# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1-Cl
_database_code_depnum_ccdc_archive 'CCDC 2371936'
loop_
_audit_author_name
_audit_author_address
'Hui Min Tay'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_1-Cl                
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.22 eA-3
RESPONSE: This residual electron density is in the disordered solvent region and is present due to inadequacies of the model.
;
# Added during the CSD deposition process: Friday 19 July 2024 02:40 PM
# end Validation Reply Form

#==============================================================================
_audit_creation_date             2024-07-04
_audit_creation_method           'CRYSTALS_ver_build_c42b451 '

_oxford_structure_analysis_title 017hmt23
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_cell_length_a                   7.6159(3)
_cell_length_b                   13.8364(7)
_cell_length_c                   18.8032(6)
_cell_angle_alpha                97.114(3)
_cell_angle_beta                 100.726(3)
_cell_angle_gamma                102.922(3)
_cell_volume                     1868.96(14)

_refine_special_details          
;
  On refinement, weak peaks were visible in the difference Fourier map 
  which were believed to be due to the presence of disordered water of 
  crystallisation.  These were modelled with five partially occupied 
  water molecules.  The hydrogen atoms were positioned by examination 
  of the difference Fourier map and/or to satisfy hydrogen bonding
  requirements.

  Reflections were selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
;

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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'
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'
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'


_cell_formula_units_Z            2

# Given Formula = C36 H28 F6 N6 O8 
# Dc =      1.40 Fooo =    808.00 Mu =     10.39 M =    786.64
# Found Formula = C38 H29.85 F6 N6 O9.92 
# Dc =      1.50 FOOO =    866.49 Mu =     11.21 M =    843.32

_chemical_formula_sum            'C38 H29.84 F6 N6 O9.92'
_chemical_formula_moiety         'C38 H26 F6 N6 O8, 1.92(H2 O)'
_chemical_compound_source        .
_chemical_formula_weight         843.32


_cell_measurement_reflns_used    8669
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      76.14
_cell_measurement_temperature    150

_exptl_crystal_description       lath
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.37

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0100
0 -1 0 0.0100
-2 1 1 0.1700
1 0 -2 0.1500
0 0 1 0.0300
0 0 -1 0.0400

_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             866.490
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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     1.54180
_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, 2021) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_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      150
_diffrn_reflns_number            27879
_diffrn_reflns_av_unetI/netI     0.064
_reflns_number_total             7743
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections with Friedels Law is 7743 
# Theoretical number of reflections is about 15726 


_diffrn_reflns_theta_min         3.766
_diffrn_reflns_theta_max         76.575
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        74.278
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   3.34
_oxford_diffrn_Wilson_scale      0.07

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

_refine_diff_density_min         -0.39
_refine_diff_density_max         1.22


# 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     25
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7742
_refine_ls_R_factor_ref          0.0792
_refine_ls_wR_factor_ref         0.1804
_refine_ls_goodness_of_fit_ref   0.9956
_refine_ls_shift/su_max          0.0005603
_refine_ls_shift/su_mean         0.0000359


# Computed with I/sigma = -10 
_reflns_number_all               7743
_refine_ls_R_factor_all          0.0792
_refine_ls_wR_factor_all         0.1806

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5495
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_gt          0.1556


_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) + ( 0.10P)² + 0.68P] 
 ,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
C1 C 0.8623(3) 0.57414(19) 0.55109(12) 0.0315 1.0000 Uani . . . . . .
C2 C 0.7381(3) 0.49783(19) 0.49906(12) 0.0309 1.0000 Uani . . . . . .
C3 C 0.6552(3) 0.41031(19) 0.52363(12) 0.0315 1.0000 Uani . . . . . .
C4 C 0.6982(3) 0.40308(19) 0.59798(12) 0.0327 1.0000 Uani . . . . . .
C5 C 0.8200(3) 0.48183(19) 0.64826(12) 0.0307 1.0000 Uani . . . . . .
C6 C 0.9086(3) 0.56933(19) 0.62552(12) 0.0309 1.0000 Uani . . . . . .
O7 O 0.5332(2) 0.33449(14) 0.47332(9) 0.0378 1.0000 Uani . . . . . .
O8 O 0.8598(2) 0.47758(13) 0.72187(8) 0.0345 1.0000 Uani . . . . . .
C9 C 0.7008(3) 0.51936(19) 0.42189(12) 0.0326 1.0000 Uani . . . . . .
O10 O 0.7604(3) 0.60305(15) 0.40857(9) 0.0422 1.0000 Uani . . . . . .
N11 N 0.5986(3) 0.44082(17) 0.36867(10) 0.0363 1.0000 Uani . . . . . .
N12 N 0.5487(3) 0.45631(17) 0.29758(10) 0.0356 1.0000 Uani . . . . . .
C13 C 0.4389(3) 0.3799(2) 0.25313(13) 0.0369 1.0000 Uani . . . . . .
C14 C 0.3683(3) 0.3858(2) 0.17621(12) 0.0345 1.0000 Uani . . . . . .
C15 C 0.2271(4) 0.3064(2) 0.13349(14) 0.0398 1.0000 Uani . . . . . .
C16 C 0.1506(4) 0.3108(2) 0.06111(14) 0.0412 1.0000 Uani . . . . . .
C17 C 0.2157(3) 0.3947(2) 0.03171(13) 0.0358 1.0000 Uani . . . . . .
C18 C 0.3584(3) 0.4739(2) 0.07310(13) 0.0371 1.0000 Uani . . . . . .
C19 C 0.4360(3) 0.4687(2) 0.14500(13) 0.0357 1.0000 Uani . . . . . .
C20 C 0.1340(4) 0.3987(2) -0.04664(14) 0.0434 1.0000 Uani . . . . . .
F21 F -0.0464(2) 0.35289(19) -0.06685(9) 0.0667 1.0000 Uani . . . . . .
F22 F 0.2159(3) 0.35568(17) -0.09402(9) 0.0622 1.0000 Uani . . . . . .
F23 F 0.1492(3) 0.49261(16) -0.05969(10) 0.0674 1.0000 Uani . . . . . .
C24 C 1.0508(3) 0.6573(2) 0.67305(13) 0.0359 1.0000 Uani . . . . . .
O25 O 1.1274(3) 0.72757(17) 0.64705(11) 0.0615 1.0000 Uani . . . . . .
N26 N 1.0931(3) 0.65430(17) 0.74590(11) 0.0364 1.0000 Uani . . . . . .
N27 N 1.2292(3) 0.72923(17) 0.79275(11) 0.0359 1.0000 Uani . . . . . .
C28 C 1.2650(3) 0.7155(2) 0.85905(14) 0.0377 1.0000 Uani . . . . . .
C29 C 1.4074(3) 0.7874(2) 0.91534(13) 0.0351 1.0000 Uani . . . . . .
C30 C 1.4439(4) 0.7663(2) 0.98660(14) 0.0404 1.0000 Uani . . . . . .
C31 C 1.5818(3) 0.8321(2) 1.04096(13) 0.0387 1.0000 Uani . . . . . .
C32 C 1.6823(3) 0.9191(2) 1.02439(13) 0.0362 1.0000 Uani . . . . . .
C33 C 1.6449(3) 0.9417(2) 0.95352(14) 0.0400 1.0000 Uani . . . . . .
C34 C 1.5089(3) 0.8759(2) 0.89952(13) 0.0388 1.0000 Uani . . . . . .
C35 C 1.8366(4) 0.9866(2) 1.08232(15) 0.0442 1.0000 Uani . . . . . .
F36 F 1.8930(3) 1.07869(15) 1.06704(10) 0.0626 1.0000 Uani . . . . . .
F37 F 1.7958(2) 0.99829(15) 1.14833(9) 0.0560 1.0000 Uani . . . . . .
F38 F 1.9860(2) 0.94843(17) 1.09123(10) 0.0616 1.0000 Uani . . . . . .
C39 C 0.4385(3) 0.2468(2) 0.49873(14) 0.0382 1.0000 Uani . . . . . .
C40 C 0.5664(3) 0.1805(2) 0.51906(13) 0.0349 1.0000 Uani . . . . . .
C41 C 0.7205(4) 0.1857(2) 0.48791(15) 0.0419 1.0000 Uani . . . . . .
C42 C 0.8441(4) 0.1290(2) 0.50637(17) 0.0486 1.0000 Uani . . . . . .
C43 C 0.8200(4) 0.0648(2) 0.55679(17) 0.0473 1.0000 Uani . . . . . .
C44 C 0.6701(4) 0.0581(2) 0.58853(15) 0.0443 1.0000 Uani . . . . . .
C45 C 0.5473(3) 0.1148(2) 0.56928(14) 0.0378 1.0000 Uani . . . . . .
N46 N 0.3892(3) 0.1025(2) 0.60386(14) 0.0469 1.0000 Uani . . . . . .
O47 O 0.4042(4) 0.0752(2) 0.66373(14) 0.0762 1.0000 Uani . . . . . .
O48 O 0.2465(3) 0.11905(18) 0.57116(13) 0.0536 1.0000 Uani . . . . . .
C49 C 0.7725(3) 0.39113(19) 0.74936(12) 0.0335 1.0000 Uani . . . . . .
C50 C 0.8740(3) 0.3094(2) 0.74405(11) 0.0323 1.0000 Uani . . . . . .
C51 C 1.0314(3) 0.3239(2) 0.71493(13) 0.0378 1.0000 Uani . . . . . .
C52 C 1.1346(4) 0.2538(3) 0.71303(15) 0.0462 1.0000 Uani . . . . . .
C53 C 1.0846(4) 0.1663(3) 0.73961(16) 0.0518 1.0000 Uani . . . . . .
C54 C 0.9275(4) 0.1477(2) 0.76745(15) 0.0469 1.0000 Uani . . . . . .
C55 C 0.8258(3) 0.2189(2) 0.76986(13) 0.0363 1.0000 Uani . . . . . .
N56 N 0.6645(3) 0.19521(19) 0.80310(12) 0.0443 1.0000 Uani . . . . . .
O57 O 0.6259(4) 0.1138(2) 0.82332(16) 0.0710 1.0000 Uani . . . . . .
O58 O 0.5761(3) 0.25844(18) 0.81005(12) 0.0518 1.0000 Uani . . . . . .
H11 H 0.9206 0.6323 0.5365 0.0381 1.0000 Uiso R . . . . .
H41 H 0.6464 0.3432 0.6126 0.0394 1.0000 Uiso R . . . . .
H131 H 0.4046 0.3200 0.2705 0.0445 1.0000 Uiso R . . . . .
H151 H 0.1885 0.2494 0.1541 0.0482 1.0000 Uiso R . . . . .
H161 H 0.0583 0.2561 0.0331 0.0488 1.0000 Uiso R . . . . .
H181 H 0.4030 0.5297 0.0527 0.0439 1.0000 Uiso R . . . . .
H191 H 0.5335 0.5210 0.1728 0.0423 1.0000 Uiso R . . . . .
H281 H 1.1965 0.6593 0.8735 0.0453 1.0000 Uiso R . . . . .
H301 H 1.3728 0.7064 0.9968 0.0476 1.0000 Uiso R . . . . .
H311 H 1.6050 0.8180 1.0898 0.0462 1.0000 Uiso R . . . . .
H331 H 1.7091 1.0002 0.9437 0.0479 1.0000 Uiso R . . . . .
H341 H 1.4849 0.8916 0.8520 0.0459 1.0000 Uiso R . . . . .
H391 H 0.3775 0.2633 0.5396 0.0439 1.0000 Uiso R . . . . .
H392 H 0.3400 0.2096 0.4561 0.0455 1.0000 Uiso R . . . . .
H411 H 0.7415 0.2304 0.4548 0.0506 1.0000 Uiso R . . . . .
H421 H 0.9463 0.1359 0.4842 0.0584 1.0000 Uiso R . . . . .
H431 H 0.9023 0.0253 0.5682 0.0561 1.0000 Uiso R . . . . .
H441 H 0.6487 0.0147 0.6234 0.0530 1.0000 Uiso R . . . . .
H491 H 0.7824 0.4138 0.8009 0.0394 1.0000 Uiso R . . . . .
H492 H 0.6433 0.3660 0.7243 0.0392 1.0000 Uiso R . . . . .
H511 H 1.0679 0.3824 0.6972 0.0447 1.0000 Uiso R . . . . .
H521 H 1.2391 0.2666 0.6937 0.0549 1.0000 Uiso R . . . . .
H531 H 1.1537 0.1191 0.7368 0.0614 1.0000 Uiso R . . . . .
H541 H 0.8912 0.0886 0.7863 0.0563 1.0000 Uiso R . . . . .
H261 H 1.0399 0.6049 0.7627 0.0432 1.0000 Uiso R . . . . .
H111 H 0.5600 0.3821 0.3810 0.0435 1.0000 Uiso R . . . . .
O59 O 1.4388(19) 0.8920(7) 0.7114(4) 0.0714 0.57(3) Uani . U P 1 1 .
O60 O 1.508(3) 0.8645(16) 0.7031(9) 0.0824 0.35(2) Uani . U P 1 2 .
O61 O 1.7193(10) 0.8199(4) 0.6730(3) 0.0808 0.484(7) Uani . U P 1 3 .
O62 O 1.8705(17) 0.8750(7) 0.7187(7) 0.0943 0.299(7) Uani . U P 1 4 .
O63 O 1.866(2) 0.8799(10) 0.6554(9) 0.0893 0.217(7) Uani . U P 1 5 .
H591 H 1.4004 0.9437 0.7016 0.1213 0.57(3) Uiso . . P 1 1 .
H592 H 1.3606 0.8353 0.7061 0.1216 0.57(3) Uiso . . P 1 1 .
H601 H 1.6248 0.9115 0.7276 0.1094 0.35(2) Uiso . . P 1 2 .
H602 H 1.5100 0.8123 0.6736 0.1375 0.35(2) Uiso . . P 1 2 .
H611 H 1.7879 0.8161 0.7180 0.0950 0.484(7) Uiso . . P 1 3 .
H612 H 1.6232 0.8446 0.6865 0.0955 0.484(7) Uiso . . P 1 3 .
H621 H 1.8888 0.8163 0.6907 0.1146 0.299(7) Uiso . . P 1 4 .
H622 H 1.8004 0.8709 0.7589 0.1150 0.299(7) Uiso . . P 1 4 .
H631 H 1.9932 0.9102 0.6515 0.1071 0.217(7) Uiso . . P 1 5 .
H632 H 1.8237 0.9048 0.6950 0.1071 0.217(7) Uiso . . P 1 5 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.30(5)
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
C1 . C2 . 1.386(3) yes
C1 . C6 . 1.392(3) yes
C1 . H11 . 0.927 no
C2 . C3 . 1.409(3) yes
C2 . C9 . 1.505(3) yes
C3 . C4 . 1.397(3) yes
C3 . O7 . 1.360(3) yes
C4 . C5 . 1.381(3) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.405(3) yes
C5 . O8 . 1.372(3) yes
C6 . C24 . 1.495(3) yes
O7 . C39 . 1.449(3) yes
O8 . C49 . 1.437(3) yes
C9 . O10 . 1.220(3) yes
C9 . N11 . 1.360(3) yes
N11 . N12 . 1.377(3) yes
N11 . H111 . 0.875 no
N12 . C13 . 1.281(3) yes
C13 . C14 . 1.465(3) yes
C13 . H131 . 0.929 no
C14 . C15 . 1.393(4) yes
C14 . C19 . 1.394(3) yes
C15 . C16 . 1.392(3) yes
C15 . H151 . 0.934 no
C16 . C17 . 1.379(4) yes
C16 . H161 . 0.933 no
C17 . C18 . 1.389(4) yes
C17 . C20 . 1.502(3) yes
C18 . C19 . 1.388(3) yes
C18 . H181 . 0.929 no
C19 . H191 . 0.933 no
C20 . F21 . 1.338(3) yes
C20 . F22 . 1.334(3) yes
C20 . F23 . 1.335(4) yes
C24 . O25 . 1.222(3) yes
C24 . N26 . 1.356(3) yes
N26 . N27 . 1.371(3) yes
N26 . H261 . 0.842 no
N27 . C28 . 1.273(3) yes
C28 . C29 . 1.455(3) yes
C28 . H281 . 0.935 no
C29 . C30 . 1.397(3) yes
C29 . C34 . 1.392(4) yes
C30 . C31 . 1.385(4) yes
C30 . H301 . 0.946 no
C31 . C32 . 1.379(4) yes
C31 . H311 . 0.954 no
C32 . C33 . 1.398(3) yes
C32 . C35 . 1.490(4) yes
C33 . C34 . 1.375(4) yes
C33 . H331 . 0.907 no
C34 . H341 . 0.940 no
C35 . F36 . 1.335(3) yes
C35 . F37 . 1.334(3) yes
C35 . F38 . 1.350(3) yes
C39 . C40 . 1.511(3) yes
C39 . H391 . 0.998 no
C39 . H392 . 0.986 no
C40 . C41 . 1.398(3) yes
C40 . C45 . 1.395(4) yes
C41 . C42 . 1.377(4) yes
C41 . H411 . 0.940 no
C42 . C43 . 1.387(4) yes
C42 . H421 . 0.941 no
C43 . C44 . 1.374(4) yes
C43 . H431 . 0.932 no
C44 . C45 . 1.376(4) yes
C44 . H441 . 0.954 no
C45 . N46 . 1.459(3) yes
N46 . O47 . 1.225(3) yes
N46 . O48 . 1.228(3) yes
C49 . C50 . 1.509(3) yes
C49 . H491 . 0.965 no
C49 . H492 . 0.973 no
C50 . C51 . 1.393(3) yes
C50 . C55 . 1.396(3) yes
C51 . C52 . 1.380(4) yes
C51 . H511 . 0.918 no
C52 . C53 . 1.369(4) yes
C52 . H521 . 0.926 no
C53 . C54 . 1.379(4) yes
C53 . H531 . 0.928 no
C54 . C55 . 1.385(4) yes
C54 . H541 . 0.937 no
C55 . N56 . 1.471(3) yes
N56 . O57 . 1.224(3) yes
N56 . O58 . 1.226(3) yes
O59 . H591 . 0.858 no
O59 . H592 . 0.855 no
O60 . H601 . 0.968 no
O60 . H602 . 0.859 no
O61 . H611 . 0.922 no
O61 . H612 . 0.935 no
O62 . H621 . 0.963 no
O62 . H622 . 1.004 no
O63 . H631 . 0.986 no
O63 . H632 . 0.923 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
C2 . C1 . C6 . 124.0(2) yes
C2 . C1 . H11 . 119.5 no
C6 . C1 . H11 . 116.5 no
C1 . C2 . C3 . 117.4(2) yes
C1 . C2 . C9 . 115.8(2) yes
C3 . C2 . C9 . 126.7(2) yes
C2 . C3 . C4 . 120.1(2) yes
C2 . C3 . O7 . 118.3(2) yes
C4 . C3 . O7 . 121.6(2) yes
C3 . C4 . C5 . 120.6(2) yes
C3 . C4 . H41 . 118.6 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . C6 . 120.9(2) yes
C4 . C5 . O8 . 121.5(2) yes
C6 . C5 . O8 . 117.6(2) yes
C5 . C6 . C1 . 117.0(2) yes
C5 . C6 . C24 . 126.5(2) yes
C1 . C6 . C24 . 116.5(2) yes
C3 . O7 . C39 . 118.66(18) yes
C5 . O8 . C49 . 120.73(19) yes
C2 . C9 . O10 . 121.1(2) yes
C2 . C9 . N11 . 116.4(2) yes
O10 . C9 . N11 . 122.5(2) yes
C9 . N11 . N12 . 119.7(2) yes
C9 . N11 . H111 . 118.9 no
N12 . N11 . H111 . 121.3 no
N11 . N12 . C13 . 114.7(2) yes
N12 . C13 . C14 . 121.1(2) yes
N12 . C13 . H131 . 118.7 no
C14 . C13 . H131 . 120.2 no
C13 . C14 . C15 . 118.7(2) yes
C13 . C14 . C19 . 122.1(2) yes
C15 . C14 . C19 . 119.2(2) yes
C14 . C15 . C16 . 120.6(2) yes
C14 . C15 . H151 . 118.3 no
C16 . C15 . H151 . 121.1 no
C15 . C16 . C17 . 119.5(3) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 121.3 no
C16 . C17 . C18 . 120.8(2) yes
C16 . C17 . C20 . 119.3(2) yes
C18 . C17 . C20 . 119.9(2) yes
C17 . C18 . C19 . 119.6(2) yes
C17 . C18 . H181 . 120.3 no
C19 . C18 . H181 . 120.1 no
C14 . C19 . C18 . 120.4(2) yes
C14 . C19 . H191 . 119.6 no
C18 . C19 . H191 . 120.1 no
C17 . C20 . F21 . 112.6(2) yes
C17 . C20 . F22 . 112.5(2) yes
F21 . C20 . F22 . 106.8(2) yes
C17 . C20 . F23 . 113.0(2) yes
F21 . C20 . F23 . 105.8(2) yes
F22 . C20 . F23 . 105.5(2) yes
C6 . C24 . O25 . 121.4(2) yes
C6 . C24 . N26 . 116.8(2) yes
O25 . C24 . N26 . 121.8(2) yes
C24 . N26 . N27 . 120.5(2) yes
C24 . N26 . H261 . 120.4 no
N27 . N26 . H261 . 119.0 no
N26 . N27 . C28 . 115.1(2) yes
N27 . C28 . C29 . 121.8(2) yes
N27 . C28 . H281 . 120.4 no
C29 . C28 . H281 . 117.7 no
C28 . C29 . C30 . 119.0(2) yes
C28 . C29 . C34 . 121.5(2) yes
C30 . C29 . C34 . 119.5(2) yes
C29 . C30 . C31 . 120.4(2) yes
C29 . C30 . H301 . 118.7 no
C31 . C30 . H301 . 121.0 no
C30 . C31 . C32 . 119.5(2) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 120.3 no
C31 . C32 . C33 . 120.5(2) yes
C31 . C32 . C35 . 118.9(2) yes
C33 . C32 . C35 . 120.5(2) yes
C32 . C33 . C34 . 119.8(2) yes
C32 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 120.4 no
C29 . C34 . C33 . 120.2(2) yes
C29 . C34 . H341 . 120.5 no
C33 . C34 . H341 . 119.2 no
C32 . C35 . F36 . 113.5(2) yes
C32 . C35 . F37 . 113.3(2) yes
F36 . C35 . F37 . 106.8(2) yes
C32 . C35 . F38 . 110.8(2) yes
F36 . C35 . F38 . 106.2(2) yes
F37 . C35 . F38 . 105.6(2) yes
O7 . C39 . C40 . 111.01(19) yes
O7 . C39 . H391 . 113.7 no
C40 . C39 . H391 . 111.1 no
O7 . C39 . H392 . 104.8 no
C40 . C39 . H392 . 108.6 no
H391 . C39 . H392 . 107.3 no
C39 . C40 . C41 . 119.2(2) yes
C39 . C40 . C45 . 125.1(2) yes
C41 . C40 . C45 . 115.7(2) yes
C40 . C41 . C42 . 121.4(3) yes
C40 . C41 . H411 . 118.9 no
C42 . C41 . H411 . 119.7 no
C41 . C42 . C43 . 121.1(2) yes
C41 . C42 . H421 . 118.0 no
C43 . C42 . H421 . 120.9 no
C42 . C43 . C44 . 119.0(3) yes
C42 . C43 . H431 . 120.7 no
C44 . C43 . H431 . 120.3 no
C43 . C44 . C45 . 119.3(3) yes
C43 . C44 . H441 . 121.5 no
C45 . C44 . H441 . 119.2 no
C40 . C45 . C44 . 123.6(2) yes
C40 . C45 . N46 . 119.9(2) yes
C44 . C45 . N46 . 116.5(2) yes
C45 . N46 . O47 . 118.5(2) yes
C45 . N46 . O48 . 118.4(2) yes
O47 . N46 . O48 . 123.1(2) yes
O8 . C49 . C50 . 111.55(18) yes
O8 . C49 . H491 . 105.8 no
C50 . C49 . H491 . 107.1 no
O8 . C49 . H492 . 111.0 no
C50 . C49 . H492 . 111.2 no
H491 . C49 . H492 . 110.0 no
C49 . C50 . C51 . 119.9(2) yes
C49 . C50 . C55 . 124.1(2) yes
C51 . C50 . C55 . 115.9(2) yes
C50 . C51 . C52 . 121.9(2) yes
C50 . C51 . H511 . 118.7 no
C52 . C51 . H511 . 119.5 no
C51 . C52 . C53 . 120.8(2) yes
C51 . C52 . H521 . 119.2 no
C53 . C52 . H521 . 120.1 no
C52 . C53 . C54 . 119.4(3) yes
C52 . C53 . H531 . 119.7 no
C54 . C53 . H531 . 120.9 no
C53 . C54 . C55 . 119.5(3) yes
C53 . C54 . H541 . 120.8 no
C55 . C54 . H541 . 119.7 no
C50 . C55 . C54 . 122.7(2) yes
C50 . C55 . N56 . 121.2(2) yes
C54 . C55 . N56 . 116.1(2) yes
C55 . N56 . O57 . 118.6(2) yes
C55 . N56 . O58 . 118.4(2) yes
O57 . N56 . O58 . 123.0(2) yes
H591 . O59 . H592 . 119.4 no
H601 . O60 . H602 . 118.4 no
H611 . O61 . H612 . 101.9 no
H621 . O62 . H622 . 122.6 no
H631 . O63 . H632 . 119.0 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
C13 . H131 . O61 2_766 169 0.93 2.41 3.332(4) yes
C39 . H391 . O10 2_666 141 1.00 2.50 3.338(4) yes
C39 . H392 . O61 2_766 140 0.99 2.35 3.170(4) yes
C39 . H392 . O63 2_766 172 0.99 2.38 3.358(4) yes
C41 . H411 . O25 2_766 148 0.94 2.39 3.232(4) yes
C51 . H511 . O10 2_766 124 0.92 2.58 3.188(4) yes
N26 . H261 . O8 . 136 0.84 1.94 2.612(4) yes
N11 . H111 . O7 . 135 0.87 1.96 2.653(4) yes
O59 . H591 . O47 1_665 157 0.86 2.03 2.841(4) yes
O59 . H592 . O25 . 151 0.85 2.07 2.846(4) yes
O59 . H592 . N27 . 135 0.85 2.52 3.180(4) yes
O60 . H592 . O25 . 139 1.12 2.07 3.004(4) yes
O60 . H592 . N27 . 129 1.12 2.52 3.346(4) yes
O61 . H612 . O59 . 179 0.94 1.79 2.726(4) yes
O61 . H612 . O60 . 174 0.94 1.06 1.995(4) yes
O60 . H612 . O62 . 138 1.06 1.80 2.688(4) yes
O60 . H612 . O63 . 152 1.06 2.02 2.994(4) yes
O63 . H632 . O60 . 124 0.92 2.38 2.994(4) yes



# looking for 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2371937'
loop_
_audit_author_name
_audit_author_address
'Hui Min Tay'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_1a                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Despite best efforts the crystal quality was poor and it was not possible to grow better or collect better data.  As a result, the data are noisy and there is a shortage at high angle.  Despite this, the data are fit for the purpose required and confirm the connectivity and conformation.
;
# Added during the CSD deposition process: Friday 19 July 2024 02:40 PM
# end Validation Reply Form

#==============================================================================
_audit_creation_date             2024-06-14
_audit_creation_method           'CRYSTALS_ver_build_c42b451 '

_oxford_structure_analysis_title 016hmt24
_chemical_name_systematic        .
_chemical_melting_point          'not measured'
_cell_length_a                   10.5597(4)
_cell_length_b                   10.1486(5)
_cell_length_c                   38.667(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.415(4)
_cell_angle_gamma                90
_cell_volume                     4140.1(3)

_refine_special_details          
;
  The crystals were very poor quality giving very weak data and very few
  reflections at high angle.  Despite mutiple attempts at recrystallisation
  these data were the best acheived, and although sub-optimal, are 
  sufficient to confirm the position of the chlorine and conformation of
  the anionophore.

  On refinement, the fluorine atoms of the -CF₃ groups were found to
  be prolate, thought to be caused by rotational disorder.  This was 
  fitted using a split-site model for both -CF₃ groups.

  Reflections were selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
;

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,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'
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'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C24 H16 Cl1 F6 N4 O4 
# Dc =      0.92 Fooo =   1164.00 Mu =     12.85 M =    573.86
# Found Formula = C40 H52 Cl1 F6 N5 O4 
# Dc =      1.31 FOOO =   1720.00 Mu =     14.43 M =    816.32

_chemical_formula_sum            'C40 H52 Cl F6 N5 O4'
_chemical_formula_moiety         'C24 H16 F6 N4 O4, C16 H36 N, Cl'
_chemical_compound_source        .
_chemical_formula_weight         816.32


_cell_measurement_reflns_used    9000
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      72.24
_cell_measurement_temperature    150

_exptl_crystal_description       lath
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.41

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1700
0 0 -1 0.0100
0 0 1 0.0100
2 0 -1 0.0600
-2 0 1 0.0400
1 1 0 0.1400

_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1720.000
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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, 2021) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_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      150
_diffrn_reflns_number            64452
_diffrn_reflns_av_unetI/netI     0.163
_reflns_number_total             5946
_diffrn_reflns_av_R_equivalents  0.123
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5946 
# Theoretical number of reflections is about 11893 


_diffrn_reflns_theta_min         4.297
_diffrn_reflns_theta_max         58.932
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        58.932
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              42

_oxford_diffrn_Wilson_B_factor   3.23
_oxford_diffrn_Wilson_scale      0.47

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

_refine_diff_density_min         -0.69
_refine_diff_density_max         0.71


# 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     456
_refine_ls_number_parameters     561
_refine_ls_number_reflns         5944
_refine_ls_R_factor_ref          0.1108
_refine_ls_wR_factor_ref         0.2351
_refine_ls_goodness_of_fit_ref   1.0307
_refine_ls_shift/su_max          0.0138349
_refine_ls_shift/su_mean         0.0002188


# Computed with I/sigma = -10 
_reflns_number_all               5944
_refine_ls_R_factor_all          0.1108
_refine_ls_wR_factor_all         0.2351

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4545
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_gt          0.2235


_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) + ( 0.05P)² +27.39P] 
 ,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
Cl1 Cl 0.54663(14) 0.38339(16) 0.26714(4) 0.0468 1.0000 Uani . . . . . .
C1 C 0.6086(5) 0.0488(6) 0.26721(15) 0.0363 1.0000 Uani . . . . . .
C2 C 0.6071(5) -0.0147(6) 0.29900(15) 0.0353 1.0000 Uani . . . . . .
C3 C 0.6070(5) -0.1540(7) 0.29911(16) 0.0426 1.0000 Uani . . . . . .
C4 C 0.6105(5) -0.2250(6) 0.26859(16) 0.0399 1.0000 Uani . . . . . .
C5 C 0.6148(5) -0.1586(6) 0.23735(16) 0.0377 1.0000 Uani . . . . . .
C6 C 0.6100(5) -0.0202(6) 0.23621(15) 0.0329 1.0000 Uani . . . . . .
O7 O 0.6030(4) -0.2222(5) 0.32889(12) 0.0530 1.0000 Uani . . . . . .
O8 O 0.6208(4) -0.2315(4) 0.20810(11) 0.0462 1.0000 Uani . . . . . .
C9 C 0.6034(5) 0.0562(7) 0.33212(16) 0.0421 1.0000 Uani . . . . . .
O10 O 0.5941(4) -0.0022(5) 0.36012(11) 0.0522 1.0000 Uani . . . . . .
N11 N 0.6137(4) 0.1905(5) 0.33132(12) 0.0403 1.0000 Uani . . . . . .
N12 N 0.6201(4) 0.2582(6) 0.36231(13) 0.0422 1.0000 Uani . . . . . .
C13 C 0.6410(5) 0.3831(7) 0.36033(16) 0.0440 1.0000 Uani . . . . . .
C14 C 0.6484(5) 0.4590(6) 0.39180(15) 0.0394 1.0000 Uani . . . . . .
C15 C 0.6230(6) 0.4111(7) 0.42394(16) 0.0481 1.0000 Uani . . . . . .
C16 C 0.6274(6) 0.4860(8) 0.45332(17) 0.0536 1.0000 Uani . . . . . .
C17 C 0.6559(5) 0.6215(5) 0.45047(12) 0.0516 1.0000 Uani D . . . . .
C18 C 0.6835(6) 0.6732(7) 0.41891(18) 0.0528 1.0000 Uani . . . . . .
C19 C 0.6796(6) 0.5940(7) 0.38981(17) 0.0534 1.0000 Uani . . . . . .
C20 C 0.6545(3) 0.7056(3) 0.48262(8) 0.0697 1.0000 Uani D . . . . .
F21 F 0.7234(7) 0.6538(6) 0.50846(13) 0.1080 0.832(8) Uani D . P 1 1 .
F22 F 0.5385(4) 0.7209(6) 0.49371(14) 0.0808 0.832(8) Uani D . P 1 1 .
F23 F 0.6999(7) 0.8249(5) 0.47732(14) 0.1025 0.832(8) Uani D . P 1 1 .
C24 C 0.6021(5) 0.0467(7) 0.20238(16) 0.0396 1.0000 Uani . . . . . .
O25 O 0.6078(4) -0.0179(4) 0.17474(10) 0.0428 1.0000 Uani . . . . . .
N26 N 0.5864(4) 0.1793(5) 0.20180(13) 0.0382 1.0000 Uani . . . . . .
N27 N 0.5769(4) 0.2408(6) 0.17004(12) 0.0417 1.0000 Uani . . . . . .
C28 C 0.5785(5) 0.3668(6) 0.17030(16) 0.0374 1.0000 Uani . . . . . .
C29 C 0.5736(5) 0.4375(6) 0.13712(15) 0.0378 1.0000 Uani . . . . . .
C30 C 0.5448(7) 0.3699(7) 0.10611(16) 0.0505 1.0000 Uani . . . . . .
C31 C 0.5520(7) 0.4370(6) 0.07487(17) 0.0530 1.0000 Uani . . . . . .
C32 C 0.5891(5) 0.5663(5) 0.07420(11) 0.0490 1.0000 Uani D . . . . .
C33 C 0.6158(5) 0.6325(7) 0.10489(17) 0.0455 1.0000 Uani . . . . . .
C34 C 0.6075(5) 0.5683(6) 0.13628(16) 0.0393 1.0000 Uani . . . . . .
C35 C 0.5915(3) 0.6373(3) 0.03990(8) 0.0643 1.0000 Uani D . . . . .
F36 F 0.4848(10) 0.7035(19) 0.0329(3) 0.0622 0.46(4) Uani D . P 2 1 .
F37 F 0.6853(14) 0.7235(17) 0.0392(2) 0.0869 0.46(4) Uani D . P 2 1 .
F38 F 0.606(2) 0.5545(6) 0.01373(15) 0.0702 0.46(4) Uani D . P 2 1 .
N40 N 0.2726(4) 0.8470(5) 0.13374(13) 0.0372 1.0000 Uani . . . . . .
C41 C 0.3305(5) 0.7613(6) 0.16252(16) 0.0413 1.0000 Uani . . . . . .
C42 C 0.2391(5) 0.6908(7) 0.18540(16) 0.0464 1.0000 Uani . . . . . .
C43 C 0.3132(6) 0.6048(8) 0.21123(18) 0.0602 1.0000 Uani . . . . . .
C44 C 0.2295(6) 0.5243(8) 0.23399(18) 0.0604 1.0000 Uani . . . . . .
C45 C 0.1775(5) 0.7683(7) 0.11121(17) 0.0442 1.0000 Uani . . . . . .
C46 C 0.2279(6) 0.6454(7) 0.09450(18) 0.0521 1.0000 Uani . . . . . .
C47 C 0.1219(7) 0.5763(8) 0.07390(19) 0.0644 1.0000 Uani . . . . . .
C48 C 0.1685(9) 0.4513(9) 0.0564(2) 0.0851 1.0000 Uani . . . . . .
C49 C 0.3814(5) 0.8943(7) 0.11249(16) 0.0417 1.0000 Uani . . . . . .
C50 C 0.3471(6) 0.9918(7) 0.08399(17) 0.0511 1.0000 Uani . . . . . .
C51 C 0.4631(7) 1.0261(7) 0.06377(19) 0.0600 1.0000 Uani . . . . . .
C52 C 0.4316(9) 1.1189(8) 0.0339(2) 0.0771 1.0000 Uani . . . . . .
C53 C 0.2016(6) 0.9624(6) 0.14895(17) 0.0437 1.0000 Uani . . . . . .
C54 C 0.2837(6) 1.0560(6) 0.17071(18) 0.0482 1.0000 Uani . . . . . .
C55 C 0.2119(7) 1.1829(8) 0.1796(2) 0.0680 1.0000 Uani . . . . . .
C56 C 0.1946(8) 1.2757(9) 0.1494(2) 0.0797 1.0000 Uani . . . . . .
F121 F 0.7705(6) 0.730(2) 0.4956(4) 0.0698 0.168(8) Uani D . P 1 2 .
F122 F 0.592(2) 0.6488(12) 0.5075(3) 0.0767 0.168(8) Uani D . P 1 2 .
F123 F 0.600(2) 0.8216(12) 0.47651(19) 0.0863 0.168(8) Uani D . P 1 2 .
F136 F 0.4754(5) 0.6594(19) 0.0264(3) 0.0710 0.54(4) Uani D . P 2 2 .
F137 F 0.6486(18) 0.7538(10) 0.04282(16) 0.0712 0.54(4) Uani D . P 2 2 .
F138 F 0.6526(18) 0.5691(10) 0.0166(2) 0.0931 0.54(4) Uani D . P 2 2 .
H11 H 0.6079 0.1408 0.2666 0.0436 1.0000 Uiso R . . . . .
H41 H 0.6107 -0.3172 0.2690 0.0480 1.0000 Uiso R . . . . .
H131 H 0.6516 0.4237 0.3391 0.0538 1.0000 Uiso R . . . . .
H151 H 0.6026 0.3212 0.4257 0.0589 1.0000 Uiso R . . . . .
H161 H 0.6136 0.4491 0.4749 0.0628 1.0000 Uiso R . . . . .
H181 H 0.7047 0.7624 0.4172 0.0631 1.0000 Uiso R . . . . .
H191 H 0.6982 0.6312 0.3687 0.0649 1.0000 Uiso R . . . . .
H281 H 0.5829 0.4122 0.1911 0.0456 1.0000 Uiso R . . . . .
H301 H 0.5210 0.2809 0.1064 0.0623 1.0000 Uiso R . . . . .
H311 H 0.5319 0.3938 0.0544 0.0622 1.0000 Uiso R . . . . .
H331 H 0.6396 0.7214 0.1045 0.0537 1.0000 Uiso R . . . . .
H341 H 0.6252 0.6126 0.1569 0.0479 1.0000 Uiso R . . . . .
H411 H 0.3836 0.8192 0.1773 0.0499 1.0000 Uiso R . . . . .
H412 H 0.3832 0.6944 0.1518 0.0500 1.0000 Uiso R . . . . .
H422 H 0.1875 0.7542 0.1975 0.0549 1.0000 Uiso R . . . . .
H421 H 0.1838 0.6347 0.1709 0.0549 1.0000 Uiso R . . . . .
H432 H 0.3675 0.6607 0.2259 0.0719 1.0000 Uiso R . . . . .
H431 H 0.3653 0.5446 0.1985 0.0720 1.0000 Uiso R . . . . .
H441 H 0.2804 0.4708 0.2498 0.0910 1.0000 Uiso R . . . . .
H443 H 0.1778 0.5832 0.2469 0.0910 1.0000 Uiso R . . . . .
H442 H 0.1756 0.4677 0.2196 0.0909 1.0000 Uiso R . . . . .
H451 H 0.1461 0.8277 0.0928 0.0532 1.0000 Uiso R . . . . .
H452 H 0.1081 0.7446 0.1257 0.0529 1.0000 Uiso R . . . . .
H462 H 0.2952 0.6684 0.0791 0.0621 1.0000 Uiso R . . . . .
H461 H 0.2616 0.5854 0.1122 0.0619 1.0000 Uiso R . . . . .
H471 H 0.0883 0.6353 0.0561 0.0770 1.0000 Uiso R . . . . .
H472 H 0.0548 0.5535 0.0893 0.0769 1.0000 Uiso R . . . . .
H482 H 0.0982 0.4081 0.0447 0.1270 1.0000 Uiso R . . . . .
H481 H 0.2306 0.4747 0.0399 0.1270 1.0000 Uiso R . . . . .
H483 H 0.2062 0.3933 0.0736 0.1269 1.0000 Uiso R . . . . .
H492 H 0.4435 0.9344 0.1284 0.0502 1.0000 Uiso R . . . . .
H491 H 0.4188 0.8178 0.1020 0.0500 1.0000 Uiso R . . . . .
H502 H 0.3129 1.0712 0.0938 0.0620 1.0000 Uiso R . . . . .
H501 H 0.2839 0.9531 0.0682 0.0620 1.0000 Uiso R . . . . .
H511 H 0.5265 1.0659 0.0795 0.0718 1.0000 Uiso R . . . . .
H512 H 0.4966 0.9450 0.0548 0.0721 1.0000 Uiso R . . . . .
H522 H 0.5064 1.1374 0.0214 0.1150 1.0000 Uiso R . . . . .
H521 H 0.3976 1.1999 0.0426 0.1150 1.0000 Uiso R . . . . .
H523 H 0.3690 1.0781 0.0185 0.1149 1.0000 Uiso R . . . . .
H532 H 0.1633 1.0127 0.1297 0.0531 1.0000 Uiso R . . . . .
H531 H 0.1352 0.9273 0.1630 0.0529 1.0000 Uiso R . . . . .
H541 H 0.3578 1.0796 0.1581 0.0579 1.0000 Uiso R . . . . .
H542 H 0.3103 1.0133 0.1923 0.0580 1.0000 Uiso R . . . . .
H552 H 0.2580 1.2285 0.1985 0.0820 1.0000 Uiso R . . . . .
H551 H 0.1285 1.1567 0.1870 0.0820 1.0000 Uiso R . . . . .
H563 H 0.1562 1.3561 0.1570 0.1191 1.0000 Uiso R . . . . .
H562 H 0.2755 1.2960 0.1403 0.1190 1.0000 Uiso R . . . . .
H561 H 0.1411 1.2371 0.1314 0.1189 1.0000 Uiso R . . . . .
H71 H 0.6020 -0.1684 0.3450 0.0799 1.0000 Uiso R . . . . .
H81 H 0.6276 -0.1779 0.1924 0.0691 1.0000 Uiso R . . . . .
H111 H 0.6150 0.2323 0.3118 0.0500 1.0000 Uiso R . . . . .
H261 H 0.5842 0.2230 0.2207 0.0454 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.478(12)
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
C1 . C2 . 1.388(8) yes
C1 . C6 . 1.389(8) yes
C1 . H11 . 0.934 no
C2 . C3 . 1.413(9) yes
C2 . C9 . 1.471(9) yes
C3 . C4 . 1.385(9) yes
C3 . O7 . 1.346(7) yes
C4 . C5 . 1.386(8) yes
C4 . H41 . 0.936 no
C5 . C6 . 1.406(8) yes
C5 . O8 . 1.355(7) yes
C6 . C24 . 1.473(8) yes
O7 . H71 . 0.828 no
O8 . H81 . 0.822 no
C9 . O10 . 1.242(7) yes
C9 . N11 . 1.368(8) yes
N11 . N12 . 1.381(7) yes
N11 . H111 . 0.866 no
N12 . C13 . 1.290(9) yes
C13 . C14 . 1.440(9) yes
C13 . H131 . 0.930 no
C14 . C15 . 1.372(9) yes
C14 . C19 . 1.412(9) yes
C15 . C16 . 1.366(9) yes
C15 . H151 . 0.940 no
C16 . C17 . 1.413(9) yes
C16 . H161 . 0.931 no
C17 . C18 . 1.371(8) yes
C17 . C20 . 1.509(4) yes
C18 . C19 . 1.382(9) yes
C18 . H181 . 0.935 no
C19 . H191 . 0.929 no
C20 . F21 . 1.320(4) yes
C20 . F22 . 1.324(4) yes
C20 . F23 . 1.322(4) yes
C20 . F121 . 1.326(6) yes
C20 . F122 . 1.324(6) yes
C20 . F123 . 1.326(6) yes
C24 . O25 . 1.258(7) yes
C24 . N26 . 1.355(8) yes
N26 . N27 . 1.378(7) yes
N26 . H261 . 0.855 no
N27 . C28 . 1.278(8) yes
C28 . C29 . 1.469(8) yes
C28 . H281 . 0.927 no
C29 . C30 . 1.404(9) yes
C29 . C34 . 1.375(8) yes
C30 . C31 . 1.391(9) yes
C30 . H301 . 0.938 no
C31 . C32 . 1.370(8) yes
C31 . H311 . 0.922 no
C32 . C33 . 1.382(8) yes
C32 . C35 . 1.510(4) yes
C33 . C34 . 1.383(9) yes
C33 . H331 . 0.938 no
C34 . H341 . 0.928 no
C35 . F36 . 1.330(5) yes
C35 . F37 . 1.323(5) yes
C35 . F38 . 1.329(5) yes
C35 . F136 . 1.330(5) yes
C35 . F137 . 1.330(5) yes
C35 . F138 . 1.324(5) yes
N40 . C41 . 1.520(7) yes
N40 . C45 . 1.527(8) yes
N40 . C49 . 1.518(7) yes
N40 . C53 . 1.522(7) yes
C41 . C42 . 1.517(8) yes
C41 . H411 . 0.978 no
C41 . H412 . 0.981 no
C42 . C43 . 1.518(9) yes
C42 . H422 . 0.975 no
C42 . H421 . 0.974 no
C43 . C44 . 1.513(9) yes
C43 . H432 . 0.972 no
C43 . H431 . 0.971 no
C44 . H441 . 0.965 no
C44 . H443 . 0.964 no
C44 . H442 . 0.967 no
C45 . C46 . 1.512(9) yes
C45 . H451 . 0.979 no
C45 . H452 . 0.971 no
C46 . C47 . 1.518(9) yes
C46 . H462 . 0.974 no
C46 . H461 . 0.972 no
C47 . C48 . 1.528(11) yes
C47 . H471 . 0.969 no
C47 . H472 . 0.972 no
C48 . H482 . 0.961 no
C48 . H481 . 0.964 no
C48 . H483 . 0.960 no
C49 . C50 . 1.514(9) yes
C49 . H492 . 0.969 no
C49 . H491 . 0.968 no
C50 . C51 . 1.521(9) yes
C50 . H502 . 0.967 no
C50 . H501 . 0.969 no
C51 . C52 . 1.516(10) yes
C51 . H511 . 0.973 no
C51 . H512 . 0.966 no
C52 . H522 . 0.963 no
C52 . H521 . 0.964 no
C52 . H523 . 0.965 no
C53 . C54 . 1.517(9) yes
C53 . H532 . 0.975 no
C53 . H531 . 0.971 no
C54 . C55 . 1.540(9) yes
C54 . H541 . 0.970 no
C54 . H542 . 0.973 no
C55 . C56 . 1.502(11) yes
C55 . H552 . 0.978 no
C55 . H551 . 0.976 no
C56 . H563 . 0.963 no
C56 . H562 . 0.962 no
C56 . H561 . 0.962 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
C2 . C1 . C6 . 122.1(6) yes
C2 . C1 . H11 . 119.1 no
C6 . C1 . H11 . 118.9 no
C1 . C2 . C3 . 117.8(6) yes
C1 . C2 . C9 . 123.1(6) yes
C3 . C2 . C9 . 119.1(6) yes
C2 . C3 . C4 . 121.2(6) yes
C2 . C3 . O7 . 121.1(6) yes
C4 . C3 . O7 . 117.7(6) yes
C3 . C4 . C5 . 119.5(6) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . C6 . 120.7(6) yes
C4 . C5 . O8 . 117.8(6) yes
C6 . C5 . O8 . 121.5(6) yes
C5 . C6 . C1 . 118.6(6) yes
C5 . C6 . C24 . 119.3(6) yes
C1 . C6 . C24 . 122.1(6) yes
C3 . O7 . H71 . 107.8 no
C5 . O8 . H81 . 105.4 no
C2 . C9 . O10 . 122.2(6) yes
C2 . C9 . N11 . 117.5(6) yes
O10 . C9 . N11 . 120.3(6) yes
C9 . N11 . N12 . 118.5(5) yes
C9 . N11 . H111 . 120.8 no
N12 . N11 . H111 . 120.7 no
N11 . N12 . C13 . 116.1(5) yes
N12 . C13 . C14 . 118.6(6) yes
N12 . C13 . H131 . 121.0 no
C14 . C13 . H131 . 120.3 no
C13 . C14 . C15 . 124.8(6) yes
C13 . C14 . C19 . 118.5(6) yes
C15 . C14 . C19 . 116.6(6) yes
C14 . C15 . C16 . 123.7(7) yes
C14 . C15 . H151 . 117.6 no
C16 . C15 . H151 . 118.7 no
C15 . C16 . C17 . 118.5(6) yes
C15 . C16 . H161 . 121.3 no
C17 . C16 . H161 . 120.2 no
C16 . C17 . C18 . 119.7(5) yes
C16 . C17 . C20 . 118.5(4) yes
C18 . C17 . C20 . 121.8(4) yes
C17 . C18 . C19 . 120.1(6) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 120.3 no
C14 . C19 . C18 . 121.3(6) yes
C14 . C19 . H191 . 120.1 no
C18 . C19 . H191 . 118.6 no
C17 . C20 . F21 . 111.98(5) yes
C17 . C20 . F22 . 111.97(5) yes
F21 . C20 . F22 . 106.84(5) yes
C17 . C20 . F23 . 112.00(5) yes
F21 . C20 . F23 . 106.88(5) yes
F22 . C20 . F23 . 106.82(5) yes
C17 . C20 . F121 . 111.96(5) yes
C17 . C20 . F122 . 111.99(5) yes
F121 . C20 . F122 . 106.85(5) yes
C17 . C20 . F123 . 111.98(5) yes
F121 . C20 . F123 . 106.84(5) yes
F122 . C20 . F123 . 106.86(5) yes
C6 . C24 . O25 . 120.7(6) yes
C6 . C24 . N26 . 118.4(5) yes
O25 . C24 . N26 . 120.9(6) yes
C24 . N26 . N27 . 118.0(5) yes
C24 . N26 . H261 . 120.6 no
N27 . N26 . H261 . 121.4 no
N26 . N27 . C28 . 116.5(5) yes
N27 . C28 . C29 . 118.8(6) yes
N27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 120.9 no
C28 . C29 . C30 . 120.4(6) yes
C28 . C29 . C34 . 119.5(6) yes
C30 . C29 . C34 . 119.9(6) yes
C29 . C30 . C31 . 119.0(6) yes
C29 . C30 . H301 . 120.5 no
C31 . C30 . H301 . 120.5 no
C30 . C31 . C32 . 120.8(6) yes
C30 . C31 . H311 . 119.6 no
C32 . C31 . H311 . 119.6 no
C31 . C32 . C33 . 119.8(5) yes
C31 . C32 . C35 . 119.3(4) yes
C33 . C32 . C35 . 120.8(4) yes
C32 . C33 . C34 . 120.4(6) yes
C32 . C33 . H331 . 119.8 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C29 . 120.1(6) yes
C33 . C34 . H341 . 120.6 no
C29 . C34 . H341 . 119.3 no
C32 . C35 . F36 . 111.98(5) yes
C32 . C35 . F37 . 111.98(5) yes
F36 . C35 . F37 . 106.86(5) yes
C32 . C35 . F38 . 111.97(5) yes
F36 . C35 . F38 . 106.84(5) yes
F37 . C35 . F38 . 106.86(5) yes
C32 . C35 . F136 . 111.98(5) yes
C32 . C35 . F137 . 111.97(5) yes
F136 . C35 . F137 . 106.84(5) yes
C32 . C35 . F138 . 111.98(5) yes
F136 . C35 . F138 . 106.86(5) yes
F137 . C35 . F138 . 106.85(5) yes
C41 . N40 . C45 . 110.7(5) yes
C41 . N40 . C49 . 106.7(4) yes
C45 . N40 . C49 . 110.6(5) yes
C41 . N40 . C53 . 110.3(5) yes
C45 . N40 . C53 . 107.4(4) yes
C49 . N40 . C53 . 111.3(5) yes
N40 . C41 . C42 . 116.8(5) yes
N40 . C41 . H411 . 106.6 no
C42 . C41 . H411 . 107.8 no
N40 . C41 . H412 . 107.7 no
C42 . C41 . H412 . 107.8 no
H411 . C41 . H412 . 110.0 no
C41 . C42 . C43 . 109.4(5) yes
C41 . C42 . H422 . 110.5 no
C43 . C42 . H422 . 110.2 no
C41 . C42 . H421 . 108.8 no
C43 . C42 . H421 . 108.7 no
H422 . C42 . H421 . 109.1 no
C42 . C43 . C44 . 113.3(5) yes
C42 . C43 . H432 . 108.9 no
C44 . C43 . H432 . 108.7 no
C42 . C43 . H431 . 108.4 no
C44 . C43 . H431 . 108.2 no
H432 . C43 . H431 . 109.2 no
C43 . C44 . H441 . 110.5 no
C43 . C44 . H443 . 108.9 no
H441 . C44 . H443 . 109.4 no
C43 . C44 . H442 . 109.3 no
H441 . C44 . H442 . 109.3 no
H443 . C44 . H442 . 109.5 no
N40 . C45 . C46 . 116.1(5) yes
N40 . C45 . H451 . 106.7 no
C46 . C45 . H451 . 108.2 no
N40 . C45 . H452 . 107.2 no
C46 . C45 . H452 . 109.2 no
H451 . C45 . H452 . 109.3 no
C45 . C46 . C47 . 109.9(6) yes
C45 . C46 . H462 . 110.0 no
C47 . C46 . H462 . 109.3 no
C45 . C46 . H461 . 109.9 no
C47 . C46 . H461 . 108.7 no
H462 . C46 . H461 . 109.0 no
C46 . C47 . C48 . 111.8(7) yes
C46 . C47 . H471 . 109.1 no
C48 . C47 . H471 . 108.3 no
C46 . C47 . H472 . 109.2 no
C48 . C47 . H472 . 109.2 no
H471 . C47 . H472 . 109.2 no
C47 . C48 . H482 . 109.3 no
C47 . C48 . H481 . 109.3 no
H482 . C48 . H481 . 109.4 no
C47 . C48 . H483 . 109.6 no
H482 . C48 . H483 . 109.6 no
H481 . C48 . H483 . 109.5 no
N40 . C49 . C50 . 115.9(5) yes
N40 . C49 . H492 . 107.2 no
C50 . C49 . H492 . 108.8 no
N40 . C49 . H491 . 107.8 no
C50 . C49 . H491 . 107.9 no
H492 . C49 . H491 . 109.0 no
C49 . C50 . C51 . 110.5(6) yes
C49 . C50 . H502 . 109.9 no
C51 . C50 . H502 . 109.4 no
C49 . C50 . H501 . 109.4 no
C51 . C50 . H501 . 108.4 no
H502 . C50 . H501 . 109.1 no
C50 . C51 . C52 . 112.2(7) yes
C50 . C51 . H511 . 108.8 no
C52 . C51 . H511 . 110.0 no
C50 . C51 . H512 . 107.7 no
C52 . C51 . H512 . 109.1 no
H511 . C51 . H512 . 109.0 no
C51 . C52 . H522 . 110.3 no
C51 . C52 . H521 . 109.7 no
H522 . C52 . H521 . 109.6 no
C51 . C52 . H523 . 109.1 no
H522 . C52 . H523 . 109.1 no
H521 . C52 . H523 . 109.0 no
N40 . C53 . C54 . 114.6(5) yes
N40 . C53 . H532 . 107.7 no
C54 . C53 . H532 . 107.7 no
N40 . C53 . H531 . 108.2 no
C54 . C53 . H531 . 109.2 no
H532 . C53 . H531 . 109.3 no
C53 . C54 . C55 . 111.8(6) yes
C53 . C54 . H541 . 109.2 no
C55 . C54 . H541 . 108.7 no
C53 . C54 . H542 . 109.6 no
C55 . C54 . H542 . 108.0 no
H541 . C54 . H542 . 109.4 no
C54 . C55 . C56 . 113.4(7) yes
C54 . C55 . H552 . 109.1 no
C56 . C55 . H552 . 108.9 no
C54 . C55 . H551 . 107.3 no
C56 . C55 . H551 . 108.6 no
H552 . C55 . H551 . 109.5 no
C55 . C56 . H563 . 109.6 no
C55 . C56 . H562 . 109.8 no
H563 . C56 . H562 . 108.8 no
C55 . C56 . H561 . 110.8 no
H563 . C56 . H561 . 108.9 no
H562 . C56 . H561 . 109.0 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
C19 . H191 . O7 1_565 138 0.93 2.34 3.086(9) yes
C34 . H341 . O8 1_565 165 0.93 2.54 3.439(9) yes
C45 . H452 . N12 4_555 149 0.97 2.48 3.347(9) yes
C49 . H492 . O25 1_565 166 0.97 2.49 3.438(9) yes
O7 . H71 . O10 . 150 0.83 1.79 2.542(9) yes
O8 . H81 . C24 . 121 0.82 2.33 2.839(9) yes
O8 . H81 . O25 . 152 0.82 1.77 2.523(9) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 5 2 x .
2 5 0 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 


#==============================================================================
# Start Validation Reply Form
#==============================================================================

_vrf_PLAT008_1-Cl                
;
PROBLEM: No _iucr_refine_reflections_details   in the CIF     Please Do !
RESPONSE: This card is present in the data block, but is not recognised
by some of the online checking facilities.
;
_vrf_PLAT097_1-Cl                
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.22 eA-3
RESPONSE: This residual electron density is in the disordered solvent 
region and is present due to inadequacies of the model.
;
_vrf_PLAT995_1-Cl                
;
PROBLEM: Can not Recreate .fcf from Embedded  .res & .hkl          ! Check
RESPONSE: The data are included in CRYSTALS format.  The .fcf file has been 
uploaded separately.
;
_vrf_PLAT008_1a                  
;
PROBLEM: No _iucr_refine_reflections_details   in the CIF     Please Do !
RESPONSE: This card is present in the data block, but is not recognised
by some of the online checking facilities.
;
_vrf_PLAT023_1a                  
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.56 Ang-1
RESPONSE: The crystal quality is poor leading to poor resolution data.
However, only the the conformation and and connectivity ae required for
the purposes of these studies.
;
_vrf_PLAT934_1a                  
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check
RESPONSE: The data are generally noisy due to the fact they are poor
quality and weak.  As such it was felt that it was better not to exclude 
these outliers as they were not significantly worse than other reflections.
In spite of the fact the data are sub-optimal, the conclusions drawn from
the results are fit for the purpose required.
;
_vrf_PLAT995_1a                  
;
PROBLEM: Can not Recreate .fcf from Embedded  .res & .hkl          ! Check
RESPONSE: The data are included in CRYSTALS format.  The .fcf file has been 
uploaded separately.
;
#==============================================================================
# End Validation Reply Form
#==============================================================================
