# Supplementary Information (SI) for Journal of Materials Chemistry B.
# 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_2024jrh0049_auto_res
_database_code_depnum_ccdc_archive 'CCDC 2387938'
loop_
_audit_author_name
_audit_author_address
'Jennifer Hiscock'
;University of Kent
United Kingdom
;
_audit_update_record             
;
2024-09-30 deposited with the CCDC.	2025-06-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H8 F3 N2 O4, C16 H36 N'
_chemical_formula_sum            'C29 H44 F3 N3 O4'
_chemical_formula_weight         555.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         c20h20n2o2s
_chemical_oxdiff_usercomment     'KIRA 74 AND 75 1:1 100 k KIRA'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7142(4)
_cell_length_b                   10.4256(4)
_cell_length_c                   16.5504(7)
_cell_angle_alpha                82.895(3)
_cell_angle_beta                 85.060(3)
_cell_angle_gamma                89.453(3)
_cell_volume                     1486.53(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4662
_cell_measurement_temperature    99.9(8)
_cell_measurement_theta_max      71.5520
_cell_measurement_theta_min      4.2240
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -5 -2 0.0957
-2 5 2 0.0957
-5 -2 -5 0.0568
5 2 5 0.0568
-1 -1 5 0.0072
1 1 -5 0.0072

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9983 -4.9982 -2.0061 -0.0148 -0.0026 -0.8315
-1.9983 4.9982 2.0061 0.0148 0.0026 0.8315
-5.0037 -1.9988 -5.0072 -0.2282 -0.9676 0.0719
5.0037 1.9988 5.0072 0.2282 0.9676 -0.0719
-0.9972 -1.0019 4.9996 0.5350 -0.1429 0.0125
0.9972 1.0019 -4.9996 -0.5350 0.1429 -0.0125

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         4.273
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -54.00   1.00    3.54    --  -41.91 125.00-180.00   30
  2  ω   -109.00 -18.00   1.00    3.54    --  -41.91 -57.00 -30.00   91
  3  ω    -66.00  30.00   1.00    3.54    --  -41.91  57.00 120.00   96
  4  ω    -64.00  32.00   1.00    3.54    --  -41.91  38.00 -90.00   96
  5  ω    127.00 178.00   1.00   14.17    --  103.72  77.00   0.00   51
  6  ω    104.00 166.00   1.00   14.17    --  103.72  77.00 -90.00   62
  7  ω     75.00 178.00   1.00   14.17    --  103.72  30.00  60.00  103
  8  ω     57.00 125.00   1.00   14.17    --  103.72 -61.00 -30.00   68
  9  ω     54.00 105.00   1.00   14.17    --  103.72 -94.00-120.00   51
 10  ω     39.00 113.00   1.00   14.17    --  103.72-125.00-150.00   74
 11  ω     34.00  67.00   1.00   14.17    --  103.72 -61.00-180.00   33
 12  ω     81.00 106.00   1.00   14.17    --  103.72 -94.00  60.00   25
 13  ω     30.00  57.00   1.00   14.17    --  103.72 -94.00 -60.00   27
 14  ω     66.00 102.00   1.00   14.17    --  103.72 -94.00 -60.00   36
 15  ω     43.00  70.00   1.00   14.17    --  103.72 -94.00  60.00   27
 16  ω    101.00 177.00   1.00   14.17    --  103.72  45.00 -30.00   76
 17  ω     39.00 125.00   1.00   14.17    --  103.72 -45.00-120.00   86
 18  ω     88.00 113.00   1.00   14.17    --  103.72-125.00  60.00   25
 19  ω     21.00  80.00   1.00   14.17    --  103.72 -94.00 120.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0285149000
_diffrn_orient_matrix_UB_12      -0.0454569000
_diffrn_orient_matrix_UB_13      0.0922088000
_diffrn_orient_matrix_UB_21      0.1563479000
_diffrn_orient_matrix_UB_22      0.0573659000
_diffrn_orient_matrix_UB_23      0.0141068000
_diffrn_orient_matrix_UB_31      -0.0789289000
_diffrn_orient_matrix_UB_32      0.1296805000
_diffrn_orient_matrix_UB_33      0.0127493000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4165
_reflns_number_total             5247
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+0.4299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C29(H29A,H29B), C16(H16A,H16B), C17(H17A,H17B), C28(H28A,
 H28B), C2(H2A,H2B), C25(H25A,H25B), C20(H20A,H20B), C27(H27A,H27B), C15(H15A,
 H15B), C24(H24A,H24B), C19(H19A,H19B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C13(H13), C12(H12), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.11482(17) 0.63833(13) 1.06908(8) 0.0453(4) Uani 1 1 d . . . . .
O2 O 0.57887(15) 0.99432(12) 0.40068(9) 0.0267(3) Uani 1 1 d . . . . .
F2 F 0.0443(2) 0.83654(14) 1.04660(9) 0.0526(4) Uani 1 1 d . . . . .
O1 O 0.77326(17) 0.90206(14) 0.33127(9) 0.0350(4) Uani 1 1 d . . . . .
O4 O 0.45730(17) 0.44852(13) 0.72148(10) 0.0345(4) Uani 1 1 d . . . . .
O3 O 0.65047(17) 0.48763(13) 0.54526(9) 0.0329(3) Uani 1 1 d . . . . .
F3 F -0.08933(17) 0.68454(18) 1.00960(9) 0.0572(4) Uani 1 1 d . . . . .
N2 N 0.37555(18) 0.77115(15) 0.69803(10) 0.0236(3) Uani 1 1 d . . . . .
H2 H 0.3753 0.8498 0.6717 0.028 Uiso 1 1 calc R U . . .
N3 N 0.77861(17) 0.15092(14) 0.72001(10) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.55693(18) 0.79347(15) 0.52104(11) 0.0251(4) Uani 1 1 d . . . . .
H1 H 0.5203 0.8704 0.5286 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5292(2) 0.69576(17) 0.57876(12) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.6696(2) 0.90180(18) 0.38729(12) 0.0235(4) Uani 1 1 d . . . . .
C7 C 0.3002(2) 0.75593(18) 0.77650(12) 0.0247(4) Uani 1 1 d . . . . .
C21 C 0.8942(2) 0.25102(18) 0.73615(12) 0.0238(4) Uani 1 1 d . . . . .
H21A H 0.9110 0.2386 0.7950 0.029 Uiso 1 1 calc R U . . .
H21B H 0.9937 0.2358 0.7052 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8450(2) 0.02082(17) 0.75179(12) 0.0239(4) Uani 1 1 d . . . . .
H29A H 0.9392 0.0056 0.7164 0.029 Uiso 1 1 calc R U . . .
H29B H 0.8766 0.0265 0.8073 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5730(2) 0.55743(18) 0.58632(13) 0.0262(4) Uani 1 1 d . . . . .
C16 C 0.9023(2) 0.17178(18) 0.57182(12) 0.0259(4) Uani 1 1 d . . . . .
H16A H 0.9724 0.0992 0.5869 0.031 Uiso 1 1 calc R U . . .
H16B H 0.9556 0.2535 0.5769 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7559(2) 0.15934(18) 0.62925(13) 0.0255(4) Uani 1 1 d . . . . .
H17A H 0.7000 0.0810 0.6199 0.031 Uiso 1 1 calc R U . . .
H17B H 0.6894 0.2347 0.6146 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4489(2) 0.68068(17) 0.65718(12) 0.0233(4) Uani 1 1 d . . . . .
C13 C 0.2495(2) 0.86728(19) 0.80978(13) 0.0272(4) Uani 1 1 d . . . . .
H13 H 0.2675 0.9497 0.7791 0.033 Uiso 1 1 calc R U . . .
C28 C 0.7408(2) -0.09644(18) 0.75634(13) 0.0260(4) Uani 1 1 d . . . . .
H28A H 0.7305 -0.1189 0.7007 0.031 Uiso 1 1 calc R U . . .
H28B H 0.6371 -0.0767 0.7810 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1734(2) 0.8582(2) 0.88705(13) 0.0296(4) Uani 1 1 d . . . . .
H12 H 0.1393 0.9345 0.9092 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6474(2) 0.77623(18) 0.44491(13) 0.0265(4) Uani 1 1 d . . . . .
H2A H 0.5952 0.7124 0.4170 0.032 Uiso 1 1 calc R U . . .
H2B H 0.7496 0.7408 0.4576 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4845(2) 0.54045(18) 0.66929(13) 0.0268(4) Uani 1 1 d . . . . .
C10 C 0.1464(2) 0.7383(2) 0.93249(13) 0.0303(4) Uani 1 1 d . . . . .
C25 C 0.6201(2) 0.17273(18) 0.76255(13) 0.0281(4) Uani 1 1 d . . . . .
H25A H 0.5822 0.2586 0.7404 0.034 Uiso 1 1 calc R U . . .
H25B H 0.5484 0.1070 0.7490 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2739(2) 0.63520(19) 0.82254(14) 0.0306(4) Uani 1 1 d . . . . .
H8 H 0.3082 0.5587 0.8008 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8457(2) 0.39003(18) 0.71291(14) 0.0278(4) Uani 1 1 d . . . . .
H20A H 0.7600 0.4124 0.7520 0.033 Uiso 1 1 calc R U . . .
H20B H 0.8080 0.3992 0.6577 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1976(2) 0.6275(2) 0.89987(14) 0.0334(5) Uani 1 1 d . . . . .
H9 H 0.1801 0.5453 0.9310 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7057(2) -0.32832(19) 0.82275(14) 0.0312(4) Uani 1 1 d . . . . .
H26A H 0.6890 -0.3579 0.7702 0.047 Uiso 1 1 calc R U . . .
H26B H 0.6066 -0.3056 0.8500 0.047 Uiso 1 1 calc R U . . .
H26C H 0.7542 -0.3976 0.8574 0.047 Uiso 1 1 calc R U . . .
C27 C 0.8104(2) -0.21030(18) 0.80832(13) 0.0265(4) Uani 1 1 d . . . . .
H27A H 0.9101 -0.2338 0.7807 0.032 Uiso 1 1 calc R U . . .
H27B H 0.8308 -0.1834 0.8617 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8636(3) 0.1707(2) 0.48390(13) 0.0328(5) Uani 1 1 d . . . . .
H15A H 0.8138 0.0874 0.4788 0.039 Uiso 1 1 calc R U . . .
H15B H 0.7892 0.2407 0.4702 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0557(3) 0.7255(2) 1.01334(14) 0.0372(5) Uani 1 1 d . . . . .
C24 C 0.6157(2) 0.1662(2) 0.85402(15) 0.0364(5) Uani 1 1 d . . . . .
H24A H 0.6823 0.2349 0.8684 0.044 Uiso 1 1 calc R U . . .
H24B H 0.6564 0.0817 0.8769 0.044 Uiso 1 1 calc R U . . .
C19 C 0.9798(2) 0.48325(19) 0.71342(14) 0.0309(5) Uani 1 1 d . . . . .
H19A H 0.9392 0.5725 0.7113 0.037 Uiso 1 1 calc R U . . .
H19B H 1.0284 0.4631 0.7654 0.037 Uiso 1 1 calc R U . . .
C18 C 1.1015(2) 0.4772(2) 0.64285(16) 0.0357(5) Uani 1 1 d . . . . .
H18A H 1.0523 0.4861 0.5914 0.053 Uiso 1 1 calc R U . . .
H18B H 1.1551 0.3940 0.6498 0.053 Uiso 1 1 calc R U . . .
H18C H 1.1757 0.5476 0.6418 0.053 Uiso 1 1 calc R U . . .
C14 C 1.0055(3) 0.1888(2) 0.42356(14) 0.0382(5) Uani 1 1 d . . . . .
H14A H 0.9757 0.1854 0.3681 0.057 Uiso 1 1 calc R U . . .
H14B H 1.0796 0.1198 0.4370 0.057 Uiso 1 1 calc R U . . .
H14C H 1.0526 0.2728 0.4267 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4516(3) 0.1832(3) 0.89136(17) 0.0457(6) Uani 1 1 d . . . . .
H23A H 0.4068 0.2628 0.8638 0.055 Uiso 1 1 calc R U . . .
H23B H 0.3879 0.1090 0.8823 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4477(4) 0.1921(4) 0.98187(19) 0.0661(9) Uani 1 1 d . . . . .
H22A H 0.4969 0.2728 0.9906 0.099 Uiso 1 1 calc R U . . .
H22B H 0.5031 0.1185 1.0084 0.099 Uiso 1 1 calc R U . . .
H22C H 0.3405 0.1908 1.0054 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C11 1.344(3) . ?
O2 C1 1.270(2) . ?
F2 C11 1.341(3) . ?
O1 C1 1.237(2) . ?
O4 C5 1.219(3) . ?
O3 C4 1.217(3) . ?
F3 C11 1.347(3) . ?
N2 H2 0.8800 . ?
N2 C7 1.395(3) . ?
N2 C6 1.352(3) . ?
N3 C21 1.520(2) . ?
N3 C29 1.520(2) . ?
N3 C17 1.524(3) . ?
N3 C25 1.523(2) . ?
N1 H1 0.8800 . ?
N1 C3 1.316(3) . ?
N1 C2 1.457(3) . ?
C3 C4 1.481(3) . ?
C3 C6 1.412(3) . ?
C1 C2 1.525(3) . ?
C7 C13 1.397(3) . ?
C7 C8 1.399(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.518(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.520(3) . ?
C4 C5 1.507(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.520(3) . ?
C16 C15 1.523(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C6 C5 1.484(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.530(3) . ?
C12 H12 0.9500 . ?
C12 C10 1.388(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 C9 1.389(3) . ?
C10 C11 1.486(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.504(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.529(3) . ?
C9 H9 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.521(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.519(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.525(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.515(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.510(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N2 H2 115.8 . . ?
C6 N2 H2 115.8 . . ?
C6 N2 C7 128.40(16) . . ?
C21 N3 C29 105.51(14) . . ?
C21 N3 C17 111.15(14) . . ?
C21 N3 C25 111.52(14) . . ?
C29 N3 C17 111.43(14) . . ?
C29 N3 C25 111.48(14) . . ?
C25 N3 C17 105.86(14) . . ?
C3 N1 H1 119.5 . . ?
C3 N1 C2 121.06(15) . . ?
C2 N1 H1 119.5 . . ?
N1 C3 C4 133.36(18) . . ?
N1 C3 C6 134.78(17) . . ?
C6 C3 C4 91.85(15) . . ?
O2 C1 C2 117.06(17) . . ?
O1 C1 O2 126.70(18) . . ?
O1 C1 C2 116.23(16) . . ?
N2 C7 C13 117.81(17) . . ?
N2 C7 C8 122.99(18) . . ?
C13 C7 C8 119.20(19) . . ?
N3 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C20 C21 N3 114.27(15) . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
N3 C29 H29A 108.1 . . ?
N3 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C28 C29 N3 116.99(15) . . ?
C28 C29 H29A 108.1 . . ?
C28 C29 H29B 108.1 . . ?
O3 C4 C3 136.4(2) . . ?
O3 C4 C5 135.33(18) . . ?
C3 C4 C5 88.26(15) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C17 C16 C15 110.14(16) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
N3 C17 H17A 108.4 . . ?
N3 C17 H17B 108.4 . . ?
C16 C17 N3 115.71(15) . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
N2 C6 C3 128.85(17) . . ?
N2 C6 C5 139.34(19) . . ?
C3 C6 C5 91.80(15) . . ?
C7 C13 H13 119.8 . . ?
C12 C13 C7 120.44(18) . . ?
C12 C13 H13 119.8 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C29 C28 C27 109.21(16) . . ?
H28A C28 H28B 108.3 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C10 120.32(19) . . ?
C10 C12 H12 119.8 . . ?
N1 C2 C1 112.77(15) . . ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O4 C5 C4 134.13(18) . . ?
O4 C5 C6 137.8(2) . . ?
C6 C5 C4 88.06(15) . . ?
C12 C10 C9 119.4(2) . . ?
C12 C10 C11 121.3(2) . . ?
C9 C10 C11 119.2(2) . . ?
N3 C25 H25A 108.6 . . ?
N3 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C24 C25 N3 114.75(17) . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.80(19) . . ?
C9 C8 H8 120.1 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C21 C20 C19 111.20(16) . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.83(19) . . ?
C8 C9 H9 119.6 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 C28 112.64(16) . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C14 C15 C16 112.24(18) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
F1 C11 F3 104.60(18) . . ?
F1 C11 C10 113.16(18) . . ?
F2 C11 F1 106.17(18) . . ?
F2 C11 F3 106.53(19) . . ?
F2 C11 C10 113.20(19) . . ?
F3 C11 C10 112.52(19) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 C23 110.9(2) . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C18 C19 C20 113.40(18) . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C22 C23 C24 111.5(2) . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 N1 -17.7(2) . . . . ?
O1 C1 C2 N1 163.39(17) . . . . ?
O3 C4 C5 O4 -3.2(4) . . . . ?
O3 C4 C5 C6 176.9(2) . . . . ?
N2 C7 C13 C12 179.62(18) . . . . ?
N2 C7 C8 C9 -179.68(18) . . . . ?
N2 C6 C5 O4 2.6(4) . . . . ?
N2 C6 C5 C4 -177.5(2) . . . . ?
N3 C21 C20 C19 -167.83(17) . . . . ?
N3 C29 C28 C27 -166.13(16) . . . . ?
N3 C25 C24 C23 -177.48(17) . . . . ?
N1 C3 C4 O3 2.7(4) . . . . ?
N1 C3 C4 C5 -179.4(2) . . . . ?
N1 C3 C6 N2 -1.7(4) . . . . ?
N1 C3 C6 C5 179.4(2) . . . . ?
C3 N1 C2 C1 -178.48(16) . . . . ?
C3 C4 C5 O4 178.8(2) . . . . ?
C3 C4 C5 C6 -1.07(14) . . . . ?
C3 C6 C5 O4 -178.8(3) . . . . ?
C3 C6 C5 C4 1.12(14) . . . . ?
C7 N2 C6 C3 -177.99(18) . . . . ?
C7 N2 C6 C5 0.3(4) . . . . ?
C7 C13 C12 C10 0.0(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C21 N3 C29 C28 170.26(16) . . . . ?
C21 N3 C17 C16 45.1(2) . . . . ?
C21 N3 C25 C24 -59.9(2) . . . . ?
C21 C20 C19 C18 72.1(2) . . . . ?
C29 N3 C21 C20 -176.85(16) . . . . ?
C29 N3 C17 C16 -72.27(19) . . . . ?
C29 N3 C25 C24 57.7(2) . . . . ?
C29 C28 C27 C26 174.57(17) . . . . ?
C4 C3 C6 N2 177.7(2) . . . . ?
C4 C3 C6 C5 -1.14(15) . . . . ?
C17 N3 C21 C20 62.2(2) . . . . ?
C17 N3 C29 C28 -69.0(2) . . . . ?
C17 N3 C25 C24 179.06(16) . . . . ?
C17 C16 C15 C14 177.50(16) . . . . ?
C6 N2 C7 C13 172.01(18) . . . . ?
C6 N2 C7 C8 -8.0(3) . . . . ?
C6 C3 C4 O3 -176.8(2) . . . . ?
C6 C3 C4 C5 1.12(14) . . . . ?
C13 C7 C8 C9 0.3(3) . . . . ?
C13 C12 C10 C9 0.5(3) . . . . ?
C13 C12 C10 C11 -175.86(19) . . . . ?
C12 C10 C9 C8 -0.6(3) . . . . ?
C12 C10 C11 F1 -139.3(2) . . . . ?
C12 C10 C11 F2 -18.4(3) . . . . ?
C12 C10 C11 F3 102.4(2) . . . . ?
C2 N1 C3 C4 0.5(3) . . . . ?
C2 N1 C3 C6 179.7(2) . . . . ?
C25 N3 C21 C20 -55.7(2) . . . . ?
C25 N3 C29 C28 49.0(2) . . . . ?
C25 N3 C17 C16 166.36(15) . . . . ?
C25 C24 C23 C22 -173.5(2) . . . . ?
C8 C7 C13 C12 -0.4(3) . . . . ?
C9 C10 C11 F1 44.4(3) . . . . ?
C9 C10 C11 F2 165.24(19) . . . . ?
C9 C10 C11 F3 -73.9(3) . . . . ?
C15 C16 C17 N3 176.44(15) . . . . ?
C11 C10 C9 C8 175.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.363
_oxdiff_exptl_absorpt_empirical_full_min 0.706
