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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b_1
_database_code_depnum_ccdc_archive 'CCDC 1996937'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 Ag N4, F6 P, C7 H8'
_chemical_formula_sum            'C21 H28 Ag F6 N4 P'
_chemical_formula_weight         589.31
_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 0.0033 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'
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                   10.4171(6)
_cell_length_b                   10.7634(5)
_cell_length_c                   11.4213(7)
_cell_angle_alpha                100.440(4)
_cell_angle_beta                 108.085(5)
_cell_angle_gamma                94.085(4)
_cell_volume                     1185.99(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    120.00(13)
_cell_measurement_theta_max      27.5730
_cell_measurement_theta_min      2.3050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 0 -13 0.0279
4 0 13 0.0279
-1 14 3 0.0207
4 -14 7 0.0183
-15 2 6 0.0370
15 0 -6 0.0462
2 -15 0 0.0181
-2 15 0 0.0214
7 13 -5 0.0361

_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.039
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9938 0.0040 -12.9881 0.0734 -0.9987 -0.0244
3.9938 -0.0040 12.9881 -0.0734 0.9987 0.0244
-0.9963 13.9801 3.0013 -0.0369 0.3401 0.9359
3.9916 -13.9832 6.9895 -0.0148 0.4252 -0.9167
-14.9810 2.0011 5.9873 0.9830 -0.1406 0.2514
14.9814 -0.0039 -5.9865 -1.0028 0.1665 -0.1203
1.9945 -14.9797 -0.0044 0.0251 -0.1197 -0.9964
-1.9945 14.9797 0.0044 -0.0251 0.1197 0.9964
6.9941 12.9804 -4.9868 -0.6256 0.1022 0.7876

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00   3.00   1.00   40.00    --  -18.29 -57.00-150.00   90
  2  ω    -88.00  12.00   1.00   40.00    --  -18.29 -77.00 120.00  100
  3  ω    -77.00  -3.00   1.00   40.00    --  -18.29 127.00 -63.00   74
  4  ω    -39.00  51.00   1.00   40.00    --  -18.29  57.00  90.00   90
  5  ω    -91.00  26.00   1.00   40.00    --  -18.29 -19.00 -90.00  117
  6  ω    -95.00 -34.00   1.00   40.00    --  -18.29 178.00 120.00   61
  7  ω     -2.00  25.00   1.00   40.00    --   19.07  57.00  90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0616238000
_diffrn_orient_matrix_UB_12      -0.0098841000
_diffrn_orient_matrix_UB_13      0.0132954000
_diffrn_orient_matrix_UB_21      0.0372652000
_diffrn_orient_matrix_UB_22      0.0129352000
_diffrn_orient_matrix_UB_23      0.0654365000
_diffrn_orient_matrix_UB_31      -0.0064612000
_diffrn_orient_matrix_UB_32      0.0656523000
_diffrn_orient_matrix_UB_33      0.0038855000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4096
_reflns_number_total             5174
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.039
_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)+(0.0378P)²+1.2345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(P61)=Sof(F62)=Sof(F63)=Sof(F64)=Sof(F65)=Sof(F66)=Sof(F67)=Sof(C111)=
 Sof(C116)=Sof(H116)=Sof(C115)=Sof(H115)=Sof(C114)=Sof(H114)=Sof(C113)=
 Sof(H113)=Sof(C112)=Sof(H112)=Sof(C117)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(1)
 Sof(P51)=Sof(F52)=Sof(F53)=Sof(F54)=Sof(F55)=Sof(F56)=Sof(F57)=Sof(C103)=
 Sof(H103)=Sof(C102)=Sof(H102)=Sof(C101)=Sof(C106)=Sof(H106)=Sof(C105)=
 Sof(H105)=Sof(C104)=Sof(H104)=Sof(C107)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
3.a Free rotating group:
 P51(F52,F53,F54,F55,F56,F57), P61(F62,F63,F64,F65,F66,F67)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16),
 C103(H103), C102(H102), C106(H106), C105(H105), C104(H104), C116(H116),
 C115(H115), C114(H114), C113(H113), C112(H112)
3.c Fitted hexagon refined as free rotating group:
 C103(C102,C101,C106,C105,C104), C111(C116,C115,C114,C113,C112)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C107(H10A,H10B,H10C), C117(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.53047(3) 0.48125(3) 0.25878(3) 0.03348(10) Uani 1 1 d . . . . .
P51 P 0.82861(18) 0.20015(18) 0.21466(18) 0.0275(6) Uani 0.556(3) 1 d . . P A 1
F52 F 0.7666(3) 0.3171(3) 0.2809(3) 0.0511(19) Uani 0.556(3) 1 d G . P A 1
F53 F 0.8906(3) 0.0831(2) 0.1484(3) 0.0566(14) Uani 0.556(3) 1 d G . P A 1
F54 F 0.9732(2) 0.2912(2) 0.2526(3) 0.0517(14) Uani 0.556(3) 1 d G . P A 1
F55 F 0.7760(3) 0.2459(3) 0.0815(2) 0.0568(14) Uani 0.556(3) 1 d G . P A 1
F56 F 0.6840(2) 0.1091(3) 0.1767(3) 0.0495(14) Uani 0.556(3) 1 d G . P A 1
F57 F 0.8812(3) 0.1544(3) 0.3478(2) 0.0593(15) Uani 0.556(3) 1 d G . P A 1
P61 P 0.8468(2) 0.1987(2) 0.2529(2) 0.0255(8) Uani 0.444(3) 1 d . . P A 2
F62 F 0.9630(3) 0.2947(3) 0.3705(3) 0.0444(15) Uani 0.444(3) 1 d G . P A 2
F63 F 0.7305(4) 0.1027(4) 0.1353(3) 0.0518(18) Uani 0.444(3) 1 d G . P A 2
F64 F 0.7421(4) 0.3042(4) 0.2514(4) 0.050(2) Uani 0.444(3) 1 d G . P A 2
F65 F 0.9020(5) 0.2598(4) 0.1544(4) 0.078(2) Uani 0.444(3) 1 d G . P A 2
F66 F 0.9514(4) 0.0932(3) 0.2544(4) 0.066(2) Uani 0.444(3) 1 d G . P A 2
F67 F 0.7915(4) 0.1375(4) 0.3514(3) 0.0585(19) Uani 0.444(3) 1 d G . P A 2
N1 N 0.5907(3) 0.5923(3) 0.1465(3) 0.0308(7) Uani 1 1 d . . . . .
N7 N 0.7156(3) 0.8221(3) -0.0676(3) 0.0332(7) Uani 1 1 d . . . . .
N11 N 0.4682(3) 0.3748(3) 0.3732(3) 0.0250(6) Uani 1 1 d . . . . .
N17 N 0.3387(3) 0.1541(3) 0.5916(3) 0.0422(8) Uani 1 1 d . . . . .
C2 C 0.5076(4) 0.6650(3) 0.0818(4) 0.0349(9) Uani 1 1 d . . . . .
H2 H 0.4196 0.6626 0.0858 0.042 Uiso 1 1 calc R . . . .
C3 C 0.5432(4) 0.7417(3) 0.0109(4) 0.0311(8) Uani 1 1 d . . . . .
H3 H 0.4805 0.7894 -0.0313 0.037 Uiso 1 1 calc R . . . .
C4 C 0.6757(4) 0.7487(3) 0.0018(3) 0.0261(7) Uani 1 1 d . . . . .
C5 C 0.7622(4) 0.6715(3) 0.0695(3) 0.0293(8) Uani 1 1 d . . . . .
H5 H 0.8510 0.6718 0.0681 0.035 Uiso 1 1 calc R . . . .
C6 C 0.7166(4) 0.5970(3) 0.1362(4) 0.0325(8) Uani 1 1 d . . . . .
H6 H 0.7757 0.5459 0.1775 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6238(5) 0.9029(4) -0.1329(4) 0.0433(10) Uani 1 1 d . . . . .
H8A H 0.5361 0.8538 -0.1785 0.065 Uiso 1 1 calc GR . . . .
H8B H 0.6606 0.9350 -0.1906 0.065 Uiso 1 1 calc GR . . . .
H8C H 0.6144 0.9731 -0.0723 0.065 Uiso 1 1 calc GR . . . .
C9 C 0.8581(4) 0.8414(5) -0.0603(4) 0.0510(12) Uani 1 1 d . . . . .
H9A H 0.9123 0.8881 0.0224 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.8668 0.8885 -0.1219 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.8889 0.7601 -0.0768 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.3388(4) 0.3629(3) 0.3739(3) 0.0281(8) Uani 1 1 d . . . . .
H12 H 0.2773 0.4052 0.3228 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2920(4) 0.2934(4) 0.4440(3) 0.0315(8) Uani 1 1 d . . . . .
H13 H 0.2013 0.2896 0.4401 0.038 Uiso 1 1 calc R . . . .
C14 C 0.3815(4) 0.2266(3) 0.5229(3) 0.0279(8) Uani 1 1 d . . . . .
C15 C 0.5178(3) 0.2419(3) 0.5241(3) 0.0244(7) Uani 1 1 d . . . . .
H15 H 0.5826 0.2030 0.5759 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5547(3) 0.3129(3) 0.4501(3) 0.0242(7) Uani 1 1 d . . . . .
H16 H 0.6450 0.3195 0.4523 0.029 Uiso 1 1 calc R . . . .
C18 C 0.1988(4) 0.1487(5) 0.5935(4) 0.0600(14) Uani 1 1 d . . . . .
H18A H 0.1819 0.2328 0.6247 0.090 Uiso 1 1 calc GR . . . .
H18B H 0.1861 0.0936 0.6475 0.090 Uiso 1 1 calc GR . . . .
H18C H 0.1366 0.1162 0.5096 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.4324(4) 0.0806(4) 0.6660(4) 0.0473(11) Uani 1 1 d . . . . .
H19A H 0.4636 0.0210 0.6110 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.3862 0.0352 0.7095 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.5091 0.1374 0.7262 0.071 Uiso 1 1 calc GR . . . .
C103 C 0.8402(6) 0.1455(4) 0.7336(5) 0.0312(16) Uani 0.556(3) 1 d . . P A 1
H103 H 0.8216 0.0570 0.7128 0.037 Uiso 0.556(3) 1 calc R . P A 1
C102 C 0.8781(5) 0.2108(6) 0.6524(4) 0.0273(15) Uani 0.556(3) 1 d G . P A 1
H102 H 0.8849 0.1659 0.5774 0.033 Uiso 0.556(3) 1 calc R . P A 1
C101 C 0.9060(6) 0.3431(6) 0.6834(5) 0.0211(19) Uani 0.556(3) 1 d G . P A 1
C106 C 0.8959(6) 0.4101(4) 0.7955(5) 0.0302(18) Uani 0.556(3) 1 d G . P A 1
H106 H 0.9145 0.4987 0.8162 0.036 Uiso 0.556(3) 1 calc R . P A 1
C105 C 0.8579(9) 0.3449(5) 0.8767(5) 0.029(2) Uani 0.556(3) 1 d G . P A 1
H105 H 0.8512 0.3898 0.9517 0.034 Uiso 0.556(3) 1 calc R . P A 1
C104 C 0.8301(8) 0.2126(5) 0.8457(5) 0.030(2) Uani 0.556(3) 1 d G . P A 1
H104 H 0.8047 0.1690 0.9000 0.036 Uiso 0.556(3) 1 calc R . P A 1
C107 C 0.9472(7) 0.4148(6) 0.5946(6) 0.0337(16) Uani 0.556(3) 1 d . . P A 1
H10A H 0.9600 0.3550 0.5271 0.050 Uiso 0.556(3) 1 calc GR . P A 1
H10B H 1.0308 0.4708 0.6401 0.050 Uiso 0.556(3) 1 calc GR . P A 1
H10C H 0.8769 0.4640 0.5604 0.050 Uiso 0.556(3) 1 calc GR . P A 1
C111 C 0.8642(7) 0.2125(6) 0.7177(6) 0.0226(18) Uani 0.444(3) 1 d . . P A 2
C116 C 0.9082(7) 0.3003(8) 0.6581(5) 0.027(3) Uani 0.444(3) 1 d G . P A 2
H116 H 0.9255 0.2722 0.5832 0.032 Uiso 0.444(3) 1 calc R . P A 2
C115 C 0.9263(6) 0.4300(7) 0.7104(6) 0.032(2) Uani 0.444(3) 1 d G . P A 2
H115 H 0.9558 0.4888 0.6705 0.038 Uiso 0.444(3) 1 calc R . P A 2
C114 C 0.9005(9) 0.4719(5) 0.8223(6) 0.029(2) Uani 0.444(3) 1 d G . P A 2
H114 H 0.9126 0.5587 0.8573 0.035 Uiso 0.444(3) 1 calc R . P A 2
C113 C 0.8565(11) 0.3841(7) 0.8819(6) 0.030(3) Uani 0.444(3) 1 d G . P A 2
H113 H 0.8392 0.4121 0.9568 0.036 Uiso 0.444(3) 1 calc R . P A 2
C112 C 0.8384(9) 0.2544(6) 0.8296(7) 0.026(2) Uani 0.444(3) 1 d G . P A 2
H112 H 0.8089 0.1956 0.8695 0.031 Uiso 0.444(3) 1 calc R . P A 2
C117 C 0.8474(10) 0.0703(8) 0.6603(9) 0.041(2) Uani 0.444(3) 1 d . . P A 2
H11A H 0.8332 0.0583 0.5716 0.062 Uiso 0.444(3) 1 calc GR . P A 2
H11B H 0.7703 0.0275 0.6729 0.062 Uiso 0.444(3) 1 calc GR . P A 2
H11C H 0.9281 0.0357 0.7003 0.062 Uiso 0.444(3) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.101(3) . ?
Ag1 N11 2.099(3) . ?
P51 F52 1.6271 . ?
P51 F53 1.6274 . ?
P51 F54 1.6271 . ?
P51 F55 1.6274 . ?
P51 F56 1.6273 . ?
P51 F57 1.6270 . ?
P61 F62 1.6273 . ?
P61 F63 1.6273 . ?
P61 F64 1.6276 . ?
P61 F65 1.6271 . ?
P61 F66 1.6271 . ?
P61 F67 1.6273 . ?
N1 C2 1.348(4) . ?
N1 C6 1.350(4) . ?
N7 C4 1.346(4) . ?
N7 C8 1.462(5) . ?
N7 C9 1.458(5) . ?
N11 C12 1.347(4) . ?
N11 C16 1.354(4) . ?
N17 C14 1.347(4) . ?
N17 C18 1.460(5) . ?
N17 C19 1.463(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(5) . ?
C4 C5 1.416(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(5) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.358(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.417(5) . ?
C14 C15 1.413(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(4) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C103 H103 0.9300 . ?
C103 C102 1.3900 . ?
C103 C104 1.3900 . ?
C102 H102 0.9300 . ?
C102 C101 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.523(7) . ?
C106 H106 0.9300 . ?
C106 C105 1.3900 . ?
C105 H105 0.9300 . ?
C105 C104 1.3900 . ?
C104 H104 0.9300 . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C111 C116 1.3900 . ?
C111 C112 1.3900 . ?
C111 C117 1.526(10) . ?
C116 H116 0.9300 . ?
C116 C115 1.3900 . ?
C115 H115 0.9300 . ?
C115 C114 1.3900 . ?
C114 H114 0.9300 . ?
C114 C113 1.3900 . ?
C113 H113 0.9300 . ?
C113 C112 1.3900 . ?
C112 H112 0.9300 . ?
C117 H11A 0.9600 . ?
C117 H11B 0.9600 . ?
C117 H11C 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
N11 Ag1 N1 178.38(11) . . ?
F52 P51 F53 180.0 . . ?
F52 P51 F55 90.0 . . ?
F52 P51 F56 90.0 . . ?
F53 P51 F55 90.0 . . ?
F54 P51 F52 90.0 . . ?
F54 P51 F53 90.0 . . ?
F54 P51 F55 90.0 . . ?
F54 P51 F56 180.0 . . ?
F56 P51 F53 90.0 . . ?
F56 P51 F55 90.0 . . ?
F57 P51 F52 90.0 . . ?
F57 P51 F53 90.0 . . ?
F57 P51 F54 90.0 . . ?
F57 P51 F55 180.0 . . ?
F57 P51 F56 90.0 . . ?
F62 P61 F64 90.0 . . ?
F62 P61 F67 90.0 . . ?
F63 P61 F62 180.0 . . ?
F63 P61 F64 90.0 . . ?
F63 P61 F67 90.0 . . ?
F65 P61 F62 90.0 . . ?
F65 P61 F63 90.0 . . ?
F65 P61 F64 90.0 . . ?
F65 P61 F67 180.0 . . ?
F66 P61 F62 90.0 . . ?
F66 P61 F63 90.0 . . ?
F66 P61 F64 180.0 . . ?
F66 P61 F65 90.0 . . ?
F66 P61 F67 90.0 . . ?
F67 P61 F64 90.0 . . ?
C2 N1 Ag1 122.4(2) . . ?
C2 N1 C6 115.6(3) . . ?
C6 N1 Ag1 122.0(2) . . ?
C4 N7 C8 120.6(3) . . ?
C4 N7 C9 120.5(3) . . ?
C9 N7 C8 117.9(3) . . ?
C12 N11 Ag1 121.9(2) . . ?
C12 N11 C16 115.7(3) . . ?
C16 N11 Ag1 122.3(2) . . ?
C14 N17 C18 120.5(3) . . ?
C14 N17 C19 120.1(3) . . ?
C18 N17 C19 119.4(3) . . ?
N1 C2 H2 117.7 . . ?
N1 C2 C3 124.7(4) . . ?
C3 C2 H2 117.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
N7 C4 C3 122.2(3) . . ?
N7 C4 C5 122.7(3) . . ?
C3 C4 C5 115.1(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 124.1(3) . . ?
N1 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N11 C12 H12 117.7 . . ?
N11 C12 C13 124.6(3) . . ?
C13 C12 H12 117.7 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
N17 C14 C13 121.9(3) . . ?
N17 C14 C15 122.9(3) . . ?
C15 C14 C13 115.2(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
N11 C16 C15 124.0(3) . . ?
N11 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
N17 C18 H18A 109.5 . . ?
N17 C18 H18B 109.5 . . ?
N17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N17 C19 H19A 109.5 . . ?
N17 C19 H19B 109.5 . . ?
N17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 C107 120.1(4) . . ?
C106 C101 C102 120.0 . . ?
C106 C101 C107 119.9(4) . . ?
C101 C106 H106 120.0 . . ?
C101 C106 C105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C116 C111 C112 120.0 . . ?
C116 C111 C117 119.3(6) . . ?
C112 C111 C117 120.7(6) . . ?
C111 C116 H116 120.0 . . ?
C111 C116 C115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C117 H11A 109.5 . . ?
C111 C117 H11B 109.5 . . ?
C111 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?


_ins_header                      
;
TITL OHS068_numabs in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073  10.417054  10.763375  11.421317 100.4397 108.0851  94.0849
ZERR    2.00   0.000603   0.000498   0.000692   0.0044   0.0054   0.0043
LATT  1
SFAC C H N F P I
UNIT 42.00 56.00 8.00 12.00 2.00 2.00
TREF
HKLF 4
END
;
_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 1.172
_oxdiff_exptl_absorpt_empirical_full_min 0.856
####################################################################### 
# 
# 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_1b_2
_database_code_depnum_ccdc_archive 'CCDC 1996938'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 Ag N4, F6 P'
_chemical_formula_sum            'C14 H20 Ag F6 N4 P'
_chemical_formula_weight         497.18
_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 0.0033 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'
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                   8.6651(13)
_cell_length_b                   10.6439(13)
_cell_length_c                   11.5780(16)
_cell_angle_alpha                90.059(7)
_cell_angle_beta                 109.119(6)
_cell_angle_gamma                113.062(7)
_cell_volume                     918.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1917
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.586
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0919 before and 0.0646 after correction. The Ratio of minimum to maximum transmission is 0.6291. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5083
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.103
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2686
_reflns_number_total             3723
_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_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0628
_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)+(0.0237P)²+4.4488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1387
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C22(H22), C23(H23), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.0000 1.0000 0.5000 0.0513(2) Uani 1 2 d S T P . .
Ag2 Ag 0.5000 1.0000 0.5000 0.0566(2) Uani 1 2 d S T P . .
P31 P -0.0415(2) 0.67953(18) 0.26926(17) 0.0485(4) Uani 1 1 d . . . . .
F32 F 0.0701(8) 0.6965(7) 0.1843(5) 0.121(2) Uani 1 1 d . . . . .
F33 F 0.1338(6) 0.7883(4) 0.3756(4) 0.0704(13) Uani 1 1 d . . . . .
F34 F -0.1480(8) 0.6751(7) 0.3557(6) 0.126(2) Uani 1 1 d . . . . .
F35 F -0.0852(7) 0.8033(5) 0.2146(5) 0.108(2) Uani 1 1 d . . . . .
F36 F -0.2159(6) 0.5739(5) 0.1655(5) 0.0946(18) Uani 1 1 d . . . . .
F37 F 0.0037(8) 0.5598(5) 0.3247(6) 0.113(2) Uani 1 1 d . . . . .
N1 N 0.1923(7) 0.9551(5) 0.6391(5) 0.0452(13) Uani 1 1 d . . . . .
N7 N 0.5754(6) 0.8737(5) 0.9189(5) 0.0435(12) Uani 1 1 d . . . . .
N21 N 0.5766(8) 0.8463(6) 0.5819(5) 0.0506(14) Uani 1 1 d . . . . .
N27 N 0.7274(8) 0.5672(6) 0.7828(6) 0.0611(16) Uani 1 1 d . . . . .
C2 C 0.3496(9) 1.0550(7) 0.7072(7) 0.0496(16) Uani 1 1 d . . . . .
H2 H 0.3719 1.1470 0.6921 0.060 Uiso 1 1 calc R . . . .
C3 C 0.4813(8) 1.0336(6) 0.7975(6) 0.0456(15) Uani 1 1 d . . . . .
H3 H 0.5928 1.1091 0.8405 0.055 Uiso 1 1 calc R . . . .
C4 C 0.4513(8) 0.8990(6) 0.8269(5) 0.0380(13) Uani 1 1 d . . . . .
C5 C 0.2867(8) 0.7942(6) 0.7549(6) 0.0402(14) Uani 1 1 d . . . . .
H5 H 0.2588 0.7013 0.7691 0.048 Uiso 1 1 calc R . . . .
C6 C 0.1651(8) 0.8254(6) 0.6637(6) 0.0416(14) Uani 1 1 d . . . . .
H6 H 0.0553 0.7516 0.6149 0.050 Uiso 1 1 calc R . . . .
C8 C 0.5341(9) 0.7362(7) 0.9531(7) 0.0532(17) Uani 1 1 d . . . . .
H8A H 0.4253 0.7055 0.9738 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.6345 0.7382 1.0249 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.5146 0.6721 0.8837 0.080 Uiso 1 1 calc GR . . . .
C9 C 0.7526(8) 0.9829(7) 0.9862(7) 0.0559(19) Uani 1 1 d . . . . .
H9A H 0.8123 1.0226 0.9279 0.084 Uiso 1 1 calc GR . . . .
H9B H 0.8247 0.9443 1.0463 0.084 Uiso 1 1 calc GR . . . .
H9C H 0.7396 1.0551 1.0297 0.084 Uiso 1 1 calc GR . . . .
C22 C 0.7404(9) 0.8838(8) 0.6673(7) 0.0541(18) Uani 1 1 d . . . . .
H22 H 0.8227 0.9780 0.6818 0.065 Uiso 1 1 calc R . . . .
C23 C 0.7961(9) 0.7943(7) 0.7349(7) 0.0527(17) Uani 1 1 d . . . . .
H23 H 0.9138 0.8267 0.7951 0.063 Uiso 1 1 calc R . . . .
C24 C 0.6789(9) 0.6550(7) 0.7150(6) 0.0479(16) Uani 1 1 d . . . . .
C25 C 0.5066(9) 0.6154(7) 0.6241(6) 0.0481(16) Uani 1 1 d . . . . .
H25 H 0.4216 0.5218 0.6063 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4632(9) 0.7128(7) 0.5621(6) 0.0487(16) Uani 1 1 d . . . . .
H26 H 0.3462 0.6844 0.5017 0.058 Uiso 1 1 calc R . . . .
C28 C 0.6033(11) 0.4216(8) 0.7640(9) 0.078(3) Uani 1 1 d . . . . .
H28A H 0.5008 0.4141 0.7866 0.116 Uiso 1 1 calc GR . . . .
H28B H 0.6654 0.3707 0.8159 0.116 Uiso 1 1 calc GR . . . .
H28C H 0.5607 0.3825 0.6770 0.116 Uiso 1 1 calc GR . . . .
C29 C 0.9012(12) 0.6132(9) 0.8851(8) 0.075(2) Uani 1 1 d . . . . .
H29A H 0.9987 0.6535 0.8529 0.113 Uiso 1 1 calc GR . . . .
H29B H 0.9105 0.5341 0.9252 0.113 Uiso 1 1 calc GR . . . .
H29C H 0.9102 0.6828 0.9455 0.113 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
Ag1 N1 2.113(5) 2_576 ?
Ag1 N1 2.113(5) . ?
Ag2 N21 2.111(6) 2_676 ?
Ag2 N21 2.111(6) . ?
P31 F32 1.556(6) . ?
P31 F33 1.599(4) . ?
P31 F34 1.558(6) . ?
P31 F35 1.586(5) . ?
P31 F36 1.571(4) . ?
P31 F37 1.554(5) . ?
N1 C2 1.330(8) . ?
N1 C6 1.354(8) . ?
N7 C4 1.357(7) . ?
N7 C8 1.453(8) . ?
N7 C9 1.460(8) . ?
N21 C22 1.337(9) . ?
N21 C26 1.340(8) . ?
N27 C24 1.326(8) . ?
N27 C28 1.465(9) . ?
N27 C29 1.471(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(8) . ?
C4 C5 1.395(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(8) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.366(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(9) . ?
C24 C25 1.411(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(9) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N1 180.0 2_576 . ?
N21 Ag2 N21 180.0 2_676 . ?
F32 P31 F33 89.5(3) . . ?
F32 P31 F34 175.5(4) . . ?
F32 P31 F35 87.6(4) . . ?
F32 P31 F36 91.3(3) . . ?
F34 P31 F33 87.8(3) . . ?
F34 P31 F35 88.7(4) . . ?
F34 P31 F36 91.3(3) . . ?
F35 P31 F33 89.4(2) . . ?
F36 P31 F33 178.9(3) . . ?
F36 P31 F35 89.9(3) . . ?
F37 P31 F32 92.5(4) . . ?
F37 P31 F33 89.7(3) . . ?
F37 P31 F34 91.1(4) . . ?
F37 P31 F35 179.1(3) . . ?
F37 P31 F36 91.0(3) . . ?
C2 N1 Ag1 120.9(4) . . ?
C2 N1 C6 116.2(5) . . ?
C6 N1 Ag1 122.9(4) . . ?
C4 N7 C8 120.4(5) . . ?
C4 N7 C9 121.3(5) . . ?
C8 N7 C9 118.3(5) . . ?
C22 N21 Ag2 119.2(5) . . ?
C22 N21 C26 117.2(6) . . ?
C26 N21 Ag2 123.3(5) . . ?
C24 N27 C28 120.8(7) . . ?
C24 N27 C29 121.7(6) . . ?
C28 N27 C29 117.4(6) . . ?
N1 C2 H2 117.9 . . ?
N1 C2 C3 124.2(6) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(6) . . ?
C4 C3 H3 120.0 . . ?
N7 C4 C3 122.0(5) . . ?
N7 C4 C5 122.2(6) . . ?
C5 C4 C3 115.8(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 123.9(6) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N21 C22 H22 118.1 . . ?
N21 C22 C23 123.7(7) . . ?
C23 C22 H22 118.1 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(7) . . ?
C24 C23 H23 120.2 . . ?
N27 C24 C23 120.7(7) . . ?
N27 C24 C25 122.6(6) . . ?
C23 C24 C25 116.6(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
N21 C26 C25 123.5(6) . . ?
N21 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
N27 C28 H28A 109.5 . . ?
N27 C28 H28B 109.5 . . ?
N27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N27 C29 H29A 109.5 . . ?
N27 C29 H29B 109.5 . . ?
N27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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_1e
_database_code_depnum_ccdc_archive 'CCDC 1996942'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2020-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H14 Ag N2, F6 P'
_chemical_formula_sum            'C12 H14 Ag F6 N2 P'
_chemical_formula_weight         439.09
_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 0.0033 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'
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                   8.4968(8)
_cell_length_b                   9.1809(11)
_cell_length_c                   10.9655(14)
_cell_angle_alpha                72.296(5)
_cell_angle_beta                 71.948(7)
_cell_angle_gamma                73.418(7)
_cell_volume                     757.33(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2380
_cell_measurement_temperature    170
_cell_measurement_theta_max      30.999
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0868 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.6376. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6348
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.579
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2295
_reflns_number_total             3300
_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_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3300
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.041
_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)+(0.0652P)²+1.8802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1631
_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. Uiso/Uaniso restraints and constraints
F63 \\sim P61 \\sim F65 \\sim F66 \\sim F67 \\sim F62 \\sim F64: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
P51 \\sim F55 \\sim F56 \\sim F54 \\sim F53 \\sim F52 \\sim F57: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
3. Others
 Sof(P51)=Sof(F52)=Sof(F53)=Sof(F54)=Sof(F55)=Sof(F56)=Sof(F57)=1-FVAR(1)
 Sof(P61)=Sof(F62)=Sof(F63)=Sof(F64)=Sof(F65)=Sof(F66)=Sof(F67)=FVAR(1)
4.a Free rotating group:
 P51(F52,F53,F54,F55,F56,F57), P61(F62,F63,F64,F65,F66,F67)
4.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.63775(7) 0.60746(6) 0.39323(5) 0.0560(2) Uani 1 1 d . . . . .
P51 P 0.8629(6) 0.2271(6) 0.6888(6) 0.069(4) Uani 0.502(16) 1 d . U P A 1
F52 F 0.9627(17) 0.3602(12) 0.6764(10) 0.117(6) Uani 0.502(16) 1 d G U P A 1
F53 F 1.0160(10) 0.1602(15) 0.5742(9) 0.119(6) Uani 0.502(16) 1 d G U P A 1
F54 F 0.9584(14) 0.1087(9) 0.8007(9) 0.091(4) Uani 0.502(16) 1 d G U P A 1
F55 F 0.7632(17) 0.0941(13) 0.7012(9) 0.103(5) Uani 0.502(16) 1 d G U P A 1
F56 F 0.7100(9) 0.2941(16) 0.8034(10) 0.113(6) Uani 0.502(16) 1 d G U P A 1
F57 F 0.7675(15) 0.3456(10) 0.5769(10) 0.087(4) Uani 0.502(16) 1 d G U P A 1
P61 P 0.8594(5) 0.2345(5) 0.6840(5) 0.036(3) Uani 0.498(16) 1 d . U P A 2
F62 F 1.0458(8) 0.2578(18) 0.6753(10) 0.112(5) Uani 0.498(16) 1 d G U P A 2
F63 F 0.8532(16) 0.3675(9) 0.5470(6) 0.121(7) Uani 0.498(16) 1 d G U P A 2
F64 F 0.7716(15) 0.3687(9) 0.7674(8) 0.083(4) Uani 0.498(16) 1 d G U P A 2
F65 F 0.6731(9) 0.2113(19) 0.6927(10) 0.139(7) Uani 0.498(16) 1 d G U P A 2
F66 F 0.8657(15) 0.1016(8) 0.8210(7) 0.095(4) Uani 0.498(16) 1 d G U P A 2
F67 F 0.9473(16) 0.1003(9) 0.6006(9) 0.111(6) Uani 0.498(16) 1 d G U P A 2
N1 N 0.7433(6) 0.4868(7) 0.2385(6) 0.0485(13) Uani 1 1 d . . . . .
N11 N 0.5615(6) 0.7318(6) 0.5415(5) 0.0450(12) Uani 1 1 d . . . . .
C2 C 0.6729(9) 0.5194(8) 0.1376(7) 0.0525(16) Uani 1 1 d . . . . .
H2 H 0.5717 0.5973 0.1352 0.063 Uiso 1 1 calc R . . . .
C3 C 0.7428(9) 0.4434(9) 0.0375(8) 0.0595(19) Uani 1 1 d . . . . .
H3 H 0.6910 0.4701 -0.0339 0.071 Uiso 1 1 calc R . . . .
C4 C 0.8872(9) 0.3288(9) 0.0396(8) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.9358 0.2751 -0.0293 0.073 Uiso 1 1 calc R . . . .
C5 C 0.9600(9) 0.2936(9) 0.1432(8) 0.0563(18) Uani 1 1 d . . . . .
H5 H 1.0596 0.2143 0.1484 0.068 Uiso 1 1 calc R . . . .
C6 C 0.8842(9) 0.3766(9) 0.2398(7) 0.0550(17) Uani 1 1 d . . . . .
H6 H 0.9354 0.3537 0.3110 0.066 Uiso 1 1 calc R . . . .
C12 C 0.4115(8) 0.8310(8) 0.5709(7) 0.0504(16) Uani 1 1 d . . . . .
H12 H 0.3337 0.8511 0.5185 0.060 Uiso 1 1 calc R . . . .
C13 C 0.3652(8) 0.9043(8) 0.6722(7) 0.0520(17) Uani 1 1 d . . . . .
H13 H 0.2576 0.9726 0.6892 0.062 Uiso 1 1 calc R . . . .
C14 C 0.4762(10) 0.8783(10) 0.7495(9) 0.066(2) Uani 1 1 d . . . . .
C15 C 0.6303(10) 0.7780(11) 0.7190(9) 0.071(2) Uani 1 1 d . . . . .
H15 H 0.7100 0.7564 0.7700 0.085 Uiso 1 1 calc R . . . .
C16 C 0.6688(8) 0.7100(9) 0.6165(7) 0.0545(17) Uani 1 1 d . . . . .
H16 H 0.7772 0.6435 0.5968 0.065 Uiso 1 1 calc R . . . .
C17 C 0.4370(13) 0.9396(14) 0.8744(11) 0.099(3) Uani 1 1 d . . . . .
H17A H 0.4217 0.8512 0.9527 0.119 Uiso 1 1 calc R . . . .
H17B H 0.5364 0.9769 0.8723 0.119 Uiso 1 1 calc R . . . .
C18 C 0.2896(15) 1.0643(13) 0.8905(12) 0.107(4) Uani 1 1 d . . . . .
H18A H 0.2964 1.1476 0.8094 0.160 Uiso 1 1 calc GR . . . .
H18B H 0.2846 1.1061 0.9642 0.160 Uiso 1 1 calc GR . . . .
H18C H 0.1875 1.0238 0.9090 0.160 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
Ag1 Ag1 3.3593(11) 2_666 ?
Ag1 N1 2.131(5) . ?
Ag1 N11 2.102(5) . ?
P51 F52 1.6274 . ?
P51 F53 1.6273 . ?
P51 F54 1.6273 . ?
P51 F55 1.6269 . ?
P51 F56 1.6272 . ?
P51 F57 1.6273 . ?
P61 F62 1.6274 . ?
P61 F63 1.6272 . ?
P61 F64 1.6274 . ?
P61 F65 1.6271 . ?
P61 F66 1.6272 . ?
P61 F67 1.6273 . ?
N1 C2 1.333(9) . ?
N1 C6 1.330(9) . ?
N11 C12 1.349(8) . ?
N11 C16 1.345(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(10) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.369(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(11) . ?
C14 C15 1.379(11) . ?
C14 C17 1.543(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(10) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.441(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 Ag1 102.43(14) . 2_666 ?
N11 Ag1 Ag1 82.99(14) . 2_666 ?
N11 Ag1 N1 173.39(19) . . ?
F53 P51 F52 90.0 . . ?
F54 P51 F52 90.0 . . ?
F54 P51 F53 90.0 . . ?
F54 P51 F57 180.0 . . ?
F55 P51 F52 180.0 . . ?
F55 P51 F53 90.0 . . ?
F55 P51 F54 90.0 . . ?
F55 P51 F56 90.0 . . ?
F55 P51 F57 90.0 . . ?
F56 P51 F52 90.0 . . ?
F56 P51 F53 180.0 . . ?
F56 P51 F54 90.0 . . ?
F56 P51 F57 90.0 . . ?
F57 P51 F52 90.0 . . ?
F57 P51 F53 90.0 . . ?
F63 P61 F62 90.0 . . ?
F63 P61 F64 90.0 . . ?
F63 P61 F66 180.0 . . ?
F63 P61 F67 90.0 . . ?
F64 P61 F62 90.0 . . ?
F65 P61 F62 180.0 . . ?
F65 P61 F63 90.0 . . ?
F65 P61 F64 90.0 . . ?
F65 P61 F66 90.0 . . ?
F65 P61 F67 90.0 . . ?
F66 P61 F62 90.0 . . ?
F66 P61 F64 90.0 . . ?
F66 P61 F67 90.0 . . ?
F67 P61 F62 90.0 . . ?
F67 P61 F64 180.0 . . ?
C2 N1 Ag1 121.9(5) . . ?
C6 N1 Ag1 120.2(5) . . ?
C6 N1 C2 118.0(6) . . ?
C12 N11 Ag1 125.9(5) . . ?
C16 N11 Ag1 118.1(4) . . ?
C16 N11 C12 116.0(6) . . ?
N1 C2 H2 119.2 . . ?
N1 C2 C3 121.6(7) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(7) . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 123.5(7) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
N11 C12 H12 118.2 . . ?
N11 C12 C13 123.6(7) . . ?
C13 C12 H12 118.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C17 125.7(7) . . ?
C15 C14 C13 117.0(7) . . ?
C15 C14 C17 117.0(8) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.8 . . ?
N11 C16 C15 123.3(6) . . ?
N11 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C14 C17 H17A 108.4 . . ?
C14 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 C14 115.3(9) . . ?
C18 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1996940'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 Ag N3, F6 P'
_chemical_formula_sum            'C12 H15 Ag F6 N3 P'
_chemical_formula_weight         454.11
_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 0.0033 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'
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 1 21/n 1'
_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                   7.8394(5)
_cell_length_b                   14.2529(8)
_cell_length_c                   14.6397(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.629(3)
_cell_angle_gamma                90
_cell_volume                     1607.69(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3114
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.693
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1164 before and 0.0900 after correction. The Ratio of minimum to maximum transmission is 0.7852. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5158
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2202
_reflns_number_total             2894
_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_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.769
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0912
_refine_ls_restrained_S_all      1.136
_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)+27.0691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2015
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C18 \\sim N17 \\sim C19 \\sim C14: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16)
3.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.18288(14) 0.53163(7) 0.45521(6) 0.0581(3) Uani 1 1 d . . . . .
P51 P 0.1015(5) 0.2245(2) 0.4848(3) 0.0615(10) Uani 1 1 d . . . . .
F52 F 0.2934(12) 0.1864(6) 0.4972(7) 0.094(3) Uani 1 1 d . . . . .
F53 F 0.0759(13) 0.2167(6) 0.3768(5) 0.092(3) Uani 1 1 d . . . . .
F54 F -0.0912(13) 0.2635(7) 0.4769(8) 0.110(3) Uani 1 1 d . . . . .
F55 F 0.1274(17) 0.2353(7) 0.5961(6) 0.127(4) Uani 1 1 d . . . . .
F56 F 0.0362(14) 0.1201(5) 0.4925(8) 0.107(3) Uani 1 1 d . . . . .
F57 F 0.1642(15) 0.3297(5) 0.4795(6) 0.100(3) Uani 1 1 d . . . . .
N1 N -0.0017(13) 0.5258(7) 0.3300(6) 0.051(2) Uani 1 1 d . . . . .
N11 N 0.3802(14) 0.5488(7) 0.5743(6) 0.050(2) Uani 1 1 d . . . . .
N17 N 0.7483(17) 0.6000(10) 0.8176(7) 0.078(3) Uani 1 1 d . U . . .
C2 C -0.0566(17) 0.6012(9) 0.2808(8) 0.055(3) Uani 1 1 d . . . . .
H2 H -0.0141 0.6603 0.3050 0.066 Uiso 1 1 calc R . . . .
C3 C -0.172(2) 0.6010(12) 0.1962(10) 0.077(4) Uani 1 1 d . . . . .
H3 H -0.2072 0.6577 0.1641 0.092 Uiso 1 1 calc R . . . .
C4 C -0.2328(19) 0.5158(12) 0.1611(9) 0.071(4) Uani 1 1 d . . . . .
H4 H -0.3111 0.5117 0.1034 0.085 Uiso 1 1 calc R . . . .
C5 C -0.1773(19) 0.4351(11) 0.2121(9) 0.068(4) Uani 1 1 d . . . . .
H5 H -0.2183 0.3752 0.1894 0.082 Uiso 1 1 calc R . . . .
C6 C -0.0624(19) 0.4424(9) 0.2956(8) 0.059(3) Uani 1 1 d . . . . .
H6 H -0.0254 0.3870 0.3296 0.071 Uiso 1 1 calc R . . . .
C12 C 0.4507(16) 0.6330(9) 0.5971(8) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.4125 0.6836 0.5561 0.065 Uiso 1 1 calc R . . . .
C13 C 0.5718(19) 0.6526(10) 0.6733(8) 0.064(4) Uani 1 1 d . . . . .
H13 H 0.6178 0.7142 0.6826 0.076 Uiso 1 1 calc R . . . .
C14 C 0.6292(17) 0.5822(10) 0.7383(8) 0.057(3) Uani 1 1 d . U . . .
C15 C 0.5580(19) 0.4905(10) 0.7155(9) 0.066(4) Uani 1 1 d . . . . .
H15 H 0.5943 0.4383 0.7547 0.079 Uiso 1 1 calc R . . . .
C16 C 0.4330(17) 0.4794(9) 0.6336(9) 0.059(3) Uani 1 1 d . . . . .
H16 H 0.3836 0.4190 0.6201 0.071 Uiso 1 1 calc R . . . .
C18 C 0.814(2) 0.6925(13) 0.8420(10) 0.088(5) Uani 1 1 d . U . . .
H18A H 0.8288 0.7262 0.7857 0.133 Uiso 1 1 calc GR . . . .
H18B H 0.9262 0.6878 0.8843 0.133 Uiso 1 1 calc GR . . . .
H18C H 0.7319 0.7266 0.8728 0.133 Uiso 1 1 calc GR . . . .
C19 C 0.790(2) 0.5265(13) 0.8920(9) 0.092(5) Uani 1 1 d . U . . .
H19A H 0.6823 0.5012 0.9068 0.137 Uiso 1 1 calc GR . . . .
H19B H 0.8593 0.5546 0.9480 0.137 Uiso 1 1 calc GR . . . .
H19C H 0.8565 0.4757 0.8699 0.137 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
Ag1 N1 2.117(10) . ?
Ag1 N11 2.121(10) . ?
P51 F52 1.578(9) . ?
P51 F53 1.561(8) . ?
P51 F54 1.594(10) . ?
P51 F55 1.611(10) . ?
P51 F56 1.584(8) . ?
P51 F57 1.584(8) . ?
N1 C2 1.322(15) . ?
N1 C6 1.343(15) . ?
N11 C12 1.337(15) . ?
N11 C16 1.331(15) . ?
N17 C14 1.373(17) . ?
N17 C18 1.44(2) . ?
N17 C19 1.503(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(18) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.354(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(17) . ?
C14 C15 1.437(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(18) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N11 174.1(4) . . ?
F52 P51 F54 177.6(6) . . ?
F52 P51 F55 88.7(6) . . ?
F52 P51 F56 89.0(5) . . ?
F52 P51 F57 91.9(6) . . ?
F53 P51 F52 91.9(6) . . ?
F53 P51 F54 90.5(6) . . ?
F53 P51 F55 178.6(5) . . ?
F53 P51 F56 91.3(5) . . ?
F53 P51 F57 90.0(5) . . ?
F54 P51 F55 88.9(6) . . ?
F56 P51 F54 91.1(6) . . ?
F56 P51 F55 90.0(6) . . ?
F57 P51 F54 88.0(6) . . ?
F57 P51 F55 88.7(6) . . ?
F57 P51 F56 178.4(6) . . ?
C2 N1 Ag1 122.8(8) . . ?
C2 N1 C6 117.3(10) . . ?
C6 N1 Ag1 119.8(9) . . ?
C12 N11 Ag1 120.9(8) . . ?
C16 N11 Ag1 122.8(9) . . ?
C16 N11 C12 116.1(11) . . ?
C14 N17 C18 122.5(12) . . ?
C14 N17 C19 120.5(14) . . ?
C18 N17 C19 116.0(13) . . ?
N1 C2 H2 117.4 . . ?
N1 C2 C3 125.1(13) . . ?
C3 C2 H2 117.4 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.4(14) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(13) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(13) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.8(13) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
N11 C12 H12 117.1 . . ?
N11 C12 C13 125.8(12) . . ?
C13 C12 H12 117.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(13) . . ?
C14 C13 H13 119.9 . . ?
N17 C14 C13 121.7(13) . . ?
N17 C14 C15 122.7(12) . . ?
C13 C14 C15 115.5(12) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.7(11) . . ?
C16 C15 H15 120.7 . . ?
N11 C16 C15 123.7(12) . . ?
N11 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
N17 C18 H18A 109.5 . . ?
N17 C18 H18B 109.5 . . ?
N17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N17 C19 H19A 109.5 . . ?
N17 C19 H19B 109.5 . . ?
N17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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_1d
_database_code_depnum_ccdc_archive 'CCDC 1996941'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2020-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 Ag N2, F6 P'
_chemical_formula_sum            'C14 H18 Ag F6 N2 P'
_chemical_formula_weight         467.14
_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 0.0033 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'
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 1 21/n 1'
_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                   8.0602(2)
_cell_length_b                   19.5517(3)
_cell_length_c                   10.8483(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.6900(10)
_cell_angle_gamma                90
_cell_volume                     1709.47(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5403
_cell_measurement_temperature    170
_cell_measurement_theta_max      30.999
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0652 before and 0.0572 after correction. The Ratio of minimum to maximum transmission is 0.9252. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14940
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3340
_reflns_number_total             3747
_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_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+1.6837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0660
_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. Rigid body (RIGU) restrains
 C7, C8, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(1)
 Sof(H7AB)=Sof(H7AA)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7AB,H7AA), C7(H7BC,H7BD), C17(H17A,H17B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.30536(3) 0.52654(2) 0.48868(2) 0.04504(8) Uani 1 1 d . . . . .
N1 N 0.4431(2) 0.59393(10) 0.37686(17) 0.0372(4) Uani 1 1 d . . . . .
N11 N 0.1541(3) 0.47050(10) 0.6113(2) 0.0429(5) Uani 1 1 d . . . . .
C2 C 0.4900(3) 0.57839(12) 0.2617(2) 0.0408(5) Uani 1 1 d . . . . .
H2 H 0.4664 0.5339 0.2307 0.049 Uiso 1 1 calc R . . . .
C3 C 0.5709(3) 0.62413(12) 0.1865(2) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.6003 0.6113 0.1052 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6089(3) 0.68886(12) 0.2300(2) 0.0409(5) Uani 1 1 d . . . . .
C5 C 0.5584(4) 0.70466(13) 0.3484(2) 0.0501(7) Uani 1 1 d . . . . .
H5 H 0.5790 0.7490 0.3810 0.060 Uiso 1 1 calc R . . . .
C6 C 0.4793(3) 0.65683(12) 0.4185(2) 0.0427(6) Uani 1 1 d . . . . .
H6 H 0.4488 0.6687 0.5001 0.051 Uiso 1 1 calc R . . . .
C7 C 0.6991(4) 0.74057(14) 0.1523(3) 0.0533(7) Uani 1 1 d . U . . .
H7AB H 0.8015 0.7552 0.1961 0.064 Uiso 0.84(2) 1 calc R . P A 1
H7AA H 0.7316 0.7190 0.0736 0.064 Uiso 0.84(2) 1 calc R . P A 1
H7BC H 0.6816 0.7283 0.0646 0.064 Uiso 0.16(2) 1 calc R . P A 2
H7BD H 0.8193 0.7364 0.1704 0.064 Uiso 0.16(2) 1 calc R . P A 2
C8 C 0.5960(9) 0.8003(4) 0.1263(8) 0.063(2) Uani 0.84(2) 1 d . U P A 1
H8A H 0.4965 0.7862 0.0802 0.095 Uiso 0.84(2) 1 calc GR . P A 1
H8B H 0.6590 0.8333 0.0773 0.095 Uiso 0.84(2) 1 calc GR . P A 1
H8C H 0.5634 0.8217 0.2041 0.095 Uiso 0.84(2) 1 calc GR . P A 1
C8A C 0.648(3) 0.8188(11) 0.170(2) 0.040(5) Uani 0.16(2) 1 d . U P A 2
H8AA H 0.5275 0.8219 0.1814 0.060 Uiso 0.16(2) 1 calc GR . P A 2
H8AB H 0.6783 0.8449 0.0962 0.060 Uiso 0.16(2) 1 calc GR . P A 2
H8AC H 0.7054 0.8377 0.2420 0.060 Uiso 0.16(2) 1 calc GR . P A 2
C12 C 0.1045(3) 0.40643(13) 0.5872(2) 0.0445(6) Uani 1 1 d . . . . .
H12 H 0.1330 0.3864 0.5105 0.053 Uiso 1 1 calc R . . . .
C13 C 0.0138(3) 0.36848(13) 0.6695(2) 0.0465(6) Uani 1 1 d . . . . .
H13 H -0.0177 0.3231 0.6487 0.056 Uiso 1 1 calc R . . . .
C14 C -0.0321(3) 0.39539(12) 0.7816(2) 0.0425(6) Uani 1 1 d . . . . .
C15 C 0.0164(4) 0.46195(14) 0.8040(3) 0.0632(9) Uani 1 1 d . . . . .
H15 H -0.0134 0.4836 0.8789 0.076 Uiso 1 1 calc R . . . .
C16 C 0.1078(4) 0.49736(14) 0.7181(3) 0.0630(9) Uani 1 1 d . . . . .
H16 H 0.1392 0.5431 0.7362 0.076 Uiso 1 1 calc R . . . .
C17 C -0.1281(4) 0.35268(14) 0.8723(3) 0.0523(7) Uani 1 1 d . . . . .
H17A H -0.0597 0.3125 0.8953 0.063 Uiso 1 1 calc R . . . .
H17B H -0.2294 0.3354 0.8302 0.063 Uiso 1 1 calc R . . . .
C18 C -0.1792(4) 0.38875(17) 0.9892(3) 0.0585(8) Uani 1 1 d . . . . .
H18A H -0.2400 0.4306 0.9680 0.088 Uiso 1 1 calc GR . . . .
H18B H -0.0801 0.4004 1.0380 0.088 Uiso 1 1 calc GR . . . .
H18C H -0.2507 0.3585 1.0373 0.088 Uiso 1 1 calc GR . . . .
P51 P 0.36364(8) 0.37156(3) 0.21566(6) 0.03868(14) Uani 1 1 d . . . . .
F52 F 0.3327(3) 0.31499(9) 0.31744(17) 0.0695(5) Uani 1 1 d . . . . .
F53 F 0.2609(3) 0.42465(10) 0.29532(18) 0.0818(6) Uani 1 1 d . . . . .
F54 F 0.5279(3) 0.39546(11) 0.28692(17) 0.0775(6) Uani 1 1 d . . . . .
F55 F 0.3956(3) 0.42877(8) 0.11515(14) 0.0678(5) Uani 1 1 d . . . . .
F56 F 0.4683(3) 0.31883(9) 0.13737(19) 0.0736(5) Uani 1 1 d . . . . .
F57 F 0.2007(2) 0.34874(11) 0.14449(18) 0.0752(5) 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 Ag1 3.3113(4) 3_666 ?
Ag1 N1 2.1150(18) . ?
Ag1 N11 2.120(2) . ?
N1 C2 1.344(3) . ?
N1 C6 1.341(3) . ?
N11 C12 1.340(3) . ?
N11 C16 1.329(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 C5 1.386(3) . ?
C4 C7 1.509(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(3) . ?
C6 H6 0.9500 . ?
C7 H7AB 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.459(5) . ?
C7 C8A 1.597(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(4) . ?
C14 C15 1.379(4) . ?
C14 C17 1.511(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.513(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
P51 F52 1.5848(16) . ?
P51 F53 1.5897(18) . ?
P51 F54 1.5948(19) . ?
P51 F55 1.5852(16) . ?
P51 F56 1.5853(17) . ?
P51 F57 1.5797(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 Ag1 74.58(5) . 3_666 ?
N1 Ag1 N11 172.59(8) . . ?
N11 Ag1 Ag1 110.05(6) . 3_666 ?
C2 N1 Ag1 123.20(16) . . ?
C6 N1 Ag1 119.44(15) . . ?
C6 N1 C2 117.26(19) . . ?
C12 N11 Ag1 122.23(17) . . ?
C16 N11 Ag1 120.81(18) . . ?
C16 N11 C12 116.9(2) . . ?
N1 C2 H2 118.6 . . ?
N1 C2 C3 122.9(2) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 117.0(2) . . ?
C3 C4 C7 121.9(2) . . ?
C5 C4 C7 121.1(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 122.7(2) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C4 C7 H7AB 109.3 . . ?
C4 C7 H7AA 109.3 . . ?
C4 C7 H7BC 108.1 . . ?
C4 C7 H7BD 108.1 . . ?
C4 C7 C8A 116.7(8) . . ?
H7AB C7 H7AA 108.0 . . ?
H7BC C7 H7BD 107.3 . . ?
C8 C7 C4 111.6(3) . . ?
C8 C7 H7AB 109.3 . . ?
C8 C7 H7AA 109.3 . . ?
C8A C7 H7BC 108.1 . . ?
C8A C7 H7BD 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N11 C12 H12 118.8 . . ?
N11 C12 C13 122.5(2) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C17 120.5(2) . . ?
C15 C14 C13 115.9(2) . . ?
C15 C14 C17 123.6(2) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
N11 C16 C15 123.2(3) . . ?
N11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C14 C17 H17A 108.3 . . ?
C14 C17 H17B 108.3 . . ?
C14 C17 C18 115.8(2) . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F52 P51 F53 89.40(11) . . ?
F52 P51 F54 90.19(10) . . ?
F52 P51 F55 179.27(11) . . ?
F52 P51 F56 90.49(11) . . ?
F53 P51 F54 88.84(13) . . ?
F55 P51 F53 90.18(10) . . ?
F55 P51 F54 89.19(10) . . ?
F56 P51 F53 179.21(13) . . ?
F56 P51 F54 90.37(12) . . ?
F56 P51 F55 89.92(10) . . ?
F57 P51 F52 90.37(11) . . ?
F57 P51 F53 90.84(12) . . ?
F57 P51 F54 179.35(12) . . ?
F57 P51 F55 90.24(11) . . ?
F57 P51 F56 89.94(12) . . ?

_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_2c
_database_code_depnum_ccdc_archive 'CCDC 1996944'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 I N3, F6 P, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C12.50 H16 Cl F6 I N3 P'
_chemical_formula_weight         515.60
_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'
Cl Cl 0.3639 0.7018 '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'
I I -0.3257 6.8362 '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'
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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.793(3)
_cell_length_b                   10.3913(9)
_cell_length_c                   8.4476(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.168(8)
_cell_angle_gamma                90
_cell_volume                     2000.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1921
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.7490
_cell_measurement_theta_min      3.7910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.089
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 -1 0 0.0107
0 0 5 0.1105
-1 7 0 0.0361
0 0 -5 0.1228
1 -7 0 0.0290
15 1 0 0.0067
-3 7 1 0.0388

_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-15.0083 -1.0253 -0.0082 -0.1085 1.0191 0.0380
0.0042 0.0056 5.0048 0.8587 0.0589 0.3050
-1.0210 7.0012 -0.0180 0.3464 -0.0133 -0.9809
-0.0042 -0.0056 -5.0048 -0.8587 -0.0589 -0.3050
1.0210 -7.0012 0.0180 -0.3464 0.0133 0.9809
15.0083 1.0253 0.0082 0.1085 -1.0191 -0.0380
-3.0216 6.9990 0.9816 0.5104 0.1329 -0.9334

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7587
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.458
_diffrn_reflns_theta_min         3.879
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    8.00    --  -41.40  37.00-180.00   99
  2  ω    -95.00  -2.00   1.00    8.00    --  -41.40 125.00 -90.00   93
  3  ω   -116.00 -17.00   1.00    8.00    --  -41.40 -37.00   0.00   99
  4  ω     23.00  97.00   1.00    8.00    --   41.40-125.00-150.00   74
  5  ω    -31.00  70.00   1.00    8.00    --   41.40 -57.00-120.00  101
  6  ω     29.00 109.00   1.00   40.00    --  112.00 -94.00   0.00   80
  7  ω     40.00 141.00   1.00   40.00    --  112.00 -61.00   0.00  101
  8  ω     79.00 178.00   1.00   40.00    --  112.00  77.00 120.00   99
  9  ω     86.00 178.00   1.00   40.00    --  112.00  45.00 -30.00   92
 10  ω     36.00 140.00   1.00   40.00    --  112.00 -30.00 120.00  104
 11  ω     39.00 121.00   1.00   40.00    --  112.00-125.00 -30.00   82
 12  ω     36.00 145.00   1.00   40.00    --  112.00 -77.00 120.00  109
 13  ω     30.00 165.00   1.00   40.00    --  112.00 -15.00 -60.00  135
 14  ω     13.00 103.00   1.00    8.00    --   41.40  57.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0036870000
_diffrn_orient_matrix_UB_12      0.0504575000
_diffrn_orient_matrix_UB_13      0.1715133000
_diffrn_orient_matrix_UB_21      -0.0671161000
_diffrn_orient_matrix_UB_22      -0.0116507000
_diffrn_orient_matrix_UB_23      0.0118425000
_diffrn_orient_matrix_UB_31      0.0069252000
_diffrn_orient_matrix_UB_32      -0.1389430000
_diffrn_orient_matrix_UB_33      0.0610959000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1886
_reflns_number_total             2152
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.245
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.1024
_refine_ls_restrained_S_all      1.224
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2805
_refine_ls_wR_factor_ref         0.2952
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.941(3)
 0.059(3)
2. 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
3. Uiso/Uaniso restraints and constraints
P51 \\sim F52 \\sim F53 \\sim F54 \\sim F55 \\sim F56 \\sim F57: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 P61, F62, F63, F64, F65, F66, F67
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N11, C12, C13, C14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(P51)=Sof(F52)=Sof(F53)=Sof(F54)=Sof(F55)=Sof(F56)=Sof(F57)=0.5*(1-FVAR(2))
 Sof(P61)=Sof(F62)=Sof(F63)=Sof(F64)=Sof(F65)=Sof(F66)=Sof(F67)=0.5*FVAR(2)
 Fixed Sof: Cl11(0.5) C101(0.25) H10A(0.25) H10B(0.25)
6.a Free rotating group:
 P51(F52,F53,F54,F55,F56,F57), P61(F62,F63,F64,F65,F66,F67)
6.b Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C12(H12), C13(H13)
6.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I1 I 0.51960(5) 0.5000 0.28384(11) 0.0436(4) Uani 1 2 d S T P . .
Cl11 Cl 0.5399(4) 0.1372(7) 0.2253(17) 0.091(4) Uani 0.5 1 d . . . A 1
P51 P 0.3423(4) 0.0086(11) 0.2508(10) 0.036(4) Uani 0.33(2) 1 d . U . B -1
F52 F 0.2887(7) 0.1063(18) 0.233(3) 0.061(9) Uani 0.33(2) 1 d G U . B -1
F53 F 0.3073(9) -0.0960(18) 0.135(3) 0.049(7) Uani 0.33(2) 1 d G U . B -1
F54 F 0.3961(7) -0.0989(17) 0.269(3) 0.043(6) Uani 0.33(2) 1 d G U . B -1
F55 F 0.3775(9) 0.1034(18) 0.368(3) 0.063(9) Uani 0.33(2) 1 d G U . B -1
F56 F 0.3738(13) 0.0675(18) 0.099(2) 0.067(9) Uani 0.33(2) 1 d G U . B -1
F57 F 0.3110(13) -0.0601(19) 0.404(2) 0.073(9) Uani 0.33(2) 1 d G U . B -1
P61 P 0.3410(11) -0.002(2) 0.262(3) 0.055(9) Uani 0.17(2) 1 d . U . B -2
F62 F 0.2848(16) 0.078(3) 0.325(7) 0.055(9) Uani 0.17(2) 1 d G U . B -2
F63 F 0.2972(18) -0.114(3) 0.195(6) 0.056(9) Uani 0.17(2) 1 d G U . B -2
F64 F 0.3971(16) -0.083(4) 0.198(7) 0.057(9) Uani 0.17(2) 1 d G U . B -2
F65 F 0.3848(17) 0.110(3) 0.328(6) 0.055(9) Uani 0.17(2) 1 d G U . B -2
F66 F 0.336(3) 0.072(3) 0.092(3) 0.056(9) Uani 0.17(2) 1 d G U . B -2
F67 F 0.346(3) -0.076(3) 0.431(3) 0.056(9) Uani 0.17(2) 1 d G U . B -2
N1 N 0.4339(6) 0.5000 0.1418(16) 0.041(3) Uani 1 2 d S T P . .
N11 N 0.6059(5) 0.5000 0.4277(11) 0.0248(19) Uani 1 2 d S TU P . .
N17 N 0.7525(7) 0.5000 0.7100(17) 0.044(3) Uani 1 2 d S T P . .
C2 C 0.4077(7) 0.3894(12) 0.0966(15) 0.047(3) Uani 1 1 d . . . . .
H2 H 0.4245 0.3123 0.1303 0.057 Uiso 1 1 calc R . . . .
C3 C 0.3584(7) 0.3839(14) 0.0051(17) 0.052(3) Uani 1 1 d . . . . .
H3 H 0.3430 0.3050 -0.0268 0.063 Uiso 1 1 calc R . . . .
C4 C 0.3307(11) 0.5000 -0.041(2) 0.067(6) Uani 1 2 d S T P . .
H4 H 0.2957 0.5000 -0.1000 0.080 Uiso 1 2 calc RS T P . .
C12 C 0.6261(6) 0.6115(12) 0.4765(14) 0.043(2) Uani 1 1 d . U . . .
H12 H 0.6066 0.6871 0.4491 0.051 Uiso 1 1 calc R . . . .
C13 C 0.6766(6) 0.6159(13) 0.5685(15) 0.047(2) Uani 1 1 d . U . . .
H13 H 0.6927 0.6947 0.5979 0.057 Uiso 1 1 calc R . . . .
C14 C 0.7037(8) 0.5000 0.6182(17) 0.038(3) Uani 1 2 d S TU P . .
C18 C 0.7822(7) 0.6186(15) 0.7520(16) 0.053(3) Uani 1 1 d . . . . .
H18A H 0.7989 0.6558 0.6592 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.8127 0.6010 0.8288 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.7545 0.6778 0.7960 0.080 Uiso 1 1 calc GR . . . .
C101 C 0.519(2) 0.0000 0.093(6) 0.061(10) Uani 0.5 2 d S T P A 1
H10A H 0.4777 0.0000 0.0667 0.073 Uiso 0.5 2 calc RS T P A 1
H10B H 0.5417 0.0000 -0.0031 0.073 Uiso 0.5 2 calc RS T P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.271(13) . ?
I1 N11 2.290(11) . ?
Cl11 C101 1.86(3) . ?
P51 F52 1.5924 . ?
P51 F53 1.6577 . ?
P51 F54 1.6634 . ?
P51 F55 1.5981 . ?
P51 F56 1.6061 . ?
P51 F57 1.6499 . ?
P61 F62 1.6273 . ?
P61 F63 1.6276 . ?
P61 F64 1.6277 . ?
P61 F65 1.6273 . ?
P61 F66 1.6279 . ?
P61 F67 1.6269 . ?
N1 C2 1.347(15) 6_565 ?
N1 C2 1.347(15) . ?
N11 C12 1.311(13) 6_565 ?
N11 C12 1.311(13) . ?
N17 C14 1.34(2) . ?
N17 C18 1.447(16) . ?
N17 C18 1.447(16) 6_565 ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.413(19) . ?
C4 C3 1.413(19) 6_565 ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.375(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.414(16) . ?
C14 C13 1.414(16) 6_565 ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C101 Cl11 1.86(3) 6 ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 I1 N11 179.9(4) . . ?
F52 P51 F53 90.1 . . ?
F52 P51 F54 177.4 . . ?
F52 P51 F55 92.3 . . ?
F52 P51 F56 92.0 . . ?
F52 P51 F57 90.4 . . ?
F53 P51 F54 87.7 . . ?
F55 P51 F53 177.0 . . ?
F55 P51 F54 89.7 . . ?
F55 P51 F56 91.8 . . ?
F55 P51 F57 90.2 . . ?
F56 P51 F53 89.7 . . ?
F56 P51 F54 89.5 . . ?
F56 P51 F57 176.7 . . ?
F57 P51 F53 88.2 . . ?
F57 P51 F54 88.0 . . ?
F62 P61 F63 90.0 . . ?
F62 P61 F64 179.97(12) . . ?
F62 P61 F65 90.0 . . ?
F62 P61 F66 90.0 . . ?
F63 P61 F64 90.0 . . ?
F63 P61 F66 90.0 . . ?
F64 P61 F66 90.0 . . ?
F65 P61 F63 179.97(14) . . ?
F65 P61 F64 90.0 . . ?
F65 P61 F66 90.0 . . ?
F67 P61 F62 90.0 . . ?
F67 P61 F63 90.0 . . ?
F67 P61 F64 90.0 . . ?
F67 P61 F65 90.0 . . ?
F67 P61 F66 179.97(15) . . ?
C2 N1 I1 121.5(8) . . ?
C2 N1 I1 121.5(8) 6_565 . ?
C2 N1 C2 117.1(15) 6_565 . ?
C12 N11 I1 117.4(7) 6_565 . ?
C12 N11 I1 117.4(7) . . ?
C12 N11 C12 124.2(14) 6_565 . ?
C14 N17 C18 121.3(8) . 6_565 ?
C14 N17 C18 121.3(8) . . ?
C18 N17 C18 116.8(16) . 6_565 ?
N1 C2 H2 118.1 . . ?
N1 C2 C3 123.9(12) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(13) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C3 117.2(19) . 6_565 ?
C3 C4 H4 121.4 . . ?
C3 C4 H4 121.4 6_565 . ?
N11 C12 H12 120.2 . . ?
N11 C12 C13 119.5(12) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(12) . . ?
C14 C13 H13 120.1 . . ?
N17 C14 C13 121.6(8) . 6_565 ?
N17 C14 C13 121.6(8) . . ?
C13 C14 C13 116.8(16) . 6_565 ?
N17 C18 H18A 109.5 . . ?
N17 C18 H18B 109.5 . . ?
N17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl11 C101 Cl11 100(2) 6 . ?
Cl11 C101 H10A 111.8 6 . ?
Cl11 C101 H10A 111.8 . . ?
Cl11 C101 H10B 111.8 6 . ?
Cl11 C101 H10B 111.8 . . ?
H10A C101 H10B 109.5 . . ?


_ins_header                      
;
TITL OHS050_numabs in C2/m 
REM C2/m (#12 in standard setting)
CELL 1.54184  22.793443  10.391280   8.447648  90.0000  91.1683  90.0000
ZERR    4.00   0.002538   0.000889   0.000548   0.0000   0.0079   0.0000
LATT  7
SYMM -x, y,-z 
SFAC C H N F P Cl I
UNIT 50.00 64.00 12.00 24.00 4.00 4.00 4.00
TREF
HKLF 4
END
;
_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 1.745
_oxdiff_exptl_absorpt_empirical_full_min 0.541
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.941(3)
2 0.059(3)

####################################################################### 
# 
# 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_1b_3
_database_code_depnum_ccdc_archive 'CCDC 1996939'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H20 Ag N4, F6 P, C2 H4 Cl2'
_chemical_formula_sum            'C16 H24 Ag Cl2 F6 N4 P'
_chemical_formula_weight         596.13
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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                   7.7214(6)
_cell_length_b                   10.5840(8)
_cell_length_c                   14.3078(15)
_cell_angle_alpha                109.040(8)
_cell_angle_beta                 90.185(7)
_cell_angle_gamma                90.561(7)
_cell_volume                     1105.23(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3995
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.6110
_cell_measurement_theta_min      2.0940
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.287
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             596
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -20 0.0122
-1 -2 20 0.0282
11 -2 2 0.0986
-11 2 -2 0.0986
0 -15 5 0.0704
0 15 -5 0.0794
-8 11 -5 0.0882
-10 -6 0 0.1045
10 7 -1 0.1027
-2 11 8 0.0722
2 -15 6 0.0820

_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9887 2.0070 -20.0647 0.0846 -1.0128 -0.0639
-0.9887 -2.0070 20.0647 -0.0846 1.0128 0.0639
10.9818 -1.9754 1.9379 0.9680 0.0494 0.3119
-10.9818 1.9754 -1.9379 -0.9680 -0.0494 -0.3119
0.0118 -14.9741 4.9503 -0.1942 -0.0306 0.9879
-0.0118 14.9741 -4.9503 0.1942 0.0306 -0.9879
-7.9944 10.9658 -4.9245 -0.5810 -0.0356 -0.8545
-9.9776 -6.0085 0.0279 -0.9825 -0.1023 0.2334
9.9765 7.0071 -1.0269 0.9943 0.0693 -0.2975
-2.0002 10.9719 8.0871 -0.0189 0.6382 -0.7887
2.0085 -14.9706 5.9428 -0.0123 0.0189 1.0187

_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15571
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  88.00   1.00   32.00    --   19.23  57.00-180.00   90
  2  ω    -11.00  89.00   1.00   32.00    --   19.23  77.00 -60.00  100
  3  ω    -20.00  61.00   1.00   32.00    --   19.23 -99.00  60.00   81
  4  ω    -51.00  49.00   1.00   32.00    --   19.23 -77.00-180.00  100
  5  ω    -25.00  92.00   1.00   32.00    --   19.23  19.00 120.00  117
  6  ω    -91.00   7.00   1.00   32.00    --  -18.45 -37.00-180.00   98
  7  ω     35.00  95.00   1.00   32.00    --   19.23 178.00-150.00   60
  8  ω    -20.00  25.00   1.00   32.00    --   19.23 -99.00 -60.00   45
  9  ω     34.00  96.00   1.00   32.00    --   19.23-178.00  30.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0903019000
_diffrn_orient_matrix_UB_12      0.0135674000
_diffrn_orient_matrix_UB_13      0.0015878000
_diffrn_orient_matrix_UB_21      -0.0012548000
_diffrn_orient_matrix_UB_22      0.0193520000
_diffrn_orient_matrix_UB_23      0.0523506000
_diffrn_orient_matrix_UB_31      0.0168492000
_diffrn_orient_matrix_UB_32      -0.0668428000
_diffrn_orient_matrix_UB_33      -0.0026689000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4013
_reflns_number_total             4822
_reflns_odcompleteness_completeness 99.98
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.518
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.035
_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)+(0.1110P)²+5.9920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2082
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8996(13)
 0.1004(13)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C102(H10C,H10D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.65664(9) 0.52957(7) 0.08935(5) 0.0419(2) Uani 1 1 d . . . . .
Cl11 Cl 0.2190(3) 0.7576(2) 0.85884(17) 0.0492(5) Uani 1 1 d . . . . .
Cl12 Cl 0.3871(4) 1.1685(2) 0.94765(19) 0.0553(6) Uani 1 1 d . . . . .
P51 P 0.7751(3) 0.85029(18) 0.70620(16) 0.0328(4) Uani 1 1 d . . . . .
F52 F 0.7860(9) 0.8894(7) 0.6066(5) 0.0663(17) Uani 1 1 d . . . . .
F53 F 0.8745(8) 0.7135(5) 0.6539(5) 0.0642(17) Uani 1 1 d . . . . .
F54 F 0.7664(8) 0.8129(6) 0.8049(5) 0.0589(15) Uani 1 1 d . . . . .
F55 F 0.6786(8) 0.9870(5) 0.7573(5) 0.0616(16) Uani 1 1 d . . . . .
F56 F 0.5934(7) 0.7764(5) 0.6729(5) 0.0578(15) Uani 1 1 d . . . . .
F57 F 0.9581(7) 0.9241(5) 0.7396(4) 0.0493(13) Uani 1 1 d . . . . .
N1 N 0.5274(8) 0.5988(7) 0.2247(5) 0.0347(14) Uani 1 1 d . . . . .
N7 N 0.2924(9) 0.7355(7) 0.5023(5) 0.0381(15) Uani 1 1 d . . . . .
N11 N 0.7923(9) 0.4601(7) -0.0424(5) 0.0397(16) Uani 1 1 d . . . . .
N17 N 1.0376(9) 0.3107(6) -0.3167(5) 0.0375(15) Uani 1 1 d . . . . .
C2 C 0.4970(10) 0.7283(8) 0.2713(6) 0.0360(17) Uani 1 1 d . . . . .
H2 H 0.5282 0.7881 0.2388 0.043 Uiso 1 1 calc R . . . .
C3 C 0.4243(11) 0.7800(8) 0.3622(6) 0.0376(17) Uani 1 1 d . . . . .
H3 H 0.4112 0.8718 0.3906 0.045 Uiso 1 1 calc R . . . .
C4 C 0.3682(10) 0.6912(7) 0.4135(6) 0.0333(16) Uani 1 1 d . . . . .
C5 C 0.3981(10) 0.5546(8) 0.3638(6) 0.0350(16) Uani 1 1 d . . . . .
H5 H 0.3672 0.4917 0.3936 0.042 Uiso 1 1 calc R . . . .
C6 C 0.4717(10) 0.5139(7) 0.2727(6) 0.0334(16) Uani 1 1 d . . . . .
H6 H 0.4850 0.4226 0.2413 0.040 Uiso 1 1 calc R . . . .
C8 C 0.2802(14) 0.8780(9) 0.5567(7) 0.051(2) Uani 1 1 d . . . . .
H8A H 0.3923 0.9126 0.5822 0.076 Uiso 1 1 calc GR . . . .
H8B H 0.2007 0.8914 0.6104 0.076 Uiso 1 1 calc GR . . . .
H8C H 0.2394 0.9239 0.5131 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.2552(11) 0.6454(8) 0.5569(6) 0.0395(18) Uani 1 1 d . . . . .
H9A H 0.1740 0.5781 0.5202 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.2064 0.6946 0.6197 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.3602 0.6038 0.5670 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.8459(10) 0.5389(7) -0.0949(6) 0.0338(15) Uani 1 1 d . . . . .
H12 H 0.8231 0.6297 -0.0683 0.041 Uiso 1 1 calc R . . . .
C13 C 0.9290(10) 0.4976(7) -0.1819(6) 0.0347(17) Uani 1 1 d . . . . .
H13 H 0.9641 0.5591 -0.2121 0.042 Uiso 1 1 calc R . . . .
C14 C 0.9632(10) 0.3584(7) -0.2277(6) 0.0328(16) Uani 1 1 d . . . . .
C15 C 0.9116(10) 0.2756(7) -0.1731(6) 0.0340(16) Uani 1 1 d . . . . .
H15 H 0.9331 0.1844 -0.1975 0.041 Uiso 1 1 calc R . . . .
C16 C 0.8305(11) 0.3281(8) -0.0849(6) 0.0388(17) Uani 1 1 d . . . . .
H16 H 0.7988 0.2700 -0.0511 0.047 Uiso 1 1 calc R . . . .
C18 C 1.0913(12) 0.4001(9) -0.3700(6) 0.0407(18) Uani 1 1 d . . . . .
H18A H 0.9944 0.4523 -0.3773 0.061 Uiso 1 1 calc GR . . . .
H18B H 1.1329 0.3485 -0.4341 0.061 Uiso 1 1 calc GR . . . .
H18C H 1.1820 0.4584 -0.3337 0.061 Uiso 1 1 calc GR . . . .
C19 C 1.0707(13) 0.1675(8) -0.3609(7) 0.046(2) Uani 1 1 d . . . . .
H19A H 1.1179 0.1503 -0.4259 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.9641 0.1183 -0.3655 0.069 Uiso 1 1 calc GR . . . .
H19C H 1.1517 0.1402 -0.3204 0.069 Uiso 1 1 calc GR . . . .
C101 C 0.3322(13) 0.9074(8) 0.8626(7) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.4542 0.8997 0.8759 0.056 Uiso 1 1 calc R . . . .
H10B H 0.3214 0.9221 0.7994 0.056 Uiso 1 1 calc R . . . .
C102 C 0.2572(14) 1.0208(10) 0.9415(8) 0.052(2) Uani 1 1 d . . . . .
H10C H 0.2612 1.0043 1.0043 0.063 Uiso 1 1 calc R . . . .
H10D H 0.1375 1.0334 0.9261 0.063 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.093(7) . ?
Ag1 N11 2.077(8) . ?
Cl11 C101 1.789(8) . ?
Cl12 C102 1.826(10) . ?
P51 F52 1.611(6) . ?
P51 F53 1.601(6) . ?
P51 F54 1.587(6) . ?
P51 F55 1.587(6) . ?
P51 F56 1.593(6) . ?
P51 F57 1.602(5) . ?
N1 C2 1.338(10) . ?
N1 C6 1.365(10) . ?
N7 C4 1.341(11) . ?
N7 C8 1.459(11) . ?
N7 C9 1.443(10) . ?
N11 C12 1.355(10) . ?
N11 C16 1.364(11) . ?
N17 C14 1.340(11) . ?
N17 C18 1.453(10) . ?
N17 C19 1.464(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.433(10) . ?
C4 C5 1.409(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(12) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.345(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.432(11) . ?
C14 C15 1.406(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(12) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C102 1.478(14) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?

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
N11 Ag1 N1 178.1(3) . . ?
F53 P51 F52 90.8(4) . . ?
F53 P51 F57 89.4(3) . . ?
F54 P51 F52 179.3(4) . . ?
F54 P51 F53 89.3(4) . . ?
F54 P51 F56 89.3(3) . . ?
F54 P51 F57 90.6(3) . . ?
F55 P51 F52 88.5(4) . . ?
F55 P51 F53 179.1(3) . . ?
F55 P51 F54 91.4(4) . . ?
F55 P51 F56 90.1(3) . . ?
F55 P51 F57 90.0(3) . . ?
F56 P51 F52 91.4(3) . . ?
F56 P51 F53 90.4(3) . . ?
F56 P51 F57 179.8(3) . . ?
F57 P51 F52 88.7(3) . . ?
C2 N1 Ag1 123.0(5) . . ?
C2 N1 C6 115.2(7) . . ?
C6 N1 Ag1 121.8(5) . . ?
C4 N7 C8 121.3(7) . . ?
C4 N7 C9 120.7(7) . . ?
C9 N7 C8 116.6(7) . . ?
C12 N11 Ag1 123.8(6) . . ?
C12 N11 C16 114.2(7) . . ?
C16 N11 Ag1 121.9(5) . . ?
C14 N17 C18 120.8(7) . . ?
C14 N17 C19 120.5(7) . . ?
C18 N17 C19 118.7(7) . . ?
N1 C2 H2 117.2 . . ?
N1 C2 C3 125.6(7) . . ?
C3 C2 H2 117.2 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
N7 C4 C3 122.2(7) . . ?
N7 C4 C5 122.7(7) . . ?
C5 C4 C3 115.1(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.6 . . ?
N1 C6 H6 118.0 . . ?
C5 C6 N1 124.0(7) . . ?
C5 C6 H6 118.0 . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N11 C12 H12 117.1 . . ?
C13 C12 N11 125.9(7) . . ?
C13 C12 H12 117.1 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(7) . . ?
C14 C13 H13 120.2 . . ?
N17 C14 C13 122.2(7) . . ?
N17 C14 C15 122.7(7) . . ?
C15 C14 C13 115.2(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
N11 C16 H16 117.7 . . ?
C15 C16 N11 124.7(7) . . ?
C15 C16 H16 117.7 . . ?
N17 C18 H18A 109.5 . . ?
N17 C18 H18B 109.5 . . ?
N17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N17 C19 H19A 109.5 . . ?
N17 C19 H19B 109.5 . . ?
N17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl11 C101 H10A 109.9 . . ?
Cl11 C101 H10B 109.9 . . ?
H10A C101 H10B 108.3 . . ?
C102 C101 Cl11 108.7(7) . . ?
C102 C101 H10A 109.9 . . ?
C102 C101 H10B 109.9 . . ?
Cl12 C102 H10C 110.4 . . ?
Cl12 C102 H10D 110.4 . . ?
C101 C102 Cl12 106.7(7) . . ?
C101 C102 H10C 110.4 . . ?
C101 C102 H10D 110.4 . . ?
H10C C102 H10D 108.6 . . ?


_ins_header                      
;
TITL OHS060_numabs in P-1 
REM P-1 (#2 in standard setting)
CELL 0.71073   7.721350  10.584033  14.307786 109.0396  90.1851  90.5614
ZERR    2.00   0.000632   0.000815   0.001500   0.0083   0.0075   0.0066
LATT  1
SFAC C H N F P Cl Ag
UNIT 32.00 48.00 8.00 12.00 2.00 4.00 2.00
TREF
HKLF 4
END
;
_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 1.232
_oxdiff_exptl_absorpt_empirical_full_min 0.867
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8996(13)
2 0.1004(13)

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1996943'
loop_
_audit_author_name
_audit_author_address
'Kari Rissanen'
;University of Jyvaskyla
Finland
;
_audit_update_record             
;
2020-04-15 deposited with the CCDC.	2020-06-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H20 I N4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C15 H22 Cl2 F6 I N4 P'
_chemical_formula_weight         601.13
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 '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'
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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.9904(3)
_cell_length_b                   10.3032(2)
_cell_length_c                   11.8320(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.588(4)
_cell_angle_gamma                90
_cell_volume                     1107.47(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2125
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.5780
_cell_measurement_theta_min      1.9110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 7 -15 0.0820
-5 -7 15 0.0820
12 0 2 0.1806
-12 0 -2 0.1926
1 -13 -8 0.1287
-1 13 8 0.1287
-6 -9 -7 0.1584
-10 10 5 0.1738
6 9 7 0.1209
10 5 4 0.1456
10 -10 -5 0.1997
-1 -3 15 0.0726
0 1 15 0.0641
-6 0 17 0.0733
3 -6 -15 0.1241
3 14 -3 0.1308
-3 13 -4 0.1360
-4 2 -13 0.1294
-2 -9 -11 0.1257
5 0 12 0.0880
3 6 12 0.0833
4 -12 5 0.1657
-14 -3 10 0.1644
-12 4 13 0.1573

_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.164
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0000 7.0000 -15.0000 0.1918 -1.0025 -0.0091
-5.0000 -7.0000 15.0000 -0.1918 1.0025 0.0091
12.0000 0.0000 2.0000 -0.9580 -0.0580 0.2780
-12.0000 -0.0000 -2.0000 0.9580 0.0580 -0.2780
1.0000 -13.0000 -8.0000 -0.0879 -0.0101 -1.0210
-1.0000 13.0000 8.0000 0.0879 0.0101 1.0210
-6.0000 -9.0000 -7.0000 0.4834 0.0086 -0.8736
-10.0000 10.0000 5.0000 0.7934 0.0711 0.5846
6.0000 9.0000 7.0000 -0.4834 -0.0086 0.8736
10.0000 5.0000 4.0000 -0.7718 -0.0855 0.6058
10.0000 -10.0000 -5.0000 -0.7934 -0.0711 -0.5846
-1.0000 -3.0000 15.0000 -0.4164 0.8306 0.3150
0.0000 1.0000 15.0000 -0.4161 0.6974 0.5685
-6.0000 -0.0000 17.0000 -0.0429 0.9020 0.4724
3.0000 -6.0000 -15.0000 0.0969 -0.5859 -0.8109
3.0000 14.0000 -3.0000 0.1257 -0.6051 0.7764
-3.0000 13.0000 -4.0000 0.5859 -0.5460 0.5784
-4.0000 2.0000 -13.0000 0.7146 -0.6389 -0.3936
-2.0000 -9.0000 -11.0000 0.2994 -0.2371 -0.9395
5.0000 -0.0000 12.0000 -0.7230 0.5174 0.4951
3.0000 6.0000 12.0000 -0.4599 0.3629 0.8140
4.0000 -12.0000 5.0000 -0.6710 0.5515 -0.4680
-14.0000 -3.0000 10.0000 0.7036 0.7560 -0.0824
-12.0000 4.0000 13.0000 0.5985 0.6653 0.4674

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.259
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  75.00   1.00    1.00    --   19.23  77.00  90.00   70
  2  ω     -9.00  89.00   1.00    1.00    --   19.23  77.00-150.00   98
  3  ω     63.00  88.00   1.00    1.00    --   19.23  77.00-120.00   25
  4  ω    -10.00  17.00   1.00    1.00    --   19.23  77.00 -30.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0750030000
_diffrn_orient_matrix_UB_12      0.0188379000
_diffrn_orient_matrix_UB_13      -0.0289952000
_diffrn_orient_matrix_UB_21      -0.0129204000
_diffrn_orient_matrix_UB_22      -0.0300598000
_diffrn_orient_matrix_UB_23      0.0484976000
_diffrn_orient_matrix_UB_31      0.0175059000
_diffrn_orient_matrix_UB_32      0.0589835000
_diffrn_orient_matrix_UB_33      0.0339655000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2306
_reflns_number_total             2652
_reflns_odcompleteness_completeness 100.00
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.043
_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)+(0.0225P)²+0.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0702
_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. Others
 Fixed Sof: F52(0.5) F53(0.5) F54(0.5) F55(0.5) F56(0.5) F57(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C12(H12), C13(H13)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I1 I 0.38842(3) 0.7500 0.21872(2) 0.02163(9) Uani 1 2 d S T P . .
Cl11 Cl 0.39952(12) 0.39003(10) 0.36296(14) 0.0768(4) Uani 1 1 d . . . . .
P51 P 0.87559(11) 0.2500 0.21828(9) 0.0199(2) Uani 1 2 d S T P . .
F52 F 0.9674(4) 0.3159(3) 0.1531(3) 0.0365(9) Uani 0.5 1 d . . . A -1
F53 F 0.9924(4) 0.3694(3) 0.2593(4) 0.0336(8) Uani 0.5 1 d . . . A -1
F54 F 0.9724(4) 0.3215(3) 0.3442(3) 0.0350(9) Uani 0.5 1 d . . . A -1
F55 F 0.7845(4) 0.3237(4) 0.2835(4) 0.0440(10) Uani 0.5 1 d . . . A -1
F56 F 0.7603(4) 0.3629(3) 0.1781(4) 0.0391(10) Uani 0.5 1 d . . . A -1
F57 F 0.7796(4) 0.3287(4) 0.0926(3) 0.0375(9) Uani 0.5 1 d . . . A -1
N1 N 0.1428(3) 0.7500 0.1443(3) 0.0215(7) Uani 1 2 d S T P . .
N7 N -0.3133(4) 0.7500 0.0056(3) 0.0257(8) Uani 1 2 d S T P . .
N11 N 0.6357(3) 0.7500 0.2934(3) 0.0217(7) Uani 1 2 d S T P . .
N17 N 1.0885(3) 0.7500 0.4055(3) 0.0221(7) Uani 1 2 d S T P . .
C2 C 0.0665(3) 0.8611(3) 0.1213(3) 0.0224(6) Uani 1 1 d . . . . .
H2 H 0.1185 0.9389 0.1375 0.027 Uiso 1 1 calc R . . . .
C3 C -0.0834(3) 0.8665(3) 0.0753(3) 0.0217(6) Uani 1 1 d . . . . .
H3 H -0.1313 0.9462 0.0606 0.026 Uiso 1 1 calc R . . . .
C4 C -0.1651(4) 0.7500 0.0503(3) 0.0182(8) Uani 1 2 d S T P . .
C8 C -0.3956(3) 0.8717(3) -0.0219(3) 0.0339(8) Uani 1 1 d . . . . .
H8A H -0.3616 0.9248 0.0514 0.051 Uiso 1 1 calc GR . . . .
H8B H -0.4985 0.8536 -0.0483 0.051 Uiso 1 1 calc GR . . . .
H8C H -0.3808 0.9167 -0.0868 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.7118(3) 0.6391(3) 0.3128(3) 0.0247(6) Uani 1 1 d . . . . .
H12 H 0.6605 0.5612 0.2991 0.030 Uiso 1 1 calc R . . . .
C13 C 0.8606(3) 0.6346(3) 0.3517(3) 0.0225(6) Uani 1 1 d . . . . .
H13 H 0.9084 0.5548 0.3650 0.027 Uiso 1 1 calc R . . . .
C14 C 0.9419(4) 0.7500 0.3717(3) 0.0184(8) Uani 1 2 d S T P . .
C18 C 1.1731(3) 0.6305(3) 0.4375(3) 0.0338(8) Uani 1 1 d . . . . .
H18A H 1.1845 0.6021 0.5183 0.051 Uiso 1 1 calc GR . . . .
H18B H 1.2684 0.6455 0.4383 0.051 Uiso 1 1 calc GR . . . .
H18C H 1.1225 0.5650 0.3772 0.051 Uiso 1 1 calc GR . . . .
C101 C 0.3064(7) 0.2500 0.3594(7) 0.069(2) Uani 1 2 d S T P . .
H10A H 0.2154 0.2500 0.2846 0.082 Uiso 1 2 calc RS T P . .
H10B H 0.2805 0.2500 0.4299 0.082 Uiso 1 2 calc RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.236(3) . ?
I1 N11 2.251(3) . ?
Cl11 C101 1.708(3) . ?
P51 F52 1.576(3) . ?
P51 F53 1.624(3) . ?
P51 F54 1.580(3) . ?
P51 F55 1.608(3) . ?
P51 F56 1.565(3) . ?
P51 F57 1.613(4) . ?
N1 C2 1.339(3) 4_575 ?
N1 C2 1.339(3) . ?
N7 C4 1.349(5) . ?
N7 C8 1.460(3) 4_575 ?
N7 C8 1.460(3) . ?
N11 C12 1.338(3) 4_575 ?
N11 C12 1.338(3) . ?
N17 C14 1.348(5) . ?
N17 C18 1.452(3) 4_575 ?
N17 C18 1.452(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(3) . ?
C4 C3 1.412(3) 4_575 ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.361(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(3) . ?
C14 C13 1.404(3) 4_575 ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C101 Cl11 1.708(3) 4_565 ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 I1 N11 179.91(11) . . ?
F52 P51 F54 90.5(2) . . ?
F55 P51 F53 88.77(19) . . ?
F55 P51 F57 88.1(2) . . ?
F56 P51 F52 92.0(2) . . ?
F56 P51 F53 82.79(19) . . ?
F56 P51 F54 91.4(2) . . ?
F57 P51 F53 88.41(19) . . ?
C2 N1 I1 121.21(16) 4_575 . ?
C2 N1 I1 121.21(16) . . ?
C2 N1 C2 117.6(3) . 4_575 ?
C4 N7 C8 120.80(17) . 4_575 ?
C4 N7 C8 120.80(17) . . ?
C8 N7 C8 118.3(3) 4_575 . ?
C12 N11 I1 121.32(17) 4_575 . ?
C12 N11 I1 121.32(17) . . ?
C12 N11 C12 117.2(3) . 4_575 ?
C14 N17 C18 121.36(16) . 4_575 ?
C14 N17 C18 121.36(17) . . ?
C18 N17 C18 116.0(3) 4_575 . ?
N1 C2 H2 118.2 . . ?
N1 C2 C3 123.5(3) . . ?
C3 C2 H2 118.2 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
N7 C4 C3 121.77(17) . 4_575 ?
N7 C4 C3 121.77(17) . . ?
C3 C4 C3 116.5(3) 4_575 . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N11 C12 H12 118.3 . . ?
N11 C12 C13 123.4(3) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
N17 C14 C13 122.08(17) . 4_575 ?
N17 C14 C13 122.08(17) . . ?
C13 C14 C13 115.8(3) . 4_575 ?
N17 C18 H18A 109.5 . . ?
N17 C18 H18B 109.5 . . ?
N17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl11 C101 Cl11 115.3(3) . 4_565 ?
Cl11 C101 H10A 108.5 4_565 . ?
Cl11 C101 H10A 108.5 . . ?
Cl11 C101 H10B 108.5 . . ?
Cl11 C101 H10B 108.5 4_565 . ?
H10A C101 H10B 107.5 . . ?


_ins_header                      
;
TITL OHS067_numabs in P2(1)/m 
REM P2(1)/m (#11 in standard setting)
CELL 0.71073   9.990374  10.303157  11.831977  90.0000 114.5881  90.0000
ZERR    2.00   0.000303   0.000249   0.000392   0.0000   0.0037   0.0000
LATT  1
SYMM -x, y+1/2,-z 
SFAC C H N F P Cl I
UNIT 30.00 44.00 8.00 12.00 2.00 4.00 2.00
TREF
HKLF 4
END
;
_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 1.109
_oxdiff_exptl_absorpt_empirical_full_min 0.911
