# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_meprbeag_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1kx4wh
_database_code_depnum_ccdc_archive 'CCDC 1457027'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6RA09788J 2016
_audit_update_record             
;
2016-03-02 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 Ag F6 N4 P'
_chemical_formula_weight         601.32

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.1752(4)
_cell_length_b                   7.1076(2)
_cell_length_c                   16.9290(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.6190(10)
_cell_angle_gamma                90.00
_cell_volume                     2411.39(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28427
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         32.70
_reflns_number_total             4411
_reflns_number_gt                3672
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0059P)²+8.3432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4411
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.2500 0.7500 0.0000 0.01603(6) Uani 1 2 d S . .
N1 N 0.29242(8) 1.1227(3) 0.08515(10) 0.0139(3) Uani 1 1 d . . .
N2 N 0.18552(9) 1.0830(3) 0.08138(10) 0.0154(3) Uani 1 1 d . . .
C1 C 0.24187(10) 1.0036(3) 0.05975(12) 0.0146(4) Uani 1 1 d . . .
C2 C 0.19963(9) 1.2541(3) 0.11999(11) 0.0144(3) Uani 1 1 d . . .
C3 C 0.15913(11) 1.3858(3) 0.15137(13) 0.0173(4) Uani 1 1 d . . .
H3A H 0.1124 1.3675 0.1498 0.021 Uiso 1 1 calc R . .
C4 C 0.19022(12) 1.5454(3) 0.18514(13) 0.0194(4) Uani 1 1 d . . .
H4A H 0.1641 1.6397 0.2066 0.023 Uiso 1 1 calc R . .
C5 C 0.25964(11) 1.5702(3) 0.18815(13) 0.0183(4) Uani 1 1 d . . .
H5A H 0.2794 1.6810 0.2119 0.022 Uiso 1 1 calc R . .
C6 C 0.30010(11) 1.4377(3) 0.15751(12) 0.0164(4) Uani 1 1 d . . .
H6A H 0.3470 1.4544 0.1601 0.020 Uiso 1 1 calc R . .
C7 C 0.26861(10) 1.2788(3) 0.12267(12) 0.0138(4) Uani 1 1 d . . .
C8 C 0.36242(10) 1.0904(3) 0.07282(13) 0.0163(4) Uani 1 1 d . . .
H8A H 0.3877 1.2088 0.0840 0.020 Uiso 1 1 calc R . .
H8B H 0.3645 1.0582 0.0163 0.020 Uiso 1 1 calc R . .
C9 C 0.39610(11) 0.9353(3) 0.12429(14) 0.0201(4) Uani 1 1 d . . .
H9A H 0.3712 0.8162 0.1139 0.024 Uiso 1 1 calc R . .
H9B H 0.3957 0.9678 0.1811 0.024 Uiso 1 1 calc R . .
C10 C 0.46792(11) 0.9093(4) 0.10638(16) 0.0267(5) Uani 1 1 d . . .
H10A H 0.4891 0.8091 0.1401 0.040 Uiso 1 1 calc R . .
H10B H 0.4926 1.0270 0.1172 0.040 Uiso 1 1 calc R . .
H10C H 0.4682 0.8750 0.0503 0.040 Uiso 1 1 calc R . .
C11 C 0.11886(11) 0.9997(3) 0.06685(14) 0.0215(5) Uani 1 1 d . . .
H11A H 0.1205 0.8882 0.0330 0.032 Uiso 1 1 calc R . .
H11B H 0.0878 1.0918 0.0402 0.032 Uiso 1 1 calc R . .
H11C H 0.1037 0.9632 0.1176 0.032 Uiso 1 1 calc R . .
P1 P 0.0000 0.92374(12) 0.2500 0.01904(16) Uani 1 2 d S . .
F1 F -0.05447(7) 0.7647(2) 0.26094(9) 0.0310(3) Uani 1 1 d . . .
F2 F 0.02217(7) 0.9241(2) 0.34448(8) 0.0270(3) Uani 1 1 d . . .
F3 F 0.05459(7) 1.0834(2) 0.23926(8) 0.0244(3) 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 2.083(2) 7_565 ?
Ag1 C1 2.083(2) . ?
N1 C1 1.357(3) . ?
N1 C7 1.391(3) . ?
N1 C8 1.469(3) . ?
N2 C1 1.357(3) . ?
N2 C2 1.394(3) . ?
N2 C11 1.464(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.398(3) . ?
C3 C4 1.387(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.407(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6A 0.9500 . ?
C8 C9 1.516(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.526(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
P1 F1 1.6021(16) 2 ?
P1 F1 1.6021(16) . ?
P1 F3 1.6063(15) 2 ?
P1 F3 1.6063(15) . ?
P1 F2 1.6104(14) 2 ?
P1 F2 1.6105(14) . ?

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 C1 180.0 7_565 . ?
C1 N1 C7 110.84(17) . . ?
C1 N1 C8 123.87(18) . . ?
C7 N1 C8 125.29(17) . . ?
C1 N2 C2 110.90(17) . . ?
C1 N2 C11 124.67(19) . . ?
C2 N2 C11 124.42(18) . . ?
N1 C1 N2 106.14(18) . . ?
N1 C1 Ag1 126.55(15) . . ?
N2 C1 Ag1 127.31(15) . . ?
C3 C2 N2 132.09(19) . . ?
C3 C2 C7 122.0(2) . . ?
N2 C2 C7 105.86(18) . . ?
C4 C3 C2 116.8(2) . . ?
C4 C3 H3A 121.6 . . ?
C2 C3 H3A 121.6 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 116.7(2) . . ?
C5 C6 H6A 121.6 . . ?
C7 C6 H6A 121.6 . . ?
N1 C7 C6 132.47(19) . . ?
N1 C7 C2 106.26(18) . . ?
C6 C7 C2 121.27(19) . . ?
N1 C8 C9 113.97(17) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 C10 110.30(18) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F1 P1 F1 90.24(12) 2 . ?
F1 P1 F3 179.85(9) 2 2 ?
F1 P1 F3 89.83(7) . 2 ?
F1 P1 F3 89.83(7) 2 . ?
F1 P1 F3 179.85(9) . . ?
F3 P1 F3 90.09(11) 2 . ?
F1 P1 F2 90.12(8) 2 2 ?
F1 P1 F2 90.02(8) . 2 ?
F3 P1 F2 89.75(8) 2 2 ?
F3 P1 F2 90.11(8) . 2 ?
F1 P1 F2 90.02(8) 2 . ?
F1 P1 F2 90.12(8) . . ?
F3 P1 F2 90.11(8) 2 . ?
F3 P1 F2 89.75(8) . . ?
F2 P1 F2 179.80(13) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 N2 -0.3(2) . . . . ?
C8 N1 C1 N2 -179.27(18) . . . . ?
C7 N1 C1 Ag1 179.90(14) . . . . ?
C8 N1 C1 Ag1 0.9(3) . . . . ?
C2 N2 C1 N1 0.6(2) . . . . ?
C11 N2 C1 N1 -178.89(19) . . . . ?
C2 N2 C1 Ag1 -179.60(14) . . . . ?
C11 N2 C1 Ag1 0.9(3) . . . . ?
C1 Ag1 C1 N1 29(9) 7_565 . . . ?
C1 Ag1 C1 N2 -151(9) 7_565 . . . ?
C1 N2 C2 C3 178.9(2) . . . . ?
C11 N2 C2 C3 -1.6(4) . . . . ?
C1 N2 C2 C7 -0.7(2) . . . . ?
C11 N2 C2 C7 178.83(19) . . . . ?
N2 C2 C3 C4 -178.9(2) . . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C1 N1 C7 C6 -179.4(2) . . . . ?
C8 N1 C7 C6 -0.4(4) . . . . ?
C1 N1 C7 C2 -0.1(2) . . . . ?
C8 N1 C7 C2 178.84(18) . . . . ?
C5 C6 C7 N1 178.3(2) . . . . ?
C5 C6 C7 C2 -0.9(3) . . . . ?
C3 C2 C7 N1 -179.14(19) . . . . ?
N2 C2 C7 N1 0.5(2) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
N2 C2 C7 C6 179.83(18) . . . . ?
C1 N1 C8 C9 -72.6(3) . . . . ?
C7 N1 C8 C9 108.6(2) . . . . ?
N1 C8 C9 C10 178.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        32.70
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_albebaga_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1kx4xj
_database_code_depnum_ccdc_archive 'CCDC 1457028'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6RA09788J 2016
_audit_update_record             
;
2016-07-13 deposited with the CCDC.
2016-07-22 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 H39 Ag N4 O4'
_chemical_formula_weight         687.57

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'
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                   10.7966(3)
_cell_length_b                   16.9750(4)
_cell_length_c                   18.3204(4)
_cell_angle_alpha                103.9588(11)
_cell_angle_beta                 98.3079(11)
_cell_angle_gamma                104.1815(11)
_cell_volume                     3084.32(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    0.700
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66322
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.173
_diffrn_reflns_theta_max         30.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17969
_reflns_number_gt                12534
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0699P)²+9.3851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17969
_refine_ls_number_parameters     1001
_refine_ls_number_restraints     1522
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1795
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.040
_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
Ag1A Ag -2.24381(4) 0.38873(3) -0.93133(2) 0.05151(12) Uani 1 1 d . . . . .
N1A N -2.0488(4) 0.2882(3) -0.9802(3) 0.0553(10) Uani 1 1 d . U . . .
N2A N -1.9789(5) 0.3648(3) -0.8612(3) 0.0630(11) Uani 1 1 d . U . . .
N3A N -2.4610(4) 0.4704(3) -0.8846(2) 0.0500(9) Uani 1 1 d . U . . .
N4A N -2.5290(4) 0.3794(3) -0.9977(2) 0.0476(9) Uani 1 1 d . U . . .
C1A C -1.9372(6) 0.2675(5) -0.9513(4) 0.0691(13) Uani 1 1 d . U . . .
C2A C -1.8749(7) 0.2094(6) -0.9861(4) 0.0856(17) Uani 1 1 d . U . . .
H2AA H -1.9048 0.1763 -1.0385 0.103 Uiso 1 1 calc R U . . .
C3A C -1.7676(8) 0.2038(7) -0.9392(5) 0.107(2) Uani 1 1 d . U . . .
H3AA H -1.7241 0.1636 -0.9588 0.128 Uiso 1 1 calc R U . . .
C4A C -1.7213(8) 0.2558(7) -0.8637(5) 0.111(2) Uani 1 1 d . U . . .
H4AA H -1.6441 0.2518 -0.8345 0.133 Uiso 1 1 calc R U . . .
C5A C -1.7802(8) 0.3114(6) -0.8298(5) 0.097(2) Uani 1 1 d . U . . .
H5AA H -1.7475 0.3456 -0.7778 0.116 Uiso 1 1 calc R U . . .
C6A C -1.8953(6) 0.3160(5) -0.8764(4) 0.0731(14) Uani 1 1 d . U . . .
C7A C -2.0745(6) 0.3475(4) -0.9247(3) 0.0555(12) Uani 1 1 d . U . . .
C8A C -2.1230(6) 0.2540(4) -1.0580(3) 0.0580(12) Uani 1 1 d D U . . .
H8AA H -2.0636 0.2609 -1.0939 0.070 Uiso 0.51(3) 1 calc R U P A 1
H8AB H -2.1870 0.2855 -1.0665 0.070 Uiso 0.51(3) 1 calc R U P A 1
H8AC H -2.0615 0.2451 -1.0923 0.070 Uiso 0.49(3) 1 calc R U P A 2
H8AD H -2.1623 0.2971 -1.0709 0.070 Uiso 0.49(3) 1 calc R U P A 2
C9A C -2.1927(17) 0.1632(8) -1.0740(9) 0.050(3) Uani 0.51(3) 1 d D U P A 1
H9AA H -2.2604 0.1492 -1.1215 0.060 Uiso 0.51(3) 1 calc R U P A 1
H9AB H -2.1286 0.1327 -1.0884 0.060 Uiso 0.51(3) 1 calc R U P A 1
C10A C -2.256(2) 0.1230(14) -1.0246(13) 0.076(4) Uani 0.51(3) 1 d D U P A 1
H10A H -2.2703 0.0616 -1.0437 0.114 Uiso 0.51(3) 1 calc R U P A 1
H10B H -2.3397 0.1349 -1.0234 0.114 Uiso 0.51(3) 1 calc R U P A 1
H10C H -2.2003 0.1446 -0.9726 0.114 Uiso 0.51(3) 1 calc R U P A 1
C9X C -2.2325(17) 0.1706(10) -1.0769(10) 0.059(3) Uani 0.49(3) 1 d D U P A 2
H9XA H -2.3172 0.1825 -1.0739 0.071 Uiso 0.49(3) 1 calc R U P A 2
H9XB H -2.2393 0.1355 -1.1298 0.071 Uiso 0.49(3) 1 calc R U P A 2
C10X C -2.2021(18) 0.1245(12) -1.0207(10) 0.060(3) Uani 0.49(3) 1 d D U P A 2
H10G H -2.2740 0.0726 -1.0304 0.090 Uiso 0.49(3) 1 calc R U P A 2
H10H H -2.1911 0.1607 -0.9683 0.090 Uiso 0.49(3) 1 calc R U P A 2
H10I H -2.1211 0.1097 -1.0263 0.090 Uiso 0.49(3) 1 calc R U P A 2
C11A C -1.9608(7) 0.4303(4) -0.7903(3) 0.0735(15) Uani 1 1 d . U . . .
H11A H -2.0067 0.4715 -0.8008 0.088 Uiso 0.705(6) 1 calc R U P B 1
H11B H -1.8664 0.4609 -0.7716 0.088 Uiso 0.705(6) 1 calc R U P B 1
H11E H -2.0001 0.4740 -0.8019 0.088 Uiso 0.295(6) 1 calc R U P B 2
H11F H -1.8659 0.4578 -0.7697 0.088 Uiso 0.295(6) 1 calc R U P B 2
C12A C -2.0101(7) 0.3971(4) -0.7287(3) 0.0572(15) Uani 0.705(6) 1 d G U P B 1
C13A C -2.0164(7) 0.3177(3) -0.7188(3) 0.0660(17) Uani 0.705(6) 1 d G U P B 1
H13A H -1.9893 0.2780 -0.7543 0.079 Uiso 0.705(6) 1 calc R U P B 1
C14A C -2.0625(7) 0.2963(3) -0.6570(3) 0.0670(17) Uani 0.705(6) 1 d G U P B 1
H14A H -2.0668 0.2420 -0.6503 0.080 Uiso 0.705(6) 1 calc R U P B 1
C15A C -2.1021(7) 0.3543(4) -0.6051(3) 0.0726(19) Uani 0.705(6) 1 d G U P B 1
H15A H -2.1336 0.3397 -0.5629 0.087 Uiso 0.705(6) 1 calc R U P B 1
C16A C -2.0958(7) 0.4338(3) -0.6150(3) 0.0754(19) Uani 0.705(6) 1 d G U P B 1
H16A H -2.1229 0.4735 -0.5795 0.091 Uiso 0.705(6) 1 calc R U P B 1
C17A C -2.0498(7) 0.4552(3) -0.6768(3) 0.0693(18) Uani 0.705(6) 1 d G U P B 1
H17A H -2.0455 0.5095 -0.6835 0.083 Uiso 0.705(6) 1 calc R U P B 1
C12X C -2.0239(16) 0.3972(9) -0.7241(7) 0.068(3) Uani 0.295(6) 1 d G U P B 2
C13X C -2.1197(15) 0.3193(9) -0.7455(6) 0.068(3) Uani 0.295(6) 1 d G U P B 2
H13D H -2.1587 0.2915 -0.7983 0.082 Uiso 0.295(6) 1 calc R U P B 2
C14X C -2.1584(14) 0.2822(8) -0.6894(8) 0.071(3) Uani 0.295(6) 1 d G U P B 2
H14D H -2.2239 0.2290 -0.7040 0.086 Uiso 0.295(6) 1 calc R U P B 2
C15X C -2.1013(17) 0.3229(9) -0.6121(7) 0.074(3) Uani 0.295(6) 1 d G U P B 2
H15D H -2.1278 0.2975 -0.5738 0.089 Uiso 0.295(6) 1 calc R U P B 2
C16X C -2.0056(16) 0.4007(10) -0.5907(6) 0.079(3) Uani 0.295(6) 1 d G U P B 2
H16D H -1.9665 0.4285 -0.5379 0.095 Uiso 0.295(6) 1 calc R U P B 2
C17X C -1.9668(15) 0.4379(8) -0.6468(8) 0.074(3) Uani 0.295(6) 1 d G U P B 2
H17D H -1.9014 0.4911 -0.6322 0.089 Uiso 0.295(6) 1 calc R U P B 2
C18A C -2.4240(5) 0.4139(3) -0.9372(3) 0.0493(11) Uani 1 1 d . U . . .
C19A C -2.5862(5) 0.4725(3) -0.9111(3) 0.0507(11) Uani 1 1 d . U . . .
C20A C -2.6654(6) 0.5210(3) -0.8807(3) 0.0581(13) Uani 1 1 d . U . . .
H20A H -2.6363 0.5608 -0.8308 0.070 Uiso 1 1 calc R U . . .
C21A C -2.7848(6) 0.5092(4) -0.9249(4) 0.0627(13) Uani 1 1 d . U . . .
H21A H -2.8404 0.5407 -0.9053 0.075 Uiso 1 1 calc R U . . .
C22A C -2.8275(6) 0.4510(3) -0.9991(4) 0.0593(13) Uani 1 1 d . U . . .
H22A H -2.9105 0.4452 -1.0290 0.071 Uiso 1 1 calc R U . . .
C23A C -2.7519(5) 0.4024(3) -1.0293(3) 0.0551(12) Uani 1 1 d . U . . .
H23A H -2.7821 0.3624 -1.0790 0.066 Uiso 1 1 calc R U . . .
C24A C -2.6298(5) 0.4139(3) -0.9846(3) 0.0477(10) Uani 1 1 d . U . . .
C25A C -2.5311(6) 0.3172(3) -1.0693(3) 0.0545(12) Uani 1 1 d D U . . .
H25A H -2.4406 0.3146 -1.0694 0.065 Uiso 0.308(13) 1 calc R U P C 1
H25B H -2.5587 0.3385 -1.1129 0.065 Uiso 0.308(13) 1 calc R U P C 1
H25E H -2.5991 0.3185 -1.1111 0.065 Uiso 0.692(13) 1 calc R U P C 2
H25F H -2.4455 0.3328 -1.0838 0.065 Uiso 0.692(13) 1 calc R U P C 2
C26A C -2.617(2) 0.2291(9) -1.0839(12) 0.057(3) Uani 0.308(13) 1 d D U P C 1
H26A H -2.6487 0.2256 -1.0363 0.068 Uiso 0.308(13) 1 calc R U P C 1
H26B H -2.6950 0.2205 -1.1242 0.068 Uiso 0.308(13) 1 calc R U P C 1
C27A C -2.564(3) 0.1586(13) -1.1072(12) 0.070(5) Uani 0.308(13) 1 d D U P C 1
H27A H -2.6124 0.1231 -1.1590 0.105 Uiso 0.308(13) 1 calc R U P C 1
H27B H -2.5735 0.1247 -1.0709 0.105 Uiso 0.308(13) 1 calc R U P C 1
H27C H -2.4717 0.1804 -1.1075 0.105 Uiso 0.308(13) 1 calc R U P C 1
C26X C -2.5580(11) 0.2322(5) -1.0612(5) 0.0556(19) Uani 0.692(13) 1 d D U P C 2
H26E H -2.4738 0.2183 -1.0573 0.067 Uiso 0.692(13) 1 calc R U P C 2
H26F H -2.5823 0.2354 -1.0107 0.067 Uiso 0.692(13) 1 calc R U P C 2
C27X C -2.6503(12) 0.1629(6) -1.1142(6) 0.073(3) Uani 0.692(13) 1 d D U P C 2
H27G H -2.6374 0.1105 -1.1054 0.109 Uiso 0.692(13) 1 calc R U P C 2
H27H H -2.6409 0.1638 -1.1665 0.109 Uiso 0.692(13) 1 calc R U P C 2
H27I H -2.7382 0.1654 -1.1084 0.109 Uiso 0.692(13) 1 calc R U P C 2
C28A C -2.3779(5) 0.5236(3) -0.8091(3) 0.0543(12) Uani 1 1 d . U . . .
H28A H -2.3801 0.5829 -0.8013 0.065 Uiso 0.641(5) 1 calc R U P D 1
H28B H -2.2863 0.5227 -0.8079 0.065 Uiso 0.641(5) 1 calc R U P D 1
H28E H -2.3937 0.5799 -0.7986 0.065 Uiso 0.359(5) 1 calc R U P D 2
H28F H -2.2853 0.5323 -0.8131 0.065 Uiso 0.359(5) 1 calc R U P D 2
C29A C -2.4246(6) 0.4918(4) -0.7464(3) 0.0432(15) Uani 0.641(5) 1 d G U P D 1
C30A C -2.3982(6) 0.4179(4) -0.7381(3) 0.0596(17) Uani 0.641(5) 1 d G U P D 1
H30A H -2.3534 0.3901 -0.7722 0.071 Uiso 0.641(5) 1 calc R U P D 1
C31A C -2.4374(7) 0.3846(3) -0.6801(4) 0.070(2) Uani 0.641(5) 1 d G U P D 1
H31A H -2.4194 0.3341 -0.6745 0.084 Uiso 0.641(5) 1 calc R U P D 1
C32A C -2.5030(7) 0.4252(4) -0.6303(3) 0.0659(19) Uani 0.641(5) 1 d G U P D 1
H32A H -2.5298 0.4025 -0.5906 0.079 Uiso 0.641(5) 1 calc R U P D 1
C33A C -2.5294(6) 0.4991(4) -0.6385(3) 0.0581(17) Uani 0.641(5) 1 d G U P D 1
H33A H -2.5742 0.5269 -0.6045 0.070 Uiso 0.641(5) 1 calc R U P D 1
C34A C -2.4902(6) 0.5324(3) -0.6965(3) 0.0483(15) Uani 0.641(5) 1 d G U P D 1
H34A H -2.5082 0.5830 -0.7022 0.058 Uiso 0.641(5) 1 calc R U P D 1
C29X C -2.3969(11) 0.4891(6) -0.7377(4) 0.047(2) Uani 0.359(5) 1 d G U P D 2
C30X C -2.4718(10) 0.4077(6) -0.7434(4) 0.048(2) Uani 0.359(5) 1 d G U P D 2
H30D H -2.5085 0.3675 -0.7926 0.057 Uiso 0.359(5) 1 calc R U P D 2
C31X C -2.4931(10) 0.3853(5) -0.6772(6) 0.049(2) Uani 0.359(5) 1 d G U P D 2
H31D H -2.5443 0.3296 -0.6811 0.058 Uiso 0.359(5) 1 calc R U P D 2
C32X C -2.4395(11) 0.4442(6) -0.6052(5) 0.057(2) Uani 0.359(5) 1 d G U P D 2
H32D H -2.4541 0.4288 -0.5600 0.069 Uiso 0.359(5) 1 calc R U P D 2
C33X C -2.3646(11) 0.5256(5) -0.5995(4) 0.062(3) Uani 0.359(5) 1 d G U P D 2
H33D H -2.3279 0.5658 -0.5504 0.074 Uiso 0.359(5) 1 calc R U P D 2
C34X C -2.3433(11) 0.5480(5) -0.6658(5) 0.057(2) Uani 0.359(5) 1 d G U P D 2
H34D H -2.2921 0.6037 -0.6619 0.069 Uiso 0.359(5) 1 calc R U P D 2
Ag1B Ag -1.23714(3) 0.11362(2) -0.56148(2) 0.03801(10) Uani 1 1 d . . . . .
N1B N -0.9535(4) 0.1237(2) -0.4937(2) 0.0385(7) Uani 1 1 d . U . . .
N2B N -1.0196(3) 0.0312(2) -0.6060(2) 0.0346(7) Uani 1 1 d . U . . .
N3B N -1.5036(4) 0.1235(3) -0.6374(2) 0.0493(9) Uani 1 1 d . U . . .
N4B N -1.4440(4) 0.2073(3) -0.5208(2) 0.0445(8) Uani 1 1 d . U . . .
C1B C -0.8526(4) 0.0887(3) -0.5048(3) 0.0403(9) Uani 1 1 d . U . . .
C2B C -0.7318(5) 0.0999(3) -0.4576(3) 0.0518(11) Uani 1 1 d . U . . .
H2BA H -0.7035 0.1396 -0.4078 0.062 Uiso 1 1 calc R U . . .
C3B C -0.6557(5) 0.0510(4) -0.4864(4) 0.0572(13) Uani 1 1 d . U . . .
H3BA H -0.5734 0.0566 -0.4557 0.069 Uiso 1 1 calc R U . . .
C4B C -0.6971(5) -0.0069(4) -0.5602(4) 0.0581(12) Uani 1 1 d . U . . .
H4BA H -0.6415 -0.0389 -0.5788 0.070 Uiso 1 1 calc R U . . .
C5B C -0.8159(5) -0.0185(3) -0.6064(3) 0.0486(10) Uani 1 1 d . U . . .
H5BA H -0.8433 -0.0580 -0.6563 0.058 Uiso 1 1 calc R U . . .
C6B C -0.8946(4) 0.0293(3) -0.5777(3) 0.0402(9) Uani 1 1 d . U . . .
C7B C -1.0567(4) 0.0883(2) -0.5548(2) 0.0342(8) Uani 1 1 d . U . . .
C8B C -0.9502(5) 0.1884(3) -0.4238(3) 0.0474(10) Uani 1 1 d D U . . .
H8BA H -0.8661 0.2013 -0.3871 0.057 Uiso 0.588(11) 1 calc R U P E 1
H8BB H -1.0214 0.1655 -0.3994 0.057 Uiso 0.588(11) 1 calc R U P E 1
H8BC H -0.8798 0.1891 -0.3823 0.057 Uiso 0.412(11) 1 calc R U P E 2
H8BD H -1.0341 0.1719 -0.4077 0.057 Uiso 0.412(11) 1 calc R U P E 2
C9B C -0.9650(12) 0.2681(7) -0.4385(8) 0.047(2) Uani 0.588(11) 1 d D U P E 1
H9BA H -1.0490 0.2766 -0.4280 0.056 Uiso 0.588(11) 1 calc R U P E 1
H9BB H -0.9637 0.2659 -0.4929 0.056 Uiso 0.588(11) 1 calc R U P E 1
C10B C -0.8490(12) 0.3412(6) -0.3840(7) 0.077(3) Uani 0.588(11) 1 d D U P E 1
H10D H -0.8331 0.3896 -0.4053 0.115 Uiso 0.588(11) 1 calc R U P E 1
H10E H -0.7705 0.3220 -0.3789 0.115 Uiso 0.588(11) 1 calc R U P E 1
H10F H -0.8697 0.3585 -0.3333 0.115 Uiso 0.588(11) 1 calc R U P E 1
C9Y C -0.9283(18) 0.2765(10) -0.4314(15) 0.053(3) Uani 0.412(11) 1 d D U P E 2
H9YA H -0.9390 0.2748 -0.4864 0.063 Uiso 0.412(11) 1 calc R U P E 2
H9YB H -0.8384 0.3118 -0.4041 0.063 Uiso 0.412(11) 1 calc R U P E 2
C10Y C -1.0276(14) 0.3138(8) -0.3965(7) 0.057(3) Uani 0.412(11) 1 d D U P E 2
H10J H -1.0542 0.3504 -0.4258 0.085 Uiso 0.412(11) 1 calc R U P E 2
H10K H -0.9884 0.3474 -0.3428 0.085 Uiso 0.412(11) 1 calc R U P E 2
H10L H -1.1043 0.2679 -0.3982 0.085 Uiso 0.412(11) 1 calc R U P E 2
C11B C -1.1029(5) -0.0248(3) -0.6806(2) 0.0413(9) Uani 1 1 d . U . . .
H11C H -1.0878 -0.0812 -0.6887 0.050 Uiso 0.613(10) 1 calc R U P F 1
H11D H -1.1956 -0.0324 -0.6772 0.050 Uiso 0.613(10) 1 calc R U P F 1
H11G H -1.1958 -0.0273 -0.6818 0.050 Uiso 0.387(10) 1 calc R U P F 2
H11H H -1.0949 -0.0830 -0.6889 0.050 Uiso 0.387(10) 1 calc R U P F 2
C12B C -1.0833(9) 0.0037(5) -0.7482(5) 0.0409(16) Uani 0.613(10) 1 d G U P F 1
C13B C -1.0038(10) -0.0258(6) -0.7948(6) 0.0481(17) Uani 0.613(10) 1 d G U P F
1
H13B H -0.9617 -0.0656 -0.7831 0.058 Uiso 0.613(10) 1 calc R U P F 1
C14B C -0.9858(8) 0.0031(5) -0.8585(5) 0.0569(19) Uani 0.613(10) 1 d G U P F 1
H14B H -0.9315 -0.0171 -0.8903 0.068 Uiso 0.613(10) 1 calc R U P F 1
C15B C -1.0474(8) 0.0614(5) -0.8755(3) 0.0543(18) Uani 0.613(10) 1 d G U P F 1
H15B H -1.0351 0.0811 -0.9191 0.065 Uiso 0.613(10) 1 calc R U P F 1
C16B C -1.1269(8) 0.0909(4) -0.8290(3) 0.0526(18) Uani 0.613(10) 1 d G U P F 1
H16B H -1.1690 0.1308 -0.8406 0.063 Uiso 0.613(10) 1 calc R U P F 1
C17B C -1.1448(7) 0.0621(5) -0.7653(3) 0.0458(16) Uani 0.613(10) 1 d G U P F 1
H17B H -1.1992 0.0823 -0.7334 0.055 Uiso 0.613(10) 1 calc R U P F 1
C12Y C -1.0536(15) 0.0142(9) -0.7460(8) 0.044(2) Uani 0.387(10) 1 d G U P F 2
C13Y C -0.9848(17) -0.0259(9) -0.7938(10) 0.054(2) Uani 0.387(10) 1 d G U P F 2
H13C H -0.9663 -0.0760 -0.7871 0.065 Uiso 0.387(10) 1 calc R U P F 2
C14Y C -0.9429(14) 0.0071(9) -0.8514(8) 0.060(2) Uani 0.387(10) 1 d G U P F 2
H14C H -0.8959 -0.0203 -0.8841 0.072 Uiso 0.387(10) 1 calc R U P F 2
C15Y C -0.9699(14) 0.0804(8) -0.8612(6) 0.060(2) Uani 0.387(10) 1 d G U P F 2
H15C H -0.9413 0.1030 -0.9005 0.072 Uiso 0.387(10) 1 calc R U P F 2
C16Y C -1.0387(15) 0.1205(7) -0.8134(6) 0.059(2) Uani 0.387(10) 1 d G U P F 2
H16C H -1.0572 0.1706 -0.8200 0.070 Uiso 0.387(10) 1 calc R U P F 2
C17Y C -1.0806(13) 0.0875(8) -0.7557(6) 0.054(2) Uani 0.387(10) 1 d G U P F 2
H17C H -1.1276 0.1149 -0.7231 0.065 Uiso 0.387(10) 1 calc R U P F 2
C18B C -1.4094(4) 0.1489(3) -0.5724(3) 0.0389(9) Uani 1 1 d . U . . .
C19B C -1.5957(5) 0.1651(4) -0.6293(4) 0.0610(12) Uani 1 1 d . U . . .
C20B C -1.7096(6) 0.1594(5) -0.6808(5) 0.0839(17) Uani 1 1 d . U . . .
H20B H -1.7342 0.1221 -0.7317 0.101 Uiso 1 1 calc R U . . .
C21B C -1.7813(7) 0.2091(6) -0.6547(5) 0.091(2) Uani 1 1 d . U . . .
H21B H -1.8591 0.2063 -0.6882 0.109 Uiso 1 1 calc R U . . .
C22B C -1.7485(6) 0.2645(5) -0.5814(5) 0.0855(18) Uani 1 1 d . U . . .
H22B H -1.8030 0.2991 -0.5667 0.103 Uiso 1 1 calc R U . . .
C23B C -1.6341(6) 0.2712(4) -0.5270(5) 0.0772(16) Uani 1 1 d . U . . .
H23B H -1.6103 0.3082 -0.4760 0.093 Uiso 1 1 calc R U . . .
C24B C -1.5611(5) 0.2187(4) -0.5555(4) 0.0568(11) Uani 1 1 d . U . . .
C25B C -1.3748(6) 0.2474(4) -0.4418(3) 0.0592(13) Uani 1 1 d D U . . .
H25C H -1.3256 0.2094 -0.4271 0.071 Uiso 0.656(10) 1 calc R U P G 1
H25D H -1.4416 0.2485 -0.4101 0.071 Uiso 0.656(10) 1 calc R U P G 1
H25G H -1.2962 0.2286 -0.4301 0.071 Uiso 0.344(10) 1 calc R U P G 2
H25H H -1.4318 0.2355 -0.4056 0.071 Uiso 0.344(10) 1 calc R U P G 2
C26B C -1.2838(12) 0.3322(6) -0.4181(6) 0.067(2) Uani 0.656(10) 1 d D U P G 1
H26C H -1.3059 0.3656 -0.3722 0.081 Uiso 0.656(10) 1 calc R U P G 1
H26D H -1.1951 0.3275 -0.4017 0.081 Uiso 0.656(10) 1 calc R U P G 1
C27B C -1.2773(11) 0.3789(6) -0.4714(6) 0.074(3) Uani 0.656(10) 1 d D U P G 1
H27D H -1.2860 0.4351 -0.4479 0.111 Uiso 0.656(10) 1 calc R U P G 1
H27E H -1.3484 0.3491 -0.5168 0.111 Uiso 0.656(10) 1 calc R U P G 1
H27F H -1.1930 0.3853 -0.4867 0.111 Uiso 0.656(10) 1 calc R U P G 1
C26Y C -1.3364(18) 0.3442(8) -0.4383(9) 0.051(3) Uani 0.344(10) 1 d D U P G 2
H26G H -1.2435 0.3602 -0.4420 0.062 Uiso 0.344(10) 1 calc R U P G 2
H26H H -1.3877 0.3480 -0.4861 0.062 Uiso 0.344(10) 1 calc R U P G 2
C27Y C -1.3496(19) 0.4112(12) -0.3749(9) 0.073(5) Uani 0.344(10) 1 d D U P G 2
H27J H -1.2633 0.4516 -0.3499 0.110 Uiso 0.344(10) 1 calc R U P G 2
H27K H -1.3867 0.3859 -0.3372 0.110 Uiso 0.344(10) 1 calc R U P G 2
H27L H -1.4076 0.4409 -0.3951 0.110 Uiso 0.344(10) 1 calc R U P G 2
C28B C -1.5061(7) 0.0593(4) -0.7076(3) 0.0649(14) Uani 1 1 d . U . . .
H28C H -1.5949 0.0187 -0.7265 0.078 Uiso 0.719(6) 1 calc R U P H 1
H28D H -1.4443 0.0274 -0.6957 0.078 Uiso 0.719(6) 1 calc R U P H 1
H28G H -1.4374 0.0319 -0.6967 0.078 Uiso 0.281(6) 1 calc R U P H 2
H28H H -1.5917 0.0151 -0.7229 0.078 Uiso 0.281(6) 1 calc R U P H 2
C29B C -1.4681(6) 0.1003(3) -0.7728(3) 0.0549(15) Uani 0.719(6) 1 d G U P H 1
C30B C -1.5228(6) 0.0548(3) -0.8495(3) 0.0751(19) Uani 0.719(6) 1 d G U P H 1
H30B H -1.5789 -0.0015 -0.8622 0.090 Uiso 0.719(6) 1 calc R U P H 1
C31B C -1.4954(7) 0.0915(4) -0.9076(2) 0.085(2) Uani 0.719(6) 1 d G U P H 1
H31B H -1.5328 0.0604 -0.9600 0.102 Uiso 0.719(6) 1 calc R U P H 1
C32B C -1.4134(7) 0.1739(4) -0.8891(3) 0.075(2) Uani 0.719(6) 1 d G U P H 1
H32B H -1.3947 0.1990 -0.9288 0.089 Uiso 0.719(6) 1 calc R U P H 1
C33B C -1.3587(6) 0.2195(3) -0.8124(3) 0.0729(19) Uani 0.719(6) 1 d G U P H 1
H33B H -1.3026 0.2758 -0.7998 0.087 Uiso 0.719(6) 1 calc R U P H 1
C34B C -1.3860(6) 0.1827(3) -0.7543(2) 0.0646(17) Uani 0.719(6) 1 d G U P H 1
H34B H -1.3486 0.2139 -0.7019 0.078 Uiso 0.719(6) 1 calc R U P H 1
C29Y C -1.4875(17) 0.0909(10) -0.7651(7) 0.062(2) Uani 0.281(6) 1 d G U P H 2
C30Y C -1.4358(17) 0.0359(8) -0.8121(9) 0.069(3) Uani 0.281(6) 1 d G U P H 2
H30C H -1.4320 -0.0158 -0.8018 0.083 Uiso 0.281(6) 1 calc R U P H 2
C31Y C -1.3895(17) 0.0566(9) -0.8740(8) 0.077(3) Uani 0.281(6) 1 d G U P H 2
H31C H -1.3541 0.0190 -0.9062 0.092 Uiso 0.281(6) 1 calc R U P H 2
C32Y C -1.3950(18) 0.1322(10) -0.8890(8) 0.076(3) Uani 0.281(6) 1 d G U P H 2
H32C H -1.3634 0.1464 -0.9314 0.091 Uiso 0.281(6) 1 calc R U P H 2
C33Y C -1.4467(17) 0.1872(8) -0.8420(9) 0.071(3) Uani 0.281(6) 1 d G U P H 2
H33C H -1.4505 0.2390 -0.8523 0.085 Uiso 0.281(6) 1 calc R U P H 2
C34Y C -1.4930(17) 0.1666(9) -0.7801(8) 0.067(2) Uani 0.281(6) 1 d G U P H 2
H34C H -1.5284 0.2042 -0.7479 0.081 Uiso 0.281(6) 1 calc R U P H 2
O1 O -2.3170(3) 0.1330(2) -0.2754(3) 0.0668(11) Uani 1 1 d . . . . .
H1A H -2.3837 0.1501 -0.2777 0.100 Uiso 1 1 calc R U . . .
O2 O -2.1008(3) 0.1867(2) -0.2498(3) 0.0632(11) Uani 1 1 d . . . . .
O3 O -2.2272(3) 0.2723(2) -0.2410(2) 0.0502(8) Uani 1 1 d . . . . .
O4 O -2.6693(3) 0.2399(3) -0.2835(3) 0.0682(11) Uani 1 1 d . . . . .
O5 O -2.5426(4) 0.1546(2) -0.2912(3) 0.0634(10) Uani 1 1 d . . . . .
O6 O -2.4534(4) 0.2966(2) -0.2490(2) 0.0576(10) Uani 1 1 d . . . . .
H6A H -2.3863 0.2799 -0.2493 0.086 Uiso 1 1 calc R U . . .
C41 C -2.2112(5) 0.1986(3) -0.2554(3) 0.0431(10) Uani 1 1 d . . . . .
C42 C -2.5599(5) 0.2297(3) -0.2743(3) 0.0481(11) Uani 1 1 d . . . . .
O1W O -1.8483(4) 0.2805(3) -0.2052(2) 0.0735(13) Uani 1 1 d . . . . .
H1W1 H -1.9104 0.2364 -0.2100 0.110 Uiso 1 1 d R U . . .
H2W1 H -1.8158 0.2715 -0.2450 0.110 Uiso 1 1 d R U . . .
O2W O -1.9866(4) 0.4000(3) -0.1880(3) 0.0816(14) Uani 1 1 d . . . . .
H1W2 H -2.0571 0.3725 -0.2213 0.122 Uiso 1 1 d R U . . .
H2W2 H -1.9891 0.4506 -0.1709 0.122 Uiso 1 1 d 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
Ag1A C18A 2.085(6) . ?
Ag1A C7A 2.109(6) . ?
N1A C7A 1.361(7) . ?
N1A C1A 1.403(7) . ?
N1A C8A 1.433(7) . ?
N2A C7A 1.358(7) . ?
N2A C6A 1.380(8) . ?
N2A C11A 1.444(8) . ?
N3A C18A 1.364(6) . ?
N3A C19A 1.381(7) . ?
N3A C28A 1.475(6) . ?
N4A C18A 1.363(6) . ?
N4A C24A 1.380(7) . ?
N4A C25A 1.464(6) . ?
C1A C6A 1.364(10) . ?
C1A C2A 1.406(10) . ?
C2A C3A 1.377(10) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.393(13) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.343(12) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.432(9) . ?
C5A H5AA 0.9500 . ?
C8A C9A 1.475(13) . ?
C8A C9X 1.532(14) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A H8AC 0.9900 . ?
C8A H8AD 0.9900 . ?
C9A C10A 1.411(15) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C9X C10X 1.482(16) . ?
C9X H9XA 0.9900 . ?
C9X H9XB 0.9900 . ?
C10X H10G 0.9800 . ?
C10X H10H 0.9800 . ?
C10X H10I 0.9800 . ?
C11A C12A 1.485(7) . ?
C11A C12X 1.621(11) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A H11E 0.9900 . ?
C11A H11F 0.9900 . ?
C12A C13A 1.3900 . ?
C12A C17A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
C12X C13X 1.3900 . ?
C12X C17X 1.3900 . ?
C13X C14X 1.3900 . ?
C13X H13D 0.9500 . ?
C14X C15X 1.3900 . ?
C14X H14D 0.9500 . ?
C15X C16X 1.3900 . ?
C15X H15D 0.9500 . ?
C16X C17X 1.3900 . ?
C16X H16D 0.9500 . ?
C17X H17D 0.9500 . ?
C19A C24A 1.401(6) . ?
C19A C20A 1.408(8) . ?
C20A C21A 1.361(9) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.409(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.376(8) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.391(8) . ?
C23A H23A 0.9500 . ?
C25A C26X 1.450(9) . ?
C25A C26A 1.493(15) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A H25E 0.9900 . ?
C25A H25F 0.9900 . ?
C26A C27A 1.448(18) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C26X C27X 1.384(12) . ?
C26X H26E 0.9900 . ?
C26X H26F 0.9900 . ?
C27X H27G 0.9800 . ?
C27X H27H 0.9800 . ?
C27X H27I 0.9800 . ?
C28A C29A 1.483(6) . ?
C28A C29X 1.576(8) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A H28E 0.9900 . ?
C28A H28F 0.9900 . ?
C29A C30A 1.3900 . ?
C29A C34A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C29X C30X 1.3900 . ?
C29X C34X 1.3900 . ?
C30X C31X 1.3900 . ?
C30X H30D 0.9500 . ?
C31X C32X 1.3900 . ?
C31X H31D 0.9500 . ?
C32X C33X 1.3900 . ?
C32X H32D 0.9500 . ?
C33X C34X 1.3900 . ?
C33X H33D 0.9500 . ?
C34X H34D 0.9500 . ?
Ag1B C18B 2.086(5) . ?
Ag1B C7B 2.088(4) . ?
N1B C7B 1.358(5) . ?
N1B C1B 1.380(6) . ?
N1B C8B 1.462(6) . ?
N2B C7B 1.356(5) . ?
N2B C6B 1.386(6) . ?
N2B C11B 1.477(6) . ?
N3B C18B 1.351(6) . ?
N3B C19B 1.358(7) . ?
N3B C28B 1.463(7) . ?
N4B C18B 1.360(6) . ?
N4B C24B 1.409(7) . ?
N4B C25B 1.442(7) . ?
C1B C6B 1.398(7) . ?
C1B C2B 1.399(6) . ?
C2B C3B 1.375(8) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.401(9) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.371(7) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.384(7) . ?
C5B H5BA 0.9500 . ?
C8B C9B 1.483(12) . ?
C8B C9Y 1.498(16) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B H8BC 0.9900 . ?
C8B H8BD 0.9900 . ?
C9B C10B 1.544(13) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C9Y C10Y 1.515(17) . ?
C9Y H9YA 0.9900 . ?
C9Y H9YB 0.9900 . ?
C10Y H10J 0.9800 . ?
C10Y H10K 0.9800 . ?
C10Y H10L 0.9800 . ?
C11B C12B 1.459(7) . ?
C11B C12Y 1.597(10) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B H11G 0.9900 . ?
C11B H11H 0.9900 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C12Y C13Y 1.3900 . ?
C12Y C17Y 1.3900 . ?
C13Y C14Y 1.3900 . ?
C13Y H13C 0.9500 . ?
C14Y C15Y 1.3900 . ?
C14Y H14C 0.9500 . ?
C15Y C16Y 1.3900 . ?
C15Y H15C 0.9500 . ?
C16Y C17Y 1.3900 . ?
C16Y H16C 0.9500 . ?
C17Y H17C 0.9500 . ?
C19B C24B 1.375(9) . ?
C19B C20B 1.407(8) . ?
C20B C21B 1.331(11) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.378(12) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.433(10) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.388(8) . ?
C23B H23B 0.9500 . ?
C25B C26B 1.452(10) . ?
C25B C26Y 1.577(14) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C25B H25G 0.9900 . ?
C25B H25H 0.9900 . ?
C26B C27B 1.396(12) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C26Y C27Y 1.468(15) . ?
C26Y H26G 0.9900 . ?
C26Y H26H 0.9900 . ?
C27Y H27J 0.9800 . ?
C27Y H27K 0.9800 . ?
C27Y H27L 0.9800 . ?
C28B C29Y 1.309(11) . ?
C28B C29B 1.576(6) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B H28G 0.9900 . ?
C28B H28H 0.9900 . ?
C29B C30B 1.3900 . ?
C29B C34B 1.3900 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C29Y C30Y 1.3900 . ?
C29Y C34Y 1.3900 . ?
C30Y C31Y 1.3900 . ?
C30Y H30C 0.9500 . ?
C31Y C32Y 1.3900 . ?
C31Y H31C 0.9500 . ?
C32Y C33Y 1.3900 . ?
C32Y H32C 0.9500 . ?
C33Y C34Y 1.3900 . ?
C33Y H33C 0.9500 . ?
C34Y H34C 0.9500 . ?
O1 C41 1.318(6) . ?
O1 H1A 0.8400 . ?
O2 C41 1.251(5) . ?
O3 C41 1.275(5) . ?
O4 C42 1.229(6) . ?
O5 C42 1.303(6) . ?
O6 C42 1.333(6) . ?
O6 H6A 0.8400 . ?
O1W H1W1 0.8500 . ?
O1W H2W1 0.8501 . ?
O2W H1W2 0.8500 . ?
O2W H2W2 0.8500 . ?

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
C18A Ag1A C7A 172.5(2) . . ?
C7A N1A C1A 110.5(5) . . ?
C7A N1A C8A 124.5(5) . . ?
C1A N1A C8A 124.9(5) . . ?
C7A N2A C6A 110.4(5) . . ?
C7A N2A C11A 124.6(6) . . ?
C6A N2A C11A 124.8(6) . . ?
C18A N3A C19A 111.6(4) . . ?
C18A N3A C28A 124.6(5) . . ?
C19A N3A C28A 123.8(4) . . ?
C18A N4A C24A 111.4(4) . . ?
C18A N4A C25A 124.0(5) . . ?
C24A N4A C25A 124.5(4) . . ?
C6A C1A N1A 105.7(6) . . ?
C6A C1A C2A 123.2(6) . . ?
N1A C1A C2A 131.1(7) . . ?
C3A C2A C1A 115.4(8) . . ?
C3A C2A H2AA 122.3 . . ?
C1A C2A H2AA 122.3 . . ?
C2A C3A C4A 121.5(8) . . ?
C2A C3A H3AA 119.3 . . ?
C4A C3A H3AA 119.3 . . ?
C5A C4A C3A 123.5(8) . . ?
C5A C4A H4AA 118.3 . . ?
C3A C4A H4AA 118.3 . . ?
C4A C5A C6A 116.2(8) . . ?
C4A C5A H5AA 121.9 . . ?
C6A C5A H5AA 121.9 . . ?
C1A C6A N2A 107.9(5) . . ?
C1A C6A C5A 120.1(7) . . ?
N2A C6A C5A 132.0(7) . . ?
N2A C7A N1A 105.6(5) . . ?
N2A C7A Ag1A 127.2(4) . . ?
N1A C7A Ag1A 126.5(4) . . ?
N1A C8A C9A 110.7(8) . . ?
N1A C8A C9X 117.0(7) . . ?
N1A C8A H8AA 109.5 . . ?
C9A C8A H8AA 109.5 . . ?
N1A C8A H8AB 109.5 . . ?
C9A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 108.1 . . ?
N1A C8A H8AC 108.0 . . ?
C9X C8A H8AC 108.0 . . ?
N1A C8A H8AD 108.0 . . ?
C9X C8A H8AD 108.0 . . ?
H8AC C8A H8AD 107.3 . . ?
C10A C9A C8A 127.7(15) . . ?
C10A C9A H9AA 105.4 . . ?
C8A C9A H9AA 105.4 . . ?
C10A C9A H9AB 105.4 . . ?
C8A C9A H9AB 105.4 . . ?
H9AA C9A H9AB 106.0 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C10X C9X C8A 108.7(15) . . ?
C10X C9X H9XA 109.9 . . ?
C8A C9X H9XA 109.9 . . ?
C10X C9X H9XB 109.9 . . ?
C8A C9X H9XB 109.9 . . ?
H9XA C9X H9XB 108.3 . . ?
C9X C10X H10G 109.5 . . ?
C9X C10X H10H 109.5 . . ?
H10G C10X H10H 109.5 . . ?
C9X C10X H10I 109.5 . . ?
H10G C10X H10I 109.5 . . ?
H10H C10X H10I 109.5 . . ?
N2A C11A C12A 113.3(5) . . ?
N2A C11A C12X 114.5(7) . . ?
N2A C11A H11A 108.9 . . ?
C12A C11A H11A 108.9 . . ?
N2A C11A H11B 108.9 . . ?
C12A C11A H11B 108.9 . . ?
H11A C11A H11B 107.7 . . ?
N2A C11A H11E 108.6 . . ?
C12X C11A H11E 108.6 . . ?
N2A C11A H11F 108.6 . . ?
C12X C11A H11F 108.6 . . ?
H11E C11A H11F 107.6 . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A C11A 126.6(4) . . ?
C17A C12A C11A 113.4(4) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C12A C17A H17A 120.0 . . ?
C13X C12X C17X 120.0 . . ?
C13X C12X C11A 118.8(9) . . ?
C17X C12X C11A 120.1(9) . . ?
C14X C13X C12X 120.0 . . ?
C14X C13X H13D 120.0 . . ?
C12X C13X H13D 120.0 . . ?
C13X C14X C15X 120.0 . . ?
C13X C14X H14D 120.0 . . ?
C15X C14X H14D 120.0 . . ?
C16X C15X C14X 120.0 . . ?
C16X C15X H15D 120.0 . . ?
C14X C15X H15D 120.0 . . ?
C15X C16X C17X 120.0 . . ?
C15X C16X H16D 120.0 . . ?
C17X C16X H16D 120.0 . . ?
C16X C17X C12X 120.0 . . ?
C16X C17X H17D 120.0 . . ?
C12X C17X H17D 120.0 . . ?
N4A C18A N3A 105.0(5) . . ?
N4A C18A Ag1A 126.3(4) . . ?
N3A C18A Ag1A 128.6(4) . . ?
N3A C19A C24A 105.8(5) . . ?
N3A C19A C20A 133.4(5) . . ?
C24A C19A C20A 120.8(5) . . ?
C21A C20A C19A 117.8(5) . . ?
C21A C20A H20A 121.1 . . ?
C19A C20A H20A 121.1 . . ?
C20A C21A C22A 121.2(6) . . ?
C20A C21A H21A 119.4 . . ?
C22A C21A H21A 119.4 . . ?
C23A C22A C21A 121.6(6) . . ?
C23A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C22A C23A C24A 117.6(5) . . ?
C22A C23A H23A 121.2 . . ?
C24A C23A H23A 121.2 . . ?
N4A C24A C23A 132.8(5) . . ?
N4A C24A C19A 106.2(5) . . ?
C23A C24A C19A 120.9(5) . . ?
C26X C25A N4A 111.6(5) . . ?
N4A C25A C26A 116.7(9) . . ?
N4A C25A H25A 108.1 . . ?
C26A C25A H25A 108.1 . . ?
N4A C25A H25B 108.1 . . ?
C26A C25A H25B 108.1 . . ?
H25A C25A H25B 107.3 . . ?
C26X C25A H25E 109.3 . . ?
N4A C25A H25E 109.3 . . ?
C26X C25A H25F 109.3 . . ?
N4A C25A H25F 109.3 . . ?
H25E C25A H25F 108.0 . . ?
C27A C26A C25A 118.8(18) . . ?
C27A C26A H26A 107.6 . . ?
C25A C26A H26A 107.6 . . ?
C27A C26A H26B 107.6 . . ?
C25A C26A H26B 107.6 . . ?
H26A C26A H26B 107.0 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C27X C26X C25A 122.9(9) . . ?
C27X C26X H26E 106.6 . . ?
C25A C26X H26E 106.6 . . ?
C27X C26X H26F 106.6 . . ?
C25A C26X H26F 106.6 . . ?
H26E C26X H26F 106.6 . . ?
C26X C27X H27G 109.5 . . ?
C26X C27X H27H 109.5 . . ?
H27G C27X H27H 109.5 . . ?
C26X C27X H27I 109.5 . . ?
H27G C27X H27I 109.5 . . ?
H27H C27X H27I 109.5 . . ?
N3A C28A C29A 110.4(4) . . ?
N3A C28A C29X 116.9(5) . . ?
N3A C28A H28A 109.6 . . ?
C29A C28A H28A 109.6 . . ?
N3A C28A H28B 109.6 . . ?
C29A C28A H28B 109.6 . . ?
H28A C28A H28B 108.1 . . ?
N3A C28A H28E 108.1 . . ?
C29X C28A H28E 108.1 . . ?
N3A C28A H28F 108.1 . . ?
C29X C28A H28F 108.1 . . ?
H28E C28A H28F 107.3 . . ?
C30A C29A C34A 120.0 . . ?
C30A C29A C28A 116.5(4) . . ?
C34A C29A C28A 123.5(4) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
C30X C29X C34X 120.0 . . ?
C30X C29X C28A 123.9(6) . . ?
C34X C29X C28A 115.8(6) . . ?
C31X C30X C29X 120.0 . . ?
C31X C30X H30D 120.0 . . ?
C29X C30X H30D 120.0 . . ?
C32X C31X C30X 120.0 . . ?
C32X C31X H31D 120.0 . . ?
C30X C31X H31D 120.0 . . ?
C31X C32X C33X 120.0 . . ?
C31X C32X H32D 120.0 . . ?
C33X C32X H32D 120.0 . . ?
C34X C33X C32X 120.0 . . ?
C34X C33X H33D 120.0 . . ?
C32X C33X H33D 120.0 . . ?
C33X C34X C29X 120.0 . . ?
C33X C34X H34D 120.0 . . ?
C29X C34X H34D 120.0 . . ?
C18B Ag1B C7B 174.25(14) . . ?
C7B N1B C1B 111.2(4) . . ?
C7B N1B C8B 124.8(4) . . ?
C1B N1B C8B 123.9(4) . . ?
C7B N2B C6B 111.1(4) . . ?
C7B N2B C11B 124.9(4) . . ?
C6B N2B C11B 123.9(4) . . ?
C18B N3B C19B 111.4(5) . . ?
C18B N3B C28B 124.3(5) . . ?
C19B N3B C28B 124.3(5) . . ?
C18B N4B C24B 109.3(5) . . ?
C18B N4B C25B 124.8(4) . . ?
C24B N4B C25B 125.8(5) . . ?
N1B C1B C6B 106.1(4) . . ?
N1B C1B C2B 132.6(5) . . ?
C6B C1B C2B 121.2(5) . . ?
C3B C2B C1B 117.1(5) . . ?
C3B C2B H2BA 121.4 . . ?
C1B C2B H2BA 121.4 . . ?
C2B C3B C4B 121.2(5) . . ?
C2B C3B H3BA 119.4 . . ?
C4B C3B H3BA 119.4 . . ?
C5B C4B C3B 121.8(5) . . ?
C5B C4B H4BA 119.1 . . ?
C3B C4B H4BA 119.1 . . ?
C4B C5B C6B 117.7(5) . . ?
C4B C5B H5BA 121.2 . . ?
C6B C5B H5BA 121.2 . . ?
C5B C6B N2B 133.1(5) . . ?
C5B C6B C1B 120.9(5) . . ?
N2B C6B C1B 105.9(4) . . ?
N2B C7B N1B 105.6(4) . . ?
N2B C7B Ag1B 128.8(3) . . ?
N1B C7B Ag1B 125.4(3) . . ?
N1B C8B C9B 113.1(7) . . ?
N1B C8B C9Y 115.0(10) . . ?
N1B C8B H8BA 109.0 . . ?
C9B C8B H8BA 109.0 . . ?
N1B C8B H8BB 109.0 . . ?
C9B C8B H8BB 109.0 . . ?
H8BA C8B H8BB 107.8 . . ?
N1B C8B H8BC 108.5 . . ?
C9Y C8B H8BC 108.5 . . ?
N1B C8B H8BD 108.5 . . ?
C9Y C8B H8BD 108.5 . . ?
H8BC C8B H8BD 107.5 . . ?
C8B C9B C10B 107.0(9) . . ?
C8B C9B H9BA 110.3 . . ?
C10B C9B H9BA 110.3 . . ?
C8B C9B H9BB 110.3 . . ?
C10B C9B H9BB 110.3 . . ?
H9BA C9B H9BB 108.6 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C9Y C10Y 108.2(13) . . ?
C8B C9Y H9YA 110.1 . . ?
C10Y C9Y H9YA 110.1 . . ?
C8B C9Y H9YB 110.1 . . ?
C10Y C9Y H9YB 110.1 . . ?
H9YA C9Y H9YB 108.4 . . ?
C9Y C10Y H10J 109.5 . . ?
C9Y C10Y H10K 109.5 . . ?
H10J C10Y H10K 109.5 . . ?
C9Y C10Y H10L 109.5 . . ?
H10J C10Y H10L 109.5 . . ?
H10K C10Y H10L 109.5 . . ?
C12B C11B N2B 116.3(5) . . ?
N2B C11B C12Y 107.0(7) . . ?
C12B C11B H11C 108.2 . . ?
N2B C11B H11C 108.2 . . ?
C12B C11B H11D 108.2 . . ?
N2B C11B H11D 108.2 . . ?
H11C C11B H11D 107.4 . . ?
N2B C11B H11G 110.3 . . ?
C12Y C11B H11G 110.3 . . ?
N2B C11B H11H 110.3 . . ?
C12Y C11B H11H 110.3 . . ?
H11G C11B H11H 108.6 . . ?
C13B C12B C17B 120.0 . . ?
C13B C12B C11B 121.2(5) . . ?
C17B C12B C11B 118.8(5) . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C12B C17B H17B 120.0 . . ?
C13Y C12Y C17Y 120.0 . . ?
C13Y C12Y C11B 119.7(9) . . ?
C17Y C12Y C11B 120.3(8) . . ?
C12Y C13Y C14Y 120.0 . . ?
C12Y C13Y H13C 120.0 . . ?
C14Y C13Y H13C 120.0 . . ?
C15Y C14Y C13Y 120.0 . . ?
C15Y C14Y H14C 120.0 . . ?
C13Y C14Y H14C 120.0 . . ?
C16Y C15Y C14Y 120.0 . . ?
C16Y C15Y H15C 120.0 . . ?
C14Y C15Y H15C 120.0 . . ?
C17Y C16Y C15Y 120.0 . . ?
C17Y C16Y H16C 120.0 . . ?
C15Y C16Y H16C 120.0 . . ?
C16Y C17Y C12Y 120.0 . . ?
C16Y C17Y H17C 120.0 . . ?
C12Y C17Y H17C 120.0 . . ?
N3B C18B N4B 106.1(4) . . ?
N3B C18B Ag1B 125.2(4) . . ?
N4B C18B Ag1B 128.4(3) . . ?
N3B C19B C24B 107.3(5) . . ?
N3B C19B C20B 131.2(7) . . ?
C24B C19B C20B 121.5(7) . . ?
C21B C20B C19B 116.6(8) . . ?
C21B C20B H20B 121.7 . . ?
C19B C20B H20B 121.7 . . ?
C20B C21B C22B 123.5(7) . . ?
C20B C21B H21B 118.3 . . ?
C22B C21B H21B 118.3 . . ?
C21B C22B C23B 121.6(7) . . ?
C21B C22B H22B 119.2 . . ?
C23B C22B H22B 119.2 . . ?
C24B C23B C22B 113.9(8) . . ?
C24B C23B H23B 123.0 . . ?
C22B C23B H23B 123.0 . . ?
C19B C24B C23B 123.0(6) . . ?
C19B C24B N4B 106.0(5) . . ?
C23B C24B N4B 131.1(7) . . ?
N4B C25B C26B 121.3(6) . . ?
N4B C25B C26Y 102.0(7) . . ?
N4B C25B H25C 107.0 . . ?
C26B C25B H25C 107.0 . . ?
N4B C25B H25D 107.0 . . ?
C26B C25B H25D 107.0 . . ?
H25C C25B H25D 106.7 . . ?
N4B C25B H25G 111.4 . . ?
C26Y C25B H25G 111.4 . . ?
N4B C25B H25H 111.4 . . ?
C26Y C25B H25H 111.4 . . ?
H25G C25B H25H 109.2 . . ?
C27B C26B C25B 118.3(9) . . ?
C27B C26B H26C 107.7 . . ?
C25B C26B H26C 107.7 . . ?
C27B C26B H26D 107.7 . . ?
C25B C26B H26D 107.7 . . ?
H26C C26B H26D 107.1 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C27Y C26Y C25B 123.6(13) . . ?
C27Y C26Y H26G 106.4 . . ?
C25B C26Y H26G 106.4 . . ?
C27Y C26Y H26H 106.4 . . ?
C25B C26Y H26H 106.4 . . ?
H26G C26Y H26H 106.5 . . ?
C26Y C27Y H27J 109.5 . . ?
C26Y C27Y H27K 109.5 . . ?
H27J C27Y H27K 109.5 . . ?
C26Y C27Y H27L 109.5 . . ?
H27J C27Y H27L 109.5 . . ?
H27K C27Y H27L 109.5 . . ?
C29Y C28B N3B 112.9(8) . . ?
N3B C28B C29B 111.8(4) . . ?
N3B C28B H28C 109.3 . . ?
C29B C28B H28C 109.3 . . ?
N3B C28B H28D 109.3 . . ?
C29B C28B H28D 109.3 . . ?
H28C C28B H28D 107.9 . . ?
C29Y C28B H28G 109.0 . . ?
N3B C28B H28G 109.0 . . ?
C29Y C28B H28H 109.0 . . ?
N3B C28B H28H 109.0 . . ?
H28G C28B H28H 107.8 . . ?
C30B C29B C34B 120.0 . . ?
C30B C29B C28B 119.2(4) . . ?
C34B C29B C28B 120.7(4) . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C29B C34B H34B 120.0 . . ?
C28B C29Y C30Y 105.1(10) . . ?
C28B C29Y C34Y 134.3(10) . . ?
C30Y C29Y C34Y 120.0 . . ?
C31Y C30Y C29Y 120.0 . . ?
C31Y C30Y H30C 120.0 . . ?
C29Y C30Y H30C 120.0 . . ?
C30Y C31Y C32Y 120.0 . . ?
C30Y C31Y H31C 120.0 . . ?
C32Y C31Y H31C 120.0 . . ?
C33Y C32Y C31Y 120.0 . . ?
C33Y C32Y H32C 120.0 . . ?
C31Y C32Y H32C 120.0 . . ?
C32Y C33Y C34Y 120.0 . . ?
C32Y C33Y H33C 120.0 . . ?
C34Y C33Y H33C 120.0 . . ?
C33Y C34Y C29Y 120.0 . . ?
C33Y C34Y H34C 120.0 . . ?
C29Y C34Y H34C 120.0 . . ?
C41 O1 H1A 109.5 . . ?
C42 O6 H6A 109.5 . . ?
O2 C41 O3 122.9(4) . . ?
O2 C41 O1 119.7(4) . . ?
O3 C41 O1 117.4(4) . . ?
O4 C42 O5 122.2(5) . . ?
O4 C42 O6 120.3(5) . . ?
O5 C42 O6 117.5(4) . . ?
H1W1 O1W H2W1 107.7 . . ?
H1W2 O2W H2W2 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7A N1A C1A C6A -0.1(6) . . . . ?
C8A N1A C1A C6A 177.9(5) . . . . ?
C7A N1A C1A C2A 178.9(6) . . . . ?
C8A N1A C1A C2A -3.1(10) . . . . ?
C6A C1A C2A C3A 0.5(10) . . . . ?
N1A C1A C2A C3A -178.3(7) . . . . ?
C1A C2A C3A C4A -3.2(12) . . . . ?
C2A C3A C4A C5A 3.5(15) . . . . ?
C3A C4A C5A C6A -0.9(14) . . . . ?
N1A C1A C6A N2A -0.4(7) . . . . ?
C2A C1A C6A N2A -179.5(6) . . . . ?
N1A C1A C6A C5A -178.9(6) . . . . ?
C2A C1A C6A C5A 1.9(10) . . . . ?
C7A N2A C6A C1A 0.7(7) . . . . ?
C11A N2A C6A C1A -174.0(5) . . . . ?
C7A N2A C6A C5A 179.1(7) . . . . ?
C11A N2A C6A C5A 4.4(11) . . . . ?
C4A C5A C6A C1A -1.7(11) . . . . ?
C4A C5A C6A N2A -179.9(8) . . . . ?
C6A N2A C7A N1A -0.8(6) . . . . ?
C11A N2A C7A N1A 174.0(5) . . . . ?
C6A N2A C7A Ag1A 170.4(4) . . . . ?
C11A N2A C7A Ag1A -14.9(8) . . . . ?
C1A N1A C7A N2A 0.5(6) . . . . ?
C8A N1A C7A N2A -177.5(4) . . . . ?
C1A N1A C7A Ag1A -170.7(4) . . . . ?
C8A N1A C7A Ag1A 11.3(7) . . . . ?
C7A N1A C8A C9A -113.2(9) . . . . ?
C1A N1A C8A C9A 69.0(9) . . . . ?
C7A N1A C8A C9X -94.7(11) . . . . ?
C1A N1A C8A C9X 87.5(11) . . . . ?
N1A C8A C9A C10A 39(3) . . . . ?
N1A C8A C9X C10X -24(2) . . . . ?
C7A N2A C11A C12A 102.3(7) . . . . ?
C6A N2A C11A C12A -83.7(8) . . . . ?
C7A N2A C11A C12X 97.7(9) . . . . ?
C6A N2A C11A C12X -88.3(10) . . . . ?
N2A C11A C12A C13A 29.6(9) . . . . ?
N2A C11A C12A C17A -151.8(5) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C14A 178.5(7) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C11A C12A C17A C16A -178.7(6) . . . . ?
N2A C11A C12X C13X -19.0(13) . . . . ?
N2A C11A C12X C17X 149.3(8) . . . . ?
C17X C12X C13X C14X 0.0 . . . . ?
C11A C12X C13X C14X 168.3(13) . . . . ?
C12X C13X C14X C15X 0.0 . . . . ?
C13X C14X C15X C16X 0.0 . . . . ?
C14X C15X C16X C17X 0.0 . . . . ?
C15X C16X C17X C12X 0.0 . . . . ?
C13X C12X C17X C16X 0.0 . . . . ?
C11A C12X C17X C16X -168.2(14) . . . . ?
C24A N4A C18A N3A 0.9(5) . . . . ?
C25A N4A C18A N3A 177.6(4) . . . . ?
C24A N4A C18A Ag1A -176.1(3) . . . . ?
C25A N4A C18A Ag1A 0.6(7) . . . . ?
C19A N3A C18A N4A -0.5(5) . . . . ?
C28A N3A C18A N4A -179.8(4) . . . . ?
C19A N3A C18A Ag1A 176.4(3) . . . . ?
C28A N3A C18A Ag1A -3.0(7) . . . . ?
C18A N3A C19A C24A -0.1(5) . . . . ?
C28A N3A C19A C24A 179.3(4) . . . . ?
C18A N3A C19A C20A -177.4(5) . . . . ?
C28A N3A C19A C20A 2.0(8) . . . . ?
N3A C19A C20A C21A 176.9(5) . . . . ?
C24A C19A C20A C21A -0.1(8) . . . . ?
C19A C20A C21A C22A -0.7(8) . . . . ?
C20A C21A C22A C23A 1.5(8) . . . . ?
C21A C22A C23A C24A -1.4(8) . . . . ?
C18A N4A C24A C23A 176.9(5) . . . . ?
C25A N4A C24A C23A 0.2(8) . . . . ?
C18A N4A C24A C19A -0.9(5) . . . . ?
C25A N4A C24A C19A -177.6(4) . . . . ?
C22A C23A C24A N4A -177.0(5) . . . . ?
C22A C23A C24A C19A 0.5(7) . . . . ?
N3A C19A C24A N4A 0.6(5) . . . . ?
C20A C19A C24A N4A 178.3(4) . . . . ?
N3A C19A C24A C23A -177.5(4) . . . . ?
C20A C19A C24A C23A 0.2(7) . . . . ?
C18A N4A C25A C26X 81.4(7) . . . . ?
C24A N4A C25A C26X -102.3(7) . . . . ?
C18A N4A C25A C26A 110.8(11) . . . . ?
C24A N4A C25A C26A -72.9(12) . . . . ?
N4A C25A C26A C27A -131.9(16) . . . . ?
N4A C25A C26X C27X 131.9(9) . . . . ?
C18A N3A C28A C29A -106.9(6) . . . . ?
C19A N3A C28A C29A 73.9(6) . . . . ?
C18A N3A C28A C29X -95.7(7) . . . . ?
C19A N3A C28A C29X 85.0(8) . . . . ?
N3A C28A C29A C30A 74.3(6) . . . . ?
N3A C28A C29A C34A -106.5(5) . . . . ?
C34A C29A C30A C31A 0.0 . . . . ?
C28A C29A C30A C31A 179.3(5) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C29A 0.0 . . . . ?
C30A C29A C34A C33A 0.0 . . . . ?
C28A C29A C34A C33A -179.2(6) . . . . ?
N3A C28A C29X C30X 9.7(10) . . . . ?
N3A C28A C29X C34X -164.5(6) . . . . ?
C34X C29X C30X C31X 0.0 . . . . ?
C28A C29X C30X C31X -174.0(10) . . . . ?
C29X C30X C31X C32X 0.0 . . . . ?
C30X C31X C32X C33X 0.0 . . . . ?
C31X C32X C33X C34X 0.0 . . . . ?
C32X C33X C34X C29X 0.0 . . . . ?
C30X C29X C34X C33X 0.0 . . . . ?
C28A C29X C34X C33X 174.5(9) . . . . ?
C7B N1B C1B C6B 1.2(4) . . . . ?
C8B N1B C1B C6B 179.2(3) . . . . ?
C7B N1B C1B C2B -175.5(4) . . . . ?
C8B N1B C1B C2B 2.5(7) . . . . ?
N1B C1B C2B C3B 177.2(4) . . . . ?
C6B C1B C2B C3B 0.9(6) . . . . ?
C1B C2B C3B C4B 0.6(6) . . . . ?
C2B C3B C4B C5B -1.2(7) . . . . ?
C3B C4B C5B C6B 0.2(6) . . . . ?
C4B C5B C6B N2B -176.5(4) . . . . ?
C4B C5B C6B C1B 1.4(6) . . . . ?
C7B N2B C6B C5B 178.1(4) . . . . ?
C11B N2B C6B C5B 0.9(7) . . . . ?
C7B N2B C6B C1B 0.0(4) . . . . ?
C11B N2B C6B C1B -177.2(3) . . . . ?
N1B C1B C6B C5B -179.1(4) . . . . ?
C2B C1B C6B C5B -2.0(6) . . . . ?
N1B C1B C6B N2B -0.8(4) . . . . ?
C2B C1B C6B N2B 176.4(3) . . . . ?
C6B N2B C7B N1B 0.7(4) . . . . ?
C11B N2B C7B N1B 177.9(3) . . . . ?
C6B N2B C7B Ag1B -175.4(3) . . . . ?
C11B N2B C7B Ag1B 1.9(5) . . . . ?
C1B N1B C7B N2B -1.2(4) . . . . ?
C8B N1B C7B N2B -179.2(3) . . . . ?
C1B N1B C7B Ag1B 175.1(3) . . . . ?
C8B N1B C7B Ag1B -2.9(5) . . . . ?
C7B N1B C8B C9B -61.7(7) . . . . ?
C1B N1B C8B C9B 120.6(6) . . . . ?
C7B N1B C8B C9Y -77.5(10) . . . . ?
C1B N1B C8B C9Y 104.8(9) . . . . ?
N1B C8B C9B C10B -126.9(9) . . . . ?
N1B C8B C9Y C10Y 132.9(12) . . . . ?
C7B N2B C11B C12B 97.8(6) . . . . ?
C6B N2B C11B C12B -85.3(6) . . . . ?
C7B N2B C11B C12Y 103.7(7) . . . . ?
C6B N2B C11B C12Y -79.4(7) . . . . ?
N2B C11B C12B C13B 96.9(5) . . . . ?
N2B C11B C12B C17B -82.6(7) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
C11B C12B C13B C14B -179.4(7) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C12B 0.0 . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
C11B C12B C17B C16B 179.4(7) . . . . ?
N2B C11B C12Y C13Y 107.4(6) . . . . ?
N2B C11B C12Y C17Y -73.4(10) . . . . ?
C17Y C12Y C13Y C14Y 0.0 . . . . ?
C11B C12Y C13Y C14Y 179.2(11) . . . . ?
C12Y C13Y C14Y C15Y 0.0 . . . . ?
C13Y C14Y C15Y C16Y 0.0 . . . . ?
C14Y C15Y C16Y C17Y 0.0 . . . . ?
C15Y C16Y C17Y C12Y 0.0 . . . . ?
C13Y C12Y C17Y C16Y 0.0 . . . . ?
C11B C12Y C17Y C16Y -179.2(11) . . . . ?
C19B N3B C18B N4B 1.2(5) . . . . ?
C28B N3B C18B N4B -178.8(4) . . . . ?
C19B N3B C18B Ag1B -172.5(3) . . . . ?
C28B N3B C18B Ag1B 7.5(6) . . . . ?
C24B N4B C18B N3B -0.9(5) . . . . ?
C25B N4B C18B N3B 176.0(4) . . . . ?
C24B N4B C18B Ag1B 172.6(3) . . . . ?
C25B N4B C18B Ag1B -10.5(6) . . . . ?
C18B N3B C19B C24B -1.1(5) . . . . ?
C28B N3B C19B C24B 178.9(4) . . . . ?
C18B N3B C19B C20B 180.0(5) . . . . ?
C28B N3B C19B C20B 0.0(8) . . . . ?
N3B C19B C20B C21B 179.4(5) . . . . ?
C24B C19B C20B C21B 0.6(8) . . . . ?
C19B C20B C21B C22B 0.4(9) . . . . ?
C20B C21B C22B C23B -1.3(10) . . . . ?
C21B C22B C23B C24B 1.0(8) . . . . ?
N3B C19B C24B C23B -179.8(4) . . . . ?
C20B C19B C24B C23B -0.8(8) . . . . ?
N3B C19B C24B N4B 0.5(5) . . . . ?
C20B C19B C24B N4B 179.6(4) . . . . ?
C22B C23B C24B C19B -0.1(7) . . . . ?
C22B C23B C24B N4B 179.5(5) . . . . ?
C18B N4B C24B C19B 0.2(5) . . . . ?
C25B N4B C24B C19B -176.6(4) . . . . ?
C18B N4B C24B C23B -179.4(5) . . . . ?
C25B N4B C24B C23B 3.8(8) . . . . ?
C18B N4B C25B C26B 99.7(8) . . . . ?
C24B N4B C25B C26B -83.9(8) . . . . ?
C18B N4B C25B C26Y 121.0(8) . . . . ?
C24B N4B C25B C26Y -62.6(8) . . . . ?
N4B C25B C26B C27B 8.4(14) . . . . ?
N4B C25B C26Y C27Y 135.9(15) . . . . ?
C18B N3B C28B C29Y -112.2(10) . . . . ?
C19B N3B C28B C29Y 67.8(11) . . . . ?
C18B N3B C28B C29B -105.8(5) . . . . ?
C19B N3B C28B C29B 74.1(7) . . . . ?
N3B C28B C29B C30B -148.8(4) . . . . ?
N3B C28B C29B C34B 27.9(7) . . . . ?
C34B C29B C30B C31B 0.0 . . . . ?
C28B C29B C30B C31B 176.8(6) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C29B 0.0 . . . . ?
C30B C29B C34B C33B 0.0 . . . . ?
C28B C29B C34B C33B -176.7(6) . . . . ?
N3B C28B C29Y C30Y 154.3(7) . . . . ?
N3B C28B C29Y C34Y -16.2(18) . . . . ?
C28B C29Y C30Y C31Y -172.2(14) . . . . ?
C34Y C29Y C30Y C31Y 0.0 . . . . ?
C29Y C30Y C31Y C32Y 0.0 . . . . ?
C30Y C31Y C32Y C33Y 0.0 . . . . ?
C31Y C32Y C33Y C34Y 0.0 . . . . ?
C32Y C33Y C34Y C29Y 0.0 . . . . ?
C28B C29Y C34Y C33Y 169.4(19) . . . . ?
C30Y C29Y C34Y C33Y 0.0 . . . . ?

_refine_diff_density_max         2.137
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_b
_audit_block_doi                 10.5517/ccdc.csd.cc1kx4yk
_database_code_depnum_ccdc_archive 'CCDC 1457029'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6RA09788J 2016
_audit_update_record             
;
2016-03-02 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H17 Au Cl3 N3'
_chemical_formula_weight         542.63

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'
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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   16.5289(7)
_cell_length_b                   8.5610(3)
_cell_length_c                   14.5774(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.8300(10)
_cell_angle_gamma                90.00
_cell_volume                     1886.90(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    8.220
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.1688
_exptl_absorpt_correction_T_max  0.3967
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25380
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         32.65
_reflns_number_total             6791
_reflns_number_gt                6186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1887P)²+27.9837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6791
_refine_ls_number_parameters     196
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2588
_refine_ls_wR_factor_gt          0.2514
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.22949(2) 0.31619(4) 0.65259(2) 0.02100(15) Uani 1 1 d . . .
Cl1 Cl 0.24665(16) 0.5573(3) 0.73357(17) 0.0252(4) Uani 1 1 d . . .
N1 N 0.1862(7) -0.0231(10) 0.6114(7) 0.0299(17) Uani 1 1 d . . .
N2 N 0.2320(6) 0.0750(10) 0.5053(6) 0.0256(15) Uani 1 1 d . . .
N3 N 0.2922(10) 0.5972(14) 0.4499(12) 0.051(3) Uani 1 1 d . . .
C1 C 0.3968(8) 0.3749(15) 0.5415(9) 0.033(2) Uani 1 1 d . . .
C2 C 0.4853(10) 0.404(2) 0.6045(13) 0.052(4) Uani 1 1 d . . .
H2A H 0.5056 0.5094 0.6161 0.062 Uiso 1 1 calc R . .
C3 C 0.5429(11) 0.287(3) 0.6493(16) 0.062(5) Uani 1 1 d . . .
H3A H 0.6030 0.3095 0.6904 0.075 Uiso 1 1 calc R . .
C4 C 0.5140(10) 0.133(3) 0.6350(14) 0.055(4) Uani 1 1 d . . .
H4A H 0.5535 0.0511 0.6688 0.066 Uiso 1 1 calc R . .
C5 C 0.4278(9) 0.0996(18) 0.5718(11) 0.042(3) Uani 1 1 d . . .
H5A H 0.4088 -0.0060 0.5589 0.050 Uiso 1 1 calc R . .
C6 C 0.3677(7) 0.2227(14) 0.5261(8) 0.0297(18) Uani 1 1 d . . .
C7 C 0.2714(7) 0.1829(11) 0.4571(8) 0.0266(19) Uani 1 1 d . . .
H7A H 0.2361 0.2803 0.4391 0.032 Uiso 1 1 calc R . .
H7B H 0.2697 0.1352 0.3945 0.032 Uiso 1 1 calc R . .
C8 C 0.2163(9) -0.0822(13) 0.4827(8) 0.032(2) Uani 1 1 d . . .
H8A H 0.2251 -0.1368 0.4307 0.039 Uiso 1 1 calc R . .
C9 C 0.1866(10) -0.1425(13) 0.5474(9) 0.035(2) Uani 1 1 d . . .
H9A H 0.1689 -0.2477 0.5494 0.042 Uiso 1 1 calc R . .
C10 C 0.2146(7) 0.1088(11) 0.5855(7) 0.0259(17) Uani 1 1 d . . .
C11 C 0.1626(10) -0.0428(13) 0.6975(9) 0.036(2) Uani 1 1 d . . .
H11A H 0.1853 0.0503 0.7406 0.043 Uiso 1 1 calc R . .
H11B H 0.1969 -0.1332 0.7360 0.043 Uiso 1 1 calc R . .
C12 C 0.0636(7) -0.0675(19) 0.6856(10) 0.105(12) Uani 1 1 d D . .
H12B H 0.0332 0.0349 0.6692 0.126 Uiso 1 1 calc R . .
H12A H 0.0337 -0.1368 0.6273 0.126 Uiso 1 1 calc R . .
C13 C 0.0520(7) -0.1235(19) 0.7589(10) 0.049(3) Uani 1 1 d RD . .
H13A H 0.0688 -0.0444 0.8130 0.058 Uiso 1 1 d R . .
H13B H 0.0913 -0.2149 0.7849 0.058 Uiso 1 1 d R . .
C14 C -0.0488(10) -0.144(4) 0.740(2) 0.080(7) Uani 1 1 d D . .
H14A H -0.0528 -0.1847 0.8008 0.120 Uiso 1 1 calc R . .
H14B H -0.0770 -0.2179 0.6847 0.120 Uiso 1 1 calc R . .
H14C H -0.0788 -0.0430 0.7226 0.120 Uiso 1 1 calc R . .
C15 C 0.3391(10) 0.5007(15) 0.4926(9) 0.038(2) Uani 1 1 d . . .
Cl2 Cl 0.36139(12) 0.2195(2) 0.78001(12) 0.0160(3) Uani 1 1 d . . .
Cl3 Cl 0.09739(9) 0.40147(17) 0.51851(10) 0.0088(3) 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
Au1 C10 1.994(10) . ?
Au1 Cl1 2.338(2) . ?
Au1 Cl2 2.3701(16) . ?
Au1 Cl3 2.3816(14) . ?
N1 C10 1.335(13) . ?
N1 C9 1.386(14) . ?
N1 C11 1.466(15) . ?
N2 C10 1.343(12) . ?
N2 C8 1.385(13) . ?
N2 C7 1.463(14) . ?
N3 C15 1.131(19) . ?
C1 C6 1.376(18) . ?
C1 C2 1.401(18) . ?
C1 C15 1.424(18) . ?
C2 C3 1.36(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.38(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.38(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.417(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.538(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.332(16) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 C12 1.589(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.2537 . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C14 1.585(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
C10 Au1 Cl1 179.0(3) . . ?
C10 Au1 Cl2 88.0(3) . . ?
Cl1 Au1 Cl2 91.56(7) . . ?
C10 Au1 Cl3 88.8(3) . . ?
Cl1 Au1 Cl3 91.59(7) . . ?
Cl2 Au1 Cl3 176.70(6) . . ?
C10 N1 C9 109.6(9) . . ?
C10 N1 C11 125.8(9) . . ?
C9 N1 C11 124.5(9) . . ?
C10 N2 C8 109.3(9) . . ?
C10 N2 C7 125.1(9) . . ?
C8 N2 C7 125.2(9) . . ?
C6 C1 C2 118.8(13) . . ?
C6 C1 C15 121.0(11) . . ?
C2 C1 C15 120.2(13) . . ?
C3 C2 C1 121.6(16) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 120.0(15) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 119.9(15) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 119.9(15) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 119.6(12) . . ?
C1 C6 C7 121.2(10) . . ?
C5 C6 C7 119.1(11) . . ?
N2 C7 C6 111.7(9) . . ?
N2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 N2 107.2(9) . . ?
C9 C8 H8A 126.4 . . ?
N2 C8 H8A 126.4 . . ?
C8 C9 N1 107.1(10) . . ?
C8 C9 H9A 126.4 . . ?
N1 C9 H9A 126.4 . . ?
N1 C10 N2 106.8(8) . . ?
N1 C10 Au1 127.0(7) . . ?
N2 C10 Au1 126.2(7) . . ?
N1 C11 C12 122.7(11) . . ?
N1 C11 H11A 106.6 . . ?
C12 C11 H11A 106.6 . . ?
N1 C11 H11B 106.6 . . ?
C12 C11 H11B 106.6 . . ?
H11A C11 H11B 106.6 . . ?
C13 C12 C11 117.6(6) . . ?
C13 C12 H12B 107.9 . . ?
C11 C12 H12B 107.9 . . ?
C13 C12 H12A 107.9 . . ?
C11 C12 H12A 107.9 . . ?
H12B C12 H12A 107.2 . . ?
C12 C13 C14 113.9(12) . . ?
C12 C13 H13A 109.1 . . ?
C14 C13 H13A 98.7 . . ?
C12 C13 H13B 109.1 . . ?
C14 C13 H13B 117.3 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C1 177.0(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1(2) . . . . ?
C15 C1 C2 C3 -177.5(17) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C2 C1 C6 C5 -1.6(18) . . . . ?
C15 C1 C6 C5 176.8(12) . . . . ?
C2 C1 C6 C7 -179.5(12) . . . . ?
C15 C1 C6 C7 -1.1(17) . . . . ?
C4 C5 C6 C1 3(2) . . . . ?
C4 C5 C6 C7 -179.0(13) . . . . ?
C10 N2 C7 C6 66.7(13) . . . . ?
C8 N2 C7 C6 -105.5(12) . . . . ?
C1 C6 C7 N2 -131.1(11) . . . . ?
C5 C6 C7 N2 51.0(13) . . . . ?
C10 N2 C8 C9 2.0(14) . . . . ?
C7 N2 C8 C9 175.3(11) . . . . ?
N2 C8 C9 N1 -1.5(15) . . . . ?
C10 N1 C9 C8 0.5(15) . . . . ?
C11 N1 C9 C8 -176.4(12) . . . . ?
C9 N1 C10 N2 0.7(13) . . . . ?
C11 N1 C10 N2 177.6(11) . . . . ?
C9 N1 C10 Au1 -178.9(9) . . . . ?
C11 N1 C10 Au1 -2.1(17) . . . . ?
C8 N2 C10 N1 -1.6(13) . . . . ?
C7 N2 C10 N1 -174.9(10) . . . . ?
C8 N2 C10 Au1 178.0(8) . . . . ?
C7 N2 C10 Au1 4.7(15) . . . . ?
Cl1 Au1 C10 N1 13(20) . . . . ?
Cl2 Au1 C10 N1 77.0(10) . . . . ?
Cl3 Au1 C10 N1 -104.0(10) . . . . ?
Cl1 Au1 C10 N2 -167(19) . . . . ?
Cl2 Au1 C10 N2 -102.5(9) . . . . ?
Cl3 Au1 C10 N2 76.5(9) . . . . ?
C10 N1 C11 C12 109.7(14) . . . . ?
C9 N1 C11 C12 -73.8(17) . . . . ?
N1 C11 C12 C13 161.5(7) . . . . ?
C11 C12 C13 C14 -179.8(18) . . . . ?
C6 C1 C15 N3 -50(31) . . . . ?
C2 C1 C15 N3 128(31) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        32.65
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         13.669
_refine_diff_density_min         -3.488
_refine_diff_density_rms         0.581
####################################################################### 
# 
# 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_z
_audit_block_doi                 10.5517/ccdc.csd.cc1kx4zl
_database_code_depnum_ccdc_archive 'CCDC 1457030'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6RA09788J 2016
_audit_update_record             
;
2016-03-02 deposited with the CCDC.
2016-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H28 Au N4, 2(H2 O), Cl'
_chemical_formula_sum            'C22 H32 Au Cl N4 O2'
_chemical_formula_weight         616.93

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   7.5995(8)
_cell_length_b                   19.115(2)
_cell_length_c                   15.8809(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.730(3)
_cell_angle_gamma                90.00
_cell_volume                     2295.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    6636
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      31.34
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    6.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1154
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_special_details           
; 
The crystal was placed in the cold stream of an Oxford Cryosystems 
Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating 
at 100.0 (1) K.
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX Duo CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?

_diffrn_reflns_number            6583
_diffrn_reflns_av_R_equivalents  0.0001
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         29.99
_reflns_number_total             6583
_reflns_number_gt                5215
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  
;
SHELXTL and PLATON (Spek, 2009)
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+63.5360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6583
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.27044(6) 0.223178(19) 0.44487(2) 0.01787(11) Uani 1 1 d . . .
N1 N 0.0784(12) 0.2686(4) 0.2813(5) 0.0155(15) Uani 1 1 d . . .
N2 N 0.1448(11) 0.1593(4) 0.2715(5) 0.0144(15) Uani 1 1 d . . .
N3 N 0.4551(11) 0.2989(4) 0.5961(5) 0.0139(15) Uani 1 1 d . . .
N4 N 0.4074(12) 0.1904(4) 0.6263(5) 0.0164(16) Uani 1 1 d . . .
C1 C 0.1554(14) 0.2132(5) 0.3246(5) 0.0166(18) Uani 1 1 d . . .
C2 C 0.0170(14) 0.2491(5) 0.1987(5) 0.0147(18) Uani 1 1 d . . .
C3 C -0.0677(14) 0.2866(5) 0.1305(6) 0.0178(18) Uani 1 1 d . . .
H3A H -0.0966 0.3347 0.1347 0.021 Uiso 1 1 calc R . .
C4 C -0.1064(14) 0.2488(5) 0.0566(5) 0.019(2) Uani 1 1 d . . .
H4A H -0.1644 0.2719 0.0086 0.023 Uiso 1 1 calc R . .
C5 C -0.0633(14) 0.1779(5) 0.0499(6) 0.0184(19) Uani 1 1 d . . .
H5A H -0.0923 0.1544 -0.0024 0.022 Uiso 1 1 calc R . .
C6 C 0.0214(15) 0.1406(5) 0.1184(6) 0.0178(19) Uani 1 1 d . . .
H6A H 0.0492 0.0924 0.1143 0.021 Uiso 1 1 calc R . .
C7 C 0.0630(14) 0.1787(5) 0.1937(5) 0.0153(18) Uani 1 1 d . . .
C8 C 0.0584(16) 0.3399(5) 0.3137(6) 0.023(2) Uani 1 1 d . . .
H8A H 0.1187 0.3434 0.3711 0.034 Uiso 1 1 calc R . .
H8B H -0.0675 0.3504 0.3150 0.034 Uiso 1 1 calc R . .
H8C H 0.1106 0.3734 0.2767 0.034 Uiso 1 1 calc R . .
C9 C 0.2115(14) 0.0884(5) 0.2915(6) 0.019(2) Uani 1 1 d . . .
H9A H 0.2984 0.0903 0.3422 0.023 Uiso 1 1 calc R . .
H9B H 0.2731 0.0707 0.2437 0.023 Uiso 1 1 calc R . .
C10 C 0.0620(16) 0.0379(5) 0.3079(7) 0.024(2) Uani 1 1 d . . .
H10A H 0.1068 -0.0107 0.3064 0.029 Uiso 1 1 calc R . .
H10B H -0.0350 0.0429 0.2618 0.029 Uiso 1 1 calc R . .
C11 C -0.0122(18) 0.0504(6) 0.3929(8) 0.031(3) Uani 1 1 d . . .
H11A H -0.1207 0.0231 0.3951 0.047 Uiso 1 1 calc R . .
H11B H -0.0387 0.1002 0.3989 0.047 Uiso 1 1 calc R . .
H11C H 0.0754 0.0359 0.4391 0.047 Uiso 1 1 calc R . .
C12 C 0.3871(14) 0.2385(4) 0.5639(5) 0.0163(18) Uani 1 1 d . . .
C13 C 0.5211(14) 0.2893(5) 0.6800(6) 0.0169(18) Uani 1 1 d . . .
C14 C 0.6047(15) 0.3353(5) 0.7399(6) 0.021(2) Uani 1 1 d . . .
H14A H 0.6262 0.3828 0.7268 0.025 Uiso 1 1 calc R . .
C15 C 0.6546(16) 0.3073(5) 0.8198(6) 0.022(2) Uani 1 1 d . . .
H15A H 0.7115 0.3366 0.8626 0.026 Uiso 1 1 calc R . .
C16 C 0.6225(15) 0.2367(6) 0.8385(6) 0.022(2) Uani 1 1 d . . .
H16A H 0.6568 0.2201 0.8941 0.027 Uiso 1 1 calc R . .
C17 C 0.5440(14) 0.1911(5) 0.7800(6) 0.0192(19) Uani 1 1 d . . .
H17A H 0.5256 0.1432 0.7926 0.023 Uiso 1 1 calc R . .
C18 C 0.4921(12) 0.2199(5) 0.6993(6) 0.0159(17) Uani 1 1 d . . .
C19 C 0.4601(15) 0.3648(5) 0.5512(6) 0.020(2) Uani 1 1 d . . .
H19A H 0.3820 0.3621 0.4983 0.030 Uiso 1 1 calc R . .
H19B H 0.5814 0.3742 0.5384 0.030 Uiso 1 1 calc R . .
H19C H 0.4204 0.4025 0.5865 0.030 Uiso 1 1 calc R . .
C20 C 0.3552(14) 0.1163(5) 0.6197(6) 0.0189(19) Uani 1 1 d . . .
H20A H 0.2702 0.1096 0.5690 0.023 Uiso 1 1 calc R . .
H20B H 0.2956 0.1030 0.6700 0.023 Uiso 1 1 calc R . .
C21 C 0.5159(17) 0.0693(5) 0.6137(7) 0.026(2) Uani 1 1 d . . .
H21A H 0.6032 0.0782 0.6631 0.032 Uiso 1 1 calc R . .
H21B H 0.4785 0.0198 0.6160 0.032 Uiso 1 1 calc R . .
C22 C 0.6038(18) 0.0812(6) 0.5330(7) 0.028(2) Uani 1 1 d . . .
H22A H 0.6914 0.0444 0.5271 0.041 Uiso 1 1 calc R . .
H22B H 0.6625 0.1269 0.5357 0.041 Uiso 1 1 calc R . .
H22C H 0.5141 0.0800 0.4842 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.2467(4) 0.53763(13) 0.61245(16) 0.0245(5) Uani 1 1 d . . .
O1W O 0.1666(12) 0.4698(4) 0.4303(5) 0.0273(17) Uani 1 1 d . . .
H2W1 H 0.0580 0.4745 0.4126 0.041 Uiso 1 1 d R . .
H1W1 H 0.1857 0.4892 0.4784 0.041 Uiso 1 1 d R . .
O2W O 0.3696(11) 0.4890(4) 0.2931(4) 0.0230(16) Uani 1 1 d . . .
H2W2 H 0.4683 0.4746 0.3161 0.035 Uiso 1 1 d R . .
H1W2 H 0.2930 0.4875 0.3282 0.035 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C12 2.028(9) . ?
Au1 C1 2.028(9) . ?
N1 C1 1.362(12) . ?
N1 C2 1.397(11) . ?
N1 C8 1.471(12) . ?
N2 C1 1.329(11) . ?
N2 C7 1.378(11) . ?
N2 C9 1.470(11) . ?
N3 C12 1.344(11) . ?
N3 C13 1.389(11) . ?
N3 C19 1.450(11) . ?
N4 C12 1.349(12) . ?
N4 C18 1.388(11) . ?
N4 C20 1.472(12) . ?
C2 C7 1.394(13) . ?
C2 C3 1.401(12) . ?
C3 C4 1.384(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.402(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.401(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.409(12) . ?
C6 H6A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.532(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.533(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C18 1.385(13) . ?
C13 C14 1.399(13) . ?
C14 C15 1.394(14) . ?
C14 H14A 0.9500 . ?
C15 C16 1.409(14) . ?
C15 H15A 0.9500 . ?
C16 C17 1.368(14) . ?
C16 H16A 0.9500 . ?
C17 C18 1.414(13) . ?
C17 H17A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.527(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O1W H2W1 0.8497 . ?
O1W H1W1 0.8496 . ?
O2W H2W2 0.8473 . ?
O2W H1W2 0.8462 . ?

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
C12 Au1 C1 177.0(4) . . ?
C1 N1 C2 110.7(7) . . ?
C1 N1 C8 126.7(8) . . ?
C2 N1 C8 122.6(8) . . ?
C1 N2 C7 110.7(8) . . ?
C1 N2 C9 125.5(8) . . ?
C7 N2 C9 123.8(7) . . ?
C12 N3 C13 109.9(7) . . ?
C12 N3 C19 125.9(8) . . ?
C13 N3 C19 124.2(8) . . ?
C12 N4 C18 110.3(8) . . ?
C12 N4 C20 126.4(8) . . ?
C18 N4 C20 123.3(8) . . ?
N2 C1 N1 106.6(7) . . ?
N2 C1 Au1 131.6(7) . . ?
N1 C1 Au1 121.7(6) . . ?
C7 C2 N1 104.4(8) . . ?
C7 C2 C3 123.2(8) . . ?
N1 C2 C3 132.4(8) . . ?
C4 C3 C2 115.6(8) . . ?
C4 C3 H3A 122.2 . . ?
C2 C3 H3A 122.2 . . ?
C3 C4 C5 122.5(9) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C6 C5 C4 121.7(8) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 116.3(8) . . ?
C5 C6 H6A 121.9 . . ?
C7 C6 H6A 121.9 . . ?
N2 C7 C2 107.6(7) . . ?
N2 C7 C6 131.6(9) . . ?
C2 C7 C6 120.8(8) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 111.8(9) . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 113.3(9) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 107.1(8) . . ?
N3 C12 Au1 126.5(7) . . ?
N4 C12 Au1 126.4(6) . . ?
C18 C13 N3 106.7(8) . . ?
C18 C13 C14 121.5(8) . . ?
N3 C13 C14 131.7(9) . . ?
C15 C14 C13 116.2(9) . . ?
C15 C14 H14A 121.9 . . ?
C13 C14 H14A 121.9 . . ?
C14 C15 C16 121.5(9) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 122.7(9) . . ?
C17 C16 H16A 118.6 . . ?
C15 C16 H16A 118.6 . . ?
C16 C17 C18 115.5(9) . . ?
C16 C17 H17A 122.2 . . ?
C18 C17 H17A 122.2 . . ?
C13 C18 N4 106.0(8) . . ?
C13 C18 C17 122.5(8) . . ?
N4 C18 C17 131.5(9) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 111.0(9) . . ?
N4 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 112.8(9) . . ?
C22 C21 H21A 109.0 . . ?
C20 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H2W1 O1W H1W1 109.0 . . ?
H2W2 O2W H1W2 109.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C1 N1 0.5(12) . . . . ?
C9 N2 C1 N1 180.0(9) . . . . ?
C7 N2 C1 Au1 -175.9(8) . . . . ?
C9 N2 C1 Au1 3.6(16) . . . . ?
C2 N1 C1 N2 0.2(12) . . . . ?
C8 N1 C1 N2 179.9(9) . . . . ?
C2 N1 C1 Au1 177.0(7) . . . . ?
C8 N1 C1 Au1 -3.3(15) . . . . ?
C1 N1 C2 C7 -0.7(11) . . . . ?
C8 N1 C2 C7 179.5(9) . . . . ?
C1 N1 C2 C3 -179.0(11) . . . . ?
C8 N1 C2 C3 1.2(17) . . . . ?
C7 C2 C3 C4 0.9(15) . . . . ?
N1 C2 C3 C4 179.0(11) . . . . ?
C2 C3 C4 C5 -0.3(16) . . . . ?
C3 C4 C5 C6 0.4(17) . . . . ?
C4 C5 C6 C7 -0.9(16) . . . . ?
C1 N2 C7 C2 -0.9(12) . . . . ?
C9 N2 C7 C2 179.5(9) . . . . ?
C1 N2 C7 C6 -179.7(11) . . . . ?
C9 N2 C7 C6 0.7(17) . . . . ?
N1 C2 C7 N2 1.0(11) . . . . ?
C3 C2 C7 N2 179.5(9) . . . . ?
N1 C2 C7 C6 179.9(9) . . . . ?
C3 C2 C7 C6 -1.6(16) . . . . ?
C5 C6 C7 N2 -179.8(10) . . . . ?
C5 C6 C7 C2 1.5(15) . . . . ?
C1 N2 C9 C10 102.5(11) . . . . ?
C7 N2 C9 C10 -78.0(12) . . . . ?
N2 C9 C10 C11 -72.9(11) . . . . ?
C13 N3 C12 N4 0.4(12) . . . . ?
C19 N3 C12 N4 -179.5(9) . . . . ?
C13 N3 C12 Au1 179.0(7) . . . . ?
C19 N3 C12 Au1 -0.9(15) . . . . ?
C18 N4 C12 N3 -0.9(11) . . . . ?
C20 N4 C12 N3 -178.8(9) . . . . ?
C18 N4 C12 Au1 -179.6(7) . . . . ?
C20 N4 C12 Au1 2.5(15) . . . . ?
C12 N3 C13 C18 0.2(11) . . . . ?
C19 N3 C13 C18 -179.9(9) . . . . ?
C12 N3 C13 C14 179.5(11) . . . . ?
C19 N3 C13 C14 -0.6(18) . . . . ?
C18 C13 C14 C15 -0.8(16) . . . . ?
N3 C13 C14 C15 -179.9(11) . . . . ?
C13 C14 C15 C16 0.2(16) . . . . ?
C14 C15 C16 C17 1.1(18) . . . . ?
C15 C16 C17 C18 -1.7(16) . . . . ?
N3 C13 C18 N4 -0.8(11) . . . . ?
C14 C13 C18 N4 179.9(10) . . . . ?
N3 C13 C18 C17 179.5(9) . . . . ?
C14 C13 C18 C17 0.2(16) . . . . ?
C12 N4 C18 C13 1.1(11) . . . . ?
C20 N4 C18 C13 179.1(9) . . . . ?
C12 N4 C18 C17 -179.3(11) . . . . ?
C20 N4 C18 C17 -1.3(17) . . . . ?
C16 C17 C18 C13 1.1(15) . . . . ?
C16 C17 C18 N4 -178.6(10) . . . . ?
C12 N4 C20 C21 103.5(11) . . . . ?
C18 N4 C20 C21 -74.2(12) . . . . ?
N4 C20 C21 C22 -65.2(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        29.99
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         4.630
_refine_diff_density_min         -3.834
_refine_diff_density_rms         0.306

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O1W H2W1 Cl1 0.8500 2.3200 3.150(10) 165.00 3_566 yes
O1W H1W1 Cl1 0.8500 2.3300 3.173(8) 177.00 . yes
O2W H2W2 Cl1 0.8500 2.3500 3.184(8) 167.00 3_666 yes
O2W H1W2 O1W 0.8500 1.9900 2.817(11) 164.00 . yes
C14 H14A O2W 0.9500 2.4700 3.408(12) 169.00 3_666 yes
#==============================================================================
#End of CIF

