#------------------------------------------------------------------------------
#$Date: 2025-01-24 05:10:08 +0200 (Fri, 24 Jan 2025) $
#$Revision: 297454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023362
loop_
_publ_author_name
'Voss, J.'
'Stammler, H.G.'
'Sewald, N.'
_publ_section_title
;
 Synthesis and crystal structure of 2,2,2-trichloroethyl
 N-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate
;
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025000441
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C14 H14 Cl3 N5 O3'
_chemical_formula_moiety         'C14 H14 Cl3 N5 O3'
_chemical_formula_sum            'C14 H14 Cl3 N5 O3'
_chemical_formula_weight         406.65
_chemical_name_systematic
;2,2,2-Trichloroethyl
<i>N</i>-{4-[6-(1-hydroxyethyl)-1,2,4,5-tetrazin-3-yl]benzyl}carbamate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                84.8340(16)
_cell_angle_beta                 86.9814(16)
_cell_angle_gamma                83.8568(14)
_cell_formula_units_Z            4
_cell_length_a                   5.68120(9)
_cell_length_b                   9.79735(16)
_cell_length_c                   30.9679(7)
_cell_measurement_reflns_used    17243
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2590
_cell_measurement_theta_min      4.2710
_cell_volume                     1705.22(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5-alpha (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5-alpha (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            7450
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.362
_diffrn_reflns_theta_min         4.305
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.905
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7450
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0692
_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/[\s^2^(Fo^2^)+(0.1045P)^2^+9.5963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                7177
_reflns_number_total             7450
_reflns_threshold_expression     'I > 2\s(I)'
_iucr_refine_instructions_details
;
;
_cod_data_source_file            dj2079.cif
_cod_data_source_block           I
_cod_original_cell_volume        1705.22(5)
_cod_database_code               2023362
_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_estimated_absorpt_t_min   0.383
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_file
;
   0   0   3 53436.9 130.921  -2
   0   0   3 53436.9 130.921   1
   0   0   4 58572.6 162.392  -2
   0   0   4 58572.6 162.392   1
   0   0  -5 167.492 48.8894  -2
   0   0  -5 167.492 48.8894   1
   0   0   6 64619.6 213.983  -2
   0   0   6 64619.6 213.983   1
   0   0  -7 20744.8 210.727  -2
   0   0  -7 20744.8 210.727   1
   0   0   8 174787. 583.332  -2
   0   0   8 174787. 583.332   1
   0   0   9 156870. 453.031  -2
   0   0   9 156870. 453.031   1
   0   0 -10 54909.6 459.632  -2
   0   0 -10 54909.6 459.632   1
   0   0 -11 4762.50 193.944  -2
   0   0 -11 4762.50 193.944   1
   0   0 -12 467.818 87.5398  -2
   0   0 -12 467.818 87.5398   1
   0   0 -13 7024.86 231.570  -2
   0   0 -13 7024.86 231.570   1
   0   0 -14 8437.59 170.316  -2
   0   0 -14 8437.59 170.316   1
   0   0  15 138.048 109.390  -2
   0   0  15 138.048 109.390   1
   0   0 -16 863.104 139.596  -2
   0   0 -16 863.104 139.596   1
   0   0 -17 23644.7 426.857  -2
   0   0 -17 23644.7 426.857   1
   0   0 -18 6007.46 235.228  -2
   0   0 -18 6007.46 235.228   1
   0   0 -19 18545.9 397.434  -2
   0   0 -19 18545.9 397.434   1
   0   0 -20 2222.12 142.129  -2
   0   0 -20 2222.12 142.129   1
   0   0 -21 4061.89 137.971  -2
   0   0 -21 4061.89 137.971   1
   0   0 -22 227.302 127.554  -2
   0   0 -22 227.302 127.554   1
   0   0  23 12917.3 109.699  -2
   0   0  23 12917.3 109.699   1
   0   0 -24 8736.90 100.881  -2
   0   0 -24 8736.90 100.881   1
   0   0 -25 24061.3 384.589  -2
   0   0 -25 24061.3 384.589   1
   0   0 -26 39040.1 186.286  -2
   0   0 -26 39040.1 186.286   1
   0   0 -27 12635.3 122.207  -2
   0   0 -27 12635.3 122.207   1
   0   0 -28 3893.34 82.6310  -2
   0   0 -28 3893.34 82.6310   1
   0   0 -29 14626.7 244.185  -2
   0   0 -29 14626.7 244.185   1
   0   0  30 4089.19 186.468  -2
   0   0  30 4089.19 186.468   1
   0   0  31 4991.73 174.424  -2
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   0   0  32 28957.8 313.674  -2
   0   0  32 28957.8 313.674   1
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   0   0  33 7903.14 168.673   1
   0   0  34 9796.52 140.009  -2
   0   0  34 9796.52 140.009   1
   0   0  35 579.065 68.9060  -2
   0   0  35 579.065 68.9060   1
   0   0 -36 655.012 68.3439  -2
   0   0 -36 655.012 68.3439   1
   0   0 -37 415.983 56.5252  -2
   0   0 -37 415.983 56.5252   1
   0   0 -38 1555.84 74.0201  -2
   0   0 -38 1555.84 74.0201   1
   0  -1  38 219.472 45.5102   1
   0   1 -37 89.5442 32.6114   1
   0  -1  36 1627.16 53.4339   1
   0   1 -35 4849.03 84.1809   1
   0   1 -34 2479.30 98.3270   1
   0   1  35 3939.26 117.842  -2
   0  -1  34 3939.26 117.842   1
   0   1  34 1332.95 90.1559  -2
   0  -1  33 1332.95 90.1559   1
   0   1 -32 171.368 127.147   1
   0   1  33 283.705 100.496  -2
   0  -1  32 283.705 100.496   1
   0   1  32 4273.47 97.7980  -2
   0  -1  31 4273.47 97.7980   1
   0   1  31 6480.13 93.0092  -2
   0  -1  30 6480.13 93.0092   1
   0  -1 -30 3084.41 91.8188  -2
   0   1 -29 3084.41 91.8188   1
   0  -1 -29 1155.36 83.2059  -2
   0   1 -28 1155.36 83.2059   1
   0   1  28 1666.81 76.0907  -2
   0  -1  27 1666.81 76.0907   1
   0   1  27 14261.2 126.738  -2
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   0   1  26 6887.02 103.610  -2
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   0  -1 -25 3486.55 82.7308  -2
   0   1 -24 3486.55 82.7308   1
   0  -1 -24 7119.27 93.4776  -2
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   0   1  22 3454.05 301.539  -2
   0  -1  21 3454.05 301.539   1
   0   1  21 275.870 158.917  -2
   0  -1  20 275.870 158.917   1
   0   1  20 936.303 122.409  -2
   0  -1  19 936.303 122.409   1
   0  -1 -19 1297.37 126.693  -2
   0   1 -18 1297.37 126.693   1
   0  -1 -18 5232.96 182.786  -2
   0   1 -17 5232.96 182.786   1
   0  -1 -17 16596.5 217.129  -2
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   0  -1  -8 10869.5 325.781  -2
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   0  -1   6 3505.98 111.099   1
   0  -1  -7 9241.55 309.975  -2
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   0   1  -4 3062.65 121.404   1
   0   1  -3 453.051 88.5320   1
   0   1   4 1110.83 87.6675  -2
   0  -1   3 1110.83 87.6675   1
   0   1  -2 2703.06 59.2807   1
   0  -1   1 2908.56 66.8168   1
   0   1   0 103.555 31.6590   1
   0  -1  -1 1513.24 57.8110   1
   0   1   0 3045.17 99.2738  -2
   0  -1  -1 3045.17 99.2738   1
   0  -1  -2 727.559 59.7098   1
   0  -1  -3 269.303 23.7935   1
   0  -1  -4 5886.39 81.4384   1
   0  -1  -5 10350.6 95.5646   1
   0   1   6 19675.3 182.106   1
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   0   1  -6 56959.1 290.182  -2
   0  -1  -7 56959.1 290.182   1
   0   1   8 68427.7 384.703   1
   0   1  -7 79785.5 377.573  -2
   0  -1  -8 79785.5 377.573   1
   0   1  -8 128665. 488.818  -2
   0  -1  -9 128665. 488.818   1
   0  -1   9 75716.2 444.627  -2
   0   1  10 75716.2 444.627   1
   0  -1  10 24289.5 296.329  -2
   0   1  11 24289.5 296.329   1
   0   1 -11 2004.56 129.226  -2
   0  -1 -12 2004.56 129.226   1
   0  -1  12 3797.12 125.318  -2
   0   1  13 3797.12 125.318   1
   0   1 -13 9740.59 152.384  -2
   0  -1 -14 9740.59 152.384   1
   0   1 -14 16319.6 256.587  -2
   0  -1 -15 16319.6 256.587   1
   0  -1  15 13195.5 175.882  -2
   0   1  16 13195.5 175.882   1
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   0  -1 -17 8215.15 174.617   1
   0  -1  17 2853.83 173.312  -2
   0   1  18 2853.83 173.312   1
   0   1 -18 10415.5 198.800  -2
   0  -1 -19 10415.5 198.800   1
   0  -1  19 7634.58 188.135  -2
   0   1  20 7634.58 188.135   1
   0  -1 -21 308.555 164.952   1
   0  -1  20 1164.26 172.946  -2
   0   1  21 1164.26 172.946   1
   0  -1 -22 11209.9 362.766   1
   0  -1  21 12288.2 245.323  -2
   0   1  22 12288.2 245.323   1
   0   1 -22 23653.7 213.248  -2
   0  -1 -23 23653.7 213.248   1
   0  -1 -24 9749.73 411.083   1
   0   1 -23 15630.4 207.205  -2
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   0  -1 -25 7366.72 136.108   1
   0   1 -25 6253.34 134.456  -2
   0  -1 -26 6253.34 134.456   1
   0   1 -26 6841.80 152.412  -2
   0  -1 -27 6841.80 152.412   1
   0   1 -27 4170.80 153.537  -2
   0  -1 -28 4170.80 153.537   1
   0  -1 -29 1976.47 179.782   1
   0  -1  28 2529.31 120.707  -2
   0   1  29 2529.31 120.707   1
   0  -1 -30 192.460 153.364   1
   0   1 -29 729.857 96.5979  -2
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   0   1 -30 1865.82 97.5381  -2
   0  -1 -31 1865.82 97.5381   1
   0   1 -31 2355.45 98.1046  -2
   0  -1 -32 2355.45 98.1046   1
   0   1 -32 243.513 84.7440  -2
   0  -1 -33 243.513 84.7440   1
   0  -1 -34 273.647 71.9908   1
   0  -1  33 526.209 104.291  -2
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   0  -1 -35 1436.60 63.1182   1
   0  -1  34 1787.93 140.964  -2
   0   1  35 1787.93 140.964   1
   0  -1 -36 340.918 54.0669   1
   0  -1 -37 366.575 41.5904   1
   0   1  38 3361.99 64.9647   1
   0  -2 -38 4902.75 100.257  -2
   0   2 -37 4902.75 100.257   1
   0   2  37 6410.41 96.1877  -2
   0  -2  36 6410.41 96.1877   1
   0  -2 -36 615.924 57.3589  -2
   0   2 -35 615.924 57.3589   1
   0   2  35 2730.50 99.2761  -2
   0  -2  34 2730.50 99.2761   1
   0   2  34 1313.58 75.7235  -2
   0  -2  33 1313.58 75.7235   1
   0   2  33 5410.40 97.8576  -2
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   0   2  32 344.243 59.2684  -2
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   0   2  31 4692.43 102.800  -2
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   0   2  30 3625.35 102.685  -2
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   0  -2 -29 12939.0 140.007  -2
   0   2 -28 12939.0 140.007   1
   0   2  28 109996. 504.094  -2
   0  -2  27 109996. 504.094   1
   0  -2 -27 2118.19 81.7374  -2
   0   2 -26 2118.19 81.7374   1
   0   2  26 36065.2 294.668  -2
   0  -2  25 36065.2 294.668   1
   0  -2 -25 67313.0 380.174  -2
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   0   2  24 2490.48 99.0405  -2
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   0   2  23 5110.32 81.3067  -2
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   0   2  21 34857.8 548.627  -2
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   0  -2 -20 129615. 977.030  -2
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   0  -2 -19 154676. 1021.42  -2
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   0  -2 -16 3833.63 174.351  -2
   0   2 -15 3833.63 174.351   1
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   0   2 -14 98170.2 748.750   1
   0  -2 -14 8716.29 213.093  -2
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   0   2  13 20711.1 289.502  -2
   0  -2  12 20711.1 289.502   1
   0   2  12 34171.1 403.129  -2
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   0  -2 -11 70053.6 561.702  -2
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   0   2   9 38599.2 340.340  -2
   0  -2   8 38599.2 340.340   1
   0   2   8 117139. 611.397  -2
   0  -2   7 117139. 611.397   1
   0   2   7 46878.8 300.841  -2
   0  -2   6 46878.8 300.841   1
   0  -2  -6 80323.1 383.592  -2
   0   2  -5 80323.1 383.592   1
   0  -2  -5 56651.8 385.516  -2
   0   2  -4 56651.8 385.516   1
   0   2   4 50197.5 355.028  -2
   0  -2   3 50197.5 355.028   1
   0   2   3 11662.5 194.334  -2
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   0   2   2 125631. 558.192  -2
   0  -2   1 125631. 558.192   1
   0   2   1 75087.8 421.111  -2
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   0  -2   0 177329. 506.349  -2
   0   2   1 177329. 506.349   1
   0   2  -1 37451.0 184.520  -2
   0  -2  -2 37451.0 184.520   1
   0   2  -2 13796.2 112.991  -2
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  -6  -6   7 6578.29 140.806   1
  -6  -6 -12 9090.48 128.222  -2
   6   6  -6 9090.48 128.222   1
  -6  -6 -11 3905.36 109.472  -2
   6   6  -5 3905.36 109.472   1
  -6  -6 -10 3491.27 111.298  -2
   6   6  -4 3491.27 111.298   1
  -6  -6  -9 654.539 91.1883  -2
   6   6  -3 654.539 91.1883   1
  -6  -6  -8 2018.21 90.0664  -2
   6   6  -2 2018.21 90.0664   1
  -6  -6  -7 2396.45 78.0209  -2
   6   6  -1 2396.45 78.0209   1
  -6  -6  -6 677.146 85.7316  -2
   6   6   0 677.146 85.7316   1
   6   6   5 562.140 53.5256  -2
  -6  -6  -1 562.140 53.5256   1
   6   6   4 661.511 66.0432  -2
  -6  -6  -2 661.511 66.0432   1
   6   6   3 1505.88 107.214  -2
  -6  -6  -3 1505.88 107.214   1
  -6  -6  -2 4601.34 113.464  -2
   6   6   4 4601.34 113.464   1
  -6  -6  -1 1120.66 86.0412  -2
   6   6   5 1120.66 86.0412   1
  -6  -6   0 230.401 77.6253  -2
   6   6   6 230.401 77.6253   1
  -6  -6   1 2210.41 124.569  -2
   6   6   7 2210.41 124.569   1
  -6  -6   2 6339.09 131.521  -2
   6   6   8 6339.09 131.521   1
  -6  -6   3 592.292 97.3398  -2
   6   6   9 592.292 97.3398   1
  -6  -6   4 2025.69 105.496  -2
   6   6  10 2025.69 105.496   1
   6   6  -5 1060.08 77.6051  -2
  -6  -6 -11 1060.08 77.6051   1
   6   6  -6 2928.08 100.959  -2
  -6  -6 -12 2928.08 100.959   1
   6   6  -7 8946.51 134.160  -2
  -6  -6 -13 8946.51 134.160   1
   6   6  -8 201.100 60.5837  -2
  -6  -6 -14 201.100 60.5837   1
   6   6  -9 4515.37 91.8792  -2
  -6  -6 -15 4515.37 91.8792   1
   6   6 -10 3334.68 101.956  -2
  -6  -6 -16 3334.68 101.956   1
   6   7  13 1851.09 95.4299  -2
  -6  -7   6 1851.09 95.4299   1
   6   7  12 6330.09 132.917  -2
  -6  -7   5 6330.09 132.917   1
   6   7  11 2717.49 69.3053  -2
  -6  -7   4 2717.49 69.3053   1
   6   7  10 347.042 57.6472  -2
  -6  -7   3 347.042 57.6472   1
   6   7   9 523.428 60.9584  -2
  -6  -7   2 523.428 60.9584   1
   6   7   8 858.720 68.5643  -2
  -6  -7   1 858.720 68.5643   1
   6   7   7 3135.82 86.5518  -2
  -6  -7   0 3135.82 86.5518   1
   6   7   6 6620.86 97.5280  -2
  -6  -7  -1 6620.86 97.5280   1
   6   7   5 7534.79 101.612  -2
  -6  -7  -2 7534.79 101.612   1
   6   7   4 4397.58 85.8205  -2
  -6  -7  -3 4397.58 85.8205   1
  -6  -7  -3 2602.89 109.140  -2
   6   7   4 2602.89 109.140   1
  -6  -7  -2 2337.93 90.9606  -2
   6   7   5 2337.93 90.9606   1
  -6  -7  -1 3618.21 95.5198  -2
   6   7   6 3618.21 95.5198   1
  -6  -7   0 4790.83 115.933  -2
   6   7   7 4790.83 115.933   1
  -6  -7   1 6091.81 118.765  -2
   6   7   8 6091.81 118.765   1
  -6  -7   2 3941.80 102.611  -2
   6   7   9 3941.80 102.611   1
   6   7  -3 1533.48 68.6871  -2
  -6  -7 -10 1533.48 68.6871   1
   6   7  -4 767.803 60.7458  -2
  -6  -7 -11 767.803 60.7458   1
   6   7  -5 980.516 78.9351  -2
  -6  -7 -12 980.516 78.9351   1
   7  -1   5 1452.95 69.1133  -2
  -7   1   2 1452.95 69.1133   1
  -7   1  -4 2728.94 100.524  -2
   7  -1  -1 2728.94 100.524   1
  -7   1  -3 5339.69 125.117  -2
   7  -1   0 5339.69 125.117   1
  -7   1  -2 4941.02 118.496  -2
   7  -1   1 4941.02 118.496   1
  -7   1  -1 4675.98 92.9450  -2
   7  -1   2 4675.98 92.9450   1
  -7   1   0 2248.99 74.4890  -2
   7  -1   3 2248.99 74.4890   1
  -7   1   1 1313.87 66.5772  -2
   7  -1   4 1313.87 66.5772   1
   7  -1  -2 2048.67 87.2730  -2
  -7   1  -5 2048.67 87.2730   1
  -7   0  -8 1984.40 72.2609  -2
   7   0  -5 1984.40 72.2609   1
   7   0   7 1618.12 64.9250  -2
  -7   0   4 1618.12 64.9250   1
  -7   0  -6 1766.81 72.6722  -2
   7   0  -3 1766.81 72.6722   1
  -7   0  -5 421.673 83.3023  -2
   7   0  -2 421.673 83.3023   1
  -7   0  -4 2532.91 73.6534  -2
   7   0  -1 2532.91 73.6534   1
  -7   0  -3 228.386 92.0540  -2
   7   0   0 228.386 92.0540   1
  -7   0  -2 570.280 71.7887  -2
   7   0   1 570.280 71.7887   1
  -7   0  -1 1584.38 53.6703  -2
   7   0   2 1584.38 53.6703   1
  -7   0   0 697.467 80.3508  -2
   7   0   3 697.467 80.3508   1
  -7   0   1 500.480 45.2268  -2
   7   0   4 500.480 45.2268   1
  -7   0   2 156.217 59.8573  -2
   7   0   5 156.217 59.8573   1
  -7   0   3 336.043 46.1878  -2
   7   0   6 336.043 46.1878   1
   7   0  -4 943.738 55.7278  -2
  -7   0  -7 943.738 55.7278   1
  -7  -1  -9 873.493 71.2346  -2
   7   1  -5 873.493 71.2346   1
   7   1  -4-22.2841 103.039   1
  -7  -1  -8 67.8636 42.1849  -2
   7   1  -4 67.8636 42.1849   1
  -7  -1  -7 889.139 60.7512  -2
   7   1  -3 889.139 60.7512   1
  -7  -1  -6 4732.15 84.5089  -2
   7   1  -2 4732.15 84.5089   1
  -7  -1  -5 14146.7 125.171  -2
   7   1  -1 14146.7 125.171   1
  -7  -1  -4 24273.9 160.588  -2
   7   1   0 24273.9 160.588   1
  -7  -1  -3 18314.8 102.381  -2
   7   1   1 18314.8 102.381   1
  -7  -1  -2 18158.6 145.118  -2
   7   1   2 18158.6 145.118   1
  -7  -1  -1 8305.00 101.467  -2
   7   1   3 8305.00 101.467   1
  -7  -1   0 2152.46 85.8016  -2
   7   1   4 2152.46 85.8016   1
   7   1   5 468.616 133.664   1
  -7  -1   1 4238.83 95.5696  -2
   7   1   5 4238.83 95.5696   1
  -7  -1   2 3048.13 82.9775  -2
   7   1   6 3048.13 82.9775   1
  -7  -1   3 716.591 60.0510  -2
   7   1   7 716.591 60.0510   1
  -7  -1   4 53.9701 51.7655  -2
   7   1   8 53.9701 51.7655   1
  -7  -1   5 145.630 50.7736  -2
   7   1   9 145.630 50.7736   1
   7   1  -6 394.065 76.3394  -2
  -7  -1 -10 394.065 76.3394   1
  -7  -2  -8 522.987 97.0982  -2
   7   2  -4 522.987 97.0982   1
  -7  -2  -7 3776.20 81.8652  -2
   7   2  -3 3776.20 81.8652   1
  -7  -2  -6 6539.66 98.1828  -2
   7   2  -2 6539.66 98.1828   1
  -7  -2  -5 8780.69 111.597  -2
   7   2  -1 8780.69 111.597   1
  -7  -2  -4 9156.52 113.693  -2
   7   2   0 9156.52 113.693   1
  -7  -2  -3 3621.42 86.2704  -2
   7   2   1 3621.42 86.2704   1
  -7  -2  -2 671.957 69.2858  -2
   7   2   2 671.957 69.2858   1
  -7  -2  -1 724.514 69.2453  -2
   7   2   3 724.514 69.2453   1
  -7  -2   0 1357.90 72.2458  -2
   7   2   4 1357.90 72.2458   1
  -7  -2   1 1313.71 69.3362  -2
   7   2   5 1313.71 69.3362   1
  -7  -2   2 1498.52 69.0983  -2
   7   2   6 1498.52 69.0983   1
   7   2  -3 955.832 85.6598  -2
  -7  -2  -7 955.832 85.6598   1
   7   2  -4 171.603 74.6730  -2
  -7  -2  -8 171.603 74.6730   1
   7   2  -5 48.3649 72.9171  -2
  -7  -2  -9 48.3649 72.9171   1
  -7  -3  -8 487.181 97.0376  -2
   7   3  -3 487.181 97.0376   1
  -7  -3  -3 76.8131 49.2404  -2
   7   3   2 76.8131 49.2404   1
  -7  -3  -2 634.212 51.6566  -2
   7   3   3 634.212 51.6566   1
  -7  -3  -1 1590.14 109.917  -2
   7   3   4 1590.14 109.917   1
  -7  -3   0 4285.97 123.650  -2
   7   3   5 4285.97 123.650   1
   0   0   0 0.00000 0.00000   0
TITL Voss04_twin1_hklf4 in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184   5.681202   9.797348  30.967904  84.8340  86.9814  83.8568
ZERR    4.00   0.000093   0.000159   0.000670   0.0016   0.0016   0.0014
LATT  1
SFAC C H N O Cl
UNIT 56.00 56.00 20.00 12.00 12.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 5
BASF 0.24937
END
;
_shelx_hkl_checksum              35321
_shelx_res_file
;
TITL voss04_twin1_hklf4_a.res in P-1
    voss04_twin1_hklf4.res
    created by SHELXL-2018/3 at 15:17:20 on 18-Sep-2023
REM Old TITL voss04_twin1_hklf4_a.res in P-1
REM SHELXT solution in P-1: R1 0.170, Rweak 0.016, Alpha 0.085
REM <I/s> 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C37 N3 O4 Cl6
rem HTAB O6 O6B_$3
CELL 1.54184 5.681202 9.797348 30.967904 84.834 86.9814 83.8568
ZERR 4 0.000093 0.000159 0.00067 0.0016 0.0016 0.0014
LATT 1
SFAC C H Cl N O
UNIT 56 56 12 20 12
EQIV $1 -X,2-Y,-Z
EQIV $2 +X,1+Y,+Z
EQIV $3 -1+X,+Y,+Z
EQIV $4 -1+X,1+Y,+Z
SADI O3 C13 O3B C13 O6B_$1 C27_$1 O6_$1 C27_$1
SIMU 0.001 0.002 2 O3B C13 O6B C27
SADI N5 H5 N10 H10a
L.S. 4 0 0
PLAN  5
SIZE 0.011 0.14 0.233
TEMP -173.15(10)
CONF
HTAB N5 O5_$2
HTAB N10 O2
HTAB O3B O6B_$1
HTAB O6 N4_$3
HTAB O3 N9_$4
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT -5 -2 2
OMIT -3 -2 6
OMIT 1 1 13
OMIT 5 -2 5
OMIT 5 2 5
REM <olex2.extras>
REM <HklSrc "%.\\Voss04_twin1_hklf5.hkl">
REM </olex2.extras>
WGHT    0.104500    9.596300
BASF   0.12340
FVAR       4.09453   0.83701   0.78122
CL1   3    1.132208    0.088238    0.429254    11.00000    0.02852    0.02473 =
         0.04460    0.00721   -0.01482   -0.00080
CL2   3    0.694992    0.261228    0.445499    11.00000    0.02336    0.03900 =
         0.03518   -0.00729    0.00660   -0.00868
CL3   3    1.093096    0.375988    0.399194    11.00000    0.01750    0.01843 =
         0.03513   -0.00482   -0.00448   -0.00267
O1    5    0.704806    0.302207    0.346677    11.00000    0.01674    0.01321 =
         0.03440   -0.00013   -0.00872   -0.00385
O2    5    0.464018    0.156978    0.323110    11.00000    0.02711    0.01216 =
         0.03745   -0.00274   -0.00755   -0.00495
PART 1
O3    5   -0.312782    1.259833    0.077083    21.00000    0.06911    0.03443 =
         0.06541    0.01187   -0.00157    0.00689
AFIX 147
H3    2   -0.457723    1.253027    0.074885    21.00000   -1.50000
AFIX   0
PART 2
O3B   5    0.040650    1.180755    0.032625   -21.00000    0.09151    0.03524 =
         0.03972    0.00899   -0.00103    0.00169
AFIX 147
H3B   2    0.062683    1.132429    0.011423   -21.00000   -1.50000
AFIX   0
PART 0
N1    4   -0.205953    0.914974    0.158382    11.00000    0.04433    0.02542 =
         0.03068    0.00336   -0.00479    0.00360
N2    4   -0.258798    1.015158    0.127847    11.00000    0.06071    0.02631 =
         0.03256    0.00203   -0.00803    0.01047
N3    4    0.101500    0.957669    0.089917    11.00000    0.06047    0.04415 =
         0.03144    0.01139    0.00206   -0.00406
N4    4    0.156595    0.856086    0.119928    11.00000    0.04027    0.04208 =
         0.03061    0.00867    0.00061   -0.00146
N5    4    0.412082    0.388217    0.304335    11.00000    0.02118    0.01165 =
         0.02909   -0.00118   -0.00875   -0.00709
H5    2    0.425289    0.471235    0.312056    11.00000    0.02141
C1    1    0.934943    0.228412    0.408192    11.00000    0.01209    0.01786 =
         0.03660   -0.00022   -0.00722   -0.00061
C2    1    0.849037    0.186459    0.366020    11.00000    0.02058    0.01407 =
         0.02793   -0.00163   -0.00431    0.00189
AFIX  23
H2A   2    0.985741    0.160333    0.346223    11.00000   -1.20000
H2B   2    0.755748    0.106562    0.371964    11.00000   -1.20000
AFIX   0
C3    1    0.519203    0.274283    0.324467    11.00000    0.01516    0.01591 =
         0.02676   -0.00063   -0.00164   -0.00418
C4    1    0.192108    0.381452    0.282711    11.00000    0.01685    0.01733 =
         0.03556    0.00324   -0.01085   -0.00723
AFIX  23
H4A   2    0.058991    0.380919    0.304661    11.00000   -1.20000
H4B   2    0.202155    0.294306    0.268512    11.00000   -1.20000
AFIX   0
C5    1    0.142663    0.500752    0.249263    11.00000    0.01897    0.01559 =
         0.02819   -0.00103   -0.00920   -0.00590
C6    1   -0.074074    0.579315    0.249487    11.00000    0.02042    0.01646 =
         0.02971   -0.00157   -0.00273   -0.00477
AFIX  43
H6    2   -0.191793    0.558846    0.271351    11.00000   -1.20000
AFIX   0
C7    1   -0.121944    0.687575    0.218232    11.00000    0.02406    0.01703 =
         0.02899   -0.00113   -0.00455   -0.00243
AFIX  43
H7    2   -0.271988    0.740636    0.218868    11.00000   -1.20000
AFIX   0
C8    1    0.047175    0.719201    0.186024    11.00000    0.02593    0.01831 =
         0.02397   -0.00291   -0.00539   -0.00398
C9    1    0.267984    0.640996    0.185498    11.00000    0.02417    0.02722 =
         0.02776   -0.00115    0.00081   -0.00262
AFIX  43
H9    2    0.386199    0.662407    0.163834    11.00000   -1.20000
AFIX   0
C10   1    0.313738    0.531990    0.216746    11.00000    0.01985    0.02208 =
         0.03343   -0.00151   -0.00077    0.00285
AFIX  43
H10   2    0.462872    0.477978    0.216052    11.00000   -1.20000
AFIX   0
C11   1   -0.003953    0.834155    0.153003    11.00000    0.03093    0.02162 =
         0.02407   -0.00254   -0.00517   -0.00455
C12   1   -0.106244    1.031799    0.094490    11.00000    0.07596    0.02840 =
         0.02693    0.00094   -0.01007    0.00098
C13   1   -0.173460    1.143012    0.058708    11.00000    0.09093    0.03469 =
         0.03905    0.00866   -0.00146    0.00183
PART 1
AFIX  13
H13   2   -0.026605    1.174380    0.043490    21.00000   -1.20000
AFIX  13
PART 2
H13A  2   -0.262563    1.225676    0.070826   -21.00000   -1.20000
AFIX   0
PART 0
C14   1   -0.314926    1.085421    0.027632    11.00000    0.14665    0.07654 =
         0.06116    0.01072   -0.04815    0.00329
AFIX 137
H14A  2   -0.466918    1.064440    0.041722    11.00000   -1.50000
H14B  2   -0.228721    1.000804    0.017905    11.00000   -1.50000
H14C  2   -0.343324    1.152675    0.002581    11.00000   -1.50000
AFIX   0
CL4   3    0.316597   -0.297159    0.440652    11.00000    0.01465    0.04301 =
         0.03753    0.00472   -0.00516   -0.01080
CL5   3    0.766377   -0.392055    0.477348    11.00000    0.02288    0.02017 =
         0.03006    0.00538   -0.00637    0.00136
CL6   3    0.644929   -0.102729    0.454960    11.00000    0.04123    0.01486 =
         0.03543   -0.00321   -0.01134   -0.00345
O4    5    0.630540   -0.185437    0.363718    11.00000    0.02264    0.01546 =
         0.02874    0.00202   -0.00650   -0.00247
O5    5    0.442395   -0.346106    0.333893    11.00000    0.05151    0.00661 =
         0.04249   -0.00332   -0.02037   -0.00134
PART 1
O6    5   -0.296685    0.752060    0.077885    31.00000    0.07822    0.04178 =
         0.07380    0.01364   -0.01156    0.00632
AFIX 147
H6A   2   -0.441892    0.742144    0.078460    31.00000   -1.50000
AFIX   0
PART 2
O6B   5    0.066089    0.669420    0.039652   -31.00000    0.09182    0.04935 =
         0.04841    0.01477   -0.00308   -0.00294
AFIX 147
H6B   2    0.073883    0.650586    0.013651   -31.00000   -1.50000
AFIX   0
PART 0
N6    4   -0.197938    0.406831    0.160962    11.00000    0.04730    0.02938 =
         0.02683    0.00162   -0.00550    0.00512
N7    4   -0.246379    0.507445    0.130411    11.00000    0.05516    0.02999 =
         0.03411    0.00199   -0.00895    0.00899
N8    4    0.110101    0.438960    0.091733    11.00000    0.05398    0.05313 =
         0.03161    0.01372   -0.00492   -0.00695
N9    4    0.161430    0.337019    0.122021    11.00000    0.04327    0.04283 =
         0.02618    0.00651   -0.00164   -0.00618
N10   4    0.365885   -0.117574    0.314286    11.00000    0.02937    0.01121 =
         0.03043   -0.00270   -0.01383   -0.00444
H10A  2    0.395572   -0.038881    0.322853    11.00000    0.02361
C15   1    0.623562   -0.270380    0.439746    11.00000    0.00814    0.02196 =
         0.02747    0.00390   -0.00346   -0.00353
C16   1    0.736324   -0.287939    0.394466    11.00000    0.02593    0.02454 =
         0.02199    0.00133   -0.00627    0.00336
AFIX  23
H16A  2    0.908502   -0.280039    0.394745    11.00000   -1.20000
H16B  2    0.714738   -0.380646    0.385943    11.00000   -1.20000
AFIX   0
C17   1    0.473943   -0.226437    0.336647    11.00000    0.02822    0.01677 =
         0.02320   -0.00263   -0.00676   -0.00017
C18   1    0.177010   -0.135029    0.285549    11.00000    0.02866    0.01978 =
         0.03184    0.00230   -0.01314   -0.00743
AFIX  23
H18A  2    0.028851   -0.147025    0.303129    11.00000   -1.20000
H18B  2    0.220077   -0.219402    0.270328    11.00000   -1.20000
AFIX   0
C19   1    0.134616   -0.012763    0.252380    11.00000    0.02811    0.01721 =
         0.02415   -0.00249   -0.01042   -0.00197
C20   1   -0.082854    0.067119    0.252172    11.00000    0.02568    0.01745 =
         0.02306   -0.00241   -0.00324   -0.00877
AFIX  43
H20   2   -0.203089    0.046435    0.273515    11.00000   -1.20000
AFIX   0
C21   1   -0.125922    0.177043    0.220992    11.00000    0.02316    0.01925 =
         0.02681   -0.00480   -0.00594    0.00178
AFIX  43
H21   2   -0.274288    0.231891    0.221342    11.00000   -1.20000
AFIX   0
C22   1    0.048203    0.206720    0.189284    11.00000    0.02471    0.02143 =
         0.02081   -0.00314   -0.00453   -0.00475
C23   1    0.266330    0.126997    0.189438    11.00000    0.03158    0.02496 =
         0.02611   -0.00107   -0.00206   -0.00138
AFIX  43
H23   2    0.386184    0.146932    0.167935    11.00000   -1.20000
AFIX   0
C24   1    0.308875    0.018341    0.221001    11.00000    0.02561    0.01982 =
         0.03356   -0.00173   -0.00397    0.00161
AFIX  43
H24   2    0.458556   -0.035162    0.221115    11.00000   -1.20000
AFIX   0
C25   1    0.001967    0.321650    0.155513    11.00000    0.03328    0.02088 =
         0.02447   -0.00346   -0.00569   -0.00471
C26   1   -0.092895    0.518095    0.096721    11.00000    0.06819    0.03760 =
         0.03069    0.00701   -0.01169   -0.00427
C27   1   -0.160055    0.631341    0.060558    11.00000    0.09111    0.04872 =
         0.04725    0.01406   -0.00383   -0.00249
PART 1
AFIX  13
H27   2   -0.013816    0.659602    0.044318    31.00000   -1.20000
AFIX  13
PART 2
H27A  2   -0.246526    0.713110    0.073622   -31.00000   -1.20000
AFIX   0
PART 0
C28   1   -0.315636    0.577194    0.030651    11.00000    0.17641    0.07892 =
         0.07910    0.01550   -0.06958   -0.00088
AFIX 137
H28A  2   -0.239850    0.489798    0.021050    11.00000   -1.50000
H28B  2   -0.342077    0.643866    0.005394    11.00000   -1.50000
H28C  2   -0.467882    0.562106    0.045729    11.00000   -1.50000
AFIX   0
HKLF 5
REM  voss04_twin1_hklf4_a.res in P-1
REM wR2 = 0.2064, GooF = S = 1.046, Restrained GooF = 1.045 for all data
REM R1 = 0.0692 for 7177 Fo > 4sig(Fo) and 0.0715 for all 7450 data
REM 486 parameters refined using 19 restraints
END
WGHT      0.1045      9.5962
REM Highest difference peak  0.768,  deepest hole -0.905,  1-sigma level  0.119
Q1    1  -0.1379  1.1437  0.0215  11.00000  0.05    0.77
Q2    1   0.7872 -0.2573  0.4380  11.00000  0.05    0.70
Q3    1   1.1162 -0.1267  0.3993  11.00000  0.05    0.67
Q4    1   0.7248  0.0657  0.4812  11.00000  0.05    0.62
Q5    1   1.3538  0.2161  0.4381  11.00000  0.05    0.61
;
_shelx_res_checksum              91164
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 1.1322(2) 0.08824(14) 0.42925(5) 0.0329(3) Uani d 1 . .
Cl Cl2 0.6950(2) 0.26123(16) 0.44550(5) 0.0321(3) Uani d 1 . .
Cl Cl3 1.0931(2) 0.37599(12) 0.39919(4) 0.0234(3) Uani d 1 . .
O O1 0.7048(6) 0.3022(4) 0.34668(12) 0.0211(7) Uani d 1 . .
O O2 0.4640(7) 0.1570(4) 0.32311(13) 0.0251(8) Uani d 1 . .
O O3 -0.3128(14) 1.2598(7) 0.0771(2) 0.058(2) Uani d 0.837(12) A 1
H H3 -0.457723 1.253027 0.074885 0.087 Uiso calc 0.837(12) A 1
O O3B 0.041(5) 1.181(3) 0.0326(10) 0.057(2) Uani d 0.163(12) A 2
H H3B 0.062683 1.132429 0.011423 0.085 Uiso calc 0.163(12) A 2
N N1 -0.2060(10) 0.9150(5) 0.15838(16) 0.0342(11) Uani d 1 . .
N N2 -0.2588(12) 1.0152(6) 0.12785(17) 0.0410(13) Uani d 1 . .
N N3 0.1015(12) 0.9577(7) 0.08992(18) 0.0465(15) Uani d 1 . .
N N4 0.1566(10) 0.8561(6) 0.11993(17) 0.0386(12) Uani d 1 . .
N N5 0.4121(8) 0.3882(4) 0.30433(14) 0.0200(8) Uani d 1 . .
H H5 0.425(11) 0.471(6) 0.3121(19) 0.021(15) Uiso d 1 . .
C C1 0.9349(9) 0.2284(5) 0.40819(18) 0.0222(10) Uani d 1 . .
C C2 0.8490(9) 0.1865(5) 0.36602(17) 0.0210(10) Uani d 1 . .
H H2A 0.985741 0.160333 0.346223 0.025 Uiso calc 1 . .
H H2B 0.755748 0.106562 0.371964 0.025 Uiso calc 1 . .
C C3 0.5192(9) 0.2743(5) 0.32447(16) 0.0191(9) Uani d 1 . .
C C4 0.1921(9) 0.3815(5) 0.28271(18) 0.0228(10) Uani d 1 . .
H H4A 0.058991 0.380919 0.304661 0.027 Uiso calc 1 . .
H H4B 0.202155 0.294306 0.268512 0.027 Uiso calc 1 . .
C C5 0.1427(9) 0.5008(5) 0.24926(17) 0.0204(10) Uani d 1 . .
C C6 -0.0741(9) 0.5793(5) 0.24949(17) 0.0220(10) Uani d 1 . .
H H6 -0.191793 0.558846 0.271351 0.026 Uiso calc 1 . .
C C7 -0.1219(10) 0.6876(5) 0.21823(17) 0.0233(10) Uani d 1 . .
H H7 -0.271988 0.740636 0.218868 0.028 Uiso calc 1 . .
C C8 0.0472(10) 0.7192(5) 0.18602(16) 0.0224(10) Uani d 1 . .
C C9 0.2680(10) 0.6410(6) 0.18550(18) 0.0265(11) Uani d 1 . .
H H9 0.386199 0.662407 0.163834 0.032 Uiso calc 1 . .
C C10 0.3137(9) 0.5320(6) 0.21675(18) 0.0255(11) Uani d 1 . .
H H10 0.462872 0.477978 0.216052 0.031 Uiso calc 1 . .
C C11 -0.0040(10) 0.8342(6) 0.15300(17) 0.0252(11) Uani d 1 . .
C C12 -0.1062(16) 1.0318(7) 0.0945(2) 0.0441(17) Uani d 1 . .
C C13 -0.1735(18) 1.1430(8) 0.0587(2) 0.056(2) Uani d 1 . .
H H13 -0.026605 1.174380 0.043490 0.068 Uiso calc 0.837(12) A 1
H H13A -0.262563 1.225676 0.070826 0.068 Uiso calc 0.163(12) A 2
C C14 -0.315(3) 1.0854(13) 0.0276(4) 0.095(4) Uani d 1 . .
H H14A -0.466918 1.064440 0.041722 0.143 Uiso calc 1 . .
H H14B -0.228721 1.000804 0.017905 0.143 Uiso calc 1 . .
H H14C -0.343324 1.152675 0.002581 0.143 Uiso calc 1 . .
Cl Cl4 0.3166(2) -0.29716(16) 0.44065(5) 0.0315(3) Uani d 1 . .
Cl Cl5 0.7664(2) -0.39206(13) 0.47735(4) 0.0249(3) Uani d 1 . .
Cl Cl6 0.6449(3) -0.10273(13) 0.45496(4) 0.0301(3) Uani d 1 . .
O O4 0.6305(6) -0.1854(4) 0.36372(12) 0.0223(7) Uani d 1 . .
O O5 0.4424(8) -0.3461(4) 0.33389(14) 0.0329(10) Uani d 1 . .
O O6 -0.2967(16) 0.7521(8) 0.0779(3) 0.066(3) Uani d 0.781(12) B 1
H H6A -0.441892 0.742144 0.078460 0.100 Uiso calc 0.781(12) B 1
O O6B 0.066(4) 0.669(3) 0.0397(8) 0.065(3) Uani d 0.219(12) B 2
H H6B 0.073883 0.650586 0.013651 0.097 Uiso calc 0.219(12) B 2
N N6 -0.1979(10) 0.4068(6) 0.16096(16) 0.0353(12) Uani d 1 . .
N N7 -0.2464(11) 0.5074(6) 0.13041(18) 0.0408(13) Uani d 1 . .
N N8 0.1101(12) 0.4390(7) 0.09173(18) 0.0471(15) Uani d 1 . .
N N9 0.1614(10) 0.3370(6) 0.12202(16) 0.0379(12) Uani d 1 . .
N N10 0.3659(8) -0.1176(4) 0.31429(15) 0.0230(9) Uani d 1 . .
H H10A 0.396(12) -0.039(6) 0.323(2) 0.024(16) Uiso d 1 . .
C C15 0.6236(8) -0.2704(5) 0.43975(16) 0.0193(9) Uani d 1 . .
C C16 0.7363(10) -0.2879(6) 0.39447(16) 0.0246(11) Uani d 1 . .
H H16A 0.908502 -0.280039 0.394745 0.030 Uiso calc 1 . .
H H16B 0.714738 -0.380646 0.385943 0.030 Uiso calc 1 . .
C C17 0.4739(10) -0.2264(5) 0.33665(16) 0.0226(10) Uani d 1 . .
C C18 0.1770(10) -0.1350(6) 0.28555(18) 0.0263(11) Uani d 1 . .
H H18A 0.028851 -0.147025 0.303129 0.032 Uiso calc 1 . .
H H18B 0.220077 -0.219402 0.270328 0.032 Uiso calc 1 . .
C C19 0.1346(10) -0.0128(5) 0.25238(16) 0.0228(10) Uani d 1 . .
C C20 -0.0829(9) 0.0671(5) 0.25217(16) 0.0215(10) Uani d 1 . .
H H20 -0.203089 0.046435 0.273515 0.026 Uiso calc 1 . .
C C21 -0.1259(9) 0.1770(5) 0.22099(17) 0.0230(10) Uani d 1 . .
H H21 -0.274288 0.231891 0.221342 0.028 Uiso calc 1 . .
C C22 0.0482(10) 0.2067(5) 0.18928(16) 0.0219(10) Uani d 1 . .
C C23 0.2663(11) 0.1270(6) 0.18944(18) 0.0277(11) Uani d 1 . .
H H23 0.386184 0.146932 0.167935 0.033 Uiso calc 1 . .
C C24 0.3089(10) 0.0183(6) 0.22100(18) 0.0266(11) Uani d 1 . .
H H24 0.458556 -0.035162 0.221115 0.032 Uiso calc 1 . .
C C25 0.0020(10) 0.3216(6) 0.15551(17) 0.0258(11) Uani d 1 . .
C C26 -0.0929(15) 0.5181(8) 0.0967(2) 0.0458(17) Uani d 1 . .
C C27 -0.1601(19) 0.6313(9) 0.0606(3) 0.064(2) Uani d 1 . .
H H27 -0.013816 0.659602 0.044318 0.077 Uiso calc 0.781(12) B 1
H H27A -0.246526 0.713110 0.073622 0.077 Uiso calc 0.219(12) B 2
C C28 -0.316(3) 0.5772(14) 0.0307(4) 0.111(5) Uani d 1 . .
H H28A -0.239850 0.489798 0.021050 0.167 Uiso calc 1 . .
H H28B -0.342077 0.643866 0.005394 0.167 Uiso calc 1 . .
H H28C -0.467882 0.562106 0.045729 0.167 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.0285(7) 0.0247(6) 0.0446(7) -0.0008(5) -0.0148(6) 0.0072(5)
Cl2 0.0234(6) 0.0390(8) 0.0352(7) -0.0087(5) 0.0066(5) -0.0073(6)
Cl3 0.0175(5) 0.0184(5) 0.0351(6) -0.0027(4) -0.0045(4) -0.0048(5)
O1 0.0167(16) 0.0132(16) 0.0344(19) -0.0039(13) -0.0087(14) -0.0001(14)
O2 0.0271(19) 0.0122(17) 0.037(2) -0.0049(14) -0.0076(15) -0.0027(15)
O3 0.069(5) 0.034(3) 0.065(4) 0.007(3) -0.002(4) 0.012(3)
O3B 0.092(7) 0.035(4) 0.040(4) 0.002(4) -0.001(4) 0.009(4)
N1 0.044(3) 0.025(2) 0.031(2) 0.004(2) -0.005(2) 0.003(2)
N2 0.061(4) 0.026(3) 0.033(3) 0.010(2) -0.008(2) 0.002(2)
N3 0.060(4) 0.044(3) 0.031(3) -0.004(3) 0.002(3) 0.011(2)
N4 0.040(3) 0.042(3) 0.031(3) -0.001(2) 0.001(2) 0.009(2)
N5 0.021(2) 0.0116(19) 0.029(2) -0.0071(16) -0.0087(17) -0.0012(16)
C1 0.012(2) 0.018(2) 0.037(3) -0.0006(18) -0.0072(19) 0.000(2)
C2 0.021(2) 0.014(2) 0.028(2) 0.0019(18) -0.0043(19) -0.0016(18)
C3 0.015(2) 0.016(2) 0.027(2) -0.0042(18) -0.0016(18) -0.0006(18)
C4 0.017(2) 0.017(2) 0.036(3) -0.0072(19) -0.011(2) 0.003(2)
C5 0.019(2) 0.016(2) 0.028(2) -0.0059(18) -0.0092(19) -0.0010(19)
C6 0.020(2) 0.016(2) 0.030(3) -0.0048(19) -0.0027(19) -0.002(2)
C7 0.024(3) 0.017(2) 0.029(3) -0.0024(19) -0.005(2) -0.001(2)
C8 0.026(3) 0.018(2) 0.024(2) -0.004(2) -0.0054(19) -0.0029(19)
C9 0.024(3) 0.027(3) 0.028(3) -0.003(2) 0.001(2) -0.001(2)
C10 0.020(2) 0.022(3) 0.033(3) 0.003(2) -0.001(2) -0.002(2)
C11 0.031(3) 0.022(3) 0.024(2) -0.005(2) -0.005(2) -0.003(2)
C12 0.076(5) 0.028(3) 0.027(3) 0.001(3) -0.010(3) 0.001(2)
C13 0.091(6) 0.035(4) 0.039(4) 0.002(4) -0.001(4) 0.009(3)
C14 0.147(12) 0.077(7) 0.061(6) 0.003(8) -0.048(7) 0.011(5)
Cl4 0.0147(5) 0.0430(8) 0.0375(7) -0.0108(5) -0.0052(5) 0.0047(6)
Cl5 0.0229(6) 0.0202(6) 0.0301(6) 0.0014(4) -0.0064(5) 0.0054(5)
Cl6 0.0412(7) 0.0149(6) 0.0354(7) -0.0034(5) -0.0113(5) -0.0032(5)
O4 0.0226(18) 0.0155(17) 0.0287(18) -0.0025(14) -0.0065(14) 0.0020(14)
O5 0.052(3) 0.0066(16) 0.042(2) -0.0013(16) -0.020(2) -0.0033(15)
O6 0.078(6) 0.042(4) 0.074(5) 0.006(4) -0.012(5) 0.014(4)
O6B 0.092(7) 0.049(5) 0.048(5) -0.003(5) -0.003(4) 0.015(4)
N6 0.047(3) 0.029(3) 0.027(2) 0.005(2) -0.005(2) 0.002(2)
N7 0.055(4) 0.030(3) 0.034(3) 0.009(2) -0.009(2) 0.002(2)
N8 0.054(4) 0.053(4) 0.032(3) -0.007(3) -0.005(2) 0.014(3)
N9 0.043(3) 0.043(3) 0.026(2) -0.006(2) -0.002(2) 0.007(2)
N10 0.029(2) 0.011(2) 0.030(2) -0.0044(17) -0.0138(18) -0.0027(17)
C15 0.008(2) 0.022(2) 0.027(2) -0.0035(17) -0.0035(17) 0.0039(19)
C16 0.026(3) 0.025(3) 0.022(2) 0.003(2) -0.006(2) 0.001(2)
C17 0.028(3) 0.017(2) 0.023(2) 0.000(2) -0.007(2) -0.0026(19)
C18 0.029(3) 0.020(3) 0.032(3) -0.007(2) -0.013(2) 0.002(2)
C19 0.028(3) 0.017(2) 0.024(2) -0.002(2) -0.010(2) -0.0025(19)
C20 0.026(3) 0.017(2) 0.023(2) -0.009(2) -0.0032(19) -0.0024(19)
C21 0.023(3) 0.019(2) 0.027(2) 0.002(2) -0.006(2) -0.005(2)
C22 0.025(3) 0.021(2) 0.021(2) -0.005(2) -0.0045(19) -0.0031(19)
C23 0.032(3) 0.025(3) 0.026(3) -0.001(2) -0.002(2) -0.001(2)
C24 0.026(3) 0.020(3) 0.034(3) 0.002(2) -0.004(2) -0.002(2)
C25 0.033(3) 0.021(3) 0.024(2) -0.005(2) -0.006(2) -0.003(2)
C26 0.068(5) 0.038(4) 0.031(3) -0.004(3) -0.012(3) 0.007(3)
C27 0.091(7) 0.049(5) 0.047(4) -0.002(4) -0.004(4) 0.014(4)
C28 0.176(15) 0.079(8) 0.079(8) -0.001(9) -0.070(9) 0.015(6)
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 0 1 0.0672
-1 0 -1 0.0672
0 0 1 0.0056
0 0 -1 0.0056
0 -1 -1 0.1075
0 1 1 0.1075
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 116.7(4) ?
C13 O3 H3 . . 109.5 ?
C13 O3B H3B . . 109.5 ?
N2 N1 C11 . . 117.7(5) ?
N1 N2 C12 . . 118.3(6) ?
N4 N3 C12 . . 117.8(6) ?
N3 N4 C11 . . 117.7(6) ?
C3 N5 H5 . . 123(4) ?
C3 N5 C4 . . 119.5(4) ?
C4 N5 H5 . . 112(4) ?
Cl1 C1 Cl3 . . 108.2(3) ?
Cl2 C1 Cl1 . . 110.2(3) ?
Cl2 C1 Cl3 . . 109.5(3) ?
C2 C1 Cl1 . . 106.5(4) ?
C2 C1 Cl2 . . 110.7(3) ?
C2 C1 Cl3 . . 111.7(4) ?
O1 C2 C1 . . 107.5(4) ?
O1 C2 H2A . . 110.2 ?
O1 C2 H2B . . 110.2 ?
C1 C2 H2A . . 110.2 ?
C1 C2 H2B . . 110.2 ?
H2A C2 H2B . . 108.5 ?
O2 C3 O1 . . 122.7(5) ?
O2 C3 N5 . . 125.8(5) ?
N5 C3 O1 . . 111.5(4) ?
N5 C4 H4A . . 109.2 ?
N5 C4 H4B . . 109.2 ?
N5 C4 C5 . . 112.1(4) ?
H4A C4 H4B . . 107.9 ?
C5 C4 H4A . . 109.2 ?
C5 C4 H4B . . 109.2 ?
C6 C5 C4 . . 120.6(5) ?
C6 C5 C10 . . 118.9(5) ?
C10 C5 C4 . . 120.5(5) ?
C5 C6 H6 . . 119.6 ?
C5 C6 C7 . . 120.8(5) ?
C7 C6 H6 . . 119.6 ?
C6 C7 H7 . . 119.7 ?
C6 C7 C8 . . 120.6(5) ?
C8 C7 H7 . . 119.7 ?
C7 C8 C9 . . 119.3(5) ?
C7 C8 C11 . . 120.4(5) ?
C9 C8 C11 . . 120.3(5) ?
C8 C9 H9 . . 120.1 ?
C10 C9 C8 . . 119.7(5) ?
C10 C9 H9 . . 120.1 ?
C5 C10 H10 . . 119.6 ?
C9 C10 C5 . . 120.7(5) ?
C9 C10 H10 . . 119.6 ?
N1 C11 N4 . . 123.5(5) ?
N1 C11 C8 . . 117.2(5) ?
N4 C11 C8 . . 119.3(5) ?
N2 C12 N3 . . 124.7(6) ?
N2 C12 C13 . . 117.9(7) ?
N3 C12 C13 . . 117.4(7) ?
O3 C13 C12 . . 109.9(6) ?
O3 C13 H13 . . 109.5 ?
O3 C13 C14 . . 109.6(9) ?
O3B C13 C12 . . 110.5(14) ?
O3B C13 H13A . . 111.1 ?
C12 C13 H13 . . 109.5 ?
C12 C13 H13A . . 111.1 ?
C14 C13 O3B . . 104.1(16) ?
C14 C13 C12 . . 108.7(7) ?
C14 C13 H13 . . 109.5 ?
C14 C13 H13A . . 111.1 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C17 O4 C16 . . 117.1(4) ?
C27 O6 H6A . . 109.5 ?
C27 O6B H6B . . 109.5 ?
N7 N6 C25 . . 117.8(5) ?
N6 N7 C26 . . 117.5(6) ?
N9 N8 C26 . . 117.8(6) ?
N8 N9 C25 . . 117.1(6) ?
C17 N10 H10A . . 114(4) ?
C17 N10 C18 . . 120.1(4) ?
C18 N10 H10A . . 125(4) ?
Cl5 C15 Cl4 . . 108.7(3) ?
Cl5 C15 Cl6 . . 109.5(3) ?
Cl6 C15 Cl4 . . 108.2(3) ?
C16 C15 Cl4 . . 110.0(4) ?
C16 C15 Cl5 . . 109.5(3) ?
C16 C15 Cl6 . . 110.9(4) ?
O4 C16 C15 . . 110.4(4) ?
O4 C16 H16A . . 109.6 ?
O4 C16 H16B . . 109.6 ?
C15 C16 H16A . . 109.6 ?
C15 C16 H16B . . 109.6 ?
H16A C16 H16B . . 108.1 ?
O5 C17 O4 . . 123.8(5) ?
O5 C17 N10 . . 126.0(5) ?
N10 C17 O4 . . 110.2(4) ?
N10 C18 H18A . . 109.2 ?
N10 C18 H18B . . 109.2 ?
N10 C18 C19 . . 111.8(4) ?
H18A C18 H18B . . 107.9 ?
C19 C18 H18A . . 109.2 ?
C19 C18 H18B . . 109.2 ?
C20 C19 C18 . . 120.2(5) ?
C24 C19 C18 . . 120.6(5) ?
C24 C19 C20 . . 119.2(5) ?
C19 C20 H20 . . 119.7 ?
C19 C20 C21 . . 120.6(5) ?
C21 C20 H20 . . 119.7 ?
C20 C21 H21 . . 120.0 ?
C20 C21 C22 . . 120.0(5) ?
C22 C21 H21 . . 120.0 ?
C21 C22 C23 . . 119.6(5) ?
C21 C22 C25 . . 120.3(5) ?
C23 C22 C25 . . 120.1(5) ?
C22 C23 H23 . . 120.0 ?
C24 C23 C22 . . 120.1(5) ?
C24 C23 H23 . . 120.0 ?
C19 C24 C23 . . 120.6(5) ?
C19 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
N6 C25 N9 . . 124.1(5) ?
N6 C25 C22 . . 116.9(5) ?
N9 C25 C22 . . 119.0(5) ?
N7 C26 N8 . . 125.6(6) ?
N7 C26 C27 . . 116.3(7) ?
N8 C26 C27 . . 118.1(7) ?
O6 C27 C26 . . 111.7(7) ?
O6 C27 H27 . . 109.9 ?
O6 C27 C28 . . 106.5(10) ?
O6B C27 C26 . . 105.9(12) ?
O6B C27 H27A . . 109.5 ?
O6B C27 C28 . . 113.6(15) ?
C26 C27 H27 . . 109.9 ?
C26 C27 H27A . . 109.5 ?
C28 C27 C26 . . 108.8(8) ?
C28 C27 H27 . . 109.9 ?
C28 C27 H27A . . 109.5 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C1 . 1.776(5) ?
Cl2 C1 . 1.762(6) ?
Cl3 C1 . 1.776(5) ?
O1 C2 . 1.431(6) ?
O1 C3 . 1.353(6) ?
O2 C3 . 1.228(6) ?
O3 H3 . 0.8400 ?
O3 C13 . 1.462(10) ?
O3B H3B . 0.8400 ?
O3B C13 . 1.486(18) ?
N1 N2 . 1.322(7) ?
N1 C11 . 1.334(8) ?
N2 C12 . 1.323(10) ?
N3 N4 . 1.323(8) ?
N3 C12 . 1.326(10) ?
N4 C11 . 1.353(8) ?
N5 H5 . 0.88(5) ?
N5 C3 . 1.332(6) ?
N5 C4 . 1.459(6) ?
C1 C2 . 1.523(7) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C4 C5 . 1.503(7) ?
C5 C6 . 1.381(7) ?
C5 C10 . 1.399(8) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.385(7) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.386(8) ?
C8 C9 . 1.398(8) ?
C8 C11 . 1.467(7) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.388(8) ?
C10 H10 . 0.9500 ?
C12 C13 . 1.516(9) ?
C13 H13 . 1.0000 ?
C13 H13A . 1.0000 ?
C13 C14 . 1.472(14) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
Cl4 C15 . 1.790(5) ?
Cl5 C15 . 1.754(5) ?
Cl6 C15 . 1.767(5) ?
O4 C16 . 1.427(6) ?
O4 C17 . 1.368(6) ?
O5 C17 . 1.216(7) ?
O6 H6A . 0.8400 ?
O6 C27 . 1.471(11) ?
O6B H6B . 0.8400 ?
O6B C27 . 1.477(17) ?
N6 N7 . 1.321(7) ?
N6 C25 . 1.348(8) ?
N7 C26 . 1.328(10) ?
N8 N9 . 1.327(8) ?
N8 C26 . 1.329(11) ?
N9 C25 . 1.350(8) ?
N10 H10A . 0.87(5) ?
N10 C17 . 1.329(7) ?
N10 C18 . 1.463(6) ?
C15 C16 . 1.527(7) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C18 C19 . 1.514(7) ?
C19 C20 . 1.390(8) ?
C19 C24 . 1.388(8) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.390(7) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.391(8) ?
C22 C23 . 1.392(8) ?
C22 C25 . 1.478(7) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.389(8) ?
C24 H24 . 0.9500 ?
C26 C27 . 1.537(10) ?
C27 H27 . 1.0000 ?
C27 H27A . 1.0000 ?
C27 C28 . 1.482(16) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 N9 1_465 0.84 2.64 3.271(10) 132.5 yes
O3B H3B O6B 2_575 0.84 2.46 2.63(4) 91.6 yes
N5 H5 O5 1_565 0.88(5) 1.98(5) 2.861(6) 175(6) yes
O6 H6A N4 1_455 0.84 2.74 3.394(11) 136.0 yes
N10 H10A O2 . 0.87(5) 2.00(6) 2.844(6) 163(6) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 C1 C2 O1 . . . . -175.4(3) ?
Cl2 C1 C2 O1 . . . . 64.8(5) ?
Cl3 C1 C2 O1 . . . . -57.5(5) ?
N1 N2 C12 N3 . . . . -2.3(11) ?
N1 N2 C12 C13 . . . . 177.4(6) ?
N2 N1 C11 N4 . . . . 5.3(9) ?
N2 N1 C11 C8 . . . . -177.1(5) ?
N2 C12 C13 O3 . . . . 34.0(11) ?
N2 C12 C13 O3B . . . . 160.4(16) ?
N2 C12 C13 C14 . . . . -86.0(10) ?
N3 N4 C11 N1 . . . . -4.7(9) ?
N3 N4 C11 C8 . . . . 177.7(6) ?
N3 C12 C13 O3 . . . . -146.3(8) ?
N3 C12 C13 O3B . . . . -19.9(18) ?
N3 C12 C13 C14 . . . . 93.7(11) ?
N4 N3 C12 N2 . . . . 2.9(12) ?
N4 N3 C12 C13 . . . . -176.8(7) ?
N5 C4 C5 C6 . . . . -128.5(5) ?
N5 C4 C5 C10 . . . . 53.1(7) ?
C2 O1 C3 O2 . . . . 5.0(7) ?
C2 O1 C3 N5 . . . . -173.8(4) ?
C3 O1 C2 C1 . . . . -146.0(4) ?
C3 N5 C4 C5 . . . . -159.6(5) ?
C4 N5 C3 O1 . . . . -173.1(4) ?
C4 N5 C3 O2 . . . . 8.1(8) ?
C4 C5 C6 C7 . . . . -178.7(5) ?
C4 C5 C10 C9 . . . . 179.2(5) ?
C5 C6 C7 C8 . . . . 0.0(8) ?
C6 C5 C10 C9 . . . . 0.7(8) ?
C6 C7 C8 C9 . . . . -0.4(8) ?
C6 C7 C8 C11 . . . . -179.9(5) ?
C7 C8 C9 C10 . . . . 0.9(8) ?
C7 C8 C11 N1 . . . . 7.6(8) ?
C7 C8 C11 N4 . . . . -174.7(5) ?
C8 C9 C10 C5 . . . . -1.1(8) ?
C9 C8 C11 N1 . . . . -172.0(5) ?
C9 C8 C11 N4 . . . . 5.7(8) ?
C10 C5 C6 C7 . . . . -0.2(8) ?
C11 N1 N2 C12 . . . . -1.8(9) ?
C11 C8 C9 C10 . . . . -179.6(5) ?
C12 N3 N4 C11 . . . . 0.6(10) ?
Cl4 C15 C16 O4 . . . . 63.5(5) ?
Cl5 C15 C16 O4 . . . . -177.1(3) ?
Cl6 C15 C16 O4 . . . . -56.2(5) ?
N6 N7 C26 N8 . . . . -2.5(11) ?
N6 N7 C26 C27 . . . . 176.9(7) ?
N7 N6 C25 N9 . . . . 3.6(9) ?
N7 N6 C25 C22 . . . . -177.8(5) ?
N7 C26 C27 O6 . . . . 32.5(12) ?
N7 C26 C27 O6B . . . . 152.9(14) ?
N7 C26 C27 C28 . . . . -84.7(11) ?
N8 N9 C25 N6 . . . . -3.4(9) ?
N8 N9 C25 C22 . . . . 178.1(5) ?
N8 C26 C27 O6 . . . . -148.0(8) ?
N8 C26 C27 O6B . . . . -27.7(16) ?
N8 C26 C27 C28 . . . . 94.7(12) ?
N9 N8 C26 N7 . . . . 2.7(12) ?
N9 N8 C26 C27 . . . . -176.7(7) ?
N10 C18 C19 C20 . . . . -117.2(5) ?
N10 C18 C19 C24 . . . . 64.9(7) ?
C16 O4 C17 O5 . . . . -9.1(8) ?
C16 O4 C17 N10 . . . . 171.3(4) ?
C17 O4 C16 C15 . . . . -104.4(5) ?
C17 N10 C18 C19 . . . . -160.7(5) ?
C18 N10 C17 O4 . . . . -175.4(5) ?
C18 N10 C17 O5 . . . . 5.0(9) ?
C18 C19 C20 C21 . . . . -178.0(5) ?
C18 C19 C24 C23 . . . . 177.2(5) ?
C19 C20 C21 C22 . . . . 0.9(8) ?
C20 C19 C24 C23 . . . . -0.7(8) ?
C20 C21 C22 C23 . . . . -1.0(8) ?
C20 C21 C22 C25 . . . . 178.8(5) ?
C21 C22 C23 C24 . . . . 0.2(8) ?
C21 C22 C25 N6 . . . . 9.9(8) ?
C21 C22 C25 N9 . . . . -171.5(5) ?
C22 C23 C24 C19 . . . . 0.6(9) ?
C23 C22 C25 N6 . . . . -170.4(5) ?
C23 C22 C25 N9 . . . . 8.2(8) ?
C24 C19 C20 C21 . . . . -0.1(8) ?
C25 N6 N7 C26 . . . . -0.7(9) ?
C25 C22 C23 C24 . . . . -179.5(5) ?
C26 N8 N9 C25 . . . . 0.2(10) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8766(12) 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.1234(12) -1.0006 0.0005 0.0002 -0.0013 -1.0000 0.0001 -0.4745 -0.5405 0.9998