# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2251761'
loop_
_audit_author_name
_audit_author_address
'xuewei pan'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H30 Ag4 I6 N4'
_chemical_formula_sum            'C14 H30 Ag4 I6 N4'
_chemical_formula_weight         1447.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   14.5961(3)
_cell_length_b                   14.5961(3)
_cell_length_c                   14.5961(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3109.64(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6081
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      26.340
_cell_measurement_theta_min      3.120
_shelx_estimated_absorpt_T_max   0.430
_shelx_estimated_absorpt_T_min   0.364
_exptl_absorpt_coefficient_mu    8.448
_exptl_absorpt_correction_T_max  0.1495
_exptl_absorpt_correction_T_min  0.0227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1764 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.1518.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         3.121
_diffrn_ambient_temperature      273.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                900
_reflns_number_total             1066
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0148P)²+7.9786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(10)
 0(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Ag2A-N1 \\sim Ag2-N1
 with sigma of 0.02
 I1-Ag2 \\sim I1A-Ag2A
 with sigma of 0.02
4. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=FVAR(1)
 Sof(Ag2A)=0.33333*(1-FVAR(3))
 Sof(Ag2)=0.33333*FVAR(3)
 Fixed Sof: Ag1(0.33333) H3A(0.33333) H3B(0.33333) H3C(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.42418(11) 0.4875(3) -0.06071(14) 0.1023(7) Uani 0.3333 1 d . . P . .
Ag2 Ag 0.3973(4) 0.6027(4) 0.1027(4) 0.078(6) Uani 0.41(7) 3 d DS T P . 1
I1 I 0.25790(17) 0.47197(5) 0.03234(5) 0.0496(4) Uani 0.646(6) 1 d D . P . 1
N1 N 0.3007(3) 0.6993(3) 0.1993(3) 0.0519(17) Uani 1 3 d DS T P . .
N2 N 0.1999(2) 0.8001(2) 0.3001(2) 0.0384(13) Uani 1 3 d S T P . .
C1 C 0.2818(4) 0.6535(4) 0.2865(4) 0.0570(13) Uani 1 1 d . . . . .
H1A H 0.339208 0.637096 0.315721 0.068 Uiso 1 1 calc R U . . .
H1B H 0.247868 0.597481 0.275113 0.068 Uiso 1 1 calc R U . . .
C2 C 0.2267(3) 0.7149(3) 0.3505(3) 0.0488(11) Uani 1 1 d . . . . .
H2A H 0.172292 0.682904 0.371344 0.059 Uiso 1 1 calc R U . . .
H2B H 0.263237 0.730702 0.403756 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1409(3) 0.8591(3) 0.3591(3) 0.062(2) Uani 1 3 d S T P . .
H3A H 0.084205 0.828102 0.371408 0.092 Uiso 0.3333 1 calc R U P . .
H3B H 0.128592 0.915795 0.328102 0.092 Uiso 0.3333 1 calc R U P . .
H3C H 0.171898 0.871408 0.415795 0.092 Uiso 0.3333 1 calc R U P . .
I1A I 0.3065(4) 0.47646(10) 0.02499(12) 0.0593(9) Uani 0.354(6) 1 d D . P . 2
Ag2A Ag 0.4193(9) 0.6194(9) 0.1137(7) 0.055(2) Uani 0.20(2) 1 d D . P . 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag1 1.4299(14) 22_565 ?
Ag1 Ag1 2.475(2) 10_655 ?
Ag1 Ag1 1.4299(14) 19_656 ?
Ag1 Ag1 2.475(2) 7_564 ?
Ag1 Ag1 2.859(3) 13_665 ?
Ag1 Ag2 2.944(9) . ?
Ag1 I1 2.753(3) 22_565 ?
Ag1 I1 2.790(3) . ?
Ag1 I1A 2.131(6) . ?
Ag1 I1A 2.091(6) 22_565 ?
Ag1 Ag2A 2.874(8) 13_665 ?
Ag1 Ag2A 2.839(8) 10_655 ?
Ag2 I1 2.972(3) 10_655 ?
Ag2 I1 2.972(3) . ?
Ag2 I1 2.972(3) 7_564 ?
Ag2 N1 2.442(13) . ?
N1 C1 1.465(6) 10_655 ?
N1 C1 1.465(6) 7_564 ?
N1 C1 1.465(6) . ?
N1 Ag2A 2.432(10) 7_564 ?
N1 Ag2A 2.432(10) . ?
N1 Ag2A 2.432(10) 10_655 ?
N2 C2 1.497(5) 7_564 ?
N2 C2 1.497(5) 10_655 ?
N2 C2 1.497(5) . ?
N2 C3 1.491(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.525(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
I1A Ag2A 2.957(18) . ?
I1A Ag2A 2.360(9) 7_564 ?
I1A Ag2A 2.418(10) 10_655 ?
Ag2A Ag2A 0.75(3) 10_655 ?
Ag2A Ag2A 0.75(3) 7_564 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag1 Ag1 Ag1 119.902(15) 22_565 19_656 ?
Ag1 Ag1 Ag1 30.012(2) 10_655 13_665 ?
Ag1 Ag1 Ag1 90.0 22_565 10_655 ?
Ag1 Ag1 Ag1 30.012(2) 7_564 13_665 ?
Ag1 Ag1 Ag1 90.0 19_656 7_564 ?
Ag1 Ag1 Ag1 59.987(2) 22_565 13_665 ?
Ag1 Ag1 Ag1 30.048(8) 19_656 10_655 ?
Ag1 Ag1 Ag1 30.048(8) 22_565 7_564 ?
Ag1 Ag1 Ag1 60.0 7_564 10_655 ?
Ag1 Ag1 Ag1 59.987(2) 19_656 13_665 ?
Ag1 Ag1 Ag2 61.85(12) 13_665 . ?
Ag1 Ag1 Ag2 65.14(9) 7_564 . ?
Ag1 Ag1 Ag2 77.56(13) 19_656 . ?
Ag1 Ag1 Ag2 65.14(9) 10_655 . ?
Ag1 Ag1 Ag2 77.57(13) 22_565 . ?
Ag1 Ag1 I1 76.50(15) 22_565 22_565 ?
Ag1 Ag1 I1 127.7(2) 19_656 22_565 ?
Ag1 Ag1 I1 92.16(16) 10_655 . ?
Ag1 Ag1 I1 127.75(4) 10_655 22_565 ?
Ag1 Ag1 I1 73.62(14) 19_656 . ?
Ag1 Ag1 I1 97.15(15) 7_564 22_565 ?
Ag1 Ag1 I1 134.3(2) 22_565 . ?
Ag1 Ag1 I1 127.16(5) 7_564 . ?
Ag1 Ag1 I1A 132.0(2) 22_565 . ?
Ag1 Ag1 I1A 68.71(16) 19_656 . ?
Ag1 Ag1 I1A 71.72(17) 22_565 22_565 ?
Ag1 Ag1 I1A 125.4(2) 19_656 22_565 ?
Ag1 Ag1 Ag2A 69.4(2) 10_655 13_665 ?
Ag1 Ag1 Ag2A 73.7(4) 7_564 13_665 ?
Ag1 Ag1 Ag2A 73.5(4) 10_655 10_655 ?
Ag1 Ag1 Ag2A 67.7(3) 13_665 13_665 ?
Ag1 Ag1 Ag2A 81.4(3) 22_565 13_665 ?
Ag1 Ag1 Ag2A 74.2(2) 19_656 13_665 ?
Ag1 Ag1 Ag2A 68.6(2) 7_564 10_655 ?
Ag1 Ag1 Ag2A 76.9(2) 22_565 10_655 ?
Ag1 Ag1 Ag2A 84.9(3) 19_656 10_655 ?
I1 Ag1 Ag1 114.42(10) 22_565 13_665 ?
I1 Ag1 Ag1 112.46(11) . 13_665 ?
I1 Ag1 Ag2 150.80(16) 22_565 . ?
I1 Ag1 Ag2 62.37(9) . . ?
I1 Ag1 I1 132.83(7) 22_565 . ?
I1 Ag1 Ag2A 60.3(2) . 10_655 ?
I1 Ag1 Ag2A 141.1(3) . 13_665 ?
I1 Ag1 Ag2A 145.5(3) 22_565 10_655 ?
I1 Ag1 Ag2A 58.82(19) 22_565 13_665 ?
I1A Ag1 Ag1 122.10(8) 22_565 10_655 ?
I1A Ag1 Ag1 85.72(18) . 10_655 ?
I1A Ag1 Ag1 105.65(13) . 13_665 ?
I1A Ag1 Ag1 90.89(18) 22_565 7_564 ?
I1A Ag1 Ag1 107.65(13) 22_565 13_665 ?
I1A Ag1 Ag1 121.43(9) . 7_564 ?
I1A Ag1 I1 6.78(7) 22_565 22_565 ?
I1A Ag1 I1 139.52(12) . 22_565 ?
I1A Ag1 I1A 146.26(18) 22_565 . ?
I1A Ag1 Ag2A 56.06(19) . 10_655 ?
I1A Ag1 Ag2A 54.03(19) 22_565 13_665 ?
I1A Ag1 Ag2A 144.4(3) 22_565 10_655 ?
I1A Ag1 Ag2A 139.3(3) . 13_665 ?
Ag2A Ag1 Ag1 68.9(3) 10_655 13_665 ?
Ag2A Ag1 Ag2A 136.6(6) 10_655 13_665 ?
Ag1 Ag2 Ag1 27.91(9) 7_564 22_565 ?
Ag1 Ag2 Ag1 57.7(2) 10_655 22_565 ?
Ag1 Ag2 Ag1 27.91(9) . 22_565 ?
Ag1 Ag2 Ag1 49.03(17) 13_665 22_565 ?
Ag1 Ag2 Ag1 49.72(17) 7_564 . ?
Ag1 Ag2 Ag1 27.91(9) 10_655 19_656 ?
Ag1 Ag2 Ag1 57.7(2) 7_564 19_656 ?
Ag1 Ag2 Ag1 49.72(17) 10_655 7_564 ?
Ag1 Ag2 Ag1 27.91(9) . 19_656 ?
Ag1 Ag2 Ag1 27.91(9) 10_655 13_665 ?
Ag1 Ag2 Ag1 49.72(17) 10_655 . ?
Ag1 Ag2 Ag1 49.03(17) 13_665 19_656 ?
Ag1 Ag2 Ag1 49.03(17) 19_656 22_565 ?
Ag1 Ag2 Ag1 57.7(2) . 13_665 ?
Ag1 Ag2 Ag1 27.91(9) 7_564 13_665 ?
Ag1 Ag2 I1 79.9(2) . 7_564 ?
Ag1 Ag2 I1 56.28(13) 10_655 10_655 ?
Ag1 Ag2 I1 56.28(13) . . ?
Ag1 Ag2 I1 105.8(3) . 10_655 ?
Ag1 Ag2 I1 105.8(3) 7_564 . ?
Ag1 Ag2 I1 56.28(13) 7_564 7_564 ?
Ag1 Ag2 I1 105.8(3) 10_655 7_564 ?
Ag1 Ag2 I1 79.9(2) 7_564 10_655 ?
Ag1 Ag2 I1 79.9(2) 10_655 . ?
I1 Ag2 Ag1 82.5(2) 7_564 13_665 ?
I1 Ag2 Ag1 55.07(12) . 19_656 ?
I1 Ag2 Ag1 104.1(3) . 13_665 ?
I1 Ag2 Ag1 55.07(12) 10_655 13_665 ?
I1 Ag2 Ag1 82.5(2) . 22_565 ?
I1 Ag2 Ag1 55.07(12) 7_564 22_565 ?
I1 Ag2 Ag1 82.5(2) 10_655 19_656 ?
I1 Ag2 Ag1 104.1(3) 10_655 22_565 ?
I1 Ag2 Ag1 104.1(3) 7_564 19_656 ?
I1 Ag2 I1 117.01(12) 10_655 7_564 ?
I1 Ag2 I1 117.01(12) 7_564 . ?
I1 Ag2 I1 117.01(12) 10_655 . ?
N1 Ag2 Ag1 151.37(10) . 22_565 ?
N1 Ag2 Ag1 150.96(10) . . ?
N1 Ag2 Ag1 150.96(10) . 7_564 ?
N1 Ag2 Ag1 150.96(10) . 10_655 ?
N1 Ag2 Ag1 151.37(10) . 13_665 ?
N1 Ag2 Ag1 151.37(10) . 19_656 ?
N1 Ag2 I1 100.1(2) . 10_655 ?
N1 Ag2 I1 100.1(2) . 7_564 ?
N1 Ag2 I1 100.1(2) . . ?
Ag1 I1 Ag1 29.89(5) 19_656 . ?
Ag1 I1 Ag2 62.7(2) 19_656 . ?
Ag1 I1 Ag2 61.3(2) . . ?
C1 N1 Ag2 110.3(3) 7_564 . ?
C1 N1 Ag2 110.3(3) . . ?
C1 N1 Ag2 110.3(3) 10_655 . ?
C1 N1 C1 108.6(3) 10_655 7_564 ?
C1 N1 C1 108.6(3) 7_564 . ?
C1 N1 C1 108.6(3) 10_655 . ?
C1 N1 Ag2A 100.9(5) . 7_564 ?
C1 N1 Ag2A 118.3(5) 10_655 7_564 ?
C1 N1 Ag2A 100.9(5) 10_655 . ?
C1 N1 Ag2A 111.2(4) 7_564 7_564 ?
C1 N1 Ag2A 118.3(5) . 10_655 ?
C1 N1 Ag2A 118.3(5) 7_564 . ?
C1 N1 Ag2A 111.2(4) 10_655 10_655 ?
C1 N1 Ag2A 111.2(4) . . ?
C1 N1 Ag2A 100.9(5) 7_564 10_655 ?
Ag2A N1 Ag2A 17.7(7) . 10_655 ?
Ag2A N1 Ag2A 17.7(7) . 7_564 ?
Ag2A N1 Ag2A 17.7(7) 10_655 7_564 ?
C2 N2 C2 108.6(3) . 10_655 ?
C2 N2 C2 108.6(3) 7_564 . ?
C2 N2 C2 108.6(3) 7_564 10_655 ?
C3 N2 C2 110.3(3) . . ?
C3 N2 C2 110.3(3) . 7_564 ?
C3 N2 C2 110.3(3) . 10_655 ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.3(4) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
N2 C2 C1 109.0(4) . . ?
N2 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Ag1 I1A Ag1 19.01(9) . 22_565 ?
Ag1 I1A Ag1 49.29(15) 19_656 22_565 ?
Ag1 I1A Ag1 21.76(10) 19_656 10_655 ?
Ag1 I1A Ag1 52.94(11) 10_655 22_565 ?
Ag1 I1A Ag1 51.74(15) . 10_655 ?
Ag1 I1A Ag1 39.57(12) 19_656 . ?
Ag1 I1A Ag2A 85.3(4) 19_656 10_655 ?
Ag1 I1A Ag2A 76.9(3) . 10_655 ?
Ag1 I1A Ag2A 80.2(3) 19_656 7_564 ?
Ag1 I1A Ag2A 77.3(2) 19_656 . ?
Ag1 I1A Ag2A 84.0(4) . 7_564 ?
Ag1 I1A Ag2A 75.8(2) . . ?
Ag2A I1A Ag1 60.1(2) 7_564 10_655 ?
Ag2A I1A Ag1 68.6(4) 10_655 10_655 ?
Ag2A I1A Ag1 59.06(19) . 10_655 ?
Ag2A I1A Ag2A 17.9(8) 7_564 10_655 ?
Ag2A I1A Ag2A 9.8(5) 7_564 . ?
Ag2A I1A Ag2A 11.1(5) 10_655 . ?
Ag1 Ag2A Ag1 49.16(13) 13_665 22_565 ?
Ag1 Ag2A Ag1 26.32(10) 22_565 . ?
Ag1 Ag2A Ag1 46.92(17) 10_655 . ?
Ag1 Ag2A Ag1 55.83(17) 7_564 19_656 ?
Ag1 Ag2A Ag1 47.48(16) 13_665 19_656 ?
Ag1 Ag2A Ag1 46.29(16) 22_565 19_656 ?
Ag1 Ag2A Ag1 49.96(13) 7_564 10_655 ?
Ag1 Ag2A Ag1 56.14(16) 10_655 22_565 ?
Ag1 Ag2A Ag1 28.00(8) 13_665 10_655 ?
Ag1 Ag2A Ag1 26.23(10) 10_655 19_656 ?
Ag1 Ag2A Ag1 27.71(8) 7_564 22_565 ?
Ag1 Ag2A Ag1 48.02(16) 7_564 . ?
Ag1 Ag2A Ag1 28.98(8) 7_564 13_665 ?
Ag1 Ag2A Ag1 25.75(10) . 19_656 ?
Ag1 Ag2A Ag1 55.93(17) 13_665 . ?
Ag1 Ag2A I1A 87.8(4) 7_564 . ?
Ag1 Ag2A I1A 86.6(4) 13_665 . ?
N1 Ag2A Ag1 163.4(5) . 7_564 ?
N1 Ag2A Ag1 146.0(5) . 22_565 ?
N1 Ag2A Ag1 146.5(5) . 10_655 ?
N1 Ag2A Ag1 135.6(6) . . ?
N1 Ag2A Ag1 164.7(4) . 13_665 ?
N1 Ag2A Ag1 136.4(7) . 19_656 ?
N1 Ag2A I1A 99.6(5) . . ?
I1A Ag2A Ag1 66.5(3) 7_564 . ?
I1A Ag2A Ag1 89.1(3) 7_564 19_656 ?
I1A Ag2A Ag1 40.3(2) . . ?
I1A Ag2A Ag1 91.5(3) 10_655 . ?
I1A Ag2A Ag1 75.7(3) 7_564 13_665 ?
I1A Ag2A Ag1 69.6(3) 10_655 19_656 ?
I1A Ag2A Ag1 39.3(2) . 19_656 ?
I1A Ag2A Ag1 63.6(3) . 10_655 ?
I1A Ag2A Ag1 73.8(3) 10_655 7_564 ?
I1A Ag2A Ag1 44.7(2) 10_655 10_655 ?
I1A Ag2A Ag1 45.8(2) 10_655 13_665 ?
I1A Ag2A Ag1 95.0(3) 7_564 10_655 ?
I1A Ag2A Ag1 47.0(2) 7_564 7_564 ?
I1A Ag2A N1 119.0(4) 10_655 . ?
I1A Ag2A N1 116.8(4) 7_564 . ?
I1A Ag2A I1A 117.0(5) 10_655 7_564 ?
I1A Ag2A I1A 99.4(5) 10_655 . ?
I1A Ag2A I1A 98.0(4) 7_564 . ?
Ag2A Ag2A Ag1 56.0(2) 7_564 19_656 ?
Ag2A Ag2A Ag1 69.6(6) 7_564 10_655 ?
Ag2A Ag2A Ag1 111.8(3) 7_564 7_564 ?
Ag2A Ag2A Ag1 97.6(6) 7_564 13_665 ?
Ag2A Ag2A Ag1 71.0(5) 10_655 19_656 ?
Ag2A Ag2A Ag1 97.2(6) 10_655 10_655 ?
Ag2A Ag2A Ag1 111.5(3) 10_655 13_665 ?
Ag2A Ag2A Ag1 55.6(2) 10_655 . ?
Ag2A Ag2A Ag1 69.3(5) 7_564 . ?
Ag2A Ag2A Ag1 96.1(6) 10_655 7_564 ?
Ag2A Ag2A N1 81.2(4) 10_655 . ?
Ag2A Ag2A N1 81.2(4) 7_564 . ?
Ag2A Ag2A I1A 38.6(8) 10_655 . ?
Ag2A Ag2A I1A 32.4(7) 7_564 . ?
Ag2A Ag2A I1A 76.7(11) 10_655 7_564 ?
Ag2A Ag2A I1A 130.3(10) 7_564 7_564 ?
Ag2A Ag2A I1A 85.4(12) 7_564 10_655 ?
Ag2A Ag2A I1A 137.8(10) 10_655 10_655 ?
Ag2A Ag2A Ag2A 59.997(5) 10_655 7_564 ?

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
Ag2 N1 C1 C2 176.4(3) . . . . ?
N1 C1 C2 N2 6.2(5) . . . . ?
C1 N1 C1 C2 -62.6(5) 7_564 . . . ?
C1 N1 C1 C2 55.3(5) 10_655 . . . ?
C2 N2 C2 C1 55.5(5) 7_564 . . . ?
C2 N2 C2 C1 -62.5(4) 10_655 . . . ?
C3 N2 C2 C1 176.5(3) . . . . ?
Ag2A N1 C1 C2 165.5(5) . . . . ?
Ag2A N1 C1 C2 -179.6(4) 7_564 . . . ?
Ag2A N1 C1 C2 -176.7(5) 10_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(10)
2 0(10)

####################################################################### 
# 
# 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_agbr
_database_code_depnum_ccdc_archive 'CCDC 2251765'
loop_
_audit_author_name
_audit_author_address
'xuewei pan'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'4(C7 H15 Ag2 Br3 N2), 2(C7 H15 Ag4 Br6 N2), C7 H14.637 N2, C7 H16 N2'
_chemical_formula_sum            'C56 H120.65 Ag16 Br24 N16'
_chemical_formula_weight         4662.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   20.6830(17)
_cell_length_b                   7.4510(6)
_cell_length_c                   34.055(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.169(3)
_cell_angle_gamma                90
_cell_volume                     5248.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.753
_cell_measurement_theta_min      2.660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.4339.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4321
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            49598
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                16452
_reflns_number_total             22445
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.056(10)
_refine_ls_extinction_coef       0.00055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         22445
_refine_ls_number_restraints     1147
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+10.2348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.944(10)
 0.056(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C48A)=Sof(H48C)=Sof(C50A)=Sof(H50C)=
 Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=
 Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=
 Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=FVAR(1)
 Sof(H15A)=Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=
 Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C43A)=
 Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(2)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=
 Sof(H46A)=Sof(H46B)=Sof(H15)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 N15(H15), N15(H15A)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C15(H15B,H15C), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B),
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
  C53(H53A,H53B), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C49A(H49C,
 H49D), C50A(H50C,H50D), C51A(H51C,H51D), C53A(H53C,H53D), C52A(H52C,H52D),
 C45A(H45C,H45D), C46A(H46C,H46D), C42A(H42C,H42D), C41A(H41C,H41D), C43A(H43C,
 H43D), C44A(H44C,H44D)
5.c Aromatic/amide H refined with riding coordinates:
 C48A(H48C)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C47(H47A,
 H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.60315(6) 0.44326(18) 0.97175(4) 0.0493(3) Uani 1 1 d . U . . .
Ag2 Ag 0.52800(7) 0.98724(19) 0.99341(5) 0.0583(4) Uani 1 1 d . U . . .
Ag3 Ag 0.10315(6) 0.55799(17) 0.52831(4) 0.0488(4) Uani 1 1 d . U . . .
Ag4 Ag 0.02802(7) 0.01386(19) 0.50658(5) 0.0579(4) Uani 1 1 d . U . . .
Ag5 Ag 0.39629(6) 0.48158(16) 0.48226(4) 0.0441(3) Uani 1 1 d . U . . .
Ag6 Ag 0.46304(7) 1.02297(18) 0.49822(4) 0.0532(4) Uani 1 1 d . U . . .
Ag7 Ag 0.80507(6) 0.96041(18) 0.29138(4) 0.0493(3) Uani 1 1 d . U . . .
Ag8 Ag 0.69507(8) 1.0480(2) 0.22429(5) 0.0609(4) Uani 1 1 d . U . . .
Ag9 Ag 0.67030(7) 0.6713(2) 0.26440(5) 0.0590(4) Uani 1 1 d . U . . .
Ag10 Ag 0.76779(7) 1.4071(2) 0.23700(5) 0.0556(4) Uani 1 1 d . U . . .
Ag11 Ag 0.30499(6) 0.04076(18) 0.20861(4) 0.0495(3) Uani 1 1 d . U . . .
Ag12 Ag 0.17033(8) 0.3299(2) 0.23564(5) 0.0599(4) Uani 1 1 d . U . . .
Ag13 Ag 0.19506(8) -0.0468(2) 0.27568(5) 0.0607(4) Uani 1 1 d . U . . .
Ag14 Ag 0.26775(7) -0.4059(2) 0.26298(5) 0.0568(4) Uani 1 1 d . U . . .
Ag15 Ag 0.89624(6) 0.51924(16) 0.01772(4) 0.0439(3) Uani 1 1 d . U . . .
Ag16 Ag 0.96303(7) -0.02203(19) 0.00178(4) 0.0538(4) Uani 1 1 d . U . . .
Br1 Br 0.61918(8) 0.7793(2) 0.95663(5) 0.0414(4) Uani 1 1 d . U . . .
Br2 Br 0.50095(8) 0.2623(2) 0.93894(5) 0.0455(4) Uani 1 1 d . U . . .
Br3 Br 0.59162(9) 0.2592(2) 1.03849(5) 0.0463(4) Uani 1 1 d . U . . .
Br4 Br 0.11912(8) 0.2214(2) 0.54337(5) 0.0418(4) Uani 1 1 d . U . . .
Br5 Br 0.09169(9) 0.7418(2) 0.46148(5) 0.0463(4) Uani 1 1 d . U . . .
Br6 Br 0.00104(8) 0.7389(2) 0.56113(5) 0.0454(4) Uani 1 1 d . U . . .
Br7 Br 0.40589(9) 0.2861(2) 0.54622(5) 0.0466(4) Uani 1 1 d . U . . .
Br8 Br 0.37248(8) 0.8100(2) 0.46309(6) 0.0462(4) Uani 1 1 d . U . . .
Br9 Br 0.49487(7) 1.2852(2) 0.44484(5) 0.0354(3) Uani 1 1 d . U . . .
Br10 Br 0.64808(9) 0.3188(2) 0.27404(5) 0.0473(4) Uani 1 1 d . U . . .
Br11 Br 0.58806(8) 0.8418(2) 0.21769(6) 0.0490(4) Uani 1 1 d . U . . .
Br12 Br 0.71014(9) 0.8205(3) 0.33130(6) 0.0526(4) Uani 1 1 d . U . . .
Br13 Br 0.85758(9) 1.2731(2) 0.28327(6) 0.0489(4) Uani 1 1 d . U . . .
Br14 Br 0.74239(10) 1.2626(2) 0.16676(5) 0.0529(5) Uani 1 1 d . U . . .
Br15 Br 0.79209(8) 1.7657(2) 0.22148(5) 0.0386(4) Uani 1 1 d . U . . .
Br16 Br 0.08800(8) 0.1592(2) 0.28238(6) 0.0489(4) Uani 1 1 d . U . . .
Br17 Br 0.24235(10) -0.2615(3) 0.33320(5) 0.0531(5) Uani 1 1 d . U . . .
Br18 Br 0.21009(9) 0.1802(3) 0.16866(6) 0.0528(5) Uani 1 1 d . U . . .
Br19 Br 0.35752(9) -0.2721(2) 0.21656(6) 0.0492(4) Uani 1 1 d . U . . .
Br20 Br 0.29198(7) -0.7649(2) 0.27853(5) 0.0382(4) Uani 1 1 d . U . . .
Br21 Br 0.14800(9) 0.6820(2) 0.22602(5) 0.0471(4) Uani 1 1 d . U . . .
Br22 Br 0.87237(8) 0.1908(2) 0.03687(6) 0.0464(4) Uani 1 1 d . U . . .
Br23 Br 0.99495(7) -0.2842(2) 0.05517(5) 0.0356(3) Uani 1 1 d . U . . .
Br24 Br 0.90590(9) 0.7150(2) -0.04627(5) 0.0457(4) Uani 1 1 d . U . . .
C1 C 0.7417(7) 0.182(2) 0.8773(5) 0.046(2) Uani 1 1 d . U . . .
H1A H 0.7323 0.0594 0.8674 0.055 Uiso 1 1 calc R U . . .
H1B H 0.7513 0.2598 0.8546 0.055 Uiso 1 1 calc R U . . .
C2 C 0.6824(8) 0.255(3) 0.8998(5) 0.049(2) Uani 1 1 d . U . . .
H2A H 0.6620 0.3523 0.8843 0.059 Uiso 1 1 calc R U . . .
H2B H 0.6502 0.1580 0.9032 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8550(7) 0.089(2) 0.8844(5) 0.040(3) Uani 1 1 d . U . . .
H3A H 0.8448 -0.0371 0.8788 0.060 Uiso 1 1 calc R U . . .
H3B H 0.8928 0.0948 0.9018 0.060 Uiso 1 1 calc R U . . .
H3C H 0.8644 0.1517 0.8598 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7539(8) 0.449(2) 0.9329(5) 0.046(2) Uani 1 1 d . U . . .
H4A H 0.7645 0.5059 0.9585 0.055 Uiso 1 1 calc R U . . .
H4B H 0.7395 0.5455 0.9148 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7798(7) 0.075(2) 0.9409(5) 0.042(2) Uani 1 1 d . U . . .
H5A H 0.8182 0.0622 0.9582 0.050 Uiso 1 1 calc R U . . .
H5B H 0.7643 -0.0463 0.9339 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7272(8) 0.176(2) 0.9626(5) 0.043(2) Uani 1 1 d . U . . .
H6A H 0.6917 0.0919 0.9691 0.052 Uiso 1 1 calc R U . . .
H6B H 0.7449 0.2242 0.9874 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3144(8) 0.636(2) 0.5844(5) 0.045(2) Uani 1 1 d . U . . .
H7A H 0.3298 0.5691 0.6077 0.054 Uiso 1 1 calc R U . . .
H7B H 0.3489 0.6354 0.5643 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2528(7) 0.550(2) 0.5680(5) 0.046(2) Uani 1 1 d . U . . .
H8A H 0.2630 0.4906 0.5427 0.055 Uiso 1 1 calc R U . . .
H8B H 0.2379 0.4561 0.5865 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2807(8) 0.925(2) 0.5599(5) 0.044(2) Uani 1 1 d . U . . .
H9A H 0.3192 0.9371 0.5430 0.053 Uiso 1 1 calc R U . . .
H9B H 0.2656 1.0463 0.5671 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2265(8) 0.824(2) 0.5373(5) 0.044(2) Uani 1 1 d . U . . .
H10A H 0.1912 0.9086 0.5306 0.053 Uiso 1 1 calc R U . . .
H10B H 0.2440 0.7748 0.5125 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2413(7) 0.819(3) 0.6225(5) 0.048(2) Uani 1 1 d . U . . .
H11A H 0.2331 0.9404 0.6333 0.057 Uiso 1 1 calc R U . . .
H11B H 0.2506 0.7373 0.6447 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1820(8) 0.754(3) 0.6004(5) 0.049(2) Uani 1 1 d . U . . .
H12A H 0.1595 0.6614 0.6161 0.059 Uiso 1 1 calc R U . . .
H12B H 0.1518 0.8553 0.5962 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3548(7) 0.910(2) 0.6153(5) 0.040(3) Uani 1 1 d . U . . .
H13A H 0.3635 0.8487 0.6402 0.061 Uiso 1 1 calc R U . . .
H13B H 0.3454 1.0371 0.6205 0.061 Uiso 1 1 calc R U . . .
H13C H 0.3927 0.9010 0.5983 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6535(7) 0.895(2) 0.1120(5) 0.045(3) Uani 1 1 d . U . . .
H14A H 0.6441 0.8281 0.1361 0.067 Uiso 1 1 calc R U . . .
H14B H 0.6147 0.8998 0.0955 0.067 Uiso 1 1 calc R U . . .
H14C H 0.6669 1.0174 0.1188 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2674(8) 0.216(2) 0.4722(5) 0.043(2) Uani 1 1 d . U . . .
H15B H 0.2472 0.2714 0.4956 0.051 Uiso 1 1 calc R U . . .
H15C H 0.3009 0.1303 0.4814 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2682(7) 0.178(3) 0.3887(5) 0.050(2) Uani 1 1 d . U . . .
H16A H 0.2643 0.2339 0.3624 0.060 Uiso 1 1 calc R U . . .
H16B H 0.2786 0.0493 0.3851 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3226(7) 0.271(2) 0.4123(5) 0.045(2) Uani 1 1 d . U . . .
H17A H 0.3559 0.1809 0.4195 0.053 Uiso 1 1 calc R U . . .
H17B H 0.3434 0.3632 0.3957 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1915(8) 0.389(2) 0.4156(5) 0.047(2) Uani 1 1 d . U . . .
H18A H 0.1515 0.4017 0.4311 0.056 Uiso 1 1 calc R U . . .
H18B H 0.1843 0.4463 0.3897 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4668(8) 1.156(2) 0.3330(5) 0.045(2) Uani 1 1 d . U . . .
H19A H 0.4258 1.1931 0.3210 0.067 Uiso 1 1 calc R U . . .
H19B H 0.5029 1.1998 0.3170 0.067 Uiso 1 1 calc R U . . .
H19C H 0.4701 1.2073 0.3595 0.067 Uiso 1 1 calc R U . . .
C20 C 0.1543(7) 0.103(2) 0.3881(5) 0.043(3) Uani 1 1 d . U . . .
H20A H 0.1460 0.1658 0.3634 0.065 Uiso 1 1 calc R U . . .
H20B H 0.1148 0.1018 0.4040 0.065 Uiso 1 1 calc R U . . .
H20C H 0.1676 -0.0209 0.3826 0.065 Uiso 1 1 calc R U . . .
C21 C 0.9475(7) 0.940(2) 0.3439(5) 0.041(2) Uani 1 1 d . U . . .
H21A H 0.9225 0.9858 0.3665 0.049 Uiso 1 1 calc R U . . .
H21B H 0.9608 1.0438 0.3278 0.049 Uiso 1 1 calc R U . . .
C22 C 1.0077(8) 0.846(2) 0.3592(5) 0.042(2) Uani 1 1 d . U . . .
H22A H 1.0080 0.8467 0.3883 0.050 Uiso 1 1 calc R U . . .
H22B H 1.0469 0.9089 0.3499 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8881(7) 0.669(2) 0.3446(5) 0.039(2) Uani 1 1 d . U . . .
H23A H 0.8601 0.5882 0.3290 0.047 Uiso 1 1 calc R U . . .
H23B H 0.8630 0.7107 0.3676 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9468(7) 0.565(2) 0.3588(5) 0.039(2) Uani 1 1 d . U . . .
H24A H 0.9476 0.5628 0.3879 0.047 Uiso 1 1 calc R U . . .
H24B H 0.9447 0.4403 0.3492 0.047 Uiso 1 1 calc R U . . .
C25 C 0.9430(7) 0.761(2) 0.2875(5) 0.042(2) Uani 1 1 d . U . . .
H25A H 0.9559 0.8650 0.2711 0.051 Uiso 1 1 calc R U . . .
H25B H 0.9154 0.6823 0.2711 0.051 Uiso 1 1 calc R U . . .
C26 C 1.0041(8) 0.657(2) 0.2996(5) 0.043(2) Uani 1 1 d . U . . .
H26A H 1.0023 0.5328 0.2892 0.052 Uiso 1 1 calc R U . . .
H26B H 1.0432 0.7164 0.2890 0.052 Uiso 1 1 calc R U . . .
C27 C 1.0647(7) 0.555(2) 0.3577(5) 0.044(3) Uani 1 1 d . U . . .
H27A H 1.1037 0.6161 0.3485 0.067 Uiso 1 1 calc R U . . .
H27B H 1.0639 0.4322 0.3472 0.067 Uiso 1 1 calc R U . . .
H27C H 1.0649 0.5500 0.3864 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5040(8) 0.341(2) 0.2002(5) 0.044(2) Uani 1 1 d . U . . .
H28A H 0.5038 0.4648 0.2109 0.052 Uiso 1 1 calc R U . . .
H28B H 0.5425 0.2782 0.2108 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4422(7) 0.242(2) 0.2129(5) 0.043(2) Uani 1 1 d . U . . .
H29A H 0.4541 0.1397 0.2300 0.051 Uiso 1 1 calc R U . . .
H29B H 0.4148 0.3245 0.2284 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4471(7) 0.435(2) 0.1416(5) 0.041(2) Uani 1 1 d . U . . .
H30A H 0.4481 0.4396 0.1126 0.049 Uiso 1 1 calc R U . . .
H30B H 0.4446 0.5597 0.1516 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3886(8) 0.331(2) 0.1549(5) 0.041(2) Uani 1 1 d . U . . .
H31A H 0.3596 0.4122 0.1696 0.049 Uiso 1 1 calc R U . . .
H31B H 0.3648 0.2873 0.1315 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5082(8) 0.155(2) 0.1414(5) 0.044(2) Uani 1 1 d . U . . .
H32A H 0.5473 0.0923 0.1511 0.053 Uiso 1 1 calc R U . . .
H32B H 0.5092 0.1555 0.1123 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4474(8) 0.060(2) 0.1559(5) 0.045(2) Uani 1 1 d . U . . .
H33A H 0.4223 0.0171 0.1330 0.054 Uiso 1 1 calc R U . . .
H33B H 0.4602 -0.0458 0.1716 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5648(8) 0.443(2) 0.1430(5) 0.045(3) Uani 1 1 d . U . . .
H34A H 0.5645 0.5655 0.1533 0.067 Uiso 1 1 calc R U . . .
H34B H 0.5647 0.4466 0.1142 0.067 Uiso 1 1 calc R U . . .
H34C H 0.6037 0.3804 0.1522 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8228(8) 0.731(2) 0.0873(5) 0.045(2) Uani 1 1 d . U . . .
H35A H 0.8543 0.8240 0.0794 0.054 Uiso 1 1 calc R U . . .
H35B H 0.8458 0.6409 0.1035 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7680(7) 0.818(3) 0.1117(5) 0.050(2) Uani 1 1 d . U . . .
H36A H 0.7643 0.7563 0.1374 0.060 Uiso 1 1 calc R U . . .
H36B H 0.7783 0.9458 0.1167 0.060 Uiso 1 1 calc R U . . .
C37 C 0.7467(8) 0.521(2) 0.0627(5) 0.047(2) Uani 1 1 d . U . . .
H37A H 0.7649 0.4261 0.0797 0.056 Uiso 1 1 calc R U . . .
H37B H 0.7305 0.4642 0.0384 0.056 Uiso 1 1 calc R U . . .
C38 C 0.6903(8) 0.610(2) 0.0839(6) 0.050(2) Uani 1 1 d . U . . .
H38A H 0.6504 0.5995 0.0680 0.060 Uiso 1 1 calc R U . . .
H38B H 0.6829 0.5508 0.1095 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7658(8) 0.786(2) 0.0279(5) 0.043(2) Uani 1 1 d . U . . .
H39A H 0.7994 0.8699 0.0183 0.051 Uiso 1 1 calc R U . . .
H39B H 0.7451 0.7291 0.0048 0.051 Uiso 1 1 calc R U . . .
C40 C 0.7165(8) 0.888(2) 0.0503(5) 0.048(2) Uani 1 1 d . U . . .
H40A H 0.6751 0.8881 0.0357 0.058 Uiso 1 1 calc R U . . .
H40B H 0.7307 1.0139 0.0536 0.058 Uiso 1 1 calc R U . . .
C41 C 0.9327(14) 0.313(4) 0.1299(8) 0.048(3) Uani 0.650(12) 1 d . U P A 1
H41A H 0.9497 0.3534 0.1042 0.057 Uiso 0.650(12) 1 calc R U P A 1
H41B H 0.8886 0.3634 0.1328 0.057 Uiso 0.650(12) 1 calc R U P A 1
C42 C 0.9286(13) 0.107(3) 0.1301(8) 0.045(3) Uani 0.650(12) 1 d . U P A 1
H42A H 0.8832 0.0678 0.1329 0.054 Uiso 0.650(12) 1 calc R U P A 1
H42B H 0.9460 0.0576 0.1053 0.054 Uiso 0.650(12) 1 calc R U P A 1
C43 C 1.0383(13) 0.307(4) 0.1544(9) 0.047(3) Uani 0.650(12) 1 d . U P A 1
H43A H 1.0690 0.3598 0.1736 0.057 Uiso 0.650(12) 1 calc R U P A 1
H43B H 1.0535 0.3367 0.1277 0.057 Uiso 0.650(12) 1 calc R U P A 1
C44 C 1.0361(13) 0.101(4) 0.1597(9) 0.046(3) Uani 0.650(12) 1 d . U P A 1
H44A H 1.0542 0.0411 0.1362 0.056 Uiso 0.650(12) 1 calc R U P A 1
H44B H 1.0624 0.0651 0.1828 0.056 Uiso 0.650(12) 1 calc R U P A 1
C45 C 0.9502(14) 0.333(4) 0.1985(8) 0.046(3) Uani 0.650(12) 1 d . U P A 1
H45A H 0.9074 0.3889 0.2029 0.056 Uiso 0.650(12) 1 calc R U P A 1
H45B H 0.9802 0.3798 0.2188 0.056 Uiso 0.650(12) 1 calc R U P A 1
C46 C 0.9444(13) 0.128(3) 0.2029(8) 0.045(3) Uani 0.650(12) 1 d . U P A 1
H46A H 0.9702 0.0855 0.2256 0.054 Uiso 0.650(12) 1 calc R U P A 1
H46B H 0.8987 0.0932 0.2071 0.054 Uiso 0.650(12) 1 calc R U P A 1
C47 C 0.9676(9) -0.154(2) 0.1661(5) 0.046(2) Uani 1 1 d . U . . .
H47A H 0.9338 -0.1941 0.1842 0.069 Uiso 1 1 calc R U . . .
H47B H 1.0096 -0.2000 0.1749 0.069 Uiso 1 1 calc R U . . .
H47C H 0.9583 -0.1994 0.1396 0.069 Uiso 1 1 calc R U . . .
C48 C 0.4334(14) 0.688(4) 0.3728(8) 0.047(3) Uani 0.637(11) 1 d . U P B 1
H48A H 0.4536 0.6550 0.3982 0.056 Uiso 0.637(11) 1 calc R U P B 1
H48B H 0.3895 0.6359 0.3719 0.056 Uiso 0.637(11) 1 calc R U P B 1
C49 C 0.4292(13) 0.895(3) 0.3695(8) 0.043(3) Uani 0.637(11) 1 d . U P B 1
H49A H 0.3836 0.9311 0.3656 0.052 Uiso 0.637(11) 1 calc R U P B 1
H49B H 0.4450 0.9504 0.3941 0.052 Uiso 0.637(11) 1 calc R U P B 1
C50 C 0.5412(13) 0.693(4) 0.3441(9) 0.045(3) Uani 0.637(11) 1 d . U P B 1
H50A H 0.5695 0.6485 0.3228 0.054 Uiso 0.637(11) 1 calc R U P B 1
H50B H 0.5597 0.6552 0.3696 0.054 Uiso 0.637(11) 1 calc R U P B 1
C51 C 0.5370(13) 0.897(4) 0.3423(9) 0.045(3) Uani 0.637(11) 1 d . U P B 1
H51A H 0.5531 0.9477 0.3674 0.054 Uiso 0.637(11) 1 calc R U P B 1
H51B H 0.5650 0.9414 0.3209 0.054 Uiso 0.637(11) 1 calc R U P B 1
C52 C 0.4508(14) 0.668(4) 0.3016(8) 0.045(3) Uani 0.637(11) 1 d . U P B 1
H52A H 0.4085 0.6104 0.2966 0.054 Uiso 0.637(11) 1 calc R U P B 1
H52B H 0.4814 0.6246 0.2814 0.054 Uiso 0.637(11) 1 calc R U P B 1
C53 C 0.4433(14) 0.877(3) 0.2976(8) 0.044(3) Uani 0.637(11) 1 d . U P B 1
H53A H 0.4681 0.9215 0.2747 0.053 Uiso 0.637(11) 1 calc R U P B 1
H53B H 0.3972 0.9094 0.2939 0.053 Uiso 0.637(11) 1 calc R U P B 1
N1 N 0.7017(6) 0.3242(18) 0.9384(4) 0.0414(16) Uani 1 1 d . U . . .
N2 N 0.7983(6) 0.1760(18) 0.9041(4) 0.0374(17) Uani 1 1 d . U . . .
N4 N 0.2979(6) 0.8253(18) 0.5955(4) 0.0399(18) Uani 1 1 d . U . . .
N5 N 0.2013(6) 0.6772(19) 0.5618(4) 0.0425(17) Uani 1 1 d . U . . .
N6 N 0.2973(6) 0.3546(18) 0.4480(4) 0.0405(17) Uani 1 1 d . U . . .
N7 N 0.2066(6) 0.1962(19) 0.4100(4) 0.0411(18) Uani 1 1 d . U . . .
N8 N 0.9057(6) 0.8255(18) 0.3204(4) 0.0398(16) Uani 1 1 d . U . . .
N9 N 1.0064(6) 0.6540(18) 0.3439(4) 0.0386(17) Uani 1 1 d . U . . .
N10 N 0.5072(6) 0.3469(18) 0.1567(4) 0.0399(17) Uani 1 1 d . U . . .
N11 N 0.4056(6) 0.1764(18) 0.1800(4) 0.0411(16) Uani 1 1 d . U . . .
N12 N 0.7966(6) 0.6453(18) 0.0529(4) 0.0419(16) Uani 1 1 d . U . . .
N13 N 0.7066(6) 0.8038(19) 0.0901(4) 0.0417(18) Uani 1 1 d . U . . .
N15 N 0.9733(7) 0.384(2) 0.1606(4) 0.0460(19) Uani 1 1 d . U . . .
H15 H 0.9753 0.5176 0.1586 0.055 Uiso 0.650(12) 1 calc R U P A 1
H15A H 0.9752 0.5179 0.1598 0.055 Uiso 0.350(12) 1 calc R U P A 2
N16 N 0.9693(7) 0.0447(19) 0.1653(4) 0.0436(18) Uani 1 1 d . U . . .
N17 N 0.4736(7) 0.6161(19) 0.3392(4) 0.0441(19) Uani 1 1 d . U . . .
N18 N 0.4694(7) 0.9586(18) 0.3354(4) 0.0420(18) Uani 1 1 d . U . . .
C0AA C 0.2165(8) 0.116(2) 0.4485(5) 0.046(2) Uani 1 1 d . U . . .
H0AA H 0.2301 -0.0104 0.4452 0.055 Uiso 1 1 calc R U . . .
H0AB H 0.1752 0.1169 0.4631 0.055 Uiso 1 1 calc R U . . .
C1AA C 0.2467(7) 0.481(2) 0.4365(5) 0.044(2) Uani 1 1 d . U . . .
H1AA H 0.2654 0.5739 0.4191 0.053 Uiso 1 1 calc R U . . .
H1AB H 0.2300 0.5424 0.4602 0.053 Uiso 1 1 calc R U . . .
C2AA C 0.8146(8) 0.362(2) 0.9164(5) 0.043(2) Uani 1 1 d . U . . .
H2AA H 0.8306 0.4313 0.8936 0.052 Uiso 1 1 calc R U . . .
H2AB H 0.8491 0.3596 0.9367 0.052 Uiso 1 1 calc R U . . .
C49A C 0.509(2) 0.889(6) 0.3703(14) 0.044(3) Uani 0.363(11) 1 d . U P B 2
H49C H 0.5525 0.9433 0.3700 0.052 Uiso 0.363(11) 1 calc R U P B 2
H49D H 0.4874 0.9237 0.3951 0.052 Uiso 0.363(11) 1 calc R U P B 2
C48A C 0.514(2) 0.689(6) 0.3676(15) 0.045(3) Uani 0.363(11) 1 d . U P B 2
H48C H 0.5416 0.6198 0.3837 0.054 Uiso 0.363(11) 1 calc R U P B 2
C50A C 0.497(2) 0.669(6) 0.3022(14) 0.045(3) Uani 0.363(11) 1 d . U P B 2
H50C H 0.4697 0.6149 0.2814 0.054 Uiso 0.363(11) 1 calc R U P B 2
H50D H 0.5416 0.6251 0.2989 0.054 Uiso 0.363(11) 1 calc R U P B 2
C51A C 0.496(2) 0.880(6) 0.2977(14) 0.044(3) Uani 0.363(11) 1 d . U P B 2
H51C H 0.5402 0.9252 0.2929 0.053 Uiso 0.363(11) 1 calc R U P B 2
H51D H 0.4682 0.9149 0.2752 0.053 Uiso 0.363(11) 1 calc R U P B 2
C53A C 0.404(2) 0.873(6) 0.3411(15) 0.043(3) Uani 0.363(11) 1 d . U P B 2
H53C H 0.3832 0.9265 0.3645 0.052 Uiso 0.363(11) 1 calc R U P B 2
H53D H 0.3764 0.9002 0.3181 0.052 Uiso 0.363(11) 1 calc R U P B 2
C52A C 0.409(2) 0.674(6) 0.3463(15) 0.044(3) Uani 0.363(11) 1 d . U P B 2
H52C H 0.3956 0.6408 0.3733 0.052 Uiso 0.363(11) 1 calc R U P B 2
H52D H 0.3788 0.6132 0.3277 0.052 Uiso 0.363(11) 1 calc R U P B 2
C45A C 0.995(3) 0.321(7) 0.1996(15) 0.046(3) Uani 0.350(12) 1 d . U P A 2
H45C H 0.9646 0.3621 0.2199 0.055 Uiso 0.350(12) 1 calc R U P A 2
H45D H 1.0381 0.3743 0.2056 0.055 Uiso 0.350(12) 1 calc R U P A 2
C46A C 1.001(2) 0.117(6) 0.2011(15) 0.045(3) Uani 0.350(12) 1 d . U P A 2
H46C H 1.0465 0.0804 0.2021 0.054 Uiso 0.350(12) 1 calc R U P A 2
H46D H 0.9786 0.0706 0.2248 0.054 Uiso 0.350(12) 1 calc R U P A 2
C42A C 0.903(2) 0.125(6) 0.1536(16) 0.045(3) Uani 0.350(12) 1 d . U P A 2
H42C H 0.8916 0.0898 0.1264 0.054 Uiso 0.350(12) 1 calc R U P A 2
H42D H 0.8687 0.0784 0.1713 0.054 Uiso 0.350(12) 1 calc R U P A 2
C41A C 0.906(2) 0.326(6) 0.1567(15) 0.045(3) Uani 0.350(12) 1 d . U P A 2
H41C H 0.8866 0.3811 0.1330 0.054 Uiso 0.350(12) 1 calc R U P A 2
H41D H 0.8811 0.3669 0.1798 0.054 Uiso 0.350(12) 1 calc R U P A 2
C43A C 1.013(3) 0.314(7) 0.1316(15) 0.048(3) Uani 0.350(12) 1 d . U P A 2
H43C H 1.0576 0.3612 0.1355 0.057 Uiso 0.350(12) 1 calc R U P A 2
H43D H 0.9978 0.3563 0.1056 0.057 Uiso 0.350(12) 1 calc R U P A 2
C44A C 1.016(2) 0.102(6) 0.1313(15) 0.045(3) Uani 0.350(12) 1 d . U P A 2
H44C H 1.0008 0.0534 0.1058 0.054 Uiso 0.350(12) 1 calc R U P A 2
H44D H 1.0604 0.0582 0.1364 0.054 Uiso 0.350(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.982(2) 2_647 ?
Ag1 Br1 2.578(2) . ?
Ag1 Br2 2.742(2) . ?
Ag1 Br3 2.666(2) . ?
Ag1 N1 2.498(14) . ?
Ag2 Ag1 2.982(2) 2_657 ?
Ag2 Br1 2.746(2) . ?
Ag2 Br2 2.913(2) 2_657 ?
Ag2 Br2 2.819(2) 1_565 ?
Ag2 Br3 2.860(2) 1_565 ?
Ag3 Ag4 2.9767(17) 2_556 ?
Ag3 Br4 2.581(2) . ?
Ag3 Br5 2.666(2) . ?
Ag3 Br6 2.746(2) . ?
Ag3 N5 2.489(12) . ?
Ag4 Ag3 2.9767(17) 2_546 ?
Ag4 Br4 2.738(2) . ?
Ag4 Br5 2.866(2) 1_545 ?
Ag4 Br6 2.822(2) 1_545 ?
Ag4 Br6 2.912(2) 2_546 ?
Ag5 Ag6 2.9983(18) 2_646 ?
Ag5 Br7 2.627(2) . ?
Ag5 Br8 2.580(2) . ?
Ag5 Br9 2.817(2) 1_545 ?
Ag5 N6 2.536(12) . ?
Ag6 Ag5 2.9985(18) 2_656 ?
Ag6 Br7 2.815(2) 1_565 ?
Ag6 Br8 2.7282(19) . ?
Ag6 Br9 2.750(2) . ?
Ag6 Br9 2.7652(19) 2_646 ?
Ag7 Ag8 3.285(2) . ?
Ag7 Br12 2.609(2) . ?
Ag7 Br13 2.586(2) . ?
Ag7 Br15 2.800(2) 1_545 ?
Ag7 N8 2.511(12) . ?
Ag8 Ag9 3.164(2) . ?
Ag8 Ag10 3.099(2) . ?
Ag8 Br10 2.810(2) 1_565 ?
Ag8 Br11 2.703(2) . ?
Ag8 Br14 2.714(3) . ?
Ag8 Br15 2.909(2) 1_545 ?
Ag9 Ag10 2.970(2) 1_545 ?
Ag9 Br10 2.687(2) . ?
Ag9 Br11 2.650(2) . ?
Ag9 Br12 2.663(2) . ?
Ag9 Br15 3.000(2) 1_545 ?
Ag10 Ag9 2.970(2) 1_565 ?
Ag10 Br10 2.859(3) 1_565 ?
Ag10 Br13 2.629(2) . ?
Ag10 Br14 2.674(2) . ?
Ag10 Br15 2.770(2) . ?
Ag11 Ag13 3.293(2) . ?
Ag11 Br18 2.601(2) . ?
Ag11 Br19 2.585(2) . ?
Ag11 Br20 2.801(2) 1_565 ?
Ag11 N11 2.513(14) . ?
Ag12 Ag13 3.161(2) . ?
Ag12 Ag14 2.965(2) 1_565 ?
Ag12 Br16 2.658(3) . ?
Ag12 Br18 2.671(3) . ?
Ag12 Br20 2.990(2) 1_565 ?
Ag12 Br21 2.684(2) . ?
Ag13 Ag14 3.100(2) . ?
Ag13 Br16 2.705(2) . ?
Ag13 Br17 2.710(2) . ?
Ag13 Br20 2.905(2) 1_565 ?
Ag13 Br21 2.808(2) 1_545 ?
Ag14 Ag12 2.965(2) 1_545 ?
Ag14 Br17 2.676(2) . ?
Ag14 Br19 2.638(3) . ?
Ag14 Br20 2.772(2) . ?
Ag14 Br21 2.851(2) 1_545 ?
Ag15 Ag16 3.0032(19) 2_755 ?
Ag15 Br22 2.581(2) . ?
Ag15 Br23 2.8149(18) 1_565 ?
Ag15 Br24 2.630(2) . ?
Ag15 N12 2.566(14) . ?
Ag16 Ag15 3.0032(19) 2_745 ?
Ag16 Br22 2.734(2) . ?
Ag16 Br23 2.748(2) . ?
Ag16 Br23 2.769(2) 2_755 ?
Ag16 Br24 2.811(2) 1_545 ?
Br2 Ag2 2.913(2) 2_647 ?
Br2 Ag2 2.819(2) 1_545 ?
Br3 Ag2 2.860(2) 1_545 ?
Br5 Ag4 2.866(2) 1_565 ?
Br6 Ag4 2.823(2) 1_565 ?
Br6 Ag4 2.912(2) 2_556 ?
Br7 Ag6 2.815(2) 1_545 ?
Br9 Ag5 2.817(2) 1_565 ?
Br9 Ag6 2.7651(19) 2_656 ?
Br10 Ag8 2.810(2) 1_545 ?
Br10 Ag10 2.859(3) 1_545 ?
Br15 Ag7 2.800(2) 1_565 ?
Br15 Ag8 2.909(2) 1_565 ?
Br15 Ag9 3.000(2) 1_565 ?
Br20 Ag11 2.801(2) 1_545 ?
Br20 Ag12 2.990(2) 1_545 ?
Br20 Ag13 2.905(2) 1_545 ?
Br21 Ag13 2.808(2) 1_565 ?
Br21 Ag14 2.851(2) 1_565 ?
Br23 Ag15 2.8149(18) 1_545 ?
Br23 Ag16 2.769(2) 2_745 ?
Br24 Ag16 2.811(2) 1_565 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.55(2) . ?
C1 N2 1.483(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N1 1.47(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N2 1.50(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N1 1.44(2) . ?
C4 C2AA 1.52(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.51(2) . ?
C5 N2 1.51(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N1 1.48(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.53(2) . ?
C7 N4 1.50(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N5 1.44(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.55(2) . ?
C9 N4 1.46(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N5 1.47(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.52(2) . ?
C11 N4 1.49(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 N5 1.49(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 N4 1.495(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 N13 1.49(2) . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 N6 1.46(2) . ?
C15 C0AA 1.52(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.54(2) . ?
C16 N7 1.47(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 N6 1.47(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 N7 1.48(2) . ?
C18 C1AA 1.51(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 N18 1.48(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 N7 1.485(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.52(2) . ?
C21 N8 1.452(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 N9 1.53(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.52(2) . ?
C23 N8 1.47(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 N9 1.49(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.54(2) . ?
C25 N8 1.44(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 N9 1.51(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 N9 1.491(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.54(2) . ?
C28 N10 1.49(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 N11 1.433(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.51(2) . ?
C30 N10 1.496(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N11 1.477(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.53(2) . ?
C32 N10 1.52(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N11 1.47(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 N10 1.47(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.55(2) . ?
C35 N12 1.44(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 N13 1.470(18) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.52(2) . ?
C37 N12 1.42(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 N13 1.50(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.48(2) . ?
C39 N12 1.49(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 N13 1.51(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.54(4) . ?
C41 N15 1.44(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 N16 1.54(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.55(4) . ?
C43 N15 1.48(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 N16 1.46(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.55(4) . ?
C45 N15 1.43(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 N16 1.51(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 N16 1.48(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.54(4) . ?
C48 N17 1.51(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 N18 1.51(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.52(4) . ?
C50 N17 1.52(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N18 1.49(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.57(4) . ?
C52 N17 1.42(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 N18 1.52(3) . ?
N2 C2AA 1.49(2) . ?
N6 C1AA 1.462(19) . ?
N7 C0AA 1.45(2) . ?
N15 H15 1.0000 . ?
N15 H15A 1.0000 . ?
N15 C45A 1.48(5) . ?
N15 C41A 1.46(5) . ?
N15 C43A 1.39(5) . ?
N16 C46A 1.48(5) . ?
N16 C42A 1.55(5) . ?
N16 C44A 1.57(5) . ?
N17 C48A 1.38(5) . ?
N17 C50A 1.41(5) . ?
N17 C52A 1.43(5) . ?
N18 C49A 1.53(4) . ?
N18 C51A 1.52(5) . ?
N18 C53A 1.51(5) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C48A 1.50(6) . ?
C48A H48C 0.9500 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.58(6) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C52A 1.50(6) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.52(7) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C41A 1.50(7) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.58(7) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?

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
Br1 Ag1 Ag2 95.19(6) . 2_647 ?
Br1 Ag1 Br2 119.71(7) . . ?
Br1 Ag1 Br3 133.00(8) . . ?
Br2 Ag1 Ag2 61.00(6) . 2_647 ?
Br3 Ag1 Ag2 68.51(6) . 2_647 ?
Br3 Ag1 Br2 91.36(7) . . ?
N1 Ag1 Ag2 164.6(3) . 2_647 ?
N1 Ag1 Br1 98.5(3) . . ?
N1 Ag1 Br2 105.6(3) . . ?
N1 Ag1 Br3 106.2(3) . . ?
Br1 Ag2 Ag1 138.26(7) . 2_657 ?
Br1 Ag2 Br2 104.20(7) . 1_565 ?
Br1 Ag2 Br2 100.32(7) . 2_657 ?
Br1 Ag2 Br3 109.21(7) . 1_565 ?
Br2 Ag2 Ag1 99.36(6) 1_565 2_657 ?
Br2 Ag2 Ag1 55.44(5) 2_657 2_657 ?
Br2 Ag2 Br2 153.88(6) 1_565 2_657 ?
Br2 Ag2 Br3 85.89(6) 1_565 1_565 ?
Br3 Ag2 Ag1 106.37(7) 1_565 2_657 ?
Br3 Ag2 Br2 94.50(7) 1_565 2_657 ?
Br4 Ag3 Ag4 95.05(6) . 2_556 ?
Br4 Ag3 Br5 132.83(8) . . ?
Br4 Ag3 Br6 119.62(8) . . ?
Br5 Ag3 Ag4 68.74(6) . 2_556 ?
Br5 Ag3 Br6 91.65(7) . . ?
Br6 Ag3 Ag4 61.02(5) . 2_556 ?
N5 Ag3 Ag4 164.4(3) . 2_556 ?
N5 Ag3 Br4 98.8(3) . . ?
N5 Ag3 Br5 106.1(3) . . ?
N5 Ag3 Br6 105.4(3) . . ?
Br4 Ag4 Ag3 138.19(7) . 2_546 ?
Br4 Ag4 Br5 109.15(7) . 1_545 ?
Br4 Ag4 Br6 100.21(7) . 2_546 ?
Br4 Ag4 Br6 104.25(7) . 1_545 ?
Br5 Ag4 Ag3 106.49(6) 1_545 2_546 ?
Br5 Ag4 Br6 94.41(7) 1_545 2_546 ?
Br6 Ag4 Ag3 99.27(6) 1_545 2_546 ?
Br6 Ag4 Ag3 55.57(5) 2_546 2_546 ?
Br6 Ag4 Br5 86.06(6) 1_545 1_545 ?
Br6 Ag4 Br6 153.93(6) 1_545 2_546 ?
Br7 Ag5 Ag6 78.60(6) . 2_646 ?
Br7 Ag5 Br9 91.95(6) . 1_545 ?
Br8 Ag5 Ag6 98.21(6) . 2_646 ?
Br8 Ag5 Br7 138.55(8) . . ?
Br8 Ag5 Br9 121.07(8) . 1_545 ?
Br9 Ag5 Ag6 56.67(5) 1_545 2_646 ?
N6 Ag5 Ag6 157.2(3) . 2_646 ?
N6 Ag5 Br7 103.5(3) . . ?
N6 Ag5 Br8 94.8(3) . . ?
N6 Ag5 Br9 100.5(3) . 1_545 ?
Br7 Ag6 Ag5 110.59(6) 1_565 2_656 ?
Br8 Ag6 Ag5 134.57(7) . 2_656 ?
Br8 Ag6 Br7 111.76(7) . 1_565 ?
Br8 Ag6 Br9 106.78(7) . . ?
Br8 Ag6 Br9 98.58(6) . 2_646 ?
Br9 Ag6 Ag5 58.36(5) 2_646 2_656 ?
Br9 Ag6 Ag5 89.17(6) . 2_656 ?
Br9 Ag6 Br7 89.46(6) . 1_565 ?
Br9 Ag6 Br7 99.84(7) 2_646 1_565 ?
Br9 Ag6 Br9 147.48(6) . 2_646 ?
Br12 Ag7 Ag8 85.48(6) . . ?
Br12 Ag7 Br15 99.53(7) . 1_545 ?
Br13 Ag7 Ag8 92.12(6) . . ?
Br13 Ag7 Br12 137.11(9) . . ?
Br13 Ag7 Br15 114.55(8) . 1_545 ?
Br15 Ag7 Ag8 56.44(5) 1_545 . ?
N8 Ag7 Ag8 157.6(3) . . ?
N8 Ag7 Br12 105.0(3) . . ?
N8 Ag7 Br13 93.1(3) . . ?
N8 Ag7 Br15 101.8(3) . 1_545 ?
Ag9 Ag8 Ag7 68.66(5) . . ?
Ag10 Ag8 Ag7 74.90(5) . . ?
Ag10 Ag8 Ag9 141.69(7) . . ?
Br10 Ag8 Ag7 87.90(6) 1_565 . ?
Br10 Ag8 Ag9 108.65(7) 1_565 . ?
Br10 Ag8 Ag10 57.62(6) 1_565 . ?
Br10 Ag8 Br15 141.16(7) 1_565 1_545 ?
Br11 Ag8 Ag7 120.67(7) . . ?
Br11 Ag8 Ag9 52.99(5) . . ?
Br11 Ag8 Ag10 154.05(8) . . ?
Br11 Ag8 Br10 99.99(8) . 1_565 ?
Br11 Ag8 Br14 124.88(8) . . ?
Br11 Ag8 Br15 98.68(7) . 1_545 ?
Br14 Ag8 Ag7 111.64(7) . . ?
Br14 Ag8 Ag9 153.34(8) . . ?
Br14 Ag8 Ag10 54.28(5) . . ?
Br14 Ag8 Br10 97.95(7) . 1_565 ?
Br14 Ag8 Br15 98.75(8) . 1_545 ?
Br15 Ag8 Ag7 53.33(5) 1_545 . ?
Br15 Ag8 Ag9 59.02(5) 1_545 . ?
Br15 Ag8 Ag10 107.12(6) 1_545 . ?
Ag10 Ag9 Ag8 109.96(7) 1_545 . ?
Ag10 Ag9 Br15 55.29(5) 1_545 1_545 ?
Br10 Ag9 Ag8 161.43(8) . . ?
Br10 Ag9 Ag10 60.46(6) . 1_545 ?
Br10 Ag9 Br15 115.66(8) . 1_545 ?
Br11 Ag9 Ag8 54.55(6) . . ?
Br11 Ag9 Ag10 124.36(8) . 1_545 ?
Br11 Ag9 Br10 115.61(8) . . ?
Br11 Ag9 Br12 120.65(9) . . ?
Br11 Ag9 Br15 97.68(7) . 1_545 ?
Br12 Ag9 Ag8 87.07(7) . . ?
Br12 Ag9 Ag10 109.68(7) . 1_545 ?
Br12 Ag9 Br10 110.86(8) . . ?
Br12 Ag9 Br15 93.49(7) . 1_545 ?
Br15 Ag9 Ag8 56.24(5) 1_545 . ?
Ag9 Ag10 Ag8 106.65(6) 1_565 . ?
Br10 Ag10 Ag8 56.11(6) 1_565 . ?
Br10 Ag10 Ag9 54.86(6) 1_565 1_565 ?
Br13 Ag10 Ag8 95.60(7) . . ?
Br13 Ag10 Ag9 122.85(8) . 1_565 ?
Br13 Ag10 Br10 105.03(8) . 1_565 ?
Br13 Ag10 Br14 121.33(8) . . ?
Br13 Ag10 Br15 110.64(7) . . ?
Br14 Ag10 Ag8 55.49(6) . . ?
Br14 Ag10 Ag9 114.59(7) . 1_565 ?
Br14 Ag10 Br10 97.70(7) . 1_565 ?
Br14 Ag10 Br15 104.65(7) . . ?
Br15 Ag10 Ag8 153.43(7) . . ?
Br15 Ag10 Ag9 62.90(6) . 1_565 ?
Br15 Ag10 Br10 117.65(7) . 1_565 ?
Br18 Ag11 Ag13 85.43(7) . . ?
Br18 Ag11 Br20 99.43(7) . 1_565 ?
Br19 Ag11 Ag13 92.27(6) . . ?
Br19 Ag11 Br18 136.96(8) . . ?
Br19 Ag11 Br20 114.75(7) . 1_565 ?
Br20 Ag11 Ag13 56.25(5) 1_565 . ?
N11 Ag11 Ag13 157.4(3) . . ?
N11 Ag11 Br18 105.2(3) . . ?
N11 Ag11 Br19 93.1(3) . . ?
N11 Ag11 Br20 101.7(3) . 1_565 ?
Ag14 Ag12 Ag13 110.19(6) 1_565 . ?
Ag14 Ag12 Br20 55.48(5) 1_565 1_565 ?
Br16 Ag12 Ag13 54.56(6) . . ?
Br16 Ag12 Ag14 124.44(8) . 1_565 ?
Br16 Ag12 Br18 120.72(9) . . ?
Br16 Ag12 Br20 97.71(7) . 1_565 ?
Br16 Ag12 Br21 115.49(9) . . ?
Br18 Ag12 Ag13 87.00(7) . . ?
Br18 Ag12 Ag14 109.56(8) . 1_565 ?
Br18 Ag12 Br20 93.32(7) . 1_565 ?
Br18 Ag12 Br21 110.93(8) . . ?
Br20 Ag12 Ag13 56.28(5) 1_565 . ?
Br21 Ag12 Ag13 161.47(8) . . ?
Br21 Ag12 Ag14 60.39(6) . 1_565 ?
Br21 Ag12 Br20 115.77(7) . 1_565 ?
Ag12 Ag13 Ag11 68.67(5) . . ?
Ag14 Ag13 Ag11 74.82(5) . . ?
Ag14 Ag13 Ag12 141.64(8) . . ?
Br16 Ag13 Ag11 120.89(7) . . ?
Br16 Ag13 Ag12 53.21(6) . . ?
Br16 Ag13 Ag14 154.04(8) . . ?
Br16 Ag13 Br17 124.60(9) . . ?
Br16 Ag13 Br20 98.74(7) . 1_565 ?
Br16 Ag13 Br21 100.19(7) . 1_545 ?
Br17 Ag13 Ag11 111.71(7) . . ?
Br17 Ag13 Ag12 153.33(7) . . ?
Br17 Ag13 Ag14 54.34(6) . . ?
Br17 Ag13 Br20 98.93(7) . 1_565 ?
Br17 Ag13 Br21 97.71(7) . 1_545 ?
Br20 Ag13 Ag11 53.29(5) 1_565 . ?
Br20 Ag13 Ag12 58.88(5) 1_565 . ?
Br20 Ag13 Ag14 107.09(7) 1_565 . ?
Br21 Ag13 Ag11 87.92(7) 1_545 . ?
Br21 Ag13 Ag12 108.91(7) 1_545 . ?
Br21 Ag13 Ag14 57.46(5) 1_545 . ?
Br21 Ag13 Br20 141.14(9) 1_545 1_565 ?
Ag12 Ag14 Ag13 106.71(6) 1_545 . ?
Br17 Ag14 Ag12 114.36(8) . 1_545 ?
Br17 Ag14 Ag13 55.37(6) . . ?
Br17 Ag14 Br20 104.66(8) . . ?
Br17 Ag14 Br21 97.45(7) . 1_545 ?
Br19 Ag14 Ag12 122.80(8) . 1_545 ?
Br19 Ag14 Ag13 95.72(7) . . ?
Br19 Ag14 Br17 121.60(8) . . ?
Br19 Ag14 Br20 110.62(8) . . ?
Br19 Ag14 Br21 105.10(8) . 1_545 ?
Br20 Ag14 Ag12 62.72(5) . 1_545 ?
Br20 Ag14 Ag13 153.34(8) . . ?
Br20 Ag14 Br21 117.53(7) . 1_545 ?
Br21 Ag14 Ag12 54.91(5) 1_545 1_545 ?
Br21 Ag14 Ag13 56.11(5) 1_545 . ?
Br22 Ag15 Ag16 98.34(6) . 2_755 ?
Br22 Ag15 Br23 121.19(7) . 1_565 ?
Br22 Ag15 Br24 138.61(8) . . ?
Br23 Ag15 Ag16 56.72(5) 1_565 2_755 ?
Br24 Ag15 Ag16 78.32(6) . 2_755 ?
Br24 Ag15 Br23 91.73(6) . 1_565 ?
N12 Ag15 Ag16 157.1(3) . 2_755 ?
N12 Ag15 Br22 94.3(3) . . ?
N12 Ag15 Br23 100.4(3) . 1_565 ?
N12 Ag15 Br24 104.3(3) . . ?
Br22 Ag16 Ag15 134.74(7) . 2_745 ?
Br22 Ag16 Br23 98.75(7) . 2_755 ?
Br22 Ag16 Br23 106.67(7) . . ?
Br22 Ag16 Br24 111.78(7) . 1_545 ?
Br23 Ag16 Ag15 58.21(5) 2_755 2_745 ?
Br23 Ag16 Ag15 89.32(6) . 2_745 ?
Br23 Ag16 Br23 147.47(6) . 2_755 ?
Br23 Ag16 Br24 89.39(6) . 1_545 ?
Br23 Ag16 Br24 99.83(7) 2_755 1_545 ?
Br24 Ag16 Ag15 110.41(7) 1_545 2_745 ?
Ag1 Br1 Ag2 111.59(8) . . ?
Ag1 Br2 Ag2 63.56(5) . 2_647 ?
Ag1 Br2 Ag2 86.45(6) . 1_545 ?
Ag2 Br2 Ag2 86.49(5) 1_545 2_647 ?
Ag1 Br3 Ag2 87.08(6) . 1_545 ?
Ag3 Br4 Ag4 111.74(6) . . ?
Ag3 Br5 Ag4 86.89(7) . 1_565 ?
Ag3 Br6 Ag4 86.25(7) . 1_565 ?
Ag3 Br6 Ag4 63.41(5) . 2_556 ?
Ag4 Br6 Ag4 86.42(5) 1_565 2_556 ?
Ag5 Br7 Ag6 86.31(7) . 1_545 ?
Ag5 Br8 Ag6 108.08(6) . . ?
Ag6 Br9 Ag5 64.97(5) 2_656 1_565 ?
Ag6 Br9 Ag5 83.97(6) . 1_565 ?
Ag6 Br9 Ag6 93.85(5) . 2_656 ?
Ag8 Br10 Ag10 66.28(6) 1_545 1_545 ?
Ag9 Br10 Ag8 124.66(9) . 1_545 ?
Ag9 Br10 Ag10 64.68(6) . 1_545 ?
Ag9 Br11 Ag8 72.46(6) . . ?
Ag7 Br12 Ag9 87.28(8) . . ?
Ag7 Br13 Ag10 96.31(7) . . ?
Ag10 Br14 Ag8 70.23(7) . . ?
Ag7 Br15 Ag8 70.23(6) 1_565 1_565 ?
Ag7 Br15 Ag9 77.63(6) 1_565 1_565 ?
Ag8 Br15 Ag9 64.74(6) 1_565 1_565 ?
Ag10 Br15 Ag7 110.76(7) . 1_565 ?
Ag10 Br15 Ag8 124.45(7) . 1_565 ?
Ag10 Br15 Ag9 61.82(6) . 1_565 ?
Ag12 Br16 Ag13 72.23(7) . . ?
Ag14 Br17 Ag13 70.29(7) . . ?
Ag11 Br18 Ag12 87.35(7) . . ?
Ag11 Br19 Ag14 96.16(8) . . ?
Ag11 Br20 Ag12 77.86(6) 1_545 1_545 ?
Ag11 Br20 Ag13 70.47(6) 1_545 1_545 ?
Ag13 Br20 Ag12 64.84(5) 1_545 1_545 ?
Ag14 Br20 Ag11 110.76(7) . 1_545 ?
Ag14 Br20 Ag12 61.80(5) . 1_545 ?
Ag14 Br20 Ag13 124.54(7) . 1_545 ?
Ag12 Br21 Ag13 124.81(7) . 1_565 ?
Ag12 Br21 Ag14 64.69(6) . 1_565 ?
Ag13 Br21 Ag14 66.44(6) 1_565 1_565 ?
Ag15 Br22 Ag16 107.92(8) . . ?
Ag16 Br23 Ag15 84.12(5) . 1_545 ?
Ag16 Br23 Ag15 65.07(5) 2_745 1_545 ?
Ag16 Br23 Ag16 93.83(5) . 2_745 ?
Ag15 Br24 Ag16 86.40(6) . 1_565 ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N2 C1 H1A 109.8 . . ?
N2 C1 H1B 109.8 . . ?
N2 C1 C2 109.3(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
N1 C2 C1 110.8(12) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H4A C4 H4B 107.8 . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
N1 C4 C2AA 113.0(14) . . ?
C2AA C4 H4A 109.0 . . ?
C2AA C4 H4B 109.0 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
N2 C5 H5A 109.7 . . ?
N2 C5 H5B 109.7 . . ?
N2 C5 C6 110.0(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
N1 C6 C5 110.9(14) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
N4 C7 H7A 110.2 . . ?
N4 C7 H7B 110.2 . . ?
N4 C7 C8 107.4(13) . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N5 C8 C7 113.0(14) . . ?
N5 C8 H8A 109.0 . . ?
N5 C8 H8B 109.0 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
N4 C9 H9A 109.7 . . ?
N4 C9 H9B 109.7 . . ?
N4 C9 C10 110.0(14) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N5 C10 C9 109.4(13) . . ?
N5 C10 H10A 109.8 . . ?
N5 C10 H10B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N4 C11 H11A 109.7 . . ?
N4 C11 H11B 109.7 . . ?
N4 C11 C12 109.8(14) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N5 C12 C11 110.0(14) . . ?
N5 C12 H12A 109.7 . . ?
N5 C12 H12B 109.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N13 C14 H14A 109.5 . . ?
N13 C14 H14B 109.5 . . ?
N13 C14 H14C 109.5 . . ?
H15B C15 H15C 108.2 . . ?
N6 C15 H15B 109.7 . . ?
N6 C15 H15C 109.7 . . ?
N6 C15 C0AA 109.8(13) . . ?
C0AA C15 H15B 109.7 . . ?
C0AA C15 H15C 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
N7 C16 H16A 109.8 . . ?
N7 C16 H16B 109.8 . . ?
N7 C16 C17 109.4(14) . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N6 C17 C16 111.2(14) . . ?
N6 C17 H17A 109.4 . . ?
N6 C17 H17B 109.4 . . ?
H18A C18 H18B 108.2 . . ?
N7 C18 H18A 109.7 . . ?
N7 C18 H18B 109.7 . . ?
N7 C18 C1AA 110.0(13) . . ?
C1AA C18 H18A 109.7 . . ?
C1AA C18 H18B 109.7 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N18 C19 H19A 109.5 . . ?
N18 C19 H19B 109.5 . . ?
N18 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C20 H20A 109.5 . . ?
N7 C20 H20B 109.5 . . ?
N7 C20 H20C 109.5 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
N8 C21 H21A 108.7 . . ?
N8 C21 H21B 108.7 . . ?
N8 C21 C22 114.1(14) . . ?
C21 C22 H22A 110.2 . . ?
C21 C22 H22B 110.2 . . ?
C21 C22 N9 107.4(12) . . ?
H22A C22 H22B 108.5 . . ?
N9 C22 H22A 110.2 . . ?
N9 C22 H22B 110.2 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N8 C23 H23A 109.1 . . ?
N8 C23 H23B 109.1 . . ?
N8 C23 C24 112.5(13) . . ?
C23 C24 H24A 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N9 C24 C23 109.1(13) . . ?
N9 C24 H24A 109.9 . . ?
N9 C24 H24B 109.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
N8 C25 H25A 108.8 . . ?
N8 C25 H25B 108.8 . . ?
N8 C25 C26 113.6(13) . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
N9 C26 C25 107.3(13) . . ?
N9 C26 H26A 110.3 . . ?
N9 C26 H26B 110.3 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C27 H27A 109.5 . . ?
N9 C27 H27B 109.5 . . ?
N9 C27 H27C 109.5 . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
N10 C28 H28A 109.8 . . ?
N10 C28 H28B 109.8 . . ?
N10 C28 C29 109.3(12) . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
N11 C29 C28 112.5(14) . . ?
N11 C29 H29A 109.1 . . ?
N11 C29 H29B 109.1 . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
N10 C30 H30A 109.7 . . ?
N10 C30 H30B 109.7 . . ?
N10 C30 C31 109.7(13) . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N11 C31 C30 112.7(12) . . ?
N11 C31 H31A 109.1 . . ?
N11 C31 H31B 109.1 . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
N10 C32 H32A 110.1 . . ?
N10 C32 H32B 110.1 . . ?
N10 C32 C33 108.2(14) . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
N11 C33 C32 113.1(14) . . ?
N11 C33 H33A 109.0 . . ?
N11 C33 H33B 109.0 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N10 C34 H34A 109.5 . . ?
N10 C34 H34B 109.5 . . ?
N10 C34 H34C 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
N12 C35 H35A 109.6 . . ?
N12 C35 H35B 109.6 . . ?
N12 C35 C36 110.4(13) . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
N13 C36 C35 109.4(13) . . ?
N13 C36 H36A 109.8 . . ?
N13 C36 H36B 109.8 . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
N12 C37 H37A 109.1 . . ?
N12 C37 H37B 109.1 . . ?
N12 C37 C38 112.7(14) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
N13 C38 C37 108.2(14) . . ?
N13 C38 H38A 110.1 . . ?
N13 C38 H38B 110.1 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 N12 110.9(14) . . ?
N12 C39 H39A 109.5 . . ?
N12 C39 H39B 109.5 . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C39 C40 N13 110.2(14) . . ?
H40A C40 H40B 108.1 . . ?
N13 C40 H40A 109.6 . . ?
N13 C40 H40B 109.6 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
N15 C41 H41A 109.0 . . ?
N15 C41 H41B 109.0 . . ?
N15 C41 C42 113(2) . . ?
C41 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
N16 C42 C41 106.1(19) . . ?
N16 C42 H42A 110.5 . . ?
N16 C42 H42B 110.5 . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
N15 C43 H43A 109.7 . . ?
N15 C43 H43B 109.7 . . ?
N15 C43 C44 110(2) . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
N16 C44 C43 109(2) . . ?
N16 C44 H44A 109.9 . . ?
N16 C44 H44B 109.9 . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
N15 C45 H45A 109.2 . . ?
N15 C45 H45B 109.2 . . ?
N15 C45 C46 112(2) . . ?
C45 C46 H46A 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
N16 C46 C45 107(2) . . ?
N16 C46 H46A 110.3 . . ?
N16 C46 H46B 110.3 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N16 C47 H47A 109.5 . . ?
N16 C47 H47B 109.5 . . ?
N16 C47 H47C 109.5 . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
N17 C48 H48A 109.8 . . ?
N17 C48 H48B 109.8 . . ?
N17 C48 C49 109(2) . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N18 C49 C48 110(2) . . ?
N18 C49 H49A 109.7 . . ?
N18 C49 H49B 109.7 . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
N17 C50 H50A 109.9 . . ?
N17 C50 H50B 109.9 . . ?
N17 C50 C51 109(2) . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
N18 C51 C50 112(2) . . ?
N18 C51 H51A 109.3 . . ?
N18 C51 H51B 109.3 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
N17 C52 H52A 109.1 . . ?
N17 C52 H52B 109.1 . . ?
N17 C52 C53 112(2) . . ?
C52 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
N18 C53 C52 106.7(19) . . ?
N18 C53 H53A 110.4 . . ?
N18 C53 H53B 110.4 . . ?
C2 N1 Ag1 108.2(9) . . ?
C2 N1 C6 109.3(13) . . ?
C4 N1 Ag1 116.2(10) . . ?
C4 N1 C2 108.2(14) . . ?
C4 N1 C6 106.9(12) . . ?
C6 N1 Ag1 107.8(10) . . ?
C1 N2 C3 110.6(12) . . ?
C1 N2 C5 108.9(13) . . ?
C1 N2 C2AA 109.0(12) . . ?
C3 N2 C5 110.9(12) . . ?
C2AA N2 C3 110.6(12) . . ?
C2AA N2 C5 106.7(13) . . ?
C9 N4 C7 108.7(13) . . ?
C9 N4 C11 109.6(13) . . ?
C9 N4 C13 110.4(13) . . ?
C11 N4 C7 107.9(14) . . ?
C11 N4 C13 110.7(12) . . ?
C13 N4 C7 109.5(12) . . ?
C8 N5 Ag3 115.7(10) . . ?
C8 N5 C10 108.0(13) . . ?
C8 N5 C12 108.9(13) . . ?
C10 N5 Ag3 107.2(9) . . ?
C10 N5 C12 108.2(13) . . ?
C12 N5 Ag3 108.7(9) . . ?
C15 N6 Ag5 110.3(9) . . ?
C15 N6 C17 108.6(13) . . ?
C17 N6 Ag5 104.6(9) . . ?
C1AA N6 Ag5 117.2(9) . . ?
C1AA N6 C15 107.7(13) . . ?
C1AA N6 C17 108.1(12) . . ?
C16 N7 C18 109.5(14) . . ?
C16 N7 C20 109.8(13) . . ?
C18 N7 C20 111.4(12) . . ?
C0AA N7 C16 106.6(13) . . ?
C0AA N7 C18 108.2(14) . . ?
C0AA N7 C20 111.2(13) . . ?
C21 N8 Ag7 118.3(10) . . ?
C21 N8 C23 107.6(12) . . ?
C23 N8 Ag7 109.3(9) . . ?
C25 N8 Ag7 105.8(9) . . ?
C25 N8 C21 107.6(13) . . ?
C25 N8 C23 107.8(13) . . ?
C24 N9 C22 108.2(13) . . ?
C24 N9 C26 108.9(11) . . ?
C24 N9 C27 110.0(12) . . ?
C26 N9 C22 109.3(12) . . ?
C27 N9 C22 110.2(12) . . ?
C27 N9 C26 110.2(13) . . ?
C28 N10 C30 108.5(13) . . ?
C28 N10 C32 108.5(13) . . ?
C30 N10 C32 107.9(12) . . ?
C34 N10 C28 111.7(12) . . ?
C34 N10 C30 110.6(13) . . ?
C34 N10 C32 109.6(14) . . ?
C29 N11 Ag11 105.7(10) . . ?
C29 N11 C31 108.1(13) . . ?
C29 N11 C33 109.1(12) . . ?
C31 N11 Ag11 110.0(9) . . ?
C33 N11 Ag11 117.8(10) . . ?
C33 N11 C31 105.9(13) . . ?
C35 N12 Ag15 104.0(9) . . ?
C35 N12 C39 108.2(13) . . ?
C37 N12 Ag15 117.1(10) . . ?
C37 N12 C35 111.6(15) . . ?
C37 N12 C39 106.3(12) . . ?
C39 N12 Ag15 109.4(10) . . ?
C14 N13 C38 110.1(13) . . ?
C14 N13 C40 111.1(13) . . ?
C36 N13 C14 110.7(13) . . ?
C36 N13 C38 109.5(13) . . ?
C36 N13 C40 107.6(13) . . ?
C38 N13 C40 107.8(14) . . ?
C41 N15 C43 106.6(19) . . ?
C41 N15 H15 109.8 . . ?
C43 N15 H15 109.8 . . ?
C45 N15 C41 111.5(19) . . ?
C45 N15 C43 109.4(19) . . ?
C45 N15 H15 109.8 . . ?
C45A N15 H15A 109.2 . . ?
C41A N15 H15A 109.2 . . ?
C41A N15 C45A 106(3) . . ?
C43A N15 H15A 109.2 . . ?
C43A N15 C45A 110(3) . . ?
C43A N15 C41A 113(3) . . ?
C44 N16 C42 109.2(18) . . ?
C44 N16 C46 108.7(17) . . ?
C44 N16 C47 108.1(16) . . ?
C46 N16 C42 110.4(18) . . ?
C47 N16 C42 107.7(14) . . ?
C47 N16 C46 112.6(16) . . ?
C47 N16 C42A 112(2) . . ?
C47 N16 C44A 107(2) . . ?
C46A N16 C47 111(2) . . ?
C46A N16 C42A 117(3) . . ?
C46A N16 C44A 104(3) . . ?
C42A N16 C44A 105(3) . . ?
C48 N17 C50 106.8(18) . . ?
C52 N17 C48 113.9(18) . . ?
C52 N17 C50 107.3(19) . . ?
C48A N17 C50A 108(3) . . ?
C48A N17 C52A 109(3) . . ?
C50A N17 C52A 113(3) . . ?
C19 N18 C49 109.8(16) . . ?
C19 N18 C51 110.5(16) . . ?
C19 N18 C53 109.8(14) . . ?
C19 N18 C49A 114(2) . . ?
C19 N18 C51A 111(2) . . ?
C19 N18 C53A 113(2) . . ?
C49 N18 C53 109.3(18) . . ?
C51 N18 C49 107.4(17) . . ?
C51 N18 C53 109.9(18) . . ?
C51A N18 C49A 110(3) . . ?
C53A N18 C49A 104(3) . . ?
C53A N18 C51A 106(3) . . ?
C15 C0AA H0AA 109.2 . . ?
C15 C0AA H0AB 109.2 . . ?
N7 C0AA C15 112.0(14) . . ?
N7 C0AA H0AA 109.2 . . ?
N7 C0AA H0AB 109.2 . . ?
H0AA C0AA H0AB 107.9 . . ?
C18 C1AA H1AA 109.3 . . ?
C18 C1AA H1AB 109.3 . . ?
N6 C1AA C18 111.8(14) . . ?
N6 C1AA H1AA 109.3 . . ?
N6 C1AA H1AB 109.3 . . ?
H1AA C1AA H1AB 107.9 . . ?
C4 C2AA H2AA 110.0 . . ?
C4 C2AA H2AB 110.0 . . ?
N2 C2AA C4 108.4(13) . . ?
N2 C2AA H2AA 110.0 . . ?
N2 C2AA H2AB 110.0 . . ?
H2AA C2AA H2AB 108.4 . . ?
N18 C49A H49C 109.9 . . ?
N18 C49A H49D 109.9 . . ?
H49C C49A H49D 108.3 . . ?
C48A C49A N18 109(4) . . ?
C48A C49A H49C 109.9 . . ?
C48A C49A H49D 109.9 . . ?
N17 C48A C49A 113(4) . . ?
N17 C48A H48C 123.4 . . ?
C49A C48A H48C 123.4 . . ?
N17 C50A H50C 109.4 . . ?
N17 C50A H50D 109.4 . . ?
N17 C50A C51A 111(4) . . ?
H50C C50A H50D 108.0 . . ?
C51A C50A H50C 109.4 . . ?
C51A C50A H50D 109.3 . . ?
N18 C51A C50A 108(4) . . ?
N18 C51A H51C 110.1 . . ?
N18 C51A H51D 110.1 . . ?
C50A C51A H51C 110.1 . . ?
C50A C51A H51D 110.1 . . ?
H51C C51A H51D 108.5 . . ?
N18 C53A H53C 109.2 . . ?
N18 C53A H53D 109.2 . . ?
H53C C53A H53D 107.9 . . ?
C52A C53A N18 112(4) . . ?
C52A C53A H53C 109.2 . . ?
C52A C53A H53D 109.2 . . ?
N17 C52A C53A 110(4) . . ?
N17 C52A H52C 109.8 . . ?
N17 C52A H52D 109.8 . . ?
C53A C52A H52C 109.8 . . ?
C53A C52A H52D 109.8 . . ?
H52C C52A H52D 108.2 . . ?
N15 C45A H45C 109.3 . . ?
N15 C45A H45D 109.3 . . ?
N15 C45A C46A 112(4) . . ?
H45C C45A H45D 108.0 . . ?
C46A C45A H45C 109.3 . . ?
C46A C45A H45D 109.3 . . ?
N16 C46A C45A 108(4) . . ?
N16 C46A H46C 110.1 . . ?
N16 C46A H46D 110.1 . . ?
C45A C46A H46C 110.1 . . ?
C45A C46A H46D 110.1 . . ?
H46C C46A H46D 108.5 . . ?
N16 C42A H42C 109.9 . . ?
N16 C42A H42D 109.9 . . ?
H42C C42A H42D 108.3 . . ?
C41A C42A N16 109(4) . . ?
C41A C42A H42C 109.9 . . ?
C41A C42A H42D 109.9 . . ?
N15 C41A C42A 110(4) . . ?
N15 C41A H41C 109.7 . . ?
N15 C41A H41D 109.7 . . ?
C42A C41A H41C 109.7 . . ?
C42A C41A H41D 109.7 . . ?
H41C C41A H41D 108.2 . . ?
N15 C43A H43C 108.9 . . ?
N15 C43A H43D 108.9 . . ?
N15 C43A C44A 113(4) . . ?
H43C C43A H43D 107.7 . . ?
C44A C43A H43C 108.9 . . ?
C44A C43A H43D 108.9 . . ?
N16 C44A C43A 104(4) . . ?
N16 C44A H44C 110.9 . . ?
N16 C44A H44D 110.9 . . ?
C43A C44A H44C 110.9 . . ?
C43A C44A H44D 110.9 . . ?
H44C C44A H44D 108.9 . . ?

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
Ag5 N6 C1AA C18 178.6(12) . . . . ?
C1 C2 N1 Ag1 179.2(12) . . . . ?
C1 C2 N1 C4 52.4(18) . . . . ?
C1 C2 N1 C6 -63.7(18) . . . . ?
C1 N2 C2AA C4 53.3(18) . . . . ?
C2 C1 N2 C3 174.6(14) . . . . ?
C2 C1 N2 C5 52.5(18) . . . . ?
C2 C1 N2 C2AA -63.6(18) . . . . ?
C3 N2 C2AA C4 175.1(13) . . . . ?
C5 C6 N1 Ag1 170.1(10) . . . . ?
C5 C6 N1 C2 52.7(17) . . . . ?
C5 C6 N1 C4 -64.3(17) . . . . ?
C5 N2 C2AA C4 -64.3(15) . . . . ?
C6 C5 N2 C1 -63.8(16) . . . . ?
C6 C5 N2 C3 174.2(12) . . . . ?
C6 C5 N2 C2AA 53.7(15) . . . . ?
C7 C8 N5 Ag3 173.5(12) . . . . ?
C7 C8 N5 C10 53.4(19) . . . . ?
C7 C8 N5 C12 -63.8(19) . . . . ?
C8 C7 N4 C9 -64.8(17) . . . . ?
C8 C7 N4 C11 54.1(17) . . . . ?
C8 C7 N4 C13 174.6(14) . . . . ?
C9 C10 N5 Ag3 170.5(11) . . . . ?
C9 C10 N5 C8 -64.2(17) . . . . ?
C9 C10 N5 C12 53.5(17) . . . . ?
C10 C9 N4 C7 53.9(18) . . . . ?
C10 C9 N4 C11 -63.9(18) . . . . ?
C10 C9 N4 C13 173.9(14) . . . . ?
C11 C12 N5 Ag3 177.1(12) . . . . ?
C11 C12 N5 C8 50.2(19) . . . . ?
C11 C12 N5 C10 -66.9(17) . . . . ?
C12 C11 N4 C7 -67.2(17) . . . . ?
C12 C11 N4 C9 51.0(19) . . . . ?
C12 C11 N4 C13 173.0(14) . . . . ?
C15 N6 C1AA C18 -56.5(19) . . . . ?
C16 C17 N6 Ag5 177.3(11) . . . . ?
C16 C17 N6 C15 59.6(17) . . . . ?
C16 C17 N6 C1AA -57.0(18) . . . . ?
C16 N7 C0AA C15 63.3(18) . . . . ?
C17 C16 N7 C18 59.0(17) . . . . ?
C17 C16 N7 C20 -178.3(14) . . . . ?
C17 C16 N7 C0AA -57.8(18) . . . . ?
C17 N6 C1AA C18 60.7(18) . . . . ?
C18 N7 C0AA C15 -54.4(18) . . . . ?
C19 N18 C49A C48A -174(3) . . . . ?
C19 N18 C51A C50A -180(3) . . . . ?
C19 N18 C53A C52A -176(3) . . . . ?
C20 N7 C0AA C15 -177.0(14) . . . . ?
C21 C22 N9 C24 -60.1(16) . . . . ?
C21 C22 N9 C26 58.4(17) . . . . ?
C21 C22 N9 C27 179.6(13) . . . . ?
C22 C21 N8 Ag7 -178.7(11) . . . . ?
C22 C21 N8 C23 56.9(19) . . . . ?
C22 C21 N8 C25 -59.0(18) . . . . ?
C23 C24 N9 C22 59.3(16) . . . . ?
C23 C24 N9 C26 -59.4(17) . . . . ?
C23 C24 N9 C27 179.7(13) . . . . ?
C24 C23 N8 Ag7 172.5(10) . . . . ?
C24 C23 N8 C21 -57.9(18) . . . . ?
C24 C23 N8 C25 57.9(16) . . . . ?
C25 C26 N9 C22 -58.7(16) . . . . ?
C25 C26 N9 C24 59.3(16) . . . . ?
C25 C26 N9 C27 -180.0(14) . . . . ?
C26 C25 N8 Ag7 -174.4(11) . . . . ?
C26 C25 N8 C21 58.2(18) . . . . ?
C26 C25 N8 C23 -57.6(17) . . . . ?
C28 C29 N11 Ag11 -176.3(11) . . . . ?
C28 C29 N11 C31 -58.5(18) . . . . ?
C28 C29 N11 C33 56.1(18) . . . . ?
C29 C28 N10 C30 56.9(17) . . . . ?
C29 C28 N10 C32 -60.0(17) . . . . ?
C29 C28 N10 C34 179.1(14) . . . . ?
C30 C31 N11 Ag11 171.6(11) . . . . ?
C30 C31 N11 C29 56.6(19) . . . . ?
C30 C31 N11 C33 -60.2(17) . . . . ?
C31 C30 N10 C28 -59.1(17) . . . . ?
C31 C30 N10 C32 58.2(17) . . . . ?
C31 C30 N10 C34 178.1(14) . . . . ?
C32 C33 N11 Ag11 -177.9(10) . . . . ?
C32 C33 N11 C29 -57.6(18) . . . . ?
C32 C33 N11 C31 58.6(16) . . . . ?
C33 C32 N10 C28 58.3(16) . . . . ?
C33 C32 N10 C30 -59.0(16) . . . . ?
C33 C32 N10 C34 -179.5(12) . . . . ?
C35 C36 N13 C14 -177.1(14) . . . . ?
C35 C36 N13 C38 61.4(19) . . . . ?
C35 C36 N13 C40 -55.5(18) . . . . ?
C36 C35 N12 Ag15 179.0(12) . . . . ?
C36 C35 N12 C37 -53.9(19) . . . . ?
C36 C35 N12 C39 62.7(18) . . . . ?
C37 C38 N13 C14 -178.2(13) . . . . ?
C37 C38 N13 C36 -56.3(19) . . . . ?
C37 C38 N13 C40 60.5(16) . . . . ?
C38 C37 N12 Ag15 179.4(11) . . . . ?
C38 C37 N12 C35 59.7(18) . . . . ?
C38 C37 N12 C39 -58.0(19) . . . . ?
C39 C40 N13 C14 -175.6(13) . . . . ?
C39 C40 N13 C36 63.2(18) . . . . ?
C39 C40 N13 C38 -54.8(17) . . . . ?
C40 C39 N12 Ag15 -168.4(11) . . . . ?
C40 C39 N12 C35 -55.8(17) . . . . ?
C40 C39 N12 C37 64.2(17) . . . . ?
C41 C42 N16 C44 -62(3) . . . . ?
C41 C42 N16 C46 58(3) . . . . ?
C41 C42 N16 C47 -179(2) . . . . ?
C42 C41 N15 C43 59(3) . . . . ?
C42 C41 N15 C45 -60(3) . . . . ?
C43 C44 N16 C42 57(3) . . . . ?
C43 C44 N16 C46 -63(3) . . . . ?
C43 C44 N16 C47 174(2) . . . . ?
C44 C43 N15 C41 -64(3) . . . . ?
C44 C43 N15 C45 56(3) . . . . ?
C45 C46 N16 C42 -61(2) . . . . ?
C45 C46 N16 C44 59(3) . . . . ?
C45 C46 N16 C47 178.8(18) . . . . ?
C46 C45 N15 C41 57(3) . . . . ?
C46 C45 N15 C43 -61(3) . . . . ?
C47 N16 C46A C45A -175(3) . . . . ?
C47 N16 C42A C41A 175(3) . . . . ?
C47 N16 C44A C43A 178(3) . . . . ?
C48 C49 N18 C19 -178.3(18) . . . . ?
C48 C49 N18 C51 -58(2) . . . . ?
C48 C49 N18 C53 61(2) . . . . ?
C49 C48 N17 C50 63(2) . . . . ?
C49 C48 N17 C52 -55(3) . . . . ?
C50 C51 N18 C19 -179(2) . . . . ?
C50 C51 N18 C49 61(3) . . . . ?
C50 C51 N18 C53 -57(3) . . . . ?
C51 C50 N17 C48 -60(3) . . . . ?
C51 C50 N17 C52 62(3) . . . . ?
C52 C53 N18 C19 177(2) . . . . ?
C52 C53 N18 C49 -62(3) . . . . ?
C52 C53 N18 C51 55(3) . . . . ?
C53 C52 N17 C48 54(3) . . . . ?
C53 C52 N17 C50 -64(3) . . . . ?
N1 C4 C2AA N2 10(2) . . . . ?
N2 C1 C2 N1 9(2) . . . . ?
N2 C5 C6 N1 9.6(17) . . . . ?
N4 C7 C8 N5 10(2) . . . . ?
N4 C9 C10 N5 10(2) . . . . ?
N4 C11 C12 N5 13(2) . . . . ?
N6 C15 C0AA N7 -6(2) . . . . ?
N7 C16 C17 N6 -2(2) . . . . ?
N7 C18 C1AA N6 -4(2) . . . . ?
N8 C21 C22 N9 1(2) . . . . ?
N8 C23 C24 N9 0.1(19) . . . . ?
N8 C25 C26 N9 -0.1(19) . . . . ?
N10 C28 C29 N11 2.1(19) . . . . ?
N10 C30 C31 N11 2(2) . . . . ?
N10 C32 C33 N11 0.0(18) . . . . ?
N12 C35 C36 N13 -6(2) . . . . ?
N12 C37 C38 N13 -3(2) . . . . ?
N12 C39 C40 N13 -6.8(19) . . . . ?
N15 C41 C42 N16 2(3) . . . . ?
N15 C43 C44 N16 6(3) . . . . ?
N15 C45 C46 N16 3(3) . . . . ?
N15 C45A C46A N16 -11(6) . . . . ?
N15 C43A C44A N16 1(5) . . . . ?
N16 C42A C41A N15 13(6) . . . . ?
N17 C48 C49 N18 -3(3) . . . . ?
N17 C50 C51 N18 -2(3) . . . . ?
N17 C52 C53 N18 5(3) . . . . ?
N17 C50A C51A N18 0(5) . . . . ?
N18 C49A C48A N17 -10(6) . . . . ?
N18 C53A C52A N17 -8(5) . . . . ?
C0AA C15 N6 Ag5 -169.2(11) . . . . ?
C0AA C15 N6 C17 -55.1(17) . . . . ?
C0AA C15 N6 C1AA 61.8(17) . . . . ?
C1AA C18 N7 C16 -56.2(18) . . . . ?
C1AA C18 N7 C20 -177.8(14) . . . . ?
C1AA C18 N7 C0AA 59.6(18) . . . . ?
C2AA C4 N1 Ag1 173.9(11) . . . . ?
C2AA C4 N1 C2 -64.1(17) . . . . ?
C2AA C4 N1 C6 53.6(19) . . . . ?
C49A N18 C51A C50A 55(4) . . . . ?
C49A N18 C53A C52A -53(4) . . . . ?
C48A N17 C50A C51A -61(4) . . . . ?
C48A N17 C52A C53A 65(4) . . . . ?
C50A N17 C48A C49A 68(5) . . . . ?
C50A N17 C52A C53A -55(5) . . . . ?
C51A N18 C49A C48A -50(5) . . . . ?
C51A N18 C53A C52A 63(4) . . . . ?
C53A N18 C49A C48A 62(4) . . . . ?
C53A N18 C51A C50A -57(4) . . . . ?
C52A N17 C48A C49A -55(5) . . . . ?
C52A N17 C50A C51A 60(5) . . . . ?
C45A N15 C41A C42A -68(5) . . . . ?
C45A N15 C43A C44A 58(5) . . . . ?
C46A N16 C42A C41A 46(5) . . . . ?
C46A N16 C44A C43A -64(4) . . . . ?
C42A N16 C46A C45A -46(5) . . . . ?
C42A N16 C44A C43A 59(4) . . . . ?
C41A N15 C45A C46A 69(5) . . . . ?
C41A N15 C43A C44A -60(5) . . . . ?
C43A N15 C45A C46A -54(5) . . . . ?
C43A N15 C41A C42A 52(5) . . . . ?
C44A N16 C46A C45A 69(5) . . . . ?
C44A N16 C42A C41A -69(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.944(10)
2 0.056(10)

