# 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_tx75
_database_code_depnum_ccdc_archive 'CCDC 2106285'
loop_
_audit_author_name
_audit_author_address
'Zetong Ma'
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H15 F14 N2 O5 P'
_chemical_formula_weight         876.49

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   17.4624(4)
_cell_length_b                   9.90830(10)
_cell_length_c                   19.9540(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.936(2)
_cell_angle_gamma                90
_cell_volume                     3302.76(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12518
_cell_measurement_theta_min      2.6500
_cell_measurement_theta_max      74.3980

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.955
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35243
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.645
_diffrn_reflns_theta_max         75.531
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6695
_reflns_number_gt                5304
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+1.5805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6695
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.57141(3) 0.18276(6) 0.74402(2) 0.03251(14) Uani 1 1 d . . . . .
O60 O 0.53213(9) 0.23335(16) 0.79554(7) 0.0383(3) Uani 1 1 d . . . . .
F34 F 0.92907(10) 0.58322(15) 0.70623(10) 0.0638(4) Uani 1 1 d . . . . .
F56 F 0.14038(9) -0.09666(18) 0.53789(9) 0.0632(4) Uani 1 1 d . . . . .
F57 F 0.11810(10) -0.07230(17) 0.42627(9) 0.0649(4) Uani 1 1 d . . . . .
F35 F 0.93219(11) 0.66343(19) 0.60675(9) 0.0680(5) Uani 1 1 d . . . . .
F33 F 0.98372(11) 0.90662(17) 0.67028(11) 0.0722(5) Uani 1 1 d . . . . .
O58 O 0.30471(10) -0.14647(19) 0.61448(8) 0.0488(4) Uani 1 1 d . . . . .
O36 O 0.78777(11) 0.61435(18) 0.74970(9) 0.0507(4) Uani 1 1 d . . . . .
O59 O 0.26526(11) -0.0947(2) 0.38030(8) 0.0567(5) Uani 1 1 d . . . . .
F32 F 0.97902(12) 0.8239(2) 0.76934(9) 0.0756(5) Uani 1 1 d . . . . .
F55 F 0.09375(11) -0.35556(19) 0.52175(10) 0.0786(6) Uani 1 1 d . . . . .
O37 O 0.75592(12) 0.7197(2) 0.52120(10) 0.0571(5) Uani 1 1 d . . . . .
N46 N 0.28360(11) -0.1168(2) 0.49760(9) 0.0405(4) Uani 1 1 d . . . . .
F54 F 0.07764(12) -0.3438(2) 0.40989(11) 0.0826(6) Uani 1 1 d . . . . .
F53 F -0.01842(11) -0.1527(2) 0.50841(12) 0.0846(6) Uani 1 1 d . . . . .
F51 F -0.03724(11) -0.1547(3) 0.39697(11) 0.0893(6) Uani 1 1 d . . . . .
N23 N 0.77661(12) 0.6584(2) 0.63539(10) 0.0431(4) Uani 1 1 d . . . . .
F31 F 1.08694(12) 0.6285(2) 0.75576(15) 0.1040(8) Uani 1 1 d . . . . .
F29 F 1.12707(12) 0.8277(2) 0.75804(15) 0.1010(8) Uani 1 1 d . . . . .
C12 C 0.57709(13) 0.2895(2) 0.62560(10) 0.0340(4) Uani 1 1 d . . . . .
C6 C 0.55435(13) 0.3405(2) 0.50001(10) 0.0369(5) Uani 1 1 d . . . . .
F52 F -0.05855(13) -0.3327(3) 0.44986(15) 0.1076(8) Uani 1 1 d . . . . .
C13 C 0.61490(13) 0.3059(2) 0.69659(10) 0.0349(4) Uani 1 1 d . . . . .
C3 C 0.51472(13) 0.1895(2) 0.60754(10) 0.0336(4) Uani 1 1 d . . . . .
C39 C 0.36442(13) 0.0442(2) 0.45444(10) 0.0383(5) Uani 1 1 d . . . . .
C11 C 0.59570(13) 0.3644(2) 0.57247(10) 0.0355(5) Uani 1 1 d . . . . .
C2 C 0.50095(12) 0.1210(2) 0.66319(10) 0.0339(4) Uani 1 1 d . . . . .
C38 C 0.40862(13) 0.0720(2) 0.52443(10) 0.0357(5) Uani 1 1 d . . . . .
C14 C 0.64420(13) 0.0535(2) 0.77759(10) 0.0347(4) Uani 1 1 d . . . . .
C4 C 0.47072(12) 0.1677(2) 0.53712(10) 0.0340(4) Uani 1 1 d . . . . .
C10 C 0.65585(13) 0.4624(2) 0.59392(11) 0.0361(5) Uani 1 1 d . . . . .
C21 C 0.69395(13) 0.4819(2) 0.66663(11) 0.0372(5) Uani 1 1 d . . . . .
C44 C 0.39164(13) 0.0063(2) 0.58169(10) 0.0359(5) Uani 1 1 d . . . . .
C45 C 0.32475(13) -0.0903(2) 0.56827(11) 0.0383(5) Uani 1 1 d . . . . .
C43 C 0.43750(13) 0.0297(2) 0.65047(10) 0.0359(5) Uani 1 1 d . . . . .
H43 H 0.426003 -0.014893 0.687411 0.043 Uiso 1 1 calc R U . . .
C19 C 0.61855(14) -0.0803(2) 0.77769(11) 0.0400(5) Uani 1 1 d . . . . .
H19 H 0.564813 -0.101465 0.757825 0.048 Uiso 1 1 calc R U . . .
C24 C 0.67464(13) 0.4049(2) 0.71740(10) 0.0366(5) Uani 1 1 d . . . . .
H24 H 0.700915 0.418602 0.764615 0.044 Uiso 1 1 calc R U . . .
F30 F 1.09202(14) 0.7216(3) 0.66200(13) 0.1165(9) Uani 1 1 d . . . . .
C9 C 0.67691(14) 0.5398(2) 0.54226(11) 0.0394(5) Uani 1 1 d . . . . .
C42 C 0.30101(14) -0.0587(3) 0.43929(11) 0.0425(5) Uani 1 1 d . . . . .
C5 C 0.48966(13) 0.2392(2) 0.48174(10) 0.0367(5) Uani 1 1 d . . . . .
C40 C 0.38330(14) 0.1120(3) 0.40076(11) 0.0423(5) Uani 1 1 d . . . . .
H40 H 0.354600 0.092779 0.354661 0.051 Uiso 1 1 calc R U . . .
C41 C 0.44422(14) 0.2085(3) 0.41372(11) 0.0412(5) Uani 1 1 d . . . . .
H41 H 0.454576 0.253012 0.376250 0.049 Uiso 1 1 calc R U . . .
C7 C 0.57825(15) 0.4169(3) 0.45099(11) 0.0425(5) Uani 1 1 d . . . . .
H7 H 0.553958 0.402502 0.403470 0.051 Uiso 1 1 calc R U . . .
C22 C 0.75594(14) 0.5879(2) 0.68880(12) 0.0406(5) Uani 1 1 d . . . . .
C18 C 0.67203(15) -0.1804(2) 0.80682(13) 0.0448(5) Uani 1 1 d . . . . .
H18 H 0.654702 -0.269353 0.805623 0.054 Uiso 1 1 calc R U . . .
C20 C 0.73851(15) 0.6458(3) 0.56290(12) 0.0442(5) Uani 1 1 d . . . . .
C8 C 0.63810(15) 0.5147(3) 0.47201(12) 0.0434(5) Uani 1 1 d . . . . .
H8 H 0.652395 0.564532 0.438004 0.052 Uiso 1 1 calc R U . . .
C17 C 0.75176(15) -0.1495(3) 0.83802(13) 0.0472(6) Uani 1 1 d . . . . .
H17 H 0.787892 -0.217331 0.858285 0.057 Uiso 1 1 calc R U . . .
C25 C 0.83948(15) 0.7605(2) 0.65808(14) 0.0470(6) Uani 1 1 d . . . . .
H25A H 0.836684 0.800923 0.701579 0.056 Uiso 1 1 calc R U . . .
H25B H 0.831033 0.831219 0.623055 0.056 Uiso 1 1 calc R U . . .
C26 C 0.92155(16) 0.6985(2) 0.66878(13) 0.0466(6) Uani 1 1 d . . . . .
C48 C 0.14004(15) -0.1631(3) 0.47848(12) 0.0455(5) Uani 1 1 d . . . . .
C15 C 0.72462(15) 0.0831(3) 0.80838(14) 0.0500(6) Uani 1 1 d . . . . .
H15 H 0.742793 0.171339 0.808328 0.060 Uiso 1 1 calc R U . . .
C47 C 0.22166(14) -0.2208(3) 0.48398(13) 0.0457(5) Uani 1 1 d . . . . .
H47A H 0.235451 -0.286833 0.521498 0.055 Uiso 1 1 calc R U . . .
H47B H 0.219831 -0.266924 0.440649 0.055 Uiso 1 1 calc R U . . .
C16 C 0.77739(16) -0.0180(3) 0.83896(16) 0.0567(7) Uani 1 1 d . . . . .
H16 H 0.830860 0.002869 0.860453 0.068 Uiso 1 1 calc R U . . .
C50 C -0.01174(18) -0.2264(4) 0.45542(19) 0.0696(9) Uani 1 1 d . . . . .
C27 C 0.98984(17) 0.7928(3) 0.70734(14) 0.0507(6) Uani 1 1 d . . . . .
C28 C 1.07495(19) 0.7411(3) 0.72118(18) 0.0625(7) Uani 1 1 d . . . . .
C49 C 0.07502(17) -0.2719(3) 0.46618(14) 0.0560(7) Uani 1 1 d . . . . .


_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 O60 1.4797(15) . ?
P1 C14 1.792(2) . ?
P1 C2 1.826(2) . ?
P1 C13 1.839(2) . ?
F34 C26 1.350(3) . ?
F56 C48 1.355(3) . ?
F57 C48 1.345(3) . ?
F35 C26 1.349(3) . ?
F33 C27 1.336(3) . ?
O58 C45 1.213(3) . ?
O36 C22 1.208(3) . ?
O59 C42 1.214(3) . ?
F32 C27 1.341(3) . ?
F55 C49 1.346(3) . ?
O37 C20 1.212(3) . ?
N46 C45 1.408(3) . ?
N46 C42 1.408(3) . ?
N46 C47 1.462(3) . ?
F54 C49 1.342(3) . ?
F53 C50 1.318(4) . ?
F51 C50 1.327(4) . ?
N23 C22 1.407(3) . ?
N23 C20 1.410(3) . ?
N23 C25 1.464(3) . ?
F31 C28 1.297(4) . ?
F29 C28 1.310(4) . ?
C12 C13 1.387(3) . ?
C12 C11 1.408(3) . ?
C12 C3 1.439(3) . ?
C6 C7 1.393(3) . ?
C6 C11 1.435(3) . ?
C6 C5 1.475(3) . ?
F52 C50 1.318(4) . ?
C13 C24 1.403(3) . ?
C3 C2 1.381(3) . ?
C3 C4 1.408(3) . ?
C39 C40 1.383(3) . ?
C39 C38 1.412(3) . ?
C39 C42 1.470(4) . ?
C11 C10 1.402(3) . ?
C2 C43 1.395(3) . ?
C38 C4 1.406(3) . ?
C38 C44 1.420(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.399(3) . ?
C4 C5 1.430(3) . ?
C10 C9 1.417(3) . ?
C10 C21 1.422(3) . ?
C21 C24 1.386(3) . ?
C21 C22 1.480(3) . ?
C44 C43 1.392(3) . ?
C44 C45 1.473(3) . ?
C19 C18 1.370(3) . ?
F30 C28 1.314(4) . ?
C9 C8 1.390(3) . ?
C9 C20 1.474(4) . ?
C5 C41 1.392(3) . ?
C40 C41 1.397(4) . ?
C7 C8 1.397(4) . ?
C18 C17 1.384(4) . ?
C17 C16 1.376(4) . ?
C25 C26 1.516(4) . ?
C26 C27 1.534(4) . ?
C48 C47 1.510(4) . ?
C48 C49 1.532(4) . ?
C15 C16 1.377(4) . ?
C50 C49 1.535(5) . ?
C27 C28 1.519(4) . ?

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
O60 P1 C14 113.86(9) . . ?
O60 P1 C2 113.44(9) . . ?
C14 P1 C2 108.22(10) . . ?
O60 P1 C13 118.51(10) . . ?
C14 P1 C13 108.22(10) . . ?
C2 P1 C13 92.34(9) . . ?
C45 N46 C42 125.6(2) . . ?
C45 N46 C47 116.84(19) . . ?
C42 N46 C47 117.44(19) . . ?
C22 N23 C20 125.8(2) . . ?
C22 N23 C25 116.3(2) . . ?
C20 N23 C25 117.7(2) . . ?
C13 C12 C11 124.1(2) . . ?
C13 C12 C3 115.92(19) . . ?
C11 C12 C3 119.93(19) . . ?
C7 C6 C11 116.9(2) . . ?
C7 C6 C5 124.08(19) . . ?
C11 C6 C5 119.06(19) . . ?
C12 C13 C24 118.4(2) . . ?
C12 C13 P1 107.61(16) . . ?
C24 C13 P1 133.97(15) . . ?
C2 C3 C4 123.7(2) . . ?
C2 C3 C12 115.69(18) . . ?
C4 C3 C12 120.58(19) . . ?
C40 C39 C38 119.1(2) . . ?
C40 C39 C42 120.84(19) . . ?
C38 C39 C42 120.1(2) . . ?
C10 C11 C12 116.87(19) . . ?
C10 C11 C6 122.29(19) . . ?
C12 C11 C6 120.8(2) . . ?
C3 C2 C43 119.17(19) . . ?
C3 C2 P1 108.38(16) . . ?
C43 C2 P1 132.30(16) . . ?
C4 C38 C39 118.7(2) . . ?
C4 C38 C44 119.68(18) . . ?
C39 C38 C44 121.6(2) . . ?
C15 C14 C19 118.8(2) . . ?
C15 C14 P1 121.95(18) . . ?
C19 C14 P1 119.04(16) . . ?
C38 C4 C3 116.80(19) . . ?
C38 C4 C5 122.31(18) . . ?
C3 C4 C5 120.9(2) . . ?
C11 C10 C9 118.87(19) . . ?
C11 C10 C21 119.46(19) . . ?
C9 C10 C21 121.7(2) . . ?
C24 C21 C10 122.0(2) . . ?
C24 C21 C22 118.98(19) . . ?
C10 C21 C22 119.1(2) . . ?
C43 C44 C38 121.5(2) . . ?
C43 C44 C45 119.03(19) . . ?
C38 C44 C45 119.50(19) . . ?
O58 C45 N46 120.0(2) . . ?
O58 C45 C44 123.31(19) . . ?
N46 C45 C44 116.69(19) . . ?
C44 C43 C2 119.0(2) . . ?
C18 C19 C14 120.5(2) . . ?
C21 C24 C13 119.12(19) . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 C20 120.7(2) . . ?
C10 C9 C20 120.4(2) . . ?
O59 C42 N46 120.5(2) . . ?
O59 C42 C39 123.1(2) . . ?
N46 C42 C39 116.37(18) . . ?
C41 C5 C4 116.8(2) . . ?
C41 C5 C6 124.6(2) . . ?
C4 C5 C6 118.62(18) . . ?
C39 C40 C41 122.0(2) . . ?
C5 C41 C40 121.1(2) . . ?
C6 C7 C8 121.1(2) . . ?
O36 C22 N23 120.6(2) . . ?
O36 C22 C21 122.4(2) . . ?
N23 C22 C21 116.9(2) . . ?
C19 C18 C17 120.2(2) . . ?
O37 C20 N23 120.9(2) . . ?
O37 C20 C9 123.2(2) . . ?
N23 C20 C9 115.9(2) . . ?
C9 C8 C7 121.9(2) . . ?
C16 C17 C18 119.8(2) . . ?
N23 C25 C26 110.9(2) . . ?
F35 C26 F34 105.8(2) . . ?
F35 C26 C25 110.6(2) . . ?
F34 C26 C25 110.9(2) . . ?
F35 C26 C27 108.8(2) . . ?
F34 C26 C27 107.5(2) . . ?
C25 C26 C27 112.9(2) . . ?
F57 C48 F56 106.3(2) . . ?
F57 C48 C47 111.1(2) . . ?
F56 C48 C47 110.93(19) . . ?
F57 C48 C49 108.41(19) . . ?
F56 C48 C49 107.2(2) . . ?
C47 C48 C49 112.6(2) . . ?
C16 C15 C14 120.1(2) . . ?
N46 C47 C48 112.2(2) . . ?
C17 C16 C15 120.6(2) . . ?
F52 C50 F53 108.2(3) . . ?
F52 C50 F51 108.2(3) . . ?
F53 C50 F51 108.9(3) . . ?
F52 C50 C49 109.9(3) . . ?
F53 C50 C49 111.4(2) . . ?
F51 C50 C49 110.2(3) . . ?
F33 C27 F32 107.9(2) . . ?
F33 C27 C28 107.6(2) . . ?
F32 C27 C28 107.6(2) . . ?
F33 C27 C26 108.1(2) . . ?
F32 C27 C26 107.8(2) . . ?
C28 C27 C26 117.5(2) . . ?
F31 C28 F29 106.7(3) . . ?
F31 C28 F30 107.9(3) . . ?
F29 C28 F30 107.4(3) . . ?
F31 C28 C27 112.6(3) . . ?
F29 C28 C27 111.4(3) . . ?
F30 C28 C27 110.6(3) . . ?
F54 C49 F55 107.6(2) . . ?
F54 C49 C48 107.6(2) . . ?
F55 C49 C48 108.1(2) . . ?
F54 C49 C50 108.2(2) . . ?
F55 C49 C50 106.8(3) . . ?
C48 C49 C50 118.1(2) . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_mx7527e
_database_code_depnum_ccdc_archive 'CCDC 2106293'
loop_
_audit_author_name
_audit_author_address
'Zetong Ma'
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_date             2018-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H Cl3), C44 H18 F14 N2 O6 P2'
_chemical_formula_sum            'C47 H21 Cl9 F14 N2 O6 P2'
_chemical_formula_weight         1356.65
_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'
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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.0447(12)
_cell_length_b                   5.7951(2)
_cell_length_c                   26.8127(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.674(4)
_cell_angle_gamma                90
_cell_volume                     5272.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10007
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.909
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.70236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19483
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4868
_reflns_number_total             6054
_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 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 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         1.142
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.060
_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)+(0.1532P)²+17.6398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 P1, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F5, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: C24(0.5) H24(0.5)
4.a Riding coordinates:
 C24(H24)
4.b Ternary CH refined with riding coordinates:
 C23(H23)
4.c Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 -0.4541(3) 0.250000 0.0611(4) Uani 1 2 d S T P . .
Cl2 Cl 0.45758(4) -0.0214(2) 0.23956(5) 0.0637(4) Uani 1 1 d . . . . .
C24 C 0.4969(3) -0.1686(13) 0.2708(3) 0.0451(17) Uani 0.5 1 d . . . . .
H24 H 0.493517 -0.169127 0.306041 0.054 Uiso 0.5 1 d R . . . .
Cl3 Cl 0.63679(7) 1.4949(4) 0.55602(9) 0.1121(7) Uani 1 1 d . . . . .
Cl4 Cl 0.69250(13) 1.1424(6) 0.55619(17) 0.2027(18) Uani 1 1 d . . . . .
Cl5 Cl 0.70899(14) 1.5558(7) 0.50743(15) 0.210(2) Uani 1 1 d . . . . .
C23 C 0.6738(2) 1.3662(13) 0.5228(3) 0.093(2) Uani 1 1 d . . . . .
H23 H 0.660847 1.304203 0.491220 0.111 Uiso 1 1 calc R . . . .
P1 P 0.46647(3) 0.06363(16) 0.40467(3) 0.0370(3) Uani 1 1 d . U . . .
F1 F 0.68270(11) 0.5786(8) 0.3585(2) 0.1204(17) Uani 1 1 d . . . . .
F2 F 0.69727(11) 0.8867(12) 0.39869(13) 0.141(2) Uani 1 1 d . . . . .
F3 F 0.69444(14) 0.7727(15) 0.27274(16) 0.169(3) Uani 1 1 d . . . . .
F4 F 0.70674(14) 1.0947(9) 0.3066(3) 0.149(2) Uani 1 1 d . . . . .
F5 F 0.75627(16) 0.5842(15) 0.3265(4) 0.204(4) Uani 1 1 d . U . . .
F6 F 0.77133(16) 0.8625(17) 0.2867(3) 0.191(3) Uani 1 1 d . . . . .
F7 F 0.76946(15) 0.859(2) 0.3645(3) 0.272(6) Uani 1 1 d . . . . .
O1 O 0.59907(9) 0.5132(7) 0.32194(11) 0.0603(8) Uani 1 1 d . . . . .
O2 O 0.62706(10) 1.1191(6) 0.42787(11) 0.0590(8) Uani 1 1 d . . . . .
O3 O 0.47730(9) -0.1777(5) 0.39453(11) 0.0532(7) Uani 1 1 d . . . . .
N1 N 0.61283(9) 0.8121(7) 0.37583(11) 0.0476(8) Uani 1 1 d . . . . .
C1 C 0.59208(11) 0.6108(8) 0.35992(14) 0.0461(9) Uani 1 1 d . . . . .
C2 C 0.56109(10) 0.5341(7) 0.39247(13) 0.0395(8) Uani 1 1 d . . . . .
C3 C 0.53574(10) 0.3526(7) 0.37748(12) 0.0406(8) Uani 1 1 d . . . . .
H3 H 0.538187 0.278497 0.346697 0.049 Uiso 1 1 calc R . . . .
C4 C 0.50647(10) 0.2804(6) 0.40852(12) 0.0387(7) Uani 1 1 d . . . . .
C5 C 0.50483(10) 0.3918(6) 0.45382(12) 0.0357(7) Uani 1 1 d . . . . .
C6 C 0.52986(10) 0.5723(6) 0.46941(12) 0.0363(7) Uani 1 1 d . . . . .
C7 C 0.52563(10) 0.6833(6) 0.51502(11) 0.0351(7) Uani 1 1 d . . . . .
C8 C 0.54832(10) 0.8681(6) 0.53183(12) 0.0364(7) Uani 1 1 d . . . . .
C9 C 0.57646(11) 0.9524(6) 0.50070(13) 0.0404(8) Uani 1 1 d . . . . .
H9 H 0.592241 1.079653 0.510904 0.048 Uiso 1 1 calc R . . . .
C10 C 0.58093(10) 0.8461(7) 0.45431(12) 0.0397(8) Uani 1 1 d . . . . .
C11 C 0.60888(11) 0.9418(7) 0.42021(14) 0.0450(9) Uani 1 1 d . . . . .
C12 C 0.55837(10) 0.6519(7) 0.43847(12) 0.0374(7) Uani 1 1 d . . . . .
C13 C 0.42743(10) 0.1682(6) 0.36172(12) 0.0352(7) Uani 1 1 d . U . . .
C14 C 0.42878(12) 0.3802(7) 0.33707(14) 0.0436(8) Uani 1 1 d . . . . .
H14 H 0.449888 0.482142 0.344689 0.052 Uiso 1 1 calc R . . . .
C15 C 0.39869(14) 0.4390(8) 0.30122(16) 0.0521(10) Uani 1 1 d . . . . .
H15 H 0.399751 0.580011 0.284072 0.062 Uiso 1 1 calc R . . . .
C16 C 0.36748(13) 0.2930(9) 0.29067(16) 0.0566(11) Uani 1 1 d . . . . .
H16 H 0.347423 0.333932 0.266085 0.068 Uiso 1 1 calc R . . . .
C17 C 0.36523(13) 0.0872(9) 0.31571(19) 0.0617(12) Uani 1 1 d . . . . .
H17 H 0.343364 -0.010035 0.308776 0.074 Uiso 1 1 calc R . . . .
C18 C 0.39523(12) 0.0222(8) 0.35131(16) 0.0501(9) Uani 1 1 d . . . . .
H18 H 0.393795 -0.119237 0.368239 0.060 Uiso 1 1 calc R . . . .
C19 C 0.64036(12) 0.9054(9) 0.34169(16) 0.0559(11) Uani 1 1 d . . . . .
H19A H 0.641172 1.073863 0.344716 0.067 Uiso 1 1 calc R . . . .
H19B H 0.630961 0.867143 0.307154 0.067 Uiso 1 1 calc R . . . .
C20 C 0.68228(14) 0.8073(11) 0.35319(19) 0.0679(13) Uani 1 1 d . . . . .
C21 C 0.70956(18) 0.8784(14) 0.3168(3) 0.0895(19) Uani 1 1 d . . . . .
C22 C 0.75301(18) 0.8113(19) 0.3233(3) 0.106(3) 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
Cl1 C24 1.752(7) . ?
Cl1 C24 1.752(7) 2_655 ?
Cl2 C24 1.744(8) . ?
Cl2 C24 1.810(8) 2_655 ?
C24 C24 1.154(15) 2_655 ?
C24 H24 0.9601 . ?
Cl3 C23 1.765(8) . ?
Cl4 C23 1.673(8) . ?
Cl5 C23 1.702(8) . ?
C23 H23 0.9900 . ?
P1 O3 1.477(3) . ?
P1 C4 1.849(4) . ?
P1 C8 1.857(3) 5_666 ?
P1 C13 1.792(3) . ?
F1 C20 1.333(7) . ?
F2 C20 1.364(7) . ?
F3 C21 1.392(9) . ?
F4 C21 1.284(9) . ?
F5 C22 1.323(12) . ?
F6 C22 1.240(9) . ?
F7 C22 1.229(10) . ?
O1 C1 1.205(5) . ?
O2 C11 1.208(5) . ?
N1 C1 1.412(6) . ?
N1 C11 1.423(5) . ?
N1 C19 1.466(5) . ?
C1 C2 1.490(5) . ?
C2 C3 1.399(5) . ?
C2 C12 1.419(5) . ?
C3 H3 0.9400 . ?
C3 C4 1.413(5) . ?
C4 C5 1.380(4) . ?
C5 C6 1.392(5) . ?
C5 C7 1.451(5) 5_666 ?
C6 C7 1.400(5) . ?
C6 C12 1.405(5) . ?
C7 C8 1.374(5) . ?
C8 C9 1.408(5) . ?
C9 H9 0.9400 . ?
C9 C10 1.407(5) . ?
C10 C11 1.480(5) . ?
C10 C12 1.408(5) . ?
C13 C14 1.398(5) . ?
C13 C18 1.395(5) . ?
C14 H14 0.9400 . ?
C14 C15 1.389(6) . ?
C15 H15 0.9400 . ?
C15 C16 1.370(7) . ?
C16 H16 0.9400 . ?
C16 C17 1.374(7) . ?
C17 H17 0.9400 . ?
C17 C18 1.392(6) . ?
C18 H18 0.9400 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.544(7) . ?
C20 C21 1.460(8) . ?
C21 C22 1.526(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
C24 Cl1 C24 38.5(5) . 2_655 ?
C24 Cl2 C24 37.8(4) . 2_655 ?
Cl1 C24 Cl2 108.7(4) . 2_655 ?
Cl1 C24 H24 109.0 . . ?
Cl2 C24 Cl1 111.9(4) . . ?
Cl2 C24 Cl2 109.2(4) . 2_655 ?
Cl2 C24 H24 109.0 2_655 . ?
Cl2 C24 H24 109.0 . . ?
C24 C24 Cl1 70.8(2) 2_655 . ?
C24 C24 Cl2 67.9(7) 2_655 2_655 ?
C24 C24 Cl2 74.2(7) 2_655 . ?
C24 C24 H24 176.4 2_655 . ?
Cl3 C23 H23 107.4 . . ?
Cl4 C23 Cl3 108.3(4) . . ?
Cl4 C23 Cl5 112.6(5) . . ?
Cl4 C23 H23 107.4 . . ?
Cl5 C23 Cl3 113.3(4) . . ?
Cl5 C23 H23 107.4 . . ?
O3 P1 C4 117.37(17) . . ?
O3 P1 C8 117.45(18) . 5_666 ?
O3 P1 C13 112.64(16) . . ?
C4 P1 C8 93.29(15) . 5_666 ?
C13 P1 C4 108.08(17) . . ?
C13 P1 C8 105.96(15) . 5_666 ?
C1 N1 C11 127.6(3) . . ?
C1 N1 C19 116.5(3) . . ?
C11 N1 C19 115.9(4) . . ?
O1 C1 N1 121.0(4) . . ?
O1 C1 C2 123.6(4) . . ?
N1 C1 C2 115.5(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C12 121.9(3) . . ?
C12 C2 C1 117.7(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 P1 136.0(3) . . ?
C5 C4 P1 106.5(3) . . ?
C5 C4 C3 117.4(3) . . ?
C4 C5 C6 123.2(3) . . ?
C4 C5 C7 116.6(3) . 5_666 ?
C6 C5 C7 120.1(3) . 5_666 ?
C5 C6 C7 120.3(3) . . ?
C5 C6 C12 120.3(3) . . ?
C7 C6 C12 119.4(3) . . ?
C6 C7 C5 119.6(3) . 5_666 ?
C8 C7 C5 117.0(3) . 5_666 ?
C8 C7 C6 123.3(3) . . ?
C7 C8 P1 106.2(3) . 5_666 ?
C7 C8 C9 117.9(3) . . ?
C9 C8 P1 135.9(3) . 5_666 ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 C12 121.4(3) . . ?
C12 C10 C11 118.4(3) . . ?
O2 C11 N1 120.6(4) . . ?
O2 C11 C10 124.0(4) . . ?
N1 C11 C10 115.3(3) . . ?
C6 C12 C2 116.9(3) . . ?
C6 C12 C10 118.0(3) . . ?
C10 C12 C2 125.0(3) . . ?
C14 C13 P1 123.4(3) . . ?
C18 C13 P1 117.0(3) . . ?
C18 C13 C14 119.6(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
N1 C19 H19A 109.3 . . ?
N1 C19 H19B 109.3 . . ?
N1 C19 C20 111.5(4) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
F1 C20 F2 103.9(5) . . ?
F1 C20 C19 112.9(4) . . ?
F1 C20 C21 110.5(6) . . ?
F2 C20 C19 109.1(5) . . ?
F2 C20 C21 106.9(5) . . ?
C21 C20 C19 113.0(4) . . ?
F3 C21 C20 103.4(6) . . ?
F3 C21 C22 105.8(6) . . ?
F4 C21 F3 103.5(7) . . ?
F4 C21 C20 112.1(6) . . ?
F4 C21 C22 109.2(7) . . ?
C20 C21 C22 121.0(6) . . ?
F5 C22 C21 109.7(7) . . ?
F6 C22 F5 104.1(9) . . ?
F6 C22 C21 113.2(6) . . ?
F7 C22 F5 97.7(10) . . ?
F7 C22 F6 115.9(9) . . ?
F7 C22 C21 114.3(7) . . ?

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
C24 Cl1 C24 Cl2 63.2(7) 2_655 . . . ?
C24 Cl1 C24 Cl2 -57.4(7) 2_655 . . 2_655 ?
C24 Cl2 C24 Cl1 -61.2(4) 2_655 . . . ?
C24 Cl2 C24 Cl2 59.2(5) 2_655 . . 2_655 ?
P1 C4 C5 C6 -178.1(3) . . . . ?
P1 C4 C5 C7 0.0(4) . . . 5_666 ?
P1 C8 C9 C10 176.3(3) 5_666 . . . ?
P1 C13 C14 C15 174.6(3) . . . . ?
P1 C13 C18 C17 -175.7(4) . . . . ?
F1 C20 C21 F3 62.0(6) . . . . ?
F1 C20 C21 F4 172.8(6) . . . . ?
F1 C20 C21 C22 -56.0(10) . . . . ?
F2 C20 C21 F3 174.4(6) . . . . ?
F2 C20 C21 F4 -74.8(7) . . . . ?
F2 C20 C21 C22 56.4(10) . . . . ?
F3 C21 C22 F5 -60.1(10) . . . . ?
F3 C21 C22 F6 55.7(12) . . . . ?
F3 C21 C22 F7 -168.6(11) . . . . ?
F4 C21 C22 F5 -170.9(8) . . . . ?
F4 C21 C22 F6 -55.1(12) . . . . ?
F4 C21 C22 F7 80.6(12) . . . . ?
O1 C1 C2 C3 -5.9(6) . . . . ?
O1 C1 C2 C12 174.3(4) . . . . ?
O3 P1 C4 C3 54.5(4) . . . . ?
O3 P1 C4 C5 -126.2(3) . . . . ?
O3 P1 C13 C14 -131.9(3) . . . . ?
O3 P1 C13 C18 45.0(3) . . . . ?
N1 C1 C2 C3 172.8(3) . . . . ?
N1 C1 C2 C12 -7.0(5) . . . . ?
N1 C19 C20 F1 47.9(6) . . . . ?
N1 C19 C20 F2 -67.1(6) . . . . ?
N1 C19 C20 C21 174.2(5) . . . . ?
C1 N1 C11 O2 -175.8(4) . . . . ?
C1 N1 C11 C10 3.0(6) . . . . ?
C1 N1 C19 C20 -91.7(5) . . . . ?
C1 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C12 C6 -178.0(3) . . . . ?
C1 C2 C12 C10 4.5(5) . . . . ?
C2 C3 C4 P1 177.8(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C3 C2 C12 C6 2.3(5) . . . . ?
C3 C2 C12 C10 -175.2(3) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C3 C4 C5 C7 179.5(3) . . . 5_666 ?
C4 P1 C13 C14 -0.6(3) . . . . ?
C4 P1 C13 C18 176.3(3) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C4 C5 C6 C12 0.6(5) . . . . ?
C5 C6 C7 C5 0.4(5) . . . 5_666 ?
C5 C6 C7 C8 -177.5(3) . . . . ?
C5 C6 C12 C2 -2.4(5) . . . . ?
C5 C6 C12 C10 175.3(3) . . . . ?
C5 C7 C8 P1 5.9(4) 5_666 . . 5_666 ?
C5 C7 C8 C9 -176.2(3) 5_666 . . . ?
C6 C7 C8 P1 -176.1(3) . . . 5_666 ?
C6 C7 C8 C9 1.7(5) . . . . ?
C7 C5 C6 C7 -0.4(6) 5_666 . . . ?
C7 C5 C6 C12 -177.4(3) 5_666 . . . ?
C7 C6 C12 C2 -179.4(3) . . . . ?
C7 C6 C12 C10 -1.8(5) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 P1 C4 C3 177.9(4) 5_666 . . . ?
C8 P1 C4 C5 -2.8(3) 5_666 . . . ?
C8 P1 C13 C14 98.4(3) 5_666 . . . ?
C8 P1 C13 C18 -84.7(3) 5_666 . . . ?
C8 C9 C10 C11 176.6(3) . . . . ?
C8 C9 C10 C12 -1.5(5) . . . . ?
C9 C10 C11 O2 -5.1(6) . . . . ?
C9 C10 C11 N1 176.2(3) . . . . ?
C9 C10 C12 C2 -179.8(3) . . . . ?
C9 C10 C12 C6 2.7(5) . . . . ?
C11 N1 C1 O1 -177.9(4) . . . . ?
C11 N1 C1 C2 3.4(6) . . . . ?
C11 N1 C19 C20 91.1(5) . . . . ?
C11 C10 C12 C2 2.1(5) . . . . ?
C11 C10 C12 C6 -175.4(3) . . . . ?
C12 C2 C3 C4 -0.3(6) . . . . ?
C12 C6 C7 C5 177.5(3) . . . 5_666 ?
C12 C6 C7 C8 -0.5(5) . . . . ?
C12 C10 C11 O2 173.1(4) . . . . ?
C12 C10 C11 N1 -5.7(5) . . . . ?
C13 P1 C4 C3 -74.2(4) . . . . ?
C13 P1 C4 C5 105.2(3) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C13 C18 C17 1.4(6) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C15 C16 C17 C18 -1.6(8) . . . . ?
C16 C17 C18 C13 0.5(8) . . . . ?
C18 C13 C14 C15 -2.3(6) . . . . ?
C19 N1 C1 O1 5.3(6) . . . . ?
C19 N1 C1 C2 -173.5(3) . . . . ?
C19 N1 C11 O2 1.0(6) . . . . ?
C19 N1 C11 C10 179.9(3) . . . . ?
C19 C20 C21 F3 -65.6(7) . . . . ?
C19 C20 C21 F4 45.2(8) . . . . ?
C19 C20 C21 C22 176.4(7) . . . . ?
C20 C21 C22 F5 56.7(12) . . . . ?
C20 C21 C22 F6 172.5(9) . . . . ?
C20 C21 C22 F7 -51.8(14) . . . . ?

_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_mx7518a
_database_code_depnum_ccdc_archive 'CCDC 2106292'
loop_
_audit_author_name
_audit_author_address
'Zetong Ma'
;Institute of Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-08-30 deposited with the CCDC.	2022-10-07 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C44 H18 F14 N2 O6 P2'
_chemical_formula_sum            'C45 H20 Cl2 F14 N2 O6 P2'
_chemical_formula_weight         1083.47
_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'
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'
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 1 21/c 1'
_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                   17.5562(11)
_cell_length_b                   11.4446(5)
_cell_length_c                   20.8876(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.757(6)
_cell_angle_gamma                90
_cell_volume                     4158.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6123
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5120
_cell_measurement_theta_min      1.9580
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30262
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5013
_reflns_number_total             9502
_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 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9502
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.031
_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)+(0.0811P)²+1.4553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.2013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim F7 \\sim C39 \\sim C40
\\sim F1A \\sim F2A \\sim F4A \\sim F3A \\sim F5A \\sim F7A \\sim F6A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F4A) \\sim Ueq,
Uanis(F5A) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F3A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F4A)=Sof(F3A)=Sof(F5A)=Sof(F7A)=Sof(F6A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C37(H37A,H37B), C41(H41A,H41B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C14(H14), C19(H19), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_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 -0.14236(10) 0.11423(16) 0.50189(9) 0.0847(5) Uani 1 1 d . . . . .
Cl2 Cl -0.26671(9) -0.04535(11) 0.51936(6) 0.0584(4) Uani 1 1 d . . . . .
C45 C -0.2405(3) 0.0942(4) 0.4924(3) 0.0570(15) Uani 1 1 d . . . . .
H45A H -0.261195 0.103264 0.446193 0.068 Uiso 1 1 calc R . . . .
H45B H -0.264071 0.155280 0.516945 0.068 Uiso 1 1 calc R . . . .
P1 P 0.55212(6) 0.27546(9) 0.53898(5) 0.0272(3) Uani 1 1 d . . . . .
P2 P 0.30867(6) 0.71865(9) 0.67545(5) 0.0279(3) Uani 1 1 d . . . . .
F1 F 0.8230(7) 0.7373(11) 0.7878(6) 0.107(4) Uani 0.563(7) 1 d . U P A 1
F2 F 0.7587(10) 0.8357(13) 0.8488(7) 0.104(5) Uani 0.563(7) 1 d . U P A 1
F3 F 0.8665(6) 0.6687(9) 0.9370(4) 0.085(4) Uani 0.563(7) 1 d . U P A 1
F4 F 0.9039(4) 0.6446(5) 0.8391(5) 0.097(3) Uani 0.563(7) 1 d . U P A 1
F5 F 0.9942(4) 0.7869(7) 0.9148(8) 0.114(4) Uani 0.563(7) 1 d . U P A 1
F6 F 0.9028(5) 0.8944(7) 0.9361(4) 0.080(2) Uani 0.563(7) 1 d . U P A 1
F7 F 0.9256(7) 0.8859(10) 0.8409(4) 0.096(3) Uani 0.563(7) 1 d . U P A 1
F8 F 0.11968(18) 0.2016(3) 0.40687(16) 0.0736(10) Uani 1 1 d . . . . .
F9 F 0.0340(2) 0.3334(3) 0.42045(16) 0.0856(11) Uani 1 1 d . . . . .
F10 F 0.06583(19) 0.1763(3) 0.28511(16) 0.0731(10) Uani 1 1 d . . . . .
F11 F -0.01204(18) 0.3217(3) 0.28552(15) 0.0686(9) Uani 1 1 d . . . . .
F12 F -0.0088(2) 0.0755(3) 0.3839(2) 0.1088(15) Uani 1 1 d . . . . .
F13 F -0.0714(2) 0.0970(3) 0.2880(2) 0.0926(12) Uani 1 1 d . . . . .
F14 F -0.0936(2) 0.2095(4) 0.36384(19) 0.0986(13) Uani 1 1 d . . . . .
O1 O 0.60503(18) 0.7516(3) 0.83715(14) 0.0396(8) Uani 1 1 d . . . . .
O2 O 0.76069(16) 0.5132(2) 0.73921(13) 0.0310(7) Uani 1 1 d . . . . .
O3 O 0.60845(16) 0.2719(2) 0.49279(14) 0.0349(7) Uani 1 1 d . . . . .
O4 O 0.26848(17) 0.2767(2) 0.36216(14) 0.0372(7) Uani 1 1 d . . . . .
O5 O 0.12137(19) 0.5571(3) 0.44141(16) 0.0560(10) Uani 1 1 d . . . . .
O6 O 0.29928(16) 0.8454(2) 0.66247(13) 0.0315(7) Uani 1 1 d . . . . .
N1 N 0.67845(19) 0.6181(3) 0.79306(16) 0.0283(8) Uani 1 1 d . . . . .
N2 N 0.1929(2) 0.4096(3) 0.40605(17) 0.0334(9) Uani 1 1 d . . . . .
C1 C 0.6090(2) 0.6785(3) 0.7956(2) 0.0295(10) Uani 1 1 d . . . . .
C2 C 0.6946(3) 0.5421(3) 0.74301(19) 0.0285(10) Uani 1 1 d . . . . .
C3 C 0.6283(2) 0.5038(3) 0.69761(19) 0.0254(9) Uani 1 1 d . . . . .
C4 C 0.6351(2) 0.4173(3) 0.65074(19) 0.0301(10) Uani 1 1 d . . . . .
H4 H 0.683625 0.381705 0.648924 0.036 Uiso 1 1 calc R . . . .
C5 C 0.5718(2) 0.3825(3) 0.60674(19) 0.0255(9) Uani 1 1 d . . . . .
C6 C 0.5026(2) 0.4404(3) 0.60880(19) 0.0280(10) Uani 1 1 d . . . . .
C7 C 0.4397(2) 0.4141(3) 0.55867(19) 0.0265(9) Uani 1 1 d . . . . .
C8 C 0.4544(2) 0.3334(3) 0.51268(19) 0.0269(9) Uani 1 1 d . . . . .
C9 C 0.3938(2) 0.3110(3) 0.46182(19) 0.0283(9) Uani 1 1 d . . . . .
H9 H 0.401083 0.255038 0.429638 0.034 Uiso 1 1 calc R . . . .
C10 C 0.3240(2) 0.3696(3) 0.45835(18) 0.0258(9) Uani 1 1 d . . . . .
C11 C 0.2621(3) 0.3456(3) 0.4051(2) 0.0309(10) Uani 1 1 d . . . . .
C12 C 0.1800(3) 0.5008(4) 0.4502(2) 0.0401(11) Uani 1 1 d . . . . .
C13 C 0.2418(2) 0.5189(3) 0.5052(2) 0.0304(10) Uani 1 1 d . . . . .
C14 C 0.2329(2) 0.5991(3) 0.5539(2) 0.0308(10) Uani 1 1 d . . . . .
H14 H 0.186079 0.641337 0.552499 0.037 Uiso 1 1 calc R . . . .
C15 C 0.2925(2) 0.6181(3) 0.60520(19) 0.0258(9) Uani 1 1 d . . . . .
C16 C 0.3591(2) 0.5548(3) 0.60538(19) 0.0252(9) Uani 1 1 d . . . . .
C17 C 0.4216(2) 0.5813(3) 0.65511(19) 0.0256(9) Uani 1 1 d . . . . .
C18 C 0.4094(2) 0.6679(3) 0.69869(19) 0.0280(9) Uani 1 1 d . . . . .
C19 C 0.4715(2) 0.6990(3) 0.7454(2) 0.0299(10) Uani 1 1 d . . . . .
H19 H 0.464328 0.756946 0.776572 0.036 Uiso 1 1 calc R . . . .
C20 C 0.5441(2) 0.6463(3) 0.74676(19) 0.0270(9) Uani 1 1 d . . . . .
C21 C 0.5558(2) 0.5569(3) 0.70101(18) 0.0253(9) Uani 1 1 d . . . . .
C22 C 0.4935(2) 0.5263(3) 0.65568(18) 0.0245(9) Uani 1 1 d . . . . .
C23 C 0.3693(2) 0.4719(3) 0.55681(18) 0.0248(9) Uani 1 1 d . . . . .
C24 C 0.3103(2) 0.4525(3) 0.50650(19) 0.0255(9) Uani 1 1 d . . . . .
C25 C 0.5363(2) 0.1371(3) 0.5764(2) 0.0295(10) Uani 1 1 d . . . . .
C26 C 0.5986(3) 0.0815(4) 0.6130(2) 0.0374(11) Uani 1 1 d . . . . .
H26 H 0.647505 0.118247 0.619762 0.045 Uiso 1 1 calc R . . . .
C27 C 0.5882(3) -0.0285(4) 0.6396(2) 0.0439(12) Uani 1 1 d . . . . .
H27 H 0.630472 -0.067299 0.663806 0.053 Uiso 1 1 calc R . . . .
C28 C 0.5177(3) -0.0802(4) 0.6309(2) 0.0435(13) Uani 1 1 d . . . . .
H28 H 0.511083 -0.154353 0.649884 0.052 Uiso 1 1 calc R . . . .
C29 C 0.4557(3) -0.0266(4) 0.5950(2) 0.0427(12) Uani 1 1 d . . . . .
H29 H 0.406917 -0.063915 0.589172 0.051 Uiso 1 1 calc R . . . .
C30 C 0.4648(3) 0.0818(4) 0.5672(2) 0.0368(11) Uani 1 1 d . . . . .
H30 H 0.422353 0.118387 0.542012 0.044 Uiso 1 1 calc R . . . .
C31 C 0.2540(2) 0.6626(3) 0.73515(19) 0.0285(9) Uani 1 1 d . . . . .
C32 C 0.2533(3) 0.5432(4) 0.7492(2) 0.0356(11) Uani 1 1 d . . . . .
H32 H 0.281640 0.490255 0.726557 0.043 Uiso 1 1 calc R . . . .
C33 C 0.2112(3) 0.5019(4) 0.7962(2) 0.0435(12) Uani 1 1 d . . . . .
H33 H 0.210804 0.420645 0.805620 0.052 Uiso 1 1 calc R . . . .
C34 C 0.1701(3) 0.5779(4) 0.8292(2) 0.0413(12) Uani 1 1 d . . . . .
H34 H 0.141373 0.548568 0.861129 0.050 Uiso 1 1 calc R . . . .
C35 C 0.1701(3) 0.6978(4) 0.8165(2) 0.0423(12) Uani 1 1 d . . . . .
H35 H 0.142150 0.750267 0.839786 0.051 Uiso 1 1 calc R . . . .
C36 C 0.2118(3) 0.7390(4) 0.7690(2) 0.0364(11) Uani 1 1 d . . . . .
H36 H 0.211604 0.820128 0.759457 0.044 Uiso 1 1 calc R . . . .
C37 C 0.7402(2) 0.6299(3) 0.8479(2) 0.0332(10) Uani 1 1 d . . . . .
H37A H 0.771386 0.557548 0.851110 0.040 Uiso 1 1 calc R . . . .
H37B H 0.716437 0.636678 0.888156 0.040 Uiso 1 1 calc R . . . .
C38 C 0.7928(3) 0.7327(4) 0.8438(2) 0.0419(12) Uani 1 1 d . . . . .
C39 C 0.8660(4) 0.7267(6) 0.8893(4) 0.078(2) Uani 1 1 d . U . . .
C40 C 0.9249(4) 0.8243(6) 0.8939(3) 0.0614(15) Uani 1 1 d . U . . .
C41 C 0.1298(3) 0.3843(4) 0.3546(2) 0.0369(11) Uani 1 1 d . . . . .
H41A H 0.150973 0.356516 0.315752 0.044 Uiso 1 1 calc R . . . .
H41B H 0.100091 0.456513 0.343057 0.044 Uiso 1 1 calc R . . . .
C42 C 0.0771(3) 0.2912(4) 0.3769(2) 0.0448(12) Uani 1 1 d . . . . .
C43 C 0.0231(3) 0.2376(4) 0.3219(3) 0.0461(13) Uani 1 1 d . . . . .
C44 C -0.0383(4) 0.1521(6) 0.3403(3) 0.0646(16) Uani 1 1 d . . . . .
F1A F 0.7881(6) 0.7687(9) 0.7844(7) 0.047(3) Uani 0.437(7) 1 d . U P A 2
F2A F 0.7635(10) 0.8305(12) 0.8767(7) 0.057(4) Uani 0.437(7) 1 d . U P A 2
F4A F 0.8927(7) 0.6330(11) 0.9067(8) 0.093(5) Uani 0.437(7) 1 d . U P A 2
F3A F 0.8272(5) 0.7700(10) 0.9505(4) 0.087(3) Uani 0.437(7) 1 d . U P A 2
F5A F 0.9726(7) 0.7929(12) 0.8560(7) 0.099(4) Uani 0.437(7) 1 d . U P A 2
F7A F 0.8987(7) 0.9281(10) 0.8749(9) 0.105(4) Uani 0.437(7) 1 d . U P A 2
F6A F 0.9672(9) 0.8370(15) 0.9504(5) 0.112(4) Uani 0.437(7) 1 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
Cl1 C45 1.723(6) . ?
Cl2 C45 1.774(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
P1 O3 1.472(3) . ?
P1 C5 1.868(4) . ?
P1 C8 1.853(4) . ?
P1 C25 1.804(4) . ?
P2 O6 1.481(3) . ?
P2 C15 1.856(4) . ?
P2 C18 1.862(4) . ?
P2 C31 1.792(4) . ?
F1 C38 1.350(12) . ?
F2 C38 1.333(15) . ?
F3 C39 1.196(10) . ?
F4 C39 1.616(10) . ?
F5 C40 1.308(10) . ?
F6 C40 1.290(9) . ?
F7 C40 1.313(10) . ?
F8 C42 1.370(5) . ?
F9 C42 1.350(6) . ?
F10 C43 1.342(6) . ?
F11 C43 1.326(5) . ?
F12 C44 1.319(6) . ?
F13 C44 1.326(7) . ?
F14 C44 1.321(7) . ?
O1 C1 1.214(5) . ?
O2 C2 1.219(5) . ?
O4 C11 1.210(5) . ?
O5 C12 1.207(5) . ?
N1 C1 1.409(5) . ?
N1 C2 1.418(5) . ?
N1 C37 1.473(5) . ?
N2 C11 1.422(5) . ?
N2 C12 1.430(5) . ?
N2 C41 1.463(5) . ?
C1 C20 1.471(6) . ?
C2 C3 1.465(5) . ?
C3 C4 1.409(5) . ?
C3 C21 1.421(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(6) . ?
C5 C6 1.389(6) . ?
C6 C7 1.447(6) . ?
C6 C22 1.412(5) . ?
C7 C8 1.381(5) . ?
C7 C23 1.399(5) . ?
C8 C9 1.422(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(6) . ?
C10 C11 1.473(6) . ?
C10 C24 1.427(5) . ?
C12 C13 1.485(6) . ?
C13 C14 1.395(6) . ?
C13 C24 1.419(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(6) . ?
C15 C16 1.375(5) . ?
C16 C17 1.438(5) . ?
C16 C23 1.418(5) . ?
C17 C18 1.382(5) . ?
C17 C22 1.409(5) . ?
C18 C19 1.407(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.407(6) . ?
C20 C21 1.433(5) . ?
C21 C22 1.391(5) . ?
C23 C24 1.390(5) . ?
C25 C26 1.399(6) . ?
C25 C30 1.396(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.362(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(5) . ?
C31 C36 1.397(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(6) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.507(6) . ?
C38 C39 1.493(7) . ?
C38 F1A 1.299(13) . ?
C38 F2A 1.444(13) . ?
C39 C40 1.517(8) . ?
C39 F4A 1.206(12) . ?
C39 F3A 1.605(11) . ?
C40 F5A 1.278(11) . ?
C40 F7A 1.315(13) . ?
C40 F6A 1.315(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.524(6) . ?
C42 C43 1.516(7) . ?
C43 C44 1.542(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
Cl1 C45 Cl2 112.4(3) . . ?
Cl1 C45 H45A 109.1 . . ?
Cl1 C45 H45B 109.1 . . ?
Cl2 C45 H45A 109.1 . . ?
Cl2 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
O3 P1 C5 116.29(18) . . ?
O3 P1 C8 119.52(18) . . ?
O3 P1 C25 114.61(18) . . ?
C8 P1 C5 93.35(18) . . ?
C25 P1 C5 105.67(18) . . ?
C25 P1 C8 104.61(19) . . ?
O6 P2 C15 117.46(17) . . ?
O6 P2 C18 115.56(17) . . ?
O6 P2 C31 114.90(18) . . ?
C15 P2 C18 92.94(17) . . ?
C31 P2 C15 106.80(18) . . ?
C31 P2 C18 106.63(18) . . ?
C1 N1 C2 126.1(3) . . ?
C1 N1 C37 118.3(3) . . ?
C2 N1 C37 115.5(3) . . ?
C11 N2 C12 126.5(4) . . ?
C11 N2 C41 116.8(3) . . ?
C12 N2 C41 116.6(4) . . ?
O1 C1 N1 119.9(4) . . ?
O1 C1 C20 123.7(4) . . ?
N1 C1 C20 116.4(3) . . ?
O2 C2 N1 120.1(4) . . ?
O2 C2 C3 123.8(4) . . ?
N1 C2 C3 116.1(4) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 C21 119.7(4) . . ?
C21 C3 C2 118.6(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 P1 137.1(3) . . ?
C6 C5 P1 105.3(3) . . ?
C6 C5 C4 117.6(3) . . ?
C5 C6 C7 117.6(3) . . ?
C5 C6 C22 122.3(4) . . ?
C22 C6 C7 120.0(4) . . ?
C8 C7 C6 116.5(4) . . ?
C8 C7 C23 122.9(4) . . ?
C23 C7 C6 120.5(3) . . ?
C7 C8 P1 106.6(3) . . ?
C7 C8 C9 116.7(4) . . ?
C9 C8 P1 136.6(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 C24 121.0(4) . . ?
C24 C10 C11 118.6(4) . . ?
O4 C11 N2 120.7(4) . . ?
O4 C11 C10 123.2(4) . . ?
N2 C11 C10 116.0(3) . . ?
O5 C12 N2 119.8(4) . . ?
O5 C12 C13 124.2(4) . . ?
N2 C12 C13 116.0(4) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 C24 121.1(4) . . ?
C24 C13 C12 118.0(4) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 P2 135.6(3) . . ?
C16 C15 P2 106.6(3) . . ?
C16 C15 C14 117.7(4) . . ?
C15 C16 C17 117.2(3) . . ?
C15 C16 C23 122.7(4) . . ?
C23 C16 C17 120.0(4) . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 C22 122.3(4) . . ?
C22 C17 C16 120.5(3) . . ?
C17 C18 P2 106.2(3) . . ?
C17 C18 C19 117.6(4) . . ?
C19 C18 P2 136.2(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C1 121.4(4) . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 C1 118.3(4) . . ?
C3 C21 C20 123.3(4) . . ?
C22 C21 C3 119.0(3) . . ?
C22 C21 C20 117.6(4) . . ?
C17 C22 C6 119.4(4) . . ?
C21 C22 C6 119.7(4) . . ?
C21 C22 C17 120.9(3) . . ?
C7 C23 C16 119.5(4) . . ?
C24 C23 C7 120.7(3) . . ?
C24 C23 C16 119.7(4) . . ?
C13 C24 C10 124.4(4) . . ?
C23 C24 C10 117.4(4) . . ?
C23 C24 C13 118.1(3) . . ?
C26 C25 P1 118.8(3) . . ?
C30 C25 P1 121.8(3) . . ?
C30 C25 C26 119.4(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C32 C31 P2 121.1(3) . . ?
C36 C31 P2 119.9(3) . . ?
C36 C31 C32 119.0(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.9(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.7(4) . . ?
C36 C35 H35 120.6 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
N1 C37 H37A 108.6 . . ?
N1 C37 H37B 108.6 . . ?
N1 C37 C38 114.8(3) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
F1 C38 C37 113.3(6) . . ?
F1 C38 C39 98.6(7) . . ?
F2 C38 F1 105.4(9) . . ?
F2 C38 C37 113.6(8) . . ?
F2 C38 C39 110.4(8) . . ?
C39 C38 C37 114.2(4) . . ?
F1A C38 C37 109.9(6) . . ?
F1A C38 C39 124.2(7) . . ?
F1A C38 F2A 103.1(9) . . ?
F2A C38 C37 108.5(8) . . ?
F2A C38 C39 93.7(8) . . ?
F3 C39 F4 105.1(8) . . ?
F3 C39 C38 117.7(7) . . ?
F3 C39 C40 115.4(7) . . ?
C38 C39 F4 90.5(5) . . ?
C38 C39 C40 121.8(5) . . ?
C38 C39 F3A 94.1(6) . . ?
C40 C39 F4 97.6(5) . . ?
C40 C39 F3A 94.7(6) . . ?
F4A C39 C38 119.9(8) . . ?
F4A C39 C40 113.7(8) . . ?
F4A C39 F3A 103.0(11) . . ?
F5 C40 F7 110.1(9) . . ?
F5 C40 C39 112.0(7) . . ?
F6 C40 F5 109.1(8) . . ?
F6 C40 F7 106.3(8) . . ?
F6 C40 C39 103.6(6) . . ?
F7 C40 C39 115.2(6) . . ?
F5A C40 C39 104.6(7) . . ?
F5A C40 F7A 107.5(10) . . ?
F5A C40 F6A 104.4(10) . . ?
F7A C40 C39 116.0(7) . . ?
F7A C40 F6A 107.6(11) . . ?
F6A C40 C39 115.8(7) . . ?
N2 C41 H41A 109.6 . . ?
N2 C41 H41B 109.6 . . ?
N2 C41 C42 110.2(4) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
F8 C42 C41 110.3(4) . . ?
F8 C42 C43 106.9(4) . . ?
F9 C42 F8 106.3(4) . . ?
F9 C42 C41 112.0(4) . . ?
F9 C42 C43 107.8(4) . . ?
C43 C42 C41 113.3(4) . . ?
F10 C43 C42 107.7(4) . . ?
F10 C43 C44 105.9(4) . . ?
F11 C43 F10 107.7(4) . . ?
F11 C43 C42 109.6(4) . . ?
F11 C43 C44 108.4(4) . . ?
C42 C43 C44 117.0(5) . . ?
F12 C44 F13 109.9(5) . . ?
F12 C44 F14 108.3(6) . . ?
F12 C44 C43 111.8(5) . . ?
F13 C44 C43 109.9(5) . . ?
F14 C44 F13 106.3(5) . . ?
F14 C44 C43 110.5(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
P1 C5 C6 C7 -5.3(4) . . . . ?
P1 C5 C6 C22 177.8(3) . . . . ?
P1 C8 C9 C10 176.7(3) . . . . ?
P1 C25 C26 C27 -176.7(3) . . . . ?
P1 C25 C30 C29 177.6(3) . . . . ?
P2 C15 C16 C17 -1.4(4) . . . . ?
P2 C15 C16 C23 -177.3(3) . . . . ?
P2 C18 C19 C20 -175.2(3) . . . . ?
P2 C31 C32 C33 179.2(3) . . . . ?
P2 C31 C36 C35 -178.7(3) . . . . ?
F1 C38 C39 F3 -144.8(11) . . . . ?
F1 C38 C39 F4 -37.4(7) . . . . ?
F1 C38 C39 C40 61.8(10) . . . . ?
F2 C38 C39 F3 105.1(12) . . . . ?
F2 C38 C39 F4 -147.5(9) . . . . ?
F2 C38 C39 C40 -48.3(11) . . . . ?
F3 C39 C40 F5 51.4(15) . . . . ?
F3 C39 C40 F6 -66.0(12) . . . . ?
F3 C39 C40 F7 178.3(12) . . . . ?
F4 C39 C40 F5 -59.3(11) . . . . ?
F4 C39 C40 F6 -176.8(7) . . . . ?
F4 C39 C40 F7 67.6(11) . . . . ?
F8 C42 C43 F10 -54.4(5) . . . . ?
F8 C42 C43 F11 -171.3(4) . . . . ?
F8 C42 C43 C44 64.7(6) . . . . ?
F9 C42 C43 F10 -168.3(4) . . . . ?
F9 C42 C43 F11 74.8(5) . . . . ?
F9 C42 C43 C44 -49.2(6) . . . . ?
F10 C43 C44 F12 73.6(6) . . . . ?
F10 C43 C44 F13 -48.6(6) . . . . ?
F10 C43 C44 F14 -165.7(5) . . . . ?
F11 C43 C44 F12 -171.0(5) . . . . ?
F11 C43 C44 F13 66.7(6) . . . . ?
F11 C43 C44 F14 -50.3(6) . . . . ?
O1 C1 C20 C19 -0.4(6) . . . . ?
O1 C1 C20 C21 -178.9(4) . . . . ?
O2 C2 C3 C4 8.8(6) . . . . ?
O2 C2 C3 C21 -170.6(4) . . . . ?
O3 P1 C5 C4 -45.2(5) . . . . ?
O3 P1 C5 C6 132.5(3) . . . . ?
O3 P1 C8 C7 -130.2(3) . . . . ?
O3 P1 C8 C9 54.0(5) . . . . ?
O3 P1 C25 C26 59.9(4) . . . . ?
O3 P1 C25 C30 -116.9(4) . . . . ?
O5 C12 C13 C14 4.7(7) . . . . ?
O5 C12 C13 C24 -175.1(4) . . . . ?
O6 P2 C15 C14 -53.3(5) . . . . ?
O6 P2 C15 C16 122.6(3) . . . . ?
O6 P2 C18 C17 -124.1(3) . . . . ?
O6 P2 C18 C19 53.0(5) . . . . ?
O6 P2 C31 C32 175.7(3) . . . . ?
O6 P2 C31 C36 -5.0(4) . . . . ?
N1 C1 C20 C19 178.8(3) . . . . ?
N1 C1 C20 C21 0.3(5) . . . . ?
N1 C2 C3 C4 -172.0(3) . . . . ?
N1 C2 C3 C21 8.7(5) . . . . ?
N1 C37 C38 F1 -52.8(9) . . . . ?
N1 C37 C38 F2 67.5(9) . . . . ?
N1 C37 C38 C39 -164.6(5) . . . . ?
N1 C37 C38 F1A -19.7(8) . . . . ?
N1 C37 C38 F2A 92.3(8) . . . . ?
N2 C12 C13 C14 -174.9(4) . . . . ?
N2 C12 C13 C24 5.3(6) . . . . ?
N2 C41 C42 F8 -45.4(5) . . . . ?
N2 C41 C42 F9 72.8(5) . . . . ?
N2 C41 C42 C43 -165.1(4) . . . . ?
C1 N1 C2 O2 165.3(4) . . . . ?
C1 N1 C2 C3 -14.0(5) . . . . ?
C1 N1 C37 C38 -87.2(5) . . . . ?
C1 C20 C21 C3 -4.6(5) . . . . ?
C1 C20 C21 C22 179.1(3) . . . . ?
C2 N1 C1 O1 -171.3(4) . . . . ?
C2 N1 C1 C20 9.4(6) . . . . ?
C2 N1 C37 C38 95.0(4) . . . . ?
C2 C3 C4 C5 -178.9(4) . . . . ?
C2 C3 C21 C20 0.0(6) . . . . ?
C2 C3 C21 C22 176.2(3) . . . . ?
C3 C4 C5 P1 -179.5(3) . . . . ?
C3 C4 C5 C6 3.1(6) . . . . ?
C3 C21 C22 C6 2.3(5) . . . . ?
C3 C21 C22 C17 -176.6(4) . . . . ?
C4 C3 C21 C20 -179.4(3) . . . . ?
C4 C3 C21 C22 -3.2(5) . . . . ?
C4 C5 C6 C7 172.9(3) . . . . ?
C4 C5 C6 C22 -4.0(6) . . . . ?
C5 P1 C8 C7 -7.3(3) . . . . ?
C5 P1 C8 C9 176.9(4) . . . . ?
C5 P1 C25 C26 -69.5(4) . . . . ?
C5 P1 C25 C30 113.8(4) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C5 C6 C7 C23 -178.1(4) . . . . ?
C5 C6 C22 C17 -179.8(4) . . . . ?
C5 C6 C22 C21 1.3(6) . . . . ?
C6 C7 C8 P1 5.8(4) . . . . ?
C6 C7 C8 C9 -177.4(3) . . . . ?
C6 C7 C23 C16 -1.5(6) . . . . ?
C6 C7 C23 C24 175.9(4) . . . . ?
C7 C6 C22 C17 3.4(6) . . . . ?
C7 C6 C22 C21 -175.5(4) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C7 C23 C24 C10 1.6(5) . . . . ?
C7 C23 C24 C13 -176.3(4) . . . . ?
C8 P1 C5 C4 -170.6(4) . . . . ?
C8 P1 C5 C6 7.1(3) . . . . ?
C8 P1 C25 C26 -167.3(3) . . . . ?
C8 P1 C25 C30 16.0(4) . . . . ?
C8 C7 C23 C16 -179.1(4) . . . . ?
C8 C7 C23 C24 -1.7(6) . . . . ?
C8 C9 C10 C11 179.6(3) . . . . ?
C8 C9 C10 C24 -1.3(6) . . . . ?
C9 C10 C11 O4 -0.9(6) . . . . ?
C9 C10 C11 N2 179.7(4) . . . . ?
C9 C10 C24 C13 177.6(4) . . . . ?
C9 C10 C24 C23 -0.2(6) . . . . ?
C11 N2 C12 O5 171.8(4) . . . . ?
C11 N2 C12 C13 -8.5(6) . . . . ?
C11 N2 C41 C42 93.0(5) . . . . ?
C11 C10 C24 C13 -3.3(6) . . . . ?
C11 C10 C24 C23 178.9(3) . . . . ?
C12 N2 C11 O4 -173.9(4) . . . . ?
C12 N2 C11 C10 5.5(6) . . . . ?
C12 N2 C41 C42 -90.3(5) . . . . ?
C12 C13 C14 C15 -178.4(4) . . . . ?
C12 C13 C24 C10 0.2(6) . . . . ?
C12 C13 C24 C23 178.0(4) . . . . ?
C13 C14 C15 P2 175.4(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C13 C24 C10 -179.6(4) . . . . ?
C14 C13 C24 C23 -1.8(6) . . . . ?
C14 C15 C16 C17 175.4(3) . . . . ?
C14 C15 C16 C23 -0.5(6) . . . . ?
C15 P2 C18 C17 -1.6(3) . . . . ?
C15 P2 C18 C19 175.4(4) . . . . ?
C15 P2 C31 C32 43.6(4) . . . . ?
C15 P2 C31 C36 -137.2(3) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C15 C16 C17 C22 -175.4(4) . . . . ?
C15 C16 C23 C7 177.5(4) . . . . ?
C15 C16 C23 C24 0.1(6) . . . . ?
C16 C17 C18 P2 1.1(4) . . . . ?
C16 C17 C18 C19 -176.6(4) . . . . ?
C16 C17 C22 C6 -3.2(6) . . . . ?
C16 C17 C22 C21 175.7(4) . . . . ?
C16 C23 C24 C10 179.0(3) . . . . ?
C16 C23 C24 C13 1.1(5) . . . . ?
C17 C16 C23 C7 1.7(6) . . . . ?
C17 C16 C23 C24 -175.7(4) . . . . ?
C17 C18 C19 C20 1.6(6) . . . . ?
C18 P2 C15 C14 -174.2(4) . . . . ?
C18 P2 C15 C16 1.7(3) . . . . ?
C18 P2 C31 C32 -54.8(4) . . . . ?
C18 P2 C31 C36 124.4(4) . . . . ?
C18 C17 C22 C6 -178.5(4) . . . . ?
C18 C17 C22 C21 0.4(6) . . . . ?
C18 C19 C20 C1 -179.8(4) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C19 C20 C21 C3 176.9(4) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C21 C22 C6 178.7(3) . . . . ?
C20 C21 C22 C17 -0.1(5) . . . . ?
C21 C3 C4 C5 0.5(6) . . . . ?
C22 C6 C7 C8 176.7(3) . . . . ?
C22 C6 C7 C23 -1.0(6) . . . . ?
C22 C17 C18 P2 176.6(3) . . . . ?
C22 C17 C18 C19 -1.1(6) . . . . ?
C23 C7 C8 P1 -176.5(3) . . . . ?
C23 C7 C8 C9 0.3(6) . . . . ?
C23 C16 C17 C18 176.2(3) . . . . ?
C23 C16 C17 C22 0.6(6) . . . . ?
C24 C10 C11 O4 -180.0(4) . . . . ?
C24 C10 C11 N2 0.6(5) . . . . ?
C24 C13 C14 C15 1.4(6) . . . . ?
C25 P1 C5 C4 83.2(5) . . . . ?
C25 P1 C5 C6 -99.1(3) . . . . ?
C25 P1 C8 C7 99.9(3) . . . . ?
C25 P1 C8 C9 -76.0(4) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C26 C25 C30 C29 0.8(6) . . . . ?
C26 C27 C28 C29 1.2(7) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C28 C29 C30 C25 -0.8(7) . . . . ?
C30 C25 C26 C27 0.2(6) . . . . ?
C31 P2 C15 C14 77.4(4) . . . . ?
C31 P2 C15 C16 -106.6(3) . . . . ?
C31 P2 C18 C17 106.9(3) . . . . ?
C31 P2 C18 C19 -76.1(5) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C32 C31 C36 C35 0.6(7) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C31 -0.9(7) . . . . ?
C36 C31 C32 C33 -0.1(7) . . . . ?
C37 N1 C1 O1 11.1(5) . . . . ?
C37 N1 C1 C20 -168.2(3) . . . . ?
C37 N1 C2 O2 -17.0(5) . . . . ?
C37 N1 C2 C3 163.6(3) . . . . ?
C37 C38 C39 F3 -24.4(12) . . . . ?
C37 C38 C39 F4 83.0(6) . . . . ?
C37 C38 C39 C40 -177.8(6) . . . . ?
C37 C38 C39 F4A 27.8(14) . . . . ?
C37 C38 C39 F3A -79.7(6) . . . . ?
C38 C39 C40 F5 -154.6(10) . . . . ?
C38 C39 C40 F6 87.9(9) . . . . ?
C38 C39 C40 F7 -27.7(13) . . . . ?
C38 C39 C40 F5A -94.6(11) . . . . ?
C38 C39 C40 F7A 23.6(14) . . . . ?
C38 C39 C40 F6A 151.2(12) . . . . ?
C41 N2 C11 O4 2.4(6) . . . . ?
C41 N2 C11 C10 -178.1(3) . . . . ?
C41 N2 C12 O5 -4.6(6) . . . . ?
C41 N2 C12 C13 175.1(4) . . . . ?
C41 C42 C43 F10 67.2(5) . . . . ?
C41 C42 C43 F11 -49.7(6) . . . . ?
C41 C42 C43 C44 -173.7(4) . . . . ?
C42 C43 C44 F12 -46.4(8) . . . . ?
C42 C43 C44 F13 -168.7(5) . . . . ?
C42 C43 C44 F14 74.3(6) . . . . ?
F1A C38 C39 C40 43.0(12) . . . . ?
F1A C38 C39 F4A -111.3(14) . . . . ?
F1A C38 C39 F3A 141.2(9) . . . . ?
F2A C38 C39 C40 -65.6(10) . . . . ?
F2A C38 C39 F4A 140.0(14) . . . . ?
F2A C38 C39 F3A 32.5(9) . . . . ?
F4A C39 C40 F5A 61.3(15) . . . . ?
F4A C39 C40 F7A 179.4(15) . . . . ?
F4A C39 C40 F6A -53.0(17) . . . . ?
F3A C39 C40 F5A 167.7(11) . . . . ?
F3A C39 C40 F7A -74.2(13) . . . . ?
F3A C39 C40 F6A 53.4(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
