# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1843209'
_audit_update_record             
;
2018-11-25 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2017-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H16 N3 O2, F6 P'
_chemical_formula_sum            'C15 H16 F6 N3 O2 P'
_chemical_formula_weight         415.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'P1 F6 N3 O2 C15 H16'
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1837(5)
_cell_length_b                   19.7871(13)
_cell_length_c                   12.2069(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.654(7)
_cell_angle_gamma                90
_cell_volume                     1723.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2391
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0830
_cell_measurement_theta_min      3.6290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.503
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.8561
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -20.00   1.00  105.11    --  -11.54 -19.00-150.00   72
  2  ω    -88.00  27.00   1.00  105.11    --  -11.54 -19.00 -90.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0614260000
_diffrn_orient_matrix_UB_12      -0.0110735000
_diffrn_orient_matrix_UB_13      -0.0462091000
_diffrn_orient_matrix_UB_21      -0.0609092000
_diffrn_orient_matrix_UB_22      0.0274249000
_diffrn_orient_matrix_UB_23      0.0073890000
_diffrn_orient_matrix_UB_31      0.0488879000
_diffrn_orient_matrix_UB_32      0.0202583000
_diffrn_orient_matrix_UB_33      -0.0351360000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2383
_reflns_number_total             4105
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+0.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1418
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C8(H8), C9(H9), C11(H11)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.1923(3) 0.52387(10) 0.19142(16) 0.0491(5) Uani 1 1 d . . . . .
O2 O -0.1295(3) 0.58889(12) 0.33710(18) 0.0653(7) Uani 1 1 d . . . . .
N1 N -0.0550(3) 0.85650(11) 0.07769(18) 0.0401(6) Uani 1 1 d . . . . .
N2 N -0.2285(4) 0.85029(13) 0.1110(2) 0.0556(7) Uani 1 1 d . . . . .
N3 N -0.1509(3) 0.75887(10) 0.02519(18) 0.0376(5) Uani 1 1 d . . . . .
C1 C -0.0089(4) 0.80197(13) 0.0269(2) 0.0390(6) Uani 1 1 d . . . . .
H1 H 0.102930 0.794666 -0.002764 0.047 Uiso 1 1 calc R . . . .
C2 C -0.2827(4) 0.79071(15) 0.0774(3) 0.0531(8) Uani 1 1 d . . . . .
H2 H -0.398068 0.771976 0.087759 0.064 Uiso 1 1 calc R . . . .
C3 C -0.1639(4) 0.69235(12) -0.0266(2) 0.0421(7) Uani 1 1 d . . . . .
H3A H -0.055883 0.685886 -0.066344 0.051 Uiso 1 1 calc R . . . .
H3B H -0.274836 0.691113 -0.080096 0.051 Uiso 1 1 calc R . . . .
C4 C -0.1732(3) 0.63469(13) 0.0530(2) 0.0347(6) Uani 1 1 d . . . . .
C5 C -0.1446(4) 0.64196(14) 0.1624(2) 0.0425(7) Uani 1 1 d . . . . .
H5 H -0.117425 0.684792 0.191311 0.051 Uiso 1 1 calc R . . . .
C6 C -0.1539(4) 0.58612(15) 0.2377(3) 0.0481(7) Uani 1 1 d . . . . .
C7 C -0.2250(4) 0.51500(13) 0.0782(2) 0.0398(6) Uani 1 1 d . . . . .
C8 C -0.2678(4) 0.45032(14) 0.0416(3) 0.0494(8) Uani 1 1 d . . . . .
H8 H -0.272605 0.415083 0.091644 0.059 Uiso 1 1 calc R . . . .
C9 C -0.3032(4) 0.43869(14) -0.0695(3) 0.0492(8) Uani 1 1 d . . . . .
H9 H -0.331436 0.395056 -0.094436 0.059 Uiso 1 1 calc R . . . .
C10 C -0.2978(4) 0.49078(14) -0.1461(2) 0.0428(7) Uani 1 1 d . . . . .
C11 C -0.2532(4) 0.55487(13) -0.1069(2) 0.0390(6) Uani 1 1 d . . . . .
H11 H -0.247432 0.590023 -0.156938 0.047 Uiso 1 1 calc R . . . .
C12 C -0.2165(3) 0.56846(12) 0.0060(2) 0.0342(6) Uani 1 1 d . . . . .
C13 C -0.3412(5) 0.47755(16) -0.2676(3) 0.0582(9) Uani 1 1 d . . . . .
H13A H -0.357934 0.519758 -0.306247 0.087 Uiso 1 1 calc GR . . . .
H13B H -0.454045 0.451321 -0.280703 0.087 Uiso 1 1 calc GR . . . .
H13C H -0.239445 0.453104 -0.293443 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.0507(5) 0.91942(14) 0.1014(3) 0.0593(9) Uani 1 1 d . . . . .
H14A H 0.073718 0.925473 0.180654 0.071 Uiso 1 1 calc R . . . .
H14B H -0.024656 0.957199 0.071308 0.071 Uiso 1 1 calc R . . . .
C15 C 0.2323(5) 0.92009(17) 0.0548(3) 0.0663(10) Uani 1 1 d . . . . .
H15A H 0.211339 0.911409 -0.022982 0.099 Uiso 1 1 calc GR . . . .
H15B H 0.312798 0.885789 0.090007 0.099 Uiso 1 1 calc GR . . . .
H15C H 0.290506 0.963522 0.067361 0.099 Uiso 1 1 calc GR . . . .
P1 P 0.33534(11) 0.75331(4) 0.29712(6) 0.0440(2) Uani 1 1 d . . . . .
F1 F 0.1360(3) 0.78875(11) 0.28419(17) 0.0815(7) Uani 1 1 d . . . . .
F2 F 0.5333(3) 0.71843(12) 0.31035(19) 0.0881(7) Uani 1 1 d . . . . .
F3 F 0.3563(3) 0.77189(11) 0.42472(15) 0.0776(6) Uani 1 1 d . . . . .
F4 F 0.4309(3) 0.82204(10) 0.27282(19) 0.0899(7) Uani 1 1 d . . . . .
F5 F 0.3109(3) 0.73590(11) 0.16995(15) 0.0766(6) Uani 1 1 d . . . . .
F6 F 0.2370(3) 0.68532(10) 0.32286(19) 0.0916(7) 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
O1 C6 1.370(3) . ?
O1 C7 1.386(3) . ?
O2 C6 1.207(3) . ?
N1 N2 1.361(3) . ?
N1 C1 1.306(3) . ?
N1 C14 1.469(3) . ?
N2 C2 1.293(4) . ?
N3 C1 1.328(3) . ?
N3 C2 1.356(3) . ?
N3 C3 1.459(3) . ?
C3 C4 1.505(3) . ?
C4 C5 1.335(4) . ?
C4 C12 1.450(4) . ?
C5 C6 1.444(4) . ?
C7 C8 1.378(4) . ?
C7 C12 1.383(4) . ?
C8 C9 1.370(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.380(4) . ?
C10 C13 1.503(4) . ?
C11 C12 1.399(4) . ?
C14 C15 1.482(4) . ?
P1 F1 1.586(2) . ?
P1 F2 1.572(2) . ?
P1 F3 1.5905(19) . ?
P1 F4 1.567(2) . ?
P1 F5 1.5799(19) . ?
P1 F6 1.568(2) . ?

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
C6 O1 C7 121.9(2) . . ?
N2 N1 C14 119.2(2) . . ?
C1 N1 N2 111.0(2) . . ?
C1 N1 C14 129.8(2) . . ?
C2 N2 N1 103.9(2) . . ?
C1 N3 C2 105.7(2) . . ?
C1 N3 C3 126.6(2) . . ?
C2 N3 C3 127.6(2) . . ?
N1 C1 N3 107.6(2) . . ?
N2 C2 N3 111.8(3) . . ?
N3 C3 C4 114.2(2) . . ?
C5 C4 C3 123.4(2) . . ?
C5 C4 C12 119.6(2) . . ?
C12 C4 C3 116.9(2) . . ?
C4 C5 C6 122.8(3) . . ?
O1 C6 C5 116.6(3) . . ?
O2 C6 O1 117.0(3) . . ?
O2 C6 C5 126.4(3) . . ?
C8 C7 O1 116.5(2) . . ?
C8 C7 C12 121.9(3) . . ?
C12 C7 O1 121.6(2) . . ?
C9 C8 C7 119.0(3) . . ?
C8 C9 C10 121.5(3) . . ?
C9 C10 C13 120.9(3) . . ?
C11 C10 C9 118.1(3) . . ?
C11 C10 C13 121.0(3) . . ?
C10 C11 C12 121.9(3) . . ?
C7 C12 C4 117.6(2) . . ?
C7 C12 C11 117.6(2) . . ?
C11 C12 C4 124.8(2) . . ?
N1 C14 C15 112.9(3) . . ?
F1 P1 F3 88.70(11) . . ?
F2 P1 F1 179.73(14) . . ?
F2 P1 F3 91.08(12) . . ?
F2 P1 F5 90.07(12) . . ?
F4 P1 F1 90.44(13) . . ?
F4 P1 F2 89.40(13) . . ?
F4 P1 F3 89.47(12) . . ?
F4 P1 F5 90.25(12) . . ?
F4 P1 F6 178.84(13) . . ?
F5 P1 F1 90.15(11) . . ?
F5 P1 F3 178.82(13) . . ?
F6 P1 F1 88.68(13) . . ?
F6 P1 F2 91.48(13) . . ?
F6 P1 F3 89.76(12) . . ?
F6 P1 F5 90.49(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 F6 0.93 2.47 3.226(3) 138.7 4_575
C3 H3B F2 0.97 2.54 3.287(4) 133.6 4_475

_shelx_SHELXL_version_number     2016/4

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 1843213'
_audit_update_record             
;
2018-11-25 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2017-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H34 Ag N6 O4, F6 P'
_chemical_formula_sum            'C32 H34 Ag F6 N6 O4 P'
_chemical_formula_weight         819.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 P1 N6 F6 O4 C32 H38'
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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.1582(7)
_cell_length_b                   25.2743(13)
_cell_length_c                   13.7476(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 111.047(6)
_cell_angle_gamma                90.0
_cell_volume                     3618.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3891
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4520
_cell_measurement_theta_min      3.9890
_cell_oxdiff_angle_alpha         90.002(4)
_cell_oxdiff_angle_beta          111.089(4)
_cell_oxdiff_angle_gamma         89.963(4)
_cell_oxdiff_length_a            11.1578(5)
_cell_oxdiff_length_b            25.2768(12)
_cell_oxdiff_length_c            13.7506(5)
_cell_oxdiff_measurement_reflns_used 3891
_cell_oxdiff_volume              3618.4(3)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10052
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.337
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  83.00   1.00   10.63    --   10.06  57.00  30.00  101
  2  ω     11.00  74.00   1.00   10.63    --   10.06  38.00  90.00   63
  3  ω     16.00  61.00   1.00   10.63    --  -11.78  38.00 -90.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0079075000
_diffrn_orient_matrix_UB_12      -0.0272873000
_diffrn_orient_matrix_UB_13      -0.0081473000
_diffrn_orient_matrix_UB_21      -0.0675040000
_diffrn_orient_matrix_UB_22      -0.0027574000
_diffrn_orient_matrix_UB_23      -0.0244885000
_diffrn_orient_matrix_UB_31      0.0047720000
_diffrn_orient_matrix_UB_32      0.0059350000
_diffrn_orient_matrix_UB_33      -0.0488927000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3256
_reflns_number_total             4277
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²+3.1814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C11(H11), C12(H12), C14(H14)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 0.16169(2) 0.750000 0.06084(17) Uani 1 2 d S T P . .
O1 O 0.0223(3) 0.14668(14) 0.3791(3) 0.0830(8) Uani 1 1 d . . . . .
O2 O 0.0910(4) 0.22958(15) 0.3954(4) 0.1257(15) Uani 1 1 d . . . . .
N1 N 0.5076(3) 0.13127(11) 0.5324(2) 0.0566(6) Uani 1 1 d . . . . .
N2 N 0.6323(3) 0.19469(13) 0.5978(3) 0.0673(8) Uani 1 1 d . . . . .
N3 N 0.6418(4) 0.18638(16) 0.5028(3) 0.0847(10) Uani 1 1 d . . . . .
C1 C 0.5512(3) 0.16205(13) 0.6183(3) 0.0561(8) Uani 1 1 d . . . . .
C2 C 0.5640(5) 0.14716(18) 0.4644(4) 0.0757(11) Uani 1 1 d . . . . .
H2 H 0.548956 0.132004 0.399440 0.091 Uiso 1 1 calc R . . . .
C3 C 0.7044(5) 0.2387(2) 0.6620(4) 0.0943(14) Uani 1 1 d . . . . .
H3A H 0.709172 0.267012 0.615864 0.113 Uiso 1 1 calc R . . . .
H3B H 0.656195 0.251963 0.703172 0.113 Uiso 1 1 calc R . . . .
C4 C 0.8292(6) 0.2270(4) 0.7295(6) 0.138(3) Uani 1 1 d . . . . .
H4A H 0.869076 0.259804 0.761741 0.166 Uiso 1 1 calc R . . . .
H4B H 0.877114 0.214253 0.687649 0.166 Uiso 1 1 calc R . . . .
C5 C 0.8442(8) 0.1901(5) 0.8091(8) 0.168(3) Uani 1 1 d . . . . .
H5A H 0.825945 0.155228 0.779646 0.251 Uiso 1 1 calc GR . . . .
H5B H 0.785966 0.198383 0.844096 0.251 Uiso 1 1 calc GR . . . .
H5C H 0.930807 0.191315 0.858090 0.251 Uiso 1 1 calc GR . . . .
C6 C 0.4087(3) 0.09047(13) 0.5115(3) 0.0594(8) Uani 1 1 d . . . . .
H6A H 0.417509 0.072832 0.576348 0.071 Uiso 1 1 calc R . . . .
H6B H 0.422581 0.064284 0.465026 0.071 Uiso 1 1 calc R . . . .
C7 C 0.2748(3) 0.11154(14) 0.4636(3) 0.0566(7) Uani 1 1 d . . . . .
C8 C 0.2487(4) 0.16345(14) 0.4535(3) 0.0698(10) Uani 1 1 d . . . . .
H8 H 0.316077 0.187521 0.476311 0.084 Uiso 1 1 calc R . . . .
C9 C 0.1201(5) 0.1829(2) 0.4085(4) 0.0857(13) Uani 1 1 d . . . . .
C10 C 0.0461(4) 0.09354(17) 0.3879(3) 0.0671(9) Uani 1 1 d . . . . .
C11 C -0.0600(4) 0.0598(2) 0.3532(3) 0.0831(13) Uani 1 1 d . . . . .
H11 H -0.142725 0.073476 0.326251 0.100 Uiso 1 1 calc R . . . .
C12 C -0.0405(5) 0.0062(2) 0.3596(3) 0.0843(13) Uani 1 1 d . . . . .
H12 H -0.111139 -0.016257 0.337012 0.101 Uiso 1 1 calc R . . . .
C13 C 0.0820(5) -0.01540(18) 0.3988(3) 0.0755(11) Uani 1 1 d . . . . .
C14 C 0.1855(4) 0.01895(15) 0.4332(3) 0.0638(9) Uani 1 1 d . . . . .
H14 H 0.268089 0.004979 0.459910 0.077 Uiso 1 1 calc R . . . .
C15 C 0.1702(3) 0.07387(14) 0.4291(2) 0.0567(8) Uani 1 1 d . . . . .
C16 C 0.1028(7) -0.0742(2) 0.4028(5) 0.1089(19) Uani 1 1 d . . . . .
H16A H 0.023065 -0.091876 0.392660 0.163 Uiso 1 1 calc GR . . . .
H16B H 0.164756 -0.083744 0.469459 0.163 Uiso 1 1 calc GR . . . .
H16C H 0.133745 -0.084458 0.348841 0.163 Uiso 1 1 calc GR . . . .
P1 P 0.500000 0.02627(5) 0.250000 0.0648(3) Uani 1 2 d S T P . .
F1 F 0.4058(4) -0.01905(16) 0.2490(4) 0.1591(16) Uani 1 1 d . . . . .
F2 F 0.4392(4) 0.02696(14) 0.1280(2) 0.1341(14) Uani 1 1 d . . . . .
F3 F 0.5954(4) 0.07150(15) 0.2468(3) 0.1327(13) 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 C1 2.085(4) . ?
Ag1 C1 2.085(4) 2_656 ?
O1 C9 1.369(6) . ?
O1 C10 1.366(5) . ?
O2 C9 1.220(6) . ?
N1 C1 1.350(4) . ?
N1 C2 1.362(5) . ?
N1 C6 1.461(4) . ?
N2 N3 1.364(5) . ?
N2 C1 1.327(5) . ?
N2 C3 1.467(5) . ?
N3 C2 1.298(6) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.401(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.402(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.497(5) . ?
C7 C8 1.340(5) . ?
C7 C15 1.448(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.430(6) . ?
C10 C11 1.397(6) . ?
C10 C15 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(7) . ?
C13 C14 1.386(5) . ?
C13 C16 1.501(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.397(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
P1 F1 1.552(4) . ?
P1 F1 1.552(4) 2_655 ?
P1 F2 1.567(3) . ?
P1 F2 1.567(3) 2_655 ?
P1 F3 1.573(3) . ?
P1 F3 1.573(3) 2_655 ?

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
C1 Ag1 C1 179.50(18) . 2_656 ?
C10 O1 C9 121.5(3) . . ?
C1 N1 C2 108.6(3) . . ?
C1 N1 C6 126.0(3) . . ?
C2 N1 C6 125.1(3) . . ?
N3 N2 C3 118.5(3) . . ?
C1 N2 N3 113.6(3) . . ?
C1 N2 C3 127.8(4) . . ?
C2 N3 N2 103.7(3) . . ?
N1 C1 Ag1 129.2(3) . . ?
N2 C1 Ag1 127.4(3) . . ?
N2 C1 N1 103.4(3) . . ?
N1 C2 H2 124.7 . . ?
N3 C2 N1 110.6(4) . . ?
N3 C2 H2 124.7 . . ?
N2 C3 H3A 108.3 . . ?
N2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 N2 116.0(5) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C3 C4 H4A 107.8 . . ?
C3 C4 H4B 107.8 . . ?
C3 C4 C5 118.0(7) . . ?
H4A C4 H4B 107.1 . . ?
C5 C4 H4A 107.8 . . ?
C5 C4 H4B 107.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 108.9 . . ?
N1 C6 H6B 108.9 . . ?
N1 C6 C7 113.5(3) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C8 C7 C6 122.6(3) . . ?
C8 C7 C15 119.3(3) . . ?
C15 C7 C6 118.0(3) . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
O1 C9 C8 117.8(4) . . ?
O2 C9 O1 117.5(4) . . ?
O2 C9 C8 124.7(5) . . ?
O1 C10 C11 117.2(4) . . ?
O1 C10 C15 121.5(4) . . ?
C15 C10 C11 121.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.7(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C16 121.4(5) . . ?
C14 C13 C12 118.0(4) . . ?
C14 C13 C16 120.6(5) . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.2(4) . . ?
C15 C14 H14 118.9 . . ?
C10 C15 C7 117.9(3) . . ?
C10 C15 C14 117.6(4) . . ?
C14 C15 C7 124.5(3) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F1 P1 F1 84.9(4) . 2_655 ?
F1 P1 F2 92.8(3) 2_655 . ?
F1 P1 F2 92.8(3) . 2_655 ?
F1 P1 F2 88.1(2) 2_655 2_655 ?
F1 P1 F2 88.1(2) . . ?
F1 P1 F3 177.8(3) . . ?
F1 P1 F3 177.8(3) 2_655 2_655 ?
F1 P1 F3 94.2(3) 2_655 . ?
F1 P1 F3 94.2(3) . 2_655 ?
F2 P1 F2 178.7(3) 2_655 . ?
F2 P1 F3 89.1(2) . 2_655 ?
F2 P1 F3 90.0(2) 2_655 2_655 ?
F2 P1 F3 89.1(2) 2_655 . ?
F2 P1 F3 90.0(2) . . ?
F3 P1 F3 86.8(4) . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.650
####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1843215'
_audit_update_record             
;
2018-11-25 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2017-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H42 Ag N6 O4, F6 P'
_chemical_formula_sum            'C36 H42 Ag F6 N6 O4 P'
_chemical_formula_weight         875.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 P1 F6 N6 O4 C36 H42'
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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9402(2)
_cell_length_b                   15.3921(8)
_cell_length_c                   17.4759(6)
_cell_angle_alpha                68.602(4)
_cell_angle_beta                 82.359(3)
_cell_angle_gamma                76.274(4)
_cell_volume                     1929.29(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0840
_cell_measurement_theta_min      3.5680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19736
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.474
_diffrn_reflns_theta_min         3.304
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  32.00   1.00    4.04    --    9.90 -38.00  30.00   89
  2  ω    -63.00 -36.00   1.00    4.04    --    9.90-179.00 -60.00   27
  3  ω    -28.00  62.00   1.00    4.04    --  -11.78  38.00 -30.00   90
  4  ω    -93.00 -35.00   1.00    4.04    --  -11.78-179.00 -90.00   58
  5  ω    -88.00  21.00   1.00    4.04    --  -11.78 -77.00-180.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107106000
_diffrn_orient_matrix_UB_12      -0.0500882000
_diffrn_orient_matrix_UB_13      0.0112103000
_diffrn_orient_matrix_UB_21      0.0826699000
_diffrn_orient_matrix_UB_22      -0.0018855000
_diffrn_orient_matrix_UB_23      -0.0211991000
_diffrn_orient_matrix_UB_31      0.0391050000
_diffrn_orient_matrix_UB_32      -0.0066478000
_diffrn_orient_matrix_UB_33      0.0364722000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6183
_reflns_number_total             9128
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+0.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,
 H26B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C28(H28), C31(H31), C32(H32), C34(H34), C2(H2), C10(H10), C13(H13),
 C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C36(H36A,H36B,H36C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag2 Ag 0.500000 1.000000 0.500000 0.04297(11) Uani 1 2 d S T P . .
P2 P 0.000000 1.000000 0.500000 0.0724(5) Uani 1 2 d S T P . .
F4 F -0.1551(4) 1.0726(3) 0.4478(2) 0.1402(16) Uani 1 1 d . . . . .
F5 F 0.0914(4) 1.0862(3) 0.4868(2) 0.1225(12) Uani 1 1 d . . . . .
F6 F 0.1025(4) 0.9908(4) 0.4201(2) 0.1373(15) Uani 1 1 d . . . . .
O3 O 0.6989(3) 1.33361(19) 0.28399(16) 0.0586(7) Uani 1 1 d . . . . .
O4 O 0.9255(3) 1.2290(2) 0.26329(18) 0.0658(8) Uani 1 1 d . . . . .
N4 N 0.5893(4) 0.9089(2) 0.36396(18) 0.0511(7) Uani 1 1 d . . . . .
N5 N 0.5729(4) 0.9218(3) 0.28280(19) 0.0611(8) Uani 1 1 d . . . . .
N6 N 0.4473(3) 1.0487(2) 0.31451(16) 0.0419(6) Uani 1 1 d . . . . .
C19 C 0.5150(4) 0.9840(3) 0.38582(19) 0.0403(7) Uani 1 1 d . . . . .
C20 C 0.4854(5) 1.0079(3) 0.2548(2) 0.0526(10) Uani 1 1 d . . . . .
H20 H 0.452227 1.038622 0.200798 0.063 Uiso 1 1 calc R . . . .
C21 C 0.6772(6) 0.8165(3) 0.4179(3) 0.0735(13) Uani 1 1 d . . . . .
H21A H 0.766172 0.787805 0.385597 0.088 Uiso 1 1 calc R . . . .
H21B H 0.734657 0.826297 0.458883 0.088 Uiso 1 1 calc R . . . .
C22 C 0.5638(14) 0.7510(6) 0.4595(7) 0.246(7) Uani 1 1 d . . . . .
H22A H 0.638115 0.688605 0.468460 0.296 Uiso 1 1 calc R . . . .
H22B H 0.539526 0.756828 0.513499 0.296 Uiso 1 1 calc R . . . .
C23 C 0.4173(10) 0.7422(6) 0.4411(5) 0.246(7) Uani 1 1 d . . . . .
H23A H 0.439457 0.738218 0.386387 0.279 Uiso 1 1 calc R . . . .
H23B H 0.340632 0.803584 0.434206 0.279 Uiso 1 1 calc R . . . .
C24 C 0.3101(17) 0.6733(11) 0.4839(7) 0.355(13) Uani 1 1 d . . . . .
H24A H 0.378907 0.611191 0.486710 0.426 Uiso 1 1 calc R . . . .
H24B H 0.289836 0.673013 0.539982 0.426 Uiso 1 1 calc R . . . .
C25 C 0.1542(18) 0.6805(10) 0.4565(7) 0.263(7) Uani 1 1 d . . . . .
H25A H 0.167800 0.642492 0.422241 0.395 Uiso 1 1 calc GR . . . .
H25B H 0.108483 0.745940 0.425201 0.395 Uiso 1 1 calc GR . . . .
H25C H 0.075566 0.658328 0.502562 0.395 Uiso 1 1 calc GR . . . .
C26 C 0.3575(4) 1.1454(2) 0.3061(2) 0.0432(8) Uani 1 1 d . . . . .
H26A H 0.277513 1.143897 0.353404 0.052 Uiso 1 1 calc R . . . .
H26B H 0.289972 1.171734 0.257439 0.052 Uiso 1 1 calc R . . . .
C27 C 0.4803(4) 1.2098(2) 0.29924(18) 0.0383(7) Uani 1 1 d . . . . .
C28 C 0.6527(4) 1.1833(3) 0.2898(2) 0.0446(8) Uani 1 1 d . . . . .
H28 H 0.698932 1.121571 0.290458 0.053 Uiso 1 1 calc R . . . .
C29 C 0.7697(5) 1.2458(3) 0.2785(2) 0.0496(9) Uani 1 1 d . . . . .
C30 C 0.5214(4) 1.3626(3) 0.2962(2) 0.0502(9) Uani 1 1 d . . . . .
C31 C 0.4641(6) 1.4518(3) 0.3018(3) 0.0696(12) Uani 1 1 d . . . . .
H31 H 0.542791 1.489592 0.297820 0.084 Uiso 1 1 calc R . . . .
C32 C 0.2901(6) 1.4843(3) 0.3132(3) 0.0729(12) Uani 1 1 d . . . . .
H32 H 0.251501 1.544486 0.317190 0.087 Uiso 1 1 calc R . . . .
C33 C 0.1688(5) 1.4293(3) 0.3189(2) 0.0609(10) Uani 1 1 d . . . . .
C34 C 0.2288(4) 1.3405(3) 0.3136(2) 0.0498(9) Uani 1 1 d . . . . .
H34 H 0.149552 1.303019 0.317650 0.060 Uiso 1 1 calc R . . . .
C35 C 0.4064(4) 1.3044(2) 0.30243(19) 0.0419(8) Uani 1 1 d . . . . .
C36 C -0.0215(6) 1.4693(4) 0.3286(3) 0.0880(15) Uani 1 1 d . . . . .
H36A H -0.057557 1.522546 0.279891 0.132 Uiso 1 1 calc GR . . . .
H36B H -0.042320 1.489980 0.375235 0.132 Uiso 1 1 calc GR . . . .
H36C H -0.086279 1.421029 0.336802 0.132 Uiso 1 1 calc GR . . . .
Ag1 Ag 0.000000 1.000000 0.000000 0.03825(11) Uani 1 2 d S T P . .
O1 O -0.4445(3) 1.34144(17) 0.01748(14) 0.0493(6) Uani 1 1 d . . . . .
O2 O -0.5876(3) 1.2336(2) 0.09935(17) 0.0614(7) Uani 1 1 d . . . . .
N1 N -0.0036(3) 0.9155(2) 0.18916(16) 0.0412(6) Uani 1 1 d . . . . .
N2 N 0.0117(4) 0.9302(2) 0.26108(17) 0.0527(8) Uani 1 1 d . . . . .
N3 N 0.0273(3) 1.05729(19) 0.15160(15) 0.0360(6) Uani 1 1 d . . . . .
C1 C 0.0059(3) 0.9911(2) 0.12168(17) 0.0344(7) Uani 1 1 d . . . . .
C2 C 0.0306(4) 1.0180(3) 0.2356(2) 0.0470(9) Uani 1 1 d . . . . .
H2 H 0.044394 1.049878 0.269741 0.056 Uiso 1 1 calc R . . . .
C3 C -0.0211(5) 0.8218(3) 0.1930(2) 0.0525(9) Uani 1 1 d . . . . .
H3A H -0.117732 0.828976 0.161087 0.063 Uiso 1 1 calc R . . . .
H3B H -0.045977 0.783829 0.249611 0.063 Uiso 1 1 calc R . . . .
C4 C 0.1440(5) 0.7703(3) 0.1597(3) 0.0615(10) Uani 1 1 d . . . . .
H4A H 0.127201 0.708361 0.163602 0.074 Uiso 1 1 calc R . . . .
H4B H 0.162865 0.806326 0.101896 0.074 Uiso 1 1 calc R . . . .
C5 C 0.3031(5) 0.7564(3) 0.2036(2) 0.0596(10) Uani 1 1 d . . . . .
H5A H 0.287445 0.717184 0.260782 0.072 Uiso 1 1 calc R . . . .
H5B H 0.317093 0.817871 0.202245 0.072 Uiso 1 1 calc R . . . .
C6 C 0.4676(5) 0.7096(3) 0.1663(3) 0.0689(11) Uani 1 1 d . . . . .
H6A H 0.454985 0.647675 0.168102 0.083 Uiso 1 1 calc R . . . .
H6B H 0.483897 0.748454 0.109022 0.083 Uiso 1 1 calc R . . . .
C7 C 0.6246(6) 0.6975(4) 0.2115(4) 0.0978(17) Uani 1 1 d . . . . .
H7A H 0.727155 0.674342 0.183068 0.147 Uiso 1 1 calc GR . . . .
H7B H 0.615406 0.652605 0.266301 0.147 Uiso 1 1 calc GR . . . .
H7C H 0.631383 0.757775 0.214130 0.147 Uiso 1 1 calc GR . . . .
C8 C 0.0433(4) 1.1537(2) 0.1004(2) 0.0396(7) Uani 1 1 d . . . . .
H8A H 0.118991 1.151604 0.052470 0.047 Uiso 1 1 calc R . . . .
H8B H 0.096904 1.180339 0.131095 0.047 Uiso 1 1 calc R . . . .
C9 C -0.1303(4) 1.2186(2) 0.07215(17) 0.0336(7) Uani 1 1 d . . . . .
C10 C -0.2812(4) 1.1903(2) 0.09707(19) 0.0386(7) Uani 1 1 d . . . . .
H10 H -0.278944 1.127491 0.131254 0.046 Uiso 1 1 calc R . . . .
C11 C -0.4483(4) 1.2527(3) 0.0734(2) 0.0448(8) Uani 1 1 d . . . . .
C12 C -0.2899(4) 1.3727(2) -0.01245(19) 0.0421(8) Uani 1 1 d . . . . .
C13 C -0.3018(5) 1.4635(3) -0.0688(2) 0.0554(10) Uani 1 1 d . . . . .
H13 H -0.409326 1.500922 -0.086609 0.066 Uiso 1 1 calc R . . . .
C14 C -0.1530(5) 1.4983(3) -0.0984(2) 0.0592(10) Uani 1 1 d . . . . .
H14 H -0.161412 1.559842 -0.136367 0.071 Uiso 1 1 calc R . . . .
C15 C 0.0101(5) 1.4440(3) -0.0733(2) 0.0481(8) Uani 1 1 d . . . . .
C16 C 0.0188(4) 1.3525(2) -0.01704(19) 0.0406(7) Uani 1 1 d . . . . .
H16 H 0.126701 1.315170 0.000299 0.049 Uiso 1 1 calc R . . . .
C17 C -0.1307(4) 1.3143(2) 0.01475(18) 0.0364(7) Uani 1 1 d . . . . .
C18 C 0.1703(5) 1.4850(3) -0.1055(2) 0.0602(10) Uani 1 1 d . . . . .
H18A H 0.268168 1.442071 -0.075912 0.090 Uiso 1 1 calc GR . . . .
H18B H 0.154141 1.545359 -0.098303 0.090 Uiso 1 1 calc GR . . . .
H18C H 0.190921 1.493578 -0.162989 0.090 Uiso 1 1 calc GR . . . .
P1 P -0.500000 1.000000 0.000000 0.0424(3) Uani 1 2 d S T P . .
F1 F -0.3445(3) 0.91360(19) 0.03952(16) 0.0754(7) Uani 1 1 d . . . . .
F2 F -0.5948(3) 0.9863(2) 0.08813(15) 0.0876(9) Uani 1 1 d . . . . .
F3 F -0.4001(3) 1.0728(2) 0.01008(19) 0.0850(8) 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
Ag2 C19 2.083(3) . ?
Ag2 C19 2.083(3) 2_676 ?
P2 F4 1.581(3) 2_576 ?
P2 F4 1.581(3) . ?
P2 F5 1.591(4) 2_576 ?
P2 F5 1.591(4) . ?
P2 F6 1.556(3) . ?
P2 F6 1.556(3) 2_576 ?
O3 C29 1.368(5) . ?
O3 C30 1.387(4) . ?
O4 C29 1.216(4) . ?
N4 N5 1.378(4) . ?
N4 C19 1.330(4) . ?
N4 C21 1.458(5) . ?
N5 C20 1.288(5) . ?
N6 C19 1.361(4) . ?
N6 C20 1.370(4) . ?
N6 C26 1.453(4) . ?
C21 C22 1.442(9) . ?
C22 C23 1.296(10) . ?
C23 C24 1.445(11) . ?
C24 C25 1.352(13) . ?
C26 C27 1.512(4) . ?
C27 C28 1.339(4) . ?
C27 C35 1.455(5) . ?
C28 C29 1.437(5) . ?
C30 C31 1.375(6) . ?
C30 C35 1.392(5) . ?
C31 C32 1.368(6) . ?
C32 C33 1.397(6) . ?
C33 C34 1.369(6) . ?
C33 C36 1.503(6) . ?
C34 C35 1.404(5) . ?
Ag1 C1 2.087(3) . ?
Ag1 C1 2.087(3) 2_575 ?
O1 C11 1.364(4) . ?
O1 C12 1.392(4) . ?
O2 C11 1.200(4) . ?
N1 N2 1.381(4) . ?
N1 C1 1.329(4) . ?
N1 C3 1.458(5) . ?
N2 C2 1.299(5) . ?
N3 C1 1.355(4) . ?
N3 C2 1.370(4) . ?
N3 C8 1.453(4) . ?
C3 C4 1.525(5) . ?
C4 C5 1.497(5) . ?
C5 C6 1.524(5) . ?
C6 C7 1.503(6) . ?
C8 C9 1.519(4) . ?
C9 C10 1.336(4) . ?
C9 C17 1.448(4) . ?
C10 C11 1.451(4) . ?
C12 C13 1.375(5) . ?
C12 C17 1.392(4) . ?
C13 C14 1.373(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.384(5) . ?
C15 C18 1.505(5) . ?
C16 C17 1.408(5) . ?
P1 F1 1.596(2) . ?
P1 F1 1.596(2) 2_475 ?
P1 F2 1.585(2) 2_475 ?
P1 F2 1.585(2) . ?
P1 F3 1.587(3) . ?
P1 F3 1.587(3) 2_475 ?

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
C19 Ag2 C19 180.00(19) . 2_676 ?
F4 P2 F4 180.0(4) . 2_576 ?
F4 P2 F5 89.6(2) 2_576 2_576 ?
F4 P2 F5 90.4(2) . 2_576 ?
F4 P2 F5 89.6(2) . . ?
F4 P2 F5 90.4(2) 2_576 . ?
F5 P2 F5 180.0 2_576 . ?
F6 P2 F4 89.5(2) . 2_576 ?
F6 P2 F4 90.5(2) . . ?
F6 P2 F4 89.5(2) 2_576 . ?
F6 P2 F4 90.5(2) 2_576 2_576 ?
F6 P2 F5 86.9(2) 2_576 2_576 ?
F6 P2 F5 93.1(2) 2_576 . ?
F6 P2 F5 93.1(2) . 2_576 ?
F6 P2 F5 86.9(2) . . ?
F6 P2 F6 180.0(2) . 2_576 ?
C29 O3 C30 121.5(3) . . ?
N5 N4 C21 119.2(3) . . ?
C19 N4 N5 114.6(3) . . ?
C19 N4 C21 126.2(3) . . ?
C20 N5 N4 102.8(3) . . ?
C19 N6 C20 108.6(3) . . ?
C19 N6 C26 123.4(3) . . ?
C20 N6 C26 127.9(3) . . ?
N4 C19 Ag2 129.6(3) . . ?
N4 C19 N6 102.4(3) . . ?
N6 C19 Ag2 128.0(3) . . ?
N5 C20 N6 111.5(3) . . ?
C22 C21 N4 114.1(5) . . ?
C23 C22 C21 132.6(7) . . ?
C22 C23 C24 130.6(8) . . ?
C25 C24 C23 121.2(10) . . ?
N6 C26 C27 112.7(3) . . ?
C28 C27 C26 122.7(3) . . ?
C28 C27 C35 119.2(3) . . ?
C35 C27 C26 118.1(3) . . ?
C27 C28 C29 123.1(3) . . ?
O3 C29 C28 117.0(3) . . ?
O4 C29 O3 116.5(3) . . ?
O4 C29 C28 126.5(4) . . ?
O3 C30 C35 121.8(3) . . ?
C31 C30 O3 116.8(3) . . ?
C31 C30 C35 121.5(4) . . ?
C32 C31 C30 119.2(4) . . ?
C31 C32 C33 121.7(4) . . ?
C32 C33 C36 119.8(4) . . ?
C34 C33 C32 118.1(4) . . ?
C34 C33 C36 122.1(4) . . ?
C33 C34 C35 121.9(4) . . ?
C30 C35 C27 117.3(3) . . ?
C30 C35 C34 117.6(3) . . ?
C34 C35 C27 125.0(3) . . ?
C1 Ag1 C1 180.0 . 2_575 ?
C11 O1 C12 122.2(2) . . ?
N2 N1 C3 119.3(3) . . ?
C1 N1 N2 113.9(3) . . ?
C1 N1 C3 126.8(3) . . ?
C2 N2 N1 103.3(3) . . ?
C1 N3 C2 109.0(3) . . ?
C1 N3 C8 123.8(3) . . ?
C2 N3 C8 127.2(3) . . ?
N1 C1 Ag1 127.2(2) . . ?
N1 C1 N3 103.1(3) . . ?
N3 C1 Ag1 129.6(2) . . ?
N2 C2 N3 110.7(3) . . ?
N1 C3 C4 111.4(3) . . ?
C5 C4 C3 114.1(3) . . ?
C4 C5 C6 113.1(4) . . ?
C7 C6 C5 111.5(4) . . ?
N3 C8 C9 112.8(3) . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 C17 119.1(3) . . ?
C17 C9 C8 118.3(3) . . ?
C9 C10 C11 123.2(3) . . ?
O1 C11 C10 116.2(3) . . ?
O2 C11 O1 117.8(3) . . ?
O2 C11 C10 126.0(3) . . ?
O1 C12 C17 121.0(3) . . ?
C13 C12 O1 117.2(3) . . ?
C13 C12 C17 121.8(3) . . ?
C14 C13 C12 119.3(3) . . ?
C13 C14 C15 121.8(3) . . ?
C14 C15 C18 120.5(3) . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 C18 121.6(3) . . ?
C15 C16 C17 122.0(3) . . ?
C12 C17 C9 118.0(3) . . ?
C12 C17 C16 117.2(3) . . ?
C16 C17 C9 124.8(3) . . ?
F1 P1 F1 180.0 . 2_475 ?
F2 P1 F1 90.59(14) 2_475 2_475 ?
F2 P1 F1 90.59(14) . . ?
F2 P1 F1 89.41(14) 2_475 . ?
F2 P1 F1 89.41(14) . 2_475 ?
F2 P1 F2 180.0 2_475 . ?
F2 P1 F3 89.09(16) 2_475 . ?
F2 P1 F3 90.91(16) 2_475 2_475 ?
F2 P1 F3 89.09(16) . 2_475 ?
F2 P1 F3 90.91(16) . . ?
F3 P1 F1 90.30(14) . . ?
F3 P1 F1 90.30(14) 2_475 2_475 ?
F3 P1 F1 89.70(14) 2_475 . ?
F3 P1 F1 89.70(14) . 2_475 ?
F3 P1 F3 180.0 . 2_475 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.859
####################################################################### 
# 
# 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_g3s4
_database_code_depnum_ccdc_archive 'CCDC 1843210'
_audit_update_record             
;
2018-11-25 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H20 N3 O2, F6 P'
_chemical_formula_sum            'C17 H20 F6 N3 O2 P'
_chemical_formula_weight         443.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
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                   6.7105(2)
_cell_length_b                   13.5695(4)
_cell_length_c                   21.2416(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.2890(10)
_cell_angle_gamma                90
_cell_volume                     1932.68(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      64.71
_cell_measurement_theta_min      5.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12007
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        64.709
_diffrn_reflns_theta_max         64.709
_diffrn_reflns_theta_min         5.291
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\\\f and \\\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3021
_reflns_number_total             3163
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 and SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 and SAINT (Bruker, 2016)'
_computing_data_reduction        'APEX3 and SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+0.9109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C9(H9), C12(H12), C13(H13), C15(H15)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.60373(5) 0.27345(3) 0.77544(2) 0.01601(13) Uani 1 1 d . . . . .
F1 F 0.62109(14) 0.38893(6) 0.79035(4) 0.0251(2) Uani 1 1 d . . . . .
F2 F 0.37248(14) 0.28712(7) 0.75473(5) 0.0274(2) Uani 1 1 d . . . . .
F3 F 0.66482(16) 0.29281(8) 0.70502(4) 0.0315(3) Uani 1 1 d . . . . .
F4 F 0.58596(14) 0.15794(7) 0.76081(5) 0.0290(2) Uani 1 1 d . . . . .
F5 F 0.83471(13) 0.25989(7) 0.79649(5) 0.0250(2) Uani 1 1 d . . . . .
F6 F 0.54303(15) 0.25372(8) 0.84631(4) 0.0317(3) Uani 1 1 d . . . . .
O1 O 0.82986(15) 0.53615(8) 0.56046(5) 0.0200(2) Uani 1 1 d . . . . .
O2 O 0.96723(16) 0.45155(8) 0.63897(5) 0.0219(3) Uani 1 1 d . . . . .
N1 N 0.24597(18) 0.49577(9) 0.81659(6) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.32787(18) 0.57309(9) 0.73413(6) 0.0159(3) Uani 1 1 d . . . . .
C2 C 0.4171(2) 0.61529(12) 0.78652(7) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.500840 0.669846 0.785634 0.024 Uiso 1 1 calc R . . . .
C1 C 0.2200(2) 0.49782(11) 0.75512(7) 0.0153(3) Uani 1 1 d . . . . .
H1 H 0.141340 0.454979 0.730660 0.018 Uiso 1 1 calc R . . . .
N3 N 0.37040(19) 0.56968(10) 0.83772(6) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.1544(2) 0.42816(11) 0.86092(7) 0.0181(3) Uani 1 1 d . . . . .
H3A H 0.253442 0.408520 0.892994 0.022 Uiso 1 1 calc R . . . .
H3B H 0.109625 0.369356 0.838569 0.022 Uiso 1 1 calc R . . . .
C4 C -0.0215(2) 0.47527(11) 0.89230(7) 0.0176(3) Uani 1 1 d . . . . .
H4A H -0.121891 0.494147 0.860440 0.021 Uiso 1 1 calc R . . . .
H4B H 0.022404 0.534307 0.914551 0.021 Uiso 1 1 calc R . . . .
C5 C -0.1118(2) 0.40347(12) 0.93848(7) 0.0208(3) Uani 1 1 d . . . . .
H5A H -0.144950 0.342475 0.916674 0.025 Uiso 1 1 calc R . . . .
H5B H -0.013454 0.388506 0.971828 0.025 Uiso 1 1 calc R . . . .
C6 C -0.2982(2) 0.44439(14) 0.96743(8) 0.0272(4) Uani 1 1 d . . . . .
H6A H -0.266517 0.505163 0.988684 0.041 Uiso 1 1 calc GR . . . .
H6B H -0.347235 0.397739 0.997059 0.041 Uiso 1 1 calc GR . . . .
H6C H -0.398587 0.456083 0.934809 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.3251(2) 0.60860(11) 0.66887(7) 0.0172(3) Uani 1 1 d . . . . .
H7A H 0.318705 0.680012 0.669275 0.021 Uiso 1 1 calc R . . . .
H7B H 0.204689 0.584723 0.647149 0.021 Uiso 1 1 calc R . . . .
C8 C 0.5015(2) 0.57778(10) 0.63219(7) 0.0152(3) Uani 1 1 d . . . . .
C9 C 0.6504(2) 0.52172(11) 0.65607(7) 0.0164(3) Uani 1 1 d . . . . .
H9 H 0.642509 0.496688 0.696652 0.020 Uiso 1 1 calc R . . . .
C10 C 0.8235(2) 0.49923(11) 0.62003(7) 0.0171(3) Uani 1 1 d . . . . .
C11 C 0.6739(2) 0.59038(11) 0.53389(7) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.6925(2) 0.62074(12) 0.47200(7) 0.0221(3) Uani 1 1 d . . . . .
H12 H 0.805823 0.605048 0.450261 0.027 Uiso 1 1 calc R . . . .
C13 C 0.5400(3) 0.67460(12) 0.44331(7) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.552060 0.695511 0.401943 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3669(2) 0.69861(11) 0.47508(7) 0.0201(3) Uani 1 1 d . . . . .
C15 C 0.3528(2) 0.66723(11) 0.53671(7) 0.0180(3) Uani 1 1 d . . . . .
H15 H 0.238883 0.682473 0.558268 0.022 Uiso 1 1 calc R . . . .
C16 C 0.5058(2) 0.61298(10) 0.56763(7) 0.0159(3) Uani 1 1 d . . . . .
C17 C 0.2020(3) 0.75715(12) 0.44259(8) 0.0245(4) Uani 1 1 d . . . . .
H17A H 0.141879 0.718711 0.408982 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.255994 0.816656 0.425730 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.103202 0.773394 0.472349 0.037 Uiso 1 1 calc GR . . . .


_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
P1 F1 1.6019(9) . ?
P1 F2 1.6067(10) . ?
P1 F3 1.5886(10) . ?
P1 F4 1.6015(10) . ?
P1 F5 1.6066(9) . ?
P1 F6 1.5976(10) . ?
O1 C10 1.3632(19) . ?
O1 C11 1.3815(19) . ?
O2 C10 1.2162(19) . ?
N1 C1 1.311(2) . ?
N1 N3 1.3691(18) . ?
N1 C3 1.4670(19) . ?
N2 C2 1.368(2) . ?
N2 C1 1.339(2) . ?
N2 C7 1.4669(19) . ?
C2 H2 0.9300 . ?
C2 N3 1.301(2) . ?
C1 H1 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.520(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.525(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.521(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.502(2) . ?
C8 C9 1.340(2) . ?
C8 C16 1.453(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.449(2) . ?
C11 C12 1.388(2) . ?
C11 C16 1.394(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.405(2) . ?
C14 C15 1.383(2) . ?
C14 C17 1.507(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
F1 P1 F2 90.18(5) . . ?
F1 P1 F5 89.73(5) . . ?
F3 P1 F1 90.28(5) . . ?
F3 P1 F2 90.33(6) . . ?
F3 P1 F4 89.95(6) . . ?
F3 P1 F5 89.92(6) . . ?
F3 P1 F6 179.78(7) . . ?
F4 P1 F1 179.77(6) . . ?
F4 P1 F2 89.78(5) . . ?
F4 P1 F5 90.31(5) . . ?
F5 P1 F2 179.73(6) . . ?
F6 P1 F1 89.83(5) . . ?
F6 P1 F2 89.86(6) . . ?
F6 P1 F4 89.94(6) . . ?
F6 P1 F5 89.89(5) . . ?
C10 O1 C11 121.59(12) . . ?
C1 N1 N3 111.47(12) . . ?
C1 N1 C3 127.61(13) . . ?
N3 N1 C3 120.88(12) . . ?
C2 N2 C7 128.30(13) . . ?
C1 N2 C2 105.85(12) . . ?
C1 N2 C7 125.37(13) . . ?
N2 C2 H2 124.2 . . ?
N3 C2 N2 111.64(14) . . ?
N3 C2 H2 124.2 . . ?
N1 C1 N2 107.22(13) . . ?
N1 C1 H1 126.4 . . ?
N2 C1 H1 126.4 . . ?
C2 N3 N1 103.81(12) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
N1 C3 C4 111.78(12) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C3 C4 C5 110.41(12) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.40(13) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
N2 C7 C8 114.72(12) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C9 C8 C7 123.57(13) . . ?
C9 C8 C16 120.07(14) . . ?
C16 C8 C7 116.35(13) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.42(14) . . ?
C10 C9 H9 119.3 . . ?
O1 C10 C9 117.93(13) . . ?
O2 C10 O1 116.67(13) . . ?
O2 C10 C9 125.38(14) . . ?
O1 C11 C12 116.71(13) . . ?
O1 C11 C16 121.49(13) . . ?
C12 C11 C16 121.80(15) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.84(15) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.58(15) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C17 120.55(14) . . ?
C15 C14 C13 118.18(15) . . ?
C15 C14 C17 121.27(14) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.83(14) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 C8 117.38(14) . . ?
C11 C16 C15 117.77(14) . . ?
C15 C16 C8 124.85(14) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_g3s5
_database_code_depnum_ccdc_archive 'CCDC 1843211'
_audit_update_record             
;
2018-11-25 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H22 N3 O2, F6 P'
_chemical_formula_sum            'C18 H22 F6 N3 O2 P'
_chemical_formula_weight         457.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
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                   6.8754(2)
_cell_length_b                   13.7415(4)
_cell_length_c                   21.5663(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.4360(10)
_cell_angle_gamma                90
_cell_volume                     2031.44(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      64.60
_cell_measurement_theta_min      6.44
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.6486
_exptl_absorpt_correction_T_min  0.6001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20666
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        64.596
_diffrn_reflns_theta_max         64.596
_diffrn_reflns_theta_min         6.442
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\\\f and \\\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3275
_reflns_number_total             3331
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 and SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 and SAINT (Bruker, 2016)'
_computing_data_reduction        'APEX3 and SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0136(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+0.9568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C10(H10), C13(H13), C14(H14), C16(H16)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.41642(5) 0.27000(3) 0.22435(2) 0.01973(15) Uani 1 1 d . . . . .
F1 F 0.18849(12) 0.25529(6) 0.20457(4) 0.0295(2) Uani 1 1 d . . . . .
F2 F 0.36721(16) 0.29759(8) 0.29267(4) 0.0441(3) Uani 1 1 d . . . . .
F3 F 0.43528(14) 0.15831(7) 0.24413(5) 0.0394(3) Uani 1 1 d . . . . .
F4 F 0.64476(13) 0.28504(7) 0.24349(5) 0.0352(2) Uani 1 1 d . . . . .
F5 F 0.46583(15) 0.24221(9) 0.15563(4) 0.0447(3) Uani 1 1 d . . . . .
F6 F 0.39712(13) 0.38179(6) 0.20439(5) 0.0346(3) Uani 1 1 d . . . . .
O1 O 0.15465(14) 0.52849(8) 0.43417(5) 0.0242(2) Uani 1 1 d . . . . .
O2 O 0.02464(15) 0.44820(8) 0.35337(5) 0.0292(3) Uani 1 1 d . . . . .
N1 N 0.72195(17) 0.50668(9) 0.18860(5) 0.0212(3) Uani 1 1 d . . . . .
N2 N 0.60582(19) 0.58242(10) 0.16777(6) 0.0267(3) Uani 1 1 d . . . . .
N3 N 0.64554(17) 0.58008(9) 0.27035(5) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.7461(2) 0.50514(10) 0.24941(6) 0.0205(3) Uani 1 1 d . . . . .
H1 H 0.819457 0.460288 0.273559 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5619(2) 0.62557(11) 0.21855(7) 0.0255(3) Uani 1 1 d . . . . .
H2 H 0.483243 0.680545 0.219501 0.031 Uiso 1 1 calc R . . . .
C3 C 0.8076(2) 0.43995(11) 0.14517(7) 0.0259(3) Uani 1 1 d . . . . .
H3A H 0.710276 0.423884 0.111772 0.031 Uiso 1 1 calc R . . . .
H3B H 0.845284 0.380145 0.166778 0.031 Uiso 1 1 calc R . . . .
C4 C 0.9840(2) 0.48328(10) 0.11785(7) 0.0221(3) Uani 1 1 d . . . . .
H4A H 1.077919 0.503784 0.151174 0.027 Uiso 1 1 calc R . . . .
H4B H 0.945014 0.540148 0.093306 0.027 Uiso 1 1 calc R . . . .
C5 C 1.0782(2) 0.40932(10) 0.07700(6) 0.0214(3) Uani 1 1 d . . . . .
H5A H 1.115610 0.352392 0.101715 0.026 Uiso 1 1 calc R . . . .
H5B H 0.983449 0.388957 0.043890 0.026 Uiso 1 1 calc R . . . .
C6 C 1.2570(2) 0.44957(11) 0.04863(7) 0.0249(3) Uani 1 1 d . . . . .
H6A H 1.217426 0.502893 0.020990 0.030 Uiso 1 1 calc R . . . .
H6B H 1.346504 0.475356 0.081541 0.030 Uiso 1 1 calc R . . . .
C7 C 1.3620(2) 0.37378(12) 0.01257(8) 0.0325(4) Uani 1 1 d . . . . .
H7A H 1.404518 0.321546 0.039906 0.049 Uiso 1 1 calc GR . . . .
H7B H 1.473046 0.402973 -0.004422 0.049 Uiso 1 1 calc GR . . . .
H7C H 1.274908 0.348828 -0.020601 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.6476(2) 0.61108(11) 0.33559(6) 0.0208(3) Uani 1 1 d . . . . .
H8A H 0.653014 0.681585 0.337082 0.025 Uiso 1 1 calc R . . . .
H8B H 0.765607 0.586600 0.357830 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4752(2) 0.57767(10) 0.36878(6) 0.0182(3) Uani 1 1 d . . . . .
C10 C 0.3313(2) 0.52221(10) 0.34191(6) 0.0202(3) Uani 1 1 d . . . . .
H10 H 0.340253 0.500178 0.301451 0.024 Uiso 1 1 calc R . . . .
C11 C 0.1628(2) 0.49604(10) 0.37461(7) 0.0222(3) Uani 1 1 d . . . . .
C12 C 0.3050(2) 0.58180(10) 0.46379(7) 0.0211(3) Uani 1 1 d . . . . .
C13 C 0.2848(2) 0.60673(11) 0.52520(7) 0.0248(3) Uani 1 1 d . . . . .
H13 H 0.174347 0.588392 0.544625 0.030 Uiso 1 1 calc R . . . .
C14 C 0.4313(2) 0.65919(11) 0.55693(7) 0.0256(3) Uani 1 1 d . . . . .
H14 H 0.418785 0.676051 0.598193 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5988(2) 0.68778(10) 0.52861(7) 0.0231(3) Uani 1 1 d . . . . .
C16 C 0.6143(2) 0.66186(10) 0.46700(6) 0.0209(3) Uani 1 1 d . . . . .
H16 H 0.724840 0.680275 0.447633 0.025 Uiso 1 1 calc R . . . .
C17 C 0.4677(2) 0.60858(10) 0.43306(6) 0.0187(3) Uani 1 1 d . . . . .
C18 C 0.7564(3) 0.74606(12) 0.56402(7) 0.0290(4) Uani 1 1 d . . . . .
H18A H 0.876676 0.738686 0.544663 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.773033 0.723110 0.606140 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.719941 0.813499 0.563817 0.044 Uiso 1 1 calc GR . . . .


_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
P1 F1 1.6048(9) . ?
P1 F2 1.5832(10) . ?
P1 F3 1.5955(9) . ?
P1 F4 1.6055(9) . ?
P1 F5 1.5922(10) . ?
P1 F6 1.5980(9) . ?
O1 C11 1.3649(18) . ?
O1 C12 1.3823(18) . ?
O2 C11 1.2155(18) . ?
N1 N2 1.3664(18) . ?
N1 C1 1.3092(18) . ?
N1 C3 1.4664(18) . ?
N2 C2 1.3014(19) . ?
N3 C1 1.3382(19) . ?
N3 C2 1.368(2) . ?
N3 C8 1.4691(17) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.511(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.5222(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.519(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.516(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.5031(19) . ?
C9 C10 1.344(2) . ?
C9 C17 1.4547(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.448(2) . ?
C12 C13 1.385(2) . ?
C12 C17 1.393(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(2) . ?
C15 C16 1.388(2) . ?
C15 C18 1.507(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.405(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
F1 P1 F4 179.47(5) . . ?
F2 P1 F1 90.17(5) . . ?
F2 P1 F3 90.01(6) . . ?
F2 P1 F4 90.29(6) . . ?
F2 P1 F5 179.97(8) . . ?
F2 P1 F6 90.07(6) . . ?
F3 P1 F1 90.42(5) . . ?
F3 P1 F4 89.85(5) . . ?
F3 P1 F6 179.85(6) . . ?
F5 P1 F1 89.81(5) . . ?
F5 P1 F3 89.97(6) . . ?
F5 P1 F4 89.74(6) . . ?
F5 P1 F6 89.95(6) . . ?
F6 P1 F1 89.45(5) . . ?
F6 P1 F4 90.27(5) . . ?
C11 O1 C12 121.62(11) . . ?
N2 N1 C3 121.31(12) . . ?
C1 N1 N2 111.55(12) . . ?
C1 N1 C3 127.12(13) . . ?
C2 N2 N1 103.78(12) . . ?
C1 N3 C2 105.77(12) . . ?
C1 N3 C8 125.41(12) . . ?
C2 N3 C8 128.47(12) . . ?
N1 C1 N3 107.27(13) . . ?
N1 C1 H1 126.4 . . ?
N3 C1 H1 126.4 . . ?
N2 C2 N3 111.64(13) . . ?
N2 C2 H2 124.2 . . ?
N3 C2 H2 124.2 . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 112.13(12) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5 110.67(12) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.57(12) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.88(13) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 108.6 . . ?
N3 C8 H8B 108.6 . . ?
N3 C8 C9 114.69(11) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 123.31(12) . . ?
C10 C9 C17 119.83(13) . . ?
C17 C9 C8 116.86(12) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.39(13) . . ?
C11 C10 H10 119.3 . . ?
O1 C11 C10 118.04(12) . . ?
O2 C11 O1 116.33(12) . . ?
O2 C11 C10 125.63(13) . . ?
O1 C12 C13 116.51(12) . . ?
O1 C12 C17 121.29(12) . . ?
C13 C12 C17 122.20(13) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.75(13) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.64(13) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C18 120.74(13) . . ?
C16 C15 C14 118.18(14) . . ?
C16 C15 C18 121.08(13) . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.83(13) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C9 117.71(13) . . ?
C12 C17 C16 117.39(13) . . ?
C16 C17 C9 124.88(13) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1843212'
_audit_update_record             
;
2018-11-25 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2017-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Ag N6 O4, F6 P'
_chemical_formula_sum            'C30 H30 Ag F6 N6 O4 P'
_chemical_formula_weight         791.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ag1 P1 F6 N6 O4 C30 H30'
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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.7646(4)
_cell_length_b                   24.7871(8)
_cell_length_c                   13.8342(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.682(4)
_cell_angle_gamma                90
_cell_volume                     3475.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.2230
_cell_measurement_theta_min      3.9570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10096
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.430
_diffrn_reflns_theta_min         3.534
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  28.00   1.00   49.48    --  -11.62 -19.00 -30.00  119
  2  ω     53.00  82.00   1.00   49.48    --    9.90-179.00-120.00   29
  3  ω    -73.00 -34.00   1.00   49.48    --    9.90-179.00   0.00   39
  4  ω    -78.00 -51.00   1.00   49.48    --  -11.62-179.00 -90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0380083000
_diffrn_orient_matrix_UB_12      0.0176694000
_diffrn_orient_matrix_UB_13      -0.0192441000
_diffrn_orient_matrix_UB_21      -0.0379058000
_diffrn_orient_matrix_UB_22      -0.0074541000
_diffrn_orient_matrix_UB_23      -0.0508855000
_diffrn_orient_matrix_UB_31      -0.0448894000
_diffrn_orient_matrix_UB_32      0.0212447000
_diffrn_orient_matrix_UB_33      -0.0018403000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3011
_reflns_number_total             4118
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+2.8734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1233
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C10(H10), C11(H11), C13(H13)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.000000 0.15618(2) 0.250000 0.06318(15) Uani 1 2 d S T P . .
O1 O 0.4863(3) 0.14706(12) 0.6197(3) 0.0987(9) Uani 1 1 d . . . . .
N1 N -0.1454(3) 0.19185(11) 0.3967(2) 0.0732(8) Uani 1 1 d . . . . .
N2 N -0.1530(4) 0.18693(14) 0.4930(3) 0.0902(10) Uani 1 1 d . . . . .
N3 N -0.0117(2) 0.13027(10) 0.46686(18) 0.0555(6) Uani 1 1 d . . . . .
C1 C -0.0598(3) 0.15824(11) 0.3781(2) 0.0570(7) Uani 1 1 d . . . . .
C2 C -0.0703(4) 0.14917(15) 0.5335(3) 0.0778(10) Uani 1 1 d . . . . .
H2 H -0.052634 0.136308 0.599948 0.093 Uiso 1 1 calc R . . . .
C3 C -0.2230(5) 0.23407(19) 0.3283(4) 0.1064(15) Uani 1 1 d . . . . .
H3A H -0.253849 0.259451 0.368515 0.128 Uiso 1 1 calc R . . . .
H3B H -0.165987 0.253561 0.299002 0.128 Uiso 1 1 calc R . . . .
C4 C -0.3280(9) 0.2150(4) 0.2511(9) 0.274(7) Uani 1 1 d . . . . .
H4A H -0.351263 0.240134 0.195009 0.411 Uiso 1 1 calc GR . . . .
H4B H -0.401280 0.210563 0.275126 0.411 Uiso 1 1 calc GR . . . .
H4C H -0.305987 0.180869 0.228433 0.411 Uiso 1 1 calc GR . . . .
C5 C 0.0903(3) 0.08893(12) 0.4890(2) 0.0553(7) Uani 1 1 d . . . . .
H5A H 0.083633 0.070335 0.425728 0.066 Uiso 1 1 calc R . . . .
H5B H 0.074527 0.062675 0.535537 0.066 Uiso 1 1 calc R . . . .
C6 C 0.2270(3) 0.11057(12) 0.5355(2) 0.0569(7) Uani 1 1 d . . . . .
C7 C 0.2544(4) 0.16345(14) 0.5432(3) 0.0820(11) Uani 1 1 d . . . . .
H7 H 0.185257 0.187887 0.518871 0.098 Uiso 1 1 calc R . . . .
C8 C 0.3871(5) 0.18394(19) 0.5878(5) 0.1094(16) Uani 1 1 d . . . . .
C9 C 0.4625(4) 0.09216(16) 0.6131(3) 0.0722(9) Uani 1 1 d . . . . .
C10 C 0.5706(4) 0.0585(2) 0.6491(3) 0.0832(11) Uani 1 1 d . . . . .
H10 H 0.655172 0.072861 0.676111 0.100 Uiso 1 1 calc R . . . .
C11 C 0.5520(4) 0.00411(19) 0.6445(3) 0.0796(10) Uani 1 1 d . . . . .
H11 H 0.624685 -0.018619 0.668268 0.096 Uiso 1 1 calc R . . . .
C12 C 0.4270(4) -0.01801(15) 0.6053(2) 0.0703(9) Uani 1 1 d . . . . .
C13 C 0.3200(3) 0.01626(13) 0.5695(2) 0.0592(7) Uani 1 1 d . . . . .
H13 H 0.235733 0.001586 0.542918 0.071 Uiso 1 1 calc R . . . .
C14 C 0.3346(3) 0.07241(13) 0.5720(2) 0.0573(7) Uani 1 1 d . . . . .
C15 C 0.4062(5) -0.07813(17) 0.6027(4) 0.0974(13) Uani 1 1 d . . . . .
H15A H 0.371745 -0.088292 0.655665 0.146 Uiso 1 1 calc GR . . . .
H15B H 0.488861 -0.096098 0.613674 0.146 Uiso 1 1 calc GR . . . .
H15C H 0.344835 -0.088351 0.537022 0.146 Uiso 1 1 calc GR . . . .
O2 O 0.4163(4) 0.23082(15) 0.5973(4) 0.172(2) Uani 1 1 d . . . A 3
P1 P 0.000000 0.02894(5) 0.750000 0.0579(3) Uani 1 2 d S T P . .
F1 F -0.0936(3) 0.07425(12) 0.7655(2) 0.1191(10) Uani 1 1 d . . . . .
F2 F 0.0821(3) 0.02987(11) 0.86841(17) 0.1058(8) Uani 1 1 d . . . . .
F3 F 0.0927(3) -0.01643(14) 0.7361(3) 0.1473(13) 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 C1 2.080(3) . ?
Ag1 C1 2.080(3) 2 ?
O1 C8 1.362(6) . ?
O1 C9 1.382(5) . ?
N1 N2 1.367(4) . ?
N1 C1 1.330(4) . ?
N1 C3 1.468(5) . ?
N2 C2 1.283(5) . ?
N3 C1 1.352(4) . ?
N3 C2 1.364(4) . ?
N3 C5 1.457(4) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.352(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.493(4) . ?
C6 C7 1.340(4) . ?
C6 C14 1.448(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.444(6) . ?
C8 O2 1.199(5) . ?
C9 C10 1.381(5) . ?
C9 C14 1.390(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(6) . ?
C12 C13 1.382(5) . ?
C12 C15 1.506(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
P1 F1 1.571(3) 2_556 ?
P1 F1 1.571(3) . ?
P1 F2 1.578(2) 2_556 ?
P1 F2 1.578(2) . ?
P1 F3 1.558(3) 2_556 ?
P1 F3 1.558(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 C1 177.18(15) . 2 ?
O2 C8 O1 117.8(4) . . ?
C8 O1 C9 122.2(3) . . ?
N2 N1 C3 119.0(3) . . ?
O2 C8 C7 125.0(5) . . ?
C1 N1 N2 113.9(3) . . ?
C1 N1 C3 127.0(3) . . ?
C2 N2 N1 103.3(3) . . ?
C1 N3 C2 108.3(3) . . ?
C1 N3 C5 125.6(3) . . ?
C2 N3 C5 126.0(3) . . ?
N1 C1 Ag1 127.9(2) . . ?
N1 C1 N3 102.9(3) . . ?
N3 C1 Ag1 128.8(2) . . ?
N2 C2 N3 111.5(3) . . ?
N2 C2 H2 124.3 . . ?
N3 C2 H2 124.3 . . ?
N1 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 N1 113.8(5) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 108.8 . . ?
N3 C5 H5B 108.8 . . ?
N3 C5 C6 113.7(2) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 C14 118.8(3) . . ?
C14 C6 C5 118.2(3) . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.5(4) . . ?
C8 C7 H7 118.7 . . ?
O1 C8 C7 117.2(4) . . ?
O1 C9 C14 120.6(3) . . ?
C10 C9 O1 117.1(3) . . ?
C10 C9 C14 122.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(4) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C15 121.2(4) . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 C15 120.1(4) . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 121.9(3) . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C6 118.6(3) . . ?
C9 C14 C13 116.6(3) . . ?
C13 C14 C6 124.8(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 P1 F1 88.7(3) . 2_556 ?
F1 P1 F2 88.33(15) . 2_556 ?
F1 P1 F2 88.33(15) 2_556 . ?
F1 P1 F2 90.48(14) 2_556 2_556 ?
F1 P1 F2 90.48(14) . . ?
F2 P1 F2 178.3(2) 2_556 . ?
F3 P1 F1 91.9(2) . 2_556 ?
F3 P1 F1 179.1(2) . . ?
F3 P1 F1 91.9(2) 2_556 . ?
F3 P1 F1 179.1(2) 2_556 2_556 ?
F3 P1 F2 88.89(17) . . ?
F3 P1 F2 92.32(18) . 2_556 ?
F3 P1 F2 92.32(18) 2_556 . ?
F3 P1 F2 88.89(17) 2_556 2_556 ?
F3 P1 F3 87.6(3) . 2_556 ?

####################################################################### 
# 
# 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_g3b4
_database_code_depnum_ccdc_archive 'CCDC 1843214'
_audit_update_record             
;
2018-11-25 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_audit_creation_date             2018-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H34 Ag N6 O4, F6 P'
_chemical_formula_sum            'C34 H34 Ag F6 N6 O4 P'
_chemical_formula_weight         843.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H38 N6 O4 Ag1 P1 F6'
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'
Ag Ag -0.8971 1.1015 '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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4308(4)
_cell_length_b                   11.7701(6)
_cell_length_c                   11.9184(6)
_cell_angle_alpha                112.305(5)
_cell_angle_beta                 103.143(4)
_cell_angle_gamma                96.021(4)
_cell_volume                     917.74(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4419
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.7340
_cell_measurement_theta_min      4.0790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.397
_diffrn_reflns_theta_min         3.424
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  86.00   1.00    1.39    --    9.75  77.00  60.00  109
  2  ω    -40.00  61.00   1.00    1.39    --  -11.78  57.00 -60.00  101
  3  ω    -85.00  16.00   1.00    1.39    --  -11.78 -57.00 150.00  101
  4  ω     -4.00  21.00   1.00    1.39    --    9.75 -99.00  60.00   25
  5  ω   -100.00 -34.00   1.00    1.39    --  -11.78-179.00  60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564593000
_diffrn_orient_matrix_UB_12      -0.0188754000
_diffrn_orient_matrix_UB_13      -0.0417141000
_diffrn_orient_matrix_UB_21      0.0227266000
_diffrn_orient_matrix_UB_22      0.0625190000
_diffrn_orient_matrix_UB_23      0.0060854000
_diffrn_orient_matrix_UB_31      0.0797332000
_diffrn_orient_matrix_UB_32      0.0133416000
_diffrn_orient_matrix_UB_33      0.0523630000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3427
_reflns_number_total             4326
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+0.1125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=1-FVAR(1)
 Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=
 Sof(H17F)=Sof(H17D)=Sof(H17E)=FVAR(1)
 Sof(F1)=1-FVAR(2)
 Sof(F1A)=FVAR(2)
 Sof(F3)=1-FVAR(3)
 Sof(F3A)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C14(H14A,H14B), C14(H14C,H14D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C9(H9), C11(H11), C15(H15), C16(H16), C15A(H15A),
 C16A(H16A)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C17A(H17F,H17D,H17E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500000 0.500000 0.000000 0.05349(14) Uani 1 2 d S T P . .
O1 O 0.1035(3) 0.8677(2) 0.2539(2) 0.0602(5) Uani 1 1 d . . . . .
O2 O -0.1255(3) 0.7055(3) 0.1991(3) 0.0790(7) Uani 1 1 d . . . . .
N1 N 0.3954(3) 0.3295(2) 0.1296(2) 0.0452(5) Uani 1 1 d . . . . .
N2 N 0.3659(3) 0.3271(2) 0.2387(3) 0.0546(6) Uani 1 1 d . . . . .
N3 N 0.4547(3) 0.5190(2) 0.2594(2) 0.0404(5) Uani 1 1 d . . . . .
C1 C 0.4496(3) 0.4453(2) 0.1392(2) 0.0415(6) Uani 1 1 d . . . . .
C2 C 0.4028(4) 0.4442(3) 0.3146(3) 0.0516(7) Uani 1 1 d . . . . .
H2 H 0.394856 0.473950 0.397277 0.062 Uiso 1 1 calc R . . . .
C3 C 0.5215(4) 0.6551(2) 0.3191(3) 0.0448(6) Uani 1 1 d . . . . .
H3A H 0.624583 0.676583 0.288454 0.054 Uiso 1 1 calc R . . . .
H3B H 0.571139 0.681943 0.409861 0.054 Uiso 1 1 calc R . . . .
C4 C 0.3713(4) 0.7263(2) 0.2944(2) 0.0403(6) Uani 1 1 d . . . . .
C5 C 0.1859(4) 0.6757(3) 0.2529(3) 0.0503(7) Uani 1 1 d . . . . .
H5 H 0.147812 0.591779 0.236596 0.060 Uiso 1 1 calc R . . . .
C6 C 0.0430(4) 0.7448(3) 0.2323(3) 0.0582(8) Uani 1 1 d . . . . .
C7 C 0.2934(4) 0.9225(3) 0.2946(3) 0.0467(6) Uani 1 1 d . . . . .
C8 C 0.3387(5) 1.0462(3) 0.3102(3) 0.0557(7) Uani 1 1 d . . . . .
H8 H 0.243857 1.088462 0.294085 0.067 Uiso 1 1 calc R . . . .
C9 C 0.5249(5) 1.1048(3) 0.3495(3) 0.0539(7) Uani 1 1 d . . . . .
H9 H 0.555575 1.187537 0.359917 0.065 Uiso 1 1 calc R . . . .
C10 C 0.6699(4) 1.0439(3) 0.3742(3) 0.0482(6) Uani 1 1 d . . . . .
C11 C 0.6202(4) 0.9207(2) 0.3581(2) 0.0446(6) Uani 1 1 d . . . . .
H11 H 0.715429 0.878958 0.374823 0.053 Uiso 1 1 calc R . . . .
C12 C 0.4320(4) 0.8572(2) 0.3176(2) 0.0404(6) Uani 1 1 d . . . . .
C13 C 0.8742(5) 1.1083(3) 0.4153(4) 0.0686(9) Uani 1 1 d . . . . .
H13A H 0.903233 1.177113 0.497123 0.103 Uiso 1 1 calc GR . . . .
H13B H 0.897125 1.139466 0.355031 0.103 Uiso 1 1 calc GR . . . .
H13C H 0.952751 1.049539 0.419941 0.103 Uiso 1 1 calc GR . . . .
C14 C 0.3778(4) 0.2111(3) 0.0217(3) 0.0595(8) Uani 1 1 d . . . . .
H14A H 0.344468 0.223894 -0.055523 0.071 Uiso 0.60(2) 1 calc R . . A 1
H14B H 0.275506 0.149215 0.016645 0.071 Uiso 0.60(2) 1 calc R . . A 1
H14C H 0.287512 0.208718 -0.052527 0.071 Uiso 0.40(2) 1 calc R . . A 2
H14D H 0.328581 0.141871 0.039145 0.071 Uiso 0.40(2) 1 calc R . . A 2
C15 C 0.5509(16) 0.1614(13) 0.0294(15) 0.097(4) Uani 0.60(2) 1 d . . . A 1
H15 H 0.535825 0.086801 -0.041014 0.117 Uiso 0.60(2) 1 calc R . . A 1
C16 C 0.7119(11) 0.1918(10) 0.1040(8) 0.074(3) Uani 0.60(2) 1 d . . . A 1
H16 H 0.726243 0.238220 0.189575 0.089 Uiso 0.60(2) 1 calc R . . A 1
C17 C 0.8893(16) 0.1582(18) 0.0651(16) 0.098(4) Uani 0.60(2) 1 d . . . A 1
H17A H 0.855743 0.077463 -0.005620 0.148 Uiso 0.60(2) 1 calc GR . . A 1
H17B H 0.980398 0.155500 0.135003 0.148 Uiso 0.60(2) 1 calc GR . . A 1
H17C H 0.942743 0.220526 0.041467 0.148 Uiso 0.60(2) 1 calc GR . . A 1
C15A C 0.559(2) 0.1939(12) -0.0061(11) 0.045(3) Uani 0.40(2) 1 d . . . A 2
H15A H 0.541504 0.132993 -0.087385 0.054 Uiso 0.40(2) 1 calc R . . A 2
C16A C 0.7285(17) 0.2392(16) 0.0504(18) 0.088(6) Uani 0.40(2) 1 d . . . A 2
H16A H 0.756296 0.326110 0.078679 0.106 Uiso 0.40(2) 1 calc R . . A 2
C17A C 0.896(5) 0.191(4) 0.084(4) 0.23(2) Uani 0.40(2) 1 d . . . A 2
H17F H 1.006164 0.257997 0.121844 0.351 Uiso 0.40(2) 1 calc GR . . A 2
H17D H 0.909854 0.126625 0.009414 0.351 Uiso 0.40(2) 1 calc GR . . A 2
H17E H 0.883142 0.156062 0.143663 0.351 Uiso 0.40(2) 1 calc GR . . A 2
P1 P 0.000000 0.500000 0.500000 0.0539(3) Uani 1 2 d S T P . .
F2 F 0.1888(3) 0.5939(2) 0.5283(3) 0.1109(9) Uani 1 1 d . . . . .
F1 F -0.1290(18) 0.589(2) 0.483(3) 0.162(10) Uani 0.40(3) 1 d . . . B 6
F1A F -0.0972(18) 0.6115(7) 0.5488(18) 0.119(5) Uani 0.60(3) 1 d . . . B 7
F3 F -0.030(3) 0.438(3) 0.3585(15) 0.189(13) Uani 0.41(3) 1 d . . . B 8
F3A F -0.042(2) 0.504(2) 0.3705(15) 0.159(7) Uani 0.59(3) 1 d . . . B 9


_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 C1 2.085(3) . ?
Ag1 C1 2.085(3) 2_665 ?
C15A H15A 0.9300 . ?
C15A C16A 1.232(18) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.46(4) . ?
C17A H17F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
O1 C6 1.374(4) . ?
O1 C7 1.380(3) . ?
O2 C6 1.205(4) . ?
N1 N2 1.376(3) . ?
N1 C1 1.335(3) . ?
N1 C14 1.462(4) . ?
N2 C2 1.287(4) . ?
N3 C1 1.354(3) . ?
N3 C2 1.356(3) . ?
N3 C3 1.458(3) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.506(4) . ?
C4 C5 1.338(4) . ?
C4 C12 1.458(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.436(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.387(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(4) . ?
C10 C11 1.385(4) . ?
C10 C13 1.503(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C15 1.467(12) . ?
C14 C15A 1.477(14) . ?
P1 F2 1.575(2) 2_566 ?
P1 F2 1.575(2) . ?
P1 F1 1.532(14) 2_566 ?
P1 F1 1.532(14) . ?
P1 F1A 1.547(7) . ?
P1 F1A 1.547(7) 2_566 ?
P1 F3 1.513(15) . ?
P1 F3 1.513(15) 2_566 ?
P1 F3A 1.524(9) . ?
P1 F3A 1.524(9) 2_566 ?

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
C1 Ag1 C1 180.0 . 2_665 ?
C16A C15A C14 136.6(11) . . ?
C6 O1 C7 121.4(2) . . ?
N2 N1 C14 119.4(2) . . ?
C16A C15A H15A 111.7 . . ?
C17A C16A H16A 112.0 . . ?
C1 N1 N2 113.5(2) . . ?
C1 N1 C14 127.0(2) . . ?
C2 N2 N1 103.2(2) . . ?
C1 N3 C2 108.6(2) . . ?
C1 N3 C3 123.9(2) . . ?
C2 N3 C3 127.3(2) . . ?
C15A C16A H16A 112.0 . . ?
C15A C16A C17A 136(2) . . ?
C16A C17A H17F 109.5 . . ?
H17F C17A H17D 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N1 C1 Ag1 128.49(19) . . ?
N1 C1 N3 103.0(2) . . ?
N3 C1 Ag1 128.42(18) . . ?
N2 C2 N3 111.7(3) . . ?
N2 C2 H2 124.1 . . ?
N3 C2 H2 124.1 . . ?
N3 C3 H3A 108.8 . . ?
N3 C3 H3B 108.8 . . ?
H17F C17A H17E 109.5 . . ?
H14A C14 H14B 107.7 . . ?
H14C C14 H14D 107.8 . . ?
N3 C3 C4 113.9(2) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C5 C4 C3 123.3(2) . . ?
C5 C4 C12 118.6(3) . . ?
C12 C4 C3 118.0(2) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(3) . . ?
C6 C5 H5 118.4 . . ?
F3 P1 F2 94.8(9) . . ?
F1 P1 F2 94.9(6) 2_566 2_566 ?
F1A P1 F2 90.5(3) . . ?
F1A P1 F2 89.5(3) 2_566 . ?
F3 P1 F2 85.2(9) 2_566 . ?
F3 P1 F2 85.2(9) . 2_566 ?
F3A P1 F2 83.3(6) . . ?
F1A P1 F2 90.5(3) 2_566 2_566 ?
F1 P1 F2 94.9(6) . . ?
F1 P1 F2 85.1(6) 2_566 . ?
F3 P1 F2 94.8(9) 2_566 2_566 ?
F3A P1 F2 83.3(6) 2_566 2_566 ?
O1 C6 C5 117.1(3) . . ?
O2 C6 O1 116.8(3) . . ?
O2 C6 C5 126.1(3) . . ?
F3A P1 F2 96.7(6) . 2_566 ?
F1 P1 F2 85.1(6) . 2_566 ?
O1 C7 C8 116.5(3) . . ?
O1 C7 C12 121.7(2) . . ?
C12 C7 C8 121.7(3) . . ?
C7 C8 H8 120.5 . . ?
F1A P1 F2 89.5(3) . 2_566 ?
C9 C8 C7 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
F3A P1 F2 96.7(6) 2_566 . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C13 121.4(3) . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C13 120.7(3) . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(3) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C4 117.9(2) . . ?
C7 C12 C11 117.5(2) . . ?
C11 C12 C4 124.6(2) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
N1 C14 H14C 109.0 . . ?
N1 C14 H14D 109.0 . . ?
N1 C14 C15 113.4(5) . . ?
N1 C14 C15A 112.8(5) . . ?
F2 P1 F2 180.0 2_566 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.873
