# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_e2778a
_database_code_depnum_ccdc_archive 'CCDC 1438358'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H72 N8 O4 S4, H2 O'
_chemical_formula_sum            'C60 H74 N8 O5 S4'
_chemical_formula_weight         1115.51

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   15.2164(12)
_cell_length_b                   13.1809(10)
_cell_length_c                   29.309(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.577(3)
_cell_angle_gamma                90.00
_cell_volume                     5872.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.88

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9871
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41169
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         30.19
_reflns_number_total             16909
_reflns_number_gt                12045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1061P)²+64.7727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0087(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16909
_refine_ls_number_parameters     753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.1114
_refine_ls_wR_factor_ref         0.2668
_refine_ls_wR_factor_gt          0.2497
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.09245(11) 0.57745(12) 0.35261(7) 0.0345(4) Uani 1 1 d . . .
C1 C 0.1887(4) 0.5979(5) 0.3217(2) 0.0279(12) Uani 1 1 d . . .
C2 C 0.2710(4) 0.5617(4) 0.3374(2) 0.0234(11) Uani 1 1 d . . .
C3 C 0.3454(4) 0.5919(5) 0.3141(2) 0.0277(12) Uani 1 1 d . . .
C4 C 0.3361(4) 0.6608(5) 0.2784(2) 0.0286(13) Uani 1 1 d . . .
H4 H 0.3871 0.6821 0.2635 0.034 Uiso 1 1 calc R . .
C5 C 0.2552(4) 0.6997(5) 0.2636(2) 0.0272(12) Uani 1 1 d . . .
C6 C 0.1802(4) 0.6658(5) 0.2860(2) 0.0294(13) Uani 1 1 d . . .
H6 H 0.1236 0.6900 0.2763 0.035 Uiso 1 1 calc R . .
O1 O 0.2775(3) 0.4951(3) 0.37361(16) 0.0304(10) Uani 1 1 d . . .
C7 C 0.3106(5) 0.5409(6) 0.4162(2) 0.0392(16) Uani 1 1 d . . .
H7A H 0.3040 0.6156 0.4146 0.047 Uiso 1 1 calc R . .
H7B H 0.3737 0.5248 0.4215 0.047 Uiso 1 1 calc R . .
C8 C 0.2591(5) 0.4996(6) 0.4541(3) 0.0392(16) Uani 1 1 d . . .
H8A H 0.2706 0.5421 0.4816 0.047 Uiso 1 1 calc R . .
H8B H 0.1957 0.5049 0.4454 0.047 Uiso 1 1 calc R . .
N1 N 0.2791(4) 0.3960(5) 0.4655(2) 0.0392(14) Uani 1 1 d . . .
N2 N 0.3034(6) 0.3741(7) 0.5093(2) 0.0547(19) Uani 1 1 d . . .
C9 C 0.3169(7) 0.2746(8) 0.5093(3) 0.059(2) Uani 1 1 d . . .
H9 H 0.3353 0.2372 0.5358 0.071 Uiso 1 1 calc R . .
C10 C 0.3012(6) 0.2312(7) 0.4666(3) 0.050(2) Uani 1 1 d . . .
H10 H 0.3059 0.1617 0.4585 0.060 Uiso 1 1 calc R . .
C11 C 0.2771(6) 0.3120(7) 0.4385(3) 0.0470(19) Uani 1 1 d . . .
H11 H 0.2622 0.3093 0.4067 0.056 Uiso 1 1 calc R . .
C12 C 0.2450(4) 0.7792(6) 0.2261(3) 0.0357(15) Uani 1 1 d . . .
C13 C 0.2240(15) 0.8810(9) 0.2498(5) 0.131(8) Uani 1 1 d . . .
H13A H 0.2751 0.9025 0.2690 0.196 Uiso 1 1 calc R . .
H13B H 0.1733 0.8719 0.2689 0.196 Uiso 1 1 calc R . .
H13C H 0.2103 0.9328 0.2266 0.196 Uiso 1 1 calc R . .
C14 C 0.3264(6) 0.7912(12) 0.1992(5) 0.101(6) Uani 1 1 d . . .
H14A H 0.3719 0.8261 0.2180 0.152 Uiso 1 1 calc R . .
H14B H 0.3122 0.8311 0.1717 0.152 Uiso 1 1 calc R . .
H14C H 0.3479 0.7241 0.1905 0.152 Uiso 1 1 calc R . .
C15 C 0.1692(7) 0.7552(10) 0.1929(4) 0.074(4) Uani 1 1 d . . .
H15A H 0.1607 0.8115 0.1713 0.111 Uiso 1 1 calc R . .
H15B H 0.1155 0.7457 0.2097 0.111 Uiso 1 1 calc R . .
H15C H 0.1821 0.6930 0.1762 0.111 Uiso 1 1 calc R . .
S2 S 0.45472(10) 0.56359(13) 0.33320(7) 0.0335(4) Uani 1 1 d . . .
C16 C 0.4589(4) 0.4338(5) 0.3490(2) 0.0267(12) Uani 1 1 d . . .
C17 C 0.4314(4) 0.3560(5) 0.3196(2) 0.0253(12) Uani 1 1 d . . .
C18 C 0.4464(4) 0.2557(5) 0.3324(2) 0.0231(11) Uani 1 1 d . . .
C19 C 0.4885(4) 0.2350(5) 0.3748(2) 0.0246(11) Uani 1 1 d . . .
H19 H 0.4966 0.1663 0.3838 0.030 Uiso 1 1 calc R . .
C20 C 0.5188(4) 0.3117(5) 0.4042(2) 0.0249(11) Uani 1 1 d . . .
C21 C 0.5029(4) 0.4105(5) 0.3904(2) 0.0266(12) Uani 1 1 d . . .
H21 H 0.5228 0.4644 0.4097 0.032 Uiso 1 1 calc R . .
O2 O 0.3877(3) 0.3800(4) 0.27859(15) 0.0297(10) Uani 1 1 d . . .
C22 C 0.4443(5) 0.3862(7) 0.2409(3) 0.0412(17) Uani 1 1 d . . .
H22A H 0.4758 0.3213 0.2368 0.049 Uiso 1 1 calc R . .
H22B H 0.4881 0.4412 0.2457 0.049 Uiso 1 1 calc R . .
C23 C 0.3833(5) 0.4087(6) 0.2001(2) 0.0408(17) Uani 1 1 d . . .
H23A H 0.3327 0.3615 0.1997 0.049 Uiso 1 1 calc R . .
H23B H 0.3604 0.4788 0.2023 0.049 Uiso 1 1 calc R . .
N3 N 0.4305(5) 0.3975(5) 0.1578(2) 0.0458(16) Uani 1 1 d . . .
N4 N 0.4792(7) 0.3140(9) 0.1506(3) 0.084(3) Uani 1 1 d . . .
C24 C 0.5048(9) 0.3261(11) 0.1075(4) 0.080(4) Uani 1 1 d . . .
H24 H 0.5399 0.2786 0.0922 0.097 Uiso 1 1 calc R . .
C25 C 0.4755(10) 0.4115(9) 0.0893(3) 0.079(4) Uani 1 1 d . . .
H25 H 0.4857 0.4368 0.0596 0.094 Uiso 1 1 calc R . .
C26 C 0.4267(9) 0.4563(8) 0.1222(3) 0.074(3) Uani 1 1 d . . .
H26 H 0.3959 0.5189 0.1193 0.089 Uiso 1 1 calc R . .
C27 C 0.5697(5) 0.2893(5) 0.4492(2) 0.0319(13) Uani 1 1 d . . .
C28 C 0.5411(6) 0.3621(7) 0.4865(3) 0.0479(19) Uani 1 1 d . . .
H28A H 0.5524 0.4321 0.4772 0.072 Uiso 1 1 calc R . .
H28B H 0.5746 0.3474 0.5151 0.072 Uiso 1 1 calc R . .
H28C H 0.4782 0.3533 0.4910 0.072 Uiso 1 1 calc R . .
C29 C 0.6678(5) 0.3070(7) 0.4420(3) 0.0453(19) Uani 1 1 d . . .
H29A H 0.6873 0.2618 0.4179 0.068 Uiso 1 1 calc R . .
H29B H 0.7018 0.2929 0.4705 0.068 Uiso 1 1 calc R . .
H29C H 0.6770 0.3777 0.4331 0.068 Uiso 1 1 calc R . .
C30 C 0.5561(6) 0.1800(6) 0.4652(3) 0.0428(18) Uani 1 1 d . . .
H30A H 0.4935 0.1685 0.4699 0.064 Uiso 1 1 calc R . .
H30B H 0.5900 0.1687 0.4940 0.064 Uiso 1 1 calc R . .
H30C H 0.5761 0.1328 0.4420 0.064 Uiso 1 1 calc R . .
S3 S 0.43106(10) 0.15117(13) 0.29521(5) 0.0282(3) Uani 1 1 d . . .
C31 C 0.3252(4) 0.1620(5) 0.2685(2) 0.0235(11) Uani 1 1 d . . .
C32 C 0.2491(3) 0.1688(4) 0.29316(17) 0.0181(10) Uani 1 1 d . . .
C33 C 0.1675(4) 0.1713(4) 0.26866(19) 0.0218(10) Uani 1 1 d . . .
C34 C 0.1629(4) 0.1601(4) 0.2215(2) 0.0236(11) Uani 1 1 d . . .
H34 H 0.1070 0.1618 0.2057 0.028 Uiso 1 1 calc R . .
C35 C 0.2379(4) 0.1465(5) 0.1968(2) 0.0246(11) Uani 1 1 d . . .
C36 C 0.3187(4) 0.1509(5) 0.2205(2) 0.0247(11) Uani 1 1 d . . .
H36 H 0.3710 0.1463 0.2041 0.030 Uiso 1 1 calc R . .
O3 O 0.2550(3) 0.1780(4) 0.33950(15) 0.0309(10) Uani 1 1 d . . .
C37 C 0.2284(5) 0.0880(6) 0.3637(2) 0.0365(15) Uani 1 1 d . . .
H37A H 0.1818 0.0524 0.3452 0.044 Uiso 1 1 calc R . .
H37B H 0.2033 0.1084 0.3929 0.044 Uiso 1 1 calc R . .
C38 C 0.3038(6) 0.0164(6) 0.3734(3) 0.0426(17) Uani 1 1 d . . .
H38A H 0.3239 -0.0122 0.3445 0.051 Uiso 1 1 calc R . .
H38B H 0.3537 0.0534 0.3886 0.051 Uiso 1 1 calc R . .
N5 N 0.2754(5) -0.0647(6) 0.4028(3) 0.0523(18) Uani 1 1 d . . .
N6 N 0.2607(6) -0.0448(7) 0.4465(3) 0.063(2) Uani 1 1 d . . .
C39 C 0.2324(7) -0.1327(10) 0.4623(4) 0.077(4) Uani 1 1 d . . .
H39 H 0.2182 -0.1437 0.4931 0.092 Uiso 1 1 calc R . .
C40 C 0.2260(12) -0.2057(9) 0.4291(6) 0.112(6) Uani 1 1 d . . .
H40 H 0.2057 -0.2734 0.4321 0.135 Uiso 1 1 calc R . .
C41 C 0.2550(9) -0.1601(8) 0.3908(5) 0.083(4) Uani 1 1 d . . .
H41 H 0.2598 -0.1900 0.3615 0.100 Uiso 1 1 calc R . .
C42 C 0.2310(4) 0.1336(5) 0.1448(2) 0.0262(12) Uani 1 1 d . . .
C43 C 0.3150(5) 0.0919(8) 0.1264(3) 0.051(2) Uani 1 1 d . . .
H43A H 0.3598 0.1453 0.1268 0.077 Uiso 1 1 calc R . .
H43B H 0.3037 0.0681 0.0950 0.077 Uiso 1 1 calc R . .
H43C H 0.3361 0.0351 0.1456 0.077 Uiso 1 1 calc R . .
C44 C 0.1574(7) 0.0583(9) 0.1315(3) 0.060(3) Uani 1 1 d . . .
H44A H 0.1497 0.0550 0.0982 0.090 Uiso 1 1 calc R . .
H44B H 0.1024 0.0808 0.1445 0.090 Uiso 1 1 calc R . .
H44C H 0.1730 -0.0091 0.1435 0.090 Uiso 1 1 calc R . .
C45 C 0.2100(8) 0.2355(7) 0.1225(3) 0.061(3) Uani 1 1 d . . .
H45A H 0.2588 0.2825 0.1289 0.092 Uiso 1 1 calc R . .
H45B H 0.1562 0.2631 0.1348 0.092 Uiso 1 1 calc R . .
H45C H 0.2013 0.2264 0.0894 0.092 Uiso 1 1 calc R . .
S4 S 0.06548(10) 0.17567(12) 0.29582(5) 0.0282(3) Uani 1 1 d . . .
C46 C 0.0714(4) 0.2709(5) 0.3381(2) 0.0247(11) Uani 1 1 d . . .
C47 C 0.0935(4) 0.3723(5) 0.3293(2) 0.0258(12) Uani 1 1 d . . .
C48 C 0.0818(4) 0.4463(5) 0.3629(2) 0.0263(12) Uani 1 1 d . . .
C49 C 0.0501(4) 0.4183(5) 0.4047(2) 0.0268(12) Uani 1 1 d . . .
H49 H 0.0414 0.4692 0.4270 0.032 Uiso 1 1 calc R . .
C50 C 0.0306(4) 0.3177(5) 0.4151(2) 0.0257(11) Uani 1 1 d . . .
C51 C 0.0425(4) 0.2457(5) 0.3813(2) 0.0257(12) Uani 1 1 d . . .
H51 H 0.0305 0.1766 0.3878 0.031 Uiso 1 1 calc R . .
O4 O 0.1279(3) 0.3986(4) 0.28830(16) 0.0315(10) Uani 1 1 d . . .
C52 C 0.0642(5) 0.4193(7) 0.2524(3) 0.0442(18) Uani 1 1 d . . .
H52A H 0.0317 0.4826 0.2585 0.053 Uiso 1 1 calc R . .
H52B H 0.0217 0.3627 0.2486 0.053 Uiso 1 1 calc R . .
C53 C 0.1185(7) 0.4304(7) 0.2106(3) 0.052(2) Uani 1 1 d . . .
N7 N 0.0540(9) 0.4178(9) 0.1704(4) 0.035(3) Uani 0.649(15) 1 d P A 1
N8 N 0.0084(9) 0.3304(10) 0.1640(4) 0.057(4) Uani 0.649(15) 1 d P A 1
C54 C -0.0378(11) 0.3418(11) 0.1253(6) 0.060(4) Uani 0.649(15) 1 d P A 1
H54 H -0.0770 0.2922 0.1127 0.071 Uiso 0.649(15) 1 calc PR A 1
C55 C -0.0221(13) 0.4371(13) 0.1048(6) 0.050(4) Uani 0.649(15) 1 d P A 1
H55 H -0.0476 0.4641 0.0772 0.060 Uiso 0.649(15) 1 calc PR A 1
C56 C 0.0398(10) 0.4810(10) 0.1348(4) 0.046(3) Uani 0.649(15) 1 d P A 1
H56 H 0.0674 0.5449 0.1310 0.055 Uiso 0.649(15) 1 calc PR A 1
C57 C -0.0025(4) 0.2907(5) 0.4624(2) 0.0307(13) Uani 1 1 d . . .
C58 C -0.0117(10) 0.1788(7) 0.4692(4) 0.079(4) Uani 1 1 d . . .
H58A H 0.0447 0.1455 0.4644 0.118 Uiso 1 1 calc R . .
H58B H -0.0566 0.1520 0.4474 0.118 Uiso 1 1 calc R . .
H58C H -0.0293 0.1654 0.5004 0.118 Uiso 1 1 calc R . .
C59 C 0.0595(8) 0.3354(9) 0.4999(3) 0.065(3) Uani 1 1 d . . .
H59A H 0.0349 0.3237 0.5298 0.097 Uiso 1 1 calc R . .
H59B H 0.0661 0.4085 0.4949 0.097 Uiso 1 1 calc R . .
H59C H 0.1172 0.3025 0.4991 0.097 Uiso 1 1 calc R . .
C60 C -0.0938(7) 0.3383(11) 0.4666(4) 0.079(4) Uani 1 1 d . . .
H60A H -0.1375 0.2985 0.4487 0.118 Uiso 1 1 calc R . .
H60B H -0.0933 0.4080 0.4551 0.118 Uiso 1 1 calc R . .
H60C H -0.1090 0.3386 0.4988 0.118 Uiso 1 1 calc R . .
O5 O 0.1839(19) 0.4444(17) 0.0410(9) 0.130(9) Uani 0.500(15) 1 d P B 1
O6 O 0.2290(12) 0.546(2) 0.0887(10) 0.157(14) Uani 0.500(15) 1 d PG B 2
N7A N 0.0944(17) 0.4512(17) 0.1695(6) 0.060(7) Uani 0.351(15) 1 d PG A 2
N8A N 0.0100(15) 0.414(2) 0.1553(9) 0.099(15) Uani 0.351(15) 1 d PG A 2
C54A C 0.0007(18) 0.423(2) 0.1071(9) 0.060(4) Uani 0.351(15) 1 d PG A 2
H54A H -0.0493 0.4039 0.0886 0.071 Uiso 0.351(15) 1 calc PR A 2
C55A C 0.079(2) 0.467(3) 0.0915(6) 0.050(4) Uani 0.351(15) 1 d PG A 2
H55A H 0.0911 0.4815 0.0606 0.060 Uiso 0.351(15) 1 calc PR A 2
C56A C 0.1372(18) 0.4840(19) 0.1301(8) 0.086(14) Uani 0.351(15) 1 d PG A 2
H56A H 0.1945 0.5124 0.1295 0.103 Uiso 0.351(15) 1 calc PR 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
S1 C48 1.764(6) . ?
S1 C1 1.778(6) . ?
C1 C6 1.378(9) . ?
C1 C2 1.399(8) . ?
C2 O1 1.376(7) . ?
C2 C3 1.406(8) . ?
C3 C4 1.389(9) . ?
C3 S2 1.770(6) . ?
C4 C5 1.385(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(8) . ?
C5 C12 1.521(9) . ?
C6 H6 0.9500 . ?
O1 C7 1.455(8) . ?
C7 C8 1.491(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.435(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 N2 1.351(9) . ?
N1 C11 1.360(10) . ?
N2 C9 1.328(13) . ?
C9 C10 1.388(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C14 1.505(12) . ?
C12 C15 1.509(11) . ?
C12 C13 1.551(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
S2 C16 1.773(6) . ?
C16 C21 1.392(8) . ?
C16 C17 1.392(9) . ?
C17 O2 1.383(7) . ?
C17 C18 1.390(9) . ?
C18 C19 1.400(8) . ?
C18 S3 1.765(6) . ?
C19 C20 1.394(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(8) . ?
C20 C27 1.527(8) . ?
C21 H21 0.9500 . ?
O2 C22 1.433(8) . ?
C22 C23 1.511(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N3 1.467(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N3 C26 1.301(12) . ?
N3 N4 1.348(11) . ?
N4 C24 1.348(14) . ?
C24 C25 1.316(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.531(11) . ?
C27 C30 1.533(10) . ?
C27 C29 1.535(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S3 C31 1.766(6) . ?
C31 C32 1.395(8) . ?
C31 C36 1.411(8) . ?
C32 O3 1.363(7) . ?
C32 C33 1.407(7) . ?
C33 C34 1.388(8) . ?
C33 S4 1.777(6) . ?
C34 C35 1.391(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 C42 1.533(8) . ?
C36 H36 0.9500 . ?
O3 C37 1.450(8) . ?
C37 C38 1.503(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N5 1.451(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N5 N6 1.336(11) . ?
N5 C41 1.338(13) . ?
N6 C39 1.326(14) . ?
C39 C40 1.37(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.365(17) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.514(9) . ?
C42 C45 1.520(10) . ?
C42 C44 1.533(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
S4 C46 1.763(6) . ?
C46 C51 1.399(8) . ?
C46 C47 1.406(8) . ?
C47 O4 1.376(7) . ?
C47 C48 1.403(9) . ?
C48 C49 1.386(9) . ?
C49 C50 1.395(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(9) . ?
C50 C57 1.538(8) . ?
C51 H51 0.9500 . ?
O4 C52 1.424(9) . ?
C52 C53 1.517(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N7A 1.272(19) . ?
C53 N7 1.508(15) . ?
N7 C56 1.345(15) . ?
N7 N8 1.354(18) . ?
N8 C54 1.314(18) . ?
C54 C55 1.42(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.39(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.497(12) . ?
C57 C60 1.534(11) . ?
C57 C59 1.536(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N7A C56A 1.4200 . ?
N7A N8A 1.4200 . ?
N8A C54A 1.4200 . ?
C54A C55A 1.4200 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.4200 . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?

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
C48 S1 C1 108.7(3) . . ?
C6 C1 C2 121.7(5) . . ?
C6 C1 S1 115.7(5) . . ?
C2 C1 S1 121.7(5) . . ?
O1 C2 C1 120.3(5) . . ?
O1 C2 C3 121.5(5) . . ?
C1 C2 C3 118.1(5) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 S2 116.0(4) . . ?
C2 C3 S2 123.6(5) . . ?
C5 C4 C3 122.5(5) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 117.5(6) . . ?
C4 C5 C12 122.7(5) . . ?
C6 C5 C12 119.7(5) . . ?
C1 C6 C5 120.5(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C2 O1 C7 113.9(5) . . ?
O1 C7 C8 108.3(6) . . ?
O1 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
O1 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
N1 C8 C7 114.1(7) . . ?
N1 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N2 N1 C11 112.1(7) . . ?
N2 N1 C8 118.1(7) . . ?
C11 N1 C8 129.8(7) . . ?
C9 N2 N1 104.3(7) . . ?
N2 C9 C10 112.8(9) . . ?
N2 C9 H9 123.6 . . ?
C10 C9 H9 123.6 . . ?
C11 C10 C9 104.4(8) . . ?
C11 C10 H10 127.8 . . ?
C9 C10 H10 127.8 . . ?
N1 C11 C10 106.4(7) . . ?
N1 C11 H11 126.8 . . ?
C10 C11 H11 126.8 . . ?
C14 C12 C15 107.9(9) . . ?
C14 C12 C5 113.1(6) . . ?
C15 C12 C5 111.8(6) . . ?
C14 C12 C13 109.6(11) . . ?
C15 C12 C13 107.6(11) . . ?
C5 C12 C13 106.8(7) . . ?
C3 S2 C16 108.0(3) . . ?
C21 C16 C17 119.8(6) . . ?
C21 C16 S2 116.8(5) . . ?
C17 C16 S2 122.8(5) . . ?
O2 C17 C18 121.2(6) . . ?
O2 C17 C16 119.3(6) . . ?
C18 C17 C16 119.5(5) . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 S3 124.1(4) . . ?
C19 C18 S3 116.0(5) . . ?
C20 C19 C18 122.3(6) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 116.9(5) . . ?
C21 C20 C27 120.7(5) . . ?
C19 C20 C27 122.4(6) . . ?
C20 C21 C16 122.3(6) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C17 O2 C22 113.6(5) . . ?
O2 C22 C23 104.6(6) . . ?
O2 C22 H22A 110.8 . . ?
C23 C22 H22A 110.8 . . ?
O2 C22 H22B 110.8 . . ?
C23 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
N3 C23 C22 110.0(7) . . ?
N3 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
N3 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C26 N3 N4 111.5(8) . . ?
C26 N3 C23 127.8(8) . . ?
N4 N3 C23 120.5(7) . . ?
C24 N4 N3 103.5(10) . . ?
C25 C24 N4 112.1(10) . . ?
C25 C24 H24 124.0 . . ?
N4 C24 H24 124.0 . . ?
C24 C25 C26 105.4(9) . . ?
C24 C25 H25 127.3 . . ?
C26 C25 H25 127.3 . . ?
N3 C26 C25 107.5(10) . . ?
N3 C26 H26 126.3 . . ?
C25 C26 H26 126.3 . . ?
C20 C27 C28 110.2(6) . . ?
C20 C27 C30 112.1(5) . . ?
C28 C27 C30 108.9(6) . . ?
C20 C27 C29 108.1(6) . . ?
C28 C27 C29 108.1(6) . . ?
C30 C27 C29 109.3(6) . . ?
C18 S3 C31 107.7(3) . . ?
C32 C31 C36 120.1(5) . . ?
C32 C31 S3 122.4(4) . . ?
C36 C31 S3 117.1(4) . . ?
O3 C32 C31 120.3(5) . . ?
O3 C32 C33 121.6(5) . . ?
C31 C32 C33 118.1(5) . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 S4 116.3(4) . . ?
C32 C33 S4 122.8(4) . . ?
C33 C34 C35 121.8(5) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 117.6(5) . . ?
C36 C35 C42 121.6(5) . . ?
C34 C35 C42 120.7(5) . . ?
C35 C36 C31 121.6(5) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C32 O3 C37 114.1(5) . . ?
O3 C37 C38 112.2(6) . . ?
O3 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O3 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
N5 C38 C37 109.2(7) . . ?
N5 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
N5 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
N6 N5 C41 113.0(8) . . ?
N6 N5 C38 119.4(8) . . ?
C41 N5 C38 127.4(9) . . ?
C39 N6 N5 103.5(10) . . ?
N6 C39 C40 112.4(10) . . ?
N6 C39 H39 123.8 . . ?
C40 C39 H39 123.8 . . ?
C41 C40 C39 105.0(11) . . ?
C41 C40 H40 127.5 . . ?
C39 C40 H40 127.5 . . ?
N5 C41 C40 106.1(12) . . ?
N5 C41 H41 127.0 . . ?
C40 C41 H41 127.0 . . ?
C43 C42 C45 109.5(7) . . ?
C43 C42 C44 107.1(7) . . ?
C45 C42 C44 109.0(7) . . ?
C43 C42 C35 111.8(5) . . ?
C45 C42 C35 109.4(6) . . ?
C44 C42 C35 109.9(6) . . ?
C46 S4 C33 108.7(3) . . ?
C51 C46 C47 118.6(6) . . ?
C51 C46 S4 117.3(5) . . ?
C47 C46 S4 123.6(5) . . ?
O4 C47 C48 120.2(5) . . ?
O4 C47 C46 120.2(6) . . ?
C48 C47 C46 119.6(5) . . ?
C49 C48 C47 119.7(6) . . ?
C49 C48 S1 116.8(5) . . ?
C47 C48 S1 123.0(5) . . ?
C48 C49 C50 122.1(6) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C51 C50 C49 117.3(6) . . ?
C51 C50 C57 122.8(6) . . ?
C49 C50 C57 119.8(6) . . ?
C50 C51 C46 122.6(6) . . ?
C50 C51 H51 118.7 . . ?
C46 C51 H51 118.7 . . ?
C47 O4 C52 114.9(5) . . ?
O4 C52 C53 103.8(6) . . ?
O4 C52 H52A 111.0 . . ?
C53 C52 H52A 111.0 . . ?
O4 C52 H52B 111.0 . . ?
C53 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
N7A C53 N7 30.1(11) . . ?
N7A C53 C52 129.8(14) . . ?
N7 C53 C52 105.1(9) . . ?
C56 N7 N8 110.8(12) . . ?
C56 N7 C53 127.8(13) . . ?
N8 N7 C53 121.0(9) . . ?
C54 N8 N7 105.9(11) . . ?
N8 C54 C55 112.0(14) . . ?
N8 C54 H54 124.0 . . ?
C55 C54 H54 124.0 . . ?
C56 C55 C54 102.8(14) . . ?
C56 C55 H55 128.6 . . ?
C54 C55 H55 128.6 . . ?
N7 C56 C55 108.3(14) . . ?
N7 C56 H56 125.8 . . ?
C55 C56 H56 125.8 . . ?
C58 C57 C60 107.5(9) . . ?
C58 C57 C59 109.8(8) . . ?
C60 C57 C59 108.3(8) . . ?
C58 C57 C50 112.7(6) . . ?
C60 C57 C50 108.3(6) . . ?
C59 C57 C50 110.0(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C53 N7A C56A 135.4(19) . . ?
C53 N7A N8A 114.9(19) . . ?
C56A N7A N8A 108.0 . . ?
C54A N8A N7A 108.0 . . ?
N8A C54A C55A 108.0 . . ?
N8A C54A H54A 126.0 . . ?
C55A C54A H54A 126.0 . . ?
C56A C55A C54A 108.0 . . ?
C56A C55A H55A 126.0 . . ?
C54A C55A H55A 126.0 . . ?
C55A C56A N7A 108.0 . . ?
C55A C56A H56A 126.0 . . ?
N7A C56A H56A 126.0 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        30.19
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_e3215a_a
_database_code_depnum_ccdc_archive 'CCDC 1438359'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H72 N8 S8'
_chemical_formula_sum            'C60 H72 N8 S8'
_chemical_formula_weight         1161.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   26.6378(6)
_cell_length_b                   12.7707(3)
_cell_length_c                   19.6019(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.0020(10)
_cell_angle_gamma                90
_cell_volume                     6043.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20600
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.341
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20696
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         29.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7884
_reflns_number_gt                6031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0902P)²+9.7149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7884
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.48976(2) 0.65510(5) 0.54360(3) 0.02102(13) Uani 1 1 d . . . . .
C1 C 0.44354(8) 0.59744(18) 0.57739(11) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.41064(8) 0.65679(17) 0.60349(11) 0.0192(4) Uani 1 1 d . . . . .
C3 C 0.37602(8) 0.60171(18) 0.62826(11) 0.0192(4) Uani 1 1 d . . . . .
C4 C 0.37158(9) 0.49293(18) 0.62194(11) 0.0218(4) Uani 1 1 d . . . . .
H4 H 0.3467 0.4577 0.6374 0.026 Uiso 1 1 calc R U . . .
C5 C 0.40273(9) 0.43472(18) 0.59354(11) 0.0214(4) Uani 1 1 d . . . . .
C6 C 0.43912(9) 0.48914(18) 0.57276(11) 0.0215(4) Uani 1 1 d . . . . .
H6 H 0.4617 0.4511 0.5548 0.026 Uiso 1 1 calc R U . . .
S2 S 0.41302(2) 0.79620(5) 0.60523(3) 0.02251(14) Uani 1 1 d . . . . .
C7 C 0.37370(11) 0.8222(2) 0.50532(13) 0.0307(5) Uani 1 1 d . . . . .
H7A H 0.3842 0.8921 0.4938 0.037 Uiso 1 1 calc R U . . .
H7B H 0.3842 0.7699 0.4764 0.037 Uiso 1 1 calc R U . . .
C8 C 0.31126(11) 0.8190(2) 0.47898(14) 0.0344(6) Uani 1 1 d . . . . .
H8A H 0.2932 0.8135 0.4234 0.041 Uiso 1 1 calc R U . . .
H8B H 0.3012 0.7560 0.4999 0.041 Uiso 1 1 calc R U . . .
N1 N 0.29086(8) 0.91145(17) 0.50214(11) 0.0298(5) Uani 1 1 d . . . . .
N2 N 0.27771(10) 0.9219(2) 0.56153(14) 0.0466(6) Uani 1 1 d . . . . .
C9 C 0.26577(11) 1.0263(2) 0.56431(17) 0.0406(6) Uani 1 1 d . . . . .
H9 H 0.2550 1.0599 0.5993 0.049 Uiso 1 1 calc R U . . .
C10 C 0.27300(12) 1.0715(2) 0.50443(18) 0.0432(7) Uani 1 1 d . . . . .
H10 H 0.2674 1.1437 0.4920 0.052 Uiso 1 1 calc R U . . .
C11 C 0.28849(10) 1.0030(2) 0.46698(14) 0.0295(5) Uani 1 1 d . . . . .
H11 H 0.2963 1.0154 0.4246 0.035 Uiso 1 1 calc R U . . .
C12 C 0.39980(10) 0.31510(19) 0.58836(13) 0.0269(5) Uani 1 1 d . . . . .
C13 C 0.37418(13) 0.2834(2) 0.50488(15) 0.0405(7) Uani 1 1 d . . . . .
H13A H 0.3368 0.3130 0.4798 0.061 Uiso 1 1 calc R U . . .
H13B H 0.3721 0.2069 0.5008 0.061 Uiso 1 1 calc R U . . .
H13C H 0.3972 0.3102 0.4809 0.061 Uiso 1 1 calc R U . . .
C14 C 0.45848(13) 0.2695(2) 0.6272(2) 0.0506(8) Uani 1 1 d . . . . .
H14A H 0.4805 0.2931 0.6007 0.076 Uiso 1 1 calc R U . . .
H14B H 0.4565 0.1929 0.6260 0.076 Uiso 1 1 calc R U . . .
H14C H 0.4759 0.2935 0.6795 0.076 Uiso 1 1 calc R U . . .
C15 C 0.36498(12) 0.2693(2) 0.62642(16) 0.0369(6) Uani 1 1 d . . . . .
H15A H 0.3809 0.2903 0.6795 0.055 Uiso 1 1 calc R U . . .
H15B H 0.3648 0.1928 0.6229 0.055 Uiso 1 1 calc R U . . .
H15C H 0.3269 0.2957 0.6012 0.055 Uiso 1 1 calc R U . . .
S3 S 0.33426(2) 0.66484(4) 0.66687(3) 0.01984(13) Uani 1 1 d . . . . .
C16 C 0.38385(8) 0.72156(18) 0.75180(11) 0.0189(4) Uani 1 1 d . . . . .
C17 C 0.42165(8) 0.66122(17) 0.81188(11) 0.0182(4) Uani 1 1 d . . . . .
C18 C 0.45828(8) 0.71618(18) 0.87546(11) 0.0190(4) Uani 1 1 d . . . . .
C19 C 0.45427(9) 0.82421(18) 0.88096(12) 0.0217(4) Uani 1 1 d . . . . .
H19 H 0.4786 0.8585 0.9257 0.026 Uiso 1 1 calc R U . . .
C20 C 0.41581(9) 0.88333(18) 0.82311(12) 0.0215(4) Uani 1 1 d . . . . .
C21 C 0.38129(9) 0.82976(18) 0.75826(12) 0.0217(4) Uani 1 1 d . . . . .
H21 H 0.3552 0.8683 0.7171 0.026 Uiso 1 1 calc R U . . .
S4 S 0.42314(2) 0.52280(5) 0.80374(3) 0.02258(14) Uani 1 1 d . . . . .
C22 C 0.40083(11) 0.4804(2) 0.87471(13) 0.0326(6) Uani 1 1 d . . . . .
H22A H 0.4099 0.4052 0.8851 0.039 Uiso 1 1 calc R U . . .
H22B H 0.4223 0.5193 0.9218 0.039 Uiso 1 1 calc R U . . .
C23 C 0.33984(12) 0.4953(2) 0.85427(16) 0.0378(6) Uani 1 1 d . . . . .
H23A H 0.3338 0.4912 0.9007 0.045 Uiso 1 1 calc R U . . .
H23B H 0.3288 0.5663 0.8329 0.045 Uiso 1 1 calc R U . . .
N3 N 0.30457(9) 0.41907(18) 0.80075(12) 0.0322(5) Uani 1 1 d . . . . .
N4 N 0.27647(11) 0.4277(3) 0.72547(15) 0.0518(7) Uani 1 1 d . . . . .
C24 C 0.25068(12) 0.3333(3) 0.70019(17) 0.0426(7) Uani 1 1 d . . . . .
H24 H 0.2277 0.3138 0.6498 0.051 Uiso 1 1 calc R U . . .
C25 C 0.26567(12) 0.2723(3) 0.76475(17) 0.0434(7) Uani 1 1 d . . . . .
H25 H 0.2537 0.2023 0.7648 0.052 Uiso 1 1 calc R U . . .
C26 C 0.29863(11) 0.3236(2) 0.82597(14) 0.0345(6) Uani 1 1 d . . . . .
H26 H 0.3146 0.2989 0.8764 0.041 Uiso 1 1 calc R U . . .
C27 C 0.41314(10) 1.00263(19) 0.82648(14) 0.0296(5) Uani 1 1 d . . . . .
C28 C 0.43001(18) 1.0486(3) 0.76736(19) 0.0595(10) Uani 1 1 d . . . . .
H28A H 0.4681 1.0276 0.7786 0.089 Uiso 1 1 calc R U . . .
H28B H 0.4278 1.1252 0.7681 0.089 Uiso 1 1 calc R U . . .
H28C H 0.4050 1.0226 0.7174 0.089 Uiso 1 1 calc R U . . .
C29 C 0.35531(13) 1.0378(3) 0.8129(2) 0.0639(11) Uani 1 1 d . . . . .
H29A H 0.3295 1.0210 0.7610 0.096 Uiso 1 1 calc R U . . .
H29B H 0.3553 1.1135 0.8208 0.096 Uiso 1 1 calc R U . . .
H29C H 0.3438 1.0015 0.8479 0.096 Uiso 1 1 calc R U . . .
C30 C 0.45373(13) 1.0467(2) 0.90359(16) 0.0428(7) Uani 1 1 d . . . . .
H30A H 0.4453 1.0163 0.9434 0.064 Uiso 1 1 calc R U . . .
H30B H 0.4499 1.1230 0.9037 0.064 Uiso 1 1 calc R U . . .
H30C H 0.4918 1.0287 0.9126 0.064 Uiso 1 1 calc R U . . .


_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
S1 C18 1.785(2) 2_656 ?
S1 C1 1.785(2) . ?
C1 C6 1.388(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.400(3) . ?
C2 S2 1.781(2) . ?
C3 C4 1.395(3) . ?
C3 S3 1.781(2) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 C12 1.531(3) . ?
C6 H6 0.9500 . ?
S2 C7 1.819(2) . ?
C7 C8 1.519(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.451(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C11 1.345(3) . ?
N1 N2 1.357(3) . ?
N2 C9 1.377(4) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.315(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.537(3) . ?
C12 C14 1.535(4) . ?
C12 C15 1.531(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
S3 C16 1.784(2) . ?
C16 C21 1.392(3) . ?
C16 C17 1.411(3) . ?
C17 C18 1.404(3) . ?
C17 S4 1.777(2) . ?
C18 C19 1.391(3) . ?
C18 S1 1.785(2) 2_656 ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 C27 1.528(3) . ?
C21 H21 0.9500 . ?
S4 C22 1.811(3) . ?
C22 C23 1.512(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N3 1.449(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N3 N4 1.348(3) . ?
N3 C26 1.349(3) . ?
N4 C24 1.372(4) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.323(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.516(4) . ?
C27 C28 1.527(4) . ?
C27 C30 1.546(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C18 S1 C1 104.35(10) 2_656 . ?
C6 C1 C2 120.8(2) . . ?
C6 C1 S1 116.08(17) . . ?
C2 C1 S1 123.06(17) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 S2 121.25(17) . . ?
C1 C2 S2 121.49(17) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 S3 116.35(17) . . ?
C2 C3 S3 122.77(17) . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 117.3(2) . . ?
C6 C5 C12 120.2(2) . . ?
C4 C5 C12 122.5(2) . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C2 S2 C7 99.33(11) . . ?
C8 C7 S2 114.22(18) . . ?
C8 C7 H7A 108.7 . . ?
S2 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
S2 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C7 111.9(2) . . ?
N1 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C11 N1 N2 112.4(2) . . ?
C11 N1 C8 119.3(2) . . ?
N2 N1 C8 128.0(2) . . ?
N1 N2 C9 106.0(3) . . ?
N2 C9 C10 104.6(3) . . ?
N2 C9 H9 127.7 . . ?
C10 C9 H9 127.7 . . ?
C11 C10 C9 112.5(3) . . ?
C11 C10 H10 123.7 . . ?
C9 C10 H10 123.7 . . ?
C10 C11 N1 104.5(2) . . ?
C10 C11 H11 127.8 . . ?
N1 C11 H11 127.8 . . ?
C5 C12 C13 108.7(2) . . ?
C5 C12 C14 109.5(2) . . ?
C13 C12 C14 109.2(2) . . ?
C5 C12 C15 111.9(2) . . ?
C13 C12 C15 109.3(2) . . ?
C14 C12 C15 108.3(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 S3 C16 103.37(9) . . ?
C21 C16 C17 120.75(19) . . ?
C21 C16 S3 116.27(16) . . ?
C17 C16 S3 122.87(17) . . ?
C18 C17 C16 116.8(2) . . ?
C18 C17 S4 122.93(16) . . ?
C16 C17 S4 120.23(16) . . ?
C19 C18 C17 121.15(19) . . ?
C19 C18 S1 114.87(16) . 2_656 ?
C17 C18 S1 123.90(17) . 2_656 ?
C20 C19 C18 122.1(2) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 116.9(2) . . ?
C19 C20 C27 122.6(2) . . ?
C21 C20 C27 120.3(2) . . ?
C20 C21 C16 122.1(2) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C17 S4 C22 101.63(12) . . ?
C23 C22 S4 115.04(18) . . ?
C23 C22 H22A 108.5 . . ?
S4 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
S4 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N3 C23 C22 113.7(2) . . ?
N3 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
N3 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N4 N3 C26 112.2(2) . . ?
N4 N3 C23 128.9(2) . . ?
C26 N3 C23 118.8(2) . . ?
N3 N4 C24 106.6(3) . . ?
N4 C24 C25 104.8(3) . . ?
N4 C24 H24 127.6 . . ?
C25 C24 H24 127.6 . . ?
C26 C25 C24 111.9(3) . . ?
C26 C25 H25 124.1 . . ?
C24 C25 H25 124.1 . . ?
C25 C26 N3 104.5(2) . . ?
C25 C26 H26 127.7 . . ?
N3 C26 H26 127.7 . . ?
C29 C27 C20 110.5(2) . . ?
C29 C27 C28 110.8(3) . . ?
C20 C27 C28 108.5(2) . . ?
C29 C27 C30 107.6(2) . . ?
C20 C27 C30 112.3(2) . . ?
C28 C27 C30 107.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.076

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_e3314a_a
_database_code_depnum_ccdc_archive 'CCDC 1438360'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C68 H88 Ag2 N8 S8), 4(F6 Sb), 7(C H Cl2), 2(H2 O)'
_chemical_formula_sum            'C143 H187 Ag4 Cl21 F24 N16 O2 S16 Sb4'
_chemical_formula_weight         4793.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.8461(13)
_cell_length_b                   19.0515(11)
_cell_length_c                   19.1473(10)
_cell_angle_alpha                99.994(3)
_cell_angle_beta                 113.120(2)
_cell_angle_gamma                115.1260(17)
_cell_volume                     5224.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    57000
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.54

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             2394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.371
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57782
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         29.548
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             25186
_reflns_number_gt                17599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1408P)²+9.4567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25186
_refine_ls_number_parameters     1096
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2441
_refine_ls_wR_factor_gt          0.2203
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4931(8) 0.9555(11) 0.9078(8) 0.070(5) Uani 0.416(14) 1 d . . P A 1
Ag1 Ag 0.26365(3) 0.83152(3) 0.05379(3) 0.03850(13) Uani 1 1 d . . . B 4
Ag2 Ag 0.5000 0.5000 0.0000 0.0818(4) Uani 1 2 d S . P B 4
Ag3 Ag 0.5000 0.5000 0.5000 0.0739(3) Uani 1 2 d S . P B 4
S1 S 0.40725(9) 0.89239(8) 0.40667(8) 0.0264(3) Uani 1 1 d . . . B 4
C1 C 0.4546(3) 0.9119(3) 0.3419(3) 0.0229(10) Uani 1 1 d . . . B 4
C2 C 0.4057(3) 0.8605(3) 0.2568(3) 0.0228(10) Uani 1 1 d . . . B 4
C3 C 0.4529(3) 0.8812(3) 0.2144(3) 0.0221(9) Uani 1 1 d . . . B 4
C4 C 0.5411(3) 0.9513(3) 0.2547(3) 0.0258(10) Uani 1 1 d . . . B 4
H4 H 0.5716 0.9626 0.2248 0.031 Uiso 1 1 calc R U . B 4
C5 C 0.5873(3) 1.0063(3) 0.3374(3) 0.0268(10) Uani 1 1 d . . . B 4
C6 C 0.5417(3) 0.9835(3) 0.3802(3) 0.0256(10) Uani 1 1 d . . . B 4
H6 H 0.5716 1.0185 0.4373 0.031 Uiso 1 1 calc R U . B 4
S2 S 0.28943(8) 0.77408(9) 0.20230(8) 0.0302(3) Uani 1 1 d . . . B 4
C7 C 0.2286(4) 0.8241(4) 0.2106(4) 0.0381(13) Uani 1 1 d . . . B 4
H7A H 0.2410 0.8433 0.2680 0.046 Uiso 1 1 calc R U . B 4
H7B H 0.2484 0.8741 0.1967 0.046 Uiso 1 1 calc R U . B 4
C8 C 0.1256(4) 0.7572(4) 0.1487(4) 0.0397(14) Uani 1 1 d . . . B 4
H8A H 0.1178 0.7217 0.0986 0.048 Uiso 1 1 calc R U . B 4
H8B H 0.1018 0.7196 0.1745 0.048 Uiso 1 1 calc R U . B 4
C9 C 0.0691(4) 0.7963(5) 0.1225(4) 0.0433(15) Uani 1 1 d . . . B 4
H9A H 0.0031 0.7515 0.0947 0.052 Uiso 1 1 calc R U . B 4
H9B H 0.0854 0.8396 0.1729 0.052 Uiso 1 1 calc R U . B 4
C10 C 0.0840(4) 0.8375(4) 0.0644(4) 0.0393(14) Uani 1 1 d . . . B 4
H10A H 0.0510 0.8670 0.0553 0.047 Uiso 1 1 calc R U . B 4
H10B H 0.1504 0.8810 0.0918 0.047 Uiso 1 1 calc R U . B 4
N1 N 0.0535(3) 0.7787(3) -0.0164(3) 0.0346(11) Uani 1 1 d . . . B 4
N2 N 0.1121(3) 0.7644(3) -0.0315(3) 0.0381(11) Uani 1 1 d . . . B 4
C11 C 0.0592(5) 0.7078(4) -0.1118(4) 0.0490(16) Uani 1 1 d . . . B 4
H11 H 0.0811 0.6859 -0.1410 0.059 Uiso 1 1 calc R U . B 4
C12 C -0.0292(5) 0.6862(5) -0.1452(4) 0.0560(19) Uani 1 1 d . . . B 4
H12 H -0.0794 0.6475 -0.2002 0.067 Uiso 1 1 calc R U . B 4
C13 C -0.0308(4) 0.7320(4) -0.0829(4) 0.0444(15) Uani 1 1 d . . . B 4
H13 H -0.0832 0.7306 -0.0867 0.053 Uiso 1 1 calc R U . B 4
C14 C 0.6855(4) 1.0837(4) 0.3808(4) 0.0380(14) Uani 1 1 d . . . B 4
C15 C 0.7497(5) 1.0520(6) 0.3998(5) 0.064(2) Uani 1 1 d . . . B 4
H15A H 0.7371 1.0159 0.4297 0.096 Uiso 1 1 calc R U . B 4
H15B H 0.8136 1.1006 0.4344 0.096 Uiso 1 1 calc R U . B 4
H15C H 0.7396 1.0191 0.3476 0.096 Uiso 1 1 calc R U . B 4
C16 C 0.7136(5) 1.1472(5) 0.4620(4) 0.056(2) Uani 1 1 d . . . B 4
H16A H 0.6720 1.1674 0.4509 0.085 Uiso 1 1 calc R U . B 4
H16B H 0.7767 1.1954 0.4872 0.085 Uiso 1 1 calc R U . B 4
H16C H 0.7101 1.1196 0.5003 0.085 Uiso 1 1 calc R U . B 4
C17 C 0.6947(5) 1.1302(5) 0.3240(5) 0.061(2) Uani 1 1 d . . . B 4
H17A H 0.6727 1.0899 0.2696 0.091 Uiso 1 1 calc R U . B 4
H17B H 0.7593 1.1752 0.3492 0.091 Uiso 1 1 calc R U . B 4
H17C H 0.6578 1.1554 0.3170 0.091 Uiso 1 1 calc R U . B 4
S3 S 0.40126(8) 0.82533(8) 0.10539(7) 0.0244(3) Uani 1 1 d . . . B 4
C18 C 0.3687(3) 0.7186(3) 0.0915(3) 0.0236(10) Uani 1 1 d . . . B 4
C19 C 0.4361(3) 0.7000(3) 0.1218(3) 0.0244(10) Uani 1 1 d . . . B 4
C20 C 0.4060(4) 0.6156(3) 0.1117(3) 0.0272(11) Uani 1 1 d . . . B 4
C21 C 0.3122(4) 0.5528(3) 0.0667(3) 0.0286(11) Uani 1 1 d . . . B 4
H21 H 0.2936 0.4959 0.0589 0.034 Uiso 1 1 calc R U . B 4
C22 C 0.2456(3) 0.5704(3) 0.0330(3) 0.0271(10) Uani 1 1 d . . . B 4
C23 C 0.2757(3) 0.6551(3) 0.0472(3) 0.0263(10) Uani 1 1 d . . . B 4
H23 H 0.2315 0.6696 0.0262 0.032 Uiso 1 1 calc R U . B 4
S4 S 0.55377(9) 0.77795(9) 0.16340(9) 0.0323(3) Uani 1 1 d . . . B 4
C24 C 0.5471(4) 0.7738(5) 0.0652(4) 0.0462(16) Uani 1 1 d . . . B 4
H24A H 0.5042 0.7901 0.0361 0.055 Uiso 1 1 calc R U . B 4
H24B H 0.6085 0.8159 0.0768 0.055 Uiso 1 1 calc R U . B 4
C25 C 0.5151(5) 0.6871(4) 0.0086(4) 0.0454(15) Uani 1 1 d . . . B 4
H25A H 0.4542 0.6446 -0.0024 0.055 Uiso 1 1 calc R U . B 4
H25B H 0.5588 0.6712 0.0368 0.055 Uiso 1 1 calc R U . B 4
C26 C 0.5080(5) 0.6854(5) -0.0751(4) 0.0439(15) Uani 1 1 d . . . B 4
H26A H 0.4590 0.6944 -0.1067 0.053 Uiso 1 1 calc R U . B 4
H26B H 0.5669 0.7320 -0.0643 0.053 Uiso 1 1 calc R U . B 4
C27 C 0.4869(5) 0.6026(5) -0.1250(5) 0.0471(17) Uani 1 1 d . . . B 4
H27A H 0.4884 0.6048 -0.1757 0.056 Uiso 1 1 calc R U . B 4
H27B H 0.5352 0.5934 -0.0921 0.056 Uiso 1 1 calc R U . B 4
N3 N 0.3985(5) 0.5317(4) -0.1492(4) 0.0513(15) Uani 1 1 d . . . B 4
N4 N 0.3894(6) 0.4864(4) -0.1015(5) 0.063(2) Uani 1 1 d . . . B 4
C28 C 0.3023(9) 0.4301(6) -0.1374(8) 0.084(3) Uani 1 1 d . . . B 4
H28 H 0.2772 0.3897 -0.1172 0.101 Uiso 1 1 calc R U . B 4
C29 C 0.2505(10) 0.4356(8) -0.2080(9) 0.105(4) Uani 1 1 d . . . B 4
H29 H 0.1856 0.4020 -0.2443 0.126 Uiso 1 1 calc R U . B 4
C30 C 0.3159(7) 0.5027(7) -0.2143(6) 0.078(3) Uani 1 1 d . . . B 4
H30 H 0.3036 0.5232 -0.2567 0.094 Uiso 1 1 calc R U . B 4
C31 C 0.1436(4) 0.5006(4) -0.0163(3) 0.0315(12) Uani 1 1 d . . . B 4
C32 C 0.1238(4) 0.4540(4) 0.0395(4) 0.0441(15) Uani 1 1 d . . . B 4
H32A H 0.1600 0.4282 0.0525 0.066 Uiso 1 1 calc R U . B 4
H32B H 0.0582 0.4096 0.0098 0.066 Uiso 1 1 calc R U . B 4
H32C H 0.1409 0.4949 0.0912 0.066 Uiso 1 1 calc R U . B 4
C33 C 0.0819(4) 0.5350(4) -0.0424(4) 0.0434(15) Uani 1 1 d . . . B 4
H33A H 0.0973 0.5778 0.0069 0.065 Uiso 1 1 calc R U . B 4
H33B H 0.0174 0.4883 -0.0705 0.065 Uiso 1 1 calc R U . B 4
H33C H 0.0915 0.5608 -0.0805 0.065 Uiso 1 1 calc R U . B 4
C34 C 0.1216(5) 0.4372(4) -0.0952(4) 0.0496(17) Uani 1 1 d . . . B 4
H34A H 0.1345 0.4665 -0.1302 0.074 Uiso 1 1 calc R U . B 4
H34B H 0.0566 0.3911 -0.1261 0.074 Uiso 1 1 calc R U . B 4
H34C H 0.1598 0.4137 -0.0795 0.074 Uiso 1 1 calc R U . B 4
S5 S 0.48287(10) 0.58200(10) 0.15039(9) 0.0352(3) Uani 1 1 d . . . B 4
C35 C 0.5454(4) 0.6411(4) 0.2605(4) 0.0335(12) Uani 1 1 d . . . B 4
C36 C 0.5019(4) 0.6272(4) 0.3061(3) 0.0311(11) Uani 1 1 d . . . B 4
C37 C 0.5567(4) 0.6758(4) 0.3927(4) 0.0315(11) Uani 1 1 d . . . B 4
C38 C 0.6503(4) 0.7338(4) 0.4310(4) 0.0410(14) Uani 1 1 d . . . B 4
H38 H 0.6860 0.7658 0.4895 0.049 Uiso 1 1 calc DR U . B 4
C39 C 0.6930(4) 0.7459(5) 0.3849(4) 0.0429(15) Uani 1 1 d . . . B 4
C40 C 0.6386(4) 0.6984(4) 0.2991(4) 0.0424(15) Uani 1 1 d . . . B 4
H40 H 0.6664 0.7057 0.2666 0.051 Uiso 1 1 calc R U . B 4
S6 S 0.38365(9) 0.54872(10) 0.25883(9) 0.0344(3) Uani 1 1 d . . . B 4
C41 C 0.3935(4) 0.4591(4) 0.2657(5) 0.0431(15) Uani 1 1 d . . . B 4
H41A H 0.4194 0.4468 0.2327 0.052 Uiso 1 1 calc R U . B 4
H41B H 0.4347 0.4720 0.3243 0.052 Uiso 1 1 calc R U . B 4
C42 C 0.2974(4) 0.3829(4) 0.2316(4) 0.0475(16) Uani 1 1 d . . . B 4
H42A H 0.2577 0.3698 0.1725 0.057 Uiso 1 1 calc R U . B 4
H42B H 0.2709 0.3978 0.2627 0.057 Uiso 1 1 calc R U . B 4
C43 C 0.2971(6) 0.3039(5) 0.2380(4) 0.0543(18) Uani 1 1 d . . . B 4
H43A H 0.2326 0.2548 0.2070 0.065 Uiso 1 1 calc R U . B 4
H43B H 0.3283 0.2921 0.2108 0.065 Uiso 1 1 calc R U . B 4
C44 C 0.3438(5) 0.3116(5) 0.3267(4) 0.0473(16) Uani 1 1 d . . . B 4
H44A H 0.3365 0.2566 0.3253 0.057 Uiso 1 1 calc R U . B 4
H44B H 0.4104 0.3550 0.3556 0.057 Uiso 1 1 calc R U . B 4
N5 N 0.3065(4) 0.3347(3) 0.3733(3) 0.0416(12) Uani 1 1 d . . . B 4
N6 N 0.3557(4) 0.4080(4) 0.4394(4) 0.0476(14) Uani 1 1 d . . . B 4
C45 C 0.2984(7) 0.4093(6) 0.4614(6) 0.064(2) Uani 1 1 d . . . B 4
H45 H 0.3149 0.4551 0.5065 0.077 Uiso 1 1 calc R U . B 4
C46 C 0.2119(6) 0.3368(7) 0.4117(6) 0.069(2) Uani 1 1 d . . . B 4
H46 H 0.1590 0.3225 0.4154 0.082 Uiso 1 1 calc R U . B 4
C47 C 0.2196(5) 0.2905(5) 0.3562(5) 0.058(2) Uani 1 1 d . . . B 4
H47 H 0.1718 0.2360 0.3125 0.070 Uiso 1 1 calc R U . B 4
C48 C 0.7973(5) 0.8112(6) 0.4273(6) 0.059(2) Uani 1 1 d . . . B 4
C49 C 0.8381(6) 0.8690(8) 0.5158(7) 0.118(5) Uani 1 1 d . . . B 4
H49A H 0.7901 0.8725 0.5216 0.176 Uiso 1 1 calc DR U . B 4
H49B H 0.8872 0.9258 0.5293 0.176 Uiso 1 1 calc R U . B 4
H49C H 0.8633 0.8462 0.5539 0.176 Uiso 1 1 calc R U . B 4
C50 C 0.8140(6) 0.8685(7) 0.3793(8) 0.090(3) Uani 1 1 d . . . B 4
H50A H 0.8749 0.9211 0.4157 0.135 Uiso 1 1 calc R U . B 4
H50B H 0.7669 0.8821 0.3621 0.135 Uiso 1 1 calc R U . B 4
H50C H 0.8108 0.8383 0.3301 0.135 Uiso 1 1 calc R U . B 4
C51 C 0.8434(6) 0.7633(7) 0.4258(8) 0.083(3) Uani 1 1 d . . . B 4
H51A H 0.8289 0.7244 0.4527 0.125 Uiso 1 1 calc R U . B 4
H51B H 0.9101 0.8036 0.4557 0.125 Uiso 1 1 calc R U . B 4
H51C H 0.8211 0.7308 0.3680 0.125 Uiso 1 1 calc R U . B 4
S7 S 0.51317(10) 0.66298(10) 0.46000(9) 0.0337(3) Uani 1 1 d . . . B 4
C52 C 0.4325(4) 0.6938(4) 0.4280(3) 0.0276(11) Uani 1 1 d . . . B 4
C53 C 0.4574(3) 0.7772(3) 0.4342(3) 0.0253(10) Uani 1 1 d . . . B 4
C54 C 0.3870(3) 0.7918(3) 0.4039(3) 0.0244(10) Uani 1 1 d . . . B 4
C55 C 0.2963(4) 0.7284(4) 0.3748(3) 0.0287(11) Uani 1 1 d . . . B 4
H55 H 0.2497 0.7401 0.3545 0.034 Uiso 1 1 calc R U . B 4
C56 C 0.2725(4) 0.6489(3) 0.3748(3) 0.0285(11) Uani 1 1 d . . . B 4
C57 C 0.3432(4) 0.6325(4) 0.4011(3) 0.0299(11) Uani 1 1 d . . . B 4
H57 H 0.3288 0.5780 0.4002 0.036 Uiso 1 1 calc R U . B 4
S8 S 0.57405(9) 0.86076(10) 0.47933(9) 0.0329(3) Uani 1 1 d . . . B 4
C58 C 0.6238(4) 0.8733(4) 0.5874(3) 0.0341(12) Uani 1 1 d . . . B 4
H58A H 0.6090 0.8171 0.5884 0.041 Uiso 1 1 calc R U . B 4
H58B H 0.6915 0.9109 0.6164 0.041 Uiso 1 1 calc R U . B 4
C59 C 0.5906(4) 0.9097(4) 0.6352(4) 0.0360(13) Uani 1 1 d . . . B 4
H59A H 0.5235 0.8705 0.6092 0.043 Uiso 1 1 calc R U . B 4
H59B H 0.6025 0.9648 0.6327 0.043 Uiso 1 1 calc R U . B 4
C60 C 0.6398(4) 0.9224(4) 0.7255(4) 0.0365(13) Uani 1 1 d . . . B 4
H60A H 0.6370 0.8697 0.7272 0.044 Uiso 1 1 calc R U . B 4
H60B H 0.7054 0.9684 0.7533 0.044 Uiso 1 1 calc R U . B 4
C61 C 0.5992(4) 0.9447(4) 0.7734(4) 0.0359(13) Uani 1 1 d . . . B 4
H61A H 0.6029 0.9980 0.7728 0.043 Uiso 1 1 calc R U . B 4
H61B H 0.5335 0.8991 0.7457 0.043 Uiso 1 1 calc R U . B 4
N7 N 0.6476(4) 0.9555(3) 0.8598(3) 0.0381(12) Uani 1 1 d . . . B 4
N8 N 0.7101(4) 1.0332(3) 0.9212(3) 0.0407(12) Uani 1 1 d . . . B 4
C62 C 0.7463(5) 1.0191(5) 0.9891(4) 0.0492(17) Uani 1 1 d . . . B 4
H62 H 0.7925 1.0631 1.0431 0.059 Uiso 1 1 calc R U . B 4
C63 C 0.7086(7) 0.9334(5) 0.9716(5) 0.061(2) Uani 1 1 d . . . B 4
H63 H 0.7223 0.9074 1.0085 0.073 Uiso 1 1 calc R U . B 4
C64 C 0.6459(6) 0.8953(5) 0.8869(5) 0.059(2) Uani 1 1 d . . . B 4
H64 H 0.6080 0.8360 0.8535 0.071 Uiso 1 1 calc R U . B 4
C65 C 0.1733(4) 0.5801(4) 0.3438(4) 0.0363(13) Uani 1 1 d . . . B 4
C66 C 0.1137(5) 0.5567(5) 0.2514(5) 0.065(2) Uani 1 1 d . . . B 4
H66A H 0.1150 0.6067 0.2438 0.098 Uiso 1 1 calc R U . B 4
H66B H 0.0504 0.5113 0.2303 0.098 Uiso 1 1 calc R U . B 4
H66C H 0.1376 0.5371 0.2208 0.098 Uiso 1 1 calc R U . B 4
C67 C 0.1628(5) 0.5006(4) 0.3550(5) 0.0487(16) Uani 1 1 d . . . B 4
H67A H 0.1830 0.4759 0.3237 0.073 Uiso 1 1 calc R U . B 4
H67B H 0.0981 0.4595 0.3346 0.073 Uiso 1 1 calc R U . B 4
H67C H 0.2005 0.5147 0.4142 0.073 Uiso 1 1 calc R U . B 4
C68 C 0.1399(5) 0.6141(5) 0.3940(6) 0.062(2) Uani 1 1 d . . . B 4
H68A H 0.1859 0.6394 0.4535 0.093 Uiso 1 1 calc R U . B 4
H68B H 0.0815 0.5673 0.3824 0.093 Uiso 1 1 calc R U . B 4
H68C H 0.1310 0.6573 0.3782 0.093 Uiso 1 1 calc R U . B 4
Sb1 Sb 0.39903(3) 0.65272(3) 0.64942(3) 0.04868(14) Uani 1 1 d . . . C 4
F1 F 0.5207(5) 0.7120(5) 0.7360(5) 0.138(3) Uani 1 1 d . . . C 4
F4 F 0.4130(8) 0.7466(5) 0.6326(6) 0.153(4) Uani 1 1 d . . . C 4
F3 F 0.4298(5) 0.6210(5) 0.5727(3) 0.0952(19) Uani 1 1 d . . . C 4
F2 F 0.2799(5) 0.5917(6) 0.5654(4) 0.148(4) Uani 1 1 d D . . C 4
F5 F 0.3904(7) 0.5572(5) 0.6668(5) 0.133(3) Uani 1 1 d . . . C 4
F6 F 0.3679(6) 0.6757(6) 0.7268(4) 0.122(3) Uani 1 1 d . . . C 4
Sb2 Sb 0.80310(3) 0.76918(3) 0.04312(3) 0.04128(13) Uani 1 1 d D . . D 4
F9 F 0.8393(9) 0.8791(7) 0.0987(6) 0.160(8) Uani 0.733(14) 1 d D . P E 1
F8 F 0.8860(4) 0.7745(5) 0.1410(3) 0.102(2) Uani 1 1 d D . . . .
F10 F 0.7209(7) 0.7306(12) 0.0732(9) 0.214(11) Uani 0.733(14) 1 d D . P E 1
F11 F 0.7762(11) 0.6665(6) -0.0092(7) 0.210(11) Uani 0.733(14) 1 d D . P E 1
F7 F 0.7201(3) 0.7627(3) -0.0550(3) 0.0645(12) Uani 1 1 d D . . . .
F12 F 0.8916(6) 0.8166(8) 0.0151(7) 0.126(5) Uani 0.733(14) 1 d D . P E 1
C69 C 0.9437(6) 0.9677(5) 0.8685(5) 0.062(2) Uani 1 1 d . . . . .
H69 H 0.9986 1.0261 0.9084 0.075 Uiso 1 1 calc R U . . .
Cl1 Cl 0.86351(19) 0.94103(16) 0.90235(18) 0.0827(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8930(2) 0.9683(2) 0.7713(2) 0.1030(10) Uani 1 1 d . . . . .
Cl3 Cl 0.97945(18) 0.89747(16) 0.86757(18) 0.0851(8) Uani 1 1 d . . . . .
C70 C 0.9484(6) 0.1557(7) 0.6824(6) 0.074(3) Uani 1 1 d . . . . .
H70 H 0.9852 0.1619 0.7401 0.088 Uiso 1 1 calc R U . . .
Cl4 Cl 0.9608(3) 0.2483(3) 0.6877(3) 0.167(2) Uani 1 1 d . . . . .
Cl5 Cl 0.9814(4) 0.1174(4) 0.6230(4) 0.188(2) Uani 1 1 d . . . . .
Cl6 Cl 0.82999(18) 0.0778(2) 0.64134(17) 0.0970(9) Uani 1 1 d . . . . .
C71 C 0.8732(9) 0.0388(9) 0.2264(8) 0.105(4) Uani 1 1 d . . . . .
H71 H 0.8789 0.0087 0.1826 0.126 Uiso 1 1 calc R U . . .
Cl7 Cl 0.7648(4) -0.0071(5) 0.1960(4) 0.261(5) Uani 1 1 d . . . . .
Cl8 Cl 0.9056(8) 0.1424(5) 0.2299(6) 0.268(4) Uani 1 1 d . . . . .
Cl9 Cl 0.9386(9) 0.0429(10) 0.3144(6) 0.403(8) Uani 1 1 d . . . . .
C72 C 0.2359(14) 0.6811(12) 0.7857(12) 0.0765(15) Uani 0.25 1 d D . P . .
H72 H 0.2742 0.6847 0.7605 0.092 Uiso 0.25 1 calc R U P . .
Cl10 Cl 0.2175(7) 0.7617(7) 0.7965(6) 0.0765(15) Uani 0.25 1 d D . P . .
Cl11 Cl 0.1276(6) 0.5867(6) 0.7319(6) 0.0765(15) Uani 0.25 1 d D . P . .
Cl12 Cl 0.2753(7) 0.6717(7) 0.8793(6) 0.0765(15) Uani 0.25 1 d D . P . .
O2 O 0.4141(7) 0.0111(6) 0.9303(6) 0.059(3) Uani 0.584(14) 1 d . . P A 2
C73 C 0.0013(15) 0.3701(15) 0.4857(15) 0.125(3) Uani 0.25 1 d D . P . .
H73 H -0.0381 0.3936 0.4692 0.150 Uiso 0.25 1 calc R U P . .
Cl13 Cl -0.0140(9) 0.2899(10) 0.4114(8) 0.125(3) Uani 0.25 1 d D . P . .
Cl14 Cl -0.0008(10) 0.3205(10) 0.5539(9) 0.125(3) Uani 0.25 1 d D . P . .
Cl15 Cl 0.1178(9) 0.4341(8) 0.5296(9) 0.125(3) Uani 0.25 1 d D . P . .
F9A F 0.8966(9) 0.8644(9) 0.0612(12) 0.091(8) Uiso 0.267(14) 1 d D . P E 2
F12A F 0.8266(11) 0.7038(10) -0.0179(10) 0.059(5) Uiso 0.267(14) 1 d D . P E 2
F11A F 0.7016(10) 0.6638(8) 0.0204(11) 0.063(6) Uiso 0.267(14) 1 d D . P E 2
F10A F 0.7655(12) 0.8235(10) 0.0948(9) 0.057(5) Uiso 0.267(14) 1 d D . P E 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 N2 2.229(5) . ?
Ag1 N8 2.327(5) 2_676 ?
Ag1 S3 2.4503(13) . ?
Ag2 N4 2.092(8) 2_665 ?
Ag2 N4 2.092(8) . ?
Ag3 N6 2.141(6) 2_666 ?
Ag3 N6 2.141(6) . ?
S1 C54 1.775(6) . ?
S1 C1 1.795(5) . ?
C1 C6 1.377(7) . ?
C1 C2 1.402(7) . ?
C2 C3 1.410(6) . ?
C2 S2 1.773(5) . ?
C3 C4 1.375(7) . ?
C3 S3 1.786(5) . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(7) . ?
C5 C14 1.529(7) . ?
C6 H6 0.9500 . ?
S2 C7 1.808(6) . ?
C7 C8 1.538(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.515(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.459(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1 C13 1.325(8) . ?
N1 N2 1.363(6) . ?
N2 C11 1.351(8) . ?
C11 C12 1.359(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.521(10) . ?
C14 C16 1.522(8) . ?
C14 C17 1.533(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S3 C18 1.791(5) . ?
C18 C23 1.390(7) . ?
C18 C19 1.395(7) . ?
C19 C20 1.407(8) . ?
C19 S4 1.779(5) . ?
C20 C21 1.395(7) . ?
C20 S5 1.779(5) . ?
C21 C22 1.378(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(8) . ?
C22 C31 1.524(7) . ?
C23 H23 0.9500 . ?
S4 C24 1.820(7) . ?
C24 C25 1.513(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.549(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.485(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N3 1.443(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N3 C30 1.338(12) . ?
N3 N4 1.369(8) . ?
N4 C28 1.295(13) . ?
C28 C29 1.376(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.415(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.527(8) . ?
C31 C34 1.536(8) . ?
C31 C32 1.559(9) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S5 C35 1.788(6) . ?
C35 C40 1.378(8) . ?
C35 C36 1.402(8) . ?
C36 C37 1.407(8) . ?
C36 S6 1.771(6) . ?
C37 C38 1.385(8) . ?
C37 S7 1.778(6) . ?
C38 C39 1.397(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(10) . ?
C39 C48 1.546(9) . ?
C40 H40 0.9500 . ?
S6 C41 1.815(7) . ?
C41 C42 1.524(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.528(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.520(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N5 1.451(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N5 N6 1.334(8) . ?
N5 C47 1.345(9) . ?
N6 C45 1.310(10) . ?
C45 C46 1.373(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.355(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.512(14) . ?
C48 C51 1.507(12) . ?
C48 C50 1.554(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
S7 C52 1.784(5) . ?
C52 C57 1.379(8) . ?
C52 C53 1.420(8) . ?
C53 C54 1.393(7) . ?
C53 S8 1.780(5) . ?
C54 C55 1.399(7) . ?
C55 C56 1.384(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.417(8) . ?
C56 C65 1.530(7) . ?
C57 H57 0.9500 . ?
S8 C58 1.826(6) . ?
C58 C59 1.519(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.521(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.517(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 N7 1.466(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N7 C64 1.332(10) . ?
N7 N8 1.337(7) . ?
N8 C62 1.344(9) . ?
N8 Ag1 2.327(5) 2_676 ?
C62 C63 1.386(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(11) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C67 1.506(10) . ?
C65 C66 1.526(9) . ?
C65 C68 1.533(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
Sb1 F4 1.800(7) . ?
Sb1 F2 1.810(6) . ?
Sb1 F6 1.845(6) . ?
Sb1 F1 1.857(7) . ?
Sb1 F5 1.857(7) . ?
Sb1 F3 1.877(5) . ?
Sb2 F7 1.855(4) . ?
Sb2 F8 1.861(4) . ?
C69 Cl2 1.731(9) . ?
C69 Cl3 1.735(9) . ?
C69 Cl1 1.787(10) . ?
C69 H69 1.0000 . ?
C70 Cl4 1.658(11) . ?
C70 Cl5 1.693(10) . ?
C70 Cl6 1.791(10) . ?
C70 H70 1.0000 . ?
C71 Cl9 1.615(14) . ?
C71 Cl7 1.628(14) . ?
C71 Cl8 1.781(15) . ?
C71 H71 1.0000 . ?
C72 Cl10 1.709(18) . ?
C72 Cl12 1.725(18) . ?
C72 Cl11 1.746(18) . ?
C72 H72 1.0000 . ?
C73 Cl15 1.714(19) . ?
C73 Cl13 1.730(19) . ?
C73 Cl14 1.74(2) . ?
C73 H73 1.0000 . ?

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
N2 Ag1 N8 94.48(19) . 2_676 ?
N2 Ag1 S3 148.29(13) . . ?
N8 Ag1 S3 115.70(14) 2_676 . ?
N4 Ag2 N4 180.0 2_665 . ?
N6 Ag3 N6 180.0 2_666 . ?
C54 S1 C1 104.2(2) . . ?
C6 C1 C2 121.3(4) . . ?
C6 C1 S1 115.8(4) . . ?
C2 C1 S1 122.9(4) . . ?
C1 C2 C3 116.7(4) . . ?
C1 C2 S2 123.0(4) . . ?
C3 C2 S2 120.2(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 S3 115.7(4) . . ?
C2 C3 S3 123.4(4) . . ?
C3 C4 C5 122.7(4) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 116.3(5) . . ?
C4 C5 C14 121.6(5) . . ?
C6 C5 C14 122.0(5) . . ?
C1 C6 C5 122.0(5) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C2 S2 C7 103.5(3) . . ?
C8 C7 S2 106.8(4) . . ?
C8 C7 H7A 110.4 . . ?
S2 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
S2 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C9 C8 C7 112.9(5) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 113.2(5) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 C9 114.7(5) . . ?
N1 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C13 N1 N2 110.9(5) . . ?
C13 N1 C10 127.2(5) . . ?
N2 N1 C10 121.9(5) . . ?
C11 N2 N1 104.3(5) . . ?
C11 N2 Ag1 128.5(4) . . ?
N1 N2 Ag1 126.8(4) . . ?
N2 C11 C12 111.3(6) . . ?
N2 C11 H11 124.4 . . ?
C12 C11 H11 124.4 . . ?
C11 C12 C13 105.4(6) . . ?
C11 C12 H12 127.3 . . ?
C13 C12 H12 127.3 . . ?
N1 C13 C12 108.1(6) . . ?
N1 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
C15 C14 C16 108.6(6) . . ?
C15 C14 C5 107.5(6) . . ?
C16 C14 C5 112.7(5) . . ?
C15 C14 C17 110.3(6) . . ?
C16 C14 C17 107.6(6) . . ?
C5 C14 C17 110.1(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 S3 C18 104.6(2) . . ?
C3 S3 Ag1 99.13(16) . . ?
C18 S3 Ag1 109.25(16) . . ?
C23 C18 C19 121.4(5) . . ?
C23 C18 S3 118.5(4) . . ?
C19 C18 S3 120.0(4) . . ?
C18 C19 C20 117.1(5) . . ?
C18 C19 S4 121.1(4) . . ?
C20 C19 S4 121.5(4) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 S5 116.8(4) . . ?
C19 C20 S5 122.9(4) . . ?
C22 C21 C20 122.5(5) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 117.0(5) . . ?
C21 C22 C31 121.5(5) . . ?
C23 C22 C31 121.5(5) . . ?
C18 C23 C22 121.5(5) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C19 S4 C24 97.7(3) . . ?
C25 C24 S4 113.2(5) . . ?
C25 C24 H24A 108.9 . . ?
S4 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
S4 C24 H24B 108.9 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 111.7(6) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C25 110.2(6) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N3 C27 C26 113.3(5) . . ?
N3 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
N3 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C30 N3 N4 110.2(7) . . ?
C30 N3 C27 128.3(7) . . ?
N4 N3 C27 121.4(7) . . ?
C28 N4 N3 106.7(9) . . ?
C28 N4 Ag2 128.7(7) . . ?
N3 N4 Ag2 124.1(6) . . ?
N4 C28 C29 112.2(9) . . ?
N4 C28 H28 123.9 . . ?
C29 C28 H28 123.9 . . ?
C28 C29 C30 104.3(11) . . ?
C28 C29 H29 127.9 . . ?
C30 C29 H29 127.9 . . ?
N3 C30 C29 106.7(10) . . ?
N3 C30 H30 126.7 . . ?
C29 C30 H30 126.7 . . ?
C22 C31 C33 112.7(5) . . ?
C22 C31 C34 109.1(4) . . ?
C33 C31 C34 108.4(5) . . ?
C22 C31 C32 107.7(5) . . ?
C33 C31 C32 109.7(5) . . ?
C34 C31 C32 109.2(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 S5 C35 103.1(2) . . ?
C40 C35 C36 121.3(6) . . ?
C40 C35 S5 117.3(5) . . ?
C36 C35 S5 121.3(4) . . ?
C35 C36 C37 117.5(5) . . ?
C35 C36 S6 122.1(4) . . ?
C37 C36 S6 120.4(4) . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 S7 115.9(5) . . ?
C36 C37 S7 123.1(4) . . ?
C37 C38 C39 121.0(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 118.1(6) . . ?
C40 C39 C48 120.7(6) . . ?
C38 C39 C48 121.1(6) . . ?
C35 C40 C39 121.2(6) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C36 S6 C41 98.4(3) . . ?
C42 C41 S6 107.7(4) . . ?
C42 C41 H41A 110.2 . . ?
S6 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
S6 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 112.7(6) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 114.1(6) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
N5 C44 C43 112.6(6) . . ?
N5 C44 H44A 109.1 . . ?
C43 C44 H44A 109.1 . . ?
N5 C44 H44B 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
N6 N5 C47 109.8(6) . . ?
N6 N5 C44 122.8(6) . . ?
C47 N5 C44 127.3(6) . . ?
C45 N6 N5 105.7(6) . . ?
C45 N6 Ag3 127.9(6) . . ?
N5 N6 Ag3 126.4(5) . . ?
N6 C45 C46 112.3(8) . . ?
N6 C45 H45 123.8 . . ?
C46 C45 H45 123.8 . . ?
C47 C46 C45 103.6(7) . . ?
C47 C46 H46 128.2 . . ?
C45 C46 H46 128.2 . . ?
N5 C47 C46 108.5(7) . . ?
N5 C47 H47 125.7 . . ?
C46 C47 H47 125.7 . . ?
C49 C48 C51 110.3(9) . . ?
C49 C48 C39 111.5(7) . . ?
C51 C48 C39 108.4(7) . . ?
C49 C48 C50 107.1(9) . . ?
C51 C48 C50 109.9(8) . . ?
C39 C48 C50 109.6(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C37 S7 C52 104.1(2) . . ?
C57 C52 C53 120.7(5) . . ?
C57 C52 S7 115.7(4) . . ?
C53 C52 S7 123.4(4) . . ?
C54 C53 C52 117.4(5) . . ?
C54 C53 S8 120.8(4) . . ?
C52 C53 S8 121.8(4) . . ?
C53 C54 C55 121.0(5) . . ?
C53 C54 S1 122.6(4) . . ?
C55 C54 S1 116.2(4) . . ?
C56 C55 C54 121.9(5) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 117.1(5) . . ?
C55 C56 C65 121.6(5) . . ?
C57 C56 C65 121.2(5) . . ?
C52 C57 C56 121.6(5) . . ?
C52 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C53 S8 C58 101.7(3) . . ?
C59 C58 S8 114.4(4) . . ?
C59 C58 H58A 108.7 . . ?
S8 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
S8 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 C60 110.4(5) . . ?
C58 C59 H59A 109.6 . . ?
C60 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C61 C60 C59 113.2(5) . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C59 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
N7 C61 C60 111.8(5) . . ?
N7 C61 H61A 109.3 . . ?
C60 C61 H61A 109.3 . . ?
N7 C61 H61B 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61A C61 H61B 107.9 . . ?
C64 N7 N8 111.6(6) . . ?
C64 N7 C61 127.3(6) . . ?
N8 N7 C61 120.5(5) . . ?
N7 N8 C62 104.3(5) . . ?
N7 N8 Ag1 136.6(4) . 2_676 ?
C62 N8 Ag1 115.8(4) . 2_676 ?
N8 C62 C63 112.6(7) . . ?
N8 C62 H62 123.7 . . ?
C63 C62 H62 123.7 . . ?
C64 C63 C62 102.7(7) . . ?
C64 C63 H63 128.6 . . ?
C62 C63 H63 128.6 . . ?
N7 C64 C63 108.8(7) . . ?
N7 C64 H64 125.6 . . ?
C63 C64 H64 125.6 . . ?
C67 C65 C66 108.7(6) . . ?
C67 C65 C56 113.5(5) . . ?
C66 C65 C56 108.7(5) . . ?
C67 C65 C68 106.1(6) . . ?
C66 C65 C68 110.8(7) . . ?
C56 C65 C68 109.0(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
F4 Sb1 F2 90.0(5) . . ?
F4 Sb1 F6 92.0(4) . . ?
F2 Sb1 F6 91.6(4) . . ?
F4 Sb1 F1 91.9(5) . . ?
F2 Sb1 F1 178.1(5) . . ?
F6 Sb1 F1 88.4(4) . . ?
F4 Sb1 F5 176.9(5) . . ?
F2 Sb1 F5 92.1(5) . . ?
F6 Sb1 F5 90.3(4) . . ?
F1 Sb1 F5 86.0(4) . . ?
F4 Sb1 F3 93.1(4) . . ?
F2 Sb1 F3 88.6(3) . . ?
F6 Sb1 F3 174.9(3) . . ?
F1 Sb1 F3 91.2(3) . . ?
F5 Sb1 F3 84.6(3) . . ?
F7 Sb2 F8 179.4(3) . . ?
Cl2 C69 Cl3 111.9(5) . . ?
Cl2 C69 Cl1 108.7(5) . . ?
Cl3 C69 Cl1 110.8(5) . . ?
Cl2 C69 H69 108.5 . . ?
Cl3 C69 H69 108.5 . . ?
Cl1 C69 H69 108.5 . . ?
Cl4 C70 Cl5 115.6(7) . . ?
Cl4 C70 Cl6 109.1(5) . . ?
Cl5 C70 Cl6 107.5(6) . . ?
Cl4 C70 H70 108.2 . . ?
Cl5 C70 H70 108.2 . . ?
Cl6 C70 H70 108.2 . . ?
Cl9 C71 Cl7 115.9(10) . . ?
Cl9 C71 Cl8 111.4(10) . . ?
Cl7 C71 Cl8 103.3(9) . . ?
Cl9 C71 H71 108.7 . . ?
Cl7 C71 H71 108.7 . . ?
Cl8 C71 H71 108.7 . . ?
Cl10 C72 Cl12 109.0(13) . . ?
Cl10 C72 Cl11 106.3(12) . . ?
Cl12 C72 Cl11 96.9(10) . . ?
Cl10 C72 H72 114.4 . . ?
Cl12 C72 H72 114.4 . . ?
Cl11 C72 H72 114.4 . . ?
Cl15 C73 Cl13 95.2(12) . . ?
Cl15 C73 Cl14 99.5(13) . . ?
Cl13 C73 Cl14 95.9(12) . . ?
Cl15 C73 H73 120.2 . . ?
Cl13 C73 H73 120.2 . . ?
Cl14 C73 H73 120.2 . . ?

_refine_diff_density_max         1.937
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.178


####################################################################### 
# 
# 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_e3310a_a
_database_code_depnum_ccdc_archive 'CCDC 1438361'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H44 Ag N5 O3 S4.H2 O'
_chemical_formula_sum            'C34 H46 Ag N5 O4 S4'
_chemical_formula_weight         824.87

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   36.0428(10)
_cell_length_b                   12.4438(3)
_cell_length_c                   20.2117(7)
_cell_angle_alpha                90
_cell_angle_beta                 121.0560(17)
_cell_angle_gamma                90
_cell_volume                     7765.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    32000
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.54

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             3424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32086
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         30.113
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11147
_reflns_number_gt                8179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+27.6748P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11147
_refine_ls_number_parameters     433
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.061

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 0.31269(2) 0.53827(2) 0.14243(2) 0.03619(10) Uani 1 1 d . . . . .
S1 S 0.37506(2) 0.65391(6) 0.15849(5) 0.01904(16) Uani 1 1 d . . . . .
C1 C 0.41388(10) 0.7135(2) 0.24819(18) 0.0175(6) Uani 1 1 d . . . . .
C2 C 0.44562(9) 0.6558(2) 0.31210(18) 0.0168(5) Uani 1 1 d . . . . .
C3 C 0.47412(10) 0.7150(3) 0.37832(18) 0.0180(6) Uani 1 1 d . . . . .
C4 C 0.46938(10) 0.8255(3) 0.38102(18) 0.0201(6) Uani 1 1 d . . . . .
H4 H 0.4890 0.8633 0.4267 0.024 Uiso 1 1 calc R U . . .
C5 C 0.43690(10) 0.8822(3) 0.31916(19) 0.0199(6) Uani 1 1 d . . . . .
C6 C 0.40942(10) 0.8241(2) 0.25266(18) 0.0194(6) Uani 1 1 d . . . . .
H6 H 0.3870 0.8608 0.2091 0.023 Uiso 1 1 calc R U . . .
S2 S 0.44858(3) 0.51372(6) 0.30922(5) 0.02381(17) Uani 1 1 d . . . . .
C7 C 0.40753(12) 0.4788(3) 0.3318(2) 0.0252(7) Uani 1 1 d . . . . .
H7A H 0.4171 0.5006 0.3854 0.030 Uiso 1 1 calc R U . . .
H7B H 0.3801 0.5167 0.2964 0.030 Uiso 1 1 calc R U . . .
C8 C 0.40047(12) 0.3578(3) 0.3230(2) 0.0266(7) Uani 1 1 d . . . . .
H8A H 0.4283 0.3210 0.3579 0.032 Uiso 1 1 calc R U . . .
H8B H 0.3912 0.3371 0.2693 0.032 Uiso 1 1 calc R U . . .
C9 C 0.36639(13) 0.3193(3) 0.3416(2) 0.0326(8) Uani 1 1 d . . . . .
H9A H 0.3688 0.2403 0.3482 0.039 Uiso 1 1 calc R U . . .
H9B H 0.3731 0.3512 0.3914 0.039 Uiso 1 1 calc R U . . .
C10 C 0.31986(12) 0.3472(3) 0.2808(2) 0.0346(8) Uani 1 1 d . . . . .
H10A H 0.3003 0.3207 0.2980 0.041 Uiso 1 1 calc R U . . .
H10B H 0.3168 0.4263 0.2756 0.041 Uiso 1 1 calc R U . . .
N1 N 0.30707(10) 0.3003(3) 0.20602(19) 0.0311(7) Uani 1 1 d . . . . .
C11 C 0.29831(13) 0.1961(3) 0.1848(3) 0.0399(9) Uani 1 1 d . . . . .
H11 H 0.2981 0.1388 0.2157 0.048 Uiso 1 1 calc R U . . .
C12 C 0.28980(15) 0.1881(4) 0.1106(3) 0.0449(10) Uani 1 1 d . . . . .
H12 H 0.2826 0.1252 0.0797 0.054 Uiso 1 1 calc R U . . .
C13 C 0.29393(14) 0.2914(4) 0.0907(3) 0.0431(10) Uani 1 1 d . . . . .
H13 H 0.2896 0.3110 0.0418 0.052 Uiso 1 1 calc R U . . .
N2 N 0.30475(11) 0.3606(3) 0.1482(2) 0.0360(7) Uani 1 1 d . . . . .
C14 C 0.43456(12) 1.0046(3) 0.3221(2) 0.0296(7) Uani 1 1 d . . . . .
C15 C 0.4745(2) 1.0507(4) 0.3235(5) 0.080(2) Uani 1 1 d . . . . .
H15A H 0.4738 1.0301 0.2760 0.120 Uiso 1 1 calc R U . . .
H15B H 0.5008 1.0220 0.3683 0.120 Uiso 1 1 calc R U . . .
H15C H 0.4744 1.1292 0.3271 0.120 Uiso 1 1 calc R U . . .
C16 C 0.4358(3) 1.0387(4) 0.3945(3) 0.072(2) Uani 1 1 d . . . . .
H16A H 0.4401 1.1167 0.4010 0.108 Uiso 1 1 calc R U . . .
H16B H 0.4597 1.0021 0.4390 0.108 Uiso 1 1 calc R U . . .
H16C H 0.4084 1.0197 0.3907 0.108 Uiso 1 1 calc R U . . .
C17 C 0.39491(19) 1.0501(3) 0.2532(3) 0.0555(14) Uani 1 1 d . . . . .
H17A H 0.3690 1.0238 0.2522 0.083 Uiso 1 1 calc R U . . .
H17B H 0.3940 1.0276 0.2060 0.083 Uiso 1 1 calc R U . . .
H17C H 0.3958 1.1288 0.2564 0.083 Uiso 1 1 calc R U . . .
S3 S 0.51633(3) 0.65523(7) 0.46392(5) 0.02135(16) Uani 1 1 d . . . . .
C18 C 0.54991(10) 0.5941(3) 0.43386(18) 0.0189(6) Uani 1 1 d . . . . .
C19 C 0.57025(10) 0.6512(3) 0.40104(18) 0.0185(6) Uani 1 1 d . . . . .
C20 C 0.59544(10) 0.5904(2) 0.37932(18) 0.0180(6) Uani 1 1 d . . . . .
C21 C 0.60156(11) 0.4813(3) 0.3938(2) 0.0225(6) Uani 1 1 d . . . . .
H21 H 0.6187 0.4428 0.3786 0.027 Uiso 1 1 calc R U . . .
C22 C 0.58312(11) 0.4257(3) 0.4303(2) 0.0228(6) Uani 1 1 d . . . . .
C23 C 0.55677(11) 0.4849(3) 0.44837(19) 0.0219(6) Uani 1 1 d . . . . .
H23 H 0.5430 0.4491 0.4715 0.026 Uiso 1 1 calc R U . . .
S4 S 0.56369(3) 0.79162(7) 0.38311(5) 0.02315(17) Uani 1 1 d . . . . .
C24 C 0.59669(13) 0.8453(3) 0.4799(2) 0.0309(8) Uani 1 1 d . . . . .
H24A H 0.5917 0.9238 0.4782 0.037 Uiso 1 1 calc R U . . .
H24B H 0.5870 0.8130 0.5133 0.037 Uiso 1 1 calc R U . . .
C25 C 0.64511(13) 0.8254(3) 0.5165(2) 0.0324(8) Uani 1 1 d . . . . .
H25A H 0.6500 0.7474 0.5148 0.039 Uiso 1 1 calc R U . . .
H25B H 0.6600 0.8471 0.5715 0.039 Uiso 1 1 calc R U . . .
C26 C 0.66547(12) 0.8855(3) 0.4774(2) 0.0291(7) Uani 1 1 d . . . . .
H26A H 0.6473 0.8767 0.4207 0.035 Uiso 1 1 calc R U . . .
H26B H 0.6671 0.9632 0.4894 0.035 Uiso 1 1 calc R U . . .
C27 C 0.71046(12) 0.8422(4) 0.5057(3) 0.0391(9) Uani 1 1 d . . . . .
H27A H 0.7289 0.8570 0.5617 0.047 Uiso 1 1 calc R U . . .
H27B H 0.7087 0.7633 0.4988 0.047 Uiso 1 1 calc R U . . .
N3 N 0.73130(9) 0.8876(3) 0.46629(18) 0.0297(6) Uani 1 1 d . . . . .
N4 N 0.77033(10) 0.9365(3) 0.50672(19) 0.0304(7) Uani 1 1 d . . . . .
C28 C 0.78134(13) 0.9595(3) 0.4547(2) 0.0327(8) Uani 1 1 d . . . . .
H28 H 0.8074 0.9947 0.4663 0.039 Uiso 1 1 calc R U . . .
C29 C 0.75028(13) 0.9258(4) 0.3820(2) 0.0378(9) Uani 1 1 d . . . . .
H29 H 0.7506 0.9332 0.3355 0.045 Uiso 1 1 calc R U . . .
C30 C 0.71871(13) 0.8791(3) 0.3911(2) 0.0372(9) Uani 1 1 d . . . . .
H30 H 0.6928 0.8467 0.3516 0.045 Uiso 1 1 calc R U . . .
C31 C 0.59003(15) 0.3053(3) 0.4460(3) 0.0398(10) Uani 1 1 d . . . . .
C32 C 0.6386(3) 0.2872(5) 0.5069(5) 0.0880(13) Uani 1 1 d . . . . .
H32A H 0.6450 0.2101 0.5124 0.132 Uiso 1 1 calc R U . . .
H32B H 0.6451 0.3167 0.5567 0.132 Uiso 1 1 calc R U . . .
H32C H 0.6565 0.3235 0.4902 0.132 Uiso 1 1 calc R U . . .
C33 C 0.5821(3) 0.2461(5) 0.3772(5) 0.0880(13) Uani 1 1 d . . . . .
H33A H 0.5870 0.1692 0.3891 0.132 Uiso 1 1 calc R U . . .
H33B H 0.6020 0.2717 0.3611 0.132 Uiso 1 1 calc R U . . .
H33C H 0.5522 0.2577 0.3353 0.132 Uiso 1 1 calc R U . . .
C34 C 0.5650(3) 0.2586(5) 0.4793(5) 0.0880(13) Uani 1 1 d . . . . .
H34A H 0.5341 0.2751 0.4454 0.132 Uiso 1 1 calc R U . . .
H34B H 0.5753 0.2896 0.5305 0.132 Uiso 1 1 calc R U . . .
H34C H 0.5690 0.1805 0.4839 0.132 Uiso 1 1 calc R U . . .
N5 N 0.2906(2) 0.6713(6) 0.2443(3) 0.088(2) Uani 1 1 d . . . . .
O1 O 0.32591(17) 0.6997(5) 0.2548(3) 0.108(2) Uani 1 1 d . . . . .
O2 O 0.2719(2) 0.5961(5) 0.1991(3) 0.0967(17) Uani 1 1 d . . . . .
O3 O 0.2738(2) 0.7184(7) 0.2747(4) 0.162(3) Uani 1 1 d . . . . .
O4 O 0.1925(3) 0.4933(13) 0.1783(6) 0.236(6) Uani 1 1 d D . . . .
H4B H 0.213(2) 0.531(7) 0.211(5) 0.235 Uiso 1 1 d D U . . .
H4C H 0.189(3) 0.439(5) 0.146(6) 0.235 Uiso 1 1 d D U . . .


_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 N2 2.239(3) . ?
Ag1 N4 2.373(3) 8_465 ?
Ag1 O2 2.395(5) . ?
Ag1 S1 2.5451(8) . ?
S1 C20 1.782(3) 2_655 ?
S1 C1 1.782(3) . ?
C1 C6 1.394(4) . ?
C1 C2 1.403(4) . ?
C2 C3 1.404(4) . ?
C2 S2 1.774(3) . ?
C3 C4 1.390(4) . ?
C3 S3 1.773(3) . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 C14 1.529(5) . ?
C6 H6 0.9500 . ?
S2 C7 1.813(3) . ?
C7 C8 1.523(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.534(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.456(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1 C11 1.351(5) . ?
N1 N2 1.355(4) . ?
C11 C12 1.371(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 N2 1.333(6) . ?
C13 H13 0.9500 . ?
C14 C17 1.500(6) . ?
C14 C16 1.501(6) . ?
C14 C15 1.536(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S3 C18 1.781(3) . ?
C18 C23 1.385(5) . ?
C18 C19 1.409(4) . ?
C19 C20 1.415(4) . ?
C19 S4 1.776(3) . ?
C20 C21 1.382(4) . ?
C20 S1 1.782(3) 2_655 ?
C21 C22 1.403(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 C31 1.526(5) . ?
C23 H23 0.9500 . ?
S4 C24 1.813(4) . ?
C24 C25 1.524(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.513(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N3 1.461(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N3 C30 1.348(5) . ?
N3 N4 1.353(4) . ?
N4 C28 1.333(5) . ?
N4 Ag1 2.373(3) 8_566 ?
C28 C29 1.375(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.467(9) . ?
C31 C34 1.495(7) . ?
C31 C32 1.552(9) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N5 O3 1.212(7) . ?
N5 O1 1.228(8) . ?
N5 O2 1.238(8) . ?
O4 H4B 0.85(3) . ?
O4 H4C 0.90(3) . ?

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
N2 Ag1 N4 99.64(12) . 8_465 ?
N2 Ag1 O2 98.35(17) . . ?
N4 Ag1 O2 108.99(16) 8_465 . ?
N2 Ag1 S1 132.81(9) . . ?
N4 Ag1 S1 94.12(8) 8_465 . ?
O2 Ag1 S1 119.31(17) . . ?
C20 S1 C1 106.96(14) 2_655 . ?
C20 S1 Ag1 112.18(11) 2_655 . ?
C1 S1 Ag1 122.90(10) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 S1 114.9(2) . . ?
C2 C1 S1 124.3(2) . . ?
C1 C2 C3 117.2(3) . . ?
C1 C2 S2 121.0(2) . . ?
C3 C2 S2 121.8(2) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 S3 115.9(2) . . ?
C2 C3 S3 123.2(2) . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 117.1(3) . . ?
C4 C5 C14 120.7(3) . . ?
C6 C5 C14 122.0(3) . . ?
C5 C6 C1 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C2 S2 C7 99.19(14) . . ?
C8 C7 S2 108.4(2) . . ?
C8 C7 H7A 110.0 . . ?
S2 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
S2 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C7 C8 C9 112.7(3) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 114.9(3) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N1 C10 C9 111.9(3) . . ?
N1 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 N1 N2 111.0(4) . . ?
C11 N1 C10 127.7(3) . . ?
N2 N1 C10 121.3(3) . . ?
N1 C11 C12 107.5(4) . . ?
N1 C11 H11 126.3 . . ?
C12 C11 H11 126.2 . . ?
C11 C12 C13 104.7(4) . . ?
C11 C12 H12 127.6 . . ?
C13 C12 H12 127.6 . . ?
N2 C13 C12 112.1(4) . . ?
N2 C13 H13 124.0 . . ?
C12 C13 H13 124.0 . . ?
C13 N2 N1 104.7(3) . . ?
C13 N2 Ag1 125.5(3) . . ?
N1 N2 Ag1 129.7(3) . . ?
C17 C14 C16 109.5(4) . . ?
C17 C14 C5 112.6(3) . . ?
C16 C14 C5 110.2(3) . . ?
C17 C14 C15 108.1(5) . . ?
C16 C14 C15 108.7(5) . . ?
C5 C14 C15 107.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.4 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 S3 C18 103.79(14) . . ?
C23 C18 C19 121.0(3) . . ?
C23 C18 S3 115.2(2) . . ?
C19 C18 S3 123.7(2) . . ?
C18 C19 C20 116.7(3) . . ?
C18 C19 S4 123.1(2) . . ?
C20 C19 S4 120.2(2) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 S1 117.5(2) . 2_655 ?
C19 C20 S1 121.1(2) . 2_655 ?
C20 C21 C22 121.9(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 116.8(3) . . ?
C23 C22 C31 121.6(3) . . ?
C21 C22 C31 121.5(3) . . ?
C18 C23 C22 122.3(3) . . ?
C18 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C19 S4 C24 101.45(16) . . ?
C25 C24 S4 114.4(2) . . ?
C25 C24 H24A 108.7 . . ?
S4 C24 H24A 108.6 . . ?
C25 C24 H24B 108.7 . . ?
S4 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 113.9(3) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 109.8(3) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N3 C27 C26 114.1(3) . . ?
N3 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
N3 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C30 N3 N4 110.9(3) . . ?
C30 N3 C27 128.0(3) . . ?
N4 N3 C27 120.8(3) . . ?
C28 N4 N3 105.1(3) . . ?
C28 N4 Ag1 127.4(3) . 8_566 ?
N3 N4 Ag1 127.3(2) . 8_566 ?
N4 C28 C29 111.6(4) . . ?
N4 C28 H28 124.2 . . ?
C29 C28 H28 124.2 . . ?
C30 C29 C28 105.1(4) . . ?
C30 C29 H29 127.4 . . ?
C28 C29 H29 127.4 . . ?
N3 C30 C29 107.3(4) . . ?
N3 C30 H30 126.3 . . ?
C29 C30 H30 126.3 . . ?
C33 C31 C34 111.4(5) . . ?
C33 C31 C22 111.4(4) . . ?
C34 C31 C22 113.8(4) . . ?
C33 C31 C32 105.5(5) . . ?
C34 C31 C32 106.4(5) . . ?
C22 C31 C32 107.7(4) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 N5 O1 121.1(8) . . ?
O3 N5 O2 120.9(8) . . ?
O1 N5 O2 117.9(5) . . ?
N5 O2 Ag1 110.1(4) . . ?
H4B O4 H4C 136(6) . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.114

_shelxl_version_number           2014-3


####################################################################### 
# 
# 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_e2241a
_database_code_depnum_ccdc_archive 'CCDC 1438362'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C64 H80 Ag2 N8 S8, 2(F6 Sb), 2(C H Cl3)'

_chemical_formula_sum            'C66 H82 Ag2 Cl6 F12 N8 S8 Sb2'

_chemical_formula_weight         2143.82



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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'



_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1

_symmetry_space_group_name_Hall  '-P 1'



loop_

_symmetry_equiv_pos_as_xyz


'x, y, z'
'-x, -y, -z'



_cell_length_a                   15.6888(4)

_cell_length_b                   17.4322(5)

_cell_length_c                   17.6605(5)

_cell_angle_alpha                80.5980(10)

_cell_angle_beta                 76.5880(10)

_cell_angle_gamma                71.0250(10)

_cell_volume                     4422.6(2)

_cell_formula_units_Z            2

_cell_measurement_temperature    173(2)

_cell_measurement_reflns_used    9054

_cell_measurement_theta_min      2.37

_cell_measurement_theta_max      27.22



_exptl_crystal_description       prism

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.08

_exptl_crystal_size_mid          0.06

_exptl_crystal_size_min          0.06

_exptl_crystal_density_meas      none

_exptl_crystal_density_diffrn    1.610

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2136

_exptl_absorpt_coefficient_mu    1.477

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.8910

_exptl_absorpt_correction_T_max  0.9166

_exptl_absorpt_process_details   sadabs



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      173(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            176449

_diffrn_reflns_av_R_equivalents  0.0365

_diffrn_reflns_av_sigmaI/netI    0.0325

_diffrn_reflns_limit_h_min       -19

_diffrn_reflns_limit_h_max       22

_diffrn_reflns_limit_k_min       -22

_diffrn_reflns_limit_k_max       24

_diffrn_reflns_limit_l_min       -24

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         1.40

_diffrn_reflns_theta_max         29.13

_reflns_number_total             23624

_reflns_number_gt                16316

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1255P)²+13.6176P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         23624

_refine_ls_number_parameters     952

_refine_ls_number_restraints     24

_refine_ls_R_factor_all          0.0973

_refine_ls_R_factor_gt           0.0646

_refine_ls_wR_factor_ref         0.2215

_refine_ls_wR_factor_gt          0.1905

_refine_ls_goodness_of_fit_ref   1.034

_refine_ls_restrained_S_all      1.037

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group


















































































































































































































Ag1 Ag 0.26102(3) 0.35925(3) 1.01562(2) 0.04058(12) Uani 1 1 d . . .
Ag2 Ag 0.27892(3) -0.06822(2) 0.66277(3) 0.03890(12) Uani 1 1 d . . .
S1 S 0.51394(8) 0.22132(9) 0.72789(8) 0.0363(3) Uani 1 1 d . . .
C1 C 0.4142(3) 0.3068(3) 0.7448(3) 0.0317(10) Uani 1 1 d . . .
C2 C 0.3508(3) 0.3145(3) 0.8161(3) 0.0301(10) Uani 1 1 d . . .
C3 C 0.2694(3) 0.3799(3) 0.8184(3) 0.0312(10) Uani 1 1 d . . .
C4 C 0.2574(4) 0.4399(3) 0.7568(3) 0.0342(11) Uani 1 1 d . . .
H4 H 0.2021 0.4839 0.7607 0.041 Uiso 1 1 calc R . .
C5 C 0.3241(4) 0.4376(3) 0.6891(3) 0.0353(11) Uani 1 1 d . . .
C6 C 0.4014(4) 0.3688(3) 0.6844(3) 0.0357(11) Uani 1 1 d . . .
H6 H 0.4470 0.3644 0.6380 0.043 Uiso 1 1 calc R . .
S2 S 0.37288(9) 0.24755(8) 0.90169(7) 0.0329(3) Uani 1 1 d . . .
C7 C 0.4874(4) 0.2481(4) 0.9111(3) 0.0411(13) Uani 1 1 d . . .
H7A H 0.4899 0.2389 0.9675 0.049 Uiso 1 1 calc R . .
H7B H 0.5333 0.2008 0.8860 0.049 Uiso 1 1 calc R . .
C8 C 0.5169(4) 0.3221(4) 0.8780(4) 0.0448(13) Uani 1 1 d . . .
H8A H 0.5199 0.3288 0.8208 0.054 Uiso 1 1 calc R . .
H8B H 0.5798 0.3121 0.8867 0.054 Uiso 1 1 calc R . .
C9 C 0.4562(4) 0.4021(4) 0.9109(3) 0.0437(13) Uani 1 1 d . . .
H9A H 0.4809 0.4470 0.8839 0.052 Uiso 1 1 calc R . .
H9B H 0.3934 0.4142 0.9009 0.052 Uiso 1 1 calc R . .
N1 N 0.4521(3) 0.3979(3) 0.9949(3) 0.0421(11) Uani 1 1 d . . .
N2 N 0.3817(4) 0.3809(3) 1.0474(3) 0.0456(12) Uani 1 1 d . . .
C10 C 0.4064(6) 0.3727(5) 1.1165(4) 0.0605(18) Uani 1 1 d . . .
H10 H 0.3699 0.3605 1.1651 0.073 Uiso 1 1 calc R . .
C11 C 0.4899(6) 0.3837(5) 1.1093(4) 0.066(2) Uani 1 1 d . . .
H11 H 0.5212 0.3816 1.1500 0.079 Uiso 1 1 calc R . .
C12 C 0.5191(5) 0.3985(5) 1.0304(4) 0.0577(17) Uani 1 1 d . . .
H12 H 0.5760 0.4076 1.0054 0.069 Uiso 1 1 calc R . .
C13 C 0.3148(4) 0.5064(4) 0.6215(3) 0.0469(14) Uani 1 1 d . . .
C14 C 0.3444(6) 0.4691(5) 0.5418(4) 0.068(2) Uani 1 1 d . . .
H14A H 0.3422 0.5129 0.4991 0.101 Uiso 1 1 calc R . .
H14B H 0.3025 0.4390 0.5387 0.101 Uiso 1 1 calc R . .
H14C H 0.4071 0.4320 0.5375 0.101 Uiso 1 1 calc R . .
C15 C 0.3788(6) 0.5558(5) 0.6240(5) 0.074(2) Uani 1 1 d . . .
H15A H 0.3740 0.5997 0.5813 0.112 Uiso 1 1 calc R . .
H15B H 0.4423 0.5200 0.6182 0.112 Uiso 1 1 calc R . .
H15C H 0.3611 0.5792 0.6742 0.112 Uiso 1 1 calc R . .
C16 C 0.2156(5) 0.5630(4) 0.6281(4) 0.0590(18) Uani 1 1 d . . .
H16A H 0.2001 0.5944 0.6732 0.088 Uiso 1 1 calc R . .
H16B H 0.1736 0.5302 0.6350 0.088 Uiso 1 1 calc R . .
H16C H 0.2100 0.6003 0.5804 0.088 Uiso 1 1 calc R . .
S3 S 0.17749(8) 0.39275(8) 0.90201(7) 0.0329(3) Uani 1 1 d . . .
C17 C 0.1340(3) 0.3090(3) 0.9045(3) 0.0339(11) Uani 1 1 d . . .
C18 C 0.0820(3) 0.3082(3) 0.8498(3) 0.0331(11) Uani 1 1 d . . .
C19 C 0.0495(4) 0.2416(3) 0.8564(3) 0.0361(11) Uani 1 1 d . . .
C20 C 0.0616(4) 0.1816(4) 0.9197(3) 0.0425(13) Uani 1 1 d . . .
H20 H 0.0372 0.1375 0.9238 0.051 Uiso 1 1 calc R . .
C21 C 0.1075(4) 0.1848(4) 0.9760(3) 0.0426(13) Uani 1 1 d . . .
C22 C 0.1451(4) 0.2487(3) 0.9666(3) 0.0398(12) Uani 1 1 d . . .
H22 H 0.1792 0.2512 1.0037 0.048 Uiso 1 1 calc R . .
S4 S 0.05749(9) 0.39128(8) 0.77683(8) 0.0374(3) Uani 1 1 d . . .
C23 C -0.0626(4) 0.4407(4) 0.8185(5) 0.0552(17) Uani 1 1 d . . .
H23A H -0.0890 0.4846 0.7798 0.066 Uiso 1 1 calc R . .
H23B H -0.0967 0.4002 0.8275 0.066 Uiso 1 1 calc R . .
C24 C -0.0773(5) 0.4768(4) 0.8948(4) 0.0596(19) Uani 1 1 d . . .
H24A H -0.1439 0.4941 0.9170 0.071 Uiso 1 1 calc R . .
H24B H -0.0470 0.4338 0.9324 0.071 Uiso 1 1 calc R . .
C25 C -0.0414(4) 0.5488(4) 0.8877(3) 0.0474(15) Uani 1 1 d . . .
H25A H -0.0492 0.5653 0.9406 0.057 Uiso 1 1 calc R . .
H25B H 0.0251 0.5322 0.8652 0.057 Uiso 1 1 calc R . .
N3 N -0.0879(3) 0.6184(3) 0.8391(3) 0.0384(10) Uani 1 1 d . . .
N4 N -0.1759(3) 0.6621(3) 0.8633(3) 0.0419(11) Uani 1 1 d . . .
C26 C -0.1958(4) 0.7195(4) 0.8039(3) 0.0511(16) Uani 1 1 d . . .
H26 H -0.2535 0.7602 0.8043 0.061 Uiso 1 1 calc R . .
C27 C -0.1227(5) 0.7120(4) 0.7430(4) 0.0581(18) Uani 1 1 d . . .
H27 H -0.1198 0.7446 0.6944 0.070 Uiso 1 1 calc R . .
C28 C -0.0546(5) 0.6470(4) 0.7673(4) 0.0512(15) Uani 1 1 d . . .
H28 H 0.0057 0.6260 0.7382 0.061 Uiso 1 1 calc R . .
C29 C 0.1206(4) 0.1207(4) 1.0471(4) 0.0531(16) Uani 1 1 d D . .
C30 C 0.2244(10) 0.0782(15) 1.0330(17) 0.071(2) Uani 0.33(2) 1 d PD . .
H30A H 0.2368 0.0238 1.0616 0.106 Uiso 0.33(2) 1 calc PR . .
H30B H 0.2551 0.1104 1.0514 0.106 Uiso 0.33(2) 1 calc PR . .
H30C H 0.2477 0.0732 0.9769 0.106 Uiso 0.33(2) 1 calc PR . .
C31 C 0.0655(18) 0.0618(16) 1.0510(16) 0.071(2) Uani 0.33(2) 1 d PD . .
H31A H 0.0742 0.0448 0.9988 0.106 Uiso 0.33(2) 1 calc PR . .
H31B H 0.0002 0.0889 1.0696 0.106 Uiso 0.33(2) 1 calc PR . .
H31C H 0.0868 0.0138 1.0870 0.106 Uiso 0.33(2) 1 calc PR . .
C32 C 0.089(2) 0.1680(14) 1.1207(12) 0.071(2) Uani 0.33(2) 1 d PD . .
H32A H 0.0771 0.1309 1.1672 0.106 Uiso 0.33(2) 1 calc PR . .
H32B H 0.0320 0.2123 1.1160 0.106 Uiso 0.33(2) 1 calc PR . .
H32C H 0.1365 0.1906 1.1254 0.106 Uiso 0.33(2) 1 calc PR . .
S5 S -0.01525(9) 0.22959(9) 0.79036(8) 0.0396(3) Uani 1 1 d . . .
C33 C 0.0701(3) 0.2122(3) 0.7036(3) 0.0323(10) Uani 1 1 d . . .
C34 C 0.1470(3) 0.1413(3) 0.6959(3) 0.0294(10) Uani 1 1 d . . .
C35 C 0.2143(3) 0.1412(3) 0.6280(3) 0.0292(10) Uani 1 1 d . . .
C36 C 0.2011(3) 0.2030(3) 0.5671(3) 0.0298(10) Uani 1 1 d . . .
H36 H 0.2476 0.2000 0.5213 0.036 Uiso 1 1 calc R . .
C37 C 0.1217(3) 0.2690(3) 0.5714(3) 0.0319(10) Uani 1 1 d . . .
C38 C 0.0581(3) 0.2721(3) 0.6411(3) 0.0330(10) Uani 1 1 d . . .
H38 H 0.0039 0.3173 0.6464 0.040 Uiso 1 1 calc R . .
S6 S 0.16029(9) 0.05503(8) 0.76552(8) 0.0364(3) Uani 1 1 d . . .
C39 C 0.0530(4) 0.0281(4) 0.7793(4) 0.0480(14) Uani 1 1 d . . .
H39A H 0.0666 -0.0308 0.7965 0.058 Uiso 1 1 calc R . .
H39B H 0.0091 0.0575 0.8228 0.058 Uiso 1 1 calc R . .
C40 C 0.0052(4) 0.0450(4) 0.7111(4) 0.0456(14) Uani 1 1 d . . .
H40A H -0.0147 0.1048 0.6976 0.055 Uiso 1 1 calc R . .
H40B H -0.0510 0.0277 0.7285 0.055 Uiso 1 1 calc R . .
C41 C 0.0593(4) 0.0051(4) 0.6367(4) 0.0459(14) Uani 1 1 d . . .
H41A H 0.0207 0.0219 0.5963 0.055 Uiso 1 1 calc R . .
H41B H 0.1142 0.0240 0.6166 0.055 Uiso 1 1 calc R . .
N5 N 0.0883(3) -0.0841(3) 0.6511(4) 0.0490(13) Uani 1 1 d . . .
N6 N 0.1723(4) -0.1257(3) 0.6632(4) 0.0581(16) Uani 1 1 d . . .
C42 C 0.0373(5) -0.1349(5) 0.6567(7) 0.079(3) Uani 1 1 d . . .
H42 H -0.0247 -0.1200 0.6504 0.095 Uiso 1 1 calc R . .
C43 C 0.0923(6) -0.2115(5) 0.6733(8) 0.099(4) Uani 1 1 d . . .
H43 H 0.0764 -0.2607 0.6803 0.119 Uiso 1 1 calc R . .
C44 C 0.1742(5) -0.2038(4) 0.6777(7) 0.082(3) Uani 1 1 d . . .
H44 H 0.2255 -0.2477 0.6895 0.099 Uiso 1 1 calc R . .
C45 C 0.1063(4) 0.3382(3) 0.5065(3) 0.0376(11) Uani 1 1 d . . .
C46 C 0.1875(5) 0.3267(4) 0.4388(4) 0.0522(16) Uani 1 1 d . . .
H46A H 0.2423 0.3254 0.4573 0.078 Uiso 1 1 calc R . .
H46B H 0.1745 0.3719 0.3980 0.078 Uiso 1 1 calc R . .
H46C H 0.1982 0.2752 0.4173 0.078 Uiso 1 1 calc R . .
C47 C 0.0204(4) 0.3435(4) 0.4763(4) 0.0494(15) Uani 1 1 d . . .
H47A H 0.0283 0.2917 0.4568 0.074 Uiso 1 1 calc R . .
H47B H 0.0112 0.3874 0.4338 0.074 Uiso 1 1 calc R . .
H47C H -0.0332 0.3548 0.5190 0.074 Uiso 1 1 calc R . .
C48 C 0.0928(5) 0.4191(4) 0.5403(4) 0.0551(16) Uani 1 1 d . . .
H48A H 0.0352 0.4321 0.5787 0.083 Uiso 1 1 calc R . .
H48B H 0.0904 0.4631 0.4978 0.083 Uiso 1 1 calc R . .
H48C H 0.1442 0.4130 0.5657 0.083 Uiso 1 1 calc R . .
S7 S 0.32112(8) 0.06218(7) 0.61249(7) 0.0283(2) Uani 1 1 d . . .
C49 C 0.3810(3) 0.0736(3) 0.6833(3) 0.0299(10) Uani 1 1 d . . .
C50 C 0.4009(4) 0.0099(3) 0.7416(3) 0.0345(11) Uani 1 1 d . . .
H50 H 0.3764 -0.0342 0.7461 0.041 Uiso 1 1 calc R . .
C51 C 0.4558(4) 0.0094(3) 0.7934(3) 0.0398(13) Uani 1 1 d . . .
C52 C 0.4855(4) 0.0769(3) 0.7874(3) 0.0397(13) Uani 1 1 d . . .
H52 H 0.5208 0.0791 0.8235 0.048 Uiso 1 1 calc R . .
C53 C 0.4653(3) 0.1422(3) 0.7300(3) 0.0318(10) Uani 1 1 d . . .
C54 C 0.4150(3) 0.1396(3) 0.6746(3) 0.0282(9) Uani 1 1 d . . .
S8 S 0.39928(8) 0.21616(7) 0.59502(7) 0.0307(3) Uani 1 1 d . . .
C55 C 0.5159(4) 0.1908(3) 0.5391(3) 0.0356(11) Uani 1 1 d . . .
H55A H 0.5218 0.2366 0.4990 0.043 Uiso 1 1 calc R . .
H55B H 0.5586 0.1848 0.5746 0.043 Uiso 1 1 calc R . .
C56 C 0.5444(4) 0.1134(3) 0.4989(3) 0.0365(11) Uani 1 1 d . . .
H56A H 0.6111 0.0989 0.4772 0.044 Uiso 1 1 calc R . .
H56B H 0.5334 0.0685 0.5382 0.044 Uiso 1 1 calc R . .
C57 C 0.4936(4) 0.1206(3) 0.4337(3) 0.0369(11) Uani 1 1 d . . .
H57A H 0.5148 0.0680 0.4104 0.044 Uiso 1 1 calc R . .
H57B H 0.4271 0.1322 0.4556 0.044 Uiso 1 1 calc R . .
N7 N 0.5078(3) 0.1841(3) 0.3734(3) 0.0379(10) Uani 1 1 d . . .
N8 N 0.5917(3) 0.1784(3) 0.3282(3) 0.0374(10) Uani 1 1 d . . .
C58 C 0.5837(5) 0.2505(4) 0.2860(4) 0.0510(15) Uani 1 1 d . . .
H58 H 0.6321 0.2641 0.2486 0.061 Uiso 1 1 calc R . .
C59 C 0.4950(6) 0.3029(4) 0.3043(4) 0.072(2) Uani 1 1 d . . .
H59 H 0.4713 0.3573 0.2825 0.086 Uiso 1 1 calc R . .
C60 C 0.4495(5) 0.2586(4) 0.3606(4) 0.063(2) Uani 1 1 d . . .
H60 H 0.3873 0.2774 0.3863 0.076 Uiso 1 1 calc R . .
C61 C 0.4806(5) -0.0640(4) 0.8549(3) 0.0561(18) Uani 1 1 d D . .
C62 C 0.5479(11) -0.1350(9) 0.8102(9) 0.083(3) Uani 0.550(10) 1 d PD . .
H62A H 0.6068 -0.1237 0.7898 0.125 Uiso 0.550(10) 1 calc PR . .
H62B H 0.5226 -0.1414 0.7666 0.125 Uiso 0.550(10) 1 calc PR . .
H62C H 0.5574 -0.1853 0.8455 0.125 Uiso 0.550(10) 1 calc PR . .
C63 C 0.3890(9) -0.0941(9) 0.8896(9) 0.083(3) Uani 0.550(10) 1 d PD . .
H63A H 0.4008 -0.1365 0.9330 0.125 Uiso 0.550(10) 1 calc PR . .
H63B H 0.3742 -0.1159 0.8482 0.125 Uiso 0.550(10) 1 calc PR . .
H63C H 0.3371 -0.0477 0.9085 0.125 Uiso 0.550(10) 1 calc PR . .
C64 C 0.5050(13) -0.0443(8) 0.9237(8) 0.083(3) Uani 0.550(10) 1 d PD . .
H64A H 0.5121 -0.0915 0.9630 0.125 Uiso 0.550(10) 1 calc PR . .
H64B H 0.4562 0.0023 0.9459 0.125 Uiso 0.550(10) 1 calc PR . .
H64C H 0.5629 -0.0306 0.9078 0.125 Uiso 0.550(10) 1 calc PR . .
Sb1 Sb 0.79111(4) 0.35957(3) 0.10093(3) 0.05770(14) Uani 1 1 d . . .
F1 F 0.6758(5) 0.3877(5) 0.1662(4) 0.129(3) Uani 1 1 d . . .
F2 F 0.8425(4) 0.3712(4) 0.1816(3) 0.0939(17) Uani 1 1 d . . .
F3 F 0.8056(6) 0.2505(4) 0.1355(5) 0.132(3) Uani 1 1 d . . .
F4 F 0.9029(5) 0.3333(4) 0.0364(4) 0.133(3) Uani 1 1 d . . .
F5 F 0.7381(6) 0.3518(5) 0.0190(5) 0.142(3) Uani 1 1 d . . .
F6 F 0.7705(4) 0.4694(3) 0.0677(3) 0.0781(13) Uani 1 1 d . . .
Sb2 Sb 0.23918(3) 0.04153(3) 0.38412(2) 0.04407(12) Uani 1 1 d . . .
F7 F 0.1471(3) 0.1388(3) 0.4094(3) 0.0743(13) Uani 1 1 d . . .
F8 F 0.2380(3) 0.0106(3) 0.4901(2) 0.0743(13) Uani 1 1 d . . .
F9 F 0.1490(3) -0.0060(3) 0.3874(4) 0.0871(17) Uani 1 1 d . . .
F10 F 0.3279(3) -0.0568(3) 0.3602(3) 0.0799(14) Uani 1 1 d . . .
F11 F 0.2403(5) 0.0745(4) 0.2790(3) 0.112(2) Uani 1 1 d . . .
F12 F 0.3290(4) 0.0899(5) 0.3821(4) 0.110(2) Uani 1 1 d . . .
C65 C 0.7101(6) 0.4155(6) 0.7297(6) 0.078(2) Uani 1 1 d . . .
H65 H 0.7289 0.3565 0.7212 0.093 Uiso 1 1 calc R . .
Cl1 Cl 0.59909(19) 0.4556(2) 0.7102(2) 0.1086(10) Uani 1 1 d . . .
Cl2 Cl 0.7115(2) 0.4168(3) 0.8291(2) 0.1358(14) Uani 1 1 d . . .
Cl3 Cl 0.7897(4) 0.4537(5) 0.6655(3) 0.216(3) Uani 1 1 d . . .
C66 C 0.7842(10) 0.2042(8) 0.5957(8) 0.118(4) Uani 1 1 d . . .
H66 H 0.7720 0.1546 0.5849 0.142 Uiso 1 1 calc R . .
Cl4 Cl 0.8886(4) 0.2006(4) 0.5587(4) 0.217(3) Uani 1 1 d . . .
Cl5 Cl 0.7738(3) 0.2045(3) 0.7006(3) 0.1661(18) Uani 1 1 d . . .
Cl6 Cl 0.6981(3) 0.2917(3) 0.5700(3) 0.183(3) Uani 1 1 d . . .
C63A C 0.4067(11) -0.0436(11) 0.9261(9) 0.083(3) Uani 0.450(10) 1 d PD A 2
H63D H 0.4333 -0.0362 0.9684 0.125 Uiso 0.450(10) 1 calc PR A 2
H63E H 0.3791 -0.0881 0.9427 0.125 Uiso 0.450(10) 1 calc PR A 2
H63F H 0.3593 0.0069 0.9136 0.125 Uiso 0.450(10) 1 calc PR A 2
C64A C 0.5747(11) -0.0614(11) 0.8811(11) 0.083(3) Uani 0.450(10) 1 d PD A 2
H64D H 0.5599 -0.0139 0.9100 0.125 Uiso 0.450(10) 1 calc PR A 2
H64E H 0.6215 -0.0576 0.8342 0.125 Uiso 0.450(10) 1 calc PR A 2
H64F H 0.5981 -0.1112 0.9144 0.125 Uiso 0.450(10) 1 calc PR A 2
C62A C 0.5066(15) -0.1429(9) 0.8222(11) 0.083(3) Uani 0.450(10) 1 d PD A 2
H62D H 0.5475 -0.1847 0.8526 0.125 Uiso 0.450(10) 1 calc PR A 2
H62E H 0.5384 -0.1380 0.7676 0.125 Uiso 0.450(10) 1 calc PR A 2
H62F H 0.4513 -0.1584 0.8245 0.125 Uiso 0.450(10) 1 calc PR A 2
C30A C 0.2194(7) 0.0942(9) 1.0652(9) 0.071(2) Uani 0.67(2) 1 d PD A 2
H30D H 0.2301 0.0422 1.0981 0.106 Uiso 0.67(2) 1 calc PR A 2
H30E H 0.2257 0.1359 1.0929 0.106 Uiso 0.67(2) 1 calc PR A 2
H30F H 0.2645 0.0879 1.0162 0.106 Uiso 0.67(2) 1 calc PR A 2
C31A C 0.1012(11) 0.0426(7) 1.0340(8) 0.071(2) Uani 0.67(2) 1 d PD A 2
H31D H 0.1425 0.0201 0.9868 0.106 Uiso 0.67(2) 1 calc PR A 2
H31E H 0.0373 0.0562 1.0277 0.106 Uiso 0.67(2) 1 calc PR A 2
H31F H 0.1114 0.0023 1.0792 0.106 Uiso 0.67(2) 1 calc PR A 2
C32A C 0.0525(10) 0.1568(8) 1.1200(6) 0.071(2) Uani 0.67(2) 1 d PD A 2
H32D H 0.0582 0.1157 1.1651 0.106 Uiso 0.67(2) 1 calc PR A 2
H32E H -0.0103 0.1733 1.1103 0.106 Uiso 0.67(2) 1 calc PR A 2
H32F H 0.0663 0.2044 1.1308 0.106 Uiso 0.67(2) 1 calc PR 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 N2 2.252(5) . ?
Ag1 N4 2.288(5) 2_567 ?
Ag1 S3 2.5346(13) . ?
Ag1 S2 2.8878(13) . ?
Ag2 N6 2.210(5) . ?
Ag2 N8 2.312(4) 2_656 ?
Ag2 S7 2.5379(13) . ?
Ag2 S6 2.9119(14) . ?
S1 C53 1.773(6) . ?
S1 C1 1.780(5) . ?
C1 C6 1.389(8) . ?
C1 C2 1.408(7) . ?
C2 C3 1.405(6) . ?
C2 S2 1.780(5) . ?
C3 C4 1.382(7) . ?
C3 S3 1.795(5) . ?
C4 C5 1.391(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(7) . ?
C5 C13 1.545(8) . ?
C6 H6 0.9500 . ?
S2 C7 1.845(6) . ?
C7 C8 1.495(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.461(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N1 C12 1.346(8) . ?
N1 N2 1.347(7) . ?
N2 C10 1.337(8) . ?
C10 C11 1.359(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C15 1.532(10) . ?
C13 C16 1.537(9) . ?
C13 C14 1.554(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S3 C17 1.793(6) . ?
C17 C22 1.389(7) . ?
C17 C18 1.406(7) . ?
C18 C19 1.391(8) . ?
C18 S4 1.779(5) . ?
C19 C20 1.403(8) . ?
C19 S5 1.789(6) . ?
C20 C21 1.373(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(9) . ?
C21 C29 1.544(8) . ?
C22 H22 0.9500 . ?
S4 C23 1.828(6) . ?
C23 C24 1.518(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N3 1.455(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N3 C28 1.336(8) . ?
N3 N4 1.348(6) . ?
N4 C26 1.344(7) . ?
N4 Ag1 2.288(5) 2_567 ?
C26 C27 1.366(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C31 1.527(15) . ?
C29 C30 1.533(15) . ?
C29 C32A 1.544(11) . ?
C29 C32 1.548(15) . ?
C29 C31A 1.550(11) . ?
C29 C30A 1.561(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
S5 C33 1.780(5) . ?
C33 C38 1.391(7) . ?
C33 C34 1.417(6) . ?
C34 C35 1.402(7) . ?
C34 S6 1.769(5) . ?
C35 C36 1.393(7) . ?
C35 S7 1.785(5) . ?
C36 C37 1.390(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(7) . ?
C37 C45 1.522(7) . ?
C38 H38 0.9500 . ?
S6 C39 1.843(6) . ?
C39 C40 1.503(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.527(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N5 1.467(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N5 N6 1.330(7) . ?
N5 C42 1.353(9) . ?
N6 C44 1.335(9) . ?
C42 C43 1.362(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.355(11) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.517(9) . ?
C45 C47 1.531(8) . ?
C45 C48 1.552(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
S7 C49 1.798(5) . ?
C49 C54 1.391(8) . ?
C49 C50 1.393(7) . ?
C50 C51 1.392(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(9) . ?
C51 C61 1.544(7) . ?
C52 C53 1.401(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.405(7) . ?
C54 S8 1.776(5) . ?
S8 C55 1.815(5) . ?
C55 C56 1.517(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.514(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 N7 1.440(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
N7 C60 1.342(7) . ?
N7 N8 1.354(6) . ?
N8 C58 1.337(8) . ?
N8 Ag2 2.312(4) 2_656 ?
C58 C59 1.392(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.368(12) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62A 1.475(13) . ?
C61 C64 1.476(12) . ?
C61 C63A 1.502(13) . ?
C61 C62 1.534(13) . ?
C61 C63 1.642(13) . ?
C61 C64A 1.662(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
Sb1 F4 1.818(6) . ?
Sb1 F6 1.852(5) . ?
Sb1 F3 1.855(6) . ?
Sb1 F2 1.858(5) . ?
Sb1 F1 1.866(6) . ?
Sb1 F5 1.871(6) . ?
Sb2 F9 1.843(4) . ?
Sb2 F11 1.848(5) . ?
Sb2 F12 1.854(5) . ?
Sb2 F8 1.859(4) . ?
Sb2 F10 1.862(4) . ?
Sb2 F7 1.876(4) . ?
C65 Cl3 1.710(10) . ?
C65 Cl1 1.745(9) . ?
C65 Cl2 1.765(11) . ?
C65 H65 1.0000 . ?
C66 Cl4 1.601(14) . ?
C66 Cl6 1.754(15) . ?
C66 Cl5 1.822(15) . ?
C66 H66 1.0000 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 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





















































































































































































































































































































































N2 Ag1 N4 101.21(18) . 2_567 ?
N6 Ag2 N8 103.26(18) . 2_656 ?
N2 Ag1 S3 139.06(14) . . ?
N4 Ag1 S3 116.12(13) 2_567 . ?
N2 Ag1 S2 94.26(13) . . ?
N4 Ag1 S2 131.20(13) 2_567 . ?
N6 Ag2 S7 140.88(15) . . ?
N8 Ag2 S7 111.30(12) 2_656 . ?
N6 Ag2 S6 95.27(16) . . ?
N8 Ag2 S6 135.01(12) 2_656 . ?
S3 Ag1 S2 74.11(4) . . ?
S7 Ag2 S6 73.07(4) . . ?
C53 S1 C1 101.7(2) . . ?
C6 C1 C2 119.8(4) . . ?
C6 C1 S1 117.1(4) . . ?
C2 C1 S1 123.1(4) . . ?
C3 C2 C1 117.1(4) . . ?
C3 C2 S2 120.5(4) . . ?
C1 C2 S2 122.3(4) . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 S3 116.1(4) . . ?
C2 C3 S3 122.5(4) . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 116.6(5) . . ?
C4 C5 C13 122.7(5) . . ?
C6 C5 C13 120.7(5) . . ?
C1 C6 C5 122.7(5) . . ?
C1 C6 H6 118.6 . . ?
C5 C6 H6 118.7 . . ?
C2 S2 C7 104.1(3) . . ?
C2 S2 Ag1 97.72(16) . . ?
C7 S2 Ag1 99.08(18) . . ?
C8 C7 S2 118.3(4) . . ?
C8 C7 H7A 107.7 . . ?
S2 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
S2 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C7 C8 C9 116.2(5) . . ?
C7 C8 H8A 108.2 . . ?
C9 C8 H8A 108.2 . . ?
C7 C8 H8B 108.2 . . ?
C9 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
N1 C9 C8 111.2(5) . . ?
N1 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C12 N1 N2 111.1(5) . . ?
C12 N1 C9 127.0(6) . . ?
N2 N1 C9 121.3(5) . . ?
C10 N2 N1 104.5(5) . . ?
C10 N2 Ag1 131.0(5) . . ?
N1 N2 Ag1 124.2(3) . . ?
N2 C10 C11 112.2(7) . . ?
N2 C10 H10 123.9 . . ?
C11 C10 H10 123.9 . . ?
C10 C11 C12 104.9(6) . . ?
C10 C11 H11 127.5 . . ?
C12 C11 H11 127.5 . . ?
N1 C12 C11 107.3(7) . . ?
N1 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C15 C13 C16 109.5(6) . . ?
C15 C13 C5 108.3(5) . . ?
C16 C13 C5 111.6(5) . . ?
C15 C13 C14 108.7(7) . . ?
C16 C13 C14 108.8(6) . . ?
C5 C13 C14 109.8(5) . . ?
C17 S3 C3 103.6(2) . . ?
C17 S3 Ag1 105.72(17) . . ?
C3 S3 Ag1 102.98(16) . . ?
C22 C17 C18 120.6(5) . . ?
C22 C17 S3 118.1(4) . . ?
C18 C17 S3 121.0(4) . . ?
C19 C18 C17 117.6(5) . . ?
C19 C18 S4 122.1(4) . . ?
C17 C18 S4 120.3(4) . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 S5 123.4(4) . . ?
C20 C19 S5 116.0(5) . . ?
C21 C20 C19 122.0(6) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 117.5(5) . . ?
C20 C21 C29 123.3(6) . . ?
C22 C21 C29 119.2(6) . . ?
C17 C22 C21 121.6(6) . . ?
C17 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C18 S4 C23 99.2(3) . . ?
C24 C23 S4 114.7(5) . . ?
C24 C23 H23A 108.6 . . ?
S4 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
S4 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 114.7(6) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N3 C25 C24 112.8(5) . . ?
N3 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
N3 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C28 N3 N4 111.0(5) . . ?
C28 N3 C25 127.7(5) . . ?
N4 N3 C25 121.3(5) . . ?
C26 N4 N3 104.8(5) . . ?
C26 N4 Ag1 130.8(4) . 2_567 ?
N3 N4 Ag1 124.2(3) . 2_567 ?
N4 C26 C27 111.4(5) . . ?
N4 C26 H26 124.3 . . ?
C27 C26 H26 124.3 . . ?
C26 C27 C28 105.0(5) . . ?
C26 C27 H27 127.5 . . ?
C28 C27 H27 127.5 . . ?
N3 C28 C27 107.8(6) . . ?
N3 C28 H28 126.1 . . ?
C27 C28 H28 126.1 . . ?
C31 C29 C30 112.3(12) . . ?
C31 C29 C21 110.6(11) . . ?
C30 C29 C21 103.8(10) . . ?
C31 C29 C32A 88.6(10) . . ?
C30 C29 C32A 131.6(12) . . ?
C21 C29 C32A 108.8(6) . . ?
C31 C29 C32 111.5(11) . . ?
C30 C29 C32 111.4(12) . . ?
C21 C29 C32 106.8(11) . . ?
C30 C29 C31A 91.6(11) . . ?
C21 C29 C31A 110.8(7) . . ?
C32A C29 C31A 108.6(7) . . ?
C32 C29 C31A 129.1(11) . . ?
C31 C29 C30A 123.9(13) . . ?
C21 C29 C30A 113.4(6) . . ?
C32A C29 C30A 107.9(8) . . ?
C31A C29 C30A 107.3(8) . . ?
C33 S5 C19 101.0(2) . . ?
C38 C33 C34 120.0(5) . . ?
C38 C33 S5 116.7(4) . . ?
C34 C33 S5 123.3(4) . . ?
C35 C34 C33 116.6(4) . . ?
C35 C34 S6 119.7(3) . . ?
C33 C34 S6 123.7(4) . . ?
C36 C35 C34 121.5(4) . . ?
C36 C35 S7 115.4(4) . . ?
C34 C35 S7 123.1(4) . . ?
C37 C36 C35 121.8(5) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 116.6(5) . . ?
C36 C37 C45 122.9(5) . . ?
C38 C37 C45 120.4(4) . . ?
C37 C38 C33 123.0(4) . . ?
C37 C38 H38 118.5 . . ?
C33 C38 H38 118.5 . . ?
C34 S6 C39 104.6(3) . . ?
C34 S6 Ag2 98.83(16) . . ?
C39 S6 Ag2 98.7(2) . . ?
C40 C39 S6 118.4(4) . . ?
C40 C39 H39A 107.7 . . ?
S6 C39 H39A 107.7 . . ?
C40 C39 H39B 107.7 . . ?
S6 C39 H39B 107.7 . . ?
H39A C39 H39B 107.1 . . ?
C39 C40 C41 117.4(5) . . ?
C39 C40 H40A 107.9 . . ?
C41 C40 H40A 107.9 . . ?
C39 C40 H40B 107.9 . . ?
C41 C40 H40B 107.9 . . ?
H40A C40 H40B 107.2 . . ?
N5 C41 C40 111.5(5) . . ?
N5 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
N5 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
N6 N5 C42 110.7(5) . . ?
N6 N5 C41 121.6(5) . . ?
C42 N5 C41 127.7(6) . . ?
N5 N6 C44 106.1(6) . . ?
N5 N6 Ag2 123.6(4) . . ?
C44 N6 Ag2 130.2(5) . . ?
N5 C42 C43 106.4(7) . . ?
N5 C42 H42 126.8 . . ?
C43 C42 H42 126.8 . . ?
C44 C43 C42 106.5(7) . . ?
C44 C43 H43 126.8 . . ?
C42 C43 H43 126.8 . . ?
N6 C44 C43 110.3(6) . . ?
N6 C44 H44 124.8 . . ?
C43 C44 H44 124.8 . . ?
C46 C45 C37 112.0(4) . . ?
C46 C45 C47 109.0(5) . . ?
C37 C45 C47 109.5(5) . . ?
C46 C45 C48 108.1(5) . . ?
C37 C45 C48 108.6(5) . . ?
C47 C45 C48 109.7(5) . . ?
C35 S7 C49 104.1(2) . . ?
C35 S7 Ag2 104.37(18) . . ?
C49 S7 Ag2 104.40(17) . . ?
C54 C49 C50 121.3(5) . . ?
C54 C49 S7 120.7(3) . . ?
C50 C49 S7 117.6(4) . . ?
C51 C50 C49 121.5(5) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C52 C51 C50 117.1(5) . . ?
C52 C51 C61 122.5(5) . . ?
C50 C51 C61 120.4(6) . . ?
C51 C52 C53 122.3(5) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 H52 118.8 . . ?
C52 C53 C54 120.0(5) . . ?
C52 C53 S1 116.1(4) . . ?
C54 C53 S1 123.7(4) . . ?
C49 C54 C53 117.5(4) . . ?
C49 C54 S8 121.7(4) . . ?
C53 C54 S8 120.8(4) . . ?
C54 S8 C55 99.4(2) . . ?
C56 C55 S8 113.9(4) . . ?
C56 C55 H55A 108.8 . . ?
S8 C55 H55A 108.8 . . ?
C56 C55 H55B 108.8 . . ?
S8 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
C57 C56 C55 113.3(4) . . ?
C57 C56 H56A 108.9 . . ?
C55 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N7 C57 C56 112.0(5) . . ?
N7 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
N7 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C60 N7 N8 110.4(5) . . ?
C60 N7 C57 127.9(5) . . ?
N8 N7 C57 121.0(4) . . ?
C58 N8 N7 105.7(5) . . ?
C58 N8 Ag2 129.6(4) . 2_656 ?
N7 N8 Ag2 124.5(3) . 2_656 ?
N8 C58 C59 110.9(6) . . ?
N8 C58 H58 124.6 . . ?
C59 C58 H58 124.6 . . ?
C60 C59 C58 104.6(6) . . ?
C60 C59 H59 127.7 . . ?
C58 C59 H59 127.7 . . ?
N7 C60 C59 108.5(6) . . ?
N7 C60 H60 125.8 . . ?
C59 C60 H60 125.8 . . ?
C62A C61 C64 129.5(10) . . ?
C62A C61 C63A 121.7(11) . . ?
C64 C61 C62 118.5(9) . . ?
C63A C61 C62 143.4(10) . . ?
C62A C61 C51 112.6(9) . . ?
C64 C61 C51 114.0(7) . . ?
C63A C61 C51 105.2(7) . . ?
C62 C61 C51 106.7(7) . . ?
C64 C61 C63 105.1(9) . . ?
C62 C61 C63 103.7(9) . . ?
C51 C61 C63 108.0(6) . . ?
C62A C61 C64A 105.2(10) . . ?
C63A C61 C64A 104.4(9) . . ?
C51 C61 C64A 106.6(8) . . ?
C63 C61 C64A 140.8(8) . . ?
F4 Sb1 F6 91.7(3) . . ?
F4 Sb1 F3 90.8(4) . . ?
F6 Sb1 F3 177.2(3) . . ?
F4 Sb1 F2 91.4(4) . . ?
F6 Sb1 F2 90.3(2) . . ?
F3 Sb1 F2 90.8(3) . . ?
F4 Sb1 F1 179.2(3) . . ?
F6 Sb1 F1 87.6(3) . . ?
F3 Sb1 F1 89.8(4) . . ?
F2 Sb1 F1 89.0(3) . . ?
F4 Sb1 F5 89.0(4) . . ?
F6 Sb1 F5 87.7(3) . . ?
F3 Sb1 F5 91.1(4) . . ?
F2 Sb1 F5 178.0(3) . . ?
F1 Sb1 F5 90.7(4) . . ?
F9 Sb2 F11 90.2(3) . . ?
F9 Sb2 F12 179.2(3) . . ?
F11 Sb2 F12 90.4(3) . . ?
F9 Sb2 F8 90.6(3) . . ?
F11 Sb2 F8 178.8(3) . . ?
F12 Sb2 F8 88.8(3) . . ?
F9 Sb2 F10 89.4(2) . . ?
F11 Sb2 F10 90.8(3) . . ?
F12 Sb2 F10 91.2(3) . . ?
F8 Sb2 F10 90.1(2) . . ?
F9 Sb2 F7 88.9(2) . . ?
F11 Sb2 F7 89.8(3) . . ?
F12 Sb2 F7 90.5(3) . . ?
F8 Sb2 F7 89.3(2) . . ?
F10 Sb2 F7 178.2(2) . . ?
Cl3 C65 Cl1 114.1(6) . . ?
Cl3 C65 Cl2 114.4(5) . . ?
Cl1 C65 Cl2 111.8(5) . . ?
Cl3 C65 H65 105.1 . . ?
Cl1 C65 H65 105.1 . . ?
Cl2 C65 H65 105.1 . . ?
Cl4 C66 Cl6 117.6(8) . . ?
Cl4 C66 Cl5 105.1(9) . . ?
Cl6 C66 Cl5 104.4(8) . . ?
Cl4 C66 H66 109.8 . . ?
Cl6 C66 H66 109.8 . . ?
Cl5 C66 H66 109.8 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?



_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        29.13

_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         1.941

_refine_diff_density_min         -1.804

_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_e3558a_a
_database_code_depnum_ccdc_archive 'CCDC 1438363'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 Ag N4 S4, F6 Sb, 3(H2 O)'
_chemical_formula_sum            'C30 H42 Ag F6 N4 O3 S4 Sb'
_chemical_formula_weight         978.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   24.958(3)
_cell_length_b                   24.958(3)
_cell_length_c                   13.8496(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8627(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.332
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22682
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.632
_diffrn_reflns_theta_max         30.003
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             6216
_reflns_number_gt                4234
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.972

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1425 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.074(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6216
_refine_ls_number_parameters     190
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.1092
_refine_ls_wR_factor_ref         0.3320
_refine_ls_wR_factor_gt          0.3064
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.017

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 0.48877(9) 0.2500 0.6250 0.0643(6) Uani 1 2 d S T P . .
S1 S 0.34270(12) 0.46965(12) 0.4927(3) 0.0360(7) Uani 1 1 d . . . . .
C1 C 0.3937(3) 0.4276(3) 0.4472(6) 0.035(3) Uani 1 1 d G . . . .
C2 C 0.4376(3) 0.4082(3) 0.4980(5) 0.032(2) Uani 1 1 d G . . . .
C3 C 0.4728(3) 0.3725(3) 0.4540(6) 0.031(2) Uani 1 1 d G . . . .
C4 C 0.4641(4) 0.3563(4) 0.3593(6) 0.052(4) Uani 1 1 d G . . . .
H4 H 0.4881 0.3320 0.3293 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4201(4) 0.3758(5) 0.3085(6) 0.094(10) Uani 1 1 d DG . . . .
C6 C 0.3849(4) 0.4114(4) 0.3525(7) 0.059(4) Uani 1 1 d G . . . .
H6 H 0.3549 0.4247 0.3177 0.070 Uiso 1 1 calc R U . . .
S2 S 0.45034(13) 0.42611(16) 0.6230(3) 0.0468(8) Uani 1 1 d . . . . .
C7 C 0.3928(7) 0.3984(9) 0.6854(14) 0.060(5) Uani 1 1 d . . . . .
H7A H 0.3875 0.4180 0.7468 0.072 Uiso 1 1 calc R U . . .
H7B H 0.3605 0.4036 0.6452 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3992(9) 0.3411(8) 0.7063(12) 0.063(5) Uani 1 1 d . . . . .
H8A H 0.3645 0.3271 0.7297 0.075 Uiso 1 1 calc R U . . .
H8B H 0.4076 0.3224 0.6450 0.075 Uiso 1 1 calc R U . . .
N1 N 0.4400(7) 0.3273(7) 0.7761(12) 0.065(4) Uani 1 1 d . . . . .
N2 N 0.4777(5) 0.2901(4) 0.7620(9) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.5054(8) 0.2857(7) 0.8405(11) 0.050(4) Uani 1 1 d . . . . .
H9 H 0.5357 0.2632 0.8492 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4837(13) 0.3194(10) 0.9100(17) 0.093(9) Uani 1 1 d . . . . .
H10 H 0.4954 0.3244 0.9747 0.111 Uiso 1 1 calc R U . . .
C11 C 0.4416(11) 0.3439(11) 0.8645(15) 0.088(8) Uani 1 1 d . . . . .
H11 H 0.4176 0.3688 0.8930 0.105 Uiso 1 1 calc R U . . .
C12 C 0.4130(7) 0.3635(8) 0.1982(15) 0.094(10) Uani 1 1 d D . . . .
C13 C 0.4290(8) 0.4116(7) 0.1390(14) 0.094(10) Uani 1 1 d D . . . .
H13A H 0.4558 0.4009 0.0911 0.128 Uiso 1 1 calc R U . . .
H13B H 0.4442 0.4391 0.1815 0.128 Uiso 1 1 calc R U . . .
H13C H 0.3974 0.4260 0.1060 0.128 Uiso 1 1 calc R U . . .
C14 C 0.3530(6) 0.3481(9) 0.1799(15) 0.094(10) Uani 1 1 d D . . . .
H14A H 0.3513 0.3183 0.1340 0.128 Uiso 1 1 calc R U . . .
H14B H 0.3339 0.3791 0.1534 0.128 Uiso 1 1 calc R U . . .
H14C H 0.3364 0.3374 0.2410 0.128 Uiso 1 1 calc R U . . .
C15 C 0.4469(8) 0.3154(8) 0.1657(14) 0.094(10) Uani 1 1 d D . . . .
H15A H 0.4418 0.2856 0.2109 0.128 Uiso 1 1 calc R U . . .
H15B H 0.4848 0.3256 0.1645 0.128 Uiso 1 1 calc R U . . .
H15C H 0.4357 0.3042 0.1009 0.128 Uiso 1 1 calc R U . . .
Sb1 Sb 0.61587(7) 0.2500 0.1250 0.0561(5) Uani 1 2 d DS T P . .
F1 F 0.6112(12) 0.1759(7) 0.1468(17) 0.166(10) Uani 1 1 d D . . . .
F2 F 0.565(2) 0.2384(8) 0.025(3) 0.166(10) Uani 1 1 d D . . . .
F3 F 0.666(2) 0.2290(13) 0.025(3) 0.166(10) Uani 1 1 d D . . . .
O1 O 0.2500 0.1328(8) 0.8750 0.16(2) Uani 1 2 d S T P . .
O2 O 0.318(2) 0.2049(12) 0.735(3) 0.16(2) Uani 1 1 d . . . . .


_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 N2 2.163(12) . ?
Ag1 N2 2.163(12) 14_455 ?
S1 C1 1.766(6) . ?
S1 C3 1.779(17) 3_566 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 S2 1.816(7) . ?
C3 C4 1.3900 . ?
C3 S1 1.778(6) 4_656 ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C12 1.57(2) . ?
C6 H6 0.9500 . ?
S2 C7 1.813(18) . ?
C7 C8 1.47(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.44(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C11 1.29(2) . ?
N1 N2 1.338(18) . ?
N2 C9 1.29(2) . ?
C9 C10 1.39(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.37(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.51(2) . ?
C12 C15 1.537(19) . ?
C12 C14 1.57(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Sb1 F1 1.878(16) 14_454 ?
Sb1 F1 1.878(16) . ?
Sb1 F2 1.90(2) . ?
Sb1 F2 1.90(2) 14_454 ?
Sb1 F3 1.94(2) 14_454 ?
Sb1 F3 1.94(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
N2 Ag1 N2 165.3(6) . 14_455 ?
C1 S1 C3 109.1(8) . 3_566 ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 126.5(5) . . ?
C6 C1 S1 113.4(5) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 S2 122.3(5) . . ?
C3 C2 S2 117.7(5) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 S1 113.4(5) . 4_656 ?
C2 C3 S1 126.6(5) . 4_656 ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C12 120.9(8) . . ?
C6 C5 C12 118.7(8) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C7 S2 C2 102.8(7) . . ?
C8 C7 S2 112.3(13) . . ?
C8 C7 H7A 109.1 . . ?
S2 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
S2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 116.1(19) . . ?
N1 C8 H8A 108.3 . . ?
C7 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C11 N1 N2 109.7(18) . . ?
C11 N1 C8 125.5(17) . . ?
N2 N1 C8 124.3(15) . . ?
C9 N2 N1 108.2(14) . . ?
C9 N2 Ag1 129.1(11) . . ?
N1 N2 Ag1 122.6(11) . . ?
N2 C9 C10 108.9(18) . . ?
N2 C9 H9 125.6 . . ?
C10 C9 H9 125.5 . . ?
C11 C10 C9 104.5(19) . . ?
C11 C10 H10 127.8 . . ?
C9 C10 H10 127.8 . . ?
N1 C11 C10 109(2) . . ?
N1 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
C13 C12 C15 108.5(15) . . ?
C13 C12 C14 111.1(15) . . ?
C15 C12 C14 106.7(16) . . ?
C13 C12 C5 110.2(16) . . ?
C15 C12 C5 112.1(14) . . ?
C14 C12 C5 108.2(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.4 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 Sb1 F1 172.9(18) 14_454 . ?
F1 Sb1 F2 89.5(11) 14_454 . ?
F1 Sb1 F2 85.8(9) . . ?
F1 Sb1 F2 85.8(9) 14_454 14_454 ?
F1 Sb1 F2 89.5(11) . 14_454 ?
F2 Sb1 F2 97(4) . 14_454 ?
F1 Sb1 F3 83.6(11) 14_454 14_454 ?
F1 Sb1 F3 101.1(14) . 14_454 ?
F2 Sb1 F3 173.1(12) . 14_454 ?
F2 Sb1 F3 82.6(11) 14_454 14_454 ?
F1 Sb1 F3 101.1(14) 14_454 . ?
F1 Sb1 F3 83.6(11) . . ?
F2 Sb1 F3 82.6(11) . . ?
F2 Sb1 F3 173.1(12) 14_454 . ?
F3 Sb1 F3 99(4) 14_454 . ?

_refine_diff_density_max         1.985
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.236

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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_e3554a_a
_database_code_depnum_ccdc_archive 'CCDC 1438364'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 Ag N4 S4, F6 P, 3(H2 O)'
_chemical_formula_sum            'C30 H42 Ag F6 N4 O3 P S4'
_chemical_formula_weight         887.75

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'
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   24.2538(9)
_cell_length_b                   24.2538(9)
_cell_length_c                   13.6809(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8047.7(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    100000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             3632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104738
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.679
_diffrn_reflns_theta_max         28.836
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5185
_reflns_number_gt                4836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1405P)²+19.4420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5185
_refine_ls_number_parameters     227
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.2500 0.07766(3) 0.3750 0.0371(2) Uani 1 2 d S T P . .
S1 S 0.16197(5) 0.02224(5) 0.49709(10) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.1140(2) 0.0681(2) 0.5508(4) 0.0255(9) Uani 1 1 d . . . . .
C2 C 0.0678(2) 0.0891(2) 0.5022(4) 0.0241(9) Uani 1 1 d . . . . .
C3 C 0.0351(2) 0.1271(2) 0.5530(4) 0.0248(9) Uani 1 1 d . . . . .
C4 C 0.0510(2) 0.1464(2) 0.6451(4) 0.0284(10) Uani 1 1 d . . . . .
H4 H 0.0281 0.1722 0.6781 0.034 Uiso 1 1 calc R U . . .
C5 C 0.0991(2) 0.1292(2) 0.6893(4) 0.0310(11) Uani 1 1 d . . . . .
C6 C 0.1297(2) 0.0881(2) 0.6433(4) 0.0285(10) Uani 1 1 d . . . . .
H6 H 0.1615 0.0735 0.6745 0.034 Uiso 1 1 calc R U . . .
S2 S 0.05290(6) 0.06894(6) 0.38121(11) 0.0351(3) Uani 1 1 d . . . . .
C7 C 0.0682(3) 0.1339(3) 0.3211(5) 0.0457(16) Uani 1 1 d . . . . .
H7A H 0.0507 0.1340 0.2557 0.055 Uiso 1 1 calc R U . . .
H7B H 0.0517 0.1643 0.3595 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1295(3) 0.1450(3) 0.3092(5) 0.0446(15) Uani 1 1 d . . . . .
H8A H 0.1351 0.1845 0.2939 0.053 Uiso 1 1 calc R U . . .
H8B H 0.1484 0.1370 0.3717 0.053 Uiso 1 1 calc R U . . .
N1 N 0.1543(2) 0.1113(3) 0.2312(4) 0.0400(12) Uani 1 1 d . . . . .
N2 N 0.2018(2) 0.0829(2) 0.2431(4) 0.0350(10) Uani 1 1 d . . . . .
C9 C 0.2129(3) 0.0612(3) 0.1566(5) 0.0370(13) Uani 1 1 d . . . . .
H9 H 0.2440 0.0387 0.1430 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1730(3) 0.0758(4) 0.0882(5) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.1711 0.0655 0.0212 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1372(4) 0.1083(4) 0.1393(6) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.1054 0.1259 0.1133 0.075 Uiso 1 1 calc R U . . .
C12 C 0.1157(3) 0.1529(3) 0.7889(5) 0.0434(15) Uani 1 1 d D . . . .
C13 C 0.1064(4) 0.2151(3) 0.7897(8) 0.066(3) Uani 1 1 d D . . . .
H13A H 0.1288 0.2322 0.7384 0.099 Uiso 1 1 calc R U . . .
H13B H 0.1171 0.2300 0.8535 0.099 Uiso 1 1 calc R U . . .
H13C H 0.0674 0.2229 0.7776 0.099 Uiso 1 1 calc R U . . .
C14 C 0.0783(5) 0.1265(6) 0.8682(7) 0.084(3) Uani 1 1 d D . . . .
H14A H 0.0396 0.1312 0.8498 0.126 Uiso 1 1 calc R U . . .
H14B H 0.0851 0.1445 0.9312 0.126 Uiso 1 1 calc R U . . .
H14C H 0.0868 0.0871 0.8735 0.126 Uiso 1 1 calc R U . . .
C15 C 0.1764(3) 0.1421(4) 0.8120(7) 0.062(2) Uani 1 1 d D . . . .
H15A H 0.1819 0.1026 0.8236 0.092 Uiso 1 1 calc R U . . .
H15B H 0.1869 0.1628 0.8706 0.092 Uiso 1 1 calc R U . . .
H15C H 0.1992 0.1540 0.7567 0.092 Uiso 1 1 calc R U . . .
P1 P 0.7500 0.47173(8) 0.3750 0.0331(4) Uani 1 2 d S T P . .
F1 F 0.7590(3) 0.5122(5) 0.4578(8) 0.173(6) Uani 1 1 d . . . . .
F2 F 0.68481(17) 0.4727(2) 0.3940(4) 0.0579(12) Uani 1 1 d . . . . .
F3 F 0.7583(4) 0.4268(6) 0.4542(11) 0.195(8) Uani 1 1 d . . . . .
O1 O 0.2495(3) 0.2182(3) 0.2208(12) 0.146(6) Uani 1 1 d . . . . .
O2 O 0.0000 0.0000 0.1775(10) 0.122(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.154(5) . ?
Ag1 N2 2.154(5) 5 ?
S1 C3 1.767(5) 3_556 ?
S1 C1 1.770(5) . ?
C1 C2 1.397(7) . ?
C1 C6 1.408(7) . ?
C2 C3 1.402(7) . ?
C2 S2 1.763(5) . ?
C3 C4 1.399(7) . ?
C3 S1 1.767(5) 4_556 ?
C4 C5 1.378(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(8) . ?
C5 C12 1.533(8) . ?
C6 H6 0.9500 . ?
S2 C7 1.817(8) . ?
C7 C8 1.518(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.472(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C11 1.326(10) . ?
N1 N2 1.352(7) . ?
N2 C9 1.323(9) . ?
C9 C10 1.392(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.524(10) . ?
C12 C15 1.528(10) . ?
C12 C14 1.551(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
P1 F1 1.515(6) 5_655 ?
P1 F1 1.515(6) . ?
P1 F3 1.550(8) . ?
P1 F3 1.550(8) 5_655 ?
P1 F2 1.602(4) 5_655 ?
P1 F2 1.602(4) . ?

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
N2 Ag1 N2 173.3(3) . 5 ?
C3 S1 C1 109.9(2) 3_556 . ?
C2 C1 C6 121.3(5) . . ?
C2 C1 S1 123.9(4) . . ?
C6 C1 S1 114.3(4) . . ?
C1 C2 C3 117.2(5) . . ?
C1 C2 S2 120.7(4) . . ?
C3 C2 S2 122.1(4) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 S1 114.0(4) . 4_556 ?
C2 C3 S1 124.7(4) . 4_556 ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C12 119.9(5) . . ?
C6 C5 C12 122.0(5) . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C2 S2 C7 98.2(3) . . ?
C8 C7 S2 113.7(5) . . ?
C8 C7 H7A 108.8 . . ?
S2 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
S2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C7 112.4(7) . . ?
N1 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C11 N1 N2 110.7(5) . . ?
C11 N1 C8 126.1(6) . . ?
N2 N1 C8 122.9(5) . . ?
C9 N2 N1 105.6(5) . . ?
C9 N2 Ag1 127.9(4) . . ?
N1 N2 Ag1 126.4(4) . . ?
N2 C9 C10 111.0(5) . . ?
N2 C9 H9 124.5 . . ?
C10 C9 H9 124.5 . . ?
C11 C10 C9 104.2(6) . . ?
C11 C10 H10 127.9 . . ?
C9 C10 H10 127.9 . . ?
N1 C11 C10 108.6(6) . . ?
N1 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
C13 C12 C15 108.1(7) . . ?
C13 C12 C5 109.8(6) . . ?
C15 C12 C5 111.9(6) . . ?
C13 C12 C14 108.5(8) . . ?
C15 C12 C14 110.3(8) . . ?
C5 C12 C14 108.2(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 P1 F1 99.1(12) 5_655 . ?
F1 P1 F3 175.7(10) 5_655 . ?
F1 P1 F3 85.1(8) . . ?
F1 P1 F3 85.1(8) 5_655 5_655 ?
F1 P1 F3 175.7(10) . 5_655 ?
F3 P1 F3 90.6(14) . 5_655 ?
F1 P1 F2 90.6(3) 5_655 5_655 ?
F1 P1 F2 88.3(3) . 5_655 ?
F3 P1 F2 89.7(5) . 5_655 ?
F3 P1 F2 91.4(5) 5_655 5_655 ?
F1 P1 F2 88.3(3) 5_655 . ?
F1 P1 F2 90.6(3) . . ?
F3 P1 F2 91.4(5) . . ?
F3 P1 F2 89.7(5) 5_655 . ?
F2 P1 F2 178.4(4) 5_655 . ?

_refine_diff_density_max         1.445
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.163

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3230a_a
_database_code_depnum_ccdc_archive 'CCDC 1438365'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H36 Ag N4 S4),2(B F4),H2 O'
_chemical_formula_sum            'C60 H74 Ag2 B2 F8 N8 O S8'
_chemical_formula_weight         1569.11

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.0983(5)
_cell_length_b                   16.0983(5)
_cell_length_c                   54.7728(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14194.7(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    116000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             6416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.853
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116099
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         30.038
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10377
_reflns_number_gt                6911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+127.1229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10377
_refine_ls_number_parameters     420
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2376
_refine_ls_wR_factor_gt          0.2152
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002

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 0.15379(3) 0.07901(3) 0.40594(2) 0.04346(17) Uani 1 1 d . . . . .
C1 C 0.3766(3) 0.4039(3) 0.38802(8) 0.0203(9) Uani 1 1 d . . . . .
C2 C 0.3477(3) 0.3340(3) 0.37524(8) 0.0193(9) Uani 1 1 d . . . . .
C3 C 0.3055(3) 0.2731(3) 0.38911(8) 0.0195(9) Uani 1 1 d . . . . .
C4 C 0.2914(3) 0.2839(3) 0.41400(8) 0.0225(9) Uani 1 1 d . . . . .
H4 H 0.2625 0.2431 0.4225 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3192(3) 0.3538(3) 0.42666(8) 0.0236(9) Uani 1 1 d . . . . .
C6 C 0.3619(3) 0.4142(3) 0.41311(9) 0.0234(9) Uani 1 1 d . . . . .
H6 H 0.3807 0.4620 0.4209 0.028 Uiso 1 1 calc R U . . .
S1 S 0.37064(8) 0.32217(8) 0.34363(2) 0.0240(3) Uani 1 1 d . . . . .
C7 C 0.2667(3) 0.3260(3) 0.33006(9) 0.0276(10) Uani 1 1 d . . . . .
H7A H 0.2679 0.2969 0.3145 0.033 Uiso 1 1 calc R U . . .
H7B H 0.2284 0.2968 0.3407 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2349(3) 0.4126(3) 0.32594(10) 0.0284(10) Uani 1 1 d . . . . .
H8A H 0.1760 0.4099 0.3224 0.034 Uiso 1 1 calc R U . . .
H8B H 0.2417 0.4442 0.3409 0.034 Uiso 1 1 calc R U . . .
N1 N 0.2769(3) 0.4563(3) 0.30607(8) 0.0275(9) Uani 1 1 d . . . . .
N2 N 0.3134(3) 0.5317(3) 0.30929(8) 0.0275(9) Uani 1 1 d . . . . .
C9 C 0.3395(4) 0.5549(4) 0.28714(10) 0.0364(13) Uani 1 1 d . . . . .
H9 H 0.3675 0.6042 0.2839 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3194(5) 0.4960(5) 0.26967(11) 0.0501(17) Uani 1 1 d . . . . .
H10 H 0.3304 0.4980 0.2530 0.060 Uiso 1 1 calc R U . . .
C11 C 0.2798(5) 0.4340(4) 0.28237(10) 0.0443(15) Uani 1 1 d . . . . .
H11 H 0.2587 0.3851 0.2758 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3130(3) 0.3602(3) 0.45428(9) 0.0328(12) Uani 1 1 d D . . . .
C13 C 0.3711(9) 0.2883(9) 0.4642(2) 0.067(3) Uani 0.5 1 d D . P . .
H13A H 0.3712 0.2891 0.4817 0.101 Uiso 0.5 1 calc R U P . .
H13B H 0.4266 0.2965 0.4583 0.101 Uiso 0.5 1 calc R U P . .
H13C H 0.3506 0.2356 0.4586 0.101 Uiso 0.5 1 calc R U P . .
C14 C 0.2244(8) 0.3399(11) 0.4631(3) 0.067(3) Uani 0.5 1 d D . P . .
H14A H 0.1991 0.3010 0.4521 0.101 Uiso 0.5 1 calc R U P . .
H14B H 0.1920 0.3899 0.4636 0.101 Uiso 0.5 1 calc R U P . .
H14C H 0.2269 0.3161 0.4792 0.101 Uiso 0.5 1 calc R U P . .
C15 C 0.3452(10) 0.4423(8) 0.4648(3) 0.067(3) Uani 0.5 1 d D . P . .
H15A H 0.3081 0.4865 0.4604 0.101 Uiso 0.5 1 calc R U P . .
H15B H 0.3995 0.4536 0.4585 0.101 Uiso 0.5 1 calc R U P . .
H15C H 0.3479 0.4383 0.4823 0.101 Uiso 0.5 1 calc R U P . .
C13A C 0.4011(7) 0.3681(10) 0.4651(2) 0.056(2) Uani 0.5 1 d D . P . .
H13D H 0.3983 0.3643 0.4826 0.083 Uiso 0.5 1 calc R U P . .
H13E H 0.4244 0.4208 0.4606 0.083 Uiso 0.5 1 calc R U P . .
H13F H 0.4355 0.3242 0.4589 0.083 Uiso 0.5 1 calc R U P . .
C14A C 0.2679(9) 0.2864(8) 0.4655(2) 0.056(2) Uani 0.5 1 d D . P . .
H14D H 0.2675 0.2918 0.4829 0.083 Uiso 0.5 1 calc R U P . .
H14E H 0.2958 0.2360 0.4610 0.083 Uiso 0.5 1 calc R U P . .
H14F H 0.2118 0.2849 0.4595 0.083 Uiso 0.5 1 calc R U P . .
C15A C 0.2648(9) 0.4431(8) 0.4607(2) 0.056(2) Uani 0.5 1 d D . P . .
H15D H 0.2072 0.4370 0.4564 0.083 Uiso 0.5 1 calc R U P . .
H15E H 0.2883 0.4884 0.4517 0.083 Uiso 0.5 1 calc R U P . .
H15F H 0.2695 0.4540 0.4779 0.083 Uiso 0.5 1 calc R U P . .
S2 S 0.26184(7) 0.18054(7) 0.37616(2) 0.0211(2) Uani 1 1 d . . . . .
S3 S 0.15632(7) -0.05763(7) 0.37504(2) 0.0221(2) Uani 1 1 d . . . . .
C16 C 0.0557(3) -0.0652(3) 0.36122(8) 0.0212(9) Uani 1 1 d . . . . .
C17 C -0.0183(3) -0.0699(3) 0.37462(8) 0.0204(9) Uani 1 1 d . . . . .
C18 C -0.0924(3) -0.0800(3) 0.36096(8) 0.0205(9) Uani 1 1 d . . . . .
C19 C -0.0914(3) -0.0792(3) 0.33550(8) 0.0213(9) Uani 1 1 d . . . . .
H19 H -0.1413 -0.0843 0.3271 0.026 Uiso 1 1 calc R U . . .
C20 C -0.0177(3) -0.0709(3) 0.32223(8) 0.0235(9) Uani 1 1 d . . . . .
C21 C 0.0555(3) -0.0649(3) 0.33567(8) 0.0232(9) Uani 1 1 d . . . . .
H21 H 0.1058 -0.0607 0.3274 0.028 Uiso 1 1 calc R U . . .
S4 S -0.01327(8) -0.07073(9) 0.40717(2) 0.0290(3) Uani 1 1 d . . . . .
C22 C -0.0839(4) 0.0090(4) 0.41769(11) 0.0402(14) Uani 1 1 d . . . . .
H22A H -0.1349 0.0051 0.4083 0.048 Uiso 1 1 calc R U . . .
H22B H -0.0978 -0.0022 0.4346 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0512(4) 0.0978(4) 0.41585(14) 0.0502(17) Uani 1 1 d . . . . .
H23A H -0.0928 0.1355 0.4223 0.060 Uiso 1 1 calc R U . . .
H23B H -0.0019 0.1029 0.4259 0.060 Uiso 1 1 calc R U . . .
N5 N -0.0311(3) 0.1227(3) 0.39124(11) 0.0388(12) Uani 1 1 d . . . . .
N6 N 0.0484(3) 0.1249(3) 0.38337(10) 0.0341(10) Uani 1 1 d . . . . .
C24 C 0.0440(4) 0.1424(4) 0.35972(13) 0.0433(15) Uani 1 1 d . . . . .
H24 H 0.0898 0.1476 0.3495 0.052 Uiso 1 1 calc R U . . .
C25 C -0.0377(5) 0.1519(4) 0.35220(16) 0.056(2) Uani 1 1 d . . . . .
H25 H -0.0568 0.1642 0.3366 0.067 Uiso 1 1 calc R U . . .
C26 C -0.0843(4) 0.1390(4) 0.37288(16) 0.0511(18) Uani 1 1 d . . . . .
H26 H -0.1419 0.1412 0.3740 0.061 Uiso 1 1 calc R U . . .
C27 C -0.0154(4) -0.0700(4) 0.29418(9) 0.0338(12) Uani 1 1 d . . . . .
C28 C -0.0960(5) -0.1038(8) 0.28342(13) 0.076(3) Uani 1 1 d . . . . .
H28A H -0.1081 -0.1569 0.2906 0.114 Uiso 1 1 calc R U . . .
H28B H -0.0899 -0.1099 0.2661 0.114 Uiso 1 1 calc R U . . .
H28C H -0.1405 -0.0659 0.2868 0.114 Uiso 1 1 calc R U . . .
C29 C 0.0561(5) -0.1238(7) 0.28466(14) 0.072(3) Uani 1 1 d . . . . .
H29A H 0.1078 -0.1034 0.2910 0.108 Uiso 1 1 calc R U . . .
H29B H 0.0573 -0.1216 0.2672 0.108 Uiso 1 1 calc R U . . .
H29C H 0.0481 -0.1802 0.2898 0.108 Uiso 1 1 calc R U . . .
C30 C -0.0013(9) 0.0183(6) 0.28585(15) 0.095(4) Uani 1 1 d . . . . .
H30A H -0.0482 0.0518 0.2903 0.143 Uiso 1 1 calc R U . . .
H30B H 0.0054 0.0193 0.2684 0.143 Uiso 1 1 calc R U . . .
H30C H 0.0479 0.0399 0.2935 0.143 Uiso 1 1 calc R U . . .
B2 B 0.0000 0.2500 0.4596(2) 0.0977(13) Uani 1 2 d DS T P . .
F5 F 0.0667(4) 0.2288(4) 0.44447(12) 0.0977(13) Uani 1 1 d D . . . .
F6 F -0.0221(4) 0.1802(4) 0.47321(12) 0.0977(13) Uani 1 1 d D . . . .
O2 O 0.0000 1.0000 0.5000 0.45(3) Uani 1 2 d S . P . .
F1 F 0.4269(8) 0.6062(9) 0.4434(2) 0.133(3) Uani 0.5 1 d D . P . .
B1 B 0.4694(13) 0.6061(14) 0.4678(4) 0.133(3) Uani 0.50 1 d D . P . .
F3 F 0.4311(8) 0.6682(10) 0.4831(2) 0.133(3) Uani 0.5 1 d D . P . .
F4 F 0.5557(7) 0.6265(10) 0.4634(2) 0.133(3) Uani 0.5 1 d D . P . .
F2 F 0.4668(15) 0.5234(11) 0.4804(4) 0.133(3) Uani 0.5 1 d D . P . .




_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.184(4) 16_656 ?
Ag1 N6 2.225(5) . ?
Ag1 S3 2.7758(13) . ?
Ag1 S2 2.8908(13) . ?
C1 C2 1.404(7) . ?
C1 C6 1.405(6) . ?
C1 S2 1.789(5) 10_666 ?
C2 C3 1.414(6) . ?
C2 S1 1.781(4) . ?
C3 C4 1.393(6) . ?
C3 S2 1.794(5) . ?
C4 C5 1.395(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(7) . ?
C5 C12 1.520(6) . ?
C6 H6 0.9300 . ?
S1 C7 1.831(5) . ?
C7 C8 1.502(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.462(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N1 C11 1.348(7) . ?
N1 N2 1.360(6) . ?
N2 C9 1.337(7) . ?
N2 Ag1 2.184(4) 10_666 ?
C9 C10 1.386(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C14A 1.521(11) . ?
C12 C15 1.533(12) . ?
C12 C14 1.541(12) . ?
C12 C13A 1.543(11) . ?
C12 C15A 1.583(12) . ?
C12 C13 1.584(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
S2 C1 1.789(5) 16_656 ?
S3 C16 1.793(5) . ?
S3 C18 1.796(5) 10_656 ?
C16 C21 1.399(6) . ?
C16 C17 1.401(7) . ?
C17 C18 1.418(7) . ?
C17 S4 1.785(5) . ?
C18 C19 1.395(6) . ?
C18 S3 1.796(5) 16_556 ?
C19 C20 1.397(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(7) . ?
C20 C27 1.537(7) . ?
C21 H21 0.9300 . ?
S4 C22 1.809(6) . ?
C22 C23 1.527(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N5 1.443(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N5 C26 1.346(8) . ?
N5 N6 1.351(7) . ?
N6 C24 1.327(8) . ?
C24 C25 1.386(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C30 1.509(11) . ?
C27 C28 1.525(10) . ?
C27 C29 1.533(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B2 F6 1.394(7) 7_454 ?
B2 F6 1.394(7) . ?
B2 F5 1.399(8) 7_454 ?
B2 F5 1.399(8) . ?
F1 B1 1.498(18) . ?
B1 F3 1.443(18) . ?
B1 F4 1.448(18) . ?
B1 F2 1.500(18) . ?


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
N2 Ag1 N6 152.28(18) 16_656 . ?
N2 Ag1 S3 115.68(12) 16_656 . ?
N6 Ag1 S3 86.31(13) . . ?
N2 Ag1 S2 105.74(12) 16_656 . ?
N6 Ag1 S2 87.56(13) . . ?
S3 Ag1 S2 95.46(4) . . ?
C2 C1 C6 121.8(4) . . ?
C2 C1 S2 123.5(3) . 10_666 ?
C6 C1 S2 114.7(4) . 10_666 ?
C1 C2 C3 116.5(4) . . ?
C1 C2 S1 120.1(3) . . ?
C3 C2 S1 123.2(3) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 S2 115.2(3) . . ?
C2 C3 S2 123.5(3) . . ?
C3 C4 C5 122.3(4) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C12 121.9(4) . . ?
C6 C5 C12 120.8(4) . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C2 S1 C7 101.6(2) . . ?
C8 C7 S1 113.8(4) . . ?
C8 C7 H7A 108.8 . . ?
S1 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
S1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C7 113.6(4) . . ?
N1 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C11 N1 N2 110.4(4) . . ?
C11 N1 C8 127.2(5) . . ?
N2 N1 C8 122.2(4) . . ?
C9 N2 N1 105.5(4) . . ?
C9 N2 Ag1 128.5(4) . 10_666 ?
N1 N2 Ag1 125.9(3) . 10_666 ?
N2 C9 C10 111.2(5) . . ?
N2 C9 H9 124.4 . . ?
C10 C9 H9 124.4 . . ?
C11 C10 C9 104.8(5) . . ?
C11 C10 H10 127.6 . . ?
C9 C10 H10 127.6 . . ?
N1 C11 C10 108.0(5) . . ?
N1 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
C5 C12 C14A 112.3(6) . . ?
C5 C12 C15 114.3(6) . . ?
C14A C12 C15 133.1(8) . . ?
C5 C12 C14 111.1(7) . . ?
C14A C12 C14 42.8(8) . . ?
C15 C12 C14 112.2(8) . . ?
C5 C12 C13A 109.1(6) . . ?
C14A C12 C13A 110.5(8) . . ?
C15 C12 C13A 58.2(8) . . ?
C14 C12 C13A 138.4(8) . . ?
C5 C12 C15A 108.1(6) . . ?
C14A C12 C15A 109.5(8) . . ?
C15 C12 C15A 49.8(8) . . ?
C14 C12 C15A 69.8(9) . . ?
C13A C12 C15A 107.2(8) . . ?
C5 C12 C13 104.6(6) . . ?
C14A C12 C13 64.8(8) . . ?
C15 C12 C13 107.6(8) . . ?
C14 C12 C13 106.5(9) . . ?
C13A C12 C13 52.1(8) . . ?
C15A C12 C13 146.0(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12 C14A H14D 109.5 . . ?
C12 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C12 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12 C15A H15D 109.5 . . ?
C12 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C12 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C1 S2 C3 106.1(2) 16_656 . ?
C1 S2 Ag1 115.28(16) 16_656 . ?
C3 S2 Ag1 118.86(15) . . ?
C16 S3 C18 103.3(2) . 10_656 ?
C16 S3 Ag1 107.32(16) . . ?
C18 S3 Ag1 116.82(15) 10_656 . ?
C21 C16 C17 121.5(4) . . ?
C21 C16 S3 115.1(4) . . ?
C17 C16 S3 123.4(4) . . ?
C16 C17 C18 116.4(4) . . ?
C16 C17 S4 119.0(4) . . ?
C18 C17 S4 124.4(4) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 S3 116.0(4) . 16_556 ?
C17 C18 S3 122.9(3) . 16_556 ?
C18 C19 C20 122.1(4) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 116.7(4) . . ?
C21 C20 C27 120.5(4) . . ?
C19 C20 C27 122.8(4) . . ?
C20 C21 C16 122.0(4) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C17 S4 C22 106.5(3) . . ?
C23 C22 S4 115.2(4) . . ?
C23 C22 H22A 108.5 . . ?
S4 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
S4 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N5 C23 C22 113.5(5) . . ?
N5 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
N5 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C26 N5 N6 111.0(6) . . ?
C26 N5 C23 127.5(6) . . ?
N6 N5 C23 121.2(5) . . ?
C24 N6 N5 105.4(5) . . ?
C24 N6 Ag1 130.8(4) . . ?
N5 N6 Ag1 122.4(4) . . ?
N6 C24 C25 111.4(7) . . ?
N6 C24 H24 124.3 . . ?
C25 C24 H24 124.3 . . ?
C26 C25 C24 104.8(7) . . ?
C26 C25 H25 127.6 . . ?
C24 C25 H25 127.6 . . ?
N5 C26 C25 107.4(6) . . ?
N5 C26 H26 126.3 . . ?
C25 C26 H26 126.3 . . ?
C30 C27 C28 110.3(7) . . ?
C30 C27 C29 108.4(8) . . ?
C28 C27 C29 107.8(6) . . ?
C30 C27 C20 108.3(5) . . ?
C28 C27 C20 111.3(5) . . ?
C29 C27 C20 110.7(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F6 B2 F6 115.5(11) 7_454 . ?
F6 B2 F5 108.4(4) 7_454 7_454 ?
F6 B2 F5 108.5(4) . 7_454 ?
F6 B2 F5 108.5(4) 7_454 . ?
F6 B2 F5 108.4(4) . . ?
F5 B2 F5 107.2(11) 7_454 . ?
F3 B1 F4 110.4(14) . . ?
F3 B1 F1 108.7(13) . . ?
F4 B1 F1 106.8(13) . . ?
F3 B1 F2 109.6(15) . . ?
F4 B1 F2 107.7(14) . . ?
F1 B1 F2 113.5(15) . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.1(7) . . . . ?
S2 C1 C2 C3 -179.5(3) 10_666 . . . ?
C6 C1 C2 S1 -178.1(4) . . . . ?
S2 C1 C2 S1 4.6(6) 10_666 . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
S1 C2 C3 C4 177.8(4) . . . . ?
C1 C2 C3 S2 178.5(3) . . . . ?
S1 C2 C3 S2 -5.6(6) . . . . ?
C2 C3 C4 C5 -1.3(7) . . . . ?
S2 C3 C4 C5 -178.1(4) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C3 C4 C5 C12 -172.3(5) . . . . ?
C4 C5 C6 C1 -0.8(7) . . . . ?
C12 C5 C6 C1 172.3(5) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
S2 C1 C6 C5 179.1(4) 10_666 . . . ?
C1 C2 S1 C7 -116.4(4) . . . . ?
C3 C2 S1 C7 67.9(4) . . . . ?
C2 S1 C7 C8 83.2(4) . . . . ?
S1 C7 C8 N1 71.5(5) . . . . ?
C7 C8 N1 C11 60.7(8) . . . . ?
C7 C8 N1 N2 -125.4(5) . . . . ?
C11 N1 N2 C9 -0.6(6) . . . . ?
C8 N1 N2 C9 -175.5(5) . . . . ?
C11 N1 N2 Ag1 -178.3(4) . . . 10_666 ?
C8 N1 N2 Ag1 6.9(7) . . . 10_666 ?
N1 N2 C9 C10 0.8(7) . . . . ?
Ag1 N2 C9 C10 178.3(5) 10_666 . . . ?
N2 C9 C10 C11 -0.6(8) . . . . ?
N2 N1 C11 C10 0.3(8) . . . . ?
C8 N1 C11 C10 174.8(6) . . . . ?
C9 C10 C11 N1 0.2(9) . . . . ?
C4 C5 C12 C14A -4.6(9) . . . . ?
C6 C5 C12 C14A -177.3(8) . . . . ?
C4 C5 C12 C15 -178.8(8) . . . . ?
C6 C5 C12 C15 8.4(10) . . . . ?
C4 C5 C12 C14 -50.7(10) . . . . ?
C6 C5 C12 C14 136.6(9) . . . . ?
C4 C5 C12 C13A 118.3(8) . . . . ?
C6 C5 C12 C13A -54.5(9) . . . . ?
C4 C5 C12 C15A -125.5(8) . . . . ?
C6 C5 C12 C15A 61.8(8) . . . . ?
C4 C5 C12 C13 63.8(9) . . . . ?
C6 C5 C12 C13 -108.9(8) . . . . ?
C4 C3 S2 C1 -124.4(4) . . . 16_656 ?
C2 C3 S2 C1 58.9(4) . . . 16_656 ?
C4 C3 S2 Ag1 7.4(4) . . . . ?
C2 C3 S2 Ag1 -169.3(3) . . . . ?
C18 S3 C16 C21 -112.1(4) 10_656 . . . ?
Ag1 S3 C16 C21 123.8(3) . . . . ?
C18 S3 C16 C17 68.7(4) 10_656 . . . ?
Ag1 S3 C16 C17 -55.4(4) . . . . ?
C21 C16 C17 C18 4.1(7) . . . . ?
S3 C16 C17 C18 -176.8(3) . . . . ?
C21 C16 C17 S4 179.5(4) . . . . ?
S3 C16 C17 S4 -1.3(6) . . . . ?
C16 C17 C18 C19 -4.5(7) . . . . ?
S4 C17 C18 C19 -179.6(4) . . . . ?
C16 C17 C18 S3 176.1(3) . . . 16_556 ?
S4 C17 C18 S3 0.9(6) . . . 16_556 ?
C17 C18 C19 C20 1.9(7) . . . . ?
S3 C18 C19 C20 -178.6(4) 16_556 . . . ?
C18 C19 C20 C21 1.2(7) . . . . ?
C18 C19 C20 C27 179.9(5) . . . . ?
C19 C20 C21 C16 -1.6(7) . . . . ?
C27 C20 C21 C16 179.7(5) . . . . ?
C17 C16 C21 C20 -1.1(7) . . . . ?
S3 C16 C21 C20 179.6(4) . . . . ?
C16 C17 S4 C22 128.8(4) . . . . ?
C18 C17 S4 C22 -56.2(5) . . . . ?
C17 S4 C22 C23 -78.1(5) . . . . ?
S4 C22 C23 N5 60.2(7) . . . . ?
C22 C23 N5 C26 71.6(8) . . . . ?
C22 C23 N5 N6 -102.2(6) . . . . ?
C26 N5 N6 C24 -0.4(6) . . . . ?
C23 N5 N6 C24 174.3(5) . . . . ?
C26 N5 N6 Ag1 -168.4(4) . . . . ?
C23 N5 N6 Ag1 6.2(7) . . . . ?
N5 N6 C24 C25 0.3(7) . . . . ?
Ag1 N6 C24 C25 166.9(4) . . . . ?
N6 C24 C25 C26 0.0(8) . . . . ?
N6 N5 C26 C25 0.4(7) . . . . ?
C23 N5 C26 C25 -173.9(6) . . . . ?
C24 C25 C26 N5 -0.2(8) . . . . ?
C21 C20 C27 C30 -76.5(8) . . . . ?
C19 C20 C27 C30 104.9(8) . . . . ?
C21 C20 C27 C28 162.1(6) . . . . ?
C19 C20 C27 C28 -16.6(9) . . . . ?
C21 C20 C27 C29 42.3(8) . . . . ?
C19 C20 C27 C29 -136.3(6) . . . . ?



_refine_diff_density_max         2.347
_refine_diff_density_min         -2.478
_refine_diff_density_rms         0.151


####################################################################### 
# 
# 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_e3549a_a
_database_code_depnum_ccdc_archive 'CCDC 1438366'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 Ag N4 S4, As F6, 3(H2 O)'
_chemical_formula_sum            'C30 H42 Ag As F6 N4 O3 S4'
_chemical_formula_weight         931.70

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'
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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-y+1/2, -x, z+3/4'
'-x, y+1/2, -z+1/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-y+1, -x+1/2, z+5/4'
'-x+1/2, y+1, -z+3/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   24.4165(8)
_cell_length_b                   24.4165(8)
_cell_length_c                   13.7457(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8194.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    90000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.558
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97274
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.668
_diffrn_reflns_theta_max         30.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6060
_reflns_number_gt                5148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+56.3223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6060
_refine_ls_number_parameters     227
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1516
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.2500 0.07813(3) 0.3750 0.0386(2) Uani 1 2 d S T P . .
S1 S 0.16107(6) 0.02250(6) 0.49769(12) 0.0269(3) Uani 1 1 d . . . . .
C1 C 0.1127(3) 0.0681(2) 0.5514(4) 0.0258(11) Uani 1 1 d . . . . .
C2 C 0.0672(3) 0.0888(2) 0.5030(4) 0.0252(11) Uani 1 1 d . . . . .
C3 C 0.0347(3) 0.1266(3) 0.5520(4) 0.0256(11) Uani 1 1 d . . . . .
C4 C 0.0499(3) 0.1459(3) 0.6441(4) 0.0311(13) Uani 1 1 d . . . . .
H4 H 0.0267 0.1713 0.6765 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0981(3) 0.1290(3) 0.6898(5) 0.0317(13) Uani 1 1 d . . . . .
C6 C 0.1282(3) 0.0875(3) 0.6430(4) 0.0294(12) Uani 1 1 d . . . . .
H6 H 0.1596 0.0725 0.6741 0.035 Uiso 1 1 calc R U . . .
S2 S 0.05261(7) 0.06878(7) 0.38169(12) 0.0363(4) Uani 1 1 d . . . . .
C7 C 0.0702(4) 0.1338(4) 0.3235(5) 0.049(2) Uani 1 1 d . . . . .
H7A H 0.0529 0.1349 0.2584 0.059 Uiso 1 1 calc R U . . .
H7B H 0.0544 0.1640 0.3624 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1300(4) 0.1435(4) 0.3122(5) 0.0450(19) Uani 1 1 d . . . . .
H8A H 0.1363 0.1828 0.2986 0.054 Uiso 1 1 calc R U . . .
H8B H 0.1486 0.1346 0.3743 0.054 Uiso 1 1 calc R U . . .
N1 N 0.1544(3) 0.1108(3) 0.2339(4) 0.0426(15) Uani 1 1 d . . . . .
N2 N 0.2016(2) 0.0828(3) 0.2450(4) 0.0343(12) Uani 1 1 d . . . . .
C9 C 0.2129(3) 0.0615(4) 0.1576(5) 0.0395(17) Uani 1 1 d . . . . .
H9 H 0.2443 0.0399 0.1436 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1727(4) 0.0749(5) 0.0901(6) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.1711 0.0650 0.0234 0.075 Uiso 1 1 calc R U . . .
C11 C 0.1358(4) 0.1055(5) 0.1414(6) 0.069(3) Uani 1 1 d . . . . .
H11 H 0.1028 0.1206 0.1165 0.083 Uiso 1 1 calc R U . . .
C12 C 0.1150(4) 0.1527(4) 0.7873(6) 0.0457(18) Uani 1 1 d D . . . .
C13 C 0.1052(5) 0.2145(4) 0.7882(8) 0.066(3) Uani 1 1 d D . . . .
H13A H 0.1251 0.2314 0.7341 0.099 Uiso 1 1 calc R U . . .
H13B H 0.1183 0.2298 0.8498 0.099 Uiso 1 1 calc R U . . .
H13C H 0.0660 0.2219 0.7812 0.099 Uiso 1 1 calc R U . . .
C14 C 0.0794(7) 0.1254(8) 0.8662(8) 0.102(5) Uani 1 1 d D . . . .
H14A H 0.0407 0.1331 0.8533 0.153 Uiso 1 1 calc R U . . .
H14B H 0.0894 0.1401 0.9302 0.153 Uiso 1 1 calc R U . . .
H14C H 0.0855 0.0858 0.8655 0.153 Uiso 1 1 calc R U . . .
C15 C 0.1745(4) 0.1420(5) 0.8125(9) 0.071(4) Uani 1 1 d D . . . .
H15A H 0.1823 0.1028 0.8061 0.107 Uiso 1 1 calc R U . . .
H15B H 0.1815 0.1536 0.8796 0.107 Uiso 1 1 calc R U . . .
H15C H 0.1982 0.1627 0.7682 0.107 Uiso 1 1 calc R U . . .
As1 As 0.7500 0.47222(4) 0.3750 0.0332(2) Uani 1 2 d S T P . .
F1 F 0.7591(3) 0.5152(7) 0.4622(11) 0.210(9) Uani 1 1 d . . . . .
F2 F 0.6807(2) 0.4727(2) 0.3947(4) 0.0537(13) Uani 1 1 d . . . . .
F3 F 0.7584(4) 0.4239(7) 0.4560(12) 0.200(9) Uani 1 1 d . . . . .
O1 O 0.2493(4) 0.2184(4) 0.2133(12) 0.137(6) Uani 1 1 d . . . . .
O2 O 0.0000 0.0000 0.1774(12) 0.177(12) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.146(6) . ?
Ag1 N2 2.146(6) 15_545 ?
S1 C3 1.769(7) 2_556 ?
S1 C1 1.782(6) . ?
C1 C2 1.390(9) . ?
C1 C6 1.398(8) . ?
C2 C3 1.391(9) . ?
C2 S2 1.774(6) . ?
C3 C4 1.402(8) . ?
C3 S1 1.769(7) 4_556 ?
C4 C5 1.397(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(10) . ?
C5 C12 1.516(9) . ?
C6 H6 0.9500 . ?
S2 C7 1.828(10) . ?
C7 C8 1.488(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.467(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 N2 1.346(8) . ?
N1 C11 1.357(10) . ?
N2 C9 1.338(9) . ?
C9 C10 1.390(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.366(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C15 1.517(12) . ?
C12 C13 1.527(12) . ?
C12 C14 1.542(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
As1 F1 1.608(8) . ?
As1 F1 1.608(8) 15_645 ?
As1 F3 1.635(9) . ?
As1 F3 1.635(9) 15_645 ?
As1 F2 1.714(5) . ?
As1 F2 1.714(5) 15_645 ?

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
N2 Ag1 N2 173.9(3) . 15_545 ?
C3 S1 C1 109.8(3) 2_556 . ?
C2 C1 C6 121.6(6) . . ?
C2 C1 S1 123.9(5) . . ?
C6 C1 S1 114.0(5) . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 S2 120.7(5) . . ?
C3 C2 S2 121.5(5) . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 S1 125.4(5) . 4_556 ?
C4 C3 S1 113.4(5) . 4_556 ?
C5 C4 C3 122.0(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 116.6(6) . . ?
C4 C5 C12 120.8(6) . . ?
C6 C5 C12 122.5(6) . . ?
C1 C6 C5 121.0(6) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C2 S2 C7 97.2(4) . . ?
C8 C7 S2 114.5(6) . . ?
C8 C7 H7A 108.6 . . ?
S2 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
S2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C7 112.9(8) . . ?
N1 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 N1 C11 110.1(6) . . ?
N2 N1 C8 122.7(6) . . ?
C11 N1 C8 127.1(7) . . ?
C9 N2 N1 105.8(6) . . ?
C9 N2 Ag1 127.8(5) . . ?
N1 N2 Ag1 126.3(5) . . ?
N2 C9 C10 111.1(7) . . ?
N2 C9 H9 124.4 . . ?
C10 C9 H9 124.4 . . ?
C11 C10 C9 104.5(7) . . ?
C11 C10 H10 127.8 . . ?
C9 C10 H10 127.8 . . ?
N1 C11 C10 108.4(7) . . ?
N1 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
C5 C12 C15 113.3(7) . . ?
C5 C12 C13 110.0(7) . . ?
C15 C12 C13 108.5(8) . . ?
C5 C12 C14 107.7(7) . . ?
C15 C12 C14 107.8(10) . . ?
C13 C12 C14 109.4(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 As1 F1 98.6(15) . 15_645 ?
F1 As1 F3 86.9(10) . . ?
F1 As1 F3 174.5(11) 15_645 . ?
F1 As1 F3 174.5(11) . 15_645 ?
F1 As1 F3 86.9(10) 15_645 15_645 ?
F3 As1 F3 87.6(15) . 15_645 ?
F1 As1 F2 90.9(3) . . ?
F1 As1 F2 88.6(3) 15_645 . ?
F3 As1 F2 91.2(4) . . ?
F3 As1 F2 89.4(4) 15_645 . ?
F1 As1 F2 88.6(3) . 15_645 ?
F1 As1 F2 90.9(3) 15_645 15_645 ?
F3 As1 F2 89.4(4) . 15_645 ?
F3 As1 F2 91.2(4) 15_645 15_645 ?
F2 As1 F2 179.2(4) . 15_645 ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.148

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3099a
_database_code_depnum_ccdc_archive 'CCDC 1438367'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H88 Ag N8 O4 S4,F6 Sb,C H Cl3'
_chemical_formula_sum            'C69 H89 Ag Cl3 F6 N8 O4 S4 Sb'
_chemical_formula_weight         1672.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.8948(3)
_cell_length_b                   14.6737(3)
_cell_length_c                   30.1055(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7060(10)
_cell_angle_gamma                90.00
_cell_volume                     7462.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9497
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.09

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3432
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9390
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_process_details   sadabs


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            247880
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         30.77
_reflns_number_total             23255
_reflns_number_gt                17737
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0794P)²+23.0555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23255
_refine_ls_number_parameters     877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.397412(17) 0.68269(2) 0.374261(10) 0.03526(8) Uani 1 1 d . . .
S1 S 0.91601(5) 0.89708(6) 0.27786(3) 0.02757(17) Uani 1 1 d . . .
C1 C 0.85421(17) 0.8004(2) 0.27313(10) 0.0213(6) Uani 1 1 d . . .
C2 C 0.88227(16) 0.7133(2) 0.28336(10) 0.0195(5) Uani 1 1 d . . .
C3 C 0.83251(17) 0.6393(2) 0.27445(10) 0.0212(5) Uani 1 1 d . . .
C4 C 0.75882(17) 0.6532(2) 0.25435(10) 0.0224(6) Uani 1 1 d . . .
H4 H 0.7260 0.6019 0.2486 0.027 Uiso 1 1 calc R . .
C5 C 0.73152(16) 0.7389(2) 0.24239(10) 0.0209(5) Uani 1 1 d . . .
C6 C 0.78013(17) 0.8127(2) 0.25305(10) 0.0207(5) Uani 1 1 d . . .
H6 H 0.7624 0.8727 0.2465 0.025 Uiso 1 1 calc R . .
O1 O 0.95598(12) 0.70256(17) 0.30207(7) 0.0248(5) Uani 1 1 d . . .
C7 C 1.01636(19) 0.6817(3) 0.27048(12) 0.0339(8) Uani 1 1 d . . .
H7A H 1.0146 0.7262 0.2458 0.041 Uiso 1 1 calc R . .
H7B H 1.0078 0.6200 0.2581 0.041 Uiso 1 1 calc R . .
C8 C 1.09560(19) 0.6862(3) 0.29410(13) 0.0326(8) Uani 1 1 d . . .
H8A H 1.0938 0.6500 0.3218 0.039 Uiso 1 1 calc R . .
H8B H 1.1077 0.7502 0.3022 0.039 Uiso 1 1 calc R . .
C9 C 1.1605(2) 0.6490(3) 0.26403(15) 0.0407(9) Uani 1 1 d . . .
H9A H 1.1476 0.5850 0.2563 0.049 Uiso 1 1 calc R . .
H9B H 1.1603 0.6845 0.2361 0.049 Uiso 1 1 calc R . .
C10 C 1.2438(2) 0.6519(3) 0.28438(15) 0.0371(8) Uani 1 1 d . . .
H10A H 1.2428 0.6235 0.3142 0.045 Uiso 1 1 calc R . .
H10B H 1.2798 0.6155 0.2657 0.045 Uiso 1 1 calc R . .
N1 N 1.27493(16) 0.7441(2) 0.28844(10) 0.0297(6) Uani 1 1 d . . .
N2 N 1.3206(2) 0.7677(2) 0.32346(13) 0.0416(8) Uani 1 1 d . . .
C11 C 1.3429(3) 0.8526(3) 0.3154(2) 0.0525(12) Uani 1 1 d . . .
H11 H 1.3762 0.8873 0.3346 0.063 Uiso 1 1 calc R . .
C12 C 1.3118(3) 0.8845(3) 0.27573(17) 0.0482(11) Uani 1 1 d . . .
H12 H 1.3188 0.9430 0.2629 0.058 Uiso 1 1 calc R . .
C13 C 1.2688(3) 0.8131(3) 0.25908(15) 0.0436(10) Uani 1 1 d . . .
H13 H 1.2399 0.8123 0.2318 0.052 Uiso 1 1 calc R . .
C14 C 0.65006(17) 0.7520(2) 0.22004(11) 0.0239(6) Uani 1 1 d . . .
C15 C 0.5888(2) 0.7703(3) 0.25636(13) 0.0381(9) Uani 1 1 d . . .
H15A H 0.6014 0.8279 0.2714 0.057 Uiso 1 1 calc R . .
H15B H 0.5901 0.7205 0.2780 0.057 Uiso 1 1 calc R . .
H15C H 0.5358 0.7742 0.2428 0.057 Uiso 1 1 calc R . .
C16 C 0.6498(2) 0.8322(3) 0.18793(15) 0.0398(9) Uani 1 1 d . . .
H16A H 0.6610 0.8885 0.2043 0.060 Uiso 1 1 calc R . .
H16B H 0.5978 0.8368 0.1733 0.060 Uiso 1 1 calc R . .
H16C H 0.6905 0.8228 0.1655 0.060 Uiso 1 1 calc R . .
C17 C 0.6260(2) 0.6669(3) 0.19373(14) 0.0354(8) Uani 1 1 d . . .
H17A H 0.5754 0.6779 0.1784 0.053 Uiso 1 1 calc R . .
H17B H 0.6205 0.6152 0.2141 0.053 Uiso 1 1 calc R . .
H17C H 0.6667 0.6530 0.1718 0.053 Uiso 1 1 calc R . .
S2 S 0.86175(5) 0.52412(6) 0.28093(3) 0.02794(17) Uani 1 1 d . . .
C18 C 0.90970(17) 0.5148(2) 0.33333(11) 0.0222(6) Uani 1 1 d . . .
C19 C 0.87293(16) 0.5402(2) 0.37264(10) 0.0196(5) Uani 1 1 d . . .
C20 C 0.91047(17) 0.5186(2) 0.41287(10) 0.0204(5) Uani 1 1 d . . .
C21 C 0.98299(17) 0.4726(2) 0.41333(11) 0.0224(6) Uani 1 1 d . . .
H21 H 1.0081 0.4593 0.4410 0.027 Uiso 1 1 calc R . .
C22 C 1.01926(17) 0.4459(2) 0.37409(11) 0.0245(6) Uani 1 1 d . . .
C23 C 0.98149(18) 0.4688(2) 0.33431(11) 0.0260(6) Uani 1 1 d . . .
H23 H 1.0055 0.4525 0.3071 0.031 Uiso 1 1 calc R . .
O2 O 0.80445(12) 0.59022(15) 0.37085(8) 0.0234(4) Uani 1 1 d . . .
C24 C 0.73176(18) 0.5422(2) 0.37890(13) 0.0287(7) Uani 1 1 d . . .
H24A H 0.7332 0.5128 0.4085 0.034 Uiso 1 1 calc R . .
H24B H 0.7227 0.4948 0.3560 0.034 Uiso 1 1 calc R . .
C25 C 0.66721(18) 0.6141(2) 0.37668(12) 0.0288(7) Uani 1 1 d . . .
H25A H 0.6544 0.6268 0.3451 0.035 Uiso 1 1 calc R . .
H25B H 0.6877 0.6712 0.3901 0.035 Uiso 1 1 calc R . .
C26 C 0.59119(19) 0.5869(3) 0.40040(12) 0.0304(7) Uani 1 1 d . . .
H26A H 0.6050 0.5708 0.4315 0.036 Uiso 1 1 calc R . .
H26B H 0.5559 0.6407 0.4013 0.036 Uiso 1 1 calc R . .
C27 C 0.5452(2) 0.5081(3) 0.38003(12) 0.0311(7) Uani 1 1 d . . .
H27A H 0.5793 0.4533 0.3799 0.037 Uiso 1 1 calc R . .
H27B H 0.4989 0.4947 0.3988 0.037 Uiso 1 1 calc R . .
N3 N 0.51771(16) 0.5262(2) 0.33492(10) 0.0261(5) Uani 1 1 d . . .
N4 N 0.46772(16) 0.5961(2) 0.32620(10) 0.0280(6) Uani 1 1 d . . .
C28 C 0.4549(2) 0.5928(3) 0.28210(12) 0.0333(8) Uani 1 1 d . . .
H28 H 0.4221 0.6341 0.2660 0.040 Uiso 1 1 calc R . .
C29 C 0.4960(3) 0.5207(3) 0.26314(14) 0.0413(9) Uani 1 1 d . . .
H29 H 0.4967 0.5035 0.2327 0.050 Uiso 1 1 calc R . .
C30 C 0.5353(2) 0.4799(3) 0.29800(14) 0.0378(8) Uani 1 1 d . . .
H30 H 0.5690 0.4282 0.2963 0.045 Uiso 1 1 calc R . .
C31 C 1.0982(2) 0.3956(3) 0.37351(14) 0.0369(9) Uani 1 1 d . . .
C32 C 1.0920(3) 0.3113(3) 0.34469(15) 0.0465(11) Uani 1 1 d . . .
H32A H 1.1443 0.2830 0.3423 0.070 Uiso 1 1 calc R . .
H32B H 1.0726 0.3284 0.3150 0.070 Uiso 1 1 calc R . .
H32C H 1.0552 0.2680 0.3581 0.070 Uiso 1 1 calc R . .
C33 C 1.1276(5) 0.3725(7) 0.41763(18) 0.055(6) Uani 1 1 d . . .
H33A H 1.0923 0.3275 0.4311 0.078 Uiso 1 1 calc R . .
H33B H 1.1292 0.4275 0.4361 0.078 Uiso 1 1 calc R . .
H33C H 1.1810 0.3469 0.4155 0.078 Uiso 1 1 calc R . .
C34 C 1.1589(3) 0.4584(3) 0.34663(17) 0.0488(11) Uani 1 1 d . . .
H34A H 1.1692 0.5145 0.3634 0.073 Uiso 1 1 calc R . .
H34B H 1.1358 0.4737 0.3175 0.073 Uiso 1 1 calc R . .
H34C H 1.2086 0.4253 0.3425 0.073 Uiso 1 1 calc R . .
S3 S 0.86711(5) 0.53249(6) 0.46556(3) 0.02702(17) Uani 1 1 d . . .
C35 C 0.82265(16) 0.6413(2) 0.46837(9) 0.0191(5) Uani 1 1 d . . .
C36 C 0.86092(16) 0.7212(2) 0.45579(9) 0.0191(5) Uani 1 1 d . . .
C37 C 0.82574(17) 0.8046(2) 0.46593(10) 0.0198(5) Uani 1 1 d . . .
C38 C 0.75422(17) 0.8065(2) 0.48861(10) 0.0204(5) Uani 1 1 d . . .
H38 H 0.7307 0.8638 0.4949 0.024 Uiso 1 1 calc R . .
C39 C 0.71612(15) 0.7273(2) 0.50230(9) 0.0182(5) Uani 1 1 d . . .
C40 C 0.75092(16) 0.6445(2) 0.49105(10) 0.0196(5) Uani 1 1 d . . .
H40 H 0.7255 0.5892 0.4989 0.024 Uiso 1 1 calc R . .
O3 O 0.93072(12) 0.71684(17) 0.43298(7) 0.0225(4) Uani 1 1 d . . .
C41 C 1.00023(17) 0.7147(3) 0.46125(11) 0.0300(7) Uani 1 1 d . . .
H41A H 0.9960 0.6647 0.4832 0.036 Uiso 1 1 calc R . .
H41B H 1.0057 0.7730 0.4776 0.036 Uiso 1 1 calc R . .
C42 C 1.07118(17) 0.6996(3) 0.43196(12) 0.0269(6) Uani 1 1 d . . .
H42A H 1.0776 0.7523 0.4117 0.032 Uiso 1 1 calc R . .
H42B H 1.0630 0.6443 0.4136 0.032 Uiso 1 1 calc R . .
C43 C 1.14537(18) 0.6885(3) 0.46068(12) 0.0302(7) Uani 1 1 d . . .
H43A H 1.1553 0.7459 0.4772 0.036 Uiso 1 1 calc R . .
H43B H 1.1365 0.6396 0.4827 0.036 Uiso 1 1 calc R . .
C44 C 1.21708(19) 0.6656(3) 0.43386(13) 0.0373(9) Uani 1 1 d . . .
H44A H 1.2054 0.6114 0.4153 0.045 Uiso 1 1 calc R . .
H44B H 1.2286 0.7170 0.4137 0.045 Uiso 1 1 calc R . .
N5 N 1.28733(15) 0.6470(2) 0.46150(10) 0.0266(6) Uani 1 1 d . . .
N6 N 1.35636(15) 0.6256(2) 0.44162(10) 0.0271(6) Uani 1 1 d . . .
C45 C 1.4080(2) 0.6132(3) 0.47474(13) 0.0328(7) Uani 1 1 d . . .
H45 H 1.4620 0.5975 0.4708 0.039 Uiso 1 1 calc R . .
C46 C 1.3734(2) 0.6258(3) 0.51574(13) 0.0367(8) Uani 1 1 d . . .
H46 H 1.3979 0.6207 0.5442 0.044 Uiso 1 1 calc R . .
C47 C 1.2959(2) 0.6473(3) 0.50626(13) 0.0363(8) Uani 1 1 d . . .
H47 H 1.2558 0.6600 0.5272 0.044 Uiso 1 1 calc R . .
C48 C 0.64008(16) 0.7335(2) 0.52918(10) 0.0204(5) Uani 1 1 d . . .
C49 C 0.6103(2) 0.6408(3) 0.54394(13) 0.0326(8) Uani 1 1 d . . .
H49A H 0.6003 0.6025 0.5178 0.049 Uiso 1 1 calc R . .
H49B H 0.5611 0.6483 0.5605 0.049 Uiso 1 1 calc R . .
H49C H 0.6503 0.6117 0.5631 0.049 Uiso 1 1 calc R . .
C50 C 0.57517(19) 0.7794(3) 0.50094(13) 0.0314(7) Uani 1 1 d . . .
H50A H 0.5658 0.7438 0.4738 0.047 Uiso 1 1 calc R . .
H50B H 0.5920 0.8411 0.4930 0.047 Uiso 1 1 calc R . .
H50C H 0.5262 0.7826 0.5180 0.047 Uiso 1 1 calc R . .
C51 C 0.6551(2) 0.7926(3) 0.57072(12) 0.0332(8) Uani 1 1 d . . .
H51A H 0.6072 0.7940 0.5888 0.050 Uiso 1 1 calc R . .
H51B H 0.6687 0.8547 0.5616 0.050 Uiso 1 1 calc R . .
H51C H 0.6989 0.7666 0.5882 0.050 Uiso 1 1 calc R . .
S4 S 0.87112(5) 0.91245(6) 0.45988(3) 0.02959(18) Uani 1 1 d . . .
C52 C 0.93130(17) 0.9103(2) 0.41231(10) 0.0205(5) Uani 1 1 d . . .
C53 C 0.90004(16) 0.8930(2) 0.37024(10) 0.0186(5) Uani 1 1 d . . .
C54 C 0.94918(17) 0.9036(2) 0.33383(10) 0.0190(5) Uani 1 1 d . . .
C55 C 1.02699(17) 0.9341(2) 0.33967(10) 0.0215(6) Uani 1 1 d . . .
H55 H 1.0598 0.9404 0.3144 0.026 Uiso 1 1 calc R . .
C56 C 1.05753(17) 0.9553(2) 0.38130(10) 0.0215(6) Uani 1 1 d . . .
C57 C 1.00872(18) 0.9408(2) 0.41784(10) 0.0230(6) Uani 1 1 d . . .
H57 H 1.0288 0.9520 0.4469 0.028 Uiso 1 1 calc R . .
O4 O 0.82171(12) 0.86797(15) 0.36515(8) 0.0223(4) Uani 1 1 d . . .
C58 C 0.77140(19) 0.9450(3) 0.35486(14) 0.0322(7) Uani 1 1 d . . .
H58A H 0.7923 0.9783 0.3289 0.039 Uiso 1 1 calc R . .
H58B H 0.7702 0.9873 0.3805 0.039 Uiso 1 1 calc R . .
C59 C 0.68894(19) 0.9106(3) 0.34462(13) 0.0321(7) Uani 1 1 d . . .
H59A H 0.6932 0.8512 0.3293 0.039 Uiso 1 1 calc R . .
H59B H 0.6630 0.9537 0.3237 0.039 Uiso 1 1 calc R . .
C60 C 0.63591(18) 0.8987(3) 0.38476(12) 0.0291(7) Uani 1 1 d . . .
H60A H 0.6360 0.9554 0.4026 0.035 Uiso 1 1 calc R . .
H60B H 0.6565 0.8487 0.4037 0.035 Uiso 1 1 calc R . .
C61 C 0.55150(19) 0.8767(3) 0.36945(12) 0.0313(7) Uani 1 1 d . . .
H61A H 0.5369 0.9175 0.3445 0.038 Uiso 1 1 calc R . .
H61B H 0.5499 0.8133 0.3583 0.038 Uiso 1 1 calc R . .
N7 N 0.49329(16) 0.8867(2) 0.40443(10) 0.0276(6) Uani 1 1 d . . .
N8 N 0.44470(17) 0.8168(2) 0.41519(10) 0.0275(6) Uani 1 1 d . . .
C62 C 0.3998(2) 0.8491(3) 0.44753(13) 0.0311(7) Uani 1 1 d . . .
H62 H 0.3596 0.8151 0.4618 0.037 Uiso 1 1 calc R . .
C63 C 0.4189(2) 0.9384(3) 0.45783(15) 0.0402(9) Uani 1 1 d . . .
H63 H 0.3955 0.9761 0.4797 0.048 Uiso 1 1 calc R . .
C64 C 0.4790(2) 0.9606(3) 0.42946(16) 0.0411(9) Uani 1 1 d . . .
H64 H 0.5056 1.0176 0.4278 0.049 Uiso 1 1 calc R . .
C65 C 1.14046(19) 0.9952(3) 0.38791(12) 0.0331(8) Uani 1 1 d . . .
C66 C 1.1310(3) 1.0874(4) 0.4143(2) 0.0641(15) Uani 1 1 d . . .
H66A H 1.1116 1.0744 0.4442 0.096 Uiso 1 1 calc R . .
H66B H 1.0931 1.1268 0.3986 0.096 Uiso 1 1 calc R . .
H66C H 1.1824 1.1181 0.4165 0.096 Uiso 1 1 calc R . .
C67 C 1.1764(3) 1.0253(6) 0.34512(19) 0.089(3) Uani 1 1 d . . .
H67A H 1.2252 1.0592 0.3514 0.133 Uiso 1 1 calc R . .
H67B H 1.1389 1.0647 0.3290 0.133 Uiso 1 1 calc R . .
H67C H 1.1884 0.9718 0.3269 0.133 Uiso 1 1 calc R . .
C68 C 1.1900(3) 0.9342(6) 0.4154(4) 0.141(5) Uani 1 1 d . . .
H68A H 1.2016 0.8786 0.3987 0.211 Uiso 1 1 calc R . .
H68B H 1.1617 0.9183 0.4426 0.211 Uiso 1 1 calc R . .
H68C H 1.2396 0.9651 0.4233 0.211 Uiso 1 1 calc R . .
C69 C 0.1375(3) 0.6850(4) 0.1053(3) 0.0712(19) Uani 1 1 d . . .
H69 H 0.1923 0.6598 0.1078 0.085 Uiso 1 1 calc R . .
Cl1 Cl 0.07983(8) 0.63486(9) 0.14688(5) 0.0569(3) Uani 1 1 d . . .
Cl2 Cl 0.14330(12) 0.80088(11) 0.10848(15) 0.1666(17) Uani 1 1 d . . .
Cl3 Cl 0.0962(2) 0.6505(2) 0.05271(8) 0.1372(11) Uani 1 1 d . . .
Sb1 Sb 0.379400(14) 0.707452(18) 0.141303(9) 0.03315(7) Uani 1 1 d . . .
F1 F 0.3278(2) 0.8175(3) 0.1347(2) 0.1075(18) Uani 1 1 d . . .
F2 F 0.3334(3) 0.6655(5) 0.08931(14) 0.120(2) Uani 1 1 d . . .
F3 F 0.4340(2) 0.5982(2) 0.14934(16) 0.0846(12) Uani 1 1 d . . .
F4 F 0.4210(2) 0.7475(3) 0.19510(12) 0.0750(10) Uani 1 1 d . . .
F5 F 0.46571(19) 0.7571(3) 0.11269(14) 0.0897(13) Uani 1 1 d . . .
F6 F 0.29186(17) 0.6605(2) 0.17107(12) 0.0658(9) Uani 1 1 d . . .


_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 N4 2.272(3) 1_655 ?
Ag1 N6 2.308(3) . ?
Ag1 N2 2.352(3) . ?
Ag1 N8 2.451(3) 1_655 ?
S1 C1 1.766(3) . ?
S1 C54 1.772(3) . ?
C1 C6 1.395(4) . ?
C1 C2 1.396(5) . ?
C2 O1 1.370(3) . ?
C2 C3 1.397(4) . ?
C3 C4 1.393(4) . ?
C3 S2 1.771(3) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 C14 1.537(4) . ?
C6 H6 0.9500 . ?
O1 C7 1.436(4) . ?
C7 C8 1.509(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.531(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.455(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1 N2 1.344(4) . ?
N1 C13 1.348(5) . ?
N2 C11 1.324(6) . ?
C11 C12 1.380(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C16 1.523(5) . ?
C14 C17 1.532(5) . ?
C14 C15 1.539(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S2 C18 1.770(3) . ?
C18 C23 1.388(4) . ?
C18 C19 1.394(4) . ?
C19 O2 1.371(3) . ?
C19 C20 1.396(4) . ?
C20 C21 1.399(4) . ?
C20 S3 1.767(3) . ?
C21 C22 1.394(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(5) . ?
C22 C31 1.525(4) . ?
C23 H23 0.9500 . ?
O2 C24 1.439(4) . ?
C24 C25 1.518(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.530(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.518(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N3 1.454(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N3 C30 1.339(5) . ?
N3 N4 1.352(4) . ?
N4 C28 1.344(5) . ?
N4 Ag1 2.272(3) 1_455 ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.452(6) . ?
C31 C32 1.513(6) . ?
C31 C34 1.604(7) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S3 C35 1.767(3) . ?
C35 C36 1.393(4) . ?
C35 C40 1.399(4) . ?
C36 O3 1.373(3) . ?
C36 C37 1.396(4) . ?
C37 C38 1.395(4) . ?
C37 S4 1.769(3) . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(4) . ?
C39 C48 1.530(4) . ?
C40 H40 0.9500 . ?
O3 C41 1.442(4) . ?
C41 C42 1.513(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.502(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N5 1.467(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N5 C47 1.354(5) . ?
N5 N6 1.354(4) . ?
N6 C45 1.329(5) . ?
C45 C46 1.384(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.520(5) . ?
C48 C50 1.535(4) . ?
C48 C51 1.540(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
S4 C52 1.767(3) . ?
C52 C53 1.390(4) . ?
C52 C57 1.391(4) . ?
C53 O4 1.380(3) . ?
C53 C54 1.392(4) . ?
C54 C55 1.398(4) . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.399(4) . ?
C56 C65 1.529(4) . ?
C57 H57 0.9500 . ?
O4 C58 1.445(4) . ?
C58 C59 1.510(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.523(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.528(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 N7 1.457(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N7 C64 1.345(5) . ?
N7 N8 1.354(4) . ?
N8 C62 1.329(5) . ?
N8 Ag1 2.451(3) 1_455 ?
C62 C63 1.383(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.375(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C68 1.473(7) . ?
C65 C67 1.497(6) . ?
C65 C66 1.578(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 Cl2 1.706(6) . ?
C69 Cl1 1.757(7) . ?
C69 Cl3 1.795(8) . ?
C69 H69 1.0000 . ?
Sb1 F1 1.844(3) . ?
Sb1 F2 1.845(4) . ?
Sb1 F5 1.852(3) . ?
Sb1 F4 1.853(3) . ?
Sb1 F3 1.864(3) . ?
Sb1 F6 1.870(3) . ?

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
N4 Ag1 N6 121.44(11) 1_655 . ?
N4 Ag1 N2 99.87(13) 1_655 . ?
N6 Ag1 N2 126.46(12) . . ?
N4 Ag1 N8 126.85(10) 1_655 1_655 ?
N6 Ag1 N8 87.10(10) . 1_655 ?
N2 Ag1 N8 94.28(11) . 1_655 ?
C1 S1 C54 107.44(14) . . ?
C6 C1 C2 120.9(3) . . ?
C6 C1 S1 117.2(2) . . ?
C2 C1 S1 121.2(2) . . ?
O1 C2 C1 120.0(3) . . ?
O1 C2 C3 122.1(3) . . ?
C1 C2 C3 117.8(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 S2 115.7(2) . . ?
C2 C3 S2 123.6(2) . . ?
C5 C4 C3 122.6(3) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 116.9(3) . . ?
C4 C5 C14 121.4(3) . . ?
C6 C5 C14 121.7(3) . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
C2 O1 C7 113.7(2) . . ?
O1 C7 C8 108.2(3) . . ?
O1 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O1 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C7 C8 C9 110.1(3) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 114.6(3) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N1 C10 C9 112.9(3) . . ?
N1 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 N1 C13 111.0(3) . . ?
N2 N1 C10 120.6(3) . . ?
C13 N1 C10 128.2(4) . . ?
C11 N2 N1 105.1(4) . . ?
C11 N2 Ag1 117.5(3) . . ?
N1 N2 Ag1 132.8(3) . . ?
N2 C11 C12 111.8(4) . . ?
N2 C11 H11 124.1 . . ?
C12 C11 H11 124.1 . . ?
C13 C12 C11 104.6(4) . . ?
C13 C12 H12 127.7 . . ?
C11 C12 H12 127.7 . . ?
N1 C13 C12 107.4(4) . . ?
N1 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
C16 C14 C17 107.7(3) . . ?
C16 C14 C5 111.7(3) . . ?
C17 C14 C5 110.8(3) . . ?
C16 C14 C15 108.7(3) . . ?
C17 C14 C15 109.5(3) . . ?
C5 C14 C15 108.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 S2 C3 107.24(14) . . ?
C23 C18 C19 120.7(3) . . ?
C23 C18 S2 116.6(2) . . ?
C19 C18 S2 122.1(2) . . ?
O2 C19 C18 119.6(3) . . ?
O2 C19 C20 122.0(3) . . ?
C18 C19 C20 118.2(3) . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 S3 124.3(2) . . ?
C21 C20 S3 114.8(2) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 117.4(3) . . ?
C23 C22 C31 119.9(3) . . ?
C21 C22 C31 122.7(3) . . ?
C18 C23 C22 121.8(3) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C19 O2 C24 116.9(2) . . ?
O2 C24 C25 105.5(3) . . ?
O2 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
O2 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
C24 C25 C26 113.9(3) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 116.0(3) . . ?
C27 C26 H26A 108.3 . . ?
C25 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
N3 C27 C26 113.2(3) . . ?
N3 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
N3 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C30 N3 N4 111.6(3) . . ?
C30 N3 C27 127.7(3) . . ?
N4 N3 C27 120.7(3) . . ?
C28 N4 N3 104.9(3) . . ?
C28 N4 Ag1 124.8(2) . 1_455 ?
N3 N4 Ag1 129.1(2) . 1_455 ?
N4 C28 C29 110.9(4) . . ?
N4 C28 H28 124.5 . . ?
C29 C28 H28 124.5 . . ?
C30 C29 C28 104.9(3) . . ?
C30 C29 H29 127.5 . . ?
C28 C29 H29 127.5 . . ?
N3 C30 C29 107.6(4) . . ?
N3 C30 H30 126.2 . . ?
C29 C30 H30 126.2 . . ?
C33 C31 C32 110.7(5) . . ?
C33 C31 C22 113.0(4) . . ?
C32 C31 C22 110.3(3) . . ?
C33 C31 C34 112.5(5) . . ?
C32 C31 C34 102.7(4) . . ?
C22 C31 C34 107.0(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 S3 C35 109.16(14) . . ?
C36 C35 C40 120.8(3) . . ?
C36 C35 S3 123.2(2) . . ?
C40 C35 S3 115.1(2) . . ?
O3 C36 C35 120.1(3) . . ?
O3 C36 C37 121.3(3) . . ?
C35 C36 C37 118.5(2) . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 S4 114.3(2) . . ?
C36 C37 S4 125.2(2) . . ?
C37 C38 C39 122.2(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C40 C39 C38 117.2(2) . . ?
C40 C39 C48 122.8(3) . . ?
C38 C39 C48 120.0(3) . . ?
C39 C40 C35 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C36 O3 C41 113.8(2) . . ?
O3 C41 C42 107.7(3) . . ?
O3 C41 H41A 110.2 . . ?
C42 C41 H41A 110.2 . . ?
O3 C41 H41B 110.2 . . ?
C42 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 109.7(3) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 112.5(3) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N5 C44 C43 112.9(3) . . ?
N5 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
N5 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C47 N5 N6 111.0(3) . . ?
C47 N5 C44 129.8(3) . . ?
N6 N5 C44 119.2(3) . . ?
C45 N6 N5 105.1(3) . . ?
C45 N6 Ag1 120.5(2) . . ?
N5 N6 Ag1 125.0(2) . . ?
N6 C45 C46 111.7(3) . . ?
N6 C45 H45 124.1 . . ?
C46 C45 H45 124.1 . . ?
C47 C46 C45 104.9(3) . . ?
C47 C46 H46 127.6 . . ?
C45 C46 H46 127.6 . . ?
N5 C47 C46 107.2(3) . . ?
N5 C47 H47 126.4 . . ?
C46 C47 H47 126.4 . . ?
C49 C48 C39 112.6(3) . . ?
C49 C48 C50 108.5(3) . . ?
C39 C48 C50 109.4(2) . . ?
C49 C48 C51 108.6(3) . . ?
C39 C48 C51 109.4(2) . . ?
C50 C48 C51 108.2(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 S4 C37 108.78(14) . . ?
C53 C52 C57 121.0(3) . . ?
C53 C52 S4 121.7(2) . . ?
C57 C52 S4 116.6(2) . . ?
O4 C53 C52 120.2(2) . . ?
O4 C53 C54 121.5(3) . . ?
C52 C53 C54 118.3(2) . . ?
C53 C54 C55 120.4(3) . . ?
C53 C54 S1 123.9(2) . . ?
C55 C54 S1 115.0(2) . . ?
C56 C55 C54 121.7(3) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 C57 117.4(3) . . ?
C55 C56 C65 122.3(3) . . ?
C57 C56 C65 120.3(3) . . ?
C52 C57 C56 121.2(3) . . ?
C52 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C53 O4 C58 112.1(2) . . ?
O4 C58 C59 108.8(3) . . ?
O4 C58 H58A 109.9 . . ?
C59 C58 H58A 109.9 . . ?
O4 C58 H58B 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 C60 115.2(3) . . ?
C58 C59 H59A 108.5 . . ?
C60 C59 H59A 108.5 . . ?
C58 C59 H59B 108.5 . . ?
C60 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 C61 109.9(3) . . ?
C59 C60 H60A 109.7 . . ?
C61 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
C61 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
N7 C61 C60 113.4(3) . . ?
N7 C61 H61A 108.9 . . ?
C60 C61 H61A 108.9 . . ?
N7 C61 H61B 108.9 . . ?
C60 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C64 N7 N8 111.3(3) . . ?
C64 N7 C61 127.8(3) . . ?
N8 N7 C61 120.9(3) . . ?
C62 N8 N7 105.0(3) . . ?
C62 N8 Ag1 118.0(2) . 1_455 ?
N7 N8 Ag1 133.0(2) . 1_455 ?
N8 C62 C63 111.6(3) . . ?
N8 C62 H62 124.2 . . ?
C63 C62 H62 124.2 . . ?
C64 C63 C62 104.9(3) . . ?
C64 C63 H63 127.5 . . ?
C62 C63 H63 127.5 . . ?
N7 C64 C63 107.2(3) . . ?
N7 C64 H64 126.4 . . ?
C63 C64 H64 126.4 . . ?
C68 C65 C67 115.5(6) . . ?
C68 C65 C56 110.7(4) . . ?
C67 C65 C56 112.4(3) . . ?
C68 C65 C66 107.3(6) . . ?
C67 C65 C66 103.0(5) . . ?
C56 C65 C66 107.2(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Cl2 C69 Cl1 114.2(4) . . ?
Cl2 C69 Cl3 110.6(4) . . ?
Cl1 C69 Cl3 107.3(3) . . ?
Cl2 C69 H69 108.2 . . ?
Cl1 C69 H69 108.2 . . ?
Cl3 C69 H69 108.2 . . ?
F1 Sb1 F2 90.4(3) . . ?
F1 Sb1 F5 88.81(19) . . ?
F2 Sb1 F5 93.6(2) . . ?
F1 Sb1 F4 89.5(2) . . ?
F2 Sb1 F4 177.0(2) . . ?
F5 Sb1 F4 89.40(19) . . ?
F1 Sb1 F3 178.0(2) . . ?
F2 Sb1 F3 91.5(2) . . ?
F5 Sb1 F3 90.42(19) . . ?
F4 Sb1 F3 88.70(19) . . ?
F1 Sb1 F6 89.92(17) . . ?
F2 Sb1 F6 87.5(2) . . ?
F5 Sb1 F6 178.3(2) . . ?
F4 Sb1 F6 89.52(17) . . ?
F3 Sb1 F6 90.82(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.77
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.498
_refine_diff_density_min         -2.745
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_e3261a_a
_database_code_depnum_ccdc_archive 'CCDC 1438368'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H88 Ag N8 O4, B F4, 3(H2 O)'
_chemical_formula_sum            'C68 H94 Ag B F4 N8 O7 S4'
_chemical_formula_weight         1458.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   22.7969(11)
_cell_length_b                   17.2741(8)
_cell_length_c                   19.4952(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.7860(9)
_cell_angle_gamma                90
_cell_volume                     7456.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    32000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             3064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.447
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32679
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         30.075
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             20781
_reflns_number_gt                13711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_max     0.909
_reflns_Friedel_fraction_full    0.980

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1441P)²+4.9899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20781
_refine_ls_number_parameters     850
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2471
_refine_ls_wR_factor_gt          0.2117
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.47063(4) -0.09989(6) 0.52582(5) 0.0681(3) Uani 1 1 d . . . . .
S1 S 0.30363(8) 0.37935(13) 0.47616(11) 0.0367(5) Uani 1 1 d . . . . .
C1 C 0.3431(3) 0.4221(4) 0.5568(4) 0.0280(15) Uani 1 1 d . . . . .
C2 C 0.3869(3) 0.3830(4) 0.6067(4) 0.0272(15) Uani 1 1 d . . . . .
C3 C 0.4104(3) 0.4187(5) 0.6714(4) 0.0316(16) Uani 1 1 d . . . . .
C4 C 0.3900(3) 0.4923(5) 0.6855(4) 0.0290(15) Uani 1 1 d . . . . .
H4 H 0.4073 0.5165 0.7294 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3451(3) 0.5307(4) 0.6366(4) 0.0259(13) Uani 1 1 d . . . . .
C6 C 0.3231(3) 0.4944(4) 0.5713(4) 0.0256(14) Uani 1 1 d . . . . .
H6 H 0.2937 0.5202 0.5360 0.031 Uiso 1 1 calc R U . . .
O1 O 0.4075(3) 0.3111(3) 0.5957(3) 0.0415(13) Uani 1 1 d . . . . .
C7 C 0.3702(6) 0.2499(5) 0.6081(7) 0.061(3) Uani 1 1 d . . . . .
H7A H 0.3322 0.2493 0.5706 0.074 Uiso 1 1 calc R U . . .
H7B H 0.3597 0.2576 0.6540 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4023(5) 0.1755(6) 0.6084(8) 0.064(3) Uani 1 1 d . . . . .
H8A H 0.4332 0.1707 0.6535 0.077 Uiso 1 1 calc R U . . .
H8B H 0.4236 0.1758 0.5697 0.077 Uiso 1 1 calc R U . . .
C9 C 0.3614(5) 0.1061(6) 0.5999(7) 0.058(3) Uani 1 1 d . . . . .
H9A H 0.3345 0.1066 0.5519 0.069 Uiso 1 1 calc R U . . .
H9B H 0.3358 0.1096 0.6343 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3958(5) 0.0305(7) 0.6109(9) 0.077(4) Uani 1 1 d . . . . .
H10A H 0.4294 0.0333 0.5869 0.093 Uiso 1 1 calc R U . . .
H10B H 0.4136 0.0234 0.6620 0.093 Uiso 1 1 calc R U . . .
N1 N 0.3608(4) -0.0325(5) 0.5859(5) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.3760(4) -0.0814(5) 0.5407(6) 0.059(2) Uani 1 1 d . . . . .
C11 C 0.3338(7) -0.1337(9) 0.5252(16) 0.117(9) Uani 1 1 d . . . . .
H11 H 0.3344 -0.1765 0.4948 0.141 Uiso 1 1 calc R U . . .
C12 C 0.2872(7) -0.1186(7) 0.5592(14) 0.117(9) Uani 1 1 d . . . . .
H12 H 0.2508 -0.1466 0.5555 0.141 Uiso 1 1 calc R U . . .
C13 C 0.3067(5) -0.0542(8) 0.5988(7) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.2864 -0.0291 0.6298 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3225(4) 0.6099(5) 0.6555(4) 0.0338(16) Uani 1 1 d . . . . .
C15 C 0.2639(5) 0.6320(7) 0.6064(6) 0.061(3) Uani 1 1 d . . . . .
H15A H 0.2474 0.6778 0.6248 0.092 Uiso 1 1 calc R U . . .
H15B H 0.2352 0.5890 0.6026 0.092 Uiso 1 1 calc R U . . .
H15C H 0.2706 0.6436 0.5597 0.092 Uiso 1 1 calc R U . . .
C16 C 0.3124(5) 0.6092(6) 0.7307(5) 0.046(2) Uani 1 1 d . . . . .
H16A H 0.2925 0.6574 0.7391 0.070 Uiso 1 1 calc R U . . .
H16B H 0.3514 0.6046 0.7650 0.070 Uiso 1 1 calc R U . . .
H16C H 0.2867 0.5650 0.7359 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3717(7) 0.6703(6) 0.6542(9) 0.074(4) Uani 1 1 d . . . . .
H17A H 0.3762 0.6764 0.6058 0.112 Uiso 1 1 calc R U . . .
H17B H 0.4101 0.6530 0.6846 0.112 Uiso 1 1 calc R U . . .
H17C H 0.3602 0.7200 0.6715 0.112 Uiso 1 1 calc R U . . .
S2 S 0.45779(9) 0.37067(14) 0.74423(10) 0.0411(5) Uani 1 1 d . . . . .
C18 C 0.5187(3) 0.3280(5) 0.7167(4) 0.0286(15) Uani 1 1 d . . . . .
C19 C 0.5519(3) 0.3665(4) 0.6761(4) 0.0230(13) Uani 1 1 d . . . . .
C20 C 0.6048(3) 0.3309(4) 0.6673(3) 0.0259(14) Uani 1 1 d . . . . .
C21 C 0.6238(3) 0.2610(4) 0.6985(4) 0.0254(14) Uani 1 1 d . . . . .
H21 H 0.6606 0.2393 0.6927 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5902(3) 0.2208(4) 0.7389(4) 0.0268(14) Uani 1 1 d . . . . .
C23 C 0.5374(3) 0.2554(4) 0.7472(4) 0.0277(14) Uani 1 1 d . . . . .
H23 H 0.5134 0.2297 0.7739 0.033 Uiso 1 1 calc R U . . .
O2 O 0.5323(2) 0.4354(3) 0.6438(3) 0.0285(11) Uani 1 1 d . . . . .
C24 C 0.5555(4) 0.5022(4) 0.6858(4) 0.0379(18) Uani 1 1 d . . . . .
H24A H 0.6002 0.5003 0.7002 0.046 Uiso 1 1 calc R U . . .
H24B H 0.5397 0.5040 0.7288 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5348(4) 0.5731(5) 0.6399(5) 0.0388(18) Uani 1 1 d . . . . .
H25A H 0.5529 0.5721 0.5985 0.047 Uiso 1 1 calc R U . . .
H25B H 0.4904 0.5718 0.6224 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5529(5) 0.6463(5) 0.6807(5) 0.043(2) Uani 1 1 d . . . . .
H26A H 0.5971 0.6460 0.7009 0.051 Uiso 1 1 calc R U . . .
H26B H 0.5327 0.6489 0.7203 0.051 Uiso 1 1 calc R U . . .
C27 C 0.5358(7) 0.7173(6) 0.6336(6) 0.064(3) Uani 1 1 d . . . . .
H27A H 0.5603 0.7182 0.5980 0.077 Uiso 1 1 calc R U . . .
H27B H 0.4928 0.7136 0.6082 0.077 Uiso 1 1 calc R U . . .
N3 N 0.5454(4) 0.7884(4) 0.6739(4) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.5136(5) 0.8507(6) 0.6459(7) 0.078(3) Uani 1 1 d . . . . .
C28 C 0.5325(9) 0.9067(7) 0.6961(9) 0.091(5) Uani 1 1 d . . . . .
H28 H 0.5180 0.9584 0.6916 0.110 Uiso 1 1 calc R U . . .
C29 C 0.5730(7) 0.8808(7) 0.7512(6) 0.068(3) Uani 1 1 d . . . . .
H29 H 0.5923 0.9085 0.7925 0.082 Uiso 1 1 calc R U . . .
C30 C 0.5809(7) 0.8048(7) 0.7355(6) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.6078 0.7696 0.7647 0.083 Uiso 1 1 calc R U . . .
C31 C 0.6135(3) 0.1425(4) 0.7741(5) 0.0332(16) Uani 1 1 d . . . . .
C32 C 0.6237(6) 0.0875(6) 0.7176(6) 0.056(3) Uani 1 1 d . . . . .
H32A H 0.6265 0.0344 0.7357 0.085 Uiso 1 1 calc R U . . .
H32B H 0.6614 0.1011 0.7045 0.085 Uiso 1 1 calc R U . . .
H32C H 0.5899 0.0914 0.6759 0.085 Uiso 1 1 calc R U . . .
C33 C 0.5677(4) 0.1061(5) 0.8094(5) 0.044(2) Uani 1 1 d . . . . .
H33A H 0.5283 0.1037 0.7756 0.066 Uiso 1 1 calc R U . . .
H33B H 0.5644 0.1375 0.8502 0.066 Uiso 1 1 calc R U . . .
H33C H 0.5808 0.0537 0.8251 0.066 Uiso 1 1 calc R U . . .
C34 C 0.6725(4) 0.1567(6) 0.8294(6) 0.054(3) Uani 1 1 d . . . . .
H34A H 0.6656 0.1950 0.8637 0.081 Uiso 1 1 calc R U . . .
H34B H 0.7032 0.1761 0.8061 0.081 Uiso 1 1 calc R U . . .
H34C H 0.6864 0.1081 0.8538 0.081 Uiso 1 1 calc R U . . .
S3 S 0.65656(8) 0.38004(12) 0.62700(9) 0.0311(4) Uani 1 1 d . . . . .
C35 C 0.6151(3) 0.4192(4) 0.5453(3) 0.0234(13) Uani 1 1 d . . . . .
C36 C 0.5733(3) 0.3767(5) 0.4955(4) 0.0287(15) Uani 1 1 d . . . . .
C37 C 0.5487(3) 0.4121(5) 0.4300(4) 0.0287(16) Uani 1 1 d . . . . .
C38 C 0.5671(3) 0.4846(5) 0.4141(4) 0.0340(17) Uani 1 1 d . . . . .
H38 H 0.5500 0.5067 0.3691 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6108(3) 0.5263(5) 0.4635(4) 0.0287(15) Uani 1 1 d . . . . .
C40 C 0.6336(3) 0.4925(5) 0.5288(4) 0.0283(15) Uani 1 1 d . . . . .
H40 H 0.6625 0.5200 0.5634 0.034 Uiso 1 1 calc R U . . .
O3 O 0.5547(3) 0.3047(3) 0.5108(3) 0.0392(13) Uani 1 1 d . . . . .
C41 C 0.5959(6) 0.2422(6) 0.5000(7) 0.065(3) Uani 1 1 d . . . . .
H41A H 0.6385 0.2576 0.5196 0.078 Uiso 1 1 calc R U . . .
H41B H 0.5903 0.2313 0.4490 0.078 Uiso 1 1 calc R U . . .
C42 C 0.5805(7) 0.1711(6) 0.5381(7) 0.079(4) Uani 1 1 d . . . . .
H42A H 0.6154 0.1352 0.5463 0.095 Uiso 1 1 calc R U . . .
H42B H 0.5751 0.1873 0.5849 0.095 Uiso 1 1 calc R U . . .
C43 C 0.5265(7) 0.1287(10) 0.5014(8) 0.085(4) Uani 1 1 d . . . . .
H43A H 0.4956 0.1663 0.4776 0.102 Uiso 1 1 calc R U . . .
H43B H 0.5100 0.1003 0.5368 0.102 Uiso 1 1 calc R U . . .
C44 C 0.5381(6) 0.0714(8) 0.4470(6) 0.068(3) Uani 1 1 d . . . . .
H44A H 0.5563 0.0993 0.4128 0.081 Uiso 1 1 calc R U . . .
H44B H 0.4990 0.0498 0.4206 0.081 Uiso 1 1 calc R U . . .
N5 N 0.5803(4) 0.0038(7) 0.4795(5) 0.070(3) Uani 1 1 d . . . . .
N6 N 0.5603(4) -0.0553(6) 0.5150(6) 0.066(3) Uani 1 1 d . . . . .
C45 C 0.6071(6) -0.1015(8) 0.5355(9) 0.077(4) Uani 1 1 d . . . . .
H45 H 0.6087 -0.1477 0.5622 0.093 Uiso 1 1 calc R U . . .
C46 C 0.6551(5) -0.0684(11) 0.5097(11) 0.093(5) Uani 1 1 d . . . . .
H46 H 0.6944 -0.0896 0.5157 0.112 Uiso 1 1 calc R U . . .
C47 C 0.6372(6) -0.0082(10) 0.4784(7) 0.072(4) Uani 1 1 d . . . . .
H47 H 0.6607 0.0248 0.4566 0.086 Uiso 1 1 calc R U . . .
C48 C 0.6304(4) 0.6067(5) 0.4444(4) 0.0372(18) Uani 1 1 d . . . . .
C49 C 0.5772(6) 0.6652(7) 0.4366(7) 0.064(3) Uani 1 1 d . . . . .
H49A H 0.5429 0.6474 0.3995 0.095 Uiso 1 1 calc R U . . .
H49B H 0.5902 0.7162 0.4239 0.095 Uiso 1 1 calc R U . . .
H49C H 0.5650 0.6689 0.4814 0.095 Uiso 1 1 calc R U . . .
C50 C 0.6861(7) 0.6371(10) 0.4983(8) 0.109(7) Uani 1 1 d . . . . .
H50A H 0.6777 0.6387 0.5453 0.164 Uiso 1 1 calc R U . . .
H50B H 0.6957 0.6894 0.4847 0.164 Uiso 1 1 calc R U . . .
H50C H 0.7205 0.6028 0.4992 0.164 Uiso 1 1 calc R U . . .
C51 C 0.6459(6) 0.6057(6) 0.3723(6) 0.055(3) Uani 1 1 d . . . . .
H51A H 0.6826 0.5752 0.3753 0.082 Uiso 1 1 calc R U . . .
H51B H 0.6524 0.6588 0.3581 0.082 Uiso 1 1 calc R U . . .
H51C H 0.6124 0.5824 0.3373 0.082 Uiso 1 1 calc R U . . .
S4 S 0.50265(9) 0.36036(15) 0.35922(10) 0.0425(5) Uani 1 1 d . . . . .
C52 C 0.4411(3) 0.3202(4) 0.3879(4) 0.0261(14) Uani 1 1 d . . . . .
C53 C 0.4084(3) 0.3596(4) 0.4276(4) 0.0285(15) Uani 1 1 d . . . . .
C54 C 0.3551(3) 0.3275(4) 0.4382(4) 0.0285(15) Uani 1 1 d . . . . .
C55 C 0.3354(3) 0.2556(4) 0.4078(4) 0.0299(15) Uani 1 1 d . . . . .
H55 H 0.2993 0.2339 0.4157 0.036 Uiso 1 1 calc R U . . .
C56 C 0.3671(3) 0.2150(4) 0.3663(4) 0.0258(14) Uani 1 1 d . . . . .
C57 C 0.4211(3) 0.2491(4) 0.3577(4) 0.0266(14) Uani 1 1 d . . . . .
H57 H 0.4444 0.2228 0.3306 0.032 Uiso 1 1 calc R U . . .
O4 O 0.4263(2) 0.4311(3) 0.4564(3) 0.0319(11) Uani 1 1 d . . . . .
C58 C 0.4045(5) 0.4953(5) 0.4108(5) 0.042(2) Uani 1 1 d . . . . .
H58A H 0.3604 0.4906 0.3913 0.050 Uiso 1 1 calc R U . . .
H58B H 0.4245 0.4965 0.3710 0.050 Uiso 1 1 calc R U . . .
C59 C 0.4184(4) 0.5674(5) 0.4535(4) 0.0349(17) Uani 1 1 d . . . . .
H59A H 0.4621 0.5695 0.4760 0.042 Uiso 1 1 calc R U . . .
H59B H 0.3961 0.5674 0.4913 0.042 Uiso 1 1 calc R U . . .
C60 C 0.4002(5) 0.6390(5) 0.4058(4) 0.0396(19) Uani 1 1 d . . . . .
H60A H 0.4254 0.6413 0.3709 0.048 Uiso 1 1 calc R U . . .
H60B H 0.3575 0.6337 0.3795 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4075(6) 0.7122(5) 0.4470(5) 0.055(3) Uani 1 1 d . . . . .
H61A H 0.3776 0.7139 0.4763 0.065 Uiso 1 1 calc R U . . .
H61B H 0.4484 0.7140 0.4789 0.065 Uiso 1 1 calc R U . . .
N7 N 0.3989(4) 0.7801(5) 0.3989(4) 0.0468(18) Uani 1 1 d . . . . .
N8 N 0.4384(4) 0.8396(4) 0.4115(5) 0.0472(18) Uani 1 1 d . . . . .
C62 C 0.4187(6) 0.8858(5) 0.3585(7) 0.056(3) Uani 1 1 d . . . . .
H62 H 0.4384 0.9328 0.3523 0.067 Uiso 1 1 calc R U . . .
C63 C 0.3683(6) 0.8617(7) 0.3132(7) 0.064(3) Uani 1 1 d . . . . .
H63 H 0.3459 0.8868 0.2718 0.077 Uiso 1 1 calc R U . . .
C64 C 0.3571(6) 0.7930(7) 0.3406(6) 0.062(3) Uani 1 1 d . . . . .
H64 H 0.3244 0.7594 0.3210 0.074 Uiso 1 1 calc R U . . .
C65 C 0.3435(3) 0.1379(4) 0.3337(4) 0.0316(16) Uani 1 1 d . . . . .
C66 C 0.3387(5) 0.0806(6) 0.3902(6) 0.052(2) Uani 1 1 d . . . . .
H66A H 0.3792 0.0676 0.4181 0.078 Uiso 1 1 calc R U . . .
H66B H 0.3186 0.0336 0.3681 0.078 Uiso 1 1 calc R U . . .
H66C H 0.3151 0.1033 0.4211 0.078 Uiso 1 1 calc R U . . .
C67 C 0.3838(4) 0.1038(5) 0.2891(5) 0.043(2) Uani 1 1 d . . . . .
H67A H 0.4223 0.0875 0.3200 0.064 Uiso 1 1 calc R U . . .
H67B H 0.3913 0.1430 0.2559 0.064 Uiso 1 1 calc R U . . .
H67C H 0.3637 0.0590 0.2628 0.064 Uiso 1 1 calc R U . . .
C68 C 0.2809(4) 0.1505(5) 0.2845(5) 0.045(2) Uani 1 1 d . . . . .
H68A H 0.2665 0.1019 0.2603 0.067 Uiso 1 1 calc R U . . .
H68B H 0.2834 0.1903 0.2495 0.067 Uiso 1 1 calc R U . . .
H68C H 0.2526 0.1673 0.3123 0.067 Uiso 1 1 calc R U . . .
B1 B 0.7249(8) 0.1541(14) 0.3930(8) 0.091(6) Uani 1 1 d . . . . .
F1 F 0.6695(4) 0.1590(7) 0.4045(7) 0.121(4) Uani 1 1 d . . . . .
F2 F 0.7620(8) 0.2096(14) 0.4458(6) 0.232(11) Uani 1 1 d . . . . .
F3 F 0.7300(4) 0.1893(6) 0.3343(4) 0.097(3) Uani 1 1 d . . . . .
F4 F 0.7469(10) 0.0899(10) 0.4045(16) 0.255(14) Uani 1 1 d . . . . .
O5 O 0.2370(6) 0.0737(9) 0.6911(18) 0.255(17) Uani 1 1 d . . . . .
O6 O 0.6990(7) 0.4029(11) 0.3328(18) 0.265(18) Uani 1 1 d . . . . .
O7 O 0.7295(9) 0.175(3) 0.1796(10) 0.135(3) Uani 1 1 d . . . . .


_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 N6 2.241(8) . ?
Ag1 N2 2.267(9) . ?
Ag1 N8 2.412(8) 1_545 ?
Ag1 N4 2.465(13) 1_545 ?
S1 C54 1.771(7) . ?
S1 C1 1.775(8) . ?
C1 C6 1.382(10) . ?
C1 C2 1.391(11) . ?
C2 O1 1.363(9) . ?
C2 C3 1.391(11) . ?
C3 C4 1.403(11) . ?
C3 S2 1.773(8) . ?
C4 C5 1.389(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(10) . ?
C5 C14 1.537(10) . ?
C6 H6 0.9500 . ?
O1 C7 1.412(13) . ?
C7 C8 1.479(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.503(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.512(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.369(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1 N2 1.326(13) . ?
N1 C13 1.367(15) . ?
N2 C11 1.302(18) . ?
C11 C12 1.402(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.496(12) . ?
C14 C16 1.536(12) . ?
C14 C17 1.537(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S2 C18 1.765(7) . ?
C18 C19 1.387(10) . ?
C18 C23 1.409(10) . ?
C19 O2 1.370(8) . ?
C19 C20 1.402(9) . ?
C20 C21 1.374(10) . ?
C20 S3 1.780(7) . ?
C21 C22 1.404(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(10) . ?
C22 C31 1.552(10) . ?
C23 H23 0.9500 . ?
O2 C24 1.442(10) . ?
C24 C25 1.523(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.497(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.526(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 N3 1.447(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N3 C30 1.309(15) . ?
N3 N4 1.339(14) . ?
N4 C28 1.369(17) . ?
N4 Ag1 2.465(13) 1_565 ?
C28 C29 1.32(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.515(14) . ?
C31 C33 1.518(12) . ?
C31 C34 1.529(12) . ?
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 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S3 C35 1.780(7) . ?
C35 C40 1.396(10) . ?
C35 C36 1.396(10) . ?
C36 O3 1.369(10) . ?
C36 C37 1.406(11) . ?
C37 C38 1.379(11) . ?
C37 S4 1.765(7) . ?
C38 C39 1.409(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(10) . ?
C39 C48 1.530(11) . ?
C40 H40 0.9500 . ?
O3 C41 1.479(13) . ?
C41 C42 1.520(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.465(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.52(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N5 1.550(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
N5 C47 1.318(16) . ?
N5 N6 1.370(15) . ?
N6 C45 1.317(17) . ?
C45 C46 1.43(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.22(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C51 1.529(13) . ?
C48 C50 1.536(13) . ?
C48 C49 1.559(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
S4 C52 1.772(7) . ?
C52 C53 1.375(11) . ?
C52 C57 1.392(10) . ?
C53 O4 1.378(9) . ?
C53 C54 1.394(10) . ?
C54 C55 1.403(10) . ?
C55 C56 1.395(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.410(10) . ?
C56 C65 1.517(10) . ?
C57 H57 0.9500 . ?
O4 C58 1.435(10) . ?
C58 C59 1.489(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.544(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.485(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 N7 1.485(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N7 C64 1.316(14) . ?
N7 N8 1.350(11) . ?
N8 C62 1.299(14) . ?
N8 Ag1 2.412(8) 1_565 ?
C62 C63 1.337(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.352(16) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.503(13) . ?
C65 C67 1.526(12) . ?
C65 C68 1.535(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
B1 F4 1.22(2) . ?
B1 F3 1.325(17) . ?
B1 F1 1.336(18) . ?
B1 F2 1.51(3) . ?

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
N6 Ag1 N2 151.7(4) . . ?
N6 Ag1 N8 98.4(3) . 1_545 ?
N2 Ag1 N8 95.1(3) . 1_545 ?
N6 Ag1 N4 92.5(4) . 1_545 ?
N2 Ag1 N4 95.9(4) . 1_545 ?
N8 Ag1 N4 133.8(3) 1_545 1_545 ?
C54 S1 C1 109.4(3) . . ?
C6 C1 C2 120.8(7) . . ?
C6 C1 S1 115.8(6) . . ?
C2 C1 S1 123.1(6) . . ?
O1 C2 C1 123.3(7) . . ?
O1 C2 C3 118.2(7) . . ?
C1 C2 C3 118.4(7) . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 S2 123.2(6) . . ?
C4 C3 S2 115.8(6) . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 117.1(7) . . ?
C4 C5 C14 119.7(7) . . ?
C6 C5 C14 123.3(6) . . ?
C1 C6 C5 121.8(7) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C2 O1 C7 114.3(7) . . ?
O1 C7 C8 109.5(10) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C9 113.5(10) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 112.8(10) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N1 C10 C9 113.5(10) . . ?
N1 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 N1 C13 109.7(9) . . ?
N2 N1 C10 121.3(10) . . ?
C13 N1 C10 128.9(11) . . ?
C11 N2 N1 107.4(10) . . ?
C11 N2 Ag1 123.1(8) . . ?
N1 N2 Ag1 125.6(7) . . ?
N2 C11 C12 111.3(14) . . ?
N2 C11 H11 124.4 . . ?
C12 C11 H11 124.4 . . ?
C13 C12 C11 103.7(12) . . ?
C13 C12 H12 128.1 . . ?
C11 C12 H12 128.1 . . ?
C12 C13 N1 107.8(10) . . ?
C12 C13 H13 126.1 . . ?
N1 C13 H13 126.1 . . ?
C15 C14 C16 107.3(8) . . ?
C15 C14 C17 111.1(10) . . ?
C16 C14 C17 107.3(9) . . ?
C15 C14 C5 111.9(7) . . ?
C16 C14 C5 110.9(7) . . ?
C17 C14 C5 108.2(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 S2 C3 109.0(3) . . ?
C19 C18 C23 121.1(6) . . ?
C19 C18 S2 123.2(6) . . ?
C23 C18 S2 115.1(5) . . ?
O2 C19 C18 121.1(6) . . ?
O2 C19 C20 121.4(6) . . ?
C18 C19 C20 117.5(6) . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 S3 116.3(5) . . ?
C19 C20 S3 121.7(5) . . ?
C20 C21 C22 121.8(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 117.1(6) . . ?
C23 C22 C31 122.6(6) . . ?
C21 C22 C31 120.3(6) . . ?
C22 C23 C18 121.1(7) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C19 O2 C24 113.5(6) . . ?
O2 C24 C25 106.9(6) . . ?
O2 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
O2 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
C26 C25 C24 111.1(7) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.1(8) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
N3 C27 C26 111.9(9) . . ?
N3 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
N3 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C30 N3 N4 110.9(9) . . ?
C30 N3 C27 131.5(10) . . ?
N4 N3 C27 117.7(10) . . ?
N3 N4 C28 103.2(11) . . ?
N3 N4 Ag1 136.0(8) . 1_565 ?
C28 N4 Ag1 114.8(10) . 1_565 ?
C29 C28 N4 112.5(11) . . ?
C29 C28 H28 123.7 . . ?
N4 C28 H28 123.7 . . ?
C28 C29 C30 104.3(11) . . ?
C28 C29 H29 127.8 . . ?
C30 C29 H29 127.8 . . ?
N3 C30 C29 109.0(11) . . ?
N3 C30 H30 125.5 . . ?
C29 C30 H30 125.5 . . ?
C32 C31 C33 108.1(8) . . ?
C32 C31 C34 110.6(8) . . ?
C33 C31 C34 109.4(8) . . ?
C32 C31 C22 108.7(7) . . ?
C33 C31 C22 111.2(6) . . ?
C34 C31 C22 108.8(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 S3 C35 108.0(3) . . ?
C40 C35 C36 120.7(6) . . ?
C40 C35 S3 115.2(5) . . ?
C36 C35 S3 123.4(6) . . ?
O3 C36 C35 121.4(7) . . ?
O3 C36 C37 121.0(7) . . ?
C35 C36 C37 117.5(7) . . ?
C38 C37 C36 121.5(6) . . ?
C38 C37 S4 116.0(6) . . ?
C36 C37 S4 121.6(6) . . ?
C37 C38 C39 120.9(7) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 117.6(7) . . ?
C40 C39 C48 122.6(6) . . ?
C38 C39 C48 119.8(7) . . ?
C39 C40 C35 121.8(6) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
C36 O3 C41 113.1(7) . . ?
O3 C41 C42 107.0(10) . . ?
O3 C41 H41A 110.3 . . ?
C42 C41 H41A 110.3 . . ?
O3 C41 H41B 110.3 . . ?
C42 C41 H41B 110.3 . . ?
H41A C41 H41B 108.6 . . ?
C43 C42 C41 115.5(11) . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 113.6(13) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 N5 113.5(10) . . ?
C43 C44 H44A 108.9 . . ?
N5 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
N5 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C47 N5 N6 109.8(13) . . ?
C47 N5 C44 129.0(12) . . ?
N6 N5 C44 121.2(9) . . ?
C45 N6 N5 105.1(10) . . ?
C45 N6 Ag1 117.0(9) . . ?
N5 N6 Ag1 136.5(9) . . ?
N6 C45 C46 106.5(13) . . ?
N6 C45 H45 126.8 . . ?
C46 C45 H45 126.8 . . ?
C47 C46 C45 108.9(12) . . ?
C47 C46 H46 125.6 . . ?
C45 C46 H46 125.6 . . ?
C46 C47 N5 109.7(13) . . ?
C46 C47 H47 125.1 . . ?
N5 C47 H47 125.1 . . ?
C51 C48 C39 111.0(7) . . ?
C51 C48 C50 107.3(10) . . ?
C39 C48 C50 112.7(8) . . ?
C51 C48 C49 105.2(8) . . ?
C39 C48 C49 110.3(7) . . ?
C50 C48 C49 110.0(11) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C37 S4 C52 108.6(3) . . ?
C53 C52 C57 120.5(6) . . ?
C53 C52 S4 124.1(6) . . ?
C57 C52 S4 114.6(6) . . ?
C52 C53 O4 121.6(7) . . ?
C52 C53 C54 119.7(7) . . ?
O4 C53 C54 118.7(7) . . ?
C53 C54 C55 119.4(7) . . ?
C53 C54 S1 123.3(6) . . ?
C55 C54 S1 116.5(5) . . ?
C56 C55 C54 122.2(6) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C55 C56 C57 116.5(6) . . ?
C55 C56 C65 120.3(6) . . ?
C57 C56 C65 123.2(6) . . ?
C52 C57 C56 121.7(7) . . ?
C52 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C53 O4 C58 114.6(6) . . ?
O4 C58 C59 107.7(7) . . ?
O4 C58 H58A 110.2 . . ?
C59 C58 H58A 110.2 . . ?
O4 C58 H58B 110.2 . . ?
C59 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
C58 C59 C60 110.0(7) . . ?
C58 C59 H59A 109.7 . . ?
C60 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
C60 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
C61 C60 C59 112.1(7) . . ?
C61 C60 H60A 109.2 . . ?
C59 C60 H60A 109.2 . . ?
C61 C60 H60B 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
N7 C61 C60 110.5(8) . . ?
N7 C61 H61A 109.5 . . ?
C60 C61 H61A 109.5 . . ?
N7 C61 H61B 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C64 N7 N8 110.0(8) . . ?
C64 N7 C61 129.7(9) . . ?
N8 N7 C61 120.3(8) . . ?
C62 N8 N7 103.5(9) . . ?
C62 N8 Ag1 116.2(7) . 1_565 ?
N7 N8 Ag1 122.8(6) . 1_565 ?
N8 C62 C63 114.5(9) . . ?
N8 C62 H62 122.8 . . ?
C63 C62 H62 122.8 . . ?
C62 C63 C64 103.0(10) . . ?
C62 C63 H63 128.5 . . ?
C64 C63 H63 128.5 . . ?
N7 C64 C63 108.9(10) . . ?
N7 C64 H64 125.5 . . ?
C63 C64 H64 125.5 . . ?
C66 C65 C56 110.6(7) . . ?
C66 C65 C67 108.8(7) . . ?
C56 C65 C67 112.1(7) . . ?
C66 C65 C68 109.3(8) . . ?
C56 C65 C68 108.7(6) . . ?
C67 C65 C68 107.2(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
F4 B1 F3 117.4(19) . . ?
F4 B1 F1 113.1(19) . . ?
F3 B1 F1 113.3(13) . . ?
F4 B1 F2 108(2) . . ?
F3 B1 F2 98.5(16) . . ?
F1 B1 F2 104.2(17) . . ?

_refine_diff_density_max         2.163
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.124


