# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1523061'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H68 Au Cl N2 O'
_chemical_formula_weight         765.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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                   24.165(7)
_cell_length_b                   8.609(3)
_cell_length_c                   18.260(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.647(7)
_cell_angle_gamma                90
_cell_volume                     3794.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4115
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.99

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    3.973
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_T_max  0.7036
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28778
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.843
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6914
_reflns_number_gt                4104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)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_number_reflns         6914
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.057
_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
Au1 Au 0.48599(2) 0.84359(4) 0.44311(2) 0.05848(13) Uani 1 1 d . . . . .
Cl1 Cl 0.48261(10) 0.9619(3) 0.33088(12) 0.0811(7) Uani 1 1 d . . . . .
O1 O 0.6170(4) 0.8765(10) 0.5776(6) 0.159(4) Uani 1 1 d . U . . .
H1A H 0.5864 0.9011 0.5913 0.238 Uiso 1 1 calc R U . . .
N1 N 0.5253(2) 0.6491(8) 0.5715(4) 0.0599(17) Uani 1 1 d . . . . .
N2 N 0.4453(2) 0.7445(8) 0.5872(4) 0.0578(17) Uani 1 1 d . . . . .
C1 C 0.4861(3) 0.7404(9) 0.5391(4) 0.0500(18) Uani 1 1 d . . . . .
C2 C 0.5099(4) 0.5952(11) 0.6387(5) 0.076(3) Uani 1 1 d . . . . .
H2A H 0.5300 0.5297 0.6704 0.091 Uiso 1 1 calc R U . . .
C3 C 0.4599(3) 0.6566(10) 0.6488(5) 0.068(2) Uani 1 1 d . . . . .
H3A H 0.4388 0.6428 0.6896 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5805(3) 0.6215(10) 0.5448(5) 0.066(2) Uani 1 1 d . . . . .
H4A H 0.5803 0.6449 0.4928 0.080 Uiso 1 1 calc R U . . .
H4B H 0.5899 0.5127 0.5512 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6239(3) 0.7207(11) 0.5851(6) 0.086(3) Uani 1 1 d . U . . .
H5A H 0.6226 0.6963 0.6374 0.103 Uiso 1 1 calc R U . . .
C6 C 0.6825(3) 0.6794(10) 0.5612(5) 0.073(2) Uani 1 1 d . . . . .
H6A H 0.6876 0.5678 0.5648 0.088 Uiso 1 1 calc R U . . .
H6B H 0.6856 0.7083 0.5102 0.088 Uiso 1 1 calc R U . . .
C7 C 0.7280(3) 0.7584(13) 0.6062(6) 0.090(3) Uani 1 1 d . . . . .
H7A H 0.7247 0.8695 0.5986 0.108 Uiso 1 1 calc R U . . .
H7B H 0.7223 0.7383 0.6575 0.108 Uiso 1 1 calc R U . . .
C8 C 0.7857(3) 0.7112(12) 0.5905(6) 0.089(3) Uani 1 1 d . . . . .
H8A H 0.7880 0.5989 0.5942 0.107 Uiso 1 1 calc R U . . .
H8B H 0.7921 0.7384 0.5401 0.107 Uiso 1 1 calc R U . . .
C9 C 0.8314(4) 0.7775(13) 0.6373(6) 0.094(3) Uani 1 1 d . . . . .
H9A H 0.8307 0.8893 0.6304 0.113 Uiso 1 1 calc R U . . .
H9B H 0.8230 0.7580 0.6879 0.113 Uiso 1 1 calc R U . . .
C10 C 0.8881(4) 0.7253(14) 0.6276(7) 0.105(4) Uani 1 1 d . . . . .
H10A H 0.8883 0.6132 0.6328 0.125 Uiso 1 1 calc R U . . .
H10B H 0.8966 0.7475 0.5773 0.125 Uiso 1 1 calc R U . . .
C11 C 0.9340(4) 0.7852(14) 0.6741(6) 0.105(4) Uani 1 1 d . . . . .
H11A H 0.9250 0.7654 0.7245 0.126 Uiso 1 1 calc R U . . .
H11B H 0.9343 0.8970 0.6679 0.126 Uiso 1 1 calc R U . . .
C12 C 0.9907(4) 0.7307(14) 0.6658(7) 0.112(4) Uani 1 1 d . . . . .
H12A H 0.9901 0.6185 0.6710 0.134 Uiso 1 1 calc R U . . .
H12B H 0.9998 0.7522 0.6157 0.134 Uiso 1 1 calc R U . . .
C13 C 1.0365(4) 0.7869(15) 0.7125(7) 0.111(4) Uani 1 1 d . . . . .
H13A H 1.0370 0.8991 0.7076 0.133 Uiso 1 1 calc R U . . .
H13B H 1.0275 0.7647 0.7626 0.133 Uiso 1 1 calc R U . . .
C14 C 1.0927(4) 0.7336(15) 0.7040(7) 0.118(4) Uani 1 1 d . . . . .
H14A H 1.0919 0.6214 0.7088 0.141 Uiso 1 1 calc R U . . .
H14B H 1.1013 0.7554 0.6536 0.141 Uiso 1 1 calc R U . . .
C15 C 1.1397(4) 0.7866(16) 0.7490(7) 0.117(4) Uani 1 1 d . . . . .
H15A H 1.1404 0.8988 0.7442 0.140 Uiso 1 1 calc R U . . .
H15B H 1.1310 0.7650 0.7993 0.140 Uiso 1 1 calc R U . . .
C16 C 1.1952(4) 0.7353(15) 0.7414(7) 0.116(4) Uani 1 1 d . . . . .
H16A H 1.1940 0.6230 0.7454 0.139 Uiso 1 1 calc R U . . .
H16B H 1.2036 0.7577 0.6910 0.139 Uiso 1 1 calc R U . . .
C17 C 1.2422(4) 0.7820(17) 0.7841(7) 0.125(5) Uani 1 1 d . . . . .
H17A H 1.2338 0.7595 0.8345 0.150 Uiso 1 1 calc R U . . .
H17B H 1.2434 0.8943 0.7802 0.150 Uiso 1 1 calc R U . . .
C18 C 1.2989(5) 0.7297(16) 0.7763(8) 0.126(4) Uani 1 1 d . . . . .
H18A H 1.2982 0.6179 0.7826 0.151 Uiso 1 1 calc R U . . .
H18B H 1.3069 0.7480 0.7254 0.151 Uiso 1 1 calc R U . . .
C19 C 1.3459(5) 0.782(2) 0.8180(8) 0.164(7) Uani 1 1 d . . . . .
H19A H 1.3783 0.7299 0.8022 0.246 Uiso 1 1 calc R U . . .
H19B H 1.3500 0.8923 0.8112 0.246 Uiso 1 1 calc R U . . .
H19C H 1.3413 0.7608 0.8689 0.246 Uiso 1 1 calc R U . . .
C20 C 0.3944(3) 0.8344(9) 0.5777(5) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.3998 0.9162 0.5422 0.075 Uiso 1 1 calc R U . . .
H20B H 0.3863 0.8830 0.6239 0.075 Uiso 1 1 calc R U . . .
C21 C 0.3462(3) 0.7369(11) 0.5523(5) 0.073(2) Uani 1 1 d . . . . .
H21A H 0.3408 0.6555 0.5880 0.087 Uiso 1 1 calc R U . . .
H21B H 0.3545 0.6877 0.5063 0.087 Uiso 1 1 calc R U . . .
C22 C 0.2925(3) 0.8290(10) 0.5415(6) 0.078(3) Uani 1 1 d . . . . .
H22A H 0.2974 0.9080 0.5045 0.094 Uiso 1 1 calc R U . . .
H22B H 0.2848 0.8812 0.5869 0.094 Uiso 1 1 calc R U . . .
C23 C 0.2429(3) 0.7269(11) 0.5180(6) 0.081(3) Uani 1 1 d . . . . .
H23A H 0.2512 0.6720 0.4735 0.097 Uiso 1 1 calc R U . . .
H23B H 0.2374 0.6499 0.5558 0.097 Uiso 1 1 calc R U . . .
C24 C 0.1896(3) 0.8176(11) 0.5047(6) 0.090(3) Uani 1 1 d . . . . .
H24A H 0.1949 0.8940 0.4666 0.108 Uiso 1 1 calc R U . . .
H24B H 0.1814 0.8732 0.5491 0.108 Uiso 1 1 calc R U . . .
C25 C 0.1402(3) 0.7157(11) 0.4820(6) 0.084(3) Uani 1 1 d . . . . .
H25A H 0.1488 0.6581 0.4383 0.100 Uiso 1 1 calc R U . . .
H25B H 0.1343 0.6411 0.5207 0.100 Uiso 1 1 calc R U . . .
C26 C 0.0869(4) 0.8065(11) 0.4666(6) 0.091(3) Uani 1 1 d . . . . .
H26A H 0.0784 0.8644 0.5103 0.110 Uiso 1 1 calc R U . . .
H26B H 0.0928 0.8810 0.4279 0.110 Uiso 1 1 calc R U . . .
C27 C 0.0374(3) 0.7056(10) 0.4441(6) 0.082(3) Uani 1 1 d . . . . .
H27A H 0.0317 0.6306 0.4827 0.098 Uiso 1 1 calc R U . . .
H27B H 0.0458 0.6483 0.4003 0.098 Uiso 1 1 calc R U . . .
C28 C -0.0161(3) 0.7962(11) 0.4293(6) 0.094(3) Uani 1 1 d . . . . .
H28A H -0.0243 0.8535 0.4732 0.113 Uiso 1 1 calc R U . . .
H28B H -0.0101 0.8715 0.3909 0.113 Uiso 1 1 calc R U . . .
C29 C -0.0653(3) 0.6996(10) 0.4070(6) 0.079(3) Uani 1 1 d . . . . .
H29A H -0.0717 0.6253 0.4457 0.095 Uiso 1 1 calc R U . . .
H29B H -0.0570 0.6412 0.3634 0.095 Uiso 1 1 calc R U . . .
C30 C -0.1181(4) 0.7905(11) 0.3913(6) 0.091(3) Uani 1 1 d . . . . .
H30A H -0.1259 0.8511 0.4344 0.110 Uiso 1 1 calc R U . . .
H30B H -0.1120 0.8627 0.3517 0.110 Uiso 1 1 calc R U . . .
C31 C -0.1682(3) 0.6930(11) 0.3707(6) 0.082(3) Uani 1 1 d . . . . .
H31A H -0.1741 0.6193 0.4098 0.098 Uiso 1 1 calc R U . . .
H31B H -0.1610 0.6343 0.3268 0.098 Uiso 1 1 calc R U . . .
C32 C -0.2206(4) 0.7880(11) 0.3570(6) 0.086(3) Uani 1 1 d . . . . .
H32A H -0.2268 0.8498 0.4003 0.103 Uiso 1 1 calc R U . . .
H32B H -0.2150 0.8591 0.3168 0.103 Uiso 1 1 calc R U . . .
C33 C -0.2718(4) 0.6914(10) 0.3389(5) 0.076(3) Uani 1 1 d . . . . .
H33A H -0.2663 0.6341 0.2941 0.092 Uiso 1 1 calc R U . . .
H33B H -0.2761 0.6163 0.3779 0.092 Uiso 1 1 calc R U . . .
C34 C -0.3247(4) 0.7848(11) 0.3293(6) 0.085(3) Uani 1 1 d . . . . .
H34A H -0.3300 0.8435 0.3738 0.102 Uiso 1 1 calc R U . . .
H34B H -0.3208 0.8585 0.2897 0.102 Uiso 1 1 calc R U . . .
C35 C -0.3752(4) 0.6865(13) 0.3127(7) 0.115(4) Uani 1 1 d . . . . .
H35A H -0.4072 0.7521 0.3073 0.172 Uiso 1 1 calc R U . . .
H35B H -0.3707 0.6299 0.2681 0.172 Uiso 1 1 calc R U . . .
H35C H -0.3799 0.6148 0.3522 0.172 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
Au1 C1 1.965(8) . ?
Au1 Cl1 2.286(2) . ?
O1 C5 1.359(11) . ?
N1 C1 1.347(9) . ?
N1 C2 1.379(10) . ?
N1 C4 1.461(9) . ?
N2 C1 1.351(9) . ?
N2 C3 1.387(10) . ?
N2 C20 1.456(9) . ?
C2 C3 1.339(11) . ?
C4 C5 1.517(12) . ?
C5 C6 1.543(11) . ?
C6 C7 1.504(12) . ?
C7 C8 1.493(11) . ?
C8 C9 1.478(12) . ?
C9 C10 1.461(13) . ?
C10 C11 1.459(13) . ?
C11 C12 1.463(13) . ?
C12 C13 1.449(13) . ?
C13 C14 1.449(13) . ?
C14 C15 1.444(14) . ?
C15 C16 1.426(13) . ?
C16 C17 1.407(13) . ?
C17 C18 1.455(14) . ?
C18 C19 1.412(15) . ?
C20 C21 1.492(10) . ?
C21 C22 1.524(11) . ?
C22 C23 1.533(11) . ?
C23 C24 1.516(11) . ?
C24 C25 1.524(11) . ?
C25 C26 1.523(11) . ?
C26 C27 1.518(11) . ?
C27 C28 1.524(11) . ?
C28 C29 1.494(11) . ?
C29 C30 1.512(11) . ?
C30 C31 1.506(12) . ?
C31 C32 1.519(11) . ?
C32 C33 1.515(12) . ?
C33 C34 1.513(11) . ?
C34 C35 1.504(12) . ?

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 Au1 Cl1 178.0(2) . . ?
C1 N1 C2 111.9(7) . . ?
C1 N1 C4 125.7(7) . . ?
C2 N1 C4 122.1(7) . . ?
C1 N2 C3 110.3(7) . . ?
C1 N2 C20 125.0(7) . . ?
C3 N2 C20 124.7(7) . . ?
N1 C1 N2 104.5(7) . . ?
N1 C1 Au1 128.8(5) . . ?
N2 C1 Au1 126.7(6) . . ?
C3 C2 N1 105.8(8) . . ?
C2 C3 N2 107.5(8) . . ?
N1 C4 C5 111.6(7) . . ?
O1 C5 C4 115.3(8) . . ?
O1 C5 C6 108.0(8) . . ?
C4 C5 C6 110.9(8) . . ?
C7 C6 C5 113.5(8) . . ?
C8 C7 C6 116.0(8) . . ?
C9 C8 C7 117.6(9) . . ?
C10 C9 C8 119.4(9) . . ?
C11 C10 C9 120.9(10) . . ?
C10 C11 C12 121.1(10) . . ?
C13 C12 C11 121.8(10) . . ?
C14 C13 C12 121.8(11) . . ?
C15 C14 C13 123.7(11) . . ?
C16 C15 C14 124.4(11) . . ?
C17 C16 C15 126.6(11) . . ?
C16 C17 C18 126.6(12) . . ?
C19 C18 C17 125.8(12) . . ?
N2 C20 C21 112.4(7) . . ?
C20 C21 C22 113.3(7) . . ?
C21 C22 C23 112.8(7) . . ?
C24 C23 C22 113.4(7) . . ?
C23 C24 C25 113.3(8) . . ?
C26 C25 C24 113.6(8) . . ?
C27 C26 C25 113.9(7) . . ?
C26 C27 C28 113.9(8) . . ?
C29 C28 C27 115.0(8) . . ?
C28 C29 C30 114.7(7) . . ?
C31 C30 C29 114.8(8) . . ?
C30 C31 C32 113.3(8) . . ?
C33 C32 C31 114.0(8) . . ?
C34 C33 C32 114.3(8) . . ?
C35 C34 C33 113.4(8) . . ?

_refine_diff_density_max         1.117
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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 
# 
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# Please retain this information to preserve the provenance of 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1523062'
_audit_update_record             
;
2016-12-16 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H136 Ag2 Cl2 N4 O2'
_chemical_formula_weight         1352.46

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

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

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

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

_cell_length_a                   10.710(6)
_cell_length_b                   12.206(7)
_cell_length_c                   32.320(19)
_cell_angle_alpha                90.210(11)
_cell_angle_beta                 92.509(12)
_cell_angle_gamma                113.758(10)
_cell_volume                     3862(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1457
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.39

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.617
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4004
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44934
_diffrn_reflns_av_unetI/netI     0.4663
_diffrn_reflns_av_R_equivalents  0.3862
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.823
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13579
_reflns_number_gt                2910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1334P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0232(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13579
_refine_ls_number_parameters     722
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.3441
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.3622
_refine_ls_wR_factor_gt          0.2044
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.909
_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 0.75591(14) 0.50192(10) 0.02582(5) 0.1078(8) Uani 1 1 d . U . . .
Ag2 Ag 0.42299(15) 0.35369(11) 0.00625(5) 0.1227(8) Uani 1 1 d . U . . .
Cl2 Cl 0.4638(5) 0.5303(4) 0.05657(16) 0.1080(17) Uani 1 1 d . U . . .
Cl1 Cl 0.3188(4) 0.1413(3) 0.01912(18) 0.128(2) Uani 1 1 d . U . . .
O1 O 0.8914(19) 0.8403(15) -0.0814(6) 0.214(7) Uani 1 1 d . U . . .
H1A H 0.8845 0.8608 -0.0577 0.321 Uiso 1 1 calc R U . . .
O2 O 0.438(3) 0.192(2) 0.1187(7) 0.271(10) Uani 1 1 d . U . . .
H2A H 0.4292 0.1552 0.0966 0.406 Uiso 1 1 calc R U . . .
N2 N 0.6899(12) 0.2347(10) 0.0039(5) 0.093(4) Uani 1 1 d . U . . .
N1 N 0.6644(15) 0.2587(13) 0.0688(6) 0.121(5) Uani 1 1 d . U . . .
N4 N 0.9506(13) 0.7447(11) -0.0081(6) 0.100(4) Uani 1 1 d . U . . .
N3 N 0.8998(13) 0.7717(11) 0.0540(5) 0.105(4) Uani 1 1 d . U . . .
C1 C 0.6937(15) 0.3200(11) 0.0336(6) 0.096(4) Uani 1 1 d D U . . .
C20 C 0.8673(16) 0.6856(13) 0.0221(6) 0.098(4) Uani 1 1 d . U . . .
C4 C 0.663(3) 0.313(2) 0.1103(7) 0.171(7) Uani 1 1 d . U . . .
H4A H 0.6886 0.2698 0.1320 0.206 Uiso 1 1 calc R U . . .
H4B H 0.7282 0.3958 0.1118 0.206 Uiso 1 1 calc R U . . .
C58 C 0.728(2) 0.2643(17) -0.0383(7) 0.138(6) Uani 1 1 d D U . . .
H58A H 0.8163 0.2617 -0.0412 0.166 Uiso 1 1 calc R U . . .
H58B H 0.7394 0.3465 -0.0424 0.166 Uiso 1 1 calc R U . . .
C2 C 0.6556(16) 0.1288(11) 0.0219(7) 0.105(5) Uani 1 1 d D U . . .
H2B H 0.6441 0.0584 0.0079 0.127 Uiso 1 1 calc R U . . .
C21 C 1.0299(16) 0.8636(14) 0.0037(7) 0.106(5) Uani 1 1 d . U . . .
H8 H 1.0936 0.9220 -0.0118 0.128 Uiso 1 1 calc R U . . .
C42 C 0.9602(19) 0.6991(15) -0.0475(7) 0.120(5) Uani 1 1 d . U . . .
H7 H 1.0561 0.7298 -0.0535 0.144 Uiso 1 1 calc R U . . .
H21B H 0.9281 0.6128 -0.0457 0.144 Uiso 1 1 calc R U . . .
C43 C 0.890(3) 0.723(2) -0.0812(9) 0.155(7) Uani 1 1 d . U . . .
H43A H 0.7938 0.6690 -0.0789 0.186 Uiso 1 1 calc R U . . .
C22 C 0.9953(18) 0.8755(15) 0.0416(7) 0.118(6) Uani 1 1 d . U . . .
H22A H 1.0319 0.9459 0.0576 0.141 Uiso 1 1 calc R U . . .
C3 C 0.6399(18) 0.1362(15) 0.0619(7) 0.116(6) Uani 1 1 d . U . . .
H3A H 0.6180 0.0755 0.0811 0.139 Uiso 1 1 calc R U . . .
C48 C 0.946(3) 0.539(2) 0.2264(8) 0.174(9) Uani 1 1 d . U . . .
H48A H 1.0155 0.5381 0.2463 0.208 Uiso 1 1 calc R U . . .
H48B H 0.8633 0.4696 0.2319 0.208 Uiso 1 1 calc R U . . .
C9 C 0.432(3) 0.567(3) 0.2169(8) 0.197(11) Uani 1 1 d . U . . .
H9A H 0.3525 0.5512 0.1985 0.236 Uiso 1 1 calc R U . . .
H9B H 0.5044 0.6391 0.2074 0.236 Uiso 1 1 calc R U . . .
C47 C 0.986(3) 0.516(2) 0.1868(8) 0.210(12) Uani 1 1 d . U . . .
H47A H 0.9139 0.5129 0.1670 0.252 Uiso 1 1 calc R U . . .
H47B H 1.0657 0.5875 0.1806 0.252 Uiso 1 1 calc R U . . .
C49 C 0.918(3) 0.643(2) 0.2380(8) 0.206(12) Uani 1 1 d . U . . .
H49A H 1.0007 0.7133 0.2332 0.247 Uiso 1 1 calc R U . . .
H49B H 0.8489 0.6455 0.2180 0.247 Uiso 1 1 calc R U . . .
C45 C 1.053(3) 0.401(2) 0.1347(8) 0.205(12) Uani 1 1 d . U . . .
H45A H 0.9798 0.4016 0.1160 0.246 Uiso 1 1 calc R U . . .
H45B H 1.1344 0.4697 0.1285 0.246 Uiso 1 1 calc R U . . .
C10 C 0.399(3) 0.594(3) 0.2580(8) 0.198(11) Uani 1 1 d . U . . .
H10A H 0.3181 0.5256 0.2654 0.238 Uiso 1 1 calc R U . . .
H10B H 0.4727 0.5959 0.2769 0.238 Uiso 1 1 calc R U . . .
C52 C 0.809(3) 0.780(3) 0.3289(9) 0.226(13) Uani 1 1 d . U . . .
H52A H 0.8741 0.7715 0.3491 0.272 Uiso 1 1 calc R U . . .
H52B H 0.7236 0.7110 0.3325 0.272 Uiso 1 1 calc R U . . .
C46 C 1.018(3) 0.419(2) 0.1763(8) 0.190(10) Uani 1 1 d . U . . .
H46A H 0.9411 0.3467 0.1832 0.227 Uiso 1 1 calc R U . . .
H46B H 1.0946 0.4238 0.1947 0.227 Uiso 1 1 calc R U . . .
C11 C 0.375(3) 0.696(3) 0.2675(9) 0.205(12) Uani 1 1 d . U . . .
H11A H 0.3037 0.6962 0.2481 0.246 Uiso 1 1 calc R U . . .
H11B H 0.4574 0.7650 0.2614 0.246 Uiso 1 1 calc R U . . .
C26 C 0.739(3) 0.958(3) 0.1612(9) 0.208(12) Uani 1 1 d . U . . .
H26A H 0.8297 1.0217 0.1608 0.250 Uiso 1 1 calc R U . . .
H26B H 0.6817 0.9768 0.1410 0.250 Uiso 1 1 calc R U . . .
C23 C 0.833(2) 0.7506(17) 0.0916(7) 0.140(6) Uani 1 1 d . U . . .
H23A H 0.8940 0.7473 0.1141 0.168 Uiso 1 1 calc R U . . .
H23B H 0.7539 0.6746 0.0898 0.168 Uiso 1 1 calc R U . . .
C25 C 0.749(3) 0.845(2) 0.1463(8) 0.182(9) Uani 1 1 d . U . . .
H25A H 0.6627 0.7774 0.1494 0.218 Uiso 1 1 calc R U . . .
H25B H 0.8184 0.8309 0.1632 0.218 Uiso 1 1 calc R U . . .
C27 C 0.688(3) 0.961(3) 0.2009(9) 0.195(10) Uani 1 1 d . U . . .
H27A H 0.7485 0.9459 0.2213 0.234 Uiso 1 1 calc R U . . .
H27B H 0.5997 0.8948 0.2018 0.234 Uiso 1 1 calc R U . . .
C28 C 0.673(3) 1.070(3) 0.2141(9) 0.204(11) Uani 1 1 d . U . . .
H28A H 0.7619 1.1355 0.2115 0.245 Uiso 1 1 calc R U . . .
H28B H 0.6119 1.0826 0.1936 0.245 Uiso 1 1 calc R U . . .
C29 C 0.627(3) 1.087(3) 0.2546(9) 0.205(11) Uani 1 1 d . U . . .
H29A H 0.5355 1.0252 0.2570 0.247 Uiso 1 1 calc R U . . .
H29B H 0.6851 1.0721 0.2755 0.247 Uiso 1 1 calc R U . . .
C63 C 0.777(4) 0.006(3) -0.1795(11) 0.309(18) Uani 1 1 d D U . . .
H63A H 0.6836 -0.0524 -0.1818 0.371 Uiso 1 1 calc R U . . .
H63B H 0.8208 -0.0164 -0.1560 0.371 Uiso 1 1 calc R U . . .
C30 C 0.621(4) 1.199(3) 0.2655(10) 0.233(14) Uani 1 1 d . U . . .
H30A H 0.5618 1.2150 0.2450 0.280 Uiso 1 1 calc R U . . .
H30B H 0.7117 1.2619 0.2637 0.280 Uiso 1 1 calc R U . . .
C68 C 0.973(4) -0.258(3) -0.3218(13) 0.31(2) Uani 1 1 d D U . . .
H68A H 0.9663 -0.2088 -0.3446 0.373 Uiso 1 1 calc R U . . .
H68B H 1.0671 -0.2238 -0.3112 0.373 Uiso 1 1 calc R U . . .
C65 C 0.812(4) -0.131(2) -0.2391(12) 0.294(17) Uani 1 1 d D U . . .
H65A H 0.7233 -0.1557 -0.2537 0.353 Uiso 1 1 calc R U . . .
H65B H 0.8043 -0.1894 -0.2180 0.353 Uiso 1 1 calc R U . . .
C72 C 1.090(5) -0.491(3) -0.4285(15) 0.38(3) Uani 1 1 d D U . . .
H72A H 1.0736 -0.4441 -0.4504 0.456 Uiso 1 1 calc R U . . .
H72B H 1.1865 -0.4545 -0.4199 0.456 Uiso 1 1 calc R U . . .
C62 C 0.773(3) 0.125(2) -0.1679(9) 0.236(11) Uani 1 1 d D U . . .
H62A H 0.8652 0.1869 -0.1673 0.283 Uiso 1 1 calc R U . . .
H62B H 0.7199 0.1453 -0.1894 0.283 Uiso 1 1 calc R U . . .
C64 C 0.846(3) -0.010(2) -0.2179(9) 0.235(11) Uani 1 1 d D U . . .
H64A H 0.8320 0.0409 -0.2388 0.282 Uiso 1 1 calc R U . . .
H64B H 0.9436 0.0226 -0.2109 0.282 Uiso 1 1 calc R U . . .
C59 C 0.632(3) 0.188(2) -0.0732(7) 0.255(12) Uani 1 1 d D U . . .
H59A H 0.5440 0.1924 -0.0732 0.306 Uiso 1 1 calc R U . . .
H59B H 0.6201 0.1050 -0.0714 0.306 Uiso 1 1 calc R U . . .
C34 C 0.501(4) 1.449(3) 0.3710(11) 0.248(14) Uani 1 1 d . U . . .
H34A H 0.5885 1.5141 0.3672 0.298 Uiso 1 1 calc R U . . .
H34B H 0.4377 1.4577 0.3502 0.298 Uiso 1 1 calc R U . . .
C33 C 0.518(4) 1.339(3) 0.3588(11) 0.254(15) Uani 1 1 d . U . . .
H33A H 0.5831 1.3306 0.3789 0.305 Uiso 1 1 calc R U . . .
H33B H 0.4309 1.2727 0.3630 0.305 Uiso 1 1 calc R U . . .
C38 C 0.392(5) 1.692(3) 0.4725(11) 0.36(3) Uani 1 1 d D U . . .
H38A H 0.3550 1.6945 0.4989 0.534 Uiso 1 1 calc R U . . .
H38B H 0.4844 1.7498 0.4725 0.534 Uiso 1 1 calc R U . . .
H38C H 0.3382 1.7101 0.4511 0.534 Uiso 1 1 calc R U . . .
C36 C 0.448(5) 1.577(4) 0.4219(11) 0.31(2) Uani 1 1 d D U . . .
H6 H 0.3908 1.5960 0.4014 0.369 Uiso 1 1 calc R U . . .
H4 H 0.5381 1.6421 0.4227 0.369 Uiso 1 1 calc R U . . .
C37 C 0.387(4) 1.567(3) 0.4644(11) 0.32(2) Uani 1 1 d D U . . .
H5 H 0.2940 1.5068 0.4638 0.379 Uiso 1 1 calc R U . . .
H3 H 0.4414 1.5468 0.4854 0.379 Uiso 1 1 calc R U . . .
C61 C 0.713(4) 0.128(3) -0.1266(10) 0.285(17) Uani 1 1 d D U . . .
H61A H 0.7632 0.1040 -0.1056 0.342 Uiso 1 1 calc R U . . .
H61B H 0.6194 0.0684 -0.1278 0.342 Uiso 1 1 calc R U . . .
C66 C 0.915(3) -0.133(3) -0.2698(12) 0.291(17) Uani 1 1 d D U . . .
H66A H 0.9201 -0.0766 -0.2915 0.349 Uiso 1 1 calc R U . . .
H66B H 1.0046 -0.1047 -0.2555 0.349 Uiso 1 1 calc R U . . .
C73 C 1.053(4) -0.620(3) -0.4443(12) 0.34(2) Uani 1 1 d D U . . .
H73A H 1.1067 -0.6186 -0.4674 0.512 Uiso 1 1 calc R U . . .
H73B H 1.0702 -0.6656 -0.4226 0.512 Uiso 1 1 calc R U . . .
H73C H 0.9576 -0.6552 -0.4530 0.512 Uiso 1 1 calc R U . . .
C69 C 0.949(4) -0.369(3) -0.3389(12) 0.277(16) Uani 1 1 d . U . . .
H69A H 0.8530 -0.4075 -0.3469 0.333 Uiso 1 1 calc R U . . .
H69B H 0.9659 -0.4162 -0.3168 0.333 Uiso 1 1 calc R U . . .
C71 C 1.003(4) -0.494(3) -0.3917(12) 0.290(16) Uani 1 1 d D U . . .
H71A H 0.9078 -0.5349 -0.4006 0.348 Uiso 1 1 calc R U . . .
H71B H 1.0221 -0.5413 -0.3701 0.348 Uiso 1 1 calc R U . . .
C16 C 0.208(4) 0.959(3) 0.4132(10) 0.266(17) Uani 1 1 d . U . . .
H16A H 0.2768 0.9559 0.4331 0.319 Uiso 1 1 calc R U . . .
H16B H 0.1227 0.8919 0.4180 0.319 Uiso 1 1 calc R U . . .
C53 C 0.785(3) 0.882(2) 0.3434(9) 0.210(12) Uani 1 1 d . U . . .
H53A H 0.8691 0.9506 0.3386 0.252 Uiso 1 1 calc R U . . .
H53B H 0.7171 0.8876 0.3238 0.252 Uiso 1 1 calc R U . . .
C51 C 0.853(3) 0.759(2) 0.2902(9) 0.213(13) Uani 1 1 d . U . . .
H51A H 0.7865 0.7651 0.2699 0.256 Uiso 1 1 calc R U . . .
H51B H 0.9372 0.8279 0.2863 0.256 Uiso 1 1 calc R U . . .
C31 C 0.573(4) 1.208(3) 0.3062(10) 0.242(14) Uani 1 1 d . U . . .
H31A H 0.6351 1.1955 0.3265 0.291 Uiso 1 1 calc R U . . .
H31B H 0.4847 1.1423 0.3083 0.291 Uiso 1 1 calc R U . . .
C50 C 0.876(3) 0.662(2) 0.2778(8) 0.196(11) Uani 1 1 d . U . . .
H50A H 0.7920 0.5927 0.2820 0.235 Uiso 1 1 calc R U . . .
H50B H 0.9436 0.6566 0.2976 0.235 Uiso 1 1 calc R U . . .
C35 C 0.456(4) 1.473(3) 0.4110(12) 0.30(2) Uani 1 1 d . U . . .
H35A H 0.3664 1.4103 0.4142 0.357 Uiso 1 1 calc R U . . .
H35B H 0.5164 1.4601 0.4320 0.357 Uiso 1 1 calc R U . . .
C32 C 0.559(3) 1.320(3) 0.3185(10) 0.231(13) Uani 1 1 d . U . . .
H32A H 0.6464 1.3850 0.3146 0.277 Uiso 1 1 calc R U . . .
H32B H 0.4944 1.3296 0.2985 0.277 Uiso 1 1 calc R U . . .
C5 C 0.531(4) 0.305(3) 0.1153(8) 0.227(10) Uani 1 1 d D U . . .
H5A H 0.5022 0.3538 0.0962 0.273 Uiso 1 1 calc R U . . .
C44 C 0.925(3) 0.704(2) -0.1243(8) 0.177(9) Uani 1 1 d . U . . .
H44A H 0.8515 0.7044 -0.1429 0.212 Uiso 1 1 calc R U . . .
H44B H 1.0062 0.7728 -0.1307 0.212 Uiso 1 1 calc R U . . .
C54 C 0.746(4) 0.905(3) 0.3822(10) 0.244(15) Uani 1 1 d . U . . .
H54A H 0.6623 0.8372 0.3873 0.293 Uiso 1 1 calc R U . . .
H54B H 0.8147 0.9012 0.4021 0.293 Uiso 1 1 calc R U . . .
C13 C 0.313(3) 0.822(3) 0.3189(8) 0.211(12) Uani 1 1 d D U . . .
H13A H 0.2400 0.8212 0.3000 0.253 Uiso 1 1 calc R U . . .
H13B H 0.3943 0.8910 0.3124 0.253 Uiso 1 1 calc R U . . .
C14 C 0.277(3) 0.845(3) 0.3621(8) 0.218(13) Uani 1 1 d D U . . .
H14A H 0.1972 0.7747 0.3692 0.262 Uiso 1 1 calc R U . . .
H14B H 0.3513 0.8482 0.3811 0.262 Uiso 1 1 calc R U . . .
C8 C 0.473(4) 0.472(3) 0.2117(8) 0.231(15) Uani 1 1 d . U . . .
H8A H 0.4094 0.4034 0.2256 0.277 Uiso 1 1 calc R U . . .
H8B H 0.5618 0.4947 0.2258 0.277 Uiso 1 1 calc R U . . .
C7 C 0.482(3) 0.435(2) 0.1701(7) 0.192(11) Uani 1 1 d D U . . .
H7A H 0.5443 0.5053 0.1564 0.230 Uiso 1 1 calc R U . . .
H7B H 0.3929 0.4135 0.1563 0.230 Uiso 1 1 calc R U . . .
C56 C 0.690(4) 1.026(3) 0.4324(11) 0.272(16) Uani 1 1 d . U . . .
H56A H 0.7581 1.0181 0.4514 0.326 Uiso 1 1 calc R U . . .
H56B H 0.6053 0.9577 0.4373 0.326 Uiso 1 1 calc R U . . .
C55 C 0.725(4) 1.003(3) 0.3936(10) 0.252(15) Uani 1 1 d . U . . .
H55A H 0.6548 1.0059 0.3742 0.303 Uiso 1 1 calc R U . . .
H55B H 0.8082 1.0714 0.3878 0.303 Uiso 1 1 calc R U . . .
C6 C 0.527(4) 0.334(3) 0.1613(8) 0.259(12) Uani 1 1 d D U . . .
H2 H 0.4647 0.2623 0.1743 0.310 Uiso 1 1 calc R U . . .
H1 H 0.6169 0.3546 0.1743 0.310 Uiso 1 1 calc R U . . .
C12 C 0.338(3) 0.718(2) 0.3085(8) 0.193(11) Uani 1 1 d . U . . .
H12A H 0.2559 0.6485 0.3145 0.232 Uiso 1 1 calc R U . . .
H12B H 0.4095 0.7172 0.3278 0.232 Uiso 1 1 calc R U . . .
C57 C 0.669(4) 1.125(3) 0.4483(11) 0.35(2) Uani 1 1 d . U . . .
H57A H 0.6452 1.1121 0.4766 0.524 Uiso 1 1 calc R U . . .
H57B H 0.7517 1.1963 0.4466 0.524 Uiso 1 1 calc R U . . .
H57C H 0.5967 1.1350 0.4323 0.524 Uiso 1 1 calc R U . . .
C17 C 0.190(4) 1.073(3) 0.4201(10) 0.246(14) Uani 1 1 d D U . . .
H17A H 0.1159 1.0725 0.4017 0.295 Uiso 1 1 calc R U . . .
H17B H 0.2726 1.1395 0.4125 0.295 Uiso 1 1 calc R U . . .
C15 C 0.249(4) 0.948(3) 0.3708(10) 0.236(14) Uani 1 1 d . U . . .
H15A H 0.1774 0.9469 0.3514 0.283 Uiso 1 1 calc R U . . .
H15B H 0.3305 1.0185 0.3657 0.283 Uiso 1 1 calc R U . . .
C18 C 0.160(5) 1.095(3) 0.4642(10) 0.31(2) Uani 1 1 d D U . . .
H18A H 0.0762 1.0294 0.4711 0.374 Uiso 1 1 calc R U . . .
H18B H 0.2326 1.0903 0.4824 0.374 Uiso 1 1 calc R U . . .
C19 C 0.148(4) 1.201(3) 0.4738(11) 0.32(2) Uani 1 1 d . U . . .
H19A H 0.1296 1.2028 0.5026 0.476 Uiso 1 1 calc R U . . .
H19B H 0.2319 1.2680 0.4685 0.476 Uiso 1 1 calc R U . . .
H19C H 0.0747 1.2068 0.4571 0.476 Uiso 1 1 calc R U . . .
C60 C 0.710(4) 0.247(2) -0.1121(9) 0.279(14) Uani 1 1 d D U . . .
H60A H 0.6587 0.2764 -0.1309 0.335 Uiso 1 1 calc R U . . .
H60B H 0.8006 0.3086 -0.1055 0.335 Uiso 1 1 calc R U . . .
C70 C 1.025(5) -0.382(4) -0.3748(15) 0.34(2) Uani 1 1 d . U . . .
H70A H 1.0072 -0.3359 -0.3970 0.408 Uiso 1 1 calc R U . . .
H70B H 1.1216 -0.3419 -0.3669 0.408 Uiso 1 1 calc R U . . .
C67 C 0.887(4) -0.241(3) -0.2876(12) 0.287(17) Uani 1 1 d D U . . .
H67A H 0.7937 -0.2715 -0.2987 0.344 Uiso 1 1 calc R U . . .
H67B H 0.8896 -0.2941 -0.2655 0.344 Uiso 1 1 calc R U . . .
C24 C 0.787(3) 0.853(2) 0.0999(8) 0.179(9) Uani 1 1 d . U . . .
H24A H 0.7086 0.8442 0.0818 0.214 Uiso 1 1 calc R U . . .
H24B H 0.8604 0.9299 0.0949 0.214 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 2.065(13) . ?
Ag1 C20 2.080(15) . ?
Ag1 Ag2 3.227(2) 2_665 ?
Ag1 Ag2 3.314(3) . ?
Ag2 Cl1 2.420(5) . ?
Ag2 Cl2 2.540(5) 2_665 ?
Ag2 Cl2 2.577(5) . ?
Ag2 Ag1 3.227(2) 2_665 ?
Ag2 Ag2 3.311(3) 2_665 ?
Cl2 Ag2 2.540(5) 2_665 ?
O1 C43 1.42(2) . ?
O2 C5 1.35(4) . ?
N2 C2 1.336(17) . ?
N2 C1 1.400(19) . ?
N2 C58 1.45(2) . ?
N1 C1 1.34(2) . ?
N1 C3 1.43(2) . ?
N1 C4 1.49(2) . ?
N4 C20 1.353(19) . ?
N4 C21 1.396(18) . ?
N4 C42 1.41(2) . ?
N3 C22 1.344(19) . ?
N3 C20 1.40(2) . ?
N3 C23 1.41(2) . ?
C4 C5 1.40(4) . ?
C58 C59 1.519(10) . ?
C2 C3 1.32(2) . ?
C21 C22 1.32(2) . ?
C42 C43 1.40(3) . ?
C43 C44 1.50(3) . ?
C48 C47 1.43(3) . ?
C48 C49 1.47(3) . ?
C9 C8 1.40(3) . ?
C9 C10 1.46(3) . ?
C47 C46 1.41(3) . ?
C49 C50 1.43(3) . ?
C45 C44 1.43(3) 2_765 ?
C45 C46 1.45(3) . ?
C10 C11 1.40(3) . ?
C52 C51 1.41(3) . ?
C52 C53 1.45(3) . ?
C11 C12 1.45(3) . ?
C26 C27 1.42(3) . ?
C26 C25 1.51(3) . ?
C23 C24 1.54(3) . ?
C25 C24 1.56(3) . ?
C27 C28 1.47(3) . ?
C28 C29 1.47(3) . ?
C29 C30 1.44(3) . ?
C63 C62 1.522(10) . ?
C63 C64 1.526(10) . ?
C30 C31 1.45(3) . ?
C68 C69 1.38(4) . ?
C68 C67 1.529(10) . ?
C65 C64 1.518(10) . ?
C65 C66 1.525(10) . ?
C72 C73 1.533(10) . ?
C72 C71 1.534(10) . ?
C62 C61 1.514(10) . ?
C59 C60 1.551(10) . ?
C34 C35 1.47(4) . ?
C34 C33 1.47(4) . ?
C33 C32 1.44(3) . ?
C38 C37 1.527(10) . ?
C36 C35 1.36(4) . ?
C36 C37 1.531(10) . ?
C61 C60 1.530(10) . ?
C66 C67 1.36(4) . ?
C69 C70 1.48(5) . ?
C71 C70 1.40(5) . ?
C16 C15 1.48(3) . ?
C16 C17 1.49(4) . ?
C53 C54 1.40(3) . ?
C51 C50 1.37(3) . ?
C31 C32 1.48(3) . ?
C5 C6 1.535(10) . ?
C44 C45 1.43(3) 2_765 ?
C54 C55 1.35(3) . ?
C13 C12 1.44(3) . ?
C13 C14 1.519(10) . ?
C14 C15 1.43(3) . ?
C8 C7 1.44(3) . ?
C7 C6 1.523(10) . ?
C56 C55 1.39(3) . ?
C56 C57 1.41(4) . ?
C17 C18 1.520(10) . ?
C18 C19 1.39(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 C20 165.3(6) . . ?
C1 Ag1 Ag2 128.6(4) . 2_665 ?
C20 Ag1 Ag2 66.0(4) . 2_665 ?
C1 Ag1 Ag2 67.9(4) . . ?
C20 Ag1 Ag2 126.8(4) . . ?
Ag2 Ag1 Ag2 60.81(6) 2_665 . ?
Cl1 Ag2 Cl2 131.94(18) . 2_665 ?
Cl1 Ag2 Cl2 128.61(19) . . ?
Cl2 Ag2 Cl2 99.35(16) 2_665 . ?
Cl1 Ag2 Ag1 121.66(12) . 2_665 ?
Cl2 Ag2 Ag1 72.90(11) 2_665 2_665 ?
Cl2 Ag2 Ag1 70.42(12) . 2_665 ?
Cl1 Ag2 Ag2 176.59(16) . 2_665 ?
Cl2 Ag2 Ag2 50.16(11) 2_665 2_665 ?
Cl2 Ag2 Ag2 49.19(12) . 2_665 ?
Ag1 Ag2 Ag2 60.90(6) 2_665 2_665 ?
Cl1 Ag2 Ag1 119.09(12) . . ?
Cl2 Ag2 Ag1 69.29(12) 2_665 . ?
Cl2 Ag2 Ag1 70.93(11) . . ?
Ag1 Ag2 Ag1 119.19(6) 2_665 . ?
Ag2 Ag2 Ag1 58.29(5) 2_665 . ?
Ag2 Cl2 Ag2 80.65(16) 2_665 . ?
C2 N2 C1 109.1(15) . . ?
C2 N2 C58 127.8(16) . . ?
C1 N2 C58 123.0(14) . . ?
C1 N1 C3 111.2(18) . . ?
C1 N1 C4 124.4(16) . . ?
C3 N1 C4 124.3(18) . . ?
C20 N4 C21 111.4(17) . . ?
C20 N4 C42 127.3(15) . . ?
C21 N4 C42 121.3(17) . . ?
C22 N3 C20 109.2(18) . . ?
C22 N3 C23 127.3(18) . . ?
C20 N3 C23 123.3(15) . . ?
N1 C1 N2 103.9(13) . . ?
N1 C1 Ag1 128.4(13) . . ?
N2 C1 Ag1 127.2(14) . . ?
N4 C20 N3 103.5(14) . . ?
N4 C20 Ag1 127.4(13) . . ?
N3 C20 Ag1 127.4(14) . . ?
C5 C4 N1 108(2) . . ?
N2 C58 C59 118.4(19) . . ?
C3 C2 N2 111.8(15) . . ?
C22 C21 N4 105.2(18) . . ?
C43 C42 N4 117.9(19) . . ?
C42 C43 O1 116(2) . . ?
C42 C43 C44 119(2) . . ?
O1 C43 C44 105(2) . . ?
C21 C22 N3 110.6(19) . . ?
C2 C3 N1 103.9(17) . . ?
C47 C48 C49 126(3) . . ?
C8 C9 C10 119(3) . . ?
C46 C47 C48 126(3) . . ?
C50 C49 C48 124(3) . . ?
C44 C45 C46 120(3) 2_765 . ?
C11 C10 C9 124(3) . . ?
C51 C52 C53 129(3) . . ?
C47 C46 C45 122(3) . . ?
C10 C11 C12 122(3) . . ?
C27 C26 C25 119(3) . . ?
N3 C23 C24 108.6(18) . . ?
C26 C25 C24 111(2) . . ?
C26 C27 C28 118(3) . . ?
C29 C28 C27 124(3) . . ?
C30 C29 C28 120(3) . . ?
C62 C63 C64 122(3) . . ?
C29 C30 C31 117(3) . . ?
C69 C68 C67 123(3) . . ?
C64 C65 C66 115(3) . . ?
C73 C72 C71 109(4) . . ?
C61 C62 C63 115(2) . . ?
C65 C64 C63 123(3) . . ?
C58 C59 C60 102(2) . . ?
C35 C34 C33 126(4) . . ?
C32 C33 C34 124(4) . . ?
C35 C36 C37 110(4) . . ?
C38 C37 C36 103(3) . . ?
C62 C61 C60 118(2) . . ?
C67 C66 C65 115(3) . . ?
C68 C69 C70 121(4) . . ?
C70 C71 C72 115(4) . . ?
C15 C16 C17 113(3) . . ?
C54 C53 C52 130(3) . . ?
C50 C51 C52 128(3) . . ?
C30 C31 C32 119(3) . . ?
C51 C50 C49 126(3) . . ?
C36 C35 C34 125(4) . . ?
C33 C32 C31 123(3) . . ?
O2 C5 C4 113(3) . . ?
O2 C5 C6 93(2) . . ?
C4 C5 C6 105(3) . . ?
C45 C44 C43 121(2) 2_765 . ?
C55 C54 C53 127(4) . . ?
C12 C13 C14 122(3) . . ?
C15 C14 C13 120(3) . . ?
C9 C8 C7 118(3) . . ?
C8 C7 C6 122(2) . . ?
C55 C56 C57 131(4) . . ?
C54 C55 C56 126(4) . . ?
C7 C6 C5 115(3) . . ?
C13 C12 C11 123(3) . . ?
C16 C17 C18 115(3) . . ?
C14 C15 C16 117(3) . . ?
C19 C18 C17 119(3) . . ?
C61 C60 C59 92(2) . . ?
C71 C70 C69 121(4) . . ?
C66 C67 C68 122(3) . . ?
C23 C24 C25 107(2) . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.088

