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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1400409'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 Ag F3 N2 O3 S'
_chemical_formula_sum            'C28 H38 Ag F3 N2 O3 S'
_chemical_formula_weight         647.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.9810(3)
_cell_length_b                   13.4443(3)
_cell_length_c                   17.5825(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3068.51(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    3422
_cell_measurement_theta_min      2.7970
_cell_measurement_theta_max      28.2160

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.773
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            7703
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         28.170
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             5632
_reflns_number_gt                5299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.609
_reflns_Friedel_fraction_max     0.640
_reflns_Friedel_fraction_full    0.838

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1954 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.013(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5632
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.29247(2) 0.66837(2) 0.45990(2) 0.02387(8) Uani 1 1 d . . . . .
C1 C 0.3215(3) 0.5833(3) 0.55577(17) 0.0191(8) Uani 1 1 d . . . . .
N2 N 0.2853(2) 0.5964(2) 0.62612(14) 0.0206(6) Uani 1 1 d . . . . .
C3 C 0.3239(3) 0.5208(3) 0.67986(19) 0.0262(9) Uani 1 1 d . . . . .
H3A H 0.2665 0.4874 0.7067 0.031 Uiso 1 1 calc R U . . .
H3B H 0.3710 0.5507 0.7178 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3803(3) 0.4493(3) 0.62862(19) 0.0269(9) Uani 1 1 d . . . . .
H4A H 0.4511 0.4366 0.6472 0.032 Uiso 1 1 calc R U . . .
H4B H 0.3430 0.3853 0.6242 0.032 Uiso 1 1 calc R U . . .
N5 N 0.3812(2) 0.5034(2) 0.55543(14) 0.0206(6) Uani 1 1 d . . . . .
C6 C 0.2079(3) 0.6674(3) 0.64918(16) 0.0216(7) Uani 1 1 d . . . . .
C7 C 0.2393(3) 0.7579(3) 0.68059(19) 0.0239(9) Uani 1 1 d . . . . .
C8 C 0.1627(3) 0.8229(3) 0.7047(2) 0.0336(9) Uani 1 1 d . . . . .
H8A H 0.1812 0.8850 0.7265 0.040 Uiso 1 1 calc R U . . .
C9 C 0.0599(3) 0.7979(3) 0.6973(2) 0.0348(10) Uani 1 1 d . . . . .
H9A H 0.0083 0.8435 0.7132 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0317(3) 0.7081(3) 0.6674(2) 0.0329(10) Uani 1 1 d . . . . .
H10A H -0.0393 0.6919 0.6633 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1053(3) 0.6395(3) 0.64254(19) 0.0244(9) Uani 1 1 d . . . . .
C12 C 0.3522(3) 0.7871(3) 0.6867(2) 0.0296(10) Uani 1 1 d . . . . .
H12A H 0.3937 0.7250 0.6799 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3819(4) 0.8571(4) 0.6236(2) 0.0573(16) Uani 1 1 d . . . . .
H13A H 0.4548 0.8748 0.6286 0.086 Uiso 1 1 calc R U . . .
H13B H 0.3397 0.9174 0.6267 0.086 Uiso 1 1 calc R U . . .
H13C H 0.3705 0.8247 0.5744 0.086 Uiso 1 1 calc R U . . .
C14 C 0.3815(3) 0.8309(4) 0.7633(2) 0.0476(12) Uani 1 1 d . . . . .
H14A H 0.4560 0.8421 0.7649 0.071 Uiso 1 1 calc R U . . .
H14B H 0.3618 0.7847 0.8038 0.071 Uiso 1 1 calc R U . . .
H14C H 0.3455 0.8943 0.7705 0.071 Uiso 1 1 calc R U . . .
C15 C 0.0714(3) 0.5412(3) 0.6104(2) 0.0340(10) Uani 1 1 d . . . . .
H15A H 0.1338 0.4983 0.6050 0.041 Uiso 1 1 calc R U . . .
C16 C -0.0044(4) 0.4875(4) 0.6623(3) 0.0640(16) Uani 1 1 d . . . . .
H16A H 0.0260 0.4802 0.7130 0.096 Uiso 1 1 calc R U . . .
H16B H -0.0196 0.4215 0.6414 0.096 Uiso 1 1 calc R U . . .
H16C H -0.0682 0.5261 0.6660 0.096 Uiso 1 1 calc R U . . .
C17 C 0.0243(4) 0.5543(4) 0.5313(3) 0.0527(13) Uani 1 1 d . . . . .
H17A H 0.0761 0.5820 0.4968 0.079 Uiso 1 1 calc R U . . .
H17B H -0.0346 0.5997 0.5345 0.079 Uiso 1 1 calc R U . . .
H17C H 0.0012 0.4896 0.5121 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4315(3) 0.4618(3) 0.48974(18) 0.0237(8) Uani 1 1 d . . . . .
C19 C 0.3758(3) 0.4014(3) 0.4406(2) 0.0303(9) Uani 1 1 d . . . . .
C20 C 0.4277(4) 0.3610(4) 0.3787(2) 0.0452(12) Uani 1 1 d . . . . .
H20A H 0.3914 0.3202 0.3436 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5312(4) 0.3792(4) 0.3674(2) 0.0474(13) Uani 1 1 d . . . . .
H21A H 0.5655 0.3503 0.3251 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5851(4) 0.4390(4) 0.4170(2) 0.0396(11) Uani 1 1 d . . . . .
H22A H 0.6562 0.4514 0.4082 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5370(3) 0.4816(3) 0.47981(18) 0.0259(8) Uani 1 1 d . . . . .
C24 C 0.2624(3) 0.3775(3) 0.4528(2) 0.0378(10) Uani 1 1 d . . . . .
H24A H 0.2384 0.4153 0.4985 0.045 Uiso 1 1 calc R U . . .
C25 C 0.2486(4) 0.2659(4) 0.4694(3) 0.0583(14) Uani 1 1 d . . . . .
H25A H 0.1756 0.2518 0.4785 0.087 Uiso 1 1 calc R U . . .
H25B H 0.2887 0.2478 0.5145 0.087 Uiso 1 1 calc R U . . .
H25C H 0.2726 0.2271 0.4256 0.087 Uiso 1 1 calc R U . . .
C26 C 0.1975(4) 0.4092(4) 0.3858(2) 0.0510(12) Uani 1 1 d . . . . .
H26A H 0.2059 0.4808 0.3774 0.077 Uiso 1 1 calc R U . . .
H26B H 0.1249 0.3945 0.3963 0.077 Uiso 1 1 calc R U . . .
H26C H 0.2195 0.3729 0.3403 0.077 Uiso 1 1 calc R U . . .
C27 C 0.5940(3) 0.5501(3) 0.5340(2) 0.0270(8) Uani 1 1 d . . . . .
H27A H 0.5582 0.5463 0.5842 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5877(3) 0.6577(3) 0.5072(2) 0.0383(10) Uani 1 1 d . . . . .
H28A H 0.5154 0.6766 0.5005 0.057 Uiso 1 1 calc R U . . .
H28B H 0.6241 0.6646 0.4586 0.057 Uiso 1 1 calc R U . . .
H28C H 0.6197 0.7012 0.5452 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7065(3) 0.5194(3) 0.5471(3) 0.0449(10) Uani 1 1 d . . . . .
H29A H 0.7090 0.4500 0.5640 0.067 Uiso 1 1 calc R U . . .
H29B H 0.7371 0.5623 0.5861 0.067 Uiso 1 1 calc R U . . .
H29C H 0.7451 0.5265 0.4995 0.067 Uiso 1 1 calc R U . . .
S30 S 0.22950(7) 0.71700(7) 0.28760(5) 0.0242(2) Uani 1 1 d . . . . .
O31 O 0.2718(2) 0.75521(19) 0.35924(12) 0.0288(6) Uani 1 1 d . . . . .
O32 O 0.1439(2) 0.6516(2) 0.29721(15) 0.0358(7) Uani 1 1 d . . . . .
O33 O 0.3065(2) 0.6882(2) 0.23404(14) 0.0376(7) Uani 1 1 d . . . . .
C30 C 0.1738(3) 0.8298(4) 0.2470(2) 0.0359(10) Uani 1 1 d . . . . .
F31 F 0.1380(2) 0.8111(2) 0.17772(13) 0.0634(9) Uani 1 1 d . . . . .
F32 F 0.2442(2) 0.9014(2) 0.24132(15) 0.0565(8) Uani 1 1 d . . . . .
F33 F 0.0974(2) 0.8642(2) 0.28837(14) 0.0511(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.072(3) . ?
Ag1 O31 2.137(2) . ?
C1 N5 1.325(4) . ?
C1 N2 1.335(4) . ?
N2 C6 1.444(4) . ?
N2 C3 1.476(4) . ?
C3 C4 1.507(5) . ?
C4 N5 1.478(4) . ?
N5 C18 1.439(4) . ?
C6 C11 1.388(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.391(5) . ?
C7 C12 1.520(5) . ?
C8 C9 1.382(6) . ?
C9 C10 1.367(6) . ?
C10 C11 1.397(6) . ?
C11 C15 1.504(6) . ?
C12 C13 1.506(6) . ?
C12 C14 1.518(5) . ?
C15 C16 1.524(6) . ?
C15 C17 1.528(6) . ?
C18 C19 1.390(5) . ?
C18 C23 1.406(5) . ?
C19 C20 1.390(5) . ?
C19 C24 1.521(6) . ?
C20 C21 1.380(6) . ?
C21 C22 1.377(6) . ?
C22 C23 1.393(5) . ?
C23 C27 1.517(5) . ?
C24 C26 1.510(6) . ?
C24 C25 1.538(6) . ?
C27 C28 1.525(6) . ?
C27 C29 1.534(5) . ?
S30 O32 1.427(3) . ?
S30 O33 1.427(3) . ?
S30 O31 1.467(2) . ?
S30 C30 1.825(4) . ?
C30 F33 1.315(5) . ?
C30 F31 1.327(4) . ?
C30 F32 1.331(5) . ?

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
C1 Ag1 O31 176.67(13) . . ?
N5 C1 N2 108.5(3) . . ?
N5 C1 Ag1 123.4(2) . . ?
N2 C1 Ag1 128.1(2) . . ?
C1 N2 C6 126.3(3) . . ?
C1 N2 C3 112.5(3) . . ?
C6 N2 C3 120.8(3) . . ?
N2 C3 C4 102.8(3) . . ?
N5 C4 C3 102.2(3) . . ?
C1 N5 C18 125.7(3) . . ?
C1 N5 C4 113.0(3) . . ?
C18 N5 C4 120.7(3) . . ?
C11 C6 C7 123.3(3) . . ?
C11 C6 N2 117.7(3) . . ?
C7 C6 N2 118.9(3) . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 C12 120.4(4) . . ?
C6 C7 C12 122.3(3) . . ?
C9 C8 C7 120.6(4) . . ?
C10 C9 C8 120.6(4) . . ?
C9 C10 C11 121.3(4) . . ?
C6 C11 C10 116.9(4) . . ?
C6 C11 C15 123.4(4) . . ?
C10 C11 C15 119.8(4) . . ?
C13 C12 C14 110.3(4) . . ?
C13 C12 C7 110.9(4) . . ?
C14 C12 C7 113.8(3) . . ?
C11 C15 C16 112.3(4) . . ?
C11 C15 C17 111.0(3) . . ?
C16 C15 C17 110.0(4) . . ?
C19 C18 C23 122.7(3) . . ?
C19 C18 N5 119.4(3) . . ?
C23 C18 N5 117.9(3) . . ?
C18 C19 C20 117.6(4) . . ?
C18 C19 C24 122.6(4) . . ?
C20 C19 C24 119.8(4) . . ?
C21 C20 C19 121.0(4) . . ?
C22 C21 C20 120.5(4) . . ?
C21 C22 C23 120.9(4) . . ?
C22 C23 C18 117.3(4) . . ?
C22 C23 C27 121.9(4) . . ?
C18 C23 C27 120.8(3) . . ?
C26 C24 C19 111.7(4) . . ?
C26 C24 C25 111.0(4) . . ?
C19 C24 C25 110.2(4) . . ?
C23 C27 C28 110.9(3) . . ?
C23 C27 C29 113.3(3) . . ?
C28 C27 C29 110.6(3) . . ?
O32 S30 O33 117.15(17) . . ?
O32 S30 O31 113.91(16) . . ?
O33 S30 O31 113.57(16) . . ?
O32 S30 C30 104.46(19) . . ?
O33 S30 C30 104.16(17) . . ?
O31 S30 C30 101.14(17) . . ?
S30 O31 Ag1 124.53(15) . . ?
F33 C30 F31 108.1(3) . . ?
F33 C30 F32 107.7(4) . . ?
F31 C30 F32 108.0(3) . . ?
F33 C30 S30 112.0(3) . . ?
F31 C30 S30 109.9(3) . . ?
F32 C30 S30 111.0(3) . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1400410'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H76 Ag2 Cl N4, C F3 O3 S, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C56.50 H79 Ag2 Cl4 F3 N4 O3 S'
_chemical_formula_weight         1308.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   20.2292(6)
_cell_length_b                   16.3318(4)
_cell_length_c                   20.2255(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.277(4)
_cell_angle_gamma                90
_cell_volume                     6226.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    6876
_cell_measurement_theta_min      2.7190
_cell_measurement_theta_max      27.8710

_exptl_crystal_description       'blocky needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             2700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.886
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            21593
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.495
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             12428
_reflns_number_gt                9549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+9.3105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12428
_refine_ls_number_parameters     707
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.42746(2) 0.25628(2) 0.68638(2) 0.02975(8) Uani 1 1 d . . . . .
Ag2 Ag 0.23669(2) 0.27396(2) 0.70958(2) 0.03172(8) Uani 1 1 d . . . . .
Cl1 Cl 0.36174(5) 0.27579(6) 0.76003(5) 0.0410(2) Uani 1 1 d . . . . .
C1 C 0.48899(17) 0.24834(18) 0.62372(17) 0.0235(7) Uani 1 1 d . . . . .
N2 N 0.51365(15) 0.18195(15) 0.60244(14) 0.0260(6) Uani 1 1 d . . . . .
C3 C 0.5533(2) 0.2012(2) 0.55580(19) 0.0334(8) Uani 1 1 d . . . . .
H3A H 0.5286 0.1797 0.5073 0.040 Uiso 1 1 calc R U . . .
H3B H 0.6019 0.1785 0.5750 0.040 Uiso 1 1 calc R U . . .
C4 C 0.55442(19) 0.2954(2) 0.55617(19) 0.0307(8) Uani 1 1 d . . . . .
H4A H 0.6031 0.3168 0.5798 0.037 Uiso 1 1 calc R U . . .
H4B H 0.5341 0.3179 0.5075 0.037 Uiso 1 1 calc R U . . .
N5 N 0.50891(14) 0.31425(15) 0.59771(14) 0.0253(6) Uani 1 1 d . . . . .
C6 C 0.50691(18) 0.09938(19) 0.62461(18) 0.0279(7) Uani 1 1 d . . . . .
C7 C 0.56166(19) 0.0682(2) 0.68416(19) 0.0320(8) Uani 1 1 d . . . . .
C8 C 0.5537(2) -0.0121(2) 0.7042(2) 0.0420(10) Uani 1 1 d . . . . .
H8A H 0.5898 -0.0355 0.7442 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4949(3) -0.0578(2) 0.6675(2) 0.0492(11) Uani 1 1 d . . . . .
H9A H 0.4907 -0.1122 0.6822 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4421(2) -0.0256(2) 0.6097(2) 0.0459(10) Uani 1 1 d . . . . .
H10A H 0.4015 -0.0579 0.5852 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4468(2) 0.0540(2) 0.5860(2) 0.0352(8) Uani 1 1 d . . . . .
C12 C 0.62590(19) 0.1181(2) 0.72728(19) 0.0363(9) Uani 1 1 d . . . . .
H12A H 0.6239 0.1714 0.7022 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6251(3) 0.1368(3) 0.8010(2) 0.0597(13) Uani 1 1 d . . . . .
H13A H 0.5805 0.1643 0.7963 0.090 Uiso 1 1 calc R U . . .
H13B H 0.6651 0.1726 0.8265 0.090 Uiso 1 1 calc R U . . .
H13C H 0.6290 0.0856 0.8274 0.090 Uiso 1 1 calc R U . . .
C14 C 0.6950(2) 0.0755(3) 0.7336(3) 0.0605(13) Uani 1 1 d . . . . .
H14A H 0.6953 0.0642 0.6861 0.091 Uiso 1 1 calc R U . . .
H14B H 0.6990 0.0238 0.7595 0.091 Uiso 1 1 calc R U . . .
H14C H 0.7352 0.1109 0.7594 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3870(2) 0.0872(2) 0.5221(2) 0.0402(9) Uani 1 1 d . . . . .
H15A H 0.4034 0.1401 0.5083 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3690(3) 0.0294(3) 0.4588(2) 0.0589(12) Uani 1 1 d . . . . .
H16A H 0.4116 0.0193 0.4477 0.088 Uiso 1 1 calc R U . . .
H16B H 0.3323 0.0542 0.4176 0.088 Uiso 1 1 calc R U . . .
H16C H 0.3515 -0.0226 0.4703 0.088 Uiso 1 1 calc R U . . .
C17 C 0.3219(2) 0.1055(3) 0.5407(3) 0.0642(13) Uani 1 1 d . . . . .
H17A H 0.3351 0.1428 0.5814 0.096 Uiso 1 1 calc R U . . .
H17B H 0.3036 0.0543 0.5527 0.096 Uiso 1 1 calc R U . . .
H17C H 0.2853 0.1310 0.4999 0.096 Uiso 1 1 calc R U . . .
C18 C 0.49711(18) 0.39697(18) 0.61552(18) 0.0267(7) Uani 1 1 d . . . . .
C19 C 0.43965(18) 0.44073(19) 0.56820(18) 0.0282(7) Uani 1 1 d . . . . .
C20 C 0.42952(19) 0.5208(2) 0.58678(19) 0.0314(8) Uani 1 1 d . . . . .
H20A H 0.3915 0.5525 0.5557 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4740(2) 0.5545(2) 0.6496(2) 0.0354(9) Uani 1 1 d . . . . .
H21A H 0.4658 0.6088 0.6617 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5302(2) 0.5107(2) 0.6953(2) 0.0337(8) Uani 1 1 d . . . . .
H22A H 0.5605 0.5353 0.7381 0.040 Uiso 1 1 calc R U . . .
C23 C 0.54344(18) 0.4302(2) 0.67931(19) 0.0285(7) Uani 1 1 d . . . . .
C24 C 0.38767(18) 0.4035(2) 0.50062(19) 0.0313(8) Uani 1 1 d . . . . .
H24A H 0.4068 0.3491 0.4937 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3791(2) 0.4557(3) 0.4357(2) 0.0501(11) Uani 1 1 d . . . . .
H25A H 0.4255 0.4643 0.4320 0.075 Uiso 1 1 calc R U . . .
H25B H 0.3585 0.5087 0.4403 0.075 Uiso 1 1 calc R U . . .
H25C H 0.3476 0.4277 0.3930 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3161(2) 0.3890(3) 0.5079(2) 0.0585(13) Uani 1 1 d . . . . .
H26A H 0.3229 0.3551 0.5499 0.088 Uiso 1 1 calc R U . . .
H26B H 0.2843 0.3608 0.4655 0.088 Uiso 1 1 calc R U . . .
H26C H 0.2953 0.4417 0.5131 0.088 Uiso 1 1 calc R U . . .
C27 C 0.60673(19) 0.3837(2) 0.73018(19) 0.0336(8) Uani 1 1 d . . . . .
H27A H 0.6090 0.3294 0.7082 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5974(2) 0.3678(3) 0.8007(2) 0.0518(11) Uani 1 1 d . . . . .
H28A H 0.6387 0.3379 0.8325 0.078 Uiso 1 1 calc R U . . .
H28B H 0.5544 0.3353 0.7923 0.078 Uiso 1 1 calc R U . . .
H28C H 0.5931 0.4201 0.8225 0.078 Uiso 1 1 calc R U . . .
C29 C 0.6762(2) 0.4287(3) 0.7414(2) 0.0529(11) Uani 1 1 d . . . . .
H29A H 0.6808 0.4381 0.6954 0.079 Uiso 1 1 calc R U . . .
H29B H 0.7161 0.3954 0.7714 0.079 Uiso 1 1 calc R U . . .
H29C H 0.6762 0.4813 0.7646 0.079 Uiso 1 1 calc R U . . .
C31 C 0.12720(18) 0.2729(2) 0.68479(17) 0.0269(7) Uani 1 1 d . . . . .
N32 N 0.07898(15) 0.32550(17) 0.64580(15) 0.0295(6) Uani 1 1 d . . . . .
C33 C 0.00628(18) 0.3034(2) 0.6409(2) 0.0368(9) Uani 1 1 d . . . . .
H33A H -0.0219 0.2807 0.5937 0.044 Uiso 1 1 calc R U . . .
H33B H -0.0189 0.3511 0.6507 0.044 Uiso 1 1 calc R U . . .
C34 C 0.02122(19) 0.2384(2) 0.6990(2) 0.0381(9) Uani 1 1 d . . . . .
H34A H 0.0142 0.2605 0.7415 0.046 Uiso 1 1 calc R U . . .
H34B H -0.0093 0.1897 0.6818 0.046 Uiso 1 1 calc R U . . .
N35 N 0.09638(15) 0.21898(18) 0.71380(15) 0.0317(7) Uani 1 1 d . . . . .
C36 C 0.09122(18) 0.3877(2) 0.60160(19) 0.0312(8) Uani 1 1 d . . . . .
C37 C 0.09657(19) 0.4688(2) 0.6253(2) 0.0346(8) Uani 1 1 d . . . . .
C38 C 0.1071(2) 0.5293(2) 0.5814(2) 0.0443(10) Uani 1 1 d . . . . .
H38A H 0.1110 0.5850 0.5959 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1117(2) 0.5089(3) 0.5169(2) 0.0472(10) Uani 1 1 d . . . . .
H39A H 0.1182 0.5507 0.4872 0.057 Uiso 1 1 calc R U . . .
C40 C 0.1070(2) 0.4285(3) 0.4955(2) 0.0444(10) Uani 1 1 d . . . . .
H40A H 0.1114 0.4157 0.4515 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0960(2) 0.3656(2) 0.53667(19) 0.0363(8) Uani 1 1 d . . . . .
C42 C 0.0950(2) 0.4900(2) 0.6982(2) 0.0395(9) Uani 1 1 d . . . . .
H42A H 0.0727 0.4428 0.7139 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1695(3) 0.5002(4) 0.7523(2) 0.0751(17) Uani 1 1 d . . . . .
H43A H 0.1671 0.5139 0.7986 0.113 Uiso 1 1 calc R U . . .
H43B H 0.1937 0.5443 0.7372 0.113 Uiso 1 1 calc R U . . .
H43C H 0.1958 0.4490 0.7561 0.113 Uiso 1 1 calc R U . . .
C44 C 0.0506(3) 0.5653(3) 0.6970(3) 0.0610(13) Uani 1 1 d . . . . .
H44A H 0.0512 0.5761 0.7449 0.091 Uiso 1 1 calc R U . . .
H44B H 0.0017 0.5560 0.6647 0.091 Uiso 1 1 calc R U . . .
H44C H 0.0703 0.6126 0.6806 0.091 Uiso 1 1 calc R U . . .
C45 C 0.0896(2) 0.2773(2) 0.5112(2) 0.0416(9) Uani 1 1 d . . . . .
H45A H 0.0811 0.2424 0.5480 0.050 Uiso 1 1 calc R U . . .
C46 C 0.0269(3) 0.2651(3) 0.4413(2) 0.0601(13) Uani 1 1 d . . . . .
H46A H 0.0247 0.2076 0.4267 0.090 Uiso 1 1 calc R U . . .
H46B H 0.0332 0.3000 0.4045 0.090 Uiso 1 1 calc R U . . .
H46C H -0.0172 0.2800 0.4478 0.090 Uiso 1 1 calc R U . . .
C47 C 0.1585(3) 0.2480(3) 0.5035(3) 0.0607(13) Uani 1 1 d . . . . .
H47A H 0.1529 0.1911 0.4870 0.091 Uiso 1 1 calc R U . . .
H47B H 0.1975 0.2515 0.5496 0.091 Uiso 1 1 calc R U . . .
H47C H 0.1691 0.2826 0.4691 0.091 Uiso 1 1 calc R U . . .
C48 C 0.13430(18) 0.1539(2) 0.76097(19) 0.0330(8) Uani 1 1 d . . . . .
C49 C 0.1299(2) 0.0755(2) 0.7323(2) 0.0384(9) Uani 1 1 d . . . . .
C50 C 0.1672(2) 0.0134(2) 0.7781(2) 0.0457(10) Uani 1 1 d . . . . .
H50A H 0.1652 -0.0409 0.7607 0.055 Uiso 1 1 calc R U . . .
C51 C 0.2066(2) 0.0298(3) 0.8478(2) 0.0459(10) Uani 1 1 d . . . . .
H51A H 0.2319 -0.0132 0.8780 0.055 Uiso 1 1 calc R U . . .
C52 C 0.2101(2) 0.1078(2) 0.8746(2) 0.0416(9) Uani 1 1 d . . . . .
H52A H 0.2383 0.1181 0.9229 0.050 Uiso 1 1 calc R U . . .
C53 C 0.17277(19) 0.1718(2) 0.8319(2) 0.0344(8) Uani 1 1 d . . . . .
C54 C 0.0904(2) 0.0583(2) 0.6541(2) 0.0467(10) Uani 1 1 d . . . . .
H54A H 0.0583 0.1059 0.6341 0.056 Uiso 1 1 calc R U . . .
C55 C 0.0440(3) -0.0179(3) 0.6416(3) 0.0798(17) Uani 1 1 d . . . . .
H55A H 0.0116 -0.0128 0.6676 0.120 Uiso 1 1 calc R U . . .
H55B H 0.0740 -0.0663 0.6584 0.120 Uiso 1 1 calc R U . . .
H55C H 0.0163 -0.0236 0.5908 0.120 Uiso 1 1 calc R U . . .
C56 C 0.1416(3) 0.0538(4) 0.6152(3) 0.0741(15) Uani 1 1 d . . . . .
H56A H 0.1707 0.1036 0.6248 0.111 Uiso 1 1 calc R U . . .
H56B H 0.1150 0.0492 0.5641 0.111 Uiso 1 1 calc R U . . .
H56C H 0.1724 0.0059 0.6316 0.111 Uiso 1 1 calc R U . . .
C57 C 0.1746(2) 0.2563(2) 0.8633(2) 0.0420(9) Uani 1 1 d . . . . .
H57A H 0.1463 0.2939 0.8243 0.050 Uiso 1 1 calc R U . . .
C58 C 0.2498(3) 0.2908(3) 0.8956(2) 0.0618(13) Uani 1 1 d . . . . .
H58A H 0.2717 0.2911 0.8596 0.093 Uiso 1 1 calc R U . . .
H58B H 0.2780 0.2565 0.9357 0.093 Uiso 1 1 calc R U . . .
H58C H 0.2479 0.3468 0.9122 0.093 Uiso 1 1 calc R U . . .
C59 C 0.1401(2) 0.2556(2) 0.9195(2) 0.0480(10) Uani 1 1 d . . . . .
H59A H 0.0921 0.2330 0.8988 0.072 Uiso 1 1 calc R U . . .
H59B H 0.1378 0.3117 0.9358 0.072 Uiso 1 1 calc R U . . .
H59C H 0.1685 0.2217 0.9598 0.072 Uiso 1 1 calc R U . . .
S60 S 0.20120(10) 0.67229(16) 0.38759(11) 0.0498(5) Uani 0.700(4) 1 d D U P A 1
O61 O 0.2675(3) 0.6311(3) 0.4290(3) 0.0720(15) Uani 0.700(4) 1 d D . P A 1
O62 O 0.1575(3) 0.6319(4) 0.3268(3) 0.0831(18) Uani 0.700(4) 1 d D U P A 1
O63 O 0.1659(3) 0.6950(3) 0.4351(2) 0.0674(15) Uani 0.700(4) 1 d D . P A 1
C60 C 0.2279(2) 0.7613(3) 0.3598(2) 0.0334(12) Uani 0.700(4) 1 d D . P A 1
F61 F 0.1724(3) 0.8091(4) 0.3193(2) 0.0849(15) Uani 0.700(4) 1 d D U P A 1
F62 F 0.2661(2) 0.8116(3) 0.4129(2) 0.0707(13) Uani 0.700(4) 1 d D U P A 1
F63 F 0.2668(3) 0.7454(3) 0.3189(3) 0.0885(16) Uani 0.700(4) 1 d D . P A 1
S60' S 0.2033(4) 0.7054(4) 0.3740(4) 0.080(2) Uiso 0.300(4) 1 d D U P A 2
O61' O 0.2592(6) 0.6985(7) 0.3490(7) 0.069(3) Uiso 0.300(4) 1 d D . P A 2
O62' O 0.1342(5) 0.6761(7) 0.3230(6) 0.054(3) Uiso 0.300(4) 1 d D U P A 2
O63' O 0.2205(8) 0.6631(7) 0.4429(7) 0.078(4) Uiso 0.300(4) 1 d D . P A 2
C60' C 0.1887(5) 0.8033(6) 0.3884(5) 0.043(3) Uiso 0.300(4) 1 d D . P A 2
F61' F 0.1403(5) 0.8152(6) 0.4199(5) 0.072(3) Uiso 0.300(4) 1 d D . P A 2
F62' F 0.2440(5) 0.8440(6) 0.4333(5) 0.064(3) Uiso 0.300(4) 1 d D U P A 2
F63' F 0.1606(8) 0.8493(7) 0.3310(7) 0.089(4) Uiso 0.300(4) 1 d D U P A 2
C70 C 0.1376(3) 0.7007(3) 0.1658(3) 0.0733(16) Uani 1 1 d . . . . .
H70A H 0.1202 0.6451 0.1487 0.088 Uiso 1 1 calc R U . . .
H70B H 0.1617 0.6980 0.2180 0.088 Uiso 1 1 calc R U . . .
Cl71 Cl 0.06620(7) 0.76670(9) 0.14534(8) 0.0772(4) Uani 1 1 d . . . . .
Cl72 Cl 0.19899(6) 0.73115(7) 0.12784(7) 0.0610(3) Uani 1 1 d . . . . .
C80 C 0.1210(9) 0.8923(9) 0.4365(10) 0.056(5) Uiso 0.363(13) 1 d D U P B 3
H80A H 0.0880 0.9029 0.3874 0.067 Uiso 0.363(13) 1 calc R U P B 3
H80B H 0.1478 0.8418 0.4358 0.067 Uiso 0.363(13) 1 calc R U P B 3
Cl81 Cl 0.1802(3) 0.9737(2) 0.4643(3) 0.0503(16) Uiso 0.363(13) 1 d D U P B 3
Cl82 Cl 0.0724(3) 0.8769(3) 0.4902(4) 0.0486(16) Uiso 0.363(13) 1 d D U P B 3
C85 C 0.129(2) 0.8849(14) 0.451(2) 0.049(11) Uiso 0.137(13) 1 d D U P B 4
H85A H 0.1026 0.8639 0.4028 0.059 Uiso 0.137(13) 1 calc R U P B 4
H85B H 0.1723 0.8506 0.4712 0.059 Uiso 0.137(13) 1 calc R U P B 4
Cl86 Cl 0.1568(14) 0.9847(9) 0.4425(13) 0.083(5) Uiso 0.137(13) 1 d D U P B 4
Cl87 Cl 0.0773(7) 0.8689(8) 0.5021(8) 0.038(4) Uiso 0.137(13) 1 d D U P B 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.078(3) . ?
Ag1 Cl1 2.3507(9) . ?
Ag2 C31 2.086(3) . ?
Ag2 Cl1 2.3597(10) . ?
C1 N5 1.324(4) . ?
C1 N2 1.329(4) . ?
N2 C6 1.443(4) . ?
N2 C3 1.477(4) . ?
C3 C4 1.538(5) . ?
C4 N5 1.487(4) . ?
N5 C18 1.440(4) . ?
C6 C11 1.396(5) . ?
C6 C7 1.403(5) . ?
C7 C8 1.400(5) . ?
C7 C12 1.514(5) . ?
C8 C9 1.372(6) . ?
C9 C10 1.370(6) . ?
C10 C11 1.401(5) . ?
C11 C15 1.514(5) . ?
C12 C14 1.526(5) . ?
C12 C13 1.528(5) . ?
C15 C17 1.524(6) . ?
C15 C16 1.525(5) . ?
C18 C23 1.400(5) . ?
C18 C19 1.404(5) . ?
C19 C20 1.396(5) . ?
C19 C24 1.517(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.377(5) . ?
C22 C23 1.401(5) . ?
C23 C27 1.523(5) . ?
C24 C25 1.521(5) . ?
C24 C26 1.525(5) . ?
C27 C28 1.527(5) . ?
C27 C29 1.527(5) . ?
C31 N32 1.324(4) . ?
C31 N35 1.332(4) . ?
N32 C36 1.433(4) . ?
N32 C33 1.482(4) . ?
C33 C34 1.529(5) . ?
C34 N35 1.473(4) . ?
N35 C48 1.448(4) . ?
C36 C41 1.399(5) . ?
C36 C37 1.399(5) . ?
C37 C38 1.396(5) . ?
C37 C42 1.528(5) . ?
C38 C39 1.382(6) . ?
C39 C40 1.374(6) . ?
C40 C41 1.390(5) . ?
C41 C45 1.522(5) . ?
C42 C43 1.517(6) . ?
C42 C44 1.517(5) . ?
C45 C46 1.532(6) . ?
C45 C47 1.533(6) . ?
C48 C53 1.393(5) . ?
C48 C49 1.395(5) . ?
C49 C50 1.396(5) . ?
C49 C54 1.517(5) . ?
C50 C51 1.372(6) . ?
C51 C52 1.376(6) . ?
C52 C53 1.391(5) . ?
C53 C57 1.514(5) . ?
C54 C56 1.511(6) . ?
C54 C55 1.525(6) . ?
C57 C58 1.530(6) . ?
C57 C59 1.533(6) . ?
S60 O62 1.394(4) . ?
S60 O63 1.437(4) . ?
S60 O61 1.462(5) . ?
S60 C60 1.714(6) . ?
C60 F62 1.350(6) . ?
C60 F63 1.358(6) . ?
C60 F61 1.370(6) . ?
S60' O61' 1.399(10) . ?
S60' O63' 1.480(10) . ?
S60' O62' 1.484(10) . ?
S60' C60' 1.672(11) . ?
C60' F63' 1.326(11) . ?
C60' F62' 1.334(11) . ?
C60' F61' 1.361(10) . ?
C70 Cl71 1.729(5) . ?
C70 Cl72 1.752(5) . ?
C80 Cl82 1.728(10) . ?
C80 Cl81 1.740(11) . ?
C85 Cl87 1.739(15) . ?
C85 Cl86 1.751(15) . ?

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
C1 Ag1 Cl1 175.40(9) . . ?
C31 Ag2 Cl1 169.17(9) . . ?
Ag1 Cl1 Ag2 119.23(4) . . ?
N5 C1 N2 109.3(3) . . ?
N5 C1 Ag1 121.9(2) . . ?
N2 C1 Ag1 128.8(2) . . ?
C1 N2 C6 125.0(3) . . ?
C1 N2 C3 112.8(3) . . ?
C6 N2 C3 122.2(3) . . ?
N2 C3 C4 102.8(2) . . ?
N5 C4 C3 101.5(2) . . ?
C1 N5 C18 124.2(3) . . ?
C1 N5 C4 113.4(3) . . ?
C18 N5 C4 121.9(2) . . ?
C11 C6 C7 122.9(3) . . ?
C11 C6 N2 118.9(3) . . ?
C7 C6 N2 118.1(3) . . ?
C8 C7 C6 116.8(3) . . ?
C8 C7 C12 120.2(3) . . ?
C6 C7 C12 123.0(3) . . ?
C9 C8 C7 121.4(4) . . ?
C10 C9 C8 120.5(4) . . ?
C9 C10 C11 121.3(4) . . ?
C6 C11 C10 117.1(4) . . ?
C6 C11 C15 123.5(3) . . ?
C10 C11 C15 119.5(3) . . ?
C7 C12 C14 111.8(3) . . ?
C7 C12 C13 111.0(3) . . ?
C14 C12 C13 110.1(4) . . ?
C11 C15 C17 110.6(3) . . ?
C11 C15 C16 111.6(3) . . ?
C17 C15 C16 111.3(4) . . ?
C23 C18 C19 122.8(3) . . ?
C23 C18 N5 118.6(3) . . ?
C19 C18 N5 118.6(3) . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C24 119.8(3) . . ?
C18 C19 C24 122.8(3) . . ?
C21 C20 C19 120.8(3) . . ?
C22 C21 C20 121.0(3) . . ?
C21 C22 C23 120.9(3) . . ?
C18 C23 C22 117.2(3) . . ?
C18 C23 C27 123.1(3) . . ?
C22 C23 C27 119.7(3) . . ?
C19 C24 C25 112.2(3) . . ?
C19 C24 C26 110.3(3) . . ?
C25 C24 C26 110.8(3) . . ?
C23 C27 C28 110.9(3) . . ?
C23 C27 C29 111.3(3) . . ?
C28 C27 C29 111.2(3) . . ?
N32 C31 N35 109.3(3) . . ?
N32 C31 Ag2 128.8(2) . . ?
N35 C31 Ag2 121.7(2) . . ?
C31 N32 C36 125.1(3) . . ?
C31 N32 C33 112.4(3) . . ?
C36 N32 C33 121.5(3) . . ?
N32 C33 C34 101.7(3) . . ?
N35 C34 C33 102.0(3) . . ?
C31 N35 C48 123.7(3) . . ?
C31 N35 C34 112.4(3) . . ?
C48 N35 C34 123.6(3) . . ?
C41 C36 C37 122.8(3) . . ?
C41 C36 N32 119.3(3) . . ?
C37 C36 N32 117.8(3) . . ?
C38 C37 C36 117.6(3) . . ?
C38 C37 C42 121.0(3) . . ?
C36 C37 C42 121.3(3) . . ?
C39 C38 C37 120.5(4) . . ?
C40 C39 C38 120.5(4) . . ?
C39 C40 C41 121.6(4) . . ?
C40 C41 C36 116.9(4) . . ?
C40 C41 C45 120.7(3) . . ?
C36 C41 C45 122.4(3) . . ?
C43 C42 C44 110.5(4) . . ?
C43 C42 C37 110.9(3) . . ?
C44 C42 C37 112.8(3) . . ?
C41 C45 C46 112.1(3) . . ?
C41 C45 C47 111.2(3) . . ?
C46 C45 C47 110.2(4) . . ?
C53 C48 C49 123.3(3) . . ?
C53 C48 N35 119.2(3) . . ?
C49 C48 N35 117.4(3) . . ?
C48 C49 C50 116.9(4) . . ?
C48 C49 C54 122.3(3) . . ?
C50 C49 C54 120.7(4) . . ?
C51 C50 C49 120.9(4) . . ?
C50 C51 C52 120.9(4) . . ?
C51 C52 C53 120.8(4) . . ?
C52 C53 C48 117.1(4) . . ?
C52 C53 C57 119.9(4) . . ?
C48 C53 C57 122.9(3) . . ?
C56 C54 C49 110.5(4) . . ?
C56 C54 C55 111.9(4) . . ?
C49 C54 C55 112.5(4) . . ?
C53 C57 C58 112.5(4) . . ?
C53 C57 C59 110.8(3) . . ?
C58 C57 C59 109.6(3) . . ?
O62 S60 O63 113.7(3) . . ?
O62 S60 O61 116.4(4) . . ?
O63 S60 O61 108.1(3) . . ?
O62 S60 C60 106.7(3) . . ?
O63 S60 C60 107.0(3) . . ?
O61 S60 C60 104.2(3) . . ?
F62 C60 F63 108.0(5) . . ?
F62 C60 F61 103.7(5) . . ?
F63 C60 F61 106.0(5) . . ?
F62 C60 S60 114.4(4) . . ?
F63 C60 S60 111.0(4) . . ?
F61 C60 S60 113.1(4) . . ?
O61' S60' O63' 111.0(9) . . ?
O61' S60' O62' 113.9(8) . . ?
O63' S60' O62' 110.1(9) . . ?
O61' S60' C60' 110.9(7) . . ?
O63' S60' C60' 106.1(7) . . ?
O62' S60' C60' 104.3(6) . . ?
F63' C60' F62' 107.5(10) . . ?
F63' C60' F61' 100.2(10) . . ?
F62' C60' F61' 100.3(9) . . ?
F63' C60' S60' 115.8(8) . . ?
F62' C60' S60' 115.9(8) . . ?
F61' C60' S60' 114.9(7) . . ?
Cl71 C70 Cl72 112.4(3) . . ?
Cl82 C80 Cl81 112.9(7) . . ?
Cl87 C85 Cl86 118.8(15) . . ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1400411'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H38 Ag Br N2'
_chemical_formula_sum            'C27 H38 Ag Br N2'
_chemical_formula_weight         578.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   10.94396(18)
_cell_length_b                   12.5589(2)
_cell_length_c                   19.9805(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2746.19(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    4465
_cell_measurement_theta_min      2.6640
_cell_measurement_theta_max      27.8630

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    2.204
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            14723
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.605
_diffrn_reflns_theta_max         28.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2964
_reflns_number_gt                2295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+2.7395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00172(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2964
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.7500 0.2500 0.27829(2) 0.02728(9) Uani 1 2 d S T P . .
Br1 Br 0.7500 0.2500 0.15778(2) 0.05658(14) Uani 1 2 d S T P . .
C1 C 0.7500 0.2500 0.38237(15) 0.0209(6) Uani 1 2 d S T P . .
N2 N 0.78325(17) 0.33077(14) 0.42082(9) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.7752(2) 0.30682(17) 0.49299(11) 0.0286(5) Uani 1 1 d . . . . .
H3A H 0.7191 0.3565 0.5161 0.034 Uiso 1 1 calc R U . . .
H3B H 0.8566 0.3101 0.5146 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8260(2) 0.43131(16) 0.39556(12) 0.0266(5) Uani 1 1 d . . . . .
C5 C 0.9519(2) 0.44508(18) 0.38647(12) 0.0326(5) Uani 1 1 d . . . . .
C6 C 0.9914(2) 0.54172(19) 0.36094(14) 0.0438(7) Uani 1 1 d . . . . .
H6A H 1.0764 0.5538 0.3549 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9098(3) 0.6203(2) 0.34425(16) 0.0516(8) Uani 1 1 d . . . . .
H7A H 0.9385 0.6856 0.3261 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7864(3) 0.6049(2) 0.35372(16) 0.0483(7) Uani 1 1 d . . . . .
H8A H 0.7309 0.6599 0.3417 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7413(2) 0.51043(18) 0.38052(12) 0.0340(5) Uani 1 1 d . . . . .
C10 C 1.0425(2) 0.3568(2) 0.40087(14) 0.0401(6) Uani 1 1 d . . . . .
H10A H 0.9983 0.2997 0.4260 0.048 Uiso 1 1 calc R U . . .
C11 C 1.0886(3) 0.3083(2) 0.33537(16) 0.0583(9) Uani 1 1 d . . . . .
H11A H 1.0187 0.2885 0.3073 0.088 Uiso 1 1 calc R U . . .
H11B H 1.1374 0.2448 0.3452 0.088 Uiso 1 1 calc R U . . .
H11C H 1.1391 0.3605 0.3117 0.088 Uiso 1 1 calc R U . . .
C12 C 1.1483(3) 0.3943(3) 0.44440(19) 0.0695(10) Uani 1 1 d . . . . .
H12A H 1.1962 0.4476 0.4200 0.104 Uiso 1 1 calc R U . . .
H12B H 1.2007 0.3335 0.4555 0.104 Uiso 1 1 calc R U . . .
H12C H 1.1163 0.4258 0.4857 0.104 Uiso 1 1 calc R U . . .
C13 C 0.6056(2) 0.4969(2) 0.39134(15) 0.0441(7) Uani 1 1 d . . . . .
H13A H 0.5929 0.4282 0.4158 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5531(3) 0.5860(3) 0.43465(17) 0.0629(9) Uani 1 1 d . . . . .
H14A H 0.5978 0.5892 0.4771 0.094 Uiso 1 1 calc R U . . .
H14B H 0.4665 0.5718 0.4435 0.094 Uiso 1 1 calc R U . . .
H14C H 0.5612 0.6541 0.4111 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5370(3) 0.4895(3) 0.32502(18) 0.0685(10) Uani 1 1 d . . . . .
H15A H 0.5456 0.5567 0.3006 0.103 Uiso 1 1 calc R U . . .
H15B H 0.4504 0.4756 0.3337 0.103 Uiso 1 1 calc R U . . .
H15C H 0.5712 0.4313 0.2982 0.103 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.080(3) . ?
Ag1 Br1 2.4077(4) . ?
C1 N2 1.323(2) 2_655 ?
C1 N2 1.323(2) . ?
N2 C4 1.438(3) . ?
N2 C3 1.476(3) . ?
C3 C3 1.530(4) 2_655 ?
C4 C9 1.392(3) . ?
C4 C5 1.400(3) . ?
C5 C6 1.386(3) . ?
C5 C10 1.515(3) . ?
C6 C7 1.372(4) . ?
C7 C8 1.377(4) . ?
C8 C9 1.393(3) . ?
C9 C13 1.511(3) . ?
C10 C12 1.523(4) . ?
C10 C11 1.529(4) . ?
C13 C15 1.525(4) . ?
C13 C14 1.527(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Br1 180.0 . . ?
N2 C1 N2 109.0(3) 2_655 . ?
N2 C1 Ag1 125.48(13) 2_655 . ?
N2 C1 Ag1 125.48(13) . . ?
C1 N2 C4 123.97(19) . . ?
C1 N2 C3 113.25(18) . . ?
C4 N2 C3 122.77(17) . . ?
N2 C3 C3 102.21(11) . 2_655 ?
C9 C4 C5 122.6(2) . . ?
C9 C4 N2 119.1(2) . . ?
C5 C4 N2 118.3(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C10 120.4(2) . . ?
C4 C5 C10 121.9(2) . . ?
C7 C6 C5 121.1(2) . . ?
C6 C7 C8 120.3(2) . . ?
C7 C8 C9 121.3(3) . . ?
C4 C9 C8 117.1(2) . . ?
C4 C9 C13 122.9(2) . . ?
C8 C9 C13 120.0(2) . . ?
C5 C10 C12 112.3(2) . . ?
C5 C10 C11 110.2(2) . . ?
C12 C10 C11 111.2(2) . . ?
C9 C13 C15 111.5(2) . . ?
C9 C13 C14 111.6(2) . . ?
C15 C13 C14 110.6(2) . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1400412'
_audit_update_record             
;
2015-05-12 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H38 Ag I N2, C H2 Cl2'
_chemical_formula_sum            'C28 H40 Ag Cl2 I N2'
_chemical_formula_weight         710.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.7195(5)
_cell_length_b                   19.0287(5)
_cell_length_c                   16.2788(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.154(4)
_cell_angle_gamma                90
_cell_volume                     3189.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    3471
_cell_measurement_theta_min      2.9260
_cell_measurement_theta_max      28.1790

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.785
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            11647
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.605
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6338
_reflns_number_gt                5184
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0169P)²+3.1008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6338
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.64066(3) 0.51195(2) 0.78636(2) 0.02776(8) Uani 1 1 d . . . . .
I1 I 0.65748(3) 0.37763(2) 0.80503(2) 0.04697(10) Uani 1 1 d . . . . .
C1 C 0.6364(3) 0.62140(17) 0.77284(19) 0.0234(7) Uani 1 1 d . . . . .
N2 N 0.6711(3) 0.66556(13) 0.83827(16) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.6619(4) 0.74066(17) 0.8119(2) 0.0308(8) Uani 1 1 d . . . . .
H3A H 0.7478 0.7640 0.8299 0.037 Uiso 1 1 calc R U . . .
H3B H 0.5999 0.7667 0.8357 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6123(4) 0.73466(17) 0.7144(2) 0.0319(8) Uani 1 1 d . . . . .
H4A H 0.5262 0.7572 0.6924 0.038 Uiso 1 1 calc R U . . .
H4B H 0.6739 0.7563 0.6864 0.038 Uiso 1 1 calc R U . . .
N5 N 0.6039(3) 0.65772(13) 0.70065(15) 0.0233(6) Uani 1 1 d . . . . .
C6 C 0.7080(3) 0.64417(16) 0.92677(19) 0.0245(7) Uani 1 1 d . . . . .
C7 C 0.6118(3) 0.63798(17) 0.9684(2) 0.0297(8) Uani 1 1 d . . . . .
C8 C 0.6498(4) 0.6168(2) 1.0539(2) 0.0408(10) Uani 1 1 d . . . . .
H8A H 0.5864 0.6113 1.0841 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7793(4) 0.6038(2) 1.0948(2) 0.0460(11) Uani 1 1 d . . . . .
H9A H 0.8039 0.5899 1.1531 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8719(4) 0.61074(19) 1.0523(2) 0.0419(10) Uani 1 1 d . . . . .
H10A H 0.9603 0.6016 1.0814 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8384(3) 0.63112(17) 0.9665(2) 0.0298(8) Uani 1 1 d . . . . .
C12 C 0.4704(3) 0.6518(2) 0.9243(2) 0.0380(9) Uani 1 1 d . . . . .
H12A H 0.4637 0.6662 0.8641 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3887(4) 0.5852(2) 0.9205(3) 0.0632(13) Uani 1 1 d . . . . .
H13A H 0.4269 0.5468 0.8955 0.095 Uiso 1 1 calc R U . . .
H13B H 0.2999 0.5940 0.8852 0.095 Uiso 1 1 calc R U . . .
H13C H 0.3871 0.5722 0.9784 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4170(4) 0.7119(2) 0.9665(3) 0.0529(11) Uani 1 1 d . . . . .
H14A H 0.4144 0.6975 1.0238 0.079 Uiso 1 1 calc R U . . .
H14B H 0.3290 0.7235 0.9319 0.079 Uiso 1 1 calc R U . . .
H14C H 0.4731 0.7531 0.9708 0.079 Uiso 1 1 calc R U . . .
C15 C 0.9413(4) 0.6379(2) 0.9191(2) 0.0397(9) Uani 1 1 d . . . . .
H15A H 0.8990 0.6597 0.8622 0.048 Uiso 1 1 calc R U . . .
C16 C 1.0523(4) 0.6857(2) 0.9653(3) 0.0605(12) Uani 1 1 d . . . . .
H16A H 1.0175 0.7317 0.9747 0.091 Uiso 1 1 calc R U . . .
H16B H 1.1129 0.6914 0.9304 0.091 Uiso 1 1 calc R U . . .
H16C H 1.0979 0.6649 1.0205 0.091 Uiso 1 1 calc R U . . .
C17 C 0.9930(5) 0.5663(2) 0.9025(3) 0.0716(15) Uani 1 1 d . . . . .
H17A H 1.0431 0.5457 0.9568 0.107 Uiso 1 1 calc R U . . .
H17B H 1.0492 0.5719 0.8646 0.107 Uiso 1 1 calc R U . . .
H17C H 0.9202 0.5354 0.8754 0.107 Uiso 1 1 calc R U . . .
C18 C 0.5526(3) 0.62887(16) 0.61646(19) 0.0254(7) Uani 1 1 d . . . . .
C19 C 0.6359(3) 0.62072(17) 0.5649(2) 0.0290(8) Uani 1 1 d . . . . .
C20 C 0.5817(4) 0.59671(19) 0.4821(2) 0.0380(9) Uani 1 1 d . . . . .
H20A H 0.6359 0.5908 0.4452 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4522(4) 0.5814(2) 0.4523(2) 0.0415(10) Uani 1 1 d . . . . .
H21A H 0.4174 0.5654 0.3952 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3722(4) 0.58894(19) 0.5046(2) 0.0379(9) Uani 1 1 d . . . . .
H22A H 0.2827 0.5775 0.4834 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4201(3) 0.61313(18) 0.5884(2) 0.0313(8) Uani 1 1 d . . . . .
C24 C 0.7801(4) 0.63454(19) 0.5982(2) 0.0352(9) Uani 1 1 d . . . . .
H24A H 0.7951 0.6574 0.6554 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8285(4) 0.6852(2) 0.5418(3) 0.0603(13) Uani 1 1 d . . . . .
H25A H 0.8178 0.6640 0.4855 0.090 Uiso 1 1 calc R U . . .
H25B H 0.9205 0.6955 0.5682 0.090 Uiso 1 1 calc R U . . .
H25C H 0.7783 0.7289 0.5354 0.090 Uiso 1 1 calc R U . . .
C26 C 0.8569(4) 0.5664(2) 0.6119(3) 0.0662(14) Uani 1 1 d . . . . .
H26A H 0.8228 0.5349 0.6482 0.099 Uiso 1 1 calc R U . . .
H26B H 0.9485 0.5764 0.6399 0.099 Uiso 1 1 calc R U . . .
H26C H 0.8488 0.5438 0.5566 0.099 Uiso 1 1 calc R U . . .
C27 C 0.3303(4) 0.6208(2) 0.6447(2) 0.0406(9) Uani 1 1 d . . . . .
H27A H 0.3819 0.6411 0.7004 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2783(4) 0.5495(2) 0.6633(3) 0.0611(13) Uani 1 1 d . . . . .
H28A H 0.2230 0.5296 0.6101 0.092 Uiso 1 1 calc R U . . .
H28B H 0.2274 0.5556 0.7043 0.092 Uiso 1 1 calc R U . . .
H28C H 0.3512 0.5177 0.6874 0.092 Uiso 1 1 calc R U . . .
C29 C 0.2188(4) 0.6714(2) 0.6059(3) 0.0593(12) Uani 1 1 d . . . . .
H29A H 0.1644 0.6519 0.5521 0.089 Uiso 1 1 calc R U . . .
H29B H 0.2541 0.7168 0.5948 0.089 Uiso 1 1 calc R U . . .
H29C H 0.1664 0.6779 0.6460 0.089 Uiso 1 1 calc R U . . .
C30 C 0.0805(5) 0.6607(3) 0.3140(3) 0.0837(17) Uani 1 1 d . . . . .
H30A H 0.1218 0.6301 0.2798 0.100 Uiso 1 1 calc R U . . .
H30B H 0.1498 0.6783 0.3634 0.100 Uiso 1 1 calc R U . . .
Cl1 Cl -0.02698(16) 0.61129(8) 0.35105(9) 0.0905(5) Uani 1 1 d . . . . .
Cl2 Cl 0.00802(16) 0.73164(8) 0.25151(8) 0.0847(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.094(3) . ?
Ag1 I1 2.5743(3) . ?
C1 N5 1.324(4) . ?
C1 N2 1.326(4) . ?
N2 C6 1.442(4) . ?
N2 C3 1.487(4) . ?
C3 C4 1.532(4) . ?
C4 N5 1.480(4) . ?
N5 C18 1.436(4) . ?
C6 C7 1.387(5) . ?
C6 C11 1.390(5) . ?
C7 C8 1.396(5) . ?
C7 C12 1.509(5) . ?
C8 C9 1.384(6) . ?
C9 C10 1.366(5) . ?
C10 C11 1.397(5) . ?
C11 C15 1.517(5) . ?
C12 C14 1.525(5) . ?
C12 C13 1.532(5) . ?
C15 C16 1.521(5) . ?
C15 C17 1.522(5) . ?
C18 C19 1.395(5) . ?
C18 C23 1.397(5) . ?
C19 C20 1.388(5) . ?
C19 C24 1.511(5) . ?
C20 C21 1.369(5) . ?
C21 C22 1.374(5) . ?
C22 C23 1.395(5) . ?
C23 C27 1.509(5) . ?
C24 C25 1.518(5) . ?
C24 C26 1.519(5) . ?
C27 C29 1.528(5) . ?
C27 C28 1.528(5) . ?
C30 Cl1 1.721(5) . ?
C30 Cl2 1.738(5) . ?

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
C1 Ag1 I1 177.34(9) . . ?
N5 C1 N2 109.1(3) . . ?
N5 C1 Ag1 127.3(2) . . ?
N2 C1 Ag1 123.6(2) . . ?
C1 N2 C6 124.1(3) . . ?
C1 N2 C3 113.3(3) . . ?
C6 N2 C3 122.5(2) . . ?
N2 C3 C4 101.7(2) . . ?
N5 C4 C3 102.6(2) . . ?
C1 N5 C18 125.7(3) . . ?
C1 N5 C4 113.1(3) . . ?
C18 N5 C4 120.9(2) . . ?
C7 C6 C11 123.1(3) . . ?
C7 C6 N2 118.5(3) . . ?
C11 C6 N2 118.4(3) . . ?
C6 C7 C8 117.4(3) . . ?
C6 C7 C12 122.5(3) . . ?
C8 C7 C12 120.0(3) . . ?
C9 C8 C7 120.5(3) . . ?
C10 C9 C8 120.8(3) . . ?
C9 C10 C11 120.9(4) . . ?
C6 C11 C10 117.4(3) . . ?
C6 C11 C15 121.8(3) . . ?
C10 C11 C15 120.8(3) . . ?
C7 C12 C14 111.7(3) . . ?
C7 C12 C13 111.2(3) . . ?
C14 C12 C13 110.8(3) . . ?
C11 C15 C16 112.2(3) . . ?
C11 C15 C17 111.5(3) . . ?
C16 C15 C17 110.5(3) . . ?
C19 C18 C23 122.8(3) . . ?
C19 C18 N5 118.5(3) . . ?
C23 C18 N5 118.6(3) . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 C24 121.0(3) . . ?
C18 C19 C24 121.8(3) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C21 C22 120.3(3) . . ?
C21 C22 C23 121.2(3) . . ?
C22 C23 C18 117.0(3) . . ?
C22 C23 C27 120.1(3) . . ?
C18 C23 C27 122.9(3) . . ?
C19 C24 C25 112.4(3) . . ?
C19 C24 C26 111.2(3) . . ?
C25 C24 C26 111.7(3) . . ?
C23 C27 C29 111.6(3) . . ?
C23 C27 C28 111.4(3) . . ?
C29 C27 C28 110.7(3) . . ?
Cl1 C30 Cl2 113.3(3) . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4

#===END


