# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_121219a1_a
_database_code_depnum_ccdc_archive 'CCDC 1542793'
_audit_update_record             
;
2017-04-07 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H2 F20 O4 Pt'
_chemical_formula_sum            'C30 H2 F20 O4 Pt'
_chemical_formula_weight         1001.40

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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   3.6433(8)
_cell_length_b                   14.063(3)
_cell_length_c                   14.147(3)
_cell_angle_alpha                101.081(2)
_cell_angle_beta                 90.448(2)
_cell_angle_gamma                94.459(2)
_cell_volume                     709.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120
_cell_measurement_reflns_used    7497
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.88

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1839
_exptl_absorpt_correction_T_max  0.7838
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            7980
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3187
_reflns_number_gt                3186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0175P)²+0.6877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3187
_refine_ls_number_parameters     250
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0163
_refine_ls_wR_factor_ref         0.0393
_refine_ls_wR_factor_gt          0.0393
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.0000 0.0000 0.0000 0.01042(4) Uani 1 2 d SU . .
O1 O 0.8385(4) -0.07537(11) 0.09971(11) 0.0137(3) Uani 1 1 d U . .
O2 O 0.9289(4) 0.12913(11) 0.08063(11) 0.0136(3) Uani 1 1 d U . .
C1 C 0.4166(6) -0.19777(17) 0.20500(16) 0.0143(4) Uani 1 1 d U . .
C2 C 0.3132(6) -0.26404(17) 0.26301(18) 0.0170(5) Uani 1 1 d U . .
C3 C 0.3851(7) -0.24045(18) 0.36135(18) 0.0186(5) Uani 1 1 d U . .
C4 C 0.5631(6) -0.15085(18) 0.40131(17) 0.0171(5) Uani 1 1 d U . .
C5 C 0.6624(6) -0.08531(17) 0.34299(17) 0.0145(4) Uani 1 1 d U . .
C6 C 0.5908(6) -0.10588(16) 0.24338(16) 0.0125(4) Uani 1 1 d U . .
C7 C 0.7055(6) -0.03522(16) 0.18001(16) 0.0122(4) Uani 1 1 d U . .
C8 C 0.6653(6) 0.06380(16) 0.21232(16) 0.0131(4) Uani 1 1 d U . .
H8 H 0.5468 0.0821 0.2719 0.016 Uiso 1 1 calc R . .
C9 C 0.7856(6) 0.13809(16) 0.16397(16) 0.0119(4) Uani 1 1 d U . .
C10 C 0.7597(6) 0.24189(16) 0.21283(16) 0.0128(4) Uani 1 1 d U . .
C11 C 0.6381(6) 0.31060(17) 0.16231(17) 0.0153(4) Uani 1 1 d U . .
C12 C 0.6224(7) 0.40699(17) 0.20646(18) 0.0184(5) Uani 1 1 d U . .
C13 C 0.7297(7) 0.43783(17) 0.30213(19) 0.0203(5) Uani 1 1 d U . .
C14 C 0.8576(7) 0.37218(18) 0.35347(17) 0.0191(5) Uani 1 1 d U . .
C15 C 0.8683(6) 0.27596(17) 0.30908(17) 0.0156(4) Uani 1 1 d U . .
F1 F 0.3356(4) -0.22401(10) 0.11143(10) 0.0204(3) Uani 1 1 d U . .
F2 F 0.1370(4) -0.34981(10) 0.22421(11) 0.0250(3) Uani 1 1 d U . .
F3 F 0.2823(5) -0.30335(11) 0.41755(11) 0.0283(3) Uani 1 1 d U . .
F4 F 0.6426(4) -0.12919(12) 0.49588(10) 0.0267(3) Uani 1 1 d U . .
F5 F 0.8469(4) -0.00118(10) 0.38510(10) 0.0204(3) Uani 1 1 d U . .
F6 F 0.5240(4) 0.28461(10) 0.07096(10) 0.0216(3) Uani 1 1 d U . .
F7 F 0.4966(5) 0.47061(11) 0.15718(12) 0.0285(3) Uani 1 1 d U . .
F8 F 0.7105(5) 0.53052(11) 0.34517(12) 0.0310(4) Uani 1 1 d U . .
F9 F 0.9778(5) 0.40251(11) 0.44469(11) 0.0301(4) Uani 1 1 d U . .
F10 F 1.0036(4) 0.21532(10) 0.36135(10) 0.0225(3) Uani 1 1 d U . .


_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 O2 1.9868(16) 2_755 ?
Pt1 O2 1.9868(16) . ?
Pt1 O1 1.9875(16) . ?
Pt1 O1 1.9875(16) 2_755 ?
O1 C7 1.284(3) . ?
O2 C9 1.281(3) . ?
C1 F1 1.329(3) . ?
C1 C2 1.389(3) . ?
C1 C6 1.402(3) . ?
C2 F2 1.337(3) . ?
C2 C3 1.385(3) . ?
C3 F3 1.334(3) . ?
C3 C4 1.386(3) . ?
C4 F4 1.338(3) . ?
C4 C5 1.381(3) . ?
C5 F5 1.344(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.500(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.501(3) . ?
C10 C15 1.397(3) . ?
C10 C11 1.403(3) . ?
C11 F6 1.328(3) . ?
C11 C12 1.385(3) . ?
C12 F7 1.340(3) . ?
C12 C13 1.383(4) . ?
C13 F8 1.336(3) . ?
C13 C14 1.384(4) . ?
C14 F9 1.338(3) . ?
C14 C15 1.381(3) . ?
C15 F10 1.349(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pt1 O2 180.0 2_755 . ?
O2 Pt1 O1 84.86(7) 2_755 . ?
O2 Pt1 O1 95.14(7) . . ?
O2 Pt1 O1 95.14(7) 2_755 2_755 ?
O2 Pt1 O1 84.86(7) . 2_755 ?
O1 Pt1 O1 180.0 . 2_755 ?
C7 O1 Pt1 122.31(14) . . ?
C9 O2 Pt1 122.11(14) . . ?
F1 C1 C2 117.2(2) . . ?
F1 C1 C6 121.0(2) . . ?
C2 C1 C6 121.7(2) . . ?
F2 C2 C3 120.0(2) . . ?
F2 C2 C1 120.0(2) . . ?
C3 C2 C1 120.0(2) . . ?
F3 C3 C2 120.3(2) . . ?
F3 C3 C4 120.0(2) . . ?
C2 C3 C4 119.7(2) . . ?
F4 C4 C5 120.5(2) . . ?
F4 C4 C3 119.7(2) . . ?
C5 C4 C3 119.8(2) . . ?
F5 C5 C4 117.1(2) . . ?
F5 C5 C6 120.5(2) . . ?
C4 C5 C6 122.3(2) . . ?
C5 C6 C1 116.5(2) . . ?
C5 C6 C7 122.2(2) . . ?
C1 C6 C7 121.3(2) . . ?
O1 C7 C8 127.1(2) . . ?
O1 C7 C6 113.49(19) . . ?
C8 C7 C6 119.4(2) . . ?
C7 C8 C9 125.3(2) . . ?
O2 C9 C8 127.5(2) . . ?
O2 C9 C10 113.43(19) . . ?
C8 C9 C10 119.0(2) . . ?
C15 C10 C11 116.6(2) . . ?
C15 C10 C9 122.1(2) . . ?
C11 C10 C9 121.2(2) . . ?
F6 C11 C12 117.7(2) . . ?
F6 C11 C10 120.9(2) . . ?
C12 C11 C10 121.4(2) . . ?
F7 C12 C13 119.6(2) . . ?
F7 C12 C11 120.1(2) . . ?
C13 C12 C11 120.3(2) . . ?
F8 C13 C12 120.4(2) . . ?
F8 C13 C14 119.9(2) . . ?
C12 C13 C14 119.7(2) . . ?
F9 C14 C15 120.5(2) . . ?
F9 C14 C13 120.0(2) . . ?
C15 C14 C13 119.5(2) . . ?
F10 C15 C14 117.3(2) . . ?
F10 C15 C10 120.2(2) . . ?
C14 C15 C10 122.4(2) . . ?

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
O2 Pt1 O1 C7 -173.76(17) 2_755 . . . ?
O2 Pt1 O1 C7 6.24(17) . . . . ?
O1 Pt1 O1 C7 -24(14) 2_755 . . . ?
O2 Pt1 O2 C9 -12(15) 2_755 . . . ?
O1 Pt1 O2 C9 -5.58(17) . . . . ?
O1 Pt1 O2 C9 174.42(17) 2_755 . . . ?
F1 C1 C2 F2 -0.5(3) . . . . ?
C6 C1 C2 F2 177.9(2) . . . . ?
F1 C1 C2 C3 -179.1(2) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
F2 C2 C3 F3 0.6(3) . . . . ?
C1 C2 C3 F3 179.2(2) . . . . ?
F2 C2 C3 C4 -179.1(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
F3 C3 C4 F4 2.3(3) . . . . ?
C2 C3 C4 F4 -178.0(2) . . . . ?
F3 C3 C4 C5 -178.8(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
F4 C4 C5 F5 1.4(3) . . . . ?
C3 C4 C5 F5 -177.5(2) . . . . ?
F4 C4 C5 C6 178.7(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
F5 C5 C6 C1 176.2(2) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
F5 C5 C6 C7 -1.6(3) . . . . ?
C4 C5 C6 C7 -178.8(2) . . . . ?
F1 C1 C6 C5 179.7(2) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
F1 C1 C6 C7 -2.4(3) . . . . ?
C2 C1 C6 C7 179.3(2) . . . . ?
Pt1 O1 C7 C8 -2.7(3) . . . . ?
Pt1 O1 C7 C6 178.25(13) . . . . ?
C5 C6 C7 O1 138.3(2) . . . . ?
C1 C6 C7 O1 -39.5(3) . . . . ?
C5 C6 C7 C8 -40.9(3) . . . . ?
C1 C6 C7 C8 141.4(2) . . . . ?
O1 C7 C8 C9 -4.0(4) . . . . ?
C6 C7 C8 C9 175.0(2) . . . . ?
Pt1 O2 C9 C8 1.3(3) . . . . ?
Pt1 O2 C9 C10 179.61(13) . . . . ?
C7 C8 C9 O2 4.8(4) . . . . ?
C7 C8 C9 C10 -173.4(2) . . . . ?
O2 C9 C10 C15 -133.5(2) . . . . ?
C8 C9 C10 C15 45.0(3) . . . . ?
O2 C9 C10 C11 43.9(3) . . . . ?
C8 C9 C10 C11 -137.6(2) . . . . ?
C15 C10 C11 F6 -178.9(2) . . . . ?
C9 C10 C11 F6 3.5(3) . . . . ?
C15 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C11 C12 -178.4(2) . . . . ?
F6 C11 C12 F7 -0.2(3) . . . . ?
C10 C11 C12 F7 -178.4(2) . . . . ?
F6 C11 C12 C13 178.5(2) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
F7 C12 C13 F8 -0.4(4) . . . . ?
C11 C12 C13 F8 -179.2(2) . . . . ?
F7 C12 C13 C14 179.6(2) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
F8 C13 C14 F9 -3.1(4) . . . . ?
C12 C13 C14 F9 176.9(2) . . . . ?
F8 C13 C14 C15 178.5(2) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
F9 C14 C15 F10 0.0(3) . . . . ?
C13 C14 C15 F10 178.4(2) . . . . ?
F9 C14 C15 C10 -177.4(2) . . . . ?
C13 C14 C15 C10 1.1(4) . . . . ?
C11 C10 C15 F10 -177.1(2) . . . . ?
C9 C10 C15 F10 0.4(3) . . . . ?
C11 C10 C15 C14 0.1(3) . . . . ?
C9 C10 C15 C14 177.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.097
