# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_7421new
_database_code_depnum_ccdc_archive 'CCDC 1993894'
loop_
_audit_author_name
_audit_author_address
'Thomas Weyhermueller'
;MPI for Chemical Energy Conversion
Germany
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2020-06-03 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         'C10 H8 N4 Ag, F6 P'
_chemical_formula_sum            'C10 H8 Ag F6 N4 P'
_chemical_formula_weight         437.04

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   10.6130(10)
_cell_length_b                   10.2771(10)
_cell_length_c                   12.5111(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1364.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.5166
_cell_measurement_theta_max      36.4432

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0450
0.00 0.00 -1.00 0.0600
0.00 1.00 0.00 0.0450
0.00 -1.00 0.00 0.0550
-1.00 2.00 1.00 0.0650
1.00 0.00 0.00 0.0890
-3.00 1.00 1.00 0.0610
0.00 1.00 -1.00 0.0510
0.00 -1.00 1.00 0.0440

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.664
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.838
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_absorpt_correction_T_min  0.87382
_exptl_absorpt_correction_T_max  0.93170
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_reflns_number            48665
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         36.931
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3376
_reflns_number_gt                3063
_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       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0357P)²+2.0114P] 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         3376
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_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
Ag1 Ag 0.250000 0.500000 0.52944(2) 0.02154(6) Uani 1 2 d S T P . .
N1 N 0.12817(13) 0.67093(14) 0.58084(12) 0.0196(2) Uani 1 1 d . . . . .
C2 C 0.16643(18) 0.78488(18) 0.62114(16) 0.0255(3) Uani 1 1 d . . . . .
H2 H 0.254136 0.798449 0.631431 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0838(2) 0.88431(18) 0.64866(18) 0.0288(4) Uani 1 1 d . . . . .
H3 H 0.114824 0.964636 0.675461 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0449(2) 0.86450(18) 0.63639(17) 0.0274(3) Uani 1 1 d . . . . .
H4 H -0.103433 0.930173 0.656037 0.033 Uiso 1 1 calc R U . . .
C5 C -0.08623(16) 0.74613(17) 0.59461(15) 0.0223(3) Uani 1 1 d . . . . .
H5 H -0.173533 0.728712 0.585844 0.027 Uiso 1 1 calc R U . . .
C6 C 0.00405(14) 0.65435(15) 0.56617(12) 0.0170(2) Uani 1 1 d . . . . .
N7 N 0.04144(13) 0.46267(13) 0.48110(11) 0.0161(2) Uani 1 1 d . . . . .
P10 P 0.04700(6) 0.750000 0.250000 0.01884(11) Uani 1 2 d S T P . .
F11 F 0.15156(15) 0.64973(15) 0.28986(15) 0.0463(4) Uani 1 1 d . . . . .
F12 F 0.0453(2) 0.81804(14) 0.36432(11) 0.0468(4) Uani 1 1 d . . . . .
F13 F -0.06069(13) 0.65075(12) 0.29007(12) 0.0333(3) 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
Ag1 N1 2.2740(14) 2_565 ?
Ag1 N1 2.2740(14) . ?
Ag1 N7 2.3264(14) . ?
Ag1 N7 2.3264(14) 2_565 ?
N1 C2 1.338(2) . ?
N1 C6 1.341(2) . ?
C2 C3 1.390(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.391(2) . ?
C6 N7 1.424(2) 5_566 ?
N7 N7 1.260(3) 5_566 ?
P10 F12 1.5921(13) . ?
P10 F12 1.5921(13) 4_565 ?
P10 F11 1.5943(14) 4_565 ?
P10 F11 1.5943(14) . ?
P10 F13 1.6118(13) . ?
P10 F13 1.6119(13) 4_565 ?

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
N1 Ag1 N1 147.15(8) 2_565 . ?
N1 Ag1 N7 119.15(5) 2_565 . ?
N1 Ag1 N7 70.12(5) . . ?
N1 Ag1 N7 70.12(5) 2_565 2_565 ?
N1 Ag1 N7 119.15(5) . 2_565 ?
N7 Ag1 N7 149.86(7) . 2_565 ?
C2 N1 C6 117.44(14) . . ?
C2 N1 Ag1 127.60(12) . . ?
C6 N1 Ag1 114.94(10) . . ?
N1 C2 C3 123.04(17) . . ?
C4 C3 C2 119.02(17) . . ?
C3 C4 C5 118.60(16) . . ?
C6 C5 C4 118.06(16) . . ?
N1 C6 C5 123.75(15) . . ?
N1 C6 N7 119.80(13) . 5_566 ?
C5 C6 N7 116.44(14) . 5_566 ?
N7 N7 C6 115.69(17) 5_566 5_566 ?
N7 N7 Ag1 117.80(15) 5_566 . ?
C6 N7 Ag1 124.72(10) 5_566 . ?
F12 P10 F12 178.67(16) . 4_565 ?
F12 P10 F11 90.30(10) . 4_565 ?
F12 P10 F11 90.63(10) 4_565 4_565 ?
F12 P10 F11 90.63(10) . . ?
F12 P10 F11 90.30(10) 4_565 . ?
F11 P10 F11 91.79(13) 4_565 . ?
F12 P10 F13 89.44(9) . . ?
F12 P10 F13 89.61(9) 4_565 . ?
F11 P10 F13 178.92(9) 4_565 . ?
F11 P10 F13 89.27(8) . . ?
F12 P10 F13 89.61(9) . 4_565 ?
F12 P10 F13 89.44(9) 4_565 4_565 ?
F11 P10 F13 89.27(8) 4_565 4_565 ?
F11 P10 F13 178.92(9) . 4_565 ?
F13 P10 F13 89.68(11) . 4_565 ?

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 N1 C2 C3 0.5(3) . . . . ?
Ag1 N1 C2 C3 178.98(16) . . . . ?
N1 C2 C3 C4 1.5(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C2 N1 C6 C5 -2.8(3) . . . . ?
Ag1 N1 C6 C5 178.51(13) . . . . ?
C2 N1 C6 N7 177.09(16) . . . 5_566 ?
Ag1 N1 C6 N7 -1.54(19) . . . 5_566 ?
C4 C5 C6 N1 3.0(3) . . . . ?
C4 C5 C6 N7 -176.98(16) . . . 5_566 ?

_refine_diff_density_max         2.311
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_7347new
_database_code_depnum_ccdc_archive 'CCDC 1993895'
loop_
_audit_author_name
_audit_author_address
'Thomas Weyhermueller'
;MPI for Chemical Energy Conversion
Germany
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_audit_block_code                WGT-PG-500-15
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 Hg2 N12, 2(F6 P), H2 O'
_chemical_formula_sum            'C30 H26 F12 Hg2 N12 O P2'
_chemical_formula_weight         1261.75

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'
Hg Hg -2.3894 9.2266 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7408(9)
_cell_length_b                   16.2559(9)
_cell_length_c                   15.888(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.946(6)
_cell_angle_gamma                90
_cell_volume                     3845.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    92592
_cell_measurement_theta_min      2.6123
_cell_measurement_theta_max      33.0978

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0550
0.00 -1.00 0.00 0.0550
-3.00 0.00 2.00 0.0900
2.00 0.00 -1.00 0.1100
0.00 0.00 1.00 0.1000
0.00 0.00 -1.00 0.1000
-1.00 0.00 2.00 0.0750
0.00 1.00 1.00 0.0800
0.00 -1.00 1.00 0.0800
0.00 -1.00 -1.00 0.0800
0.00 1.00 -1.00 0.0800


_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    8.163
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_absorpt_correction_T_min  0.32533
_exptl_absorpt_correction_T_max  0.55306
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 18.02
_diffrn_reflns_number            86047
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.849
_diffrn_reflns_theta_max         33.070
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14552
_reflns_number_gt                12894
_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       'DATCOL (Bruker AXS, 2006)'
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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)+(0.0241P)²+5.0164P] 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         14552
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0558
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.003
_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
Hg1 Hg 0.23213(2) 0.44372(2) 0.55662(2) 0.01992(2) Uani 1 1 d . . . . .
Hg2 Hg 0.25609(2) 0.48762(2) 0.41313(2) 0.01934(2) Uani 1 1 d . . . . .
N1 N 0.11962(14) 0.54377(14) 0.29009(16) 0.0251(4) Uani 1 1 d . . . . .
C2 C 0.05541(17) 0.59122(17) 0.3022(2) 0.0305(6) Uani 1 1 d . . . . .
H2 H 0.065313 0.615852 0.358808 0.037 Uiso 1 1 calc R U . . .
C3 C -0.02563(19) 0.60603(19) 0.2350(3) 0.0380(7) Uani 1 1 d . . . . .
H3 H -0.070359 0.639527 0.245963 0.046 Uiso 1 1 calc R U . . .
C4 C -0.0400(2) 0.5714(2) 0.1523(3) 0.0451(9) Uani 1 1 d . . . . .
H4 H -0.093795 0.582443 0.104893 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0260(2) 0.5197(2) 0.1393(2) 0.0372(7) Uani 1 1 d . . . . .
H5 H 0.017782 0.493817 0.083650 0.045 Uiso 1 1 calc R U . . .
C6 C 0.10385(17) 0.50794(18) 0.21113(19) 0.0273(5) Uani 1 1 d . . . . .
N7 N 0.16909(15) 0.45334(16) 0.19664(15) 0.0268(4) Uani 1 1 d . . . . .
N8 N 0.23486(14) 0.44081(13) 0.26542(14) 0.0215(4) Uani 1 1 d . . . . .
C9 C 0.30536(16) 0.38952(16) 0.25663(17) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.30359(18) 0.34980(19) 0.17863(19) 0.0292(5) Uani 1 1 d . . . . .
H10 H 0.252788 0.353035 0.126258 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3789(2) 0.30547(19) 0.1807(2) 0.0323(6) Uani 1 1 d . . . . .
H11 H 0.380915 0.276597 0.129414 0.039 Uiso 1 1 calc R U . . .
C12 C 0.45175(19) 0.30344(18) 0.2584(2) 0.0297(5) Uani 1 1 d . . . . .
H12 H 0.505095 0.274949 0.260535 0.036 Uiso 1 1 calc R U . . .
C13 C 0.44541(18) 0.34364(17) 0.33289(19) 0.0265(5) Uani 1 1 d . . . . .
H13 H 0.494803 0.340396 0.386492 0.032 Uiso 1 1 calc R U . . .
N14 N 0.37334(15) 0.38677(14) 0.33319(15) 0.0242(4) Uani 1 1 d . . . . .
N21 N 0.36762(14) 0.43047(13) 0.69397(15) 0.0218(4) Uani 1 1 d . . . . .
C22 C 0.43965(17) 0.47955(17) 0.71807(18) 0.0253(5) Uani 1 1 d . . . . .
H22 H 0.436962 0.530566 0.688159 0.030 Uiso 1 1 calc R U . . .
C23 C 0.51863(17) 0.45856(18) 0.78558(19) 0.0276(5) Uani 1 1 d . . . . .
H23 H 0.568757 0.494712 0.801111 0.033 Uiso 1 1 calc R U . . .
C24 C 0.52306(18) 0.38438(19) 0.82965(19) 0.0310(6) Uani 1 1 d . . . . .
H24 H 0.575906 0.369103 0.876289 0.037 Uiso 1 1 calc R U . . .
C25 C 0.44872(17) 0.33274(17) 0.80436(18) 0.0271(5) Uani 1 1 d . . . . .
H25 H 0.449431 0.281386 0.833112 0.033 Uiso 1 1 calc R U . . .
C26 C 0.37326(16) 0.35841(16) 0.73575(16) 0.0211(4) Uani 1 1 d . . . . .
N27 N 0.29937(14) 0.30202(14) 0.71073(14) 0.0221(4) Uani 1 1 d . . . . .
N28 N 0.23401(13) 0.32628(13) 0.64716(13) 0.0191(4) Uani 1 1 d . . . . .
C29 C 0.15849(16) 0.27219(15) 0.61911(16) 0.0200(4) Uani 1 1 d . . . . .
C30 C 0.15708(17) 0.19479(17) 0.65570(19) 0.0259(5) Uani 1 1 d . . . . .
H30 H 0.205646 0.175744 0.704854 0.031 Uiso 1 1 calc R U . . .
C31 C 0.08170(19) 0.14645(18) 0.6174(2) 0.0315(6) Uani 1 1 d . . . . .
H31 H 0.078653 0.092040 0.638047 0.038 Uiso 1 1 calc R U . . .
C32 C 0.01090(18) 0.17878(19) 0.5485(2) 0.0301(5) Uani 1 1 d . . . . .
H32 H -0.041344 0.146850 0.521202 0.036 Uiso 1 1 calc R U . . .
C33 C 0.01764(18) 0.25863(18) 0.52019(19) 0.0284(5) Uani 1 1 d . . . . .
H33 H -0.032339 0.281317 0.475076 0.034 Uiso 1 1 calc R U . . .
N34 N 0.09102(14) 0.30509(14) 0.55329(15) 0.0238(4) Uani 1 1 d . . . . .
N41 N 0.35281(12) 0.58825(13) 0.38554(13) 0.0179(3) Uani 1 1 d . . . . .
C42 C 0.32613(15) 0.65314(15) 0.33137(16) 0.0211(4) Uani 1 1 d . . . . .
H42 H 0.265012 0.656429 0.294867 0.025 Uiso 1 1 calc R U . . .
C43 C 0.38441(16) 0.71587(16) 0.32650(17) 0.0234(5) Uani 1 1 d . . . . .
H43 H 0.363550 0.761152 0.287432 0.028 Uiso 1 1 calc R U . . .
C44 C 0.47374(16) 0.71098(16) 0.37990(18) 0.0239(5) Uani 1 1 d . . . . .
H44 H 0.514375 0.754047 0.379426 0.029 Uiso 1 1 calc R U . . .
C45 C 0.50322(15) 0.64265(15) 0.43399(16) 0.0203(4) Uani 1 1 d . . . . .
H45 H 0.564340 0.637077 0.469870 0.024 Uiso 1 1 calc R U . . .
C46 C 0.44028(14) 0.58281(15) 0.43381(15) 0.0173(4) Uani 1 1 d . . . . .
N47 N 0.45946(12) 0.51099(12) 0.48902(14) 0.0180(3) Uani 1 1 d . . . . .
N51 N 0.15596(14) 0.50969(13) 0.64931(15) 0.0216(4) Uani 1 1 d . . . . .
C52 C 0.19128(18) 0.53220(18) 0.73485(18) 0.0267(5) Uani 1 1 d . . . . .
H52 H 0.250417 0.514707 0.767429 0.032 Uiso 1 1 calc R U . . .
C53 C 0.14482(19) 0.57997(18) 0.77752(19) 0.0294(5) Uani 1 1 d . . . . .
H53 H 0.171722 0.594937 0.838182 0.035 Uiso 1 1 calc R U . . .
C54 C 0.05843(18) 0.60559(16) 0.73029(18) 0.0261(5) Uani 1 1 d . . . . .
H54 H 0.026062 0.639675 0.757810 0.031 Uiso 1 1 calc R U . . .
C55 C 0.01960(17) 0.58097(15) 0.64235(18) 0.0225(4) Uani 1 1 d . . . . .
H55 H -0.039800 0.596801 0.608608 0.027 Uiso 1 1 calc R U . . .
C56 C 0.07129(16) 0.53217(15) 0.60571(16) 0.0194(4) Uani 1 1 d . . . . .
N57 N 0.04167(13) 0.50252(12) 0.51621(14) 0.0198(4) Uani 1 1 d . . . . .
P100 P 0.29148(5) 0.16203(6) 0.45235(5) 0.03457(17) Uani 1 1 d . . . . .
F101 F 0.32536(16) 0.2260(2) 0.5327(2) 0.0820(10) Uani 1 1 d . . . . .
F102 F 0.35977(19) 0.1988(2) 0.4080(2) 0.0800(9) Uani 1 1 d . . . . .
F103 F 0.21604(16) 0.22533(15) 0.39846(18) 0.0577(6) Uani 1 1 d . . . . .
F104 F 0.22244(13) 0.12484(18) 0.49774(14) 0.0544(6) Uani 1 1 d . . . . .
F105 F 0.36536(15) 0.0978(2) 0.50599(17) 0.0662(8) Uani 1 1 d . . . . .
F106 F 0.25479(17) 0.09816(16) 0.37317(14) 0.0561(6) Uani 1 1 d . . . . .
P200 P 0.26766(4) 0.71780(4) 0.57080(4) 0.02204(12) Uani 1 1 d . . . . .
F201 F 0.32036(14) 0.63516(12) 0.61090(16) 0.0500(6) Uani 1 1 d . . . . .
F202 F 0.34208(15) 0.74064(17) 0.52715(16) 0.0552(6) Uani 1 1 d . . . . .
F203 F 0.32301(12) 0.76648(12) 0.65935(12) 0.0377(4) Uani 1 1 d . . . . .
F204 F 0.19245(12) 0.69576(14) 0.61449(13) 0.0412(4) Uani 1 1 d . . . . .
F205 F 0.21137(12) 0.66985(11) 0.48194(12) 0.0361(4) Uani 1 1 d . . . . .
F206 F 0.21380(14) 0.80042(12) 0.53109(14) 0.0435(5) Uani 1 1 d . . . . .
O300 O 0.1700(4) 0.9671(3) 0.5707(4) 0.1207(18) 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
Hg1 N28 2.385(2) . ?
Hg1 N51 2.430(2) . ?
Hg1 N21 2.517(2) . ?
Hg1 Hg2 2.5313(3) . ?
Hg2 N41 2.3705(19) . ?
Hg2 N8 2.385(2) . ?
Hg2 N1 2.558(2) . ?
N1 C6 1.331(4) . ?
N1 C2 1.334(3) . ?
C2 C3 1.393(4) . ?
C3 C4 1.378(6) . ?
C4 C5 1.403(5) . ?
C5 C6 1.390(4) . ?
C6 N7 1.431(4) . ?
N7 N8 1.254(3) . ?
N8 C9 1.431(3) . ?
C9 N14 1.335(3) . ?
C9 C10 1.390(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.386(4) . ?
C12 C13 1.383(4) . ?
C13 N14 1.335(3) . ?
N21 C26 1.335(3) . ?
N21 C22 1.337(3) . ?
C22 C23 1.395(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.389(4) . ?
C25 C26 1.390(3) . ?
C26 N27 1.432(3) . ?
N27 N28 1.249(3) . ?
N28 C29 1.429(3) . ?
C29 N34 1.337(3) . ?
C29 C30 1.389(4) . ?
C30 C31 1.388(4) . ?
C31 C32 1.387(4) . ?
C32 C33 1.389(4) . ?
C33 N34 1.337(3) . ?
N41 C42 1.340(3) . ?
N41 C46 1.344(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.389(3) . ?
C44 C45 1.389(3) . ?
C45 C46 1.388(3) . ?
C46 N47 1.432(3) . ?
N47 N47 1.261(4) 3_666 ?
N51 C56 1.338(3) . ?
N51 C52 1.341(3) . ?
C52 C53 1.385(4) . ?
C53 C54 1.387(4) . ?
C54 C55 1.390(4) . ?
C55 C56 1.392(3) . ?
C56 N57 1.429(3) . ?
N57 N57 1.247(4) 3_566 ?
P100 F102 1.582(2) . ?
P100 F106 1.588(2) . ?
P100 F105 1.589(2) . ?
P100 F103 1.594(2) . ?
P100 F101 1.598(3) . ?
P100 F104 1.605(2) . ?
P200 F202 1.587(2) . ?
P200 F204 1.5955(19) . ?
P200 F201 1.599(2) . ?
P200 F203 1.6027(18) . ?
P200 F206 1.6040(19) . ?
P200 F205 1.6043(18) . ?

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
N28 Hg1 N51 84.24(7) . . ?
N28 Hg1 N21 64.37(7) . . ?
N51 Hg1 N21 87.61(7) . . ?
N28 Hg1 Hg2 142.43(5) . . ?
N51 Hg1 Hg2 131.96(5) . . ?
N21 Hg1 Hg2 118.22(5) . . ?
N41 Hg2 N8 86.07(7) . . ?
N41 Hg2 Hg1 130.81(5) . . ?
N8 Hg2 Hg1 141.44(5) . . ?
N41 Hg2 N1 92.46(7) . . ?
N8 Hg2 N1 63.08(8) . . ?
Hg1 Hg2 N1 117.08(5) . . ?
C6 N1 C2 118.1(2) . . ?
C6 N1 Hg2 114.67(17) . . ?
C2 N1 Hg2 125.7(2) . . ?
N1 C2 C3 122.5(3) . . ?
C4 C3 C2 119.1(3) . . ?
C3 C4 C5 119.0(3) . . ?
C6 C5 C4 117.4(3) . . ?
N1 C6 C5 123.9(3) . . ?
N1 C6 N7 119.9(2) . . ?
C5 C6 N7 116.2(3) . . ?
N8 N7 C6 113.1(2) . . ?
N7 N8 C9 117.2(2) . . ?
N7 N8 Hg2 128.16(18) . . ?
C9 N8 Hg2 114.62(16) . . ?
N14 C9 C10 125.1(2) . . ?
N14 C9 N8 110.4(2) . . ?
C10 C9 N8 124.5(2) . . ?
C11 C10 C9 116.9(3) . . ?
C10 C11 C12 119.3(3) . . ?
C13 C12 C11 118.8(3) . . ?
N14 C13 C12 123.3(3) . . ?
C9 N14 C13 116.4(2) . . ?
C26 N21 C22 117.9(2) . . ?
C26 N21 Hg1 114.02(16) . . ?
C22 N21 Hg1 126.76(18) . . ?
N21 C22 C23 122.4(3) . . ?
C24 C23 C22 119.2(2) . . ?
C23 C24 C25 118.7(2) . . ?
C24 C25 C26 118.1(3) . . ?
N21 C26 C25 123.7(2) . . ?
N21 C26 N27 120.4(2) . . ?
C25 C26 N27 115.8(2) . . ?
N28 N27 C26 113.8(2) . . ?
N27 N28 C29 116.2(2) . . ?
N27 N28 Hg1 125.90(16) . . ?
C29 N28 Hg1 117.29(15) . . ?
N34 C29 C30 125.0(2) . . ?
N34 C29 N28 111.5(2) . . ?
C30 C29 N28 123.5(2) . . ?
C31 C30 C29 117.2(2) . . ?
C32 C31 C30 119.0(3) . . ?
C31 C32 C33 118.9(3) . . ?
N34 C33 C32 123.2(3) . . ?
C29 N34 C33 116.6(2) . . ?
C42 N41 C46 117.9(2) . . ?
C42 N41 Hg2 125.17(15) . . ?
C46 N41 Hg2 116.72(15) . . ?
N41 C42 C43 122.6(2) . . ?
C44 C43 C42 118.6(2) . . ?
C43 C44 C45 119.5(2) . . ?
C46 C45 C44 117.7(2) . . ?
N41 C46 C45 123.6(2) . . ?
N41 C46 N47 112.10(19) . . ?
C45 C46 N47 124.2(2) . . ?
N47 N47 C46 113.2(2) 3_666 . ?
C56 N51 C52 117.7(2) . . ?
C56 N51 Hg1 114.29(16) . . ?
C52 N51 Hg1 127.65(17) . . ?
N51 C52 C53 122.5(3) . . ?
C52 C53 C54 119.0(3) . . ?
C53 C54 C55 119.4(2) . . ?
C54 C55 C56 117.3(2) . . ?
N51 C56 C55 123.9(2) . . ?
N51 C56 N57 111.8(2) . . ?
C55 C56 N57 124.2(2) . . ?
N57 N57 C56 113.1(2) 3_566 . ?
F102 P100 F106 91.10(17) . . ?
F102 P100 F105 90.14(15) . . ?
F106 P100 F105 90.57(15) . . ?
F102 P100 F103 90.69(16) . . ?
F106 P100 F103 88.89(13) . . ?
F105 P100 F103 179.01(16) . . ?
F102 P100 F101 90.63(18) . . ?
F106 P100 F101 178.12(15) . . ?
F105 P100 F101 90.17(17) . . ?
F103 P100 F101 90.36(16) . . ?
F102 P100 F104 179.78(19) . . ?
F106 P100 F104 89.11(14) . . ?
F105 P100 F104 89.77(14) . . ?
F103 P100 F104 89.40(14) . . ?
F101 P100 F104 89.16(15) . . ?
F202 P200 F204 179.43(14) . . ?
F202 P200 F201 90.55(14) . . ?
F204 P200 F201 90.01(13) . . ?
F202 P200 F203 90.00(12) . . ?
F204 P200 F203 89.87(10) . . ?
F201 P200 F203 90.07(11) . . ?
F202 P200 F206 90.18(13) . . ?
F204 P200 F206 89.26(12) . . ?
F201 P200 F206 179.27(14) . . ?
F203 P200 F206 89.95(11) . . ?
F202 P200 F205 90.24(12) . . ?
F204 P200 F205 89.88(11) . . ?
F201 P200 F205 90.53(11) . . ?
F203 P200 F205 179.35(11) . . ?
F206 P200 F205 89.44(10) . . ?

_refine_diff_density_max         1.828
_refine_diff_density_min         -2.231
_refine_diff_density_rms         0.125

# start Validation Reply Form
_vrf_PLAT306_7347new             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) O300   Check 
RESPONSE: No reliable hydrogen atom positions could be localized from the 
differnce map. O300 forms two weak hydrogen bonds at 291.5 pm to F206 and 
303.7 pm to F104, respectively.
;
# end Validation Reply Form

