# 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 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2183850'
loop_
_audit_author_name
_audit_author_address
'Dr. Joydev Dinda'
;Utkal University, Bhubaneswar, India
India
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H38 Au F18 N10 P3'
_chemical_formula_weight         1242.64

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5186(13)
_cell_length_b                   11.1996(14)
_cell_length_c                   11.4763(14)
_cell_angle_alpha                67.964(4)
_cell_angle_beta                 89.955(4)
_cell_angle_gamma                69.998(4)
_cell_volume                     1164.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    23197
_cell_measurement_theta_min      2.628
_cell_measurement_theta_max      25.460

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             610
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.373
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23197
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4295
_reflns_number_gt                4294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4295
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_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
Au1 Au 0.000000 0.000000 0.000000 0.03784(9) Uani 1 2 d S . P . .
P1 P 0.32949(14) 0.72715(15) 0.71378(13) 0.0636(3) Uani 1 1 d . . . . .
P2 P 0.000000 0.500000 0.500000 0.0680(5) Uani 1 2 d S . P . .
F1 F 0.3225(10) 0.8771(6) 0.6824(7) 0.191(3) Uani 1 1 d . . . . .
F2 F 0.2454(7) 0.7445(7) 0.8213(5) 0.152(2) Uani 1 1 d . . . . .
F3 F 0.4607(7) 0.6743(10) 0.8008(10) 0.239(5) Uani 1 1 d . . . . .
F4 F 0.4091(8) 0.7116(10) 0.6039(7) 0.188(3) Uani 1 1 d . . . . .
F5 F 0.1996(7) 0.7910(11) 0.6184(8) 0.220(5) Uani 1 1 d . . . . .
F6 F 0.3377(9) 0.5823(7) 0.7415(8) 0.185(3) Uani 1 1 d . . . . .
F7 F -0.0887(5) 0.5350(6) 0.6028(4) 0.1130(14) Uani 1 1 d . . . . .
F8 F -0.1291(5) 0.4968(5) 0.4331(4) 0.1101(14) Uani 1 1 d . . . . .
F9 F 0.0442(5) 0.3402(4) 0.5876(5) 0.1129(14) Uani 1 1 d . . . . .
C1 C -0.1356(6) -0.1356(6) -0.3821(5) 0.0683(13) Uani 1 1 d . . . . .
H1A H -0.159009 -0.210189 -0.385086 0.103 Uiso 1 1 calc R U . . .
H1B H -0.053968 -0.135620 -0.419678 0.103 Uiso 1 1 calc R U . . .
H1C H -0.209107 -0.049067 -0.428448 0.103 Uiso 1 1 calc R U . . .
C2 C -0.1712(5) -0.3644(5) -0.1126(5) 0.0582(11) Uani 1 1 d . . . . .
H2 H -0.194113 -0.386391 -0.178151 0.070 Uiso 1 1 calc R U . . .
C3 C -0.1798(5) -0.4378(5) 0.0068(5) 0.0629(11) Uani 1 1 d . . . . .
H3 H -0.210009 -0.510888 0.024385 0.075 Uiso 1 1 calc R U . . .
C4 C -0.1436(5) -0.4064(5) 0.1079(5) 0.0572(10) Uani 1 1 d . . . . .
H4 H -0.150052 -0.459925 0.190593 0.069 Uiso 1 1 calc R U . . .
C5 C -0.1003(4) -0.3015(4) 0.0875(4) 0.0471(8) Uani 1 1 d . . . . .
H5 H -0.076828 -0.282099 0.154609 0.056 Uiso 1 1 calc R U . . .
N1 N -0.0913(3) -0.2223(3) -0.0375(3) 0.0404(6) Uani 1 1 d . . . . .
C6 C -0.1262(4) -0.2511(4) -0.1390(4) 0.0455(8) Uani 1 1 d . . . . .
N2 N -0.0685(3) -0.0701(3) -0.2093(3) 0.0416(6) Uani 1 1 d . . . . .
C8 C -0.0466(5) 0.0569(4) -0.2900(4) 0.0497(9) Uani 1 1 d . . . . .
H8A H -0.065866 0.074513 -0.378808 0.060 Uiso 1 1 calc R U . . .
H8B H 0.048086 0.045160 -0.272324 0.060 Uiso 1 1 calc R U . . .
C9 C -0.1392(4) 0.1781(4) -0.2642(4) 0.0450(8) Uani 1 1 d . . . . .
C10 C -0.2315(5) 0.2944(5) -0.3594(4) 0.0600(11) Uani 1 1 d . . . . .
H10 H -0.235603 0.300847 -0.442626 0.072 Uiso 1 1 calc R U . . .
C11 C -0.3169(6) 0.4001(5) -0.3314(5) 0.0705(13) Uani 1 1 d . . . . .
H11 H -0.379344 0.478768 -0.395274 0.085 Uiso 1 1 calc R U . . .
C12 C -0.3098(5) 0.3893(5) -0.2078(5) 0.0659(12) Uani 1 1 d . . . . .
H12 H -0.368154 0.459932 -0.187324 0.079 Uiso 1 1 calc R U . . .
C13 C -0.2168(4) 0.2744(4) -0.1159(4) 0.0516(9) Uani 1 1 d . . . . .
H13 H -0.211716 0.266696 -0.032349 0.062 Uiso 1 1 calc R U . . .
N3 N -0.1322(3) 0.1718(3) -0.1446(3) 0.0408(6) Uani 1 1 d . . . . .
C15 C 0.4944(6) 0.1757(8) 0.0153(8) 0.096(2) Uani 1 1 d . . . . .
H15A H 0.496977 0.264481 0.002734 0.144 Uiso 1 1 calc R U . . .
H15B H 0.431922 0.155060 0.073748 0.144 Uiso 1 1 calc R U . . .
H15C H 0.464486 0.177373 -0.064512 0.144 Uiso 1 1 calc R U . . .
C16 C 0.6303(6) 0.0699(6) 0.0667(6) 0.0731(14) Uani 1 1 d . . . . .
C17 C 0.3881(11) 0.1760(15) 0.5996(12) 0.188(7) Uani 1 1 d . . . . .
H17A H 0.360710 0.274958 0.559532 0.282 Uiso 1 1 calc R U . . .
H17B H 0.316110 0.152884 0.642544 0.282 Uiso 1 1 calc R U . . .
H17C H 0.406321 0.137994 0.536293 0.282 Uiso 1 1 calc R U . . .
C18 C 0.5109(8) 0.1189(9) 0.6909(9) 0.101(2) Uani 1 1 d . . . . .
C14 C -0.0547(4) -0.1127(4) -0.0812(3) 0.0401(7) Uani 1 1 d . . . . .
C7 C -0.1116(4) -0.1542(4) -0.2473(4) 0.0468(8) Uani 1 1 d . . . . .
N4 N 0.7362(5) -0.0107(6) 0.1049(6) 0.0843(14) Uani 1 1 d . . . . .
N5 N 0.6036(7) 0.0771(9) 0.7614(8) 0.121(2) 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
Au1 N3 2.041(3) . ?
Au1 N3 2.041(3) 2 ?
Au1 C14 2.043(4) 2 ?
Au1 C14 2.044(4) . ?
P1 F3 1.500(6) . ?
P1 F6 1.503(5) . ?
P1 F5 1.523(6) . ?
P1 F4 1.545(5) . ?
P1 F2 1.550(5) . ?
P1 F1 1.555(6) . ?
P2 F8 1.578(4) . ?
P2 F8 1.578(4) 2_566 ?
P2 F9 1.584(4) 2_566 ?
P2 F9 1.584(4) . ?
P2 F7 1.584(4) . ?
P2 F7 1.585(4) 2_566 ?
C1 C7 1.492(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.330(7) . ?
C2 C6 1.431(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.342(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.398(5) . ?
C5 H5 0.9300 . ?
N1 C14 1.329(5) . ?
N1 C6 1.400(5) . ?
C6 C7 1.359(6) . ?
N2 C14 1.355(5) . ?
N2 C7 1.373(5) . ?
N2 C8 1.473(5) . ?
C8 C9 1.509(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.348(5) . ?
C9 C10 1.379(6) . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(7) . ?
C12 H12 0.9300 . ?
C13 N3 1.343(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.454(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N4 1.124(8) . ?
C17 C18 1.452(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N5 1.109(10) . ?

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
N3 Au1 N3 180.0 . 2 ?
N3 Au1 C14 93.48(14) . 2 ?
N3 Au1 C14 86.52(14) 2 2 ?
N3 Au1 C14 86.52(14) . . ?
N3 Au1 C14 93.48(14) 2 . ?
C14 Au1 C14 180.0 2 . ?
F3 P1 F6 91.6(5) . . ?
F3 P1 F5 175.2(7) . . ?
F6 P1 F5 92.4(5) . . ?
F3 P1 F4 90.9(5) . . ?
F6 P1 F4 84.3(4) . . ?
F5 P1 F4 86.8(4) . . ?
F3 P1 F2 90.8(5) . . ?
F6 P1 F2 95.6(4) . . ?
F5 P1 F2 91.4(4) . . ?
F4 P1 F2 178.2(4) . . ?
F3 P1 F1 88.5(5) . . ?
F6 P1 F1 178.7(5) . . ?
F5 P1 F1 87.4(5) . . ?
F4 P1 F1 94.4(5) . . ?
F2 P1 F1 85.6(4) . . ?
F8 P2 F8 180.0 . 2_566 ?
F8 P2 F9 89.7(3) . 2_566 ?
F8 P2 F9 90.3(3) 2_566 2_566 ?
F8 P2 F9 90.3(3) . . ?
F8 P2 F9 89.7(3) 2_566 . ?
F9 P2 F9 180.0 2_566 . ?
F8 P2 F7 88.9(3) . . ?
F8 P2 F7 91.1(3) 2_566 . ?
F9 P2 F7 90.9(3) 2_566 . ?
F9 P2 F7 89.1(3) . . ?
F8 P2 F7 91.1(3) . 2_566 ?
F8 P2 F7 88.9(3) 2_566 2_566 ?
F9 P2 F7 89.1(3) 2_566 2_566 ?
F9 P2 F7 90.9(3) . 2_566 ?
F7 P2 F7 180.0 . 2_566 ?
C7 C1 H1A 109.5 . . ?
C7 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C7 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C6 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C6 C2 H2 120.4 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 N1 118.2(4) . . ?
C4 C5 H5 120.9 . . ?
N1 C5 H5 120.9 . . ?
C14 N1 C5 129.2(3) . . ?
C14 N1 C6 109.6(3) . . ?
C5 N1 C6 121.2(3) . . ?
C7 C6 N1 107.3(3) . . ?
C7 C6 C2 134.1(4) . . ?
N1 C6 C2 118.6(4) . . ?
C14 N2 C7 111.1(3) . . ?
C14 N2 C8 120.9(3) . . ?
C7 N2 C8 127.9(3) . . ?
N2 C8 C9 109.8(3) . . ?
N2 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 C10 119.3(4) . . ?
N3 C9 C8 119.0(3) . . ?
C10 C9 C8 121.7(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N3 C13 C12 120.7(4) . . ?
N3 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 N3 C9 121.1(3) . . ?
C13 N3 Au1 118.2(3) . . ?
C9 N3 Au1 120.6(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C15 178.9(8) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 178.7(13) . . ?
N1 C14 N2 106.2(3) . . ?
N1 C14 Au1 134.5(3) . . ?
N2 C14 Au1 119.2(3) . . ?
C6 C7 N2 105.7(3) . . ?
C6 C7 C1 129.9(4) . . ?
N2 C7 C1 124.3(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
C6 C2 C3 C4 -0.7(8) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
C4 C5 N1 C14 178.2(4) . . . . ?
C4 C5 N1 C6 -0.1(6) . . . . ?
C14 N1 C6 C7 -0.8(4) . . . . ?
C5 N1 C6 C7 177.8(3) . . . . ?
C14 N1 C6 C2 -178.9(4) . . . . ?
C5 N1 C6 C2 -0.2(6) . . . . ?
C3 C2 C6 C7 -176.8(5) . . . . ?
C3 C2 C6 N1 0.7(7) . . . . ?
C14 N2 C8 C9 -56.1(5) . . . . ?
C7 N2 C8 C9 119.6(4) . . . . ?
N2 C8 C9 N3 56.9(5) . . . . ?
N2 C8 C9 C10 -122.5(4) . . . . ?
N3 C9 C10 C11 -1.6(6) . . . . ?
C8 C9 C10 C11 177.8(4) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C11 C12 C13 N3 0.0(7) . . . . ?
C12 C13 N3 C9 -1.7(6) . . . . ?
C12 C13 N3 Au1 -177.9(3) . . . . ?
C10 C9 N3 C13 2.5(6) . . . . ?
C8 C9 N3 C13 -176.9(3) . . . . ?
C10 C9 N3 Au1 178.7(3) . . . . ?
C8 C9 N3 Au1 -0.8(4) . . . . ?
C5 N1 C14 N2 -177.3(4) . . . . ?
C6 N1 C14 N2 1.1(4) . . . . ?
C5 N1 C14 Au1 -2.1(6) . . . . ?
C6 N1 C14 Au1 176.4(3) . . . . ?
C7 N2 C14 N1 -1.1(4) . . . . ?
C8 N2 C14 N1 175.2(3) . . . . ?
C7 N2 C14 Au1 -177.2(3) . . . . ?
C8 N2 C14 Au1 -0.9(5) . . . . ?
N1 C6 C7 N2 0.1(4) . . . . ?
C2 C6 C7 N2 177.8(5) . . . . ?
N1 C6 C7 C1 -179.7(5) . . . . ?
C2 C6 C7 C1 -2.1(8) . . . . ?
C14 N2 C7 C6 0.6(4) . . . . ?
C8 N2 C7 C6 -175.4(4) . . . . ?
C14 N2 C7 C1 -179.5(4) . . . . ?
C8 N2 C7 C1 4.5(7) . . . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2183851'
loop_
_audit_author_name
_audit_author_address
'Dr. Joydev Dinda'
;Utkal University, Bhubaneswar, India
India
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H29 F12 N7 P2 Pt'
_chemical_formula_weight         972.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.3168(16)
_cell_length_b                   20.207(2)
_cell_length_c                   12.3606(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.347(4)
_cell_angle_gamma                90
_cell_volume                     3479.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42953
_cell_measurement_theta_min      7.304
_cell_measurement_theta_max      76.747

_exptl_crystal_description       block
_exptl_crystal_colour            colourles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    9.320
_shelx_estimated_absorpt_T_min   0.154
_shelx_estimated_absorpt_T_max   0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_T_max  0.141
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42953
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         7.304
_diffrn_reflns_theta_max         76.747
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             3355
_reflns_number_gt                3187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+14.3473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3355
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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_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 0.250000 0.250000 0.000000 0.02312(12) Uani 1 2 d S . P . .
P1 P 0.87069(7) 0.38392(5) 0.89235(8) 0.0300(2) Uani 1 1 d . . . . .
F1 F 0.8049(2) 0.33928(17) 0.9507(3) 0.0611(9) Uani 1 1 d . . . . .
F2 F 0.7827(2) 0.43364(16) 0.8483(3) 0.0555(8) Uani 1 1 d . . . . .
F3 F 0.8400(2) 0.34002(16) 0.7835(2) 0.0595(8) Uani 1 1 d . . . . .
F4 F 0.95917(19) 0.33643(13) 0.9394(3) 0.0503(7) Uani 1 1 d . . . . .
F5 F 0.9009(3) 0.42894(15) 1.0016(2) 0.0586(8) Uani 1 1 d . . . . .
F6 F 0.9356(2) 0.42863(14) 0.8340(3) 0.0484(7) Uani 1 1 d . . . . .
N1 N 0.0971(2) 0.15361(15) 0.0558(3) 0.0262(7) Uani 1 1 d . . . . .
N2 N 0.2320(2) 0.10880(15) 0.0539(3) 0.0256(7) Uani 1 1 d . . . . .
N3 N 0.3046(2) 0.19069(15) -0.1031(3) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.000000 0.0936(5) 0.750000 0.194(10) Uani 1 2 d S T P . .
C1 C 0.2146(3) -0.0099(2) 0.1129(4) 0.0357(9) Uani 1 1 d . . . . .
H1A H 0.163161 -0.037010 0.130254 0.054 Uiso 1 1 calc R U . . .
H1B H 0.268560 -0.007871 0.178038 0.054 Uiso 1 1 calc R U . . .
H1C H 0.236027 -0.029627 0.050371 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0042(3) 0.0624(2) 0.1079(4) 0.0341(9) Uani 1 1 d . . . . .
H2 H -0.001044 0.017605 0.128870 0.041 Uiso 1 1 calc R U . . .
C3 C -0.0704(3) 0.1041(2) 0.1008(4) 0.0390(10) Uani 1 1 d . . . . .
H3 H -0.128077 0.088711 0.117652 0.047 Uiso 1 1 calc R U . . .
C4 C -0.0632(3) 0.1715(2) 0.0679(4) 0.0368(9) Uani 1 1 d . . . . .
H4 H -0.116992 0.199996 0.061405 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0180(3) 0.1954(2) 0.0459(3) 0.0314(8) Uani 1 1 d . . . . .
H5 H 0.021534 0.240192 0.023927 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0908(3) 0.08588(19) 0.0841(3) 0.0280(8) Uani 1 1 d . . . . .
C7 C 0.1779(3) 0.05823(19) 0.0825(3) 0.0278(8) Uani 1 1 d . . . . .
C8 C 0.3313(3) 0.10445(19) 0.0405(3) 0.0289(8) Uani 1 1 d . . . . .
H8A H 0.353285 0.057892 0.049687 0.035 Uiso 1 1 calc R U . . .
H8B H 0.373861 0.131205 0.098851 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3381(3) 0.12899(19) -0.0718(3) 0.0268(8) Uani 1 1 d . . . . .
C10 C 0.3778(3) 0.0903(2) -0.1423(4) 0.0329(9) Uani 1 1 d . . . . .
H10 H 0.402825 0.047823 -0.118807 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3810(3) 0.1133(2) -0.2461(4) 0.0356(9) Uani 1 1 d . . . . .
H11 H 0.408552 0.087197 -0.294662 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3429(3) 0.1755(2) -0.2786(4) 0.0355(9) Uani 1 1 d . . . . .
H12 H 0.342708 0.191987 -0.350693 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3061(3) 0.2125(2) -0.2066(3) 0.0322(9) Uani 1 1 d . . . . .
H13 H 0.280655 0.255047 -0.229386 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1850(3) 0.16756(19) 0.0382(3) 0.0250(7) Uani 1 1 d . . . . .
C15 C 0.000000 0.2190(4) 0.750000 0.069(3) Uani 1 2 d S T P . .
H15A H -0.007185 0.235211 0.822389 0.103 Uiso 0.5 1 calc R U P . .
H15B H -0.053511 0.235211 0.691525 0.103 Uiso 0.5 1 calc R U P . .
H15C H 0.060696 0.235211 0.736086 0.103 Uiso 0.5 1 calc R U P . .
C16 C 0.000000 0.1490(4) 0.750000 0.086(4) Uani 1 2 d S T P . .


_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 C14 2.017(4) 7 ?
Pt1 C14 2.017(4) . ?
Pt1 N3 2.033(3) . ?
Pt1 N3 2.033(3) 7 ?
P1 F6 1.584(3) . ?
P1 F3 1.586(3) . ?
P1 F4 1.589(3) . ?
P1 F1 1.592(3) . ?
P1 F5 1.603(3) . ?
P1 F2 1.605(3) . ?
N1 C14 1.355(5) . ?
N1 C5 1.395(5) . ?
N1 C6 1.421(5) . ?
N2 C14 1.357(5) . ?
N2 C7 1.377(5) . ?
N2 C8 1.471(5) . ?
N3 C13 1.358(6) . ?
N3 C9 1.359(5) . ?
N4 C16 1.120(13) . ?
C1 C7 1.490(5) . ?
C2 C3 1.347(6) . ?
C2 C6 1.420(6) . ?
C3 C4 1.433(7) . ?
C4 C5 1.342(6) . ?
C6 C7 1.371(6) . ?
C8 C9 1.499(6) . ?
C9 C10 1.385(6) . ?
C10 C11 1.375(7) . ?
C11 C12 1.393(7) . ?
C12 C13 1.359(6) . ?
C15 C16 1.416(12) . ?

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
C14 Pt1 C14 180.0 7 . ?
C14 Pt1 N3 94.30(14) 7 . ?
C14 Pt1 N3 85.70(14) . . ?
C14 Pt1 N3 85.71(14) 7 7 ?
C14 Pt1 N3 94.30(14) . 7 ?
N3 Pt1 N3 180.0 . 7 ?
F6 P1 F3 90.58(17) . . ?
F6 P1 F4 90.50(17) . . ?
F3 P1 F4 90.80(18) . . ?
F6 P1 F1 179.68(18) . . ?
F3 P1 F1 89.42(19) . . ?
F4 P1 F1 89.82(17) . . ?
F6 P1 F5 89.28(18) . . ?
F3 P1 F5 179.3(2) . . ?
F4 P1 F5 89.85(17) . . ?
F1 P1 F5 90.7(2) . . ?
F6 P1 F2 89.19(16) . . ?
F3 P1 F2 91.16(19) . . ?
F4 P1 F2 178.02(19) . . ?
F1 P1 F2 90.49(16) . . ?
F5 P1 F2 88.19(18) . . ?
C14 N1 C5 128.7(3) . . ?
C14 N1 C6 110.7(3) . . ?
C5 N1 C6 120.6(3) . . ?
C14 N2 C7 113.3(3) . . ?
C14 N2 C8 119.8(3) . . ?
C7 N2 C8 126.9(3) . . ?
C13 N3 C9 119.0(3) . . ?
C13 N3 Pt1 119.4(3) . . ?
C9 N3 Pt1 121.6(3) . . ?
C3 C2 C6 119.6(4) . . ?
C2 C3 C4 120.4(4) . . ?
C5 C4 C3 121.4(4) . . ?
C4 C5 N1 119.2(4) . . ?
C7 C6 C2 135.0(4) . . ?
C7 C6 N1 106.2(3) . . ?
C2 C6 N1 118.7(4) . . ?
C6 C7 N2 105.6(3) . . ?
C6 C7 C1 129.9(4) . . ?
N2 C7 C1 124.4(4) . . ?
N2 C8 C9 110.8(3) . . ?
N3 C9 C10 120.5(4) . . ?
N3 C9 C8 118.2(3) . . ?
C10 C9 C8 121.3(4) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C11 C12 118.6(4) . . ?
C13 C12 C11 119.6(4) . . ?
N3 C13 C12 122.1(4) . . ?
N1 C14 N2 104.1(3) . . ?
N1 C14 Pt1 134.9(3) . . ?
N2 C14 Pt1 121.0(3) . . ?
N4 C16 C15 180.0 . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -1.881
_refine_diff_density_rms         0.157

