# Supplementary Information (SI) for Chemical Science.
# 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_aa
_database_code_depnum_ccdc_archive 'CCDC 2409659'
loop_
_audit_author_name
_audit_author_address
'Junhua Wei'
;University
China
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2024-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C29 H31 N P'
_chemical_formula_sum            'C29 H31 I N P'
_chemical_formula_weight         551.42
_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'
I I -0.4742 1.8119 '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'
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                   11.1724(9)
_cell_length_b                   14.0119(9)
_cell_length_c                   17.0939(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.724(4)
_cell_angle_gamma                90
_cell_volume                     2637.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      54.84
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.7668.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27636
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.684
_diffrn_reflns_theta_min         1.849
_diffrn_ambient_temperature      155.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3869
_reflns_number_total             4976
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.436
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.092
_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)+(0.0786P)²+4.0050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00C,H00E), C00M(H00F,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C006(H006), C008(H008), C009(H009), C00A(H00A), C00B(H00B),
 C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
2.c Idealised Me refined as rotating group:
 C00Q(H00M,H00O,H00Q), C00V(H00V,H00W,H00X), C00W(H00Y,H,HA)
;
_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
I001 I 0.31262(3) 0.57631(2) 0.15192(2) 0.02707(15) Uani 1 1 d . . . . .
P002 P 0.69918(12) 0.68468(10) 0.34381(8) 0.0232(3) Uani 1 1 d . . . . .
C003 C 0.7223(6) 0.3934(4) 0.3208(4) 0.0348(14) Uani 1 1 d . . . . .
H003 H 0.7388 0.3471 0.2835 0.042 Uiso 1 1 calc R . . . .
C004 C 0.7024(5) 0.5565(4) 0.3569(3) 0.0286(13) Uani 1 1 d . . . . .
C005 C 0.8373(5) 0.7368(4) 0.3962(3) 0.0298(13) Uani 1 1 d . . . . .
C006 C 0.3737(5) 0.7835(4) 0.4519(4) 0.0352(14) Uani 1 1 d . . . . .
H006 H 0.3052 0.8028 0.4742 0.042 Uiso 1 1 calc R . . . .
N007 N 0.9471(5) 0.5952(4) 0.2844(3) 0.0465(15) Uani 1 1 d . . . . .
C008 C 0.3590(6) 0.7277(4) 0.3840(4) 0.0386(15) Uani 1 1 d . . . . .
H008 H 0.2796 0.7099 0.3591 0.046 Uiso 1 1 calc R . . . .
C009 C 0.5894(5) 0.7826(4) 0.4550(3) 0.0282(12) Uani 1 1 d . . . . .
H009 H 0.6686 0.8018 0.4790 0.034 Uiso 1 1 calc R . . . .
C00A C 0.6936(6) 0.3632(4) 0.3893(4) 0.0388(15) Uani 1 1 d . . . . .
H00A H 0.6894 0.2968 0.3996 0.047 Uiso 1 1 calc R . . . .
C00B C 0.9034(6) 0.6891(5) 0.4620(4) 0.0390(15) Uani 1 1 d . . . . .
H00B H 0.8775 0.6284 0.4775 0.047 Uiso 1 1 calc R . . . .
C00C C 0.5735(5) 0.7260(4) 0.3875(3) 0.0269(12) Uani 1 1 d . . . . .
C00D C 0.6817(5) 0.4899(4) 0.1543(3) 0.0314(13) Uani 1 1 d . . . . .
H00D H 0.6089 0.4569 0.1589 0.038 Uiso 1 1 calc R . . . .
C00E C 0.7295(5) 0.4900(4) 0.3014(3) 0.0288(12) Uani 1 1 d . . . . .
C00F C 0.6711(6) 0.7252(4) 0.2416(3) 0.0315(13) Uani 1 1 d . . . . .
H00C H 0.7493 0.7268 0.2216 0.038 Uiso 1 1 calc R . . . .
H00E H 0.6179 0.6783 0.2093 0.038 Uiso 1 1 calc R . . . .
C00G C 0.4901(5) 0.8110(4) 0.4870(3) 0.0345(14) Uani 1 1 d . . . . .
H00G H 0.5011 0.8495 0.5334 0.041 Uiso 1 1 calc R . . . .
C00H C 0.4566(5) 0.6982(4) 0.3524(3) 0.0316(13) Uani 1 1 d . . . . .
H00H H 0.4453 0.6586 0.3067 0.038 Uiso 1 1 calc R . . . .
C00I C 0.7071(6) 0.5124(4) 0.0803(4) 0.0358(14) Uani 1 1 d . . . . .
H00I H 0.6524 0.4936 0.0341 0.043 Uiso 1 1 calc R . . . .
C00J C 0.8689(5) 0.5651(4) 0.2153(4) 0.0337(14) Uani 1 1 d . . . . .
C00K C 0.6733(6) 0.5249(4) 0.4285(3) 0.0362(14) Uani 1 1 d . . . . .
H00K H 0.6557 0.5705 0.4661 0.043 Uiso 1 1 calc R . . . .
C00L C 0.6695(6) 0.4297(4) 0.4462(4) 0.0399(15) Uani 1 1 d . . . . .
H00L H 0.6511 0.4091 0.4958 0.048 Uiso 1 1 calc R . . . .
C00M C 0.6122(6) 0.8236(4) 0.2300(3) 0.0356(14) Uani 1 1 d . . . . .
H00F H 0.5233 0.8169 0.2270 0.043 Uiso 1 1 calc R . . . .
H00J H 0.6432 0.8641 0.2765 0.043 Uiso 1 1 calc R . . . .
C00N C 1.0085(6) 0.7321(6) 0.5048(4) 0.0480(18) Uani 1 1 d . . . . .
H00N H 1.0551 0.7002 0.5487 0.058 Uiso 1 1 calc R . . . .
C00O C 0.7624(5) 0.5154(4) 0.2220(3) 0.0288(12) Uani 1 1 d . . . . .
C00P C 0.8908(6) 0.5875(4) 0.1398(4) 0.0410(16) Uani 1 1 d . . . . .
H00P H 0.9626 0.6214 0.1343 0.049 Uiso 1 1 calc R . . . .
C00Q C 0.6372(7) 0.8715(5) 0.1565(4) 0.0460(17) Uani 1 1 d . . . . .
H00M H 0.6054 0.8322 0.1102 0.069 Uiso 1 1 calc GR . . . .
H00O H 0.7250 0.8796 0.1597 0.069 Uiso 1 1 calc GR . . . .
H00Q H 0.5975 0.9341 0.1512 0.069 Uiso 1 1 calc GR . . . .
C00R C 1.0430(6) 0.8215(5) 0.4818(4) 0.0473(18) Uani 1 1 d . . . . .
H00R H 1.1136 0.8513 0.5102 0.057 Uiso 1 1 calc R . . . .
C00S C 0.8104(6) 0.5617(4) 0.0727(4) 0.0410(16) Uani 1 1 d . . . . .
H00S H 0.8266 0.5779 0.0215 0.049 Uiso 1 1 calc R . . . .
C00T C 0.8754(6) 0.8260(4) 0.3769(4) 0.0401(15) Uani 1 1 d . . . . .
H00T H 0.8303 0.8598 0.3335 0.048 Uiso 1 1 calc R . . . .
C00U C 0.9770(7) 0.8663(6) 0.4194(5) 0.056(2) Uani 1 1 d . . . . .
H00U H 1.0019 0.9276 0.4046 0.067 Uiso 1 1 calc R . . . .
C00V C 1.0114(7) 0.5187(6) 0.3301(4) 0.058(2) Uani 1 1 d . . . . .
H00V H 0.9542 0.4678 0.3373 0.086 Uiso 1 1 calc GR . . . .
H00W H 1.0498 0.5431 0.3820 0.086 Uiso 1 1 calc GR . . . .
H00X H 1.0740 0.4934 0.3019 0.086 Uiso 1 1 calc GR . . . .
C00W C 1.0302(7) 0.6749(6) 0.2733(5) 0.069(3) Uani 1 1 d . . . . .
H00Y H 1.0946 0.6514 0.2459 0.103 Uiso 1 1 calc GR . . . .
H H 1.0663 0.7008 0.3252 0.103 Uiso 1 1 calc GR . . . .
HA H 0.9844 0.7253 0.2414 0.103 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P002 C004 1.810(6) . ?
P002 C005 1.803(5) . ?
P002 C00C 1.794(6) . ?
P002 C00F 1.813(6) . ?
C003 H003 0.9500 . ?
C003 C00A 1.334(9) . ?
C003 C00E 1.400(8) . ?
C004 C00E 1.399(8) . ?
C004 C00K 1.391(8) . ?
C005 C00B 1.406(8) . ?
C005 C00T 1.379(8) . ?
C006 H006 0.9500 . ?
C006 C008 1.386(9) . ?
C006 C00G 1.391(8) . ?
N007 C00J 1.410(8) . ?
N007 C00V 1.444(9) . ?
N007 C00W 1.484(9) . ?
C008 H008 0.9500 . ?
C008 C00H 1.360(8) . ?
C009 H009 0.9500 . ?
C009 C00C 1.386(7) . ?
C009 C00G 1.376(8) . ?
C00A H00A 0.9500 . ?
C00A C00L 1.405(9) . ?
C00B H00B 0.9500 . ?
C00B C00N 1.409(9) . ?
C00C C00H 1.397(8) . ?
C00D H00D 0.9500 . ?
C00D C00I 1.378(8) . ?
C00D C00O 1.388(8) . ?
C00E C00O 1.507(8) . ?
C00F H00C 0.9900 . ?
C00F H00E 0.9900 . ?
C00F C00M 1.526(8) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00S 1.369(9) . ?
C00J C00O 1.400(8) . ?
C00J C00P 1.389(9) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.370(8) . ?
C00L H00L 0.9500 . ?
C00M H00F 0.9900 . ?
C00M H00J 0.9900 . ?
C00M C00Q 1.492(9) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.387(11) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.382(10) . ?
C00Q H00M 0.9800 . ?
C00Q H00O 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00R H00R 0.9500 . ?
C00R C00U 1.345(11) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00U 1.363(9) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00W H 0.9800 . ?
C00W HA 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C004 P002 C00F 115.2(3) . . ?
C005 P002 C004 110.1(3) . . ?
C005 P002 C00F 110.2(3) . . ?
C00C P002 C004 105.7(3) . . ?
C00C P002 C005 109.1(3) . . ?
C00C P002 C00F 106.2(3) . . ?
C00A C003 H003 118.4 . . ?
C00A C003 C00E 123.2(6) . . ?
C00E C003 H003 118.4 . . ?
C00E C004 P002 125.4(4) . . ?
C00K C004 P002 114.9(4) . . ?
C00K C004 C00E 119.7(5) . . ?
C00B C005 P002 119.7(5) . . ?
C00T C005 P002 121.4(5) . . ?
C00T C005 C00B 118.8(5) . . ?
C008 C006 H006 120.4 . . ?
C008 C006 C00G 119.2(6) . . ?
C00G C006 H006 120.4 . . ?
C00J N007 C00V 114.3(5) . . ?
C00J N007 C00W 115.5(6) . . ?
C00V N007 C00W 111.3(6) . . ?
C006 C008 H008 119.6 . . ?
C00H C008 C006 120.9(6) . . ?
C00H C008 H008 119.6 . . ?
C00C C009 H009 120.1 . . ?
C00G C009 H009 120.1 . . ?
C00G C009 C00C 119.8(5) . . ?
C003 C00A H00A 120.0 . . ?
C003 C00A C00L 120.0(6) . . ?
C00L C00A H00A 120.0 . . ?
C005 C00B H00B 120.3 . . ?
C005 C00B C00N 119.4(6) . . ?
C00N C00B H00B 120.3 . . ?
C009 C00C P002 122.1(4) . . ?
C009 C00C C00H 119.7(5) . . ?
C00H C00C P002 118.2(4) . . ?
C00I C00D H00D 120.0 . . ?
C00I C00D C00O 120.0(6) . . ?
C00O C00D H00D 120.0 . . ?
C003 C00E C00O 118.3(5) . . ?
C004 C00E C003 117.1(5) . . ?
C004 C00E C00O 124.6(5) . . ?
P002 C00F H00C 108.7 . . ?
P002 C00F H00E 108.7 . . ?
H00C C00F H00E 107.6 . . ?
C00M C00F P002 114.2(4) . . ?
C00M C00F H00C 108.7 . . ?
C00M C00F H00E 108.7 . . ?
C006 C00G H00G 119.8 . . ?
C009 C00G C006 120.4(5) . . ?
C009 C00G H00G 119.8 . . ?
C008 C00H C00C 119.9(5) . . ?
C008 C00H H00H 120.0 . . ?
C00C C00H H00H 120.0 . . ?
C00D C00I H00I 119.7 . . ?
C00S C00I C00D 120.7(6) . . ?
C00S C00I H00I 119.7 . . ?
C00O C00J N007 119.8(6) . . ?
C00P C00J N007 121.9(6) . . ?
C00P C00J C00O 118.3(6) . . ?
C004 C00K H00K 119.2 . . ?
C00L C00K C004 121.6(6) . . ?
C00L C00K H00K 119.2 . . ?
C00A C00L H00L 120.8 . . ?
C00K C00L C00A 118.4(6) . . ?
C00K C00L H00L 120.8 . . ?
C00F C00M H00F 109.2 . . ?
C00F C00M H00J 109.2 . . ?
H00F C00M H00J 107.9 . . ?
C00Q C00M C00F 112.2(5) . . ?
C00Q C00M H00F 109.2 . . ?
C00Q C00M H00J 109.2 . . ?
C00B C00N H00N 120.5 . . ?
C00R C00N C00B 119.1(6) . . ?
C00R C00N H00N 120.5 . . ?
C00D C00O C00E 117.9(5) . . ?
C00D C00O C00J 120.1(5) . . ?
C00J C00O C00E 122.0(5) . . ?
C00J C00P H00P 119.3 . . ?
C00S C00P C00J 121.3(6) . . ?
C00S C00P H00P 119.3 . . ?
C00M C00Q H00M 109.5 . . ?
C00M C00Q H00O 109.5 . . ?
C00M C00Q H00Q 109.5 . . ?
H00M C00Q H00O 109.5 . . ?
H00M C00Q H00Q 109.5 . . ?
H00O C00Q H00Q 109.5 . . ?
C00N C00R H00R 119.8 . . ?
C00U C00R C00N 120.3(6) . . ?
C00U C00R H00R 119.8 . . ?
C00I C00S C00P 119.6(6) . . ?
C00I C00S H00S 120.2 . . ?
C00P C00S H00S 120.2 . . ?
C005 C00T H00T 119.6 . . ?
C00U C00T C005 120.7(7) . . ?
C00U C00T H00T 119.6 . . ?
C00R C00U C00T 121.7(7) . . ?
C00R C00U H00U 119.2 . . ?
C00T C00U H00U 119.2 . . ?
N007 C00V H00V 109.5 . . ?
N007 C00V H00W 109.5 . . ?
N007 C00V H00X 109.5 . . ?
H00V C00V H00W 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
N007 C00W H00Y 109.5 . . ?
N007 C00W H 109.5 . . ?
N007 C00W HA 109.5 . . ?
H00Y C00W H 109.5 . . ?
H00Y C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?

_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_bf4
_database_code_depnum_ccdc_archive 'CCDC 2409827'
loop_
_audit_author_name
_audit_author_address
'Junhua Wei'
;University
China
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2024-04-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 N P, B F4'
_chemical_formula_sum            'C29 H31 B F4 N P'
_chemical_formula_weight         511.33
_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'
B B 0.0013 0.0007 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6378(8)
_cell_length_b                   8.2283(8)
_cell_length_c                   32.674(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.380(3)
_cell_angle_gamma                90
_cell_volume                     2583.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.460
_cell_measurement_theta_min      2.501
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1627 before and 0.0826 after correction.
The Ratio of minimum to maximum transmission is 0.6582.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            25886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.542
_diffrn_reflns_theta_min         2.501
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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                4134
_reflns_number_total             5348
_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 V8.38A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.046
_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)+(0.0246P)²+1.4488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00D(H00C,H00D), C00I(H00E,H00I)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00X(H00P,H00X,H00Y), C00Y(H00Z,H,HA), C00Z(H00,HB,HC)
;
_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
P001 P 0.64829(5) 0.40595(6) 0.40089(2) 0.01228(12) Uani 1 1 d . . . . .
F002 F 0.32032(11) 0.24077(14) 0.10970(3) 0.0249(3) Uani 1 1 d . . . . .
F003 F 0.52690(12) 0.10832(15) 0.11826(4) 0.0336(3) Uani 1 1 d . . . . .
F004 F 0.52487(13) 0.38126(15) 0.10977(4) 0.0335(3) Uani 1 1 d . . . . .
F005 F 0.45805(13) 0.27232(17) 0.16897(3) 0.0372(3) Uani 1 1 d . . . . .
N006 N 0.41958(16) 0.4072(2) 0.30255(5) 0.0195(4) Uani 1 1 d . . . . .
C007 C 0.47456(18) 0.3294(2) 0.40104(5) 0.0139(4) Uani 1 1 d . . . . .
C008 C 0.47532(19) 0.5659(2) 0.30817(5) 0.0156(4) Uani 1 1 d . . . . .
C009 C 0.74630(18) 0.3174(2) 0.44456(5) 0.0138(4) Uani 1 1 d . . . . .
C00A C 0.45134(19) 0.1652(2) 0.39206(5) 0.0174(4) Uani 1 1 d . . . . .
H00A H 0.5252 0.0994 0.3838 0.021 Uiso 1 1 calc R . . . .
C00B C 0.81945(18) 0.2148(2) 0.35728(5) 0.0160(4) Uani 1 1 d . . . . .
H00B H 0.8243 0.1479 0.3810 0.019 Uiso 1 1 calc R . . . .
C00C C 0.62168(19) 0.5880(2) 0.31432(5) 0.0148(4) Uani 1 1 d . . . . .
C00D C 0.6434(2) 0.6643(2) 0.45638(5) 0.0195(4) Uani 1 1 d . . . . .
H00C H 0.5566 0.6189 0.4661 0.023 Uiso 1 1 calc R . . . .
H00D H 0.7231 0.6141 0.4726 0.023 Uiso 1 1 calc R . . . .
C00E C 0.71954(18) 0.4471(2) 0.31945(5) 0.0148(4) Uani 1 1 d . . . . .
C00F C 0.36582(19) 0.4260(2) 0.41251(5) 0.0179(4) Uani 1 1 d . . . . .
H00F H 0.3808 0.5382 0.4181 0.022 Uiso 1 1 calc R . . . .
C00G C 0.6769(2) 0.7442(2) 0.31614(5) 0.0177(4) Uani 1 1 d . . . . .
H00G H 0.7750 0.7582 0.3182 0.021 Uiso 1 1 calc R . . . .
C00H C 0.3904(2) 0.7039(2) 0.30821(5) 0.0198(4) Uani 1 1 d . . . . .
H00H H 0.2921 0.6917 0.3057 0.024 Uiso 1 1 calc R . . . .
C00I C 0.65138(19) 0.6227(2) 0.41062(5) 0.0156(4) Uani 1 1 d . . . . .
H00E H 0.7381 0.6690 0.4011 0.019 Uiso 1 1 calc R . . . .
H00I H 0.5719 0.6742 0.3945 0.019 Uiso 1 1 calc R . . . .
C00J C 0.6781(2) 0.2515(2) 0.47687(5) 0.0178(4) Uani 1 1 d . . . . .
H00J H 0.5797 0.2401 0.4745 0.021 Uiso 1 1 calc R . . . .
C00K C 0.8905(2) 0.3356(3) 0.44848(6) 0.0206(4) Uani 1 1 d . . . . .
H00K H 0.9373 0.3836 0.4269 0.025 Uiso 1 1 calc R . . . .
C00L C 0.80577(19) 0.4100(2) 0.28841(5) 0.0193(4) Uani 1 1 d . . . . .
H00L H 0.8035 0.4776 0.2648 0.023 Uiso 1 1 calc R . . . .
C00M C 0.8996(2) 0.1766(2) 0.32497(5) 0.0190(4) Uani 1 1 d . . . . .
H00M H 0.9569 0.0826 0.3262 0.023 Uiso 1 1 calc R . . . .
C00N C 0.5913(2) 0.8800(2) 0.31497(5) 0.0209(4) Uani 1 1 d . . . . .
H00N H 0.6301 0.9862 0.3162 0.025 Uiso 1 1 calc R . . . .
C00O C 0.8948(2) 0.2774(2) 0.29092(6) 0.0202(4) Uani 1 1 d . . . . .
H00O H 0.9525 0.2556 0.2693 0.024 Uiso 1 1 calc R . . . .
C00P C 0.73204(18) 0.3502(2) 0.35528(5) 0.0143(4) Uani 1 1 d . . . . .
C00Q C 0.3206(2) 0.0983(3) 0.39527(5) 0.0205(4) Uani 1 1 d . . . . .
H00Q H 0.3046 -0.0133 0.3892 0.025 Uiso 1 1 calc R . . . .
C00R C 0.2134(2) 0.1950(3) 0.40745(6) 0.0227(4) Uani 1 1 d . . . . .
H00R H 0.1242 0.1488 0.4101 0.027 Uiso 1 1 calc R . . . .
C00S C 0.4480(2) 0.8584(3) 0.31193(6) 0.0222(4) Uani 1 1 d . . . . .
H00S H 0.3886 0.9505 0.3124 0.027 Uiso 1 1 calc R . . . .
C00T C 0.7545(2) 0.2024(2) 0.51260(6) 0.0224(4) Uani 1 1 d . . . . .
H00T H 0.7080 0.1586 0.5347 0.027 Uiso 1 1 calc R . . . .
C00U C 0.8980(2) 0.2173(3) 0.51596(6) 0.0256(5) Uani 1 1 d . . . . .
H00U H 0.9502 0.1822 0.5402 0.031 Uiso 1 1 calc R . . . .
C00V C 0.2351(2) 0.3581(3) 0.41576(6) 0.0237(5) Uani 1 1 d . . . . .
H00V H 0.1607 0.4238 0.4237 0.028 Uiso 1 1 calc R . . . .
C00W C 0.9653(2) 0.2834(3) 0.48390(6) 0.0268(5) Uani 1 1 d . . . . .
H00W H 1.0638 0.2929 0.4862 0.032 Uiso 1 1 calc R . . . .
C00X C 0.4550(2) 0.3281(3) 0.26467(7) 0.0305(5) Uani 1 1 d . . . . .
H00P H 0.4068 0.3830 0.2411 0.046 Uiso 1 1 calc GR . . . .
H00X H 0.4263 0.2139 0.2650 0.046 Uiso 1 1 calc GR . . . .
H00Y H 0.5558 0.3343 0.2626 0.046 Uiso 1 1 calc GR . . . .
C00Y C 0.6460(2) 0.8471(3) 0.46289(6) 0.0286(5) Uani 1 1 d . . . . .
H00Z H 0.5632 0.8958 0.4485 0.043 Uiso 1 1 calc GR . . . .
H H 0.7297 0.8926 0.4521 0.043 Uiso 1 1 calc GR . . . .
HA H 0.6466 0.8708 0.4923 0.043 Uiso 1 1 calc GR . . . .
C00Z C 0.2699(2) 0.3922(3) 0.30622(6) 0.0289(5) Uani 1 1 d . . . . .
H00 H 0.2451 0.4480 0.3311 0.043 Uiso 1 1 calc GR . . . .
HB H 0.2450 0.2770 0.3078 0.043 Uiso 1 1 calc GR . . . .
HC H 0.2193 0.4415 0.2822 0.043 Uiso 1 1 calc GR . . . .
B010 B 0.4569(2) 0.2504(3) 0.12698(6) 0.0182(5) 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
P001 C007 1.7893(18) . ?
P001 C009 1.8036(18) . ?
P001 C00I 1.8117(19) . ?
P001 C00P 1.8074(17) . ?
F002 B010 1.394(2) . ?
F003 B010 1.390(2) . ?
F004 B010 1.400(2) . ?
F005 B010 1.383(2) . ?
N006 C008 1.418(2) . ?
N006 C00X 1.462(3) . ?
N006 C00Z 1.462(2) . ?
C007 C00A 1.397(3) . ?
C007 C00F 1.389(2) . ?
C008 C00C 1.421(2) . ?
C008 C00H 1.399(3) . ?
C009 C00J 1.395(2) . ?
C009 C00K 1.394(3) . ?
C00A H00A 0.9500 . ?
C00A C00Q 1.386(3) . ?
C00B H00B 0.9500 . ?
C00B C00M 1.391(2) . ?
C00B C00P 1.395(3) . ?
C00C C00E 1.496(3) . ?
C00C C00G 1.390(3) . ?
C00D H00C 0.9900 . ?
C00D H00D 0.9900 . ?
C00D C00I 1.541(2) . ?
C00D C00Y 1.519(3) . ?
C00E C00L 1.393(2) . ?
C00E C00P 1.414(2) . ?
C00F H00F 0.9500 . ?
C00F C00V 1.390(3) . ?
C00G H00G 0.9500 . ?
C00G C00N 1.388(3) . ?
C00H H00H 0.9500 . ?
C00H C00S 1.389(3) . ?
C00I H00E 0.9900 . ?
C00I H00I 0.9900 . ?
C00J H00J 0.9500 . ?
C00J C00T 1.392(3) . ?
C00K H00K 0.9500 . ?
C00K C00W 1.384(3) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.386(3) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.385(3) . ?
C00N H00N 0.9500 . ?
C00N C00S 1.388(3) . ?
C00O H00O 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.387(3) . ?
C00R H00R 0.9500 . ?
C00R C00V 1.382(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00U 1.385(3) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.385(3) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00P 0.9800 . ?
C00X H00X 0.9800 . ?
C00X H00Y 0.9800 . ?
C00Y H00Z 0.9800 . ?
C00Y H 0.9800 . ?
C00Y HA 0.9800 . ?
C00Z H00 0.9800 . ?
C00Z HB 0.9800 . ?
C00Z HC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 P001 C009 106.82(8) . . ?
C007 P001 C00I 110.42(9) . . ?
C007 P001 C00P 112.94(8) . . ?
C009 P001 C00I 104.99(8) . . ?
C009 P001 C00P 108.05(8) . . ?
C00P P001 C00I 113.09(8) . . ?
C008 N006 C00X 114.15(15) . . ?
C008 N006 C00Z 115.70(16) . . ?
C00Z N006 C00X 109.13(16) . . ?
C00A C007 P001 118.34(13) . . ?
C00F C007 P001 121.65(14) . . ?
C00F C007 C00A 119.86(17) . . ?
N006 C008 C00C 119.87(16) . . ?
C00H C008 N006 122.08(17) . . ?
C00H C008 C00C 118.05(17) . . ?
C00J C009 P001 120.46(14) . . ?
C00K C009 P001 119.17(14) . . ?
C00K C009 C00J 119.76(17) . . ?
C007 C00A H00A 120.0 . . ?
C00Q C00A C007 120.01(17) . . ?
C00Q C00A H00A 120.0 . . ?
C00M C00B H00B 119.6 . . ?
C00M C00B C00P 120.90(17) . . ?
C00P C00B H00B 119.6 . . ?
C008 C00C C00E 121.82(17) . . ?
C00G C00C C008 119.78(17) . . ?
C00G C00C C00E 118.40(16) . . ?
H00C C00D H00D 108.1 . . ?
C00I C00D H00C 109.5 . . ?
C00I C00D H00D 109.5 . . ?
C00Y C00D H00C 109.5 . . ?
C00Y C00D H00D 109.5 . . ?
C00Y C00D C00I 110.73(16) . . ?
C00L C00E C00C 119.63(16) . . ?
C00L C00E C00P 117.47(17) . . ?
C00P C00E C00C 122.88(15) . . ?
C007 C00F H00F 120.1 . . ?
C007 C00F C00V 119.83(18) . . ?
C00V C00F H00F 120.1 . . ?
C00C C00G H00G 119.4 . . ?
C00N C00G C00C 121.23(18) . . ?
C00N C00G H00G 119.4 . . ?
C008 C00H H00H 119.6 . . ?
C00S C00H C008 120.86(18) . . ?
C00S C00H H00H 119.6 . . ?
P001 C00I H00E 109.0 . . ?
P001 C00I H00I 109.0 . . ?
C00D C00I P001 112.78(13) . . ?
C00D C00I H00E 109.0 . . ?
C00D C00I H00I 109.0 . . ?
H00E C00I H00I 107.8 . . ?
C009 C00J H00J 120.1 . . ?
C00T C00J C009 119.86(18) . . ?
C00T C00J H00J 120.1 . . ?
C009 C00K H00K 120.2 . . ?
C00W C00K C009 119.68(17) . . ?
C00W C00K H00K 120.2 . . ?
C00E C00L H00L 119.0 . . ?
C00O C00L C00E 122.02(17) . . ?
C00O C00L H00L 119.0 . . ?
C00B C00M H00M 120.4 . . ?
C00O C00M C00B 119.19(18) . . ?
C00O C00M H00M 120.4 . . ?
C00G C00N H00N 120.5 . . ?
C00S C00N C00G 118.99(19) . . ?
C00S C00N H00N 120.5 . . ?
C00L C00O H00O 120.0 . . ?
C00M C00O C00L 120.07(17) . . ?
C00M C00O H00O 120.0 . . ?
C00B C00P P001 118.05(13) . . ?
C00B C00P C00E 120.12(16) . . ?
C00E C00P P001 121.64(14) . . ?
C00A C00Q H00Q 120.2 . . ?
C00A C00Q C00R 119.70(19) . . ?
C00R C00Q H00Q 120.2 . . ?
C00Q C00R H00R 119.7 . . ?
C00V C00R C00Q 120.57(18) . . ?
C00V C00R H00R 119.7 . . ?
C00H C00S H00S 119.6 . . ?
C00N C00S C00H 120.81(18) . . ?
C00N C00S H00S 119.6 . . ?
C00J C00T H00T 119.9 . . ?
C00U C00T C00J 120.14(18) . . ?
C00U C00T H00T 119.9 . . ?
C00T C00U H00U 120.1 . . ?
C00T C00U C00W 119.84(18) . . ?
C00W C00U H00U 120.1 . . ?
C00F C00V H00V 120.0 . . ?
C00R C00V C00F 120.02(18) . . ?
C00R C00V H00V 120.0 . . ?
C00K C00W C00U 120.69(19) . . ?
C00K C00W H00W 119.7 . . ?
C00U C00W H00W 119.7 . . ?
N006 C00X H00P 109.5 . . ?
N006 C00X H00X 109.5 . . ?
N006 C00X H00Y 109.5 . . ?
H00P C00X H00X 109.5 . . ?
H00P C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?
C00D C00Y H00Z 109.5 . . ?
C00D C00Y H 109.5 . . ?
C00D C00Y HA 109.5 . . ?
H00Z C00Y H 109.5 . . ?
H00Z C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
N006 C00Z H00 109.5 . . ?
N006 C00Z HB 109.5 . . ?
N006 C00Z HC 109.5 . . ?
H00 C00Z HB 109.5 . . ?
H00 C00Z HC 109.5 . . ?
HB C00Z HC 109.5 . . ?
F002 B010 F004 109.72(16) . . ?
F003 B010 F002 109.09(16) . . ?
F003 B010 F004 108.37(16) . . ?
F005 B010 F002 110.18(16) . . ?
F005 B010 F003 110.20(17) . . ?
F005 B010 F004 109.25(16) . . ?

_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_cf3so3
_database_code_depnum_ccdc_archive 'CCDC 2409828'
loop_
_audit_author_name
_audit_author_address
'Junhua Wei'
;University
China
;
_audit_update_record             
;
2024-12-12 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_audit_creation_date             2024-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 N P, C F3 O3 S'
_chemical_formula_sum            'C30 H31 F3 N O3 P S'
_chemical_formula_weight         573.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2871(3)
_cell_length_b                   13.5822(5)
_cell_length_c                   21.8141(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2751.61(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1100 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.9053.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_preparation       ?
_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  0.0661
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29086
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.524
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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         0.769
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5263
_reflns_number_total             5704
_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 V8.38A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2122 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.049
_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)+(0.0267P)²+0.9478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00C), C00X(H00N,H00O)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00Z(H00Z), C010(H010), C011(H011)
2.c Idealised Me refined as rotating group:
 C00V(H00D,H00F,H00G), C00Y(H00V,H00X,H00Y), C013(H01A,H01B,H01C)
;
_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
P001 P 0.59173(7) 0.42594(5) 0.37206(3) 0.01182(14) Uani 1 1 d . . . . .
S002 S 0.79943(7) 0.44652(6) 0.61741(3) 0.02176(16) Uani 1 1 d . . . . .
F003 F 0.53054(18) 0.50389(15) 0.60376(10) 0.0382(5) Uani 1 1 d . . . . .
F004 F 0.6870(2) 0.61527(15) 0.58253(10) 0.0459(5) Uani 1 1 d . . . . .
O005 O 0.8017(2) 0.41950(16) 0.55389(8) 0.0266(5) Uani 1 1 d . . . . .
F006 F 0.6434(2) 0.57774(18) 0.67654(9) 0.0492(6) Uani 1 1 d . . . . .
O007 O 0.9234(2) 0.4993(2) 0.63878(10) 0.0409(6) Uani 1 1 d . . . . .
N008 N 0.4239(3) 0.64167(17) 0.39697(10) 0.0193(5) Uani 1 1 d . . . . .
O009 O 0.7472(3) 0.3716(2) 0.65824(11) 0.0445(7) Uani 1 1 d . . . . .
C00A C 0.7193(3) 0.5797(2) 0.30955(12) 0.0173(5) Uani 1 1 d . . . . .
H00A H 0.6583 0.5616 0.2764 0.021 Uiso 1 1 calc R . . . .
C00B C 0.7078(3) 0.53146(18) 0.36561(12) 0.0138(5) Uani 1 1 d . . . . .
C00C C 0.4353(3) 0.43390(19) 0.32350(11) 0.0141(5) Uani 1 1 d . . . . .
C00D C 0.2966(3) 0.46416(19) 0.34293(11) 0.0149(5) Uani 1 1 d . . . . .
C00E C 0.6276(3) 0.2318(2) 0.33410(12) 0.0171(6) Uani 1 1 d . . . . .
H00E H 0.5264 0.2254 0.3389 0.020 Uiso 1 1 calc R . . . .
C00F C 0.5495(3) 0.40042(19) 0.45128(12) 0.0152(5) Uani 1 1 d . . . . .
H00B H 0.6400 0.3998 0.4753 0.018 Uiso 1 1 calc R . . . .
H00C H 0.4886 0.4543 0.4674 0.018 Uiso 1 1 calc R . . . .
C00G C 0.2611(3) 0.5021(2) 0.40565(12) 0.0170(6) Uani 1 1 d . . . . .
C00H C 0.7996(3) 0.5574(2) 0.41413(12) 0.0182(5) Uani 1 1 d . . . . .
H00H H 0.7929 0.5244 0.4524 0.022 Uiso 1 1 calc R . . . .
C00I C 0.2034(3) 0.4191(2) 0.24241(12) 0.0213(6) Uani 1 1 d . . . . .
H00I H 0.1234 0.4118 0.2157 0.026 Uiso 1 1 calc R . . . .
C00J C 0.8430(3) 0.3315(2) 0.33612(12) 0.0177(6) Uani 1 1 d . . . . .
H00J H 0.8887 0.3932 0.3425 0.021 Uiso 1 1 calc R . . . .
C00K C 0.8570(3) 0.1607(2) 0.30963(13) 0.0209(6) Uani 1 1 d . . . . .
H00K H 0.9127 0.1051 0.2979 0.025 Uiso 1 1 calc R . . . .
C00L C 0.9238(3) 0.2504(2) 0.31902(13) 0.0205(6) Uani 1 1 d . . . . .
H00L H 1.0250 0.2564 0.3137 0.025 Uiso 1 1 calc R . . . .
C00M C 0.3397(3) 0.3935(2) 0.22289(12) 0.0198(6) Uani 1 1 d . . . . .
H00M H 0.3546 0.3710 0.1822 0.024 Uiso 1 1 calc R . . . .
C00N C 0.6942(3) 0.32258(19) 0.34407(11) 0.0135(5) Uani 1 1 d . . . . .
C00O C 0.3201(3) 0.5885(2) 0.43058(12) 0.0178(6) Uani 1 1 d . . . . .
C00P C 0.1621(3) 0.4468(2) 0.43974(13) 0.0208(6) Uani 1 1 d . . . . .
H00P H 0.1194 0.3900 0.4219 0.025 Uiso 1 1 calc R . . . .
C00Q C 0.1840(3) 0.4554(2) 0.30120(13) 0.0203(6) Uani 1 1 d . . . . .
H00Q H 0.0901 0.4751 0.3135 0.024 Uiso 1 1 calc R . . . .
C00R C 0.2809(3) 0.6150(2) 0.49065(13) 0.0240(6) Uani 1 1 d . . . . .
H00R H 0.3198 0.6730 0.5084 0.029 Uiso 1 1 calc R . . . .
C00S C 0.4550(3) 0.40092(19) 0.26325(12) 0.0167(6) Uani 1 1 d . . . . .
H00S H 0.5487 0.3833 0.2497 0.020 Uiso 1 1 calc R . . . .
C00T C 0.7097(3) 0.1509(2) 0.31715(12) 0.0203(6) Uani 1 1 d . . . . .
H00T H 0.6648 0.0889 0.3107 0.024 Uiso 1 1 calc R . . . .
C00U C 0.1251(3) 0.4736(2) 0.49936(14) 0.0274(7) Uani 1 1 d . . . . .
H00U H 0.0592 0.4350 0.5225 0.033 Uiso 1 1 calc R . . . .
C00V C 0.4298(3) 0.2892(2) 0.52791(13) 0.0252(7) Uani 1 1 d . . . . .
H00D H 0.3862 0.2242 0.5338 0.038 Uiso 1 1 calc GR . . . .
H00F H 0.3607 0.3403 0.5396 0.038 Uiso 1 1 calc GR . . . .
H00G H 0.5161 0.2947 0.5535 0.038 Uiso 1 1 calc GR . . . .
C00W C 0.8196(3) 0.6542(2) 0.30210(13) 0.0240(6) Uani 1 1 d . . . . .
H00W H 0.8264 0.6877 0.2640 0.029 Uiso 1 1 calc R . . . .
C00X C 0.4711(3) 0.3021(2) 0.46087(12) 0.0192(6) Uani 1 1 d . . . . .
H00N H 0.3833 0.3003 0.4352 0.023 Uiso 1 1 calc R . . . .
H00O H 0.5344 0.2472 0.4480 0.023 Uiso 1 1 calc R . . . .
C00Y C 0.3744(3) 0.6856(2) 0.33912(13) 0.0222(6) Uani 1 1 d . . . . .
H00V H 0.3069 0.6406 0.3189 0.033 Uiso 1 1 calc GR . . . .
H00X H 0.4572 0.6972 0.3123 0.033 Uiso 1 1 calc GR . . . .
H00Y H 0.3259 0.7482 0.3476 0.033 Uiso 1 1 calc GR . . . .
C00Z C 0.9004(3) 0.6319(2) 0.40569(13) 0.0236(6) Uani 1 1 d . . . . .
H00Z H 0.9629 0.6499 0.4383 0.028 Uiso 1 1 calc R . . . .
C010 C 0.9100(3) 0.6799(2) 0.34978(14) 0.0250(6) Uani 1 1 d . . . . .
H010 H 0.9789 0.7308 0.3442 0.030 Uiso 1 1 calc R . . . .
C011 C 0.1861(3) 0.5575(2) 0.52432(13) 0.0289(7) Uani 1 1 d . . . . .
H011 H 0.1626 0.5760 0.5651 0.035 Uiso 1 1 calc R . . . .
C012 C 0.6586(3) 0.5400(2) 0.62005(15) 0.0279(7) Uani 1 1 d . . . . .
C013 C 0.5122(3) 0.7123(2) 0.43112(14) 0.0261(7) Uani 1 1 d . . . . .
H01A H 0.4538 0.7700 0.4417 0.039 Uiso 1 1 calc GR . . . .
H01B H 0.5940 0.7328 0.4058 0.039 Uiso 1 1 calc GR . . . .
H01C H 0.5477 0.6813 0.4688 0.039 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 C00B 1.799(3) . ?
P001 C00C 1.801(2) . ?
P001 C00F 1.806(3) . ?
P001 C00N 1.802(3) . ?
S002 O005 1.4337(19) . ?
S002 O007 1.434(2) . ?
S002 O009 1.437(2) . ?
S002 C012 1.823(3) . ?
F003 C012 1.335(3) . ?
F004 C012 1.336(4) . ?
F006 C012 1.342(4) . ?
N008 C00O 1.410(3) . ?
N008 C00Y 1.470(3) . ?
N008 C013 1.465(4) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.392(4) . ?
C00A C00W 1.385(4) . ?
C00B C00H 1.404(4) . ?
C00C C00D 1.418(4) . ?
C00C C00S 1.400(3) . ?
C00D C00G 1.498(4) . ?
C00D C00Q 1.391(4) . ?
C00E H00E 0.9500 . ?
C00E C00N 1.396(4) . ?
C00E C00T 1.387(4) . ?
C00F H00B 0.9900 . ?
C00F H00C 0.9900 . ?
C00F C00X 1.536(4) . ?
C00G C00O 1.406(4) . ?
C00G C00P 1.401(4) . ?
C00H H00H 0.9500 . ?
C00H C00Z 1.390(4) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.380(4) . ?
C00I C00Q 1.386(4) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.384(4) . ?
C00J C00N 1.398(4) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.383(4) . ?
C00K C00T 1.384(4) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00S 1.390(4) . ?
C00O C00R 1.407(4) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.394(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C011 1.387(4) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C011 1.384(5) . ?
C00V H00D 0.9800 . ?
C00V H00F 0.9800 . ?
C00V H00G 0.9800 . ?
C00V C00X 1.522(4) . ?
C00W H00W 0.9500 . ?
C00W C010 1.381(4) . ?
C00X H00N 0.9900 . ?
C00X H00O 0.9900 . ?
C00Y H00V 0.9800 . ?
C00Y H00X 0.9800 . ?
C00Y H00Y 0.9800 . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.386(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B P001 C00C 112.91(12) . . ?
C00B P001 C00F 110.96(12) . . ?
C00B P001 C00N 106.13(12) . . ?
C00C P001 C00F 113.55(12) . . ?
C00C P001 C00N 105.86(12) . . ?
C00N P001 C00F 106.82(12) . . ?
O005 S002 O007 115.51(13) . . ?
O005 S002 O009 115.01(15) . . ?
O005 S002 C012 102.66(13) . . ?
O007 S002 O009 115.07(16) . . ?
O007 S002 C012 102.55(15) . . ?
O009 S002 C012 103.38(15) . . ?
C00O N008 C00Y 116.1(2) . . ?
C00O N008 C013 117.0(2) . . ?
C013 N008 C00Y 110.2(2) . . ?
C00B C00A H00A 120.0 . . ?
C00W C00A H00A 120.0 . . ?
C00W C00A C00B 119.9(3) . . ?
C00A C00B P001 119.3(2) . . ?
C00A C00B C00H 119.8(2) . . ?
C00H C00B P001 120.3(2) . . ?
C00D C00C P001 125.08(19) . . ?
C00S C00C P001 115.3(2) . . ?
C00S C00C C00D 119.5(2) . . ?
C00C C00D C00G 124.9(2) . . ?
C00Q C00D C00C 117.6(2) . . ?
C00Q C00D C00G 117.5(2) . . ?
C00N C00E H00E 120.1 . . ?
C00T C00E H00E 120.1 . . ?
C00T C00E C00N 119.9(2) . . ?
P001 C00F H00B 108.8 . . ?
P001 C00F H00C 108.8 . . ?
H00B C00F H00C 107.7 . . ?
C00X C00F P001 113.59(18) . . ?
C00X C00F H00B 108.8 . . ?
C00X C00F H00C 108.8 . . ?
C00O C00G C00D 123.7(2) . . ?
C00P C00G C00D 116.4(2) . . ?
C00P C00G C00O 119.9(2) . . ?
C00B C00H H00H 120.3 . . ?
C00Z C00H C00B 119.5(2) . . ?
C00Z C00H H00H 120.3 . . ?
C00M C00I H00I 120.2 . . ?
C00M C00I C00Q 119.7(3) . . ?
C00Q C00I H00I 120.2 . . ?
C00L C00J H00J 120.0 . . ?
C00L C00J C00N 120.0(3) . . ?
C00N C00J H00J 120.0 . . ?
C00L C00K H00K 119.6 . . ?
C00L C00K C00T 120.7(3) . . ?
C00T C00K H00K 119.6 . . ?
C00J C00L H00L 120.1 . . ?
C00K C00L C00J 119.8(3) . . ?
C00K C00L H00L 120.1 . . ?
C00I C00M H00M 120.2 . . ?
C00I C00M C00S 119.5(3) . . ?
C00S C00M H00M 120.2 . . ?
C00E C00N P001 120.5(2) . . ?
C00E C00N C00J 119.6(2) . . ?
C00J C00N P001 119.8(2) . . ?
C00G C00O N008 119.6(2) . . ?
C00G C00O C00R 118.2(3) . . ?
C00R C00O N008 122.0(3) . . ?
C00G C00P H00P 119.4 . . ?
C00U C00P C00G 121.1(3) . . ?
C00U C00P H00P 119.4 . . ?
C00D C00Q H00Q 118.7 . . ?
C00I C00Q C00D 122.5(3) . . ?
C00I C00Q H00Q 118.7 . . ?
C00O C00R H00R 119.5 . . ?
C011 C00R C00O 120.9(3) . . ?
C011 C00R H00R 119.5 . . ?
C00C C00S H00S 119.4 . . ?
C00M C00S C00C 121.2(3) . . ?
C00M C00S H00S 119.4 . . ?
C00E C00T H00T 120.1 . . ?
C00K C00T C00E 119.9(3) . . ?
C00K C00T H00T 120.1 . . ?
C00P C00U H00U 120.6 . . ?
C011 C00U C00P 118.8(3) . . ?
C011 C00U H00U 120.6 . . ?
H00D C00V H00F 109.5 . . ?
H00D C00V H00G 109.5 . . ?
H00F C00V H00G 109.5 . . ?
C00X C00V H00D 109.5 . . ?
C00X C00V H00F 109.5 . . ?
C00X C00V H00G 109.5 . . ?
C00A C00W H00W 119.8 . . ?
C010 C00W C00A 120.4(3) . . ?
C010 C00W H00W 119.8 . . ?
C00F C00X H00N 109.5 . . ?
C00F C00X H00O 109.5 . . ?
C00V C00X C00F 110.5(2) . . ?
C00V C00X H00N 109.5 . . ?
C00V C00X H00O 109.5 . . ?
H00N C00X H00O 108.1 . . ?
N008 C00Y H00V 109.5 . . ?
N008 C00Y H00X 109.5 . . ?
N008 C00Y H00Y 109.5 . . ?
H00V C00Y H00X 109.5 . . ?
H00V C00Y H00Y 109.5 . . ?
H00X C00Y H00Y 109.5 . . ?
C00H C00Z H00Z 119.9 . . ?
C010 C00Z C00H 120.1(3) . . ?
C010 C00Z H00Z 119.9 . . ?
C00W C010 C00Z 120.3(3) . . ?
C00W C010 H010 119.8 . . ?
C00Z C010 H010 119.8 . . ?
C00R C011 H011 119.5 . . ?
C00U C011 C00R 121.0(3) . . ?
C00U C011 H011 119.5 . . ?
F003 C012 S002 112.0(2) . . ?
F003 C012 F004 107.1(3) . . ?
F003 C012 F006 106.9(2) . . ?
F004 C012 S002 111.8(2) . . ?
F004 C012 F006 106.9(3) . . ?
F006 C012 S002 111.8(2) . . ?
N008 C013 H01A 109.5 . . ?
N008 C013 H01B 109.5 . . ?
N008 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
