# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_fin_a
_database_code_depnum_ccdc_archive 'CCDC 2193869'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2021-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C26 H24 Cl P2, C H2 Cl2'
_chemical_formula_sum            'C27 H26 Cl4 P2'
_chemical_formula_weight         554.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.6221(5)
_cell_length_b                   19.7278(10)
_cell_length_c                   14.1367(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.703(3)
_cell_angle_gamma                90
_cell_volume                     2677.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    150.42
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0578 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.8933.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            42425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      150.42
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4320
_reflns_number_total             5273
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.035
_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)+(0.0362P)²+2.8371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0911
_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:
 C00X(H00Y,H)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00R(H00S), C00S(H00T), C00T(H00U), C00U(H00V),
 C00V(H00W), C00W(H00X)
2.c Idealised Me refined as rotating group:
 C00Q(H00B,H00Q,H00R)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl01 Cl 0.38086(6) 0.57735(3) 0.30601(4) 0.02602(13) Uani 1 1 d . . . . .
P002 P 0.51702(5) 0.35179(3) 0.33552(4) 0.01777(12) Uani 1 1 d . . . . .
Cl03 Cl 0.45226(6) 0.31481(3) 0.46304(4) 0.03209(14) Uani 1 1 d . . . . .
P004 P 0.73422(6) 0.46352(3) 0.37118(4) 0.02019(13) Uani 1 1 d . . . . .
Cl05 Cl 0.50443(8) 0.59912(5) -0.01953(5) 0.0566(2) Uani 1 1 d . . . . .
Cl06 Cl 0.24419(8) 0.65142(4) 0.04676(6) 0.0571(2) Uani 1 1 d . . . . .
C007 C 0.3617(2) 0.34242(10) 0.25858(14) 0.0195(4) Uani 1 1 d . . . . .
C008 C 0.8531(2) 0.40059(10) 0.42016(14) 0.0196(4) Uani 1 1 d . . . . .
C009 C 0.6426(2) 0.28963(10) 0.30339(15) 0.0206(4) Uani 1 1 d . . . . .
C00A C 0.3127(2) 0.27701(11) 0.23734(16) 0.0260(5) Uani 1 1 d . . . . .
H00A H 0.358950 0.238803 0.265559 0.031 Uiso 1 1 calc R U . . .
C00B C 0.8161(2) 0.50079(11) 0.27208(16) 0.0234(5) Uani 1 1 d . . . . .
C00C C 0.9522(2) 0.37126(11) 0.36471(16) 0.0253(5) Uani 1 1 d . . . . .
H00C H 0.957840 0.384870 0.300606 0.030 Uiso 1 1 calc R U . . .
C00D C 0.5727(2) 0.43149(11) 0.33576(16) 0.0230(5) Uani 1 1 d . . . . .
C00E C 0.2921(2) 0.39868(11) 0.21869(16) 0.0248(5) Uani 1 1 d . . . . .
H00E H 0.323880 0.443221 0.233668 0.030 Uiso 1 1 calc R U . . .
C00F C 0.6944(2) 0.29699(12) 0.21448(16) 0.0283(5) Uani 1 1 d . . . . .
H00F H 0.664733 0.333906 0.175023 0.034 Uiso 1 1 calc R U . . .
C00G C 0.8455(2) 0.38045(12) 0.51404(16) 0.0277(5) Uani 1 1 d . . . . .
H00G H 0.777440 0.399564 0.551889 0.033 Uiso 1 1 calc R U . . .
C00H C 0.7533(2) 0.49627(13) 0.18113(17) 0.0315(5) Uani 1 1 d . . . . .
H00H H 0.664284 0.475758 0.171043 0.038 Uiso 1 1 calc R U . . .
C00I C 0.9470(2) 0.53142(12) 0.28578(17) 0.0307(5) Uani 1 1 d . . . . .
H00I H 0.990946 0.534403 0.347774 0.037 Uiso 1 1 calc R U . . .
C00J C 0.1754(2) 0.38871(13) 0.15670(17) 0.0311(5) Uani 1 1 d . . . . .
H00J H 0.127411 0.426720 0.129299 0.037 Uiso 1 1 calc R U . . .
C00K C 0.7892(2) 0.25049(13) 0.18332(17) 0.0343(6) Uani 1 1 d . . . . .
H00K H 0.825438 0.255963 0.122837 0.041 Uiso 1 1 calc R U . . .
C00L C 0.1965(2) 0.26785(13) 0.17507(18) 0.0324(5) Uani 1 1 d . . . . .
H00L H 0.163507 0.223479 0.160218 0.039 Uiso 1 1 calc R U . . .
C00M C 0.1290(2) 0.32398(13) 0.13473(17) 0.0331(5) Uani 1 1 d . . . . .
H00M H 0.050116 0.317840 0.091607 0.040 Uiso 1 1 calc R U . . .
C00N C 1.0420(2) 0.32245(13) 0.40326(18) 0.0323(5) Uani 1 1 d . . . . .
H00N H 1.108542 0.302035 0.365404 0.039 Uiso 1 1 calc R U . . .
C00O C 1.0131(3) 0.55748(13) 0.20913(19) 0.0359(6) Uani 1 1 d . . . . .
H00O H 1.101426 0.578751 0.218698 0.043 Uiso 1 1 calc R U . . .
C00P C 0.9381(3) 0.33225(13) 0.55185(17) 0.0346(6) Uani 1 1 d . . . . .
H00P H 0.934571 0.319040 0.616271 0.042 Uiso 1 1 calc R U . . .
C00Q C 0.7162(3) 0.52928(12) 0.45751(18) 0.0327(5) Uani 1 1 d . . . . .
H00B H 0.685210 0.509420 0.516110 0.049 Uiso 1 1 calc R U . . .
H00Q H 0.647339 0.562502 0.432799 0.049 Uiso 1 1 calc R U . . .
H00R H 0.806146 0.551786 0.470708 0.049 Uiso 1 1 calc R U . . .
C00R C 1.0351(3) 0.30337(13) 0.49673(18) 0.0346(6) Uani 1 1 d . . . . .
H00S H 1.097552 0.270127 0.523216 0.042 Uiso 1 1 calc R U . . .
C00S C 0.9496(3) 0.55230(14) 0.11900(19) 0.0388(6) Uani 1 1 d . . . . .
H00T H 0.994650 0.569857 0.066417 0.047 Uiso 1 1 calc R U . . .
C00T C 0.6860(3) 0.23555(13) 0.3607(2) 0.0395(6) Uani 1 1 d . . . . .
H00U H 0.651622 0.230136 0.421721 0.047 Uiso 1 1 calc R U . . .
C00U C 0.8312(3) 0.19645(13) 0.2396(2) 0.0426(7) Uani 1 1 d . . . . .
H00V H 0.894985 0.164162 0.217794 0.051 Uiso 1 1 calc R U . . .
C00V C 0.8208(3) 0.52172(14) 0.10496(19) 0.0410(6) Uani 1 1 d . . . . .
H00W H 0.778148 0.518088 0.042668 0.049 Uiso 1 1 calc R U . . .
C00W C 0.7803(3) 0.18947(14) 0.3275(2) 0.0531(8) Uani 1 1 d . . . . .
H00X H 0.810300 0.152339 0.366447 0.064 Uiso 1 1 calc R U . . .
C00X C 0.3949(4) 0.6050(3) 0.0735(3) 0.108(2) Uani 1 1 d . . . . .
H00Y H 0.368641 0.558707 0.092451 0.130 Uiso 1 1 calc R U . . .
H H 0.447007 0.626263 0.128426 0.130 Uiso 1 1 calc R U . . .
H00D H 0.507(3) 0.4625(14) 0.3297(18) 0.036(7) Uiso 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
P002 Cl03 2.0774(7) . ?
P002 C007 1.801(2) . ?
P002 C009 1.800(2) . ?
P002 C00D 1.661(2) . ?
P004 C008 1.796(2) . ?
P004 C00B 1.807(2) . ?
P004 C00D 1.722(2) . ?
P004 C00Q 1.797(2) . ?
Cl05 C00X 1.741(4) . ?
Cl06 C00X 1.736(4) . ?
C007 C00A 1.400(3) . ?
C007 C00E 1.396(3) . ?
C008 C00C 1.399(3) . ?
C008 C00G 1.392(3) . ?
C009 C00F 1.389(3) . ?
C009 C00T 1.387(3) . ?
C00A H00A 0.9500 . ?
C00A C00L 1.389(3) . ?
C00B C00H 1.387(3) . ?
C00B C00I 1.399(3) . ?
C00C H00C 0.9500 . ?
C00C C00N 1.382(3) . ?
C00D H00D 0.88(3) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.392(3) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.386(3) . ?
C00G H00G 0.9500 . ?
C00G C00P 1.386(3) . ?
C00H H00H 0.9500 . ?
C00H C00V 1.387(3) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.390(3) . ?
C00J H00J 0.9500 . ?
C00J C00M 1.382(3) . ?
C00K H00K 0.9500 . ?
C00K C00U 1.375(4) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.388(4) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00R 1.380(4) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.381(4) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.377(4) . ?
C00Q H00B 0.9800 . ?
C00Q H00Q 0.9800 . ?
C00Q H00R 0.9800 . ?
C00R H00S 0.9500 . ?
C00S H00T 0.9500 . ?
C00S C00V 1.381(4) . ?
C00T H00U 0.9500 . ?
C00T C00W 1.387(4) . ?
C00U H00V 0.9500 . ?
C00U C00W 1.371(4) . ?
C00V H00W 0.9500 . ?
C00W H00X 0.9500 . ?
C00X H00Y 0.9900 . ?
C00X H 0.9900 . ?

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 P002 Cl03 101.79(7) . . ?
C009 P002 Cl03 102.92(7) . . ?
C009 P002 C007 108.81(9) . . ?
C00D P002 Cl03 116.45(8) . . ?
C00D P002 C007 110.70(11) . . ?
C00D P002 C009 115.06(10) . . ?
C008 P004 C00B 106.36(10) . . ?
C008 P004 C00Q 108.91(11) . . ?
C00D P004 C008 113.49(10) . . ?
C00D P004 C00B 110.75(11) . . ?
C00D P004 C00Q 109.72(11) . . ?
C00Q P004 C00B 107.38(11) . . ?
C00A C007 P002 118.63(16) . . ?
C00E C007 P002 121.36(16) . . ?
C00E C007 C00A 120.0(2) . . ?
C00C C008 P004 120.68(16) . . ?
C00G C008 P004 119.59(16) . . ?
C00G C008 C00C 119.7(2) . . ?
C00F C009 P002 116.29(16) . . ?
C00T C009 P002 123.93(18) . . ?
C00T C009 C00F 119.8(2) . . ?
C007 C00A H00A 119.9 . . ?
C00L C00A C007 120.1(2) . . ?
C00L C00A H00A 119.9 . . ?
C00H C00B P004 120.46(17) . . ?
C00H C00B C00I 119.3(2) . . ?
C00I C00B P004 120.12(17) . . ?
C008 C00C H00C 120.0 . . ?
C00N C00C C008 119.9(2) . . ?
C00N C00C H00C 120.0 . . ?
P002 C00D P004 129.27(14) . . ?
P002 C00D H00D 115.6(17) . . ?
P004 C00D H00D 113.6(17) . . ?
C007 C00E H00E 120.4 . . ?
C00J C00E C007 119.2(2) . . ?
C00J C00E H00E 120.4 . . ?
C009 C00F H00F 120.0 . . ?
C00K C00F C009 120.0(2) . . ?
C00K C00F H00F 120.0 . . ?
C008 C00G H00G 120.3 . . ?
C00P C00G C008 119.4(2) . . ?
C00P C00G H00G 120.3 . . ?
C00B C00H H00H 120.0 . . ?
C00V C00H C00B 119.9(2) . . ?
C00V C00H H00H 120.0 . . ?
C00B C00I H00I 119.8 . . ?
C00O C00I C00B 120.3(2) . . ?
C00O C00I H00I 119.8 . . ?
C00E C00J H00J 119.7 . . ?
C00M C00J C00E 120.5(2) . . ?
C00M C00J H00J 119.7 . . ?
C00F C00K H00K 119.9 . . ?
C00U C00K C00F 120.2(2) . . ?
C00U C00K H00K 119.9 . . ?
C00A C00L H00L 120.2 . . ?
C00M C00L C00A 119.5(2) . . ?
C00M C00L H00L 120.2 . . ?
C00J C00M C00L 120.6(2) . . ?
C00J C00M H00M 119.7 . . ?
C00L C00M H00M 119.7 . . ?
C00C C00N H00N 120.0 . . ?
C00R C00N C00C 120.0(2) . . ?
C00R C00N H00N 120.0 . . ?
C00I C00O H00O 120.2 . . ?
C00S C00O C00I 119.6(2) . . ?
C00S C00O H00O 120.2 . . ?
C00G C00P H00P 119.7 . . ?
C00R C00P C00G 120.5(2) . . ?
C00R C00P H00P 119.7 . . ?
P004 C00Q H00B 109.5 . . ?
P004 C00Q H00Q 109.5 . . ?
P004 C00Q H00R 109.5 . . ?
H00B C00Q H00Q 109.5 . . ?
H00B C00Q H00R 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
C00N C00R H00S 119.8 . . ?
C00P C00R C00N 120.4(2) . . ?
C00P C00R H00S 119.8 . . ?
C00O C00S H00T 119.9 . . ?
C00V C00S C00O 120.3(2) . . ?
C00V C00S H00T 119.9 . . ?
C009 C00T H00U 120.5 . . ?
C009 C00T C00W 119.0(3) . . ?
C00W C00T H00U 120.5 . . ?
C00K C00U H00V 120.2 . . ?
C00W C00U C00K 119.6(2) . . ?
C00W C00U H00V 120.2 . . ?
C00H C00V H00W 119.8 . . ?
C00S C00V C00H 120.5(2) . . ?
C00S C00V H00W 119.8 . . ?
C00T C00W H00X 119.3 . . ?
C00U C00W C00T 121.3(3) . . ?
C00U C00W H00X 119.3 . . ?
Cl05 C00X H00Y 108.7 . . ?
Cl05 C00X H 108.7 . . ?
Cl06 C00X Cl05 114.2(2) . . ?
Cl06 C00X H00Y 108.7 . . ?
Cl06 C00X H 108.7 . . ?
H00Y C00X H 107.6 . . ?

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
P002 C007 C00A C00L -177.28(17) . . . . ?
P002 C007 C00E C00J 177.51(17) . . . . ?
P002 C009 C00F C00K -178.62(18) . . . . ?
P002 C009 C00T C00W 178.1(2) . . . . ?
Cl03 P002 C007 C00A -65.88(17) . . . . ?
Cl03 P002 C007 C00E 115.54(17) . . . . ?
Cl03 P002 C009 C00F 173.35(16) . . . . ?
Cl03 P002 C009 C00T -5.1(2) . . . . ?
Cl03 P002 C00D P004 82.57(17) . . . . ?
P004 C008 C00C C00N -179.40(18) . . . . ?
P004 C008 C00G C00P -179.50(18) . . . . ?
P004 C00B C00H C00V -176.4(2) . . . . ?
P004 C00B C00I C00O 177.15(18) . . . . ?
C007 P002 C009 C00F 65.92(19) . . . . ?
C007 P002 C009 C00T -112.5(2) . . . . ?
C007 P002 C00D P004 -161.85(15) . . . . ?
C007 C00A C00L C00M -0.5(3) . . . . ?
C007 C00E C00J C00M -0.1(3) . . . . ?
C008 P004 C00B C00H 118.77(19) . . . . ?
C008 P004 C00B C00I -57.9(2) . . . . ?
C008 P004 C00D P002 -3.7(2) . . . . ?
C008 C00C C00N C00R -0.9(4) . . . . ?
C008 C00G C00P C00R -1.3(4) . . . . ?
C009 P002 C007 C00A 42.33(19) . . . . ?
C009 P002 C007 C00E -136.26(17) . . . . ?
C009 P002 C00D P004 -38.0(2) . . . . ?
C009 C00F C00K C00U 0.8(4) . . . . ?
C009 C00T C00W C00U 0.0(5) . . . . ?
C00A C007 C00E C00J -1.1(3) . . . . ?
C00A C00L C00M C00J -0.7(4) . . . . ?
C00B P004 C008 C00C -23.5(2) . . . . ?
C00B P004 C008 C00G 157.09(17) . . . . ?
C00B P004 C00D P002 115.88(17) . . . . ?
C00B C00H C00V C00S -0.7(4) . . . . ?
C00B C00I C00O C00S -0.8(4) . . . . ?
C00C C008 C00G C00P 1.0(3) . . . . ?
C00C C00N C00R C00P 0.6(4) . . . . ?
C00D P002 C007 C00A 169.70(17) . . . . ?
C00D P002 C007 C00E -8.9(2) . . . . ?
C00D P002 C009 C00F -58.9(2) . . . . ?
C00D P002 C009 C00T 122.7(2) . . . . ?
C00D P004 C008 C00C 98.56(19) . . . . ?
C00D P004 C008 C00G -80.89(19) . . . . ?
C00D P004 C00B C00H -5.0(2) . . . . ?
C00D P004 C00B C00I 178.38(18) . . . . ?
C00E C007 C00A C00L 1.3(3) . . . . ?
C00E C00J C00M C00L 0.9(4) . . . . ?
C00F C009 C00T C00W -0.3(4) . . . . ?
C00F C00K C00U C00W -1.1(4) . . . . ?
C00G C008 C00C C00N 0.1(3) . . . . ?
C00G C00P C00R C00N 0.5(4) . . . . ?
C00H C00B C00I C00O 0.5(3) . . . . ?
C00I C00B C00H C00V 0.3(4) . . . . ?
C00I C00O C00S C00V 0.3(4) . . . . ?
C00K C00U C00W C00T 0.7(4) . . . . ?
C00O C00S C00V C00H 0.4(4) . . . . ?
C00Q P004 C008 C00C -138.90(18) . . . . ?
C00Q P004 C008 C00G 41.6(2) . . . . ?
C00Q P004 C00B C00H -124.8(2) . . . . ?
C00Q P004 C00B C00I 58.6(2) . . . . ?
C00Q P004 C00D P002 -125.76(17) . . . . ?
C00T C009 C00F C00K -0.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fin_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2193870'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C42 H36 F6 O6 P2 S2'
_chemical_formula_weight         876.77
_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'
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      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                   9.1211(19)
_cell_length_b                   12.648(5)
_cell_length_c                   17.550(7)
_cell_angle_alpha                86.981(7)
_cell_angle_beta                 82.275(5)
_cell_angle_gamma                83.804(5)
_cell_volume                     1993.1(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      22.85
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7199
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1275 before and 0.1078 after correction.
The Ratio of minimum to maximum transmission is 0.8297.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1444
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32776
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                4338
_reflns_number_total             6982
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.009
_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)+(0.1195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.2170
_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:
 C00W(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X), C010(H010),
 C011(H011), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K)
2.c Idealised Me refined as rotating group:
 C00Y(H00C,H00D,H00E)
;
_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
P001 P 0.55953(12) 0.05422(10) 0.81400(7) 0.0192(3) Uani 1 1 d . . . . .
P002 P 0.57825(12) 0.30076(9) 0.77047(7) 0.0177(3) Uani 1 1 d . . . . .
S003 S 0.70251(13) 0.74532(10) 0.95126(8) 0.0281(3) Uani 1 1 d . . . . .
S004 S 0.24555(13) 0.14103(11) 0.63061(8) 0.0298(4) Uani 1 1 d . . . . .
F005 F 0.6488(4) 0.5497(3) 0.9897(2) 0.0563(10) Uani 1 1 d . . . . .
F006 F 0.0891(4) 0.3249(3) 0.6142(2) 0.0605(10) Uani 1 1 d . . . . .
F007 F 0.8222(4) 0.5620(3) 0.8972(2) 0.0616(11) Uani 1 1 d . . . . .
O008 O 0.2595(4) 0.0440(3) 0.5904(2) 0.0448(10) Uani 1 1 d . . . . .
F009 F 0.1725(4) 0.2512(3) 0.5082(2) 0.0660(11) Uani 1 1 d . . . . .
O00A O 0.1734(4) 0.1366(3) 0.7082(2) 0.0470(11) Uani 1 1 d . . . . .
F00B F -0.0097(3) 0.1911(3) 0.5817(2) 0.0687(12) Uani 1 1 d . . . . .
F00C F 0.8606(4) 0.5859(3) 1.0121(2) 0.0761(12) Uani 1 1 d . . . . .
O00D O 0.3784(4) 0.1949(3) 0.6232(3) 0.0547(12) Uani 1 1 d . . . . .
O00E O 0.8337(4) 0.7908(3) 0.9190(3) 0.0578(12) Uani 1 1 d . . . . .
O00F O 0.6521(5) 0.7759(3) 1.0282(2) 0.0612(13) Uani 1 1 d . . . . .
C00G C 0.7268(4) 0.3543(4) 0.5394(3) 0.0188(10) Uani 1 1 d . . . . .
C00H C 0.7207(5) 0.2929(4) 0.8322(3) 0.0194(10) Uani 1 1 d . . . . .
C00I C 0.4709(5) 0.5022(4) 0.8255(3) 0.0218(11) Uani 1 1 d . . . . .
H00I H 0.567823 0.507951 0.838043 0.026 Uiso 1 1 calc R U . . .
C00J C 0.6905(5) 0.0111(4) 0.7343(3) 0.0209(11) Uani 1 1 d . . . . .
C00K C 0.3932(5) -0.1053(4) 0.7802(3) 0.0273(12) Uani 1 1 d . . . . .
H00K H 0.472343 -0.125090 0.741017 0.033 Uiso 1 1 calc R U . . .
C00L C 0.4033(5) -0.0227(4) 0.8279(3) 0.0214(11) Uani 1 1 d . . . . .
C00M C 0.6830(5) 0.4836(4) 0.6480(3) 0.0198(10) Uani 1 1 d . . . . .
C00N C 0.7851(5) 0.5048(4) 0.6968(3) 0.0229(11) Uani 1 1 d . . . . .
H00N H 0.850423 0.448215 0.714884 0.028 Uiso 1 1 calc R U . . .
C00O C 0.6840(5) 0.3114(4) 0.9108(3) 0.0232(11) Uani 1 1 d . . . . .
H00O H 0.586108 0.339428 0.930425 0.028 Uiso 1 1 calc R U . . .
C00P C 0.8655(5) 0.2521(4) 0.8041(3) 0.0245(11) Uani 1 1 d . . . . .
H00P H 0.891896 0.239301 0.750875 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.7497(5) 0.2419(4) 0.4309(3) 0.0299(12) Uani 1 1 d . . . . .
H00Q H 0.728826 0.178854 0.409098 0.036 Uiso 1 1 calc R U . . .
C00R C 0.7908(5) 0.2887(4) 0.9594(3) 0.0302(12) Uani 1 1 d . . . . .
H00R H 0.766506 0.301205 1.012716 0.036 Uiso 1 1 calc R U . . .
C00S C 0.3592(5) 0.5828(4) 0.8422(3) 0.0259(11) Uani 1 1 d . . . . .
H00S H 0.379669 0.645013 0.865210 0.031 Uiso 1 1 calc R U . . .
C00T C 0.6503(5) 0.2905(4) 0.6722(3) 0.0206(11) Uani 1 1 d . . . . .
H00T H 0.669613 0.221037 0.652732 0.025 Uiso 1 1 calc R U . . .
C00U C 0.6461(5) 0.0099(4) 0.6611(3) 0.0263(12) Uani 1 1 d . . . . .
H00U H 0.545554 0.030922 0.653878 0.032 Uiso 1 1 calc R U . . .
C00V C 0.6808(4) 0.3737(4) 0.6219(3) 0.0207(11) Uani 1 1 d . . . . .
C00W C 0.4741(4) 0.1868(3) 0.7961(3) 0.0177(10) Uani 1 1 d . . . . .
H00A H 0.404610 0.205405 0.842883 0.021 Uiso 1 1 calc R U . . .
H00B H 0.412099 0.181852 0.754487 0.021 Uiso 1 1 calc R U . . .
C00X C 0.2984(5) 0.4057(4) 0.7709(3) 0.0292(12) Uani 1 1 d . . . . .
H00X H 0.277351 0.346315 0.744691 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.6440(5) 0.0480(4) 0.9009(3) 0.0252(11) Uani 1 1 d . . . . .
H00C H 0.673689 -0.026504 0.915022 0.038 Uiso 1 1 calc R U . . .
H00D H 0.572494 0.079494 0.942353 0.038 Uiso 1 1 calc R U . . .
H00E H 0.731815 0.087457 0.892789 0.038 Uiso 1 1 calc R U . . .
O00Z O 0.5885(5) 0.7473(4) 0.9037(3) 0.0737(15) Uani 1 1 d . . . . .
C010 C 0.6920(5) 0.2637(4) 0.5060(3) 0.0247(11) Uani 1 1 d . . . . .
H010 H 0.628576 0.217134 0.534966 0.030 Uiso 1 1 calc R U . . .
C011 C 0.9697(5) 0.2306(4) 0.8546(3) 0.0311(13) Uani 1 1 d . . . . .
H011 H 1.068389 0.203281 0.835823 0.037 Uiso 1 1 calc R U . . .
C012 C 0.4414(5) 0.4112(4) 0.7898(3) 0.0196(10) Uani 1 1 d . . . . .
C013 C 0.8370(6) 0.3108(4) 0.3874(3) 0.0357(13) Uani 1 1 d . . . . .
H013 H 0.876412 0.294955 0.335892 0.043 Uiso 1 1 calc R U . . .
C014 C 0.7915(5) 0.6079(4) 0.7188(3) 0.0283(12) Uani 1 1 d . . . . .
H014 H 0.860048 0.621343 0.752503 0.034 Uiso 1 1 calc R U . . .
C015 C 0.8382(5) -0.0199(4) 0.7441(3) 0.0296(12) Uani 1 1 d . . . . .
H015 H 0.868882 -0.020372 0.793771 0.035 Uiso 1 1 calc R U . . .
C016 C 0.6994(5) 0.6900(4) 0.6923(3) 0.0338(13) Uani 1 1 d . . . . .
H016 H 0.705577 0.760556 0.706608 0.041 Uiso 1 1 calc R U . . .
C017 C 0.2894(5) 0.0029(4) 0.8873(3) 0.0302(12) Uani 1 1 d . . . . .
H017 H 0.297077 0.058093 0.920740 0.036 Uiso 1 1 calc R U . . .
C018 C 0.8116(5) 0.4250(4) 0.4939(3) 0.0305(12) Uani 1 1 d . . . . .
H018 H 0.831142 0.488991 0.514919 0.037 Uiso 1 1 calc R U . . .
C019 C 0.8678(6) 0.4032(5) 0.4186(3) 0.0376(14) Uani 1 1 d . . . . .
H019 H 0.927003 0.451223 0.388328 0.045 Uiso 1 1 calc R U . . .
C01A C 0.7483(6) -0.0219(4) 0.5996(3) 0.0350(13) Uani 1 1 d . . . . .
H01A H 0.718393 -0.023217 0.549873 0.042 Uiso 1 1 calc R U . . .
C01B C 0.2666(5) -0.1582(4) 0.7905(3) 0.0329(13) Uani 1 1 d . . . . .
H01B H 0.258188 -0.213419 0.757147 0.039 Uiso 1 1 calc R U . . .
C01C C 0.1883(5) 0.4864(4) 0.7902(3) 0.0362(14) Uani 1 1 d . . . . .
H01C H 0.090364 0.481436 0.778890 0.043 Uiso 1 1 calc R U . . .
C01D C 0.8955(6) -0.0522(5) 0.6103(3) 0.0421(15) Uani 1 1 d . . . . .
H01D H 0.965694 -0.074500 0.567724 0.050 Uiso 1 1 calc R U . . .
C01E C 0.9326(5) 0.2481(4) 0.9311(3) 0.0317(13) Uani 1 1 d . . . . .
H01E H 1.005294 0.232179 0.965157 0.038 Uiso 1 1 calc R U . . .
C01F C 0.2188(5) 0.5739(4) 0.8258(3) 0.0323(13) Uani 1 1 d . . . . .
H01F H 0.141567 0.628922 0.839265 0.039 Uiso 1 1 calc R U . . .
C01G C 0.1655(6) -0.0524(4) 0.8971(3) 0.0375(14) Uani 1 1 d . . . . .
H01G H 0.088214 -0.035619 0.937895 0.045 Uiso 1 1 calc R U . . .
C01H C 0.5892(5) 0.5683(4) 0.6218(3) 0.0296(12) Uani 1 1 d . . . . .
H01H H 0.519659 0.555856 0.588354 0.036 Uiso 1 1 calc R U . . .
C01I C 0.1530(6) -0.1321(4) 0.8480(3) 0.0352(13) Uani 1 1 d . . . . .
H01I H 0.066195 -0.168636 0.854078 0.042 Uiso 1 1 calc R U . . .
C01J C 0.5974(6) 0.6705(4) 0.6446(3) 0.0357(13) Uani 1 1 d . . . . .
H01J H 0.532260 0.727747 0.627207 0.043 Uiso 1 1 calc R U . . .
C01K C 0.9403(6) -0.0501(4) 0.6814(3) 0.0390(14) Uani 1 1 d . . . . .
H01K H 1.041615 -0.069363 0.687756 0.047 Uiso 1 1 calc R U . . .
C01L C 0.7632(5) 0.6054(4) 0.9630(3) 0.0314(13) Uani 1 1 d . . . . .
C01M C 0.1196(6) 0.2312(5) 0.5809(3) 0.0379(14) 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 C00J 1.781(4) . ?
P001 C00L 1.794(4) . ?
P001 C00W 1.802(5) . ?
P001 C00Y 1.793(5) . ?
P002 C00H 1.792(5) . ?
P002 C00T 1.767(5) . ?
P002 C00W 1.815(4) . ?
P002 C012 1.784(5) . ?
S003 O00E 1.420(4) . ?
S003 O00F 1.427(4) . ?
S003 O00Z 1.415(4) . ?
S003 C01L 1.807(5) . ?
S004 O008 1.433(4) . ?
S004 O00A 1.432(4) . ?
S004 O00D 1.441(4) . ?
S004 C01M 1.807(6) . ?
F005 C01L 1.340(6) . ?
F006 C01M 1.334(6) . ?
F007 C01L 1.326(6) . ?
F009 C01M 1.324(6) . ?
F00B C01M 1.331(6) . ?
F00C C01L 1.315(6) . ?
C00G C00V 1.478(6) . ?
C00G C010 1.399(6) . ?
C00G C018 1.395(7) . ?
C00H C00O 1.402(6) . ?
C00H C00P 1.399(6) . ?
C00I H00I 0.9500 . ?
C00I C00S 1.375(6) . ?
C00I C012 1.407(6) . ?
C00J C00U 1.399(7) . ?
C00J C015 1.394(6) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.391(6) . ?
C00K C01B 1.382(6) . ?
C00L C017 1.393(6) . ?
C00M C00N 1.402(6) . ?
C00M C00V 1.489(6) . ?
C00M C01H 1.395(7) . ?
C00N H00N 0.9500 . ?
C00N C014 1.389(7) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.377(7) . ?
C00P H00P 0.9500 . ?
C00P C011 1.382(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C010 1.383(6) . ?
C00Q C013 1.375(7) . ?
C00R H00R 0.9500 . ?
C00R C01E 1.376(7) . ?
C00S H00S 0.9500 . ?
C00S C01F 1.367(7) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.365(6) . ?
C00U H00U 0.9500 . ?
C00U C01A 1.374(7) . ?
C00W H00A 0.9900 . ?
C00W H00B 0.9900 . ?
C00X H00X 0.9500 . ?
C00X C012 1.398(6) . ?
C00X C01C 1.374(7) . ?
C00Y H00C 0.9800 . ?
C00Y H00D 0.9800 . ?
C00Y H00E 0.9800 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C01E 1.363(7) . ?
C013 H013 0.9500 . ?
C013 C019 1.387(7) . ?
C014 H014 0.9500 . ?
C014 C016 1.366(7) . ?
C015 H015 0.9500 . ?
C015 C01K 1.384(7) . ?
C016 H016 0.9500 . ?
C016 C01J 1.381(7) . ?
C017 H017 0.9500 . ?
C017 C01G 1.379(7) . ?
C018 H018 0.9500 . ?
C018 C019 1.383(7) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01D 1.391(8) . ?
C01B H01B 0.9500 . ?
C01B C01I 1.372(7) . ?
C01C H01C 0.9500 . ?
C01C C01F 1.371(7) . ?
C01D H01D 0.9500 . ?
C01D C01K 1.366(8) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01I 1.385(8) . ?
C01H H01H 0.9500 . ?
C01H C01J 1.386(7) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?

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
C00J P001 C00L 111.7(2) . . ?
C00J P001 C00W 111.2(2) . . ?
C00J P001 C00Y 111.4(2) . . ?
C00L P001 C00W 102.5(2) . . ?
C00Y P001 C00L 109.3(2) . . ?
C00Y P001 C00W 110.3(2) . . ?
C00H P002 C00W 106.8(2) . . ?
C00T P002 C00H 112.8(2) . . ?
C00T P002 C00W 106.6(2) . . ?
C00T P002 C012 113.9(2) . . ?
C012 P002 C00H 112.6(2) . . ?
C012 P002 C00W 103.1(2) . . ?
O00E S003 O00F 112.9(3) . . ?
O00E S003 C01L 103.9(2) . . ?
O00F S003 C01L 103.1(3) . . ?
O00Z S003 O00E 116.6(3) . . ?
O00Z S003 O00F 114.4(3) . . ?
O00Z S003 C01L 103.7(3) . . ?
O008 S004 O00D 115.1(2) . . ?
O008 S004 C01M 104.6(2) . . ?
O00A S004 O008 115.7(3) . . ?
O00A S004 O00D 112.4(3) . . ?
O00A S004 C01M 103.9(2) . . ?
O00D S004 C01M 103.3(3) . . ?
C010 C00G C00V 121.4(4) . . ?
C018 C00G C00V 119.9(4) . . ?
C018 C00G C010 118.6(4) . . ?
C00O C00H P002 120.4(3) . . ?
C00P C00H P002 119.3(4) . . ?
C00P C00H C00O 119.6(4) . . ?
C00S C00I H00I 120.1 . . ?
C00S C00I C012 119.8(4) . . ?
C012 C00I H00I 120.1 . . ?
C00U C00J P001 120.2(4) . . ?
C015 C00J P001 120.3(4) . . ?
C015 C00J C00U 119.6(4) . . ?
C00L C00K H00K 120.4 . . ?
C01B C00K H00K 120.4 . . ?
C01B C00K C00L 119.2(5) . . ?
C00K C00L P001 121.4(3) . . ?
C00K C00L C017 120.0(4) . . ?
C017 C00L P001 118.6(4) . . ?
C00N C00M C00V 120.3(4) . . ?
C01H C00M C00N 118.6(4) . . ?
C01H C00M C00V 121.1(4) . . ?
C00M C00N H00N 119.8 . . ?
C014 C00N C00M 120.5(4) . . ?
C014 C00N H00N 119.8 . . ?
C00H C00O H00O 120.3 . . ?
C00R C00O C00H 119.5(4) . . ?
C00R C00O H00O 120.3 . . ?
C00H C00P H00P 120.4 . . ?
C011 C00P C00H 119.2(5) . . ?
C011 C00P H00P 120.4 . . ?
C010 C00Q H00Q 119.7 . . ?
C013 C00Q H00Q 119.7 . . ?
C013 C00Q C010 120.5(5) . . ?
C00O C00R H00R 119.8 . . ?
C01E C00R C00O 120.4(5) . . ?
C01E C00R H00R 119.8 . . ?
C00I C00S H00S 119.8 . . ?
C01F C00S C00I 120.3(5) . . ?
C01F C00S H00S 119.8 . . ?
P002 C00T H00T 117.1 . . ?
C00V C00T P002 125.7(4) . . ?
C00V C00T H00T 117.1 . . ?
C00J C00U H00U 120.1 . . ?
C01A C00U C00J 119.8(5) . . ?
C01A C00U H00U 120.1 . . ?
C00G C00V C00M 117.7(4) . . ?
C00T C00V C00G 119.9(4) . . ?
C00T C00V C00M 122.2(4) . . ?
P001 C00W P002 123.7(2) . . ?
P001 C00W H00A 106.4 . . ?
P001 C00W H00B 106.4 . . ?
P002 C00W H00A 106.4 . . ?
P002 C00W H00B 106.4 . . ?
H00A C00W H00B 106.5 . . ?
C012 C00X H00X 120.1 . . ?
C01C C00X H00X 120.1 . . ?
C01C C00X C012 119.8(5) . . ?
P001 C00Y H00C 109.5 . . ?
P001 C00Y H00D 109.5 . . ?
P001 C00Y H00E 109.5 . . ?
H00C C00Y H00D 109.5 . . ?
H00C C00Y H00E 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
C00G C010 H010 120.0 . . ?
C00Q C010 C00G 120.1(5) . . ?
C00Q C010 H010 120.0 . . ?
C00P C011 H011 119.6 . . ?
C01E C011 C00P 120.8(4) . . ?
C01E C011 H011 119.6 . . ?
C00I C012 P002 122.3(3) . . ?
C00X C012 P002 118.8(4) . . ?
C00X C012 C00I 118.8(4) . . ?
C00Q C013 H013 119.9 . . ?
C00Q C013 C019 120.2(5) . . ?
C019 C013 H013 119.9 . . ?
C00N C014 H014 119.9 . . ?
C016 C014 C00N 120.2(5) . . ?
C016 C014 H014 119.9 . . ?
C00J C015 H015 120.1 . . ?
C01K C015 C00J 119.9(5) . . ?
C01K C015 H015 120.1 . . ?
C014 C016 H016 119.9 . . ?
C014 C016 C01J 120.1(5) . . ?
C01J C016 H016 119.9 . . ?
C00L C017 H017 120.2 . . ?
C01G C017 C00L 119.6(5) . . ?
C01G C017 H017 120.2 . . ?
C00G C018 H018 119.6 . . ?
C019 C018 C00G 120.8(5) . . ?
C019 C018 H018 119.6 . . ?
C013 C019 H019 120.2 . . ?
C018 C019 C013 119.6(5) . . ?
C018 C019 H019 120.2 . . ?
C00U C01A H01A 120.1 . . ?
C00U C01A C01D 119.9(5) . . ?
C01D C01A H01A 120.1 . . ?
C00K C01B H01B 119.5 . . ?
C01I C01B C00K 121.0(5) . . ?
C01I C01B H01B 119.5 . . ?
C00X C01C H01C 119.8 . . ?
C01F C01C C00X 120.5(5) . . ?
C01F C01C H01C 119.8 . . ?
C01A C01D H01D 119.6 . . ?
C01K C01D C01A 120.7(5) . . ?
C01K C01D H01D 119.6 . . ?
C00R C01E H01E 119.7 . . ?
C011 C01E C00R 120.6(5) . . ?
C011 C01E H01E 119.7 . . ?
C00S C01F C01C 120.6(5) . . ?
C00S C01F H01F 119.7 . . ?
C01C C01F H01F 119.7 . . ?
C017 C01G H01G 119.8 . . ?
C017 C01G C01I 120.5(5) . . ?
C01I C01G H01G 119.8 . . ?
C00M C01H H01H 120.0 . . ?
C01J C01H C00M 120.0(5) . . ?
C01J C01H H01H 120.0 . . ?
C01B C01I C01G 119.7(5) . . ?
C01B C01I H01I 120.2 . . ?
C01G C01I H01I 120.2 . . ?
C016 C01J C01H 120.6(5) . . ?
C016 C01J H01J 119.7 . . ?
C01H C01J H01J 119.7 . . ?
C015 C01K H01K 120.0 . . ?
C01D C01K C015 120.1(5) . . ?
C01D C01K H01K 120.0 . . ?
F005 C01L S003 111.2(3) . . ?
F007 C01L S003 112.7(4) . . ?
F007 C01L F005 105.4(4) . . ?
F00C C01L S003 113.0(4) . . ?
F00C C01L F005 106.2(4) . . ?
F00C C01L F007 107.9(4) . . ?
F006 C01M S004 112.0(4) . . ?
F009 C01M S004 112.8(4) . . ?
F009 C01M F006 106.9(5) . . ?
F009 C01M F00B 107.8(5) . . ?
F00B C01M S004 110.4(4) . . ?
F00B C01M F006 106.6(4) . . ?

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 C00J C00U C01A 179.0(4) . . . . ?
P001 C00J C015 C01K -177.9(4) . . . . ?
P001 C00L C017 C01G 177.4(4) . . . . ?
P002 C00H C00O C00R 169.8(4) . . . . ?
P002 C00H C00P C011 -170.0(4) . . . . ?
P002 C00T C00V C00G -173.9(3) . . . . ?
P002 C00T C00V C00M 11.8(6) . . . . ?
O008 S004 C01M F006 176.9(4) . . . . ?
O008 S004 C01M F009 -62.4(5) . . . . ?
O008 S004 C01M F00B 58.3(4) . . . . ?
O00A S004 C01M F006 55.2(5) . . . . ?
O00A S004 C01M F009 175.9(4) . . . . ?
O00A S004 C01M F00B -63.5(4) . . . . ?
O00D S004 C01M F006 -62.3(4) . . . . ?
O00D S004 C01M F009 58.4(5) . . . . ?
O00D S004 C01M F00B 179.0(4) . . . . ?
O00E S003 C01L F005 -176.8(4) . . . . ?
O00E S003 C01L F007 -58.8(4) . . . . ?
O00E S003 C01L F00C 63.8(4) . . . . ?
O00F S003 C01L F005 65.1(4) . . . . ?
O00F S003 C01L F007 -176.8(4) . . . . ?
O00F S003 C01L F00C -54.2(4) . . . . ?
C00G C018 C019 C013 1.2(8) . . . . ?
C00H P002 C00T C00V -91.6(4) . . . . ?
C00H P002 C00W P001 -43.5(3) . . . . ?
C00H P002 C012 C00I 23.5(5) . . . . ?
C00H P002 C012 C00X -154.5(4) . . . . ?
C00H C00O C00R C01E 0.0(7) . . . . ?
C00H C00P C011 C01E 0.4(7) . . . . ?
C00I C00S C01F C01C -2.2(8) . . . . ?
C00J P001 C00L C00K 0.3(5) . . . . ?
C00J P001 C00L C017 -178.7(4) . . . . ?
C00J P001 C00W P002 -55.8(3) . . . . ?
C00J C00U C01A C01D -0.3(8) . . . . ?
C00J C015 C01K C01D -1.7(8) . . . . ?
C00K C00L C017 C01G -1.5(7) . . . . ?
C00K C01B C01I C01G -0.6(8) . . . . ?
C00L P001 C00J C00U 57.3(4) . . . . ?
C00L P001 C00J C015 -123.8(4) . . . . ?
C00L P001 C00W P002 -175.3(3) . . . . ?
C00L C00K C01B C01I -1.6(8) . . . . ?
C00L C017 C01G C01I -0.7(8) . . . . ?
C00M C00N C014 C016 -0.9(7) . . . . ?
C00M C01H C01J C016 0.9(8) . . . . ?
C00N C00M C00V C00G -112.5(5) . . . . ?
C00N C00M C00V C00T 61.8(6) . . . . ?
C00N C00M C01H C01J -0.5(7) . . . . ?
C00N C014 C016 C01J 1.3(7) . . . . ?
C00O C00H C00P C011 0.1(7) . . . . ?
C00O C00R C01E C011 0.5(8) . . . . ?
C00P C00H C00O C00R -0.3(7) . . . . ?
C00P C011 C01E C00R -0.7(8) . . . . ?
C00Q C013 C019 C018 0.8(8) . . . . ?
C00S C00I C012 P002 -177.0(4) . . . . ?
C00S C00I C012 C00X 1.0(7) . . . . ?
C00T P002 C00H C00O 172.8(4) . . . . ?
C00T P002 C00H C00P -17.0(5) . . . . ?
C00T P002 C00W P001 77.3(3) . . . . ?
C00T P002 C012 C00I -106.7(4) . . . . ?
C00T P002 C012 C00X 75.3(4) . . . . ?
C00U C00J C015 C01K 1.0(7) . . . . ?
C00U C01A C01D C01K -0.4(8) . . . . ?
C00V C00G C010 C00Q -173.2(4) . . . . ?
C00V C00G C018 C019 173.8(4) . . . . ?
C00V C00M C00N C014 177.5(4) . . . . ?
C00V C00M C01H C01J -177.5(4) . . . . ?
C00W P001 C00J C00U -56.6(4) . . . . ?
C00W P001 C00J C015 122.3(4) . . . . ?
C00W P001 C00L C00K 119.5(4) . . . . ?
C00W P001 C00L C017 -59.5(4) . . . . ?
C00W P002 C00H C00O -70.4(4) . . . . ?
C00W P002 C00H C00P 99.7(4) . . . . ?
C00W P002 C00T C00V 151.5(4) . . . . ?
C00W P002 C012 C00I 138.3(4) . . . . ?
C00W P002 C012 C00X -39.8(4) . . . . ?
C00X C01C C01F C00S 0.4(9) . . . . ?
C00Y P001 C00J C00U 179.9(4) . . . . ?
C00Y P001 C00J C015 -1.2(5) . . . . ?
C00Y P001 C00L C00K -123.5(4) . . . . ?
C00Y P001 C00L C017 57.6(4) . . . . ?
C00Y P001 C00W P002 68.4(3) . . . . ?
O00Z S003 C01L F005 -54.5(4) . . . . ?
O00Z S003 C01L F007 63.6(4) . . . . ?
O00Z S003 C01L F00C -173.8(4) . . . . ?
C010 C00G C00V C00M -162.9(4) . . . . ?
C010 C00G C00V C00T 22.6(6) . . . . ?
C010 C00G C018 C019 -3.8(7) . . . . ?
C010 C00Q C013 C019 -0.2(8) . . . . ?
C012 P002 C00H C00O 42.1(4) . . . . ?
C012 P002 C00H C00P -147.8(4) . . . . ?
C012 P002 C00T C00V 38.5(5) . . . . ?
C012 P002 C00W P001 -162.4(3) . . . . ?
C012 C00I C00S C01F 1.5(7) . . . . ?
C012 C00X C01C C01F 2.1(8) . . . . ?
C013 C00Q C010 C00G -2.4(7) . . . . ?
C014 C016 C01J C01H -1.4(8) . . . . ?
C015 C00J C00U C01A 0.0(7) . . . . ?
C017 C01G C01I C01B 1.8(8) . . . . ?
C018 C00G C00V C00M 19.6(6) . . . . ?
C018 C00G C00V C00T -154.9(4) . . . . ?
C018 C00G C010 C00Q 4.4(7) . . . . ?
C01A C01D C01K C015 1.4(9) . . . . ?
C01B C00K C00L P001 -176.3(4) . . . . ?
C01B C00K C00L C017 2.7(7) . . . . ?
C01C C00X C012 P002 175.3(4) . . . . ?
C01C C00X C012 C00I -2.8(8) . . . . ?
C01H C00M C00N C014 0.5(6) . . . . ?
C01H C00M C00V C00G 64.5(5) . . . . ?
C01H C00M C00V C00T -121.2(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_fin_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2193871'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2022-07-31 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H32 F6 O6 P2 S2'
_chemical_formula_weight         752.63
_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'
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      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                   12.8075(11)
_cell_length_b                   19.1511(15)
_cell_length_c                   15.4157(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.509(4)
_cell_angle_gamma                90
_cell_volume                     3643.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6816
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.8899.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54913
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.742
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4028
_reflns_number_total             6388
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.879
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.031
_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)+(0.0793P)²+7.8922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1868
_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:
 C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C29(H29), C2(H2), C26(H26), C8(H8), C28(H28), C27(H27), C12(H12),
 C3(H3), C6(H6), C4(H4), C11(H11), C10(H10), C24(H24), C9(H9), C5(H5), C23(H23),
  C20(H20), C22(H22), C21(H21)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.42769(9) 0.13686(6) 0.52392(7) 0.0198(3) Uani 1 1 d . . . . .
P2 P 0.58685(10) 0.26574(6) 0.53725(7) 0.0221(3) Uani 1 1 d . . . . .
S2 S 0.25224(11) 0.36918(7) 0.35976(8) 0.0330(3) Uani 1 1 d . . . . .
S1 S -0.16552(11) 0.59920(7) 0.15721(8) 0.0352(3) Uani 1 1 d . . . . .
F5 F 0.1972(3) 0.38746(19) 0.50912(19) 0.0569(9) Uani 1 1 d . . . . .
O4 O 0.2845(3) 0.29908(18) 0.3881(2) 0.0401(9) Uani 1 1 d . . . . .
O5 O 0.1918(3) 0.37475(19) 0.2666(2) 0.0442(10) Uani 1 1 d . . . . .
O6 O 0.3341(3) 0.4211(2) 0.3911(2) 0.0475(10) Uani 1 1 d . . . . .
F6 F 0.0724(3) 0.3427(3) 0.4034(3) 0.0831(13) Uani 1 1 d . . . . .
O3 O -0.1092(4) 0.6637(2) 0.1742(3) 0.0634(13) Uani 1 1 d . . . . .
C13 C 0.5315(4) 0.0780(2) 0.5798(3) 0.0259(11) Uani 1 1 d . . . . .
H13A H 0.498671 0.037004 0.599959 0.039 Uiso 1 1 calc R U . . .
H13B H 0.579591 0.101323 0.631922 0.039 Uiso 1 1 calc R U . . .
H13C H 0.573279 0.063348 0.538185 0.039 Uiso 1 1 calc R U . . .
F4 F 0.1112(4) 0.4514(2) 0.4009(3) 0.0948(15) Uani 1 1 d . . . . .
O2 O -0.1272(4) 0.5568(2) 0.0961(3) 0.0638(13) Uani 1 1 d . . . . .
C1 C 0.3341(4) 0.0926(2) 0.4329(3) 0.0240(10) Uani 1 1 d . . . . .
F2 F -0.1416(4) 0.5908(3) 0.3292(3) 0.1072(17) Uani 1 1 d . . . . .
C30 C 0.6081(4) 0.2859(2) 0.7200(3) 0.0291(11) Uani 1 1 d . . . . .
H30 H 0.673019 0.259388 0.731284 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3555(4) 0.1695(2) 0.5997(3) 0.0217(10) Uani 1 1 d . . . . .
C25 C 0.5487(4) 0.2992(2) 0.6326(3) 0.0214(10) Uani 1 1 d . . . . .
C14 C 0.4828(4) 0.2079(2) 0.4730(3) 0.0209(10) Uani 1 1 d . . . . .
H14A H 0.420830 0.237821 0.442275 0.025 Uiso 1 1 calc R U . . .
H14B H 0.511477 0.187215 0.425193 0.025 Uiso 1 1 calc R U . . .
C29 C 0.5720(4) 0.3118(3) 0.7912(3) 0.0360(13) Uani 1 1 d . . . . .
H29 H 0.613265 0.303402 0.851387 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3480(4) 0.0915(3) 0.3465(3) 0.0310(12) Uani 1 1 d . . . . .
H2 H 0.404847 0.117453 0.332926 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4533(4) 0.3376(3) 0.6171(3) 0.0314(12) Uani 1 1 d . . . . .
H26 H 0.412711 0.347489 0.557131 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2606(4) 0.2075(3) 0.5654(3) 0.0345(12) Uani 1 1 d . . . . .
H8 H 0.234624 0.215031 0.502327 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4785(4) 0.3489(3) 0.7756(3) 0.0355(13) Uani 1 1 d . . . . .
H28 H 0.454733 0.366368 0.824785 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8154(4) 0.2592(3) 0.5893(4) 0.0380(13) Uani 1 1 d . . . . .
C19 C 0.5907(4) 0.3373(2) 0.4625(3) 0.0276(11) Uani 1 1 d . . . . .
C27 C 0.4176(4) 0.3613(3) 0.6883(3) 0.0344(12) Uani 1 1 d . . . . .
H27 H 0.351163 0.386137 0.677623 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3929(4) 0.1582(3) 0.6913(3) 0.0337(12) Uani 1 1 d . . . . .
H12 H 0.457205 0.131995 0.714993 0.040 Uiso 1 1 calc R U . . .
C3 C 0.2777(4) 0.0517(3) 0.2800(3) 0.0409(14) Uani 1 1 d . . . . .
H3 H 0.287029 0.050416 0.220934 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2511(4) 0.0546(3) 0.4523(3) 0.0351(12) Uani 1 1 d . . . . .
H6 H 0.241397 0.055166 0.511262 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1952(5) 0.0146(3) 0.2993(4) 0.0471(15) Uani 1 1 d . . . . .
H4 H 0.146948 -0.011843 0.253560 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7121(4) 0.2171(3) 0.5684(3) 0.0307(12) Uani 1 1 d . . . . .
H15A H 0.712251 0.188371 0.621810 0.037 Uiso 1 1 calc R U . . .
H15B H 0.712915 0.184567 0.518600 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3357(5) 0.1854(3) 0.7484(3) 0.0469(15) Uani 1 1 d . . . . .
H11 H 0.361193 0.178063 0.811471 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2429(5) 0.2226(3) 0.7143(4) 0.0432(14) Uani 1 1 d . . . . .
H10 H 0.204274 0.240920 0.753928 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5708(4) 0.3263(3) 0.3709(3) 0.0348(12) Uani 1 1 d . . . . .
H24 H 0.554741 0.280772 0.346578 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2045(4) 0.2341(3) 0.6222(4) 0.0409(13) Uani 1 1 d . . . . .
H9 H 0.139888 0.260120 0.598916 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1824(5) 0.0156(3) 0.3849(4) 0.0477(15) Uani 1 1 d . . . . .
H5 H 0.125677 -0.010763 0.398079 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5744(5) 0.3824(3) 0.3148(3) 0.0442(15) Uani 1 1 d . . . . .
H23 H 0.560146 0.375447 0.251664 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6134(5) 0.4039(3) 0.4978(4) 0.0435(14) Uani 1 1 d . . . . .
H20 H 0.626346 0.411451 0.560726 0.052 Uiso 1 1 calc R U . . .
O1 O -0.2790(4) 0.6032(4) 0.1426(4) 0.104(2) Uani 1 1 d . . . . .
C22 C 0.5985(5) 0.4477(3) 0.3504(4) 0.0522(16) Uani 1 1 d . . . . .
H22 H 0.602346 0.485656 0.311632 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6171(5) 0.4595(3) 0.4409(4) 0.0530(16) Uani 1 1 d . . . . .
H21 H 0.632479 0.505252 0.464523 0.064 Uiso 1 1 calc R U . . .
F3 F -0.0153(5) 0.5459(4) 0.2841(3) 0.151(3) Uani 1 1 d . . . . .
C17 C 0.8719(6) 0.2704(4) 0.6730(5) 0.065(2) Uani 1 1 d . . . . .
F1 F -0.1642(7) 0.4948(3) 0.2639(5) 0.176(3) Uani 1 1 d . . . . .
C32 C 0.1532(5) 0.3888(3) 0.4209(4) 0.0473(15) Uani 1 1 d . . . . .
C18 C 0.8540(5) 0.2821(5) 0.5101(5) 0.085(3) Uani 1 1 d . . . . .
H18A H 0.862548 0.241158 0.474484 0.127 Uiso 1 1 calc R U . . .
H18B H 0.923778 0.306038 0.531419 0.127 Uiso 1 1 calc R U . . .
H18C H 0.800800 0.314010 0.472696 0.127 Uiso 1 1 calc R U . . .
C31 C -0.1204(7) 0.5548(4) 0.2638(5) 0.068(2) Uani 1 1 d . . . . .
H17A H 0.939(5) 0.295(3) 0.679(4) 0.055(17) Uiso 1 1 d . . . . .
H17B H 0.844(6) 0.251(4) 0.719(5) 0.09(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C13 1.779(5) . ?
P1 C1 1.796(4) . ?
P1 C7 1.785(4) . ?
P1 C14 1.807(4) . ?
P2 C25 1.787(4) . ?
P2 C14 1.810(4) . ?
P2 C19 1.800(5) . ?
P2 C15 1.806(5) . ?
S2 O4 1.438(4) . ?
S2 O5 1.442(3) . ?
S2 O6 1.432(4) . ?
S2 C32 1.812(6) . ?
S1 O3 1.419(4) . ?
S1 O2 1.427(4) . ?
S1 O1 1.412(4) . ?
S1 C31 1.802(7) . ?
F5 C32 1.325(6) . ?
F6 C32 1.332(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
F4 C32 1.316(7) . ?
C1 C2 1.389(6) . ?
C1 C6 1.386(7) . ?
F2 C31 1.308(8) . ?
C30 H30 0.9500 . ?
C30 C25 1.382(6) . ?
C30 C29 1.392(7) . ?
C7 C8 1.394(7) . ?
C7 C12 1.382(6) . ?
C25 C26 1.391(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C28 1.358(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.384(7) . ?
C16 C15 1.510(7) . ?
C16 C17 1.316(8) . ?
C16 C18 1.500(8) . ?
C19 C24 1.382(6) . ?
C19 C20 1.386(7) . ?
C27 H27 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.389(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.364(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(7) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.368(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.370(8) . ?
C21 H21 0.9500 . ?
F3 C31 1.310(8) . ?
C17 H17A 0.96(6) . ?
C17 H17B 0.95(8) . ?
F1 C31 1.280(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C13 P1 C1 109.6(2) . . ?
C13 P1 C7 110.9(2) . . ?
C13 P1 C14 111.1(2) . . ?
C1 P1 C14 105.8(2) . . ?
C7 P1 C1 108.8(2) . . ?
C7 P1 C14 110.5(2) . . ?
C25 P2 C14 110.3(2) . . ?
C25 P2 C19 108.3(2) . . ?
C25 P2 C15 112.7(2) . . ?
C19 P2 C14 104.9(2) . . ?
C19 P2 C15 112.9(2) . . ?
C15 P2 C14 107.5(2) . . ?
O4 S2 O5 113.9(2) . . ?
O4 S2 C32 102.7(2) . . ?
O5 S2 C32 103.8(2) . . ?
O6 S2 O4 114.9(2) . . ?
O6 S2 O5 115.7(2) . . ?
O6 S2 C32 103.4(3) . . ?
O3 S1 O2 111.7(3) . . ?
O3 S1 C31 102.7(3) . . ?
O2 S1 C31 104.5(3) . . ?
O1 S1 O3 115.6(4) . . ?
O1 S1 O2 116.5(3) . . ?
O1 S1 C31 103.7(4) . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C1 P1 121.7(4) . . ?
C6 C1 P1 118.0(3) . . ?
C6 C1 C2 120.1(4) . . ?
C25 C30 H30 120.3 . . ?
C25 C30 C29 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C8 C7 P1 119.1(3) . . ?
C12 C7 P1 121.0(4) . . ?
C12 C7 C8 119.9(4) . . ?
C30 C25 P2 122.3(4) . . ?
C30 C25 C26 119.6(4) . . ?
C26 C25 P2 118.0(3) . . ?
P1 C14 P2 122.6(2) . . ?
P1 C14 H14A 106.7 . . ?
P1 C14 H14B 106.7 . . ?
P2 C14 H14A 106.7 . . ?
P2 C14 H14B 106.7 . . ?
H14A C14 H14B 106.6 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(5) . . ?
C28 C29 H29 119.7 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.9 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C17 C16 C15 121.2(6) . . ?
C17 C16 C18 122.4(6) . . ?
C18 C16 C15 116.3(5) . . ?
C24 C19 P2 120.6(4) . . ?
C24 C19 C20 120.2(4) . . ?
C20 C19 P2 119.2(4) . . ?
C26 C27 C28 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C7 C12 H12 120.3 . . ?
C7 C12 C11 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C1 C6 H6 120.3 . . ?
C1 C6 C5 119.4(5) . . ?
C5 C6 H6 120.3 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
P2 C15 H15A 108.2 . . ?
P2 C15 H15B 108.2 . . ?
C16 C15 P2 116.5(4) . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.8 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C19 C24 H24 120.3 . . ?
C19 C24 C23 119.4(5) . . ?
C23 C24 H24 120.3 . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.6 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(5) . . ?
C21 C20 H20 120.1 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.2(5) . . ?
C21 C22 H22 119.4 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(5) . . ?
C22 C21 H21 120.3 . . ?
C16 C17 H17A 115(3) . . ?
C16 C17 H17B 117(5) . . ?
H17A C17 H17B 128(6) . . ?
F5 C32 S2 111.4(4) . . ?
F5 C32 F6 106.8(5) . . ?
F6 C32 S2 111.7(4) . . ?
F4 C32 S2 111.5(4) . . ?
F4 C32 F5 107.1(5) . . ?
F4 C32 F6 108.1(5) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F2 C31 S1 111.9(5) . . ?
F2 C31 F3 107.3(7) . . ?
F3 C31 S1 109.7(5) . . ?
F1 C31 S1 113.1(7) . . ?
F1 C31 F2 106.9(6) . . ?
F1 C31 F3 107.8(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 175.0(4) . . . . ?
P1 C1 C6 C5 -175.2(4) . . . . ?
P1 C7 C8 C9 -179.0(4) . . . . ?
P1 C7 C12 C11 178.9(4) . . . . ?
P2 C25 C26 C27 176.6(4) . . . . ?
P2 C19 C24 C23 -179.9(4) . . . . ?
P2 C19 C20 C21 179.7(5) . . . . ?
O4 S2 C32 F5 62.5(5) . . . . ?
O4 S2 C32 F6 -56.9(4) . . . . ?
O4 S2 C32 F4 -177.9(4) . . . . ?
O5 S2 C32 F5 -178.6(4) . . . . ?
O5 S2 C32 F6 62.1(4) . . . . ?
O5 S2 C32 F4 -59.0(5) . . . . ?
O6 S2 C32 F5 -57.4(5) . . . . ?
O6 S2 C32 F6 -176.7(4) . . . . ?
O6 S2 C32 F4 62.2(5) . . . . ?
O3 S1 C31 F2 57.8(6) . . . . ?
O3 S1 C31 F3 -61.1(6) . . . . ?
O3 S1 C31 F1 178.6(5) . . . . ?
C13 P1 C1 C2 -90.5(4) . . . . ?
C13 P1 C1 C6 84.6(4) . . . . ?
C13 P1 C7 C8 -169.9(4) . . . . ?
C13 P1 C7 C12 10.7(5) . . . . ?
C13 P1 C14 P2 -58.0(3) . . . . ?
O2 S1 C31 F2 174.5(5) . . . . ?
O2 S1 C31 F3 55.7(7) . . . . ?
O2 S1 C31 F1 -64.7(6) . . . . ?
C1 P1 C7 C8 -49.3(4) . . . . ?
C1 P1 C7 C12 131.3(4) . . . . ?
C1 P1 C14 P2 -176.8(3) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C1 C6 C5 C4 -0.4(8) . . . . ?
C30 C25 C26 C27 -1.0(7) . . . . ?
C30 C29 C28 C27 0.2(8) . . . . ?
C7 P1 C1 C2 148.2(4) . . . . ?
C7 P1 C1 C6 -36.7(4) . . . . ?
C7 P1 C14 P2 65.5(3) . . . . ?
C7 C8 C9 C10 -0.2(8) . . . . ?
C7 C12 C11 C10 0.4(8) . . . . ?
C25 P2 C14 P1 -50.9(3) . . . . ?
C25 P2 C19 C24 -151.6(4) . . . . ?
C25 P2 C19 C20 28.1(5) . . . . ?
C25 P2 C15 C16 -81.4(4) . . . . ?
C25 C30 C29 C28 1.0(8) . . . . ?
C25 C26 C27 C28 2.1(8) . . . . ?
C14 P1 C1 C2 29.4(4) . . . . ?
C14 P1 C1 C6 -155.5(4) . . . . ?
C14 P1 C7 C8 66.5(4) . . . . ?
C14 P1 C7 C12 -113.0(4) . . . . ?
C14 P2 C25 C30 117.7(4) . . . . ?
C14 P2 C25 C26 -59.7(4) . . . . ?
C14 P2 C19 C24 -33.8(5) . . . . ?
C14 P2 C19 C20 145.9(4) . . . . ?
C14 P2 C15 C16 156.9(4) . . . . ?
C29 C30 C25 P2 -178.0(4) . . . . ?
C29 C30 C25 C26 -0.6(7) . . . . ?
C29 C28 C27 C26 -1.7(8) . . . . ?
C2 C1 C6 C5 -0.1(7) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C8 C7 C12 C11 -0.5(7) . . . . ?
C19 P2 C25 C30 -128.0(4) . . . . ?
C19 P2 C25 C26 54.5(4) . . . . ?
C19 P2 C14 P1 -167.3(3) . . . . ?
C19 P2 C15 C16 41.6(4) . . . . ?
C19 C24 C23 C22 0.6(9) . . . . ?
C19 C20 C21 C22 -0.1(10) . . . . ?
C12 C7 C8 C9 0.4(7) . . . . ?
C12 C11 C10 C9 -0.2(9) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C15 P2 C25 C30 -2.5(5) . . . . ?
C15 P2 C25 C26 -179.9(4) . . . . ?
C15 P2 C14 P1 72.3(3) . . . . ?
C15 P2 C19 C24 83.0(5) . . . . ?
C15 P2 C19 C20 -97.3(5) . . . . ?
C11 C10 C9 C8 0.1(8) . . . . ?
C24 C19 C20 C21 -0.6(8) . . . . ?
C24 C23 C22 C21 -1.4(10) . . . . ?
C23 C22 C21 C20 1.1(10) . . . . ?
C20 C19 C24 C23 0.4(8) . . . . ?
O1 S1 C31 F2 -62.9(7) . . . . ?
O1 S1 C31 F3 178.2(6) . . . . ?
O1 S1 C31 F1 57.9(6) . . . . ?
C17 C16 C15 P2 102.2(6) . . . . ?
C18 C16 C15 P2 -82.7(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
