# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_anx_em2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H25 N O5'
_chemical_formula_weight         455.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.3483(3)
_cell_length_b                   13.1679(3)
_cell_length_c                   14.9704(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.528(2)
_cell_angle_gamma                90.00
_cell_volume                     2175.01(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    7974
_cell_measurement_theta_min      4.4030
_cell_measurement_theta_max      76.5980

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         14090
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13529
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.43
_diffrn_reflns_theta_max         76.84
_reflns_number_total             4527
_reflns_number_gt                3831
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+3.3228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4527
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.69960(15) 1.23764(12) -0.08834(11) 0.0255(4) Uani 1 1 d . . .
O1 O 0.72484(14) 0.82638(11) 0.20320(10) 0.0194(3) Uani 1 1 d . . .
O3 O 0.45449(14) 1.19099(12) 0.35542(11) 0.0213(3) Uani 1 1 d . . .
O4 O 0.25859(14) 1.36992(13) 0.08408(12) 0.0266(4) Uani 1 1 d . . .
O5 O -0.01992(14) 1.08588(15) 0.18115(12) 0.0299(4) Uani 1 1 d . . .
H5 H -0.0836 1.0703 0.1423 0.036 Uiso 1 1 calc R . .
N1 N 0.78298(15) 1.01407(14) 0.04976(12) 0.0163(4) Uani 1 1 d . . .
C1 C 0.5763(2) 0.93876(17) -0.06871(15) 0.0204(4) Uani 1 1 d . . .
H1 H 0.5052 0.9132 -0.1092 0.024 Uiso 1 1 calc R . .
C2 C 0.63229(19) 0.88415(16) 0.00787(14) 0.0175(4) Uani 1 1 d . . .
H2 H 0.6005 0.8206 0.0210 0.021 Uiso 1 1 calc R . .
C3 C 0.73594(18) 0.92373(16) 0.06551(14) 0.0155(4) Uani 1 1 d . . .
C4 C 0.80313(19) 0.86590(17) 0.14905(15) 0.0186(4) Uani 1 1 d . . .
H4A H 0.8477 0.8089 0.1289 0.022 Uiso 1 1 calc R . .
H4B H 0.8635 0.9115 0.1877 0.022 Uiso 1 1 calc R . .
C5 C 0.66933(19) 0.89581(16) 0.24870(14) 0.0168(4) Uani 1 1 d . . .
C6 C 0.5832(2) 0.85655(17) 0.29226(15) 0.0200(4) Uani 1 1 d . . .
H6 H 0.5657 0.7859 0.2893 0.024 Uiso 1 1 calc R . .
C7 C 0.52310(19) 0.92111(18) 0.33991(14) 0.0199(4) Uani 1 1 d . . .
H7 H 0.4641 0.8941 0.3691 0.024 Uiso 1 1 calc R . .
C8 C 0.54791(18) 1.02508(17) 0.34574(14) 0.0181(4) Uani 1 1 d . . .
C9 C 0.63474(19) 1.06278(17) 0.30264(14) 0.0178(4) Uani 1 1 d . . .
H9 H 0.6532 1.1332 0.3065 0.021 Uiso 1 1 calc R . .
C10 C 0.69522(19) 0.99934(17) 0.25386(14) 0.0180(4) Uani 1 1 d . . .
H10 H 0.7538 1.0265 0.2243 0.022 Uiso 1 1 calc R . .
C11 C 0.4869(2) 1.09529(18) 0.40099(15) 0.0216(5) Uani 1 1 d . . .
H11A H 0.4129 1.0621 0.4113 0.026 Uiso 1 1 calc R . .
H11B H 0.5422 1.1076 0.4617 0.026 Uiso 1 1 calc R . .
C12 C 0.35955(19) 1.27791(17) 0.22225(16) 0.0210(5) Uani 1 1 d . . .
H12 H 0.4197 1.3290 0.2393 0.025 Uiso 1 1 calc R . .
C13 C 0.36227(19) 1.19199(17) 0.27719(15) 0.0190(4) Uani 1 1 d . . .
C14 C 0.27474(19) 1.11682(17) 0.25322(15) 0.0194(4) Uani 1 1 d . . .
H14 H 0.2780 1.0575 0.2898 0.023 Uiso 1 1 calc R . .
C15 C 0.18211(19) 1.12987(17) 0.17460(15) 0.0186(4) Uani 1 1 d . . .
C16 C 0.08262(19) 1.05231(18) 0.14978(16) 0.0215(5) Uani 1 1 d . . .
H16A H 0.0600 1.0428 0.0823 0.026 Uiso 1 1 calc R . .
H16B H 0.1111 0.9863 0.1785 0.026 Uiso 1 1 calc R . .
C17 C 0.17919(19) 1.21471(17) 0.11895(16) 0.0200(4) Uani 1 1 d . . .
H17 H 0.1164 1.2225 0.0649 0.024 Uiso 1 1 calc R . .
C18 C 0.26949(19) 1.28856(17) 0.14315(16) 0.0207(5) Uani 1 1 d . . .
C19 C 0.3650(2) 1.43094(17) 0.08475(18) 0.0245(5) Uani 1 1 d . . .
H19A H 0.4043 1.4489 0.1490 0.029 Uiso 1 1 calc R . .
H19B H 0.3395 1.4949 0.0509 0.029 Uiso 1 1 calc R . .
C20 C 0.45586(19) 1.37782(16) 0.04213(16) 0.0197(4) Uani 1 1 d . . .
C21 C 0.55476(19) 1.32667(17) 0.09413(15) 0.0196(4) Uani 1 1 d . . .
H21 H 0.5667 1.3256 0.1591 0.024 Uiso 1 1 calc R . .
C22 C 0.63756(19) 1.27661(17) 0.05373(15) 0.0198(4) Uani 1 1 d . . .
H22 H 0.7039 1.2405 0.0906 0.024 Uiso 1 1 calc R . .
C23 C 0.6217(2) 1.28025(16) -0.04141(15) 0.0194(4) Uani 1 1 d . . .
C24 C 0.5234(2) 1.33241(17) -0.09468(15) 0.0217(5) Uani 1 1 d . . .
H24 H 0.5123 1.3352 -0.1595 0.026 Uiso 1 1 calc R . .
C25 C 0.4422(2) 1.38017(17) -0.05298(16) 0.0218(5) Uani 1 1 d . . .
H25 H 0.3753 1.4155 -0.0899 0.026 Uiso 1 1 calc R . .
C26 C 0.7862(2) 1.16618(18) -0.04090(17) 0.0234(5) Uani 1 1 d . . .
H26A H 0.8284 1.1951 0.0191 0.028 Uiso 1 1 calc R . .
H26B H 0.8475 1.1536 -0.0770 0.028 Uiso 1 1 calc R . .
C27 C 0.72755(19) 1.06640(16) -0.02524(14) 0.0174(4) Uani 1 1 d . . .
C28 C 0.6244(2) 1.03136(17) -0.08642(15) 0.0205(4) Uani 1 1 d . . .
H28 H 0.5875 1.0699 -0.1392 0.025 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C23 1.371(3) . ?
O2 C26 1.425(3) . ?
O1 C5 1.377(3) . ?
O1 C4 1.433(3) . ?
O3 C13 1.376(3) . ?
O3 C11 1.439(3) . ?
O4 C18 1.376(3) . ?
O4 C19 1.449(3) . ?
O5 C16 1.423(3) . ?
N1 C27 1.342(3) . ?
N1 C3 1.347(3) . ?
C1 C2 1.376(3) . ?
C1 C28 1.387(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.510(3) . ?
C5 C10 1.393(3) . ?
C5 C6 1.395(3) . ?
C6 C7 1.387(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.390(3) . ?
C8 C11 1.512(3) . ?
C9 C10 1.392(3) . ?
C12 C18 1.379(3) . ?
C12 C13 1.395(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.393(3) . ?
C15 C17 1.389(3) . ?
C15 C16 1.503(3) . ?
C17 C18 1.398(3) . ?
C19 C20 1.506(3) . ?
C20 C21 1.382(3) . ?
C20 C25 1.396(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.391(3) . ?
C24 C25 1.380(3) . ?
C26 C27 1.516(3) . ?
C27 C28 1.386(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O2 C26 117.85(17) . . ?
C5 O1 C4 117.03(16) . . ?
C13 O3 C11 118.08(17) . . ?
C18 O4 C19 118.55(18) . . ?
C27 N1 C3 118.20(18) . . ?
C2 C1 C28 119.6(2) . . ?
C1 C2 C3 118.7(2) . . ?
N1 C3 C2 122.41(19) . . ?
N1 C3 C4 116.51(18) . . ?
C2 C3 C4 121.08(19) . . ?
O1 C4 C3 113.07(17) . . ?
O1 C5 C10 124.19(19) . . ?
O1 C5 C6 115.90(19) . . ?
C10 C5 C6 119.9(2) . . ?
C7 C6 C5 119.7(2) . . ?
C6 C7 C8 121.1(2) . . ?
C9 C8 C7 118.4(2) . . ?
C9 C8 C11 120.1(2) . . ?
C7 C8 C11 121.5(2) . . ?
C8 C9 C10 121.3(2) . . ?
C9 C10 C5 119.5(2) . . ?
O3 C11 C8 112.01(17) . . ?
C18 C12 C13 119.9(2) . . ?
O3 C13 C14 124.7(2) . . ?
O3 C13 C12 114.65(19) . . ?
C14 C13 C12 120.7(2) . . ?
C13 C14 C15 118.9(2) . . ?
C17 C15 C14 120.9(2) . . ?
C17 C15 C16 119.1(2) . . ?
C14 C15 C16 120.0(2) . . ?
O5 C16 C15 109.40(18) . . ?
C15 C17 C18 119.4(2) . . ?
O4 C18 C12 124.6(2) . . ?
O4 C18 C17 115.1(2) . . ?
C12 C18 C17 120.2(2) . . ?
O4 C19 C20 113.07(19) . . ?
C21 C20 C25 117.8(2) . . ?
C21 C20 C19 122.3(2) . . ?
C25 C20 C19 119.9(2) . . ?
C20 C21 C22 121.8(2) . . ?
C21 C22 C23 119.2(2) . . ?
O2 C23 C24 115.8(2) . . ?
O2 C23 C22 124.4(2) . . ?
C24 C23 C22 119.8(2) . . ?
C25 C24 C23 119.8(2) . . ?
C24 C25 C20 121.7(2) . . ?
O2 C26 C27 111.90(18) . . ?
N1 C27 C28 122.7(2) . . ?
N1 C27 C26 115.96(19) . . ?
C28 C27 C26 121.3(2) . . ?
C1 C28 C27 118.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        76.84
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 997798'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_em3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H29 N O5'
_chemical_formula_weight         483.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9095(3)
_cell_length_b                   11.1519(3)
_cell_length_c                   11.6650(4)
_cell_angle_alpha                76.633(3)
_cell_angle_beta                 88.947(3)
_cell_angle_gamma                63.197(3)
_cell_volume                     1226.35(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    15452
_cell_measurement_theta_min      3.9020
_cell_measurement_theta_max      76.476

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         20387
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19310
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         76.71
_reflns_number_total             5111
_reflns_number_gt                4740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5111
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_restrained_S_all      1.431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.31379(8) 0.86340(8) 0.48384(7) 0.0228(2) Uani 1 1 d . . .
O4 O 0.32041(8) 0.23482(8) 1.28127(7) 0.0238(2) Uani 1 1 d . . .
O3 O 0.19259(8) 0.40736(9) 0.86611(7) 0.0251(2) Uani 1 1 d . . .
O1 O 0.30903(9) 0.87805(8) 0.97382(7) 0.0241(2) Uani 1 1 d . . .
N1 N 0.23389(9) 0.99966(9) 0.72366(8) 0.0198(2) Uani 1 1 d . . .
C15 C 0.24054(11) 0.25974(10) 1.18068(10) 0.0201(2) Uani 1 1 d . . .
C14 C 0.25812(10) 0.31954(10) 1.06777(10) 0.0197(2) Uani 1 1 d . . .
H14 H 0.3333 0.3405 1.0548 0.024 Uiso 1 1 calc R . .
C25 C 0.22891(12) 0.66082(12) 1.20903(10) 0.0220(2) Uani 1 1 d . . .
H25 H 0.1433 0.7280 1.2258 0.026 Uiso 1 1 calc R . .
O5 O -0.02953(9) 0.08449(10) 1.19993(11) 0.0415(3) Uani 1 1 d . . .
H5 H -0.0965 0.0681 1.2172 0.050 Uiso 1 1 calc R . .
C24 C 0.31404(12) 0.70421(12) 1.13991(10) 0.0221(2) Uani 1 1 d . . .
C23 C 0.43973(12) 0.60404(13) 1.11715(10) 0.0252(3) Uani 1 1 d . . .
H23 H 0.5004 0.6319 1.0726 0.030 Uiso 1 1 calc R . .
C18 C 0.05319(11) 0.31923(11) 0.99091(10) 0.0209(2) Uani 1 1 d . . .
H18 H -0.0126 0.3429 0.9267 0.025 Uiso 1 1 calc R . .
C4 C 0.20202(11) 0.95686(11) 0.53443(10) 0.0225(2) Uani 1 1 d . . .
H4A H 0.1558 0.9073 0.5833 0.027 Uiso 1 1 calc R . .
H4B H 0.1334 1.0325 0.4711 0.027 Uiso 1 1 calc R . .
C17 C 0.04014(11) 0.25399(11) 1.10513(11) 0.0227(3) Uani 1 1 d . . .
C13 C 0.16415(11) 0.34872(11) 0.97321(10) 0.0200(2) Uani 1 1 d . . .
C26 C 0.26761(11) 0.52072(12) 1.25362(9) 0.0215(2) Uani 1 1 d . . .
H26 H 0.2098 0.4929 1.3026 0.026 Uiso 1 1 calc R . .
C12 C 0.10205(11) 0.44483(11) 0.76299(10) 0.0214(2) Uani 1 1 d . . .
H12A H 0.0054 0.5027 0.7764 0.026 Uiso 1 1 calc R . .
H12B H 0.1084 0.3608 0.7429 0.026 Uiso 1 1 calc R . .
C6 C 0.22842(11) 0.69370(11) 0.49553(10) 0.0213(2) Uani 1 1 d . . .
C21 C 0.39080(11) 0.42074(11) 1.22684(9) 0.0201(2) Uani 1 1 d . . .
C29 C 0.29050(11) 1.04362(10) 0.79569(10) 0.0213(2) Uani 1 1 d . . .
C3 C 0.25994(11) 1.01561(10) 0.61000(10) 0.0196(2) Uani 1 1 d . . .
C22 C 0.47702(11) 0.46391(12) 1.15895(10) 0.0243(3) Uani 1 1 d . . .
H22 H 0.5620 0.3967 1.1412 0.029 Uiso 1 1 calc R . .
C11 C 0.09308(11) 0.71264(11) 0.48912(10) 0.0227(2) Uani 1 1 d . . .
H11 H 0.0276 0.7830 0.4269 0.027 Uiso 1 1 calc R . .
C28 C 0.25711(13) 1.02248(11) 0.92208(10) 0.0255(3) Uani 1 1 d . . .
H28A H 0.2996 1.0620 0.9668 0.031 Uiso 1 1 calc R . .
H28B H 0.1559 1.0705 0.9250 0.031 Uiso 1 1 calc R . .
C7 C 0.32449(12) 0.58455(12) 0.58248(10) 0.0244(3) Uani 1 1 d . . .
H7 H 0.4182 0.5671 0.5852 0.029 Uiso 1 1 calc R . .
C9 C 0.14743(11) 0.52549(11) 0.66420(10) 0.0206(2) Uani 1 1 d . . .
C5 C 0.27012(12) 0.79443(12) 0.41597(10) 0.0241(3) Uani 1 1 d . . .
H5A H 0.3464 0.7436 0.3713 0.029 Uiso 1 1 calc R . .
H5B H 0.1910 0.8644 0.3581 0.029 Uiso 1 1 calc R . .
C2 C 0.34057(12) 1.07977(12) 0.56259(10) 0.0245(3) Uani 1 1 d . . .
H2 H 0.3552 1.0923 0.4811 0.029 Uiso 1 1 calc R . .
C8 C 0.28505(11) 0.50062(12) 0.66557(10) 0.0244(3) Uani 1 1 d . . .
H8 H 0.3522 0.4256 0.7239 0.029 Uiso 1 1 calc R . .
C20 C 0.43384(11) 0.26753(12) 1.26854(10) 0.0243(3) Uani 1 1 d . . .
H20A H 0.4929 0.2199 1.2114 0.029 Uiso 1 1 calc R . .
H20B H 0.4902 0.2306 1.3458 0.029 Uiso 1 1 calc R . .
C10 C 0.05297(11) 0.62927(12) 0.57314(10) 0.0227(2) Uani 1 1 d . . .
H10 H -0.0397 0.6436 0.5680 0.027 Uiso 1 1 calc R . .
C16 C 0.13337(12) 0.22333(11) 1.19917(10) 0.0224(2) Uani 1 1 d . . .
H16 H 0.1247 0.1777 1.2761 0.027 Uiso 1 1 calc R . .
C33 C 0.37427(12) 1.10546(12) 0.75590(11) 0.0263(3) Uani 1 1 d . . .
H33 H 0.4143 1.1342 0.8089 0.032 Uiso 1 1 calc R . .
C1 C 0.39843(13) 1.12458(13) 0.63719(12) 0.0291(3) Uani 1 1 d . . .
H1A H 0.4541 1.1680 0.6077 0.035 Uiso 1 1 calc R . .
C19 C -0.07828(13) 0.21888(13) 1.12685(12) 0.0316(3) Uani 1 1 d . . .
H19A H -0.1491 0.2863 1.1651 0.038 Uiso 1 1 calc R . .
H19B H -0.1214 0.2247 1.0505 0.038 Uiso 1 1 calc R . .
C27 C 0.27102(14) 0.85642(12) 1.09143(10) 0.0284(3) Uani 1 1 d . . .
H27A H 0.1700 0.9108 1.0913 0.034 Uiso 1 1 calc R . .
H27B H 0.3170 0.8876 1.1418 0.034 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C4 1.4259(13) . ?
O2 C5 1.4392(13) . ?
O4 C15 1.3718(14) . ?
O4 C20 1.4359(13) . ?
O3 C13 1.3696(13) . ?
O3 C12 1.4270(14) . ?
O1 C28 1.4211(13) . ?
O1 C27 1.4243(13) . ?
N1 C3 1.3390(14) . ?
N1 C29 1.3454(15) . ?
C15 C14 1.3842(15) . ?
C15 C16 1.3989(15) . ?
C14 C13 1.3958(16) . ?
C25 C26 1.3882(15) . ?
C25 C24 1.3943(14) . ?
O5 C19 1.4010(15) . ?
C24 C23 1.3932(17) . ?
C24 C27 1.5062(15) . ?
C23 C22 1.3882(17) . ?
C18 C13 1.3909(14) . ?
C18 C17 1.4011(15) . ?
C4 C3 1.5055(16) . ?
C17 C16 1.3815(17) . ?
C17 C19 1.5116(14) . ?
C26 C21 1.3934(16) . ?
C12 C9 1.5111(14) . ?
C6 C7 1.3881(17) . ?
C6 C11 1.3948(15) . ?
C6 C5 1.5144(14) . ?
C21 C22 1.3958(14) . ?
C21 C20 1.5089(15) . ?
C29 C33 1.3896(14) . ?
C29 C28 1.5030(15) . ?
C3 C2 1.3994(14) . ?
C11 C10 1.3951(15) . ?
C7 C8 1.3889(15) . ?
C9 C10 1.3878(16) . ?
C9 C8 1.3980(15) . ?
C2 C1 1.3824(18) . ?
C33 C1 1.3904(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O2 C5 112.10(8) . . ?
C15 O4 C20 117.96(8) . . ?
C13 O3 C12 119.09(8) . . ?
C28 O1 C27 109.82(8) . . ?
C3 N1 C29 118.71(9) . . ?
O4 C15 C14 124.56(9) . . ?
O4 C15 C16 115.02(10) . . ?
C14 C15 C16 120.40(10) . . ?
C15 C14 C13 119.27(9) . . ?
C26 C25 C24 120.88(10) . . ?
C25 C24 C23 118.67(10) . . ?
C25 C24 C27 120.55(10) . . ?
C23 C24 C27 120.77(10) . . ?
C22 C23 C24 120.55(10) . . ?
C13 C18 C17 118.79(10) . . ?
O2 C4 C3 107.85(9) . . ?
C16 C17 C18 120.62(10) . . ?
C16 C17 C19 119.34(10) . . ?
C18 C17 C19 120.02(11) . . ?
O3 C13 C18 125.14(10) . . ?
O3 C13 C14 113.83(9) . . ?
C18 C13 C14 121.03(10) . . ?
C25 C26 C21 120.34(10) . . ?
O3 C12 C9 106.55(8) . . ?
C7 C6 C11 118.66(10) . . ?
C7 C6 C5 119.51(10) . . ?
C11 C6 C5 121.70(10) . . ?
C26 C21 C22 118.84(10) . . ?
C26 C21 C20 122.19(9) . . ?
C22 C21 C20 118.97(10) . . ?
N1 C29 C33 122.22(10) . . ?
N1 C29 C28 115.94(9) . . ?
C33 C29 C28 121.84(11) . . ?
N1 C3 C2 122.48(10) . . ?
N1 C3 C4 116.94(9) . . ?
C2 C3 C4 120.55(10) . . ?
C23 C22 C21 120.64(10) . . ?
C6 C11 C10 120.64(10) . . ?
O1 C28 C29 109.05(9) . . ?
C8 C7 C6 120.68(10) . . ?
C10 C9 C8 118.64(10) . . ?
C10 C9 C12 120.94(10) . . ?
C8 C9 C12 120.36(10) . . ?
O2 C5 C6 111.09(9) . . ?
C1 C2 C3 118.44(11) . . ?
C7 C8 C9 120.64(11) . . ?
O4 C20 C21 114.00(9) . . ?
C9 C10 C11 120.48(10) . . ?
C17 C16 C15 119.76(10) . . ?
C29 C33 C1 118.82(11) . . ?
C2 C1 C33 119.31(10) . . ?
O5 C19 C17 109.65(10) . . ?
O1 C27 C24 108.89(9) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        76.71
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 997799'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_em2ag

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H50 Ag F3 N2 O13 S'
_chemical_formula_weight         1167.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Pn

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

_cell_length_a                   11.04160(10)
_cell_length_b                   21.5483(2)
_cell_length_c                   21.3436(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7631(9)
_cell_angle_gamma                90.00
_cell_volume                     5075.83(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    26869
_cell_measurement_theta_min      4.0750
_cell_measurement_theta_max      76.5350

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    4.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         42961
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42325
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.03
_diffrn_reflns_theta_max         72.95
_reflns_number_total             16754
_reflns_number_gt                15923
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0573P)²+2.5455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.029(4)
_refine_ls_number_reflns         16754
_refine_ls_number_parameters     1391
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.940409(17) 1.436576(11) 0.391247(12) 0.02437(6) Uani 1 1 d . . .
Ag2 Ag 0.556962(17) 0.934719(12) 0.399424(12) 0.02516(7) Uani 1 1 d . . .
S2 S 0.90633(8) 1.38665(4) 0.71438(4) 0.02598(17) Uani 1 1 d . . .
S1 S 0.51210(9) 0.89754(5) 0.71298(5) 0.03091(19) Uani 1 1 d . . .
O215 O 0.4349(2) 0.96769(12) 0.29541(12) 0.0249(5) Uani 1 1 d . . .
O204 O 1.0399(2) 1.47573(12) 0.28733(12) 0.0246(5) Uani 1 1 d . . .
F5 F 1.0781(2) 1.35042(12) 0.64144(13) 0.0392(6) Uani 1 1 d . . .
O6 O 0.7795(3) 1.37324(16) 0.71732(17) 0.0421(8) Uani 1 1 d . . .
O200 O 1.0703(2) 1.35340(11) 0.47101(12) 0.0248(5) Uani 1 1 d . . .
O205 O 0.6759(2) 1.29543(12) 0.46468(14) 0.0289(6) Uani 1 1 d . . .
O210 O 0.6674(2) 1.03770(12) 0.35129(13) 0.0259(5) Uani 1 1 d . . .
O209 O 0.8212(3) 1.54346(13) 0.35774(14) 0.0322(6) Uani 1 1 d . . .
F4 F 0.9372(3) 1.28333(11) 0.65193(14) 0.0454(6) Uani 1 1 d . . .
O214 O 0.8275(3) 0.80336(13) 0.49442(14) 0.0319(6) Uani 1 1 d . . .
F6 F 0.9066(3) 1.36386(15) 0.59400(12) 0.0474(7) Uani 1 1 d . . .
C35 C 0.7453(4) 1.56788(17) 0.4019(2) 0.0287(9) Uani 1 1 d . . .
O211 O 1.0569(2) 1.19096(13) 0.52155(14) 0.0326(6) Uani 1 1 d . . .
O206 O 0.3736(3) 1.45452(15) 0.65955(15) 0.0394(7) Uani 1 1 d . . .
O201 O 1.4652(3) 1.17620(13) 0.34187(15) 0.0348(6) Uani 1 1 d . . .
F3 F 0.6311(2) 0.95091(13) 0.62367(13) 0.0429(6) Uani 1 1 d . . .
O217 O -0.4081(3) 0.75061(15) 0.30948(15) 0.0392(7) Uani 1 1 d . . .
H217 H -0.4280 0.7149 0.3007 0.059 Uiso 1 1 calc R . .
F1 F 0.7353(2) 0.88626(13) 0.67938(13) 0.0412(6) Uani 1 1 d . . .
F2 F 0.6043(3) 0.85333(13) 0.61036(13) 0.0443(6) Uani 1 1 d . . .
C25 C 1.1445(3) 1.31205(15) 0.44113(17) 0.0218(7) Uani 1 1 d . . .
O4 O 0.9789(4) 1.36146(18) 0.76455(15) 0.0509(9) Uani 1 1 d . . .
O219 O 0.4376(3) 0.84816(14) 0.48566(14) 0.0353(6) Uani 1 1 d . . .
O5 O 0.9339(3) 1.44993(15) 0.69859(17) 0.0422(7) Uani 1 1 d . . .
O213 O 1.0456(3) 1.02335(13) 0.66819(13) 0.0302(6) Uani 1 1 d . . .
N2 N 0.7518(3) 1.41717(15) 0.35944(15) 0.0246(6) Uani 1 1 d . . .
O216 O 0.0455(2) 0.78716(13) 0.16457(14) 0.0302(6) Uani 1 1 d . . .
O212 O 1.4929(3) 1.13593(15) 0.55978(17) 0.0414(7) Uani 1 1 d . . .
H212 H 1.4928 1.1572 0.5917 0.062 Uiso 1 1 calc R . .
C109 C 0.3639(3) 0.92364(18) 0.26473(18) 0.0248(7) Uani 1 1 d . . .
O202 O 1.8714(3) 1.25385(16) 0.28954(15) 0.0405(7) Uani 1 1 d . . .
H202 H 1.9093 1.2214 0.2861 0.061 Uiso 1 1 calc R . .
N1 N 1.1299(3) 1.46705(13) 0.41201(14) 0.0217(6) Uani 1 1 d . . .
C70 C 1.1117(4) 1.05777(17) 0.62641(17) 0.0259(7) Uani 1 1 d . . .
O3 O 0.4017(3) 0.91277(18) 0.68025(17) 0.0469(8) Uani 1 1 d . . .
O2 O 0.5186(3) 0.83466(17) 0.73653(19) 0.0501(8) Uani 1 1 d . . .
N3 N 0.7437(3) 0.91336(15) 0.37451(15) 0.0252(6) Uani 1 1 d . . .
C1 C 1.1949(3) 1.44492(16) 0.46128(17) 0.0232(7) Uani 1 1 d . . .
O207 O -0.0467(3) 1.51176(15) 0.57883(17) 0.0425(7) Uani 1 1 d . . .
H207 H -0.0519 1.4973 0.6142 0.064 Uiso 1 1 calc R . .
O218 O 0.0055(3) 0.67923(15) 0.36628(17) 0.0425(7) Uani 1 1 d . . .
C86 C 0.1882(3) 1.01410(18) 0.39152(19) 0.0266(8) Uani 1 1 d . . .
H86 H 0.1456 1.0384 0.3623 0.032 Uiso 1 1 calc R . .
C8 C 1.2149(4) 1.44361(17) 0.22859(19) 0.0275(7) Uani 1 1 d . . .
H8 H 1.2511 1.4824 0.2326 0.033 Uiso 1 1 calc R . .
C56 C 0.7552(3) 1.32077(17) 0.42013(19) 0.0275(7) Uani 1 1 d . . .
H56A H 0.7880 1.2874 0.3952 0.033 Uiso 1 1 calc R . .
H56B H 0.8223 1.3413 0.4420 0.033 Uiso 1 1 calc R . .
O203 O 1.4037(3) 1.29624(14) 0.14938(15) 0.0362(6) Uani 1 1 d . . .
O1 O 0.5584(4) 0.94210(18) 0.75705(18) 0.0541(10) Uani 1 1 d . . .
C74 C 1.1085(3) 1.14312(17) 0.55430(18) 0.0257(7) Uani 1 1 d . . .
C29 C 0.6911(3) 1.36666(18) 0.37737(19) 0.0259(8) Uani 1 1 d . . .
C72 C 1.2946(3) 1.08932(17) 0.57874(19) 0.0278(7) Uani 1 1 d . . .
N4 N 0.3716(3) 0.96186(14) 0.42264(15) 0.0246(6) Uani 1 1 d . . .
C79 C 0.9212(3) 1.12666(17) 0.42411(19) 0.0285(8) Uani 1 1 d . . .
H79 H 1.0021 1.1361 0.4177 0.034 Uiso 1 1 calc R . .
C81 C 0.7384(4) 1.07426(18) 0.3913(2) 0.0250(8) Uani 1 1 d . . .
C12 C 1.0524(3) 1.37302(19) 0.25120(18) 0.0292(8) Uani 1 1 d . . .
H12 H 0.9793 1.3651 0.2702 0.035 Uiso 1 1 calc R . .
C4 C 1.3052(4) 1.52007(17) 0.37750(19) 0.0268(8) Uani 1 1 d . . .
H4 H 1.3407 1.5460 0.3485 0.032 Uiso 1 1 calc R . .
C62 C 0.7447(3) 0.82619(18) 0.4483(2) 0.0300(8) Uani 1 1 d . . .
H62A H 0.6836 0.8510 0.4684 0.036 Uiso 1 1 calc R . .
H62B H 0.7042 0.7915 0.4276 0.036 Uiso 1 1 calc R . .
C2 C 1.3169(3) 1.45878(17) 0.47039(17) 0.0247(7) Uani 1 1 d . . .
H2 H 1.3604 1.4422 0.5044 0.030 Uiso 1 1 calc R . .
C14 C 1.4701(4) 1.27220(18) 0.1985(2) 0.0314(8) Uani 1 1 d . . .
C6 C 1.1061(3) 1.52610(16) 0.31608(17) 0.0256(7) Uani 1 1 d . . .
H6A H 1.0496 1.5570 0.3307 0.031 Uiso 1 1 calc R . .
H6B H 1.1565 1.5456 0.2853 0.031 Uiso 1 1 calc R . .
C26 C 1.0901(3) 1.28004(19) 0.39130(19) 0.0275(8) Uani 1 1 d . . .
H26 H 1.0105 1.2887 0.3787 0.033 Uiso 1 1 calc R . .
C22 C 1.2742(4) 1.22168(17) 0.3793(2) 0.0266(8) Uani 1 1 d . . .
C114 C 0.9584(4) 1.34436(19) 0.64652(19) 0.0294(8) Uani 1 1 d . . .
C19 C 1.4218(3) 1.23830(18) 0.2477(2) 0.0294(8) Uani 1 1 d . . .
H19 H 1.3384 1.2340 0.2510 0.035 Uiso 1 1 calc R . .
C7 C 1.1056(3) 1.43128(16) 0.25619(18) 0.0247(7) Uani 1 1 d . . .
C10 C 1.2169(4) 1.33804(19) 0.18872(18) 0.0300(8) Uani 1 1 d . . .
C104 C -0.3419(4) 0.7758(2) 0.2604(2) 0.0379(9) Uani 1 1 d . . .
H10A H -0.3477 0.8206 0.2620 0.046 Uiso 1 1 calc R . .
H10B H -0.3786 0.7623 0.2208 0.046 Uiso 1 1 calc R . .
C99 C -0.1583(3) 0.72286(17) 0.3109(2) 0.0304(8) Uani 1 1 d . . .
H99 H -0.2069 0.7071 0.3419 0.036 Uiso 1 1 calc R . .
C58 C 0.9139(4) 0.93618(18) 0.3110(2) 0.0292(8) Uani 1 1 d . . .
H58 H 0.9485 0.9607 0.2805 0.035 Uiso 1 1 calc R . .
C18 C 1.5015(3) 1.21111(16) 0.29175(19) 0.0275(8) Uani 1 1 d . . .
C67 C 0.9191(3) 0.94625(18) 0.58016(19) 0.0273(7) Uani 1 1 d . . .
H67 H 0.9008 0.9883 0.5821 0.033 Uiso 1 1 calc R . .
C80 C 0.8606(3) 1.08761(18) 0.38212(19) 0.0269(8) Uani 1 1 d . . .
H80 H 0.9004 1.0706 0.3484 0.032 Uiso 1 1 calc R . .
C61 C 0.8063(4) 0.86522(18) 0.40005(19) 0.0271(8) Uani 1 1 d . . .
O208 O 0.4120(3) 1.64662(15) 0.53652(17) 0.0444(8) Uani 1 1 d . . .
C46 C 0.3345(4) 1.50510(18) 0.62532(19) 0.0324(8) Uani 1 1 d . . .
C71 C 1.2353(3) 1.04943(18) 0.61904(18) 0.0271(7) Uani 1 1 d . . .
H71 H 1.2772 1.0181 0.6404 0.033 Uiso 1 1 calc R . .
C65 C 1.0336(4) 0.85852(18) 0.61733(18) 0.0293(8) Uani 1 1 d . . .
H65 H 1.0929 0.8417 0.6442 0.035 Uiso 1 1 calc R . .
C75 C 1.0463(3) 1.10416(18) 0.59411(18) 0.0268(7) Uani 1 1 d . . .
H75 H 0.9634 1.1088 0.5992 0.032 Uiso 1 1 calc R . .
C15 C 1.5932(4) 1.28121(19) 0.1954(2) 0.0312(8) Uani 1 1 d . . .
H15 H 1.6243 1.3050 0.1632 0.037 Uiso 1 1 calc R . .
C60 C 0.9230(3) 0.85075(18) 0.3819(2) 0.0297(8) Uani 1 1 d . . .
H60 H 0.9644 0.8173 0.4000 0.036 Uiso 1 1 calc R . .
C68 C 0.8585(4) 0.90847(18) 0.53593(19) 0.0302(8) Uani 1 1 d . . .
H68 H 0.8011 0.9255 0.5082 0.036 Uiso 1 1 calc R . .
C102 C -0.0132(3) 0.76585(16) 0.21593(19) 0.0261(7) Uani 1 1 d . . .
C89 C 0.3162(3) 0.94144(17) 0.47443(19) 0.0268(7) Uani 1 1 d . . .
C98 C -0.0347(4) 0.71184(17) 0.3131(2) 0.0314(8) Uani 1 1 d . . .
C78 C 0.8647(3) 1.15215(17) 0.47552(19) 0.0270(7) Uani 1 1 d . . .
C51 C 0.5003(4) 1.34510(19) 0.59554(19) 0.0308(8) Uani 1 1 d . . .
H51 H 0.4414 1.3285 0.6208 0.037 Uiso 1 1 calc R . .
C66 C 1.0063(3) 0.92139(19) 0.62118(18) 0.0269(7) Uani 1 1 d . . .
C100 C -0.2090(3) 0.75743(17) 0.26229(19) 0.0269(7) Uani 1 1 d . . .
C23 C 1.3282(3) 1.25486(17) 0.42778(19) 0.0273(7) Uani 1 1 d . . .
H23 H 1.4082 1.2466 0.4399 0.033 Uiso 1 1 calc R . .
C90 C 0.3906(4) 0.9004(2) 0.51822(19) 0.0329(8) Uani 1 1 d . . .
H90A H 0.4572 0.9243 0.5367 0.039 Uiso 1 1 calc R . .
H90B H 0.3406 0.8861 0.5519 0.039 Uiso 1 1 calc R . .
C101 C -0.1381(3) 0.77945(17) 0.21403(19) 0.0273(7) Uani 1 1 d . . .
H101 H -0.1725 0.8026 0.1813 0.033 Uiso 1 1 calc R . .
C53 C 0.6332(3) 1.33514(17) 0.50925(18) 0.0250(7) Uani 1 1 d . . .
C111 C 0.3325(4) 0.81562(19) 0.2428(2) 0.0361(9) Uani 1 1 d . . .
H111 H 0.3539 0.7744 0.2497 0.043 Uiso 1 1 calc R . .
C106 C 0.2404(3) 0.82974(17) 0.20039(19) 0.0271(7) Uani 1 1 d . . .
C59 C 0.9765(4) 0.88611(19) 0.3371(2) 0.0320(8) Uani 1 1 d . . .
H59 H 1.0541 0.8767 0.3243 0.038 Uiso 1 1 calc R . .
C110 C 0.3938(4) 0.8625(2) 0.2755(2) 0.0374(9) Uani 1 1 d . . .
H110 H 0.4551 0.8524 0.3047 0.045 Uiso 1 1 calc R . .
C55 C 0.6278(4) 1.42920(19) 0.5682(2) 0.0331(9) Uani 1 1 d . . .
H55 H 0.6555 1.4695 0.5750 0.040 Uiso 1 1 calc R . .
C91 C 0.3541(4) 0.80676(19) 0.46059(19) 0.0331(8) Uani 1 1 d . . .
C77 C 0.9287(4) 1.19705(18) 0.5199(2) 0.0312(8) Uani 1 1 d . . .
H77A H 0.9077 1.2391 0.5075 0.037 Uiso 1 1 calc R . .
H77B H 0.8996 1.1905 0.5618 0.037 Uiso 1 1 calc R . .
C57 C 0.7973(3) 0.94881(17) 0.33173(18) 0.0253(7) Uani 1 1 d . . .
C112 C 0.3713(3) 1.01810(16) 0.32375(17) 0.0240(7) Uani 1 1 d . . .
H11A H 0.3124 1.0350 0.2937 0.029 Uiso 1 1 calc R . .
H11B H 0.4283 1.0508 0.3350 0.029 Uiso 1 1 calc R . .
C34 C 0.7649(4) 1.5155(2) 0.3035(2) 0.0346(9) Uani 1 1 d . . .
H34A H 0.8265 1.5045 0.2740 0.042 Uiso 1 1 calc R . .
H34B H 0.7104 1.5452 0.2832 0.042 Uiso 1 1 calc R . .
C36 C 0.6397(4) 1.5982(2) 0.3854(2) 0.0354(9) Uani 1 1 d . . .
H36 H 0.6138 1.6012 0.3436 0.042 Uiso 1 1 calc R . .
C52 C 0.5447(3) 1.31032(18) 0.54726(18) 0.0272(7) Uani 1 1 d . . .
H52 H 0.5158 1.2704 0.5400 0.033 Uiso 1 1 calc R . .
C45 C 0.2082(4) 1.51014(19) 0.61991(19) 0.0325(8) Uani 1 1 d . . .
H45 H 0.1589 1.4807 0.6382 0.039 Uiso 1 1 calc R . .
C3 C 1.3732(3) 1.49729(17) 0.42872(19) 0.0279(8) Uani 1 1 d . . .
H3 H 1.4545 1.5078 0.4346 0.033 Uiso 1 1 calc R . .
C88 C 0.1981(4) 0.95723(19) 0.48676(19) 0.0301(8) Uani 1 1 d . . .
H88 H 0.1625 0.9427 0.5229 0.036 Uiso 1 1 calc R . .
C83 C 0.7446(4) 1.1370(2) 0.4837(2) 0.0355(9) Uani 1 1 d . . .
H83 H 0.7050 1.1530 0.5180 0.043 Uiso 1 1 calc R . .
C16 C 1.6705(3) 1.25487(18) 0.2402(2) 0.0309(8) Uani 1 1 d . . .
C69 C 1.0688(4) 0.95858(19) 0.67285(18) 0.0306(8) Uani 1 1 d . . .
H69A H 1.0419 0.9438 0.7130 0.037 Uiso 1 1 calc R . .
H69B H 1.1555 0.9516 0.6715 0.037 Uiso 1 1 calc R . .
C97 C 0.1306(4) 0.6664(2) 0.3745(2) 0.0388(9) Uani 1 1 d . . .
H97A H 0.1625 0.6560 0.3340 0.047 Uiso 1 1 calc R . .
H97B H 0.1397 0.6300 0.4010 0.047 Uiso 1 1 calc R . .
C113 C 0.6271(4) 0.8958(2) 0.65359(19) 0.0317(8) Uani 1 1 d . . .
C30 C 0.5724(4) 1.3550(2) 0.3575(2) 0.0331(9) Uani 1 1 d . . .
H30 H 0.5322 1.3198 0.3711 0.040 Uiso 1 1 calc R . .
C108 C 0.2726(5) 0.93804(19) 0.2233(3) 0.0481(13) Uani 1 1 d . . .
H108 H 0.2504 0.9793 0.2172 0.058 Uiso 1 1 calc R . .
C73 C 1.2322(4) 1.13553(18) 0.5467(2) 0.0298(8) Uani 1 1 d . . .
H73 H 1.2731 1.1617 0.5199 0.036 Uiso 1 1 calc R . .
C64 C 0.9735(4) 0.82056(18) 0.57388(19) 0.0294(8) Uani 1 1 d . . .
H64 H 0.9925 0.7786 0.5716 0.035 Uiso 1 1 calc R . .
C17 C 1.6257(4) 1.21903(18) 0.2880(2) 0.0318(8) Uani 1 1 d . . .
H17 H 1.6783 1.2005 0.3173 0.038 Uiso 1 1 calc R . .
C5 C 1.1844(3) 1.50357(15) 0.37035(18) 0.0234(7) Uani 1 1 d . . .
C105 C 0.1757(3) 0.77966(18) 0.1637(2) 0.0296(8) Uani 1 1 d . . .
H10C H 0.2014 0.7806 0.1207 0.036 Uiso 1 1 calc R . .
H10D H 0.1976 0.7395 0.1812 0.036 Uiso 1 1 calc R . .
C32 C 0.5775(4) 1.4491(2) 0.2990(2) 0.0343(9) Uani 1 1 d . . .
H32 H 0.5406 1.4780 0.2722 0.041 Uiso 1 1 calc R . .
C49 C 0.4999(4) 1.4406(2) 0.6632(2) 0.0385(10) Uani 1 1 d . . .
H49A H 0.5170 1.4161 0.7006 0.046 Uiso 1 1 calc R . .
H49B H 0.5451 1.4790 0.6672 0.046 Uiso 1 1 calc R . .
C33 C 0.6947(4) 1.4581(2) 0.32084(19) 0.0306(8) Uani 1 1 d . . .
C44 C 0.1575(4) 1.55961(19) 0.5869(2) 0.0381(10) Uani 1 1 d . . .
C27 C 1.1561(4) 1.23480(19) 0.3604(2) 0.0310(8) Uani 1 1 d . . .
H27 H 1.1204 1.2133 0.3269 0.037 Uiso 1 1 calc R . .
C93 C 0.1645(4) 0.75298(18) 0.4534(2) 0.0348(9) Uani 1 1 d . . .
H93 H 0.0866 0.7465 0.4673 0.042 Uiso 1 1 calc R . .
C94 C 0.2067(4) 0.71782(19) 0.4028(2) 0.0344(9) Uani 1 1 d . . .
C37 C 0.5714(4) 1.6246(2) 0.4334(2) 0.0406(10) Uani 1 1 d . . .
H37 H 0.4995 1.6452 0.4231 0.049 Uiso 1 1 calc R . .
C13 C 1.2747(4) 1.2889(2) 0.1486(2) 0.0360(9) Uani 1 1 d . . .
H13A H 1.2547 1.2480 0.1644 0.043 Uiso 1 1 calc R . .
H13B H 1.2429 1.2921 0.1059 0.043 Uiso 1 1 calc R . .
C40 C 0.7846(5) 1.5629(2) 0.4642(2) 0.0449(11) Uani 1 1 d . . .
H40 H 0.8558 1.5417 0.4746 0.054 Uiso 1 1 calc R . .
C42 C 0.3532(4) 1.59997(19) 0.5652(2) 0.0382(10) Uani 1 1 d . . .
C28 C 1.1288(3) 1.40320(17) 0.50533(18) 0.0253(7) Uani 1 1 d . . .
H28A H 1.1856 1.3862 0.5363 0.030 Uiso 1 1 calc R . .
H28B H 1.0686 1.4270 0.5271 0.030 Uiso 1 1 calc R . .
C11 C 1.1087(4) 1.32660(19) 0.2176(2) 0.0316(8) Uani 1 1 d . . .
H11 H 1.0734 1.2875 0.2146 0.038 Uiso 1 1 calc R . .
C82 C 0.6819(3) 1.0988(2) 0.4422(2) 0.0350(9) Uani 1 1 d . . .
H82 H 0.6010 1.0895 0.4487 0.042 Uiso 1 1 calc R . .
C63 C 0.8844(3) 0.84590(18) 0.53371(19) 0.0281(7) Uani 1 1 d . . .
C41 C 0.5398(5) 1.6525(2) 0.5465(3) 0.0461(11) Uani 1 1 d . . .
H41A H 0.5626 1.6351 0.5870 0.055 Uiso 1 1 calc R . .
H41B H 0.5612 1.6961 0.5471 0.055 Uiso 1 1 calc R . .
C21 C 1.3387(4) 1.16685(18) 0.3506(2) 0.0334(9) Uani 1 1 d . . .
H21A H 1.3287 1.1310 0.3774 0.040 Uiso 1 1 calc R . .
H21B H 1.3000 1.1575 0.3103 0.040 Uiso 1 1 calc R . .
C85 C 0.3075(3) 0.99703(17) 0.38152(18) 0.0249(7) Uani 1 1 d . . .
C103 C 0.0394(3) 0.73353(18) 0.2661(2) 0.0319(8) Uani 1 1 d . . .
H103 H 0.1225 0.7265 0.2683 0.038 Uiso 1 1 calc R . .
C50 C 0.5433(4) 1.4054(2) 0.60689(19) 0.0315(8) Uani 1 1 d . . .
C24 C 1.2643(3) 1.30063(16) 0.45877(18) 0.0259(7) Uani 1 1 d . . .
H24 H 1.3016 1.3233 0.4910 0.031 Uiso 1 1 calc R . .
C20 C 1.8057(4) 1.2656(3) 0.2340(2) 0.0455(11) Uani 1 1 d . . .
H20A H 1.8354 1.2389 0.2013 0.055 Uiso 1 1 calc R . .
H20B H 1.8191 1.3082 0.2215 0.055 Uiso 1 1 calc R . .
C48 C 0.0214(5) 1.5677(2) 0.5817(3) 0.0497(13) Uani 1 1 d . . .
H48A H -0.0041 1.5915 0.6175 0.060 Uiso 1 1 calc R . .
H48B H 0.0020 1.5919 0.5444 0.060 Uiso 1 1 calc R . .
C92 C 0.2384(4) 0.79732(19) 0.4827(2) 0.0324(8) Uani 1 1 d . . .
H92 H 0.2109 0.8202 0.5163 0.039 Uiso 1 1 calc R . .
C9 C 1.2697(4) 1.3962(2) 0.19446(19) 0.0315(8) Uani 1 1 d . . .
H9 H 1.3427 1.4040 0.1753 0.038 Uiso 1 1 calc R . .
C38 C 0.6104(4) 1.6202(2) 0.4965(2) 0.0388(10) Uani 1 1 d . . .
C87 C 0.1336(3) 0.99434(19) 0.4456(2) 0.0318(8) Uani 1 1 d . . .
H87 H 0.0546 1.0060 0.4539 0.038 Uiso 1 1 calc R . .
C84 C 0.7251(3) 1.00232(18) 0.30386(19) 0.0288(8) Uani 1 1 d . . .
H84A H 0.7787 1.0291 0.2810 0.035 Uiso 1 1 calc R . .
H84B H 0.6641 0.9863 0.2745 0.035 Uiso 1 1 calc R . .
C39 C 0.7174(5) 1.5893(2) 0.5103(2) 0.0449(11) Uani 1 1 d . . .
H39 H 0.7448 1.5864 0.5519 0.054 Uiso 1 1 calc R . .
C54 C 0.6737(4) 1.39576(19) 0.5194(2) 0.0309(8) Uani 1 1 d . . .
H54 H 0.7307 1.4133 0.4935 0.037 Uiso 1 1 calc R . .
C43 C 0.2278(4) 1.6035(2) 0.5591(2) 0.0377(9) Uani 1 1 d . . .
H43 H 0.1917 1.6356 0.5361 0.045 Uiso 1 1 calc R . .
C47 C 0.4082(4) 1.5504(2) 0.5983(2) 0.0379(9) Uani 1 1 d . . .
H47 H 0.4922 1.5477 0.6023 0.045 Uiso 1 1 calc R . .
C76 C 1.4297(4) 1.0800(2) 0.5701(3) 0.0414(10) Uani 1 1 d . . .
H76A H 1.4644 1.0598 0.6071 0.050 Uiso 1 1 calc R . .
H76B H 1.4409 1.0526 0.5347 0.050 Uiso 1 1 calc R . .
C107 C 0.2122(5) 0.8914(2) 0.1899(3) 0.0521(14) Uani 1 1 d . . .
H107 H 0.1522 0.9019 0.1602 0.063 Uiso 1 1 calc R . .
C95 C 0.3225(4) 0.7277(2) 0.3837(3) 0.0447(11) Uani 1 1 d . . .
H95 H 0.3518 0.7042 0.3510 0.054 Uiso 1 1 calc R . .
C31 C 0.5148(4) 1.3967(2) 0.3172(2) 0.0364(9) Uani 1 1 d . . .
H31 H 0.4358 1.3897 0.3027 0.044 Uiso 1 1 calc R . .
C96 C 0.3959(5) 0.7714(3) 0.4115(2) 0.0453(11) Uani 1 1 d . . .
H96 H 0.4740 0.7774 0.3975 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.210(3) . ?
Ag1 N1 2.225(3) . ?
Ag2 N3 2.194(3) . ?
Ag2 N4 2.200(3) . ?
S2 O4 1.425(4) . ?
S2 O6 1.433(3) . ?
S2 O5 1.439(3) . ?
S2 C114 1.819(4) . ?
S1 O3 1.425(3) . ?
S1 O1 1.428(4) . ?
S1 O2 1.446(4) . ?
S1 C113 1.822(4) . ?
O215 C109 1.383(4) . ?
O215 C112 1.437(4) . ?
O204 C7 1.384(4) . ?
O204 C6 1.435(4) . ?
F5 C114 1.336(5) . ?
O200 C25 1.380(4) . ?
O200 C28 1.441(5) . ?
O205 C53 1.373(5) . ?
O205 C56 1.421(4) . ?
O210 C81 1.387(5) . ?
O210 C84 1.433(5) . ?
O209 C35 1.384(5) . ?
O209 C34 1.430(5) . ?
F4 C114 1.341(5) . ?
O214 C63 1.380(5) . ?
O214 C62 1.411(5) . ?
F6 C114 1.312(5) . ?
C35 C36 1.373(6) . ?
C35 C40 1.390(7) . ?
O211 C74 1.361(5) . ?
O211 C77 1.421(5) . ?
O206 C46 1.374(5) . ?
O206 C49 1.427(6) . ?
O201 C18 1.378(5) . ?
O201 C21 1.428(5) . ?
F3 C113 1.350(5) . ?
O217 C104 1.404(5) . ?
F1 C113 1.316(5) . ?
F2 C113 1.318(5) . ?
C25 C24 1.386(5) . ?
C25 C26 1.389(6) . ?
O219 C91 1.379(6) . ?
O219 C90 1.429(5) . ?
O213 C70 1.385(5) . ?
O213 C69 1.422(5) . ?
N2 C29 1.340(5) . ?
N2 C33 1.350(5) . ?
O216 C102 1.370(5) . ?
O216 C105 1.447(4) . ?
O212 C76 1.413(5) . ?
C109 C108 1.356(6) . ?
C109 C110 1.377(6) . ?
O202 C20 1.394(6) . ?
N1 C1 1.342(5) . ?
N1 C5 1.344(5) . ?
C70 C71 1.389(5) . ?
C70 C75 1.402(5) . ?
N3 C57 1.342(5) . ?
N3 C61 1.352(5) . ?
C1 C2 1.388(5) . ?
C1 C28 1.506(5) . ?
O207 C48 1.422(6) . ?
O218 C98 1.395(5) . ?
O218 C97 1.414(5) . ?
C86 C87 1.386(6) . ?
C86 C85 1.390(5) . ?
C8 C7 1.385(5) . ?
C8 C9 1.402(5) . ?
C56 C29 1.507(5) . ?
O203 C14 1.363(5) . ?
O203 C13 1.432(5) . ?
C74 C73 1.390(6) . ?
C74 C75 1.391(5) . ?
C29 C30 1.388(6) . ?
C72 C73 1.380(6) . ?
C72 C71 1.394(6) . ?
C72 C76 1.523(5) . ?
N4 C85 1.345(5) . ?
N4 C89 1.353(5) . ?
C79 C80 1.387(6) . ?
C79 C78 1.392(6) . ?
C81 C82 1.374(6) . ?
C81 C80 1.400(5) . ?
C12 C11 1.389(6) . ?
C12 C7 1.389(5) . ?
C4 C5 1.384(5) . ?
C4 C3 1.396(6) . ?
C62 C61 1.509(6) . ?
C2 C3 1.379(5) . ?
C14 C15 1.376(6) . ?
C14 C19 1.398(6) . ?
C6 C5 1.505(5) . ?
C26 C27 1.395(5) . ?
C22 C23 1.378(6) . ?
C22 C27 1.382(6) . ?
C22 C21 1.518(5) . ?
C19 C18 1.397(6) . ?
C10 C11 1.383(6) . ?
C10 C9 1.386(6) . ?
C10 C13 1.515(5) . ?
C104 C100 1.519(5) . ?
C99 C100 1.381(6) . ?
C99 C98 1.385(6) . ?
C58 C59 1.389(6) . ?
C58 C57 1.401(5) . ?
C18 C17 1.387(5) . ?
C67 C66 1.389(6) . ?
C67 C68 1.401(6) . ?
C61 C60 1.392(5) . ?
O208 C42 1.353(5) . ?
O208 C41 1.426(6) . ?
C46 C45 1.400(6) . ?
C46 C47 1.406(6) . ?
C65 C64 1.390(6) . ?
C65 C66 1.391(6) . ?
C15 C16 1.384(6) . ?
C60 C59 1.370(6) . ?
C68 C63 1.379(5) . ?
C102 C103 1.389(6) . ?
C102 C101 1.409(5) . ?
C89 C88 1.380(5) . ?
C89 C90 1.511(6) . ?
C98 C103 1.395(6) . ?
C78 C83 1.382(6) . ?
C78 C77 1.515(5) . ?
C51 C52 1.376(6) . ?
C51 C50 1.403(6) . ?
C66 C69 1.513(6) . ?
C100 C101 1.396(5) . ?
C23 C24 1.392(5) . ?
C53 C54 1.395(5) . ?
C53 C52 1.396(5) . ?
C111 C106 1.375(6) . ?
C111 C110 1.391(6) . ?
C106 C107 1.382(6) . ?
C106 C105 1.501(5) . ?
C55 C50 1.365(6) . ?
C55 C54 1.376(6) . ?
C91 C96 1.386(6) . ?
C91 C92 1.390(6) . ?
C57 C84 1.513(5) . ?
C112 C85 1.509(5) . ?
C34 C33 1.513(6) . ?
C36 C37 1.411(6) . ?
C45 C44 1.387(6) . ?
C88 C87 1.371(6) . ?
C83 C82 1.381(6) . ?
C16 C17 1.384(6) . ?
C16 C20 1.520(5) . ?
C97 C94 1.506(6) . ?
C30 C31 1.384(6) . ?
C108 C107 1.391(6) . ?
C64 C63 1.397(6) . ?
C32 C33 1.376(6) . ?
C32 C31 1.387(7) . ?
C49 C50 1.511(6) . ?
C44 C43 1.371(6) . ?
C44 C48 1.513(7) . ?
C93 C92 1.392(6) . ?
C93 C94 1.409(6) . ?
C94 C95 1.372(7) . ?
C37 C38 1.405(7) . ?
C40 C39 1.375(7) . ?
C42 C43 1.389(7) . ?
C42 C47 1.408(7) . ?
C41 C38 1.510(7) . ?
C38 C39 1.379(7) . ?
C95 C96 1.366(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N1 171.33(11) . . ?
N3 Ag2 N4 176.59(12) . . ?
O4 S2 O6 114.7(2) . . ?
O4 S2 O5 114.8(2) . . ?
O6 S2 O5 114.5(2) . . ?
O4 S2 C114 102.9(2) . . ?
O6 S2 C114 105.49(19) . . ?
O5 S2 C114 102.35(19) . . ?
O3 S1 O1 116.9(2) . . ?
O3 S1 O2 114.8(2) . . ?
O1 S1 O2 112.8(3) . . ?
O3 S1 C113 105.54(19) . . ?
O1 S1 C113 103.3(2) . . ?
O2 S1 C113 101.2(2) . . ?
C109 O215 C112 116.2(3) . . ?
C7 O204 C6 117.5(3) . . ?
C25 O200 C28 116.9(3) . . ?
C53 O205 C56 117.1(3) . . ?
C81 O210 C84 118.9(3) . . ?
C35 O209 C34 117.0(3) . . ?
C63 O214 C62 117.7(3) . . ?
C36 C35 O209 122.3(4) . . ?
C36 C35 C40 121.3(4) . . ?
O209 C35 C40 116.4(4) . . ?
C74 O211 C77 118.9(3) . . ?
C46 O206 C49 119.1(4) . . ?
C18 O201 C21 119.2(3) . . ?
O200 C25 C24 124.4(3) . . ?
O200 C25 C26 115.2(3) . . ?
C24 C25 C26 120.5(3) . . ?
C91 O219 C90 116.7(3) . . ?
C70 O213 C69 118.2(3) . . ?
C29 N2 C33 118.5(3) . . ?
C29 N2 Ag1 122.7(3) . . ?
C33 N2 Ag1 118.8(3) . . ?
C102 O216 C105 117.9(3) . . ?
C108 C109 C110 119.9(4) . . ?
C108 C109 O215 123.4(4) . . ?
C110 C109 O215 116.6(4) . . ?
C1 N1 C5 119.2(3) . . ?
C1 N1 Ag1 121.9(2) . . ?
C5 N1 Ag1 118.6(3) . . ?
O213 C70 C71 122.9(4) . . ?
O213 C70 C75 115.1(3) . . ?
C71 C70 C75 122.0(3) . . ?
C57 N3 C61 118.7(3) . . ?
C57 N3 Ag2 118.9(3) . . ?
C61 N3 Ag2 122.4(3) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 C28 116.4(3) . . ?
C2 C1 C28 121.9(3) . . ?
C98 O218 C97 119.0(3) . . ?
C87 C86 C85 119.0(4) . . ?
C7 C8 C9 118.5(4) . . ?
O205 C56 C29 111.7(3) . . ?
C14 O203 C13 118.5(3) . . ?
O211 C74 C73 115.3(3) . . ?
O211 C74 C75 124.4(3) . . ?
C73 C74 C75 120.4(4) . . ?
N2 C29 C30 122.4(4) . . ?
N2 C29 C56 118.4(3) . . ?
C30 C29 C56 119.2(4) . . ?
C73 C72 C71 120.9(4) . . ?
C73 C72 C76 120.7(4) . . ?
C71 C72 C76 118.3(4) . . ?
C85 N4 C89 118.3(3) . . ?
C85 N4 Ag2 118.5(2) . . ?
C89 N4 Ag2 123.0(3) . . ?
C80 C79 C78 122.0(3) . . ?
C82 C81 O210 116.4(3) . . ?
C82 C81 C80 119.7(4) . . ?
O210 C81 C80 124.0(4) . . ?
C11 C12 C7 119.7(4) . . ?
C5 C4 C3 119.3(4) . . ?
O214 C62 C61 112.0(3) . . ?
C3 C2 C1 119.7(4) . . ?
O203 C14 C15 114.7(4) . . ?
O203 C14 C19 124.6(4) . . ?
C15 C14 C19 120.7(4) . . ?
O204 C6 C5 111.0(3) . . ?
C25 C26 C27 119.2(4) . . ?
C23 C22 C27 119.7(4) . . ?
C23 C22 C21 120.6(4) . . ?
C27 C22 C21 119.5(4) . . ?
F6 C114 F5 107.8(3) . . ?
F6 C114 F4 108.3(3) . . ?
F5 C114 F4 106.2(3) . . ?
F6 C114 S2 112.3(3) . . ?
F5 C114 S2 110.7(3) . . ?
F4 C114 S2 111.2(3) . . ?
C18 C19 C14 118.5(3) . . ?
O204 C7 C8 123.2(3) . . ?
O204 C7 C12 115.8(3) . . ?
C8 C7 C12 120.9(4) . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 C13 120.8(4) . . ?
C9 C10 C13 119.9(4) . . ?
O217 C104 C100 113.8(4) . . ?
C100 C99 C98 119.7(4) . . ?
C59 C58 C57 118.4(4) . . ?
O201 C18 C17 115.1(4) . . ?
O201 C18 C19 124.0(3) . . ?
C17 C18 C19 120.9(4) . . ?
C66 C67 C68 120.5(4) . . ?
C79 C80 C81 118.8(4) . . ?
N3 C61 C60 121.7(4) . . ?
N3 C61 C62 117.9(3) . . ?
C60 C61 C62 120.4(4) . . ?
C42 O208 C41 119.0(4) . . ?
O206 C46 C45 113.7(4) . . ?
O206 C46 C47 126.3(4) . . ?
C45 C46 C47 120.0(4) . . ?
C70 C71 C72 118.2(4) . . ?
C64 C65 C66 120.8(4) . . ?
C74 C75 C70 118.3(3) . . ?
C14 C15 C16 119.9(4) . . ?
C59 C60 C61 119.4(4) . . ?
C63 C68 C67 119.7(4) . . ?
O216 C102 C103 126.0(3) . . ?
O216 C102 C101 113.2(3) . . ?
C103 C102 C101 120.8(4) . . ?
N4 C89 C88 121.9(4) . . ?
N4 C89 C90 116.4(3) . . ?
C88 C89 C90 121.7(4) . . ?
C99 C98 C103 121.1(4) . . ?
C99 C98 O218 113.8(4) . . ?
C103 C98 O218 125.1(4) . . ?
C83 C78 C79 117.6(4) . . ?
C83 C78 C77 120.2(4) . . ?
C79 C78 C77 122.2(3) . . ?
C52 C51 C50 120.5(4) . . ?
C67 C66 C65 119.1(4) . . ?
C67 C66 C69 123.2(4) . . ?
C65 C66 C69 117.7(4) . . ?
C99 C100 C101 120.9(3) . . ?
C99 C100 C104 122.0(4) . . ?
C101 C100 C104 117.1(4) . . ?
C22 C23 C24 120.7(4) . . ?
O219 C90 C89 111.0(3) . . ?
C100 C101 C102 118.6(4) . . ?
O205 C53 C54 125.1(3) . . ?
O205 C53 C52 115.2(3) . . ?
C54 C53 C52 119.7(3) . . ?
C106 C111 C110 120.6(4) . . ?
C111 C106 C107 118.6(4) . . ?
C111 C106 C105 121.0(4) . . ?
C107 C106 C105 120.4(4) . . ?
C60 C59 C58 119.5(4) . . ?
C109 C110 C111 120.0(4) . . ?
C50 C55 C54 122.4(4) . . ?
O219 C91 C96 114.5(4) . . ?
O219 C91 C92 125.0(4) . . ?
C96 C91 C92 120.5(4) . . ?
O211 C77 C78 113.7(3) . . ?
N3 C57 C58 122.2(4) . . ?
N3 C57 C84 117.6(3) . . ?
C58 C57 C84 120.1(3) . . ?
O215 C112 C85 111.3(3) . . ?
O209 C34 C33 111.0(3) . . ?
C35 C36 C37 118.3(4) . . ?
C51 C52 C53 119.9(4) . . ?
C44 C45 C46 119.2(4) . . ?
C2 C3 C4 118.3(4) . . ?
C87 C88 C89 119.8(4) . . ?
C82 C83 C78 121.5(4) . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 C20 117.7(4) . . ?
C17 C16 C20 121.5(4) . . ?
O213 C69 C66 113.1(3) . . ?
O218 C97 C94 115.9(4) . . ?
F1 C113 F2 109.6(3) . . ?
F1 C113 F3 107.0(3) . . ?
F2 C113 F3 106.7(3) . . ?
F1 C113 S1 110.8(3) . . ?
F2 C113 S1 112.3(3) . . ?
F3 C113 S1 110.1(3) . . ?
C31 C30 C29 118.9(4) . . ?
C109 C108 C107 120.3(4) . . ?
C72 C73 C74 120.3(4) . . ?
C65 C64 C63 119.5(4) . . ?
C16 C17 C18 119.2(4) . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C6 116.1(3) . . ?
C4 C5 C6 122.1(3) . . ?
O216 C105 C106 111.7(3) . . ?
C33 C32 C31 119.4(4) . . ?
O206 C49 C50 113.3(4) . . ?
N2 C33 C32 122.2(4) . . ?
N2 C33 C34 116.8(4) . . ?
C32 C33 C34 121.0(4) . . ?
C43 C44 C45 121.7(4) . . ?
C43 C44 C48 117.6(4) . . ?
C45 C44 C48 120.7(4) . . ?
C22 C27 C26 120.5(4) . . ?
C92 C93 C94 120.7(4) . . ?
C95 C94 C93 118.5(4) . . ?
C95 C94 C97 120.6(4) . . ?
C93 C94 C97 120.6(4) . . ?
C38 C37 C36 120.9(4) . . ?
O203 C13 C10 110.7(3) . . ?
C39 C40 C35 119.6(5) . . ?
O208 C42 C43 114.0(4) . . ?
O208 C42 C47 125.8(4) . . ?
C43 C42 C47 120.2(4) . . ?
O200 C28 C1 110.2(3) . . ?
C10 C11 C12 120.6(4) . . ?
C81 C82 C83 120.4(4) . . ?
C68 C63 O214 125.4(4) . . ?
C68 C63 C64 120.2(4) . . ?
O214 C63 C64 114.3(3) . . ?
O208 C41 C38 112.6(4) . . ?
O201 C21 C22 114.6(3) . . ?
N4 C85 C86 122.1(4) . . ?
N4 C85 C112 116.9(3) . . ?
C86 C85 C112 121.0(4) . . ?
C102 C103 C98 118.9(3) . . ?
C55 C50 C51 118.5(4) . . ?
C55 C50 C49 122.2(4) . . ?
C51 C50 C49 119.2(4) . . ?
C25 C24 C23 119.3(4) . . ?
O202 C20 C16 112.7(4) . . ?
O207 C48 C44 115.3(4) . . ?
C91 C92 C93 118.7(4) . . ?
C10 C9 C8 121.2(4) . . ?
C39 C38 C37 118.2(4) . . ?
C39 C38 C41 121.9(5) . . ?
C37 C38 C41 119.7(4) . . ?
C88 C87 C86 118.8(4) . . ?
O210 C84 C57 111.6(3) . . ?
C40 C39 C38 121.6(5) . . ?
C55 C54 C53 118.9(4) . . ?
C44 C43 C42 119.8(4) . . ?
C46 C47 C42 119.1(4) . . ?
O212 C76 C72 113.4(4) . . ?
C106 C107 C108 120.6(4) . . ?
C96 C95 C94 121.6(5) . . ?
C30 C31 C32 118.7(4) . . ?
C95 C96 C91 120.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 997800'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_em3ag

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H58 Ag F3 N2 O13 S'
_chemical_formula_weight         1224.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3931(3)
_cell_length_b                   12.7490(3)
_cell_length_c                   19.1316(2)
_cell_angle_alpha                106.432(2)
_cell_angle_beta                 90.948(2)
_cell_angle_gamma                108.504(2)
_cell_volume                     2730.58(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    30283
_cell_measurement_theta_min      3.7650
_cell_measurement_theta_max      76.4710

_exptl_crystal_description       triangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    3.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_standards_number         44865
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41324
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         77.32
_reflns_number_total             11399
_reflns_number_gt                11104
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0751P)²+1.8781P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11399
_refine_ls_number_parameters     735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23842(17) -0.08000(18) 0.44197(12) 0.0256(4) Uani 1 1 d . . .
C2 C 0.12078(18) -0.1190(2) 0.44559(14) 0.0325(5) Uani 1 1 d . . .
H2 H 0.0699 -0.1577 0.4029 0.039 Uiso 1 1 calc R . .
C3 C 0.08061(19) -0.0994(2) 0.51330(15) 0.0352(5) Uani 1 1 d . . .
H3 H 0.0027 -0.1280 0.5172 0.042 Uiso 1 1 calc R . .
C4 C 0.15834(18) -0.03663(19) 0.57524(13) 0.0291(4) Uani 1 1 d . . .
H4 H 0.1331 -0.0203 0.6213 0.035 Uiso 1 1 calc R . .
C5 C 0.27473(16) 0.00196(17) 0.56805(11) 0.0219(4) Uani 1 1 d . . .
C6 C 0.36077(17) 0.07655(17) 0.63371(11) 0.0233(4) Uani 1 1 d . . .
H6A H 0.3220 0.0933 0.6770 0.028 Uiso 1 1 calc R . .
H6B H 0.4121 0.0366 0.6423 0.028 Uiso 1 1 calc R . .
C7 C 0.49367(18) 0.26524(18) 0.68366(11) 0.0260(4) Uani 1 1 d . . .
H7A H 0.5445 0.2328 0.7025 0.031 Uiso 1 1 calc R . .
H7B H 0.4456 0.2849 0.7212 0.031 Uiso 1 1 calc R . .
C8 C 0.56315(18) 0.37288(17) 0.66561(10) 0.0248(4) Uani 1 1 d . . .
C9 C 0.6799(2) 0.42283(19) 0.68885(12) 0.0296(4) Uani 1 1 d . . .
H9 H 0.7156 0.3886 0.7146 0.036 Uiso 1 1 calc R . .
C10 C 0.7435(2) 0.52348(19) 0.67380(12) 0.0311(4) Uani 1 1 d . . .
H10 H 0.8216 0.5562 0.6896 0.037 Uiso 1 1 calc R . .
C11 C 0.6919(2) 0.57611(18) 0.63534(11) 0.0284(4) Uani 1 1 d . . .
C12 C 0.5753(2) 0.52652(19) 0.61198(12) 0.0306(4) Uani 1 1 d . . .
H12 H 0.5397 0.5608 0.5862 0.037 Uiso 1 1 calc R . .
C13 C 0.51185(19) 0.42577(19) 0.62705(12) 0.0296(4) Uani 1 1 d . . .
H13 H 0.4338 0.3930 0.6111 0.036 Uiso 1 1 calc R . .
C14 C 0.7626(2) 0.69071(19) 0.62512(12) 0.0334(5) Uani 1 1 d . . .
H14A H 0.7556 0.7534 0.6655 0.040 Uiso 1 1 calc R . .
H14B H 0.8425 0.6962 0.6272 0.040 Uiso 1 1 calc R . .
C15 C 0.77937(18) 0.66312(17) 0.49736(11) 0.0247(4) Uani 1 1 d . . .
C16 C 0.78546(17) 0.71690(18) 0.44310(12) 0.0261(4) Uani 1 1 d . . .
H16 H 0.7573 0.7780 0.4490 0.031 Uiso 1 1 calc R . .
C17 C 0.83380(18) 0.67907(19) 0.38002(12) 0.0265(4) Uani 1 1 d . . .
C18 C 0.87562(19) 0.58699(19) 0.37087(12) 0.0270(4) Uani 1 1 d . . .
H18 H 0.9077 0.5614 0.3285 0.032 Uiso 1 1 calc R . .
C19 C 0.86884(17) 0.53399(18) 0.42567(12) 0.0262(4) Uani 1 1 d . . .
C20 C 0.82161(19) 0.57134(18) 0.48949(12) 0.0272(4) Uani 1 1 d . . .
H20 H 0.8182 0.5361 0.5262 0.033 Uiso 1 1 calc R . .
C21 C 0.8374(2) 0.7379(2) 0.32184(14) 0.0383(5) Uani 1 1 d . . .
H21A H 0.7656 0.7017 0.2898 0.046 Uiso 1 1 calc R . .
H21B H 0.8462 0.8189 0.3448 0.046 Uiso 1 1 calc R . .
C22 C 0.87080(19) 0.35985(19) 0.45041(13) 0.0307(4) Uani 1 1 d . . .
H22A H 0.8840 0.3980 0.5029 0.037 Uiso 1 1 calc R . .
H22B H 0.9126 0.3055 0.4394 0.037 Uiso 1 1 calc R . .
C23 C 0.74474(18) 0.29411(17) 0.42834(12) 0.0258(4) Uani 1 1 d . . .
C24 C 0.70263(19) 0.23773(19) 0.35447(12) 0.0287(4) Uani 1 1 d . . .
H24 H 0.7525 0.2430 0.3188 0.034 Uiso 1 1 calc R . .
C25 C 0.5878(2) 0.1743(2) 0.33366(12) 0.0280(4) Uani 1 1 d . . .
H25 H 0.5612 0.1373 0.2842 0.034 Uiso 1 1 calc R . .
C26 C 0.51104(18) 0.16512(18) 0.38629(11) 0.0252(4) Uani 1 1 d . . .
C27 C 0.55243(19) 0.22472(18) 0.45988(11) 0.0274(4) Uani 1 1 d . . .
H27 H 0.5021 0.2220 0.4954 0.033 Uiso 1 1 calc R . .
C28 C 0.6680(2) 0.28809(18) 0.48066(11) 0.0281(4) Uani 1 1 d . . .
H28 H 0.6945 0.3269 0.5300 0.034 Uiso 1 1 calc R . .
C29 C 0.38945(19) 0.08517(19) 0.36586(12) 0.0289(4) Uani 1 1 d . . .
H29A H 0.3412 0.1109 0.4015 0.035 Uiso 1 1 calc R . .
H29B H 0.3603 0.0827 0.3179 0.035 Uiso 1 1 calc R . .
C30 C 0.28214(19) -0.1057(2) 0.36790(12) 0.0316(5) Uani 1 1 d . . .
H30A H 0.2854 -0.1839 0.3544 0.038 Uiso 1 1 calc R . .
H30B H 0.2278 -0.1035 0.3317 0.038 Uiso 1 1 calc R . .
C31 C 1.0324(2) 0.9115(2) 0.77768(14) 0.0340(5) Uani 1 1 d . . .
C32 C 0.75369(17) 0.14394(18) 0.06171(12) 0.0251(4) Uani 1 1 d . . .
C33 C 0.87003(18) 0.1978(2) 0.06089(13) 0.0302(4) Uani 1 1 d . . .
H33 H 0.9182 0.2385 0.1046 0.036 Uiso 1 1 calc R . .
C34 C 0.91318(19) 0.1899(2) -0.00601(13) 0.0331(5) Uani 1 1 d . . .
H34 H 0.9909 0.2249 -0.0078 0.040 Uiso 1 1 calc R . .
C35 C 0.83937(18) 0.12962(19) -0.07005(13) 0.0290(4) Uani 1 1 d . . .
H35 H 0.8670 0.1234 -0.1154 0.035 Uiso 1 1 calc R . .
C36 C 0.72395(17) 0.07861(17) -0.06589(11) 0.0240(4) Uani 1 1 d . . .
C37 C 0.63801(18) 0.01691(18) -0.13365(12) 0.0271(4) Uani 1 1 d . . .
H37A H 0.6771 0.0202 -0.1769 0.033 Uiso 1 1 calc R . .
H37B H 0.6031 -0.0641 -0.1365 0.033 Uiso 1 1 calc R . .
C38 C 0.59212(19) 0.1781(2) -0.14578(13) 0.0274(4) Uani 1 1 d . . .
H38A H 0.6151 0.1683 -0.1948 0.033 Uiso 1 1 calc R . .
H38B H 0.6584 0.2289 -0.1108 0.033 Uiso 1 1 calc R . .
C39 C 0.49878(17) 0.23100(18) -0.13795(11) 0.0232(4) Uani 1 1 d . . .
C40 C 0.38451(18) 0.16136(18) -0.15768(11) 0.0255(4) Uani 1 1 d . . .
H40 H 0.3653 0.0812 -0.1763 0.031 Uiso 1 1 calc R . .
C41 C 0.29893(18) 0.21089(18) -0.14979(12) 0.0266(4) Uani 1 1 d . . .
H41 H 0.2227 0.1633 -0.1625 0.032 Uiso 1 1 calc R . .
C42 C 0.32526(18) 0.33060(18) -0.12320(11) 0.0247(4) Uani 1 1 d . . .
C43 C 0.4398(2) 0.40058(19) -0.10460(13) 0.0320(5) Uani 1 1 d . . .
H43 H 0.4591 0.4809 -0.0874 0.038 Uiso 1 1 calc R . .
C44 C 0.52541(19) 0.35066(19) -0.11165(13) 0.0305(4) Uani 1 1 d . . .
H44 H 0.6016 0.3981 -0.0986 0.037 Uiso 1 1 calc R . .
C45 C 0.22892(19) 0.3798(2) -0.11942(12) 0.0291(4) Uani 1 1 d . . .
H45A H 0.2198 0.3982 -0.1645 0.035 Uiso 1 1 calc R . .
H45B H 0.1586 0.3201 -0.1170 0.035 Uiso 1 1 calc R . .
C46 C 0.20459(17) 0.46449(18) 0.00555(12) 0.0240(4) Uani 1 1 d . . .
C47 C 0.15882(18) 0.54494(19) 0.04635(12) 0.0273(4) Uani 1 1 d . . .
H47 H 0.1529 0.6045 0.0292 0.033 Uiso 1 1 calc R . .
C48 C 0.12176(19) 0.5358(2) 0.11343(13) 0.0299(4) Uani 1 1 d . . .
C49 C 0.12855(19) 0.4456(2) 0.13817(13) 0.0286(4) Uani 1 1 d . . .
H49 H 0.1032 0.4392 0.1828 0.034 Uiso 1 1 calc R . .
C50 C 0.17328(17) 0.36482(18) 0.09617(12) 0.0264(4) Uani 1 1 d . . .
C51 C 0.21370(17) 0.37382(18) 0.02980(12) 0.0249(4) Uani 1 1 d . . .
H51 H 0.2458 0.3209 0.0025 0.030 Uiso 1 1 calc R . .
C52 C 0.0705(3) 0.6218(3) 0.15853(15) 0.0445(6) Uani 1 1 d . . .
H52A H 0.1004 0.6947 0.1474 0.053 Uiso 1 1 calc R . .
H52B H -0.0120 0.5925 0.1461 0.053 Uiso 1 1 calc R . .
C53 C 0.2244(2) 0.1954(2) 0.08892(14) 0.0333(5) Uani 1 1 d . . .
H53A H 0.2061 0.1735 0.0362 0.040 Uiso 1 1 calc R . .
H53B H 0.1953 0.1259 0.1038 0.040 Uiso 1 1 calc R . .
C54 C 0.3526(2) 0.24506(19) 0.10775(12) 0.0303(4) Uani 1 1 d . . .
C55 C 0.4009(2) 0.2905(2) 0.18112(13) 0.0350(5) Uani 1 1 d . . .
H55 H 0.3533 0.2964 0.2181 0.042 Uiso 1 1 calc R . .
C56 C 0.5177(2) 0.3268(2) 0.19970(12) 0.0352(5) Uani 1 1 d . . .
H56 H 0.5479 0.3561 0.2488 0.042 Uiso 1 1 calc R . .
C57 C 0.5913(2) 0.31968(19) 0.14473(12) 0.0309(4) Uani 1 1 d . . .
C58 C 0.5436(2) 0.27998(19) 0.07168(12) 0.0299(4) Uani 1 1 d . . .
H58 H 0.5915 0.2786 0.0347 0.036 Uiso 1 1 calc R . .
C59 C 0.4258(2) 0.24239(19) 0.05312(11) 0.0287(4) Uani 1 1 d . . .
H59 H 0.3955 0.2153 0.0040 0.034 Uiso 1 1 calc R . .
C60 C 0.7182(2) 0.3506(2) 0.16441(13) 0.0352(5) Uani 1 1 d . . .
H60A H 0.7575 0.3631 0.1225 0.042 Uiso 1 1 calc R . .
H60B H 0.7455 0.4228 0.2043 0.042 Uiso 1 1 calc R . .
C61 C 0.70450(19) 0.15029(19) 0.13416(12) 0.0282(4) Uani 1 1 d . . .
H61A H 0.6217 0.1268 0.1252 0.034 Uiso 1 1 calc R . .
H61B H 0.7225 0.0956 0.1547 0.034 Uiso 1 1 calc R . .
N1 N 0.31470(14) -0.02276(14) 0.50245(9) 0.0220(3) Uani 1 1 d . . .
N2 N 0.68181(14) 0.08466(15) -0.00051(10) 0.0234(3) Uani 1 1 d . . .
O87 O 0.74628(14) 0.26198(14) 0.18601(8) 0.0324(3) Uani 1 1 d . . .
O88 O 0.16873(15) 0.27557(15) 0.12370(10) 0.0348(4) Uani 1 1 d . . .
O89 O 0.0973(2) 0.6406(3) 0.23387(12) 0.0669(7) Uani 1 1 d . . .
H89 H 0.0493 0.6629 0.2568 0.100 Uiso 1 1 calc R . .
O90 O 0.24370(14) 0.48176(13) -0.05864(8) 0.0285(3) Uani 1 1 d . . .
O91 O 0.55082(12) 0.06814(12) -0.13280(8) 0.0252(3) Uani 1 1 d . . .
O92 O 1.00283(13) 1.10644(13) 0.79081(9) 0.0312(3) Uani 1 1 d . . .
O93 O 0.94604(14) 0.95980(15) 0.67138(9) 0.0335(3) Uani 1 1 d . . .
O94 O 0.83419(13) 0.93616(14) 0.77275(9) 0.0313(3) Uani 1 1 d . . .
O95 O 0.39126(12) -0.02815(13) 0.36524(8) 0.0266(3) Uani 1 1 d . . .
O96 O 0.91393(14) 0.44551(13) 0.41299(10) 0.0317(3) Uani 1 1 d . . .
O97 O 0.92846(15) 0.73044(16) 0.28008(9) 0.0360(4) Uani 1 1 d . . .
H97 H 0.9446 0.7819 0.2603 0.054 Uiso 1 1 calc R . .
O98 O 0.72988(15) 0.70619(13) 0.55725(9) 0.0316(3) Uani 1 1 d . . .
O99 O 0.42387(13) 0.18178(12) 0.61929(8) 0.0255(3) Uani 1 1 d . . .
F1 F 1.04787(15) 0.93948(15) 0.85068(9) 0.0488(4) Uani 1 1 d . . .
F2 F 0.98692(14) 0.79771(13) 0.75135(11) 0.0511(4) Uani 1 1 d . . .
F3 F 1.13620(12) 0.94423(14) 0.75525(9) 0.0439(3) Uani 1 1 d . . .
S1 S 0.94278(4) 0.98597(4) 0.74910(3) 0.02406(11) Uani 1 1 d . . .
Ag1 Ag 0.5000 0.0000 0.5000 0.02628(7) Uani 1 2 d S . .
Ag2 Ag 0.5000 0.0000 0.0000 0.03024(8) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.347(3) . ?
C1 C2 1.393(3) . ?
C1 C30 1.511(3) . ?
C2 C3 1.380(4) . ?
C3 C4 1.382(3) . ?
C4 C5 1.391(3) . ?
C5 N1 1.347(3) . ?
C5 C6 1.502(3) . ?
C6 O99 1.428(2) . ?
C7 O99 1.427(2) . ?
C7 C8 1.507(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.388(3) . ?
C11 C14 1.515(3) . ?
C12 C13 1.388(3) . ?
C14 O98 1.438(3) . ?
C15 O98 1.368(3) . ?
C15 C16 1.388(3) . ?
C15 C20 1.399(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.397(3) . ?
C17 C21 1.502(3) . ?
C18 C19 1.390(3) . ?
C19 O96 1.376(3) . ?
C19 C20 1.390(3) . ?
C21 O97 1.406(3) . ?
C22 O96 1.441(3) . ?
C22 C23 1.506(3) . ?
C23 C28 1.393(3) . ?
C23 C24 1.396(3) . ?
C24 C25 1.381(3) . ?
C25 C26 1.400(3) . ?
C26 C27 1.395(3) . ?
C26 C29 1.498(3) . ?
C27 C28 1.389(3) . ?
C29 O95 1.449(3) . ?
C30 O95 1.411(3) . ?
C31 F2 1.317(3) . ?
C31 F1 1.334(3) . ?
C31 F3 1.339(3) . ?
C31 S1 1.837(2) . ?
C32 N2 1.346(3) . ?
C32 C33 1.389(3) . ?
C32 C61 1.515(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.385(3) . ?
C36 N2 1.355(3) . ?
C36 C37 1.510(3) . ?
C37 O91 1.427(2) . ?
C38 O91 1.426(3) . ?
C38 C39 1.503(3) . ?
C39 C44 1.389(3) . ?
C39 C40 1.390(3) . ?
C40 C41 1.387(3) . ?
C41 C42 1.391(3) . ?
C42 C43 1.392(3) . ?
C42 C45 1.508(3) . ?
C43 C44 1.391(3) . ?
C45 O90 1.436(3) . ?
C46 O90 1.377(3) . ?
C46 C47 1.383(3) . ?
C46 C51 1.396(3) . ?
C47 C48 1.394(3) . ?
C48 C49 1.386(3) . ?
C48 C52 1.508(3) . ?
C49 C50 1.386(3) . ?
C50 O88 1.369(3) . ?
C50 C51 1.394(3) . ?
C52 O89 1.408(4) . ?
C53 O88 1.428(3) . ?
C53 C54 1.506(3) . ?
C54 C59 1.395(3) . ?
C54 C55 1.399(3) . ?
C55 C56 1.379(4) . ?
C56 C57 1.406(3) . ?
C57 C58 1.393(3) . ?
C57 C60 1.507(3) . ?
C58 C59 1.390(3) . ?
C60 O87 1.442(3) . ?
C61 O87 1.413(3) . ?
N1 Ag1 2.2245(16) . ?
N2 Ag2 2.1691(17) . ?
O92 S1 1.4529(16) . ?
O93 S1 1.4331(16) . ?
O94 S1 1.4350(15) . ?
Ag1 N1 2.2245(16) 2_656 ?
Ag2 N2 2.1691(17) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.2(2) . . ?
N1 C1 C30 118.86(18) . . ?
C2 C1 C30 118.95(19) . . ?
C3 C2 C1 119.2(2) . . ?
C2 C3 C4 118.8(2) . . ?
C3 C4 C5 119.4(2) . . ?
N1 C5 C4 121.96(19) . . ?
N1 C5 C6 117.34(16) . . ?
C4 C5 C6 120.67(18) . . ?
O99 C6 C5 107.91(15) . . ?
O99 C7 C8 109.72(16) . . ?
C9 C8 C13 118.7(2) . . ?
C9 C8 C7 120.20(19) . . ?
C13 C8 C7 121.09(19) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C11 120.9(2) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 C14 121.7(2) . . ?
C10 C11 C14 119.1(2) . . ?
C13 C12 C11 120.0(2) . . ?
C12 C13 C8 121.1(2) . . ?
O98 C14 C11 113.97(18) . . ?
O98 C15 C16 115.32(19) . . ?
O98 C15 C20 123.76(19) . . ?
C16 C15 C20 120.9(2) . . ?
C15 C16 C17 119.7(2) . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 C21 118.3(2) . . ?
C18 C17 C21 121.4(2) . . ?
C19 C18 C17 119.4(2) . . ?
O96 C19 C18 115.7(2) . . ?
O96 C19 C20 123.15(19) . . ?
C18 C19 C20 121.1(2) . . ?
C19 C20 C15 118.62(19) . . ?
O97 C21 C17 111.12(19) . . ?
O96 C22 C23 112.17(18) . . ?
C28 C23 C24 118.7(2) . . ?
C28 C23 C22 121.1(2) . . ?
C24 C23 C22 120.2(2) . . ?
C25 C24 C23 120.8(2) . . ?
C24 C25 C26 120.6(2) . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 C29 119.85(19) . . ?
C25 C26 C29 121.38(19) . . ?
C28 C27 C26 120.6(2) . . ?
C27 C28 C23 120.62(19) . . ?
O95 C29 C26 105.96(17) . . ?
O95 C30 C1 114.22(17) . . ?
F2 C31 F1 107.8(2) . . ?
F2 C31 F3 108.4(2) . . ?
F1 C31 F3 107.09(19) . . ?
F2 C31 S1 112.36(16) . . ?
F1 C31 S1 110.61(17) . . ?
F3 C31 S1 110.37(16) . . ?
N2 C32 C33 121.9(2) . . ?
N2 C32 C61 118.08(18) . . ?
C33 C32 C61 119.98(19) . . ?
C34 C33 C32 118.9(2) . . ?
C35 C34 C33 119.2(2) . . ?
C34 C35 C36 119.3(2) . . ?
N2 C36 C35 121.56(19) . . ?
N2 C36 C37 116.51(18) . . ?
C35 C36 C37 121.90(19) . . ?
O91 C37 C36 111.43(16) . . ?
O91 C38 C39 109.14(17) . . ?
C44 C39 C40 118.80(19) . . ?
C44 C39 C38 120.51(19) . . ?
C40 C39 C38 120.69(19) . . ?
C41 C40 C39 120.28(19) . . ?
C40 C41 C42 121.06(19) . . ?
C41 C42 C43 118.73(19) . . ?
C41 C42 C45 118.63(19) . . ?
C43 C42 C45 122.56(19) . . ?
C44 C43 C42 120.1(2) . . ?
C39 C44 C43 121.0(2) . . ?
O90 C45 C42 115.32(17) . . ?
O90 C46 C47 116.03(18) . . ?
O90 C46 C51 122.45(19) . . ?
C47 C46 C51 121.5(2) . . ?
C46 C47 C48 119.3(2) . . ?
C49 C48 C47 120.2(2) . . ?
C49 C48 C52 119.5(2) . . ?
C47 C48 C52 120.2(2) . . ?
C50 C49 C48 119.7(2) . . ?
O88 C50 C49 114.5(2) . . ?
O88 C50 C51 124.3(2) . . ?
C49 C50 C51 121.1(2) . . ?
C50 C51 C46 118.1(2) . . ?
O89 C52 C48 110.2(2) . . ?
O88 C53 C54 112.5(2) . . ?
C59 C54 C55 118.5(2) . . ?
C59 C54 C53 121.3(2) . . ?
C55 C54 C53 120.2(2) . . ?
C56 C55 C54 121.2(2) . . ?
C55 C56 C57 120.3(2) . . ?
C58 C57 C56 118.4(2) . . ?
C58 C57 C60 120.9(2) . . ?
C56 C57 C60 120.7(2) . . ?
C59 C58 C57 121.1(2) . . ?
C58 C59 C54 120.4(2) . . ?
O87 C60 C57 112.71(18) . . ?
O87 C61 C32 113.51(17) . . ?
C1 N1 C5 118.36(17) . . ?
C1 N1 Ag1 121.85(13) . . ?
C5 N1 Ag1 118.62(13) . . ?
C32 N2 C36 119.01(17) . . ?
C32 N2 Ag2 122.31(14) . . ?
C36 N2 Ag2 118.68(13) . . ?
C61 O87 C60 114.65(16) . . ?
C50 O88 C53 118.57(17) . . ?
C46 O90 C45 116.81(17) . . ?
C38 O91 C37 112.16(16) . . ?
C30 O95 C29 113.09(17) . . ?
C19 O96 C22 117.22(17) . . ?
C15 O98 C14 116.89(18) . . ?
C7 O99 C6 111.17(15) . . ?
O93 S1 O94 116.19(10) . . ?
O93 S1 O92 114.72(10) . . ?
O94 S1 O92 114.09(10) . . ?
O93 S1 C31 104.11(11) . . ?
O94 S1 C31 103.22(11) . . ?
O92 S1 C31 102.03(10) . . ?
N1 Ag1 N1 180.0 2_656 . ?
N2 Ag2 N2 180.00(13) 2_655 . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 997801'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sr1ag_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C124 H116 Ag2 F6 N8 O18 S2'
_chemical_formula_weight         2400.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7502(4)
_cell_length_b                   15.4683(5)
_cell_length_c                   17.5738(3)
_cell_angle_alpha                108.091(2)
_cell_angle_beta                 101.907(2)
_cell_angle_gamma                98.189(3)
_cell_volume                     2896.75(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    22014
_cell_measurement_theta_min      4.1560
_cell_measurement_theta_max      76.1130

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_standards_number         36632
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34617
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         76.91
_reflns_number_total             12033
_reflns_number_gt                11299
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The triflate anion was disordered over two sites. The triflate anio was
 determined to have occupancy of 50 percentage in each site, and was
 modeled with the same occupancies using the PART command. In addition, the
 disordered triflate anion was modeled with rigid-body modeling; a
 combination of DIFX, SADI and ISOR commands were used.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1498P)²+3.0028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12033
_refine_ls_number_parameters     795
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1091(4) 0.6995(3) 0.9675(2) 0.0471(8) Uani 1 1 d . . .
C2 C 0.1146(5) 0.6063(3) 0.9507(3) 0.0683(12) Uani 1 1 d . . .
H2 H 0.1884 0.5896 0.9660 0.082 Uiso 1 1 calc R . .
C3 C 0.0106(6) 0.5386(3) 0.9114(4) 0.0794(16) Uani 1 1 d . . .
H3 H 0.0115 0.4748 0.9018 0.095 Uiso 1 1 calc R . .
C4 C -0.0944(5) 0.5638(3) 0.8861(3) 0.0671(12) Uani 1 1 d . . .
H4 H -0.1660 0.5176 0.8572 0.081 Uiso 1 1 calc R . .
C5 C -0.0944(4) 0.6576(2) 0.9033(2) 0.0488(8) Uani 1 1 d . . .
C6 C -0.2041(3) 0.6908(3) 0.8766(3) 0.0551(9) Uani 1 1 d . . .
H6A H -0.2712 0.6369 0.8429 0.066 Uiso 1 1 calc R . .
H6B H -0.2270 0.7279 0.9258 0.066 Uiso 1 1 calc R . .
C7 C -0.2781(3) 0.7819(4) 0.7978(3) 0.0654(11) Uani 1 1 d . . .
H7A H -0.2970 0.8275 0.8445 0.078 Uiso 1 1 calc R . .
H7B H -0.3492 0.7301 0.7686 0.078 Uiso 1 1 calc R . .
C8 C -0.2460(3) 0.8279(4) 0.7392(3) 0.0652(12) Uani 1 1 d . . .
C9 C -0.2335(4) 0.9245(4) 0.7609(4) 0.0760(15) Uani 1 1 d . . .
H9 H -0.2464 0.9590 0.8123 0.091 Uiso 1 1 calc R . .
C10 C -0.2034(4) 0.9709(5) 0.7108(5) 0.086(2) Uani 1 1 d . . .
H10 H -0.1967 1.0365 0.7272 0.103 Uiso 1 1 calc R . .
C11 C -0.1827(4) 0.9226(6) 0.6363(5) 0.100(3) Uani 1 1 d . . .
C12 C -0.1944(5) 0.8228(5) 0.6117(4) 0.093(2) Uani 1 1 d . . .
H12 H -0.1800 0.7884 0.5609 0.111 Uiso 1 1 calc R . .
C13 C -0.2271(4) 0.7782(4) 0.6642(3) 0.0708(13) Uani 1 1 d . . .
H13 H -0.2367 0.7124 0.6483 0.085 Uiso 1 1 calc R . .
C14 C -0.1474(5) 0.9719(7) 0.5799(5) 0.135(4) Uani 1 1 d . . .
H14A H -0.1545 0.9253 0.5248 0.162 Uiso 1 1 calc R . .
H14B H -0.2022 1.0134 0.5721 0.162 Uiso 1 1 calc R . .
C15 C 0.0656(5) 0.9851(5) 0.5983(3) 0.084(2) Uani 1 1 d . . .
C16 C 0.1791(4) 1.0379(4) 0.6469(2) 0.0620(12) Uani 1 1 d . . .
H16 H 0.1881 1.0990 0.6852 0.074 Uiso 1 1 calc R . .
C17 C 0.2767(4) 1.0009(3) 0.6389(2) 0.0616(12) Uani 1 1 d . . .
C18 C 0.2683(6) 0.9146(4) 0.5797(3) 0.0791(16) Uani 1 1 d . . .
H18 H 0.3365 0.8898 0.5730 0.095 Uiso 1 1 calc R . .
C19 C 0.1512(9) 0.8654(5) 0.5295(3) 0.111(3) Uani 1 1 d . . .
C20 C 0.0512(6) 0.8996(5) 0.5408(3) 0.100(3) Uani 1 1 d . . .
H20 H -0.0262 0.8638 0.5088 0.120 Uiso 1 1 calc R . .
C21 C 0.1143(11) 0.7631(14) 0.4471(10) 0.216(9) Uani 1 1 d . . .
H21A H 0.0656 0.7120 0.4569 0.259 Uiso 1 1 calc R . .
H21B H 0.0734 0.7698 0.3946 0.259 Uiso 1 1 calc R . .
C22 C 0.4703(4) 1.0133(3) 0.7240(3) 0.0608(10) Uani 1 1 d . . .
H22A H 0.5493 1.0572 0.7469 0.073 Uiso 1 1 calc R . .
H22B H 0.4770 0.9585 0.6788 0.073 Uiso 1 1 calc R . .
C23 C 0.4378(3) 0.9815(3) 0.7920(2) 0.0473(8) Uani 1 1 d . . .
C24 C 0.4736(3) 0.9043(3) 0.8055(3) 0.0533(9) Uani 1 1 d . . .
H24 H 0.5162 0.8703 0.7707 0.064 Uiso 1 1 calc R . .
C25 C 0.4479(3) 0.8760(3) 0.8696(3) 0.0512(8) Uani 1 1 d . . .
H25 H 0.4749 0.8241 0.8787 0.061 Uiso 1 1 calc R . .
C26 C 0.3831(3) 0.9232(3) 0.9200(2) 0.0474(8) Uani 1 1 d . . .
C27 C 0.3476(3) 1.0006(2) 0.9066(2) 0.0450(7) Uani 1 1 d . . .
H27 H 0.3043 1.0342 0.9411 0.054 Uiso 1 1 calc R . .
C28 C 0.3747(3) 1.0295(2) 0.8435(2) 0.0443(7) Uani 1 1 d . . .
H28 H 0.3497 1.0826 0.8356 0.053 Uiso 1 1 calc R . .
C29 C 0.3501(4) 0.8902(3) 0.9863(2) 0.0569(10) Uani 1 1 d . . .
H29A H 0.4192 0.8725 1.0159 0.068 Uiso 1 1 calc R . .
H29B H 0.3286 0.9411 1.0272 0.068 Uiso 1 1 calc R . .
C30 C 0.2176(4) 0.7771(3) 1.0098(2) 0.0529(9) Uani 1 1 d . . .
H30A H 0.2003 0.8278 1.0533 0.063 Uiso 1 1 calc R . .
H30B H 0.2836 0.7540 1.0364 0.063 Uiso 1 1 calc R . .
C49 C 0.1593(3) 0.6864(2) 0.71730(18) 0.0392(6) Uani 1 1 d . . .
H49 H 0.1735 0.6770 0.7720 0.047 Uiso 1 1 calc R . .
C50 C 0.0420(3) 0.6199(2) 0.6629(2) 0.0507(8) Uani 1 1 d . . .
C51 C -0.0044(5) 0.6196(4) 0.5832(3) 0.0750(14) Uani 1 1 d . . .
H51 H 0.0380 0.6598 0.5623 0.090 Uiso 1 1 calc R . .
C52 C -0.1128(6) 0.5604(6) 0.5346(5) 0.121(3) Uani 1 1 d . . .
H52 H -0.1444 0.5616 0.4807 0.145 Uiso 1 1 calc R . .
C53 C -0.1747(7) 0.5009(6) 0.5620(8) 0.160(6) Uani 1 1 d . . .
H53 H -0.2495 0.4614 0.5284 0.192 Uiso 1 1 calc R . .
C54 C -0.1272(8) 0.4992(5) 0.6383(9) 0.139(4) Uani 1 1 d . . .
H54 H -0.1685 0.4560 0.6571 0.167 Uiso 1 1 calc R . .
C55 C -0.0193(5) 0.5588(4) 0.6907(5) 0.0853(17) Uani 1 1 d . . .
H55 H 0.0109 0.5570 0.7446 0.102 Uiso 1 1 calc R . .
C56 C 0.2639(3) 0.6622(2) 0.6824(2) 0.0459(7) Uani 1 1 d . . .
C57 C 0.3161(5) 0.7105(3) 0.6396(4) 0.0743(14) Uani 1 1 d . . .
H57 H 0.2855 0.7608 0.6296 0.089 Uiso 1 1 calc R . .
C58 C 0.4140(6) 0.6859(4) 0.6107(4) 0.092(2) Uani 1 1 d . . .
H58 H 0.4506 0.7211 0.5831 0.110 Uiso 1 1 calc R . .
C59 C 0.4570(4) 0.6126(4) 0.6218(4) 0.0853(18) Uani 1 1 d . . .
H59 H 0.5220 0.5956 0.6008 0.102 Uiso 1 1 calc R . .
C60 C 0.4052(5) 0.5623(5) 0.6642(4) 0.0831(15) Uani 1 1 d . . .
H60 H 0.4350 0.5111 0.6727 0.100 Uiso 1 1 calc R . .
C61 C 0.3100(4) 0.5877(4) 0.6940(3) 0.0654(11) Uani 1 1 d . . .
H61 H 0.2752 0.5535 0.7231 0.079 Uiso 1 1 calc R . .
C47 C 0.0612(3) 0.8084(2) 0.78710(18) 0.0356(6) Uani 1 1 d . . .
H47A H -0.0200 0.7735 0.7527 0.043 Uiso 1 1 calc R . .
H47B H 0.0814 0.7855 0.8339 0.043 Uiso 1 1 calc R . .
N4 N 0.0615(2) 0.90806(17) 0.82028(15) 0.0323(5) Uani 1 1 d . . .
C46 C -0.0805(3) 1.0257(2) 1.21304(18) 0.0345(6) Uani 1 1 d . . .
H46 H -0.0974 1.0334 1.2650 0.041 Uiso 1 1 calc R . .
C44 C -0.0862(3) 0.8479(2) 1.1570(2) 0.0400(7) Uani 1 1 d . . .
H44A H -0.0264 0.8171 1.1336 0.048 Uiso 1 1 calc R . .
H44B H -0.0763 0.8480 1.2144 0.048 Uiso 1 1 calc R . .
O94 O -0.20483(19) 0.79957(15) 1.10673(16) 0.0414(5) Uani 1 1 d . . .
C31 C -0.2276(3) 0.7023(2) 1.0967(2) 0.0427(7) Uani 1 1 d . . .
H31 H -0.1596 0.6763 1.0800 0.051 Uiso 1 1 calc R . .
C32 C -0.3394(3) 0.6540(2) 1.0267(2) 0.0431(7) Uani 1 1 d . . .
C37 C -0.4295(3) 0.6991(2) 1.0069(2) 0.0483(8) Uani 1 1 d . . .
H37 H -0.4216 0.7630 1.0381 0.058 Uiso 1 1 calc R . .
C36 C -0.5308(4) 0.6514(3) 0.9420(3) 0.0551(9) Uani 1 1 d . . .
H36 H -0.5916 0.6829 0.9290 0.066 Uiso 1 1 calc R . .
C35 C -0.5438(4) 0.5583(3) 0.8964(3) 0.0582(10) Uani 1 1 d . . .
H35 H -0.6135 0.5258 0.8524 0.070 Uiso 1 1 calc R . .
C34 C -0.4551(4) 0.5131(3) 0.9149(3) 0.0584(10) Uani 1 1 d . . .
H34 H -0.4636 0.4491 0.8835 0.070 Uiso 1 1 calc R . .
C33 C -0.3531(4) 0.5605(2) 0.9795(3) 0.0507(8) Uani 1 1 d . . .
H33 H -0.2920 0.5288 0.9915 0.061 Uiso 1 1 calc R . .
C38 C -0.2358(3) 0.6894(2) 1.1784(2) 0.0469(8) Uani 1 1 d . . .
C39 C -0.1516(4) 0.6520(3) 1.2181(3) 0.0572(10) Uani 1 1 d . . .
H39 H -0.0896 0.6336 1.1940 0.069 Uiso 1 1 calc R . .
C40 C -0.1573(5) 0.6411(4) 1.2935(3) 0.0736(14) Uani 1 1 d . . .
H40 H -0.1002 0.6148 1.3201 0.088 Uiso 1 1 calc R . .
C41 C -0.2451(5) 0.6684(4) 1.3283(3) 0.0761(15) Uani 1 1 d . . .
H41 H -0.2487 0.6614 1.3796 0.091 Uiso 1 1 calc R . .
C42 C -0.3292(5) 0.7062(4) 1.2902(3) 0.0721(13) Uani 1 1 d . . .
H42 H -0.3898 0.7259 1.3154 0.086 Uiso 1 1 calc R . .
C43 C -0.3242(4) 0.7154(3) 1.2142(3) 0.0592(10) Uani 1 1 d . . .
H43 H -0.3831 0.7400 1.1870 0.071 Uiso 1 1 calc R . .
C62 C 0.3286(3) 0.6951(3) 0.2023(3) 0.0528(19) Uani 0.50 1 d PDU A 1
N1 N 0.0057(3) 0.72392(18) 0.94579(17) 0.0407(6) Uani 1 1 d . . .
N3 N 0.0413(2) 0.94468(17) 0.89507(15) 0.0343(5) Uani 1 1 d . . .
N2 N -0.0462(2) 0.96532(17) 1.09136(16) 0.0358(5) Uani 1 1 d . . .
C45 C -0.0706(3) 0.9445(2) 1.15672(19) 0.0356(6) Uani 1 1 d . . .
C48 C 0.1491(3) 0.7888(2) 0.73496(18) 0.0371(6) Uani 1 1 d . . .
H48A H 0.2281 0.8312 0.7652 0.045 Uiso 1 1 calc R . .
H48B H 0.1209 0.7992 0.6821 0.045 Uiso 1 1 calc R . .
O95 O 0.2514(2) 0.81146(18) 0.94919(14) 0.0459(5) Uani 1 1 d . . .
O96 O 0.3853(3) 1.0576(2) 0.69025(18) 0.0570(7) Uani 1 1 d . . .
O97 O 0.2244(8) 0.7529(4) 0.4492(4) 0.152(3) Uani 1 1 d . . .
H97 H 0.2567 0.7881 0.4280 0.229 Uiso 1 1 calc R . .
O98 O -0.0258(3) 1.0266(4) 0.6149(3) 0.1047(18) Uani 1 1 d . . .
O99 O -0.1785(2) 0.74675(19) 0.82886(17) 0.0495(6) Uani 1 1 d . . .
F1 F 0.4105(5) 0.7631(4) 0.2011(5) 0.104(2) Uani 0.50 1 d PDU A 1
F2 F 0.3804(7) 0.6559(5) 0.2534(4) 0.128(3) Uani 0.50 1 d PDU A 1
F3 F 0.2911(6) 0.6312(4) 0.1263(3) 0.0864(18) Uani 0.50 1 d PDU A 1
S1 S 0.2012(3) 0.7373(2) 0.2312(2) 0.0609(8) Uani 0.50 1 d PD A 1
Ag1 Ag -0.00780(2) 0.871921(13) 0.982102(13) 0.04033(11) Uani 1 1 d . . .
O1 O 0.1514(7) 0.7693(5) 0.1658(3) 0.107(3) Uani 0.50 1 d PDU A 1
O2 O 0.2552(7) 0.8103(4) 0.3105(3) 0.091(2) Uani 0.50 1 d PDU A 1
O3 O 0.1266(7) 0.6573(4) 0.2350(5) 0.128(4) Uani 0.50 1 d PDU A 1
S2 S 0.1856(3) 0.7576(2) 0.2147(2) 0.0704(10) Uani 0.50 1 d PD B 2
O6 O 0.1044(5) 0.6813(3) 0.1464(3) 0.078(2) Uani 0.50 1 d PDU B 2
F6 F 0.4058(5) 0.7747(5) 0.2948(4) 0.113(3) Uani 0.50 1 d PDU B 2
O4 O 0.2231(6) 0.8383(3) 0.1939(4) 0.0780(19) Uani 0.50 1 d PDU B 2
O5 O 0.1511(8) 0.7789(5) 0.2913(3) 0.117(3) Uani 0.50 1 d PDU B 2
F4 F 0.3624(8) 0.6976(7) 0.1638(4) 0.128(3) Uani 0.50 1 d PDU B 2
F5 F 0.3011(8) 0.6342(4) 0.2453(5) 0.136(4) Uani 0.50 1 d PDU B 2
C63 C 0.3208(3) 0.7136(4) 0.2306(3) 0.072(3) Uani 0.50 1 d PDU B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(5) . ?
C1 C2 1.393(5) . ?
C1 C30 1.496(6) . ?
C2 C3 1.380(8) . ?
C3 C4 1.375(8) . ?
C4 C5 1.386(5) . ?
C5 N1 1.346(5) . ?
C5 C6 1.495(6) . ?
C6 O99 1.423(4) . ?
C7 O99 1.437(5) . ?
C7 C8 1.501(6) . ?
C8 C13 1.385(8) . ?
C8 C9 1.400(8) . ?
C9 C10 1.365(9) . ?
C10 C11 1.382(11) . ?
C11 C12 1.446(11) . ?
C11 C14 1.512(7) . ?
C12 C13 1.393(7) . ?
C14 O98 1.451(6) . ?
C15 C20 1.354(11) . ?
C15 O98 1.364(9) . ?
C15 C16 1.401(6) . ?
C16 C17 1.367(8) . ?
C17 O96 1.388(5) . ?
C17 C18 1.390(8) . ?
C18 C19 1.426(9) . ?
C19 C20 1.381(12) . ?
C19 C21 1.71(2) . ?
C21 O97 1.320(13) . ?
C22 O96 1.422(6) . ?
C22 C23 1.522(6) . ?
C23 C28 1.393(5) . ?
C23 C24 1.392(6) . ?
C24 C25 1.400(6) . ?
C25 C26 1.391(6) . ?
C26 C27 1.391(5) . ?
C26 C29 1.506(6) . ?
C27 C28 1.394(5) . ?
C29 O95 1.430(4) . ?
C30 O95 1.428(5) . ?
C49 C50 1.521(4) . ?
C49 C56 1.525(5) . ?
C49 C48 1.543(4) . ?
C50 C55 1.375(7) . ?
C50 C51 1.392(7) . ?
C51 C52 1.387(7) . ?
C52 C53 1.356(17) . ?
C53 C54 1.353(18) . ?
C54 C55 1.400(11) . ?
C56 C57 1.382(6) . ?
C56 C61 1.394(6) . ?
C57 C58 1.404(8) . ?
C58 C59 1.357(10) . ?
C59 C60 1.394(10) . ?
C60 C61 1.385(7) . ?
C47 N4 1.469(4) . ?
C47 C48 1.518(5) . ?
N4 C46 1.343(4) 2_577 ?
N4 N3 1.345(4) . ?
C46 N4 1.343(4) 2_577 ?
C46 C45 1.374(5) . ?
C44 O94 1.438(4) . ?
C44 C45 1.481(4) . ?
O94 C31 1.438(4) . ?
C31 C32 1.510(5) . ?
C31 C38 1.528(5) . ?
C32 C37 1.392(5) . ?
C32 C33 1.393(5) . ?
C37 C36 1.389(5) . ?
C36 C35 1.382(6) . ?
C35 C34 1.375(7) . ?
C34 C33 1.390(6) . ?
C38 C43 1.367(6) . ?
C38 C39 1.390(5) . ?
C39 C40 1.400(7) . ?
C40 C41 1.356(9) . ?
C41 C42 1.378(8) . ?
C42 C43 1.400(7) . ?
C62 F2 1.3289(10) . ?
C62 F1 1.3290(10) . ?
C62 F3 1.3294(10) . ?
C62 S1 1.8191(10) . ?
N1 Ag1 2.216(3) . ?
N3 N2 1.328(3) 2_577 ?
N3 Ag1 2.278(2) . ?
N2 N3 1.328(3) 2_577 ?
N2 C45 1.358(4) . ?
N2 Ag1 2.191(3) . ?
S1 O1 1.4381(10) . ?
S1 O3 1.4386(10) . ?
S1 O2 1.4409(10) . ?
S2 O5 1.4397(10) . ?
S2 O6 1.4400(10) . ?
S2 O4 1.4411(10) . ?
S2 C63 1.8195(10) . ?
F6 C63 1.3298(11) . ?
F4 C63 1.3299(10) . ?
F5 C63 1.3297(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.3(4) . . ?
N1 C1 C30 116.7(3) . . ?
C2 C1 C30 122.0(4) . . ?
C3 C2 C1 118.7(5) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C5 119.1(5) . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 122.5(4) . . ?
O99 C6 C5 107.9(3) . . ?
O99 C7 C8 108.5(3) . . ?
C13 C8 C9 118.6(5) . . ?
C13 C8 C7 122.2(5) . . ?
C9 C8 C7 119.3(5) . . ?
C10 C9 C8 122.3(7) . . ?
C9 C10 C11 120.0(6) . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 C14 121.4(8) . . ?
C12 C11 C14 119.2(8) . . ?
C13 C12 C11 118.6(7) . . ?
C8 C13 C12 121.1(6) . . ?
O98 C14 C11 110.8(4) . . ?
C20 C15 O98 124.3(5) . . ?
C20 C15 C16 121.2(7) . . ?
O98 C15 C16 114.4(6) . . ?
C17 C16 C15 119.4(5) . . ?
C16 C17 O96 115.5(4) . . ?
C16 C17 C18 122.0(5) . . ?
O96 C17 C18 122.4(5) . . ?
C17 C18 C19 116.1(7) . . ?
C20 C19 C18 122.2(7) . . ?
C20 C19 C21 111.0(7) . . ?
C18 C19 C21 126.7(9) . . ?
C15 C20 C19 118.8(5) . . ?
O97 C21 C19 96.5(12) . . ?
O96 C22 C23 112.9(3) . . ?
C28 C23 C24 118.2(4) . . ?
C28 C23 C22 121.5(4) . . ?
C24 C23 C22 120.3(4) . . ?
C25 C24 C23 121.1(4) . . ?
C24 C25 C26 120.5(4) . . ?
C27 C26 C25 118.3(4) . . ?
C27 C26 C29 121.0(4) . . ?
C25 C26 C29 120.7(4) . . ?
C26 C27 C28 121.1(4) . . ?
C23 C28 C27 120.8(3) . . ?
O95 C29 C26 109.7(3) . . ?
O95 C30 C1 108.6(3) . . ?
C50 C49 C56 111.6(3) . . ?
C50 C49 C48 110.8(3) . . ?
C56 C49 C48 114.3(3) . . ?
C55 C50 C51 118.9(5) . . ?
C55 C50 C49 121.1(5) . . ?
C51 C50 C49 120.0(4) . . ?
C52 C51 C50 119.9(7) . . ?
C53 C52 C51 121.6(9) . . ?
C54 C53 C52 118.2(6) . . ?
C53 C54 C55 122.5(9) . . ?
C50 C55 C54 118.8(8) . . ?
C57 C56 C61 117.8(4) . . ?
C57 C56 C49 123.4(4) . . ?
C61 C56 C49 118.8(4) . . ?
C56 C57 C58 120.5(5) . . ?
C59 C58 C57 121.0(6) . . ?
C58 C59 C60 119.6(5) . . ?
C59 C60 C61 119.5(6) . . ?
C60 C61 C56 121.7(5) . . ?
N4 C47 C48 112.6(2) . . ?
C46 N4 N3 110.4(3) 2_577 . ?
C46 N4 C47 129.6(3) 2_577 . ?
N3 N4 C47 120.0(2) . . ?
N4 C46 C45 106.1(3) 2_577 . ?
O94 C44 C45 106.6(2) . . ?
C31 O94 C44 111.9(2) . . ?
O94 C31 C32 107.4(3) . . ?
O94 C31 C38 110.8(3) . . ?
C32 C31 C38 113.4(3) . . ?
C37 C32 C33 118.3(3) . . ?
C37 C32 C31 122.8(3) . . ?
C33 C32 C31 118.9(3) . . ?
C36 C37 C32 120.5(4) . . ?
C35 C36 C37 120.4(4) . . ?
C34 C35 C36 119.7(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C33 C32 120.8(4) . . ?
C43 C38 C39 118.8(4) . . ?
C43 C38 C31 121.1(3) . . ?
C39 C38 C31 120.1(4) . . ?
C38 C39 C40 120.5(5) . . ?
C41 C40 C39 119.6(4) . . ?
C40 C41 C42 121.0(5) . . ?
C41 C42 C43 119.3(5) . . ?
C38 C43 C42 120.9(4) . . ?
F2 C62 F1 108.15(17) . . ?
F2 C62 F3 108.01(17) . . ?
F1 C62 F3 107.88(17) . . ?
F2 C62 S1 112.1(4) . . ?
F1 C62 S1 111.9(4) . . ?
F3 C62 S1 108.7(3) . . ?
C1 N1 C5 119.9(3) . . ?
C1 N1 Ag1 121.8(2) . . ?
C5 N1 Ag1 118.3(2) . . ?
N2 N3 N4 106.8(2) 2_577 . ?
N2 N3 Ag1 123.73(19) 2_577 . ?
N4 N3 Ag1 129.28(19) . . ?
N3 N2 C45 109.6(2) 2_577 . ?
N3 N2 Ag1 122.96(19) 2_577 . ?
C45 N2 Ag1 127.3(2) . . ?
N2 C45 C46 107.1(3) . . ?
N2 C45 C44 121.4(3) . . ?
C46 C45 C44 131.5(3) . . ?
C47 C48 C49 108.3(2) . . ?
C30 O95 C29 111.6(3) . . ?
C17 O96 C22 117.0(4) . . ?
C15 O98 C14 119.1(7) . . ?
C6 O99 C7 113.5(3) . . ?
O1 S1 O3 114.88(17) . . ?
O1 S1 O2 114.43(17) . . ?
O3 S1 O2 114.27(17) . . ?
O1 S1 C62 104.0(4) . . ?
O3 S1 C62 104.4(4) . . ?
O2 S1 C62 102.8(4) . . ?
N2 Ag1 N1 132.11(10) . . ?
N2 Ag1 N3 113.30(9) . . ?
N1 Ag1 N3 114.39(9) . . ?
O5 S2 O6 114.53(17) . . ?
O5 S2 O4 114.11(17) . . ?
O6 S2 O4 113.95(17) . . ?
O5 S2 C63 107.0(4) . . ?
O6 S2 C63 102.6(3) . . ?
O4 S2 C63 102.8(3) . . ?
F5 C63 F6 107.74(17) . . ?
F5 C63 F4 107.98(17) . . ?
F6 C63 F4 107.89(17) . . ?
F5 C63 S2 111.5(4) . . ?
F6 C63 S2 111.0(4) . . ?
F4 C63 S2 110.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.090

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 229 33 ' '
_platon_squeeze_details          
;
Disordered solvent methanol molecule that could not be appropriately modeled.
;
_database_code_depnum_ccdc_archive 'CCDC 997802'
