# Supplementary Information (SI) for Dalton Transactions.
# 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_6
_audit_block_doi                 10.5517/ccdc.csd.cc2lv8c3
_database_code_depnum_ccdc_archive 'CCDC 2408525'
loop_
_audit_author_name
_audit_author_address
'Feiyan Liu'
;Nanchang University
China
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C10 H18 O5, C10 H20 O5, 2(C7 H7 F3 N), 2(Cl O4)'
_chemical_formula_sum            'C34 H52 Cl2 F6 N2 O18'
_chemical_formula_weight         961.68
_chemical_absolute_configuration ?
_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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.5944(5)
_cell_length_b                   9.4697(2)
_cell_length_c                   17.1687(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.882(4)
_cell_angle_gamma                90
_cell_volume                     2201.84(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23583
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      30.7840
_cell_measurement_theta_min      3.0070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004.0
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37369
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.822
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.764
_reflns_number_gt                9075
_reflns_number_total             11270
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 3534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.23(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         11270
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1044P)²+0.3145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1684
_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,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Cl1) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim
Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(O8) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim
Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(O7) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O8) \\sim
Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,
 H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C12(H12), C13(H13), C15(H15), C16(H16), C29(H29), C30(H30),
 C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E), N2(H2C,H2D,H2E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O10 O 0.2911(2) 0.9213(3) 0.06754(17) 0.0431(6) Uani 1 1 d . . . . .
O11 O 0.1236(2) 0.7660(3) -0.04427(17) 0.0398(6) Uani 1 1 d . . . . .
O12 O 0.0096(2) 0.6961(3) 0.04939(18) 0.0418(6) Uani 1 1 d . . . . .
O13 O 0.1355(2) 0.8490(4) 0.19511(17) 0.0463(6) Uani 1 1 d . . . . .
O14 O 0.3430(2) 0.8680(3) 0.23821(17) 0.0438(6) Uani 1 1 d . . . . .
C18 C 0.2040(4) 0.8526(6) 0.2800(2) 0.0515(10) Uani 1 1 d . . . . .
H18A H 0.225007 0.755497 0.300175 0.062 Uiso 1 1 calc R . . . .
H18B H 0.172523 0.895305 0.316485 0.062 Uiso 1 1 calc R . . . .
C19 C 0.2915(4) 0.9385(5) 0.2836(3) 0.0519(11) Uani 1 1 d . . . . .
H19A H 0.269445 1.032741 0.258796 0.062 Uiso 1 1 calc R . . . .
H19B H 0.336235 0.951623 0.342805 0.062 Uiso 1 1 calc R . . . .
C20 C 0.3980(3) 0.9612(5) 0.2074(3) 0.0516(10) Uani 1 1 d . . . . .
H20A H 0.451455 0.907644 0.198274 0.062 Uiso 1 1 calc R . . . .
H20B H 0.429050 1.034860 0.249973 0.062 Uiso 1 1 calc R . . . .
C21 C 0.3343(4) 1.0310(5) 0.1261(3) 0.0540(11) Uani 1 1 d . . . . .
H21A H 0.282263 1.088727 0.134670 0.065 Uiso 1 1 calc R . . . .
H21B H 0.374807 1.093158 0.105404 0.065 Uiso 1 1 calc R . . . .
C22 C 0.2329(3) 0.9724(5) -0.0131(3) 0.0462(9) Uani 1 1 d . . . . .
H22A H 0.274173 1.029222 -0.035867 0.055 Uiso 1 1 calc R . . . .
H22B H 0.179555 1.033608 -0.009609 0.055 Uiso 1 1 calc R . . . .
C23 C 0.1892(3) 0.8495(6) -0.0697(2) 0.0474(9) Uani 1 1 d . . . . .
H23A H 0.152907 0.885125 -0.127260 0.057 Uiso 1 1 calc R . . . .
H23B H 0.243480 0.788519 -0.071614 0.057 Uiso 1 1 calc R . . . .
C24 C 0.0285(3) 0.8279(5) -0.0645(3) 0.0437(9) Uani 1 1 d . . . . .
H24A H -0.002139 0.846525 -0.125511 0.052 Uiso 1 1 calc R . . . .
H24B H 0.034190 0.918542 -0.034240 0.052 Uiso 1 1 calc R . . . .
C25 C -0.0331(3) 0.7258(5) -0.0385(3) 0.0450(9) Uani 1 1 d . . . . .
H25A H -0.099982 0.765633 -0.052268 0.054 Uiso 1 1 calc R . . . .
H25B H -0.039633 0.636777 -0.070338 0.054 Uiso 1 1 calc R . . . .
C26 C -0.0233(3) 0.7940(5) 0.0972(3) 0.0469(9) Uani 1 1 d . . . . .
H26A H -0.091345 0.769906 0.091948 0.056 Uiso 1 1 calc R . . . .
H26B H -0.023874 0.890787 0.075258 0.056 Uiso 1 1 calc R . . . .
C27 C 0.0439(3) 0.7882(5) 0.1870(3) 0.0471(9) Uani 1 1 d . . . . .
H27A H 0.014566 0.840926 0.221827 0.057 Uiso 1 1 calc R . . . .
H27B H 0.053645 0.688982 0.206491 0.057 Uiso 1 1 calc R . . . .
O1 O 0.8474(3) 0.1798(3) 0.27062(19) 0.0475(7) Uani 1 1 d . . . . .
O2 O 0.6764(2) 0.0948(3) 0.29877(18) 0.0446(6) Uani 1 1 d . . . . .
O3 O 0.7973(2) 0.0831(3) 0.46916(16) 0.0378(6) Uani 1 1 d . . . . .
O4 O 0.9297(2) 0.3145(3) 0.53938(17) 0.0424(6) Uani 1 1 d . . . . .
O5 O 0.9779(2) 0.3540(3) 0.39812(19) 0.0460(6) Uani 1 1 d . . . . .
C1 C 0.9911(4) 0.3189(6) 0.3219(4) 0.0626(13) Uani 1 1 d . . . . .
H1A H 1.062453 0.320097 0.332049 0.075 Uiso 1 1 calc R . . . .
H1B H 0.958433 0.391494 0.278995 0.075 Uiso 1 1 calc R . . . .
C2 C 0.9498(4) 0.1774(6) 0.2889(3) 0.0591(12) Uani 1 1 d . . . . .
H2A H 0.962604 0.155616 0.237452 0.071 Uiso 1 1 calc R . . . .
H2B H 0.981563 0.103688 0.331223 0.071 Uiso 1 1 calc R . . . .
C3 C 0.7997(4) 0.0530(5) 0.2362(3) 0.0530(11) Uani 1 1 d . . . . .
H3 H 0.830127 -0.027611 0.223263 0.064 Uiso 1 1 calc R . . . .
C4 C 0.6906(4) 0.0663(6) 0.2228(3) 0.0562(12) Uani 1 1 d . . . . .
H4 H 0.638176 0.056604 0.169829 0.067 Uiso 1 1 calc R . . . .
C5 C 0.6832(3) -0.0277(5) 0.3486(3) 0.0472(9) Uani 1 1 d . . . . .
H5A H 0.737995 -0.088672 0.347874 0.057 Uiso 1 1 calc R . . . .
H5B H 0.621046 -0.082499 0.326101 0.057 Uiso 1 1 calc R . . . .
C6 C 0.7018(3) 0.0202(5) 0.4371(3) 0.0477(10) Uani 1 1 d . . . . .
H6A H 0.651059 0.089558 0.437104 0.057 Uiso 1 1 calc R . . . .
H6B H 0.699074 -0.061389 0.472214 0.057 Uiso 1 1 calc R . . . .
C7 C 0.8223(4) 0.1346(5) 0.5525(2) 0.0462(9) Uani 1 1 d . . . . .
H7A H 0.816113 0.058037 0.589481 0.055 Uiso 1 1 calc R . . . .
H7B H 0.777035 0.212139 0.553122 0.055 Uiso 1 1 calc R . . . .
C8 C 0.9266(3) 0.1875(4) 0.5830(2) 0.0441(9) Uani 1 1 d . . . . .
H8A H 0.950585 0.205870 0.644146 0.053 Uiso 1 1 calc R . . . .
H8B H 0.969971 0.115422 0.572719 0.053 Uiso 1 1 calc R . . . .
C9 C 1.0274(3) 0.3502(5) 0.5447(3) 0.0503(10) Uani 1 1 d . . . . .
H9A H 1.076355 0.312132 0.597472 0.060 Uiso 1 1 calc R . . . .
H9B H 1.034682 0.454202 0.545650 0.060 Uiso 1 1 calc R . . . .
C10 C 1.0471(3) 0.2905(5) 0.4708(3) 0.0531(11) Uani 1 1 d . . . . .
H10A H 1.115263 0.312754 0.475710 0.064 Uiso 1 1 calc R . . . .
H10B H 1.038705 0.186611 0.468364 0.064 Uiso 1 1 calc R . . . .
F1 F 0.5185(3) 0.8185(3) 0.4603(3) 0.0847(12) Uani 1 1 d . . . . .
F2 F 0.5198(3) 0.6669(5) 0.5518(2) 0.0796(11) Uani 1 1 d . . . . .
F3 F 0.4101(2) 0.6564(5) 0.4287(2) 0.0776(10) Uani 1 1 d . . . . .
N1 N 0.7679(2) 0.3500(3) 0.37184(19) 0.0356(6) Uani 1 1 d . . . . .
H1C H 0.773565 0.392756 0.326392 0.043 Uiso 1 1 calc GR . . . .
H1D H 0.743988 0.260923 0.357762 0.043 Uiso 1 1 calc GR . . . .
H1E H 0.828233 0.345833 0.414154 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.7005(3) 0.4305(4) 0.3994(2) 0.0309(7) Uani 1 1 d . . . . .
C12 C 0.7378(3) 0.5206(4) 0.4660(2) 0.0358(7) Uani 1 1 d . . . . .
H12 H 0.807142 0.527619 0.495494 0.043 Uiso 1 1 calc R . . . .
C13 C 0.6735(3) 0.6021(4) 0.4905(3) 0.0412(8) Uani 1 1 d . . . . .
H13 H 0.698160 0.664484 0.537081 0.049 Uiso 1 1 calc R . . . .
C14 C 0.5726(3) 0.5902(4) 0.4455(3) 0.0393(8) Uani 1 1 d . . . . .
C15 C 0.5357(3) 0.4975(5) 0.3792(3) 0.0467(10) Uani 1 1 d . . . . .
H15 H 0.466380 0.489584 0.349893 0.056 Uiso 1 1 calc R . . . .
C16 C 0.5996(3) 0.4158(5) 0.3553(3) 0.0407(8) Uani 1 1 d . . . . .
H16 H 0.574970 0.351286 0.309806 0.049 Uiso 1 1 calc R . . . .
C17 C 0.5049(4) 0.6807(5) 0.4712(4) 0.0537(12) Uani 1 1 d . . . . .
F4 F 0.5845(2) 0.3282(5) 0.0650(2) 0.0863(13) Uani 1 1 d . . . . .
F5 F 0.4897(2) 0.3653(4) -0.05979(18) 0.0648(8) Uani 1 1 d . . . . .
F6 F 0.4644(3) 0.1897(3) 0.0049(3) 0.0930(14) Uani 1 1 d . . . . .
N2 N 0.2358(2) 0.6573(3) 0.1221(2) 0.0346(6) Uani 1 1 d . . . . .
H2C H 0.185357 0.690572 0.076230 0.041 Uiso 1 1 calc GR . . . .
H2D H 0.269310 0.731141 0.153871 0.041 Uiso 1 1 calc GR . . . .
H2E H 0.210924 0.602145 0.152930 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.3022(3) 0.5744(4) 0.0952(2) 0.0298(7) Uani 1 1 d . . . . .
C29 C 0.4027(3) 0.5774(4) 0.1408(2) 0.0380(8) Uani 1 1 d . . . . .
H29 H 0.429064 0.635046 0.189364 0.046 Uiso 1 1 calc R . . . .
C30 C 0.4642(3) 0.4953(5) 0.1147(2) 0.0389(8) Uani 1 1 d . . . . .
H30 H 0.533422 0.496395 0.145521 0.047 Uiso 1 1 calc R . . . .
C31 C 0.4253(3) 0.4118(4) 0.0441(2) 0.0323(7) Uani 1 1 d . . . . .
C32 C 0.3245(3) 0.4097(4) -0.0016(2) 0.0380(8) Uani 1 1 d . . . . .
H32 H 0.298031 0.351908 -0.050139 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2631(3) 0.4920(4) 0.0237(2) 0.0369(8) Uani 1 1 d . . . . .
H33 H 0.193998 0.492424 -0.007728 0.044 Uiso 1 1 calc R . . . .
C34 C 0.4912(3) 0.3244(5) 0.0142(3) 0.0428(9) Uani 1 1 d . . . . .
Cl2 Cl 0.23479(7) 0.35759(10) 0.26819(5) 0.0404(2) Uani 1 1 d . . . . .
O15 O 0.2656(4) 0.3572(7) 0.3548(3) 0.0975(17) Uani 1 1 d . . . . .
O16 O 0.1669(3) 0.2401(5) 0.2413(4) 0.0890(15) Uani 1 1 d . . . . .
O17 O 0.1767(4) 0.4826(4) 0.2332(3) 0.0803(13) Uani 1 1 d . . . . .
O18 O 0.3135(3) 0.3368(5) 0.2407(3) 0.0830(13) Uani 1 1 d . . . . .
Cl1 Cl 0.76451(9) 0.63393(10) 0.23141(6) 0.0460(3) Uani 1 1 d . U . . .
O6 O 0.8060(3) 0.6545(4) 0.3191(2) 0.0688(10) Uani 1 1 d . U . . .
O7 O 0.8283(6) 0.6777(9) 0.1935(4) 0.132(2) Uani 1 1 d . U . . .
O8 O 0.6783(5) 0.7188(7) 0.1991(5) 0.131(2) Uani 1 1 d . U . . .
O9 O 0.7357(3) 0.4897(3) 0.2124(2) 0.0528(7) Uani 1 1 d . 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
O10 C21 1.419(5) . ?
O10 C22 1.413(5) . ?
O11 C23 1.431(5) . ?
O11 C24 1.425(5) . ?
O12 C25 1.429(5) . ?
O12 C26 1.434(5) . ?
O13 C18 1.428(5) . ?
O13 C27 1.414(5) . ?
O14 C19 1.434(5) . ?
O14 C20 1.422(6) . ?
C18 C19 1.495(7) . ?
C20 C21 1.510(7) . ?
C22 C23 1.498(7) . ?
C24 C25 1.497(6) . ?
C26 C27 1.488(6) . ?
O1 C2 1.408(6) . ?
O1 C3 1.403(6) . ?
O2 C4 1.420(6) . ?
O2 C5 1.423(5) . ?
O3 C6 1.424(5) . ?
O3 C7 1.424(5) . ?
O4 C8 1.427(5) . ?
O4 C9 1.435(6) . ?
O5 C1 1.432(6) . ?
O5 C10 1.414(6) . ?
C1 C2 1.491(8) . ?
C3 C4 1.527(8) . ?
C5 C6 1.510(7) . ?
C7 C8 1.500(7) . ?
C9 C10 1.511(7) . ?
F1 C17 1.344(6) . ?
F2 C17 1.324(6) . ?
F3 C17 1.322(6) . ?
N1 C11 1.456(5) . ?
C11 C12 1.367(5) . ?
C11 C16 1.389(5) . ?
C12 C13 1.397(5) . ?
C13 C14 1.389(6) . ?
C14 C15 1.377(6) . ?
C14 C17 1.494(6) . ?
C15 C16 1.387(6) . ?
F4 C34 1.316(5) . ?
F5 C34 1.320(5) . ?
F6 C34 1.326(6) . ?
N2 C28 1.450(4) . ?
C28 C29 1.382(5) . ?
C28 C33 1.384(5) . ?
C29 C30 1.382(6) . ?
C30 C31 1.381(6) . ?
C31 C32 1.385(5) . ?
C31 C34 1.497(5) . ?
C32 C33 1.375(6) . ?
Cl2 O15 1.384(4) . ?
Cl2 O16 1.446(4) . ?
Cl2 O17 1.449(4) . ?
Cl2 O18 1.408(4) . ?
Cl1 O6 1.412(4) . ?
Cl1 O7 1.382(6) . ?
Cl1 O8 1.420(6) . ?
Cl1 O9 1.431(3) . ?

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
C22 O10 C21 112.9(3) . . ?
C24 O11 C23 113.6(3) . . ?
C25 O12 C26 111.7(3) . . ?
C27 O13 C18 112.8(3) . . ?
C20 O14 C19 113.4(4) . . ?
O13 C18 C19 108.5(4) . . ?
O14 C19 C18 109.7(4) . . ?
O14 C20 C21 112.1(4) . . ?
O10 C21 C20 107.0(4) . . ?
O10 C22 C23 108.9(3) . . ?
O11 C23 C22 113.7(3) . . ?
O11 C24 C25 107.4(3) . . ?
O12 C25 C24 111.6(3) . . ?
O12 C26 C27 109.7(3) . . ?
O13 C27 C26 108.7(3) . . ?
C3 O1 C2 113.5(4) . . ?
C4 O2 C5 113.3(3) . . ?
C7 O3 C6 112.3(3) . . ?
C8 O4 C9 112.9(3) . . ?
C10 O5 C1 114.4(4) . . ?
O5 C1 C2 112.5(4) . . ?
O1 C2 C1 108.4(4) . . ?
O1 C3 C4 108.6(4) . . ?
O2 C4 C3 112.3(4) . . ?
O2 C5 C6 107.8(3) . . ?
O3 C6 C5 107.3(3) . . ?
O3 C7 C8 108.2(3) . . ?
O4 C8 C7 108.9(3) . . ?
O4 C9 C10 110.7(3) . . ?
O5 C10 C9 106.6(3) . . ?
C12 C11 N1 119.5(3) . . ?
C12 C11 C16 122.0(3) . . ?
C16 C11 N1 118.5(3) . . ?
C11 C12 C13 119.6(4) . . ?
C14 C13 C12 118.6(4) . . ?
C13 C14 C17 117.9(4) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 C17 120.8(4) . . ?
C14 C15 C16 120.1(4) . . ?
C15 C16 C11 118.4(4) . . ?
F1 C17 C14 111.5(4) . . ?
F2 C17 F1 105.5(5) . . ?
F2 C17 C14 112.6(4) . . ?
F3 C17 F1 105.7(4) . . ?
F3 C17 F2 106.9(4) . . ?
F3 C17 C14 114.1(5) . . ?
C29 C28 N2 120.2(3) . . ?
C29 C28 C33 120.9(3) . . ?
C33 C28 N2 118.9(3) . . ?
C28 C29 C30 119.0(3) . . ?
C31 C30 C29 120.2(3) . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 C34 120.7(4) . . ?
C32 C31 C34 118.7(3) . . ?
C33 C32 C31 119.5(3) . . ?
C32 C33 C28 119.9(3) . . ?
F4 C34 F5 105.7(4) . . ?
F4 C34 F6 107.0(4) . . ?
F4 C34 C31 113.4(4) . . ?
F5 C34 F6 105.5(4) . . ?
F5 C34 C31 112.7(3) . . ?
F6 C34 C31 112.0(3) . . ?
O15 Cl2 O16 104.5(4) . . ?
O15 Cl2 O17 110.6(3) . . ?
O15 Cl2 O18 112.4(3) . . ?
O16 Cl2 O17 105.7(3) . . ?
O18 Cl2 O16 109.5(3) . . ?
O18 Cl2 O17 113.5(3) . . ?
O6 Cl1 O8 107.7(4) . . ?
O6 Cl1 O9 110.4(2) . . ?
O7 Cl1 O6 111.3(4) . . ?
O7 Cl1 O8 107.5(5) . . ?
O7 Cl1 O9 111.8(4) . . ?
O8 Cl1 O9 108.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc2lv8d4
_database_code_depnum_ccdc_archive 'CCDC 2408526'
loop_
_audit_author_name
_audit_author_address
'Feiyan Liu'
;Nanchang University
China
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 O5, C7 H7 F3 N, Cl O4'
_chemical_formula_sum            'C17 H27 Cl F3 N O9'
_chemical_formula_weight         481.85
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9120(11)
_cell_length_b                   9.6790(5)
_cell_length_c                   16.9652(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.895(9)
_cell_angle_gamma                90
_cell_volume                     2272.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3600
_cell_measurement_theta_min      3.1070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008.0
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35422
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.923
_diffrn_reflns_theta_min         2.944
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2850
_reflns_number_total             7200
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.236
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     529
_refine_ls_R_factor_all          0.2612
_refine_ls_R_factor_gt           0.1972
_refine_ls_restrained_S_all      2.081
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4990
_refine_ls_wR_factor_ref         0.5429
_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,H,H) groups
2. Restrained distances
 O5-C12 = C12-C13
 1.55 with sigma of 0.01
 C13-O6 = O6-C14
 1.55 with sigma of 0.01
 C14-C15 = C15-O7
 1.55 with sigma of 0.01
 O7-C16 = C16-C17
 1.55 with sigma of 0.01
 C17-O8 = O8-C8
 1.55 with sigma of 0.01
 C9-O9 = O9-C10
 1.55 with sigma of 0.01
 C10-C11 = C11-O5
 1.55 with sigma of 0.01
 O5-C13
 2.55 with sigma of 0.01
 C13-C14
 2.55 with sigma of 0.01
 C14-O7
 2.55 with sigma of 0.01
 O7-C17
 2.55 with sigma of 0.01
 C17-C8
 2.55 with sigma of 0.01
 C9-C10
 2.55 with sigma of 0.01
 C10-O5
 2.55 with sigma of 0.01
 Cl1-O3 \\sim Cl1-O1 \\sim Cl1-O4 \\sim Cl1-O2
 with sigma of 0.02
 O1-O2 \\sim O1-O3 \\sim O1-O4 \\sim O2-O3 \\sim O2-O4 \\sim O3-O4
 with sigma of 0.01
 Cl1-O3A \\sim Cl1-O1A \\sim Cl1-O4A \\sim Cl1-O2A
 with sigma of 0.02
 O1A-O2A \\sim O1A-O3A \\sim O1A-O4A \\sim O2A-O3A \\sim O2A-O4A \\sim O3A-O4A
 with sigma of 0.01
 F2A-C1 \\sim F2-C1 \\sim F3A-C1 \\sim F3-C1 \\sim F1-C1 \\sim F1A-C1
 with sigma of 0.02
3. Rigid bond restraints
 O5, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O5, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O5, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O4A \\sim Cl1 \\sim O4 \\sim O1 \\sim O1A \\sim O3 \\sim O3A \\sim O2 \\sim
O2A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02
C1 \\sim F1 \\sim F2 \\sim F3 \\sim F3A \\sim F2A \\sim F1A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.02
O8 \\sim O5 \\sim C11 \\sim C12 \\sim C10 \\sim C13 \\sim O9 \\sim O6 \\sim C9
\\sim C14 \\sim C8 \\sim C15 \\sim O7 \\sim C17 \\sim C16: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.02
Uanis(O4A) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq,
Uanis(O2) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F3A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F1A) \\sim Ueq: with
sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(O9) \\sim Ueq,
Uanis(O6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C15) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C16) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
6.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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
Cl1 Cl 0.77335(13) 0.63488(14) 0.47976(10) 0.0885(7) Uani 1 1 d D U . . .
O1 O 0.8062(10) 0.7133(13) 0.4338(8) 0.141(4) Uani 0.523(9) 1 d D U P A 1
O2 O 0.6768(8) 0.6664(13) 0.4665(9) 0.158(4) Uani 0.523(9) 1 d D U P A 1
O3 O 0.7807(10) 0.4990(10) 0.4692(7) 0.130(4) Uani 0.523(9) 1 d D U P A 1
O4 O 0.8226(10) 0.6651(13) 0.5668(6) 0.154(4) Uani 0.523(9) 1 d D U P A 1
C1 C 0.5196(5) 0.6656(7) 0.7263(5) 0.110(2) Uani 1 1 d D U . . .
N1 N 0.7631(3) 0.3441(4) 0.6116(3) 0.0758(12) Uani 1 1 d . . . . .
H1A H 0.734231 0.264356 0.590884 0.091 Uiso 1 1 calc GR . . . .
H1B H 0.818888 0.327660 0.654233 0.091 Uiso 1 1 calc GR . . . .
H1C H 0.774269 0.390388 0.570804 0.091 Uiso 1 1 calc GR . . . .
F1 F 0.5156(11) 0.7983(9) 0.7026(12) 0.125(4) Uani 0.511(17) 1 d D U P B 1
F2 F 0.4254(7) 0.6207(16) 0.6939(10) 0.123(3) Uani 0.511(17) 1 d D U P B 1
C2 C 0.5819(4) 0.5825(5) 0.6960(4) 0.0719(13) Uani 1 1 d . . . . .
F3 F 0.5423(13) 0.672(2) 0.8120(8) 0.141(4) Uani 0.511(17) 1 d D U P B 1
C3 C 0.6792(4) 0.5969(6) 0.7320(4) 0.0789(14) Uani 1 1 d . . . . .
H3 H 0.705367 0.660605 0.775670 0.095 Uiso 1 1 calc R . . . .
C4 C 0.5420(4) 0.4868(7) 0.6300(4) 0.0860(16) Uani 1 1 d . . . . .
H4 H 0.475247 0.476895 0.604705 0.103 Uiso 1 1 calc R . . . .
C5 C 0.7389(4) 0.5209(5) 0.7061(4) 0.0739(13) Uani 1 1 d . . . . .
H5 H 0.805508 0.532835 0.731283 0.089 Uiso 1 1 calc R . . . .
C6 C 0.6009(4) 0.4079(7) 0.6026(4) 0.0817(15) Uani 1 1 d . . . . .
H6 H 0.575214 0.344147 0.558904 0.098 Uiso 1 1 calc R . . . .
C7 C 0.7009(3) 0.4259(4) 0.6423(3) 0.0614(11) Uani 1 1 d . . . . .
O5 O 0.9736(5) 0.3392(7) 0.6822(4) 0.147(2) Uani 1 1 d D U . . .
O6 O 0.8857(7) 0.2589(9) 0.7916(5) 0.173(3) Uani 1 1 d D U . . .
O7 O 0.7741(8) 0.0732(11) 0.6960(6) 0.220(4) Uani 1 1 d D U . . .
C8 C 0.7214(8) 0.0887(10) 0.4464(6) 0.141(3) Uani 1 1 d D U . . .
H8A H 0.686797 0.013932 0.409457 0.169 Uiso 1 1 calc R . . . .
H8B H 0.712375 0.171063 0.411718 0.169 Uiso 1 1 calc R . . . .
O8 O 0.6765(5) 0.1133(6) 0.5124(5) 0.140(2) Uani 1 1 d D U . . .
C9 C 0.8178(7) 0.0568(10) 0.4791(6) 0.146(3) Uani 1 1 d D U . . .
H9A H 0.841699 0.038697 0.434224 0.175 Uiso 1 1 calc R . . . .
H9B H 0.830132 -0.023279 0.516077 0.175 Uiso 1 1 calc R . . . .
O9 O 0.8633(4) 0.1840(6) 0.5281(4) 0.1256(18) Uani 1 1 d D U . . .
C10 C 0.9728(5) 0.1813(11) 0.5629(6) 0.143(3) Uani 1 1 d D U . . .
H10A H 0.995911 0.100689 0.598789 0.172 Uiso 1 1 calc R . . . .
H10B H 0.995600 0.175341 0.516426 0.172 Uiso 1 1 calc R . . . .
C11 C 1.0115(8) 0.3099(12) 0.6135(7) 0.160(4) Uani 1 1 d D U . . .
H11A H 1.081303 0.302747 0.639179 0.193 Uiso 1 1 calc R . . . .
H11B H 0.996247 0.387967 0.574860 0.193 Uiso 1 1 calc R . . . .
C12 C 1.0252(7) 0.2598(13) 0.7618(7) 0.159(4) Uani 1 1 d D U . . .
H12A H 1.094202 0.274819 0.778989 0.191 Uiso 1 1 calc R . . . .
H12B H 1.012965 0.162014 0.750371 0.191 Uiso 1 1 calc R . . . .
C13 C 0.9943(8) 0.3008(15) 0.8346(6) 0.215(5) Uani 1 1 d D U . . .
H13A H 1.002468 0.398828 0.846958 0.258 Uiso 1 1 calc R . . . .
H13B H 1.027822 0.248039 0.885798 0.258 Uiso 1 1 calc R . . . .
C14 C 0.8673(11) 0.1435(15) 0.8484(7) 0.239(6) Uani 1 1 d D U . . .
H14A H 0.913889 0.068675 0.861123 0.287 Uiso 1 1 calc R . . . .
H14B H 0.862541 0.178906 0.900193 0.287 Uiso 1 1 calc R . . . .
C15 C 0.7699(9) 0.1062(15) 0.7809(7) 0.206(5) Uani 1 1 d D U . . .
H15A H 0.743956 0.026916 0.800265 0.247 Uiso 1 1 calc R . . . .
H15B H 0.725733 0.182746 0.774335 0.247 Uiso 1 1 calc R . . . .
C16 C 0.6720(8) 0.0294(17) 0.6443(7) 0.187(4) Uani 1 1 d D U . . .
H16A H 0.628451 0.106588 0.637994 0.224 Uiso 1 1 calc R . . . .
H16B H 0.652882 -0.044545 0.673307 0.224 Uiso 1 1 calc R . . . .
C17 C 0.6651(9) -0.0210(11) 0.5553(6) 0.183(4) Uani 1 1 d D U . . .
H17A H 0.716376 -0.085901 0.559802 0.219 Uiso 1 1 calc R . . . .
H17B H 0.603150 -0.064181 0.524586 0.219 Uiso 1 1 calc R . . . .
O1A O 0.7659(11) 0.6983(14) 0.4047(8) 0.139(5) Uani 0.477(9) 1 d D U P A 2
O2A O 0.7350(12) 0.7065(14) 0.5254(9) 0.166(5) Uani 0.477(9) 1 d D U P A 2
O3A O 0.7169(9) 0.5077(12) 0.4518(8) 0.118(4) Uani 0.477(9) 1 d D U P A 2
O4A O 0.8650(9) 0.5891(15) 0.5230(10) 0.171(5) Uani 0.477(9) 1 d D U P A 2
F3A F 0.5165(12) 0.6129(15) 0.7993(9) 0.120(3) Uani 0.489(17) 1 d D U P B 2
F2A F 0.4284(10) 0.6790(18) 0.6637(11) 0.150(5) Uani 0.489(17) 1 d D U P B 2
F1A F 0.5604(12) 0.7936(12) 0.7524(13) 0.137(4) Uani 0.489(17) 1 d D U P B 2


_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
Cl1 O1 1.307(10) . ?
Cl1 O2 1.405(10) . ?
Cl1 O3 1.338(9) . ?
Cl1 O4 1.413(10) . ?
Cl1 O1A 1.380(12) . ?
Cl1 O2A 1.317(11) . ?
Cl1 O3A 1.467(10) . ?
Cl1 O4A 1.362(12) . ?
C1 F1 1.341(10) . ?
C1 F2 1.374(11) . ?
C1 C2 1.460(9) . ?
C1 F3 1.365(12) . ?
C1 F3A 1.356(11) . ?
C1 F2A 1.384(11) . ?
C1 F1A 1.378(11) . ?
N1 C7 1.455(6) . ?
C2 C3 1.355(8) . ?
C2 C4 1.404(9) . ?
C3 C5 1.350(8) . ?
C4 C6 1.369(9) . ?
C5 C7 1.371(7) . ?
C6 C7 1.399(7) . ?
O5 C11 1.501(8) . ?
O5 C12 1.494(8) . ?
O6 C13 1.561(8) . ?
O6 C14 1.565(9) . ?
O7 C15 1.499(9) . ?
O7 C16 1.508(9) . ?
C8 O8 1.522(8) . ?
C8 C9 1.369(14) . ?
O8 C17 1.530(8) . ?
C9 O9 1.499(7) . ?
O9 C10 1.516(7) . ?
C10 C11 1.500(8) . ?
C12 C13 1.522(9) . ?
C14 C15 1.520(9) . ?
C16 C17 1.552(8) . ?

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
O1 Cl1 O2 111.6(6) . . ?
O1 Cl1 O3 115.1(6) . . ?
O1 Cl1 O4 109.8(6) . . ?
O2 Cl1 O4 102.9(6) . . ?
O3 Cl1 O2 108.8(6) . . ?
O3 Cl1 O4 107.9(5) . . ?
O1A Cl1 O3A 103.6(6) . . ?
O2A Cl1 O1A 113.9(6) . . ?
O2A Cl1 O3A 108.0(6) . . ?
O2A Cl1 O4A 115.0(6) . . ?
O4A Cl1 O1A 111.2(7) . . ?
O4A Cl1 O3A 104.0(6) . . ?
F1 C1 F2 105.0(9) . . ?
F1 C1 C2 112.6(7) . . ?
F1 C1 F3 103.9(10) . . ?
F2 C1 C2 112.0(8) . . ?
F3 C1 F2 104.6(10) . . ?
F3 C1 C2 117.6(9) . . ?
F3A C1 C2 110.9(7) . . ?
F3A C1 F2A 112.2(12) . . ?
F3A C1 F1A 102.0(10) . . ?
F2A C1 C2 110.6(9) . . ?
F1A C1 C2 110.2(8) . . ?
F1A C1 F2A 110.6(10) . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 C4 119.5(5) . . ?
C4 C2 C1 120.6(5) . . ?
C5 C3 C2 121.5(5) . . ?
C6 C4 C2 120.2(5) . . ?
C3 C5 C7 119.6(5) . . ?
C4 C6 C7 118.1(5) . . ?
C5 C7 N1 121.0(4) . . ?
C5 C7 C6 121.1(5) . . ?
C6 C7 N1 117.9(5) . . ?
C12 O5 C11 112.9(8) . . ?
C13 O6 C14 106.7(6) . . ?
C15 O7 C16 102.9(9) . . ?
C9 C8 O8 114.8(8) . . ?
C8 O8 C17 112.0(6) . . ?
C8 C9 O9 103.2(8) . . ?
C9 O9 C10 113.6(5) . . ?
C11 C10 O9 109.7(7) . . ?
O5 C11 C10 115.2(7) . . ?
O5 C12 C13 112.9(8) . . ?
C12 C13 O6 97.4(8) . . ?
C15 C14 O6 92.5(8) . . ?
O7 C15 C14 113.8(9) . . ?
O7 C16 C17 110.0(7) . . ?
O8 C17 C16 102.5(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc2lv8f5
_database_code_depnum_ccdc_archive 'CCDC 2408527'
loop_
_audit_author_name
_audit_author_address
'Feiyan Liu'
;Nanchang University
China
;
_audit_update_record             
;
2024-12-09 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 O5, F6 P, C7 H7 F3 N'
_chemical_formula_sum            'C17 H27 F9 N O5 P'
_chemical_formula_weight         527.37
_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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.5818(4)
_cell_length_b                   15.9181(6)
_cell_length_c                   13.8015(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.642(3)
_cell_angle_gamma                90
_cell_volume                     2320.06(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12077
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.1190
_cell_measurement_theta_min      2.9510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088.0
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28272
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.838
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4128
_reflns_number_total             6169
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.191
_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)+(0.0885P)²+2.0169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2116
_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,H,H) groups
2. Restrained distances
 P1-F4 \\sim P1-F5 \\sim P1-F2 \\sim P1-F3 \\sim P1-F1 \\sim P1-F6
 with sigma of 0.02
 P1-F4A \\sim P1-F5A \\sim P1-F2A \\sim P1-F3A \\sim P1-F1A \\sim P1-F6A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6A \\sim P1 \\sim F6 \\sim F4 \\sim F4A \\sim F5 \\sim F5A \\sim F1 \\sim F1A
\\sim F3A \\sim F3 \\sim F2A \\sim F2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(F6A) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F4A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F1)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F3) \\sim Ueq,
Uanis(F2A) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(F6A)=Sof(F4A)=Sof(F5A)=Sof(F1A)=Sof(F3A)=Sof(F2A)=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F2)=Sof(F4)=Sof(F3)=Sof(F1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C1(H1A,H1B), C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C15(H15), C13(H13)
5.c Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P1 P 0.75975(8) 0.32082(7) 0.42612(6) 0.0647(3) Uani 1 1 d D U . . .
O2 O 0.79158(18) 0.32677(10) 0.77443(14) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.53548(18) 0.35178(12) 0.70024(14) 0.0446(4) Uani 1 1 d . . . . .
O3 O 0.96403(19) 0.45670(11) 0.76052(15) 0.0455(5) Uani 1 1 d . . . . .
O4 O 0.7797(2) 0.55764(12) 0.84328(14) 0.0483(5) Uani 1 1 d . . . . .
O5 O 0.5277(2) 0.51247(13) 0.77977(16) 0.0515(5) Uani 1 1 d . . . . .
N1 N 0.7730(2) -0.02747(12) 0.84594(14) 0.0350(4) Uani 1 1 d . . . . .
H1C H 0.700295 -0.033965 0.807850 0.042 Uiso 1 1 calc GR . . . .
H1D H 0.782219 -0.071394 0.887998 0.042 Uiso 1 1 calc GR . . . .
H1E H 0.840206 -0.025872 0.807950 0.042 Uiso 1 1 calc GR . . . .
F8 F 0.6828(3) 0.33661(14) 1.00722(17) 0.1012(10) Uani 1 1 d . . . . .
F9 F 0.6913(4) 0.27181(16) 1.13623(18) 0.1202(12) Uani 1 1 d . . . . .
C11 C 0.7672(2) 0.05090(14) 0.90055(15) 0.0299(5) Uani 1 1 d . . . . .
C16 C 0.6520(2) 0.07890(16) 0.92913(18) 0.0370(5) Uani 1 1 d . . . . .
H16 H 0.577120 0.047414 0.913944 0.044 Uiso 1 1 calc R . . . .
C12 C 0.8774(2) 0.09483(16) 0.92261(18) 0.0361(5) Uani 1 1 d . . . . .
H12 H 0.956132 0.074200 0.903061 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6471(2) 0.15316(17) 0.98000(19) 0.0392(6) Uani 1 1 d . . . . .
H15 H 0.568476 0.173248 1.000258 0.047 Uiso 1 1 calc R . . . .
C13 C 0.8720(2) 0.16954(16) 0.97370(19) 0.0395(5) Uani 1 1 d . . . . .
H13 H 0.947041 0.200726 0.989493 0.047 Uiso 1 1 calc R . . . .
C14 C 0.7567(2) 0.19830(15) 1.00148(18) 0.0363(5) Uani 1 1 d . . . . .
F7 F 0.8566(3) 0.3114(2) 1.0816(3) 0.160(2) Uani 1 1 d . . . . .
F5 F 0.6932(12) 0.2726(8) 0.3472(10) 0.113(4) Uani 0.334(4) 1 d D U P A 1
F6 F 0.8447(12) 0.3828(7) 0.3835(8) 0.080(3) Uani 0.334(4) 1 d D U P A 1
C4 C 0.7094(3) 0.26130(16) 0.7399(2) 0.0445(6) Uani 1 1 d . . . . .
H4A H 0.734168 0.207768 0.772326 0.053 Uiso 1 1 calc R . . . .
H4B H 0.715216 0.254069 0.669107 0.053 Uiso 1 1 calc R . . . .
C17 C 0.7482(3) 0.27926(19) 1.0553(2) 0.0512(7) Uani 1 1 d . . . . .
C3 C 0.5777(3) 0.28347(18) 0.7611(2) 0.0490(7) Uani 1 1 d . . . . .
H3A H 0.521579 0.234338 0.749012 0.059 Uiso 1 1 calc R . . . .
H3B H 0.574769 0.299714 0.830196 0.059 Uiso 1 1 calc R . . . .
F2 F 0.6782(8) 0.3343(8) 0.5106(5) 0.092(2) Uani 0.334(4) 1 d D U P A 1
C5 C 0.9203(3) 0.31041(17) 0.7580(2) 0.0491(7) Uani 1 1 d . . . . .
H5A H 0.932420 0.309677 0.687486 0.059 Uiso 1 1 calc R . . . .
H5B H 0.945950 0.255081 0.785497 0.059 Uiso 1 1 calc R . . . .
C6 C 0.9985(3) 0.37860(18) 0.8063(3) 0.0564(8) Uani 1 1 d . . . . .
H6A H 0.982925 0.381094 0.876259 0.068 Uiso 1 1 calc R . . . .
H6B H 1.089569 0.367221 0.800083 0.068 Uiso 1 1 calc R . . . .
C7 C 0.9943(3) 0.52802(19) 0.8194(2) 0.0542(7) Uani 1 1 d . . . . .
H7A H 0.998769 0.578237 0.777409 0.065 Uiso 1 1 calc R . . . .
H7B H 1.078704 0.519828 0.853210 0.065 Uiso 1 1 calc R . . . .
C8 C 0.8991(3) 0.5429(2) 0.8928(2) 0.0591(8) Uani 1 1 d . . . . .
H8A H 0.894295 0.493323 0.935657 0.071 Uiso 1 1 calc R . . . .
H8B H 0.924274 0.592147 0.933408 0.071 Uiso 1 1 calc R . . . .
C1 C 0.4439(3) 0.4495(2) 0.8103(3) 0.0593(8) Uani 1 1 d . . . . .
H1A H 0.362973 0.475113 0.827256 0.071 Uiso 1 1 calc R . . . .
H1B H 0.481882 0.420067 0.868301 0.071 Uiso 1 1 calc R . . . .
C2 C 0.4213(3) 0.3890(2) 0.7283(3) 0.0585(8) Uani 1 1 d . . . . .
H2A H 0.363155 0.344260 0.748011 0.070 Uiso 1 1 calc R . . . .
H2B H 0.379659 0.418785 0.671978 0.070 Uiso 1 1 calc R . . . .
C9 C 0.6793(4) 0.5592(2) 0.9070(2) 0.0607(8) Uani 1 1 d . . . . .
H9A H 0.695044 0.603439 0.956738 0.073 Uiso 1 1 calc R . . . .
H9B H 0.673840 0.504445 0.940527 0.073 Uiso 1 1 calc R . . . .
F4 F 0.6931(9) 0.4089(7) 0.3863(9) 0.122(3) Uani 0.334(4) 1 d D U P A 1
C10 C 0.5584(4) 0.5766(2) 0.8489(3) 0.0645(9) Uani 1 1 d . . . . .
H10A H 0.488885 0.581774 0.893279 0.077 Uiso 1 1 calc R . . . .
H10B H 0.565741 0.630878 0.814665 0.077 Uiso 1 1 calc R . . . .
F3 F 0.8595(6) 0.3912(6) 0.4859(7) 0.086(2) Uani 0.334(4) 1 d D U P A 1
F1 F 0.8495(8) 0.2586(6) 0.4782(9) 0.096(3) Uani 0.334(4) 1 d D U P A 1
F6A F 0.8596(7) 0.3508(5) 0.3553(6) 0.116(2) Uani 0.666(4) 1 d D U P A 2
F4A F 0.6707(3) 0.3912(3) 0.4634(4) 0.0908(14) Uani 0.666(4) 1 d D U P A 2
F5A F 0.6598(5) 0.3131(4) 0.3377(3) 0.0907(16) Uani 0.666(4) 1 d D U P A 2
F1A F 0.8413(5) 0.2396(3) 0.4057(5) 0.127(2) Uani 0.666(4) 1 d D U P A 2
F3A F 0.8376(3) 0.3304(4) 0.5275(3) 0.0923(14) Uani 0.666(4) 1 d D U P A 2
F2A F 0.6650(3) 0.2521(2) 0.4812(2) 0.0718(10) Uani 0.666(4) 1 d D U P A 2


_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
P1 F5 1.475(9) . ?
P1 F6 1.482(9) . ?
P1 F2 1.509(6) . ?
P1 F4 1.648(9) . ?
P1 F3 1.714(6) . ?
P1 F1 1.521(7) . ?
P1 F6A 1.559(6) . ?
P1 F4A 1.572(4) . ?
P1 F5A 1.568(4) . ?
P1 F1A 1.590(4) . ?
P1 F3A 1.585(3) . ?
P1 F2A 1.696(3) . ?
O2 C4 1.420(3) . ?
O2 C5 1.419(3) . ?
O1 C3 1.429(3) . ?
O1 C2 1.422(4) . ?
O3 C6 1.431(3) . ?
O3 C7 1.421(3) . ?
O4 C8 1.417(4) . ?
O4 C9 1.422(4) . ?
O5 C1 1.420(4) . ?
O5 C10 1.421(4) . ?
N1 C11 1.461(3) . ?
F8 C17 1.302(4) . ?
F9 C17 1.308(4) . ?
C11 C16 1.379(3) . ?
C11 C12 1.377(3) . ?
C16 C15 1.378(4) . ?
C12 C13 1.386(3) . ?
C15 C14 1.380(4) . ?
C13 C14 1.380(4) . ?
C14 C17 1.493(3) . ?
F7 C17 1.287(4) . ?
C4 C3 1.484(4) . ?
C5 C6 1.496(4) . ?
C7 C8 1.492(5) . ?
C1 C2 1.493(5) . ?
C9 C10 1.492(5) . ?

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
F5 P1 F6 109.1(7) . . ?
F5 P1 F2 112.0(7) . . ?
F5 P1 F4 91.3(6) . . ?
F5 P1 F3 161.1(7) . . ?
F5 P1 F1 105.3(7) . . ?
F6 P1 F2 127.1(6) . . ?
F6 P1 F4 63.8(7) . . ?
F6 P1 F3 52.0(6) . . ?
F6 P1 F1 104.2(6) . . ?
F2 P1 F4 83.3(6) . . ?
F2 P1 F3 84.3(5) . . ?
F2 P1 F1 95.6(6) . . ?
F4 P1 F3 80.9(5) . . ?
F1 P1 F4 162.3(6) . . ?
F1 P1 F3 81.4(5) . . ?
F6A P1 F4A 115.6(4) . . ?
F6A P1 F5A 89.2(4) . . ?
F6A P1 F1A 74.9(4) . . ?
F6A P1 F3A 100.9(4) . . ?
F6A P1 F2A 157.2(3) . . ?
F4A P1 F1A 169.0(3) . . ?
F4A P1 F3A 86.1(3) . . ?
F4A P1 F2A 86.0(2) . . ?
F5A P1 F4A 85.5(3) . . ?
F5A P1 F1A 98.4(3) . . ?
F5A P1 F3A 168.9(3) . . ?
F5A P1 F2A 84.8(3) . . ?
F1A P1 F2A 84.1(2) . . ?
F3A P1 F1A 88.7(3) . . ?
F3A P1 F2A 87.4(2) . . ?
C5 O2 C4 112.7(2) . . ?
C2 O1 C3 113.4(2) . . ?
C7 O3 C6 113.6(2) . . ?
C8 O4 C9 112.5(2) . . ?
C1 O5 C10 115.4(2) . . ?
C16 C11 N1 119.4(2) . . ?
C12 C11 N1 119.0(2) . . ?
C12 C11 C16 121.6(2) . . ?
C15 C16 C11 119.1(2) . . ?
C11 C12 C13 119.1(2) . . ?
C16 C15 C14 119.9(2) . . ?
C14 C13 C12 119.5(2) . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 C17 118.7(2) . . ?
C13 C14 C17 120.4(2) . . ?
O2 C4 C3 108.8(2) . . ?
F8 C17 F9 103.9(3) . . ?
F8 C17 C14 113.5(2) . . ?
F9 C17 C14 113.1(3) . . ?
F7 C17 F8 107.5(3) . . ?
F7 C17 F9 104.2(3) . . ?
F7 C17 C14 113.8(3) . . ?
O1 C3 C4 109.1(2) . . ?
O2 C5 C6 107.8(2) . . ?
O3 C6 C5 108.4(2) . . ?
O3 C7 C8 112.2(3) . . ?
O4 C8 C7 108.6(2) . . ?
O5 C1 C2 107.7(3) . . ?
O1 C2 C1 112.1(3) . . ?
O4 C9 C10 108.6(3) . . ?
O5 C10 C9 112.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
