# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1582915'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2017-12-08 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            'C6 H24 Ag2 I4 Mn N6'
_chemical_formula_weight         958.59

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'

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

_cell_length_a                   9.1366(3)
_cell_length_b                   9.1366(3)
_cell_length_c                   14.4247(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1042.81(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.9364
_cell_measurement_theta_max      27.5017

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.053
_exptl_crystal_F_000             866
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.374
_shelx_estimated_absorpt_T_min   0.285
_shelx_estimated_absorpt_T_max   0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14014
_diffrn_reflns_av_unetI/netI     0.0097
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.936
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             813
_reflns_number_gt                803
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.520
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0102P)²+1.9402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0140(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         813
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0388
_refine_ls_wR_factor_gt          0.0386
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.0000 1.0000 0.7500 0.0254(3) Uani 1 6 d S T P . .
Ag1 Ag 0.3333 0.6667 0.94912(5) 0.0500(2) Uani 1 3 d S T P . .
I1 I 0.59155(5) 0.59155(5) 1.0000 0.03665(16) Uani 1 2 d S T P . .
I2 I 0.3333 0.6667 0.7500 0.03142(19) Uani 1 6 d S T P . .
C1 C 0.8832(7) 0.6245(6) 0.7765(4) 0.0349(11) Uani 1 1 d . . . . .
H1A H 0.8382 0.5249 0.8156 0.042 Uiso 1 1 calc R U . . .
H1B H 0.9624 0.6202 0.7333 0.042 Uiso 1 1 calc R U . . .
N1 N 0.9715(5) 0.7770(5) 0.8341(3) 0.0318(9) Uani 1 1 d . . . . .
H1C H 1.0727 0.7937 0.8504 0.038 Uiso 1 1 calc R U . . .
H1D H 0.9124 0.7652 0.8854 0.038 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0216(4) 0.0216(4) 0.0330(7) 0.000 0.000 0.01078(19)
Ag1 0.0498(3) 0.0498(3) 0.0504(4) 0.000 0.000 0.02489(15)
I1 0.0417(2) 0.0417(2) 0.0349(2) 0.00206(12) -0.00206(12) 0.0270(2)
I2 0.0339(2) 0.0339(2) 0.0264(3) 0.000 0.000 0.01697(12)
C1 0.038(3) 0.026(2) 0.044(3) 0.0038(19) 0.002(2) 0.019(2)
N1 0.027(2) 0.0276(19) 0.038(2) 0.0033(16) -0.0033(16) 0.0108(18)

_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
Mn1 N1 2.272(4) . ?
Mn1 N1 2.272(4) 11_656 ?
Mn1 N1 2.272(4) 3_765 ?
Mn1 N1 2.272(4) 5_675 ?
Mn1 N1 2.272(4) 9_566 ?
Mn1 N1 2.272(4) 7_776 ?
Ag1 I1 2.8627(3) 3_665 ?
Ag1 I1 2.8627(3) 5_565 ?
Ag1 I1 2.8627(3) . ?
Ag1 I2 2.8723(8) . ?
I1 Ag1 2.8626(2) 8_667 ?
I2 Ag1 2.8722(8) 7_666 ?
C1 N1 1.469(6) . ?
C1 C1 1.505(10) 11_656 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N1 78.1(2) . 11_656 ?
N1 Mn1 N1 94.14(14) . 3_765 ?
N1 Mn1 N1 168.6(2) 11_656 3_765 ?
N1 Mn1 N1 94.14(14) . 5_675 ?
N1 Mn1 N1 94.7(2) 11_656 5_675 ?
N1 Mn1 N1 94.14(14) 3_765 5_675 ?
N1 Mn1 N1 168.6(2) . 9_566 ?
N1 Mn1 N1 94.14(14) 11_656 9_566 ?
N1 Mn1 N1 94.7(2) 3_765 9_566 ?
N1 Mn1 N1 78.1(2) 5_675 9_566 ?
N1 Mn1 N1 94.7(2) . 7_776 ?
N1 Mn1 N1 94.14(14) 11_656 7_776 ?
N1 Mn1 N1 78.1(2) 3_765 7_776 ?
N1 Mn1 N1 168.6(2) 5_675 7_776 ?
N1 Mn1 N1 94.14(14) 9_566 7_776 ?
I1 Ag1 I1 113.666(12) 3_665 5_565 ?
I1 Ag1 I1 113.666(12) 3_665 . ?
I1 Ag1 I1 113.666(12) 5_565 . ?
I1 Ag1 I2 104.855(15) 3_665 . ?
I1 Ag1 I2 104.855(15) 5_565 . ?
I1 Ag1 I2 104.855(15) . . ?
Ag1 I1 Ag1 146.020(17) 8_667 . ?
Ag1 I2 Ag1 180.0 7_666 . ?
N1 C1 C1 110.6(3) . 11_656 ?
N1 C1 H1A 109.5 . . ?
C1 C1 H1A 109.5 11_656 . ?
N1 C1 H1B 109.5 . . ?
C1 C1 H1B 109.5 11_656 . ?
H1A C1 H1B 108.1 . . ?
C1 N1 Mn1 108.1(3) . . ?
C1 N1 H1C 110.1 . . ?
Mn1 N1 H1C 110.1 . . ?
C1 N1 H1D 110.1 . . ?
Mn1 N1 H1D 110.1 . . ?
H1C N1 H1D 108.4 . . ?

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
C1 C1 N1 Mn1 -41.3(6) 11_656 . . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.073

_shelx_res_file                  
;

    11.res created by SHELXL-2014/7


TITL 11 in P6(3)                 New: P6322
CELL  0.71073    9.1366    9.1366   14.4247    90.000    90.000   120.000
ZERR  2           0.0003    0.0003    0.0011     0.000     0.000     0.000
LATT -1
SYMM           X - Y ,              X ,    0.50000 + Z
SYMM             - Y ,          X - Y ,              Z
SYMM             - X ,            - Y ,    0.50000 + Z
SYMM         - X + Y ,            - X ,              Z
SYMM               Y ,        - X + Y ,    0.50000 + Z
SYMM             - Y ,            - X ,    0.50000 - Z
SYMM           X - Y ,            - Y ,            - Z
SYMM               X ,          X - Y ,    0.50000 - Z
SYMM               Y ,              X ,            - Z
SYMM         - X + Y ,              Y ,    0.50000 - Z
SYMM             - X ,        - X + Y ,            - Z
SFAC C  H  Ag I  Mn N
UNIT 12  48  4  8  2  12
L.S. 50
ACTA
BOND $H
FMAP 2
PLAN 2
TWIN
size 0.2 0.1 0.1
Temp 22
CONF
WGHT    0.010200    1.940200
EXTI    0.014001
BASF   0.02523
FVAR       0.12626
MN1   5    1.000000    1.000000    0.750000    10.16667    0.02155    0.02155 =
         0.03295    0.00000    0.00000    0.01078
AG1   3    0.333333    0.666667    0.949121    10.33330    0.04979    0.04979 =
         0.05042    0.00000    0.00000    0.02489
I1    4    0.591552    0.591552    1.000000    10.50000    0.04165    0.04165 =
         0.03489    0.00206   -0.00206    0.02701
I2    4    0.333333    0.666667    0.750000    10.16667    0.03395    0.03395 =
         0.02637    0.00000    0.00000    0.01697
C1    1    0.883181    0.624490    0.776480    11.00000    0.03820    0.02642 =
         0.04359    0.00380    0.00217    0.01868
AFIX  23
H1A   2    0.838194    0.524935    0.815602    11.00000   -1.20000
H1B   2    0.962390    0.620222    0.733330    11.00000   -1.20000
AFIX   0
N1    6    0.971466    0.776966    0.834114    11.00000    0.02655    0.02764 =
         0.03752    0.00326   -0.00327    0.01079
AFIX  23
H1C   2    1.072667    0.793735    0.850423    11.00000   -1.20000
H1D   2    0.912402    0.765165    0.885408    11.00000   -1.20000
AFIX   0
HKLF 4 1 -1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

REM  11 in P6(3)                 New: P6322
REM R1 =  0.0181 for     803 Fo > 4sig(Fo)  and  0.0186 for all     813 data
REM     33 parameters refined using      0 restraints

END

WGHT      0.0102      1.9360

REM Highest difference peak  0.710,  deepest hole -0.724,  1-sigma level  0.073
Q1    1   0.3333  0.6667  0.9999  10.33333  0.05    0.71
Q2    1   0.3087  0.5915  0.9303  11.00000  0.05    0.42
;
_shelx_res_checksum              43225
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1582916'
_audit_update_record             
;
2017-12-07 deposited with the CCDC.
2017-12-08 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            'C6 H24 Ag2 I4 Mg N6'
_chemical_formula_weight         927.96

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'

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

_cell_length_a                   9.0744(8)
_cell_length_b                   9.0744(8)
_cell_length_c                   14.453(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1030.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.9505
_cell_measurement_theta_max      27.4889

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.990
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.918
_shelx_estimated_absorpt_T_min   0.300
_shelx_estimated_absorpt_T_max   0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13992
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.950
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             800
_reflns_number_gt                789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.518
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2.2328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0362(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         800
_refine_ls_number_parameters     33
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0174
_refine_ls_wR_factor_ref         0.0343
_refine_ls_wR_factor_gt          0.0342
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 0.0000 0.2500 0.0224(6) Uani 1 6 d S T P . .
Ag1 Ag 0.6667 0.3333 0.05078(5) 0.0490(2) Uani 1 3 d S T P . .
I1 I 0.40370(5) 0.40370(5) 0.0000 0.03535(16) Uani 1 2 d S T P . .
I2 I 0.6667 0.3333 0.2500 0.02883(19) Uani 1 6 d S T P . .
C1 C 0.1141(6) 0.3711(6) 0.2238(3) 0.0311(10) Uani 1 1 d . . . . .
H1A H 0.0359 0.3780 0.2669 0.037 Uiso 1 1 calc R U . . .
H1B H 0.1593 0.4698 0.1836 0.037 Uiso 1 1 calc R U . . .
N1 N 0.0224(6) 0.2148(5) 0.1679(3) 0.0298(8) Uani 1 1 d . . . . .
H1C H 0.0791 0.2252 0.1158 0.036 Uiso 1 1 calc R U . . .
H1D H -0.0805 0.1968 0.1532 0.036 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0188(8) 0.0188(8) 0.0297(14) 0.000 0.000 0.0094(4)
Ag1 0.0470(3) 0.0470(3) 0.0531(4) 0.000 0.000 0.02348(14)
I1 0.0391(2) 0.0391(2) 0.0352(2) 0.00209(12) -0.00209(12) 0.02502(19)
I2 0.0292(2) 0.0292(2) 0.0281(3) 0.000 0.000 0.01459(12)
C1 0.033(2) 0.021(2) 0.043(3) 0.0021(18) 0.001(2) 0.0168(19)
N1 0.025(2) 0.0256(19) 0.0380(19) 0.0022(15) -0.0039(17) 0.0115(18)

_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
Mg1 N1 2.202(4) 7 ?
Mg1 N1 2.202(4) 11 ?
Mg1 N1 2.202(4) 3 ?
Mg1 N1 2.202(4) 5 ?
Mg1 N1 2.202(4) 9 ?
Mg1 N1 2.202(4) . ?
Ag1 I1 2.8573(3) 3_655 ?
Ag1 I1 2.8573(3) 5_665 ?
Ag1 I1 2.8573(3) . ?
Ag1 I2 2.8795(9) . ?
I1 Ag1 2.8573(3) 8_565 ?
I2 Ag1 2.8795(9) 7_665 ?
C1 N1 1.475(6) . ?
C1 C1 1.502(9) 11 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N1 93.72(14) 7 11 ?
N1 Mg1 N1 79.9(2) 7 3 ?
N1 Mg1 N1 170.8(2) 11 3 ?
N1 Mg1 N1 170.8(2) 7 5 ?
N1 Mg1 N1 93.3(2) 11 5 ?
N1 Mg1 N1 93.72(14) 3 5 ?
N1 Mg1 N1 93.72(14) 7 9 ?
N1 Mg1 N1 93.72(14) 11 9 ?
N1 Mg1 N1 93.3(2) 3 9 ?
N1 Mg1 N1 79.9(2) 5 9 ?
N1 Mg1 N1 93.3(2) 7 . ?
N1 Mg1 N1 79.9(2) 11 . ?
N1 Mg1 N1 93.72(14) 3 . ?
N1 Mg1 N1 93.72(14) 5 . ?
N1 Mg1 N1 170.8(2) 9 . ?
I1 Ag1 I1 113.644(12) 3_655 5_665 ?
I1 Ag1 I1 113.643(12) 3_655 . ?
I1 Ag1 I1 113.644(12) 5_665 . ?
I1 Ag1 I2 104.883(15) 3_655 . ?
I1 Ag1 I2 104.883(15) 5_665 . ?
I1 Ag1 I2 104.883(15) . . ?
Ag1 I1 Ag1 144.383(17) 8_565 . ?
Ag1 I2 Ag1 180.0 . 7_665 ?
N1 C1 C1 110.4(3) . 11 ?
N1 C1 H1A 109.6 . . ?
C1 C1 H1A 109.6 11 . ?
N1 C1 H1B 109.6 . . ?
C1 C1 H1B 109.6 11 . ?
H1A C1 H1B 108.1 . . ?
C1 N1 Mg1 108.3(3) . . ?
C1 N1 H1C 110.0 . . ?
Mg1 N1 H1C 110.0 . . ?
C1 N1 H1D 110.0 . . ?
Mg1 N1 H1D 110.0 . . ?
H1C N1 H1D 108.4 . . ?

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
C1 C1 N1 Mg1 39.8(5) 11 . . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.065

_shelx_res_file                  
;

    1.res created by SHELXL-2014/7


TITL 11 in P6(3)                 New: P6322
CELL  0.71073    9.0744    9.0744   14.4534    90.000    90.000   120.000
ZERR  2          0.0008    0.0008    0.0024     0.000     0.000     0.000
LATT -1
SYMM           X - Y ,              X ,    0.50000 + Z
SYMM             - Y ,          X - Y ,              Z
SYMM             - X ,            - Y ,    0.50000 + Z
SYMM         - X + Y ,            - X ,              Z
SYMM               Y ,        - X + Y ,    0.50000 + Z
SYMM             - Y ,            - X ,    0.50000 - Z
SYMM           X - Y ,            - Y ,            - Z
SYMM               X ,          X - Y ,    0.50000 - Z
SYMM               Y ,              X ,            - Z
SYMM         - X + Y ,              Y ,    0.50000 - Z
SYMM             - X ,        - X + Y ,            - Z
SFAC C  H  Ag I  Mg N
UNIT 12 48 4 8 2 12
L.S. 50
ACTA
BOND $H
FMAP 2
PLAN 2
size 0.2 0.1 0.1
temp 0
TWIN
CONF
WGHT    0.000000    2.232800
EXTI    0.036206
BASF   0.03642
FVAR       0.14073
MG1   5    0.000000    0.000000    0.250000    10.16667    0.01879    0.01879 =
         0.02969    0.00000    0.00000    0.00940
AG1   3    0.666667    0.333333    0.050775    10.33330    0.04695    0.04695 =
         0.05314    0.00000    0.00000    0.02348
I1    4    0.403699    0.403699    0.000000    10.50000    0.03907    0.03907 =
         0.03524    0.00209   -0.00209    0.02502
I2    4    0.666667    0.333333    0.250000    10.16667    0.02917    0.02917 =
         0.02813    0.00000    0.00000    0.01459
C1    1    0.114057    0.371054    0.223772    11.00000    0.03314    0.02102 =
         0.04329    0.00208    0.00100    0.01677
AFIX  23
H1A   2    0.035865    0.377997    0.266912    11.00000   -1.20000
H1B   2    0.159349    0.469775    0.183569    11.00000   -1.20000
AFIX   0
N1    6    0.022412    0.214756    0.167935    11.00000    0.02460    0.02555 =
         0.03803    0.00222   -0.00387    0.01154
AFIX  23
H1C   2    0.079137    0.225203    0.115839    11.00000   -1.20000
H1D   2   -0.080528    0.196784    0.153215    11.00000   -1.20000
AFIX   0
HKLF 4 1 -1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000  1.0000

REM  11 in P6(3)                 New: P6322
REM R1 =  0.0174 for     789 Fo > 4sig(Fo)  and  0.0176 for all     800 data
REM     33 parameters refined using      0 restraints

END

WGHT      0.0000      2.2270

REM Highest difference peak  0.874,  deepest hole -0.624,  1-sigma level  0.065
Q1    1   0.6667  0.3333 -0.0001  10.33333  0.05    0.87
Q2    1   0.6878  0.4063  0.0682  11.00000  0.05    0.49
;
_shelx_res_checksum              95780
