# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1553566'
_audit_update_record             
;
2017-06-01 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H8 Ag I2 N'
_chemical_formula_weight         431.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.8097(8)
_cell_length_b                   7.5317(3)
_cell_length_c                   9.9117(4)
_cell_angle_alpha                90
_cell_angle_beta                 123.617(5)
_cell_angle_gamma                90
_cell_volume                     920.67(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1500
_cell_measurement_theta_min      4.9220
_cell_measurement_theta_max      27.4710

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.115
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    8.816
_shelx_estimated_absorpt_T_min   'not measured'
_shelx_estimated_absorpt_T_max   'not measured'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3817
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.169
_diffrn_reflns_theta_max         25.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             914
_reflns_number_gt                812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_cell_refinement       
;                                                                   
CrysAlisPro, Agilent Technologies,                                  
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)           
(compiled Aug 13 2014,18:06:01)                                     
;
_computing_data_collection       
;                                                                   
CrysAlisPro, Agilent Technologies,                                  
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)           
(compiled Aug 13 2014,18:06:01)                                     
;
_computing_data_reduction        
;                                                                   
CrysAlisPro, Agilent Technologies,                                  
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)           
(compiled Aug 13 2014,18:06:01)                                     
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+3.8078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         914
_refine_ls_number_parameters     55
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.004

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 0.53956(2) 0.0000 0.82013(3) 0.03990(8) Uani 1 2 d S T P . .
I2 I 0.33341(3) 0.5000 0.79704(3) 0.04016(9) Uani 1 2 d S T P . .
Ag1 Ag 0.5000 0.24825(5) 1.0000 0.04612(11) Uani 1 2 d S T P . .
N1 N 0.1196(3) 0.0000 0.6255(4) 0.0297(10) Uani 1 2 d S T P . .
C3 C 0.2313(4) 0.0000 0.6568(5) 0.0411(15) Uani 1 2 d DS T P . .
H3A H 0.2330(14) 0.0000 0.5616(13) 0.062 Uiso 1 2 d DS U P . .
H3B H 0.265(6) 0.097(10) 0.703(8) 0.062 Uiso 0.5 1 d . U P . .
C1 C 0.0582(2) 0.1621(4) 0.5268(3) 0.0301(8) Uani 1 1 d . . . . .
H1A H 0.0933 0.2677 0.5910 0.036 Uiso 1 1 calc R U . . .
H1B H 0.0617 0.1676 0.4320 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1332(4) 0.0000 0.7897(5) 0.0448(15) Uani 1 2 d DS T P . .
H2A H 0.170(6) -0.126(11) 0.867(8) 0.067 Uiso 0.5 1 d . U P . .
H2B H 0.0704(8) 0.0000 0.795(2) 0.067 Uiso 1 2 d DS U 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 Ag1 2.8590(4) . ?
I1 Ag1 2.8591(4) 5_657 ?
I2 Ag1 2.8694(4) 5_667 ?
I2 Ag1 2.8694(4) . ?
Ag1 I1 2.8590(4) 5_657 ?
Ag1 I2 2.8694(4) 5_667 ?
N1 C3 1.505(7) . ?
N1 C1 1.513(3) 6 ?
N1 C1 1.513(3) . ?
N1 C2 1.525(6) . ?
C3 H3A 0.958(14) . ?
C3 H3B 0.86(7) . ?
C1 C1 1.497(6) 2_556 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 1.15(7) . ?
C2 H2B 0.963(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 I1 Ag1 81.684(16) . 5_657 ?
Ag1 I2 Ag1 82.723(15) 5_667 . ?
I1 Ag1 I1 98.316(16) 5_657 . ?
I1 Ag1 I2 112.859(9) 5_657 5_667 ?
I1 Ag1 I2 118.414(10) . 5_667 ?
I1 Ag1 I2 118.414(10) 5_657 . ?
I1 Ag1 I2 112.859(9) . . ?
I2 Ag1 I2 97.277(15) 5_667 . ?
C3 N1 C1 109.4(2) . 6 ?
C3 N1 C1 109.4(3) . . ?
C1 N1 C1 107.6(3) 6 . ?
C3 N1 C2 107.4(3) . . ?
C1 N1 C2 111.5(2) 6 . ?
C1 N1 C2 111.5(2) . . ?
N1 C3 H3A 114.9(11) . . ?
N1 C3 H3B 111(6) . . ?
H3A C3 H3B 102(6) . . ?
C1 C1 N1 113.0(3) 2_556 . ?
C1 C1 H1A 109.0 2_556 . ?
N1 C1 H1A 109.0 . . ?
C1 C1 H1B 109.0 2_556 . ?
N1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 H2A 117(4) . . ?
N1 C2 H2B 120.1(10) . . ?
H2A C2 H2B 94(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 C1 173.2(3) . . . 2_556 ?
C1 N1 C1 C1 54.5(5) 6 . . 2_556 ?
C2 N1 C1 C1 -68.1(4) . . . 2_556 ?

_refine_diff_density_max         0.788
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.161

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

data_14
_database_code_depnum_ccdc_archive 'CCDC 1553563'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'C20 H20 Ag3 I4 P'
_chemical_name_systematic        
;
 'C20 H20 Ag3 I4 P' 
;
_chemical_formula_moiety         'Ag3 I4, C20 H20 P'
_chemical_formula_sum            'C20 H20 Ag3 I4 P'
_chemical_formula_weight         1122.54
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8812(10)
_cell_length_b                   25.6384(15)
_cell_length_c                   8.4883(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.577(8)
_cell_angle_gamma                90
_cell_volume                     2657.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8440
_cell_measurement_theta_min      3.5610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,                        
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.806
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11218
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.478
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3739
_reflns_number_total             4833
_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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.430
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0905P)²+69.8103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.1936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.71782(3) 0.33889(2) -0.41596(4) 0.06195(10) Uani 1 1 d . . . . .
Ag2 Ag 0.73051(3) 0.26545(2) -0.10140(4) 0.05983(10) Uani 1 1 d . . . . .
Ag3 Ag 0.71881(3) 0.33538(2) 0.19447(4) 0.05662(9) Uani 1 1 d . . . . .
I1 I 0.79054(2) 0.37128(2) -0.07565(3) 0.04440(7) Uani 1 1 d . . . . .
I2 I 0.56759(2) 0.24798(2) 0.06926(3) 0.04277(6) Uani 1 1 d . . . . .
I3 I 0.62682(2) 0.41494(2) 0.33957(3) 0.04736(7) Uani 1 1 d . . . . .
I4 I 0.90621(2) 0.30544(2) 0.48117(3) 0.04794(7) Uani 1 1 d . . . . .
P1 P 0.24087(7) 0.42669(3) 0.33140(10) 0.0356(2) Uani 1 1 d . . . . .
C1 C 0.3305(3) 0.46846(15) 0.2610(4) 0.0446(10) Uani 1 1 d . . . . .
H1A H 0.3391 0.5013 0.3203 0.053 Uiso 1 1 calc R . . . .
H1B H 0.4021 0.4522 0.2890 0.053 Uiso 1 1 calc R . . . .
C2 C 0.2912(4) 0.47907(17) 0.0819(5) 0.0625(14) Uani 1 1 d . . . . .
H2A H 0.3424 0.5013 0.0534 0.094 Uiso 1 1 calc R . . . .
H2B H 0.2842 0.4468 0.0219 0.094 Uiso 1 1 calc R . . . .
H2C H 0.2211 0.4960 0.0532 0.094 Uiso 1 1 calc R . . . .
C11 C 0.1173(3) 0.46023(12) 0.3100(4) 0.0352(9) Uani 1 1 d . . . . .
C12 C 0.1122(3) 0.51354(13) 0.2956(4) 0.0446(10) Uani 1 1 d . . . . .
H12 H 0.1736 0.5317 0.2908 0.054 Uiso 1 1 calc R . . . .
C13 C 0.0167(3) 0.54157(14) 0.2878(4) 0.0527(12) Uani 1 1 d . . . . .
H13 H 0.0154 0.5778 0.2836 0.063 Uiso 1 1 calc R . . . .
C14 C -0.0741(3) 0.51389(17) 0.2868(5) 0.0599(12) Uani 1 1 d . . . . .
H14 H -0.1381 0.5320 0.2788 0.072 Uiso 1 1 calc R . . . .
C15 C -0.0747(3) 0.46107(17) 0.2968(5) 0.0538(12) Uani 1 1 d . . . . .
H15 H -0.1380 0.4436 0.2966 0.065 Uiso 1 1 calc R . . . .
C16 C 0.0209(2) 0.43285(14) 0.3076(4) 0.0404(10) Uani 1 1 d . . . . .
H16 H 0.0210 0.3966 0.3132 0.048 Uiso 1 1 calc R . . . .
C21 C 0.3061(3) 0.40928(13) 0.5463(4) 0.0411(10) Uani 1 1 d . . . . .
C22 C 0.4069(4) 0.42932(19) 0.6310(6) 0.0722(16) Uani 1 1 d . . . . .
H22 H 0.4406 0.4546 0.5855 0.087 Uiso 1 1 calc R . . . .
C23 C 0.4577(4) 0.4085(2) 0.7969(6) 0.100(2) Uani 1 1 d . . . . .
H23 H 0.5287 0.4189 0.8551 0.120 Uiso 1 1 calc R . . . .
C24 C 0.4085(4) 0.37560(19) 0.8700(5) 0.0743(16) Uani 1 1 d . . . . .
H24 H 0.4432 0.3638 0.9775 0.089 Uiso 1 1 calc R . . . .
C25 C 0.3047(5) 0.35950(17) 0.7818(5) 0.0874(18) Uani 1 1 d . . . . .
H25 H 0.2680 0.3376 0.8336 0.105 Uiso 1 1 calc R . . . .
C26 C 0.2518(3) 0.37448(16) 0.6180(5) 0.0557(13) Uani 1 1 d . . . . .
H26 H 0.1828 0.3617 0.5590 0.067 Uiso 1 1 calc R . . . .
C31 C 0.2162(3) 0.36690(12) 0.2117(4) 0.0369(9) Uani 1 1 d . . . . .
C32 C 0.1207(3) 0.35934(14) 0.0841(4) 0.0489(11) Uani 1 1 d . . . . .
H32 H 0.0669 0.3850 0.0569 0.059 Uiso 1 1 calc R . . . .
C33 C 0.1052(4) 0.31271(18) -0.0044(6) 0.0650(15) Uani 1 1 d . . . . .
H33 H 0.0409 0.3071 -0.0917 0.078 Uiso 1 1 calc R . . . .
C34 C 0.1850(4) 0.27514(16) 0.0375(5) 0.0649(13) Uani 1 1 d . . . . .
H34 H 0.1742 0.2440 -0.0216 0.078 Uiso 1 1 calc R . . . .
C35 C 0.2799(3) 0.28281(16) 0.1645(5) 0.0640(14) Uani 1 1 d . . . . .
H35 H 0.3335 0.2571 0.1923 0.077 Uiso 1 1 calc R . . . .
C36 C 0.2956(3) 0.32888(15) 0.2511(4) 0.0506(11) Uani 1 1 d . . . . .
H36 H 0.3606 0.3345 0.3372 0.061 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 Ag2 3.1344(5) 4_565 ?
Ag1 Ag2 3.2286(5) . ?
Ag1 Ag3 3.3121(5) 1_554 ?
Ag1 I1 2.8614(4) . ?
Ag1 I2 2.9269(5) 4_565 ?
Ag1 I3 2.8163(4) 1_554 ?
Ag1 I4 2.9559(5) 1_554 ?
Ag2 Ag1 3.1344(5) 4_566 ?
Ag2 Ag3 3.1282(5) . ?
Ag2 Ag3 3.0889(5) 4_565 ?
Ag2 I1 2.8109(4) . ?
Ag2 I2 2.9395(5) . ?
Ag2 I2 2.9325(5) 4_565 ?
Ag2 I4 2.8119(4) 4_565 ?
Ag3 Ag1 3.3121(5) 1_556 ?
Ag3 Ag2 3.0889(5) 4_566 ?
Ag3 I1 2.8823(5) . ?
Ag3 I2 2.9371(4) . ?
Ag3 I3 2.8304(4) . ?
Ag3 I4 2.9319(5) . ?
I2 Ag1 2.9269(5) 4_566 ?
I2 Ag2 2.9325(5) 4_566 ?
I3 Ag1 2.8162(4) 1_556 ?
I4 Ag1 2.9559(5) 1_556 ?
I4 Ag2 2.8119(4) 4_566 ?
P1 C1 1.810(4) . ?
P1 C11 1.767(3) . ?
P1 C21 1.805(3) . ?
P1 C31 1.810(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.466(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C11 C12 1.372(5) . ?
C11 C16 1.421(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.409(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.365(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.405(5) . ?
C16 H16 0.9300 . ?
C21 C22 1.369(6) . ?
C21 C26 1.388(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.452(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.321(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(5) . ?
C26 H26 0.9300 . ?
C31 C32 1.369(4) . ?
C31 C36 1.376(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.363(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(6) . ?
C36 H36 0.9300 . ?

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
Ag2 Ag1 Ag2 85.442(10) 4_565 . ?
Ag2 Ag1 Ag3 142.612(14) . 1_554 ?
Ag2 Ag1 Ag3 57.181(10) 4_565 1_554 ?
I1 Ag1 Ag2 134.587(13) . 4_565 ?
I1 Ag1 Ag2 54.572(10) . . ?
I1 Ag1 Ag3 155.736(16) . 1_554 ?
I1 Ag1 I2 105.275(14) . 4_565 ?
I1 Ag1 I4 110.296(14) . 1_554 ?
I2 Ag1 Ag2 56.647(11) 4_565 . ?
I2 Ag1 Ag2 57.897(11) 4_565 4_565 ?
I2 Ag1 Ag3 98.588(12) 4_565 1_554 ?
I2 Ag1 I4 111.125(14) 4_565 1_554 ?
I3 Ag1 Ag2 107.267(13) 1_554 4_565 ?
I3 Ag1 Ag2 155.876(17) 1_554 . ?
I3 Ag1 Ag3 54.284(10) 1_554 1_554 ?
I3 Ag1 I1 117.939(14) 1_554 . ?
I3 Ag1 I2 112.389(13) 1_554 4_565 ?
I3 Ag1 I4 99.865(14) 1_554 1_554 ?
I4 Ag1 Ag2 104.186(14) 1_554 . ?
I4 Ag1 Ag2 54.900(11) 1_554 4_565 ?
I4 Ag1 Ag3 55.425(11) 1_554 1_554 ?
Ag1 Ag2 Ag1 156.361(14) 4_566 . ?
Ag3 Ag2 Ag1 93.581(14) . 4_566 ?
Ag3 Ag2 Ag1 64.304(11) 4_565 4_566 ?
Ag3 Ag2 Ag1 92.501(13) 4_565 . ?
Ag3 Ag2 Ag1 109.083(13) . . ?
Ag3 Ag2 Ag3 157.489(16) 4_565 . ?
I1 Ag2 Ag1 147.342(14) . 4_566 ?
I1 Ag2 Ag1 56.046(10) . . ?
I1 Ag2 Ag3 57.770(10) . . ?
I1 Ag2 Ag3 144.545(17) . 4_565 ?
I1 Ag2 I2 109.310(14) . . ?
I1 Ag2 I2 106.442(12) . 4_565 ?
I1 Ag2 I4 115.148(15) . 4_565 ?
I2 Ag2 Ag1 57.510(11) . 4_566 ?
I2 Ag2 Ag1 129.824(14) . . ?
I2 Ag2 Ag1 56.481(10) 4_565 . ?
I2 Ag2 Ag1 104.038(12) 4_565 4_566 ?
I2 Ag2 Ag3 103.536(13) . 4_565 ?
I2 Ag2 Ag3 58.320(9) 4_565 4_565 ?
I2 Ag2 Ag3 57.800(11) . . ?
I2 Ag2 Ag3 129.029(14) 4_565 . ?
I2 Ag2 I2 92.604(13) 4_565 . ?
I4 Ag2 Ag1 114.068(16) 4_565 . ?
I4 Ag2 Ag1 59.320(12) 4_565 4_566 ?
I4 Ag2 Ag3 59.363(11) 4_565 4_565 ?
I4 Ag2 Ag3 114.279(14) 4_565 . ?
I4 Ag2 I2 115.881(15) 4_565 4_565 ?
I4 Ag2 I2 115.025(14) 4_565 . ?
Ag2 Ag3 Ag1 146.471(14) . 1_556 ?
Ag2 Ag3 Ag1 58.515(11) 4_566 1_556 ?
Ag2 Ag3 Ag2 87.963(10) 4_566 . ?
I1 Ag3 Ag1 152.835(14) . 1_556 ?
I1 Ag3 Ag2 137.968(15) . 4_566 ?
I1 Ag3 Ag2 55.582(11) . . ?
I1 Ag3 I2 107.430(12) . . ?
I1 Ag3 I4 110.859(15) . . ?
I2 Ag3 Ag1 99.727(14) . 1_556 ?
I2 Ag3 Ag2 58.175(11) . 4_566 ?
I2 Ag3 Ag2 57.874(11) . . ?
I3 Ag3 Ag1 53.888(11) . 1_556 ?
I3 Ag3 Ag2 153.676(13) . . ?
I3 Ag3 Ag2 108.140(15) . 4_566 ?
I3 Ag3 I1 113.627(14) . . ?
I3 Ag3 I2 112.700(15) . . ?
I3 Ag3 I4 100.113(12) . . ?
I4 Ag3 Ag1 56.112(11) . 1_556 ?
I4 Ag3 Ag2 106.191(14) . . ?
I4 Ag3 Ag2 55.609(9) . 4_566 ?
I4 Ag3 I2 112.111(13) . . ?
Ag1 I1 Ag3 128.725(13) . . ?
Ag2 I1 Ag1 69.382(11) . . ?
Ag2 I1 Ag3 66.648(12) . . ?
Ag1 I2 Ag2 66.873(11) 4_566 4_566 ?
Ag1 I2 Ag2 64.593(12) 4_566 . ?
Ag1 I2 Ag3 102.230(13) 4_566 . ?
Ag2 I2 Ag2 94.659(13) 4_566 . ?
Ag2 I2 Ag3 63.506(11) 4_566 . ?
Ag3 I2 Ag2 64.326(11) . . ?
Ag1 I3 Ag3 71.826(12) 1_556 . ?
Ag2 I4 Ag1 65.782(13) 4_566 1_556 ?
Ag2 I4 Ag3 65.027(11) 4_566 . ?
Ag3 I4 Ag1 68.463(12) . 1_556 ?
C11 P1 C1 109.07(16) . . ?
C11 P1 C21 109.77(16) . . ?
C11 P1 C31 111.26(15) . . ?
C21 P1 C1 109.87(15) . . ?
C21 P1 C31 107.44(15) . . ?
C31 P1 C1 109.41(18) . . ?
P1 C1 H1A 108.8 . . ?
P1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.9(3) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 C11 P1 120.6(3) . . ?
C12 C11 C16 118.3(3) . . ?
C16 C11 P1 121.0(2) . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 117.9(3) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 118.6 . . ?
C15 C14 C13 122.7(4) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C22 C21 P1 119.8(3) . . ?
C22 C21 C26 122.5(3) . . ?
C26 C21 P1 117.7(2) . . ?
C21 C22 H22 122.3 . . ?
C21 C22 C23 115.5(5) . . ?
C23 C22 H22 122.3 . . ?
C22 C23 H23 118.2 . . ?
C24 C23 C22 123.7(5) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.8(4) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 H25 118.5 . . ?
C24 C25 C26 122.9(5) . . ?
C26 C25 H25 118.5 . . ?
C21 C26 C25 117.4(4) . . ?
C21 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C32 C31 P1 121.1(3) . . ?
C32 C31 C36 120.2(3) . . ?
C36 C31 P1 118.6(2) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?

_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_14_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1553564'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'C21 H22 Ag3 I4 P'
_chemical_name_systematic        
;
 'C21 H22 Ag3 I4 P'  
;
_chemical_formula_moiety         'Ag3 I4, C21 H22 P'
_chemical_formula_sum            'C21 H22 Ag3 I4 P'
_chemical_formula_weight         1136.56
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1581(5)
_cell_length_b                   25.7903(11)
_cell_length_c                   8.5598(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.903(4)
_cell_angle_gamma                90
_cell_volume                     2748.12(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8713
_cell_measurement_theta_min      2.7134
_shelx_estimated_absorpt_T_max   0.477
_shelx_estimated_absorpt_T_min   0.224
_exptl_absorpt_coefficient_mu    6.676
_exptl_absorpt_correction_T_max  0.4774
_exptl_absorpt_correction_T_min  0.2239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,                        
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21096
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4294
_reflns_number_total             5098
_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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.00290(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+17.6028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
2.b Me refined with riding coordinates:
 C21(H21A,H21B,H21C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.76908(3) 0.26540(2) 0.58348(5) 0.06185(12) Uani 1 1 d . . . . .
Ag2 Ag 0.78042(3) 0.33810(2) 0.89526(4) 0.05801(11) Uani 1 1 d . . . . .
Ag3 Ag 0.78324(3) 0.33682(2) 0.29021(4) 0.05846(11) Uani 1 1 d . . . . .
I1 I 0.71028(2) 0.37114(2) 0.55858(3) 0.04207(7) Uani 1 1 d . . . . .
I2 I 0.87362(2) 0.41310(2) 1.13672(3) 0.04701(8) Uani 1 1 d . . . . .
I3 I 0.59904(2) 0.30653(2) 1.00384(4) 0.04782(8) Uani 1 1 d . . . . .
I4 I 0.92792(2) 0.25157(2) 0.91315(3) 0.04286(8) Uani 1 1 d . . . . .
P1 P 0.26740(7) 0.41989(4) 0.16156(11) 0.0328(3) Uani 1 1 d . . . . .
C1 C 0.2961(3) 0.36104(17) 0.2827(5) 0.0376(10) Uani 1 1 d . . . . .
C2 C 0.2169(4) 0.32296(18) 0.2477(6) 0.0504(13) Uani 1 1 d . . . . .
H2 H 0.1528 0.3282 0.1623 0.060 Uiso 1 1 calc R . . . .
C3 C 0.2320(4) 0.2783(2) 0.3365(6) 0.0630(15) Uani 1 1 d . . . . .
H3 H 0.1779 0.2535 0.3140 0.076 Uiso 1 1 calc R . . . .
C4 C 0.3296(4) 0.2700(2) 0.4620(6) 0.0654(15) Uani 1 1 d . . . . .
H4 H 0.3417 0.2393 0.5225 0.078 Uiso 1 1 calc R . . . .
C5 C 0.4061(4) 0.3071(2) 0.4940(6) 0.0573(14) Uani 1 1 d . . . . .
H5 H 0.4711 0.3015 0.5771 0.069 Uiso 1 1 calc R . . . .
C6 C 0.3905(3) 0.35266(18) 0.4077(5) 0.0434(12) Uani 1 1 d . . . . .
H6 H 0.4440 0.3779 0.4338 0.052 Uiso 1 1 calc R . . . .
C7 C 0.2050(3) 0.40054(16) -0.0512(4) 0.0351(10) Uani 1 1 d . . . . .
C8 C 0.0962(3) 0.4047(2) -0.1282(6) 0.0574(15) Uani 1 1 d . . . . .
H8 H 0.0536 0.4208 -0.0745 0.069 Uiso 1 1 calc R . . . .
C9 C 0.0492(5) 0.3846(3) -0.2873(7) 0.0717(19) Uani 1 1 d . . . . .
H9 H -0.0248 0.3863 -0.3388 0.086 Uiso 1 1 calc R . . . .
C10 C 0.1147(4) 0.3622(2) -0.3665(6) 0.0634(16) Uani 1 1 d . . . . .
H10 H 0.0847 0.3492 -0.4729 0.076 Uiso 1 1 calc R . . . .
C11 C 0.2218(4) 0.3592(2) -0.2902(5) 0.0591(14) Uani 1 1 d . . . . .
H11 H 0.2651 0.3448 -0.3460 0.071 Uiso 1 1 calc R . . . .
C12 C 0.2678(3) 0.37682(18) -0.1325(5) 0.0441(12) Uani 1 1 d . . . . .
H12 H 0.3412 0.3729 -0.0798 0.053 Uiso 1 1 calc R . . . .
C13 C 0.3872(3) 0.45630(16) 0.1869(4) 0.0347(10) Uani 1 1 d . . . . .
C14 C 0.4830(3) 0.43152(19) 0.1885(5) 0.0425(12) Uani 1 1 d . . . . .
H14 H 0.4857 0.3956 0.1817 0.051 Uiso 1 1 calc R . . . .
C15 C 0.5714(3) 0.4606(2) 0.2002(5) 0.0492(13) Uani 1 1 d . . . . .
H15 H 0.6339 0.4442 0.1980 0.059 Uiso 1 1 calc R . . . .
C16 C 0.5708(3) 0.5129(2) 0.2148(6) 0.0561(14) Uani 1 1 d . . . . .
H16 H 0.6324 0.5319 0.2230 0.067 Uiso 1 1 calc R . . . .
C17 C 0.4783(4) 0.5381(2) 0.2176(5) 0.0518(14) Uani 1 1 d . . . . .
H17 H 0.4785 0.5739 0.2311 0.062 Uiso 1 1 calc R . . . .
C18 C 0.3863(3) 0.51024(17) 0.2005(5) 0.0439(12) Uani 1 1 d . . . . .
H18 H 0.3235 0.5273 0.1979 0.053 Uiso 1 1 calc R . . . .
C19 C 0.1742(3) 0.45778(18) 0.2297(5) 0.0428(11) Uani 1 1 d . . . . .
H19A H 0.1590 0.4899 0.1677 0.051 Uiso 1 1 calc R . . . .
H19B H 0.1073 0.4388 0.2065 0.051 Uiso 1 1 calc R . . . .
C20 C 0.2170(3) 0.4701(2) 0.4120(5) 0.0500(13) Uani 1 1 d . . . . .
H20A H 0.2791 0.4926 0.4336 0.060 Uiso 1 1 calc R . . . .
H20B H 0.2398 0.4383 0.4738 0.060 Uiso 1 1 calc R . . . .
C21 C 0.1324(4) 0.4966(3) 0.4710(6) 0.0745(17) Uani 1 1 d . . . . .
H21A H 0.1621 0.5039 0.5869 0.112 Uiso 1 1 calc R . . . .
H21B H 0.1105 0.5285 0.4115 0.112 Uiso 1 1 calc R . . . .
H21C H 0.0713 0.4742 0.4516 0.112 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 Ag2 3.1462(6) 4_565 ?
Ag1 Ag2 3.2253(6) . ?
Ag1 Ag3 3.1674(6) . ?
Ag1 Ag3 3.1469(6) 4_566 ?
Ag1 I1 2.8240(5) . ?
Ag1 I3 2.8150(5) 4_565 ?
Ag1 I4 2.9427(6) 4_565 ?
Ag1 I4 2.9388(5) . ?
Ag2 Ag1 3.1462(6) 4_566 ?
Ag2 Ag3 3.3691(6) 1_556 ?
Ag2 I1 2.8566(5) . ?
Ag2 I2 2.8062(5) . ?
Ag2 I3 2.9427(6) . ?
Ag2 I4 2.9289(5) . ?
Ag3 Ag1 3.1468(6) 4_565 ?
Ag3 Ag2 3.3690(6) 1_554 ?
Ag3 I1 2.9001(5) . ?
Ag3 I2 2.8325(5) 1_554 ?
Ag3 I3 2.9401(5) 1_554 ?
Ag3 I4 2.9377(5) 4_565 ?
I2 Ag3 2.8324(5) 1_556 ?
I3 Ag1 2.8149(5) 4_566 ?
I3 Ag3 2.9402(5) 1_556 ?
I4 Ag1 2.9427(6) 4_566 ?
I4 Ag3 2.9377(5) 4_566 ?
P1 C1 1.807(4) . ?
P1 C7 1.809(4) . ?
P1 C13 1.786(4) . ?
P1 C19 1.806(4) . ?
C1 C2 1.392(6) . ?
C1 C6 1.369(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.359(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.351(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(6) . ?
C7 C12 1.382(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.351(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(6) . ?
C13 C18 1.396(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.355(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(7) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.525(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
Ag2 Ag1 Ag2 156.897(17) 4_565 . ?
Ag2 Ag1 Ag3 64.735(14) 4_565 4_566 ?
Ag2 Ag1 Ag3 93.602(16) 4_565 . ?
Ag3 Ag1 Ag2 108.595(17) . . ?
Ag3 Ag1 Ag2 92.482(15) 4_566 . ?
Ag3 Ag1 Ag3 157.66(2) 4_566 . ?
I1 Ag1 Ag2 55.884(12) . . ?
I1 Ag1 Ag2 146.924(17) . 4_565 ?
I1 Ag1 Ag3 144.72(2) . 4_566 ?
I1 Ag1 Ag3 57.558(13) . . ?
I1 Ag1 I4 109.111(17) . 4_565 ?
I1 Ag1 I4 106.375(15) . . ?
I3 Ag1 Ag2 113.802(18) 4_565 . ?
I3 Ag1 Ag2 58.847(13) 4_565 4_565 ?
I3 Ag1 Ag3 58.781(13) 4_565 4_566 ?
I3 Ag1 Ag3 115.946(15) 4_565 . ?
I3 Ag1 I1 116.189(17) 4_565 . ?
I3 Ag1 I4 114.730(17) 4_565 4_565 ?
I3 Ag1 I4 114.504(17) 4_565 . ?
I4 Ag1 Ag2 130.283(17) 4_565 . ?
I4 Ag1 Ag2 104.583(15) . 4_565 ?
I4 Ag1 Ag2 57.385(13) 4_565 4_565 ?
I4 Ag1 Ag2 56.509(12) . . ?
I4 Ag1 Ag3 57.332(13) 4_565 . ?
I4 Ag1 Ag3 103.407(16) 4_565 4_566 ?
I4 Ag1 Ag3 57.604(12) . 4_566 ?
I4 Ag1 Ag3 128.716(17) . . ?
I4 Ag1 I4 93.406(14) . 4_565 ?
Ag1 Ag2 Ag1 86.179(11) 4_566 . ?
Ag1 Ag2 Ag3 143.820(18) . 1_556 ?
Ag1 Ag2 Ag3 57.641(13) 4_566 1_556 ?
I1 Ag2 Ag1 135.751(17) . 4_566 ?
I1 Ag2 Ag1 54.930(12) . . ?
I1 Ag2 Ag3 155.536(18) . 1_556 ?
I1 Ag2 I3 111.789(15) . . ?
I1 Ag2 I4 105.788(16) . . ?
I2 Ag2 Ag1 154.446(19) . . ?
I2 Ag2 Ag1 106.828(15) . 4_566 ?
I2 Ag2 Ag3 53.667(12) . 1_556 ?
I2 Ag2 I1 117.303(17) . . ?
I2 Ag2 I3 99.423(16) . . ?
I2 Ag2 I4 111.262(14) . . ?
I3 Ag2 Ag1 54.947(13) . 4_566 ?
I3 Ag2 Ag1 106.001(16) . . ?
I3 Ag2 Ag3 55.026(12) . 1_556 ?
I4 Ag2 Ag1 57.813(13) . 4_566 ?
I4 Ag2 Ag1 56.804(12) . . ?
I4 Ag2 Ag3 98.534(14) . 1_556 ?
I4 Ag2 I3 111.354(16) . . ?
Ag1 Ag3 Ag1 87.163(12) 4_565 . ?
Ag1 Ag3 Ag2 144.747(18) . 1_554 ?
Ag1 Ag3 Ag2 57.621(13) 4_565 1_554 ?
I1 Ag3 Ag1 55.263(13) . . ?
I1 Ag3 Ag1 136.605(19) . 4_565 ?
I1 Ag3 Ag2 153.249(17) . 1_554 ?
I1 Ag3 I3 110.272(16) . 1_554 ?
I1 Ag3 I4 107.188(14) . 4_565 ?
I2 Ag3 Ag1 155.907(16) 1_554 . ?
I2 Ag3 Ag1 106.156(17) 1_554 4_565 ?
I2 Ag3 Ag2 52.953(12) 1_554 1_554 ?
I2 Ag3 I1 116.866(17) 1_554 . ?
I2 Ag3 I3 98.879(14) 1_554 1_554 ?
I2 Ag3 I4 112.606(17) 1_554 4_565 ?
I3 Ag3 Ag1 54.965(12) 1_554 4_565 ?
I3 Ag3 Ag1 105.190(16) 1_554 . ?
I3 Ag3 Ag2 55.098(12) 1_554 1_554 ?
I4 Ag3 Ag1 57.486(13) 4_565 . ?
I4 Ag3 Ag1 57.640(12) 4_565 4_565 ?
I4 Ag3 Ag2 99.336(16) 4_565 1_554 ?
I4 Ag3 I3 110.853(16) 4_565 1_554 ?
Ag1 I1 Ag2 69.187(13) . . ?
Ag1 I1 Ag3 67.178(14) . . ?
Ag2 I1 Ag3 128.785(16) . . ?
Ag2 I2 Ag3 73.381(14) . 1_556 ?
Ag1 I3 Ag2 66.203(14) 4_566 . ?
Ag1 I3 Ag3 66.254(13) 4_566 1_556 ?
Ag3 I3 Ag2 69.876(13) 1_556 . ?
Ag1 I4 Ag1 95.480(15) . 4_566 ?
Ag2 I4 Ag1 66.687(13) . . ?
Ag2 I4 Ag1 64.800(14) . 4_566 ?
Ag2 I4 Ag3 103.359(14) . 4_566 ?
Ag3 I4 Ag1 65.184(13) 4_566 4_566 ?
Ag3 I4 Ag1 64.757(13) 4_566 . ?
C1 P1 C7 106.75(19) . . ?
C13 P1 C1 111.09(17) . . ?
C13 P1 C7 111.21(19) . . ?
C13 P1 C19 109.9(2) . . ?
C19 P1 C1 107.8(2) . . ?
C19 P1 C7 109.92(18) . . ?
C2 C1 P1 117.8(3) . . ?
C6 C1 P1 123.3(3) . . ?
C6 C1 C2 118.9(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 121.6(4) . . ?
C8 C7 C12 119.5(4) . . ?
C12 C7 P1 118.6(3) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(5) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(5) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 120.9(3) . . ?
C18 C13 P1 120.2(3) . . ?
C18 C13 C14 118.8(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
P1 C19 H19A 109.1 . . ?
P1 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 P1 112.5(3) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.6(3) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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_14_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1553565'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'C21 H22 Ag5 I6 P'
_chemical_name_systematic        
;
 'C21 H22 Ag5 I6 P' 
;
_chemical_formula_moiety         'Ag5 I6, C21 H22 P'
_chemical_formula_sum            'C21 H22 Ag5 I6 P'
_chemical_formula_weight         1606.10
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9770(6)
_cell_length_b                   27.1022(12)
_cell_length_c                   7.9818(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.423(3)
_cell_angle_gamma                90
_cell_volume                     3212.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6040
_cell_measurement_theta_min      3.4170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,                        
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.321
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18475
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.160
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4881
_reflns_number_total             5976
_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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+24.4480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0894
_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 Ternary CH refined with riding coordinates:
 C19(H19)
2.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.52354(2) 0.72370(2) 0.76652(4) 0.05835(11) Uani 1 1 d . . . . .
Ag2 Ag 0.17337(3) 0.71717(2) 0.67862(5) 0.06126(12) Uani 1 1 d . . . . .
Ag3 Ag 0.45637(3) 0.66425(2) 1.25161(5) 0.06341(12) Uani 1 1 d . . . . .
Ag4 Ag 0.35430(2) 0.64755(2) 0.73347(4) 0.06054(12) Uani 1 1 d . . . . .
Ag5 Ag 0.24568(3) 0.83731(2) 0.70167(5) 0.06373(12) Uani 1 1 d . . . . .
I1 I 0.60590(2) 0.69998(2) 1.10063(3) 0.04245(7) Uani 1 1 d . . . . .
I2 I 0.34834(2) 0.75102(2) 0.86129(3) 0.03368(6) Uani 1 1 d . . . . .
I3 I 0.51603(2) 0.63313(2) 0.58900(3) 0.03882(7) Uani 1 1 d . . . . .
I4 I 0.19469(2) 0.62675(2) 0.51118(3) 0.04051(7) Uani 1 1 d . . . . .
I5 I 0.09738(2) 0.70150(2) 0.98727(3) 0.04034(7) Uani 1 1 d . . . . .
I6 I 0.35251(2) 0.59499(2) 1.04462(3) 0.04649(8) Uani 1 1 d . . . . .
P1 P 0.18452(6) 0.41172(4) 0.33834(13) 0.0370(3) Uani 1 1 d . . . . .
C1 C 0.2677(3) 0.44721(16) 0.4664(6) 0.0469(12) Uani 1 1 d . . . . .
C2 C 0.3017(3) 0.43095(19) 0.6276(6) 0.0628(15) Uani 1 1 d . . . . .
H2 H 0.2785 0.4026 0.6717 0.075 Uiso 1 1 calc R . . . .
C3 C 0.3695(4) 0.4568(2) 0.7212(8) 0.091(2) Uani 1 1 d . . . . .
H3 H 0.3920 0.4462 0.8291 0.109 Uiso 1 1 calc R . . . .
C4 C 0.4040(4) 0.4982(2) 0.6562(9) 0.095(2) Uani 1 1 d . . . . .
H4 H 0.4490 0.5160 0.7211 0.114 Uiso 1 1 calc R . . . .
C5 C 0.3730(4) 0.5136(2) 0.4975(9) 0.089(2) Uani 1 1 d . . . . .
H5 H 0.3982 0.5414 0.4536 0.106 Uiso 1 1 calc R . . . .
C6 C 0.3062(3) 0.48918(19) 0.4027(8) 0.0703(17) Uani 1 1 d . . . . .
H6 H 0.2855 0.5003 0.2944 0.084 Uiso 1 1 calc R . . . .
C7 C 0.0853(2) 0.44838(15) 0.2797(5) 0.0398(11) Uani 1 1 d . . . . .
C8 C 0.0853(3) 0.49877(17) 0.3138(5) 0.0513(13) Uani 1 1 d . . . . .
H8 H 0.1366 0.5142 0.3677 0.062 Uiso 1 1 calc R . . . .
C9 C 0.0078(4) 0.5254(2) 0.2661(7) 0.0718(17) Uani 1 1 d . . . . .
H9 H 0.0082 0.5593 0.2833 0.086 Uiso 1 1 calc R . . . .
C10 C -0.0697(3) 0.5032(2) 0.1942(6) 0.0742(17) Uani 1 1 d . . . . .
H10 H -0.1222 0.5216 0.1695 0.089 Uiso 1 1 calc R . . . .
C11 C -0.0698(3) 0.4532(2) 0.1583(6) 0.0683(17) Uani 1 1 d . . . . .
H11 H -0.1219 0.4382 0.1057 0.082 Uiso 1 1 calc R . . . .
C12 C 0.0072(3) 0.42571(17) 0.2005(5) 0.0480(13) Uani 1 1 d . . . . .
H12 H 0.0072 0.3921 0.1764 0.058 Uiso 1 1 calc R . . . .
C13 C 0.1552(2) 0.35845(14) 0.4530(5) 0.0370(11) Uani 1 1 d . . . . .
C14 C 0.0751(2) 0.35742(16) 0.5269(5) 0.0428(12) Uani 1 1 d . . . . .
H14 H 0.0358 0.3841 0.5140 0.051 Uiso 1 1 calc R . . . .
C15 C 0.0550(3) 0.31702(18) 0.6179(5) 0.0518(13) Uani 1 1 d . . . . .
H15 H 0.0004 0.3156 0.6615 0.062 Uiso 1 1 calc R . . . .
C16 C 0.1145(3) 0.27871(17) 0.6455(6) 0.0532(13) Uani 1 1 d . . . . .
H16 H 0.1013 0.2523 0.7125 0.064 Uiso 1 1 calc R . . . .
C17 C 0.1935(3) 0.27873(16) 0.5756(6) 0.0541(14) Uani 1 1 d . . . . .
H17 H 0.2330 0.2522 0.5920 0.065 Uiso 1 1 calc R . . . .
C18 C 0.2134(3) 0.31900(15) 0.4799(5) 0.0440(12) Uani 1 1 d . . . . .
H18 H 0.2671 0.3194 0.4330 0.053 Uiso 1 1 calc R . . . .
C19 C 0.2319(3) 0.38948(18) 0.1519(5) 0.0520(13) Uani 1 1 d . . . . .
H19 H 0.2772 0.3648 0.1937 0.062 Uiso 1 1 calc R . . . .
C20 C 0.2796(6) 0.4272(3) 0.0781(9) 0.142(4) Uani 1 1 d . . . . .
H20A H 0.3213 0.4425 0.1637 0.213 Uiso 1 1 calc R . . . .
H20B H 0.3119 0.4131 -0.0067 0.213 Uiso 1 1 calc R . . . .
H20C H 0.2378 0.4514 0.0271 0.213 Uiso 1 1 calc R . . . .
C21 C 0.1633(3) 0.36235(19) 0.0265(6) 0.0613(15) Uani 1 1 d . . . . .
H21A H 0.1337 0.3375 0.0850 0.092 Uiso 1 1 calc R . . . .
H21B H 0.1195 0.3854 -0.0252 0.092 Uiso 1 1 calc R . . . .
H21C H 0.1935 0.3471 -0.0590 0.092 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 Ag3 3.1963(6) 4_575 ?
Ag1 Ag4 3.2529(6) . ?
Ag1 I1 2.8238(5) 4_575 ?
Ag1 I1 2.8630(4) . ?
Ag1 I2 2.9186(5) . ?
Ag1 I3 2.8294(5) . ?
Ag2 Ag4 3.2846(6) . ?
Ag2 I2 2.9745(5) . ?
Ag2 I4 2.8290(5) . ?
Ag2 I5 2.8756(5) . ?
Ag2 I5 2.8352(5) 4_575 ?
Ag3 Ag1 3.1964(6) 4_576 ?
Ag3 Ag5 3.1292(6) 4_576 ?
Ag3 I1 2.8466(5) . ?
Ag3 I2 3.0038(5) 4_576 ?
Ag3 I3 2.8531(5) 1_556 ?
Ag3 I6 2.8299(5) . ?
Ag4 I2 2.9894(5) . ?
Ag4 I3 2.8410(5) . ?
Ag4 I4 2.8433(4) . ?
Ag4 I6 2.8661(5) . ?
Ag5 Ag3 3.1292(6) 4_575 ?
Ag5 I2 2.9918(5) . ?
Ag5 I4 2.8500(5) 4_576 ?
Ag5 I5 2.8260(5) 4_575 ?
Ag5 I6 2.8312(5) 4_575 ?
I1 Ag1 2.8239(5) 4_576 ?
I2 Ag3 3.0038(5) 4_575 ?
I3 Ag3 2.8532(5) 1_554 ?
I4 Ag5 2.8500(5) 4_575 ?
I5 Ag2 2.8351(5) 4_576 ?
I5 Ag5 2.8260(5) 4_576 ?
I6 Ag5 2.8311(5) 4_576 ?
P1 C1 1.787(4) . ?
P1 C7 1.798(4) . ?
P1 C13 1.794(4) . ?
P1 C19 1.832(4) . ?
C1 C2 1.392(6) . ?
C1 C6 1.400(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.348(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(6) . ?
C7 C12 1.398(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(5) . ?
C13 C18 1.379(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.417(10) . ?
C19 C21 1.527(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
Ag3 Ag1 Ag4 111.196(15) 4_575 . ?
I1 Ag1 Ag3 56.025(12) 4_575 4_575 ?
I1 Ag1 Ag3 110.101(15) . 4_575 ?
I1 Ag1 Ag4 99.816(14) . . ?
I1 Ag1 Ag4 144.064(15) 4_575 . ?
I1 Ag1 I1 116.072(15) 4_575 . ?
I1 Ag1 I2 96.265(13) . . ?
I1 Ag1 I2 113.423(15) 4_575 . ?
I1 Ag1 I3 113.088(15) 4_575 . ?
I2 Ag1 Ag3 58.631(11) . 4_575 ?
I2 Ag1 Ag4 57.640(11) . . ?
I3 Ag1 Ag3 144.456(15) . 4_575 ?
I3 Ag1 Ag4 55.162(11) . . ?
I3 Ag1 I1 104.840(15) . . ?
I3 Ag1 I2 111.777(14) . . ?
I2 Ag2 Ag4 56.800(11) . . ?
I4 Ag2 Ag4 54.820(11) . . ?
I4 Ag2 I2 110.652(15) . . ?
I4 Ag2 I5 110.986(16) . . ?
I4 Ag2 I5 118.747(14) . 4_575 ?
I5 Ag2 Ag4 141.747(17) 4_575 . ?
I5 Ag2 Ag4 102.239(14) . . ?
I5 Ag2 I2 106.925(15) 4_575 . ?
I5 Ag2 I2 92.679(12) . . ?
I5 Ag2 I5 113.615(16) 4_575 . ?
Ag5 Ag3 Ag1 108.962(16) 4_576 4_576 ?
I1 Ag3 Ag1 55.354(12) . 4_576 ?
I1 Ag3 Ag5 141.833(17) . 4_576 ?
I1 Ag3 I2 110.250(16) . 4_576 ?
I1 Ag3 I3 109.423(14) . 1_556 ?
I2 Ag3 Ag1 56.058(12) 4_576 4_576 ?
I2 Ag3 Ag5 58.351(12) 4_576 4_576 ?
I3 Ag3 Ag1 100.778(14) 1_556 4_576 ?
I3 Ag3 Ag5 107.694(15) 1_556 4_576 ?
I3 Ag3 I2 93.767(13) 1_556 4_576 ?
I6 Ag3 Ag1 142.988(16) . 4_576 ?
I6 Ag3 Ag5 56.461(12) . 4_576 ?
I6 Ag3 I1 112.438(15) . . ?
I6 Ag3 I2 113.647(15) . 4_576 ?
I6 Ag3 I3 115.879(17) . 1_556 ?
Ag1 Ag4 Ag2 105.493(16) . . ?
I2 Ag4 Ag1 55.557(11) . . ?
I2 Ag4 Ag2 56.366(11) . . ?
I3 Ag4 Ag1 54.826(11) . . ?
I3 Ag4 Ag2 139.192(17) . . ?
I3 Ag4 I2 109.401(15) . . ?
I3 Ag4 I4 114.305(15) . . ?
I3 Ag4 I6 112.784(15) . . ?
I4 Ag4 Ag1 139.453(16) . . ?
I4 Ag4 Ag2 54.413(11) . . ?
I4 Ag4 I2 109.826(15) . . ?
I4 Ag4 I6 109.936(15) . . ?
I6 Ag4 Ag1 109.846(14) . . ?
I6 Ag4 Ag2 107.522(15) . . ?
I6 Ag4 I2 99.582(13) . . ?
I2 Ag5 Ag3 58.726(12) . 4_575 ?
I4 Ag5 Ag3 105.840(14) 4_576 4_575 ?
I4 Ag5 I2 94.505(13) 4_576 . ?
I5 Ag5 Ag3 140.606(18) 4_575 4_575 ?
I5 Ag5 I2 106.702(16) 4_575 . ?
I5 Ag5 I4 111.989(15) 4_575 4_576 ?
I5 Ag5 I6 114.708(15) 4_575 4_575 ?
I6 Ag5 Ag3 56.426(12) 4_575 4_575 ?
I6 Ag5 I2 113.981(15) 4_575 . ?
I6 Ag5 I4 113.102(17) 4_575 4_576 ?
Ag1 I1 Ag1 96.348(12) 4_576 . ?
Ag1 I1 Ag3 68.621(14) 4_576 . ?
Ag3 I1 Ag1 101.705(13) . . ?
Ag1 I2 Ag2 124.010(13) . . ?
Ag1 I2 Ag3 65.309(12) . 4_575 ?
Ag1 I2 Ag4 66.803(12) . . ?
Ag1 I2 Ag5 121.178(14) . . ?
Ag2 I2 Ag3 124.508(13) . 4_575 ?
Ag2 I2 Ag4 66.834(12) . . ?
Ag2 I2 Ag5 70.162(12) . . ?
Ag4 I2 Ag3 125.220(14) . 4_575 ?
Ag4 I2 Ag5 128.634(13) . . ?
Ag5 I2 Ag3 62.922(12) . 4_575 ?
Ag1 I3 Ag3 101.741(14) . 1_554 ?
Ag1 I3 Ag4 70.012(13) . . ?
Ag4 I3 Ag3 99.378(13) . 1_554 ?
Ag2 I4 Ag4 70.767(13) . . ?
Ag2 I4 Ag5 99.948(15) . 4_575 ?
Ag4 I4 Ag5 100.097(14) . 4_575 ?
Ag2 I5 Ag2 99.843(13) 4_576 . ?
Ag5 I5 Ag2 74.562(13) 4_576 4_576 ?
Ag5 I5 Ag2 101.926(14) 4_576 . ?
Ag3 I6 Ag4 96.331(15) . . ?
Ag3 I6 Ag5 67.115(13) . 4_576 ?
Ag5 I6 Ag4 97.509(15) 4_576 . ?
C1 P1 C7 110.06(19) . . ?
C1 P1 C13 109.86(19) . . ?
C1 P1 C19 109.1(2) . . ?
C7 P1 C19 111.36(19) . . ?
C13 P1 C7 109.22(18) . . ?
C13 P1 C19 107.2(2) . . ?
C2 C1 P1 120.2(3) . . ?
C2 C1 C6 118.3(4) . . ?
C6 C1 P1 121.2(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 120.8(3) . . ?
C8 C7 C12 119.8(4) . . ?
C12 C7 P1 119.3(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(4) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C14 C13 P1 120.6(3) . . ?
C18 C13 P1 120.8(3) . . ?
C18 C13 C14 118.5(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.9(4) . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C17 121.3(4) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
P1 C19 H19 105.7 . . ?
C20 C19 P1 111.7(4) . . ?
C20 C19 H19 105.7 . . ?
C20 C19 C21 114.0(4) . . ?
C21 C19 P1 113.1(3) . . ?
C21 C19 H19 105.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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_14_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1553567'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            'C12 H40 Ag2 I8 N6 O2'
_chemical_name_systematic        
;
 'C12 H40 Ag2 I8 N6 O2' 
;
_chemical_formula_moiety         'Ag2 I6, 2(I), 2(C6 H18 N3), 2(H2 O)'
_chemical_formula_sum            'C12 H40 Ag2 I8 N6 O2'
_chemical_formula_weight         1531.44
_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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2674(3)
_cell_length_b                   12.5749(5)
_cell_length_c                   14.8451(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.039(3)
_cell_angle_gamma                90
_cell_volume                     1708.51(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4640
_cell_measurement_theta_min      3.6410
_shelx_estimated_absorpt_T_max   0.313
_shelx_estimated_absorpt_T_min   0.219
_exptl_absorpt_coefficient_mu    8.394
_exptl_absorpt_correction_T_max  0.3134
_exptl_absorpt_correction_T_min  0.2189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,                        
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         3.217
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2717
_reflns_number_total             3167
_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, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3167
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      0.995
_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)+(0.0190P)²+2.0969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0507
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H) groups, All N(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1W-H1WA
 0.85 with sigma of 0.02
 O1W-H1WB
 0.85 with sigma of 0.02
 H1WA-H1WB
 1.34 with sigma of 0.02
 N2-H2
 0.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B), C3(H3D,H3E), C4(H4A,H4B), C5(H5A,H5B),
 C6(H6A,H6B)
3.b Me refined with riding coordinates:
 N3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.93963(3) 0.39433(3) 0.53730(2) 0.04398(8) Uani 1 1 d . . . . .
I1 I 0.94766(2) 0.18481(2) 0.46888(2) 0.03480(6) Uani 1 1 d . . . . .
I2 I 0.78929(2) 0.51480(2) 0.38466(2) 0.03125(6) Uani 1 1 d . . . . .
I3 I 0.73476(2) 0.38929(2) 0.66221(2) 0.03762(6) Uani 1 1 d . . . . .
I4 I 0.41573(2) 0.08530(2) 0.61011(2) 0.04088(7) Uani 1 1 d . . . . .
N1 N 0.5572(3) 0.2601(3) 0.44709(17) 0.0348(8) Uani 1 1 d . . . . .
H1A H 0.6448 0.2792 0.4761 0.042 Uiso 1 1 calc R . . . .
H1B H 0.5308 0.2008 0.4730 0.042 Uiso 1 1 calc R . . . .
N2 N 0.3073(2) 0.2973(2) 0.30669(16) 0.0218(6) Uani 1 1 d D . . . .
H2 H 0.325(3) 0.3572(13) 0.2781(15) 0.033 Uiso 1 1 d DR . . . .
N3 N 0.0526(3) 0.4354(2) 0.18662(19) 0.0362(8) Uani 1 1 d . . . . .
H3A H -0.0219 0.4798 0.1874 0.054 Uiso 1 1 calc R . . . .
H3B H 0.1363 0.4698 0.2042 0.054 Uiso 1 1 calc R . . . .
H3C H 0.0509 0.4105 0.1303 0.054 Uiso 1 1 calc R . . . .
C1 C 0.4497(3) 0.3458(3) 0.4567(2) 0.0364(10) Uani 1 1 d . . . . .
H1C H 0.4821 0.4119 0.4327 0.044 Uiso 1 1 calc R . . . .
H1D H 0.4438 0.3564 0.5207 0.044 Uiso 1 1 calc R . . . .
C2 C 0.3012(3) 0.3172(3) 0.4062(2) 0.0292(8) Uani 1 1 d . . . . .
H2A H 0.2333 0.3746 0.4119 0.035 Uiso 1 1 calc R . . . .
H2B H 0.2659 0.2539 0.4330 0.035 Uiso 1 1 calc R . . . .
C3 C 0.5666(3) 0.2388(3) 0.3497(2) 0.0317(9) Uani 1 1 d . . . . .
H3D H 0.6330 0.1801 0.3454 0.038 Uiso 1 1 calc R . . . .
H3E H 0.6047 0.3010 0.3228 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4175(3) 0.2119(3) 0.2981(2) 0.0292(8) Uani 1 1 d . . . . .
H4A H 0.4246 0.2019 0.2341 0.035 Uiso 1 1 calc R . . . .
H4B H 0.3844 0.1455 0.3211 0.035 Uiso 1 1 calc R . . . .
C5 C 0.1617(3) 0.2653(3) 0.2537(2) 0.0289(8) Uani 1 1 d . . . . .
H5A H 0.1303 0.2006 0.2805 0.035 Uiso 1 1 calc R . . . .
H5B H 0.1754 0.2485 0.1919 0.035 Uiso 1 1 calc R . . . .
C6 C 0.0406(3) 0.3461(3) 0.2494(2) 0.0331(9) Uani 1 1 d . . . . .
H6A H -0.0521 0.3105 0.2305 0.040 Uiso 1 1 calc R . . . .
H6B H 0.0399 0.3744 0.3101 0.040 Uiso 1 1 calc R . . . .
O1W O -0.2220(3) 0.5163(2) 0.12072(17) 0.0477(8) Uani 1 1 d D . . . .
H1WA H -0.222(3) 0.523(2) 0.0641(8) 0.072 Uiso 1 1 d DR . . . .
H1WB H -0.2907(17) 0.4725(15) 0.1233(14) 0.072 Uiso 1 1 d DR . . . .


_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 3.1511(6) 3_766 ?
Ag1 I1 2.8290(4) . ?
Ag1 I2 2.8363(4) 3_766 ?
Ag1 I2 2.8945(4) . ?
Ag1 I3 2.8555(4) . ?
I2 Ag1 2.8363(4) 3_766 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.490(4) . ?
N1 C3 1.487(4) . ?
N2 H2 0.893(15) . ?
N2 C2 1.508(4) . ?
N2 C4 1.501(4) . ?
N2 C5 1.506(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C6 1.474(4) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.504(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C3 C4 1.509(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.509(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O1W H1WA 0.846(12) . ?
O1W H1WB 0.847(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Ag1 Ag1 128.937(16) . 3_766 ?
I1 Ag1 I2 116.763(12) . 3_766 ?
I1 Ag1 I2 104.061(11) . . ?
I1 Ag1 I3 105.672(12) . . ?
I2 Ag1 Ag1 55.764(10) . 3_766 ?
I2 Ag1 Ag1 57.531(10) 3_766 3_766 ?
I2 Ag1 I2 113.294(12) 3_766 . ?
I2 Ag1 I3 112.352(12) 3_766 . ?
I3 Ag1 Ag1 123.780(17) . 3_766 ?
I3 Ag1 I2 103.453(11) . . ?
Ag1 I2 Ag1 66.706(12) 3_766 . ?
H1A N1 H1B 108.0 . . ?
C1 N1 H1A 109.3 . . ?
C1 N1 H1B 109.3 . . ?
C3 N1 H1A 109.3 . . ?
C3 N1 H1B 109.3 . . ?
C3 N1 C1 111.4(2) . . ?
C2 N2 H2 111.4(15) . . ?
C4 N2 H2 112.5(17) . . ?
C4 N2 C2 109.5(2) . . ?
C4 N2 C5 109.2(2) . . ?
C5 N2 H2 101.3(17) . . ?
C5 N2 C2 112.8(2) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C6 N3 H3A 109.5 . . ?
C6 N3 H3B 109.5 . . ?
C6 N3 H3C 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 C2 110.6(3) . . ?
H1C C1 H1D 108.1 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C1 C2 N2 110.8(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C3 H3D 109.6 . . ?
N1 C3 H3E 109.6 . . ?
N1 C3 C4 110.2(2) . . ?
H3D C3 H3E 108.1 . . ?
C4 C3 H3D 109.6 . . ?
C4 C3 H3E 109.6 . . ?
N2 C4 C3 112.1(3) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 H5A 108.2 . . ?
N2 C5 H5B 108.2 . . ?
N2 C5 C6 116.2(3) . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
N3 C6 C5 114.2(3) . . ?
N3 C6 H6A 108.7 . . ?
N3 C6 H6B 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
H1WA O1W H1WB 103.3(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
