# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_MAMA-AgPF6
_database_code_depnum_ccdc_archive 'CCDC 1813325'
_audit_update_record             
;
2017-12-24 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H15 Ag0.50 F3 N P0.50'
_chemical_formula_weight         347.71

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   19.4884(9)
_cell_length_b                   10.4542(4)
_cell_length_c                   14.4045(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.753(5)
_cell_angle_gamma                90.00
_cell_volume                     2914.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2146
_cell_measurement_theta_min      3.5050
_cell_measurement_theta_max      23.6300

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_min  0.93882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1340
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7545
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         29.55
_reflns_number_total             3379
_reflns_number_gt                2178
_reflns_threshold_expression     >2σ(I)
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00  -19.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3596    0.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -1.00   66.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096   57.0000   30.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega  -55.00   55.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096  -19.0000    0.0000 110

#__ type_ start__ end____ width___ exp.time_
  4 omega   49.00   89.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       17.6096  179.0000    0.0000 40

;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0771P)²+6.2047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3379
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2041
_refine_ls_wR_factor_gt          0.1781
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1811(4) 0.9684(6) -0.1130(5) 0.0743(18) Uani 1 1 d . . .
H1 H 0.2172 0.9311 -0.1402 0.089 Uiso 1 1 calc R . .
C2 C 0.1159(4) 0.9521(7) -0.1520(6) 0.089(2) Uani 1 1 d . . .
H2 H 0.1076 0.9012 -0.2051 0.107 Uiso 1 1 calc R . .
C3 C 0.0604(4) 1.0079(8) -0.1165(7) 0.094(2) Uani 1 1 d . . .
H3 H 0.0160 0.9956 -0.1465 0.113 Uiso 1 1 calc R . .
C4 C 0.0700(3) 1.0794(7) -0.0392(7) 0.086(2) Uani 1 1 d . . .
H4 H 0.0323 1.1170 -0.0159 0.104 Uiso 1 1 calc R . .
C5 C 0.1382(3) 1.0986(6) 0.0078(5) 0.0689(17) Uani 1 1 d . . .
C6 C 0.1956(3) 1.0431(6) -0.0296(5) 0.0658(17) Uani 1 1 d . . .
C7 C 0.1483(3) 1.1708(7) 0.0882(5) 0.075(2) Uani 1 1 d . . .
H7 H 0.1102 1.2054 0.1123 0.090 Uiso 1 1 calc R . .
C8 C 0.2149(4) 1.1939(7) 0.1350(5) 0.0685(17) Uani 1 1 d . . .
C9 C 0.2734(3) 1.1363(6) 0.0985(5) 0.0624(15) Uani 1 1 d . . .
C10 C 0.2629(3) 1.0627(6) 0.0171(5) 0.0603(16) Uani 1 1 d . . .
C11 C 0.3392(4) 1.1613(6) 0.1487(5) 0.0720(18) Uani 1 1 d . . .
H11 H 0.3781 1.1254 0.1274 0.086 Uiso 1 1 calc R . .
C12 C 0.2271(5) 1.2732(7) 0.2156(6) 0.084(2) Uani 1 1 d . . .
H12 H 0.1896 1.3120 0.2387 0.101 Uiso 1 1 calc R . .
C13 C 0.2897(5) 1.2937(9) 0.2586(6) 0.093(2) Uani 1 1 d . . .
H13 H 0.2957 1.3469 0.3107 0.112 Uiso 1 1 calc R . .
C14 C 0.3474(5) 1.2350(7) 0.2258(6) 0.089(2) Uani 1 1 d . . .
H14 H 0.3913 1.2473 0.2575 0.106 Uiso 1 1 calc R . .
C15 C 0.3241(3) 1.0040(5) -0.0226(5) 0.0646(16) Uani 1 1 d . . .
H15A H 0.3143 0.9989 -0.0901 0.078 Uiso 1 1 calc R . .
H15B H 0.3642 1.0583 -0.0079 0.078 Uiso 1 1 calc R . .
C16 C 0.4015(3) 0.8208(7) -0.0191(5) 0.0745(18) Uani 1 1 d . . .
H16A H 0.3935 0.8123 -0.0859 0.112 Uiso 1 1 calc R . .
H16B H 0.4116 0.7384 0.0085 0.112 Uiso 1 1 calc R . .
H16C H 0.4400 0.8771 -0.0028 0.112 Uiso 1 1 calc R . .
Ag1 Ag 0.2500 0.7500 0.0000 0.0716(3) Uani 1 2 d S . .
N1 N 0.3396(2) 0.8740(5) 0.0158(4) 0.0559(12) Uani 1 1 d . . .
H1N H 0.351(3) 0.877(5) 0.070(4) 0.044(18) Uiso 1 1 d . . .
F1 F -0.0797(2) 0.3957(5) 0.2125(4) 0.1085(15) Uani 1 1 d . . .
F2 F 0.0101(3) 0.4965(10) 0.1806(6) 0.245(5) Uani 1 1 d . . .
F3 F 0.0109(4) 0.2944(10) 0.1820(7) 0.228(5) Uani 1 1 d . . .
P1 P 0.0000 0.3994(2) 0.2500 0.0660(7) Uani 1 2 d S . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.340(9) . ?
C1 C6 1.433(10) . ?
C2 C3 1.378(11) . ?
C3 C4 1.336(11) . ?
C4 C5 1.432(10) . ?
C5 C7 1.377(10) . ?
C5 C6 1.422(9) . ?
C6 C10 1.417(9) . ?
C7 C8 1.411(9) . ?
C8 C12 1.423(11) . ?
C8 C9 1.442(9) . ?
C9 C10 1.397(9) . ?
C9 C11 1.420(9) . ?
C10 C15 1.511(8) . ?
C11 C14 1.346(10) . ?
C12 C13 1.319(11) . ?
C13 C14 1.412(12) . ?
C15 N1 1.484(7) . ?
C16 N1 1.470(7) . ?
Ag1 N1 2.166(5) . ?
Ag1 N1 2.166(5) 7_565 ?
F1 P1 1.583(4) . ?
F2 P1 1.455(6) . ?
F3 P1 1.502(7) . ?
P1 F2 1.455(6) 2 ?
P1 F3 1.502(7) 2 ?
P1 F1 1.583(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.3(7) . . ?
C1 C2 C3 122.5(8) . . ?
C4 C3 C2 120.4(8) . . ?
C3 C4 C5 120.3(7) . . ?
C7 C5 C6 120.1(6) . . ?
C7 C5 C4 120.5(7) . . ?
C6 C5 C4 119.4(7) . . ?
C10 C6 C5 119.2(7) . . ?
C10 C6 C1 123.8(6) . . ?
C5 C6 C1 117.0(6) . . ?
C5 C7 C8 121.9(6) . . ?
C7 C8 C12 123.0(7) . . ?
C7 C8 C9 118.4(7) . . ?
C12 C8 C9 118.5(7) . . ?
C10 C9 C11 124.2(6) . . ?
C10 C9 C8 119.5(6) . . ?
C11 C9 C8 116.3(6) . . ?
C9 C10 C6 120.9(6) . . ?
C9 C10 C15 119.8(5) . . ?
C6 C10 C15 119.3(6) . . ?
C14 C11 C9 122.6(7) . . ?
C13 C12 C8 122.3(7) . . ?
C12 C13 C14 120.1(8) . . ?
C11 C14 C13 120.2(8) . . ?
N1 C15 C10 111.5(5) . . ?
N1 Ag1 N1 180.00(15) . 7_565 ?
C16 N1 C15 111.0(5) . . ?
C16 N1 Ag1 115.0(4) . . ?
C15 N1 Ag1 112.5(4) . . ?
F2 P1 F2 91.5(10) 2 . ?
F2 P1 F3 177.2(7) 2 . ?
F2 P1 F3 91.2(6) . . ?
F2 P1 F3 91.2(6) 2 2 ?
F2 P1 F3 177.2(7) . 2 ?
F3 P1 F3 86.2(10) . 2 ?
F2 P1 F1 89.4(3) 2 2 ?
F2 P1 F1 92.5(3) . 2 ?
F3 P1 F1 89.8(3) . 2 ?
F3 P1 F1 88.2(3) 2 2 ?
F2 P1 F1 92.5(3) 2 . ?
F2 P1 F1 89.4(3) . . ?
F3 P1 F1 88.2(3) . . ?
F3 P1 F1 89.8(3) 2 . ?
F1 P1 F1 177.3(4) 2 . ?

_diffrn_measured_fraction_theta_max 0.827
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_MAMA
_database_code_depnum_ccdc_archive 'CCDC 1813328'
_audit_update_record             
;
2017-12-24 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_chemical_formula_sum            'C32 H30 N2'
_chemical_formula_weight         442.61
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 -x,-y,-z
2 x,y,z
_cell_length_a                   24.1257(10)
_cell_length_b                   9.65310(33)
_cell_length_c                   5.48164(20)
_cell_angle_alpha                100.5545(40)
_cell_angle_beta                 96.2232(25)
_cell_angle_gamma                85.6994(32)
_cell_volume                     1245.63

_cell_formula_units_Z            2
_cell_measurement_temperature    298
_exptl_crystal_colour            'yellow powder'


_exptl_special_details           'powder data'
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Cu K\a1 and K\a2'
_diffrn_radiation_wavelength     1.54056
_diffrn_measurement_device       'PXRD bragg-brentano'
_diffrn_measurement_device_type  "Panalytical X'pert, xcelerator"
_diffrn_radiation_monochromator  none
_refine_special_details          
;
capillary 0.5mm(glass) spinner' 
;


_computing_data_collection       "EXPO2011 (Altomare, 2010)'"
_computing_cell_refinement       'TOPAS (Coelho ,2007)'
_computing_structure_solution    'EXPO2011 (Altomare, 2010)'
_computing_structure_refinement  'TOPAS (Coelho ,2007)'

_pd_proc_2theta_range_min        3
_pd_proc_2theta_range_max        70

_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  Chebyschev
_pd_proc_ls_pref_orient_corr     
;                                 
Spherical Harmonics               
;
_refine_ls_structure_factor_coef Fsqd
_pd_proc_ls_prof_R_factor        0.082
_pd_proc_ls_prof_wR_expected     0.021
_refine_ls_number_parameters     34
_refine_ls_goodness_of_fit_all   3.7
_refine_ls_number_restraints     4
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_pd_spec_mount_mode              transmission
_pd_spec_mounting                
;
capillary spinner
;
_pd_spec_shape                   cylinder

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.5775899 0.2196491 1.672165
C2 C 0.5664543 0.08312831 1.632532
C3 C 0.5901812 -0.01604325 1.453665
C4 C 0.6249501 0.02233364 1.307353
C5 C 0.6379015 0.1671186 1.334542
C6 C 0.6142688 0.2691646 1.521832
C7 C 0.673077 0.207523 1.181971
C8 C 0.6876293 0.3487103 1.20765
C9 C 0.6630976 0.4534614 1.394357
C10 C 0.6272201 0.4121497 1.5481
C11 C 0.6785583 0.594284 1.410764
C12 C 0.7260037 0.3922061 1.060671
C13 C 0.7390506 0.5247737 1.086714
C14 C 0.7142279 0.6294633 1.262732
C15 C 0.602279 0.5208606 1.747428
C16 C 0.5247172 0.6915591 1.842755
N1 N 0.551966 0.5967766 1.643743
H1 H 0.560944 0.28472 1.80184
H2 H 0.540948 0.0530863 1.73256
H3 H 0.581669 -0.113258 1.43413
H4 H 0.641325 -0.0474341 1.18346
H7 H 0.688143 0.137637 1.05442
H11 H 0.662958 0.667112 1.53211
H12 H 0.742981 0.322655 0.938336
H13 H 0.765478 0.549987 0.985691
H14 H 0.722817 0.726301 1.27702
H15b H 0.629638 0.587886 1.81831
H15a H 0.592034 0.474268 1.87498
H16c H 0.550342 0.759706 1.92883
H16b H 0.49236 0.739393 1.77137
H16a H 0.513646 0.637505 1.95808
H1Na H 0.528533 0.535484 1.56599
H1Nb H 0.561693 0.646014 1.53895
C17 C 0.9209957 0.4631156 0.933184
C18 C 0.9126837 0.5607477 0.786201
C19 C 0.8711912 0.5538111 0.591175
C20 C 0.837968 0.4454762 0.538307
C21 C 0.8452161 0.3350856 0.6835909
C22 C 0.8873169 0.3433338 0.8874909
C23 C 0.8115378 0.2222613 0.6277562
C24 C 0.8168031 0.1134854 0.7705714
C25 C 0.8599787 0.1195712 0.9753757
C26 C 0.89418 0.2340296 1.03071
C27 C 0.8638968 0.006805844 1.111388
C28 C 0.7807885 -0.0007351321 0.7245145
C29 C 0.7862626 -0.1017308 0.8595546
C30 C 0.8292913 -0.1000738 1.055648
C31 C 0.9387763 0.2425202 1.248038
C32 C 1.03214 0.1595507 1.394239
N2 N 0.9890384 0.1507238 1.181633
H17 H 0.949688 0.473466 1.06995
H18 H 0.936537 0.638606 0.817815
H19 H 0.866149 0.627282 0.492792
H20 H 0.809124 0.441565 0.402447
H23 H 0.783707 0.217486 0.48779
H27 H 0.892303 0.00676448 1.24832
H28 H 0.751509 -0.00434195 0.590512
H29 H 0.760909 -0.176478 0.824261
H30 H 0.83394 -0.175463 1.14984
H31b H 0.924041 0.212985 1.38487
H31a H 0.949245 0.338402 1.29669
H32a H 1.01758 0.129748 1.53125
H32b H 1.06415 0.0994433 1.34688
H32c H 1.04283 0.255226 1.44342
H2Na H 1.00249 0.1775 1.05787
H2Nb H 0.97966 0.0637765 1.1368


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

C1 C2 1.3385 . ?
C1 C6 1.4340 . ?
C2 C3 1.3788 . ?
C3 C4 1.3362 . ?
C4 C5 1.4326 . ?
C5 C6 1.4218 . ?
C5 C7 1.3765 . ?
C6 C10 1.4162 . ?
C7 C8 1.4111 . ?
C8 C9 1.4431 . ?
C8 C12 1.4235 . ?
C9 C10 1.3970 . ?
C9 C11 1.4210 . ?
C10 C15 1.5116 . ?
C11 C14 1.3456 . ?
C12 C13 1.3194 . ?
C13 C14 1.4100 . ?
C15 N1 1.4843 . ?
C16 N1 1.4694 . ?
C17 C18 1.3388 . ?
C17 C22 1.4320 . ?
C18 C19 1.3789 . ?
C19 C20 1.3358 . ?
C20 C21 1.4329 . ?
C21 C22 1.4215 . ?
C21 C23 1.3772 . ?
C22 C26 1.4164 . ?
C23 C24 1.4111 . ?
C24 C25 1.4423 . ?
C24 C28 1.4243 . ?
C25 C26 1.3976 . ?
C25 C27 1.4200 . ?
C26 C31 1.5110 . ?
C27 C30 1.3466 . ?
C28 C29 1.3190 . ?
C29 C30 1.4098 . ?
C31 N2 1.4848 . ?
C32 N2 1.4700 . ?

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

C2 C1 C6 120.31 . . ?
C2 C1 H1 119.84 . . ?
C6 C1 H1 119.84 . . ?
C1 C2 C3 122.58 . . ?
C1 C2 H2 118.71 . . ?
C3 C2 H2 118.71 . . ?
C2 C3 C4 120.40 . . ?
C2 C3 H3 119.80 . . ?
C4 C3 H3 119.80 . . ?
C3 C4 C5 120.30 . . ?
C3 C4 H4 119.85 . . ?
C5 C4 H4 119.85 . . ?
C4 C5 C6 119.39 . . ?
C4 C5 C7 120.53 . . ?
C6 C5 C7 120.08 . . ?
C1 C6 C5 116.99 . . ?
C1 C6 C10 123.81 . . ?
C5 C6 C10 119.19 . . ?
C5 C7 C8 121.90 . . ?
C5 C7 H7 119.05 . . ?
C8 C7 H7 119.05 . . ?
C7 C8 C9 118.41 . . ?
C7 C8 C12 123.08 . . ?
C9 C8 C12 118.50 . . ?
C8 C9 C10 119.49 . . ?
C8 C9 C11 116.24 . . ?
C10 C9 C11 124.26 . . ?
C6 C10 C9 120.90 . . ?
C6 C10 C15 119.33 . . ?
C9 C10 C15 119.77 . . ?
C9 C11 C14 122.52 . . ?
C9 C11 H11 118.74 . . ?
C14 C11 H11 118.74 . . ?
C8 C12 C13 122.29 . . ?
C8 C12 H12 118.85 . . ?
C13 C12 H12 118.85 . . ?
C12 C13 C14 120.09 . . ?
C12 C13 H13 119.96 . . ?
C14 C13 H13 119.96 . . ?
C11 C14 C13 120.32 . . ?
C11 C14 H14 119.84 . . ?
C13 C14 H14 119.84 . . ?
C10 C15 N1 111.41 . . ?
C10 C15 H15b 108.98 . . ?
C10 C15 H15a 108.98 . . ?
N1 C15 H15b 108.98 . . ?
N1 C15 H15a 108.98 . . ?
H15b C15 H15a 109.47 . . ?
N1 C16 H16c 109.47 . . ?
N1 C16 H16b 109.47 . . ?
N1 C16 H16a 109.47 . . ?
H16c C16 H16b 109.47 . . ?
H16c C16 H16a 109.47 . . ?
H16b C16 H16a 109.47 . . ?
C15 N1 C16 110.98 . . ?
C15 N1 H1Na 109.09 . . ?
C15 N1 H1Nb 109.22 . . ?
C16 N1 H1Na 109.09 . . ?
C16 N1 H1Nb 109.22 . . ?
H1Na N1 H1Nb 109.22 . . ?
C18 C17 C22 120.35 . . ?
C18 C17 H17 119.82 . . ?
C22 C17 H17 119.82 . . ?
C17 C18 C19 122.55 . . ?
C17 C18 H18 118.72 . . ?
C19 C18 H18 118.72 . . ?
C18 C19 C20 120.40 . . ?
C18 C19 H19 119.80 . . ?


#END

_vrf_PLAT183_MAMA                
;
PROBLEM: Missing _cell_measurement_reflns_used value .... Please Do !
RESPONSE: powder structure
;
_vrf_PLAT184_MAMA                
;
PROBLEM: Missing _cell_measurement_theta_min value ...... Please Do !
RESPONSE: powder structure
;
_vrf_PLAT185_MAMA                
;
PROBLEM: Missing _cell_measurement_theta_max value ...... Please Do !
RESPONSE: powder structure
;
_vrf_PLAT417_MAMA                
;
PROBLEM: Short Inter D-H..H-D H1NA .. H1NA .. 1.42 Ang.
RESPONSE: disorder of H atoms positional or due by N inversion 
;
####################################################################### 
# 
# 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_mama-Ag-BF4
_database_code_depnum_ccdc_archive 'CCDC 1813326'
_audit_update_record             
;
2017-12-24 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H15 Ag0.50 B0.50 F2 N'
_chemical_formula_weight         318.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8970 1.1020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   18.6597(9)
_cell_length_b                   10.2048(4)
_cell_length_c                   14.7676(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.540(5)
_cell_angle_gamma                90.00
_cell_volume                     2764.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1338
_cell_measurement_theta_min      3.4620
_cell_measurement_theta_max      21.5300

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_min  0.95745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1340
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6336
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         29.30
_reflns_number_total             3140
_reflns_number_gt                1510
_reflns_threshold_expression     >2σ(I)
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   65.00   91.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4534  179.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   81.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4534    0.0000   60.0000 135

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.00   48.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       17.4534   77.0000   60.0000 55

;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1105P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3140
_refine_ls_number_parameters     188
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.2220
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2670(4) -0.0697(6) 0.0317(5) 0.0658(17) Uani 1 1 d . . .
C2 C 0.2757(4) -0.1428(7) 0.1134(5) 0.0688(18) Uani 1 1 d . . .
C3 C 0.3441(4) -0.1648(8) 0.1705(6) 0.080(2) Uani 1 1 d . . .
H3 H 0.3855 -0.1259 0.1556 0.096 Uiso 1 1 calc R . .
C4 C 0.3507(7) -0.2413(9) 0.2464(7) 0.098(3) Uani 1 1 d . . .
H4 H 0.3965 -0.2564 0.2818 0.118 Uiso 1 1 calc R . .
C5 C 0.2880(7) -0.2987(10) 0.2724(6) 0.101(3) Uani 1 1 d U . .
H5 H 0.2929 -0.3510 0.3248 0.121 Uiso 1 1 calc R . .
C6 C 0.2221(6) -0.2774(8) 0.2214(6) 0.091(3) Uani 1 1 d U . .
H6 H 0.1815 -0.3152 0.2391 0.109 Uiso 1 1 calc R . .
C7 C 0.2128(5) -0.1997(8) 0.1424(6) 0.075(2) Uani 1 1 d U . .
C8 C 0.1444(4) -0.1793(8) 0.0895(6) 0.081(2) Uani 1 1 d . . .
H8 H 0.1039 -0.2153 0.1087 0.097 Uiso 1 1 calc R . .
C9 C 0.1345(4) -0.1074(7) 0.0094(6) 0.073(2) Uani 1 1 d . . .
C10 C 0.0637(4) -0.0866(9) -0.0453(7) 0.091(2) Uani 1 1 d . . .
H10 H 0.0232 -0.1241 -0.0269 0.109 Uiso 1 1 calc R . .
C11 C 0.0544(4) -0.0148(9) -0.1218(7) 0.093(3) Uani 1 1 d . . .
H11 H 0.0076 -0.0007 -0.1550 0.112 Uiso 1 1 calc R . .
C12 C 0.1145(4) 0.0396(8) -0.1526(6) 0.086(2) Uani 1 1 d . . .
H12 H 0.1074 0.0897 -0.2061 0.103 Uiso 1 1 calc R . .
C13 C 0.1835(4) 0.0200(7) -0.1049(5) 0.073(2) Uani 1 1 d . . .
H13 H 0.2228 0.0541 -0.1277 0.088 Uiso 1 1 calc R . .
C14 C 0.1962(4) -0.0516(6) -0.0210(5) 0.0655(18) Uani 1 1 d . . .
C15 C 0.3328(3) -0.0130(6) -0.0004(5) 0.0634(17) Uani 1 1 d . . .
H15A H 0.3754 -0.0654 0.0236 0.076 Uiso 1 1 calc R . .
H15B H 0.3253 -0.0160 -0.0671 0.076 Uiso 1 1 calc R . .
C16 C 0.4105(4) 0.1778(8) -0.0017(5) 0.077(2) Uani 1 1 d . . .
H16A H 0.4521 0.1239 0.0208 0.115 Uiso 1 1 calc R . .
H16B H 0.4198 0.2657 0.0205 0.115 Uiso 1 1 calc R . .
H16C H 0.4016 0.1780 -0.0678 0.115 Uiso 1 1 calc R . .
Ag1 Ag 0.2500 0.2500 0.0000 0.0728(4) Uani 1 2 d S . .
N1 N 0.3456(3) 0.1249(5) 0.0313(4) 0.0572(13) Uani 1 1 d . . .
H1N H 0.369(4) 0.124(7) 0.095(4) 0.08(2) Uiso 1 1 d . . .
B1 B 0.5000 0.0821(17) 0.2500 0.088(4) Uani 1 2 d S . .
F1 F 0.4395(3) 0.1494(7) 0.2239(4) 0.148(2) Uani 1 1 d . . .
F2 F 0.5082(3) 0.0065(7) 0.1769(4) 0.155(2) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.402(10) . ?
C1 C14 1.417(10) . ?
C1 C15 1.510(9) . ?
C2 C3 1.413(10) . ?
C2 C7 1.444(10) . ?
C3 C4 1.352(12) . ?
C4 C5 1.422(15) . ?
C5 C6 1.338(13) . ?
C6 C7 1.394(13) . ?
C7 C8 1.384(10) . ?
C8 C9 1.375(11) . ?
C9 C10 1.432(11) . ?
C9 C14 1.429(9) . ?
C10 C11 1.332(11) . ?
C11 C12 1.400(10) . ?
C12 C13 1.364(10) . ?
C13 C14 1.421(10) . ?
C15 N1 1.489(7) . ?
C16 N1 1.488(8) . ?
Ag1 N1 2.173(5) 7 ?
Ag1 N1 2.173(5) . ?
B1 F1 1.318(10) 2_655 ?
B1 F1 1.318(10) . ?
B1 F2 1.358(11) . ?
B1 F2 1.358(11) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C14 119.4(6) . . ?
C2 C1 C15 120.1(7) . . ?
C14 C1 C15 120.5(7) . . ?
C1 C2 C3 123.2(7) . . ?
C1 C2 C7 119.8(7) . . ?
C3 C2 C7 116.9(7) . . ?
C4 C3 C2 121.5(8) . . ?
C3 C4 C5 120.5(10) . . ?
C6 C5 C4 119.8(9) . . ?
C5 C6 C7 121.7(9) . . ?
C8 C7 C6 121.3(8) . . ?
C8 C7 C2 119.1(8) . . ?
C6 C7 C2 119.5(8) . . ?
C7 C8 C9 122.1(7) . . ?
C8 C9 C10 122.0(7) . . ?
C8 C9 C14 119.5(7) . . ?
C10 C9 C14 118.5(8) . . ?
C11 C10 C9 121.6(8) . . ?
C10 C11 C12 120.4(8) . . ?
C13 C12 C11 120.7(8) . . ?
C12 C13 C14 121.2(7) . . ?
C1 C14 C9 120.0(7) . . ?
C1 C14 C13 122.5(7) . . ?
C9 C14 C13 117.5(7) . . ?
N1 C15 C1 110.9(5) . . ?
N1 Ag1 N1 180.00(16) 7 . ?
C16 N1 C15 109.5(5) . . ?
C16 N1 Ag1 113.8(4) . . ?
C15 N1 Ag1 114.2(4) . . ?
F1 B1 F1 117.2(15) 2_655 . ?
F1 B1 F2 108.3(4) 2_655 . ?
F1 B1 F2 106.1(4) . . ?
F1 B1 F2 106.1(4) 2_655 2_655 ?
F1 B1 F2 108.3(4) . 2_655 ?
F2 B1 F2 110.7(14) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.830
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.219
####################################################################### 
# 
# 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_DMAMA-2HBr
_database_code_depnum_ccdc_archive 'CCDC 1813330'
_audit_update_record             
;
2017-12-24 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 Br N'
_chemical_formula_weight         302.21

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   9.202(5)
_cell_length_b                   7.953(5)
_cell_length_c                   18.223(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 93.342(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1331.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    959
_cell_measurement_theta_min      3.5220
_cell_measurement_theta_max      26.8820

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    3.069
_exptl_absorpt_correction_T_min  0.89885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.888
_oxdiff_exptl_absorpt_empirical_full_max 1.233
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1340
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5040
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.1890
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2348
_reflns_number_gt                1120
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0123P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2348
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.1003
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.32255(8) 0.52945(10) 0.15632(5) 0.0552(3) Uani 1 1 d . . .
C1 C 0.1168(7) 1.0060(8) 0.0719(4) 0.0330(19) Uani 1 1 d . . .
C2 C 0.1914(8) 0.8906(8) 0.0194(4) 0.0321(19) Uani 1 1 d . . .
C3 C 0.1015(8) 0.7988(9) -0.0305(4) 0.035(2) Uani 1 1 d . . .
C4 C -0.0606(7) 0.8223(8) -0.0279(4) 0.036(2) Uani 1 1 d . . .
H4 H -0.1085 0.7256 -0.0522 0.043 Uiso 1 1 calc R . .
C5 C -0.1001(8) 0.8234(9) 0.0508(4) 0.035(2) Uani 1 1 d . . .
C6 C -0.0120(7) 0.9136(9) 0.1019(4) 0.035(2) Uani 1 1 d . . .
C7 C 0.3410(8) 0.8741(9) 0.0163(4) 0.042(2) Uani 1 1 d . . .
H7 H 0.4021 0.9360 0.0485 0.050 Uiso 1 1 calc R . .
C8 C 0.4015(8) 0.7674(10) -0.0339(5) 0.047(2) Uani 1 1 d . . .
H8 H 0.5020 0.7558 -0.0346 0.056 Uiso 1 1 calc R . .
C9 C 0.3112(9) 0.6796(9) -0.0822(4) 0.050(2) Uani 1 1 d . . .
H9 H 0.3506 0.6087 -0.1164 0.060 Uiso 1 1 calc R . .
C10 C 0.1623(8) 0.6953(9) -0.0806(4) 0.045(2) Uani 1 1 d . . .
H10 H 0.1022 0.6351 -0.1139 0.053 Uiso 1 1 calc R . .
C11 C -0.0559(8) 0.9213(9) 0.1731(4) 0.039(2) Uani 1 1 d . . .
H11 H -0.0018 0.9855 0.2075 0.047 Uiso 1 1 calc R . .
C12 C -0.1758(7) 0.8377(10) 0.1947(4) 0.047(2) Uani 1 1 d . . .
H12 H -0.2024 0.8442 0.2430 0.057 Uiso 1 1 calc R . .
C13 C -0.2566(8) 0.7439(10) 0.1439(5) 0.050(2) Uani 1 1 d . . .
H13 H -0.3381 0.6857 0.1580 0.060 Uiso 1 1 calc R . .
C14 C -0.2177(8) 0.7359(9) 0.0731(5) 0.048(2) Uani 1 1 d . . .
H14 H -0.2718 0.6701 0.0393 0.057 Uiso 1 1 calc R . .
C15 C 0.2219(7) 1.0721(8) 0.1328(4) 0.038(2) Uani 1 1 d . . .
H15A H 0.2985 1.1340 0.1103 0.045 Uiso 1 1 calc R . .
H15B H 0.1699 1.1511 0.1623 0.045 Uiso 1 1 calc R . .
C16 C 0.4423(6) 0.9823(9) 0.2093(4) 0.060(2) Uani 1 1 d . . .
H16A H 0.5024 0.9881 0.1680 0.091 Uiso 1 1 calc R . .
H16B H 0.4785 0.8965 0.2425 0.091 Uiso 1 1 calc R . .
H16C H 0.4439 1.0887 0.2341 0.091 Uiso 1 1 calc R . .
N1 N 0.2913(5) 0.9417(7) 0.1832(3) 0.0389(17) Uani 1 1 d . . .
H1A H 0.2371 0.9298 0.2224 0.047 Uiso 1 1 calc R . .
H1B H 0.2911 0.8425 0.1594 0.047 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.519(8) . ?
C1 C6 1.522(8) . ?
C1 C15 1.523(8) . ?
C1 C4 1.651(9) 3_575 ?
C2 C7 1.388(8) . ?
C2 C3 1.398(8) . ?
C3 C10 1.373(9) . ?
C3 C4 1.506(9) . ?
C4 C5 1.500(9) . ?
C4 C1 1.651(9) 3_575 ?
C5 C14 1.368(8) . ?
C5 C6 1.396(9) . ?
C6 C11 1.383(9) . ?
C7 C8 1.387(9) . ?
C8 C9 1.367(9) . ?
C9 C10 1.379(8) . ?
C11 C12 1.365(8) . ?
C12 C13 1.373(9) . ?
C13 C14 1.362(10) . ?
C15 N1 1.502(7) . ?
C16 N1 1.477(6) . ?

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
C2 C1 C6 108.9(6) . . ?
C2 C1 C15 112.1(5) . . ?
C6 C1 C15 112.3(6) . . ?
C2 C1 C4 109.5(6) . 3_575 ?
C6 C1 C4 110.2(5) . 3_575 ?
C15 C1 C4 103.7(5) . 3_575 ?
C7 C2 C3 118.4(7) . . ?
C7 C2 C1 124.7(7) . . ?
C3 C2 C1 116.9(6) . . ?
C10 C3 C2 119.8(7) . . ?
C10 C3 C4 122.5(7) . . ?
C2 C3 C4 117.7(7) . . ?
C5 C4 C3 109.0(6) . . ?
C5 C4 C1 112.0(6) . 3_575 ?
C3 C4 C1 111.7(5) . 3_575 ?
C14 C5 C6 120.1(8) . . ?
C14 C5 C4 121.4(7) . . ?
C6 C5 C4 118.5(7) . . ?
C11 C6 C5 117.3(7) . . ?
C11 C6 C1 126.2(7) . . ?
C5 C6 C1 116.3(7) . . ?
C2 C7 C8 121.5(7) . . ?
C9 C8 C7 119.0(7) . . ?
C8 C9 C10 120.5(7) . . ?
C3 C10 C9 120.8(7) . . ?
C12 C11 C6 122.2(7) . . ?
C11 C12 C13 119.1(8) . . ?
C14 C13 C12 120.1(8) . . ?
C13 C14 C5 120.9(8) . . ?
N1 C15 C1 115.9(5) . . ?
C16 N1 C15 113.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_DMAMA
_database_code_depnum_ccdc_archive 'CCDC 1813329'
_audit_update_record             
;
2017-12-24 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_formula_moiety         '0.5(C32 H30 N2)'
_chemical_formula_sum            'C16 H15 N'
_chemical_formula_weight         221.29
_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'

_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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1706(5)
_cell_length_b                   9.2479(6)
_cell_length_c                   16.4024(10)
_cell_angle_alpha                92.8970(10)
_cell_angle_beta                 93.1560(10)
_cell_angle_gamma                110.3720(10)
_cell_volume                     1156.88(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5522
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      31.45

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9726
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  BrukerD8VenturediffractPHOTON-100CMOS
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18826
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         30.00
_reflns_number_total             6729
_reflns_number_gt                5158
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6729
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1639
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.50761(15) 0.15456(13) 0.74179(6) 0.0202(2) Uani 1 1 d . . .
C1 C 0.47785(15) 0.07092(13) 0.59216(7) 0.0144(2) Uani 1 1 d . . .
C2 C 0.46859(15) -0.09366(13) 0.60707(7) 0.0149(2) Uani 1 1 d . . .
C3 C 0.37468(16) -0.17969(14) 0.66766(7) 0.0179(2) Uani 1 1 d . . .
H3 H 0.3140 -0.1353 0.7031 0.022 Uiso 1 1 calc R . .
C4 C 0.36942(17) -0.33039(15) 0.67641(8) 0.0219(3) Uani 1 1 d . . .
H4 H 0.3045 -0.3885 0.7175 0.026 Uiso 1 1 calc R . .
C5 C 0.45870(18) -0.39558(15) 0.62527(8) 0.0228(3) Uani 1 1 d . . .
H5 H 0.4563 -0.4978 0.6318 0.027 Uiso 1 1 calc R . .
C6 C 0.55182(17) -0.31110(14) 0.56434(8) 0.0193(2) Uani 1 1 d . . .
H6 H 0.6130 -0.3558 0.5293 0.023 Uiso 1 1 calc R . .
C7 C 0.55572(15) -0.16130(13) 0.55444(7) 0.0150(2) Uani 1 1 d . . .
C8 C 0.65145(15) -0.06749(13) 0.48756(7) 0.0153(2) Uani 1 1 d . . .
H8 H 0.7383 -0.1140 0.4694 0.018 Uiso 1 1 calc R . .
C9 C 0.75266(15) 0.09430(13) 0.52403(7) 0.0153(2) Uani 1 1 d . . .
C10 C 0.92421(16) 0.17360(14) 0.50637(7) 0.0186(2) Uani 1 1 d . . .
H10 H 0.9810 0.1253 0.4708 0.022 Uiso 1 1 calc R . .
C11 C 1.01295(16) 0.32342(15) 0.54061(8) 0.0215(3) Uani 1 1 d . . .
H11 H 1.1309 0.3766 0.5295 0.026 Uiso 1 1 calc R . .
C12 C 0.92839(16) 0.39462(14) 0.59096(8) 0.0206(3) Uani 1 1 d . . .
H12 H 0.9879 0.4975 0.6137 0.025 Uiso 1 1 calc R . .
C13 C 0.75640(16) 0.31596(14) 0.60841(7) 0.0178(2) Uani 1 1 d . . .
H13 H 0.6992 0.3660 0.6427 0.021 Uiso 1 1 calc R . .
C14 C 0.66732(15) 0.16483(13) 0.57612(7) 0.0149(2) Uani 1 1 d . . .
C15 C 0.41236(16) 0.14515(14) 0.66314(7) 0.0175(2) Uani 1 1 d . . .
H15A H 0.4211 0.2508 0.6501 0.021 Uiso 1 1 calc R . .
H15B H 0.2871 0.0845 0.6677 0.021 Uiso 1 1 calc R . .
C16 C 0.45886(19) 0.24647(16) 0.80390(8) 0.0260(3) Uani 1 1 d . . .
H16A H 0.4759 0.3491 0.7849 0.039 Uiso 1 1 calc R . .
H16B H 0.5322 0.2571 0.8548 0.039 Uiso 1 1 calc R . .
H16C H 0.3356 0.1951 0.8139 0.039 Uiso 1 1 calc R . .
H1 H 0.618(2) 0.192(2) 0.7382(10) 0.028(4) Uiso 1 1 d . . .
N1A N 0.12221(15) 0.82121(14) 0.19833(7) 0.0230(2) Uani 1 1 d . . .
C1A C 0.01418(16) 0.62405(14) 0.07871(7) 0.0178(2) Uani 1 1 d . . .
C2A C 0.10122(16) 0.51540(14) 0.11355(7) 0.0182(2) Uani 1 1 d . . .
C3A C 0.09804(17) 0.47947(15) 0.19502(7) 0.0212(3) Uani 1 1 d . . .
H3A H 0.0433 0.5263 0.2325 0.025 Uiso 1 1 calc R . .
C4A C 0.17466(18) 0.37520(16) 0.22221(8) 0.0246(3) Uani 1 1 d . . .
H4A H 0.1699 0.3501 0.2777 0.030 Uiso 1 1 calc R . .
C5A C 0.25755(18) 0.30824(16) 0.16855(8) 0.0253(3) Uani 1 1 d . . .
H5A H 0.3117 0.2390 0.1873 0.030 Uiso 1 1 calc R . .
C6A C 0.26084(17) 0.34338(15) 0.08691(8) 0.0232(3) Uani 1 1 d . . .
H6A H 0.3181 0.2982 0.0499 0.028 Uiso 1 1 calc R . .
C7A C 0.18078(16) 0.44426(15) 0.05914(7) 0.0194(2) Uani 1 1 d . . .
C8A C 0.17323(16) 0.47822(15) -0.02986(7) 0.0194(2) Uani 1 1 d . . .
H8A H 0.2668 0.4504 -0.0562 0.023 Uiso 1 1 calc R . .
C9A C 0.21494(16) 0.64964(15) -0.03446(7) 0.0196(2) Uani 1 1 d . . .
C10A C 0.32256(17) 0.73238(16) -0.09196(8) 0.0229(3) Uani 1 1 d . . .
H10A H 0.3771 0.6815 -0.1273 0.027 Uiso 1 1 calc R . .
C11A C 0.35094(19) 0.88874(17) -0.09810(8) 0.0266(3) Uani 1 1 d . . .
H11A H 0.4244 0.9447 -0.1374 0.032 Uiso 1 1 calc R . .
C12A C 0.27080(19) 0.96172(16) -0.04628(8) 0.0265(3) Uani 1 1 d . . .
H12A H 0.2890 1.0682 -0.0503 0.032 Uiso 1 1 calc R . .
C13A C 0.16370(18) 0.88019(15) 0.01171(8) 0.0224(3) Uani 1 1 d . . .
H13A H 0.1091 0.9317 0.0467 0.027 Uiso 1 1 calc R . .
C14A C 0.13570(16) 0.72370(15) 0.01900(7) 0.0191(2) Uani 1 1 d . . .
C15A C -0.02884(17) 0.72404(15) 0.14564(7) 0.0203(3) Uani 1 1 d . . .
H15C H -0.0849 0.7908 0.1193 0.024 Uiso 1 1 calc R . .
H15D H -0.1148 0.6554 0.1799 0.024 Uiso 1 1 calc R . .
C16A C 0.0771(2) 0.92051(17) 0.25849(8) 0.0279(3) Uani 1 1 d . . .
H16D H 0.0142 0.9789 0.2304 0.042 Uiso 1 1 calc R . .
H16E H 0.1845 0.9926 0.2879 0.042 Uiso 1 1 calc R . .
H16F H 0.0025 0.8566 0.2975 0.042 Uiso 1 1 calc R . .
H1A H 0.204(3) 0.883(2) 0.1669(13) 0.053(6) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
N1 C15 1.4521(16) . ?
N1 C16 1.4532(15) . ?
N1 H1 0.851(19) . ?
C1 C2 1.5302(16) . ?
C1 C14 1.5336(16) . ?
C1 C15 1.5352(15) . ?
C1 C8 1.6270(16) 2_656 ?
C2 C3 1.3958(16) . ?
C2 C7 1.4024(15) . ?
C3 C4 1.3942(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3862(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3918(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.3925(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.5119(16) . ?
C8 C9 1.5080(16) . ?
C8 C1 1.6270(16) 2_656 ?
C8 H8 1.0000 . ?
C9 C10 1.3917(16) . ?
C9 C14 1.4026(15) . ?
C10 C11 1.3921(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3848(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3926(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3922(16) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1A C15A 1.4525(17) . ?
N1A C16A 1.4615(16) . ?
N1A H1A 0.92(2) . ?
C1A C15A 1.5329(16) . ?
C1A C2A 1.5339(16) . ?
C1A C14A 1.5348(17) . ?
C1A C8A 1.6313(18) 2_565 ?
C2A C3A 1.3928(17) . ?
C2A C7A 1.3979(16) . ?
C3A C4A 1.3977(18) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.3854(19) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3932(18) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3931(17) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.5111(16) . ?
C8A C9A 1.5079(18) . ?
C8A C1A 1.6313(18) 2_565 ?
C8A H8A 1.0000 . ?
C9A C10A 1.3943(17) . ?
C9A C14A 1.4027(16) . ?
C10A C11A 1.392(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3848(19) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3942(18) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3968(18) . ?
C13A H13A 0.9500 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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
C15 N1 C16 111.83(10) . . ?
C15 N1 H1 111.4(11) . . ?
C16 N1 H1 109.4(11) . . ?
C2 C1 C14 107.69(9) . . ?
C2 C1 C15 112.31(9) . . ?
C14 C1 C15 112.36(9) . . ?
C2 C1 C8 109.81(9) . 2_656 ?
C14 C1 C8 109.42(9) . 2_656 ?
C15 C1 C8 105.22(9) . 2_656 ?
C3 C2 C7 119.21(10) . . ?
C3 C2 C1 123.71(10) . . ?
C7 C2 C1 117.05(9) . . ?
C4 C3 C2 120.39(11) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.16(11) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.89(11) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.32(11) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.01(11) . . ?
C6 C7 C8 121.85(10) . . ?
C2 C7 C8 118.14(10) . . ?
C9 C8 C7 108.21(9) . . ?
C9 C8 C1 112.78(9) . 2_656 ?
C7 C8 C1 112.88(9) . 2_656 ?
C9 C8 H8 107.6 . . ?
C7 C8 H8 107.6 . . ?
C1 C8 H8 107.6 2_656 . ?
C10 C9 C14 120.34(11) . . ?
C10 C9 C8 121.89(10) . . ?
C14 C9 C8 117.77(10) . . ?
C9 C10 C11 120.26(11) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.67(11) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.23(12) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.75(11) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 118.74(11) . . ?
C13 C14 C1 123.83(10) . . ?
C9 C14 C1 117.41(10) . . ?
N1 C15 C1 114.20(10) . . ?
N1 C15 H15A 108.7 . . ?
C1 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C1 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15A N1A C16A 112.42(10) . . ?
C15A N1A H1A 109.3(14) . . ?
C16A N1A H1A 108.7(13) . . ?
C15A C1A C2A 112.68(9) . . ?
C15A C1A C14A 111.53(10) . . ?
C2A C1A C14A 108.05(9) . . ?
C15A C1A C8A 105.59(9) . 2_565 ?
C2A C1A C8A 109.42(10) . 2_565 ?
C14A C1A C8A 109.53(9) . 2_565 ?
C3A C2A C7A 118.91(11) . . ?
C3A C2A C1A 123.47(11) . . ?
C7A C2A C1A 117.56(10) . . ?
C2A C3A C4A 120.60(12) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C5A C4A C3A 120.26(11) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
C4A C5A C6A 119.43(11) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
C7A C6A C5A 120.46(12) . . ?
C7A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
C6A C7A C2A 120.30(11) . . ?
C6A C7A C8A 121.88(11) . . ?
C2A C7A C8A 117.81(10) . . ?
C9A C8A C7A 108.66(10) . . ?
C9A C8A C1A 112.32(10) . 2_565 ?
C7A C8A C1A 112.20(10) . 2_565 ?
C9A C8A H8A 107.8 . . ?
C7A C8A H8A 107.8 . . ?
C1A C8A H8A 107.8 2_565 . ?
C10A C9A C14A 120.30(12) . . ?
C10A C9A C8A 121.79(11) . . ?
C14A C9A C8A 117.86(11) . . ?
C11A C10A C9A 120.69(12) . . ?
C11A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
C12A C11A C10A 119.19(12) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C11A C12A C13A 120.56(12) . . ?
C11A C12A H12A 119.7 . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A C14A 120.76(12) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C13A C14A C9A 118.49(11) . . ?
C13A C14A C1A 124.05(11) . . ?
C9A C14A C1A 117.36(11) . . ?
N1A C15A C1A 114.14(10) . . ?
N1A C15A H15C 108.7 . . ?
C1A C15A H15C 108.7 . . ?
N1A C15A H15D 108.7 . . ?
C1A C15A H15D 108.7 . . ?
H15C C15A H15D 107.6 . . ?
N1A C16A H16D 109.5 . . ?
N1A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
N1A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

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 C2 C1 C8 -102.54(12) . . . 2_656 ?
C3 C2 C1 C14 138.40(11) . . . . ?
C3 C2 C1 C15 14.17(16) . . . . ?
C7 C2 C1 C8 75.33(12) . . . 2_656 ?
C7 C2 C1 C14 -43.73(13) . . . . ?
C7 C2 C1 C15 -167.97(10) . . . . ?
C1 C2 C7 C6 -179.68(10) . . . . ?
C3 C2 C7 C6 -1.71(17) . . . . ?
C1 C2 C7 C8 0.03(15) . . . . ?
C3 C2 C7 C8 178.00(10) . . . . ?
C1 C8 C7 C2 -81.14(12) 2_656 . . . ?
C1 C8 C7 C6 98.56(12) 2_656 . . . ?
C2 C7 C8 C9 44.39(13) . . . . ?
C6 C7 C8 C9 -135.91(11) . . . . ?
C1 C8 C9 C10 -97.95(12) 2_656 . . . ?
C7 C8 C9 C10 136.47(11) . . . . ?
C1 C8 C9 C14 81.15(12) 2_656 . . . ?
C7 C8 C9 C14 -44.44(13) . . . . ?
C1 C14 C9 C8 0.36(14) . . . . ?
C8 C9 C14 C13 -177.99(10) . . . . ?
C1 C14 C9 C10 179.47(10) . . . . ?
C10 C9 C14 C13 1.12(16) . . . . ?
C2 C1 C14 C9 43.68(13) . . . . ?
C8 C1 C14 C9 -75.63(12) 2_656 . . . ?
C9 C14 C1 C15 167.88(9) . . . . ?
C2 C1 C14 C13 -138.05(11) . . . . ?
C8 C1 C14 C13 102.64(12) 2_656 . . . ?
C13 C14 C1 C15 -13.85(15) . . . . ?
C2 C1 C15 N1 58.57(13) . . . . ?
C8 C1 C15 N1 177.99(10) 2_656 . . . ?
C14 C1 C15 N1 -63.03(13) . . . . ?
C1 C15 N1 C16 171.14(10) . . . . ?
C3A C2A C1A C8A -100.45(13) . . . 2_565 ?
C3A C2A C1A C14A 140.36(12) . . . . ?
C3A C2A C1A C15A 16.69(17) . . . . ?
C7A C2A C1A C8A 76.65(13) . . . 2_565 ?
C7A C2A C1A C14A -42.54(14) . . . . ?
C7A C2A C1A C15A -166.21(11) . . . . ?
C1A C2A C7A C6A -179.49(12) . . . . ?
C3A C2A C7A C6A -2.25(19) . . . . ?
C1A C2A C7A C8A -0.70(17) . . . . ?
C3A C2A C7A C8A 176.54(12) . . . . ?
C1A C8A C7A C2A -80.36(14) 2_565 . . . ?
C1A C8A C7A C6A 98.41(14) 2_565 . . . ?
C2A C7A C8A C9A 44.44(14) . . . . ?
C6A C7A C8A C9A -136.78(13) . . . . ?
C1A C8A C9A C10A -96.96(13) 2_565 . . . ?
C7A C8A C9A C10A 138.31(12) . . . . ?
C1A C8A C9A C14A 80.34(13) 2_565 . . . ?
C7A C8A C9A C14A -44.39(14) . . . . ?
C1A C14A C9A C8A 0.69(16) . . . . ?
C8A C9A C14A C13A -175.75(11) . . . . ?
C1A C14A C9A C10A 178.03(11) . . . . ?
C10A C9A C14A C13A 1.60(18) . . . . ?
C2A C1A C14A C9A 42.51(14) . . . . ?
C2A C1A C14A C13A -141.27(12) . . . . ?
C8A C1A C14A C9A -76.61(13) 2_565 . . . ?
C8A C1A C14A C13A 99.61(14) 2_565 . . . ?
C9A C14A C1A C15A 166.88(10) . . . . ?
C13A C14A C1A C15A -16.91(16) . . . . ?
C2A C1A C15A N1A 58.71(14) . . . . ?
C8A C1A C15A N1A 178.09(10) 2_565 . . . ?
C14A C1A C15A N1A -63.02(13) . . . . ?
C1A C15A N1A C16A 176.99(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 N1A 0.851(19) 2.358(18) 3.0564(16) 139.7(15) 2_666

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.069

_shelx_SHELXL_version_number     2014-7
####################################################################### 
# 
# 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_MAMA-AgNO3
_database_code_depnum_ccdc_archive 'CCDC 1813327'
_audit_update_record             
;
2017-12-24 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H15 Ag N2 O3'
_chemical_formula_weight         391.17

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.4242(12)
_cell_length_b                   8.1480(4)
_cell_length_c                   18.6493(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.776(7)
_cell_angle_gamma                90.00
_cell_volume                     2938.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1972
_cell_measurement_theta_min      3.0720
_cell_measurement_theta_max      23.9420

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_min  0.98347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Sapphire3
_diffrn_detector_area_resol_mean 16.1340
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7363
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         29.49
_reflns_number_total             3375
_reflns_number_gt                2232
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0549P)²+5.8306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3375
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.1626
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4666(3) 0.6246(8) 0.0607(3) 0.0519(15) Uani 1 1 d . . .
C2 C 0.5078(3) 0.7382(8) 0.0347(4) 0.0577(17) Uani 1 1 d . . .
C3 C 0.4838(3) 0.7989(8) -0.0377(4) 0.0606(17) Uani 1 1 d . . .
H3 H 0.5118 0.8699 -0.0539 0.073 Uiso 1 1 calc R . .
C4 C 0.4198(3) 0.7579(7) -0.0870(4) 0.0546(15) Uani 1 1 d . . .
C5 C 0.3772(3) 0.6463(7) -0.0626(3) 0.0477(14) Uani 1 1 d . . .
C6 C 0.4008(3) 0.5801(7) 0.0113(3) 0.0473(14) Uani 1 1 d . . .
C7 C 0.4944(4) 0.5607(9) 0.1359(4) 0.070(2) Uani 1 1 d . . .
H7 H 0.4686 0.4876 0.1541 0.084 Uiso 1 1 calc R . .
C8 C 0.5595(4) 0.6070(12) 0.1813(4) 0.088(3) Uani 1 1 d . . .
H8 H 0.5778 0.5630 0.2297 0.106 Uiso 1 1 calc R . .
C9 C 0.5988(4) 0.7216(12) 0.1548(6) 0.096(3) Uani 1 1 d . . .
H9 H 0.6418 0.7551 0.1868 0.116 Uiso 1 1 calc R . .
C10 C 0.5750(4) 0.7813(10) 0.0853(5) 0.083(3) Uani 1 1 d . . .
H10 H 0.6025 0.8531 0.0688 0.099 Uiso 1 1 calc R . .
C11 C 0.3964(4) 0.8209(9) -0.1618(4) 0.0687(19) Uani 1 1 d . . .
H11 H 0.4249 0.8904 -0.1781 0.082 Uiso 1 1 calc R . .
C12 C 0.3340(5) 0.7816(9) -0.2092(4) 0.075(2) Uani 1 1 d . . .
H12 H 0.3191 0.8258 -0.2578 0.091 Uiso 1 1 calc R . .
C13 C 0.2911(4) 0.6757(9) -0.1868(4) 0.072(2) Uani 1 1 d . . .
H13 H 0.2477 0.6501 -0.2206 0.087 Uiso 1 1 calc R . .
C14 C 0.3112(3) 0.6090(8) -0.1166(4) 0.0589(17) Uani 1 1 d . . .
H14 H 0.2816 0.5375 -0.1031 0.071 Uiso 1 1 calc R . .
C15 C 0.3553(3) 0.4648(7) 0.0370(4) 0.0567(16) Uani 1 1 d . . .
H15A H 0.3270 0.4017 -0.0060 0.068 Uiso 1 1 calc R . .
H15B H 0.3839 0.3886 0.0739 0.068 Uiso 1 1 calc R . .
C16 C 0.2693(4) 0.4456(9) 0.1022(5) 0.080(2) Uani 1 1 d . . .
H16A H 0.2361 0.3882 0.0616 0.120 Uiso 1 1 calc R . .
H16B H 0.2455 0.5083 0.1298 0.120 Uiso 1 1 calc R . .
H16C H 0.2995 0.3679 0.1356 0.120 Uiso 1 1 calc R . .
Ag1 Ag 0.2500 0.7500 0.0000 0.0639(3) Uani 1 2 d S . .
Ag2 Ag 0.5000 0.82549(13) 0.2500 0.0906(4) Uani 1 2 d S . .
N1 N 0.3102(3) 0.5565(7) 0.0711(3) 0.0511(13) Uani 1 1 d . . .
N2 N 0.3851(3) 0.9829(8) 0.1355(3) 0.0639(15) Uani 1 1 d . . .
O1 O 0.3804(3) 0.8526(7) 0.1675(3) 0.0933(17) Uani 1 1 d . . .
O2 O 0.3371(3) 1.0358(8) 0.0838(3) 0.112(2) Uani 1 1 d . . .
O3 O 0.4382(3) 1.0581(10) 0.1599(4) 0.137(3) Uani 1 1 d . . .
H1N H 0.332(3) 0.609(7) 0.101(3) 0.036(19) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C6 1.411(8) . ?
C1 C2 1.436(9) . ?
C1 C7 1.430(9) . ?
C2 C3 1.372(9) . ?
C2 C10 1.437(9) . ?
C3 C4 1.376(9) . ?
C4 C11 1.418(9) . ?
C4 C5 1.430(9) . ?
C5 C6 1.413(8) . ?
C5 C14 1.432(8) . ?
C6 C15 1.503(8) . ?
C7 C8 1.379(10) . ?
C8 C9 1.419(13) . ?
C8 Ag2 2.699(7) . ?
C9 C10 1.322(12) . ?
C11 C12 1.336(10) . ?
C12 C13 1.386(11) . ?
C13 C14 1.355(9) . ?
C15 N1 1.481(8) . ?
C16 N1 1.471(8) . ?
Ag1 N1 2.169(5) 7_565 ?
Ag1 N1 2.169(5) . ?
Ag2 O1 2.442(5) 2_655 ?
Ag2 O1 2.442(5) . ?
Ag2 O3 2.577(7) 2_655 ?
Ag2 O3 2.577(7) . ?
Ag2 C8 2.699(7) 2_655 ?
N2 O3 1.201(7) . ?
N2 O2 1.211(7) . ?
N2 O1 1.237(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.9(6) . . ?
C6 C1 C7 122.7(6) . . ?
C2 C1 C7 118.3(6) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 C10 121.4(7) . . ?
C1 C2 C10 118.4(7) . . ?
C4 C3 C2 122.1(6) . . ?
C3 C4 C11 121.1(6) . . ?
C3 C4 C5 119.1(6) . . ?
C11 C4 C5 119.8(6) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 C14 123.5(6) . . ?
C4 C5 C14 116.3(6) . . ?
C1 C6 C5 119.5(5) . . ?
C1 C6 C15 120.6(6) . . ?
C5 C6 C15 119.9(5) . . ?
C8 C7 C1 120.2(8) . . ?
C7 C8 C9 120.4(8) . . ?
C7 C8 Ag2 88.9(4) . . ?
C9 C8 Ag2 97.1(5) . . ?
C10 C9 C8 120.9(8) . . ?
C9 C10 C2 121.7(9) . . ?
C12 C11 C4 120.8(7) . . ?
C11 C12 C13 120.8(7) . . ?
C14 C13 C12 121.1(7) . . ?
C13 C14 C5 121.3(6) . . ?
N1 C15 C6 110.8(5) . . ?
N1 Ag1 N1 180.000(1) 7_565 . ?
O1 Ag2 O1 169.6(3) 2_655 . ?
O1 Ag2 O3 48.88(18) 2_655 2_655 ?
O1 Ag2 O3 121.66(19) . 2_655 ?
O1 Ag2 O3 121.7(2) 2_655 . ?
O1 Ag2 O3 48.88(18) . . ?
O3 Ag2 O3 85.3(3) 2_655 . ?
O1 Ag2 C8 105.8(2) 2_655 2_655 ?
O1 Ag2 C8 81.2(2) . 2_655 ?
O3 Ag2 C8 112.1(3) 2_655 2_655 ?
O3 Ag2 C8 126.4(2) . 2_655 ?
O1 Ag2 C8 81.2(2) 2_655 . ?
O1 Ag2 C8 105.8(2) . . ?
O3 Ag2 C8 126.4(2) 2_655 . ?
O3 Ag2 C8 112.1(3) . . ?
C8 Ag2 C8 97.5(5) 2_655 . ?
C16 N1 C15 111.8(5) . . ?
C16 N1 Ag1 113.9(4) . . ?
C15 N1 Ag1 114.4(4) . . ?
O3 N2 O2 121.4(7) . . ?
O3 N2 O1 117.1(7) . . ?
O2 N2 O1 121.4(6) . . ?
N2 O1 Ag2 99.5(4) . . ?
N2 O3 Ag2 93.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.825
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.084
