# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2152740'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.9134(19)
_cell_length_b                   17.617(3)
_cell_length_c                   23.058(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.416(5)
_cell_angle_gamma                90
_cell_volume                     4809.3(13)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C120 H120 Ag12 Cl24 N24 O24 P12 S12 
# Dc =      1.79 Fooo =   2544.00 Mu =     18.17 M =   5184.18
# Found Formula = C169 H150 Ag4 Cl14 N12 O4 P8 S8 
# Dc =      1.33 FOOO =   1954.00 Mu =      8.00 M =   3845.25

_chemical_formula_sum            'C169 H150 Ag4 Cl14 N12 O4 P8 S8'
_chemical_formula_moiety         'C169 H150 Ag4 Cl14 N12 O4 P8 S8'
_chemical_compound_source        ?
_chemical_formula_weight         3845.25


_cell_measurement_reflns_used    219
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.160
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_max          0.230

_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1954
_exptl_absorpt_coefficient_mu    0.800

# Sheldrick geometric approximatio 0.87 0.88 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            52787
_reflns_number_total             9153
_diffrn_reflns_av_R_equivalents  0.026
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9153 
# Theoretical number of reflections is about 18321 


_diffrn_reflns_theta_min         1.458
_diffrn_reflns_theta_max         25.722
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        25.722
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   3.34
_oxford_diffrn_Wilson_scale      549.94

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.13
_refine_diff_density_max         1.54


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     7
_refine_ls_number_parameters     493
_oxford_refine_ls_R_factor_ref   0.0498
_refine_ls_wR_factor_ref         0.1234
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0008430
_refine_ls_shift/su_mean         0.0000266


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9119
_refine_ls_R_factor_all          0.0769
_refine_ls_wR_factor_all         0.1283

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5798
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_gt          0.1234

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 5.15 6.88 2.37 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ag1 Ag 0.17984(3) 0.44865(2) 0.181200(18) 0.0441 1.0000 Uani . . . . . .
P1 P 0.15297(11) 0.30884(7) 0.19746(6) 0.0420 1.0000 Uani . . . . . .
P2 P 0.29739(10) 0.47156(7) 0.10158(6) 0.0376 1.0000 Uani . . . . . .
S1 S -0.03056(11) 0.49773(9) 0.17942(6) 0.0537 1.0000 Uani . . . . . .
S2 S -0.16140(13) 0.46256(11) 0.28144(7) 0.0641 1.0000 Uani . . . . . .
Cl1 Cl 0.27593(11) 0.52600(9) 0.26987(6) 0.0547 1.0000 Uani . . . . . .
Cl2 Cl 0.2748(5) 0.5512(3) 0.4514(2) 0.1095(14) 0.5000 Uiso D . . . 1 .
Cl3 Cl 0.3155(4) 0.4258(3) 0.4949(2) 0.1077(15) 0.5000 Uiso D . . . 1 .
Cl4 Cl 0.0945(4) 0.4780(3) 0.4861(2) 0.0963(12) 0.5000 Uiso D . . . 1 .
Cl5 Cl 0.6534(4) 0.3931(3) 0.3783(2) 0.1000(13) 0.5000 Uiso D . . . . .
Cl6 Cl 0.4329(4) 0.3655(3) 0.3359(2) 0.0970(12) 0.5000 Uiso D U . . . .
N1 N 0.0315(4) 0.5163(3) 0.2937(2) 0.0607 1.0000 Uani . . . . . .
N2 N 0.0074(4) 0.5089(3) 0.3503(2) 0.0637 1.0000 Uani . . . . . .
N3 N -0.1386(5) 0.4665(4) 0.3995(2) 0.0742 1.0000 Uani . . . . . .
C1 C -0.0427(5) 0.4948(4) 0.2513(3) 0.0548 1.0000 Uani . . . . . .
C2 C -0.0914(5) 0.4822(4) 0.3515(3) 0.0663 1.0000 Uani . . . . . .
C3 C 0.0769(5) 0.2668(3) 0.1340(3) 0.0507 1.0000 Uani . . . . . .
C4 C 0.1014(6) 0.1969(4) 0.1106(3) 0.0650 1.0000 Uani . . . . . .
C5 C 0.0377(6) 0.1715(4) 0.0598(3) 0.0732 1.0000 Uani . . . . . .
C6 C -0.0525(6) 0.2114(4) 0.0325(3) 0.0695 1.0000 Uani . . . . . .
C7 C -0.0786(6) 0.2803(4) 0.0576(3) 0.0701 1.0000 Uani . . . . . .
C8 C -0.0123(5) 0.3094(4) 0.1049(3) 0.0605 1.0000 Uani . . . . . .
C9 C 0.0722(4) 0.2833(3) 0.2575(2) 0.0445 1.0000 Uani . . . . . .
C10 C -0.0069(4) 0.2229(3) 0.2530(3) 0.0501 1.0000 Uani . . . . . .
C11 C -0.0642(4) 0.2084(3) 0.3016(3) 0.0503 1.0000 Uani . . . . . .
C12 C -0.0459(5) 0.2493(3) 0.3503(3) 0.0548 1.0000 Uani . . . . . .
C13 C 0.0317(5) 0.3072(3) 0.3539(3) 0.0523 1.0000 Uani . . . . . .
C14 C 0.0895(5) 0.3254(3) 0.3081(2) 0.0480 1.0000 Uani . . . . . .
C15 C 0.2778(4) 0.2501(3) 0.2136(2) 0.0427 1.0000 Uani . . . . . .
C16 C 0.2855(5) 0.1904(3) 0.2544(2) 0.0474 1.0000 Uani . . . . . .
C17 C 0.3848(5) 0.1535(3) 0.2685(2) 0.0503 1.0000 Uani . . . . . .
C18 C 0.4820(4) 0.1728(3) 0.2448(2) 0.0463 1.0000 Uani . . . . . .
C19 C 0.4787(4) 0.2305(3) 0.2026(2) 0.0433 1.0000 Uani . . . . . .
C20 C 0.3775(4) 0.2661(3) 0.1878(2) 0.0403 1.0000 Uani . . . . . .
C21 C 0.5799(4) 0.2543(3) 0.1731(3) 0.0468 1.0000 Uani . . . . . .
C22 C 0.5795(5) 0.2057(3) 0.1171(3) 0.0593 1.0000 Uani . . . . . .
C23 C 0.6934(5) 0.2404(4) 0.2120(3) 0.0612 1.0000 Uani . . . . . .
C24 C 0.4606(4) 0.3670(3) 0.1412(2) 0.0385 1.0000 Uani . . . . . .
C25 C 0.5690(4) 0.3355(3) 0.1552(2) 0.0416 1.0000 Uani . . . . . .
C26 C 0.6435(4) 0.4567(3) 0.1314(2) 0.0438 1.0000 Uani . . . . . .
C27 C 0.5346(4) 0.4853(3) 0.1162(2) 0.0387 1.0000 Uani . . . . . .
C28 C 0.4428(4) 0.4404(3) 0.1199(2) 0.0382 1.0000 Uani . . . . . .
C29 C 0.2552(4) 0.4237(3) 0.0329(2) 0.0423 1.0000 Uani . . . . . .
C30 C 0.3312(5) 0.3877(3) 0.0006(3) 0.0510 1.0000 Uani . . . . . .
C31 C 0.2962(6) 0.3548(3) -0.0535(3) 0.0575 1.0000 Uani . . . . . .
C32 C 0.1840(5) 0.3577(4) -0.0752(3) 0.0602 1.0000 Uani . . . . . .
C33 C 0.1084(5) 0.3947(4) -0.0434(3) 0.0646 1.0000 Uani . . . . . .
C34 C 0.1431(5) 0.4265(3) 0.0108(3) 0.0540 1.0000 Uani . . . . . .
C35 C 0.3166(4) 0.5698(3) 0.0796(2) 0.0387 1.0000 Uani . . . . . .
C36 C 0.3461(5) 0.5908(3) 0.0238(2) 0.0460 1.0000 Uani . . . . . .
C37 C 0.3644(5) 0.6648(3) 0.0113(2) 0.0488 1.0000 Uani . . . . . .
C38 C 0.3551(4) 0.7195(3) 0.0522(2) 0.0467 1.0000 Uani . . . . . .
C39 C 0.3281(5) 0.7034(3) 0.1078(2) 0.0494 1.0000 Uani . . . . . .
C40 C 0.3106(4) 0.6258(3) 0.1205(2) 0.0444 1.0000 Uani . . . . . .
C41 C 0.2084(5) 0.4644(3) 0.4500(3) 0.0719 0.7500 Uani D . . . 1 .
C42 C 0.5264(6) 0.4339(4) 0.3601(7) 0.086(2) 0.5000 Uiso D U . . . .
C43 C 0.6602(4) 0.3848(3) 0.1499(2) 0.0432 1.0000 Uani . . . . . .
O1 O 0.3676(3) 0.32392(19) 0.14647(15) 0.0397 1.0000 Uani . . . . . .
H11 H 0.0948 0.5356 0.2865 0.0720 1.0000 Uiso R . . . . .
H31 H -0.2060 0.4485 0.3979 0.0937 1.0000 Uiso R . . . . .
H32 H -0.1004 0.4751 0.4327 0.0937 1.0000 Uiso R . . . . .
H41 H 0.1595 0.1670 0.1297 0.0801 1.0000 Uiso R . . . . .
H51 H 0.0569 0.1258 0.0432 0.0929 1.0000 Uiso R . . . . .
H61 H -0.0940 0.1933 -0.0015 0.0850 1.0000 Uiso R . . . . .
H71 H -0.1411 0.3073 0.0412 0.0891 1.0000 Uiso R . . . . .
H81 H -0.0289 0.3573 0.1187 0.0739 1.0000 Uiso R . . . . .
H101 H -0.0202 0.1939 0.2190 0.0590 1.0000 Uiso R . . . . .
H111 H -0.1173 0.1695 0.2997 0.0619 1.0000 Uiso R . . . . .
H121 H -0.0854 0.2379 0.3819 0.0681 1.0000 Uiso R . . . . .
H131 H 0.0458 0.3351 0.3887 0.0649 1.0000 Uiso R . . . . .
H141 H 0.1401 0.3658 0.3113 0.0592 1.0000 Uiso R . . . . .
H161 H 0.2218 0.1760 0.2718 0.0572 1.0000 Uiso R . . . . .
H171 H 0.3869 0.1134 0.2944 0.0620 1.0000 Uiso R . . . . .
H181 H 0.5502 0.1485 0.2570 0.0570 1.0000 Uiso R . . . . .
H221 H 0.5848 0.1536 0.1278 0.0748 1.0000 Uiso R . . . . .
H222 H 0.5116 0.2141 0.0922 0.0748 1.0000 Uiso R . . . . .
H223 H 0.6423 0.2192 0.0973 0.0748 1.0000 Uiso R . . . . .
H231 H 0.7004 0.1878 0.2207 0.0768 1.0000 Uiso R . . . . .
H232 H 0.7549 0.2561 0.1920 0.0768 1.0000 Uiso R . . . . .
H233 H 0.6938 0.2684 0.2472 0.0768 1.0000 Uiso R . . . . .
H261 H 0.7053 0.4882 0.1282 0.0517 1.0000 Uiso R . . . . .
H271 H 0.5244 0.5350 0.1032 0.0460 1.0000 Uiso R . . . . .
H301 H 0.4074 0.3851 0.0155 0.0611 1.0000 Uiso R . . . . .
H311 H 0.3477 0.3310 -0.0748 0.0699 1.0000 Uiso R . . . . .
H321 H 0.1582 0.3354 -0.1113 0.0739 1.0000 Uiso R . . . . .
H331 H 0.0329 0.3984 -0.0587 0.0809 1.0000 Uiso R . . . . .
H341 H 0.0906 0.4488 0.0322 0.0671 1.0000 Uiso R . . . . .
H361 H 0.3504 0.5538 -0.0044 0.0551 1.0000 Uiso R . . . . .
H371 H 0.3838 0.6781 -0.0255 0.0591 1.0000 Uiso R . . . . .
H381 H 0.3687 0.7698 0.0428 0.0572 1.0000 Uiso R . . . . .
H391 H 0.3233 0.7410 0.1356 0.0602 1.0000 Uiso R . . . . .
H401 H 0.2944 0.6125 0.1574 0.0540 1.0000 Uiso R . . . . .
H411 H 0.1724 0.4118 0.4426 0.0620 0.7500 Uiso R . . . 1 .
H412 H 0.1727 0.4946 0.4235 0.0616 0.7500 Uiso R . . . 1 .
H421 H 0.5019 0.4603 0.3924 0.1308 0.5000 Uiso R . . . . .
H422 H 0.5329 0.4686 0.3291 0.1308 0.5000 Uiso R . . . . .
H431 H 0.7333 0.3673 0.1592 0.0509 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07887(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 . P1 . 2.5173(14) yes
Ag1 . P2 . 2.4635(13) yes
Ag1 . S1 . 2.6476(14) yes
Ag1 . Cl1 . 2.6124(15) yes
P1 . C3 . 1.792(6) yes
P1 . C9 . 1.828(5) yes
P1 . C15 . 1.816(5) yes
P2 . C28 . 1.821(5) yes
P2 . C29 . 1.814(5) yes
P2 . C35 . 1.824(5) yes
S1 . C1 . 1.679(6) yes
S2 . C1 . 1.740(6) yes
S2 . C2 . 1.768(7) yes
Cl2 . Cl3 . 2.451(7) yes
Cl2 . C41 . 1.720(5) yes
Cl2 . H412 . 1.647 no
Cl3 . C41 . 1.693(5) yes
Cl4 . C41 . 1.685(5) yes
Cl5 . C42 . 1.686(5) yes
Cl6 . C42 . 1.695(5) yes
N1 . N2 . 1.374(7) yes
N1 . C1 . 1.300(8) yes
N1 . H11 . 0.860 no
N2 . C2 . 1.271(8) yes
N3 . C2 . 1.325(8) yes
N3 . H31 . 0.860 no
N3 . H32 . 0.860 no
C3 . C4 . 1.388(8) yes
C3 . C8 . 1.410(8) yes
C4 . C5 . 1.397(9) yes
C4 . H41 . 0.940 no
C5 . C6 . 1.376(10) yes
C5 . H51 . 0.931 no
C6 . C7 . 1.394(10) yes
C6 . H61 . 0.934 no
C7 . C8 . 1.372(9) yes
C7 . H71 . 0.929 no
C8 . H81 . 0.930 no
C9 . C10 . 1.418(7) yes
C9 . C14 . 1.379(8) yes
C10 . C11 . 1.400(8) yes
C10 . H101 . 0.935 no
C11 . C12 . 1.332(8) yes
C11 . H111 . 0.930 no
C12 . C13 . 1.373(8) yes
C12 . H121 . 0.931 no
C13 . C14 . 1.361(8) yes
C13 . H131 . 0.940 no
C14 . H141 . 0.931 no
C15 . C16 . 1.408(7) yes
C15 . C20 . 1.414(7) yes
C16 . C17 . 1.358(7) yes
C16 . H161 . 0.931 no
C17 . C18 . 1.376(7) yes
C17 . H171 . 0.924 no
C18 . C19 . 1.404(7) yes
C18 . H181 . 0.935 no
C19 . C20 . 1.369(7) yes
C19 . C21 . 1.509(7) yes
C20 . O1 . 1.390(6) yes
C21 . C22 . 1.549(8) yes
C21 . C23 . 1.556(8) yes
C21 . C25 . 1.490(7) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . C25 . 1.410(7) yes
C24 . C28 . 1.391(7) yes
C24 . O1 . 1.359(6) yes
C25 . C43 . 1.407(7) yes
C26 . C27 . 1.399(7) yes
C26 . C43 . 1.344(7) yes
C26 . H261 . 0.930 no
C27 . C28 . 1.360(7) yes
C27 . H271 . 0.929 no
C29 . C30 . 1.390(7) yes
C29 . C34 . 1.375(8) yes
C30 . C31 . 1.396(8) yes
C30 . H301 . 0.935 no
C31 . C32 . 1.376(9) yes
C31 . H311 . 0.926 no
C32 . C33 . 1.388(9) yes
C32 . H321 . 0.938 no
C33 . C34 . 1.389(9) yes
C33 . H331 . 0.931 no
C34 . H341 . 0.927 no
C35 . C36 . 1.421(7) yes
C35 . C40 . 1.372(7) yes
C36 . C37 . 1.358(7) yes
C36 . H361 . 0.926 no
C37 . C38 . 1.360(8) yes
C37 . H371 . 0.934 no
C38 . C39 . 1.386(8) yes
C38 . H381 . 0.931 no
C39 . C40 . 1.418(7) yes
C39 . H391 . 0.928 no
C40 . H401 . 0.924 no
C41 . H411 . 1.027 no
C41 . H412 . 0.883 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . H431 . 0.927 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Ag1 . P2 . 111.32(5) yes
P1 . Ag1 . S1 . 100.72(5) yes
P2 . Ag1 . S1 . 123.44(5) yes
P1 . Ag1 . Cl1 . 116.47(5) yes
P2 . Ag1 . Cl1 . 105.18(5) yes
S1 . Ag1 . Cl1 . 99.97(5) yes
Ag1 . P1 . C3 . 110.13(19) yes
Ag1 . P1 . C9 . 116.10(18) yes
C3 . P1 . C9 . 104.8(3) yes
Ag1 . P1 . C15 . 118.25(17) yes
C3 . P1 . C15 . 105.0(3) yes
C9 . P1 . C15 . 101.1(2) yes
Ag1 . P2 . C28 . 112.52(16) yes
Ag1 . P2 . C29 . 116.68(17) yes
C28 . P2 . C29 . 103.1(2) yes
Ag1 . P2 . C35 . 117.48(16) yes
C28 . P2 . C35 . 101.8(2) yes
C29 . P2 . C35 . 103.3(2) yes
Ag1 . S1 . C1 . 99.2(2) yes
C1 . S2 . C2 . 88.9(3) yes
Cl3 . Cl2 . C41 . 43.6(2) yes
Cl3 . Cl2 . H412 . 73.6 no
C41 . Cl2 . H412 . 30.3 no
Cl2 . Cl3 . C41 . 44.5(2) yes
N2 . N1 . C1 . 119.4(5) yes
N2 . N1 . H11 . 120.2 no
C1 . N1 . H11 . 120.4 no
N1 . N2 . C2 . 110.4(5) yes
C2 . N3 . H31 . 121.6 no
C2 . N3 . H32 . 118.4 no
H31 . N3 . H32 . 120.0 no
S2 . C1 . S1 . 124.6(4) yes
S2 . C1 . N1 . 108.0(4) yes
S1 . C1 . N1 . 127.4(5) yes
S2 . C2 . N3 . 121.4(5) yes
S2 . C2 . N2 . 113.4(5) yes
N3 . C2 . N2 . 125.2(6) yes
P1 . C3 . C4 . 125.1(5) yes
P1 . C3 . C8 . 117.0(4) yes
C4 . C3 . C8 . 117.8(6) yes
C3 . C4 . C5 . 119.5(6) yes
C3 . C4 . H41 . 119.4 no
C5 . C4 . H41 . 121.0 no
C4 . C5 . C6 . 122.9(7) yes
C4 . C5 . H51 . 119.0 no
C6 . C5 . H51 . 118.0 no
C5 . C6 . C7 . 116.9(6) yes
C5 . C6 . H61 . 121.4 no
C7 . C6 . H61 . 121.7 no
C6 . C7 . C8 . 121.4(6) yes
C6 . C7 . H71 . 118.8 no
C8 . C7 . H71 . 119.8 no
C3 . C8 . C7 . 121.0(6) yes
C3 . C8 . H81 . 119.9 no
C7 . C8 . H81 . 119.1 no
P1 . C9 . C10 . 122.1(4) yes
P1 . C9 . C14 . 117.9(4) yes
C10 . C9 . C14 . 120.0(5) yes
C9 . C10 . C11 . 117.3(6) yes
C9 . C10 . H101 . 121.4 no
C11 . C10 . H101 . 121.3 no
C10 . C11 . C12 . 121.9(5) yes
C10 . C11 . H111 . 119.0 no
C12 . C11 . H111 . 119.1 no
C11 . C12 . C13 . 119.9(5) yes
C11 . C12 . H121 . 119.5 no
C13 . C12 . H121 . 120.6 no
C12 . C13 . C14 . 121.6(6) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 118.8 no
C9 . C14 . C13 . 119.3(5) yes
C9 . C14 . H141 . 120.7 no
C13 . C14 . H141 . 120.0 no
P1 . C15 . C16 . 123.6(4) yes
P1 . C15 . C20 . 120.4(4) yes
C16 . C15 . C20 . 115.9(5) yes
C15 . C16 . C17 . 120.5(5) yes
C15 . C16 . H161 . 119.7 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 122.4(5) yes
C16 . C17 . H171 . 118.7 no
C18 . C17 . H171 . 118.9 no
C17 . C18 . C19 . 119.6(5) yes
C17 . C18 . H181 . 120.6 no
C19 . C18 . H181 . 119.8 no
C18 . C19 . C20 . 117.4(5) yes
C18 . C19 . C21 . 123.5(4) yes
C20 . C19 . C21 . 119.1(4) yes
C15 . C20 . C19 . 124.1(5) yes
C15 . C20 . O1 . 115.1(4) yes
C19 . C20 . O1 . 120.8(4) yes
C19 . C21 . C22 . 107.0(5) yes
C19 . C21 . C23 . 112.5(5) yes
C22 . C21 . C23 . 108.3(5) yes
C19 . C21 . C25 . 110.1(4) yes
C22 . C21 . C25 . 107.9(5) yes
C23 . C21 . C25 . 110.8(5) yes
C21 . C22 . H221 . 109.0 no
C21 . C22 . H222 . 109.9 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C21 . C23 . H231 . 109.1 no
C21 . C23 . H232 . 110.0 no
H231 . C23 . H232 . 109.5 no
C21 . C23 . H233 . 109.3 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C25 . C24 . C28 . 123.1(4) yes
C25 . C24 . O1 . 119.6(4) yes
C28 . C24 . O1 . 117.2(4) yes
C21 . C25 . C24 . 119.4(4) yes
C21 . C25 . C43 . 124.9(4) yes
C24 . C25 . C43 . 115.7(4) yes
C27 . C26 . C43 . 121.2(5) yes
C27 . C26 . H261 . 119.1 no
C43 . C26 . H261 . 119.7 no
C26 . C27 . C28 . 120.4(5) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 119.4 no
P2 . C28 . C24 . 117.7(4) yes
P2 . C28 . C27 . 124.2(4) yes
C24 . C28 . C27 . 118.0(4) yes
P2 . C29 . C30 . 123.1(4) yes
P2 . C29 . C34 . 118.0(4) yes
C30 . C29 . C34 . 118.8(5) yes
C29 . C30 . C31 . 121.4(5) yes
C29 . C30 . H301 . 119.2 no
C31 . C30 . H301 . 119.3 no
C30 . C31 . C32 . 119.4(6) yes
C30 . C31 . H311 . 120.7 no
C32 . C31 . H311 . 119.8 no
C31 . C32 . C33 . 119.1(6) yes
C31 . C32 . H321 . 121.0 no
C33 . C32 . H321 . 119.9 no
C32 . C33 . C34 . 121.3(6) yes
C32 . C33 . H331 . 119.2 no
C34 . C33 . H331 . 119.5 no
C33 . C34 . C29 . 119.9(6) yes
C33 . C34 . H341 . 119.9 no
C29 . C34 . H341 . 120.2 no
P2 . C35 . C36 . 123.4(4) yes
P2 . C35 . C40 . 118.3(4) yes
C36 . C35 . C40 . 118.1(4) yes
C35 . C36 . C37 . 120.4(5) yes
C35 . C36 . H361 . 119.4 no
C37 . C36 . H361 . 120.3 no
C36 . C37 . C38 . 120.3(5) yes
C36 . C37 . H371 . 119.7 no
C38 . C37 . H371 . 120.0 no
C37 . C38 . C39 . 122.8(5) yes
C37 . C38 . H381 . 118.9 no
C39 . C38 . H381 . 118.3 no
C38 . C39 . C40 . 116.3(5) yes
C38 . C39 . H391 . 122.1 no
C40 . C39 . H391 . 121.6 no
C39 . C40 . C35 . 122.1(5) yes
C39 . C40 . H401 . 119.0 no
C35 . C40 . H401 . 118.8 no
Cl2 . C41 . Cl3 . 91.8(4) yes
Cl2 . C41 . Cl4 . 105.0(4) yes
Cl3 . C41 . Cl4 . 110.4(4) yes
Cl2 . C41 . H411 . 170.9 no
Cl3 . C41 . H411 . 90.6 no
Cl4 . C41 . H411 . 82.3 no
Cl2 . C41 . H412 . 70.3 no
Cl3 . C41 . H412 . 159.5 no
Cl4 . C41 . H412 . 84.5 no
H411 . C41 . H412 . 105.6 no
Cl6 . C42 . Cl5 . 108.5(4) yes
Cl6 . C42 . H421 . 110.9 no
Cl5 . C42 . H421 . 111.2 no
Cl6 . C42 . H422 . 108.3 no
Cl5 . C42 . H422 . 108.4 no
H421 . C42 . H422 . 109.5 no
C25 . C43 . C26 . 121.4(5) yes
C25 . C43 . H431 . 119.2 no
C26 . C43 . H431 . 119.3 no
C20 . O1 . C24 . 117.6(4) yes
C41 . H412 . Cl2 . 79.4 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C41 . H412 . N2 . 145 0.88 2.46 3.225(8) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2152743'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.2334(4)
_cell_length_b                   13.1115(5)
_cell_length_c                   14.1839(6)
_cell_angle_alpha                116.6650(18)
_cell_angle_beta                 96.1758(19)
_cell_angle_gamma                110.5315(18)
_cell_volume                     1806.01(13)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C40 H40 Ag4 F12 N8 O8 P4 S4 
# Dc =      1.54 Fooo =    820.00 Mu =     13.47 M =   1672.41
# Found Formula = C80 H62 Ag2 F6 N6 O2 P4 S2 
# Dc =      1.52 FOOO =    840.00 Mu =      7.57 M =   1657.16

_chemical_formula_sum            'C80 H62 Ag2 F6 N6 O2 P4 S2'
_chemical_formula_moiety         'C80 H62 Ag2 F6 N6 O2 P4 S2'
_chemical_compound_source        ?
_chemical_formula_weight         1657.16


_cell_measurement_reflns_used    381
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.170
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.240

_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.757

# Sheldrick geometric approximatio 0.87 0.88 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            37478
_reflns_number_total             6913
_diffrn_reflns_av_R_equivalents  0.059
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6913 
# Theoretical number of reflections is about 13932 


_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         25.823
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        25.306
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -16
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.87
_refine_diff_density_max         1.61


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     12
_refine_ls_number_parameters     460
_oxford_refine_ls_R_factor_ref   0.0442
_refine_ls_wR_factor_ref         0.0606
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0004080
_refine_ls_shift/su_mean         0.0000138


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6883
_refine_ls_R_factor_all          0.0813
_refine_ls_wR_factor_all         0.0733

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4732
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_gt          0.0606

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.07 1.93 0.590 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ag1 Ag 0.43400(4) 0.34219(4) 0.41100(3) 0.0428 1.0000 Uani . U . . . .
P1 P 0.47209(11) 0.22308(11) 0.23169(10) 0.0400 1.0000 Uani . U . . . .
P2 P 0.26416(11) 0.19836(11) 0.44523(10) 0.0407 1.0000 Uani . U . . . .
S1 S 0.65235(11) 0.48669(11) 0.55464(10) 0.0438 1.0000 Uani . . . . . .
C1 C 0.6596(4) 0.4468(4) 0.6546(3) 0.0364 1.0000 Uani . . . . . .
C2 C 0.7355(4) 0.4416(4) 0.7960(4) 0.0388 1.0000 Uani . . . . . .
C3 C 0.8239(5) 0.4725(5) 0.8957(5) 0.0561 1.0000 Uani . . . . . .
C4 C 0.8899(5) 0.5768(6) 0.7429(5) 0.0813 1.0000 Uani . . . . . .
C5 C 0.6203(4) 0.2216(4) 0.2589(3) 0.0390 1.0000 Uani . . . . . .
C6 C 0.7239(4) 0.3384(5) 0.3188(4) 0.0555 1.0000 Uani . . . . . .
C7 C 0.8393(5) 0.3444(7) 0.3455(5) 0.0751 1.0000 Uani . . . . . .
C8 C 0.8507(6) 0.2345(8) 0.3118(5) 0.0750 1.0000 Uani . . . . . .
C9 C 0.7492(6) 0.1186(7) 0.2516(5) 0.0654 1.0000 Uani . . . . . .
C10 C 0.6333(5) 0.1111(5) 0.2249(4) 0.0490 1.0000 Uani . . . . . .
C11 C 0.4730(4) 0.2636(4) 0.1249(3) 0.0332 1.0000 Uani . . . . . .
C12 C 0.4098(4) 0.3301(4) 0.1181(4) 0.0446 1.0000 Uani . . . . . .
C13 C 0.4024(5) 0.3554(5) 0.0333(5) 0.0614 1.0000 Uani . . . . . .
C14 C 0.4591(5) 0.3162(5) -0.0447(4) 0.0562 1.0000 Uani . . . . . .
C15 C 0.5240(5) 0.2518(5) -0.0379(4) 0.0526 1.0000 Uani . . . . . .
C16 C 0.5311(4) 0.2263(4) 0.0454(4) 0.0455 1.0000 Uani . . . . . .
C17 C 0.3594(4) 0.0550(4) 0.1527(3) 0.0327 1.0000 Uani . . . . . .
C18 C 0.2957(4) -0.0114(4) 0.0401(4) 0.0417 1.0000 Uani . . . . . .
C19 C 0.2034(4) -0.1348(4) -0.0134(4) 0.0494 1.0000 Uani . . . . . .
C20 C 0.1719(4) -0.1929(5) 0.0446(4) 0.0523 1.0000 Uani . . . . . .
C21 C 0.2305(4) -0.1308(4) 0.1573(4) 0.0450 1.0000 Uani . . . . . .
C22 C 0.3262(4) -0.0083(4) 0.2104(3) 0.0339 1.0000 Uani . . . . . .
C23 C 0.3501(4) 0.0162(4) 0.3902(3) 0.0352 1.0000 Uani . . . . . .
C24 C 0.3712(4) -0.0791(4) 0.3908(4) 0.0477 1.0000 Uani . . . . . .
C25 C 0.3343(5) -0.1165(5) 0.4629(5) 0.0588 1.0000 Uani . . . . . .
C26 C 0.2791(5) -0.0578(5) 0.5334(4) 0.0625 1.0000 Uani . . . . . .
C27 C 0.2586(5) 0.0387(5) 0.5319(4) 0.0539 1.0000 Uani . . . . . .
C28 C 0.2931(4) 0.0773(4) 0.4593(3) 0.0375 1.0000 Uani . . . . . .
C29 C 0.1262(4) 0.0957(4) 0.3239(4) 0.0397 1.0000 Uani . . . . . .
C30 C 0.0337(5) -0.0167(5) 0.3047(4) 0.0563 1.0000 Uani . . . . . .
C31 C -0.0667(5) -0.0929(5) 0.2096(5) 0.0692 1.0000 Uani . . . . . .
C32 C -0.0759(5) -0.0590(6) 0.1317(5) 0.0698 1.0000 Uani . . . . . .
C33 C 0.0135(5) 0.0507(6) 0.1488(4) 0.0632 1.0000 Uani . . . . . .
C34 C 0.1149(5) 0.1282(5) 0.2441(4) 0.0504 1.0000 Uani . . . . . .
C35 C 0.2074(4) 0.2671(4) 0.5611(4) 0.0413 1.0000 Uani . . . . . .
C36 C 0.0868(5) 0.2454(5) 0.5484(4) 0.0616 1.0000 Uani . . . . . .
C37 C 0.0516(5) 0.3052(6) 0.6393(5) 0.0729 1.0000 Uani . . . . . .
C38 C 0.1363(5) 0.3847(5) 0.7429(5) 0.0669 1.0000 Uani . . . . . .
C39 C 0.2563(5) 0.4080(5) 0.7566(4) 0.0621 1.0000 Uani . . . . . .
C40 C 0.2921(5) 0.3499(5) 0.6662(4) 0.0556 1.0000 Uani . . . . . .
O1 O 0.3923(3) 0.0603(3) 0.3211(2) 0.0393 1.0000 Uani . . . . . .
F1 F 0.9131(3) 0.4405(4) 0.8734(3) 0.0923 1.0000 Uani . . . . . .
F2 F 0.8796(3) 0.5974(3) 0.9719(3) 0.0857 1.0000 Uani . . . . . .
F3 F 0.7700(3) 0.4150(3) 0.9455(3) 0.0845 1.0000 Uani . . . . . .
N1 N 0.7684(3) 0.4949(3) 0.7346(3) 0.0398 1.0000 Uani . . . . . .
N2 N 0.5698(3) 0.3693(3) 0.6696(3) 0.0455 1.0000 Uani . . . . . .
N3 N 0.6195(3) 0.3682(4) 0.7614(3) 0.0487 1.0000 Uani . . . . . .
H41 H 0.9160 0.6616 0.8043 0.1223 1.0000 Uiso R . . . . .
H42 H 0.9475 0.5465 0.7547 0.1218 1.0000 Uiso R . . . . .
H43 H 0.8873 0.5793 0.6768 0.1221 1.0000 Uiso R . . . . .
H61 H 0.7168 0.4135 0.3411 0.0668 1.0000 Uiso R . . . . .
H71 H 0.9087 0.4230 0.3864 0.0900 1.0000 Uiso R . . . . .
H81 H 0.9285 0.2387 0.3314 0.0900 1.0000 Uiso R . . . . .
H91 H 0.7577 0.0445 0.2287 0.0788 1.0000 Uiso R . . . . .
H101 H 0.5643 0.0327 0.1836 0.0584 1.0000 Uiso R . . . . .
H121 H 0.3725 0.3580 0.1716 0.0528 1.0000 Uiso R . . . . .
H131 H 0.3588 0.3992 0.0294 0.0739 1.0000 Uiso R . . . . .
H141 H 0.4532 0.3328 -0.1022 0.0669 1.0000 Uiso R . . . . .
H151 H 0.5626 0.2247 -0.0902 0.0632 1.0000 Uiso R . . . . .
H161 H 0.5746 0.1824 0.0487 0.0550 1.0000 Uiso R . . . . .
H181 H 0.3173 0.0283 -0.0001 0.0498 1.0000 Uiso R . . . . .
H191 H 0.1625 -0.1781 -0.0898 0.0588 1.0000 Uiso R . . . . .
H201 H 0.1099 -0.2753 0.0093 0.0630 1.0000 Uiso R . . . . .
H211 H 0.2072 -0.1695 0.1966 0.0538 1.0000 Uiso R . . . . .
H241 H 0.4087 -0.1185 0.3433 0.0570 1.0000 Uiso R . . . . .
H251 H 0.3482 -0.1813 0.4647 0.0708 1.0000 Uiso R . . . . .
H261 H 0.2556 -0.0818 0.5832 0.0753 1.0000 Uiso R . . . . .
H271 H 0.2209 0.0781 0.5801 0.0647 1.0000 Uiso R . . . . .
H301 H 0.0403 -0.0401 0.3569 0.0679 1.0000 Uiso R . . . . .
H311 H -0.1281 -0.1664 0.1981 0.0829 1.0000 Uiso R . . . . .
H321 H -0.1436 -0.1110 0.0667 0.0837 1.0000 Uiso R . . . . .
H331 H 0.0070 0.0748 0.0973 0.0761 1.0000 Uiso R . . . . .
H341 H 0.1757 0.2038 0.2548 0.0598 1.0000 Uiso R . . . . .
H361 H 0.0287 0.1901 0.4779 0.0741 1.0000 Uiso R . . . . .
H371 H -0.0294 0.2913 0.6301 0.0869 1.0000 Uiso R . . . . .
H381 H 0.1125 0.4234 0.8039 0.0797 1.0000 Uiso R . . . . .
H391 H 0.3137 0.4623 0.8266 0.0747 1.0000 Uiso R . . . . .
H401 H 0.3738 0.3664 0.6765 0.0671 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14679(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 . S1 2_666 2.6795(13) yes
Ag1 . P1 . 2.5150(12) yes
Ag1 . P2 . 2.5297(12) yes
Ag1 . S1 . 2.5865(13) yes
P1 . C5 . 1.821(5) yes
P1 . C11 . 1.816(4) yes
P1 . C17 . 1.826(4) yes
P2 . C28 . 1.829(4) yes
P2 . C29 . 1.823(4) yes
P2 . C35 . 1.831(4) yes
S1 . C1 . 1.721(5) yes
C1 . N1 . 1.379(5) yes
C1 . N2 . 1.321(5) yes
C2 . C3 . 1.478(7) yes
C2 . N1 . 1.353(5) yes
C2 . N3 . 1.284(5) yes
C3 . F1 . 1.321(6) yes
C3 . F2 . 1.336(6) yes
C3 . F3 . 1.316(6) yes
C4 . N1 . 1.452(5) yes
C4 . H41 . 0.958 no
C4 . H42 . 0.956 no
C4 . H43 . 0.951 no
C5 . C6 . 1.384(6) yes
C5 . C10 . 1.381(6) yes
C6 . C7 . 1.386(7) yes
C6 . H61 . 0.929 no
C7 . C8 . 1.364(8) yes
C7 . H71 . 0.929 no
C8 . C9 . 1.365(8) yes
C8 . H81 . 0.937 no
C9 . C10 . 1.385(7) yes
C9 . H91 . 0.925 no
C10 . H101 . 0.926 no
C11 . C12 . 1.379(6) yes
C11 . C16 . 1.391(6) yes
C12 . C13 . 1.386(6) yes
C12 . H121 . 0.927 no
C13 . C14 . 1.368(7) yes
C13 . H131 . 0.926 no
C14 . C15 . 1.370(7) yes
C14 . H141 . 0.936 no
C15 . C16 . 1.367(6) yes
C15 . H151 . 0.926 no
C16 . H161 . 0.923 no
C17 . C18 . 1.387(6) yes
C17 . C22 . 1.402(6) yes
C18 . C19 . 1.379(6) yes
C18 . H181 . 0.931 no
C19 . C20 . 1.353(6) yes
C19 . H191 . 0.938 no
C20 . C21 . 1.381(6) yes
C20 . H201 . 0.923 no
C21 . C22 . 1.387(6) yes
C21 . H211 . 0.915 no
C22 . O1 . 1.371(5) yes
C23 . C24 . 1.364(6) yes
C23 . C28 . 1.386(6) yes
C23 . O1 . 1.403(5) yes
C24 . C25 . 1.373(7) yes
C24 . H241 . 0.924 no
C25 . C26 . 1.366(7) yes
C25 . H251 . 0.934 no
C26 . C27 . 1.382(7) yes
C26 . H261 . 0.927 no
C27 . C28 . 1.381(6) yes
C27 . H271 . 0.930 no
C29 . C30 . 1.389(6) yes
C29 . C34 . 1.387(6) yes
C30 . C31 . 1.378(7) yes
C30 . H301 . 0.927 no
C31 . C32 . 1.371(8) yes
C31 . H311 . 0.919 no
C32 . C33 . 1.361(8) yes
C32 . H321 . 0.935 no
C33 . C34 . 1.386(7) yes
C33 . H331 . 0.922 no
C34 . H341 . 0.938 no
C35 . C36 . 1.375(6) yes
C35 . C40 . 1.378(6) yes
C36 . C37 . 1.382(7) yes
C36 . H361 . 0.931 no
C37 . C38 . 1.364(7) yes
C37 . H371 . 0.925 no
C38 . C39 . 1.362(7) yes
C38 . H381 . 0.924 no
C39 . C40 . 1.376(6) yes
C39 . H391 . 0.922 no
C40 . H401 . 0.925 no
N2 . N3 . 1.385(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 2_666 Ag1 . P1 . 122.21(4) yes
S1 2_666 Ag1 . P2 . 96.57(4) yes
P1 . Ag1 . P2 . 113.07(4) yes
S1 2_666 Ag1 . S1 . 101.25(4) yes
P1 . Ag1 . S1 . 103.54(4) yes
P2 . Ag1 . S1 . 120.89(4) yes
Ag1 . P1 . C5 . 110.65(14) yes
Ag1 . P1 . C11 . 124.26(14) yes
C5 . P1 . C11 . 102.62(19) yes
Ag1 . P1 . C17 . 110.82(13) yes
C5 . P1 . C17 . 104.8(2) yes
C11 . P1 . C17 . 101.79(19) yes
Ag1 . P2 . C28 . 115.22(14) yes
Ag1 . P2 . C29 . 111.01(15) yes
C28 . P2 . C29 . 100.0(2) yes
Ag1 . P2 . C35 . 120.30(15) yes
C28 . P2 . C35 . 103.9(2) yes
C29 . P2 . C35 . 103.9(2) yes
Ag1 2_666 S1 . Ag1 . 78.75(4) yes
Ag1 2_666 S1 . C1 . 115.65(14) yes
Ag1 . S1 . C1 . 108.48(15) yes
S1 . C1 . N1 . 122.5(3) yes
S1 . C1 . N2 . 128.9(4) yes
N1 . C1 . N2 . 108.6(4) yes
C3 . C2 . N1 . 122.7(4) yes
C3 . C2 . N3 . 124.7(4) yes
N1 . C2 . N3 . 112.5(4) yes
C2 . C3 . F1 . 113.0(5) yes
C2 . C3 . F2 . 112.2(4) yes
F1 . C3 . F2 . 105.8(4) yes
C2 . C3 . F3 . 112.0(4) yes
F1 . C3 . F3 . 107.3(4) yes
F2 . C3 . F3 . 106.2(5) yes
N1 . C4 . H41 . 108.8 no
N1 . C4 . H42 . 110.5 no
H41 . C4 . H42 . 109.2 no
N1 . C4 . H43 . 110.1 no
H41 . C4 . H43 . 108.7 no
H42 . C4 . H43 . 109.5 no
P1 . C5 . C6 . 117.3(4) yes
P1 . C5 . C10 . 123.5(4) yes
C6 . C5 . C10 . 119.2(5) yes
C5 . C6 . C7 . 120.3(5) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C8 . 119.9(6) yes
C6 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 120.4(6) yes
C7 . C8 . H81 . 119.8 no
C9 . C8 . H81 . 119.8 no
C8 . C9 . C10 . 120.5(6) yes
C8 . C9 . H91 . 119.9 no
C10 . C9 . H91 . 119.6 no
C9 . C10 . C5 . 119.8(5) yes
C9 . C10 . H101 . 120.8 no
C5 . C10 . H101 . 119.4 no
P1 . C11 . C12 . 119.5(3) yes
P1 . C11 . C16 . 123.1(3) yes
C12 . C11 . C16 . 117.4(4) yes
C11 . C12 . C13 . 120.8(4) yes
C11 . C12 . H121 . 118.7 no
C13 . C12 . H121 . 120.5 no
C12 . C13 . C14 . 120.6(5) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 119.7 no
C13 . C14 . C15 . 119.3(5) yes
C13 . C14 . H141 . 120.3 no
C15 . C14 . H141 . 120.4 no
C14 . C15 . C16 . 120.3(5) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 119.7 no
C11 . C16 . C15 . 121.7(5) yes
C11 . C16 . H161 . 118.9 no
C15 . C16 . H161 . 119.4 no
P1 . C17 . C18 . 123.8(3) yes
P1 . C17 . C22 . 118.5(3) yes
C18 . C17 . C22 . 117.4(4) yes
C17 . C18 . C19 . 121.5(4) yes
C17 . C18 . H181 . 118.8 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 119.9(4) yes
C18 . C19 . H191 . 119.8 no
C20 . C19 . H191 . 120.2 no
C19 . C20 . C21 . 121.2(4) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 118.6 no
C20 . C21 . C22 . 118.9(4) yes
C20 . C21 . H211 . 120.9 no
C22 . C21 . H211 . 120.2 no
C17 . C22 . C21 . 121.0(4) yes
C17 . C22 . O1 . 115.5(4) yes
C21 . C22 . O1 . 123.5(4) yes
C24 . C23 . C28 . 123.1(4) yes
C24 . C23 . O1 . 119.7(4) yes
C28 . C23 . O1 . 117.2(4) yes
C23 . C24 . C25 . 118.6(5) yes
C23 . C24 . H241 . 121.0 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . C26 . 120.3(5) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C27 . 120.4(5) yes
C25 . C26 . H261 . 120.3 no
C27 . C26 . H261 . 119.3 no
C26 . C27 . C28 . 120.8(5) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 119.4 no
P2 . C28 . C23 . 118.4(3) yes
P2 . C28 . C27 . 124.6(4) yes
C23 . C28 . C27 . 116.9(4) yes
P2 . C29 . C30 . 123.4(4) yes
P2 . C29 . C34 . 118.5(4) yes
C30 . C29 . C34 . 118.0(4) yes
C29 . C30 . C31 . 121.0(5) yes
C29 . C30 . H301 . 119.0 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 120.1(5) yes
C30 . C31 . H311 . 120.4 no
C32 . C31 . H311 . 119.4 no
C31 . C32 . C33 . 120.0(5) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 119.8 no
C32 . C33 . C34 . 120.5(5) yes
C32 . C33 . H331 . 120.4 no
C34 . C33 . H331 . 119.2 no
C29 . C34 . C33 . 120.5(5) yes
C29 . C34 . H341 . 120.0 no
C33 . C34 . H341 . 119.5 no
P2 . C35 . C36 . 123.8(4) yes
P2 . C35 . C40 . 117.6(3) yes
C36 . C35 . C40 . 118.5(4) yes
C35 . C36 . C37 . 120.6(5) yes
C35 . C36 . H361 . 119.5 no
C37 . C36 . H361 . 120.0 no
C36 . C37 . C38 . 120.0(5) yes
C36 . C37 . H371 . 120.2 no
C38 . C37 . H371 . 119.9 no
C37 . C38 . C39 . 120.1(5) yes
C37 . C38 . H381 . 120.0 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C40 . 120.1(5) yes
C38 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 119.8 no
C35 . C40 . C39 . 120.6(5) yes
C35 . C40 . H401 . 119.9 no
C39 . C40 . H401 . 119.4 no
C23 . O1 . C22 . 119.4(3) yes
C4 . N1 . C1 . 126.1(4) yes
C4 . N1 . C2 . 129.4(4) yes
C1 . N1 . C2 . 104.4(3) yes
C1 . N2 . N3 . 108.1(4) yes
N2 . N3 . C2 . 106.3(4) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C26 . H261 . C9 2_656 165 0.93 2.60 3.504(8) yes
C40 . H401 . N2 . 169 0.93 2.40 3.310(8) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2152741'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.2769(9)
_cell_length_b                   13.8823(11)
_cell_length_c                   14.9385(18)
_cell_angle_alpha                108.182(5)
_cell_angle_beta                 99.351(5)
_cell_angle_gamma                118.341(3)
_cell_volume                     2137.6(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C60 H60 Ag6 Cl6 N12 O12 P6 S6 
# Dc =      1.85 Fooo =   1170.00 Mu =     18.54 M =   2379.37
# Found Formula = C78 H66 Ag2 Cl4 N6 O3 P4 S4 
# Dc =      1.36 FOOO =    886.00 Mu =      8.02 M =   1745.13

_chemical_formula_sum            'C78 H66 Ag2 Cl4 N6 O3 P4 S4'
_chemical_formula_moiety         'C78 H66 Ag2 Cl4 N6 O3 P4 S4'
_chemical_compound_source        ?
_chemical_formula_weight         1745.13


_cell_measurement_reflns_used    226
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.190
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_max          0.260

_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             886
_exptl_absorpt_coefficient_mu    0.802

# Sheldrick geometric approximatio 0.84 0.86 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.86
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            42025
_reflns_number_total             8270
_diffrn_reflns_av_R_equivalents  0.023
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8270 
# Theoretical number of reflections is about 16715 


_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         25.948
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        25.170
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              -17
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   3.32
_oxford_diffrn_Wilson_scale      114.54

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.74
_refine_diff_density_max         0.62


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         6132
_refine_ls_number_restraints     0
_refine_ls_number_parameters     457
_oxford_refine_ls_R_factor_ref   0.0396
_refine_ls_wR_factor_ref         0.0785
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0009959
_refine_ls_shift/su_mean         0.0000172


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8232
_refine_ls_R_factor_all          0.0623
_refine_ls_wR_factor_all         0.0856

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6132
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_gt          0.0785

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept pure Unit Weights for F-squared refinements 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ag1 Ag 0.48734(3) 0.44086(3) 0.58887(3) 0.0455 1.0000 Uani . . . . . .
P1 P 0.64332(9) 0.49466(10) 0.74504(8) 0.0435 1.0000 Uani . . . . . .
P2 P 0.28307(9) 0.25799(9) 0.55523(8) 0.0419 1.0000 Uani . . . . . .
S1 S 0.49206(9) 0.62847(9) 0.58780(8) 0.0455 1.0000 Uani . . . . . .
S2 S 0.33604(10) 0.71940(11) 0.54851(10) 0.0569 1.0000 Uani . . . . . .
N1 N 0.2558(3) 0.5231(3) 0.5662(3) 0.0545 1.0000 Uani . . . . . .
N2 N 0.1551(3) 0.5355(3) 0.5479(3) 0.0581 1.0000 Uani . . . . . .
N3 N 0.1061(3) 0.6671(4) 0.5247(3) 0.0643 1.0000 Uani . . . . . .
Cl1 Cl 0.3805(5) -0.0726(5) 0.2275(4) 0.1607(19) 0.5000 Uiso . . . . . .
Cl2 Cl 0.1883(5) -0.0743(5) 0.1708(4) 0.1589(18) 0.5000 Uiso . . . . . .
Cl3 Cl 0.6777(8) 0.0796(8) 0.1132(7) 0.115(2) 0.2500 Uiso . . . . 1 .
Cl4 Cl 0.6175(8) 0.2394(8) 0.1061(7) 0.112(2) 0.2500 Uiso . . . . 1 .
Cl5 Cl 0.6129(8) 0.2588(8) 0.1686(7) 0.111(2) 0.2500 Uiso . . . . 1 .
Cl6 Cl 0.6447(7) 0.0810(7) 0.1719(6) 0.109(2) 0.2500 Uiso . . . . 1 .
C1 C 0.3573(4) 0.6105(4) 0.5679(3) 0.0499 1.0000 Uani . . . . . .
C2 C 0.1882(4) 0.6358(4) 0.5409(4) 0.0573 1.0000 Uani . . . . . .
C3 C 0.7201(4) 0.6507(4) 0.8462(3) 0.0492 1.0000 Uani . . . . . .
C4 C 0.6543(4) 0.7039(4) 0.8478(3) 0.0547 1.0000 Uani . . . . . .
C5 C 0.7089(5) 0.8237(4) 0.9215(4) 0.0613 1.0000 Uani . . . . . .
C6 C 0.8258(4) 0.8848(4) 0.9917(4) 0.0631 1.0000 Uani . . . . . .
C7 C 0.8916(4) 0.8333(4) 0.9918(3) 0.0620 1.0000 Uani . . . . . .
C8 C 0.8377(4) 0.7131(4) 0.9183(3) 0.0559 1.0000 Uani . . . . . .
C9 C 0.7693(4) 0.4822(4) 0.7399(3) 0.0512 1.0000 Uani . . . . . .
C10 C 0.8437(4) 0.5433(4) 0.6957(4) 0.0592 1.0000 Uani . . . . . .
C11 C 0.9489(4) 0.5461(5) 0.6924(4) 0.0666 1.0000 Uani . . . . . .
C12 C 0.9745(4) 0.4738(5) 0.7242(4) 0.0685 1.0000 Uani . . . . . .
C13 C 0.9051(4) 0.4140(4) 0.7709(4) 0.0648 1.0000 Uani . . . . . .
C14 C 0.8038(4) 0.4193(4) 0.7762(4) 0.0594 1.0000 Uani . . . . . .
C15 C 0.5700(4) 0.3978(4) 0.8053(3) 0.0459 1.0000 Uani . . . . . .
C16 C 0.5812(4) 0.4424(4) 0.9058(3) 0.0520 1.0000 Uani . . . . . .
C17 C 0.5125(4) 0.3627(4) 0.9427(3) 0.0562 1.0000 Uani . . . . . .
C18 C 0.4366(4) 0.2383(4) 0.8800(3) 0.0556 1.0000 Uani . . . . . .
C19 C 0.4264(4) 0.1922(4) 0.7798(3) 0.0510 1.0000 Uani . . . . . .
C20 C 0.4924(3) 0.2739(4) 0.7421(3) 0.0436 1.0000 Uani . . . . . .
C21 C 0.3813(3) 0.1209(3) 0.5696(3) 0.0431 1.0000 Uani . . . . . .
C22 C 0.3870(4) 0.0197(4) 0.5408(3) 0.0522 1.0000 Uani . . . . . .
C23 C 0.2860(4) -0.0912(4) 0.4628(3) 0.0517 1.0000 Uani . . . . . .
C24 C 0.1843(4) -0.0968(4) 0.4175(3) 0.0505 1.0000 Uani . . . . . .
C25 C 0.1794(4) 0.0046(4) 0.4476(3) 0.0478 1.0000 Uani . . . . . .
C26 C 0.2797(3) 0.1181(3) 0.5233(3) 0.0420 1.0000 Uani . . . . . .
C27 C 0.2283(3) 0.2737(4) 0.6587(3) 0.0435 1.0000 Uani . . . . . .
C28 C 0.2562(4) 0.3873(4) 0.7186(3) 0.0520 1.0000 Uani . . . . . .
C29 C 0.2172(4) 0.4056(4) 0.8003(3) 0.0560 1.0000 Uani . . . . . .
C30 C 0.1553(4) 0.3123(4) 0.8240(3) 0.0549 1.0000 Uani . . . . . .
C31 C 0.1260(4) 0.1979(4) 0.7641(3) 0.0535 1.0000 Uani . . . . . .
C32 C 0.1641(4) 0.1799(4) 0.6836(3) 0.0494 1.0000 Uani . . . . . .
C33 C 0.1551(3) 0.2083(3) 0.4459(3) 0.0440 1.0000 Uani . . . . . .
C34 C 0.0413(4) 0.1796(4) 0.4470(3) 0.0498 1.0000 Uani . . . . . .
C35 C -0.0522(4) 0.1401(4) 0.3596(3) 0.0557 1.0000 Uani . . . . . .
C36 C -0.0326(4) 0.1269(4) 0.2701(3) 0.0561 1.0000 Uani . . . . . .
C37 C 0.0808(4) 0.1549(4) 0.2676(3) 0.0539 1.0000 Uani . . . . . .
C38 C 0.1737(4) 0.1940(4) 0.3547(3) 0.0517 1.0000 Uani . . . . . .
C39 C 0.3295(11) 0.0102(11) 0.2459(9) 0.0881 0.5000 Uiso . . . . . .
C40 C 0.7060(11) 0.2166(11) 0.1808(9) 0.0851 0.5000 Uiso . . . . 1 .
O1 O 0.4859(2) 0.2310(2) 0.6447(2) 0.0459 1.0000 Uani . . . . . .
O2 O 0.1680(8) -0.2778(8) 0.0354(7) 0.1018 0.5000 Uiso . . . . . .
H21 H 0.2380 -0.2313 0.0843 0.1222 0.5000 Uiso R . . . . .
H22 H 0.1410 -0.2248 0.0573 0.1222 0.5000 Uiso R . . . . .
H31 H 0.0309 0.6180 0.5143 0.0579 1.0000 Uiso R . . . . .
H32 H 0.1300 0.7351 0.5233 0.0579 1.0000 Uiso R . . . . .
H41 H 0.5753 0.6629 0.8044 0.0561 1.0000 Uiso R . . . . .
H51 H 0.6661 0.8619 0.9227 0.0569 1.0000 Uiso R . . . . .
H61 H 0.8628 0.9658 1.0436 0.0581 1.0000 Uiso R . . . . .
H71 H 0.9712 0.8763 1.0403 0.0571 1.0000 Uiso R . . . . .
H81 H 0.8821 0.6771 0.9176 0.0560 1.0000 Uiso R . . . . .
H101 H 0.8227 0.5861 0.6666 0.0576 1.0000 Uiso R . . . . .
H111 H 1.0074 0.6017 0.6719 0.0579 1.0000 Uiso R . . . . .
H121 H 1.0371 0.4622 0.7070 0.0590 1.0000 Uiso R . . . . .
H131 H 0.9296 0.3756 0.8056 0.0579 1.0000 Uiso R . . . . .
H141 H 0.7600 0.3819 0.8108 0.0575 1.0000 Uiso R . . . . .
H161 H 0.6313 0.5246 0.9479 0.0567 1.0000 Uiso R . . . . .
H171 H 0.5192 0.3953 1.0098 0.0575 1.0000 Uiso R . . . . .
H181 H 0.3884 0.1832 0.9044 0.0568 1.0000 Uiso R . . . . .
H191 H 0.3757 0.1103 0.7389 0.0564 1.0000 Uiso R . . . . .
H221 H 0.4572 0.0276 0.5757 0.0558 1.0000 Uiso R . . . . .
H231 H 0.2901 -0.1579 0.4422 0.0560 1.0000 Uiso R . . . . .
H241 H 0.1164 -0.1704 0.3665 0.0554 1.0000 Uiso R . . . . .
H251 H 0.1080 -0.0018 0.4184 0.0556 1.0000 Uiso R . . . . .
H281 H 0.2988 0.4526 0.7035 0.0558 1.0000 Uiso R . . . . .
H291 H 0.2370 0.4832 0.8392 0.0564 1.0000 Uiso R . . . . .
H301 H 0.1286 0.3246 0.8782 0.0563 1.0000 Uiso R . . . . .
H311 H 0.0833 0.1327 0.7800 0.0566 1.0000 Uiso R . . . . .
H321 H 0.1477 0.1052 0.6448 0.0554 1.0000 Uiso R . . . . .
H341 H 0.0288 0.1923 0.5082 0.0564 1.0000 Uiso R . . . . .
H351 H -0.1306 0.1208 0.3611 0.0564 1.0000 Uiso R . . . . .
H361 H -0.0961 0.0992 0.2128 0.0566 1.0000 Uiso R . . . . .
H371 H 0.0953 0.1448 0.2078 0.0564 1.0000 Uiso R . . . . .
H381 H 0.2505 0.2129 0.3519 0.0562 1.0000 Uiso R . . . . .
H391 H 0.3349 0.0412 0.3144 0.1058 0.5000 Uiso R . . . . .
H392 H 0.3775 0.0773 0.2312 0.1060 0.5000 Uiso R . . . . .
H401 H 0.7063 0.2358 0.2477 0.1021 0.5000 Uiso R . . . 1 .
H402 H 0.7858 0.2710 0.1835 0.1021 0.5000 Uiso R . . . 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.16552(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 . Ag1 2_666 3.5137(7) yes
Ag1 . S1 2_666 2.6203(11) yes
Ag1 . P1 . 2.4826(11) yes
Ag1 . P2 . 2.5054(10) yes
Ag1 . S1 . 2.5803(11) yes
P1 . C3 . 1.837(4) yes
P1 . C9 . 1.773(4) yes
P1 . C15 . 1.833(4) yes
P2 . C26 . 1.826(4) yes
P2 . C27 . 1.808(4) yes
P2 . C33 . 1.821(4) yes
S1 . C1 . 1.647(4) yes
S2 . C1 . 1.760(5) yes
S2 . C2 . 1.701(4) yes
N1 . N2 . 1.421(5) yes
N1 . C1 . 1.307(5) yes
N2 . C2 . 1.292(6) yes
N3 . C2 . 1.366(6) yes
N3 . H31 . 0.850 no
N3 . H32 . 0.850 no
Cl1 . Cl2 . 2.541(8) yes
Cl1 . C39 . 1.567(12) yes
Cl2 . C39 . 1.599(12) yes
Cl3 . C40 . 1.666(14) yes
Cl4 . C40 . 1.695(14) yes
Cl5 . C40 . 1.608(13) yes
Cl6 . C40 . 1.605(13) yes
C3 . C4 . 1.385(6) yes
C3 . C8 . 1.391(6) yes
C4 . C5 . 1.399(6) yes
C4 . H41 . 0.909 no
C5 . C6 . 1.376(6) yes
C5 . H51 . 0.943 no
C6 . C7 . 1.366(7) yes
C6 . H61 . 0.956 no
C7 . C8 . 1.404(6) yes
C7 . H71 . 0.939 no
C8 . H81 . 0.936 no
C9 . C10 . 1.378(6) yes
C9 . C14 . 1.363(6) yes
C10 . C11 . 1.388(6) yes
C10 . H101 . 0.948 no
C11 . C12 . 1.384(7) yes
C11 . H111 . 0.974 no
C12 . C13 . 1.368(7) yes
C12 . H121 . 0.977 no
C13 . C14 . 1.395(6) yes
C13 . H131 . 0.970 no
C14 . H141 . 0.924 no
C15 . C16 . 1.386(6) yes
C15 . C20 . 1.378(5) yes
C16 . C17 . 1.395(6) yes
C16 . H161 . 0.914 no
C17 . C18 . 1.381(6) yes
C17 . H171 . 0.932 no
C18 . C19 . 1.387(6) yes
C18 . H181 . 0.955 no
C19 . C20 . 1.410(5) yes
C19 . H191 . 0.909 no
C20 . O1 . 1.359(5) yes
C21 . C22 . 1.377(6) yes
C21 . C26 . 1.389(5) yes
C21 . O1 . 1.390(4) yes
C22 . C23 . 1.393(6) yes
C22 . H221 . 0.928 no
C23 . C24 . 1.362(6) yes
C23 . H231 . 0.912 no
C24 . C25 . 1.376(6) yes
C24 . H241 . 0.924 no
C25 . C26 . 1.393(5) yes
C25 . H251 . 0.926 no
C27 . C28 . 1.371(6) yes
C27 . C32 . 1.384(5) yes
C28 . C29 . 1.400(6) yes
C28 . H281 . 0.936 no
C29 . C30 . 1.360(6) yes
C29 . H291 . 0.926 no
C30 . C31 . 1.374(6) yes
C30 . H301 . 0.936 no
C31 . C32 . 1.377(6) yes
C31 . H311 . 0.941 no
C32 . H321 . 0.910 no
C33 . C34 . 1.372(5) yes
C33 . C38 . 1.394(6) yes
C34 . C35 . 1.387(6) yes
C34 . H341 . 0.933 no
C35 . C36 . 1.377(6) yes
C35 . H351 . 0.950 no
C36 . C37 . 1.375(6) yes
C36 . H361 . 0.919 no
C37 . C38 . 1.382(6) yes
C37 . H371 . 0.925 no
C38 . H381 . 0.936 no
C39 . H391 . 0.954 no
C39 . H392 . 0.965 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
O2 . H21 . 0.855 no
O2 . H22 . 0.957 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag1 2_666 Ag1 . S1 2_666 47.02(3) yes
Ag1 2_666 Ag1 . P1 . 131.82(3) yes
S1 2_666 Ag1 . P1 . 121.10(4) yes
Ag1 2_666 Ag1 . P2 . 118.61(3) yes
S1 2_666 Ag1 . P2 . 101.10(4) yes
P1 . Ag1 . P2 . 109.39(4) yes
Ag1 2_666 Ag1 . S1 . 47.98(3) yes
S1 2_666 Ag1 . S1 . 95.00(3) yes
P1 . Ag1 . S1 . 112.54(4) yes
P2 . Ag1 . S1 . 117.16(4) yes
Ag1 . P1 . C3 . 115.18(14) yes
Ag1 . P1 . C9 . 121.05(16) yes
C3 . P1 . C9 . 102.2(2) yes
Ag1 . P1 . C15 . 110.34(13) yes
C3 . P1 . C15 . 103.37(19) yes
C9 . P1 . C15 . 102.7(2) yes
Ag1 . P2 . C26 . 113.72(13) yes
Ag1 . P2 . C27 . 115.15(13) yes
C26 . P2 . C27 . 105.29(18) yes
Ag1 . P2 . C33 . 115.78(13) yes
C26 . P2 . C33 . 100.81(18) yes
C27 . P2 . C33 . 104.49(18) yes
Ag1 2_666 S1 . Ag1 . 85.00(3) yes
Ag1 2_666 S1 . C1 . 107.52(16) yes
Ag1 . S1 . C1 . 113.63(16) yes
C1 . S2 . C2 . 88.8(2) yes
N2 . N1 . C1 . 114.6(4) yes
N1 . N2 . C2 . 110.7(4) yes
C2 . N3 . H31 . 120.3 no
C2 . N3 . H32 . 119.7 no
H31 . N3 . H32 . 120.0 no
Cl2 . Cl1 . C39 . 37.1(5) yes
Cl1 . Cl2 . C39 . 36.2(5) yes
S2 . C1 . S1 . 120.8(2) yes
S2 . C1 . N1 . 110.5(3) yes
S1 . C1 . N1 . 128.7(4) yes
N3 . C2 . S2 . 123.9(4) yes
N3 . C2 . N2 . 120.6(4) yes
S2 . C2 . N2 . 115.4(3) yes
P1 . C3 . C4 . 116.4(3) yes
P1 . C3 . C8 . 122.5(4) yes
C4 . C3 . C8 . 121.1(4) yes
C3 . C4 . C5 . 119.1(4) yes
C3 . C4 . H41 . 122.6 no
C5 . C4 . H41 . 118.2 no
C4 . C5 . C6 . 119.1(5) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 120.6 no
C5 . C6 . C7 . 122.5(5) yes
C5 . C6 . H61 . 119.7 no
C7 . C6 . H61 . 117.9 no
C6 . C7 . C8 . 118.9(5) yes
C6 . C7 . H71 . 121.3 no
C8 . C7 . H71 . 119.8 no
C7 . C8 . C3 . 119.2(5) yes
C7 . C8 . H81 . 119.6 no
C3 . C8 . H81 . 121.2 no
P1 . C9 . C10 . 117.8(4) yes
P1 . C9 . C14 . 127.6(4) yes
C10 . C9 . C14 . 114.7(4) yes
C9 . C10 . C11 . 123.0(5) yes
C9 . C10 . H101 . 118.7 no
C11 . C10 . H101 . 118.3 no
C10 . C11 . C12 . 119.5(5) yes
C10 . C11 . H111 . 120.9 no
C12 . C11 . H111 . 119.5 no
C11 . C12 . C13 . 119.1(5) yes
C11 . C12 . H121 . 118.2 no
C13 . C12 . H121 . 122.5 no
C12 . C13 . C14 . 118.3(5) yes
C12 . C13 . H131 . 121.4 no
C14 . C13 . H131 . 120.0 no
C13 . C14 . C9 . 124.9(5) yes
C13 . C14 . H141 . 117.5 no
C9 . C14 . H141 . 117.5 no
P1 . C15 . C16 . 124.1(3) yes
P1 . C15 . C20 . 115.9(3) yes
C16 . C15 . C20 . 119.8(4) yes
C15 . C16 . C17 . 120.3(4) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 120.0(4) yes
C16 . C17 . H171 . 118.7 no
C18 . C17 . H171 . 121.4 no
C17 . C18 . C19 . 120.3(4) yes
C17 . C18 . H181 . 120.5 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 119.3(4) yes
C18 . C19 . H191 . 119.7 no
C20 . C19 . H191 . 121.0 no
C19 . C20 . C15 . 120.3(4) yes
C19 . C20 . O1 . 120.5(4) yes
C15 . C20 . O1 . 119.1(4) yes
C22 . C21 . C26 . 123.0(4) yes
C22 . C21 . O1 . 117.2(4) yes
C26 . C21 . O1 . 119.7(4) yes
C21 . C22 . C23 . 118.9(4) yes
C21 . C22 . H221 . 118.6 no
C23 . C22 . H221 . 122.5 no
C22 . C23 . C24 . 119.2(4) yes
C22 . C23 . H231 . 119.2 no
C24 . C23 . H231 . 121.6 no
C23 . C24 . C25 . 121.3(4) yes
C23 . C24 . H241 . 119.7 no
C25 . C24 . H241 . 119.0 no
C24 . C25 . C26 . 121.3(4) yes
C24 . C25 . H251 . 120.1 no
C26 . C25 . H251 . 118.6 no
P2 . C26 . C25 . 122.4(3) yes
P2 . C26 . C21 . 121.2(3) yes
C25 . C26 . C21 . 116.2(4) yes
P2 . C27 . C28 . 117.8(3) yes
P2 . C27 . C32 . 124.3(3) yes
C28 . C27 . C32 . 117.9(4) yes
C27 . C28 . C29 . 120.5(4) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 119.3 no
C28 . C29 . C30 . 120.5(4) yes
C28 . C29 . H291 . 118.6 no
C30 . C29 . H291 . 120.9 no
C29 . C30 . C31 . 119.5(4) yes
C29 . C30 . H301 . 120.3 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C32 . 119.9(4) yes
C30 . C31 . H311 . 120.1 no
C32 . C31 . H311 . 119.9 no
C27 . C32 . C31 . 121.6(4) yes
C27 . C32 . H321 . 117.7 no
C31 . C32 . H321 . 120.7 no
P2 . C33 . C34 . 124.2(3) yes
P2 . C33 . C38 . 117.1(3) yes
C34 . C33 . C38 . 118.6(4) yes
C33 . C34 . C35 . 120.5(4) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 120.3(4) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 119.6 no
C35 . C36 . C37 . 119.9(4) yes
C35 . C36 . H361 . 119.0 no
C37 . C36 . H361 . 121.2 no
C36 . C37 . C38 . 119.7(4) yes
C36 . C37 . H371 . 121.2 no
C38 . C37 . H371 . 119.0 no
C33 . C38 . C37 . 120.9(4) yes
C33 . C38 . H381 . 120.3 no
C37 . C38 . H381 . 118.7 no
Cl2 . C39 . Cl1 . 106.8(8) yes
Cl2 . C39 . H391 . 109.7 no
Cl1 . C39 . H391 . 110.9 no
Cl2 . C39 . H392 . 111.3 no
Cl1 . C39 . H392 . 108.4 no
H391 . C39 . H392 . 109.7 no
Cl4 . C40 . Cl3 . 107.8(8) yes
Cl4 . C40 . Cl5 . 31.8(4) yes
Cl3 . C40 . Cl5 . 127.1(8) yes
Cl4 . C40 . Cl6 . 117.0(8) yes
Cl3 . C40 . Cl6 . 37.0(4) yes
Cl5 . C40 . Cl6 . 114.8(8) yes
Cl4 . C40 . H401 . 115.9 no
Cl3 . C40 . H401 . 117.4 no
Cl5 . C40 . H401 . 84.1 no
Cl6 . C40 . H401 . 82.5 no
Cl4 . C40 . H402 . 101.8 no
Cl3 . C40 . H402 . 102.6 no
Cl5 . C40 . H402 . 115.2 no
Cl6 . C40 . H402 . 129.4 no
H401 . C40 . H402 . 109.5 no
C21 . O1 . C20 . 120.6(3) yes
H21 . O2 . H22 . 95.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N3 . H31 . N2 2_566 164 0.85 2.13 2.953(8) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-5 -2 6 x .
-1 2 3 x .
-3 -3 5 x .
-4 -2 6 x .
-1 2 2 x .
0 2 1 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2152742'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2022-02-17 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.3274(15)
_cell_length_b                   13.6558(16)
_cell_length_c                   15.1027(16)
_cell_angle_alpha                66.660(5)
_cell_angle_beta                 63.967(5)
_cell_angle_gamma                77.579(6)
_cell_volume                     2264.8(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C80 H80 Ag8 Cl2 N16 O16 P8 S8 
# Dc =      2.17 Fooo =   1458.00 Mu =     21.54 M =   2959.78
# Found Formula = C79 H72 Ag2 Cl2 N8 O10 P4 S4 
# Dc =      1.34 FOOO =    934.00 Mu =      7.10 M =   1832.29

_chemical_formula_sum            'C79 H72 Ag2 Cl2 N8 O10 P4 S4'
_chemical_formula_moiety         'C79 H72 Ag2 Cl2 N8 O10 P4 S4'
_chemical_compound_source        ?
_chemical_formula_weight         1832.29


_cell_measurement_reflns_used    263
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.170
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             934
_exptl_absorpt_coefficient_mu    0.710

# Sheldrick geometric approximatio 0.85 0.89 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      295
_diffrn_reflns_number            46525
_reflns_number_total             8697
_diffrn_reflns_av_R_equivalents  0.057
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8697 
# Theoretical number of reflections is about 17543 


_diffrn_reflns_theta_min         1.598
_diffrn_reflns_theta_max         25.860
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        25.343
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -14
_reflns_limit_h_max              16
_reflns_limit_k_min              -14
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.44
_refine_diff_density_max         0.68


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     18
_refine_ls_number_parameters     502
_oxford_refine_ls_R_factor_ref   0.0479
_refine_ls_wR_factor_ref         0.1002
_refine_ls_goodness_of_fit_ref   1.0001
_refine_ls_shift/su_max          0.0003905
_refine_ls_shift/su_mean         0.0000235


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8666
_refine_ls_R_factor_all          0.0938
_refine_ls_wR_factor_all         0.1251

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5682
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_gt          0.1002

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.19 3.84 1.34 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ag1 Ag 0.97917(3) 0.55575(4) 0.38233(3) 0.0473 1.0000 Uani . U . . . .
P1 P 0.77354(10) 0.53690(12) 0.43528(10) 0.0436 1.0000 Uani . U . . . .
P2 P 1.06621(10) 0.64239(12) 0.19029(10) 0.0437 1.0000 Uani . . . . . .
S1 S 1.01339(10) 0.64641(12) 0.48927(10) 0.0465 1.0000 Uani . U . . . .
S2 S 0.88260(12) 0.84697(12) 0.41692(11) 0.0577 1.0000 Uani . . . . . .
N1 N 0.8023(4) 0.7056(4) 0.5987(4) 0.0550 1.0000 Uani . . . . . .
N2 N 0.7232(4) 0.7874(4) 0.5886(4) 0.0568 1.0000 Uani . . . . . .
N3 N 0.6824(4) 0.9514(4) 0.4818(4) 0.0678 1.0000 Uani . . . . . .
N4 N 0.4404(5) 0.8324(5) 0.7320(4) 0.0702 1.0000 Uani . . . . . .
O1 O 0.8427(3) 0.7377(3) 0.2515(3) 0.0481 1.0000 Uani . . . . . .
O2 O 0.8108(5) 1.0714(5) 0.2766(4) 0.1064 1.0000 Uani . . . . . .
O3 O 0.5171(4) 0.7702(5) 0.7521(4) 0.0955 1.0000 Uani . . . . . .
O4 O 0.4574(4) 0.8888(4) 0.6427(4) 0.0752 1.0000 Uani . . . . . .
O5 O 0.3492(4) 0.8303(4) 0.8034(4) 0.0891 1.0000 Uani . . . . . .
Cl1 Cl 0.1664(11) 0.8748(10) 0.4701(10) 0.147(4) 0.2500 Uiso D . . . . .
Cl2 Cl 0.1777(14) 1.0746(11) 0.3226(12) 0.189(6) 0.2500 Uiso D . . . . .
Cl3 Cl 0.4207(13) 0.1373(12) 0.0090(12) 0.175(5) 0.2500 Uiso D . . . . .
Cl4 Cl 0.5248(11) -0.0257(9) 0.1156(10) 0.146(4) 0.2500 Uiso D . . . . .
C1 C 0.8919(4) 0.7236(4) 0.5153(4) 0.0458 1.0000 Uani . . . . . .
C2 C 0.7494(5) 0.8660(5) 0.5013(4) 0.0532 1.0000 Uani . . . . . .
C3 C 0.7597(4) 0.4718(4) 0.3571(4) 0.0437 1.0000 Uani . . . . . .
C4 C 0.6718(4) 0.4934(5) 0.3258(4) 0.0533 1.0000 Uani . . . . . .
C5 C 0.6645(5) 0.4407(5) 0.2677(5) 0.0609 1.0000 Uani . . . . . .
C6 C 0.7462(5) 0.3658(6) 0.2387(5) 0.0671 1.0000 Uani . . . . . .
C7 C 0.8353(5) 0.3443(6) 0.2679(5) 0.0715 1.0000 Uani . . . . . .
C8 C 0.8411(5) 0.3968(5) 0.3270(5) 0.0577 1.0000 Uani . . . . . .
C9 C 0.6900(4) 0.4569(4) 0.5706(4) 0.0423 1.0000 Uani . . . . . .
C10 C 0.6299(4) 0.3731(4) 0.5960(4) 0.0510 1.0000 Uani . . . . . .
C11 C 0.5685(5) 0.3156(5) 0.6995(5) 0.0615 1.0000 Uani . . . . . .
C12 C 0.5677(5) 0.3436(5) 0.7771(5) 0.0630 1.0000 Uani . . . . . .
C13 C 0.6278(5) 0.4260(5) 0.7539(4) 0.0601 1.0000 Uani . . . . . .
C14 C 0.6893(5) 0.4804(5) 0.6517(4) 0.0545 1.0000 Uani . . . . . .
C15 C 0.6886(4) 0.6604(4) 0.4118(4) 0.0431 1.0000 Uani . . . . . .
C16 C 0.5813(4) 0.6744(5) 0.4842(4) 0.0510 1.0000 Uani . . . . . .
C17 C 0.5211(5) 0.7722(5) 0.4634(5) 0.0566 1.0000 Uani . . . . . .
C18 C 0.5667(5) 0.8545(5) 0.3726(5) 0.0610 1.0000 Uani . . . . . .
C19 C 0.6728(5) 0.8444(5) 0.3008(5) 0.0570 1.0000 Uani . . . . . .
C20 C 0.7326(4) 0.7470(4) 0.3208(4) 0.0444 1.0000 Uani . . . . . .
C21 C 0.8629(4) 0.7078(4) 0.1682(4) 0.0457 1.0000 Uani . . . . . .
C22 C 0.7873(4) 0.7216(5) 0.1240(4) 0.0535 1.0000 Uani . . . . . .
C23 C 0.8156(5) 0.6884(5) 0.0417(4) 0.0615 1.0000 Uani . . . . . .
C24 C 0.9182(5) 0.6429(6) 0.0001(4) 0.0642 1.0000 Uani . . . . . .
C25 C 0.9969(5) 0.6305(5) 0.0424(4) 0.0562 1.0000 Uani . . . . . .
C26 C 0.9685(4) 0.6621(4) 0.1284(4) 0.0450 1.0000 Uani . . . . . .
C27 C 1.1863(4) 0.5706(5) 0.1219(4) 0.0474 1.0000 Uani . . . . . .
C28 C 1.2701(4) 0.6188(5) 0.0249(4) 0.0542 1.0000 Uani . . . . . .
C29 C 1.3588(5) 0.5577(6) -0.0207(4) 0.0623 1.0000 Uani . . . . . .
C30 C 1.3662(5) 0.4506(6) 0.0257(5) 0.0655 1.0000 Uani . . . . . .
C31 C 1.2845(5) 0.4023(5) 0.1200(5) 0.0622 1.0000 Uani . . . . . .
C32 C 1.1951(4) 0.4615(5) 0.1687(4) 0.0539 1.0000 Uani . . . . . .
C33 C 1.1131(4) 0.7751(5) 0.1453(4) 0.0503 1.0000 Uani . . . . . .
C34 C 1.1663(5) 0.7946(5) 0.1971(5) 0.0613 1.0000 Uani . . . . . .
C35 C 1.2050(6) 0.8942(6) 0.1647(6) 0.0771 1.0000 Uani . . . . . .
C36 C 1.1914(6) 0.9751(6) 0.0808(6) 0.0833 1.0000 Uani . . . . . .
C37 C 1.1408(6) 0.9578(6) 0.0267(6) 0.0798 1.0000 Uani . . . . . .
C38 C 1.1009(5) 0.8582(5) 0.0603(5) 0.0689 1.0000 Uani . . . . . .
C39 C 0.9153(7) 1.0815(7) 0.2038(6) 0.1088 1.0000 Uani . . . . . .
C40 C 0.2553(12) 0.9642(16) 0.364(2) 0.106(11) 0.2500 Uiso D . . . . .
C41 C 0.502(2) 0.1089(10) 0.0769(19) 0.072(7) 0.2500 Uiso D . . . . .
H31 H 0.6117 0.9449 0.5136 0.0809 1.0000 Uiso R . . . . .
H32 H 0.7036 0.9998 0.4200 0.0807 1.0000 Uiso R . . . . .
H41 H 0.6170 0.5444 0.3440 0.0629 1.0000 Uiso R . . . . .
H51 H 0.6045 0.4555 0.2479 0.0731 1.0000 Uiso R . . . . .
H61 H 0.7413 0.3289 0.2002 0.0808 1.0000 Uiso R . . . . .
H71 H 0.8906 0.2940 0.2485 0.0860 1.0000 Uiso R . . . . .
H81 H 0.8995 0.3814 0.3472 0.0697 1.0000 Uiso R . . . . .
H101 H 0.6284 0.3543 0.5435 0.0620 1.0000 Uiso R . . . . .
H111 H 0.5280 0.2586 0.7158 0.0728 1.0000 Uiso R . . . . .
H121 H 0.5259 0.3058 0.8456 0.0751 1.0000 Uiso R . . . . .
H131 H 0.6267 0.4438 0.8072 0.0710 1.0000 Uiso R . . . . .
H141 H 0.7321 0.5357 0.6367 0.0647 1.0000 Uiso R . . . . .
H161 H 0.5498 0.6188 0.5465 0.0600 1.0000 Uiso R . . . . .
H171 H 0.4509 0.7801 0.5126 0.0678 1.0000 Uiso R . . . . .
H181 H 0.5254 0.9184 0.3588 0.0739 1.0000 Uiso R . . . . .
H191 H 0.7042 0.9017 0.2409 0.0669 1.0000 Uiso R . . . . .
H221 H 0.7165 0.7538 0.1510 0.0637 1.0000 Uiso R . . . . .
H231 H 0.7638 0.6980 0.0128 0.0739 1.0000 Uiso R . . . . .
H241 H 0.9360 0.6196 -0.0552 0.0759 1.0000 Uiso R . . . . .
H251 H 1.0674 0.6014 0.0131 0.0659 1.0000 Uiso R . . . . .
H281 H 1.2654 0.6916 -0.0089 0.0641 1.0000 Uiso R . . . . .
H291 H 1.4143 0.5916 -0.0844 0.0748 1.0000 Uiso R . . . . .
H301 H 1.4264 0.4104 -0.0068 0.0789 1.0000 Uiso R . . . . .
H311 H 1.2872 0.3294 0.1517 0.0746 1.0000 Uiso R . . . . .
H321 H 1.1413 0.4277 0.2335 0.0640 1.0000 Uiso R . . . . .
H341 H 1.1761 0.7408 0.2542 0.0728 1.0000 Uiso R . . . . .
H351 H 1.2399 0.9048 0.1997 0.0918 1.0000 Uiso R . . . . .
H361 H 1.2161 1.0422 0.0598 0.0989 1.0000 Uiso R . . . . .
H371 H 1.1344 1.0118 -0.0319 0.0971 1.0000 Uiso R . . . . .
H381 H 1.0646 0.8472 0.0245 0.0832 1.0000 Uiso R . . . . .
H391 H 0.9679 1.0761 0.2342 0.1612 1.0000 Uiso R . . . . .
H392 H 0.9200 1.1507 0.1483 0.1611 1.0000 Uiso R . . . . .
H393 H 0.9334 1.0250 0.1749 0.1612 1.0000 Uiso R . . . . .
H394 H 0.6543 0.7764 0.6295 0.0669 1.0000 Uiso R . . . . .
H401 H 0.3069 0.9834 0.3822 0.1170 0.2500 Uiso R . . . . .
H402 H 0.2973 0.9341 0.3091 0.1171 0.2500 Uiso R . . . . .
H411 H 0.5711 0.1438 0.0345 0.0777 0.2500 Uiso R . . . . .
H412 H 0.4634 0.1302 0.1366 0.0780 0.2500 Uiso R . . . . .
H21 H 0.7576 1.0940 0.2546 0.1619 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.13867(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 . S1 2_766 2.6833(15) yes
Ag1 . Ag1 2_766 3.5127(9) yes
Ag1 . P1 . 2.5363(13) yes
Ag1 . P2 . 2.4649(13) yes
Ag1 . S1 . 2.6120(14) yes
P1 . C3 . 1.819(5) yes
P1 . C9 . 1.835(5) yes
P1 . C15 . 1.818(5) yes
P2 . C26 . 1.832(5) yes
P2 . C27 . 1.807(5) yes
P2 . C33 . 1.810(6) yes
S1 . C1 . 1.709(6) yes
S2 . C1 . 1.775(5) yes
S2 . C2 . 1.709(6) yes
N1 . N2 . 1.372(6) yes
N1 . C1 . 1.279(6) yes
N2 . C2 . 1.284(7) yes
N2 . H394 . 0.857 no
N3 . C2 . 1.324(7) yes
N3 . H31 . 0.856 no
N3 . H32 . 0.865 no
N4 . O3 . 1.245(7) yes
N4 . O4 . 1.203(6) yes
N4 . O5 . 1.217(6) yes
O1 . C20 . 1.394(6) yes
O1 . C21 . 1.373(6) yes
O2 . C39 . 1.337(9) yes
O2 . H21 . 0.860 no
Cl1 . C40 . 1.696(5) yes
Cl2 . C40 . 1.697(5) yes
Cl3 . C41 . 1.695(5) yes
Cl4 . C41 . 1.696(5) yes
C3 . C4 . 1.382(7) yes
C3 . C8 . 1.376(8) yes
C4 . C5 . 1.380(8) yes
C4 . H41 . 0.922 no
C5 . C6 . 1.371(9) yes
C5 . H51 . 0.929 no
C6 . C7 . 1.377(9) yes
C6 . H61 . 0.936 no
C7 . C8 . 1.381(8) yes
C7 . H71 . 0.924 no
C8 . H81 . 0.911 no
C9 . C10 . 1.370(7) yes
C9 . C14 . 1.379(7) yes
C10 . C11 . 1.382(7) yes
C10 . H101 . 0.933 no
C11 . C12 . 1.365(8) yes
C11 . H111 . 0.933 no
C12 . C13 . 1.364(8) yes
C12 . H121 . 0.917 no
C13 . C14 . 1.359(7) yes
C13 . H131 . 0.923 no
C14 . H141 . 0.940 no
C15 . C16 . 1.398(7) yes
C15 . C20 . 1.391(7) yes
C16 . C17 . 1.397(8) yes
C16 . H161 . 0.928 no
C17 . C18 . 1.361(8) yes
C17 . H171 . 0.922 no
C18 . C19 . 1.372(8) yes
C18 . H181 . 0.926 no
C19 . C20 . 1.390(8) yes
C19 . H191 . 0.924 no
C21 . C22 . 1.380(7) yes
C21 . C26 . 1.381(7) yes
C22 . C23 . 1.362(8) yes
C22 . H221 . 0.936 no
C23 . C24 . 1.357(8) yes
C23 . H231 . 0.929 no
C24 . C25 . 1.402(8) yes
C24 . H241 . 0.926 no
C25 . C26 . 1.400(7) yes
C25 . H251 . 0.922 no
C27 . C28 . 1.394(7) yes
C27 . C32 . 1.377(8) yes
C28 . C29 . 1.372(8) yes
C28 . H281 . 0.923 no
C29 . C30 . 1.352(9) yes
C29 . H291 . 0.925 no
C30 . C31 . 1.361(8) yes
C30 . H301 . 0.930 no
C31 . C32 . 1.379(8) yes
C31 . H311 . 0.918 no
C32 . H321 . 0.924 no
C33 . C34 . 1.385(8) yes
C33 . C38 . 1.383(8) yes
C34 . C35 . 1.382(9) yes
C34 . H341 . 0.926 no
C35 . C36 . 1.366(10) yes
C35 . H351 . 0.907 no
C36 . C37 . 1.373(10) yes
C36 . H361 . 0.925 no
C37 . C38 . 1.384(9) yes
C37 . H371 . 0.925 no
C38 . H381 . 0.935 no
C39 . H391 . 0.969 no
C39 . H392 . 0.975 no
C39 . H393 . 0.968 no
C40 . H401 . 0.962 no
C40 . H402 . 0.962 no
C41 . H411 . 0.952 no
C41 . H412 . 0.949 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 2_766 Ag1 . Ag1 2_766 47.58(3) yes
S1 2_766 Ag1 . P1 . 87.97(4) yes
Ag1 2_766 Ag1 . P1 . 105.26(4) yes
S1 2_766 Ag1 . P2 . 132.84(5) yes
Ag1 2_766 Ag1 . P2 . 146.09(4) yes
P1 . Ag1 . P2 . 108.64(5) yes
S1 2_766 Ag1 . S1 . 96.90(4) yes
Ag1 2_766 Ag1 . S1 . 49.32(3) yes
P1 . Ag1 . S1 . 112.98(4) yes
P2 . Ag1 . S1 . 114.69(5) yes
Ag1 . P1 . C3 . 109.21(16) yes
Ag1 . P1 . C9 . 119.19(16) yes
C3 . P1 . C9 . 103.5(2) yes
Ag1 . P1 . C15 . 116.42(16) yes
C3 . P1 . C15 . 103.5(2) yes
C9 . P1 . C15 . 103.3(2) yes
Ag1 . P2 . C26 . 111.94(16) yes
Ag1 . P2 . C27 . 115.74(18) yes
C26 . P2 . C27 . 104.5(2) yes
Ag1 . P2 . C33 . 115.32(18) yes
C26 . P2 . C33 . 103.5(3) yes
C27 . P2 . C33 . 104.6(2) yes
Ag1 2_766 S1 . Ag1 . 83.10(4) yes
Ag1 2_766 S1 . C1 . 120.17(18) yes
Ag1 . S1 . C1 . 98.65(18) yes
C1 . S2 . C2 . 88.1(3) yes
N2 . N1 . C1 . 111.1(5) yes
N1 . N2 . C2 . 117.4(5) yes
N1 . N2 . H394 . 119.4 no
C2 . N2 . H394 . 120.1 no
C2 . N3 . H31 . 118.6 no
C2 . N3 . H32 . 119.2 no
H31 . N3 . H32 . 114.7 no
O3 . N4 . O4 . 119.2(6) yes
O3 . N4 . O5 . 118.4(6) yes
O4 . N4 . O5 . 122.3(6) yes
C20 . O1 . C21 . 119.0(4) yes
C39 . O2 . H21 . 117.0 no
S2 . C1 . S1 . 118.7(3) yes
S2 . C1 . N1 . 112.5(4) yes
S1 . C1 . N1 . 128.9(4) yes
S2 . C2 . N3 . 125.2(5) yes
S2 . C2 . N2 . 110.9(4) yes
N3 . C2 . N2 . 123.9(6) yes
P1 . C3 . C4 . 123.8(4) yes
P1 . C3 . C8 . 118.5(4) yes
C4 . C3 . C8 . 117.7(5) yes
C3 . C4 . C5 . 121.4(6) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.3 no
C4 . C5 . C6 . 120.0(6) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . C7 . 119.3(6) yes
C5 . C6 . H61 . 120.5 no
C7 . C6 . H61 . 120.1 no
C6 . C7 . C8 . 120.1(6) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 120.1 no
C7 . C8 . C3 . 121.3(6) yes
C7 . C8 . H81 . 119.9 no
C3 . C8 . H81 . 118.8 no
P1 . C9 . C10 . 123.6(4) yes
P1 . C9 . C14 . 118.6(4) yes
C10 . C9 . C14 . 117.8(5) yes
C9 . C10 . C11 . 121.0(5) yes
C9 . C10 . H101 . 120.5 no
C11 . C10 . H101 . 118.4 no
C10 . C11 . C12 . 119.1(6) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 120.7 no
C11 . C12 . C13 . 121.0(5) yes
C11 . C12 . H121 . 118.7 no
C13 . C12 . H121 . 120.3 no
C12 . C13 . C14 . 119.0(6) yes
C12 . C13 . H131 . 120.0 no
C14 . C13 . H131 . 121.0 no
C9 . C14 . C13 . 122.0(5) yes
C9 . C14 . H141 . 119.7 no
C13 . C14 . H141 . 118.3 no
P1 . C15 . C16 . 122.6(4) yes
P1 . C15 . C20 . 119.7(4) yes
C16 . C15 . C20 . 117.6(5) yes
C15 . C16 . C17 . 120.2(5) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 120.3(5) yes
C16 . C17 . H171 . 118.8 no
C18 . C17 . H171 . 120.9 no
C17 . C18 . C19 . 121.2(6) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 119.3 no
C18 . C19 . C20 . 118.7(5) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 120.7 no
O1 . C20 . C15 . 118.6(5) yes
O1 . C20 . C19 . 119.2(5) yes
C15 . C20 . C19 . 122.0(5) yes
O1 . C21 . C22 . 124.8(5) yes
O1 . C21 . C26 . 114.6(4) yes
C22 . C21 . C26 . 120.6(5) yes
C21 . C22 . C23 . 120.2(5) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 121.4(5) yes
C22 . C23 . H231 . 119.3 no
C24 . C23 . H231 . 119.3 no
C23 . C24 . C25 . 119.2(5) yes
C23 . C24 . H241 . 120.6 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 120.2(5) yes
C24 . C25 . H251 . 119.4 no
C26 . C25 . H251 . 120.4 no
P2 . C26 . C25 . 121.9(4) yes
P2 . C26 . C21 . 119.6(4) yes
C25 . C26 . C21 . 118.5(5) yes
P2 . C27 . C28 . 124.1(5) yes
P2 . C27 . C32 . 117.8(4) yes
C28 . C27 . C32 . 118.2(5) yes
C27 . C28 . C29 . 119.9(6) yes
C27 . C28 . H281 . 119.9 no
C29 . C28 . H281 . 120.2 no
C28 . C29 . C30 . 121.4(6) yes
C28 . C29 . H291 . 118.5 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . C31 . 119.4(6) yes
C29 . C30 . H301 . 120.2 no
C31 . C30 . H301 . 120.5 no
C30 . C31 . C32 . 120.7(6) yes
C30 . C31 . H311 . 120.5 no
C32 . C31 . H311 . 118.8 no
C31 . C32 . C27 . 120.4(5) yes
C31 . C32 . H321 . 119.6 no
C27 . C32 . H321 . 119.9 no
P2 . C33 . C34 . 118.6(4) yes
P2 . C33 . C38 . 123.6(5) yes
C34 . C33 . C38 . 117.8(6) yes
C33 . C34 . C35 . 120.7(6) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 119.1 no
C34 . C35 . C36 . 120.3(7) yes
C34 . C35 . H351 . 119.0 no
C36 . C35 . H351 . 120.7 no
C35 . C36 . C37 . 120.4(7) yes
C35 . C36 . H361 . 120.5 no
C37 . C36 . H361 . 119.2 no
C36 . C37 . C38 . 119.0(7) yes
C36 . C37 . H371 . 120.3 no
C38 . C37 . H371 . 120.7 no
C37 . C38 . C33 . 121.8(6) yes
C37 . C38 . H381 . 118.9 no
C33 . C38 . H381 . 119.4 no
O2 . C39 . H391 . 110.8 no
O2 . C39 . H392 . 109.0 no
H391 . C39 . H392 . 109.7 no
O2 . C39 . H393 . 108.7 no
H391 . C39 . H393 . 109.1 no
H392 . C39 . H393 . 109.6 no
Cl2 . C40 . Cl1 . 107.6(8) yes
Cl2 . C40 . H401 . 109.1 no
Cl1 . C40 . H401 . 110.1 no
Cl2 . C40 . H402 . 111.0 no
Cl1 . C40 . H402 . 110.4 no
H401 . C40 . H402 . 108.6 no
Cl4 . C41 . Cl3 . 105.3(8) yes
Cl4 . C41 . H411 . 111.1 no
Cl3 . C41 . H411 . 111.4 no
Cl4 . C41 . H412 . 109.7 no
Cl3 . C41 . H412 . 109.4 no
H411 . C41 . H412 . 109.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N3 . H31 . O4 . 157 0.86 2.14 2.948(11) yes
N3 . H32 . O2 . 155 0.86 1.97 2.783(11) yes
C14 . H141 . N1 . 166 0.94 2.45 3.370(11) yes
C28 . H281 . O5 1_654 139 0.92 2.60 3.347(11) yes
N2 . H394 . O3 . 158 0.86 1.94 2.750(11) yes
O2 . H21 . N4 2_676 155 0.86 2.56 3.362(11) yes
O2 . H21 . O5 2_676 169 0.86 1.90 2.748(11) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
