Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Catherine E Housecroft'
; ? # Address for author 1
;
; ? # Footnote for author 1
;
'Edwin C. Constable'
; ? # Address 2
;
; ? # Footnote 2
;
'Markus Neuburger' '' ''
'Sebastien Reymann' '' ''
'Silvia Schaffner' '' ''

_publ_contact_author_name        'Catherine E Housecroft'
_publ_contact_author_email       CATHERINE.HOUSECROFT@UNIBAS.CH

_publ_section_title              
;
A new twist to 3,6-bis(2-pyridyl)-1,2,4,5-tetrazine
complexes of silver(I)
;
_journal_coden_ASTM              ?
_journal_coeditor_code           ?
_journal_coeditor_name           ?
_journal_coeditor_notes          ?
_journal_date_accepted           ?
_journal_date_from_coeditor      ?
_journal_date_printers_final     ?
_journal_date_printers_first     ?
_journal_date_proofs_in          ?
_journal_date_proofs_out         ?

# PROCESSING SUMMARY (IUCr Office Use Only):
_journal_date_recd_electronic    ?
_journal_date_to_coeditor        ?
_journal_issue                   ?
_journal_page_last               ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?
_journal_techeditor_code         ?
_journal_techeditor_notes        ?
_publ_contact_author_address     
; Chemical Crystallography Laboratory,
Department of Chemistry,
University of Oxford,
Chemistry Research Laboratory,
Mansfield Road,
Oxford, OX1 3TA, UK.
;
_publ_contact_author_fax         '+44 1865 285018'

_publ_contact_author_phone       '+44 1865 285024'

# Check this file using the IUCr facility at:
# http://journals.iucr.org/services/cif/checking/checkfull.html

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_contact_letter             
; Please consider this CIF submission for
publication as a Short Format Paper in Acta
Crystallographica C. The figures have been
sent by mail.
;
_publ_requested_category         CO # choose from: FI FM FO CI CM CO AD
_publ_requested_coeditor_name    'Prof William Clegg'

# Attachment 'Tetrazine_silver.cif'

data_CRYSTALS_cif
_database_code_depnum_ccdc_archive 'CCDC 679521'
_audit_creation_date             05-10-12
_audit_creation_method           CRYSTALS_ver_12.24

_oxford_structure_analysis_title '11111155 sr225e_2_173k'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   18.2439(2)
_cell_length_b                   14.5934(2)
_cell_length_c                   8.42800(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2243.88(5)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P m m n '
_symmetry_space_group_name_Hall  '-P 2ab 2a'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y,z
x+1/2,-y,-z
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y+1/2,z
x+1/2,y+1/2,-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 57.7997
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -1.0850 1.1010 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'
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'
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'
F 0.0140 0.0100 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'

_cell_formula_units_Z            2
_chemical_formula_sum            'C40 H27 Ag2 F6 N19 O6 S2'
_chemical_formula_moiety         'C36 H24 Ag2 N18, 2(C F3 O3 S), C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         1263.63

_cell_measurement_reflns_used    3051
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28
_cell_measurement_temperature    173

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.16

_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_meas      ?
# Non-dispersive F(000):
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    1.064

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.92
# Sheldrick geometric definitions 0.88 0.92

_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_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      173
_diffrn_reflns_number            5349
_reflns_number_total             2860
_diffrn_reflns_av_R_equivalents  0.006
# Number of reflections with Friedels Law is 2860
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 2675

_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         27.871
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        27.871
_diffrn_measured_fraction_theta_full 0.996

_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_reflns_limit_h_min              0
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              11

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -1.03
_refine_diff_density_max         1.47

_refine_ls_number_reflns         2081
_refine_ls_number_restraints     6
_refine_ls_number_parameters     200

#_refine_ls_R_factor_ref 0.0632
_refine_ls_wR_factor_ref         0.0719
_refine_ls_goodness_of_fit_ref   1.0738

#_reflns_number_all 2853
_refine_ls_R_factor_all          0.0996
_refine_ls_wR_factor_all         0.1010

# The I/u(I) cutoff below was used for refinement as
# well as the _gt R-factors:
_reflns_threshold_expression     I>1.20u(I)
_reflns_number_gt                2081
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_gt          0.0719

_refine_ls_shift/su_max          0.000131

# 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 F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, 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/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.576 0.606 0.210
;
_publ_section_abstract           # Text of the abstract
; ?
;
_publ_section_comment            # Text of the paper
; ?
;
_publ_section_acknowledgements   # Acknowledgments
; ?
;
_publ_section_figure_captions    # Captions to figures
; ?
;

_publ_section_exptl_refinement   # see also _refine_ls_hydrogen
; H atoms placed geometrically after each cycle
;

_publ_section_exptl_prep         
; ?
;

# End of 'script/refcif.dat'

# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution
of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K., Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Nonius BV, COLLECT Software, (1997-2001)

Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods Enzymol.
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994),
Acta Cryst, A50, 411-437

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;

# 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 0.13240(3) 0.2500 0.46562(5) 0.0680 1.0000 Uani S T . . . .
S1 S 0.2500 0.49133(16) 0.1476(2) 0.0768 1.0000 Uani S T . . . .
N1 N 0.0625(2) 0.3782(3) 0.5855(4) 0.0710 1.0000 Uani . . . . . .
N2 N 0.21373(19) 0.3653(3) 0.6040(4) 0.0623 1.0000 Uani . . . . . .
N3 N 0.2133(2) 0.5190(4) 0.6922(5) 0.0746 1.0000 Uani . . . . . .
N4 N 0.0637(5) 0.2500 0.2177(6) 0.0973 1.0000 Uani S T . . . .
N5 N 0.2132(4) 0.2500 0.2250(5) 0.0750 1.0000 Uani S T . . . .
N6 N 0.2139(5) 0.2500 -0.0565(7) 0.1003 1.0000 Uani S T . . . .
N7 N 0.1438(9) 0.7500 0.543(2) 0.1119 0.5000 Uani S T . . . .
C1 C -0.0110(3) 0.3828(5) 0.5935(6) 0.0822 1.0000 Uani . . . . . .
C2 C -0.0493(3) 0.4463(5) 0.6853(7) 0.0840 1.0000 Uani . . . . . .
C3 C -0.0104(3) 0.5041(5) 0.7786(7) 0.0824 1.0000 Uani . . . . . .
C4 C 0.0653(3) 0.5029(4) 0.7715(6) 0.0756 1.0000 Uani . . . . . .
C5 C 0.0990(2) 0.4407(4) 0.6726(5) 0.0660 1.0000 Uani . . . . . .
C6 C 0.1796(2) 0.4401(4) 0.6574(5) 0.0603 1.0000 Uani . . . . . .
C7 C -0.0098(6) 0.2500 0.2135(8) 0.0992 1.0000 Uani S T . . . .
C8 C -0.0515(6) 0.2500 0.0759(9) 0.0831 1.0000 Uani S T . . . .
C9 C -0.0139(6) 0.2500 -0.0646(8) 0.0784 1.0000 Uani S T . . . .
C10 C 0.0614(5) 0.2500 -0.0643(7) 0.0725 1.0000 Uani S T . . . .
C11 C 0.0984(5) 0.2500 0.0785(7) 0.0666 1.0000 Uani S T . . . .
C12 C 0.1796(5) 0.2500 0.0827(7) 0.0742 1.0000 Uani S T . . . .
C13 C 0.2500 0.6149(6) 0.1136(8) 0.0726 1.0000 Uani S T . . . .
C14 C 0.2103(4) 0.750000(7) 0.5700 0.0779 0.5000 Uani S T . . . .
C15 C 0.2897(4) 0.750000(7) 0.5700 0.0779 0.5000 Uani S T . . . .
F1 F 0.2500 0.6402(4) -0.0380(7) 0.1326 1.0000 Uani S T . . . .
F2 F 0.1920(2) 0.6571(4) 0.1678(9) 0.1548 1.0000 Uani . . . . . .
O1 O 0.2500 0.4905(8) 0.3149(10) 0.1529 1.0000 Uani S T . . . .
O2 O 0.1850(2) 0.4635(4) 0.0725(8) 0.1172 1.0000 Uani . . . . . .
H11 H -0.0388 0.3396 0.5318 0.0969 1.0000 Uiso . . . . . .
H21 H -0.1020 0.4490 0.6825 0.1002 1.0000 Uiso . . . . . .
H31 H -0.0352 0.5463 0.8487 0.0984 1.0000 Uiso . . . . . .
H41 H 0.0941 0.5448 0.8342 0.0903 1.0000 Uiso . . . . . .
H71 H -0.0354 0.2500 0.3125 0.1189 1.0000 Uiso . . . . . .
H81 H -0.1043 0.2500 0.0799 0.0996 1.0000 Uiso . . . . . .
H91 H -0.0402 0.2500 -0.1636 0.0939 1.0000 Uiso . . . . . .
H101 H 0.0881 0.2500 -0.1627 0.0869 1.0000 Uiso . . . . . .
H151 H 0.3068 0.7500 0.6774 0.0929 0.5000 Uiso . . . . . .
H152 H 0.3068 0.8037 0.5163 0.0929 0.5000 Uiso . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0539(3) 0.1234(5) 0.0269(3) 0.0000 -0.00057(16) 0.0000
S1 0.0436(7) 0.1326(16) 0.0542(9) 0.0268(10) 0.0000 0.0000
N1 0.063(2) 0.109(3) 0.0401(16) 0.0153(19) 0.0018(16) -0.007(2)
N2 0.0581(18) 0.095(3) 0.0335(14) 0.0147(17) -0.0016(13) 0.0017(19)
N3 0.064(2) 0.105(3) 0.055(2) 0.011(2) -0.0001(18) 0.006(2)
N4 0.102(5) 0.161(7) 0.028(2) 0.0000 -0.005(3) 0.0000
N5 0.104(4) 0.097(4) 0.024(2) 0.0000 -0.004(2) 0.0000
N6 0.113(5) 0.160(7) 0.028(2) 0.0000 -0.002(3) 0.0000
N7 0.060(8) 0.166(17) 0.110(15) 0.0000 -0.010(7) 0.0000
C1 0.061(3) 0.129(5) 0.056(3) 0.026(3) 0.001(2) -0.009(3)
C2 0.061(3) 0.127(5) 0.064(3) 0.034(3) 0.008(2) 0.008(3)
C3 0.065(3) 0.116(4) 0.066(3) 0.016(3) 0.001(3) 0.019(3)
C4 0.064(3) 0.104(4) 0.058(3) 0.012(3) -0.005(2) 0.018(3)
C5 0.057(2) 0.102(3) 0.0390(18) 0.019(2) -0.0055(17) 0.002(2)
C6 0.058(2) 0.087(3) 0.0357(17) 0.0154(19) -0.0031(16) -0.001(2)
C7 0.104(6) 0.159(8) 0.034(3) 0.0000 -0.001(4) 0.0000
C8 0.112(6) 0.094(5) 0.044(3) 0.0000 -0.014(4) 0.0000
C9 0.109(6) 0.090(5) 0.037(3) 0.0000 -0.016(3) 0.0000
C10 0.113(6) 0.076(4) 0.029(2) 0.0000 -0.004(3) 0.0000
C11 0.096(5) 0.072(4) 0.032(2) 0.0000 -0.003(3) 0.0000
C12 0.101(5) 0.099(5) 0.023(2) 0.0000 -0.002(3) 0.0000
C13 0.046(3) 0.116(6) 0.055(3) -0.003(4) 0.0000 0.0000
C14 0.048(3) 0.111(6) 0.075(4) 0.000000(7) 0.0121 0.000000(7)
C15 0.048(3) 0.111(6) 0.075(4) 0.000000(7) -0.0121 0.000000(7)
F1 0.220(8) 0.103(4) 0.075(4) 0.012(3) 0.0000 0.0000
F2 0.095(3) 0.147(4) 0.222(6) 0.029(4) 0.065(4) 0.011(3)
O1 0.156(7) 0.230(10) 0.072(4) 0.072(6) 0.0000 0.0000
O2 0.077(3) 0.123(3) 0.151(5) 0.037(3) -0.042(3) -0.019(3)

_refine_ls_extinction_coef       130(20)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_oxford_refine_ls_scale          0.1696(7)
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 . N1 5_555 2.480(5) yes
Ag1 . N2 5_555 2.528(4) yes
Ag1 . N1 . 2.480(5) yes
Ag1 . N2 . 2.528(4) yes
Ag1 . N4 . 2.437(6) yes
Ag1 . N5 . 2.507(6) yes
S1 . O2 3_555 1.405(5) yes
S1 . C13 . 1.826(9) yes
S1 . O1 . 1.410(8) yes
S1 . O2 . 1.405(5) yes
N1 . C1 . 1.345(6) yes
N1 . C5 . 1.348(7) yes
N2 . N2 3_555 1.323(7) yes
N2 . C6 . 1.335(6) yes
N3 . N3 3_555 1.340(8) yes
N3 . C6 . 1.338(7) yes
N4 . C7 . 1.341(13) yes
N4 . C11 . 1.333(9) yes
N5 . N5 3_555 1.344(14) yes
N5 . C12 . 1.347(8) yes
N6 . N6 3_555 1.317(18) yes
N6 . C12 . 1.330(9) yes
N7 . H152 3_555 1.216 no
N7 . H152 7_565 1.216 no
N7 . C15 7_565 1.235(17) yes
N7 . C14 . 1.235(17) yes
C1 . C2 . 1.395(9) yes
C1 . H11 . 0.961 no
C2 . C3 . 1.354(9) yes
C2 . H21 . 0.961 no
C3 . C4 . 1.383(7) yes
C3 . H31 . 0.966 no
C4 . C5 . 1.377(8) yes
C4 . H41 . 0.965 no
C5 . C6 . 1.475(6) yes
C7 . C8 . 1.386(11) yes
C7 . H71 . 0.956 no
C8 . C9 . 1.368(12) yes
C8 . H81 . 0.963 no
C9 . C10 . 1.375(13) yes
C9 . H91 . 0.962 no
C10 . C11 . 1.379(9) yes
C10 . H101 . 0.961 no
C11 . C12 . 1.482(12) yes
C13 . F2 3_555 1.307(6) yes
C13 . F1 . 1.330(9) yes
C13 . F2 . 1.307(6) yes
C14 . C15 . 1.448(13) yes
C15 . H152 5_565 0.958 no
C15 . H151 . 0.958 no
C15 . H152 . 0.958 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
N1 5_555 Ag1 . N2 5_555 67.18(14) yes
N1 5_555 Ag1 . N1 . 97.97(18) yes
N2 5_555 Ag1 . N1 . 128.04(12) yes
N1 5_555 Ag1 . N2 . 128.04(12) yes
N2 5_555 Ag1 . N2 . 83.42(17) yes
N1 . Ag1 . N2 . 67.18(14) yes
N1 5_555 Ag1 . N4 . 94.85(15) yes
N2 5_555 Ag1 . N4 . 134.23(10) yes
N1 . Ag1 . N4 . 94.85(15) yes
N2 . Ag1 . N4 . 134.23(10) yes
N1 5_555 Ag1 . N5 . 129.20(9) yes
N2 5_555 Ag1 . N5 . 91.61(13) yes
N1 . Ag1 . N5 . 129.20(9) yes
N2 . Ag1 . N5 . 91.61(13) yes
N4 . Ag1 . N5 . 67.0(2) yes
O2 3_555 S1 . C13 . 102.4(2) yes
O2 3_555 S1 . O1 . 116.6(3) yes
C13 . S1 . O1 . 99.5(5) yes
O2 3_555 S1 . O2 . 115.3(6) yes
C13 . S1 . O2 . 102.4(2) yes
O1 . S1 . O2 . 116.6(3) yes
Ag1 . N1 . C1 . 124.9(4) yes
Ag1 . N1 . C5 . 118.5(3) yes
C1 . N1 . C5 . 115.6(5) yes
Ag1 . N2 . N2 3_555 125.94(9) yes
Ag1 . N2 . C6 . 115.2(3) yes
N2 3_555 N2 . C6 . 117.8(3) yes
N3 3_555 N3 . C6 . 117.3(3) yes
Ag1 . N4 . C7 . 122.5(5) yes
Ag1 . N4 . C11 . 120.7(6) yes
C7 . N4 . C11 . 116.8(7) yes
Ag1 . N5 . N5 3_555 126.01(14) yes
Ag1 . N5 . C12 . 116.9(5) yes
N5 3_555 N5 . C12 . 117.1(5) yes
N6 3_555 N6 . C12 . 118.1(5) yes
H152 3_555 N7 . H152 7_565 80.244 no
H152 3_555 N7 . C15 7_565 45.985 no
H152 7_565 N7 . C15 7_565 45.985 no
H152 3_555 N7 . C14 . 45.984 no
H152 7_565 N7 . C14 . 45.984 no
N1 . C1 . C2 . 124.1(6) yes
N1 . C1 . H11 . 117.758 no
C2 . C1 . H11 . 118.136 no
C1 . C2 . C3 . 118.2(5) yes
C1 . C2 . H21 . 120.919 no
C3 . C2 . H21 . 120.831 no
C2 . C3 . C4 . 119.4(6) yes
C2 . C3 . H31 . 120.428 no
C4 . C3 . H31 . 120.195 no
C3 . C4 . C5 . 118.8(6) yes
C3 . C4 . H41 . 120.834 no
C5 . C4 . H41 . 120.399 no
C4 . C5 . N1 . 123.7(4) yes
C4 . C5 . C6 . 120.1(5) yes
N1 . C5 . C6 . 116.2(4) yes
C5 . C6 . N3 . 115.7(4) yes
C5 . C6 . N2 . 119.9(4) yes
N3 . C6 . N2 . 124.3(4) yes
N4 . C7 . C8 . 124.7(8) yes
N4 . C7 . H71 . 117.720 no
C8 . C7 . H71 . 117.531 no
C7 . C8 . C9 . 116.7(9) yes
C7 . C8 . H81 . 121.256 no
C9 . C8 . H81 . 122.052 no
C8 . C9 . C10 . 120.0(7) yes
C8 . C9 . H91 . 120.096 no
C10 . C9 . H91 . 119.949 no
C9 . C10 . C11 . 119.4(7) yes
C9 . C10 . H101 . 120.313 no
C11 . C10 . H101 . 120.336 no
C10 . C11 . N4 . 122.4(8) yes
C10 . C11 . C12 . 120.6(6) yes
N4 . C11 . C12 . 117.0(6) yes
C11 . C12 . N5 . 118.4(6) yes
C11 . C12 . N6 . 116.7(6) yes
N5 . C12 . N6 . 124.8(8) yes
S1 . C13 . F2 3_555 114.2(4) yes
S1 . C13 . F1 . 115.1(6) yes
F2 3_555 C13 . F1 . 101.8(5) yes
S1 . C13 . F2 . 114.2(4) yes
F2 3_555 C13 . F2 . 108.2(8) yes
F1 . C13 . F2 . 101.8(5) yes
N7 . C14 . C15 . 169.5(9) yes
C14 . C15 . H151 . 109.047 no
H152 5_565 C15 . H151 . 109.891 no
C14 . C15 . H152 . 109.047 no
H151 . C15 . H152 . 109.892 no

_refine_special_details          
;
The restraints have been used to
control the refinement of positions and U-values
of the disordered CH3CN situated on
a mirror plane.
;


