#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:49:00 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/97/7249776.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_7249776
loop_
_publ_author_name
'Ramesh, Sreela'
'Zmeškalová, Eliška'
'Kučeráková, Monika'
'Zvoníček, Vít'
'Šoóš, Miroslav'
_publ_section_title
;
 Salt formation of cabozantinib with hydrochloric and hydrobromic acids --
 influence on the in vitro dissolution behavior and food effect
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1026
_journal_page_last               1033
_journal_paper_doi               10.1039/D4CE01278J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C28 H25 Cl1 F1 N3 O5'
_chemical_formula_sum            'C28 H25 Cl F N3 O5'
_chemical_formula_weight         538
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2024-10-07 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6100(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2418(2)
_cell_length_b                   15.0392(3)
_cell_length_c                   19.9890(4)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    95.0(2)
_cell_measurement_theta_max      73.04
_cell_measurement_theta_min      5.3
_cell_volume                     2476.66(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_diffrn_ambient_temperature      95
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14615
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Agilent Technologies, 2010). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        73.37
_diffrn_reflns_theta_max         73.55
_diffrn_reflns_theta_min         3.68
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.4428
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.7055
_refine_ls_goodness_of_fit_ref   1.6408
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    91
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0169
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                4294
_reflns_number_total             4881
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d4ce01278j2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249774--7249776.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7249776
_jana_m40_file
;
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O4        5  2     1.000000 0.372377 0.538737 1.221629
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O5        5  2     1.000000 0.010949 0.729188 0.481236
 0.032947 0.020725 0.013760 0.007923 0.001585 0.001592      0111111111
O6        5  2     1.000000 0.246928 0.484001 1.022438
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N1        4  2     1.000000 0.289255 0.430979 1.148568
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N2        4  2     1.000000 0.334760 0.619537 0.989804
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N3        4  2     1.000000 0.328998 0.437771 0.586376
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C1        3  2     1.000000 0.342998 0.513604 1.164224
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C2        3  2     1.000000 0.142192 0.592135 0.467503
 0.021496 0.021125 0.014114-0.001631 0.002339-0.001049      0111111111
C3        3  2     1.000000 0.361383 0.427421 0.651305
 0.025201 0.019215 0.021880 0.004263 0.000589 0.003473      0111111111
C4        3  2     1.000000 0.222408 0.561845 0.675690
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C5        3  2     1.000000 0.173485 0.556338 0.894202
 0.025308 0.019397 0.016181 0.001445 0.001463 0.001908      0111111111
C6        3  2     1.000000 0.102750 0.649230 0.579983
 0.020889 0.016290 0.015230 0.000542 0.002485-0.000425      0111111111
C7        3  2     1.000000 0.287339 0.615958 0.920980
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C8        3  2     1.000000 0.373238 0.576308 1.106395
 0.021070 0.016193 0.013665 0.000956 0.000803 0.000614      0111111111
C9        3  2     1.000000 0.310557 0.488514 0.697867
 0.026068 0.023962 0.015508 0.004038-0.000144 0.002804      0111111111
C10       3  2     1.000000 0.250636 0.362617 1.193770
 0.023532 0.017701 0.015534 0.001939 0.002397 0.001120      0111111111
C11       3  2     1.000000 0.187663 0.574390 0.606431
 0.019275 0.016990 0.015709-0.002025 0.001367 0.000290      0111111111
C12       3  2     1.000000 0.208622 0.620418 0.785609
 0.025891 0.021550 0.011961 0.007770 0.000954 0.000983      0111111111
C13       3  2     1.000000 0.253438 0.293026 1.303058
 0.026853 0.021255 0.014532 0.003077 0.001440 0.002027      0111111111
C14       3  2     1.000000 0.133794 0.558841 0.825804
 0.025943 0.019238 0.017626 0.002550-0.001931-0.000152      0111111111
C15       3  2     1.000000 0.156369 0.292592 1.168385
 0.029936 0.019444 0.015146 0.001574-0.002597 0.000059      0111111111
C16       3  2     1.000000 0.220520 0.518578 0.492270
 0.020353 0.019168 0.017012-0.000997 0.002748-0.003600      0111111111
C17       3  2     1.000000 0.155470 0.227015 1.276575
 0.025388 0.016374 0.020833 0.001804 0.004257 0.005694      0111111111
C18       3  2     1.000000 0.538081 0.623568 1.115272
 0.024518 0.021289 0.018755-0.004170-0.002653 0.004114      0111111111
C19       3  2     1.000000 0.301903 0.361744 1.261153
 0.023938 0.018278 0.016865 0.000255 0.000620 0.000472      0111111111
C20       3  2     1.000000 0.318963 0.680983 0.811429
 0.028605 0.023075 0.016151 0.001079 0.003660 0.005111      0111111111
C21       3  2     1.000000 0.245341 0.509865 0.561884
 0.019301 0.016231 0.018195-0.000892 0.001772 0.000314      0111111111
C22       3  2     1.000000 0.082512 0.659216 0.512177
 0.020377 0.017581 0.017060 0.000541 0.001640 0.001398      0111111111
C23       3  2     1.000000 0.387341 0.673194 1.129176
 0.032755 0.016564 0.014643-0.001157-0.000157-0.000097      0111111111
C24       3  2     1.000000 0.313029 0.555431 1.036406
 0.022418 0.017814 0.013832 0.001747 0.001315 0.001241      0111111111
C25       3  2     1.000000 0.183630 0.547395 0.355704
 0.031458 0.035760 0.014557 0.007816 0.003533-0.006087      0111111111
C26       3  2     1.000000 0.358527 0.678842 0.879524
 0.027567 0.022477 0.017518-0.002845 0.000776 0.002529      0111111111
C27       3  2     1.000000 0.107627 0.224464 1.209978
 0.027146 0.017938 0.023204-0.000795-0.001206 0.000243      0111111111
C28       3  2     1.000000-0.050823 0.797696 0.523597
 0.031021 0.020336 0.017361 0.006803 0.002475 0.001071      0111111111
H1c3      1  1     1.000000 0.421642 0.376194 0.666295
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H1c5      1  1     1.000000 0.122591 0.513768 0.922607
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H1c6      1  1     1.000000 0.059489 0.692868 0.609660
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H1c9      1  1     1.000000 0.335759 0.480367 0.744646
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H1c13     1  1     1.000000 0.287703 0.291836 1.349349
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H1c14     1  1     1.000000 0.055294 0.518180 0.806899
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H1c15     1  1     1.000000 0.125056 0.291606 1.121769
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H1c16     1  1     1.000000 0.258149 0.473401 0.462528
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H1c18     1  1     1.000000 0.589382 0.605301 1.156739
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H2c18     1  1     1.000000 0.576605 0.640642 1.072251
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H1c25     1  1     1.000000 0.168116 0.569315 0.310874
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H2c25     1  1     1.000000 0.297620 0.540924 0.365718
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H3c25     1  1     1.000000 0.131154 0.490725 0.359664
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H1c26     1  1     1.000000 0.435132 0.720781 0.898131
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H1c27     1  1     1.000000 0.041916 0.176502 1.192758
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H2c28     1  1     1.000000-0.141759 0.775194 0.547347
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H3c28     1  1     1.000000 0.032722 0.816095 0.555049
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H1n2      1  1     1.000000 0.388437 0.668523 1.000894
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H1n1      1  1     1.000000 0.263823 0.423962 1.107202
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H1n3      1  1     1.000000 0.366577 0.396775 0.556636
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--------------------------   s.u. block   --------------------------------------
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F1                 0.000000 0.000106 0.000056 0.000041
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O2                 0.000000 0.000120 0.000064 0.000045
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O3                 0.000000 0.000123 0.000067 0.000046
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O4                 0.000000 0.000126 0.000065 0.000047
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O5                 0.000000 0.000121 0.000063 0.000044
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O6                 0.000000 0.000138 0.000065 0.000046
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N2                 0.000000 0.000137 0.000075 0.000054
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N3                 0.000000 0.000138 0.000075 0.000057
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C1                 0.000000 0.000149 0.000085 0.000061
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C2                 0.000000 0.000152 0.000088 0.000063
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C3                 0.000000 0.000165 0.000090 0.000069
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C4                 0.000000 0.000155 0.000086 0.000064
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C5                 0.000000 0.000163 0.000087 0.000065
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C6                 0.000000 0.000149 0.000083 0.000062
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C8                 0.000000 0.000151 0.000083 0.000061
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C9                 0.000000 0.000164 0.000092 0.000064
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C10                0.000000 0.000157 0.000086 0.000063
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C11                0.000000 0.000150 0.000083 0.000062
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C12                0.000000 0.000162 0.000089 0.000062
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C13                0.000000 0.000163 0.000089 0.000063
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C14                0.000000 0.000164 0.000088 0.000066
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C15                0.000000 0.000168 0.000090 0.000064
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C16                0.000000 0.000150 0.000085 0.000063
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C17                0.000000 0.000163 0.000087 0.000067
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C18                0.000000 0.000162 0.000089 0.000065
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C19                0.000000 0.000159 0.000087 0.000064
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C20                0.000000 0.000169 0.000091 0.000067
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C21                0.000000 0.000149 0.000083 0.000063
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C22                0.000000 0.000152 0.000086 0.000064
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C23                0.000000 0.000170 0.000086 0.000064
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C24                0.000000 0.000155 0.000085 0.000062
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C25                0.000000 0.000181 0.000103 0.000066
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C26                0.000000 0.000168 0.000091 0.000068
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C27                0.000000 0.000168 0.000089 0.000070
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C28                0.000000 0.000171 0.000090 0.000065
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H1c3               0.000000-0.100000-0.100000-0.100000
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H1c5               0.000000-0.100000-0.100000-0.100000
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H1c6               0.000000-0.100000-0.100000-0.100000
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H1c9               0.000000-0.100000-0.100000-0.100000
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H1c13              0.000000-0.100000-0.100000-0.100000
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H1c14              0.000000-0.100000-0.100000-0.100000
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H1c15              0.000000-0.100000-0.100000-0.100000
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H1c16              0.000000-0.100000-0.100000-0.100000
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H1c18              0.000000-0.100000-0.100000-0.100000
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H2c18              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c19              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c20              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c23              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c23              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c25              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c25              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c25              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c26              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c27              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c28              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c28              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c28              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1n2               0.000000 0.002194 0.001288 0.000897
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1n1               0.000000 0.002170 0.001202 0.000995
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1n3               0.000000 0.002210 0.001218 0.000967
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.525491 0.224429 0.033069      000  0  0  0
     0.13     0.10
Max2      1  1     1.000000 0.884849 0.124056 0.009362      000  0  0  0
     0.15     0.09
Max3      1  1     1.000000 0.134831 0.226324 0.250487      000  0  0  0
     0.16     0.09
Max4      1  1     1.000000 0.748742 0.018442 0.967865      000  0  0  0
     0.16     0.09
Max5      1  1     1.000000 0.227079 0.007682 0.550424      000  0  0  0
     0.12     0.09
Max6      1  1     1.000000 0.304851 0.008836 0.189872      000  0  0  0
     0.14     0.09
Max7      1  1     1.000000 0.474415 0.168048 0.040168      000  0  0  0
     0.13     0.09
Max8      1  1     1.000000 0.840401 0.059537 0.640092      000  0  0  0
     0.18     0.09
Max9      1  1     1.000000 0.369395 0.086654 0.358599      000  0  0  0
     0.16     0.08
Max10     1  1     1.000000 0.283885 0.135409 0.731761      000  0  0  0
     0.15     0.08
--------------------------   Fourier minima   ----------------------------------
    1    1    1
Min1      1  1     1.000000 0.446454 0.197111 0.983082      000  0  0  0
     0.28     0.23
Min2      1  1     1.000000 0.620999 0.189417 0.421186      000  0  0  0
     0.17     0.13
Min3      1  1     1.000000 0.476933 0.143586 0.431119      000  0  0  0
     0.18     0.13
Min4      1  1     1.000000 0.568332 0.105488 0.350770      000  0  0  0
     0.15     0.11
Min5      1  1     1.000000 0.306185 0.017683 0.126634      000  0  0  0
     0.14     0.11
#--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title
cell 8.2418 15.0392 19.989 90 91.61 90
esdcell 0.0002 0.0003 0.0004 0 0.0018 0
spgroup P21/c 14 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z+1/2
symmetry -x -y -z
symmetry x -y+1/2 z+1/2
unitsnumb 4
atlist H25 Cl C28 N3 O5 F
formtab -62
atom H atradius 0.46 color 255204204
atom Cl atradius 0.99 color 49252002
atom C atradius 0.77 color 128073041
atom N atradius 0.74 color 176185230
atom O atradius 0.74 color 254003000
atom F atradius 0.72 color 176185230
roundmethod 1
end
*******************************************************************************
refine
  cycles 100 wilsonmod 0 unstab 0.02
  keep hydro triang C3 2 1 N3 C9 0.96 H1c3
  keep ADP riding C3 1.2 H1c3
  keep hydro triang C5 2 1 C7 C14 0.96 H1c5
  keep ADP riding C5 1.2 H1c5
  keep hydro triang C6 2 1 C22 C11 0.96 H1c6
  keep ADP riding C6 1.2 H1c6
  keep hydro triang C9 2 1 C3 C4 0.96 H1c9
  keep ADP riding C9 1.2 H1c9
  keep hydro triang C13 2 1 C17 C19 0.96 H1c13
  keep ADP riding C13 1.2 H1c13
  keep hydro triang C14 2 1 C12 C5 0.96 H1c14
  keep ADP riding C14 1.2 H1c14
  keep hydro triang C15 2 1 C27 C10 0.96 H1c15
  keep ADP riding C15 1.2 H1c15
  keep hydro triang C16 2 1 C2 C21 0.96 H1c16
  keep ADP riding C16 1.2 H1c16
  keep hydro tetrahed C18 2 2 C23 C8 0.96 H1c18 H2c18
  keep ADP riding C18 1.2 H1c18 H2c18
  keep hydro triang C19 2 1 C13 C10 0.96 H1c19
  keep ADP riding C19 1.2 H1c19
  keep hydro triang C20 2 1 C12 C26 0.96 H1c20
  keep ADP riding C20 1.2 H1c20
  keep hydro tetrahed C23 2 2 C18 C8 0.96 H1c23 H2c23
  keep ADP riding C23 1.2 H1c23 H2c23
  keep hydro tetrahed C25 1 3 O3 0.96 H1c25 H2c25 H3c25
  keep ADP riding C25 1.2 H1c25 H2c25 H3c25
  keep hydro triang C26 2 1 C20 C7 0.96 H1c26
  keep ADP riding C26 1.2 H1c26
  keep hydro triang C27 2 1 C17 C15 0.96 H1c27
  keep ADP riding C27 1.2 H1c27
  keep hydro tetrahed C28 1 3 O5 0.96 H1c28 H2c28 H3c28
  keep ADP riding C28 1.2 H1c28 H2c28 H3c28
  keep ADP riding N1 1.2 H1n1
  keep ADP riding N2 1.2 H1n2
  keep ADP riding N3 1.2 H1n3
end refine
fourier
  wholecell 0 maptype 6 positive 50 negative 5 usesnlim 1 snlmx 0.5
end fourier
dist
  angles 1
end dist
contour
  plane Plane#1
    pntplane 1 c2
    pntplane 1 c11
    pntplane 1 c4
    dltplane 0.1
    scpplane 8 8 1
    shfplane 4 4 0.5
    drawatom O3 0 2
    drawatom C25 0 2
    drawatom C2 0 2
    drawatom C16 0 2
    drawatom C3#s3t1,1,1 0 2
    drawatom N3#s3t1,1,1 0 2
    drawatom C6 0 2
    drawatom C22 0 2
    drawatom O5 0 2
    drawatom C11 0 2
    drawatom C21 0 2
    drawatom C4 0 2
    drawatom N3 0 2
    drawatom C3 0 2
    drawatom C9 0 2
    drawatom O2 0 2
  endplane
end contour
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.54743(4) 0.80867(2) 1.012872(16) Uani 0.02537(10) 4 1 d . . .
F1 F 0.10286(11) 0.16094(6) 1.31766(4) Uani 0.0277(2) 4 1 d . . .
O2 O 0.16678(12) 0.62602(6) 0.71661(5) Uani 0.0218(3) 4 1 d . . .
O3 O 0.11481(12) 0.60906(7) 0.40187(5) Uani 0.0242(3) 4 1 d . . .
O4 O 0.37238(13) 0.53874(7) 1.22163(5) Uani 0.0243(3) 4 1 d . . .
O5 O 0.01095(12) 0.72919(6) 0.48124(4) Uani 0.0225(3) 4 1 d . . .
O6 O 0.24693(14) 0.48400(7) 1.02244(5) Uani 0.0276(3) 4 1 d . . .
N1 N 0.28925(14) 0.43098(8) 1.14857(5) Uani 0.0200(3) 4 1 d . . .
N2 N 0.33476(14) 0.61954(8) 0.98980(5) Uani 0.0191(3) 4 1 d . . .
N3 N 0.32900(14) 0.43777(8) 0.58638(6) Uani 0.0205(3) 4 1 d . . .
C1 C 0.34300(15) 0.51360(9) 1.16422(6) Uani 0.0178(3) 4 1 d . . .
C2 C 0.14219(15) 0.59214(9) 0.46750(6) Uani 0.0189(3) 4 1 d . . .
C3 C 0.36138(17) 0.42742(9) 0.65131(7) Uani 0.0221(4) 4 1 d . . .
C4 C 0.22241(16) 0.56185(9) 0.67569(6) Uani 0.0187(3) 4 1 d . . .
C5 C 0.17348(16) 0.55634(9) 0.89420(7) Uani 0.0203(3) 4 1 d . . .
C6 C 0.10275(15) 0.64923(8) 0.57998(6) Uani 0.0174(3) 4 1 d . . .
C7 C 0.28734(16) 0.61596(9) 0.92098(6) Uani 0.0181(3) 4 1 d . . .
C8 C 0.37324(15) 0.57631(8) 1.10640(6) Uani 0.0170(3) 4 1 d . . .
C9 C 0.31056(16) 0.48851(9) 0.69787(6) Uani 0.0219(4) 4 1 d . . .
C10 C 0.25064(16) 0.36262(9) 1.19377(6) Uani 0.0189(3) 4 1 d . . .
C11 C 0.18766(15) 0.57439(8) 0.60643(6) Uani 0.0173(3) 4 1 d . . .
C12 C 0.20862(16) 0.62042(9) 0.78561(6) Uani 0.0198(3) 4 1 d . . .
C13 C 0.25344(16) 0.29303(9) 1.30306(6) Uani 0.0209(3) 4 1 d . . .
C14 C 0.13379(16) 0.55884(9) 0.82580(7) Uani 0.0210(4) 4 1 d . . .
C15 C 0.15637(17) 0.29259(9) 1.16839(6) Uani 0.0216(4) 4 1 d . . .
C16 C 0.22052(15) 0.51858(9) 0.49227(6) Uani 0.0188(3) 4 1 d . . .
C17 C 0.15547(16) 0.22702(9) 1.27657(7) Uani 0.0208(3) 4 1 d . . .
C18 C 0.53808(16) 0.62357(9) 1.11527(7) Uani 0.0216(4) 4 1 d . . .
C19 C 0.30190(16) 0.36174(9) 1.26115(6) Uani 0.0197(3) 4 1 d . . .
C20 C 0.31896(17) 0.68098(9) 0.81143(7) Uani 0.0226(4) 4 1 d . . .
C21 C 0.24534(15) 0.50986(8) 0.56188(6) Uani 0.0179(3) 4 1 d . . .
C22 C 0.08251(15) 0.65922(9) 0.51218(6) Uani 0.0183(3) 4 1 d . . .
C23 C 0.38734(17) 0.67319(9) 1.12918(6) Uani 0.0213(4) 4 1 d . . .
C24 C 0.31303(16) 0.55543(9) 1.03641(6) Uani 0.0180(3) 4 1 d . . .
C25 C 0.18363(18) 0.54739(10) 0.35570(7) Uani 0.0272(4) 4 1 d . . .
C26 C 0.35853(17) 0.67884(9) 0.87952(7) Uani 0.0225(4) 4 1 d . . .
C27 C 0.10763(17) 0.22446(9) 1.20998(7) Uani 0.0228(4) 4 1 d . . .
C28 C -0.05082(17) 0.79770(9) 0.52360(7) Uani 0.0229(4) 4 1 d . . .
H1c3 H 0.421642 0.376194 0.666295 Uiso 0.0265 4 1 d . . .
H1c5 H 0.122591 0.513768 0.922607 Uiso 0.0243 4 1 d . . .
H1c6 H 0.059489 0.692868 0.60966 Uiso 0.0209 4 1 d . . .
H1c9 H 0.335759 0.480367 0.744646 Uiso 0.0262 4 1 d . . .
H1c13 H 0.287703 0.291836 1.349349 Uiso 0.025 4 1 d . . .
H1c14 H 0.055294 0.51818 0.806899 Uiso 0.0252 4 1 d . . .
H1c15 H 0.125056 0.291606 1.121769 Uiso 0.0259 4 1 d . . .
H1c16 H 0.258149 0.473401 0.462528 Uiso 0.0226 4 1 d . . .
H1c18 H 0.589382 0.605301 1.156739 Uiso 0.0259 4 1 d . . .
H2c18 H 0.576605 0.640642 1.072251 Uiso 0.0259 4 1 d . . .
H1c19 H 0.370419 0.408433 1.278533 Uiso 0.0236 4 1 d . . .
H1c20 H 0.367872 0.724061 0.782845 Uiso 0.0271 4 1 d . . .
H1c23 H 0.360938 0.71181 1.09221 Uiso 0.0256 4 1 d . . .
H2c23 H 0.373708 0.676489 1.176651 Uiso 0.0256 4 1 d . . .
H1c25 H 0.168116 0.569315 0.310874 Uiso 0.0326 4 1 d . . .
H2c25 H 0.29762 0.540924 0.365718 Uiso 0.0326 4 1 d . . .
H3c25 H 0.131154 0.490725 0.359664 Uiso 0.0326 4 1 d . . .
H1c26 H 0.435132 0.720781 0.898131 Uiso 0.027 4 1 d . . .
H1c27 H 0.041916 0.176502 1.192758 Uiso 0.0274 4 1 d . . .
H1c28 H -0.084728 0.847599 0.496717 Uiso 0.0274 4 1 d . . .
H2c28 H -0.141759 0.775194 0.547347 Uiso 0.0274 4 1 d . . .
H3c28 H 0.032722 0.816095 0.555049 Uiso 0.0274 4 1 d . . .
H1n2 H 0.388(2) 0.6685(13) 1.0009(9) Uiso 0.023 4 1 d . . .
H1n1 H 0.264(2) 0.4240(12) 1.1072(10) Uiso 0.024 4 1 d . . .
H1n3 H 0.367(2) 0.3968(12) 0.5566(10) Uiso 0.0247 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.3639 0.7018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0727 0.0534 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0311 0.0180 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 O2 C12 . . . 117.99(10) ?
C2 O3 C25 . . . 116.40(11) ?
C22 O5 C28 . . . 116.57(10) ?
C1 N1 C10 . . . 126.83(11) ?
C1 N1 H1n1 . . . 114.0(12) ?
C10 N1 H1n1 . . . 118.5(12) ?
C7 N2 C24 . . . 126.89(11) ?
C7 N2 H1n2 . . . 113.4(12) ?
C24 N2 H1n2 . . . 119.7(12) ?
C3 N3 C21 . . . 121.91(12) ?
C3 N3 H1n3 . . . 119.6(12) ?
C21 N3 H1n3 . . . 118.5(12) ?
O4 C1 N1 . . . 123.68(12) ?
O4 C1 C8 . . . 119.27(11) ?
N1 C1 C8 . . . 117.01(11) ?
O3 C2 C16 . . . 124.71(12) ?
O3 C2 C22 . . . 114.79(11) ?
C16 C2 C22 . . . 120.50(12) ?
N3 C3 C9 . . . 121.64(12) ?
N3 C3 H1c3 . . . 119.18 ?
C9 C3 H1c3 . . . 119.18 ?
O2 C4 C9 . . . 123.87(11) ?
O2 C4 C11 . . . 115.63(11) ?
C9 C4 C11 . . . 120.49(12) ?
C7 C5 C14 . . . 119.67(12) ?
C7 C5 H1c5 . . . 120.17 ?
C14 C5 H1c5 . . . 120.17 ?
C11 C6 C22 . . . 120.04(12) ?
C11 C6 H1c6 . . . 119.98 ?
C22 C6 H1c6 . . . 119.98 ?
N2 C7 C5 . . . 124.07(12) ?
N2 C7 C26 . . . 116.10(11) ?
C5 C7 C26 . . . 119.80(12) ?
C1 C8 C18 . . . 111.25(10) ?
C1 C8 C23 . . . 112.19(10) ?
C1 C8 C24 . . . 121.44(11) ?
C18 C8 C23 . . . 57.76(9) ?
C18 C8 C24 . . . 118.08(11) ?
C23 C8 C24 . . . 119.73(11) ?
C3 C9 C4 . . . 118.67(12) ?
C3 C9 H1c9 . . . 120.67 ?
C4 C9 H1c9 . . . 120.66 ?
N1 C10 C15 . . . 116.76(11) ?
N1 C10 C19 . . . 123.74(12) ?
C15 C10 C19 . . . 119.50(12) ?
C4 C11 C6 . . . 123.56(11) ?
C4 C11 C21 . . . 117.57(11) ?
C6 C11 C21 . . . 118.84(11) ?
O2 C12 C14 . . . 120.40(12) ?
O2 C12 C20 . . . 117.79(11) ?
C14 C12 C20 . . . 121.73(12) ?
C17 C13 C19 . . . 118.56(12) ?
C17 C13 H1c13 . . . 120.72 ?
C19 C13 H1c13 . . . 120.72 ?
C5 C14 C12 . . . 119.39(12) ?
C5 C14 H1c14 . . . 120.31 ?
C12 C14 H1c14 . . . 120.31 ?
C10 C15 C27 . . . 120.49(12) ?
C10 C15 H1c15 . . . 119.75 ?
C27 C15 H1c15 . . . 119.75 ?
C2 C16 C21 . . . 119.19(12) ?
C2 C16 H1c16 . . . 120.4 ?
C21 C16 H1c16 . . . 120.4 ?
F1 C17 C13 . . . 119.06(11) ?
F1 C17 C27 . . . 118.23(12) ?
C13 C17 C27 . . . 122.72(12) ?
C8 C18 C23 . . . 60.81(9) ?
C8 C18 H1c18 . . . 109.47 ?
C8 C18 H2c18 . . . 109.47 ?
C23 C18 H1c18 . . . 109.47 ?
C23 C18 H2c18 . . . 109.47 ?
H1c18 C18 H2c18 . . . 134.53 ?
C10 C19 C13 . . . 120.03(12) ?
C10 C19 H1c19 . . . 119.98 ?
C13 C19 H1c19 . . . 119.98 ?
C12 C20 C26 . . . 119.05(12) ?
C12 C20 H1c20 . . . 120.48 ?
C26 C20 H1c20 . . . 120.48 ?
N3 C21 C11 . . . 119.69(11) ?
N3 C21 C16 . . . 119.05(11) ?
C11 C21 C16 . . . 121.25(11) ?
O5 C22 C2 . . . 114.47(11) ?
O5 C22 C6 . . . 125.40(12) ?
C2 C22 C6 . . . 120.12(12) ?
C8 C23 C18 . . . 61.43(9) ?
C8 C23 H1c23 . . . 109.47 ?
C8 C23 H2c23 . . . 109.47 ?
C18 C23 H1c23 . . . 109.47 ?
C18 C23 H2c23 . . . 109.47 ?
H1c23 C23 H2c23 . . . 134.37 ?
O6 C24 N2 . . . 122.00(11) ?
O6 C24 C8 . . . 121.64(11) ?
N2 C24 C8 . . . 116.36(11) ?
O3 C25 H1c25 . . . 109.47 ?
O3 C25 H2c25 . . . 109.47 ?
O3 C25 H3c25 . . . 109.47 ?
H1c25 C25 H2c25 . . . 109.47 ?
H1c25 C25 H3c25 . . . 109.47 ?
H2c25 C25 H3c25 . . . 109.47 ?
C7 C26 C20 . . . 120.34(12) ?
C7 C26 H1c26 . . . 119.83 ?
C20 C26 H1c26 . . . 119.83 ?
C15 C27 C17 . . . 118.61(12) ?
C15 C27 H1c27 . . . 120.69 ?
C17 C27 H1c27 . . . 120.69 ?
O5 C28 H1c28 . . . 109.47 ?
O5 C28 H2c28 . . . 109.47 ?
O5 C28 H3c28 . . . 109.47 ?
H1c28 C28 H2c28 . . . 109.47 ?
H1c28 C28 H3c28 . . . 109.47 ?
H2c28 C28 H3c28 . . . 109.47 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C17 . . 1.3675(16) ?
O2 C4 . . 1.3535(16) ?
O2 C12 . . 1.4147(15) ?
O3 C2 . . 1.3492(16) ?
O3 C25 . . 1.4362(18) ?
O4 C1 . . 1.2258(15) ?
O5 C22 . . 1.3481(16) ?
O5 C28 . . 1.4359(16) ?
O6 C24 . . 1.2330(16) ?
N1 C1 . . 1.3529(17) ?
N1 C10 . . 1.4110(17) ?
N1 H1n1 . . 0.85(2) ?
N2 C7 . . 1.4206(16) ?
N2 C24 . . 1.3560(17) ?
N2 H1n2 . . 0.884(19) ?
N3 C3 . . 1.3268(18) ?
N3 C21 . . 1.3681(17) ?
N3 H1n3 . . 0.916(19) ?
C1 C8 . . 1.5178(18) ?
C2 C16 . . 1.3666(18) ?
C2 C22 . . 1.4428(18) ?
C3 C9 . . 1.3812(19) ?
C3 H1c3 . . 0.96 ?
C4 C9 . . 1.3865(19) ?
C4 C11 . . 1.4184(18) ?
C5 C7 . . 1.3938(18) ?
C5 C14 . . 1.3973(18) ?
C5 H1c5 . . 0.96 ?
C6 C11 . . 1.4196(18) ?
C6 C22 . . 1.3692(18) ?
C6 H1c6 . . 0.96 ?
C7 C26 . . 1.3974(19) ?
C8 C18 . . 1.5391(18) ?
C8 C23 . . 1.5300(18) ?
C8 C24 . . 1.5043(17) ?
C9 H1c9 . . 0.96 ?
C10 C15 . . 1.3957(19) ?
C10 C19 . . 1.4003(18) ?
C11 C21 . . 1.4087(18) ?
C12 C14 . . 1.3825(19) ?
C12 C20 . . 1.3772(19) ?
C13 C17 . . 1.3761(19) ?
C13 C19 . . 1.3957(19) ?
C13 H1c13 . . 0.96 ?
C14 H1c14 . . 0.96 ?
C15 C27 . . 1.3861(19) ?
C15 H1c15 . . 0.96 ?
C16 C21 . . 1.4069(18) ?
C16 H1c16 . . 0.96 ?
C17 C27 . . 1.3782(19) ?
C18 C23 . . 1.4823(19) ?
C18 H1c18 . . 0.96 ?
C18 H2c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C20 C26 . . 1.3911(19) ?
C20 H1c20 . . 0.96 ?
C23 H1c23 . . 0.96 ?
C23 H2c23 . . 0.96 ?
C25 H1c25 . . 0.96 ?
C25 H2c25 . . 0.96 ?
C25 H3c25 . . 0.96 ?
C26 H1c26 . . 0.96 ?
C27 H1c27 . . 0.96 ?
C28 H1c28 . . 0.96 ?
C28 H2c28 . . 0.96 ?
C28 H3c28 . . 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
C5 H1c5 O6 . . . 0.96 2.26 2.8343(16) 117.33 ?
C9 H1c9 O4 . . 3_667 0.96 2.50 3.0578(17) 117.27 ?
C15 H1c15 O5 . . 2_546 0.96 2.50 3.3947(16) 155.16 ?
C19 H1c19 O4 . . . 0.96 2.27 2.8412(16) 117.60 ?
C23 H2c23 O4 . . . 0.96 2.26 2.7445(16) 110.38 ?
C27 H1c27 O3 . . 2_546 0.96 2.48 3.3378(17) 149.11 ?
C28 H1c28 O6 . . 2_556 0.96 2.47 3.3505(17) 152.00 ?
N2 H1n2 Cl1 . . . 0.884(19) 2.490(19) 3.3661(12) 170.9(16) ?
N1 H1n1 O6 . . . 0.85(2) 1.922(19) 2.6579(14) 143.7(17) ?
N1 H1n1 C24 . . . 0.85(2) 2.472(19) 2.9313(17) 114.6(14) ?
N3 H1n3 Cl1 . . 2_646 0.916(19) 2.060(19) 2.9759(12) 177.7(17) ?
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
? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
