# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_complex
_database_code_depnum_ccdc_archive 'CCDC 1516112'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_audit_creation_date             2017-11-15
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2017.10.03 svn.r3461 for OlexSys, GUI svn.r5356)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H36 F6 N2 O4 P2 Pt2, hexane'
_chemical_formula_sum            'C56 H50 F6 N2 O4 P2 Pt2'
_chemical_formula_weight         1381.13
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   9.3123(19)
_cell_length_b                   10.147(2)
_cell_length_c                   16.201(3)
_cell_angle_alpha                83.79(3)
_cell_angle_beta                 76.06(3)
_cell_angle_gamma                67.55(3)
_cell_volume                     1373.0(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1.29
_shelx_estimated_absorpt_T_max   0.624
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    5.207
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.2202
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.065
0 0 -1 0.042
3 -4 3 0.136
-4 5 -2 0.13
0 3 -4 0.067
-3 1 -6 0.119
-2 -2 -1 0.194
-5 -2 -6 0.177
4 4 1 0.16
3 0 5 0.153
0 -5 6 0.097

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9620
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.709
_diffrn_reflns_theta_max         24.709
_diffrn_reflns_theta_min         2.424
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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                3615
_reflns_number_total             4622
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00052(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      0.829
_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)+(0.0319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0696
_refine_special_details          
'1/2 a molecule of hexane was masked using smtbx.mask.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C18(H18), C17(H17), C16(H16), C4(H4), C24(H24), C25(H25),
 C22(H22)
;
_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
Pt1 Pt 0.46702(3) 0.40904(3) 0.16833(2) 0.04053(10) Uani 1 1 d . U . . .
P1 P 0.28543(19) 0.47329(18) 0.28942(10) 0.0428(4) Uani 1 1 d . U . . .
F1 F 0.7854(9) 0.0384(9) 0.3347(5) 0.170(3) Uani 1 1 d . U . . .
F2 F 0.7402(10) -0.1126(7) 0.2848(7) 0.196(4) Uani 1 1 d . U . . .
F3 F 0.8844(7) -0.0140(7) 0.2097(4) 0.148(3) Uani 1 1 d . U . . .
O1 O 0.6306(5) 0.2388(5) 0.2214(3) 0.0509(11) Uani 1 1 d . U . . .
O2 O 0.4968(7) 0.0932(6) 0.2409(5) 0.105(2) Uani 1 1 d . U . . .
N1 N 0.6321(6) 0.3589(6) 0.0519(3) 0.0452(13) Uani 1 1 d . U . . .
C1 C 0.2443(7) 0.6512(7) 0.3235(4) 0.0491(15) Uani 1 1 d . U . . .
C2 C 0.3186(9) 0.7372(8) 0.2735(5) 0.067(2) Uani 1 1 d . U . . .
H2 H 0.386951 0.704950 0.221506 0.080 Uiso 1 1 calc R . . . .
C3 C 0.2907(11) 0.8715(9) 0.3014(7) 0.087(2) Uani 1 1 d . U . . .
H3 H 0.340620 0.928946 0.268223 0.104 Uiso 1 1 calc R . . . .
C5 C 0.1199(11) 0.8330(10) 0.4280(7) 0.090(3) Uani 1 1 d . U . . .
H5 H 0.054675 0.864805 0.480833 0.108 Uiso 1 1 calc R . . . .
C6 C 0.1449(9) 0.7015(8) 0.4015(5) 0.069(2) Uani 1 1 d . U . . .
H6 H 0.095012 0.644935 0.435902 0.083 Uiso 1 1 calc R . . . .
C7 C 0.1002(8) 0.4586(7) 0.2831(4) 0.0505(15) Uani 1 1 d . U . . .
C8 C -0.0476(9) 0.5534(10) 0.3135(6) 0.083(3) Uani 1 1 d . U . . .
H8 H -0.059476 0.632517 0.342453 0.099 Uiso 1 1 calc R . . . .
C9 C -0.1824(10) 0.5352(12) 0.3023(8) 0.111(4) Uani 1 1 d . U . . .
H9 H -0.282746 0.603011 0.322648 0.134 Uiso 1 1 calc R . . . .
C10 C -0.1689(12) 0.4215(13) 0.2627(8) 0.116(4) Uani 1 1 d . U . . .
H10 H -0.259791 0.409552 0.256397 0.139 Uiso 1 1 calc R . . . .
C11 C -0.0237(11) 0.3233(12) 0.2316(7) 0.106(3) Uani 1 1 d . U . . .
H11 H -0.015319 0.243714 0.204301 0.127 Uiso 1 1 calc R . . . .
C12 C 0.1134(10) 0.3406(9) 0.2401(6) 0.078(2) Uani 1 1 d . U . . .
H12 H 0.213154 0.274087 0.217242 0.093 Uiso 1 1 calc R . . . .
C13 C 0.3428(7) 0.3655(7) 0.3821(4) 0.0472(15) Uani 1 1 d . U . . .
C14 C 0.2720(9) 0.2712(8) 0.4229(5) 0.064(2) Uani 1 1 d . U . . .
H14 H 0.190555 0.261022 0.403546 0.077 Uiso 1 1 calc R . . . .
C15 C 0.3238(11) 0.1917(9) 0.4932(5) 0.078(2) Uani 1 1 d . U . . .
H15 H 0.275723 0.128833 0.520444 0.094 Uiso 1 1 calc R . . . .
C18 C 0.4636(9) 0.3753(9) 0.4129(5) 0.072(2) Uani 1 1 d . U . . .
H18 H 0.512715 0.437704 0.386127 0.086 Uiso 1 1 calc R . . . .
C17 C 0.5140(11) 0.2962(11) 0.4815(6) 0.088(3) Uani 1 1 d . U . . .
H17 H 0.596702 0.304924 0.500325 0.106 Uiso 1 1 calc R . . . .
C19 C 0.6100(9) 0.1214(7) 0.2413(5) 0.0598(18) Uani 1 1 d . U . . .
C20 C 0.7557(12) 0.0082(10) 0.2655(7) 0.088(3) Uani 1 1 d . U . . .
C21 C 0.5786(7) 0.4458(6) -0.0128(4) 0.0418(14) Uani 1 1 d . U . . .
C23 C 0.3406(7) 0.5605(7) 0.0979(4) 0.0438(14) Uani 1 1 d . U . . .
C16 C 0.4426(11) 0.2039(10) 0.5227(5) 0.086(3) Uani 1 1 d . U . . .
H16 H 0.475074 0.150814 0.569973 0.103 Uiso 1 1 calc R . . . .
C4 C 0.1901(12) 0.9186(10) 0.3775(8) 0.098(3) Uani 1 1 d . U . . .
H4 H 0.168880 1.009582 0.395293 0.117 Uiso 1 1 calc R . . . .
C24 C 0.1890(8) 0.6697(7) 0.1133(4) 0.0561(17) Uani 1 1 d . U . . .
H24 H 0.126093 0.682928 0.168105 0.067 Uiso 1 1 calc R . . . .
C25 C 0.1324(8) 0.7583(8) 0.0470(4) 0.062(2) Uani 1 1 d . U . . .
H25 H 0.031065 0.828740 0.057919 0.074 Uiso 1 1 calc R . . . .
C22 C 0.7759(8) 0.2567(7) 0.0346(4) 0.0537(17) Uani 1 1 d . U . . .
H22 H 0.814731 0.195002 0.077726 0.064 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2291(18) . ?
Pt1 O1 2.084(4) . ?
Pt1 N1 2.096(5) . ?
Pt1 C23 1.984(6) . ?
P1 C1 1.816(7) . ?
P1 C7 1.815(6) . ?
P1 C13 1.823(7) . ?
F1 C20 1.310(13) . ?
F2 C20 1.285(11) . ?
F3 C20 1.273(10) . ?
O1 C19 1.274(8) . ?
O2 C19 1.195(9) . ?
N1 C21 1.358(7) . ?
N1 C22 1.330(8) . ?
C1 C2 1.391(9) . ?
C1 C6 1.389(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.364(11) . ?
C5 C4 1.368(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.352(10) . ?
C7 C12 1.401(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.329(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(8) . ?
C13 C18 1.375(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.356(12) . ?
C18 H18 0.9300 . ?
C18 C17 1.367(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.376(12) . ?
C19 C20 1.510(11) . ?
C21 C21 1.449(11) 2_665 ?
C21 C23 1.396(8) 2_665 ?
C23 C24 1.407(9) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.394(9) . ?
C25 H25 0.9300 . ?
C25 C22 1.378(9) 2_665 ?
C22 H22 0.9300 . ?

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
O1 Pt1 P1 95.64(13) . . ?
O1 Pt1 N1 87.12(18) . . ?
N1 Pt1 P1 177.10(15) . . ?
C23 Pt1 P1 94.91(18) . . ?
C23 Pt1 O1 169.5(2) . . ?
C23 Pt1 N1 82.3(2) . . ?
C1 P1 Pt1 114.3(2) . . ?
C1 P1 C13 101.5(3) . . ?
C7 P1 Pt1 111.4(2) . . ?
C7 P1 C1 109.2(3) . . ?
C7 P1 C13 105.2(3) . . ?
C13 P1 Pt1 114.5(2) . . ?
C19 O1 Pt1 121.4(5) . . ?
C21 N1 Pt1 112.6(4) . . ?
C22 N1 Pt1 129.2(4) . . ?
C22 N1 C21 118.2(5) . . ?
C2 C1 P1 120.3(5) . . ?
C6 C1 P1 121.0(5) . . ?
C6 C1 C2 118.7(6) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(8) . . ?
C4 C3 H3 120.1 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.5(9) . . ?
C4 C5 H5 119.7 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(7) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 125.8(6) . . ?
C8 C7 C12 117.7(7) . . ?
C12 C7 P1 116.4(5) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(9) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(9) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(9) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(9) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.7(8) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 123.1(6) . . ?
C18 C13 P1 119.1(5) . . ?
C18 C13 C14 117.8(7) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(8) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(7) . . ?
C16 C15 H15 119.2 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.2(7) . . ?
C17 C18 H18 118.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.1(8) . . ?
C16 C17 H17 119.9 . . ?
O1 C19 C20 111.3(7) . . ?
O2 C19 O1 128.7(7) . . ?
O2 C19 C20 120.0(7) . . ?
F1 C20 C19 112.8(8) . . ?
F2 C20 F1 102.6(9) . . ?
F2 C20 C19 113.1(9) . . ?
F3 C20 F1 104.8(10) . . ?
F3 C20 F2 107.6(9) . . ?
F3 C20 C19 114.9(7) . . ?
N1 C21 C21 113.8(6) . 2_665 ?
N1 C21 C23 126.6(5) . 2_665 ?
C23 C21 C21 119.6(7) 2_665 2_665 ?
C21 C23 Pt1 111.6(4) 2_665 . ?
C21 C23 C24 113.3(6) 2_665 . ?
C24 C23 Pt1 135.0(5) . . ?
C15 C16 C17 118.7(8) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.4 . . ?
C22 C25 C24 121.1(6) 2_665 . ?
C22 C25 H25 119.4 2_665 . ?
N1 C22 C25 120.3(6) . 2_665 ?
N1 C22 H22 119.8 . . ?
C25 C22 H22 119.8 2_665 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C12 H12 O2 0.93 2.67 3.496(11) 148.4 . yes
C22 H22 O1 0.93 2.51 3.020(8) 115.1 . yes

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
Pt1 P1 C1 C2 2.6(7) . . . . ?
Pt1 P1 C1 C6 -174.1(5) . . . . ?
Pt1 P1 C7 C8 -138.4(6) . . . . ?
Pt1 P1 C7 C12 39.1(6) . . . . ?
Pt1 P1 C13 C14 -110.0(6) . . . . ?
Pt1 P1 C13 C18 68.9(6) . . . . ?
Pt1 O1 C19 O2 -7.1(11) . . . . ?
Pt1 O1 C19 C20 171.1(5) . . . . ?
Pt1 N1 C21 C21 0.7(8) . . . 2_665 ?
Pt1 N1 C21 C23 -179.5(5) . . . 2_665 ?
Pt1 N1 C22 C25 -179.5(5) . . . 2_665 ?
Pt1 C23 C24 C25 -178.1(6) . . . . ?
P1 C1 C2 C3 -177.8(7) . . . . ?
P1 C1 C6 C5 177.3(7) . . . . ?
P1 C7 C8 C9 177.3(8) . . . . ?
P1 C7 C12 C11 -179.0(8) . . . . ?
P1 C13 C14 C15 179.5(6) . . . . ?
P1 C13 C18 C17 -179.2(7) . . . . ?
O1 C19 C20 F1 65.1(10) . . . . ?
O1 C19 C20 F2 -179.1(9) . . . . ?
O1 C19 C20 F3 -54.9(12) . . . . ?
O2 C19 C20 F1 -116.5(10) . . . . ?
O2 C19 C20 F2 -0.6(14) . . . . ?
O2 C19 C20 F3 123.5(10) . . . . ?
C1 P1 C7 C8 -11.3(8) . . . . ?
C1 P1 C7 C12 166.2(6) . . . . ?
C1 P1 C13 C14 126.4(6) . . . . ?
C1 P1 C13 C18 -54.7(6) . . . . ?
C1 C2 C3 C4 -0.3(14) . . . . ?
C2 C1 C6 C5 0.6(12) . . . . ?
C2 C3 C4 C5 2.0(16) . . . . ?
C6 C1 C2 C3 -1.0(12) . . . . ?
C6 C5 C4 C3 -2.5(16) . . . . ?
C7 P1 C1 C2 -122.8(6) . . . . ?
C7 P1 C1 C6 60.5(7) . . . . ?
C7 P1 C13 C14 12.7(7) . . . . ?
C7 P1 C13 C18 -168.5(6) . . . . ?
C7 C8 C9 C10 1.4(18) . . . . ?
C8 C7 C12 C11 -1.4(13) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 -0.5(19) . . . . ?
C10 C11 C12 C7 1.7(16) . . . . ?
C12 C7 C8 C9 -0.2(13) . . . . ?
C13 P1 C1 C2 126.4(6) . . . . ?
C13 P1 C1 C6 -50.3(7) . . . . ?
C13 P1 C7 C8 97.0(7) . . . . ?
C13 P1 C7 C12 -85.5(6) . . . . ?
C13 C14 C15 C16 -0.2(13) . . . . ?
C13 C18 C17 C16 -0.5(14) . . . . ?
C14 C13 C18 C17 -0.3(12) . . . . ?
C14 C15 C16 C17 -0.6(14) . . . . ?
C18 C13 C14 C15 0.6(11) . . . . ?
C18 C17 C16 C15 1.0(14) . . . . ?
C21 N1 C22 C25 0.8(10) . . . 2_665 ?
C21 C23 C24 C25 0.4(10) 2_665 . . . ?
C23 C24 C25 C22 -1.4(12) . . . 2_665 ?
C4 C5 C6 C1 1.2(15) . . . . ?
C22 N1 C21 C21 -179.5(7) . . . 2_665 ?
C22 N1 C21 C23 0.3(10) . . . 2_665 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.290 0.210 0.000 305.3 47.3 '1/2 hexane'

_olex2_submission_special_instructions 'No special instructions were received'
