# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2105130246_0m
_database_code_depnum_ccdc_archive 'CCDC 2133590'
loop_
_audit_author_name
_audit_author_address
'KAI GUO'
;NANJING TECH UNIVERSITY
China
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 F3 N O5'
_chemical_formula_sum            'C16 H14 F3 N O5'
_chemical_formula_weight         357.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   12.9185(2)
_cell_length_b                   14.1732(2)
_cell_length_c                   14.4149(2)
_cell_angle_alpha                85.1240(10)
_cell_angle_beta                 79.5830(10)
_cell_angle_gamma                67.9670(10)
_cell_volume                     2405.81(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.92
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0903 before and 0.0472 after correction. The Ratio of minimum to maximum transmission is 0.8728. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31488
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.928
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8437
_reflns_number_total             9074
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         9074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.7232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C31(H31A,H31B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C22(H22), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C38(H38), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C32(H32A,H32B,
 H32C), C37(H37A,H37B,H37C), C48(H48A,H48B,H48C)
;
_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 0.43543(7) 0.55869(6) 0.10998(5) 0.04032(19) Uani 1 1 d . . . . .
F2 F 0.61554(7) 0.48930(6) 0.10300(5) 0.04316(19) Uani 1 1 d . . . . .
F3 F 0.51309(8) 0.39728(6) 0.13364(5) 0.0429(2) Uani 1 1 d . . . . .
O1 O 0.60347(7) 0.42452(6) 0.28167(6) 0.02699(18) Uani 1 1 d . . . . .
O2 O 0.71247(7) 0.26289(6) 0.37488(6) 0.03169(19) Uani 1 1 d . . . . .
O3 O 0.69473(8) 0.35167(6) 0.50281(6) 0.0332(2) Uani 1 1 d . . . . .
O4 O 0.30598(7) 0.54615(7) 0.28335(7) 0.0348(2) Uani 1 1 d . . . . .
O5 O 0.40842(8) 0.41567(7) 0.36810(6) 0.0367(2) Uani 1 1 d . . . . .
N1 N 0.49490(8) 0.60602(7) 0.26927(7) 0.0248(2) Uani 1 1 d . . . . .
C1 C 0.51719(11) 0.48750(9) 0.14878(8) 0.0306(3) Uani 1 1 d . . . . .
C2 C 0.50508(10) 0.50305(8) 0.25514(8) 0.0248(2) Uani 1 1 d . . . . .
C3 C 0.62025(9) 0.44000(8) 0.36922(8) 0.0231(2) Uani 1 1 d . . . . .
C4 C 0.68029(9) 0.34715(8) 0.42330(8) 0.0246(2) Uani 1 1 d . . . . .
C5 C 0.76787(12) 0.16941(9) 0.42540(10) 0.0380(3) Uani 1 1 d . . . . .
H5A H 0.786566 0.111060 0.385129 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.717004 0.163222 0.482900 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.837403 0.170907 0.442252 0.057 Uiso 1 1 calc GR . . . .
C6 C 0.58389(9) 0.53283(8) 0.40424(8) 0.0237(2) Uani 1 1 d . . . . .
H6 H 0.592788 0.542774 0.466240 0.028 Uiso 1 1 calc R . . . .
C7 C 0.52979(9) 0.61886(8) 0.34388(8) 0.0225(2) Uani 1 1 d . . . . .
C8 C 0.51370(9) 0.72345(8) 0.36825(8) 0.0233(2) Uani 1 1 d . . . . .
C9 C 0.55305(11) 0.74155(9) 0.44613(8) 0.0296(3) Uani 1 1 d . . . . .
H9 H 0.595982 0.686016 0.482065 0.035 Uiso 1 1 calc R . . . .
C10 C 0.52959(12) 0.84065(10) 0.47127(9) 0.0350(3) Uani 1 1 d . . . . .
H10 H 0.555823 0.852724 0.524902 0.042 Uiso 1 1 calc R . . . .
C11 C 0.46839(12) 0.92188(9) 0.41888(10) 0.0354(3) Uani 1 1 d . . . . .
H11 H 0.451715 0.989619 0.436889 0.043 Uiso 1 1 calc R . . . .
C12 C 0.43143(12) 0.90431(9) 0.34011(10) 0.0358(3) Uani 1 1 d . . . . .
H12 H 0.390651 0.960051 0.303191 0.043 Uiso 1 1 calc R . . . .
C13 C 0.45371(10) 0.80585(9) 0.31503(9) 0.0295(3) Uani 1 1 d . . . . .
H13 H 0.427857 0.794275 0.260977 0.035 Uiso 1 1 calc R . . . .
C14 C 0.40030(10) 0.48217(8) 0.30952(8) 0.0255(2) Uani 1 1 d . . . . .
C15 C 0.20187(11) 0.53104(11) 0.32858(11) 0.0433(3) Uani 1 1 d . . . . .
H15A H 0.135506 0.591665 0.316412 0.052 Uiso 1 1 calc R . . . .
H15B H 0.200558 0.523442 0.397646 0.052 Uiso 1 1 calc R . . . .
C16 C 0.19405(14) 0.43914(14) 0.29226(13) 0.0547(4) Uani 1 1 d . . . . .
H16A H 0.208468 0.441007 0.223134 0.082 Uiso 1 1 calc GR . . . .
H16B H 0.118157 0.438020 0.314236 0.082 Uiso 1 1 calc GR . . . .
H16C H 0.250388 0.377871 0.315491 0.082 Uiso 1 1 calc GR . . . .
F4 F 0.29073(7) 0.08921(6) 1.18425(5) 0.0464(2) Uani 1 1 d . . . . .
F5 F 0.11063(8) 0.15128(8) 1.22041(5) 0.0544(2) Uani 1 1 d . . . . .
F6 F 0.20255(9) 0.25085(7) 1.18164(6) 0.0566(3) Uani 1 1 d . . . . .
O6 O 0.07995(7) 0.24069(6) 1.05187(6) 0.02949(19) Uani 1 1 d . . . . .
O7 O -0.06717(8) 0.40784(7) 0.99823(7) 0.0392(2) Uani 1 1 d . . . . .
O8 O -0.07103(9) 0.34178(7) 0.86357(7) 0.0468(3) Uani 1 1 d . . . . .
O9 O 0.38085(7) 0.12474(7) 1.00378(7) 0.0355(2) Uani 1 1 d . . . . .
O10 O 0.25678(8) 0.25612(7) 0.93479(6) 0.0354(2) Uani 1 1 d . . . . .
N2 N 0.19309(8) 0.05949(7) 1.03924(7) 0.0264(2) Uani 1 1 d . . . . .
C17 C 0.19773(11) 0.16248(10) 1.16278(9) 0.0353(3) Uani 1 1 d . . . . .
C18 C 0.18563(10) 0.15998(9) 1.05903(8) 0.0265(2) Uani 1 1 d . . . . .
C19 C 0.03966(10) 0.23470(9) 0.97232(8) 0.0263(2) Uani 1 1 d . . . . .
C20 C -0.03905(10) 0.33330(9) 0.93817(9) 0.0302(3) Uani 1 1 d . . . . .
C21 C -0.14223(14) 0.50642(11) 0.96885(12) 0.0506(4) Uani 1 1 d . . . . .
H21A H -0.103149 0.531412 0.913346 0.076 Uiso 1 1 calc GR . . . .
H21B H -0.164396 0.554558 1.020309 0.076 Uiso 1 1 calc GR . . . .
H21C H -0.209881 0.499906 0.953031 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.06872(10) 0.14728(9) 0.92893(8) 0.0266(2) Uani 1 1 d . . . . .
H22 H 0.043776 0.145030 0.871358 0.032 Uiso 1 1 calc R . . . .
C23 C 0.14042(9) 0.05460(9) 0.97276(8) 0.0250(2) Uani 1 1 d . . . . .
C24 C 0.15375(10) -0.04713(9) 0.94246(8) 0.0265(2) Uani 1 1 d . . . . .
C25 C 0.10852(11) -0.05935(10) 0.86568(9) 0.0331(3) Uani 1 1 d . . . . .
H25 H 0.062667 -0.001222 0.834233 0.040 Uiso 1 1 calc R . . . .
C26 C 0.13019(12) -0.15615(11) 0.83488(10) 0.0386(3) Uani 1 1 d . . . . .
H26 H 0.100154 -0.163792 0.781720 0.046 Uiso 1 1 calc R . . . .
C27 C 0.19486(11) -0.24116(10) 0.88078(10) 0.0388(3) Uani 1 1 d . . . . .
H27 H 0.209744 -0.307166 0.859134 0.047 Uiso 1 1 calc R . . . .
C28 C 0.23818(12) -0.23005(10) 0.95872(10) 0.0377(3) Uani 1 1 d . . . . .
H28 H 0.281632 -0.288540 0.991275 0.045 Uiso 1 1 calc R . . . .
C29 C 0.21814(11) -0.13392(9) 0.98904(9) 0.0315(3) Uani 1 1 d . . . . .
H29 H 0.248534 -0.126800 1.042172 0.038 Uiso 1 1 calc R . . . .
C30 C 0.27902(10) 0.18718(8) 0.99143(8) 0.0270(2) Uani 1 1 d . . . . .
C31 C 0.47540(12) 0.14173(11) 0.94111(11) 0.0437(3) Uani 1 1 d . . . . .
H31A H 0.459493 0.152246 0.875577 0.052 Uiso 1 1 calc R . . . .
H31B H 0.545168 0.080702 0.942649 0.052 Uiso 1 1 calc R . . . .
C32 C 0.49365(13) 0.23265(13) 0.97020(13) 0.0546(4) Uani 1 1 d . . . . .
H32A H 0.558535 0.241045 0.928353 0.082 Uiso 1 1 calc GR . . . .
H32B H 0.508492 0.222698 1.035332 0.082 Uiso 1 1 calc GR . . . .
H32C H 0.425861 0.293637 0.965934 0.082 Uiso 1 1 calc GR . . . .
F7 F 0.06095(7) 0.19348(6) 0.42848(5) 0.0438(2) Uani 1 1 d . . . . .
F8 F 0.16751(8) 0.03885(6) 0.45325(5) 0.0447(2) Uani 1 1 d . . . . .
F9 F 0.24086(7) 0.15252(7) 0.41576(5) 0.0463(2) Uani 1 1 d . . . . .
O11 O 0.23795(7) 0.08580(6) 0.60013(6) 0.02833(18) Uani 1 1 d . . . . .
O12 O 0.36631(8) -0.06328(6) 0.69268(6) 0.0336(2) Uani 1 1 d . . . . .
O13 O 0.34820(8) 0.03504(7) 0.81385(6) 0.0366(2) Uani 1 1 d . . . . .
O14 O -0.06160(7) 0.20947(6) 0.62024(6) 0.0331(2) Uani 1 1 d . . . . .
O15 O 0.04673(8) 0.05271(7) 0.66318(8) 0.0463(3) Uani 1 1 d . . . . .
N3 N 0.12236(8) 0.26361(7) 0.57731(7) 0.0278(2) Uani 1 1 d . . . . .
C33 C 0.15228(11) 0.13562(9) 0.46538(9) 0.0323(3) Uani 1 1 d . . . . .
C34 C 0.13753(10) 0.15857(9) 0.57040(8) 0.0271(2) Uani 1 1 d . . . . .
C35 C 0.25546(10) 0.11052(9) 0.68398(8) 0.0259(2) Uani 1 1 d . . . . .
C36 C 0.32873(10) 0.02385(9) 0.73789(8) 0.0272(2) Uani 1 1 d . . . . .
C37 C 0.43442(13) -0.15178(10) 0.74227(11) 0.0437(3) Uani 1 1 d . . . . .
H37A H 0.455755 -0.212506 0.704519 0.066 Uiso 1 1 calc GR . . . .
H37B H 0.390659 -0.160255 0.803272 0.066 Uiso 1 1 calc GR . . . .
H37C H 0.502842 -0.142337 0.752526 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.21289(10) 0.20615(9) 0.71378(8) 0.0276(2) Uani 1 1 d . . . . .
H38 H 0.219567 0.221973 0.774631 0.033 Uiso 1 1 calc R . . . .
C39 C 0.15552(10) 0.28563(9) 0.64893(8) 0.0262(2) Uani 1 1 d . . . . .
C40 C 0.13834(10) 0.39364(9) 0.66158(8) 0.0268(2) Uani 1 1 d . . . . .
C41 C 0.11126(11) 0.46307(9) 0.58696(9) 0.0320(3) Uani 1 1 d . . . . .
H41 H 0.107494 0.440114 0.528077 0.038 Uiso 1 1 calc R . . . .
C42 C 0.08982(11) 0.56505(10) 0.59793(10) 0.0354(3) Uani 1 1 d . . . . .
H42 H 0.071834 0.611637 0.546549 0.042 Uiso 1 1 calc R . . . .
C43 C 0.09450(11) 0.59937(10) 0.68348(10) 0.0356(3) Uani 1 1 d . . . . .
H43 H 0.078498 0.669604 0.691289 0.043 Uiso 1 1 calc R . . . .
C44 C 0.12253(13) 0.53111(10) 0.75754(10) 0.0394(3) Uani 1 1 d . . . . .
H44 H 0.126148 0.554529 0.816257 0.047 Uiso 1 1 calc R . . . .
C45 C 0.14541(12) 0.42865(10) 0.74667(9) 0.0358(3) Uani 1 1 d . . . . .
H45 H 0.166045 0.382041 0.797590 0.043 Uiso 1 1 calc R . . . .
C46 C 0.03497(10) 0.13336(9) 0.62463(8) 0.0282(2) Uani 1 1 d . . . . .
C47 C -0.16480(11) 0.19082(11) 0.66284(9) 0.0364(3) Uani 1 1 d . . . . .
H47A H -0.158354 0.123004 0.644075 0.044 Uiso 1 1 calc R . . . .
H47B H -0.230655 0.242462 0.638464 0.044 Uiso 1 1 calc R . . . .
C48 C -0.18440(12) 0.19514(13) 0.76836(10) 0.0445(3) Uani 1 1 d . . . . .
H48A H -0.179216 0.257852 0.787181 0.067 Uiso 1 1 calc GR . . . .
H48B H -0.127001 0.136151 0.793480 0.067 Uiso 1 1 calc GR . . . .
H48C H -0.259781 0.194229 0.793400 0.067 Uiso 1 1 calc GR . . . .


_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 C1 1.3284(14) . ?
F2 C1 1.3299(15) . ?
F3 C1 1.3371(14) . ?
O1 C2 1.4291(13) . ?
O1 C3 1.3673(13) . ?
O2 C4 1.3230(14) . ?
O2 C5 1.4529(14) . ?
O3 C4 1.2046(14) . ?
O4 C14 1.3147(14) . ?
O4 C15 1.4681(16) . ?
O5 C14 1.1979(14) . ?
N1 C2 1.4441(14) . ?
N1 C7 1.2897(15) . ?
C1 C2 1.5390(16) . ?
C2 C14 1.5529(16) . ?
C3 C4 1.4899(15) . ?
C3 C6 1.3303(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.4603(15) . ?
C7 C8 1.4815(15) . ?
C8 C9 1.3920(16) . ?
C8 C13 1.3917(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3869(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3805(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3830(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.3812(17) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.488(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
F4 C17 1.3272(15) . ?
F5 C17 1.3247(16) . ?
F6 C17 1.3300(16) . ?
O6 C18 1.4291(14) . ?
O6 C19 1.3632(14) . ?
O7 C20 1.3235(15) . ?
O7 C21 1.4503(16) . ?
O8 C20 1.2012(15) . ?
O9 C30 1.3152(14) . ?
O9 C31 1.4666(16) . ?
O10 C30 1.2010(14) . ?
N2 C18 1.4405(15) . ?
N2 C23 1.2917(15) . ?
C17 C18 1.5362(16) . ?
C18 C30 1.5536(17) . ?
C19 C20 1.4923(16) . ?
C19 C22 1.3286(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.4630(16) . ?
C23 C24 1.4809(16) . ?
C24 C25 1.3924(17) . ?
C24 C29 1.3963(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3887(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3821(18) . ?
C29 H29 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.499(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
F7 C33 1.3321(15) . ?
F8 C33 1.3327(14) . ?
F9 C33 1.3263(16) . ?
O11 C34 1.4326(13) . ?
O11 C35 1.3658(14) . ?
O12 C36 1.3259(15) . ?
O12 C37 1.4510(15) . ?
O13 C36 1.2027(15) . ?
O14 C46 1.3158(14) . ?
O14 C47 1.4715(15) . ?
O15 C46 1.1961(15) . ?
N3 C34 1.4366(15) . ?
N3 C39 1.2890(15) . ?
C33 C34 1.5385(16) . ?
C34 C46 1.5580(17) . ?
C35 C36 1.4967(16) . ?
C35 C38 1.3335(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.4619(16) . ?
C39 C40 1.4847(16) . ?
C40 C41 1.3947(17) . ?
C40 C45 1.3917(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.3834(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.3827(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.3814(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.3858(18) . ?
C45 H45 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.4987(19) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C3 O1 C2 111.65(8) . . ?
C4 O2 C5 115.02(9) . . ?
C14 O4 C15 115.94(10) . . ?
C7 N1 C2 115.13(9) . . ?
F1 C1 F2 107.68(10) . . ?
F1 C1 F3 107.57(10) . . ?
F1 C1 C2 112.20(10) . . ?
F2 C1 F3 107.62(10) . . ?
F2 C1 C2 111.19(10) . . ?
F3 C1 C2 110.38(10) . . ?
O1 C2 N1 115.76(9) . . ?
O1 C2 C1 103.57(9) . . ?
O1 C2 C14 107.42(9) . . ?
N1 C2 C1 108.62(9) . . ?
N1 C2 C14 110.82(9) . . ?
C1 C2 C14 110.38(9) . . ?
O1 C3 C4 116.25(9) . . ?
C6 C3 O1 121.69(10) . . ?
C6 C3 C4 122.06(10) . . ?
O2 C4 C3 112.58(10) . . ?
O3 C4 O2 125.70(11) . . ?
O3 C4 C3 121.72(10) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6 121.2 . . ?
C3 C6 C7 117.55(10) . . ?
C7 C6 H6 121.2 . . ?
N1 C7 C6 121.32(10) . . ?
N1 C7 C8 118.77(10) . . ?
C6 C7 C8 119.91(10) . . ?
C9 C8 C7 121.28(10) . . ?
C13 C8 C7 119.61(10) . . ?
C13 C8 C9 119.05(10) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.01(11) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.45(12) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.78(11) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.10(12) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.58(11) . . ?
C12 C13 H13 119.7 . . ?
O4 C14 C2 111.54(9) . . ?
O5 C14 O4 126.30(11) . . ?
O5 C14 C2 122.15(11) . . ?
O4 C15 H15A 109.4 . . ?
O4 C15 H15B 109.4 . . ?
O4 C15 C16 111.24(12) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 O6 C18 112.13(9) . . ?
C20 O7 C21 115.54(11) . . ?
C30 O9 C31 115.89(10) . . ?
C23 N2 C18 115.59(10) . . ?
F4 C17 F6 107.47(11) . . ?
F4 C17 C18 112.24(10) . . ?
F5 C17 F4 107.30(11) . . ?
F5 C17 F6 107.73(11) . . ?
F5 C17 C18 111.27(10) . . ?
F6 C17 C18 110.63(11) . . ?
O6 C18 N2 116.15(9) . . ?
O6 C18 C17 103.31(9) . . ?
O6 C18 C30 107.44(9) . . ?
N2 C18 C17 108.67(10) . . ?
N2 C18 C30 109.74(9) . . ?
C17 C18 C30 111.42(10) . . ?
O6 C19 C20 114.98(10) . . ?
C22 C19 O6 122.12(11) . . ?
C22 C19 C20 122.89(11) . . ?
O7 C20 C19 112.56(10) . . ?
O8 C20 O7 125.17(12) . . ?
O8 C20 C19 122.26(11) . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22 121.1 . . ?
C19 C22 C23 117.79(10) . . ?
C23 C22 H22 121.1 . . ?
N2 C23 C22 120.82(10) . . ?
N2 C23 C24 118.37(10) . . ?
C22 C23 C24 120.81(10) . . ?
C25 C24 C23 121.94(11) . . ?
C25 C24 C29 118.66(11) . . ?
C29 C24 C23 119.32(11) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.26(12) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.52(13) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.76(12) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.02(13) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.75(12) . . ?
C28 C29 H29 119.6 . . ?
O9 C30 C18 111.48(10) . . ?
O10 C30 O9 126.41(12) . . ?
O10 C30 C18 122.08(11) . . ?
O9 C31 H31A 109.4 . . ?
O9 C31 H31B 109.4 . . ?
O9 C31 C32 111.20(12) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 O11 C34 112.25(9) . . ?
C36 O12 C37 115.48(10) . . ?
C46 O14 C47 116.31(10) . . ?
C39 N3 C34 115.74(10) . . ?
F7 C33 F8 107.30(10) . . ?
F7 C33 C34 110.87(10) . . ?
F8 C33 C34 111.40(10) . . ?
F9 C33 F7 107.97(10) . . ?
F9 C33 F8 107.49(10) . . ?
F9 C33 C34 111.61(11) . . ?
O11 C34 N3 115.72(10) . . ?
O11 C34 C33 103.58(9) . . ?
O11 C34 C46 107.67(9) . . ?
N3 C34 C33 107.90(9) . . ?
N3 C34 C46 112.70(9) . . ?
C33 C34 C46 108.72(10) . . ?
O11 C35 C36 115.46(10) . . ?
C38 C35 O11 121.88(10) . . ?
C38 C35 C36 122.63(11) . . ?
O12 C36 C35 112.24(10) . . ?
O13 C36 O12 125.78(11) . . ?
O13 C36 C35 121.98(11) . . ?
O12 C37 H37A 109.5 . . ?
O12 C37 H37B 109.5 . . ?
O12 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38 121.4 . . ?
C35 C38 C39 117.24(11) . . ?
C39 C38 H38 121.4 . . ?
N3 C39 C38 121.10(10) . . ?
N3 C39 C40 118.15(10) . . ?
C38 C39 C40 120.70(10) . . ?
C41 C40 C39 119.26(11) . . ?
C45 C40 C39 122.01(11) . . ?
C45 C40 C41 118.71(11) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.60(12) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.18(12) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.72(12) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.38(12) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.38(12) . . ?
C44 C45 H45 119.8 . . ?
O14 C46 C34 111.80(10) . . ?
O15 C46 O14 126.28(12) . . ?
O15 C46 C34 121.91(11) . . ?
O14 C47 H47A 109.2 . . ?
O14 C47 H47B 109.2 . . ?
O14 C47 C48 111.95(11) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
