# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2416286'
loop_
_audit_author_name
_audit_author_address
'Zhang Shuaibo' 'Dalian University of Technology'
_audit_update_record             
;
2025-01-11 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 F3 O3 P'
_chemical_formula_sum            'C25 H24 F3 O3 P'
_chemical_formula_weight         460.41
_chemical_absolute_configuration unk
_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 0.0181 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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.608(3)
_cell_length_b                   5.6779(7)
_cell_length_c                   18.838(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.948(9)
_cell_angle_gamma                90
_cell_volume                     2365.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    307.00
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      4.21
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1419 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.7850.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26124
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.431
_diffrn_reflns_theta_min         2.397
_diffrn_ambient_temperature      307.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                4239
_reflns_number_total             4499
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 1759 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.043(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4499
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.098
_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)+(0.0796P)²+0.2785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O00J-C00Q \\sim O00K-C00Q
 with sigma of 0.02
 O00J-C1 \\sim O00K-C1A
 with sigma of 0.02
 C00Q-C1 \\sim C00Q-C1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O00J \\sim C1 \\sim O00K \\sim C1A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O00J, C00Q, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00Q, O00K, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O00K)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=1-FVAR(1)
 Sof(O00J)=Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(H1c)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C004(H004)
6.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P)
6.c Idealised Me refined as rotating group:
 C00S(H00i,H00j,H00n), C00T(H00q,H00r,H00s), C1(H1a,H1b,H1c), C1A(H1Aa,H1Ab,
 H1Ac)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.74073(3) 0.39617(11) 0.72703(3) 0.0543(2) Uani 1 1 d . . . . .
O002 O 0.86886(12) 0.5974(5) 0.48853(13) 0.0839(7) Uani 1 1 d . . . . .
O003 O 0.75115(11) 0.1422(4) 0.74502(12) 0.0739(6) Uani 1 1 d . . . . .
C004 C 0.76724(12) 0.5931(5) 0.80501(14) 0.0552(6) Uani 1 1 d . . . . .
H004 H 0.759687 0.756027 0.788480 0.066 Uiso 1 1 calc R U . . .
C005 C 0.83840(14) 0.5730(6) 0.54384(15) 0.0635(7) Uani 1 1 d . . . . .
C006 C 0.68282(13) 0.6956(6) 0.86670(16) 0.0641(7) Uani 1 1 d . . . . .
H006 H 0.677369 0.831904 0.838735 0.077 Uiso 1 1 calc R U . . .
C007 C 0.72919(12) 0.5424(5) 0.86067(13) 0.0549(6) Uani 1 1 d . . . . .
C008 C 0.66214(13) 0.4688(5) 0.70001(14) 0.0593(6) Uani 1 1 d . . . . .
C009 C 0.77705(12) 0.4854(5) 0.65444(14) 0.0553(6) Uani 1 1 d . . . . .
C00A C 0.80781(17) 0.6929(5) 0.65250(16) 0.0715(8) Uani 1 1 d . . . . .
H00A H 0.807502 0.805744 0.688208 0.086 Uiso 1 1 calc R U . . .
C00B C 0.83357(14) 0.5660(7) 0.83531(17) 0.0702(7) Uani 1 1 d . . . . .
H00B H 0.848263 0.416670 0.849583 0.084 Uiso 1 1 calc R U . . .
C00C C 0.62015(17) 0.3294(8) 0.72316(19) 0.0871(11) Uani 1 1 d . . . . .
H00C H 0.632253 0.189763 0.747699 0.105 Uiso 1 1 calc R U . . .
C00D C 0.83954(19) 0.7372(6) 0.59775(17) 0.0785(9) Uani 1 1 d . . . . .
H00D H 0.861229 0.876371 0.597730 0.094 Uiso 1 1 calc R U . . .
C00E C 0.73807(15) 0.3405(6) 0.90375(16) 0.0702(8) Uani 1 1 d . . . . .
H00E H 0.768865 0.235546 0.900062 0.084 Uiso 1 1 calc R U . . .
C00F C 0.58213(17) 0.7348(8) 0.6502(3) 0.1008(13) Uani 1 1 d . . . . .
H00F H 0.569452 0.872120 0.624638 0.121 Uiso 1 1 calc R U . . .
C00G C 0.80492(14) 0.3710(7) 0.54243(15) 0.0689(7) Uani 1 1 d . . . . .
H00G H 0.802570 0.264728 0.504387 0.083 Uiso 1 1 calc R U . . .
C00H C 0.55976(18) 0.3959(14) 0.7101(2) 0.1185(19) Uani 1 1 d . . . . .
H00H H 0.531925 0.300864 0.726602 0.142 Uiso 1 1 calc R U . . .
C00I C 0.64418(16) 0.6497(8) 0.9138(2) 0.0830(10) Uani 1 1 d . . . . .
O00J O 0.4839(4) 0.717(2) 0.6520(5) 0.121(3) Uani 0.531(11) 1 d D U P A 1
C00K C 0.77481(14) 0.3258(5) 0.59739(16) 0.0639(7) Uani 1 1 d . . . . .
H00K H 0.752696 0.187407 0.596592 0.077 Uiso 1 1 calc R U . . .
C00L C 0.6548(2) 0.4510(9) 0.9568(2) 0.0935(12) Uani 1 1 d . . . . .
H00L H 0.630248 0.420337 0.989734 0.112 Uiso 1 1 calc R U . . .
C00M C 0.64278(16) 0.6739(6) 0.6637(2) 0.0833(10) Uani 1 1 d . . . . .
H00M H 0.670488 0.772137 0.648170 0.100 Uiso 1 1 calc R U . . .
F00N F 0.97044(14) 0.7303(14) 0.8281(2) 0.220(3) Uani 1 1 d . . . . .
C00O C 0.87220(17) 0.7423(9) 0.8428(2) 0.0880(10) Uani 1 1 d . . . . .
H00O H 0.857566 0.891570 0.828352 0.106 Uiso 1 1 calc R U . . .
C00P C 0.7008(2) 0.2974(8) 0.9520(2) 0.0921(11) Uani 1 1 d . . . . .
H00P H 0.706920 0.164099 0.981235 0.111 Uiso 1 1 calc R U . . .
C00Q C 0.54073(16) 0.5968(11) 0.6737(2) 0.0976(13) Uani 1 1 d D . . . .
F00R F 0.95614(17) 0.8740(16) 0.9231(3) 0.236(4) Uani 1 1 d . . . . .
C00S C 0.9083(3) 0.7948(12) 0.4919(3) 0.125(2) Uani 1 1 d . . . . .
H00I H 0.930135 0.784579 0.453369 0.188 Uiso 1 1 calc R U . . .
H00J H 0.936379 0.795373 0.537751 0.188 Uiso 1 1 calc R U . . .
H00N H 0.885026 0.937474 0.486843 0.188 Uiso 1 1 calc R U . . .
C00T C 0.5924(2) 0.8129(11) 0.9162(4) 0.134(2) Uani 1 1 d . . . . .
H00Q H 0.604420 0.972120 0.909481 0.201 Uiso 1 1 calc R U . . .
H00R H 0.581011 0.798971 0.962369 0.201 Uiso 1 1 calc R U . . .
H00S H 0.558611 0.771973 0.878272 0.201 Uiso 1 1 calc R U . . .
F00U F 0.95131(16) 0.5113(15) 0.9057(4) 0.238(4) Uani 1 1 d . . . . .
C00V C 0.9359(2) 0.7161(18) 0.8722(3) 0.128(2) Uani 1 1 d . . . . .
C1 C 0.4451(4) 0.691(3) 0.7000(6) 0.119(3) Uani 0.531(11) 1 d D U P A 1
H1A H 0.406764 0.761606 0.679486 0.179 Uiso 0.531(11) 1 calc R U P A 1
H1B H 0.462287 0.768237 0.744965 0.179 Uiso 0.531(11) 1 calc R U P A 1
H1C H 0.439579 0.527136 0.708769 0.179 Uiso 0.531(11) 1 calc R U P A 1
O00K O 0.4798(3) 0.5892(19) 0.6702(7) 0.110(3) Uani 0.469(11) 1 d D U P A 2
C1A C 0.4605(6) 0.817(3) 0.6570(11) 0.142(5) Uani 0.469(11) 1 d D U P A 2
H1AA H 0.463727 0.861065 0.608798 0.213 Uiso 0.469(11) 1 calc R U P A 2
H1AB H 0.485146 0.919775 0.691447 0.213 Uiso 0.469(11) 1 calc R U P A 2
H1AC H 0.419139 0.829478 0.661703 0.213 Uiso 0.469(11) 1 calc R 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
P001 O003 1.489(2) . ?
P001 C004 1.845(3) . ?
P001 C008 1.792(3) . ?
P001 C009 1.807(3) . ?
O002 C005 1.370(3) . ?
O002 C00S 1.426(6) . ?
C004 H004 0.9800 . ?
C004 C007 1.515(4) . ?
C004 C00B 1.498(4) . ?
C005 C00D 1.375(4) . ?
C005 C00G 1.372(5) . ?
C006 H006 0.9300 . ?
C006 C007 1.385(4) . ?
C006 C00I 1.393(5) . ?
C007 C00E 1.395(4) . ?
C008 C00C 1.375(4) . ?
C008 C00M 1.376(5) . ?
C009 C00A 1.372(4) . ?
C009 C00K 1.399(4) . ?
C00A H00A 0.9300 . ?
C00A C00D 1.396(4) . ?
C00B H00B 0.9300 . ?
C00B C00O 1.316(6) . ?
C00C H00C 0.9300 . ?
C00C C00H 1.388(6) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00P 1.382(5) . ?
C00F H00F 0.9300 . ?
C00F C00M 1.385(5) . ?
C00F C00Q 1.363(7) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.376(4) . ?
C00H H00H 0.9300 . ?
C00H C00Q 1.354(8) . ?
C00I C00L 1.380(6) . ?
C00I C00T 1.501(6) . ?
O00J C00Q 1.437(10) . ?
O00J C1 1.391(13) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00P 1.375(7) . ?
C00M H00M 0.9300 . ?
F00N C00V 1.256(6) . ?
C00O H00O 0.9300 . ?
C00O C00V 1.439(6) . ?
C00P H00P 0.9300 . ?
C00Q O00K 1.365(8) . ?
F00R C00V 1.323(9) . ?
C00S H00I 0.9600 . ?
C00S H00J 0.9600 . ?
C00S H00N 0.9600 . ?
C00T H00Q 0.9600 . ?
C00T H00R 0.9600 . ?
C00T H00S 0.9600 . ?
F00U C00V 1.334(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O00K C1A 1.371(16) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?

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
O003 P001 C004 113.31(13) . . ?
O003 P001 C008 112.85(14) . . ?
O003 P001 C009 111.63(13) . . ?
C008 P001 C004 103.08(12) . . ?
C008 P001 C009 107.43(12) . . ?
C009 P001 C004 108.01(13) . . ?
C005 O002 C00S 117.0(3) . . ?
P001 C004 H004 108.2 . . ?
C007 C004 P001 107.38(18) . . ?
C007 C004 H004 108.2 . . ?
C00B C004 P001 112.1(2) . . ?
C00B C004 H004 108.2 . . ?
C00B C004 C007 112.6(2) . . ?
O002 C005 C00D 123.9(3) . . ?
O002 C005 C00G 115.6(3) . . ?
C00G C005 C00D 120.5(3) . . ?
C007 C006 H006 119.3 . . ?
C007 C006 C00I 121.3(3) . . ?
C00I C006 H006 119.3 . . ?
C006 C007 C004 119.1(2) . . ?
C006 C007 C00E 119.2(3) . . ?
C00E C007 C004 121.7(2) . . ?
C00C C008 P001 119.1(3) . . ?
C00C C008 C00M 118.4(3) . . ?
C00M C008 P001 122.1(2) . . ?
C00A C009 P001 125.0(2) . . ?
C00A C009 C00K 118.3(3) . . ?
C00K C009 P001 116.7(2) . . ?
C009 C00A H00A 119.5 . . ?
C009 C00A C00D 121.0(3) . . ?
C00D C00A H00A 119.5 . . ?
C004 C00B H00B 118.2 . . ?
C00O C00B C004 123.5(3) . . ?
C00O C00B H00B 118.2 . . ?
C008 C00C H00C 119.8 . . ?
C008 C00C C00H 120.4(4) . . ?
C00H C00C H00C 119.8 . . ?
C005 C00D C00A 119.3(3) . . ?
C005 C00D H00D 120.3 . . ?
C00A C00D H00D 120.3 . . ?
C007 C00E H00E 120.2 . . ?
C00P C00E C007 119.6(3) . . ?
C00P C00E H00E 120.2 . . ?
C00M C00F H00F 119.4 . . ?
C00Q C00F H00F 119.4 . . ?
C00Q C00F C00M 121.1(5) . . ?
C005 C00G H00G 120.0 . . ?
C005 C00G C00K 119.9(3) . . ?
C00K C00G H00G 120.0 . . ?
C00C C00H H00H 119.5 . . ?
C00Q C00H C00C 121.1(4) . . ?
C00Q C00H H00H 119.5 . . ?
C006 C00I C00T 120.0(4) . . ?
C00L C00I C006 118.1(3) . . ?
C00L C00I C00T 121.9(4) . . ?
C1 O00J C00Q 114.4(9) . . ?
C009 C00K H00K 119.6 . . ?
C00G C00K C009 120.8(3) . . ?
C00G C00K H00K 119.6 . . ?
C00I C00L H00L 119.3 . . ?
C00P C00L C00I 121.4(3) . . ?
C00P C00L H00L 119.3 . . ?
C008 C00M C00F 120.2(4) . . ?
C008 C00M H00M 119.9 . . ?
C00F C00M H00M 119.9 . . ?
C00B C00O H00O 118.3 . . ?
C00B C00O C00V 123.5(6) . . ?
C00V C00O H00O 118.3 . . ?
C00E C00P H00P 119.9 . . ?
C00L C00P C00E 120.3(4) . . ?
C00L C00P H00P 119.9 . . ?
C00F C00Q O00J 105.6(7) . . ?
C00F C00Q O00K 139.1(7) . . ?
C00H C00Q C00F 118.7(4) . . ?
C00H C00Q O00J 135.6(6) . . ?
C00H C00Q O00K 102.1(7) . . ?
O002 C00S H00I 109.5 . . ?
O002 C00S H00J 109.5 . . ?
O002 C00S H00N 109.5 . . ?
H00I C00S H00J 109.5 . . ?
H00I C00S H00N 109.5 . . ?
H00J C00S H00N 109.5 . . ?
C00I C00T H00Q 109.5 . . ?
C00I C00T H00R 109.5 . . ?
C00I C00T H00S 109.5 . . ?
H00Q C00T H00R 109.5 . . ?
H00Q C00T H00S 109.5 . . ?
H00R C00T H00S 109.5 . . ?
F00N C00V C00O 116.6(5) . . ?
F00N C00V F00R 105.5(6) . . ?
F00N C00V F00U 103.3(7) . . ?
F00R C00V C00O 112.2(7) . . ?
F00R C00V F00U 103.3(6) . . ?
F00U C00V C00O 114.5(6) . . ?
O00J C1 H1A 109.5 . . ?
O00J C1 H1B 109.5 . . ?
O00J C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00Q O00K C1A 105.0(11) . . ?
O00K C1A H1AA 109.5 . . ?
O00K C1A H1AB 109.5 . . ?
O00K C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 C004 C007 C006 -102.1(3) . . . . ?
P001 C004 C007 C00E 75.2(3) . . . . ?
P001 C004 C00B C00O 124.5(3) . . . . ?
P001 C008 C00C C00H 172.7(3) . . . . ?
P001 C008 C00M C00F -173.5(3) . . . . ?
P001 C009 C00A C00D 173.6(3) . . . . ?
P001 C009 C00K C00G -175.2(2) . . . . ?
O002 C005 C00D C00A -178.7(3) . . . . ?
O002 C005 C00G C00K 177.2(3) . . . . ?
O003 P001 C004 C007 -64.8(2) . . . . ?
O003 P001 C004 C00B 59.4(2) . . . . ?
O003 P001 C008 C00C 24.6(3) . . . . ?
O003 P001 C008 C00M -162.8(3) . . . . ?
O003 P001 C009 C00A -138.3(3) . . . . ?
O003 P001 C009 C00K 39.6(3) . . . . ?
C004 P001 C008 C00C -98.0(3) . . . . ?
C004 P001 C008 C00M 74.6(3) . . . . ?
C004 P001 C009 C00A -13.1(3) . . . . ?
C004 P001 C009 C00K 164.8(2) . . . . ?
C004 C007 C00E C00P -177.7(3) . . . . ?
C004 C00B C00O C00V 179.7(4) . . . . ?
C005 C00G C00K C009 1.0(5) . . . . ?
C006 C007 C00E C00P -0.4(5) . . . . ?
C006 C00I C00L C00P -2.1(6) . . . . ?
C007 C004 C00B C00O -114.3(3) . . . . ?
C007 C006 C00I C00L 2.6(5) . . . . ?
C007 C006 C00I C00T -176.8(4) . . . . ?
C007 C00E C00P C00L 0.8(6) . . . . ?
C008 P001 C004 C007 57.5(2) . . . . ?
C008 P001 C004 C00B -178.3(2) . . . . ?
C008 P001 C009 C00A 97.4(3) . . . . ?
C008 P001 C009 C00K -84.6(2) . . . . ?
C008 C00C C00H C00Q 0.8(7) . . . . ?
C009 P001 C004 C007 171.05(17) . . . . ?
C009 P001 C004 C00B -64.8(2) . . . . ?
C009 P001 C008 C00C 148.1(3) . . . . ?
C009 P001 C008 C00M -39.4(3) . . . . ?
C009 C00A C00D C005 1.9(6) . . . . ?
C00A C009 C00K C00G 2.8(4) . . . . ?
C00B C004 C007 C006 134.1(3) . . . . ?
C00B C004 C007 C00E -48.6(4) . . . . ?
C00B C00O C00V F00N 107.2(8) . . . . ?
C00B C00O C00V F00R -131.0(7) . . . . ?
C00B C00O C00V F00U -13.7(8) . . . . ?
C00C C008 C00M C00F -0.9(6) . . . . ?
C00C C00H C00Q C00F -0.3(7) . . . . ?
C00C C00H C00Q O00J -179.3(8) . . . . ?
C00C C00H C00Q O00K 177.4(6) . . . . ?
C00D C005 C00G C00K -3.5(5) . . . . ?
C00F C00Q O00K C1A -23.0(17) . . . . ?
C00G C005 C00D C00A 2.1(5) . . . . ?
C00H C00Q O00K C1A 160.0(12) . . . . ?
C00I C006 C007 C004 176.0(3) . . . . ?
C00I C006 C007 C00E -1.3(4) . . . . ?
C00I C00L C00P C00E 0.5(6) . . . . ?
C00K C009 C00A C00D -4.3(5) . . . . ?
C00M C008 C00C C00H -0.2(5) . . . . ?
C00M C00F C00Q C00H -0.8(7) . . . . ?
C00M C00F C00Q O00J 178.4(6) . . . . ?
C00M C00F C00Q O00K -177.5(8) . . . . ?
C00Q C00F C00M C008 1.4(7) . . . . ?
C00S O002 C005 C00D 6.2(5) . . . . ?
C00S O002 C005 C00G -174.6(4) . . . . ?
C00T C00I C00L C00P 177.2(5) . . . . ?
C1 O00J C00Q C00F -145.9(10) . . . . ?
C1 O00J C00Q C00H 33.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
