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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_jsr015_0m
_database_code_depnum_ccdc_archive 'CCDC 1583881'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_audit_creation_date             2017-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Ag2 N6 O6 Se2'
_chemical_formula_sum            'C42 H48 Ag2 N6 O6 Se2'
_chemical_formula_weight         1106.52
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9911(2)
_cell_length_b                   11.3232(3)
_cell_length_c                   20.9293(5)
_cell_angle_alpha                88.5820(10)
_cell_angle_beta                 86.2480(10)
_cell_angle_gamma                67.0560(10)
_cell_volume                     2175.76(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.27
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.6903
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0628 before and 0.0517 after correction. The Ratio of minimum to maximum transmission is 0.7849. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.137
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35941
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6121
_reflns_number_total             9569
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.012
_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)+(0.0201P)²+4.7338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(O6B)=1-FVAR(1)
 Sof(O6A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C8(H8), C2(H2), C38(H38), C6(H6), C3(H3), C36(H36), C27(H27),
 C23(H23), C24(H24), C15(H15), C17(H17)
3.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C12(H12A,H12B,H12C), C10(H10A,H10B,
 H10C), C33(H33A,H33B,H33C), C11(H11A,H11B,H11C), C42(H42A,H42B,H42C), C41(H41A,
 H41B,H41C), C40(H40A,H40B,H40C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C),
 C20(H20A,H20B,H20C)
;
_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 0.62063(4) 0.15947(3) 0.71781(2) 0.02850(10) Uani 1 1 d . . . . .
Ag2 Ag 0.35793(4) 0.36258(4) 0.78014(2) 0.02924(10) Uani 1 1 d . . . . .
Se1 Se 0.54486(5) 0.17466(4) 0.84381(2) 0.02142(11) Uani 1 1 d . . . . .
Se2 Se 0.43445(5) 0.35111(4) 0.65318(2) 0.02192(11) Uani 1 1 d . . . . .
O3 O 1.0404(3) -0.0306(3) 0.64196(18) 0.0349(9) Uani 1 1 d . . . . .
N5 N 0.9140(4) 0.0201(3) 0.6658(2) 0.0264(9) Uani 1 1 d . . . . .
N2 N 0.7773(4) 0.1765(3) 0.91325(19) 0.0266(9) Uani 1 1 d . . . . .
N1 N 0.6837(4) 0.3564(3) 0.86238(19) 0.0236(9) Uani 1 1 d . . . . .
N4 N 0.1960(4) 0.3643(3) 0.58250(19) 0.0245(9) Uani 1 1 d . . . . .
O1 O 0.8273(4) -0.0325(4) 0.6625(2) 0.0551(12) Uani 1 1 d . . . . .
N3 N 0.2685(4) 0.1908(3) 0.63967(18) 0.0240(9) Uani 1 1 d . . . . .
O2 O 0.8698(4) 0.1279(3) 0.6915(2) 0.0468(11) Uani 1 1 d . . . . .
C1 C 0.6728(5) 0.2422(4) 0.8733(2) 0.0206(10) Uani 1 1 d . . . . .
O5 O -0.0802(4) 0.5687(4) 0.8361(3) 0.0641(14) Uani 1 1 d . . . . .
N6 N 0.0515(4) 0.5097(4) 0.8274(2) 0.0321(10) Uani 1 1 d . . . . .
C9 C 0.4488(5) 0.5328(4) 0.8496(2) 0.0231(10) Uani 1 1 d . . . . .
C4 C 0.5892(5) 0.4586(4) 0.8235(2) 0.0214(10) Uani 1 1 d . . . . .
C5 C 0.6386(5) 0.4799(4) 0.7624(2) 0.0231(10) Uani 1 1 d . . . . .
C13 C 0.8003(5) 0.0500(4) 0.9372(2) 0.0267(11) Uani 1 1 d . . . . .
C29 C 0.5648(5) -0.0934(4) 0.7004(2) 0.0245(10) Uani 1 1 d . . . . .
H29 H 0.655962 -0.156203 0.685436 0.029 Uiso 1 1 calc R . . . .
C26 C 0.2951(4) 0.0868(4) 0.7445(2) 0.0201(9) Uani 1 1 d . . . . .
C28 C 0.5186(5) -0.0968(4) 0.7641(2) 0.0221(10) Uani 1 1 d . . . . .
C22 C 0.2957(4) 0.2968(4) 0.6247(2) 0.0200(9) Uani 1 1 d . . . . .
C7 C 0.3993(5) 0.6452(4) 0.7483(2) 0.0249(10) Uani 1 1 d . . . . .
C37 C 0.1928(5) 0.7112(4) 0.5052(2) 0.0260(10) Uani 1 1 d . . . . .
C8 C 0.3558(5) 0.6252(4) 0.8099(2) 0.0267(11) Uani 1 1 d . . . . .
H8 H 0.259617 0.675809 0.825911 0.032 Uiso 1 1 calc R . . . .
C25 C 0.3502(5) 0.0894(4) 0.6818(2) 0.0204(10) Uani 1 1 d . . . . .
C31 C 0.1480(5) 0.1811(4) 0.7671(3) 0.0320(12) Uani 1 1 d . . . . .
H31A H 0.135606 0.266901 0.751664 0.048 Uiso 1 1 calc GR . . . .
H31B H 0.139106 0.181305 0.814025 0.048 Uiso 1 1 calc GR . . . .
H31C H 0.072858 0.156794 0.750472 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.7983(5) 0.3615(4) 0.8954(2) 0.0311(12) Uani 1 1 d . . . . .
H2 H 0.829406 0.430835 0.895628 0.037 Uiso 1 1 calc R . . . .
C38 C 0.2849(5) 0.5950(4) 0.4778(2) 0.0268(11) Uani 1 1 d . . . . .
H38 H 0.348806 0.594385 0.441994 0.032 Uiso 1 1 calc R . . . .
C39 C 0.2844(5) 0.4795(4) 0.5021(2) 0.0229(10) Uani 1 1 d . . . . .
O4 O 0.1177(5) 0.4935(5) 0.7734(2) 0.0694(14) Uani 1 1 d . . . . .
C6 C 0.5413(5) 0.5740(4) 0.7257(2) 0.0241(10) Uani 1 1 d . . . . .
H6 H 0.572725 0.590221 0.683772 0.029 Uiso 1 1 calc R . . . .
C30 C 0.4839(5) -0.0027(4) 0.6579(2) 0.0216(10) Uani 1 1 d . . . . .
C34 C 0.1900(5) 0.4839(4) 0.5538(2) 0.0221(10) Uani 1 1 d . . . . .
C32 C 0.6149(5) -0.1928(4) 0.8102(3) 0.0338(12) Uani 1 1 d . . . . .
H32A H 0.702251 -0.252308 0.786640 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.561436 -0.240876 0.831282 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.643354 -0.147319 0.842528 0.051 Uiso 1 1 calc GR . . . .
C14 C 0.8951(5) -0.0556(4) 0.9020(2) 0.0285(11) Uani 1 1 d . . . . .
C3 C 0.8561(5) 0.2500(4) 0.9267(3) 0.0348(13) Uani 1 1 d . . . . .
H3 H 0.936171 0.225534 0.953263 0.042 Uiso 1 1 calc R . . . .
C12 C 0.4016(5) 0.5149(5) 0.9179(2) 0.0338(12) Uani 1 1 d . . . . .
H12A H 0.402196 0.428515 0.923089 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.303117 0.578554 0.928041 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.469005 0.526152 0.946847 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.0970(5) 0.7112(4) 0.5558(2) 0.0265(11) Uani 1 1 d . . . . .
H36 H 0.032947 0.790860 0.573945 0.032 Uiso 1 1 calc R . . . .
C27 C 0.3815(5) -0.0075(4) 0.7850(2) 0.0225(10) Uani 1 1 d . . . . .
H27 H 0.346467 -0.011236 0.828003 0.027 Uiso 1 1 calc R . . . .
C35 C 0.0912(5) 0.5982(4) 0.5810(2) 0.0254(10) Uani 1 1 d . . . . .
C10 C 0.7915(5) 0.4065(4) 0.7368(3) 0.0338(12) Uani 1 1 d . . . . .
H10A H 0.854787 0.447460 0.750887 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.794806 0.405646 0.689949 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.825220 0.318274 0.752911 0.051 Uiso 1 1 calc GR . . . .
C23 C 0.1500(5) 0.1938(5) 0.6071(3) 0.0361(13) Uani 1 1 d . . . . .
H23 H 0.108402 0.131193 0.609581 0.043 Uiso 1 1 calc R . . . .
C24 C 0.1052(6) 0.3008(5) 0.5717(3) 0.0379(13) Uani 1 1 d . . . . .
H24 H 0.026402 0.328100 0.544418 0.045 Uiso 1 1 calc R . . . .
C18 C 0.7193(6) 0.0393(5) 0.9913(2) 0.0346(13) Uani 1 1 d . . . . .
C33 C 0.5340(6) -0.0039(5) 0.5887(2) 0.0348(12) Uani 1 1 d . . . . .
H33A H 0.633710 -0.067909 0.582132 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.531753 0.081023 0.576656 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.469490 -0.025523 0.562248 0.052 Uiso 1 1 calc GR . . . .
C11 C 0.2920(5) 0.7406(5) 0.7051(3) 0.0377(13) Uani 1 1 d . . . . .
H11A H 0.213917 0.711652 0.697414 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.342571 0.746819 0.664255 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.250215 0.824964 0.725861 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.9061(5) -0.1765(4) 0.9233(3) 0.0349(13) Uani 1 1 d . . . . .
H15 H 0.970245 -0.250384 0.900396 0.042 Uiso 1 1 calc R . . . .
C42 C 0.3872(6) 0.3540(5) 0.4722(3) 0.0390(14) Uani 1 1 d . . . . .
H42A H 0.446546 0.371104 0.436890 0.058 Uiso 1 1 calc GR . . . .
H42B H 0.330879 0.308446 0.455805 0.058 Uiso 1 1 calc GR . . . .
H42C H 0.450822 0.301074 0.504537 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.8253(6) -0.1913(5) 0.9772(3) 0.0367(13) Uani 1 1 d . . . . .
C41 C 0.1978(6) 0.8353(5) 0.4799(3) 0.0388(13) Uani 1 1 d . . . . .
H41A H 0.233722 0.874459 0.512504 0.058 Uiso 1 1 calc GR . . . .
H41B H 0.099740 0.894028 0.469661 0.058 Uiso 1 1 calc GR . . . .
H41C H 0.263115 0.818258 0.441219 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.7354(6) -0.0835(5) 1.0106(3) 0.0409(14) Uani 1 1 d . . . . .
H17 H 0.682457 -0.093425 1.048313 0.049 Uiso 1 1 calc R . . . .
C40 C -0.0137(5) 0.6015(5) 0.6363(3) 0.0400(13) Uani 1 1 d . . . . .
H40A H -0.088273 0.573993 0.621742 0.060 Uiso 1 1 calc GR . . . .
H40B H -0.060168 0.689086 0.653144 0.060 Uiso 1 1 calc GR . . . .
H40C H 0.038850 0.543667 0.669982 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.9769(6) -0.0409(5) 0.8422(3) 0.0529(17) Uani 1 1 d . . . . .
H19A H 0.911837 0.028131 0.816112 0.079 Uiso 1 1 calc GR . . . .
H19B H 1.013751 -0.121338 0.817960 0.079 Uiso 1 1 calc GR . . . .
H19C H 1.058735 -0.019717 0.853273 0.079 Uiso 1 1 calc GR . . . .
C21 C 0.6159(7) 0.1554(6) 1.0278(3) 0.0575(18) Uani 1 1 d . . . . .
H21A H 0.671562 0.192723 1.051398 0.086 Uiso 1 1 calc GR . . . .
H21B H 0.552727 0.130124 1.058038 0.086 Uiso 1 1 calc GR . . . .
H21C H 0.556178 0.218970 0.997805 0.086 Uiso 1 1 calc GR . . . .
O6A O 0.1171(19) 0.432(5) 0.8662(11) 0.093(8) Uani 0.61(8) 1 d . . P A 1
C20 C 0.8321(8) -0.3234(5) 0.9971(3) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.770031 -0.348065 0.970465 0.097 Uiso 1 1 calc GR . . . .
H20B H 0.797963 -0.321483 1.042134 0.097 Uiso 1 1 calc GR . . . .
H20C H 0.932825 -0.385903 0.991372 0.097 Uiso 1 1 calc GR . . . .
O6B O 0.1285(19) 0.499(6) 0.8735(9) 0.058(11) Uani 0.39(8) 1 d . . 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 2.9789(5) . ?
Ag1 Se1 2.6864(7) . ?
Ag1 Se2 2.6525(6) . ?
Ag1 O1 2.578(4) . ?
Ag1 O2 2.401(3) . ?
Ag2 Se1 2.6227(6) . ?
Ag2 Se2 2.7085(7) . ?
Ag2 O4 2.289(4) . ?
Se1 C1 1.868(5) . ?
Se2 C22 1.856(5) . ?
O3 N5 1.241(5) . ?
N5 O1 1.233(5) . ?
N5 O2 1.248(5) . ?
N2 C1 1.348(5) . ?
N2 C13 1.442(6) . ?
N2 C3 1.394(6) . ?
N1 C1 1.352(6) . ?
N1 C4 1.447(5) . ?
N1 C2 1.396(6) . ?
N4 C22 1.359(5) . ?
N4 C34 1.449(5) . ?
N4 C24 1.391(6) . ?
N3 C22 1.355(5) . ?
N3 C25 1.441(5) . ?
N3 C23 1.393(6) . ?
O5 N6 1.225(5) . ?
N6 O4 1.252(6) . ?
N6 O6A 1.204(16) . ?
N6 O6B 1.25(2) . ?
C9 C4 1.406(6) . ?
C9 C8 1.396(6) . ?
C9 C12 1.508(7) . ?
C4 C5 1.390(6) . ?
C5 C6 1.387(6) . ?
C5 C10 1.496(6) . ?
C13 C14 1.393(6) . ?
C13 C18 1.378(7) . ?
C29 C28 1.386(7) . ?
C29 C30 1.379(6) . ?
C26 C25 1.394(6) . ?
C26 C31 1.495(6) . ?
C26 C27 1.391(6) . ?
C28 C32 1.515(6) . ?
C28 C27 1.398(6) . ?
C7 C8 1.375(7) . ?
C7 C6 1.388(6) . ?
C7 C11 1.520(6) . ?
C37 C38 1.390(6) . ?
C37 C36 1.379(7) . ?
C37 C41 1.507(6) . ?
C25 C30 1.405(6) . ?
C2 C3 1.341(6) . ?
C38 C39 1.394(6) . ?
C39 C34 1.377(6) . ?
C39 C42 1.512(6) . ?
C30 C33 1.498(7) . ?
C34 C35 1.393(6) . ?
C14 C15 1.394(7) . ?
C14 C19 1.490(7) . ?
C36 C35 1.393(6) . ?
C35 C40 1.500(7) . ?
C23 C24 1.339(6) . ?
C18 C17 1.390(7) . ?
C18 C21 1.506(7) . ?
C15 C16 1.389(7) . ?
C16 C17 1.375(7) . ?
C16 C20 1.519(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ag1 Ag2 54.859(13) . . ?
Se2 Ag1 Ag2 57.144(15) . . ?
Se2 Ag1 Se1 112.00(2) . . ?
O1 Ag1 Ag2 172.70(9) . . ?
O1 Ag1 Se1 124.72(11) . . ?
O1 Ag1 Se2 122.77(11) . . ?
O2 Ag1 Ag2 136.79(8) . . ?
O2 Ag1 Se1 114.70(10) . . ?
O2 Ag1 Se2 112.79(10) . . ?
O2 Ag1 O1 50.51(12) . . ?
Se1 Ag2 Ag1 56.889(15) . . ?
Se1 Ag2 Se2 112.23(2) . . ?
Se2 Ag2 Ag1 55.351(14) . . ?
O4 Ag2 Ag1 146.97(12) . . ?
O4 Ag2 Se1 145.14(13) . . ?
O4 Ag2 Se2 97.19(12) . . ?
Ag2 Se1 Ag1 68.252(17) . . ?
C1 Se1 Ag1 100.29(14) . . ?
C1 Se1 Ag2 104.91(12) . . ?
Ag1 Se2 Ag2 67.505(16) . . ?
C22 Se2 Ag1 107.81(13) . . ?
C22 Se2 Ag2 98.49(14) . . ?
O3 N5 O2 120.7(4) . . ?
O1 N5 O3 120.9(4) . . ?
O1 N5 O2 118.3(4) . . ?
C1 N2 C13 123.8(4) . . ?
C1 N2 C3 109.4(4) . . ?
C3 N2 C13 126.8(4) . . ?
C1 N1 C4 125.3(4) . . ?
C1 N1 C2 109.5(4) . . ?
C2 N1 C4 125.2(4) . . ?
C22 N4 C34 123.4(4) . . ?
C22 N4 C24 109.8(4) . . ?
C24 N4 C34 126.8(4) . . ?
N5 O1 Ag1 91.5(3) . . ?
C22 N3 C25 125.6(4) . . ?
C22 N3 C23 109.4(4) . . ?
C23 N3 C25 125.0(4) . . ?
N5 O2 Ag1 99.7(3) . . ?
N2 C1 Se1 122.1(3) . . ?
N2 C1 N1 106.7(4) . . ?
N1 C1 Se1 131.2(3) . . ?
O5 N6 O4 123.5(5) . . ?
O5 N6 O6B 117.9(12) . . ?
O6A N6 O5 119.8(9) . . ?
O6A N6 O4 113.0(10) . . ?
O6B N6 O4 115.1(10) . . ?
C4 C9 C12 121.4(4) . . ?
C8 C9 C4 117.0(4) . . ?
C8 C9 C12 121.5(4) . . ?
C9 C4 N1 117.9(4) . . ?
C5 C4 N1 119.7(4) . . ?
C5 C4 C9 122.4(4) . . ?
C4 C5 C10 122.0(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C10 120.4(4) . . ?
C14 C13 N2 118.4(4) . . ?
C18 C13 N2 118.4(4) . . ?
C18 C13 C14 123.0(4) . . ?
C30 C29 C28 122.8(4) . . ?
C25 C26 C31 121.1(4) . . ?
C27 C26 C25 117.5(4) . . ?
C27 C26 C31 121.3(4) . . ?
C29 C28 C32 121.1(4) . . ?
C29 C28 C27 118.2(4) . . ?
C27 C28 C32 120.7(4) . . ?
N4 C22 Se2 123.3(3) . . ?
N3 C22 Se2 130.6(3) . . ?
N3 C22 N4 106.1(4) . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 C11 120.4(4) . . ?
C6 C7 C11 120.6(4) . . ?
C38 C37 C41 120.3(4) . . ?
C36 C37 C38 119.1(4) . . ?
C36 C37 C41 120.6(4) . . ?
C7 C8 C9 122.0(4) . . ?
C26 C25 N3 119.2(4) . . ?
C26 C25 C30 122.5(4) . . ?
C30 C25 N3 118.3(4) . . ?
C3 C2 N1 106.9(4) . . ?
C37 C38 C39 120.7(4) . . ?
C38 C39 C42 119.9(4) . . ?
C34 C39 C38 118.1(4) . . ?
C34 C39 C42 122.0(4) . . ?
N6 O4 Ag2 110.8(3) . . ?
C5 C6 C7 121.9(4) . . ?
C29 C30 C25 117.1(4) . . ?
C29 C30 C33 121.7(4) . . ?
C25 C30 C33 121.2(4) . . ?
C39 C34 N4 118.6(4) . . ?
C39 C34 C35 123.1(4) . . ?
C35 C34 N4 118.3(4) . . ?
C13 C14 C15 117.2(5) . . ?
C13 C14 C19 121.8(4) . . ?
C15 C14 C19 120.9(5) . . ?
C2 C3 N2 107.5(4) . . ?
C37 C36 C35 122.1(4) . . ?
C26 C27 C28 121.7(4) . . ?
C34 C35 C36 116.7(4) . . ?
C34 C35 C40 122.5(4) . . ?
C36 C35 C40 120.8(4) . . ?
C24 C23 N3 107.7(4) . . ?
C23 C24 N4 107.0(4) . . ?
C13 C18 C17 117.3(5) . . ?
C13 C18 C21 121.8(5) . . ?
C17 C18 C21 120.9(5) . . ?
C16 C15 C14 121.5(5) . . ?
C15 C16 C20 120.5(5) . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 C20 121.0(5) . . ?
C16 C17 C18 122.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jsr009_0ma
_database_code_depnum_ccdc_archive 'CCDC 1583883'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_audit_creation_date             2017-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H48 Ag2 F6 N4 O6 S2 Se2, 2(C4 H8 O)'
_chemical_formula_sum            'C52 H64 Ag2 F6 N4 O8 S2 Se2'
_chemical_formula_weight         1424.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.0155(17)
_cell_length_b                   13.1699(12)
_cell_length_c                   25.257(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5660.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.7254
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0441 before and 0.0409 after correction. The Ratio of minimum to maximum transmission is 0.9025. 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    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.924
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4469
_reflns_number_total             6127
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.111
_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)+(0.0217P)²+17.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25B-C26B = C26A-C25A = C24B-C25B = C25A-C24A = C23B-C24B = C24A-C23A
 1.54 with sigma of 0.02
 O4A-C23A = O4B-C26B = O4B-C23B = O4A-C26A
 1.44 with sigma of 0.02
 O4B-C23B = O4B-C26B = O4A-C26A = O4A-C23A
 1.44 with sigma of 0.01
 C24A-C23A = C23B-C24B = C24B-C25B = C25A-C24A = C26A-C25A = C25B-C26B
 1.54 with sigma of 0.01
3. Others
 Sof(O4A)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=1-FVAR(1)
 Sof(O4B)=Sof(C23B)=Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=
 Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(C26B)=Sof(H26C)=Sof(H26D)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C26A(H26A,H26B), C23B(H23C,
 H23D), C24B(H24C,H24D), C25B(H25C,H25D), C26B(H26C,H26D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 0.47802(2) 0.56756(2) 0.46036(2) 0.02995(9) Uani 1 1 d . . . . .
Se1 Se 0.62540(2) 0.50991(3) 0.46859(2) 0.02371(10) Uani 1 1 d . . . . .
S1 S 0.47004(8) 0.77160(10) 0.38918(5) 0.0439(3) Uani 1 1 d . . . . .
F1 F 0.3869(3) 0.7295(3) 0.30699(15) 0.0902(13) Uani 1 1 d . . . . .
F2 F 0.3445(2) 0.8551(3) 0.35188(18) 0.0971(15) Uani 1 1 d . . . . .
F3 F 0.4458(2) 0.8731(3) 0.30356(13) 0.0705(10) Uani 1 1 d . . . . .
O1 O 0.42014(17) 0.7046(2) 0.41928(12) 0.0343(7) Uani 1 1 d . . . . .
O2 O 0.5327(2) 0.7199(4) 0.36267(19) 0.0894(17) Uani 1 1 d . . . . .
O3 O 0.4895(3) 0.8623(4) 0.41466(17) 0.103(2) Uani 1 1 d . . . . .
N1 N 0.74236(19) 0.6604(2) 0.48563(13) 0.0239(7) Uani 1 1 d . . . . .
N2 N 0.65855(19) 0.6617(2) 0.54970(13) 0.0233(7) Uani 1 1 d . . . . .
C1 C 0.6764(2) 0.6163(3) 0.50359(15) 0.0214(8) Uani 1 1 d . . . . .
C2 C 0.7663(2) 0.7338(3) 0.52102(17) 0.0306(10) Uani 1 1 d . . . . .
H2 H 0.811279 0.775984 0.517693 0.037 Uiso 1 1 calc R . . . .
C3 C 0.7148(3) 0.7347(3) 0.56075(18) 0.0316(10) Uani 1 1 d . . . . .
H3 H 0.716365 0.777472 0.591023 0.038 Uiso 1 1 calc R . . . .
C4 C 0.7806(2) 0.6341(3) 0.43671(16) 0.0231(9) Uani 1 1 d . . . . .
C5 C 0.7628(2) 0.6899(3) 0.39186(17) 0.0279(9) Uani 1 1 d . . . . .
C6 C 0.7953(3) 0.6580(3) 0.34468(18) 0.0341(10) Uani 1 1 d . . . . .
H6 H 0.783925 0.694856 0.313282 0.041 Uiso 1 1 calc R . . . .
C7 C 0.8438(3) 0.5747(3) 0.34156(18) 0.0344(10) Uani 1 1 d . . . . .
C8 C 0.8642(2) 0.5255(3) 0.38748(19) 0.0329(10) Uani 1 1 d . . . . .
H8 H 0.900481 0.470803 0.385919 0.039 Uiso 1 1 calc R . . . .
C9 C 0.8331(2) 0.5536(3) 0.43608(17) 0.0280(9) Uani 1 1 d . . . . .
C10 C 0.7114(3) 0.7824(4) 0.3946(2) 0.0423(12) Uani 1 1 d . . . . .
H10A H 0.662759 0.765764 0.413498 0.063 Uiso 1 1 calc GR . . . .
H10B H 0.698765 0.805164 0.358687 0.063 Uiso 1 1 calc GR . . . .
H10C H 0.739182 0.836591 0.413502 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.8733(3) 0.5375(4) 0.2889(2) 0.0556(14) Uani 1 1 d . . . . .
H11A H 0.916436 0.489466 0.294476 0.083 Uiso 1 1 calc GR . . . .
H11B H 0.892109 0.595293 0.267998 0.083 Uiso 1 1 calc GR . . . .
H11C H 0.830438 0.503622 0.269907 0.083 Uiso 1 1 calc GR . . . .
C12 C 0.8545(3) 0.4981(3) 0.48579(19) 0.0411(11) Uani 1 1 d . . . . .
H12A H 0.867661 0.547166 0.513566 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.899955 0.454243 0.479017 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.809918 0.456465 0.497297 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.5929(2) 0.6367(3) 0.58268(15) 0.0237(9) Uani 1 1 d . . . . .
C14 C 0.5996(2) 0.5540(3) 0.61678(16) 0.0269(9) Uani 1 1 d . . . . .
C15 C 0.5337(3) 0.5294(3) 0.64647(16) 0.0320(10) Uani 1 1 d . . . . .
H15 H 0.536249 0.472731 0.669685 0.038 Uiso 1 1 calc R . . . .
C16 C 0.4643(3) 0.5844(3) 0.64359(16) 0.0333(10) Uani 1 1 d . . . . .
C17 C 0.4620(3) 0.6675(3) 0.61016(17) 0.0306(10) Uani 1 1 d . . . . .
H17 H 0.415210 0.706748 0.608370 0.037 Uiso 1 1 calc R . . . .
C18 C 0.5259(3) 0.6954(3) 0.57905(16) 0.0269(9) Uani 1 1 d . . . . .
C19 C 0.6751(3) 0.4965(3) 0.62201(19) 0.0377(11) Uani 1 1 d . . . . .
H19A H 0.688996 0.466365 0.587776 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.668902 0.442574 0.648418 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.716963 0.542890 0.633246 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.3941(3) 0.5534(4) 0.67510(19) 0.0476(13) Uani 1 1 d . . . . .
H20A H 0.351835 0.602839 0.669812 0.071 Uiso 1 1 calc GR . . . .
H20B H 0.408087 0.550751 0.712717 0.071 Uiso 1 1 calc GR . . . .
H20C H 0.376430 0.486188 0.663458 0.071 Uiso 1 1 calc GR . . . .
C21 C 0.5211(3) 0.7863(3) 0.54296(19) 0.0394(11) Uani 1 1 d . . . . .
H21A H 0.551664 0.842287 0.558086 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.466094 0.807183 0.539208 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.542391 0.768540 0.508117 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.4083(3) 0.8101(4) 0.3352(2) 0.0502(14) Uani 1 1 d . . . . .
O4A O 0.6571(7) 0.8425(9) 0.6636(5) 0.067(4) Uiso 0.373(10) 1 d D . P A 1
C23A C 0.6963(11) 0.810(2) 0.7110(7) 0.128(10) Uiso 0.373(10) 1 d D . P A 1
H23A H 0.722305 0.868493 0.728472 0.154 Uiso 0.373(10) 1 calc R . P A 1
H23B H 0.736633 0.758385 0.702644 0.154 Uiso 0.373(10) 1 calc R . P A 1
C24A C 0.6325(9) 0.7653(15) 0.7470(7) 0.071(6) Uiso 0.373(10) 1 d D . P A 1
H24A H 0.633331 0.690138 0.745966 0.085 Uiso 0.373(10) 1 calc R . P A 1
H24B H 0.639310 0.788143 0.784027 0.085 Uiso 0.373(10) 1 calc R . P A 1
C25A C 0.5568(8) 0.8066(12) 0.7234(6) 0.051(4) Uiso 0.373(10) 1 d D . P A 1
H25A H 0.525096 0.841190 0.750909 0.061 Uiso 0.373(10) 1 calc R . P A 1
H25B H 0.525125 0.751088 0.707850 0.061 Uiso 0.373(10) 1 calc R . P A 1
C26A C 0.5825(8) 0.8821(11) 0.6805(6) 0.057(5) Uiso 0.373(10) 1 d D . P A 1
H26A H 0.544460 0.883632 0.650857 0.068 Uiso 0.373(10) 1 calc R . P A 1
H26B H 0.588141 0.951446 0.695144 0.068 Uiso 0.373(10) 1 calc R . P A 1
O4B O 0.6948(5) 0.8142(5) 0.6776(3) 0.073(2) Uiso 0.627(10) 1 d D . P A 2
C23B C 0.6814(5) 0.7334(6) 0.7134(3) 0.050(3) Uiso 0.627(10) 1 d D . P A 2
H23C H 0.722671 0.732259 0.741051 0.060 Uiso 0.627(10) 1 calc R . P A 2
H23D H 0.681983 0.667547 0.694541 0.060 Uiso 0.627(10) 1 calc R . P A 2
C24B C 0.6022(7) 0.7517(9) 0.7379(5) 0.082(4) Uiso 0.627(10) 1 d D . P A 2
H24C H 0.607063 0.761095 0.776689 0.098 Uiso 0.627(10) 1 calc R . P A 2
H24D H 0.566585 0.693815 0.731009 0.098 Uiso 0.627(10) 1 calc R . P A 2
C25B C 0.5710(6) 0.8484(9) 0.7118(5) 0.087(4) Uiso 0.627(10) 1 d D . P A 2
H25C H 0.530404 0.831833 0.685070 0.104 Uiso 0.627(10) 1 calc R . P A 2
H25D H 0.547828 0.894441 0.738551 0.104 Uiso 0.627(10) 1 calc R . P A 2
C26B C 0.6425(6) 0.8973(7) 0.6856(5) 0.076(3) Uiso 0.627(10) 1 d D . P A 2
H26C H 0.628131 0.929489 0.651587 0.091 Uiso 0.627(10) 1 calc R . P A 2
H26D H 0.666408 0.949070 0.709075 0.091 Uiso 0.627(10) 1 calc R . 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 Ag1 2.7812(7) 5_666 ?
Ag1 Se1 2.6284(5) . ?
Ag1 Se1 2.7125(5) 5_666 ?
Ag1 O1 2.303(3) . ?
Se1 C1 1.871(4) . ?
S1 O1 1.442(3) . ?
S1 O2 1.431(4) . ?
S1 O3 1.397(5) . ?
S1 C22 1.794(6) . ?
F1 C22 1.330(6) . ?
F2 C22 1.307(6) . ?
F3 C22 1.317(6) . ?
N1 C1 1.343(5) . ?
N1 C2 1.377(5) . ?
N1 C4 1.439(5) . ?
N2 C1 1.343(5) . ?
N2 C3 1.385(5) . ?
N2 C13 1.432(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.332(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 C9 1.385(6) . ?
C5 C6 1.380(6) . ?
C5 C10 1.501(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(6) . ?
C7 C8 1.373(6) . ?
C7 C11 1.503(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 C12 1.498(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(6) . ?
C13 C18 1.380(6) . ?
C14 C15 1.387(6) . ?
C14 C19 1.497(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(6) . ?
C16 C17 1.383(6) . ?
C16 C20 1.491(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(6) . ?
C18 C21 1.507(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O4A C23A 1.435(9) . ?
O4A C26A 1.436(8) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.535(9) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.519(9) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.535(9) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
O4B C23B 1.416(7) . ?
O4B C26B 1.425(8) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B C24B 1.502(8) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C24B C25B 1.529(8) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B C26B 1.528(8) . ?
C26B H26C 0.9900 . ?
C26B H26D 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
Se1 Ag1 Ag1 57.150(15) 5_666 5_666 ?
Se1 Ag1 Ag1 60.111(14) . 5_666 ?
Se1 Ag1 Se1 117.261(15) . 5_666 ?
O1 Ag1 Ag1 160.18(8) . 5_666 ?
O1 Ag1 Se1 108.38(7) . 5_666 ?
O1 Ag1 Se1 132.07(7) . . ?
Ag1 Se1 Ag1 62.739(15) . 5_666 ?
C1 Se1 Ag1 105.27(11) . . ?
C1 Se1 Ag1 105.67(12) . 5_666 ?
O1 S1 C22 103.2(2) . . ?
O2 S1 O1 113.2(2) . . ?
O2 S1 C22 102.4(3) . . ?
O3 S1 O1 114.9(2) . . ?
O3 S1 O2 116.5(4) . . ?
O3 S1 C22 104.3(3) . . ?
S1 O1 Ag1 117.75(17) . . ?
C1 N1 C2 109.3(3) . . ?
C1 N1 C4 124.3(3) . . ?
C2 N1 C4 126.3(3) . . ?
C1 N2 C3 109.1(3) . . ?
C1 N2 C13 125.3(3) . . ?
C3 N2 C13 125.6(3) . . ?
N1 C1 Se1 123.5(3) . . ?
N1 C1 N2 106.8(3) . . ?
N2 C1 Se1 129.6(3) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.5(4) . . ?
C3 C2 H2 126.2 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 N1 118.4(3) . . ?
C5 C4 C9 122.6(4) . . ?
C9 C4 N1 119.1(4) . . ?
C4 C5 C10 121.4(4) . . ?
C6 C5 C4 117.2(4) . . ?
C6 C5 C10 121.4(4) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C11 120.7(4) . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 C11 120.6(4) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.7(4) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 117.4(4) . . ?
C4 C9 C12 121.4(4) . . ?
C8 C9 C12 121.2(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 118.3(4) . . ?
C18 C13 N2 118.5(4) . . ?
C18 C13 C14 123.2(4) . . ?
C13 C14 C19 121.4(4) . . ?
C15 C14 C13 116.7(4) . . ?
C15 C14 C19 121.9(4) . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(4) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C20 120.7(4) . . ?
C17 C16 C15 118.0(4) . . ?
C17 C16 C20 121.3(4) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.1(4) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C17 117.4(4) . . ?
C13 C18 C21 122.0(4) . . ?
C17 C18 C21 120.6(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F1 C22 S1 110.0(4) . . ?
F2 C22 S1 111.7(4) . . ?
F2 C22 F1 107.9(5) . . ?
F2 C22 F3 108.1(4) . . ?
F3 C22 S1 110.9(4) . . ?
F3 C22 F1 108.1(5) . . ?
C23A O4A C26A 105.8(14) . . ?
O4A C23A H23A 110.5 . . ?
O4A C23A H23B 110.5 . . ?
O4A C23A C24A 106.2(14) . . ?
H23A C23A H23B 108.7 . . ?
C24A C23A H23A 110.5 . . ?
C24A C23A H23B 110.5 . . ?
C23A C24A H24A 111.1 . . ?
C23A C24A H24B 111.1 . . ?
H24A C24A H24B 109.1 . . ?
C25A C24A C23A 103.3(14) . . ?
C25A C24A H24A 111.1 . . ?
C25A C24A H24B 111.1 . . ?
C24A C25A H25A 110.6 . . ?
C24A C25A H25B 110.6 . . ?
C24A C25A C26A 105.5(12) . . ?
H25A C25A H25B 108.8 . . ?
C26A C25A H25A 110.6 . . ?
C26A C25A H25B 110.6 . . ?
O4A C26A C25A 103.1(10) . . ?
O4A C26A H26A 111.1 . . ?
O4A C26A H26B 111.1 . . ?
C25A C26A H26A 111.1 . . ?
C25A C26A H26B 111.1 . . ?
H26A C26A H26B 109.1 . . ?
C23B O4B C26B 112.6(7) . . ?
O4B C23B H23C 110.4 . . ?
O4B C23B H23D 110.4 . . ?
O4B C23B C24B 106.7(7) . . ?
H23C C23B H23D 108.6 . . ?
C24B C23B H23C 110.4 . . ?
C24B C23B H23D 110.4 . . ?
C23B C24B H24C 110.6 . . ?
C23B C24B H24D 110.6 . . ?
C23B C24B C25B 105.5(8) . . ?
H24C C24B H24D 108.8 . . ?
C25B C24B H24C 110.6 . . ?
C25B C24B H24D 110.6 . . ?
C24B C25B H25C 110.7 . . ?
C24B C25B H25D 110.7 . . ?
H25C C25B H25D 108.8 . . ?
C26B C25B C24B 105.1(9) . . ?
C26B C25B H25C 110.7 . . ?
C26B C25B H25D 110.7 . . ?
O4B C26B C25B 103.6(8) . . ?
O4B C26B H26C 111.0 . . ?
O4B C26B H26D 111.0 . . ?
C25B C26B H26C 111.0 . . ?
C25B C26B H26D 111.0 . . ?
H26C C26B H26D 109.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jsr012_0ma
_database_code_depnum_ccdc_archive 'CCDC 1583882'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_audit_creation_date             2017-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Ag3 N7 O9 Se2, C H4 O'
_chemical_formula_sum            'C43 H52 Ag3 N7 O10 Se2'
_chemical_formula_weight         1308.44
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   31.152(4)
_cell_length_b                   8.5271(12)
_cell_length_c                   18.229(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4842.3(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.96
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.487
_shelx_estimated_absorpt_T_min   0.326
_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5179
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0772 before and 0.0509 after correction. The Ratio of minimum to maximum transmission is 0.6939. 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    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.477
_exptl_crystal_size_min          0.304
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            67597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.221
_diffrn_reflns_theta_min         2.234
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                16692
_reflns_number_total             18083
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 7329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0004(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         18083
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.152
_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)+(0.0211P)²+4.0527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.701(6)
 0.299(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24),
 C27(H27), C29(H29), C36(H36), C38(H38)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.37548(2) 0.92238(4) 0.49622(2) 0.02742(7) Uani 1 1 d . . . . .
Ag2 Ag 0.30614(2) 0.62270(4) 0.47807(2) 0.03214(7) Uani 1 1 d . . . . .
Ag3 Ag 0.45056(2) 0.58132(4) 0.52092(2) 0.03503(8) Uani 1 1 d . . . . .
Se1 Se 0.44830(2) 0.87241(4) 0.55108(2) 0.01715(7) Uani 1 1 d . . . . .
Se2 Se 0.29984(2) 0.91366(5) 0.44932(2) 0.01806(7) Uani 1 1 d . . . . .
O1 O 0.25535(10) 0.5448(4) 0.57389(17) 0.0322(7) Uani 1 1 d . . . . .
O2 O 0.18632(12) 0.5050(6) 0.5707(2) 0.0494(11) Uani 1 1 d . . . . .
O3 O 0.22120(13) 0.5528(5) 0.47116(18) 0.0454(9) Uani 1 1 d . . . . .
O4 O 0.37548(11) 0.4967(4) 0.5163(2) 0.0377(7) Uani 1 1 d . . . . .
O5 O 0.32949(11) 0.3523(4) 0.45959(18) 0.0347(7) Uani 1 1 d . . . . .
O6 O 0.39065(10) 0.2541(4) 0.49637(19) 0.0298(6) Uani 1 1 d . . . . .
O7 O 0.49055(13) 0.3489(4) 0.5423(2) 0.0400(8) Uani 1 1 d . . . . .
O8 O 0.48006(13) 0.3948(5) 0.4272(2) 0.0432(9) Uani 1 1 d . . . . .
O9 O 0.51517(12) 0.1874(4) 0.4608(2) 0.0403(8) Uani 1 1 d . . . . .
N1 N 0.47164(9) 0.8213(4) 0.70083(16) 0.0163(5) Uani 1 1 d . . . . .
N2 N 0.40639(9) 0.9079(4) 0.69429(16) 0.0161(5) Uani 1 1 d . . . . .
N3 N 0.33864(10) 0.9088(4) 0.30216(16) 0.0189(6) Uani 1 1 d . . . . .
N4 N 0.27060(10) 0.9584(4) 0.30322(17) 0.0185(6) Uani 1 1 d . . . . .
N5 N 0.22014(11) 0.5350(5) 0.53899(17) 0.0250(7) Uani 1 1 d . . . . .
N6 N 0.36508(11) 0.3650(4) 0.49020(19) 0.0266(7) Uani 1 1 d . . . . .
N7 N 0.49553(11) 0.3090(4) 0.4765(2) 0.0269(7) Uani 1 1 d . . . . .
C1 C 0.44045(10) 0.8658(4) 0.65320(19) 0.0151(6) Uani 1 1 d . . . . .
C2 C 0.41573(12) 0.8887(5) 0.7681(2) 0.0206(7) Uani 1 1 d . . . . .
H2 H 0.397074 0.909797 0.808150 0.025 Uiso 1 1 calc R . . . .
C3 C 0.45647(12) 0.8342(5) 0.77234(19) 0.0194(7) Uani 1 1 d . . . . .
H3 H 0.471786 0.809359 0.815879 0.023 Uiso 1 1 calc R . . . .
C4 C 0.36510(11) 0.9629(4) 0.66769(18) 0.0163(6) Uani 1 1 d . . . . .
C5 C 0.35994(11) 1.1230(4) 0.6548(2) 0.0185(6) Uani 1 1 d . . . . .
C6 C 0.31986(12) 1.1723(5) 0.6295(2) 0.0212(7) Uani 1 1 d . . . . .
H6 H 0.315455 1.280452 0.619530 0.025 Uiso 1 1 calc R . . . .
C7 C 0.28625(12) 1.0681(5) 0.6185(2) 0.0214(7) Uani 1 1 d . . . . .
C8 C 0.29243(12) 0.9106(5) 0.6330(2) 0.0210(7) Uani 1 1 d . . . . .
H8 H 0.269274 0.839583 0.626237 0.025 Uiso 1 1 calc R . . . .
C9 C 0.33239(11) 0.8529(4) 0.65781(18) 0.0176(6) Uani 1 1 d . . . . .
C10 C 0.39589(13) 1.2377(5) 0.6691(2) 0.0253(8) Uani 1 1 d . . . . .
H10A H 0.404617 1.231110 0.720624 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.385998 1.344357 0.658266 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.420404 1.212218 0.637550 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.24318(13) 1.1261(6) 0.5906(3) 0.0328(9) Uani 1 1 d . . . . .
H11A H 0.225757 1.162164 0.632029 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.228284 1.040445 0.565345 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.247701 1.213121 0.556315 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.33982(13) 0.6819(5) 0.6721(2) 0.0243(7) Uani 1 1 d . . . . .
H12A H 0.363504 0.644518 0.641321 0.036 Uiso 1 1 calc GR . . . .
H12B H 0.313709 0.622903 0.660382 0.036 Uiso 1 1 calc GR . . . .
H12C H 0.347112 0.666513 0.723884 0.036 Uiso 1 1 calc GR . . . .
C13 C 0.51344(11) 0.7667(4) 0.67942(18) 0.0168(6) Uani 1 1 d . . . . .
C14 C 0.54453(12) 0.8753(5) 0.6576(2) 0.0199(7) Uani 1 1 d . . . . .
C15 C 0.58391(12) 0.8161(6) 0.6341(2) 0.0267(8) Uani 1 1 d . . . . .
H15 H 0.605437 0.887339 0.618252 0.032 Uiso 1 1 calc R . . . .
C16 C 0.59276(13) 0.6565(6) 0.6330(2) 0.0301(9) Uani 1 1 d . . . . .
C17 C 0.56092(14) 0.5527(5) 0.6557(2) 0.0266(8) Uani 1 1 d . . . . .
H17 H 0.566574 0.443246 0.654892 0.032 Uiso 1 1 calc R . . . .
C18 C 0.52104(12) 0.6054(5) 0.6796(2) 0.0207(7) Uani 1 1 d . . . . .
C19 C 0.53617(14) 1.0493(5) 0.6575(2) 0.0265(8) Uani 1 1 d . . . . .
H19A H 0.523248 1.079769 0.610602 0.040 Uiso 1 1 calc GR . . . .
H19B H 0.563311 1.105578 0.664209 0.040 Uiso 1 1 calc GR . . . .
H19C H 0.516517 1.075625 0.697614 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.63619(16) 0.5983(8) 0.6072(3) 0.0445(13) Uani 1 1 d . . . . .
H20A H 0.641968 0.638775 0.557907 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.636174 0.483415 0.606153 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.658500 0.635128 0.641010 0.067 Uiso 1 1 calc GR . . . .
C21 C 0.48671(14) 0.4913(5) 0.7046(3) 0.0284(8) Uani 1 1 d . . . . .
H21A H 0.484449 0.494323 0.758251 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.494389 0.384983 0.688950 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.459085 0.520705 0.682910 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.30422(11) 0.9236(4) 0.34680(19) 0.0162(6) Uani 1 1 d . . . . .
C23 C 0.28357(13) 0.9662(5) 0.2307(2) 0.0245(7) Uani 1 1 d . . . . .
H23 H 0.265959 0.988938 0.189547 0.029 Uiso 1 1 calc R . . . .
C24 C 0.32621(13) 0.9352(5) 0.2298(2) 0.0244(7) Uani 1 1 d . . . . .
H24 H 0.344215 0.931942 0.187761 0.029 Uiso 1 1 calc R . . . .
C25 C 0.38209(11) 0.8737(4) 0.32368(19) 0.0178(6) Uani 1 1 d . . . . .
C26 C 0.39481(12) 0.7165(4) 0.32431(19) 0.0185(6) Uani 1 1 d . . . . .
C27 C 0.43738(12) 0.6854(5) 0.3428(2) 0.0227(7) Uani 1 1 d . . . . .
H27 H 0.447184 0.579865 0.343041 0.027 Uiso 1 1 calc R . . . .
C28 C 0.46588(12) 0.8050(5) 0.3608(2) 0.0240(7) Uani 1 1 d . . . . .
C29 C 0.45158(12) 0.9604(5) 0.3598(2) 0.0229(7) Uani 1 1 d . . . . .
H29 H 0.470817 1.041956 0.373161 0.028 Uiso 1 1 calc R . . . .
C30 C 0.40973(12) 0.9981(4) 0.33953(19) 0.0194(6) Uani 1 1 d . . . . .
C31 C 0.36397(14) 0.5861(5) 0.3062(3) 0.0277(8) Uani 1 1 d . . . . .
H31A H 0.343550 0.572949 0.346580 0.042 Uiso 1 1 calc GR . . . .
H31B H 0.379966 0.488342 0.298958 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.348347 0.612181 0.261121 0.042 Uiso 1 1 calc GR . . . .
C32 C 0.51206(13) 0.7688(7) 0.3803(3) 0.0345(10) Uani 1 1 d . . . . .
H32A H 0.514527 0.658469 0.394750 0.052 Uiso 1 1 calc GR . . . .
H32B H 0.521155 0.835884 0.421045 0.052 Uiso 1 1 calc GR . . . .
H32C H 0.530406 0.788540 0.337577 0.052 Uiso 1 1 calc GR . . . .
C33 C 0.39507(16) 1.1664(5) 0.3322(2) 0.0268(8) Uani 1 1 d . . . . .
H33A H 0.391022 1.191769 0.280239 0.040 Uiso 1 1 calc GR . . . .
H33B H 0.416821 1.236247 0.353249 0.040 Uiso 1 1 calc GR . . . .
H33C H 0.367874 1.180372 0.358431 0.040 Uiso 1 1 calc GR . . . .
C34 C 0.22720(11) 0.9792(5) 0.32911(19) 0.0188(6) Uani 1 1 d . . . . .
C35 C 0.20035(13) 0.8489(5) 0.3313(2) 0.0215(7) Uani 1 1 d . . . . .
C36 C 0.15888(13) 0.8718(5) 0.3571(3) 0.0283(8) Uani 1 1 d . . . . .
H36 H 0.139695 0.785219 0.358387 0.034 Uiso 1 1 calc R . . . .
C37 C 0.14461(13) 1.0170(6) 0.3810(3) 0.0306(9) Uani 1 1 d . . . . .
C38 C 0.17257(13) 1.1436(5) 0.3779(3) 0.0282(8) Uani 1 1 d . . . . .
H38 H 0.163015 1.243386 0.394343 0.034 Uiso 1 1 calc R . . . .
C39 C 0.21420(12) 1.1280(5) 0.3515(2) 0.0227(7) Uani 1 1 d . . . . .
C40 C 0.21672(14) 0.6896(5) 0.3089(2) 0.0259(8) Uani 1 1 d . . . . .
H40A H 0.227459 0.694366 0.258401 0.039 Uiso 1 1 calc GR . . . .
H40B H 0.193325 0.613087 0.311870 0.039 Uiso 1 1 calc GR . . . .
H40C H 0.240034 0.657913 0.341796 0.039 Uiso 1 1 calc GR . . . .
C41 C 0.09936(16) 1.0381(8) 0.4100(4) 0.0489(14) Uani 1 1 d . . . . .
H41A H 0.079217 1.043312 0.368805 0.073 Uiso 1 1 calc GR . . . .
H41B H 0.097722 1.135534 0.438419 0.073 Uiso 1 1 calc GR . . . .
H41C H 0.091909 0.949187 0.441594 0.073 Uiso 1 1 calc GR . . . .
C42 C 0.24425(15) 1.2660(5) 0.3470(3) 0.0348(10) Uani 1 1 d . . . . .
H42A H 0.270061 1.244311 0.376037 0.052 Uiso 1 1 calc GR . . . .
H42B H 0.229909 1.359556 0.366419 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.252323 1.284022 0.295768 0.052 Uiso 1 1 calc GR . . . .
O10 O 0.13763(11) 0.5072(4) 0.40943(19) 0.0317(7) Uani 1 1 d . . . . .
H10 H 0.157(4) 0.540(14) 0.447(6) 0.11(4) Uiso 1 1 d . . . . .
C43 C 0.10448(18) 0.4997(9) 0.4605(3) 0.0472(14) Uani 1 1 d . . . . .
H43A H 0.078405 0.460780 0.436519 0.071 Uiso 1 1 calc GR . . . .
H43B H 0.099126 0.604500 0.480490 0.071 Uiso 1 1 calc GR . . . .
H43C H 0.112574 0.428388 0.500298 0.071 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 3.3626(6) . ?
Ag1 Se1 2.5155(5) . ?
Ag1 Se2 2.5080(5) . ?
Ag2 Se2 2.5434(6) . ?
Ag2 O1 2.449(3) . ?
Ag2 O4 2.511(4) . ?
Ag2 O5 2.441(4) . ?
Ag3 Se1 2.5433(6) . ?
Ag3 O4 2.449(3) . ?
Ag3 O7 2.373(4) . ?
Ag3 O8 2.509(5) . ?
Se1 C1 1.878(3) . ?
Se2 C22 1.876(4) . ?
O1 N5 1.271(5) . ?
O2 N5 1.228(5) . ?
O3 N5 1.246(4) . ?
O4 N6 1.263(5) . ?
O5 N6 1.246(5) . ?
O6 N6 1.242(5) . ?
O7 N7 1.257(5) . ?
O8 N7 1.256(5) . ?
O9 N7 1.237(5) . ?
N1 C1 1.357(4) . ?
N1 C3 1.391(4) . ?
N1 C13 1.437(4) . ?
N2 C1 1.348(4) . ?
N2 C2 1.387(5) . ?
N2 C4 1.452(4) . ?
N3 C22 1.352(5) . ?
N3 C24 1.393(5) . ?
N3 C25 1.441(5) . ?
N4 C22 1.348(4) . ?
N4 C23 1.383(5) . ?
N4 C34 1.443(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.354(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(5) . ?
C4 C9 1.397(5) . ?
C5 C6 1.396(5) . ?
C5 C10 1.510(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(6) . ?
C7 C8 1.383(6) . ?
C7 C11 1.518(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(5) . ?
C9 C12 1.499(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(5) . ?
C13 C18 1.396(5) . ?
C14 C15 1.394(6) . ?
C14 C19 1.506(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(7) . ?
C16 C17 1.392(7) . ?
C16 C20 1.516(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(6) . ?
C18 C21 1.516(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.354(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(5) . ?
C25 C30 1.396(5) . ?
C26 C27 1.394(5) . ?
C26 C31 1.506(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(6) . ?
C28 C29 1.398(6) . ?
C28 C32 1.513(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C30 C33 1.512(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.391(6) . ?
C34 C39 1.393(5) . ?
C35 C36 1.388(6) . ?
C35 C40 1.507(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(7) . ?
C37 C38 1.388(7) . ?
C37 C41 1.516(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(6) . ?
C39 C42 1.506(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O10 H10 0.95(11) . ?
O10 C43 1.391(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ag1 Ag2 119.324(17) . . ?
Se2 Ag1 Ag2 48.718(13) . . ?
Se2 Ag1 Se1 167.92(2) . . ?
Se2 Ag2 Ag1 47.817(13) . . ?
O1 Ag2 Ag1 123.44(8) . . ?
O1 Ag2 Se2 111.20(9) . . ?
O1 Ag2 O4 103.98(12) . . ?
O4 Ag2 Ag1 75.23(8) . . ?
O4 Ag2 Se2 122.74(8) . . ?
O5 Ag2 Ag1 122.68(8) . . ?
O5 Ag2 Se2 156.34(8) . . ?
O5 Ag2 O1 92.00(12) . . ?
O5 Ag2 O4 51.54(11) . . ?
O4 Ag3 Se1 105.57(7) . . ?
O4 Ag3 O8 98.05(12) . . ?
O7 Ag3 Se1 142.56(9) . . ?
O7 Ag3 O4 105.12(13) . . ?
O7 Ag3 O8 52.44(12) . . ?
O8 Ag3 Se1 140.90(9) . . ?
Ag1 Se1 Ag3 95.985(17) . . ?
C1 Se1 Ag1 106.36(10) . . ?
C1 Se1 Ag3 100.88(11) . . ?
Ag1 Se2 Ag2 83.465(16) . . ?
C22 Se2 Ag1 105.65(11) . . ?
C22 Se2 Ag2 104.10(11) . . ?
N5 O1 Ag2 102.6(2) . . ?
Ag3 O4 Ag2 134.83(15) . . ?
N6 O4 Ag2 93.1(2) . . ?
N6 O4 Ag3 121.3(3) . . ?
N6 O5 Ag2 97.0(2) . . ?
N7 O7 Ag3 97.7(3) . . ?
N7 O8 Ag3 91.3(3) . . ?
C1 N1 C3 109.5(3) . . ?
C1 N1 C13 124.4(3) . . ?
C3 N1 C13 126.0(3) . . ?
C1 N2 C2 110.0(3) . . ?
C1 N2 C4 126.7(3) . . ?
C2 N2 C4 123.2(3) . . ?
C22 N3 C24 109.5(3) . . ?
C22 N3 C25 126.9(3) . . ?
C24 N3 C25 123.5(3) . . ?
C22 N4 C23 110.3(3) . . ?
C22 N4 C34 124.2(3) . . ?
C23 N4 C34 125.5(3) . . ?
O2 N5 O1 121.2(3) . . ?
O2 N5 O3 121.0(4) . . ?
O3 N5 O1 117.8(4) . . ?
O5 N6 O4 118.3(4) . . ?
O6 N6 O4 118.6(4) . . ?
O6 N6 O5 123.0(4) . . ?
O8 N7 O7 118.6(4) . . ?
O9 N7 O7 120.6(4) . . ?
O9 N7 O8 120.8(4) . . ?
N1 C1 Se1 123.3(3) . . ?
N2 C1 Se1 130.2(2) . . ?
N2 C1 N1 106.4(3) . . ?
N2 C2 H2 126.5 . . ?
C3 C2 N2 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N1 C3 H3 126.5 . . ?
C2 C3 N1 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
C5 C4 N2 118.3(3) . . ?
C5 C4 C9 123.5(3) . . ?
C9 C4 N2 118.2(3) . . ?
C4 C5 C6 117.0(3) . . ?
C4 C5 C10 121.3(3) . . ?
C6 C5 C10 121.7(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C11 120.5(4) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 C11 120.2(4) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(4) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 116.7(3) . . ?
C4 C9 C12 121.2(3) . . ?
C8 C9 C12 122.0(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 119.4(3) . . ?
C18 C13 N1 118.2(3) . . ?
C18 C13 C14 122.4(3) . . ?
C13 C14 C19 122.2(3) . . ?
C15 C14 C13 117.2(4) . . ?
C15 C14 C19 120.6(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.3(4) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 118.5(4) . . ?
C15 C16 C20 120.2(4) . . ?
C17 C16 C20 121.3(5) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C21 120.9(3) . . ?
C17 C18 C13 117.9(4) . . ?
C17 C18 C21 121.1(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 Se2 130.8(3) . . ?
N4 C22 Se2 122.7(3) . . ?
N4 C22 N3 106.4(3) . . ?
N4 C23 H23 126.6 . . ?
C24 C23 N4 106.8(3) . . ?
C24 C23 H23 126.6 . . ?
N3 C24 H24 126.5 . . ?
C23 C24 N3 107.0(3) . . ?
C23 C24 H24 126.5 . . ?
C26 C25 N3 117.9(3) . . ?
C30 C25 N3 118.5(3) . . ?
C30 C25 C26 123.5(3) . . ?
C25 C26 C31 121.7(3) . . ?
C27 C26 C25 117.0(4) . . ?
C27 C26 C31 121.3(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 C32 120.8(4) . . ?
C29 C28 C32 120.0(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C33 121.1(4) . . ?
C29 C30 C25 117.2(4) . . ?
C29 C30 C33 121.7(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 N4 118.3(3) . . ?
C35 C34 C39 123.0(4) . . ?
C39 C34 N4 118.7(3) . . ?
C34 C35 C40 120.5(4) . . ?
C36 C35 C34 117.2(4) . . ?
C36 C35 C40 122.2(4) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.0(4) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 C41 120.9(4) . . ?
C38 C37 C41 120.3(4) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.7(4) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C42 121.0(4) . . ?
C38 C39 C34 117.4(4) . . ?
C38 C39 C42 121.6(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O10 H10 90(7) . . ?
O10 C43 H43A 109.5 . . ?
O10 C43 H43B 109.5 . . ?
O10 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.701(6)
2 0.299(6)
####################################################################### 
# 
# 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_jsr013_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1583884'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_audit_creation_date             2017-09-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Ag N4 Se2, Ag N2 O6'
_chemical_formula_sum            'C54 H72 Ag2 N6 O6 Se2'
_chemical_formula_weight         1274.83
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.6429(15)
_cell_length_b                   12.6491(10)
_cell_length_c                   29.964(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.126(4)
_cell_angle_gamma                90
_cell_volume                     6669.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9529
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.557
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.3345
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0679 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.4482. 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    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.313
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65763
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.726
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7726
_reflns_number_total             10178
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         10178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.036
_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)+(0.0314P)²+9.8867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0846
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C13(H13), C10(H10), C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C8(H8), C20(H20), C6(H6), C7(H7), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C14(H14A,H14B,
 H14C), C24(H24A,H24B,H24C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C15(H15A,
 H15B,H15C)
;
_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 0.250000 0.750000 0.500000 0.02892(6) Uani 1 2 d S T P . .
Se1 Se 0.30781(2) 0.63329(2) 0.44551(2) 0.03088(6) Uani 1 1 d . . . . .
Ag2 Ag 0.500000 0.52048(3) 0.250000 0.07035(12) Uani 1 2 d S T P . .
N1 N 0.21809(10) 0.75334(13) 0.37670(5) 0.0241(3) Uani 1 1 d . . . . .
N2 N 0.29857(10) 0.64479(13) 0.35082(5) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.38075(11) 0.61597(14) 0.24201(6) 0.0443(4) Uani 1 1 d . . . . .
O2 O 0.38148(11) 0.45406(15) 0.21974(7) 0.0482(5) Uani 1 1 d . . . . .
O3 O 0.27528(11) 0.54027(19) 0.21956(7) 0.0548(5) Uani 1 1 d . . . . .
C4 C 0.35778(12) 0.56693(16) 0.34834(6) 0.0249(4) Uani 1 1 d . . . . .
N3 N 0.34454(12) 0.53759(17) 0.22675(6) 0.0361(4) Uani 1 1 d . . . . .
C3 C 0.26254(12) 0.69691(16) 0.31427(6) 0.0261(4) Uani 1 1 d . . . . .
H3 H 0.271747 0.686845 0.283712 0.031 Uiso 1 1 calc R . . . .
C1 C 0.27167(12) 0.68085(15) 0.38903(6) 0.0230(4) Uani 1 1 d . . . . .
C9 C 0.43277(13) 0.60043(18) 0.35566(7) 0.0301(4) Uani 1 1 d . . . . .
C16 C 0.17216(12) 0.81269(17) 0.40587(7) 0.0273(4) Uani 1 1 d . . . . .
C2 C 0.21242(13) 0.76396(17) 0.33036(7) 0.0281(4) Uani 1 1 d . . . . .
H2 H 0.179204 0.810130 0.313303 0.034 Uiso 1 1 calc R . . . .
C25 C 0.25767(15) 0.97183(18) 0.39334(8) 0.0362(5) Uani 1 1 d . . . . .
H25 H 0.263741 0.938462 0.363551 0.043 Uiso 1 1 calc R . . . .
C21 C 0.19020(13) 0.91952(18) 0.41318(7) 0.0307(5) Uani 1 1 d . . . . .
C13 C 0.45440(14) 0.7150(2) 0.36488(8) 0.0361(5) Uani 1 1 d . . . . .
H13 H 0.406646 0.754760 0.369554 0.043 Uiso 1 1 calc R . . . .
C5 C 0.33620(14) 0.46276(17) 0.33717(7) 0.0299(4) Uani 1 1 d . . . . .
C17 C 0.11097(13) 0.76176(19) 0.42356(7) 0.0336(5) Uani 1 1 d . . . . .
C8 C 0.48912(15) 0.5238(2) 0.35274(8) 0.0412(6) Uani 1 1 d . . . . .
H8 H 0.541106 0.543076 0.357540 0.049 Uiso 1 1 calc R . . . .
C10 C 0.25393(15) 0.43139(18) 0.32660(8) 0.0360(5) Uani 1 1 d . . . . .
H10 H 0.226658 0.494137 0.312969 0.043 Uiso 1 1 calc R . . . .
C20 C 0.14362(15) 0.9755(2) 0.44056(8) 0.0408(6) Uani 1 1 d . . . . .
H20 H 0.153817 1.048063 0.446652 0.049 Uiso 1 1 calc R . . . .
C6 C 0.39549(17) 0.39023(18) 0.33549(8) 0.0407(6) Uani 1 1 d . . . . .
H6 H 0.383930 0.318246 0.329019 0.049 Uiso 1 1 calc R . . . .
C22 C 0.09112(15) 0.6466(2) 0.41321(9) 0.0414(6) Uani 1 1 d . . . . .
H22 H 0.138467 0.610824 0.404575 0.050 Uiso 1 1 calc R . . . .
C7 C 0.46993(17) 0.4201(2) 0.34293(9) 0.0450(6) Uani 1 1 d . . . . .
H7 H 0.508939 0.368772 0.341321 0.054 Uiso 1 1 calc R . . . .
C18 C 0.06695(15) 0.8224(3) 0.45057(8) 0.0452(6) Uani 1 1 d . . . . .
H18 H 0.024939 0.790645 0.463524 0.054 Uiso 1 1 calc R . . . .
C27 C 0.33058(16) 0.9507(2) 0.42290(10) 0.0462(6) Uani 1 1 d . . . . .
H27A H 0.325888 0.981385 0.452600 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.373861 0.982821 0.409263 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.338646 0.874229 0.425752 0.069 Uiso 1 1 calc GR . . . .
C19 C 0.08299(16) 0.9273(2) 0.45893(8) 0.0475(7) Uani 1 1 d . . . . .
H19 H 0.052041 0.966877 0.477516 0.057 Uiso 1 1 calc R . . . .
C12 C 0.21590(19) 0.4027(2) 0.36948(10) 0.0536(8) Uani 1 1 d . . . . .
H12A H 0.238005 0.337063 0.381946 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.161233 0.392959 0.362478 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.224187 0.459836 0.391386 0.080 Uiso 1 1 calc GR . . . .
C26 C 0.24723(19) 1.0905(2) 0.38583(10) 0.0506(7) Uani 1 1 d . . . . .
H26A H 0.198507 1.103468 0.368911 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.288656 1.117547 0.368953 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.247841 1.126507 0.414802 0.076 Uiso 1 1 calc GR . . . .
C14 C 0.50739(19) 0.7272(3) 0.40736(11) 0.0614(9) Uani 1 1 d . . . . .
H14A H 0.484387 0.693296 0.432518 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.515340 0.802458 0.413868 0.092 Uiso 1 1 calc GR . . . .
H14C H 0.556319 0.693604 0.402887 0.092 Uiso 1 1 calc GR . . . .
C24 C 0.0329(2) 0.6377(3) 0.37409(11) 0.0685(10) Uani 1 1 d . . . . .
H24A H -0.014711 0.670699 0.381770 0.103 Uiso 1 1 calc GR . . . .
H24B H 0.023803 0.562914 0.366953 0.103 Uiso 1 1 calc GR . . . .
H24C H 0.051657 0.673596 0.348087 0.103 Uiso 1 1 calc GR . . . .
C11 C 0.2438(2) 0.3399(2) 0.29324(9) 0.0527(7) Uani 1 1 d . . . . .
H11A H 0.268815 0.357458 0.266037 0.079 Uiso 1 1 calc GR . . . .
H11B H 0.189487 0.328067 0.285657 0.079 Uiso 1 1 calc GR . . . .
H11C H 0.266551 0.275670 0.306668 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.0638(2) 0.5877(3) 0.45310(12) 0.0745(11) Uani 1 1 d . . . . .
H23A H 0.100923 0.596271 0.478801 0.112 Uiso 1 1 calc GR . . . .
H23B H 0.058320 0.512423 0.445793 0.112 Uiso 1 1 calc GR . . . .
H23C H 0.014664 0.616263 0.460484 0.112 Uiso 1 1 calc GR . . . .
C15 C 0.4894(3) 0.7633(3) 0.32448(12) 0.0746(11) Uani 1 1 d . . . . .
H15A H 0.537434 0.727546 0.319757 0.112 Uiso 1 1 calc GR . . . .
H15B H 0.498881 0.838700 0.329875 0.112 Uiso 1 1 calc GR . . . .
H15C H 0.454296 0.754644 0.297857 0.112 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Se1 2.4749(2) 7_566 ?
Ag1 Se1 2.4750(2) . ?
Se1 C1 1.8647(19) . ?
Ag2 O1 2.423(2) . ?
Ag2 O1 2.423(2) 2_655 ?
Ag2 O2 2.3723(19) 2_655 ?
Ag2 O2 2.3722(19) . ?
N1 C1 1.349(3) . ?
N1 C16 1.444(3) . ?
N1 C2 1.391(2) . ?
N2 C4 1.442(3) . ?
N2 C3 1.392(2) . ?
N2 C1 1.350(2) . ?
O1 N3 1.248(3) . ?
O2 N3 1.267(3) . ?
O3 N3 1.226(3) . ?
C4 C9 1.391(3) . ?
C4 C5 1.405(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.340(3) . ?
C9 C13 1.518(3) . ?
C9 C8 1.396(3) . ?
C16 C21 1.402(3) . ?
C16 C17 1.394(3) . ?
C2 H2 0.9500 . ?
C25 H25 1.0000 . ?
C25 C21 1.520(4) . ?
C25 C27 1.532(4) . ?
C25 C26 1.526(3) . ?
C21 C20 1.395(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.532(4) . ?
C13 C15 1.525(4) . ?
C5 C10 1.516(4) . ?
C5 C6 1.395(3) . ?
C17 C22 1.525(4) . ?
C17 C18 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.380(4) . ?
C10 H10 1.0000 . ?
C10 C12 1.535(4) . ?
C10 C11 1.531(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(4) . ?
C22 H22 1.0000 . ?
C22 C24 1.507(4) . ?
C22 C23 1.516(4) . ?
C7 H7 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.376(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19 H19 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ag1 Se1 180.0 7_566 . ?
C1 Se1 Ag1 106.03(6) . . ?
O1 Ag2 O1 120.19(9) 2_655 . ?
O2 Ag2 O1 161.73(7) . 2_655 ?
O2 Ag2 O1 161.73(7) 2_655 . ?
O2 Ag2 O1 53.38(6) 2_655 2_655 ?
O2 Ag2 O1 53.38(6) . . ?
O2 Ag2 O2 138.52(10) . 2_655 ?
C1 N1 C16 126.86(16) . . ?
C1 N1 C2 109.72(16) . . ?
C2 N1 C16 123.41(17) . . ?
C3 N2 C4 125.07(16) . . ?
C1 N2 C4 125.10(16) . . ?
C1 N2 C3 109.79(16) . . ?
N3 O1 Ag2 93.33(14) . . ?
N3 O2 Ag2 95.22(14) . . ?
C9 C4 N2 117.92(18) . . ?
C9 C4 C5 124.1(2) . . ?
C5 C4 N2 117.90(19) . . ?
O1 N3 O2 117.9(2) . . ?
O3 N3 O1 121.3(2) . . ?
O3 N3 O2 120.8(2) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.02(17) . . ?
C2 C3 H3 126.5 . . ?
N1 C1 Se1 130.91(14) . . ?
N1 C1 N2 106.23(16) . . ?
N2 C1 Se1 122.86(14) . . ?
C4 C9 C13 122.9(2) . . ?
C4 C9 C8 116.9(2) . . ?
C8 C9 C13 120.2(2) . . ?
C21 C16 N1 117.68(19) . . ?
C17 C16 N1 118.26(19) . . ?
C17 C16 C21 124.0(2) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.22(17) . . ?
C3 C2 H2 126.4 . . ?
C21 C25 H25 107.6 . . ?
C21 C25 C27 110.3(2) . . ?
C21 C25 C26 113.3(2) . . ?
C27 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C26 C25 C27 110.1(2) . . ?
C16 C21 C25 122.26(19) . . ?
C20 C21 C16 116.4(2) . . ?
C20 C21 C25 121.3(2) . . ?
C9 C13 H13 107.6 . . ?
C9 C13 C14 112.2(2) . . ?
C9 C13 C15 110.4(2) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 111.2(3) . . ?
C4 C5 C10 122.3(2) . . ?
C6 C5 C4 115.7(2) . . ?
C6 C5 C10 122.0(2) . . ?
C16 C17 C22 122.5(2) . . ?
C18 C17 C16 116.5(2) . . ?
C18 C17 C22 121.0(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C12 110.9(2) . . ?
C5 C10 C11 113.5(2) . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 109.3(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 H6 119.2 . . ?
C17 C22 H22 107.5 . . ?
C24 C22 C17 111.3(2) . . ?
C24 C22 H22 107.5 . . ?
C24 C22 C23 109.8(3) . . ?
C23 C22 C17 113.0(2) . . ?
C23 C22 H22 107.5 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jsr010_0ma_sq
_database_code_depnum_ccdc_archive 'CCDC 1583885'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2017-12-29 downloaded from the CCDC.
;
_audit_creation_date             2017-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H72 Ag N4 Se2, C F3 O3 S'
_chemical_formula_sum            'C55 H72 Ag F3 N4 O3 S Se2'
_chemical_formula_weight         1192.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.3769(15)
_cell_length_b                   16.6884(12)
_cell_length_c                   20.722(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.124(3)
_cell_angle_gamma                90
_cell_volume                     6115.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9076
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.69
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_correction_T_min  0.5010
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0574 before and 0.0467 after correction. The Ratio of minimum to maximum transmission is 0.7971. 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    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.339
_exptl_crystal_size_min          0.196
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            132559
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.668
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5719
_reflns_number_total             6222
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.299
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.299
_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)+39.1111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: S1(0.5) O3(0.5) O1(0.5) F2(0.5) O2(0.5) F3(0.5) F1(0.5) C28(0.5)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C23(H23), C14(H14), C11(H11)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C6(H6), C20(H20), C3(H3), C19(H19), C8(H8), C7(H7)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C10(H10A,H10B,
 H10C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C12(H12A,
 H12B,H12C)
;
_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 0.750000 0.750000 0.500000 0.02413(10) Uani 1 2 d S T P . .
Se1 Se 0.79430(2) 0.61014(2) 0.52348(2) 0.02798(10) Uani 1 1 d . . . . .
N1 N 0.64266(15) 0.56950(16) 0.41863(15) 0.0196(6) Uani 1 1 d . . . . .
N2 N 0.71895(15) 0.46908(16) 0.45401(15) 0.0212(6) Uani 1 1 d . . . . .
C4 C 0.60995(17) 0.64872(19) 0.40644(18) 0.0215(7) Uani 1 1 d . . . . .
C1 C 0.71391(17) 0.54864(18) 0.46254(17) 0.0181(6) Uani 1 1 d . . . . .
C17 C 0.8415(2) 0.4278(2) 0.4605(2) 0.0289(8) Uani 1 1 d . . . . .
C16 C 0.78689(19) 0.42193(19) 0.48798(18) 0.0229(7) Uani 1 1 d . . . . .
C21 C 0.7940(2) 0.3734(2) 0.5454(2) 0.0279(8) Uani 1 1 d . . . . .
C5 C 0.61411(19) 0.6942(2) 0.35159(19) 0.0285(8) Uani 1 1 d . . . . .
C9 C 0.5715(2) 0.6735(2) 0.4472(2) 0.0314(8) Uani 1 1 d . . . . .
C2 C 0.6035(2) 0.5021(2) 0.38265(19) 0.0275(8) Uani 1 1 d . . . . .
H2 H 0.552538 0.500410 0.348705 0.033 Uiso 1 1 calc R . . . .
C18 C 0.9074(2) 0.3831(2) 0.4945(2) 0.0389(9) Uani 1 1 d . . . . .
H18 H 0.946622 0.385878 0.478264 0.047 Uiso 1 1 calc R . . . .
C26 C 0.7322(2) 0.3696(2) 0.5727(2) 0.0310(8) Uani 1 1 d . . . . .
H26 H 0.682931 0.380038 0.531700 0.037 Uiso 1 1 calc R . . . .
C6 C 0.5774(2) 0.7681(2) 0.3380(2) 0.0403(10) Uani 1 1 d . . . . .
H6 H 0.578538 0.800706 0.300917 0.048 Uiso 1 1 calc R . . . .
C20 C 0.8604(2) 0.3294(2) 0.5764(2) 0.0354(9) Uani 1 1 d . . . . .
H20 H 0.867431 0.295289 0.615316 0.042 Uiso 1 1 calc R . . . .
C3 C 0.6509(2) 0.4405(2) 0.4048(2) 0.0284(8) Uani 1 1 d . . . . .
H3 H 0.639995 0.386512 0.389542 0.034 Uiso 1 1 calc R . . . .
C23 C 0.8299(2) 0.4760(2) 0.3949(2) 0.0385(9) Uani 1 1 d . . . . .
H23 H 0.785096 0.511601 0.384811 0.046 Uiso 1 1 calc R . . . .
C14 C 0.5674(2) 0.6228(3) 0.5062(2) 0.0408(10) Uani 1 1 d . . . . .
H14 H 0.589625 0.569238 0.504342 0.049 Uiso 1 1 calc R . . . .
C19 C 0.9163(2) 0.3347(3) 0.5515(2) 0.0418(10) Uani 1 1 d . . . . .
H19 H 0.961533 0.304644 0.573893 0.050 Uiso 1 1 calc R . . . .
C11 C 0.6553(2) 0.6638(3) 0.3074(2) 0.0367(9) Uani 1 1 d . . . . .
H11 H 0.692933 0.622641 0.335865 0.044 Uiso 1 1 calc R . . . .
C8 C 0.5367(2) 0.7486(3) 0.4311(3) 0.0434(11) Uani 1 1 d . . . . .
H8 H 0.510554 0.768285 0.457919 0.052 Uiso 1 1 calc R . . . .
C7 C 0.5396(2) 0.7944(2) 0.3774(3) 0.0466(12) Uani 1 1 d . . . . .
H7 H 0.515194 0.845064 0.367245 0.056 Uiso 1 1 calc R . . . .
C15 C 0.4854(3) 0.6095(3) 0.4961(3) 0.0549(13) Uani 1 1 d . . . . .
H15A H 0.461940 0.661211 0.497191 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.484518 0.575320 0.534249 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.457221 0.583363 0.450472 0.082 Uiso 1 1 calc GR . . . .
C27 C 0.7262(3) 0.2880(3) 0.6030(3) 0.0453(11) Uani 1 1 d . . . . .
H27A H 0.721970 0.246195 0.568320 0.068 Uiso 1 1 calc GR . . . .
H27B H 0.681400 0.286845 0.613591 0.068 Uiso 1 1 calc GR . . . .
H27C H 0.771529 0.278494 0.646410 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.7429(3) 0.4350(3) 0.6272(3) 0.0581(14) Uani 1 1 d . . . . .
H25A H 0.789453 0.424743 0.669340 0.087 Uiso 1 1 calc GR . . . .
H25B H 0.699698 0.435073 0.640301 0.087 Uiso 1 1 calc GR . . . .
H25C H 0.746540 0.487135 0.607133 0.087 Uiso 1 1 calc GR . . . .
C10 C 0.6008(3) 0.6242(3) 0.2400(3) 0.0543(13) Uani 1 1 d . . . . .
H10A H 0.579514 0.575920 0.251770 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.627735 0.609457 0.210691 0.081 Uiso 1 1 calc GR . . . .
H10C H 0.559836 0.661558 0.213827 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.6138(3) 0.6592(4) 0.5784(3) 0.0698(17) Uani 1 1 d . . . . .
H13A H 0.666738 0.663632 0.585072 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.610456 0.624768 0.615306 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.594104 0.712522 0.581220 0.105 Uiso 1 1 calc GR . . . .
C22 C 0.8110(4) 0.4200(3) 0.3313(3) 0.0627(15) Uani 1 1 d . . . . .
H22A H 0.854555 0.385412 0.339016 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.799241 0.451926 0.288441 0.094 Uiso 1 1 calc GR . . . .
H22C H 0.767255 0.386867 0.325953 0.094 Uiso 1 1 calc GR . . . .
C24 C 0.8973(3) 0.5296(3) 0.4056(3) 0.0635(15) Uani 1 1 d . . . . .
H24A H 0.909129 0.562642 0.447902 0.095 Uiso 1 1 calc GR . . . .
H24B H 0.885068 0.564393 0.364272 0.095 Uiso 1 1 calc GR . . . .
H24C H 0.941148 0.496304 0.411525 0.095 Uiso 1 1 calc GR . . . .
C12 C 0.6981(4) 0.7314(4) 0.2902(3) 0.085(2) Uani 1 1 d . . . . .
H12A H 0.661909 0.768685 0.256776 0.128 Uiso 1 1 calc GR . . . .
H12B H 0.730719 0.708921 0.268959 0.128 Uiso 1 1 calc GR . . . .
H12C H 0.729178 0.760082 0.333675 0.128 Uiso 1 1 calc GR . . . .
S1 S 0.4761(3) 0.3336(3) 0.2683(2) 0.0263(6) Uani 0.5 1 d . . . A -1
O3 O 0.5201(4) 0.3012(4) 0.3369(3) 0.0430(16) Uani 0.5 1 d . . . A -1
O1 O 0.4671(3) 0.4193(3) 0.2655(3) 0.0382(13) Uani 0.5 1 d . . . A -1
F2 F 0.5022(4) 0.3424(5) 0.1551(3) 0.0618(18) Uani 0.5 1 d . . . A -1
O2 O 0.4090(3) 0.2897(4) 0.2251(3) 0.0415(14) Uani 0.5 1 d . . . A -1
F3 F 0.5538(4) 0.2426(4) 0.2194(4) 0.0738(19) Uani 0.5 1 d . . . A -1
F1 F 0.6019(3) 0.3568(5) 0.2525(3) 0.076(2) Uani 0.5 1 d . . . A -1
C28 C 0.5367(13) 0.3168(13) 0.2227(13) 0.046(5) Uani 0.5 1 d . . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Se1 2.4658(4) 7_666 ?
Ag1 Se1 2.4658(4) . ?
Se1 C1 1.862(3) . ?
N1 C4 1.443(4) . ?
N1 C1 1.352(4) . ?
N1 C2 1.391(4) . ?
N2 C1 1.348(4) . ?
N2 C16 1.446(4) . ?
N2 C3 1.380(4) . ?
C4 C5 1.397(5) . ?
C4 C9 1.398(5) . ?
C17 C16 1.396(5) . ?
C17 C18 1.396(5) . ?
C17 C23 1.515(5) . ?
C16 C21 1.399(5) . ?
C21 C26 1.522(5) . ?
C21 C20 1.389(5) . ?
C5 C6 1.392(5) . ?
C5 C11 1.526(6) . ?
C9 C14 1.515(6) . ?
C9 C8 1.397(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.330(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(6) . ?
C26 H26 1.0000 . ?
C26 C27 1.523(5) . ?
C26 C25 1.522(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.371(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(6) . ?
C3 H3 0.9500 . ?
C23 H23 1.0000 . ?
C23 C22 1.532(7) . ?
C23 C24 1.523(6) . ?
C14 H14 1.0000 . ?
C14 C15 1.533(6) . ?
C14 C13 1.521(7) . ?
C19 H19 0.9500 . ?
C11 H11 1.0000 . ?
C11 C10 1.516(6) . ?
C11 C12 1.528(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.371(7) . ?
C7 H7 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S1 O3 1.431(8) . ?
S1 O1 1.439(7) . ?
S1 O2 1.442(7) . ?
S1 C28 1.806(14) . ?
F2 C28 1.35(3) . ?
F3 C28 1.29(2) . ?
F1 C28 1.33(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ag1 Se1 180.0 7_666 . ?
C1 Se1 Ag1 105.11(10) . . ?
C1 N1 C4 127.5(3) . . ?
C1 N1 C2 109.6(3) . . ?
C2 N1 C4 122.9(3) . . ?
C1 N2 C16 124.9(3) . . ?
C1 N2 C3 109.8(3) . . ?
C3 N2 C16 125.2(3) . . ?
C5 C4 N1 118.3(3) . . ?
C5 C4 C9 123.6(3) . . ?
C9 C4 N1 118.0(3) . . ?
N1 C1 Se1 131.0(2) . . ?
N2 C1 Se1 123.1(2) . . ?
N2 C1 N1 105.9(3) . . ?
C16 C17 C18 116.5(3) . . ?
C16 C17 C23 122.9(3) . . ?
C18 C17 C23 120.5(4) . . ?
C17 C16 N2 117.0(3) . . ?
C17 C16 C21 124.0(3) . . ?
C21 C16 N2 118.9(3) . . ?
C16 C21 C26 121.4(3) . . ?
C20 C21 C16 116.8(3) . . ?
C20 C21 C26 121.8(3) . . ?
C4 C5 C11 121.7(3) . . ?
C6 C5 C4 116.8(4) . . ?
C6 C5 C11 121.5(4) . . ?
C4 C9 C14 122.6(3) . . ?
C8 C9 C4 116.5(4) . . ?
C8 C9 C14 120.9(4) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 106.9(3) . . ?
C3 C2 H2 126.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C21 C26 H26 107.4 . . ?
C21 C26 C27 113.2(3) . . ?
C21 C26 C25 110.9(3) . . ?
C27 C26 H26 107.4 . . ?
C25 C26 H26 107.4 . . ?
C25 C26 C27 110.2(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
N2 C3 H3 126.1 . . ?
C2 C3 N2 107.8(3) . . ?
C2 C3 H3 126.1 . . ?
C17 C23 H23 107.5 . . ?
C17 C23 C22 110.0(4) . . ?
C17 C23 C24 112.1(4) . . ?
C22 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C24 C23 C22 111.8(4) . . ?
C9 C14 H14 107.7 . . ?
C9 C14 C15 111.4(4) . . ?
C9 C14 C13 111.5(4) . . ?
C15 C14 H14 107.7 . . ?
C13 C14 H14 107.7 . . ?
C13 C14 C15 110.8(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C5 C11 H11 108.0 . . ?
C5 C11 C12 111.2(4) . . ?
C10 C11 C5 111.1(3) . . ?
C10 C11 H11 108.0 . . ?
C10 C11 C12 110.3(4) . . ?
C12 C11 H11 108.0 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.1(4) . . ?
C7 C8 H8 119.4 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 S1 O1 115.4(5) . . ?
O3 S1 O2 116.4(5) . . ?
O3 S1 C28 102.2(8) . . ?
O1 S1 O2 114.6(5) . . ?
O1 S1 C28 103.1(8) . . ?
O2 S1 C28 102.2(8) . . ?
F2 C28 S1 110.0(12) . . ?
F3 C28 S1 114.3(16) . . ?
F3 C28 F2 106.2(15) . . ?
F3 C28 F1 106.8(15) . . ?
F1 C28 S1 112.0(12) . . ?
F1 C28 F2 107.2(17) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.506 0.750 144.0 39.7 ?
2 0.000 0.494 0.250 144.0 39.9 ?
3 0.171 0.030 0.707 8.1 0.0 ?
4 0.171 0.970 0.207 8.1 0.0 ?
5 0.500 0.006 0.750 144.0 39.7 ?
6 0.500 0.994 0.250 144.0 39.9 ?
7 0.329 0.470 0.293 8.1 0.0 ?
8 0.329 0.530 0.793 8.1 0.0 ?
9 0.671 0.470 0.207 8.1 0.0 ?
10 0.671 0.530 0.707 8.1 0.0 ?
11 0.829 0.030 0.793 8.1 0.0 ?
12 0.829 0.970 0.293 8.1 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
