# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_miro19t5
_database_code_depnum_ccdc_archive 'CCDC 2085033'
loop_
_audit_author_name
_audit_author_address
'Igor Litvinov'
;Arbuzov Institute of Organic and Physical Chemistry RAS
Russia
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_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            
4',4'-dimethyl-5'-phenyl-4,5-bis(trifluoromethyl)-4',5'-dihydro-2?5-spiro[[1,3,2]dioxaphosphole-2,2'-[2,5]epoxybenzo[d][1,3,6,2]trioxaphosphocine]
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 F6 O6 P'
_chemical_formula_sum            'C20 H15 F6 O6 P'
_chemical_formula_weight         496.29
_chemical_melting_point          418
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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.223(2)
_cell_length_b                   13.603(3)
_cell_length_c                   15.047(3)
_cell_angle_alpha                104.000(7)
_cell_angle_beta                 97.928(6)
_cell_angle_gamma                90.021(7)
_cell_volume                     2009.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.745756
_exptl_absorpt_correction_T_min  0.614984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 48041 reflections, Rint = 0.1219
 (14399 with I > 3sig(I), Rint = 0.0810)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.208
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16714
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.841
_diffrn_reflns_theta_min         1.544
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10152
_reflns_number_total             16714
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    ?
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0110(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         16714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.036
_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)+(0.0788P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1653
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4562(10)
 0.5438(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Me refined with riding coordinates:
 C22A(H22A,H22B,H22C), C22B(H22D,H22E,H22F), C23A(H23A,H23B,H23C), C23B(H23D,
 H23E,H23F)
3.b Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C12B(H12B), C13A(H13A), C13B(H13B), C14A(H14A), C14B(H14B),
 C15A(H15A), C15B(H15B), C17A(H17A), C17B(H17B), C18A(H18A), C18B(H18B),
 C19A(H19A), C19B(H19B), C20A(H20A), C20B(H20B), C21A(H21A), C21B(H21B)
;
_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
C3A C 0.5258(3) 0.1546(3) 0.0967(2) 0.0181(8) Uani 1 1 d . . . . .
C3B C 0.9685(3) 0.5861(3) 0.8893(2) 0.0187(8) Uani 1 1 d . . . . .
C4A C 0.3967(3) 0.1872(3) 0.0932(2) 0.0177(8) Uani 1 1 d . . . . .
C4B C 1.0958(3) 0.6208(3) 0.8873(2) 0.0187(8) Uani 1 1 d . . . . .
C6A C 0.3164(3) 0.1505(3) 0.2234(2) 0.0179(8) Uani 1 1 d . . . . .
C6B C 1.1716(3) 0.5080(3) 0.7598(2) 0.0171(8) Uani 1 1 d . . . . .
C7A C 0.3478(3) 0.2027(3) 0.3268(2) 0.0191(8) Uani 1 1 d . . . . .
C7B C 1.1369(3) 0.4963(3) 0.6546(3) 0.0220(8) Uani 1 1 d . . . . .
C8A C 0.7781(3) 0.0962(3) 0.3557(2) 0.0202(8) Uani 1 1 d . . . . .
C8B C 0.7085(3) 0.3752(3) 0.6432(2) 0.0185(8) Uani 1 1 d . . . . .
C9A C 0.7152(3) 0.0071(3) 0.3300(2) 0.0202(8) Uani 1 1 d . . . . .
C9B C 0.7726(3) 0.3030(3) 0.6747(2) 0.0183(8) Uani 1 1 d . . . . .
C10A C 0.9101(4) 0.1283(3) 0.4121(3) 0.0270(9) Uani 1 1 d . . . . .
C10B C 0.5774(3) 0.3743(3) 0.5864(3) 0.0239(9) Uani 1 1 d . . . . .
C11A C 0.7479(4) -0.0950(3) 0.3449(3) 0.0279(10) Uani 1 1 d . . . . .
C11B C 0.7394(4) 0.1958(3) 0.6699(3) 0.0241(9) Uani 1 1 d . . . . .
C12A C 0.5806(4) 0.1221(3) 0.0166(2) 0.0207(8) Uani 1 1 d . . . . .
H12A H 0.667880 0.098053 0.018880 0.025 Uiso 1 1 calc R . . . .
C12B C 0.9166(3) 0.6033(3) 0.9705(3) 0.0210(8) Uani 1 1 d . . . . .
H12B H 0.829304 0.579859 0.971238 0.025 Uiso 1 1 calc R . . . .
C13A C 0.5074(4) 0.1248(3) -0.0677(3) 0.0230(9) Uani 1 1 d . . . . .
H13A H 0.545450 0.103975 -0.123127 0.028 Uiso 1 1 calc R . . . .
C13B C 0.9927(4) 0.6550(3) 1.0516(3) 0.0252(9) Uani 1 1 d . . . . .
H13B H 0.957461 0.667667 1.108306 0.030 Uiso 1 1 calc R . . . .
C14A C 0.3791(4) 0.1579(3) -0.0709(3) 0.0222(8) Uani 1 1 d . . . . .
H14A H 0.329111 0.159401 -0.128660 0.027 Uiso 1 1 calc R . . . .
C14B C 1.1209(4) 0.6885(3) 1.0502(3) 0.0253(9) Uani 1 1 d . . . . .
H14B H 1.173092 0.723755 1.106039 0.030 Uiso 1 1 calc R . . . .
C15A C 0.3235(4) 0.1888(3) 0.0098(2) 0.0217(8) Uani 1 1 d . . . . .
H15A H 0.235254 0.211030 0.007498 0.026 Uiso 1 1 calc R . . . .
C15B C 1.1723(3) 0.6706(3) 0.9677(3) 0.0214(8) Uani 1 1 d . . . . .
H15B H 1.260240 0.692569 0.966807 0.026 Uiso 1 1 calc R . . . .
C16A C 0.1795(3) 0.1047(3) 0.1869(2) 0.0167(8) Uani 1 1 d . . . . .
C16B C 1.3101(3) 0.4862(3) 0.7954(2) 0.0174(8) Uani 1 1 d . . . . .
C17A C 0.0761(3) 0.1684(3) 0.1754(2) 0.0213(8) Uani 1 1 d . . . . .
H17A H 0.093438 0.239274 0.186676 0.026 Uiso 1 1 calc R . . . .
C17B C 1.3408(3) 0.3949(3) 0.8159(3) 0.0264(9) Uani 1 1 d . . . . .
H17B H 1.273248 0.344405 0.808575 0.032 Uiso 1 1 calc R . . . .
C18A C -0.0517(3) 0.1298(3) 0.1479(3) 0.0270(9) Uani 1 1 d . . . . .
H18A H -0.121978 0.174293 0.141137 0.032 Uiso 1 1 calc R . . . .
C18B C 1.4708(4) 0.3766(3) 0.8473(3) 0.0326(10) Uani 1 1 d . . . . .
H18B H 1.491972 0.313495 0.861320 0.039 Uiso 1 1 calc R . . . .
C19A C -0.0779(4) 0.0275(3) 0.1302(3) 0.0269(9) Uani 1 1 d . . . . .
H19A H -0.166102 0.001040 0.111273 0.032 Uiso 1 1 calc R . . . .
C19B C 1.5691(4) 0.4498(3) 0.8580(3) 0.0276(9) Uani 1 1 d . . . . .
H19B H 1.657776 0.436912 0.879375 0.033 Uiso 1 1 calc R . . . .
C20A C 0.0242(4) -0.0368(3) 0.1399(3) 0.0314(10) Uani 1 1 d . . . . .
H20A H 0.006669 -0.107858 0.126663 0.038 Uiso 1 1 calc R . . . .
C20B C 1.5391(4) 0.5413(3) 0.8380(3) 0.0247(9) Uani 1 1 d . . . . .
H20B H 1.606934 0.591550 0.845377 0.030 Uiso 1 1 calc R . . . .
C21A C 0.1528(4) 0.0020(3) 0.1690(3) 0.0253(9) Uani 1 1 d . . . . .
H21A H 0.222739 -0.042506 0.176612 0.030 Uiso 1 1 calc R . . . .
C21B C 1.4103(3) 0.5599(3) 0.8072(2) 0.0216(8) Uani 1 1 d . . . . .
H21B H 1.389624 0.623334 0.793904 0.026 Uiso 1 1 calc R . . . .
C22A C 0.3041(4) 0.1377(3) 0.3864(3) 0.0264(9) Uani 1 1 d . . . . .
H22A H 0.207315 0.133796 0.379150 0.040 Uiso 1 1 calc R . . . .
H22B H 0.337511 0.069377 0.367469 0.040 Uiso 1 1 calc R . . . .
H22C H 0.339041 0.167686 0.451403 0.040 Uiso 1 1 calc R . . . .
C22B C 1.1786(4) 0.3967(3) 0.5986(3) 0.0299(10) Uani 1 1 d . . . . .
H22D H 1.275208 0.396692 0.603714 0.045 Uiso 1 1 calc R . . . .
H22E H 1.147215 0.341143 0.622165 0.045 Uiso 1 1 calc R . . . .
H22F H 1.140467 0.387579 0.533616 0.045 Uiso 1 1 calc R . . . .
C23A C 0.3038(4) 0.3105(3) 0.3532(3) 0.0233(9) Uani 1 1 d . . . . .
H23A H 0.207054 0.310886 0.345009 0.035 Uiso 1 1 calc R . . . .
H23B H 0.338709 0.341161 0.418033 0.035 Uiso 1 1 calc R . . . .
H23C H 0.337161 0.349518 0.313624 0.035 Uiso 1 1 calc R . . . .
C23B C 1.1760(4) 0.5864(3) 0.6204(3) 0.0296(10) Uani 1 1 d . . . . .
H23D H 1.272590 0.592307 0.626530 0.044 Uiso 1 1 calc R . . . .
H23E H 1.138342 0.576947 0.555320 0.044 Uiso 1 1 calc R . . . .
H23F H 1.142556 0.648230 0.657361 0.044 Uiso 1 1 calc R . . . .
O1A O 0.7091(2) 0.16990(19) 0.32763(17) 0.0221(6) Uani 1 1 d . . . . .
O1B O 0.7782(2) 0.46291(18) 0.66295(17) 0.0205(6) Uani 1 1 d . . . . .
O2A O 0.6056(2) 0.15700(19) 0.18074(16) 0.0202(6) Uani 1 1 d . . . . .
O2B O 0.8860(2) 0.53959(18) 0.80711(16) 0.0187(6) Uani 1 1 d . . . . .
O3A O 0.5928(2) 0.01232(18) 0.27899(16) 0.0194(6) Uani 1 1 d . . . . .
O3B O 0.8968(2) 0.33876(18) 0.72181(17) 0.0198(6) Uani 1 1 d . . . . .
O5A O 0.3467(2) 0.22580(18) 0.17529(16) 0.0179(5) Uani 1 1 d . . . . .
O5B O 1.1405(2) 0.61050(18) 0.80284(16) 0.0193(6) Uani 1 1 d . . . . .
O8A O 0.4934(2) 0.20610(18) 0.34018(16) 0.0195(6) Uani 1 1 d . . . . .
O8B O 0.9906(2) 0.49101(18) 0.64382(16) 0.0202(6) Uani 1 1 d . . . . .
O9A O 0.4122(2) 0.07571(17) 0.21099(16) 0.0164(5) Uani 1 1 d . . . . .
O9B O 1.0788(2) 0.44104(17) 0.77786(16) 0.0169(5) Uani 1 1 d . . . . .
F1A F 0.9750(2) 0.19043(18) 0.37658(17) 0.0367(6) Uani 1 1 d . . . . .
F1B F 0.5892(2) 0.3665(2) 0.49840(15) 0.0467(7) Uani 1 1 d . . . . .
F2A F 0.9843(2) 0.0497(2) 0.41528(19) 0.0493(8) Uani 1 1 d . . . . .
F2B F 0.4985(2) 0.29848(18) 0.58949(17) 0.0404(7) Uani 1 1 d . . . . .
F3A F 0.9002(2) 0.1777(3) 0.49752(17) 0.0699(10) Uani 1 1 d . . . . .
F3B F 0.5159(2) 0.45922(17) 0.61440(16) 0.0350(6) Uani 1 1 d . . . . .
F4A F 0.8306(3) -0.1430(2) 0.28876(19) 0.0509(7) Uani 1 1 d . . . . .
F4B F 0.6673(2) 0.14936(16) 0.59076(16) 0.0359(6) Uani 1 1 d . . . . .
F5A F 0.6411(2) -0.15481(19) 0.32842(19) 0.0511(8) Uani 1 1 d . . . . .
F5B F 0.6709(2) 0.18623(18) 0.73771(16) 0.0383(6) Uani 1 1 d . . . . .
F6A F 0.8048(3) -0.0901(2) 0.42987(17) 0.0481(7) Uani 1 1 d . . . . .
F6B F 0.8480(2) 0.14356(16) 0.68014(17) 0.0359(6) Uani 1 1 d . . . . .
P1A P 0.55836(9) 0.12544(7) 0.26688(7) 0.0179(2) Uani 1 1 d . . . . .
P1B P 0.93063(9) 0.45623(7) 0.72337(7) 0.0178(2) 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
C3A C4A 1.390(5) . ?
C3A C12A 1.375(5) . ?
C3A O2A 1.401(4) . ?
C3B C4B 1.390(5) . ?
C3B C12B 1.368(5) . ?
C3B O2B 1.405(4) . ?
C4A C15A 1.375(5) . ?
C4A O5A 1.386(4) . ?
C4B C15B 1.370(5) . ?
C4B O5B 1.385(4) . ?
C6A C7A 1.535(5) . ?
C6A C16A 1.507(5) . ?
C6A O5A 1.446(4) . ?
C6A O9A 1.409(4) . ?
C6B C7B 1.542(5) . ?
C6B C16B 1.500(5) . ?
C6B O5B 1.444(4) . ?
C6B O9B 1.411(4) . ?
C7A C22A 1.511(5) . ?
C7A C23A 1.510(5) . ?
C7A O8A 1.474(4) . ?
C7B C22B 1.507(5) . ?
C7B C23B 1.513(5) . ?
C7B O8B 1.482(4) . ?
C8A C9A 1.318(5) . ?
C8A C10A 1.495(5) . ?
C8A O1A 1.344(4) . ?
C8B C9B 1.325(5) . ?
C8B C10B 1.485(5) . ?
C8B O1B 1.338(4) . ?
C9A C11A 1.491(5) . ?
C9A O3A 1.386(4) . ?
C9B C11B 1.480(5) . ?
C9B O3B 1.391(4) . ?
C10A F1A 1.326(4) . ?
C10A F2A 1.318(5) . ?
C10A F3A 1.316(4) . ?
C10B F1B 1.325(4) . ?
C10B F2B 1.323(4) . ?
C10B F3B 1.321(4) . ?
C11A F4A 1.336(5) . ?
C11A F5A 1.320(4) . ?
C11A F6A 1.316(4) . ?
C11B F4B 1.324(4) . ?
C11B F5B 1.346(4) . ?
C11B F6B 1.330(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.389(5) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.382(5) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.386(5) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.392(5) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.385(5) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.382(5) . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C16A C17A 1.386(5) . ?
C16A C21A 1.376(5) . ?
C16B C17B 1.377(5) . ?
C16B C21B 1.395(5) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.378(5) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.391(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.372(5) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.380(5) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.377(5) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.375(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.388(5) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.379(5) . ?
C21A H21A 0.9500 . ?
C21B H21B 0.9500 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
O1A P1A 1.709(2) . ?
O1B P1B 1.707(2) . ?
O2A P1A 1.593(3) . ?
O2B P1B 1.597(3) . ?
O3A P1A 1.626(3) . ?
O3B P1B 1.629(3) . ?
O8A P1A 1.574(2) . ?
O8B P1B 1.584(3) . ?
O9A P1A 1.666(2) . ?
O9B P1B 1.658(2) . ?

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
C4A C3A O2A 121.9(3) . . ?
C12A C3A C4A 120.3(3) . . ?
C12A C3A O2A 117.8(3) . . ?
C4B C3B O2B 120.9(3) . . ?
C12B C3B C4B 120.9(3) . . ?
C12B C3B O2B 118.0(3) . . ?
C15A C4A C3A 120.3(3) . . ?
C15A C4A O5A 120.4(3) . . ?
O5A C4A C3A 119.1(3) . . ?
C15B C4B C3B 120.0(4) . . ?
C15B C4B O5B 120.6(3) . . ?
O5B C4B C3B 119.2(3) . . ?
C16A C6A C7A 118.2(3) . . ?
O5A C6A C7A 105.6(3) . . ?
O5A C6A C16A 110.5(3) . . ?
O9A C6A C7A 103.0(3) . . ?
O9A C6A C16A 110.9(3) . . ?
O9A C6A O5A 108.0(3) . . ?
C16B C6B C7B 117.3(3) . . ?
O5B C6B C7B 106.0(3) . . ?
O5B C6B C16B 110.3(3) . . ?
O9B C6B C7B 102.8(3) . . ?
O9B C6B C16B 111.4(3) . . ?
O9B C6B O5B 108.4(3) . . ?
C22A C7A C6A 111.8(3) . . ?
C23A C7A C6A 114.9(3) . . ?
C23A C7A C22A 113.1(3) . . ?
O8A C7A C6A 101.3(3) . . ?
O8A C7A C22A 107.3(3) . . ?
O8A C7A C23A 107.4(3) . . ?
C22B C7B C6B 112.7(3) . . ?
C22B C7B C23B 113.2(3) . . ?
C23B C7B C6B 115.1(3) . . ?
O8B C7B C6B 100.8(3) . . ?
O8B C7B C22B 106.6(3) . . ?
O8B C7B C23B 107.1(3) . . ?
C9A C8A C10A 130.9(4) . . ?
C9A C8A O1A 113.4(3) . . ?
O1A C8A C10A 115.7(3) . . ?
C9B C8B C10B 131.7(3) . . ?
C9B C8B O1B 113.4(3) . . ?
O1B C8B C10B 114.8(3) . . ?
C8A C9A C11A 133.6(3) . . ?
C8A C9A O3A 111.3(3) . . ?
O3A C9A C11A 115.1(3) . . ?
C8B C9B C11B 133.6(3) . . ?
C8B C9B O3B 110.9(3) . . ?
O3B C9B C11B 115.5(3) . . ?
F1A C10A C8A 111.1(3) . . ?
F2A C10A C8A 111.3(3) . . ?
F2A C10A F1A 107.4(3) . . ?
F3A C10A C8A 112.3(3) . . ?
F3A C10A F1A 106.2(3) . . ?
F3A C10A F2A 108.3(3) . . ?
F1B C10B C8B 111.3(3) . . ?
F2B C10B C8B 112.5(3) . . ?
F2B C10B F1B 107.5(3) . . ?
F3B C10B C8B 111.4(3) . . ?
F3B C10B F1B 106.5(3) . . ?
F3B C10B F2B 107.3(3) . . ?
F4A C11A C9A 112.6(3) . . ?
F5A C11A C9A 111.3(3) . . ?
F5A C11A F4A 106.0(3) . . ?
F6A C11A C9A 112.1(3) . . ?
F6A C11A F4A 106.4(3) . . ?
F6A C11A F5A 108.0(3) . . ?
F4B C11B C9B 112.9(3) . . ?
F4B C11B F5B 106.6(3) . . ?
F4B C11B F6B 107.7(3) . . ?
F5B C11B C9B 112.2(3) . . ?
F6B C11B C9B 111.1(3) . . ?
F6B C11B F5B 105.9(3) . . ?
C3A C12A H12A 120.2 . . ?
C3A C12A C13A 119.6(4) . . ?
C13A C12A H12A 120.2 . . ?
C3B C12B H12B 120.4 . . ?
C3B C12B C13B 119.2(4) . . ?
C13B C12B H12B 120.4 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0(4) . . ?
C14A C13A H13A 120.0 . . ?
C12B C13B H13B 119.9 . . ?
C12B C13B C14B 120.1(4) . . ?
C14B C13B H13B 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C15A C14A C13A 120.2(3) . . ?
C15A C14A H14A 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B C13B 120.1(3) . . ?
C15B C14B H14B 119.9 . . ?
C4A C15A C14A 119.6(3) . . ?
C4A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C4B C15B C14B 119.6(3) . . ?
C4B C15B H15B 120.2 . . ?
C14B C15B H15B 120.2 . . ?
C17A C16A C6A 118.9(3) . . ?
C21A C16A C6A 122.0(3) . . ?
C21A C16A C17A 118.9(3) . . ?
C17B C16B C6B 121.4(3) . . ?
C17B C16B C21B 119.3(3) . . ?
C21B C16B C6B 119.3(3) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A C16A 120.6(3) . . ?
C18A C17A H17A 119.7 . . ?
C16B C17B H17B 120.0 . . ?
C16B C17B C18B 119.9(4) . . ?
C18B C17B H17B 120.0 . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A C17A 120.3(4) . . ?
C19A C18A H18A 119.8 . . ?
C17B C18B H18B 119.9 . . ?
C19B C18B C17B 120.1(4) . . ?
C19B C18B H18B 119.9 . . ?
C18A C19A H19A 120.2 . . ?
C18A C19A C20A 119.7(3) . . ?
C20A C19A H19A 120.2 . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B C18B 120.2(4) . . ?
C20B C19B H19B 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C19A C20A C21A 120.1(4) . . ?
C21A C20A H20A 119.9 . . ?
C19B C20B H20B 120.1 . . ?
C19B C20B C21B 119.8(3) . . ?
C21B C20B H20B 120.1 . . ?
C16A C21A C20A 120.4(4) . . ?
C16A C21A H21A 119.8 . . ?
C20A C21A H21A 119.8 . . ?
C16B C21B H21B 119.7 . . ?
C20B C21B C16B 120.6(3) . . ?
C20B C21B H21B 119.7 . . ?
C7A C22A H22A 109.5 . . ?
C7A C22A H22B 109.5 . . ?
C7A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C7B C22B H22D 109.5 . . ?
C7B C22B H22E 109.5 . . ?
C7B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C7A C23A H23A 109.5 . . ?
C7A C23A H23B 109.5 . . ?
C7A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C7B C23B H23D 109.5 . . ?
C7B C23B H23E 109.5 . . ?
C7B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C8A O1A P1A 111.7(2) . . ?
C8B O1B P1B 112.2(2) . . ?
C3A O2A P1A 125.3(2) . . ?
C3B O2B P1B 125.1(2) . . ?
C9A O3A P1A 113.8(2) . . ?
C9B O3B P1B 113.9(2) . . ?
C4A O5A C6A 114.5(3) . . ?
C4B O5B C6B 113.9(3) . . ?
C7A O8A P1A 115.3(2) . . ?
C7B O8B P1B 115.0(2) . . ?
C6A O9A P1A 109.4(2) . . ?
C6B O9B P1B 109.5(2) . . ?
O2A P1A O1A 87.30(12) . . ?
O2A P1A O3A 117.03(14) . . ?
O2A P1A O9A 95.57(12) . . ?
O3A P1A O1A 89.81(12) . . ?
O3A P1A O9A 86.68(12) . . ?
O8A P1A O1A 88.03(12) . . ?
O8A P1A O2A 119.68(14) . . ?
O8A P1A O3A 123.05(14) . . ?
O8A P1A O9A 92.68(12) . . ?
O9A P1A O1A 176.21(13) . . ?
O2B P1B O1B 87.78(12) . . ?
O2B P1B O3B 115.79(14) . . ?
O2B P1B O9B 95.79(12) . . ?
O3B P1B O1B 89.69(12) . . ?
O3B P1B O9B 86.88(12) . . ?
O8B P1B O1B 87.34(12) . . ?
O8B P1B O2B 119.61(14) . . ?
O8B P1B O3B 124.33(14) . . ?
O8B P1B O9B 92.69(12) . . ?
O9B P1B O1B 175.86(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4562(10)
2 0.5438(10)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: penthane'
####################################################################### 
# 
# 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_mir215_corr
_database_code_depnum_ccdc_archive 'CCDC 2085034'
loop_
_audit_author_name
_audit_author_address
'Igor Litvinov'
;Arbuzov Institute of Organic and Physical Chemistry RAS
Russia
;
_audit_update_record             
;
2021-05-21 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-17
_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         'C23 H19 F6 O6 P'
_chemical_formula_sum            'C23 H19 F6 O6 P'
_chemical_formula_weight         536.35
_chemical_melting_point          420
_chemical_oxdiff_formula         C23H19F6O6P
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'
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'

_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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   10.12410(10)
_cell_length_b                   13.5556(2)
_cell_length_c                   34.2865(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.1110(10)
_cell_angle_gamma                90
_cell_volume                     4658.35(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11563
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      76.0550
_cell_measurement_theta_min      2.5980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0602
-1 0 0 0.0640
0 2 1 0.0446
0 -2 -1 0.0380
0 0 -1 0.0622
0 0 1 0.0572
0 1 -2 0.0510
0 -1 2 0.0652

_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.083
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9996 -0.0022 0.0003 -0.0778 0.1254 -0.0426
-0.9996 0.0022 -0.0003 0.0778 -0.1254 0.0426
0.0023 1.9978 0.9976 0.1824 0.1358 0.0437
-0.0023 -1.9978 -0.9976 -0.1824 -0.1358 -0.0437
-0.0000 0.0001 -0.9998 -0.0177 -0.0047 0.0415
0.0000 -0.0001 0.9998 0.0177 0.0047 -0.0415
0.0011 0.9990 -2.0006 0.0469 0.0561 0.1256
-0.0011 -0.9990 2.0006 -0.0469 -0.0561 -0.1256

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            16879
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.466
_diffrn_reflns_theta_min         2.603
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  19.00   0.50    0.19    --  -47.45  19.00  60.00   92
  2  ω    -63.00 -38.00   0.50    0.76    -- -105.86  61.00 120.00   50
  3  ω   -106.00 -41.00   0.50    0.76    -- -105.86  77.00 120.00  130
  4  ω    -74.00  -8.00   0.50    0.19    --  -47.45  93.00 -85.00  132
  5  ω    -24.00  78.00   0.50    0.19    --   47.45 -93.00 162.00  204
  6  ω     66.00 100.00   0.50    0.76    --  105.86 -93.00 162.00   68
  7  ω     35.00  69.00   0.50    0.76    --  105.86 -61.00  30.00   68
  8  ω     63.00 106.00   0.50    0.76    --  105.86 -94.00  30.00   86
  9  ω     37.00  71.00   0.50    0.76    --  105.86 -61.00  60.00   68
 10  ω     34.00  71.00   0.50    0.76    --  105.86 -61.00   0.00   74
 11  ω     33.00  71.00   0.50    0.76    --  105.86 -61.00 -60.00   76
 12  ω     33.00  71.00   0.50    0.76    --  105.86 -61.00-120.00   76
 13  ω     35.00  71.00   0.50    0.76    --  105.86 -61.00-150.00   72
 14  ω     33.00  71.00   0.50    0.76    --  105.86 -61.00-180.00   76
 15  ω     34.00  71.00   0.50    0.76    --  105.86 -61.00 -30.00   74
 16  ω    116.00 175.00   0.50    0.76    --  105.86  61.00-120.00  118
 17  ω     83.00 178.00   0.50    0.76    --  105.86  93.00 -85.00  190
 18  ω     76.00 120.00   0.50    0.19    --   47.45 125.00 120.00   88
 19  ω    -25.00  26.00   0.50    0.19    --   47.45 -19.00-120.00  102
 20  ω   -112.00 -75.00   0.50    0.19    --  -47.45-125.00-120.00   74
 21  ω    -66.00 -40.00   0.50    0.76    -- -105.86  61.00-120.00   52
 22  ω    -65.00 -39.00   0.50    0.76    -- -105.86  93.00 -85.00   52
 23  ω   -102.00 -69.00   0.50    0.76    -- -105.86  93.00 -85.00   66
 24  ω   -154.00-129.00   0.50    0.76    -- -105.86 -93.00 162.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0777011000
_diffrn_orient_matrix_UB_12      0.0825528000
_diffrn_orient_matrix_UB_13      0.0177183000
_diffrn_orient_matrix_UB_21      0.1255642000
_diffrn_orient_matrix_UB_22      0.0654609000
_diffrn_orient_matrix_UB_23      0.0047248000
_diffrn_orient_matrix_UB_31      -0.0425525000
_diffrn_orient_matrix_UB_32      0.0426585000
_diffrn_orient_matrix_UB_33      -0.0415193000
_diffrn_oxdiff_digest_frames     
;
01a6fd37ee132400441f39c2008aa09a3a000484745
;
_diffrn_oxdiff_digest_hkl        
;
016bb0c61c0236d4c6806788e915ca9fb9e542
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4367
_reflns_number_total             4739
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.056
_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)+(0.0480P)²+4.9793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21)
;
_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
P1 P -0.18879(3) -0.21074(2) -0.63416(2) 0.01373(10) Uani 1 1 d . . . . .
F1 F 0.06693(12) -0.49337(8) -0.63084(4) 0.0444(3) Uani 1 1 d . . . . .
F2 F 0.05921(13) -0.48023(8) -0.56936(3) 0.0460(3) Uani 1 1 d . . . . .
F3 F -0.11867(11) -0.51183(8) -0.60975(5) 0.0515(3) Uani 1 1 d . . . . .
F4 F 0.13477(11) -0.24825(10) -0.53160(3) 0.0439(3) Uani 1 1 d . . . . .
F5 F 0.23893(10) -0.33398(8) -0.57032(3) 0.0368(3) Uani 1 1 d . . . . .
F6 F 0.22055(9) -0.17729(8) -0.57776(3) 0.0351(2) Uani 1 1 d . . . . .
O1 O -0.03541(10) -0.18739(7) -0.60773(3) 0.0177(2) Uani 1 1 d . . . . .
O2 O -0.14065(9) -0.15009(7) -0.66971(3) 0.0165(2) Uani 1 1 d . . . . .
O3 O -0.15635(10) -0.32892(7) -0.63225(3) 0.0169(2) Uani 1 1 d . . . . .
O5 O -0.40012(9) -0.07736(7) -0.67017(3) 0.0155(2) Uani 1 1 d . . . . .
O8 O -0.25224(9) -0.15367(7) -0.60099(3) 0.0161(2) Uani 1 1 d . . . . .
O9 O -0.33763(9) -0.24061(7) -0.65833(3) 0.0143(2) Uani 1 1 d . . . . .
C3 C -0.22208(14) -0.12691(10) -0.70516(4) 0.0159(3) Uani 1 1 d . . . . .
C4 C -0.35090(14) -0.09106(10) -0.70536(4) 0.0158(3) Uani 1 1 d . . . . .
C6 C -0.43161(13) -0.16852(9) -0.65139(4) 0.0144(3) Uani 1 1 d . . . . .
C7 C -0.39948(13) -0.15012(10) -0.60661(4) 0.0158(3) Uani 1 1 d . . . . .
C8 C 0.02905(14) -0.27133(10) -0.59594(4) 0.0172(3) Uani 1 1 d . . . . .
C9 C -0.03641(14) -0.35203(11) -0.60927(4) 0.0181(3) Uani 1 1 d . . . . .
C10 C 0.15711(15) -0.25848(12) -0.56864(5) 0.0228(3) Uani 1 1 d . . . . .
C11 C -0.00795(16) -0.45970(11) -0.60426(5) 0.0258(3) Uani 1 1 d . . . . .
C12 C -0.16703(14) -0.13502(10) -0.73974(4) 0.0178(3) Uani 1 1 d . . . . .
H12 H -0.081069 -0.159527 -0.739390 0.021 Uiso 1 1 calc R . . . .
C13 C -0.24198(15) -0.10601(10) -0.77504(4) 0.0196(3) Uani 1 1 d . . . . .
H13 H -0.205467 -0.110023 -0.798404 0.023 Uiso 1 1 calc R . . . .
C14 C -0.37098(15) -0.07112(10) -0.77550(4) 0.0202(3) Uani 1 1 d . . . . .
H14 H -0.420667 -0.052140 -0.799209 0.024 Uiso 1 1 calc R . . . .
C15 C -0.42648(14) -0.06434(10) -0.74079(4) 0.0184(3) Uani 1 1 d . . . . .
H15 H -0.513580 -0.042070 -0.741262 0.022 Uiso 1 1 calc R . . . .
C16 C -0.57181(13) -0.20100(10) -0.66670(4) 0.0151(3) Uani 1 1 d . . . . .
C17 C -0.67492(14) -0.13234(10) -0.66888(4) 0.0184(3) Uani 1 1 d . . . . .
H17 H -0.655894 -0.066653 -0.662576 0.022 Uiso 1 1 calc R . . . .
C18 C -0.80635(14) -0.16168(11) -0.68047(5) 0.0215(3) Uani 1 1 d . . . . .
H18 H -0.875164 -0.115944 -0.681324 0.026 Uiso 1 1 calc R . . . .
C19 C -0.83450(15) -0.25874(12) -0.69069(5) 0.0259(3) Uani 1 1 d . . . . .
H19 H -0.922315 -0.278339 -0.698439 0.031 Uiso 1 1 calc R . . . .
C20 C -0.73207(16) -0.32695(11) -0.68942(6) 0.0295(4) Uani 1 1 d . . . . .
H20 H -0.751322 -0.392028 -0.696695 0.035 Uiso 1 1 calc R . . . .
C21 C -0.60041(15) -0.29861(11) -0.67729(5) 0.0224(3) Uani 1 1 d . . . . .
H21 H -0.531969 -0.344699 -0.676279 0.027 Uiso 1 1 calc R . . . .
C22 C -0.43899(14) -0.04991(11) -0.59197(4) 0.0204(3) Uani 1 1 d . . . . .
H22A H -0.535188 -0.042743 -0.597211 0.024 Uiso 1 1 calc R . . . .
H22B H -0.399468 0.001692 -0.606153 0.024 Uiso 1 1 calc R . . . .
C23 C -0.39275(16) -0.03824(12) -0.54774(5) 0.0252(3) Uani 1 1 d . . . . .
H23A H -0.296018 -0.037139 -0.542911 0.030 Uiso 1 1 calc R . . . .
H23B H -0.424928 0.024108 -0.538879 0.030 Uiso 1 1 calc R . . . .
C24 C -0.44403(16) -0.12243(13) -0.52425(5) 0.0279(3) Uani 1 1 d . . . . .
H24A H -0.408723 -0.115094 -0.496597 0.033 Uiso 1 1 calc R . . . .
H24B H -0.540572 -0.119216 -0.526750 0.033 Uiso 1 1 calc R . . . .
C25 C -0.40232(16) -0.22255(12) -0.53895(4) 0.0250(3) Uani 1 1 d . . . . .
H25A H -0.305974 -0.228581 -0.533734 0.030 Uiso 1 1 calc R . . . .
H25B H -0.440627 -0.274628 -0.524704 0.030 Uiso 1 1 calc R . . . .
C26 C -0.44830(14) -0.23487(11) -0.58307(4) 0.0196(3) Uani 1 1 d . . . . .
H26A H -0.414491 -0.296733 -0.591877 0.024 Uiso 1 1 calc R . . . .
H26B H -0.544987 -0.237391 -0.587868 0.024 Uiso 1 1 calc R . . . .


_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 O1 1.7134(10) . ?
P1 O2 1.6021(10) . ?
P1 O3 1.6347(10) . ?
P1 O8 1.5846(10) . ?
P1 O9 1.6640(10) . ?
F1 C11 1.345(2) . ?
F2 C11 1.3197(19) . ?
F3 C11 1.3159(19) . ?
F4 C10 1.3283(19) . ?
F5 C10 1.3231(18) . ?
F6 C10 1.3335(19) . ?
O1 C8 1.3453(17) . ?
O2 C3 1.4046(16) . ?
O3 C9 1.3869(16) . ?
O5 C4 1.3812(17) . ?
O5 C6 1.4496(15) . ?
O8 C7 1.4767(16) . ?
O9 C6 1.4074(15) . ?
C3 C4 1.3909(19) . ?
C3 C12 1.384(2) . ?
C4 C15 1.389(2) . ?
C6 C7 1.5439(19) . ?
C6 C16 1.5079(18) . ?
C7 C22 1.5213(19) . ?
C7 C26 1.5259(19) . ?
C8 C9 1.326(2) . ?
C8 C10 1.498(2) . ?
C9 C11 1.493(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.387(2) . ?
C14 C15 1.389(2) . ?
C16 C17 1.3927(19) . ?
C16 C21 1.392(2) . ?
C17 C18 1.392(2) . ?
C18 C19 1.381(2) . ?
C19 C20 1.385(2) . ?
C20 C21 1.393(2) . ?
C22 C23 1.531(2) . ?
C23 C24 1.529(2) . ?
C24 C25 1.528(2) . ?
C25 C26 1.528(2) . ?

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
O2 P1 O1 87.55(5) . . ?
O2 P1 O3 116.90(5) . . ?
O2 P1 O9 95.59(5) . . ?
O3 P1 O1 89.88(5) . . ?
O3 P1 O9 86.80(5) . . ?
O8 P1 O1 87.66(5) . . ?
O8 P1 O2 119.55(5) . . ?
O8 P1 O3 123.31(5) . . ?
O8 P1 O9 92.63(5) . . ?
O9 P1 O1 176.21(5) . . ?
C8 O1 P1 111.58(9) . . ?
C3 O2 P1 124.66(9) . . ?
C9 O3 P1 113.52(9) . . ?
C4 O5 C6 113.73(10) . . ?
C7 O8 P1 115.22(8) . . ?
C6 O9 P1 109.46(8) . . ?
C4 C3 O2 121.19(12) . . ?
C12 C3 O2 117.74(12) . . ?
C12 C3 C4 120.95(13) . . ?
O5 C4 C3 119.75(12) . . ?
O5 C4 C15 120.44(12) . . ?
C15 C4 C3 119.72(13) . . ?
O5 C6 C7 105.98(10) . . ?
O5 C6 C16 110.45(10) . . ?
O9 C6 O5 108.69(10) . . ?
O9 C6 C7 103.16(10) . . ?
O9 C6 C16 111.35(11) . . ?
C16 C6 C7 116.70(11) . . ?
O8 C7 C6 101.06(10) . . ?
O8 C7 C22 107.07(11) . . ?
O8 C7 C26 107.62(11) . . ?
C22 C7 C6 116.37(11) . . ?
C22 C7 C26 112.19(12) . . ?
C26 C7 C6 111.47(11) . . ?
O1 C8 C10 115.45(12) . . ?
C9 C8 O1 113.35(12) . . ?
C9 C8 C10 131.11(13) . . ?
O3 C9 C11 115.19(12) . . ?
C8 C9 O3 111.37(12) . . ?
C8 C9 C11 133.45(13) . . ?
F4 C10 F6 106.89(13) . . ?
F4 C10 C8 111.12(12) . . ?
F5 C10 F4 108.33(13) . . ?
F5 C10 F6 107.64(13) . . ?
F5 C10 C8 112.01(13) . . ?
F6 C10 C8 110.64(12) . . ?
F1 C11 C9 111.83(13) . . ?
F2 C11 F1 105.97(13) . . ?
F2 C11 C9 112.14(13) . . ?
F3 C11 F1 105.72(14) . . ?
F3 C11 F2 109.64(15) . . ?
F3 C11 C9 111.21(13) . . ?
C3 C12 C13 119.12(13) . . ?
C14 C13 C12 120.21(13) . . ?
C13 C14 C15 120.47(13) . . ?
C14 C15 C4 119.50(13) . . ?
C17 C16 C6 119.02(12) . . ?
C21 C16 C6 121.30(12) . . ?
C21 C16 C17 119.64(13) . . ?
C18 C17 C16 120.23(13) . . ?
C19 C18 C17 119.97(13) . . ?
C18 C19 C20 120.07(14) . . ?
C19 C20 C21 120.39(14) . . ?
C16 C21 C20 119.68(13) . . ?
C7 C22 C23 111.18(12) . . ?
C24 C23 C22 111.44(13) . . ?
C25 C24 C23 111.03(13) . . ?
C26 C25 C24 111.34(13) . . ?
C7 C26 C25 111.43(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.774
