9 1371.02   2
   1  15   0 41040.8 1665.70   2
   1  15   1 5239.42 510.931   2
   1  15   2 30116.1 1392.73   2
   1  15   3 1393.46 307.661   2
   1  15   4 42186.8 1743.66   2
   1  15   5 16187.2 1056.22   2
   1  15   6 37541.0 1700.31   2
   1 -15   7 25875.9 1374.01   1
   1  15   7 27831.8 1481.36   2
   1 -15   8 9117.49 797.564   1
   1  15   8 8907.71 814.485   2
   1 -15   9 2855.24 459.756   1
   1  15   9 2714.60 440.036   2
   1 -15  10 9574.93 892.631   1
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   1 -15  11 1677.47 360.829   1
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   1 -17  -1 69575.4 2052.63   2
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   1  17   0 14783.9 984.729   2
   1 -17   1 36003.2 1288.68   2
   1  17   1 33872.2 1547.62   2
   1 -17   2 10895.2 650.295   2
   1  17   2 9815.98 845.558   2
   1 -17   3 2983.57 315.317   2
   1  17   3 2288.37 380.038   2
   1 -17   4 12296.1 706.850   2
   1  17   4 10183.1 874.868   2
   1 -17   5 18412.4 885.241   2
   1  17   5 17643.3 1159.04   2
   1 -17   6 9730.88 630.858   2
   1  17   6 9274.62 846.067   2
   1 -17   7 24275.9 1039.79   2
   1  17   7 22283.9 1407.77   2
   1 -17   8 3393.63 513.203   1
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   1 -17   9 10976.8 951.921   1
   1  17   9 10956.0 959.485   2
   1 -17  10-243.162 122.703   1
   1  17  10 28.9809 60.5670   2
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   1 -19  -5 10142.1 746.607   1
   1 -19  -4 38040.0 1529.74   1
   1  19   0 63049.2 2417.69   2
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   1 -19   2 19860.4 946.341   2
   1  19   2 18443.3 1180.78   2
   1 -19   3 8959.93 620.165   2
   1  19   3 7833.48 792.938   2
   1 -19   4 19731.2 953.145   2
   1  19   4 16776.6 1219.03   2
   1 -19   5 672.920 188.645   2
   1  19   5 584.134 196.586   2
   1 -19   6 7076.26 549.917   2
   1  19   6 7480.49 793.454   2
   1 -19   7 2198.74 330.110   2
   1  19   7 1560.16 379.221   2
   1 -19   8 15266.5 1120.89   1
   1  19   8 14038.5 1181.75   2
   1 -19   9 1921.28 432.820   1
   1  19   9 2699.81 502.140   2
   1 -19  10 3891.43 581.318   1
   1  19  10 3583.91 589.018   2
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   1  21   5 5731.68 718.242   2
   1  21   6 3281.84 561.539   2
   1  21   7 13770.8 1198.81   2
   1 -21   8 4581.26 627.653   1
   1  21   8 5833.19 768.084   2
   1 -21   9 5521.65 715.933   1
   1  21   9 4957.92 679.197   2
   1  21  10 321.077 198.046   2
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   1  23   0 37869.3 1990.58   2
   1  23   1 4544.73 647.787   2
   1  23   2 10353.1 971.266   2
   1  23   3 433.507 153.496   2
   1  23   4 3750.81 576.162   2
   1  23   5 2024.13 446.876   2
   1  23   6 19469.6 1428.55   2
   1  23   7 1781.88 508.577   2
   1 -23   8 4932.19 658.326   1
   1  23   8 4698.83 759.001   2
   1 -23   9 209.498 172.663   1
   1  23   9 381.226 152.146   2
   1  23  10 1220.13 272.176   2
   1  25   0 3208.33 586.720   2
   1  25   1 10352.3 1055.61   2
   1  25   2 4087.73 693.886   2
   1  25   3 6840.41 894.630   2
   1  25   4 4219.83 679.761   2
   1  25   5 5027.02 724.656   2
   1  25   6 801.022 336.603   2
   1  25   7 5337.89 808.960   2
   1  25   8 519.877 276.298   2
   1  25   9 4103.50 678.344   2
   1  25  10-132.711 198.893   2
   1  27   1 1609.07 412.586   2
   1  27   2 10366.6 1078.91   2
   1  27   3 1157.44 403.713   2
   1  27   4 4932.32 808.316   2
   1  27   5 2008.04 541.237   2
   1  27   6 6384.22 901.398   2
   1  27   7 935.391 317.152   2
   1  27   8 2889.63 618.159   2
   1  29   1 4882.33 800.823   2
   1  29   2 1040.18 383.235   2
   1  29   3 4310.71 689.127   2
   1  29   4 1253.95 376.765   2
   1  29   5 4499.09 823.705   2
   1  29   6 521.236 314.393   2
   1  31   2 4404.79 793.668   2
   1  31   3-5.81800 164.796   2
   2   0   0 67061.0 1632.19   1
   2   0   1-18.2083 33.8760   1
   2   0   2 32127.0 1060.60   1
   2   0   3-17.5837 38.1358   1
   2   0   4 102183. 2621.95   1
   2   0   5-54.3164 64.5120   1
   2   0   6 114405. 3079.63   1
   2   0   7 22.8256 56.7392   1
   2   0   8 85144.7 2752.58   1
   2   0   9-37.7855 147.095   1
   2   0  10 1129.03 280.347   1
   2   0  11 160.920 174.169   1
   2   0  12 4252.32 686.987   1
   2   0  13-48.0968 171.892   1
   2  -2  -3 149133. 3371.83   2
   2  -2  -1 386876. 7206.82   1
   2  -2  -1 379112. 7482.57   2
   2  -2   0 160372. 3241.32   1
   2   2   1 5521.99 387.158   1
   2  -2   1 5894.31 336.340   1
   2  -2   2 110440. 2512.29   1
   2   2   2 109435. 2660.19   1
   2  -2   3 94542.1 2341.43   1
   2   2   3 95779.2 2455.53   1
   2  -2   4 565.766 120.680   1
   2   2   4 759.627 178.393   1
   2  -2   5 56220.8 1793.14   1
   2   2   5 57435.7 1871.04   1
   2  -2   6 10444.6 706.058   1
   2   2   6 10620.6 737.965   1
   2  -2   7 123337. 3379.28   1
   2   2   7 123909. 3456.44   1
   2  -2   8 3729.67 488.499   1
   2   2   8 3539.51 491.293   1
   2  -2   9 35075.8 1676.89   1
   2   2   9 34189.7 1717.25   1
   2  -2  10 1032.50 296.245   1
   2   2  10 1052.29 343.750   1
   2  -2  11 3455.67 557.944   1
   2   2  11 2683.75 495.075   1
   2  -2  12 2518.27 529.847   1
   2   2  12 2052.82 423.097   1
   2  -2  13 3632.14 651.718   1
   2   2  13 3826.02 683.923   1
   2  -4  -6 102253. 2774.54   2
   2  -4  -5 718.384 156.213   2
   2  -4  -4 41401.4 1347.63   2
   2  -4  -3 22401.8 878.969   2
   2  -4  -1 97881.2 1950.23   1
   2  -4  -1 98368.6 2239.76   2
   2  -4   0 39997.8 985.303   1
   2  -4   0 38703.0 1066.24   2
   2  -4   1 4619.37 289.154   1
   2  -4   1 4175.33 243.762   2
   2   4   2 130459. 3146.94   1
   2  -4   2 134848. 2872.00   1
   2  -4   2 124208. 2568.86   2
   2  -4   3 5929.99 412.881   1
   2   4   3 6294.22 502.281   1
   2  -4   4 55105.7 1660.53   1
   2   4   4 55178.0 1806.10   1
   2  -4   5 9987.03 645.106   1
   2   4   5 10471.3 516.219   2
   2   4   5 9799.82 689.196   1
   2   4   6 86971.5 2135.41   2
   2  -4   6 89542.1 2573.23   1
   2   4   6 91962.9 2704.02   1
   2   4   7 2828.93 258.812   2
   2   4   7 3103.25 429.164   1
   2  -4   7 2940.58 406.890   1
   2   4   8 68642.1 1836.86   2
   2  -4   8 72833.8 2450.07   1
   2   4   8 73180.5 2539.93   1
   2  -4   9 4539.73 552.521   1
   2   4   9 4366.28 340.047   2
   2   4   9 4679.44 602.263   1
   2  -4  10 5572.93 667.453   1
   2   4  10 3987.11 596.430   1
   2   4  11 2797.73 492.076   1
   2  -4  11 3514.50 572.899   1
   2   4  12 3024.56 604.019   1
   2  -4  12 4220.03 676.435   1
   2   4  13 309.051 207.390   1
   2  -4  13 511.996 300.770   1
   2  -6  -8 921.108 212.788   2
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   2  -6  -6 4701.02 441.810   2
   2  -6  -5 63784.0 1923.89   2
   2  -6  -4 28396.3 1059.98   2
   2  -6  -1 357.136 59.9745   1
   2  -6  -1 362.343 81.0377   2
   2  -6   0 30318.3 851.984   1
   2  -6   0 29304.6 877.515   2
   2  -6   1 10385.2 497.053   1
   2  -6   1 10785.8 434.902   2
   2  -6   2 75918.0 1900.81   1
   2  -6   2 73654.7 1628.31   2
   2  -6   3 310274. 6256.82   1
   2   6   3 305742. 6569.99   1
   2  -6   3 302315. 5737.62   2
   2   6   4 43617.5 1619.74   1
   2  -6   4 43680.1 1433.33   1
   2   6   4 41351.1 1331.68   2
   2  -6   4 41678.9 902.526   2
   2   6   5 57708.4 2023.98   1
   2  -6   5 56613.7 1826.77   1
   2   6   5 56504.0 1640.09   2
   2  -6   6 5075.12 489.633   1
   2   6   6 4701.37 386.245   2
   2   6   6 4911.01 557.356   1
   2   6   7 25361.4 1012.72   2
   2  -6   7 25112.5 1244.20   1
   2   6   7 26293.6 1367.18   1
   2   6   8 13018.2 703.467   2
   2  -6   8 12998.6 925.763   1
   2   6   8 13106.0 993.445   1
   2   6   9 7333.28 525.482   2
   2  -6   9 7339.10 720.079   1
   2   6   9 7345.28 787.596   1
   2  -6  10 1544.71 313.980   1
   2   6  10 1399.17 346.573   1
   2   6  10 1092.02 191.764   2
   2  -6  11 17660.5 1262.86   1
   2   6  11 11835.1 1129.35   1
   2  -6  12 3.48331 198.821   1
   2   6  12 462.880 37.8713   1
   2   6  13 1750.19 515.278   1
   2  -8  -7 10821.3 739.156   2
   2  -8  -6 110982. 2472.88   1
   2  -8  -6 119545. 3024.18   2
   2  -8  -5 4527.69 248.238   1
   2  -8  -5 4454.52 420.732   2
   2  -8  -4 22946.4 605.645   1
   2  -8  -4 27414.2 1017.61   2
   2  -8  -3 21195.9 557.096   1
   2  -8  -1 8833.69 460.971   2
   2  -8   0 15542.0 610.633   2
   2  -8   1 34794.0 977.176   2
   2  -8   2 249260. 5207.54   1
   2  -8   2 250525. 4889.70   2
   2  -8   3 23106.2 970.104   1
   2   8   3 26130.8 1054.50   2
   2  -8   3 22472.6 666.299   2
   2  -8   4 78748.5 2223.86   1
   2   8   4 78014.2 2448.49   1
   2   8   4 78579.0 2180.25   2
   2  -8   4 78744.4 1669.72   2
   2  -8   5 490.654 56.6815   2
   2  -8   5 477.818 135.429   1
   2   8   5 224.961 133.262   1
   2   8   5 513.836 132.890   2
   2   8   6 18656.1 1128.39   1
   2  -8   6 18666.6 1008.06   1
   2   8   6 18247.2 903.664   2
   2   8   7 3025.22 363.383   2
   2  -8   7 2857.46 420.195   1
   2   8   7 3470.11 505.352   1
   2   8   8 21592.7 1361.37   1
   2  -8   8 23829.6 1270.37   1
   2   8   8 21487.2 1045.34   2
   2   8   9 4153.17 446.847   2
   2  -8   9 4795.13 590.876   1
   2   8   9 4897.64 664.392   1
   2   8  10 15960.6 1248.74   1
   2   8  10 13085.8 822.952   2
   2  -8  10 16540.5 1171.29   1
   2   8  11 1887.31 433.560   1
   2  -8  11 2385.11 446.919   1
   2  -8  12 3483.26 589.241   1
   2   8  12 2741.45 541.595   1
   2   8  13 1912.45 437.625   1
   2 -10  -7 53446.1 1457.40   1
   2 -10  -6 2831.01 222.745   1
   2 -10  -6 2768.34 349.423   2
   2 -10  -5 80914.6 1839.61   1
   2 -10  -5 90981.4 2385.63   2
   2 -10  -4 3658.46 226.904   1
   2 -10  -4 3375.18 345.093   2
   2 -10  -3 60171.6 1438.38   1
   2 -10  -1 9529.38 512.530   2
   2 -10   0 5757.18 362.741   2
   2 -10   1 51351.0 1363.51   2
   2 -10   2 64847.1 1592.50   2
   2 -10   3 207273. 4657.13   1
   2  10   3 211467. 4831.42   2
   2 -10   3 209370. 4220.89   2
   2 -10   4 2519.55 314.199   1
   2  10   4 2481.97 337.220   2
   2 -10   4 3189.35 225.655   2
   2 -10   5 15395.5 898.224   1
   2  10   5 14259.9 852.398   2
   2 -10   5 17094.7 562.040   2
   2  10   6 736.410 232.878   1
   2 -10   6 853.334 211.485   1
   2 -10   6 709.396 83.3805   2
   2  10   6 1154.71 300.039   2
   2 -10   7 30555.5 1431.15   1
   2  10   7 29436.0 1552.21   1
   2  10   7 27631.1 1282.85   2
   2 -10   7 29711.5 685.225   2
   2 -10   8 2892.44 423.290   1
   2  10   8 3359.46 535.824   1
   2  10   8 2810.51 387.552   2
   2  10   9 9622.26 919.396   1
   2 -10   9 9178.80 822.113   1
   2  10   9 9021.48 726.153   2
   2  10  10 298.413 189.112   1
   2 -10  10 412.970 177.160   1
   2  10  10 444.243 202.526   2
   2 -10  11 9003.50 907.023   1
   2  10  11 6944.78 870.283   1
   2  10  12 1520.97 407.464   1
   2 -10  12 991.126 241.500   1
   2  10  13 1867.05 524.444   1
   2 -12  -8 17120.6 751.363   1
   2 -12  -7 9695.88 494.050   1
   2 -12  -6 43986.8 1210.43   1
   2 -12  -5 1782.28 255.644   2
   2 -12  -5 1647.62 172.284   1
   2 -12  -4 42032.9 1489.13   2
   2 -12  -4 49550.2 1296.26   1
   2 -12   1 41027.1 1233.85   2
   2  12   2 143840. 3594.35   2
   2 -12   2 131313. 3012.71   2
   2  12   3 16491.6 968.016   2
   2 -12   3 16975.8 686.311   2
   2 -12   4 44548.3 1620.95   1
   2  12   4 44673.1 1715.88   2
   2 -12   4 44716.2 1266.14   2
   2 -12   5 2154.67 333.742   1
   2  12   5 1795.84 305.458   2
   2 -12   5 2572.36 228.110   2
   2 -12   6 25135.6 1268.23   1
   2  12   6 23210.6 1225.32   2
   2 -12   6 26553.8 816.859   2
   2 -12   7 2609.14 409.014   1
   2  12   7 2449.14 386.414   2
   2 -12   7 2596.58 187.638   2
   2 -12   8 10861.2 881.826   1
   2  12   8 8863.39 771.817   2
   2  12   8 10672.0 962.120   1
   2 -12   8 10465.1 335.790   2
   2 -12   9 2639.20 435.590   1
   2  12   9 2722.88 417.685   2
   2  12   9 3120.32 530.270   1
   2 -12  10 11520.8 993.862   1
   2  12  10 10434.2 1045.95   1
   2  12  10 10431.7 852.072   2
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   2 -12  11 2044.45 448.979   1
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   2  12  13 22.7460 206.905   1
   2 -14  -8-124.182 47.3441   1
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   2 -14  -6 5778.53 374.156   1
   2 -14  -5 34067.7 1084.42   1
   2 -14  -4 13181.6 634.205   1
   2 -14  -4 12839.8 759.886   2
   2 -14  -3 17214.5 838.195   2
   2 -14  -2 28368.9 1097.77   2
   2 -14  -1 21199.3 892.806   2
   2  14   2 25494.7 1305.90   2
   2  14   3 44718.8 1825.04   2
   2  14   4 14891.2 938.257   2
   2 -14   4 5076.37 382.073   2
   2 -14   5 15378.9 948.982   1
   2  14   5 13751.4 962.562   2
   2 -14   5 15839.6 690.939   2
   2 -14   6 1749.13 296.967   1
   2  14   6 1474.63 316.087   2
   2 -14   6 2356.65 234.509   2
   2 -14   7 6492.73 647.972   1
   2  14   7 5787.98 643.246   2
   2 -14   7 7091.29 395.728   2
   2 -14   8 321.183 109.231   1
   2  14   8 59.3536 176.794   2
   2 -14   9 6710.64 705.395   1
   2  14   9 5745.70 667.563   2
   2 -14  10 3229.58 529.538   1
   2  14  10 2722.74 473.511   2
   2 -14  11 2686.72 499.597   1
   2 -16  -7 1183.45 190.544   1
   2 -16  -6 8773.70 509.718   1
   2 -16  -5 2481.48 276.083   1
   2 -16  -4 41956.4 1386.10   1
   2 -16  -2 33477.2 1250.22   2
   2 -16  -1 21991.9 944.479   2
   2 -16   0 75294.5 2094.86   2
   2 -16   1 12055.0 667.222   2
   2  16   2 72599.5 2608.87   2
   2 -16   2 78693.0 2128.61   2
   2  16   3 3593.11 494.773   2
   2  16   4 32280.4 1621.58   2
   2  16   5 4500.89 551.917   2
   2 -16   5 5402.86 552.007   1
   2 -16   6 11522.7 883.069   1
   2  16   6 11269.6 947.800   2
   2 -16   7 3484.50 473.047   1
   2  16   7 3024.94 488.379   2
   2 -16   8 10037.1 882.271   1
   2  16   8 10231.1 924.349   2
   2 -16   9 4881.04 629.704   1
   2  16   9 3417.42 532.992   2
   2 -16  10 5577.12 720.742   1
   2  16  10 5517.19 684.138   2
   2 -18  -6 1271.54 236.910   1
   2 -18  -5 1466.54 248.220   1
   2 -18  -4 2569.89 331.882   1
   2 -18   0 17832.0 899.263   2
   2 -18   1 50456.6 1666.44   2
   2  18   2 9778.25 916.315   2
   2 -18   2 10125.8 649.747   2
   2  18   3 25919.1 1518.19   2
   2 -18   3 32362.9 1237.81   2
   2  18   4 16696.8 1184.29   2
   2 -18   4 17237.4 854.710   2
   2  18   5 27208.6 1590.87   2
   2 -18   5 29770.9 1155.49   2
   2 -18   6 5407.92 610.769   1
   2  18   6 4004.72 581.928   2
   2 -18   6 5324.26 422.885   2
   2 -18   7 13532.2 1013.86   1
   2  18   7 14148.6 1147.60   2
   2 -18   8 3416.32 533.724   1
   2  18   8 3859.88 593.633   2
   2 -18   9 6852.52 776.023   1
   2  18   9 6071.81 781.869   2
   2 -18  10 1682.05 411.612   1
   2  18  10 1485.15 401.096   2
   2  20   2 1938.65 424.271   2
   2  20   3 1061.87 327.706   2
   2 -20   4 731.303 166.001   2
   2  20   4 1064.18 311.948   2
   2  20   5 12360.8 1100.89   2
   2 -20   5 15733.6 864.608   2
   2  20   6 14484.6 1198.78   2
   2 -20   6 13583.5 1037.00   1
   2 -20   7 4536.79 588.761   1
   2  20   7 2988.93 548.827   2
   2 -20   8 10585.4 948.828   1
   2  20   8 10484.2 1067.16   2
   2 -20   9 5018.36 672.042   1
   2  20   9 3783.82 590.426   2
   2  20  10 1697.47 404.451   2
   2 -22  -5 4136.91 469.844   1
   2 -22  -4 2722.38 374.635   1
   2  22   2 1395.00 330.622   2
   2  22   3 3200.65 595.842   2
   2  22   4 9899.65 1026.99   2
   2  22   5 6780.83 824.142   2
   2  22   6 3262.26 570.859   2
   2 -22   7 9423.78 926.834   1
   2  22   7 10283.5 1081.27   2
   2 -22   8 2084.38 405.633   1
   2  22   8 2155.58 507.998   2
   2 -22   9 5714.20 744.610   1
   2  22   9 5094.80 768.770   2
   2  22  10 1108.19 373.941   2
   2  24   3 2435.31 508.267   2
   2  24   4 7436.88 986.660   2
   2  24   5 2080.15 553.893   2
   2  24   6 6885.00 919.147   2
   2 -24   7 2444.14 468.619   1
   2  24   7 2225.06 499.741   2
   2 -24   8 3266.25 584.268   1
   2  24   8 2841.61 583.478   2
   2  24   9-32.7564 228.648   2
   2  26   3 10555.5 1142.80   2
   2  26   4 4202.25 762.518   2
   2  26   5 6274.63 938.075   2
   2  26   6 2448.80 590.795   2
   2 -26   7 1907.87 466.287   1
   2  26   7 1980.54 563.140   2
   2  26   8 397.367 189.470   2
   2  26   9 1484.42 451.363   2
   2  28   4 2742.22 560.501   2
   2  28   5 199.095 142.224   2
   2  28   6-350.636 258.873   2
   2  28   7 138.602 96.1771   2
   3  -1   0 7660.27 457.905   1
   3   1   0 8490.82 508.810   1
   3   1   1 13303.5 704.279   1
   3  -1   1 14335.8 673.404   1
   3  -1   2 8565.30 548.274   1
   3   1   2 8531.67 574.349   1
   3  -1   3 4649.78 421.373   1
   3   1   3 4666.12 436.615   1
   3  -1   4 21717.0 1042.05   1
   3   1   4 21752.9 1068.34   1
   3  -1   5 72641.8 2307.16   1
   3   1   5 74889.6 2361.60   1
   3  -1   6 69755.0 2348.88   1
   3   1   6 71310.5 2391.95   1
   3  -1   7 51282.7 2022.90   1
   3   1   7 51943.1 2060.93   1
   3  -1   8 30481.7 1581.60   1
   3   1   8 31540.6 1621.59   1
   3  -1   9 13766.8 1104.02   1
   3   1   9 15301.0 1135.71   1
   3  -1  10 12142.5 1086.32   1
   3   1  10 11930.9 1069.02   1
   3  -1  11 267.975 180.777   1
   3   1  11 374.356 188.238   1
   3  -1  12 938.296 299.372   1
   3   1  12 333.626 92.2256   1
   3  -3  -1 37186.2 1042.68   1
   3  -3   0 49026.7 1341.96   1
   3   3   1 18583.9 882.828   1
   3  -3   1 17861.9 741.882   1
   3   3   2 2673.43 331.328   1
   3  -3   2 2454.75 268.504   1
   3  -3   3 40172.4 1377.00   1
   3   3   3 37909.1 1501.73   1
   3  -3   4 64534.6 1976.32   1
   3   3   4 62685.3 2099.61   1
   3  -3   5 61613.8 2024.96   1
   3   3   5 61529.5 2119.21   1
   3  -3   6 30582.0 1396.75   1
   3   3   6 31090.8 1484.58   1
   3  -3   7 25764.5 1319.56   1
   3   3   7 22955.2 1319.18   1
   3  -3   8 1375.54 323.855   1
   3   3   8 663.626 236.149   1
   3  -3   9 15462.2 1121.35   1
   3   3   9 14569.1 1173.82   1
   3  -3  10 9671.72 928.246   1
   3   3  10 9737.71 978.919   1
   3   3  11 4732.28 671.059   1
   3  -3  11 5049.29 719.596   1
   3   3  12 6454.95 860.764   1
   3  -3  12 5753.82 843.394   1
   3  -5  -6 11062.3 779.598   2
   3  -5  -5 43906.8 1636.73   2
   3  -5  -1 28659.3 1044.79   2
   3  -5  -1 29018.9 818.253   1
   3  -5   0 538.689 95.9794   1
   3  -5   0 620.191 128.992   2
   3  -5   1 92549.7 2205.60   1
   3  -5   1 89715.1 2178.21   2
   3   5   2 6250.99 550.277   1
   3  -5   2 6383.89 436.252   1
   3  -5   2 5283.45 347.296   2
   3   5   3 43297.7 1666.20   1
   3  -5   3 43013.4 1437.40   1
   3   5   4 1997.03 317.768   1
   3  -5   4 1879.10 281.391   1
   3  -5   5 20460.7 1035.84   1
   3   5   5 21076.9 1203.91   1
   3  -5   6 19290.0 1065.63   1
   3   5   6 18954.9 1186.22   1
   3  -5   7 6060.20 607.518   1
   3   5   7 6855.85 718.716   1
   3  -5   8 5387.44 600.782   1
   3   5   8 5644.64 696.588   1
   3  -5   9 19596.2 1277.11   1
   3   5   9 19722.8 1372.95   1
   3  -5  10 7732.64 838.264   1
   3   5  10 7660.39 889.996   1
   3  -5  11 4548.52 651.158   1
   3   5  11 5533.01 785.494   1
   3  -5  12 664.941 312.828   1
   3   5  12-177.263 198.117   1
   3  -7  -6 20770.7 1101.53   2
   3  -7  -5 27050.7 1217.64   2
   3  -7  -2 145571. 2818.85   1
   3  -7  -1 20564.3 629.868   1
   3  -7  -1 18660.7 834.981   2
   3  -7   0 79770.0 1871.42   1
   3  -7   0 77845.3 1996.92   2
   3  -7   1 103384. 2419.52   1
   3  -7   1 101102. 2384.15   2
   3  -7   2 135912. 3124.10   1
   3  -7   2 131534. 2892.03   2
   3  -7   3 60138.9 1773.61   1
   3   7   3 60104.2 2076.70   1
   3  -7   3 55531.2 1418.85   2
   3   7   4 2163.02 349.179   1
   3  -7   4 2423.46 328.145   1
   3   7   5 5997.08 634.361   1
   3  -7   5 5527.64 524.515   1
   3   7   6 8622.48 791.831   1
   3  -7   6 7931.91 664.284   1
   3   7   7 1135.46 300.148   1
   3  -7   7 1094.77 232.741   1
   3   7   8 12839.8 1077.59   1
   3  -7   8 12141.3 935.814   1
   3  -7   9 5985.24 718.691   1
   3   7   9 5142.51 726.922   1
   3   7  10 8351.97 944.174   1
   3  -7  10 9093.35 909.070   1
   3  -7  11 2770.58 511.727   1
   3   7  11 2899.76 544.502   1
   3   7  12 3987.22 717.433   1
   3  -9  -5 56968.4 1939.93   2
   3  -9  -4 12723.0 764.477   2
   3  -9  -2 23357.0 634.092   1
   3  -9  -1 48309.6 1222.63   1
   3  -9   0 12755.0 575.855   1
   3  -9   0 13209.1 635.733   2
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   3  -9   1 27893.5 952.013   2
   3  -9   2 32058.8 1145.99   1
   3  -9   2 29796.5 958.867   2
   3  -9   3 8970.21 590.918   1
   3  -9   3 8605.96 418.137   2
   3  -9   4 18937.4 949.426   1
   3  -9   4 17583.4 610.814   2
   3  -9   5 7932.50 634.505   1
   3   9   5 7120.71 703.770   1
   3  -9   5 6580.56 304.590   2
   3   9   6 1404.39 344.732   1
   3  -9   6 1247.32 268.995   1
   3  -9   7 4300.45 523.501   1
   3   9   7 4384.79 583.910   1
   3  -9   8 4916.35 589.144   1
   3   9   8 4205.58 622.686   1
   3   9   9 13213.1 1184.27   1
   3  -9   9 15284.4 1106.96   1
   3   9  10 13751.2 1239.99   1
   3  -9  10 13754.3 1117.84   1
   3   9  11 10217.5 1126.70   1
   3  -9  11 10722.5 1052.40   1
   3   9  12-269.452 187.282   1
   3 -11  -4 2172.44 301.238   2
   3 -11  -3 42841.3 1499.96   2
   3 -11  -2 14467.1 742.893   2
   3 -11  -2 13831.7 511.705   1
   3 -11  -1 5922.27 363.405   1
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   3 -11   1 20261.0 864.106   1
   3 -11   2 85008.5 2325.89   1
   3 -11   2 86292.8 2109.55   2
   3 -11   3 32316.2 1263.74   1
   3 -11   3 30128.4 978.766   2
   3 -11   4 12954.8 793.012   1
   3 -11   4 12673.9 527.270   2
   3 -11   5 3857.05 450.855   1
   3 -11   5 3881.71 249.659   2
   3 -11   6 2631.31 404.176   1
   3 -11   6 2646.57 175.837   2
   3 -11   7 10784.8 839.279   1
   3  11   7 9718.97 926.004   1
   3  11   8 8223.14 867.280   1
   3 -11   8 8109.75 768.471   1
   3  11   9 5949.19 813.893   1
   3 -11   9 5277.04 675.580   1
   3  11  10 13634.8 1239.49   1
   3 -11  10 13906.6 1126.02   1
   3 -11  11 1062.46 323.839   1
   3  11  11 1997.47 534.213   1
   3  11  12 2645.82 499.460   1
   3 -13  -5 15654.7 416.901   1
   3 -13  -4 5267.11 252.853   1
   3 -13  -3 19844.6 975.219   2
   3 -13  -2 24800.7 1079.47   2
   3 -13  -1 8101.30 548.884   2
   3 -13   0 46897.4 1494.73   2
   3 -13   1 17754.4 848.586   1
   3 -13   2 8565.21 605.002   1
   3 -13   3 40335.9 1371.45   1
   3 -13   3 16842.5 745.217   2
   3 -13   4 18621.7 1016.36   1
   3 -13   4 18769.4 724.016   2
   3 -13   5 3530.08 440.519   1
   3 -13   5 3874.43 280.619   2
   3 -13   6 4136.35 507.313   1
   3 -13   6 4102.66 267.071   2
   3 -13   7 11895.2 903.062   1
   3 -13   7 10146.4 365.956   2
   3 -13   8 2238.50 396.669   1
   3 -13   9 5958.15 707.702   1
   3 -13  10 2356.38 490.418   1
   3 -13  11 4997.31 709.964   1
   3 -15  -6 18826.2 560.782   1
   3 -15  -5 7492.63 333.491   1
   3 -15  -4 27734.8 884.480   1
   3 -15  -2 11588.8 738.164   2
   3 -15  -1 17611.5 893.241   2
   3 -15   0 40526.1 1422.94   2
   3 -15   1 11252.1 638.319   2
   3 -15   2 22857.7 1073.41   1
   3 -15   2 22156.8 917.785   2
   3 -15   3 16740.7 943.514   1
   3 -15   4 38421.7 1587.00   1
   3 -15   5 3003.19 410.487   1
   3 -15   5 65.5188 47.0921   2
   3 -15   6 5198.19 586.818   1
   3 -15   6 4787.71 323.217   2
   3 -15   7 79.8272 97.3642   1
   3 -15   8 13428.9 1038.64   1
   3 -15   9 3551.68 552.476   1
   3 -15  10 6068.77 761.565   1
   3 -17  -6 678.222 103.667   1
   3 -17  -5 25418.5 838.630   1
   3 -17  -4 10800.2 563.806   1
   3 -17   0 2612.43 352.552   2
   3 -17   1 4479.15 407.018   2
   3 -17   2 20349.1 914.645   2
   3 -17   3 43241.1 1690.90   1
   3 -17   3 41554.6 1389.43   2
   3 -17   4 11605.1 833.875   1
   3 -17   4 12183.3 649.627   2
   3 -17   5 19573.3 1155.62   1
   3 -17   6 3105.17 475.000   1
   3 -17   7 12551.2 984.342   1
   3 -17   8 3991.81 580.136   1
   3 -17   9 6498.79 770.183   1
   3 -17  10 781.277 297.364   1
   3 -19  -5 530.040 136.537   1
   3 -19  -4 19765.2 884.258   1
   3 -19   3 4754.56 450.145   2
   3 -19   4 17815.0 1106.64   1
   3 -19   4 16389.7 815.927   2
   3 -19   5 4169.32 548.729   1
   3 -19   5 4296.38 381.693   2
   3 -19   6 14900.3 1065.75   1
   3 -19   7 2761.71 465.463   1
   3 -19   8 10258.9 939.099   1
   3 -19   9 917.518 273.822   1
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   4   8   8 16025.3 1312.86   1
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   5 -25   3 3916.36 565.964   1
   5 -25   4 1606.33 375.978   1
   5 -25   5 1009.40 302.824   1
   5 -27   1 101.452 75.7765   1
   5 -27   2 4352.59 600.352   1
   5 -27   3 685.372 286.376   1
   5 -27   4 154.854 175.390   1
   5 -27   5 1531.30 370.347   1
   5 -29   3 1447.99 375.409   1
   5 -29   4 44.2417 80.9760   1
   6   0   1 24.8267 59.4381   1
   6   0   2 47057.8 1985.32   1
   6   0   3 80.7262 136.113   1
   6   0   4 112503. 3694.71   1
   6   0   5 185.500 172.793   1
   6   0   6 14108.2 1206.62   1
   6   0   7-286.657 108.566   1
   6   0   8 1533.22 436.557   1
   6   0   9-770.815 340.093   1
   6  -2   1 26795.8 1354.39   1
   6  -2   2 6837.77 702.432   1
   6   2   2 7016.95 711.395   1
   6   2   3 71301.5 2707.11   1
   6  -2   3 74023.4 2690.70   1
   6   2   4 5291.21 685.873   1
   6  -2   4 6177.83 702.930   1
   6   2   5 16094.0 1254.69   1
   6  -2   5 16068.2 1215.30   1
   6  -2   6 323.858 131.038   1
   6   2   6-227.561 223.538   1
   6  -2   7 5937.88 750.485   1
   6   2   7 5449.02 795.212   1
   6  -2   8 1095.38 310.001   1
   6   2   8 1066.07 379.518   1
   6  -2   9 924.769 282.479   1
   6   2   9 878.971 346.187   1
   6  -4   0 29580.6 1320.91   1
   6  -4   1 5098.85 556.706   1
   6  -4   2 42430.6 1826.35   1
   6  -4   3 4530.65 556.729   1
   6   4   3 4420.50 591.638   1
   6   4   4 12017.5 1061.37   1
   6  -4   4 12462.9 979.931   1
   6   4   5 907.220 327.371   1
   6  -4   5 1114.73 275.608   1
   6   4   6 5950.52 787.490   1
   6  -4   6 5217.54 690.729   1
   6   4   7 2153.12 458.611   1
   6  -4   7 2885.05 515.711   1
   6   4   8 8840.14 1061.01   1
   6  -4   8 8010.85 939.629   1
   6   4   9 1241.09 426.285   1
   6  -4   9 1910.41 508.357   1
   6  -6  -1 15105.3 814.103   1
   6  -6   0 7515.23 612.118   1
   6  -6   1 6242.79 588.760   1
   6  -6   2 1227.79 296.828   1
   6  -6   3 14317.7 1014.92   1
   6  -6   4 966.642 249.227   1
   6   6   5 12966.7 1186.78   1
   6  -6   5 14787.4 1105.76   1
   6  -6   6 1694.38 387.936   1
   6   6   6 1597.91 439.310   1
   6   6   7 14815.5 1341.00   1
   6  -6   7 16414.0 1302.09   1
   6  -6   8 2653.49 561.843   1
   6   6   8 2893.14 594.092   1
   6  -6   9 5508.35 813.743   1
   6   6   9 5604.47 870.774   1
   6  -8  -1 3211.94 353.206   1
   6  -8   0 9624.60 685.661   1
   6  -8   1 8609.39 682.481   1
   6  -8   2 21151.2 1174.46   1
   6  -8   3 5130.98 586.620   1
   6  -8   4 6833.40 715.913   1
   6  -8   5 2081.32 393.159   1
   6  -8   6 15183.5 1186.97   1
   6   8   7 3062.83 628.643   1
   6  -8   7 2203.24 455.511   1
   6   8   8 12294.3 1305.26   1
   6  -8   8 13603.3 1224.94   1
   6  -8   9 37.9126 126.531   1
   6 -10  -1 18082.8 876.146   1
   6 -10   0 1213.23 223.177   1
   6 -10   1 28096.7 1296.36   1
   6 -10   2 3222.50 417.428   1
   6 -10   3 9832.79 823.529   1
   6 -10   4 1560.39 354.113   1
   6 -10   5 14985.0 1121.09   1
   6 -10   6 2122.63 437.820   1
   6 -10   7 17542.5 1347.86   1
   6 -10   8 756.413 304.253   1
   6 -12  -2 15484.4 679.378   1
   6 -12  -1 2853.05 315.534   1
   6 -12   0 7704.09 592.659   1
   6 -12   1 4183.93 476.230   1
   6 -12   2 5820.78 605.269   1
   6 -12   3 243.045 108.195   1
   6 -12   4 8789.37 821.768   1
   6 -12   5 964.421 232.943   1
   6 -12   6 9247.79 933.483   1
   6 -12   7 2703.21 506.563   1
   6 -12   8 4199.34 681.852   1
   6 -14  -2 5346.67 375.586   1
   6 -14  -1 25070.2 1037.90   1
   6 -14   0 6153.95 530.533   1
   6 -14   1 21117.4 1102.51   1
   6 -14   2 967.721 217.260   1
   6 -14   3 6219.18 653.035   1
   6 -14   4 734.975 209.817   1
   6 -14   5 4661.87 602.815   1
   6 -14   6 1784.79 401.516   1
   6 -14   7 4049.80 693.446   1
   6 -14   8 875.485 320.195   1
   6 -16  -2 6181.06 409.753   1
   6 -16  -1 1046.62 201.515   1
   6 -16   0 11875.1 752.764   1
   6 -16   1 3436.22 422.242   1
   6 -16   2 21427.9 1202.47   1
   6 -16   3 3485.20 499.660   1
   6 -16   4 13282.6 1022.43   1
   6 -16   5 1513.15 335.160   1
   6 -16   6 1801.47 430.409   1
   6 -16   7 1968.38 452.386   1
   6 -18  -1 8363.93 583.741   1
   6 -18   0 6637.68 576.066   1
   6 -18   1 11926.4 828.772   1
   6 -18   2 4197.71 502.057   1
   6 -18   3 17832.6 1168.93   1
   6 -18   4 2515.33 442.910   1
   6 -18   5 7422.54 800.030   1
   6 -18   6 940.132 333.839   1
   6 -18   7 885.323 298.353   1
   6 -20   0 9649.69 715.065   1
   6 -20   1 262.453 193.444   1
   6 -20   2 10566.4 852.049   1
   6 -20   3 2095.12 380.556   1
   6 -20   4 5164.20 656.973   1
   6 -20   5 3791.26 571.870   1
   6 -20   6 1058.60 360.362   1
   6 -22   1 3072.83 454.318   1
   6 -22   2 1542.07 365.023   1
   6 -22   3 6904.92 748.538   1
   6 -22   4 2873.43 497.131   1
   6 -22   5 2681.03 482.120   1
   6 -22   6 744.866 67.4825   1
   6 -24   2 1858.08 385.899   1
   6 -24   3 985.262 278.517   1
   6 -24   4 3232.35 560.344   1
   6 -24   5 933.348 319.874   1
   6 -26   4 953.920 284.333   1
   7  -1   2 4979.25 645.492   1
   7  -1   3 9242.66 895.709   1
   7   1   3 8951.47 905.715   1
   7  -1   4 19708.0 1437.42   1
   7   1   4 21158.8 1467.54   1
   7  -1   5 4279.37 683.222   1
   7   1   5 4583.43 703.699   1
   7   1   6 1470.29 451.789   1
   7  -1   6 1020.82 369.752   1
   7   1   7 2631.22 607.961   1
   7  -1   7 2349.55 515.311   1
   7   1   8 2756.18 565.699   1
   7  -1   8 2242.98 589.603   1
   7  -3   1 483.329 172.119   1
   7  -3   2 9142.62 845.041   1
   7  -3   3 11994.4 1040.72   1
   7  -3   4 11032.7 1040.86   1
   7   3   4 9858.33 1029.76   1
   7   3   5 1870.51 460.708   1
   7  -3   5 2377.43 506.268   1
   7   3   6 2460.16 550.251   1
   7  -3   6 2079.89 487.727   1
   7  -3   7 1077.98 350.785   1
   7   3   7 1536.66 411.332   1
   7  -3   8 3600.78 688.016   1
   7   3   8 2925.61 617.976   1
   7  -5   0 11060.9 829.502   1
   7  -5   1 5165.83 603.944   1
   7  -5   2 2959.09 467.102   1
   7  -5   3 10996.9 992.089   1
   7  -5   4 3490.18 568.453   1
   7  -5   5 3924.32 633.268   1
   7   5   5 3894.48 658.528   1
   7  -5   6 4677.36 707.773   1
   7   5   6 4733.04 752.019   1
   7  -5   7 5589.87 799.591   1
   7   5   7 4737.23 757.991   1
   7  -5   8 1737.60 484.087   1
   7  -7   0 16354.8 994.126   1
   7  -7   1 926.484 263.353   1
   7  -7   2 1221.94 308.324   1
   7  -7   3 7792.10 816.918   1
   7  -7   4 3919.34 579.655   1
   7  -7   5 4619.13 673.181   1
   7  -7   6 9644.56 999.723   1
   7  -7   7 5443.15 775.344   1
   7  -9  -1 13379.7 805.974   1
   7  -9   0 911.222 214.991   1
   7  -9   1 5798.30 624.570   1
   7  -9   2 6127.42 668.028   1
   7  -9   3 5104.60 655.367   1
   7  -9   4 8319.48 884.417   1
   7  -9   5 8735.83 906.158   1
   7  -9   6 1888.70 440.251   1
   7  -9   7 5152.05 752.708   1
   7 -11  -1 10649.4 702.909   1
   7 -11   0 3472.32 436.931   1
   7 -11   1 607.991 169.465   1
   7 -11   2 1285.00 323.858   1
   7 -11   3 3899.07 547.181   1
   7 -11   4 3882.80 570.694   1
   7 -11   5 3696.12 612.908   1
   7 -11   6 9854.44 1024.81   1
   7 -11   7 1438.47 440.887   1
   7 -13  -1 10674.9 696.111   1
   7 -13   0 3771.61 463.734   1
   7 -13   1 5056.16 566.376   1
   7 -13   2 1645.48 323.280   1
   7 -13   3 606.514 247.073   1
   7 -13   4 5969.36 724.306   1
   7 -13   5 8428.39 913.859   1
   7 -13   6 1520.85 420.123   1
   7 -13   7 3953.45 691.582   1
   7 -15   0 3935.85 457.081   1
   7 -15   1 411.087 104.023   1
   7 -15   2 9011.07 812.801   1
   7 -15   3 6644.76 751.556   1
   7 -15   4 5491.50 724.285   1
   7 -15   5 467.900 308.453   1
   7 -15   6 2120.44 464.321   1
   7 -17   1 5509.09 603.881   1
   7 -17   2 1074.37 308.172   1
   7 -17   3 5390.08 674.655   1
   7 -17   4 486.191 217.361   1
   7 -17   5 3902.73 632.835   1
   7 -17   6 282.246 184.507   1
   7 -19   2 6842.77 728.650   1
   7 -19   3 550.085 249.345   1
   7 -19   4 4688.57 679.817   1
   7 -19   5-64.5513 114.163   1
   7 -19   6 420.629 468.308   1
   7 -21   3 7332.00 808.216   1
   7 -21   4 1037.24 292.814   1
   7 -21   5 1144.38 353.112   1
   8   0   4 5160.00 796.785   1
   8   0   5 147.524 200.757   1
   8   0   6 811.791 196.381   1
   8  -2   3 5904.24 773.035   1
   8  -2   4 68.0079 108.764   1
   8  -2   5 3441.34 662.112   1
   8   2   5 4589.92 780.062   1
   8  -2   6 308.666 272.131   1
   8   2   6 205.742 250.354   1
   8  -4   2 3055.12 527.772   1
   8  -4   3 1454.57 397.871   1
   8  -4   4 7589.85 917.307   1
   8  -4   5 1867.15 484.667   1
   8  -4   6 2520.46 602.100   1
   8  -6   1 5836.50 680.357   1
   8  -6   2 286.051 206.664   1
   8  -6   3 1213.43 359.846   1
   8  -6   4 2070.73 458.671   1
   8  -6   5 3697.51 712.030   1
   8  -6   6 329.084 183.547   1
   8  -8   1 2742.99 460.748   1
   8  -8   2 2676.16 464.062   1
   8  -8   3 391.865 217.747   1
   8  -8   4 3517.27 637.732   1
   8  -8   5 539.934 270.400   1
   8  -8   6 7689.26 1008.45   1
   8 -10   0 1644.79 329.410   1
   8 -10   1 3845.50 554.572   1
   8 -10   2 684.653 264.354   1
   8 -10   3 2718.54 528.090   1
   8 -10   4 855.278 235.226   1
   8 -10   5 7252.77 928.328   1
   8 -10   6 297.570 149.435   1
   8 -12   1 2786.54 471.931   1
   8 -12   2 4718.60 654.187   1
   8 -12   3 114.078 287.756   1
   8 -12   4 3286.11 574.224   1
   8 -12   5 788.716 304.570   1
   8 -12   6 3998.91 653.340   1
   8 -14   2 2005.58 401.624   1
   8 -14   3 4527.30 649.492   1
   8 -14   4 771.380 291.271   1
   8 -14   5 2264.72 515.336   1
   8 -16   3 1191.92 322.895   1
   8 -16   4 1000.94 291.675   1
   8 -16   5 1290.35 428.586   1
   9  -1   5 839.238 460.755   1
   9  -3   4 2088.18 486.843   1
   9  -3   5 571.970 228.275   1
   9  -5   3 2346.28 558.636   1
   9  -5   4-344.817 370.213   1
   9  -5   5 1891.97 506.096   1
   9  -7   2 3112.79 570.176   1
   9  -7   3 321.990 142.171   1
   9  -7   4 2141.11 563.195   1
   9  -7   5 2322.50 768.614   1
   9  -9   3 2193.16 444.713   1
   9  -9   4-149.772 134.441   1
   9  -9   5 1859.33 565.258   1
   9 -11   4 1053.15 391.795   1
   0   0   0    0.00    0.00   0

TITL Etio_DT55RTa in Cc
REM Cc (#9 in standard setting)
CELL 0.71073   7.585645  25.834652  10.674134  90.0000  95.6939  90.0000
ZERR    4.00   0.000542   0.002205   0.000658   0.0000   0.0069   0.0000
LATT -7
SYMM  x,-y, z+1/2
SFAC C H N O Cl Fe
UNIT 40.00 32.00 8.00 8.00 12.00 4.00
REM  CrysAlisPro recorded range (K): Min=298.8; max=299.1; aver:298.9
TEMP 26
TREF
HKLF 4
END

_computing_data_collection     'CrysAlisPro system (CCD 42.80a 64-bit (release 13-01-2023))'
_computing_cell_refinement     'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction      'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_cell_length_a                  7.5774(9)
_cell_length_b                  25.815(3)
_cell_length_c                  10.6723(10)
_cell_angle_alpha               90.0
_cell_angle_beta                95.622(11)
_cell_angle_gamma               90.0
_cell_volume                    2077.6(4)
_cell_formula_units_Z                      4.00
_cell_measurement_temperature   298.9(2)
_cell_measurement_reflns_used   1740
_cell_measurement_theta_min     3.6640
_cell_measurement_theta_max     27.5660
_cell_oxdiff_length_a                  7.5870(8)
_cell_oxdiff_length_b                  25.783(2)
_cell_oxdiff_length_c                  10.6728(8)
_cell_oxdiff_angle_alpha               90.000(7)
_cell_oxdiff_angle_beta                95.660(7)
_cell_oxdiff_angle_gamma               90.050(8)
_cell_oxdiff_volume                    2077.6(3)
_cell_oxdiff_measurement_reflns_used   1742
_exptl_crystal_size_max                             0.870
_exptl_crystal_size_mid                             0.598
_exptl_crystal_size_min                             0.087
_exptl_crystal_density_diffrn                       1.523
_exptl_crystal_F_000                              996.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
  -6  -25   -5 0.2924
   5   27    6 0.2921
  10  -11   -4 0.3137
   0  -19   13 0.0033
  -1   31    8 0.3081
  11    0   -1 0.2649
   5   28    6 0.2878
   1   19  -13 0.0659
  -6   14  -10 0.1855
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
-6.2872 -25.2450 -5.3254 -0.6891 -0.2856  0.6660
 5.3199 27.0771  5.9074  0.7513  0.3114 -0.5819
 9.9795 -11.2808 -4.1358 -0.4173 -0.1730 -0.8921
-0.0990 -18.6190 12.8740  0.3829 -0.9237  0.0090
-0.8629 31.1365  7.7515  0.9236  0.3828 -0.0198
10.6962  0.1063 -1.4449 -0.0885 -0.0366 -0.9954
 5.0068 27.5836  6.0734  0.7688  0.3187 -0.5544
 0.9659 18.7956 -12.8791 -0.3813  0.9200 -0.0905
-5.7195 14.0128 -10.4715 -0.3228  0.7789  0.5377
_exptl_absorpt_coefficient_mu                       0.774
_exptl_absorpt_correction_T_min                     0.642
_exptl_absorpt_correction_T_max                     0.937
_exptl_absorpt_correction_type            analytical
_exptl_absorpt_process_details
)
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
)
_oxdiff_exptl_absorpt_empirical_full_min           0.572
_oxdiff_exptl_absorpt_empirical_full_max           1.526
_oxdiff_exptl_absorpt_empirical_details
)
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
)
_diffrn_ambient_temperature 298.9(2)
_diffrn_ambient_environment air
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_detector 'CCD plate'
_diffrn_detector_type AtlasS2
_diffrn_detector_area_resol_mean 5.1783
_diffrn_reflns_number 5132
_diffrn_reflns_av_R_equivalents 0.0408
_diffrn_reflns_av_sigmaI/netI 0.0394
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -30
_diffrn_reflns_limit_k_max 32
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_theta_min 2.8140
_diffrn_reflns_theta_max 29.2702
_diffrn_measured_fraction_theta_max 0.5658
_diffrn_reflns_theta_full 26.3154
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0012247000
_diffrn_orient_matrix_UB_12       0.0163428000
_diffrn_orient_matrix_UB_13       0.0533685000
_diffrn_orient_matrix_UB_21      -0.0090403000
_diffrn_orient_matrix_UB_22       0.0220032000
_diffrn_orient_matrix_UB_23      -0.0400001000
_diffrn_orient_matrix_UB_31      -0.0935034000
_diffrn_orient_matrix_UB_32      -0.0023688000
_diffrn_orient_matrix_UB_33      -0.0034454000
_diffrn_measurement_details
)
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
#--------------------------------------------------------------------------
  1  \w    -40.00  34.00   1.00   16.77    --  -12.87  57.00-180.00   74
  2  \w    -92.00  21.00   1.00   16.77    --  -12.87 -77.00 -90.00  113
)
_diffrn_measurement_method '\w scans'
_space_group_IT_number 9
_space_group_crystal_system monoclinic
_space_group_name_H-M_alt 'C 1 c 1'
_reflns_odcompleteness_completeness		99.86
_reflns_odcompleteness_theta		26.32
_reflns_odcompleteness_iscentric		1

;
_shelx_hkl_checksum              69646
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
Fe1 Fe 0.93294(7) 0.12845(2) 0.97670(6) 0.02840(18) Uani 1 1 d . . . . .
O1 O 1.1455(5) 0.11420(17) 0.9056(3) 0.0364(8) Uani 1 1 d . . . . .
O2 O 0.8056(5) 0.07709(16) 0.8817(3) 0.0378(9) Uani 1 1 d . . . . .
O3 O 0.0824(7) 0.2992(3) 0.7926(6) 0.0898(19) Uani 1 1 d . . . . .
O4 O 0.2300(8) 0.2637(2) 0.9519(5) 0.0797(18) Uani 1 1 d . . . . .
O5 O 0.3587(7) 0.2888(3) 0.7972(5) 0.0812(17) Uani 1 1 d . . . . .
O6 O 0.9208(6) 0.4373(2) 0.5440(5) 0.0599(12) Uani 1 1 d . . . . .
H6A H 0.842756 0.421607 0.500875 0.13(5) Uiso 1 1 calc R . . . .
N1 N 0.7086(6) 0.1472(2) 1.0491(4) 0.0370(9) Uani 1 1 d . . . . .
H1C H 0.647174 0.118663 1.061716 0.044 Uiso 1 1 calc R U . . .
H1D H 0.733945 0.162794 1.123123 0.044 Uiso 1 1 calc R U . . .
N2 N 0.8549(6) 0.1778(2) 0.8475(5) 0.0385(11) Uani 1 1 d . . . . .
N3 N 1.0603(6) 0.1822(2) 1.0877(4) 0.0384(11) Uani 1 1 d . . . . .
H3D H 1.112562 0.205027 1.041045 0.046 Uiso 1 1 calc R U . . .
H3C H 0.983614 0.199080 1.130772 0.046 Uiso 1 1 calc R U . . .
N4 N 1.0119(6) 0.08210(19) 1.1136(4) 0.0301(9) Uani 1 1 d . . . . .
N5 N 0.2203(6) 0.28371(17) 0.8480(4) 0.0380(10) Uani 1 1 d . . . . .
C1 C 0.6013(10) 0.1820(4) 0.9632(9) 0.079(2) Uani 1 1 d . . . . .
H1A H 0.512022 0.161857 0.913376 0.094 Uiso 1 1 calc R U . . .
H1B H 0.540725 0.206704 1.012269 0.094 Uiso 1 1 calc R U . . .
C2 C 0.7060(11) 0.2095(3) 0.8804(9) 0.079(3) Uani 1 1 d . . . . .
H2A H 0.750773 0.241155 0.920946 0.095 Uiso 1 1 calc R U . . .
H2B H 0.632357 0.218976 0.804246 0.095 Uiso 1 1 calc R U . . .
C3 C 0.9221(7) 0.1850(2) 0.7442(5) 0.0385(11) Uani 1 1 d . . . . .
C4 C 1.0773(7) 0.1594(2) 0.7082(5) 0.0379(11) Uani 1 1 d . . . . .
C5 C 1.1322(10) 0.1709(3) 0.5887(5) 0.0536(15) Uani 1 1 d . . . . .
H5 H 1.064557 0.193419 0.535582 0.064 Uiso 1 1 calc R U . . .
C6 C 1.2803(12) 0.1501(3) 0.5496(6) 0.072(2) Uani 1 1 d . . . . .
H6 H 1.316538 0.159014 0.471728 0.086 Uiso 1 1 calc R U . . .
C7 C 1.3783(12) 0.1151(4) 0.6274(7) 0.072(2) Uani 1 1 d . . . . .
H7 H 1.479047 0.099872 0.600560 0.086 Uiso 1 1 calc R U . . .
C8 C 1.3267(9) 0.1031(3) 0.7435(5) 0.0545(16) Uani 1 1 d . . . . .
H8 H 1.393318 0.079267 0.793494 0.065 Uiso 1 1 calc R U . . .
C9 C 1.1783(7) 0.12512(19) 0.7892(5) 0.0326(10) Uani 1 1 d . . . . .
C10 C 1.1940(7) 0.1560(2) 1.1752(5) 0.0438(13) Uani 1 1 d . . . . .
H10A H 1.232117 0.178507 1.245372 0.053 Uiso 1 1 calc R U . . .
H10B H 1.296579 0.146863 1.132316 0.053 Uiso 1 1 calc R U . . .
C11 C 1.1072(7) 0.1075(2) 1.2217(5) 0.0425(13) Uani 1 1 d . . . . .
H11A H 1.196603 0.084408 1.261829 0.051 Uiso 1 1 calc R U . . .
H11B H 1.025858 0.116603 1.282778 0.051 Uiso 1 1 calc R U . . .
C12 C 0.9877(6) 0.0333(2) 1.1151(5) 0.0353(11) Uani 1 1 d . . . . .
C13 C 0.8892(6) 0.0039(2) 1.0179(5) 0.0339(10) Uani 1 1 d . . . . .
C14 C 0.8718(8) -0.0500(2) 1.0353(6) 0.0447(13) Uani 1 1 d . . . . .
H14 H 0.928580 -0.065200 1.107195 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7740(9) -0.0804(3) 0.9497(7) 0.0542(16) Uani 1 1 d . . . . .
H15 H 0.764783 -0.115874 0.962841 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6878(8) -0.0571(2) 0.8416(6) 0.0494(14) Uani 1 1 d . . . . .
H16 H 0.620911 -0.077421 0.782706 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7008(8) -0.0048(2) 0.8216(5) 0.0426(12) Uani 1 1 d . . . . .
H17 H 0.640819 0.009560 0.749715 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8022(6) 0.0277(2) 0.9067(5) 0.0333(10) Uani 1 1 d . . . . .
C19 C 0.8913(11) 0.4875(4) 0.5341(10) 0.083(3) Uani 1 1 d . . . . .
H19A H 0.821447 0.498443 0.599546 0.124 Uiso 1 1 calc R U . . .
H19B H 0.828680 0.494904 0.453528 0.124 Uiso 1 1 calc R U . . .
H19C H 1.002235 0.505641 0.542134 0.124 Uiso 1 1 calc R U . . .
H3 H 0.875(11) 0.212(4) 0.677(8) 0.100 Uiso 1 1 d . U . . .
H12 H 1.025(13) 0.015(4) 1.183(9) 0.100 Uiso 1 1 d . U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0273(3) 0.0295(3) 0.0291(3) 0.0034(3) 0.0057(2) -0.0002(3)
O1 0.0330(17) 0.046(2) 0.0316(17) 0.0086(16) 0.0093(14) 0.0084(16)
O2 0.043(2) 0.039(2) 0.0301(18) 0.0079(16) -0.0039(16) -0.0007(16)
O3 0.060(3) 0.105(5) 0.098(4) 0.010(4) -0.019(3) 0.020(3)
O4 0.087(4) 0.095(4) 0.056(3) 0.032(3) 0.002(3) -0.039(3)
O5 0.070(3) 0.106(5) 0.072(3) 0.014(3) 0.030(3) -0.006(3)
O6 0.044(2) 0.069(3) 0.066(3) -0.003(2) 0.003(2) 0.001(2)
N1 0.032(2) 0.034(2) 0.047(2) -0.003(2) 0.0133(18) -0.0019(18)
N2 0.035(2) 0.032(3) 0.048(3) 0.007(2) 0.005(2) 0.0033(18)
N3 0.041(2) 0.038(3) 0.038(2) -0.0043(19) 0.0117(19) -0.013(2)
N4 0.0305(19) 0.034(3) 0.0257(19) 0.0000(17) 0.0039(16) -0.0002(16)
N5 0.042(2) 0.031(2) 0.041(2) 0.0042(19) 0.0061(19) -0.0074(18)
C1 0.051(4) 0.095(6) 0.094(6) 0.032(5) 0.026(4) 0.035(4)
C2 0.072(5) 0.061(5) 0.109(6) 0.043(5) 0.040(5) 0.037(4)
C3 0.041(3) 0.034(3) 0.039(3) 0.011(2) -0.001(2) -0.004(2)
C4 0.052(3) 0.032(3) 0.030(2) -0.002(2) 0.002(2) -0.010(2)
C5 0.081(4) 0.048(4) 0.032(3) 0.002(2) 0.006(3) -0.006(3)
C6 0.095(5) 0.089(6) 0.036(3) 0.007(3) 0.025(3) 0.001(5)
C7 0.079(5) 0.094(6) 0.047(3) 0.001(4) 0.032(3) 0.026(4)
C8 0.056(4) 0.071(5) 0.038(3) -0.001(3) 0.014(3) 0.017(3)
C9 0.034(2) 0.037(3) 0.027(2) -0.0041(19) 0.005(2) -0.0030(19)
C10 0.038(3) 0.060(4) 0.033(2) -0.007(3) 0.003(2) -0.015(2)
C11 0.045(3) 0.054(4) 0.028(2) 0.001(2) -0.001(2) -0.009(2)
C12 0.030(2) 0.045(3) 0.031(2) 0.009(2) 0.0031(19) 0.000(2)
C13 0.034(2) 0.032(3) 0.037(2) 0.002(2) 0.0089(19) 0.0032(19)
C14 0.046(3) 0.034(3) 0.055(3) 0.003(3) 0.007(3) 0.003(2)
C15 0.058(4) 0.036(3) 0.071(4) -0.011(3) 0.019(3) 0.003(3)
C16 0.050(3) 0.046(3) 0.055(3) -0.022(3) 0.017(3) -0.006(3)
C17 0.046(3) 0.044(3) 0.038(3) -0.011(2) 0.007(2) 0.003(2)
C18 0.029(2) 0.041(3) 0.032(2) -0.003(2) 0.0098(18) 0.0029(19)
C19 0.059(4) 0.086(7) 0.106(7) -0.024(6) 0.021(4) -0.008(4)
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Fe1 O1 93.39(18) . . ?
O2 Fe1 N2 88.6(2) . . ?
O1 Fe1 N2 93.17(19) . . ?
O2 Fe1 N4 94.27(16) . . ?
O1 Fe1 N4 88.28(17) . . ?
N2 Fe1 N4 176.7(2) . . ?
O2 Fe1 N1 88.19(18) . . ?
O1 Fe1 N1 177.1(2) . . ?
N2 Fe1 N1 84.4(2) . . ?
N4 Fe1 N1 94.02(19) . . ?
O2 Fe1 N3 176.3(2) . . ?
O1 Fe1 N3 89.55(19) . . ?
N2 Fe1 N3 93.45(18) . . ?
N4 Fe1 N3 83.6(2) . . ?
N1 Fe1 N3 89.0(2) . . ?
C9 O1 Fe1 125.8(3) . . ?
C18 O2 Fe1 126.9(3) . . ?
C19 O6 H6A 109.5 . . ?
C1 N1 Fe1 110.3(4) . . ?
C1 N1 H1C 109.6 . . ?
Fe1 N1 H1C 109.6 . . ?
C1 N1 H1D 109.6 . . ?
Fe1 N1 H1D 109.6 . . ?
H1C N1 H1D 108.1 . . ?
C3 N2 C2 120.7(5) . . ?
C3 N2 Fe1 126.5(4) . . ?
C2 N2 Fe1 112.8(4) . . ?
C10 N3 Fe1 108.4(4) . . ?
C10 N3 H3D 110.0 . . ?
Fe1 N3 H3D 110.0 . . ?
C10 N3 H3C 110.0 . . ?
Fe1 N3 H3C 110.0 . . ?
H3D N3 H3C 108.4 . . ?
C12 N4 C11 119.8(4) . . ?
C12 N4 Fe1 125.9(3) . . ?
C11 N4 Fe1 114.3(4) . . ?
O3 N5 O4 123.6(6) . . ?
O3 N5 O5 118.6(6) . . ?
O4 N5 O5 117.9(5) . . ?
C2 C1 N1 112.5(6) . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 N2 110.9(6) . . ?
C1 C2 H2A 109.5 . . ?
N2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 125.1(5) . . ?
N2 C3 H3 124(5) . . ?
C4 C3 H3 111(5) . . ?
C9 C4 C5 119.7(6) . . ?
C9 C4 C3 122.4(5) . . ?
C5 C4 C3 117.9(5) . . ?
C6 C5 C4 121.7(6) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 120.2(7) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 122.4(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
O1 C9 C8 118.4(5) . . ?
O1 C9 C4 124.7(5) . . ?
C8 C9 C4 116.8(5) . . ?
N3 C10 C11 107.0(4) . . ?
N3 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N3 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N4 C11 C10 108.0(4) . . ?
N4 C11 H11A 110.1 . . ?
C10 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N4 C12 C13 125.4(4) . . ?
N4 C12 H12 119(6) . . ?
C13 C12 H12 115(6) . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 C18 119.2(5) . . ?
C12 C13 C18 122.3(5) . . ?
C15 C14 C13 122.1(6) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 118.6(6) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 122.0(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
O2 C18 C17 118.2(4) . . ?
O2 C18 C13 124.8(4) . . ?
C17 C18 C13 117.0(5) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Fe1 O2 1.878(4) . ?
Fe1 O1 1.885(4) . ?
Fe1 N2 1.928(5) . ?
Fe1 N4 1.937(4) . ?
Fe1 N1 1.998(4) . ?
Fe1 N3 2.010(5) . ?
O1 C9 1.321(6) . ?
O2 C18 1.304(7) . ?
O3 N5 1.218(6) . ?
O4 N5 1.219(6) . ?
O5 N5 1.235(7) . ?
O6 C19 1.319(10) . ?
O6 H6A 0.8200 . ?
N1 C1 1.470(8) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N2 C3 1.273(7) . ?
N2 C2 1.466(8) . ?
N3 C10 1.473(8) . ?
N3 H3D 0.8900 . ?
N3 H3C 0.8900 . ?
N4 C12 1.275(7) . ?
N4 C11 1.456(7) . ?
C1 C2 1.434(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.435(8) . ?
C3 H3 1.04(9) . ?
C4 C9 1.410(7) . ?
C4 C5 1.412(8) . ?
C5 C6 1.348(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(8) . ?
C8 H8 0.9300 . ?
C10 C11 1.522(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.434(7) . ?
C12 H12 0.89(9) . ?
C13 C14 1.411(8) . ?
C13 C18 1.438(7) . ?
C14 C15 1.367(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.409(7) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
