# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_(R)-6-AgPF6
_database_code_depnum_ccdc_archive 'CCDC 1975401'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Toho University
Japan
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H54 Ag N4, F6 P'
_chemical_formula_sum            'C41 H54 Ag F6 N4 P'
_chemical_formula_weight         855.72

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      tetragonal
_space_group_IT_number           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 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. 
;

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

_cell_length_a                   9.6472(15)
_cell_length_b                   9.6472(15)
_cell_length_c                   21.411(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1992.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2313
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.83

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   0.6660
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.608
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5360
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             1794
_reflns_number_gt                1763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_max     0.816
_reflns_Friedel_fraction_full    0.829

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0325P)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_abs_structure_details 
; 
 Flack x determined using 712 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.016(18)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         1794
_refine_ls_number_parameters     130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0599
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Ag1 Ag 1.0000 1.0000 0.49343(2) 0.02436(16) Uani 1 4 d S T P . .
N1 N 0.8897(4) 0.8057(4) 0.43740(16) 0.0331(8) Uani 1 1 d . . . . .
C1 C 0.7600(5) 0.8629(5) 0.4113(2) 0.0383(11) Uani 1 1 d . . . . .
H1A H 0.6874 0.8593 0.4439 0.046 Uiso 1 1 calc R U . . .
H1B H 0.7295 0.8029 0.3764 0.046 Uiso 1 1 calc R U . . .
C2 C 0.9910(5) 0.7709(5) 0.3879(2) 0.0409(11) Uani 1 1 d . . . . .
H2A H 0.9868 0.8434 0.3546 0.049 Uiso 0.25 1 calc R U P A 1
H2B H 0.9870 0.8430 0.3550 0.049 Uiso 0.75 1 calc R U P B 2
H2C H 0.9642 0.6816 0.3686 0.049 Uiso 0.75 1 calc R U P B 2
C3 C 0.8564(5) 0.6821(5) 0.47590(19) 0.0346(11) Uani 1 1 d . . . . .
H3A H 0.9413 0.6254 0.4809 0.042 Uiso 1 1 calc R U . . .
H3B H 0.7869 0.6250 0.4536 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8009(5) 0.7190(4) 0.5395(2) 0.0302(9) Uani 1 1 d . . . . .
C5 C 0.6596(5) 0.7174(4) 0.5529(2) 0.0345(10) Uani 1 1 d . . . . .
H5A H 0.5952 0.6946 0.5210 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6122(5) 0.7487(5) 0.6121(2) 0.0358(10) Uani 1 1 d . . . . .
H6A H 0.5154 0.7478 0.6201 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7030(5) 0.7814(4) 0.6601(2) 0.0361(10) Uani 1 1 d . . . . .
C8 C 0.8436(5) 0.7815(4) 0.6469(2) 0.0354(10) Uani 1 1 d . . . . .
H8A H 0.9079 0.8025 0.6792 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8919(5) 0.7517(4) 0.5878(2) 0.0317(10) Uani 1 1 d . . . . .
H9A H 0.9888 0.7534 0.5799 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6511(6) 0.8114(7) 0.7253(2) 0.0540(14) Uani 1 1 d . . . . .
H10A H 0.5497 0.8069 0.7259 0.081 Uiso 1 1 calc R U . . .
H10B H 0.6889 0.7425 0.7543 0.081 Uiso 1 1 calc R U . . .
H10C H 0.6812 0.9042 0.7380 0.081 Uiso 1 1 calc R U . . .
C11 C 0.980(2) 0.621(3) 0.3560(10) 0.055(6) Uani 0.25 1 d . . P C 1
H11A H 1.0530 0.6115 0.3243 0.083 Uiso 0.25 1 calc R U P C 1
H11B H 0.9924 0.5492 0.3879 0.083 Uiso 0.25 1 calc R U P C 1
H11C H 0.8893 0.6105 0.3363 0.083 Uiso 0.25 1 calc R U P C 1
P1 P 0.5000 0.5000 0.34799(10) 0.0343(5) Uani 1 4 d S T P . .
F1 F 0.5000 0.5000 0.2747(3) 0.075(2) Uani 1 4 d S T P . .
F2 F 0.4912(4) 0.6643(3) 0.34877(17) 0.0727(10) Uani 1 1 d . . . . .
F3 F 0.5000 0.5000 0.4223(3) 0.105(3) Uani 1 4 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
Ag1 N1 2.467(4) 4_575 ?
Ag1 N1 2.467(4) 2_775 ?
Ag1 N1 2.467(4) 3_755 ?
Ag1 N1 2.467(4) . ?
N1 C1 1.477(6) . ?
N1 C2 1.481(6) . ?
N1 C3 1.485(6) . ?
C1 C2 1.499(7) 4_575 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C1 1.499(7) 3_755 ?
C2 C11 1.60(2) . ?
C2 H2A 1.0000 . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C3 C4 1.506(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.392(6) . ?
C4 C5 1.393(6) . ?
C5 C6 1.380(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.386(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(6) . ?
C7 C10 1.511(6) . ?
C8 C9 1.379(6) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
P1 F1 1.569(7) . ?
P1 F2 1.587(3) . ?
P1 F2 1.587(3) 4_565 ?
P1 F2 1.587(3) 3_655 ?
P1 F2 1.587(3) 2_665 ?
P1 F3 1.592(7) . ?

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 76.32(7) 4_575 2_775 ?
N1 Ag1 N1 121.79(16) 4_575 3_755 ?
N1 Ag1 N1 76.32(7) 2_775 3_755 ?
N1 Ag1 N1 76.32(7) 4_575 . ?
N1 Ag1 N1 121.80(17) 2_775 . ?
N1 Ag1 N1 76.32(7) 3_755 . ?
C1 N1 C2 111.9(3) . . ?
C1 N1 C3 109.1(3) . . ?
C2 N1 C3 111.0(4) . . ?
C1 N1 Ag1 105.4(3) . . ?
C2 N1 Ag1 103.6(3) . . ?
C3 N1 Ag1 115.7(2) . . ?
N1 C1 C2 114.7(4) . 4_575 ?
N1 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 4_575 . ?
N1 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 4_575 . ?
H1A C1 H1B 107.6 . . ?
N1 C2 C1 113.4(4) . 3_755 ?
N1 C2 C11 117.9(9) . . ?
C1 C2 C11 98.0(8) 3_755 . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 3_755 . ?
C11 C2 H2A 109.0 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 3_755 . ?
N1 C2 H2C 108.9 . . ?
C1 C2 H2C 108.9 3_755 . ?
H2B C2 H2C 107.7 . . ?
N1 C3 C4 112.9(3) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C9 C4 C5 117.8(4) . . ?
C9 C4 C3 120.1(4) . . ?
C5 C4 C3 122.1(4) . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 121.4(4) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 C10 120.8(4) . . ?
C6 C7 C10 121.3(4) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C4 121.1(4) . . ?
C8 C9 H9A 119.5 . . ?
C4 C9 H9A 119.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F1 P1 F2 90.61(15) . . ?
F1 P1 F2 90.61(15) . 4_565 ?
F2 P1 F2 89.994(4) . 4_565 ?
F1 P1 F2 90.61(15) . 3_655 ?
F2 P1 F2 89.993(4) . 3_655 ?
F2 P1 F2 178.8(3) 4_565 3_655 ?
F1 P1 F2 90.61(15) . 2_665 ?
F2 P1 F2 178.8(3) . 2_665 ?
F2 P1 F2 89.994(3) 4_565 2_665 ?
F2 P1 F2 89.994(4) 3_655 2_665 ?
F1 P1 F3 180.0 . . ?
F2 P1 F3 89.39(15) . . ?
F2 P1 F3 89.39(15) 4_565 . ?
F2 P1 F3 89.39(15) 3_655 . ?
F2 P1 F3 89.39(15) 2_665 . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_(S)-7-AgBF4
_database_code_depnum_ccdc_archive 'CCDC 1975403'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Toho University
Japan
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H46 Ag N4, B F4'
_chemical_formula_sum            'C37 H46 Ag B F4 N4'
_chemical_formula_weight         741.46

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'
B B 0.0013 0.0007 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   13.8399(17)
_cell_length_b                   13.5554(16)
_cell_length_c                   18.233(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.627(2)
_cell_angle_gamma                90
_cell_volume                     3361.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8466
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.51

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   0.6007
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    0.655
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9901
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.136
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.854
_reflns_number_total             5609
_reflns_number_gt                5527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_max     0.694
_reflns_Friedel_fraction_full    0.697

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1208P)²+27.8003P] 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_abs_structure_details 
; 
 Flack x determined using 2005 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5609
_refine_ls_number_parameters     453
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1781
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.058
_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 0.79900(4) 0.46439(7) 0.22536(3) 0.0187(2) Uani 1 1 d . . . . .
B1 B 0.7256(9) 0.4670(17) 0.9013(5) 0.031(2) Uani 1 1 d . U . . .
C1 C 0.8652(11) 0.5866(13) 0.0973(8) 0.034(3) Uani 1 1 d D U . . .
H1A H 0.8158 0.5430 0.0659 0.040 Uiso 0.32 1 calc R U P A 1
H1B H 0.8854 0.6454 0.0716 0.040 Uiso 0.68 1 calc R U P B 2
H1C H 0.8167 0.5498 0.0607 0.040 Uiso 0.68 1 calc R U P B 2
C2 C 0.9542(8) 0.5219(9) 0.1213(6) 0.025(2) Uani 1 1 d . U . . .
H2A H 0.9858 0.5092 0.0777 0.030 Uiso 1 1 calc R U . . .
H2B H 1.0022 0.5576 0.1591 0.030 Uiso 1 1 calc R U . . .
C3 C 0.8792(11) 0.3568(12) 0.0954(7) 0.031(3) Uani 1 1 d D U . . .
H3A H 0.8290 0.3960 0.0608 0.037 Uiso 0.25 1 calc R U P C 1
H3B H 0.9282 0.3270 0.0688 0.037 Uiso 0.75 1 calc R U P D 2
H3C H 0.8318 0.3944 0.0585 0.037 Uiso 0.75 1 calc R U P D 2
C4 C 0.8243(8) 0.2744(9) 0.1277(6) 0.023(2) Uani 1 1 d . . . . .
H4A H 0.7988 0.2270 0.0875 0.027 Uiso 1 1 calc R U . . .
H4B H 0.8712 0.2387 0.1662 0.027 Uiso 1 1 calc R U . . .
C5 C 0.6564(10) 0.3376(11) 0.1057(7) 0.027(3) Uani 1 1 d D U . . .
H5A H 0.6828 0.3759 0.0669 0.033 Uiso 0.18 1 calc R U P E 1
H5B H 0.6201 0.2771 0.0867 0.033 Uiso 0.82 1 calc R U P F 2
H5C H 0.6793 0.3698 0.0633 0.033 Uiso 0.82 1 calc R U P F 2
C6 C 0.5857(9) 0.4085(9) 0.1368(6) 0.026(2) Uani 1 1 d . . . . .
H6A H 0.5290 0.4225 0.0965 0.031 Uiso 1 1 calc R U . . .
H6B H 0.5601 0.3739 0.1771 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6429(10) 0.5667(10) 0.1046(7) 0.025(3) Uani 1 1 d D U . . .
H7A H 0.6722 0.5260 0.0684 0.030 Uiso 0.25 1 calc R U P G 1
H7B H 0.5788 0.5940 0.0800 0.030 Uiso 0.75 1 calc R U P H 2
H7C H 0.6695 0.5271 0.0672 0.030 Uiso 0.75 1 calc R U P H 2
C8 C 0.7152(8) 0.6537(9) 0.1317(6) 0.023(2) Uani 1 1 d . . . . .
H8A H 0.7149 0.7004 0.0899 0.028 Uiso 1 1 calc R U . . .
H8B H 0.6917 0.6896 0.1723 0.028 Uiso 1 1 calc R U . . .
C9 C 0.898(3) 0.657(3) 0.0432(18) 0.032(7) Uani 0.32 1 d D U P I 1
H9A H 0.8732 0.7236 0.0511 0.048 Uiso 0.32 1 calc R U P I 1
H9B H 0.8717 0.6360 -0.0080 0.048 Uiso 0.32 1 calc R U P I 1
H9C H 0.9698 0.6587 0.0512 0.048 Uiso 0.32 1 calc R U P I 1
C10 C 0.947(4) 0.313(5) 0.049(3) 0.049(11) Uani 0.25 1 d D U P J 1
H10A H 0.9366 0.3442 0.0001 0.074 Uiso 0.25 1 calc R U P J 1
H10B H 0.9344 0.2417 0.0432 0.074 Uiso 0.25 1 calc R U P J 1
H10C H 1.0155 0.3229 0.0743 0.074 Uiso 0.25 1 calc R U P J 1
C11 C 0.595(5) 0.257(4) 0.065(3) 0.032(11) Uani 0.18 1 d D U P K 1
H11A H 0.6351 0.1977 0.0639 0.048 Uiso 0.18 1 calc R U P K 1
H11B H 0.5689 0.2782 0.0136 0.048 Uiso 0.18 1 calc R U P K 1
H11C H 0.5400 0.2420 0.0903 0.048 Uiso 0.18 1 calc R U P K 1
C12 C 0.554(2) 0.618(3) 0.062(2) 0.027(8) Uani 0.25 1 d D U P L 1
H12A H 0.5021 0.5695 0.0452 0.040 Uiso 0.25 1 calc R U P L 1
H12B H 0.5710 0.6520 0.0189 0.040 Uiso 0.25 1 calc R U P L 1
H12C H 0.5301 0.6664 0.0947 0.040 Uiso 0.25 1 calc R U P L 1
C13 C 0.8743(8) 0.6993(8) 0.2031(6) 0.021(2) Uani 1 1 d . . . . .
H13A H 0.8565 0.7635 0.1784 0.025 Uiso 1 1 calc R U . . .
H13B H 0.9451 0.6879 0.2039 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8571(8) 0.7047(8) 0.2824(6) 0.021(2) Uani 1 1 d . . . . .
C15 C 0.9072(7) 0.6381(9) 0.3353(6) 0.024(2) Uani 1 1 d . . . . .
H15 H 0.9497 0.5899 0.3206 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8946(8) 0.6430(9) 0.4084(6) 0.026(2) Uani 1 1 d . . . . .
H16 H 0.9291 0.5986 0.4443 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8314(8) 0.7125(9) 0.4299(7) 0.023(2) Uani 1 1 d . . . . .
H17 H 0.8235 0.7163 0.4805 0.028 Uiso 1 1 calc R U . . .
C18 C 0.7808(8) 0.7753(9) 0.3781(7) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.7356 0.8210 0.3924 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7952(8) 0.7728(8) 0.3043(6) 0.020(2) Uani 1 1 d . . . . .
H19 H 0.7619 0.8187 0.2691 0.024 Uiso 1 1 calc R U . . .
C20 C 1.0222(7) 0.3787(9) 0.1945(6) 0.024(2) Uani 1 1 d . . . . .
H20A H 1.0761 0.3900 0.1666 0.029 Uiso 1 1 calc R U . . .
H20B H 1.0117 0.3067 0.1969 0.029 Uiso 1 1 calc R U . . .
C21 C 1.0524(7) 0.4184(9) 0.2727(5) 0.020(2) Uani 1 1 d . . . . .
C22 C 1.0054(7) 0.3790(8) 0.3283(6) 0.021(2) Uani 1 1 d . . . . .
H22 H 0.9552 0.3308 0.3162 0.025 Uiso 1 1 calc R U . . .
C23 C 1.0338(8) 0.4122(9) 0.4015(6) 0.024(2) Uani 1 1 d . . . . .
H23 H 1.0026 0.3863 0.4396 0.028 Uiso 1 1 calc R U . . .
C24 C 1.1071(7) 0.4823(8) 0.4192(5) 0.020(2) Uani 1 1 d . U . . .
H24 H 1.1256 0.5043 0.4693 0.024 Uiso 1 1 calc R U . . .
C25 C 1.1531(8) 0.5203(8) 0.3653(6) 0.026(2) Uani 1 1 d . . . . .
H25 H 1.2027 0.5692 0.3776 0.031 Uiso 1 1 calc R U . . .
C26 C 1.1265(7) 0.4865(7) 0.2913(5) 0.020(2) Uani 1 1 d . U . . .
H26 H 1.1600 0.5109 0.2539 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7106(8) 0.2314(8) 0.2090(6) 0.024(2) Uani 1 1 d . . . . .
H27A H 0.7124 0.1674 0.1831 0.029 Uiso 1 1 calc R U . . .
H27B H 0.6417 0.2435 0.2143 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7736(7) 0.2232(8) 0.2864(5) 0.019(2) Uani 1 1 d . U . . .
C29 C 0.7554(7) 0.2895(8) 0.3416(6) 0.019(2) Uani 1 1 d . . . . .
H29 H 0.7077 0.3401 0.3293 0.023 Uiso 1 1 calc R U . . .
C30 C 0.8065(8) 0.2809(9) 0.4132(6) 0.023(2) Uani 1 1 d . . . . .
H30 H 0.7939 0.3259 0.4502 0.027 Uiso 1 1 calc R U . . .
C31 C 0.8760(8) 0.2080(10) 0.4322(6) 0.024(2) Uani 1 1 d . . . . .
H31 H 0.9103 0.2024 0.4822 0.029 Uiso 1 1 calc R U . . .
C32 C 0.8957(7) 0.1432(8) 0.3784(6) 0.023(2) Uani 1 1 d . . . . .
H32 H 0.9441 0.0934 0.3915 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8451(8) 0.1501(9) 0.3050(6) 0.021(2) Uani 1 1 d . U . . .
H33 H 0.8591 0.1057 0.2680 0.025 Uiso 1 1 calc R U . . .
C34 C 0.5616(7) 0.5508(9) 0.2131(6) 0.0212(13) Uani 1 1 d . U . . .
H34A H 0.4924 0.5433 0.1875 0.025 Uiso 1 1 calc R U . . .
H34B H 0.5764 0.6222 0.2174 0.025 Uiso 1 1 calc R U . . .
C35 C 0.5733(7) 0.5059(8) 0.2922(6) 0.0212(12) Uani 1 1 d D U . . .
C36 C 0.6483(7) 0.5441(9) 0.3476(6) 0.0224(12) Uani 1 1 d . U . . .
H36 H 0.6923 0.5930 0.3360 0.027 Uiso 1 1 calc R U . . .
C37 C 0.6561(7) 0.5086(9) 0.4189(5) 0.0226(13) Uani 1 1 d D U . . .
H37 H 0.7045 0.5358 0.4573 0.027 Uiso 1 1 calc R U . . .
C38 C 0.5960(7) 0.4350(7) 0.4366(5) 0.018(2) Uani 1 1 d . . . . .
H38 H 0.6044 0.4100 0.4861 0.022 Uiso 1 1 calc R U . . .
C39 C 0.5238(8) 0.3981(7) 0.3815(6) 0.022(2) Uani 1 1 d D . . . .
H39 H 0.4814 0.3479 0.3934 0.027 Uiso 1 1 calc R U . . .
C40 C 0.5115(7) 0.4336(8) 0.3076(6) 0.022(2) Uani 1 1 d . . . . .
H40 H 0.4616 0.4078 0.2696 0.027 Uiso 1 1 calc R U . . .
F1 F 0.6651(9) 0.5271(11) 0.9297(6) 0.083(4) Uani 1 1 d . U . . .
F2 F 0.8163(7) 0.5068(11) 0.9175(5) 0.085(4) Uani 1 1 d . U . . .
F3 F 0.7139(14) 0.3776(8) 0.9331(6) 0.098(5) Uani 1 1 d . U . . .
F4 F 0.6954(5) 0.4630(10) 0.8249(3) 0.0404(15) Uani 1 1 d . U . . .
N1 N 0.8167(6) 0.6200(7) 0.1588(5) 0.0184(18) Uani 1 1 d . . . . .
N2 N 0.9303(6) 0.4260(7) 0.1533(5) 0.0203(18) Uani 1 1 d . . . . .
N3 N 0.7410(7) 0.3105(6) 0.1617(5) 0.0192(18) Uani 1 1 d . . . . .
N4 N 0.6282(7) 0.5027(8) 0.1664(5) 0.024(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
Ag1 N3 2.450(9) . ?
Ag1 N4 2.465(9) . ?
Ag1 N1 2.468(9) . ?
Ag1 N2 2.486(8) . ?
B1 F1 1.34(2) . ?
B1 F2 1.348(15) . ?
B1 F3 1.37(2) . ?
B1 F4 1.379(11) . ?
C1 N1 1.481(16) . ?
C1 C9 1.504(13) . ?
C1 C2 1.510(18) . ?
C2 N2 1.487(14) . ?
C3 N2 1.490(18) . ?
C3 C10 1.499(13) . ?
C3 C4 1.529(19) . ?
C4 N3 1.487(13) . ?
C5 N3 1.452(15) . ?
C5 C11 1.499(14) . ?
C5 C6 1.550(17) . ?
C6 N4 1.467(16) . ?
C7 N4 1.466(15) . ?
C7 C12 1.501(13) . ?
C7 C8 1.566(17) . ?
C8 N1 1.473(13) . ?
C13 N1 1.485(14) . ?
C13 C14 1.508(14) . ?
C14 C19 1.369(16) . ?
C14 C15 1.407(15) . ?
C15 C16 1.378(15) . ?
C16 C17 1.391(16) . ?
C17 C18 1.365(18) . ?
C18 C19 1.397(16) . ?
C20 N2 1.497(13) . ?
C20 C21 1.509(14) . ?
C21 C26 1.375(15) . ?
C21 C22 1.407(13) . ?
C22 C23 1.394(15) . ?
C23 C24 1.385(16) . ?
C24 C25 1.367(15) . ?
C25 C26 1.408(15) . ?
C27 N3 1.485(13) . ?
C27 C28 1.520(14) . ?
C28 C33 1.397(15) . ?
C28 C29 1.407(14) . ?
C29 C30 1.370(15) . ?
C30 C31 1.378(17) . ?
C31 C32 1.381(16) . ?
C32 C33 1.395(15) . ?
C34 N4 1.514(13) . ?
C34 C35 1.546(14) . ?
C35 C40 1.364(14) . ?
C35 C36 1.407(14) . ?
C36 C37 1.371(14) . ?
C37 C38 1.375(15) . ?
C38 C39 1.374(15) . ?
C39 C40 1.412(14) . ?

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 Ag1 N4 76.6(3) . . ?
N3 Ag1 N1 123.3(3) . . ?
N4 Ag1 N1 77.3(3) . . ?
N3 Ag1 N2 77.2(3) . . ?
N4 Ag1 N2 123.3(3) . . ?
N1 Ag1 N2 76.7(3) . . ?
F1 B1 F2 107.1(15) . . ?
F1 B1 F3 104.1(13) . . ?
F2 B1 F3 116.1(16) . . ?
F1 B1 F4 108.6(14) . . ?
F2 B1 F4 109.5(9) . . ?
F3 B1 F4 110.9(14) . . ?
N1 C1 C9 122(2) . . ?
N1 C1 C2 114.6(10) . . ?
C9 C1 C2 103.5(19) . . ?
N2 C2 C1 113.1(9) . . ?
N2 C3 C10 113(3) . . ?
N2 C3 C4 113.0(10) . . ?
C10 C3 C4 109(3) . . ?
N3 C4 C3 113.5(9) . . ?
N3 C5 C11 118(3) . . ?
N3 C5 C6 112.5(9) . . ?
C11 C5 C6 107(3) . . ?
N4 C6 C5 115.9(10) . . ?
N4 C7 C12 117(2) . . ?
N4 C7 C8 112.0(10) . . ?
C12 C7 C8 103.3(18) . . ?
N1 C8 C7 112.8(10) . . ?
N1 C13 C14 113.1(8) . . ?
C19 C14 C15 119.2(10) . . ?
C19 C14 C13 122.0(9) . . ?
C15 C14 C13 118.8(10) . . ?
C16 C15 C14 119.9(11) . . ?
C15 C16 C17 120.2(11) . . ?
C18 C17 C16 119.8(11) . . ?
C17 C18 C19 120.4(10) . . ?
C14 C19 C18 120.4(10) . . ?
N2 C20 C21 112.5(9) . . ?
C26 C21 C22 120.0(9) . . ?
C26 C21 C20 122.4(9) . . ?
C22 C21 C20 117.5(10) . . ?
C23 C22 C21 118.8(10) . . ?
C24 C23 C22 120.6(9) . . ?
C25 C24 C23 120.6(9) . . ?
C24 C25 C26 119.5(10) . . ?
C21 C26 C25 120.4(9) . . ?
N3 C27 C28 114.6(8) . . ?
C33 C28 C29 119.5(9) . . ?
C33 C28 C27 122.4(9) . . ?
C29 C28 C27 118.1(10) . . ?
C30 C29 C28 119.9(10) . . ?
C29 C30 C31 121.0(10) . . ?
C30 C31 C32 119.8(10) . . ?
C31 C32 C33 120.6(10) . . ?
C32 C33 C28 119.2(9) . . ?
N4 C34 C35 112.7(8) . . ?
C40 C35 C36 121.6(10) . . ?
C40 C35 C34 120.8(9) . . ?
C36 C35 C34 117.5(9) . . ?
C37 C36 C35 118.0(10) . . ?
C36 C37 C38 122.2(10) . . ?
C39 C38 C37 118.8(9) . . ?
C38 C39 C40 121.2(9) . . ?
C35 C40 C39 118.1(9) . . ?
C8 N1 C1 112.2(9) . . ?
C8 N1 C13 110.0(9) . . ?
C1 N1 C13 111.2(9) . . ?
C8 N1 Ag1 104.8(6) . . ?
C1 N1 Ag1 102.2(8) . . ?
C13 N1 Ag1 116.3(6) . . ?
C2 N2 C3 112.6(9) . . ?
C2 N2 C20 109.9(8) . . ?
C3 N2 C20 109.5(9) . . ?
C2 N2 Ag1 105.2(6) . . ?
C3 N2 Ag1 102.1(6) . . ?
C20 N2 Ag1 117.4(6) . . ?
C5 N3 C27 108.2(9) . . ?
C5 N3 C4 112.2(9) . . ?
C27 N3 C4 109.2(8) . . ?
C5 N3 Ag1 105.6(7) . . ?
C27 N3 Ag1 116.2(6) . . ?
C4 N3 Ag1 105.4(7) . . ?
C7 N4 C6 109.7(9) . . ?
C7 N4 C34 111.3(10) . . ?
C6 N4 C34 109.7(8) . . ?
C7 N4 Ag1 101.7(7) . . ?
C6 N4 Ag1 105.3(7) . . ?
C34 N4 Ag1 118.7(6) . . ?

_refine_diff_density_max         1.733
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_(S)-6-AgPF6
_database_code_depnum_ccdc_archive 'CCDC 1975402'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Toho University
Japan
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H54 Ag N4, F6 P'
_chemical_formula_sum            'C41 H54 Ag F6 N4 P'
_chemical_formula_weight         855.72

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      tetragonal
_space_group_IT_number           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 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. 
;

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

_cell_length_a                   9.614(4)
_cell_length_b                   9.614(4)
_cell_length_c                   21.337(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1972.2(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1778
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.17

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   0.6299
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.615
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4907
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         25.924
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             1915
_reflns_number_gt                1886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    0.963

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0675P)²+5.3094P] 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_abs_structure_details 
; 
 Flack x determined using 844 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.02(2)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         1915
_refine_ls_number_parameters     130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 0.0000 1.0000 0.00078(2) 0.0237(3) Uani 1 4 d S T P . .
N1 N 0.1121(8) 0.8057(8) -0.0550(3) 0.0405(16) Uani 1 1 d . . . . .
C1 C 0.0080(11) 0.7700(10) -0.1045(4) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.0111 0.8436 -0.1376 0.051 Uiso 0.25 1 calc R U P A 1
H1B H 0.0112 0.8424 -0.1375 0.051 Uiso 0.75 1 calc R U P B 2
H1C H 0.0351 0.6807 -0.1241 0.051 Uiso 0.75 1 calc R U P B 2
C2 C -0.1354(10) 0.7581(9) -0.0818(4) 0.0411(19) Uani 1 1 d . . . . .
H2A H -0.1388 0.6846 -0.0493 0.049 Uiso 1 1 calc R U . . .
H2B H -0.1952 0.7278 -0.1170 0.049 Uiso 1 1 calc R U . . .
C3 C 0.1455(10) 0.6817(9) -0.0169(4) 0.038(2) Uani 1 1 d . . . . .
H3A H 0.2153 0.6248 -0.0395 0.046 Uiso 1 1 calc R U . . .
H3B H 0.0605 0.6247 -0.0119 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2017(9) 0.7186(8) 0.0473(4) 0.0337(17) Uani 1 1 d . . . . .
C5 C 0.3413(9) 0.7184(9) 0.0604(4) 0.0379(18) Uani 1 1 d . . . . .
H5A H 0.4059 0.6966 0.0282 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3895(9) 0.7497(9) 0.1201(4) 0.0395(19) Uani 1 1 d . . . . .
H6A H 0.4865 0.7482 0.1285 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2969(9) 0.7829(8) 0.1675(4) 0.0382(18) Uani 1 1 d . . . . .
C8 C 0.1569(9) 0.7829(8) 0.1549(4) 0.0374(18) Uani 1 1 d . . . . .
H8A H 0.0926 0.8039 0.1874 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1081(9) 0.7522(8) 0.0950(4) 0.0330(17) Uani 1 1 d . . . . .
H9A H 0.0111 0.7541 0.0866 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3479(11) 0.8138(12) 0.2335(4) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.4497 0.8097 0.2344 0.078 Uiso 1 1 calc R U . . .
H10B H 0.3171 0.9069 0.2460 0.078 Uiso 1 1 calc R U . . .
H10C H 0.3098 0.7446 0.2626 0.078 Uiso 1 1 calc R U . . .
C11 C 0.021(5) 0.623(5) -0.1373(19) 0.057(11) Uani 0.25 1 d . . P C 1
H11A H 0.1139 0.6134 -0.1557 0.086 Uiso 0.25 1 calc R U P C 1
H11B H 0.0063 0.5495 -0.1062 0.086 Uiso 0.25 1 calc R U P C 1
H11C H -0.0493 0.6151 -0.1704 0.086 Uiso 0.25 1 calc R U P C 1
P1 P 0.0000 1.0000 0.35560(18) 0.0356(10) Uani 1 4 d S T P . .
F1 F 0.0000 1.0000 0.2822(5) 0.063(3) Uani 1 4 d S T P . .
F2 F 0.0000 1.0000 0.4303(6) 0.094(5) Uani 1 4 d S T P . .
F3 F 0.1645(7) 0.9898(7) 0.3562(3) 0.0653(17) 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 2.463(7) 4_465 ?
Ag1 N1 2.463(7) 3_665 ?
Ag1 N1 2.463(7) 2_575 ?
Ag1 N1 2.463(7) . ?
N1 C3 1.477(11) . ?
N1 C2 1.485(11) 3_665 ?
N1 C1 1.495(11) . ?
C1 C2 1.465(14) . ?
C1 C11 1.58(5) . ?
C2 N1 1.485(11) 4_465 ?
C3 C4 1.515(12) . ?
C4 C5 1.371(13) . ?
C4 C9 1.397(11) . ?
C5 C6 1.388(12) . ?
C6 C7 1.385(12) . ?
C7 C8 1.372(12) . ?
C7 C10 1.520(12) . ?
C8 C9 1.393(12) . ?
P1 F1 1.567(11) . ?
P1 F3 1.585(7) 4_465 ?
P1 F3 1.585(7) 3_665 ?
P1 F3 1.585(7) 2_575 ?
P1 F3 1.585(7) . ?
P1 F2 1.594(13) . ?

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 122.2(3) 4_465 3_665 ?
N1 Ag1 N1 76.50(15) 4_465 2_575 ?
N1 Ag1 N1 76.50(15) 3_665 2_575 ?
N1 Ag1 N1 76.50(15) 4_465 . ?
N1 Ag1 N1 76.50(15) 3_665 . ?
N1 Ag1 N1 122.2(3) 2_575 . ?
C3 N1 C2 109.7(7) . 3_665 ?
C3 N1 C1 110.4(7) . . ?
C2 N1 C1 112.2(7) 3_665 . ?
C3 N1 Ag1 116.2(5) . . ?
C2 N1 Ag1 105.3(5) 3_665 . ?
C1 N1 Ag1 102.9(5) . . ?
C2 C1 N1 114.4(7) . . ?
C2 C1 C11 98.7(17) . . ?
N1 C1 C11 117.7(19) . . ?
C1 C2 N1 114.9(7) . 4_465 ?
N1 C3 C4 112.7(7) . . ?
C5 C4 C9 118.7(8) . . ?
C5 C4 C3 122.3(8) . . ?
C9 C4 C3 119.0(7) . . ?
C4 C5 C6 121.0(8) . . ?
C7 C6 C5 120.3(8) . . ?
C8 C7 C6 119.2(8) . . ?
C8 C7 C10 119.9(8) . . ?
C6 C7 C10 120.9(8) . . ?
C7 C8 C9 120.6(8) . . ?
C8 C9 C4 120.1(8) . . ?
F1 P1 F3 90.5(3) . 4_465 ?
F1 P1 F3 90.5(3) . 3_665 ?
F3 P1 F3 179.1(5) 4_465 3_665 ?
F1 P1 F3 90.5(3) . 2_575 ?
F3 P1 F3 89.996(6) 4_465 2_575 ?
F3 P1 F3 89.996(5) 3_665 2_575 ?
F1 P1 F3 90.5(3) . . ?
F3 P1 F3 89.996(6) 4_465 . ?
F3 P1 F3 89.996(6) 3_665 . ?
F3 P1 F3 179.1(5) 2_575 . ?
F1 P1 F2 180.0 . . ?
F3 P1 F2 89.5(3) 4_465 . ?
F3 P1 F2 89.5(3) 3_665 . ?
F3 P1 F2 89.5(3) 2_575 . ?
F3 P1 F2 89.5(3) . . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_(R)-6-Zn(NO3)2
_database_code_depnum_ccdc_archive 'CCDC 1975405'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Toho University
Japan
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H62 N6 O8 Zn'
_chemical_formula_sum            'C43 H62 N6 O8 Zn'
_chemical_formula_weight         856.35

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.7797(7)
_cell_length_b                   19.0092(15)
_cell_length_c                   12.9597(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.5449(16)
_cell_angle_gamma                90
_cell_volume                     2162.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1718
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      20.34

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   0.6770
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.626
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12561
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.571
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7643
_reflns_number_gt                5244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+0.3093P] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.08(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7643
_refine_ls_number_parameters     526
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
Zn1 Zn 0.22222(8) 0.25306(8) 0.06385(5) 0.0289(2) Uani 1 1 d . . . . .
N1 N 0.1939(9) 0.1890(4) -0.0685(6) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.3843(10) 0.1717(4) 0.1106(7) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.3904(10) 0.3215(4) 0.1322(7) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.2015(9) 0.3401(4) -0.0472(6) 0.038(2) Uani 1 1 d . . . . .
N5 N -0.0532(6) 0.2521(6) 0.1750(4) 0.0436(13) Uani 1 1 d . . . . .
N6 N 0.6847(7) 0.2518(6) 0.7934(4) 0.0413(13) Uani 1 1 d . . . . .
O1 O 0.0809(6) 0.2407(5) 0.1785(4) 0.073(3) Uani 1 1 d . . . . .
O2 O -0.1043(8) 0.2672(8) 0.0927(6) 0.159(6) Uani 1 1 d . . . . .
O3 O -0.1357(6) 0.2445(7) 0.2508(4) 0.072(2) Uani 1 1 d . . . . .
O4 O 0.7994(6) 0.2511(7) 0.7402(4) 0.0691(16) Uani 1 1 d . . . . .
O5 O 0.5566(5) 0.2522(6) 0.7496(4) 0.0589(14) Uani 1 1 d . . . . .
O6 O 0.6916(8) 0.2539(8) 0.8868(4) 0.099(2) Uani 1 1 d . . . . .
C1 C 0.3393(9) 0.1533(4) -0.0787(6) 0.0361(19) Uani 1 1 d . . . . .
H1A H 0.4178 0.1876 -0.0998 0.043 Uiso 1 1 calc R U . . .
H1B H 0.3310 0.1171 -0.1334 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3886(11) 0.1183(5) 0.0224(7) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.3169 0.0789 0.0380 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5316(9) 0.2087(4) 0.1222(6) 0.0367(19) Uani 1 1 d . . . . .
H3A H 0.5732 0.2194 0.0532 0.044 Uiso 1 1 calc R U . . .
H3B H 0.6052 0.1780 0.1589 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5115(9) 0.2761(4) 0.1817(7) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.6092 0.3021 0.1839 0.044 Uiso 1 1 calc R U . . .
H4B H 0.4824 0.2651 0.2535 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4480(11) 0.3617(5) 0.0461(7) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.5075 0.3304 0.0006 0.057 Uiso 1 1 calc R U . . .
H5B H 0.5170 0.3990 0.0722 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3207(10) 0.3943(4) -0.0142(7) 0.040(2) Uani 1 1 d . . . . .
H6A H 0.3624 0.4174 -0.0763 0.048 Uiso 1 1 calc R U . . .
H6B H 0.2714 0.4309 0.0284 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2504(10) 0.3069(4) -0.1428(6) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.3615 0.2983 -0.1395 0.048 Uiso 1 1 calc R U . . .
H7B H 0.2297 0.3390 -0.2015 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1677(9) 0.2378(5) -0.1604(5) 0.041(3) Uani 1 1 d . . . . .
H8A H 0.2056 0.2152 -0.2240 0.049 Uiso 1 1 calc R U . . .
H8B H 0.0572 0.2467 -0.1695 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5566(15) 0.0880(7) 0.0165(10) 0.100(5) Uani 1 1 d . . . . .
H9A H 0.5840 0.0661 0.0825 0.150 Uiso 1 1 calc R U . . .
H9B H 0.5618 0.0528 -0.0386 0.150 Uiso 1 1 calc R U . . .
H9C H 0.6277 0.1264 0.0019 0.150 Uiso 1 1 calc R U . . .
C10 C 0.0611(13) 0.1374(6) -0.0594(8) 0.036(3) Uani 1 1 d . . . . .
H10A H 0.0680 0.1143 0.0090 0.043 Uiso 1 1 calc R U . . .
H10B H -0.0350 0.1646 -0.0612 0.043 Uiso 1 1 calc R U . . .
C11 C 0.0512(14) 0.0820(6) -0.1389(9) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.1103(14) 0.0148(6) -0.1269(9) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.1604 0.0033 -0.0639 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0992(15) -0.0369(7) -0.2035(10) 0.058(4) Uani 1 1 d . . . . .
H13A H 0.1442 -0.0818 -0.1926 0.070 Uiso 1 1 calc R U . . .
C14 C 0.0242(16) -0.0231(7) -0.2938(9) 0.055(4) Uani 1 1 d . . . . .
C15 C -0.0368(16) 0.0424(8) -0.3085(10) 0.062(4) Uani 1 1 d . . . . .
H15A H -0.0865 0.0526 -0.3722 0.074 Uiso 1 1 calc R U . . .
C16 C -0.0285(13) 0.0943(7) -0.2337(10) 0.048(3) Uani 1 1 d . . . . .
H16A H -0.0763 0.1385 -0.2456 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0037(17) -0.0774(8) -0.3772(11) 0.086(5) Uani 1 1 d . . . . .
H17A H -0.0531 -0.0568 -0.4352 0.129 Uiso 1 1 calc R U . . .
H17B H 0.1037 -0.0932 -0.4008 0.129 Uiso 1 1 calc R U . . .
H17C H -0.0529 -0.1177 -0.3498 0.129 Uiso 1 1 calc R U . . .
C18 C 0.3293(12) 0.1384(5) 0.2069(8) 0.034(3) Uani 1 1 d . . . . .
H18A H 0.2247 0.1209 0.1938 0.041 Uiso 1 1 calc R U . . .
H18B H 0.3224 0.1755 0.2603 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4222(13) 0.0784(6) 0.2514(9) 0.038(3) Uani 1 1 d . . . . .
C20 C 0.3934(14) 0.0084(6) 0.2264(9) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.3177 -0.0024 0.1760 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4726(14) -0.0457(6) 0.2735(9) 0.046(3) Uani 1 1 d . . . . .
H21A H 0.4518 -0.0928 0.2535 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5797(14) -0.0332(7) 0.3479(9) 0.046(3) Uani 1 1 d . . . . .
C23 C 0.6086(14) 0.0351(6) 0.3748(9) 0.048(3) Uani 1 1 d . . . . .
H23A H 0.6820 0.0446 0.4272 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5328(12) 0.0917(6) 0.3270(8) 0.041(3) Uani 1 1 d . . . . .
H24A H 0.5568 0.1387 0.3460 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6665(15) -0.0929(6) 0.4018(10) 0.061(4) Uani 1 1 d . . . . .
H25A H 0.7380 -0.0731 0.4525 0.091 Uiso 1 1 calc R U . . .
H25B H 0.5941 -0.1238 0.4369 0.091 Uiso 1 1 calc R U . . .
H25C H 0.7229 -0.1201 0.3505 0.091 Uiso 1 1 calc R U . . .
C26 C 0.3136(12) 0.3662(6) 0.2145(8) 0.037(3) Uani 1 1 d . . . . .
H26A H 0.2191 0.3860 0.1841 0.045 Uiso 1 1 calc R U . . .
H26B H 0.2830 0.3346 0.2714 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4041(13) 0.4256(6) 0.2603(9) 0.036(3) Uani 1 1 d . . . . .
C28 C 0.5091(14) 0.4154(7) 0.3386(9) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.5290 0.3689 0.3622 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5863(15) 0.4709(7) 0.3838(10) 0.057(3) Uani 1 1 d . . . . .
H29A H 0.6599 0.4623 0.4365 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5558(15) 0.5408(6) 0.3515(10) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.4467(14) 0.5510(6) 0.2738(10) 0.046(3) Uani 1 1 d . . . . .
H31A H 0.4226 0.5973 0.2515 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3730(14) 0.4938(5) 0.2287(10) 0.043(3) Uani 1 1 d . . . . .
H32A H 0.3000 0.5016 0.1754 0.052 Uiso 1 1 calc R U . . .
C33 C 0.6389(14) 0.6015(7) 0.3980(10) 0.061(4) Uani 1 1 d . . . . .
H33A H 0.7104 0.5844 0.4509 0.092 Uiso 1 1 calc R U . . .
H33B H 0.6952 0.6263 0.3442 0.092 Uiso 1 1 calc R U . . .
H33C H 0.5657 0.6337 0.4296 0.092 Uiso 1 1 calc R U . . .
C34 C 0.0498(13) 0.3718(6) -0.0544(9) 0.041(3) Uani 1 1 d . . . . .
H34A H 0.0265 0.3944 0.0125 0.049 Uiso 1 1 calc R U . . .
H34B H -0.0258 0.3339 -0.0657 0.049 Uiso 1 1 calc R U . . .
C35 C 0.0306(13) 0.4269(6) -0.1407(8) 0.036(3) Uani 1 1 d . . . . .
C36 C -0.0320(14) 0.4089(7) -0.2337(9) 0.052(3) Uani 1 1 d . . . . .
H36A H -0.0632 0.3618 -0.2459 0.062 Uiso 1 1 calc R U . . .
C37 C -0.0502(16) 0.4588(7) -0.3099(10) 0.058(4) Uani 1 1 d . . . . .
H37A H -0.0971 0.4454 -0.3733 0.070 Uiso 1 1 calc R U . . .
C38 C -0.0024(15) 0.5280(7) -0.2973(10) 0.058(4) Uani 1 1 d . . . . .
C39 C 0.0627(14) 0.5458(6) -0.2016(10) 0.048(3) Uani 1 1 d . . . . .
H39A H 0.0977 0.5925 -0.1902 0.057 Uiso 1 1 calc R U . . .
C40 C 0.0768(14) 0.4965(6) -0.1232(9) 0.046(3) Uani 1 1 d . . . . .
H40A H 0.1176 0.5098 -0.0579 0.056 Uiso 1 1 calc R U . . .
C41 C -0.0208(17) 0.5853(7) -0.3807(10) 0.075(5) Uani 1 1 d . . . . .
H41A H 0.0210 0.6298 -0.3547 0.113 Uiso 1 1 calc R U . . .
H41B H 0.0341 0.5712 -0.4428 0.113 Uiso 1 1 calc R U . . .
H41C H -0.1291 0.5914 -0.3974 0.113 Uiso 1 1 calc R U . . .
C42 C 0.7276(11) 0.2521(14) 0.4966(7) 0.105(4) Uani 1 1 d . . . . .
H42A H 0.8004 0.2841 0.5302 0.158 Uiso 1 1 calc R U . . .
H42B H 0.7243 0.2618 0.4223 0.158 Uiso 1 1 calc R U . . .
H42C H 0.7597 0.2034 0.5081 0.158 Uiso 1 1 calc R U . . .
O7 O 0.5892(7) 0.2619(7) 0.5363(4) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.5928 0.2550 0.6003 0.130 Uiso 1 1 calc R U . . .
O8 O 0.3283(6) 0.2507(6) 0.4195(4) 0.0656(16) Uani 1 1 d . . . . .
H8 H 0.3988 0.2554 0.4633 0.098 Uiso 1 1 calc R U . . .
C43 C 0.1850(9) 0.2531(9) 0.4702(6) 0.058(2) Uani 1 1 d . . . . .
H43A H 0.1814 0.2164 0.5232 0.086 Uiso 1 1 calc R U . . .
H43B H 0.1030 0.2454 0.4196 0.086 Uiso 1 1 calc R U . . .
H43C H 0.1720 0.2993 0.5026 0.086 Uiso 1 1 calc R 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
Zn1 O1 1.959(5) . ?
Zn1 N1 2.116(8) . ?
Zn1 N3 2.152(8) . ?
Zn1 N2 2.184(8) . ?
Zn1 N4 2.200(8) . ?
N1 C1 1.454(11) . ?
N1 C8 1.526(11) . ?
N1 C10 1.530(12) . ?
N2 C3 1.479(11) . ?
N2 C18 1.484(12) . ?
N2 C2 1.529(12) . ?
N3 C5 1.447(11) . ?
N3 C4 1.508(11) . ?
N3 C26 1.526(13) . ?
N4 C7 1.458(11) . ?
N4 C34 1.464(12) . ?
N4 C6 1.526(11) . ?
N5 O2 1.189(8) . ?
N5 O1 1.197(7) . ?
N5 O3 1.234(7) . ?
N6 O6 1.212(7) . ?
N6 O4 1.226(7) . ?
N6 O5 1.255(7) . ?
C1 C2 1.528(12) . ?
C2 C9 1.586(14) . ?
C3 C4 1.507(10) . ?
C5 C6 1.493(12) . ?
C7 C8 1.518(12) . ?
C10 C11 1.476(15) . ?
C11 C12 1.387(16) . ?
C11 C16 1.428(17) . ?
C12 C13 1.400(17) . ?
C13 C14 1.362(19) . ?
C14 C15 1.368(19) . ?
C14 C17 1.504(17) . ?
C15 C16 1.385(17) . ?
C18 C19 1.513(15) . ?
C19 C20 1.393(16) . ?
C19 C24 1.396(16) . ?
C20 C21 1.379(16) . ?
C21 C22 1.362(17) . ?
C22 C23 1.367(16) . ?
C22 C25 1.532(16) . ?
C23 C24 1.405(15) . ?
C26 C27 1.500(15) . ?
C27 C28 1.379(17) . ?
C27 C32 1.386(15) . ?
C28 C29 1.381(16) . ?
C29 C30 1.417(18) . ?
C30 C31 1.397(18) . ?
C30 C33 1.490(16) . ?
C31 C32 1.390(16) . ?
C34 C35 1.541(15) . ?
C35 C36 1.364(17) . ?
C35 C40 1.400(15) . ?
C36 C37 1.377(16) . ?
C37 C38 1.391(19) . ?
C38 C39 1.402(18) . ?
C38 C41 1.541(17) . ?
C39 C40 1.387(15) . ?
C42 O7 1.337(11) . ?
O8 C43 1.426(9) . ?

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 Zn1 N1 118.4(3) . . ?
O1 Zn1 N3 101.4(3) . . ?
N1 Zn1 N3 139.1(3) . . ?
O1 Zn1 N2 96.9(3) . . ?
N1 Zn1 N2 83.6(3) . . ?
N3 Zn1 N2 82.6(3) . . ?
O1 Zn1 N4 122.5(3) . . ?
N1 Zn1 N4 83.9(3) . . ?
N3 Zn1 N4 82.3(3) . . ?
N2 Zn1 N4 139.8(3) . . ?
C1 N1 C8 109.8(7) . . ?
C1 N1 C10 112.2(8) . . ?
C8 N1 C10 109.9(7) . . ?
C1 N1 Zn1 104.3(6) . . ?
C8 N1 Zn1 107.4(5) . . ?
C10 N1 Zn1 113.0(6) . . ?
C3 N2 C18 114.1(8) . . ?
C3 N2 C2 111.4(7) . . ?
C18 N2 C2 110.9(7) . . ?
C3 N2 Zn1 105.0(5) . . ?
C18 N2 Zn1 108.6(6) . . ?
C2 N2 Zn1 106.5(6) . . ?
C5 N3 C4 112.3(7) . . ?
C5 N3 C26 113.9(8) . . ?
C4 N3 C26 109.6(8) . . ?
C5 N3 Zn1 104.2(6) . . ?
C4 N3 Zn1 107.9(5) . . ?
C26 N3 Zn1 108.5(6) . . ?
C7 N4 C34 113.5(8) . . ?
C7 N4 C6 108.9(7) . . ?
C34 N4 C6 111.2(8) . . ?
C7 N4 Zn1 101.9(5) . . ?
C34 N4 Zn1 114.9(6) . . ?
C6 N4 Zn1 105.8(5) . . ?
O2 N5 O1 116.1(6) . . ?
O2 N5 O3 121.5(7) . . ?
O1 N5 O3 122.2(7) . . ?
O6 N6 O4 121.9(7) . . ?
O6 N6 O5 119.2(6) . . ?
O4 N6 O5 118.9(6) . . ?
N5 O1 Zn1 125.4(5) . . ?
N1 C1 C2 111.5(7) . . ?
C1 C2 N2 110.1(7) . . ?
C1 C2 C9 111.9(7) . . ?
N2 C2 C9 107.9(9) . . ?
N2 C3 C4 110.5(7) . . ?
C3 C4 N3 110.7(7) . . ?
N3 C5 C6 110.9(8) . . ?
C5 C6 N4 112.0(7) . . ?
N4 C7 C8 111.0(7) . . ?
C7 C8 N1 109.9(6) . . ?
C11 C10 N1 116.3(8) . . ?
C12 C11 C16 115.3(11) . . ?
C12 C11 C10 124.0(11) . . ?
C16 C11 C10 120.6(12) . . ?
C11 C12 C13 123.0(13) . . ?
C14 C13 C12 120.2(13) . . ?
C13 C14 C15 118.7(12) . . ?
C13 C14 C17 122.6(15) . . ?
C15 C14 C17 118.7(14) . . ?
C14 C15 C16 122.2(13) . . ?
C15 C16 C11 120.4(13) . . ?
N2 C18 C19 117.6(9) . . ?
C20 C19 C24 117.4(12) . . ?
C20 C19 C18 122.4(11) . . ?
C24 C19 C18 120.0(11) . . ?
C21 C20 C19 121.3(12) . . ?
C22 C21 C20 121.7(12) . . ?
C21 C22 C23 118.1(12) . . ?
C21 C22 C25 122.1(12) . . ?
C23 C22 C25 119.8(11) . . ?
C22 C23 C24 121.9(12) . . ?
C19 C24 C23 119.6(11) . . ?
C27 C26 N3 117.4(9) . . ?
C28 C27 C32 118.5(12) . . ?
C28 C27 C26 122.2(11) . . ?
C32 C27 C26 119.1(12) . . ?
C27 C28 C29 121.8(12) . . ?
C28 C29 C30 120.0(13) . . ?
C31 C30 C29 118.0(12) . . ?
C31 C30 C33 120.9(11) . . ?
C29 C30 C33 121.1(13) . . ?
C32 C31 C30 120.5(11) . . ?
C27 C32 C31 121.2(13) . . ?
N4 C34 C35 114.8(9) . . ?
C36 C35 C40 119.6(11) . . ?
C36 C35 C34 120.7(12) . . ?
C40 C35 C34 119.7(11) . . ?
C35 C36 C37 120.3(13) . . ?
C36 C37 C38 122.3(13) . . ?
C37 C38 C39 116.8(12) . . ?
C37 C38 C41 123.9(13) . . ?
C39 C38 C41 119.3(13) . . ?
C40 C39 C38 121.2(13) . . ?
C39 C40 C35 119.7(12) . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_(R)-8-AgPF6
_database_code_depnum_ccdc_archive 'CCDC 1975404'
loop_
_audit_author_name
_audit_author_address
'Eunji Lee'
;Toho University
Japan
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H42 Ag F4 N4, F6 P'
_chemical_formula_sum            'C37 H42 Ag F10 N4 P'
_chemical_formula_weight         871.58

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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   13.8896(12)
_cell_length_b                   14.0055(12)
_cell_length_c                   37.666(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7327.3(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   0.6937
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.243
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23310
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.081
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7194
_reflns_number_gt                7148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0478P)²+17.2538P] 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_abs_structure_details 
; 
 Flack x determined using 3118 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.017(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7194
_refine_ls_number_parameters     506
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_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 0.74133(2) 0.14360(2) 0.36405(2) 0.01580(9) Uani 1 1 d . . . . .
N1 N 0.7999(3) 0.0049(3) 0.32956(10) 0.0206(8) Uani 1 1 d . . . . .
N2 N 0.8879(3) 0.2050(3) 0.33600(10) 0.0221(8) Uani 1 1 d . . . . .
N3 N 0.6869(3) 0.2937(3) 0.33672(10) 0.0218(8) Uani 1 1 d . . . . .
N4 N 0.5987(3) 0.0933(3) 0.33084(10) 0.0216(8) Uani 1 1 d . . . . .
C1 C 0.8640(4) 0.0504(4) 0.30289(14) 0.0248(11) Uani 1 1 d . . . . .
H1A H 0.8222 0.0864 0.2860 0.030 Uiso 0.25 1 calc R U P A 1
H1B H 0.8241 0.0836 0.2850 0.030 Uiso 0.75 1 calc R U P B 2
H1C H 0.9012 0.0001 0.2905 0.030 Uiso 0.75 1 calc R U P B 2
C3 C 0.8507(4) 0.2719(4) 0.30904(14) 0.0272(11) Uani 1 1 d . . . . .
H3A H 0.8146 0.2306 0.2920 0.033 Uiso 0.25 1 calc R U P C 1
H3B H 0.8222 0.2348 0.2893 0.033 Uiso 0.75 1 calc R U P D 2
H3C H 0.9051 0.3092 0.2993 0.033 Uiso 0.75 1 calc R U P D 2
C5 C 0.6263(4) 0.2597(4) 0.30721(13) 0.0252(11) Uani 1 1 d . . . . .
H5A H 0.6720 0.2261 0.2909 0.030 Uiso 0.25 1 calc R U P E 1
H5B H 0.6684 0.2336 0.2883 0.030 Uiso 0.75 1 calc R U P F 2
H5C H 0.5908 0.3146 0.2971 0.030 Uiso 0.75 1 calc R U P F 2
C7 C 0.6388(4) 0.0376(4) 0.30134(13) 0.0243(11) Uani 1 1 d . . . . .
H7A H 0.6720 0.0834 0.2851 0.029 Uiso 0.25 1 calc R U P G 1
H7B H 0.6690 0.0818 0.2841 0.029 Uiso 0.75 1 calc R U P H 2
H7C H 0.5855 0.0043 0.2890 0.029 Uiso 0.75 1 calc R U P H 2
C2 C 0.9341(3) 0.1217(3) 0.31940(13) 0.0257(10) Uani 1 1 d . . . . .
H2A H 0.9730 0.0883 0.3376 0.031 Uiso 1 1 calc R U . . .
H2B H 0.9786 0.1445 0.3007 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7748(3) 0.3411(3) 0.32339(12) 0.0243(10) Uani 1 1 d . . . . .
H4A H 0.8037 0.3789 0.3429 0.029 Uiso 1 1 calc R U . . .
H4B H 0.7566 0.3862 0.3043 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5544(4) 0.1834(4) 0.31809(13) 0.0258(10) Uani 1 1 d . . . . .
H6A H 0.5129 0.2094 0.3371 0.031 Uiso 1 1 calc R U . . .
H6B H 0.5127 0.1688 0.2975 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7135(4) -0.0363(3) 0.31301(12) 0.0254(10) Uani 1 1 d . . . . .
H8A H 0.6829 -0.0807 0.3301 0.030 Uiso 1 1 calc R U . . .
H8B H 0.7333 -0.0740 0.2920 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8524(4) -0.0706(3) 0.34943(12) 0.0242(10) Uani 1 1 d . . . . .
H9A H 0.9210 -0.0520 0.3515 0.029 Uiso 1 1 calc R U . . .
H9B H 0.8495 -0.1309 0.3358 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8129(4) -0.0878(3) 0.38586(12) 0.0232(10) Uani 1 1 d . . . . .
C11 C 0.8389(4) -0.0262(4) 0.41325(12) 0.0277(11) Uani 1 1 d . . . . .
H11A H 0.8805 0.0260 0.4084 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8050(4) -0.0399(4) 0.44750(12) 0.0282(11) Uani 1 1 d . . . . .
H12A H 0.8224 0.0026 0.4661 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7457(4) -0.1163(3) 0.45397(11) 0.0229(9) Uani 1 1 d . . . . .
C14 C 0.7180(4) -0.1787(3) 0.42799(13) 0.0287(11) Uani 1 1 d . . . . .
H14A H 0.6762 -0.2305 0.4332 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7526(4) -0.1644(3) 0.39356(11) 0.0258(9) Uani 1 1 d . . . . .
H15A H 0.7349 -0.2075 0.3752 0.031 Uiso 1 1 calc R U . . .
C16 C 0.9577(3) 0.2534(3) 0.35908(13) 0.0251(10) Uani 1 1 d . . . . .
H16A H 0.9379 0.3208 0.3620 0.030 Uiso 1 1 calc R U . . .
H16B H 1.0215 0.2530 0.3473 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9672(3) 0.2079(3) 0.39546(13) 0.0241(10) Uani 1 1 d . . . . .
C18 C 1.0434(3) 0.1470(4) 0.40428(14) 0.0291(10) Uani 1 1 d . . . . .
H18A H 1.0898 0.1305 0.3868 0.035 Uiso 1 1 calc R U . . .
C19 C 1.0520(4) 0.1104(4) 0.43850(16) 0.0323(12) Uani 1 1 d . . . . .
H19A H 1.1038 0.0692 0.4446 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9843(4) 0.1349(4) 0.46303(14) 0.0297(11) Uani 1 1 d . . . . .
C21 C 0.9075(4) 0.1932(4) 0.45556(14) 0.0286(11) Uani 1 1 d . . . . .
H21A H 0.8615 0.2085 0.4733 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8991(4) 0.2290(4) 0.42161(13) 0.0257(10) Uani 1 1 d . . . . .
H22A H 0.8459 0.2687 0.4159 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6322(3) 0.3621(3) 0.35895(11) 0.0233(9) Uani 1 1 d . . . . .
H23A H 0.5637 0.3426 0.3594 0.028 Uiso 1 1 calc R U . . .
H23B H 0.6357 0.4262 0.3479 0.028 Uiso 1 1 calc R U . . .
C24 C 0.6689(3) 0.3683(3) 0.39659(12) 0.0222(9) Uani 1 1 d . . . . .
C25 C 0.7330(4) 0.4383(3) 0.40787(13) 0.0275(10) Uani 1 1 d . . . . .
H25A H 0.7560 0.4842 0.3914 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7639(4) 0.4418(3) 0.44317(13) 0.0292(10) Uani 1 1 d . . . . .
H26A H 0.8083 0.4891 0.4509 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7283(4) 0.3751(3) 0.46626(12) 0.0257(10) Uani 1 1 d . . . . .
C28 C 0.6653(4) 0.3050(4) 0.45658(13) 0.0265(10) Uani 1 1 d . . . . .
H28A H 0.6422 0.2600 0.4734 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6359(3) 0.3016(4) 0.42132(13) 0.0242(10) Uani 1 1 d . . . . .
H29A H 0.5927 0.2530 0.4139 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5242(3) 0.0370(4) 0.34999(12) 0.0247(10) Uani 1 1 d . . . . .
H30A H 0.5429 -0.0313 0.3497 0.030 Uiso 1 1 calc R U . . .
H30B H 0.4622 0.0430 0.3372 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5105(3) 0.0683(3) 0.38798(12) 0.0224(9) Uani 1 1 d . . . . .
C32 C 0.4331(3) 0.1252(4) 0.39822(13) 0.0289(11) Uani 1 1 d . . . . .
H32A H 0.3877 0.1458 0.3810 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4217(3) 0.1522(4) 0.43360(13) 0.0292(10) Uani 1 1 d . . . . .
H33A H 0.3696 0.1919 0.4406 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4875(4) 0.1202(4) 0.45799(15) 0.0273(11) Uani 1 1 d . . . . .
C35 C 0.5645(4) 0.0637(4) 0.44903(13) 0.0300(11) Uani 1 1 d . . . . .
H35A H 0.6090 0.0428 0.4665 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5755(4) 0.0378(4) 0.41362(13) 0.0254(10) Uani 1 1 d . . . . .
H36A H 0.6283 -0.0013 0.4069 0.031 Uiso 1 1 calc R U . . .
P1 P 0.75932(8) 0.14148(8) 0.19724(3) 0.0213(2) Uani 1 1 d . . . . .
F1 F 0.7136(2) -0.1292(2) 0.48752(7) 0.0331(7) Uani 1 1 d . . . . .
F2 F 0.9927(3) 0.1011(2) 0.49664(10) 0.0409(9) Uani 1 1 d . . . . .
F3 F 0.7568(2) 0.3785(2) 0.50093(7) 0.0361(7) Uani 1 1 d . . . . .
F4 F 0.4773(2) 0.1455(3) 0.49268(7) 0.0382(7) Uani 1 1 d . . . . .
F5 F 0.6820(3) 0.0630(3) 0.20909(12) 0.0526(10) Uani 1 1 d . . . . .
F6 F 0.8345(2) 0.2205(3) 0.18515(11) 0.0459(9) Uani 1 1 d . . . . .
F7 F 0.7470(4) 0.1908(3) 0.23416(8) 0.0667(12) Uani 1 1 d . . . . .
F8 F 0.8412(3) 0.0738(3) 0.21175(12) 0.0623(12) Uani 1 1 d . . . . .
F9 F 0.7684(5) 0.0907(3) 0.15973(10) 0.0775(16) Uani 1 1 d . . . . .
F10 F 0.6755(2) 0.2061(3) 0.18115(11) 0.0446(9) Uani 1 1 d . . . . .
C37 C 0.928(2) -0.019(2) 0.2804(9) 0.054(8) Uani 0.25 1 d . . P I 1
H37A H 0.9673 0.0185 0.2638 0.082 Uiso 0.25 1 calc R U P I 1
H37B H 0.9704 -0.0551 0.2963 0.082 Uiso 0.25 1 calc R U P I 1
H37C H 0.8869 -0.0628 0.2672 0.082 Uiso 0.25 1 calc R U P I 1
C38 C 0.9242(19) 0.3234(19) 0.2863(9) 0.050(8) Uani 0.25 1 d . . P J 1
H38A H 0.8910 0.3655 0.2695 0.076 Uiso 0.25 1 calc R U P J 1
H38B H 0.9667 0.3614 0.3015 0.076 Uiso 0.25 1 calc R U P J 1
H38C H 0.9625 0.2765 0.2731 0.076 Uiso 0.25 1 calc R U P J 1
C39 C 0.579(2) 0.3301(19) 0.2848(6) 0.045(7) Uani 0.25 1 d . . P K 1
H39A H 0.5411 0.2972 0.2664 0.067 Uiso 0.25 1 calc R U P K 1
H39B H 0.5355 0.3693 0.2993 0.067 Uiso 0.25 1 calc R U P K 1
H39C H 0.6270 0.3709 0.2735 0.067 Uiso 0.25 1 calc R U P K 1
C40 C 0.5657(19) -0.023(2) 0.2778(7) 0.042(6) Uani 0.25 1 d . U P L 1
H40A H 0.6014 -0.0567 0.2592 0.063 Uiso 0.25 1 calc R U P L 1
H40B H 0.5324 -0.0695 0.2929 0.063 Uiso 0.25 1 calc R U P L 1
H40C H 0.5184 0.0199 0.2670 0.063 Uiso 0.25 1 calc R U P L 1


_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 N4 2.446(4) . ?
Ag1 N2 2.449(4) . ?
Ag1 N3 2.460(4) . ?
Ag1 N1 2.475(4) . ?
N1 C8 1.470(6) . ?
N1 C9 1.486(6) . ?
N1 C1 1.487(6) . ?
N2 C16 1.469(6) . ?
N2 C2 1.470(6) . ?
N2 C3 1.476(7) . ?
N3 C5 1.473(6) . ?
N3 C4 1.478(6) . ?
N3 C23 1.482(6) . ?
N4 C7 1.468(7) . ?
N4 C6 1.483(6) . ?
N4 C30 1.488(6) . ?
C1 C2 1.527(7) . ?
C1 C37 1.56(3) . ?
C3 C38 1.52(3) . ?
C3 C4 1.530(7) . ?
C5 C39 1.46(2) . ?
C5 C6 1.518(7) . ?
C7 C8 1.530(7) . ?
C7 C40 1.59(2) . ?
C9 C10 1.498(6) . ?
C10 C15 1.391(7) . ?
C10 C11 1.392(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.372(7) . ?
C13 F1 1.352(5) . ?
C13 C14 1.368(7) . ?
C14 C15 1.398(6) . ?
C16 C17 1.517(7) . ?
C17 C22 1.398(7) . ?
C17 C18 1.399(7) . ?
C18 C19 1.392(8) . ?
C19 C20 1.361(8) . ?
C20 F2 1.357(6) . ?
C20 C21 1.373(8) . ?
C21 C22 1.378(7) . ?
C23 C24 1.509(6) . ?
C24 C25 1.391(7) . ?
C24 C29 1.397(7) . ?
C25 C26 1.398(7) . ?
C26 C27 1.369(7) . ?
C27 C28 1.365(7) . ?
C27 F3 1.365(5) . ?
C28 C29 1.390(7) . ?
C30 C31 1.509(6) . ?
C31 C36 1.389(7) . ?
C31 C32 1.393(7) . ?
C32 C33 1.394(7) . ?
C33 C34 1.372(8) . ?
C34 F4 1.361(6) . ?
C34 C35 1.372(7) . ?
C35 C36 1.391(7) . ?
P1 F7 1.562(3) . ?
P1 F8 1.578(4) . ?
P1 F9 1.587(4) . ?
P1 F6 1.588(4) . ?
P1 F10 1.594(3) . ?
P1 F5 1.600(4) . ?

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
N4 Ag1 N2 123.59(14) . . ?
N4 Ag1 N3 77.47(13) . . ?
N2 Ag1 N3 76.98(13) . . ?
N4 Ag1 N1 76.80(13) . . ?
N2 Ag1 N1 77.07(13) . . ?
N3 Ag1 N1 123.53(13) . . ?
C8 N1 C9 109.6(4) . . ?
C8 N1 C1 111.8(4) . . ?
C9 N1 C1 110.5(4) . . ?
C8 N1 Ag1 105.2(3) . . ?
C9 N1 Ag1 117.1(3) . . ?
C1 N1 Ag1 102.4(3) . . ?
C16 N2 C2 109.2(4) . . ?
C16 N2 C3 110.2(4) . . ?
C2 N2 C3 111.3(4) . . ?
C16 N2 Ag1 117.1(3) . . ?
C2 N2 Ag1 105.5(3) . . ?
C3 N2 Ag1 103.2(3) . . ?
C5 N3 C4 111.2(4) . . ?
C5 N3 C23 110.0(4) . . ?
C4 N3 C23 109.0(4) . . ?
C5 N3 Ag1 102.4(3) . . ?
C4 N3 Ag1 105.8(3) . . ?
C23 N3 Ag1 118.3(3) . . ?
C7 N4 C6 111.4(4) . . ?
C7 N4 C30 110.4(4) . . ?
C6 N4 C30 108.7(4) . . ?
C7 N4 Ag1 103.5(3) . . ?
C6 N4 Ag1 104.9(3) . . ?
C30 N4 Ag1 117.9(3) . . ?
N1 C1 C2 112.8(4) . . ?
N1 C1 C37 116.2(14) . . ?
C2 C1 C37 105.2(11) . . ?
N2 C3 C38 117.1(13) . . ?
N2 C3 C4 113.6(4) . . ?
C38 C3 C4 111.3(10) . . ?
C39 C5 N3 118.6(12) . . ?
C39 C5 C6 109.4(13) . . ?
N3 C5 C6 113.6(4) . . ?
N4 C7 C8 113.5(4) . . ?
N4 C7 C40 117.6(12) . . ?
C8 C7 C40 103.4(11) . . ?
N2 C2 C1 114.5(4) . . ?
N3 C4 C3 113.8(4) . . ?
N4 C6 C5 114.4(4) . . ?
N1 C8 C7 114.2(4) . . ?
N1 C9 C10 113.3(4) . . ?
C15 C10 C11 118.6(4) . . ?
C15 C10 C9 122.4(4) . . ?
C11 C10 C9 119.0(4) . . ?
C12 C11 C10 121.1(5) . . ?
C13 C12 C11 118.5(4) . . ?
F1 C13 C14 119.4(4) . . ?
F1 C13 C12 117.9(4) . . ?
C14 C13 C12 122.7(4) . . ?
C13 C14 C15 118.4(4) . . ?
C10 C15 C14 120.8(4) . . ?
N2 C16 C17 113.4(4) . . ?
C22 C17 C18 118.3(5) . . ?
C22 C17 C16 119.2(4) . . ?
C18 C17 C16 122.4(4) . . ?
C19 C18 C17 120.6(5) . . ?
C20 C19 C18 118.5(5) . . ?
F2 C20 C19 119.1(5) . . ?
F2 C20 C21 117.7(5) . . ?
C19 C20 C21 123.2(5) . . ?
C20 C21 C22 118.2(5) . . ?
C21 C22 C17 121.3(5) . . ?
N3 C23 C24 113.3(4) . . ?
C25 C24 C29 118.5(4) . . ?
C25 C24 C23 122.9(4) . . ?
C29 C24 C23 118.5(4) . . ?
C24 C25 C26 120.8(4) . . ?
C27 C26 C25 118.0(5) . . ?
C28 C27 F3 117.8(4) . . ?
C28 C27 C26 123.6(5) . . ?
F3 C27 C26 118.7(4) . . ?
C27 C28 C29 117.9(5) . . ?
C28 C29 C24 121.2(5) . . ?
N4 C30 C31 113.2(4) . . ?
C36 C31 C32 119.0(4) . . ?
C36 C31 C30 119.2(4) . . ?
C32 C31 C30 121.8(4) . . ?
C31 C32 C33 120.5(5) . . ?
C34 C33 C32 118.4(5) . . ?
F4 C34 C33 119.2(5) . . ?
F4 C34 C35 117.9(5) . . ?
C33 C34 C35 122.9(5) . . ?
C34 C35 C36 118.2(5) . . ?
C31 C36 C35 121.0(5) . . ?
F7 P1 F8 92.1(3) . . ?
F7 P1 F9 178.2(3) . . ?
F8 P1 F9 89.0(3) . . ?
F7 P1 F6 91.1(2) . . ?
F8 P1 F6 92.5(2) . . ?
F9 P1 F6 90.2(3) . . ?
F7 P1 F10 90.4(3) . . ?
F8 P1 F10 177.2(3) . . ?
F9 P1 F10 88.5(2) . . ?
F6 P1 F10 88.61(17) . . ?
F7 P1 F5 88.9(2) . . ?
F8 P1 F5 88.5(2) . . ?
F9 P1 F5 89.7(3) . . ?
F6 P1 F5 178.9(2) . . ?
F10 P1 F5 90.3(2) . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.080

