# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2303273'
loop_
_audit_author_name
_audit_author_address
'Eliska Skorepova'
;The Institute of Physics (FZU) of the Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.13310(10)
_cell_length_b                   8.80130(10)
_cell_length_c                   21.03340(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.1462(6)
_cell_angle_gamma                90
_cell_volume                     2525.45(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.6763 1.2805 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C28 H25 Br1 F1 N3 O5 S1 
# Dc =      1.62 Fooo =   1256.00 Mu =     34.59 M =    614.49
# Found Formula = C28 H25 Br1 F1 N3 O5 
# Dc =      1.53 FOOO =   1192.00 Mu =     26.72 M =    582.43

_chemical_formula_sum            'C28 H25 Br1 F1 N3 O5'
_chemical_formula_moiety         'C28 H25 Br1 F1 N3 O5'
_chemical_compound_source        ?
_chemical_formula_weight         582.43


_cell_measurement_reflns_used    59180
_cell_measurement_theta_min      3
_cell_measurement_theta_max      70
_cell_measurement_temperature    95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.239
_exptl_crystal_size_mid          0.422
_exptl_crystal_size_max          0.673

_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    2.672

# Sheldrick geometric approximatio 0.32 0.53 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_T_max  0.53
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      95
_diffrn_reflns_number            83513
_reflns_number_total             4784
_diffrn_reflns_av_R_equivalents  0.061
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4784 
# Theoretical number of reflections is about 9570 


_diffrn_reflns_theta_min         3.240
_diffrn_reflns_theta_max         69.949
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        69.949
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              10
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   1.51
_oxford_diffrn_Wilson_scale      0.12

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.84
_refine_diff_density_max         0.81


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     12
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4784
_oxford_refine_ls_R_factor_ref   0.0344
_refine_ls_wR_factor_ref         0.0900
_refine_ls_goodness_of_fit_ref   1.0322
_refine_ls_shift/su_max          0.0006725
_refine_ls_shift/su_mean         0.0000416


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4784
_refine_ls_R_factor_all          0.0344
_refine_ls_wR_factor_all         0.0900

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4752
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_gt          0.0899


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 4.65P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Br1 Br 0.379458(17) 0.77234(3) 0.493394(11) 0.0214 1.0000 Uani . . . . . .
F2 F 0.93575(10) 0.20231(16) 0.19592(7) 0.0228 1.0000 Uani . . . . . .
C3 C 0.87894(17) 0.2654(2) 0.23263(11) 0.0170 1.0000 Uani . . . . . .
C4 C 0.77983(17) 0.2778(2) 0.20573(11) 0.0175 1.0000 Uani . . . . . .
C5 C 0.72261(16) 0.3412(3) 0.24360(10) 0.0162 1.0000 Uani . . . . . .
C6 C 0.76627(16) 0.3911(2) 0.30751(10) 0.0141 1.0000 Uani D . . . . .
N7 N 0.71499(13) 0.4613(2) 0.34894(9) 0.0156 1.0000 Uani D . . . . .
C8 C 0.62105(15) 0.5089(3) 0.33420(10) 0.0148 1.0000 Uani D . . . . .
O9 O 0.56242(11) 0.4903(2) 0.28007(7) 0.0238 1.0000 Uani . . . . . .
C10 C 0.58876(15) 0.5898(2) 0.38853(10) 0.0133 1.0000 Uani . . . . . .
C11 C 0.65887(15) 0.6176(2) 0.45477(10) 0.0113 1.0000 Uani D . . . . .
O12 O 0.74670(10) 0.58737(17) 0.46562(7) 0.0134 1.0000 Uani . . . . . .
N13 N 0.62108(13) 0.6803(2) 0.50194(8) 0.0136 1.0000 Uani D . . . . .
C14 C 0.67169(15) 0.6952(2) 0.56931(10) 0.0128 1.0000 Uani D . . . . .
C15 C 0.74920(15) 0.6010(2) 0.60026(10) 0.0139 1.0000 Uani . . . . . .
C16 C 0.79011(15) 0.6125(2) 0.66790(10) 0.0150 1.0000 Uani . . . . . .
C17 C 0.75195(16) 0.7156(2) 0.70396(10) 0.0150 1.0000 Uani . . . . . .
O18 O 0.79502(12) 0.72524(18) 0.77240(7) 0.0173 1.0000 Uani . . . . . .
C19 C 0.75685(16) 0.6360(2) 0.81210(10) 0.0151 1.0000 Uani . . . . . .
C20 C 0.80958(15) 0.6336(2) 0.87947(10) 0.0132 1.0000 Uani . . . . . .
C21 C 0.77046(15) 0.5449(2) 0.92247(10) 0.0139 1.0000 Uani D . . . . .
N22 N 0.68634(14) 0.4634(2) 0.89790(9) 0.0173 1.0000 Uani D . . . . .
C23 C 0.63849(17) 0.4663(3) 0.83457(11) 0.0219 1.0000 Uani D . . . . .
C24 C 0.67173(17) 0.5525(3) 0.79007(11) 0.0211 1.0000 Uani . . . . . .
C25 C 0.81578(16) 0.5389(2) 0.99026(10) 0.0144 1.0000 Uani . . . . . .
C26 C 0.89966(15) 0.6204(2) 1.01488(10) 0.0136 1.0000 Uani . . . . . .
O27 O 0.94925(11) 0.62550(18) 1.07909(7) 0.0177 1.0000 Uani . . . . . .
C28 C 0.90921(17) 0.5371(3) 1.12334(11) 0.0198 1.0000 Uani . . . . . .
C29 C 0.94198(15) 0.7087(2) 0.97164(11) 0.0130 1.0000 Uani . . . . . .
C30 C 0.89770(15) 0.7152(2) 0.90581(10) 0.0129 1.0000 Uani . . . . . .
O31 O 1.02594(11) 0.78067(17) 1.00309(7) 0.0168 1.0000 Uani . . . . . .
C32 C 1.07367(17) 0.8700(3) 0.96355(11) 0.0193 1.0000 Uani . . . . . .
C33 C 0.67536(17) 0.8108(3) 0.67428(11) 0.0179 1.0000 Uani . . . . . .
C34 C 0.63590(16) 0.8021(3) 0.60638(11) 0.0161 1.0000 Uani . . . . . .
C35 C 0.50729(16) 0.7062(3) 0.36170(11) 0.0215 1.0000 Uani . . . . . .
C36 C 0.48126(16) 0.5583(3) 0.38492(11) 0.0211 1.0000 Uani . . . . . .
C37 C 0.86695(16) 0.3737(3) 0.33342(11) 0.0182 1.0000 Uani . . . . . .
C38 C 0.92437(16) 0.3121(3) 0.29574(11) 0.0187 1.0000 Uani . . . . . .
H41 H 0.7517 0.2437 0.1624 0.0203 1.0000 Uiso R . . . . .
H51 H 0.6532 0.3498 0.2264 0.0190 1.0000 Uiso R . . . . .
H151 H 0.7721 0.5293 0.5749 0.0162 1.0000 Uiso R . . . . .
H161 H 0.8437 0.5494 0.6890 0.0171 1.0000 Uiso R . . . . .
H231 H 0.5802 0.4076 0.8206 0.0256 1.0000 Uiso R . . . . .
H241 H 0.6366 0.5538 0.7451 0.0239 1.0000 Uiso R . . . . .
H251 H 0.7875 0.4785 1.0183 0.0158 1.0000 Uiso R . . . . .
H282 H 0.9525 0.5479 1.1659 0.0288 1.0000 Uiso R . . . . .
H281 H 0.8449 0.5758 1.1230 0.0286 1.0000 Uiso R . . . . .
H283 H 0.9060 0.4300 1.1104 0.0284 1.0000 Uiso R . . . . .
H301 H 0.9247 0.7740 0.8775 0.0149 1.0000 Uiso R . . . . .
H321 H 1.1334 0.9059 0.9920 0.0290 1.0000 Uiso R . . . . .
H322 H 1.0326 0.9557 0.9454 0.0288 1.0000 Uiso R . . . . .
H323 H 1.0878 0.8079 0.9290 0.0292 1.0000 Uiso R . . . . .
H331 H 0.6502 0.8802 0.7003 0.0219 1.0000 Uiso R . . . . .
H341 H 0.5844 0.8699 0.5848 0.0182 1.0000 Uiso R . . . . .
H352 H 0.5077 0.7978 0.3879 0.0260 1.0000 Uiso R . . . . .
H351 H 0.4925 0.7291 0.3152 0.0261 1.0000 Uiso R . . . . .
H361 H 0.4614 0.5531 0.4262 0.0237 1.0000 Uiso R . . . . .
H362 H 0.4488 0.4815 0.3537 0.0237 1.0000 Uiso R . . . . .
H371 H 0.8968 0.4035 0.3777 0.0210 1.0000 Uiso R . . . . .
H381 H 0.9929 0.3041 0.3139 0.0223 1.0000 Uiso R . . . . .
H221 H 0.6647(15) 0.409(3) 0.9256(8) 0.0221(19) 1.0000 Uiso D . . . . .
H131 H 0.5602(13) 0.707(3) 0.4910(8) 0.0162(19) 1.0000 Uiso D . . . . .
H71 H 0.7480(13) 0.483(3) 0.3877(9) 0.0188(19) 1.0000 Uiso D . . . . .

_refine_ls_extinction_coef       20(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          3.17(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F2 . C3 . 1.368(2) yes
C3 . C4 . 1.371(3) yes
C3 . C38 . 1.378(3) yes
C4 . C5 . 1.392(3) yes
C4 . H41 . 0.944 no
C5 . C6 . 1.395(3) yes
C5 . H51 . 0.956 no
C6 . N7 . 1.413(3) yes
C6 . C37 . 1.393(3) yes
N7 . C8 . 1.349(3) yes
N7 . H71 . 0.848(16) no
C8 . O9 . 1.232(3) yes
C8 . C10 . 1.515(3) yes
C10 . C11 . 1.504(3) yes
C10 . C35 . 1.534(3) yes
C10 . C36 . 1.527(3) yes
C11 . O12 . 1.231(3) yes
C11 . N13 . 1.360(3) yes
N13 . C14 . 1.417(3) yes
N13 . H131 . 0.863(17) no
C14 . C15 . 1.392(3) yes
C14 . C34 . 1.399(3) yes
C15 . C16 . 1.392(3) yes
C15 . H151 . 0.936 no
C16 . C17 . 1.380(3) yes
C16 . H161 . 0.950 no
C17 . O18 . 1.411(3) yes
C17 . C33 . 1.382(3) yes
O18 . C19 . 1.356(3) yes
C19 . C20 . 1.418(3) yes
C19 . C24 . 1.382(3) yes
C20 . C21 . 1.412(3) yes
C20 . C30 . 1.419(3) yes
C21 . N22 . 1.369(3) yes
C21 . C25 . 1.403(3) yes
N22 . C23 . 1.327(3) yes
N22 . H221 . 0.867(17) no
C23 . C24 . 1.379(3) yes
C23 . H231 . 0.951 no
C24 . H241 . 0.947 no
C25 . C26 . 1.366(3) yes
C25 . H251 . 0.957 no
C26 . O27 . 1.350(3) yes
C26 . C29 . 1.440(3) yes
O27 . C28 . 1.438(3) yes
C28 . H282 . 0.947 no
C28 . H281 . 0.969 no
C28 . H283 . 0.980 no
C29 . C30 . 1.363(3) yes
C29 . O31 . 1.355(3) yes
C30 . H301 . 0.943 no
O31 . C32 . 1.434(3) yes
C32 . H321 . 0.952 no
C32 . H322 . 0.968 no
C32 . H323 . 0.970 no
C33 . C34 . 1.393(3) yes
C33 . H331 . 0.948 no
C34 . H341 . 0.958 no
C35 . C36 . 1.471(4) yes
C35 . H352 . 0.975 no
C35 . H351 . 0.965 no
C36 . H361 . 0.980 no
C36 . H362 . 0.970 no
C37 . C38 . 1.384(3) yes
C37 . H371 . 0.953 no
C38 . H381 . 0.946 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F2 . C3 . C4 . 119.1(2) yes
F2 . C3 . C38 . 118.0(2) yes
C4 . C3 . C38 . 122.9(2) yes
C3 . C4 . C5 . 118.7(2) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 121.3 no
C4 . C5 . C6 . 120.1(2) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . N7 . 124.25(19) yes
C5 . C6 . C37 . 119.46(19) yes
N7 . C6 . C37 . 116.29(19) yes
C6 . N7 . C8 . 128.82(18) yes
C6 . N7 . H71 . 116.7(11) no
C8 . N7 . H71 . 114.3(11) no
N7 . C8 . O9 . 123.7(2) yes
N7 . C8 . C10 . 116.44(18) yes
O9 . C8 . C10 . 119.84(19) yes
C8 . C10 . C11 . 121.34(17) yes
C8 . C10 . C35 . 112.43(17) yes
C11 . C10 . C35 . 118.79(18) yes
C8 . C10 . C36 . 111.65(17) yes
C11 . C10 . C36 . 118.82(17) yes
C35 . C10 . C36 . 57.44(15) yes
C10 . C11 . O12 . 121.66(18) yes
C10 . C11 . N13 . 116.90(17) yes
O12 . C11 . N13 . 121.44(18) yes
C11 . N13 . C14 . 125.10(17) yes
C11 . N13 . H131 . 118.0(11) no
C14 . N13 . H131 . 116.7(11) no
N13 . C14 . C15 . 122.86(19) yes
N13 . C14 . C34 . 117.27(19) yes
C15 . C14 . C34 . 119.68(19) yes
C14 . C15 . C16 . 120.04(19) yes
C14 . C15 . H151 . 118.8 no
C16 . C15 . H151 . 121.1 no
C15 . C16 . C17 . 119.4(2) yes
C15 . C16 . H161 . 120.2 no
C17 . C16 . H161 . 120.3 no
C16 . C17 . O18 . 118.3(2) yes
C16 . C17 . C33 . 121.5(2) yes
O18 . C17 . C33 . 120.18(19) yes
C17 . O18 . C19 . 117.28(16) yes
O18 . C19 . C20 . 115.72(18) yes
O18 . C19 . C24 . 123.54(19) yes
C20 . C19 . C24 . 120.7(2) yes
C19 . C20 . C21 . 117.17(19) yes
C19 . C20 . C30 . 124.13(19) yes
C21 . C20 . C30 . 118.70(19) yes
C20 . C21 . N22 . 119.65(19) yes
C20 . C21 . C25 . 121.36(19) yes
N22 . C21 . C25 . 118.99(19) yes
C21 . N22 . C23 . 122.21(19) yes
C21 . N22 . H221 . 117.2(11) no
C23 . N22 . H221 . 120.6(11) no
N22 . C23 . C24 . 121.2(2) yes
N22 . C23 . H231 . 118.2 no
C24 . C23 . H231 . 120.7 no
C19 . C24 . C23 . 119.1(2) yes
C19 . C24 . H241 . 120.8 no
C23 . C24 . H241 . 120.1 no
C21 . C25 . C26 . 119.08(19) yes
C21 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 121.3 no
C25 . C26 . O27 . 124.67(19) yes
C25 . C26 . C29 . 120.42(19) yes
O27 . C26 . C29 . 114.91(18) yes
C26 . O27 . C28 . 116.13(17) yes
O27 . C28 . H282 . 107.0 no
O27 . C28 . H281 . 109.5 no
H282 . C28 . H281 . 110.1 no
O27 . C28 . H283 . 109.7 no
H282 . C28 . H283 . 109.3 no
H281 . C28 . H283 . 111.2 no
C26 . C29 . C30 . 120.52(19) yes
C26 . C29 . O31 . 113.53(18) yes
C30 . C29 . O31 . 125.95(19) yes
C20 . C30 . C29 . 119.90(19) yes
C20 . C30 . H301 . 119.4 no
C29 . C30 . H301 . 120.7 no
C29 . O31 . C32 . 117.23(16) yes
O31 . C32 . H321 . 107.0 no
O31 . C32 . H322 . 109.4 no
H321 . C32 . H322 . 109.3 no
O31 . C32 . H323 . 110.2 no
H321 . C32 . H323 . 109.6 no
H322 . C32 . H323 . 111.2 no
C17 . C33 . C34 . 119.1(2) yes
C17 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 121.1 no
C14 . C34 . C33 . 120.1(2) yes
C14 . C34 . H341 . 119.7 no
C33 . C34 . H341 . 120.1 no
C10 . C35 . C36 . 61.02(15) yes
C10 . C35 . H352 . 116.8 no
C36 . C35 . H352 . 120.6 no
C10 . C35 . H351 . 117.0 no
C36 . C35 . H351 . 120.9 no
H352 . C35 . H351 . 111.6 no
C10 . C36 . C35 . 61.54(14) yes
C10 . C36 . H361 . 118.4 no
C35 . C36 . H361 . 119.3 no
C10 . C36 . H362 . 116.7 no
C35 . C36 . H362 . 120.5 no
H361 . C36 . H362 . 111.9 no
C6 . C37 . C38 . 120.7(2) yes
C6 . C37 . H371 . 119.9 no
C38 . C37 . H371 . 119.4 no
C37 . C38 . C3 . 118.2(2) yes
C37 . C38 . H381 . 119.3 no
C3 . C38 . H381 . 122.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 . H51 . O9 . 121 0.96 2.28 2.888(3) yes
C32 . H321 . O12 4_756 155 0.95 2.33 3.217(3) yes
C33 . H331 . O9 3_565 166 0.95 2.60 3.524(3) yes
N7 . H71 . O12 . 144.9(16) 0.848 1.883 2.623(3) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2347514'
loop_
_audit_author_name
_audit_author_address
'Eliska Skorepova'
;The Institute of Physics (FZU) of the Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   8.45410(10)
_cell_length_b                   18.1835(4)
_cell_length_c                   41.4054(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6365.05(18)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C35 H29 F1 N4 O8 S1 
# Dc =      1.43 Fooo =   2848.00 Mu =     14.78 M =    684.70
# Found Formula = C35 H29.00 F1 N4 O8 S1 
# Dc =      1.43 FOOO =   2847.99 Mu =     14.78 M =    684.70

_chemical_formula_sum            'C35 H29.00 F1 N4 O8 S1'
_chemical_formula_moiety         'C35 H29.00 F1 N4 O8 S1'
_chemical_compound_source        .
_chemical_formula_weight         684.70


_cell_measurement_reflns_used    14630
_cell_measurement_theta_min      4.24
_cell_measurement_theta_max      67.54
_cell_measurement_temperature    140

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.093
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_max          0.286

_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2847.986
_exptl_absorpt_coefficient_mu    1.478

# Sheldrick geometric approximatio 0.79 0.87 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      140
_diffrn_reflns_number            32603
_diffrn_reflns_av_unetI/netI     0.054
_reflns_number_total             5708
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5708 
# Theoretical number of reflections is about 11485 


_diffrn_reflns_theta_min         4.271
_diffrn_reflns_theta_max         67.550
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        66.199
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       49
_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              49

_oxford_diffrn_Wilson_B_factor   2.32
_oxford_diffrn_Wilson_scale      0.19

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.46
_refine_diff_density_max         0.25


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5706
_oxford_refine_ls_R_factor_ref   0.0431
_refine_ls_R_factor_all          0.0431
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_all         0.0985
_refine_ls_goodness_of_fit_ref   1.0167
_refine_ls_shift/su_max          0.0011975
_refine_ls_shift/su_mean         0.0000637


# Computed with I/sigma = -10 
_oxford_reflns_number_all        5708
_oxford_refine_ls_R_factor_all   0.0432
_oxford_refine_ls_wR_factor_all  0.0987

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5013
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_gt          0.0945


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 5.59P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.36989(6) 0.70680(3) 0.342902(12) 0.0355 1.0000 Uani . . . . . .
O2 O 0.4241(2) 0.64272(11) 0.36009(4) 0.0553 1.0000 Uani . . . . . .
O3 O 0.4837(2) 0.76498(12) 0.33995(4) 0.0578 1.0000 Uani . . . . . .
N4 N 0.2998(2) 0.68351(10) 0.30816(4) 0.0310 1.0000 Uani . . . . . .
C5 C 0.1439(2) 0.69602(10) 0.30649(4) 0.0259 1.0000 Uani . . . . . .
O6 O 0.05978(17) 0.67841(7) 0.28284(3) 0.0309 1.0000 Uani . . . . . .
C7 C 0.0753(2) 0.73122(10) 0.33619(4) 0.0257 1.0000 Uani . . . . . .
C8 C 0.1903(2) 0.73916(11) 0.35973(5) 0.0292 1.0000 Uani . . . . . .
C9 C 0.1559(3) 0.76552(12) 0.39016(5) 0.0369 1.0000 Uani . . . . . .
C10 C -0.0006(3) 0.78413(13) 0.39642(5) 0.0388 1.0000 Uani . . . . . .
C11 C -0.1161(3) 0.77785(11) 0.37272(5) 0.0340 1.0000 Uani . . . . . .
C12 C -0.0794(2) 0.75136(11) 0.34219(5) 0.0293 1.0000 Uani . . . . . .
F13 F 0.19803(15) 0.70678(6) 0.55492(3) 0.0381 1.0000 Uani . . . . . .
C14 C 0.1009(2) 0.76460(10) 0.54778(5) 0.0277 1.0000 Uani . . . . . .
C15 C 0.0665(2) 0.81434(11) 0.57160(5) 0.0315 1.0000 Uani . . . . . .
C16 C -0.0335(2) 0.87250(11) 0.56419(5) 0.0302 1.0000 Uani . . . . . .
C17 C -0.0947(2) 0.87955(10) 0.53332(4) 0.0242 1.0000 Uani . . . . . .
N18 N -0.19738(18) 0.93942(8) 0.52557(4) 0.0258 1.0000 Uani . . . . . .
C19 C -0.1537(2) 1.01019(10) 0.52786(4) 0.0232 1.0000 Uani . . . . . .
O20 O -0.02085(15) 1.03002(7) 0.53639(3) 0.0295 1.0000 Uani . . . . . .
C21 C -0.2812(2) 1.06571(10) 0.52021(4) 0.0231 1.0000 Uani . . . . . .
C22 C -0.3810(2) 1.08915(11) 0.54896(4) 0.0299 1.0000 Uani . . . . . .
C23 C -0.2609(2) 1.14027(11) 0.53584(5) 0.0293 1.0000 Uani . . . . . .
C24 C -0.3613(2) 1.06727(10) 0.48770(4) 0.0221 1.0000 Uani . . . . . .
O25 O -0.48759(15) 1.10047(7) 0.48441(3) 0.0281 1.0000 Uani . . . . . .
N26 N -0.28410(18) 1.03396(9) 0.46338(3) 0.0246 1.0000 Uani . . . . . .
C27 C -0.3306(2) 1.02775(10) 0.43050(4) 0.0243 1.0000 Uani . . . . . .
C28 C -0.4492(2) 1.06955(11) 0.41616(5) 0.0297 1.0000 Uani . . . . . .
C29 C -0.4863(2) 1.05822(11) 0.38360(5) 0.0314 1.0000 Uani . . . . . .
C30 C -0.4035(2) 1.00642(11) 0.36616(4) 0.0267 1.0000 Uani . . . . . .
O31 O -0.44398(16) 0.99215(8) 0.33373(3) 0.0302 1.0000 Uani . . . . . .
C32 C -0.3581(2) 1.02583(10) 0.31033(4) 0.0252 1.0000 Uani . . . . . .
C33 C -0.3855(2) 0.99967(10) 0.27862(4) 0.0232 1.0000 Uani . . . . . .
C34 C -0.3124(2) 1.03779(10) 0.25289(4) 0.0235 1.0000 Uani . . . . . .
N35 N -0.21454(18) 1.09558(8) 0.25974(4) 0.0248 1.0000 Uani . . . . . .
C36 C -0.1822(2) 1.11597(11) 0.28980(4) 0.0273 1.0000 Uani . . . . . .
C37 C -0.2522(2) 1.08217(10) 0.31606(4) 0.0270 1.0000 Uani . . . . . .
C38 C -0.3368(2) 1.01551(10) 0.22072(4) 0.0256 1.0000 Uani . . . . . .
C39 C -0.4276(2) 0.95505(11) 0.21446(4) 0.0270 1.0000 Uani . . . . . .
O40 O -0.45636(18) 0.92675(8) 0.18484(3) 0.0348 1.0000 Uani . . . . . .
C41 C -0.3739(3) 0.95949(14) 0.15820(5) 0.0425 1.0000 Uani . . . . . .
C42 C -0.4991(2) 0.91422(10) 0.24046(4) 0.0267 1.0000 Uani . . . . . .
C43 C -0.4787(2) 0.93685(10) 0.27167(4) 0.0260 1.0000 Uani . . . . . .
O44 O -0.58010(18) 0.85396(8) 0.23090(3) 0.0349 1.0000 Uani . . . . . .
C45 C -0.6348(3) 0.80551(11) 0.25598(5) 0.0378 1.0000 Uani . . . . . .
C46 C -0.2845(2) 0.96517(11) 0.37998(5) 0.0313 1.0000 Uani . . . . . .
C47 C -0.2489(2) 0.97567(11) 0.41215(5) 0.0305 1.0000 Uani . . . . . .
C48 C -0.0583(2) 0.82805(10) 0.50982(5) 0.0286 1.0000 Uani . . . . . .
C49 C 0.0406(2) 0.76929(11) 0.51703(5) 0.0304 1.0000 Uani . . . . . .
H91 H 0.2382 0.7713 0.4060 0.0450 1.0000 Uiso R . . . . .
H101 H -0.0293 0.8014 0.4172 0.0472 1.0000 Uiso R . . . . .
H111 H -0.2213 0.7921 0.3778 0.0408 1.0000 Uiso R . . . . .
H121 H -0.1569 0.7474 0.3259 0.0355 1.0000 Uiso R . . . . .
H151 H 0.1094 0.8082 0.5929 0.0367 1.0000 Uiso R . . . . .
H161 H -0.0614 0.9075 0.5800 0.0356 1.0000 Uiso R . . . . .
H221 H -0.3608 1.0650 0.5691 0.0347 1.0000 Uiso R . . . . .
H222 H -0.4923 1.0977 0.5449 0.0351 1.0000 Uiso R . . . . .
H232 H -0.1621 1.1483 0.5475 0.0357 1.0000 Uiso R . . . . .
H231 H -0.2934 1.1831 0.5238 0.0350 1.0000 Uiso R . . . . .
H281 H -0.5046 1.1064 0.4284 0.0354 1.0000 Uiso R . . . . .
H291 H -0.5666 1.0862 0.3736 0.0378 1.0000 Uiso R . . . . .
H361 H -0.1093 1.1542 0.2930 0.0332 1.0000 Uiso R . . . . .
H371 H -0.2286 1.0985 0.3374 0.0338 1.0000 Uiso R . . . . .
H381 H -0.2881 1.0425 0.2035 0.0306 1.0000 Uiso R . . . . .
H411 H -0.4036 0.9318 0.1395 0.0622 1.0000 Uiso R . . . . .
H412 H -0.4089 1.0097 0.1555 0.0623 1.0000 Uiso R . . . . .
H413 H -0.2617 0.9561 0.1613 0.0615 1.0000 Uiso R . . . . .
H431 H -0.5261 0.9100 0.2888 0.0299 1.0000 Uiso R . . . . .
H452 H -0.6797 0.7638 0.2451 0.0566 1.0000 Uiso R . . . . .
H451 H -0.7134 0.8301 0.2685 0.0556 1.0000 Uiso R . . . . .
H453 H -0.5462 0.7910 0.2688 0.0570 1.0000 Uiso R . . . . .
H461 H -0.2286 0.9298 0.3671 0.0373 1.0000 Uiso R . . . . .
H471 H -0.1692 0.9464 0.4217 0.0366 1.0000 Uiso R . . . . .
H481 H -0.1000 0.8328 0.4884 0.0345 1.0000 Uiso R . . . . .
H491 H 0.0656 0.7331 0.5012 0.0355 1.0000 Uiso R . . . . .
H261 H -0.1890 1.0151 0.4679 0.0304 1.0000 Uiso R . . . . .
H351 H -0.1692 1.1208 0.2433 0.0307 1.0000 Uiso R . . . . .
H181 H -0.2974 0.9299 0.5211 0.0317 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.336(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 . O2 . 1.4403(18) yes
S1 . O3 . 1.4350(19) yes
S1 . N4 . 1.6125(16) yes
S1 . C8 . 1.771(2) yes
N4 . C5 . 1.339(3) yes
C5 . O6 . 1.252(2) yes
C5 . C7 . 1.503(3) yes
C7 . C8 . 1.385(3) yes
C7 . C12 . 1.381(3) yes
C8 . C9 . 1.379(3) yes
C9 . C10 . 1.390(3) yes
C9 . H91 . 0.961 no
C10 . C11 . 1.389(3) yes
C10 . H101 . 0.948 no
C11 . C12 . 1.388(3) yes
C11 . H111 . 0.950 no
C12 . H121 . 0.942 no
F13 . C14 . 1.366(2) yes
C14 . C15 . 1.369(3) yes
C14 . C49 . 1.374(3) yes
C15 . C16 . 1.388(3) yes
C15 . H151 . 0.962 no
C16 . C17 . 1.385(3) yes
C16 . H161 . 0.944 no
C17 . N18 . 1.429(2) yes
C17 . C48 . 1.385(3) yes
N18 . C19 . 1.342(2) yes
N18 . H181 . 0.883 no
C19 . O20 . 1.231(2) yes
C19 . C21 . 1.510(3) yes
C21 . C22 . 1.520(3) yes
C21 . C23 . 1.512(3) yes
C21 . C24 . 1.507(2) yes
C22 . C23 . 1.480(3) yes
C22 . H221 . 0.960 no
C22 . H222 . 0.968 no
C23 . H232 . 0.976 no
C23 . H231 . 0.966 no
C24 . O25 . 1.234(2) yes
C24 . N26 . 1.344(2) yes
N26 . C27 . 1.421(2) yes
N26 . H261 . 0.894 no
C27 . C28 . 1.392(3) yes
C27 . C47 . 1.397(3) yes
C28 . C29 . 1.399(3) yes
C28 . H281 . 0.961 no
C29 . C30 . 1.377(3) yes
C29 . H291 . 0.944 no
C30 . O31 . 1.410(2) yes
C30 . C46 . 1.379(3) yes
O31 . C32 . 1.357(2) yes
C32 . C33 . 1.416(3) yes
C32 . C37 . 1.381(3) yes
C33 . C34 . 1.413(3) yes
C33 . C43 . 1.417(3) yes
C34 . N35 . 1.367(2) yes
C34 . C38 . 1.408(3) yes
N35 . C36 . 1.327(2) yes
N35 . H351 . 0.907 no
C36 . C37 . 1.382(3) yes
C36 . H361 . 0.938 no
C37 . H371 . 0.954 no
C38 . C39 . 1.366(3) yes
C38 . H381 . 0.957 no
C39 . O40 . 1.352(2) yes
C39 . C42 . 1.440(3) yes
O40 . C41 . 1.434(3) yes
C41 . H411 . 0.959 no
C41 . H412 . 0.966 no
C41 . H413 . 0.959 no
C42 . C43 . 1.367(3) yes
C42 . O44 . 1.351(2) yes
C43 . H431 . 0.952 no
O44 . C45 . 1.438(2) yes
C45 . H452 . 0.960 no
C45 . H451 . 0.955 no
C45 . H453 . 0.956 no
C46 . C47 . 1.379(3) yes
C46 . H461 . 0.959 no
C47 . H471 . 0.945 no
C48 . C49 . 1.389(3) yes
C48 . H481 . 0.960 no
C49 . H491 . 0.952 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . S1 . O3 . 115.15(12) yes
O2 . S1 . N4 . 110.21(10) yes
O3 . S1 . N4 . 111.35(10) yes
O2 . S1 . C8 . 110.33(10) yes
O3 . S1 . C8 . 111.28(10) yes
N4 . S1 . C8 . 97.08(9) yes
S1 . N4 . C5 . 111.29(13) yes
N4 . C5 . O6 . 123.78(17) yes
N4 . C5 . C7 . 114.21(16) yes
O6 . C5 . C7 . 121.98(17) yes
C5 . C7 . C8 . 110.44(17) yes
C5 . C7 . C12 . 128.75(18) yes
C8 . C7 . C12 . 120.74(17) yes
S1 . C8 . C7 . 106.89(13) yes
S1 . C8 . C9 . 130.99(17) yes
C7 . C8 . C9 . 122.07(19) yes
C8 . C9 . C10 . 117.1(2) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 122.4 no
C9 . C10 . C11 . 121.15(19) yes
C9 . C10 . H101 . 119.5 no
C11 . C10 . H101 . 119.3 no
C10 . C11 . C12 . 121.0(2) yes
C10 . C11 . H111 . 118.5 no
C12 . C11 . H111 . 120.5 no
C11 . C12 . C7 . 117.87(19) yes
C11 . C12 . H121 . 121.5 no
C7 . C12 . H121 . 120.6 no
F13 . C14 . C15 . 118.71(17) yes
F13 . C14 . C49 . 118.10(17) yes
C15 . C14 . C49 . 123.18(18) yes
C14 . C15 . C16 . 118.26(18) yes
C14 . C15 . H151 . 120.3 no
C16 . C15 . H151 . 121.4 no
C15 . C16 . C17 . 120.13(18) yes
C15 . C16 . H161 . 120.8 no
C17 . C16 . H161 . 119.1 no
C16 . C17 . N18 . 120.31(17) yes
C16 . C17 . C48 . 120.20(17) yes
N18 . C17 . C48 . 119.49(16) yes
C17 . N18 . C19 . 123.18(16) yes
C17 . N18 . H181 . 118.7 no
C19 . N18 . H181 . 117.8 no
N18 . C19 . O20 . 123.51(17) yes
N18 . C19 . C21 . 115.45(16) yes
O20 . C19 . C21 . 121.02(16) yes
C19 . C21 . C22 . 114.81(15) yes
C19 . C21 . C23 . 115.38(15) yes
C22 . C21 . C23 . 58.44(13) yes
C19 . C21 . C24 . 121.36(15) yes
C22 . C21 . C24 . 116.40(16) yes
C23 . C21 . C24 . 114.61(15) yes
C21 . C22 . C23 . 60.51(12) yes
C21 . C22 . H221 . 117.1 no
C23 . C22 . H221 . 119.0 no
C21 . C22 . H222 . 116.7 no
C23 . C22 . H222 . 120.2 no
H221 . C22 . H222 . 113.4 no
C21 . C23 . C22 . 61.05(12) yes
C21 . C23 . H232 . 116.3 no
C22 . C23 . H232 . 120.0 no
C21 . C23 . H231 . 118.0 no
C22 . C23 . H231 . 120.1 no
H232 . C23 . H231 . 112.3 no
C21 . C24 . O25 . 119.77(16) yes
C21 . C24 . N26 . 116.26(15) yes
O25 . C24 . N26 . 123.90(16) yes
C24 . N26 . C27 . 128.25(16) yes
C24 . N26 . H261 . 116.9 no
C27 . N26 . H261 . 114.8 no
N26 . C27 . C28 . 124.38(17) yes
N26 . C27 . C47 . 115.99(16) yes
C28 . C27 . C47 . 119.63(17) yes
C27 . C28 . C29 . 119.48(18) yes
C27 . C28 . H281 . 120.5 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . C30 . 119.46(18) yes
C28 . C29 . H291 . 120.3 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . O31 . 120.11(17) yes
C29 . C30 . C46 . 121.66(17) yes
O31 . C30 . C46 . 118.17(17) yes
C30 . O31 . C32 . 117.86(15) yes
O31 . C32 . C33 . 115.06(16) yes
O31 . C32 . C37 . 123.99(16) yes
C33 . C32 . C37 . 120.95(17) yes
C32 . C33 . C34 . 117.59(17) yes
C32 . C33 . C43 . 123.36(17) yes
C34 . C33 . C43 . 119.03(17) yes
C33 . C34 . N35 . 119.02(16) yes
C33 . C34 . C38 . 120.56(17) yes
N35 . C34 . C38 . 120.39(16) yes
C34 . N35 . C36 . 122.27(16) yes
C34 . N35 . H351 . 119.3 no
C36 . N35 . H351 . 118.4 no
N35 . C36 . C37 . 121.70(18) yes
N35 . C36 . H361 . 118.3 no
C37 . C36 . H361 . 120.0 no
C36 . C37 . C32 . 118.18(17) yes
C36 . C37 . H371 . 120.1 no
C32 . C37 . H371 . 121.7 no
C34 . C38 . C39 . 119.56(17) yes
C34 . C38 . H381 . 119.5 no
C39 . C38 . H381 . 120.9 no
C38 . C39 . O40 . 125.40(17) yes
C38 . C39 . C42 . 120.60(17) yes
O40 . C39 . C42 . 113.98(17) yes
C39 . O40 . C41 . 116.89(16) yes
O40 . C41 . H411 . 106.1 no
O40 . C41 . H412 . 109.4 no
H411 . C41 . H412 . 108.8 no
O40 . C41 . H413 . 110.5 no
H411 . C41 . H413 . 109.6 no
H412 . C41 . H413 . 112.2 no
C39 . C42 . C43 . 119.88(17) yes
C39 . C42 . O44 . 114.31(16) yes
C43 . C42 . O44 . 125.79(17) yes
C33 . C43 . C42 . 120.32(17) yes
C33 . C43 . H431 . 119.8 no
C42 . C43 . H431 . 119.9 no
C42 . O44 . C45 . 116.63(15) yes
O44 . C45 . H452 . 105.8 no
O44 . C45 . H451 . 109.2 no
H452 . C45 . H451 . 110.5 no
O44 . C45 . H453 . 108.7 no
H452 . C45 . H453 . 110.7 no
H451 . C45 . H453 . 111.8 no
C30 . C46 . C47 . 118.99(18) yes
C30 . C46 . H461 . 119.5 no
C47 . C46 . H461 . 121.5 no
C27 . C47 . C46 . 120.76(18) yes
C27 . C47 . H471 . 120.4 no
C46 . C47 . H471 . 118.8 no
C17 . C48 . C49 . 120.18(17) yes
C17 . C48 . H481 . 120.5 no
C49 . C48 . H481 . 119.3 no
C48 . C49 . C14 . 118.04(18) yes
C48 . C49 . H491 . 121.2 no
C14 . C49 . H491 . 120.7 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C41 . H412 . O2 4_555 163 0.97 2.51 3.443(3) yes
C47 . H471 . O20 2_576 133 0.95 2.40 3.123(3) yes
C49 . H491 . O25 8_445 140 0.95 2.60 3.384(3) yes
N26 . H261 . O20 2_576 163 0.89 1.96 2.828(3) yes
N35 . H351 . C5 4_555 160 0.91 2.48 3.349(3) yes
N35 . H351 . O6 4_555 169 0.91 1.77 2.662(3) yes
N18 . H181 . O25 2_476 173 0.88 1.91 2.791(3) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2303274'
loop_
_audit_author_name
_audit_author_address
'Monika Kucerakova'
;The Institute of Physics (FZU) of the Czech Academy of Sciences
Czech Republic
;
_audit_update_record             
;
2024-10-07 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H25 Cl1 F1 N3 O5'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H25 Cl F N3 O5'
_chemical_formula_weight         538
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   8.2418(2)
_cell_length_b                   15.0392(3)
_cell_length_c                   19.9890(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6100(18)
_cell_angle_gamma                90
_cell_volume                     2476.66(9)

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
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    8299
_cell_measurement_theta_min      5.3
_cell_measurement_theta_max      73.04
_cell_measurement_temperature    95.0(2)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.4428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1120

_exptl_absorpt_coefficient_mu    1.827
_exptl_crystal_description       'polygon shape'
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.084
_exptl_crystal_colour            white
_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_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      95
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            14615
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         73.55
_diffrn_reflns_theta_full        73.37
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; 
The refinement was carried out against all reflections.  The conventional
R-factor is always based on F. The goodness of fit as well as the weighted
R-factor are based on F and F² for refinement carried out on F and F²,
respectively. The threshold expression is used only for calculating
R-factors etc. and it is not relevant to the choice of reflections for
refinement.
The program used for refinement, Jana2006, uses the weighting scheme
based on the experimental expectations, see _refine_ls_weighting_details,
that does not force S to be one. Therefore the values of S are usually larger
than the ones from the SHELX program.
;

_reflns_number_total             4881
_reflns_number_gt                4294
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_gt          0.0923
_refine_ls_R_factor_all          0.0376
_refine_ls_wR_factor_ref         0.0951
_refine_ls_goodness_of_fit_ref   1.6408
_refine_ls_goodness_of_fit_gt    1.7055
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4881
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_number_constraints    91
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0169
_refine_ls_shift/su_mean         0.0012
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

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'

_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

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_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_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_
_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_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_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
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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_
_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
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


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_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_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_
_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) ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   63    0    0    1    0
 3.172041 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Cl1       2  2     1.000000 0.547432 0.808673 1.012872
 0.030721 0.021611 0.023734-0.005359-0.000199 0.006700      0111111111
F1        6  2     1.000000 0.102857 0.160941 1.317664
 0.037568 0.022484 0.023251-0.005169 0.002284 0.007720      0111111111
O2        5  2     1.000000 0.166781 0.626022 0.716613
 0.030955 0.021690 0.012600 0.008375-0.000215 0.000620      0111111111
O3        5  2     1.000000 0.114809 0.609062 0.401868
 0.032583 0.027534 0.012530 0.007405 0.001917-0.001202      0111111111
O4        5  2     1.000000 0.372377 0.538737 1.221629
 0.036577 0.022068 0.014046-0.004140-0.000706 0.000726      0111111111
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
 0.047270 0.020361 0.014944-0.009188-0.004964 0.002407      0111111111
N1        4  2     1.000000 0.289255 0.430979 1.148568
 0.029640 0.018629 0.011652-0.001942-0.000770 0.000881      0111111111
N2        4  2     1.000000 0.334760 0.619537 0.989804
 0.025879 0.017265 0.014192-0.002954-0.000443 0.000668      0111111111
N3        4  2     1.000000 0.328998 0.437771 0.586376
 0.024520 0.017459 0.019788 0.002580 0.002921-0.001431      0111111111
C1        3  2     1.000000 0.342998 0.513604 1.164224
 0.020363 0.019041 0.014156 0.001838 0.001628 0.001499      0111111111
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
 0.021349 0.018198 0.016713 0.000461 0.002128-0.000048      0111111111
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
 0.023113 0.017577 0.013647 0.004214 0.002342 0.001326      0111111111
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
 0.026520 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c5      1  1     1.000000 0.122591 0.513768 0.922607
 0.024335 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c6      1  1     1.000000 0.059489 0.692868 0.609660
 0.020919 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c9      1  1     1.000000 0.335759 0.480367 0.744646
 0.026231 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c13     1  1     1.000000 0.287703 0.291836 1.349349
 0.025037 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c14     1  1     1.000000 0.055294 0.518180 0.806899
 0.025180 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c15     1  1     1.000000 0.125056 0.291606 1.121769
 0.025883 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c16     1  1     1.000000 0.258149 0.473401 0.462528
 0.022563 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c18     1  1     1.000000 0.589382 0.605301 1.156739
 0.025898 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c18     1  1     1.000000 0.576605 0.640642 1.072251
 0.025898 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c19     1  1     1.000000 0.370419 0.408433 1.278533
 0.023631 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c20     1  1     1.000000 0.367872 0.724061 0.782845
 0.027064 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c23     1  1     1.000000 0.360938 0.711810 1.092210
 0.025603 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c23     1  1     1.000000 0.373708 0.676489 1.176651
 0.025603 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c25     1  1     1.000000 0.168116 0.569315 0.310874
 0.032645 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c25     1  1     1.000000 0.297620 0.540924 0.365718
 0.032645 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c25     1  1     1.000000 0.131154 0.490725 0.359664
 0.032645 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c26     1  1     1.000000 0.435132 0.720781 0.898131
 0.027022 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c27     1  1     1.000000 0.041916 0.176502 1.192758
 0.027358 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c28     1  1     1.000000-0.084728 0.847599 0.496717
 0.027447 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c28     1  1     1.000000-0.141759 0.775194 0.547347
 0.027447 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c28     1  1     1.000000 0.032722 0.816095 0.555049
 0.027447 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1n2      1  1     1.000000 0.388437 0.668523 1.000894
 0.022957 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H1n1      1  1     1.000000 0.263823 0.423962 1.107202
 0.023999 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
H1n3      1  1     1.000000 0.366577 0.396775 0.556636
 0.024655 0.000000 0.000000 0.000000 0.000000 0.000000      0111000000
--------------------------   s.u. block   --------------------------------------
 0.005306 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Cl1                0.000000 0.000040 0.000021 0.000016
 0.000174 0.000168 0.000164 0.000117 0.000118 0.000116
F1                 0.000000 0.000106 0.000056 0.000041
 0.000464 0.000400 0.000398 0.000329 0.000331 0.000323
O2                 0.000000 0.000120 0.000064 0.000045
 0.000493 0.000459 0.000416 0.000368 0.000345 0.000346
O3                 0.000000 0.000123 0.000067 0.000046
 0.000513 0.000494 0.000421 0.000387 0.000355 0.000365
O4                 0.000000 0.000126 0.000065 0.000047
 0.000532 0.000466 0.000415 0.000385 0.000359 0.000356
O5                 0.000000 0.000121 0.000063 0.000044
 0.000502 0.000459 0.000407 0.000377 0.000355 0.000347
O6                 0.000000 0.000138 0.000065 0.000046
 0.000607 0.000473 0.000421 0.000417 0.000399 0.000364
N1                 0.000000 0.000142 0.000075 0.000054
 0.000574 0.000524 0.000489 0.000424 0.000406 0.000411
N2                 0.000000 0.000137 0.000075 0.000054
 0.000546 0.000515 0.000503 0.000418 0.000404 0.000406
N3                 0.000000 0.000138 0.000075 0.000057
 0.000535 0.000510 0.000530 0.000419 0.000421 0.000431
C1                 0.000000 0.000149 0.000085 0.000061
 0.000566 0.000598 0.000536 0.000452 0.000433 0.000467
C2                 0.000000 0.000152 0.000088 0.000063
 0.000584 0.000616 0.000561 0.000476 0.000445 0.000473
C3                 0.000000 0.000165 0.000090 0.000069
 0.000624 0.000603 0.000624 0.000486 0.000486 0.000503
C4                 0.000000 0.000155 0.000086 0.000064
 0.000573 0.000587 0.000589 0.000464 0.000454 0.000472
C5                 0.000000 0.000163 0.000087 0.000065
 0.000617 0.000597 0.000582 0.000486 0.000472 0.000477
C6                 0.000000 0.000149 0.000083 0.000062
 0.000573 0.000573 0.000560 0.000454 0.000438 0.000459
C7                 0.000000 0.000156 0.000085 0.000061
 0.000597 0.000576 0.000561 0.000460 0.000452 0.000458
C8                 0.000000 0.000151 0.000083 0.000061
 0.000578 0.000569 0.000554 0.000439 0.000431 0.000455
C9                 0.000000 0.000164 0.000092 0.000064
 0.000629 0.000658 0.000559 0.000511 0.000468 0.000502
C10                0.000000 0.000157 0.000086 0.000063
 0.000602 0.000590 0.000565 0.000469 0.000453 0.000472
C11                0.000000 0.000150 0.000083 0.000062
 0.000554 0.000579 0.000581 0.000452 0.000442 0.000466
C12                0.000000 0.000162 0.000089 0.000062
 0.000627 0.000614 0.000549 0.000484 0.000455 0.000467
C13                0.000000 0.000163 0.000089 0.000063
 0.000635 0.000624 0.000549 0.000492 0.000470 0.000483
C14                0.000000 0.000164 0.000088 0.000066
 0.000631 0.000605 0.000600 0.000492 0.000483 0.000479
C15                0.000000 0.000168 0.000090 0.000064
 0.000666 0.000613 0.000559 0.000502 0.000483 0.000487
C16                0.000000 0.000150 0.000085 0.000063
 0.000577 0.000605 0.000583 0.000458 0.000450 0.000478
C17                0.000000 0.000163 0.000087 0.000067
 0.000615 0.000585 0.000611 0.000474 0.000489 0.000487
C18                0.000000 0.000162 0.000089 0.000065
 0.000635 0.000618 0.000576 0.000496 0.000478 0.000486
C19                0.000000 0.000159 0.000087 0.000064
 0.000613 0.000597 0.000576 0.000475 0.000461 0.000481
C20                0.000000 0.000169 0.000091 0.000067
 0.000651 0.000639 0.000594 0.000516 0.000493 0.000502
C21                0.000000 0.000149 0.000083 0.000063
 0.000557 0.000576 0.000577 0.000452 0.000452 0.000472
C22                0.000000 0.000152 0.000086 0.000064
 0.000576 0.000584 0.000584 0.000458 0.000446 0.000471
C23                0.000000 0.000170 0.000086 0.000064
 0.000687 0.000596 0.000545 0.000491 0.000479 0.000467
C24                0.000000 0.000155 0.000085 0.000062
 0.000581 0.000586 0.000541 0.000460 0.000444 0.000456
C25                0.000000 0.000181 0.000103 0.000066
 0.000698 0.000780 0.000572 0.000588 0.000508 0.000545
C26                0.000000 0.000168 0.000091 0.000068
 0.000652 0.000634 0.000609 0.000516 0.000489 0.000507
C27                0.000000 0.000168 0.000089 0.000070
 0.000653 0.000612 0.000637 0.000499 0.000511 0.000507
C28                0.000000 0.000171 0.000090 0.000065
 0.000666 0.000616 0.000565 0.000510 0.000492 0.000499
H1c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c5               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c6               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c9               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c13              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c14              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c15              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c16              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c18              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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
;


