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

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

data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1422754'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H58 Cu7 I6 N22 O2'
_chemical_formula_sum            'C78 H58 Cu7 I6 N22 O2'
_chemical_formula_weight         2541.64

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   32.206(3)
_cell_length_b                   8.8020(6)
_cell_length_c                   30.440(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.120(11)
_cell_angle_gamma                90.00
_cell_volume                     8201.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4040
_cell_measurement_theta_min      3.0577
_cell_measurement_theta_max      29.1510

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4868
_exptl_absorpt_coefficient_mu    4.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17846
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         29.21
_reflns_number_total             9481
_reflns_number_gt                5445
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0686P)²+46.9017P] 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         9481
_refine_ls_number_parameters     529
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.7500 -0.2500 0.5000 0.0275(3) Uani 1 2 d S . .
Cu2 Cu 0.62802(5) 0.24769(15) 0.17280(4) 0.0609(4) Uani 1 1 d . . .
Cu3 Cu 0.58337(4) 0.37012(13) 0.22886(4) 0.0527(3) Uani 1 1 d . . .
Cu4 Cu 0.51164(4) 0.07623(13) 0.31415(5) 0.0676(4) Uani 1 1 d . . .
I1 I 0.66334(2) 0.43831(9) 0.23391(3) 0.0688(2) Uani 1 1 d . . .
I2 I 0.57158(2) 0.24027(7) 0.30051(2) 0.0547(2) Uani 1 1 d . . .
I3 I 0.45881(2) 0.22322(8) 0.34967(2) 0.0536(2) Uani 1 1 d . . .
C1 C 0.6944(2) -0.4873(8) 0.4369(3) 0.0300(17) Uani 1 1 d . . .
C2 C 0.6765(3) -0.5250(9) 0.3893(3) 0.039(2) Uani 1 1 d . . .
H2 H 0.6606 -0.6119 0.3773 0.047 Uiso 1 1 calc R . .
C3 C 0.6867(3) -0.4133(9) 0.3649(3) 0.042(2) Uani 1 1 d . . .
H3 H 0.6785 -0.4067 0.3328 0.051 Uiso 1 1 calc R . .
C4 C 0.7126(3) -0.3051(8) 0.3971(3) 0.0351(18) Uani 1 1 d . . .
C5 C 0.7299(3) -0.1732(9) 0.3852(3) 0.0365(19) Uani 1 1 d . . .
C6 C 0.7193(3) -0.1390(9) 0.3350(3) 0.039(2) Uani 1 1 d . . .
C7 C 0.7374(3) -0.2267(12) 0.3078(3) 0.058(3) Uani 1 1 d . . .
H7 H 0.7564 -0.3054 0.3213 0.070 Uiso 1 1 calc R . .
C8 C 0.7278(3) -0.1998(12) 0.2618(3) 0.052(2) Uani 1 1 d . . .
H8 H 0.7401 -0.2610 0.2442 0.063 Uiso 1 1 calc R . .
C9 C 0.7006(3) -0.0850(10) 0.2411(3) 0.052(2) Uani 1 1 d . . .
C10 C 0.6806(4) -0.0016(13) 0.2667(4) 0.082(4) Uani 1 1 d . . .
H10 H 0.6606 0.0736 0.2525 0.098 Uiso 1 1 calc R . .
C11 C 0.6899(4) -0.0289(12) 0.3140(3) 0.068(3) Uani 1 1 d . . .
H11 H 0.6761 0.0278 0.3312 0.081 Uiso 1 1 calc R . .
C12 C 0.7202(5) -0.1224(15) 0.1690(4) 0.094(4) Uani 1 1 d . . .
H12 H 0.7419 -0.1954 0.1795 0.112 Uiso 1 1 calc R . .
C13 C 0.7068(6) -0.0546(15) 0.1259(4) 0.102(5) Uani 1 1 d . . .
H13 H 0.7175 -0.0710 0.1013 0.122 Uiso 1 1 calc R . .
C14 C 0.6734(4) 0.0439(13) 0.1278(4) 0.069(3) Uani 1 1 d . . .
C15 C 0.6511(4) 0.1513(13) 0.0924(3) 0.063(3) Uani 1 1 d . . .
C16 C 0.6513(5) 0.1451(17) 0.0474(5) 0.099(5) Uani 1 1 d . . .
H16 H 0.6668 0.0664 0.0394 0.119 Uiso 1 1 calc R . .
C17 C 0.6127(5) 0.350(2) 0.0295(5) 0.106(5) Uani 1 1 d . . .
H17 H 0.5991 0.4244 0.0082 0.128 Uiso 1 1 calc R . .
C18 C 0.6111(5) 0.3653(16) 0.0735(5) 0.098(5) Uani 1 1 d . . .
H18 H 0.5968 0.4481 0.0812 0.118 Uiso 1 1 calc R . .
C19 C 0.7569(3) -0.0770(9) 0.4170(3) 0.043(2) Uani 1 1 d . . .
C20 C 0.7787(4) 0.0513(11) 0.4046(3) 0.062(3) Uani 1 1 d . . .
H20 H 0.7774 0.0813 0.3749 0.074 Uiso 1 1 calc R . .
C21 C 0.8014(3) 0.1193(11) 0.4447(3) 0.060(3) Uani 1 1 d . . .
H21 H 0.8184 0.2063 0.4477 0.072 Uiso 1 1 calc R . .
C22 C 0.7944(3) 0.0334(8) 0.4813(3) 0.0358(19) Uani 1 1 d . . .
C23 C 0.6884(2) -0.5710(8) 0.4726(3) 0.0311(17) Uani 1 1 d . . .
C24 C 0.6618(2) -0.7139(8) 0.4592(3) 0.0313(17) Uani 1 1 d . . .
C25 C 0.6174(3) -0.7118(9) 0.4431(3) 0.043(2) Uani 1 1 d . . .
H25 H 0.6029 -0.6215 0.4443 0.052 Uiso 1 1 calc R . .
C26 C 0.5934(2) -0.8387(8) 0.4250(3) 0.0356(19) Uani 1 1 d . . .
H26 H 0.5630 -0.8353 0.4149 0.043 Uiso 1 1 calc R . .
C27 C 0.6150(3) -0.9702(8) 0.4221(3) 0.0322(17) Uani 1 1 d . . .
C28 C 0.6597(3) -0.9763(9) 0.4399(3) 0.048(2) Uani 1 1 d . . .
H28 H 0.6743 -1.0673 0.4396 0.057 Uiso 1 1 calc R . .
C29 C 0.6828(3) -0.8480(9) 0.4581(4) 0.055(3) Uani 1 1 d . . .
H29 H 0.7131 -0.8524 0.4700 0.066 Uiso 1 1 calc R . .
C30 C 0.6056(3) -1.2463(9) 0.4042(3) 0.044(2) Uani 1 1 d . . .
H30 H 0.6316 -1.2825 0.4245 0.053 Uiso 1 1 calc R . .
C31 C 0.5747(3) -1.3294(9) 0.3742(3) 0.048(2) Uani 1 1 d . . .
H31 H 0.5746 -1.4340 0.3699 0.058 Uiso 1 1 calc R . .
C32 C 0.5431(3) -1.2255(9) 0.3510(3) 0.0348(18) Uani 1 1 d . . .
C33 C 0.5019(3) -1.2481(8) 0.3145(3) 0.0362(19) Uani 1 1 d . . .
C34 C 0.4838(3) -1.3914(9) 0.3053(3) 0.039(2) Uani 1 1 d . . .
H34 H 0.4999 -1.4742 0.3205 0.046 Uiso 1 1 calc R . .
C35 C 0.4237(3) -1.2939(10) 0.2543(3) 0.050(2) Uani 1 1 d . . .
H35 H 0.3959 -1.3054 0.2332 0.060 Uiso 1 1 calc R . .
C36 C 0.4419(3) -1.1510(10) 0.2621(3) 0.052(2) Uani 1 1 d . . .
H36 H 0.4264 -1.0687 0.2459 0.062 Uiso 1 1 calc R . .
C37 C 0.557(2) 0.710(9) 0.024(3) 0.51(3) Uani 1 1 d DU . .
C38 C 0.5688(18) 0.766(5) 0.1076(19) 0.33(2) Uani 1 1 d DU . .
C39 C 0.503(3) 0.835(9) 0.030(3) 0.28(4) Uani 0.50 1 d PDU . .
C39' C 0.507(2) 0.637(9) 0.062(2) 0.25(3) Uani 0.50 1 d PU . .
N1 N 0.7174(2) -0.3539(6) 0.4416(2) 0.0297(14) Uani 1 1 d . . .
N2 N 0.7676(2) -0.0877(7) 0.4638(2) 0.0348(15) Uani 1 1 d . . .
N3 N 0.6943(3) -0.0587(10) 0.1934(3) 0.070(3) Uani 1 1 d . . .
N4 N 0.6670(3) 0.0474(8) 0.1687(2) 0.0473(19) Uani 1 1 d . . .
N5 N 0.6300(3) 0.2614(11) 0.1057(3) 0.064(2) Uani 1 1 d . . .
N6 N 0.6317(5) 0.2399(17) 0.0154(4) 0.115(5) Uani 1 1 d . . .
N7 N 0.5922(2) -1.1014(6) 0.3997(2) 0.0313(15) Uani 1 1 d . . .
N8 N 0.5534(2) -1.0866(7) 0.3668(2) 0.0325(15) Uani 1 1 d . . .
N9 N 0.4816(2) -1.1279(7) 0.2926(2) 0.0410(17) Uani 1 1 d . . .
N10 N 0.4446(2) -1.4156(8) 0.2759(3) 0.0438(18) Uani 1 1 d . . .
N11 N 0.5336(18) 0.767(6) 0.065(2) 0.38(2) Uani 1 1 d DU . .
O1 O 0.5909(13) 0.784(4) 0.0438(14) 0.388(16) Uani 1 1 d DU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.985(6) . ?
Cu1 N1 1.986(6) 7_646 ?
Cu1 N2 1.991(6) . ?
Cu1 N2 1.991(6) 7_646 ?
Cu2 N5 2.068(9) . ?
Cu2 N4 2.190(8) . ?
Cu2 I1 2.5006(15) . ?
Cu2 I3 2.6729(15) 2_655 ?
Cu2 Cu3 2.7690(18) . ?
Cu3 N10 2.075(7) 2_675 ?
Cu3 I2 2.5925(14) . ?
Cu3 I1 2.6022(14) . ?
Cu3 I3 2.6856(15) 2_655 ?
Cu4 N9 2.049(6) 1_565 ?
Cu4 N8 2.256(6) 1_565 ?
Cu4 I2 2.5461(14) . ?
Cu4 I3 2.6234(15) . ?
I3 Cu2 2.6729(15) 2_655 ?
I3 Cu3 2.6856(15) 2_655 ?
C1 N1 1.371(9) . ?
C1 C23 1.374(11) . ?
C1 C2 1.423(10) . ?
C2 C3 1.333(11) . ?
C3 C4 1.434(11) . ?
C4 N1 1.384(10) . ?
C4 C5 1.384(11) . ?
C5 C19 1.376(11) . ?
C5 C6 1.489(11) . ?
C6 C11 1.367(13) . ?
C6 C7 1.385(13) . ?
C7 C8 1.359(13) . ?
C8 C9 1.357(13) . ?
C9 C10 1.368(14) . ?
C9 N3 1.422(12) . ?
C10 C11 1.397(14) . ?
C12 C13 1.382(17) . ?
C12 N3 1.395(15) . ?
C13 C14 1.395(17) . ?
C14 N4 1.325(12) . ?
C14 C15 1.446(15) . ?
C15 N5 1.316(14) . ?
C15 C16 1.372(16) . ?
C16 N6 1.289(17) . ?
C17 N6 1.291(19) . ?
C17 C18 1.361(19) . ?
C18 N5 1.340(14) . ?
C19 N2 1.361(10) . ?
C19 C20 1.441(12) . ?
C20 C21 1.351(13) . ?
C21 C22 1.422(12) . ?
C22 N2 1.370(9) . ?
C22 C23 1.380(11) 7_646 ?
C23 C22 1.380(11) 7_646 ?
C23 C24 1.504(10) . ?
C24 C25 1.360(11) . ?
C24 C29 1.365(11) . ?
C25 C26 1.372(11) . ?
C26 C27 1.368(11) . ?
C27 C28 1.371(11) . ?
C27 N7 1.425(9) . ?
C28 C29 1.371(11) . ?
C30 C31 1.338(12) . ?
C30 N7 1.339(9) . ?
C31 C32 1.388(12) . ?
C32 N8 1.318(9) . ?
C32 C33 1.455(11) . ?
C33 N9 1.311(10) . ?
C33 C34 1.381(10) . ?
C34 N10 1.319(10) . ?
C35 N10 1.325(11) . ?
C35 C36 1.378(12) . ?
C36 N9 1.341(11) . ?
C37 O1 1.263(10) . ?
C37 N11 1.71(9) . ?
C38 N11 1.44(4) . ?
C39 N11 1.34(4) . ?
C39 C39' 1.98(11) . ?
C39' N11 1.41(8) . ?
N3 N4 1.343(11) . ?
N7 N8 1.342(8) . ?
N8 Cu4 2.256(6) 1_545 ?
N9 Cu4 2.049(6) 1_545 ?
N10 Cu3 2.075(7) 2_635 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.0(2) . 7_646 ?
N1 Cu1 N2 89.9(2) . . ?
N1 Cu1 N2 90.1(2) 7_646 . ?
N1 Cu1 N2 90.1(2) . 7_646 ?
N1 Cu1 N2 89.9(2) 7_646 7_646 ?
N2 Cu1 N2 180.0(3) . 7_646 ?
N5 Cu2 N4 78.2(3) . . ?
N5 Cu2 I1 123.3(3) . . ?
N4 Cu2 I1 116.5(2) . . ?
N5 Cu2 I3 95.9(3) . 2_655 ?
N4 Cu2 I3 119.5(2) . 2_655 ?
I1 Cu2 I3 116.24(5) . 2_655 ?
N5 Cu2 Cu3 140.2(3) . . ?
N4 Cu2 Cu3 139.9(2) . . ?
I1 Cu2 Cu3 58.92(4) . . ?
I3 Cu2 Cu3 59.11(4) 2_655 . ?
N10 Cu3 I2 106.6(2) 2_675 . ?
N10 Cu3 I1 101.2(2) 2_675 . ?
I2 Cu3 I1 116.95(5) . . ?
N10 Cu3 I3 106.7(2) 2_675 2_655 ?
I2 Cu3 I3 111.76(5) . 2_655 ?
I1 Cu3 I3 112.39(5) . 2_655 ?
N10 Cu3 Cu2 127.4(2) 2_675 . ?
I2 Cu3 Cu2 125.93(5) . . ?
I1 Cu3 Cu2 55.39(4) . . ?
I3 Cu3 Cu2 58.66(4) 2_655 . ?
N9 Cu4 N8 77.8(2) 1_565 1_565 ?
N9 Cu4 I2 138.6(2) 1_565 . ?
N8 Cu4 I2 99.30(16) 1_565 . ?
N9 Cu4 I3 105.3(2) 1_565 . ?
N8 Cu4 I3 109.86(18) 1_565 . ?
I2 Cu4 I3 114.17(5) . . ?
Cu2 I1 Cu3 65.69(4) . . ?
Cu4 I2 Cu3 134.75(5) . . ?
Cu4 I3 Cu2 134.05(5) . 2_655 ?
Cu4 I3 Cu3 94.81(5) . 2_655 ?
Cu2 I3 Cu3 62.23(4) 2_655 2_655 ?
N1 C1 C23 125.5(7) . . ?
N1 C1 C2 109.8(7) . . ?
C23 C1 C2 124.6(7) . . ?
C3 C2 C1 107.7(7) . . ?
C2 C3 C4 107.5(8) . . ?
N1 C4 C5 125.9(7) . . ?
N1 C4 C3 109.1(7) . . ?
C5 C4 C3 125.1(7) . . ?
C19 C5 C4 123.4(7) . . ?
C19 C5 C6 119.4(7) . . ?
C4 C5 C6 117.2(7) . . ?
C11 C6 C7 118.3(8) . . ?
C11 C6 C5 121.8(8) . . ?
C7 C6 C5 119.7(8) . . ?
C8 C7 C6 121.1(9) . . ?
C9 C8 C7 120.9(9) . . ?
C8 C9 C10 119.2(9) . . ?
C8 C9 N3 117.4(9) . . ?
C10 C9 N3 123.4(9) . . ?
C9 C10 C11 120.3(9) . . ?
C6 C11 C10 120.0(9) . . ?
C13 C12 N3 105.6(11) . . ?
C12 C13 C14 104.3(11) . . ?
N4 C14 C13 113.6(10) . . ?
N4 C14 C15 119.8(10) . . ?
C13 C14 C15 126.0(11) . . ?
N5 C15 C16 119.9(11) . . ?
N5 C15 C14 115.9(9) . . ?
C16 C15 C14 124.1(12) . . ?
N6 C16 C15 125.1(14) . . ?
N6 C17 C18 124.7(13) . . ?
N5 C18 C17 120.2(13) . . ?
N2 C19 C5 126.5(7) . . ?
N2 C19 C20 110.2(7) . . ?
C5 C19 C20 123.4(8) . . ?
C21 C20 C19 106.2(8) . . ?
C20 C21 C22 107.5(7) . . ?
N2 C22 C23 125.9(7) . 7_646 ?
N2 C22 C21 110.0(7) . . ?
C23 C22 C21 124.1(7) 7_646 . ?
C1 C23 C22 124.4(6) . 7_646 ?
C1 C23 C24 116.2(7) . . ?
C22 C23 C24 119.3(7) 7_646 . ?
C25 C24 C29 118.3(7) . . ?
C25 C24 C23 122.2(7) . . ?
C29 C24 C23 119.1(7) . . ?
C24 C25 C26 122.2(8) . . ?
C27 C26 C25 118.7(8) . . ?
C26 C27 C28 120.0(7) . . ?
C26 C27 N7 121.3(7) . . ?
C28 C27 N7 118.7(7) . . ?
C27 C28 C29 119.8(8) . . ?
C24 C29 C28 120.8(8) . . ?
C31 C30 N7 107.6(8) . . ?
C30 C31 C32 105.0(7) . . ?
N8 C32 C31 111.3(7) . . ?
N8 C32 C33 118.2(7) . . ?
C31 C32 C33 130.5(7) . . ?
N9 C33 C34 121.5(8) . . ?
N9 C33 C32 118.0(7) . . ?
C34 C33 C32 120.4(7) . . ?
N10 C34 C33 122.7(8) . . ?
N10 C35 C36 121.9(8) . . ?
N9 C36 C35 121.4(8) . . ?
O1 C37 N11 91(5) . . ?
N11 C39 C39' 45(4) . . ?
N11 C39' C39 42(3) . . ?
C1 N1 C4 105.8(6) . . ?
C1 N1 Cu1 127.3(5) . . ?
C4 N1 Cu1 126.9(5) . . ?
C19 N2 C22 106.0(6) . . ?
C19 N2 Cu1 127.3(5) . . ?
C22 N2 Cu1 126.7(5) . . ?
N4 N3 C12 112.1(8) . . ?
N4 N3 C9 123.2(8) . . ?
C12 N3 C9 124.0(9) . . ?
C14 N4 N3 104.1(8) . . ?
C14 N4 Cu2 109.5(7) . . ?
N3 N4 Cu2 144.6(6) . . ?
C15 N5 C18 116.0(10) . . ?
C15 N5 Cu2 116.0(7) . . ?
C18 N5 Cu2 128.0(8) . . ?
C16 N6 C17 114.0(13) . . ?
C30 N7 N8 111.4(6) . . ?
C30 N7 C27 128.3(7) . . ?
N8 N7 C27 120.0(6) . . ?
C32 N8 N7 104.6(6) . . ?
C32 N8 Cu4 107.6(5) . 1_545 ?
N7 N8 Cu4 143.4(5) . 1_545 ?
C33 N9 C36 116.5(7) . . ?
C33 N9 Cu4 115.7(5) . 1_545 ?
C36 N9 Cu4 127.4(6) . 1_545 ?
C34 N10 C35 116.0(7) . . ?
C34 N10 Cu3 119.8(6) . 2_635 ?
C35 N10 Cu3 123.9(6) . 2_635 ?
C39 N11 C39' 92(6) . . ?
C39 N11 C38 154(7) . . ?
C39' N11 C38 109(6) . . ?
C39 N11 C37 86(6) . . ?
C39' N11 C37 96(5) . . ?
C38 N11 C37 105(5) . . ?

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
N5 Cu2 Cu3 N10 -29.5(5) . . . 2_675 ?
N4 Cu2 Cu3 N10 172.0(4) . . . 2_675 ?
I1 Cu2 Cu3 N10 76.6(3) . . . 2_675 ?
I3 Cu2 Cu3 N10 -87.6(3) 2_655 . . 2_675 ?
N5 Cu2 Cu3 I2 153.5(4) . . . . ?
N4 Cu2 Cu3 I2 -5.0(3) . . . . ?
I1 Cu2 Cu3 I2 -100.36(7) . . . . ?
I3 Cu2 Cu3 I2 95.44(7) 2_655 . . . ?
N5 Cu2 Cu3 I1 -106.2(4) . . . . ?
N4 Cu2 Cu3 I1 95.4(3) . . . . ?
I3 Cu2 Cu3 I1 -164.20(5) 2_655 . . . ?
N5 Cu2 Cu3 I3 58.0(4) . . . 2_655 ?
N4 Cu2 Cu3 I3 -100.4(3) . . . 2_655 ?
I1 Cu2 Cu3 I3 164.20(5) . . . 2_655 ?
N5 Cu2 I1 Cu3 132.6(3) . . . . ?
N4 Cu2 I1 Cu3 -134.3(2) . . . . ?
I3 Cu2 I1 Cu3 15.10(5) 2_655 . . . ?
N10 Cu3 I1 Cu2 -128.0(2) 2_675 . . . ?
I2 Cu3 I1 Cu2 116.67(6) . . . . ?
I3 Cu3 I1 Cu2 -14.57(5) 2_655 . . . ?
N9 Cu4 I2 Cu3 60.1(3) 1_565 . . . ?
N8 Cu4 I2 Cu3 142.13(17) 1_565 . . . ?
I3 Cu4 I2 Cu3 -101.07(8) . . . . ?
N10 Cu3 I2 Cu4 89.3(2) 2_675 . . . ?
I1 Cu3 I2 Cu4 -158.46(6) . . . . ?
I3 Cu3 I2 Cu4 -26.93(8) 2_655 . . . ?
Cu2 Cu3 I2 Cu4 -93.21(9) . . . . ?
N9 Cu4 I3 Cu2 -38.1(2) 1_565 . . 2_655 ?
N8 Cu4 I3 Cu2 -120.35(17) 1_565 . . 2_655 ?
I2 Cu4 I3 Cu2 129.13(6) . . . 2_655 ?
N9 Cu4 I3 Cu3 -93.4(2) 1_565 . . 2_655 ?
N8 Cu4 I3 Cu3 -175.66(16) 1_565 . . 2_655 ?
I2 Cu4 I3 Cu3 73.82(6) . . . 2_655 ?
N1 C1 C2 C3 -2.6(10) . . . . ?
C23 C1 C2 C3 175.9(8) . . . . ?
C1 C2 C3 C4 2.0(10) . . . . ?
C2 C3 C4 N1 -0.7(10) . . . . ?
C2 C3 C4 C5 179.5(8) . . . . ?
N1 C4 C5 C19 4.5(14) . . . . ?
C3 C4 C5 C19 -175.7(9) . . . . ?
N1 C4 C5 C6 -177.6(8) . . . . ?
C3 C4 C5 C6 2.2(13) . . . . ?
C19 C5 C6 C11 -76.7(12) . . . . ?
C4 C5 C6 C11 105.3(11) . . . . ?
C19 C5 C6 C7 107.7(10) . . . . ?
C4 C5 C6 C7 -70.3(11) . . . . ?
C11 C6 C7 C8 3.1(15) . . . . ?
C5 C6 C7 C8 178.9(9) . . . . ?
C6 C7 C8 C9 0.7(16) . . . . ?
C7 C8 C9 C10 -4.1(17) . . . . ?
C7 C8 C9 N3 176.4(10) . . . . ?
C8 C9 C10 C11 3.6(19) . . . . ?
N3 C9 C10 C11 -176.9(11) . . . . ?
C7 C6 C11 C10 -3.6(17) . . . . ?
C5 C6 C11 C10 -179.2(10) . . . . ?
C9 C10 C11 C6 0(2) . . . . ?
N3 C12 C13 C14 -0.6(16) . . . . ?
C12 C13 C14 N4 3.1(17) . . . . ?
C12 C13 C14 C15 174.4(12) . . . . ?
N4 C14 C15 N5 9.4(17) . . . . ?
C13 C14 C15 N5 -161.4(13) . . . . ?
N4 C14 C15 C16 -171.6(13) . . . . ?
C13 C14 C15 C16 18(2) . . . . ?
N5 C15 C16 N6 -1(2) . . . . ?
C14 C15 C16 N6 -179.7(15) . . . . ?
N6 C17 C18 N5 0(3) . . . . ?
C4 C5 C19 N2 -6.2(15) . . . . ?
C6 C5 C19 N2 176.0(8) . . . . ?
C4 C5 C19 C20 173.0(9) . . . . ?
C6 C5 C19 C20 -4.8(14) . . . . ?
N2 C19 C20 C21 -1.9(12) . . . . ?
C5 C19 C20 C21 178.8(10) . . . . ?
C19 C20 C21 C22 1.0(12) . . . . ?
C20 C21 C22 N2 0.2(12) . . . . ?
C20 C21 C22 C23 -178.2(9) . . . 7_646 ?
N1 C1 C23 C22 -1.2(13) . . . 7_646 ?
C2 C1 C23 C22 -179.5(8) . . . 7_646 ?
N1 C1 C23 C24 179.9(7) . . . . ?
C2 C1 C23 C24 1.5(12) . . . . ?
C1 C23 C24 C25 -79.5(11) . . . . ?
C22 C23 C24 C25 101.5(10) 7_646 . . . ?
C1 C23 C24 C29 92.8(10) . . . . ?
C22 C23 C24 C29 -86.2(11) 7_646 . . . ?
C29 C24 C25 C26 -1.5(14) . . . . ?
C23 C24 C25 C26 170.9(8) . . . . ?
C24 C25 C26 C27 -1.7(13) . . . . ?
C25 C26 C27 C28 4.3(13) . . . . ?
C25 C26 C27 N7 -173.8(7) . . . . ?
C26 C27 C28 C29 -3.7(14) . . . . ?
N7 C27 C28 C29 174.4(9) . . . . ?
C25 C24 C29 C28 2.1(15) . . . . ?
C23 C24 C29 C28 -170.6(9) . . . . ?
C27 C28 C29 C24 0.5(16) . . . . ?
N7 C30 C31 C32 1.5(11) . . . . ?
C30 C31 C32 N8 -1.6(11) . . . . ?
C30 C31 C32 C33 179.9(9) . . . . ?
N8 C32 C33 N9 13.9(12) . . . . ?
C31 C32 C33 N9 -167.6(9) . . . . ?
N8 C32 C33 C34 -162.5(8) . . . . ?
C31 C32 C33 C34 16.0(15) . . . . ?
N9 C33 C34 N10 -3.3(14) . . . . ?
C32 C33 C34 N10 172.9(8) . . . . ?
N10 C35 C36 N9 -1.0(16) . . . . ?
C23 C1 N1 C4 -176.4(7) . . . . ?
C2 C1 N1 C4 2.1(9) . . . . ?
C23 C1 N1 Cu1 2.7(11) . . . . ?
C2 C1 N1 Cu1 -178.8(5) . . . . ?
C5 C4 N1 C1 178.9(8) . . . . ?
C3 C4 N1 C1 -0.9(9) . . . . ?
C5 C4 N1 Cu1 -0.2(12) . . . . ?
C3 C4 N1 Cu1 180.0(5) . . . . ?
N1 Cu1 N1 C1 39(100) 7_646 . . . ?
N2 Cu1 N1 C1 179.3(7) . . . . ?
N2 Cu1 N1 C1 -0.7(7) 7_646 . . . ?
N1 Cu1 N1 C4 -142(100) 7_646 . . . ?
N2 Cu1 N1 C4 -1.8(6) . . . . ?
N2 Cu1 N1 C4 178.2(6) 7_646 . . . ?
C5 C19 N2 C22 -178.8(9) . . . . ?
C20 C19 N2 C22 2.0(11) . . . . ?
C5 C19 N2 Cu1 3.4(14) . . . . ?
C20 C19 N2 Cu1 -175.9(7) . . . . ?
C23 C22 N2 C19 177.0(8) 7_646 . . . ?
C21 C22 N2 C19 -1.4(10) . . . . ?
C23 C22 N2 Cu1 -5.1(12) 7_646 . . . ?
C21 C22 N2 Cu1 176.5(6) . . . . ?
N1 Cu1 N2 C19 0.4(7) . . . . ?
N1 Cu1 N2 C19 -179.6(7) 7_646 . . . ?
N2 Cu1 N2 C19 131(100) 7_646 . . . ?
N1 Cu1 N2 C22 -177.1(7) . . . . ?
N1 Cu1 N2 C22 2.9(7) 7_646 . . . ?
N2 Cu1 N2 C22 -46(100) 7_646 . . . ?
C13 C12 N3 N4 -2.1(15) . . . . ?
C13 C12 N3 C9 -172.9(11) . . . . ?
C8 C9 N3 N4 177.3(9) . . . . ?
C10 C9 N3 N4 -2.2(17) . . . . ?
C8 C9 N3 C12 -12.8(16) . . . . ?
C10 C9 N3 C12 167.7(12) . . . . ?
C13 C14 N4 N3 -4.3(14) . . . . ?
C15 C14 N4 N3 -176.2(10) . . . . ?
C13 C14 N4 Cu2 164.2(10) . . . . ?
C15 C14 N4 Cu2 -7.7(13) . . . . ?
C12 N3 N4 C14 3.8(13) . . . . ?
C9 N3 N4 C14 174.8(10) . . . . ?
C12 N3 N4 Cu2 -157.2(10) . . . . ?
C9 N3 N4 Cu2 13.8(19) . . . . ?
N5 Cu2 N4 C14 3.4(8) . . . . ?
I1 Cu2 N4 C14 -118.1(7) . . . . ?
I3 Cu2 N4 C14 93.6(7) 2_655 . . . ?
Cu3 Cu2 N4 C14 169.5(6) . . . . ?
N5 Cu2 N4 N3 163.9(12) . . . . ?
I1 Cu2 N4 N3 42.4(12) . . . . ?
I3 Cu2 N4 N3 -105.9(12) 2_655 . . . ?
Cu3 Cu2 N4 N3 -30.0(14) . . . . ?
C16 C15 N5 C18 -2.2(18) . . . . ?
C14 C15 N5 C18 176.8(12) . . . . ?
C16 C15 N5 Cu2 175.2(10) . . . . ?
C14 C15 N5 Cu2 -5.7(14) . . . . ?
C17 C18 N5 C15 3(2) . . . . ?
C17 C18 N5 Cu2 -174.5(11) . . . . ?
N4 Cu2 N5 C15 1.4(8) . . . . ?
I1 Cu2 N5 C15 115.5(8) . . . . ?
I3 Cu2 N5 C15 -117.6(8) 2_655 . . . ?
Cu3 Cu2 N5 C15 -164.7(6) . . . . ?
N4 Cu2 N5 C18 178.5(12) . . . . ?
I1 Cu2 N5 C18 -67.4(12) . . . . ?
I3 Cu2 N5 C18 59.5(12) 2_655 . . . ?
Cu3 Cu2 N5 C18 12.5(14) . . . . ?
C15 C16 N6 C17 3(3) . . . . ?
C18 C17 N6 C16 -3(3) . . . . ?
C31 C30 N7 N8 -0.9(10) . . . . ?
C31 C30 N7 C27 -175.9(8) . . . . ?
C26 C27 N7 C30 -160.3(9) . . . . ?
C28 C27 N7 C30 21.5(13) . . . . ?
C26 C27 N7 N8 25.1(11) . . . . ?
C28 C27 N7 N8 -153.0(8) . . . . ?
C31 C32 N8 N7 1.1(9) . . . . ?
C33 C32 N8 N7 179.8(7) . . . . ?
C31 C32 N8 Cu4 163.4(6) . . . 1_545 ?
C33 C32 N8 Cu4 -17.9(9) . . . 1_545 ?
C30 N7 N8 C32 -0.1(9) . . . . ?
C27 N7 N8 C32 175.3(7) . . . . ?
C30 N7 N8 Cu4 -151.1(7) . . . 1_545 ?
C27 N7 N8 Cu4 24.3(12) . . . 1_545 ?
C34 C33 N9 C36 2.3(13) . . . . ?
C32 C33 N9 C36 -174.1(8) . . . . ?
C34 C33 N9 Cu4 175.8(6) . . . 1_545 ?
C32 C33 N9 Cu4 -0.5(10) . . . 1_545 ?
C35 C36 N9 C33 -0.3(14) . . . . ?
C35 C36 N9 Cu4 -172.9(7) . . . 1_545 ?
C33 C34 N10 C35 2.0(13) . . . . ?
C33 C34 N10 Cu3 -171.4(7) . . . 2_635 ?
C36 C35 N10 C34 0.1(14) . . . . ?
C36 C35 N10 Cu3 173.2(7) . . . 2_635 ?
C39' C39 N11 C38 -147(18) . . . . ?
C39' C39 N11 C37 96(5) . . . . ?
C39 C39' N11 C38 165(9) . . . . ?
C39 C39' N11 C37 -87(6) . . . . ?
O1 C37 N11 C39 118(7) . . . . ?
O1 C37 N11 C39' -150(6) . . . . ?
O1 C37 N11 C38 -38(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.853
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.313
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.151
####################################################################### 
# 
# 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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1422755'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C158 H108 Ag4 N42 O6'
_chemical_formula_sum            'C158 H108 Ag4 N42 O6'
_chemical_formula_weight         3122.30

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   22.3750(14)
_cell_length_b                   17.7880(10)
_cell_length_c                   35.5640(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.971(5)
_cell_angle_gamma                90.00
_cell_volume                     14077.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5058
_cell_measurement_theta_min      3.0795
_cell_measurement_theta_max      29.2787

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6344
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30672
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         29.34
_reflns_number_total             16317
_reflns_number_gt                7710
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1149P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16317
_refine_ls_number_parameters     930
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2543
_refine_ls_wR_factor_gt          0.1990
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.009
_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 0.25996(2) -0.05185(3) -0.000905(13) 0.05296(18) Uani 1 1 d . . .
Ag2 Ag 0.12535(4) -0.20207(6) 0.246715(18) 0.1132(3) Uani 1 1 d D . .
C1 C 0.3115(3) -0.1435(3) 0.06831(18) 0.0509(14) Uani 1 1 d . . .
C2 C 0.3401(3) -0.2129(4) 0.0778(2) 0.0643(18) Uani 1 1 d . . .
H2 H 0.3472 -0.2333 0.1019 0.077 Uiso 1 1 calc R . .
C3 C 0.3552(3) -0.2440(4) 0.0457(2) 0.0646(18) Uani 1 1 d . . .
H3 H 0.3756 -0.2891 0.0435 0.078 Uiso 1 1 calc R . .
C4 C 0.3341(3) -0.1953(3) 0.01585(18) 0.0506(14) Uani 1 1 d . . .
C5 C 0.3364(3) -0.2087(3) -0.02265(19) 0.0554(16) Uani 1 1 d . . .
C6 C 0.3759(3) -0.2746(4) -0.03185(19) 0.0567(16) Uani 1 1 d . . .
C7 C 0.4369(3) -0.2708(4) -0.0254(2) 0.0654(18) Uani 1 1 d . . .
H7 H 0.4553 -0.2269 -0.0159 0.078 Uiso 1 1 calc R . .
C8 C 0.4717(3) -0.3326(4) -0.0332(2) 0.0666(18) Uani 1 1 d . . .
H8 H 0.5134 -0.3299 -0.0291 0.080 Uiso 1 1 calc R . .
C9 C 0.4453(3) -0.3961(3) -0.04643(18) 0.0537(15) Uani 1 1 d . . .
C10 C 0.3837(3) -0.4022(4) -0.0535(2) 0.071(2) Uani 1 1 d . . .
H10 H 0.3658 -0.4462 -0.0632 0.085 Uiso 1 1 calc R . .
C11 C 0.3500(3) -0.3412(4) -0.0456(2) 0.0680(19) Uani 1 1 d . . .
H11 H 0.3083 -0.3445 -0.0497 0.082 Uiso 1 1 calc R . .
C12 C 0.5368(3) -0.4800(4) -0.0394(2) 0.0690(19) Uani 1 1 d . . .
H12 H 0.5615 -0.4529 -0.0216 0.083 Uiso 1 1 calc R . .
C13 C 0.5501(3) -0.5455(4) -0.0551(2) 0.073(2) Uani 1 1 d . . .
H13 H 0.5857 -0.5727 -0.0508 0.088 Uiso 1 1 calc R . .
C14 C 0.4995(3) -0.5643(3) -0.0791(2) 0.0623(17) Uani 1 1 d . . .
C15 C 0.4872(3) -0.6295(4) -0.1039(2) 0.073(2) Uani 1 1 d . . .
C16 C 0.5193(5) -0.7344(7) -0.1298(5) 0.176(7) Uani 1 1 d . . .
H16 H 0.5488 -0.7705 -0.1318 0.211 Uiso 1 1 calc R . .
C17 C 0.4648(7) -0.7422(8) -0.1508(6) 0.207(9) Uani 1 1 d . . .
H17 H 0.4603 -0.7781 -0.1699 0.249 Uiso 1 1 calc R . .
C18 C 0.4323(4) -0.6420(5) -0.1223(3) 0.103(3) Uani 1 1 d . . .
H18 H 0.4023 -0.6072 -0.1190 0.123 Uiso 1 1 calc R . .
C19 C 0.3063(3) -0.1714(3) -0.05307(18) 0.0525(15) Uani 1 1 d . . .
C20 C 0.3057(3) -0.1890(4) -0.09235(19) 0.0658(18) Uani 1 1 d . . .
H20 H 0.3277 -0.2271 -0.1023 0.079 Uiso 1 1 calc R . .
C21 C 0.2689(3) -0.1421(4) -0.11212(19) 0.0627(17) Uani 1 1 d . . .
H21 H 0.2589 -0.1429 -0.1382 0.075 Uiso 1 1 calc R . .
C22 C 0.2470(3) -0.0893(4) -0.08556(18) 0.0558(16) Uani 1 1 d . . .
C23 C 0.2093(3) -0.0283(4) -0.09493(17) 0.0567(16) Uani 1 1 d . . .
C24 C 0.1828(3) -0.0218(4) -0.13503(19) 0.0621(17) Uani 1 1 d . . .
C25 C 0.1395(4) -0.0721(4) -0.1495(2) 0.075(2) Uani 1 1 d . . .
H25 H 0.1288 -0.1115 -0.1344 0.089 Uiso 1 1 calc R . .
C26 C 0.1116(4) -0.0654(5) -0.1856(2) 0.084(2) Uani 1 1 d . . .
H26 H 0.0824 -0.0999 -0.1947 0.101 Uiso 1 1 calc R . .
C27 C 0.1268(4) -0.0080(5) -0.2081(2) 0.075(2) Uani 1 1 d . . .
C28 C 0.1722(4) 0.0403(5) -0.1955(2) 0.079(2) Uani 1 1 d . . .
H28 H 0.1851 0.0770 -0.2114 0.095 Uiso 1 1 calc R . .
C29 C 0.1984(4) 0.0338(5) -0.1589(2) 0.078(2) Uani 1 1 d . . .
H29 H 0.2277 0.0683 -0.1501 0.094 Uiso 1 1 calc R . .
C30 C 0.0663(5) -0.0501(7) -0.2673(3) 0.113(3) Uani 1 1 d . . .
H30 H 0.0601 -0.1004 -0.2618 0.136 Uiso 1 1 calc R . .
C31 C 0.0640(4) 0.0598(6) -0.2957(2) 0.086(3) Uani 1 1 d . . .
C32 C 0.0451(5) -0.0127(7) -0.2993(3) 0.121(4) Uani 1 1 d . . .
H32 H 0.0219 -0.0331 -0.3201 0.145 Uiso 1 1 calc R . .
C33 C 0.0542(4) 0.1215(7) -0.3218(2) 0.094(3) Uani 1 1 d . . .
C34 C 0.0099(4) 0.1152(8) -0.3536(2) 0.112(4) Uani 1 1 d . . .
H34 H -0.0128 0.0716 -0.3572 0.135 Uiso 1 1 calc R . .
C35 C 0.0759(5) 0.2399(7) -0.3394(3) 0.115(4) Uani 1 1 d . . .
H35 H 0.0984 0.2839 -0.3359 0.137 Uiso 1 1 calc R . .
C36 C 0.0325(7) 0.2327(11) -0.3712(3) 0.139(5) Uani 1 1 d . . .
H36 H 0.0261 0.2729 -0.3879 0.166 Uiso 1 1 calc R . .
C37 C 0.1938(3) 0.0288(3) -0.06985(17) 0.0504(14) Uani 1 1 d . . .
C38 C 0.1604(3) 0.0959(4) -0.0797(2) 0.0670(18) Uani 1 1 d . . .
H38 H 0.1440 0.1096 -0.1038 0.080 Uiso 1 1 calc R . .
C39 C 0.1570(3) 0.1354(3) -0.04781(18) 0.0546(15) Uani 1 1 d . . .
H39 H 0.1384 0.1818 -0.0461 0.065 Uiso 1 1 calc R . .
C40 C 0.1866(2) 0.0942(3) -0.01729(17) 0.0456(13) Uani 1 1 d . . .
C41 C 0.1908(3) 0.1118(3) 0.02066(18) 0.0481(14) Uani 1 1 d . . .
C42 C 0.1660(3) 0.1875(3) 0.03070(17) 0.0498(14) Uani 1 1 d . . .
C43 C 0.2041(3) 0.2475(4) 0.0400(2) 0.069(2) Uani 1 1 d . . .
H43 H 0.2453 0.2403 0.0402 0.083 Uiso 1 1 calc R . .
C44 C 0.1836(3) 0.3168(4) 0.0488(2) 0.0704(19) Uani 1 1 d . . .
H44 H 0.2104 0.3561 0.0544 0.084 Uiso 1 1 calc R . .
C45 C 0.1226(3) 0.3283(3) 0.04918(18) 0.0554(15) Uani 1 1 d . . .
C46 C 0.0838(3) 0.2691(4) 0.0416(2) 0.070(2) Uani 1 1 d . . .
H46 H 0.0427 0.2758 0.0424 0.083 Uiso 1 1 calc R . .
C47 C 0.1060(3) 0.1995(4) 0.0328(2) 0.072(2) Uani 1 1 d . . .
H47 H 0.0794 0.1596 0.0282 0.086 Uiso 1 1 calc R . .
C48 C 0.0373(3) 0.4891(4) 0.0556(2) 0.0655(18) Uani 1 1 d . . .
C49 C 0.1316(4) 0.4612(4) 0.0696(3) 0.093(3) Uani 1 1 d . . .
H49 H 0.1726 0.4634 0.0772 0.111 Uiso 1 1 calc R . .
C50 C 0.0926(4) 0.5187(5) 0.0697(3) 0.103(3) Uani 1 1 d . . .
H50 H 0.1009 0.5678 0.0775 0.123 Uiso 1 1 calc R . .
C51 C -0.0197(3) 0.5283(4) 0.0489(2) 0.070(2) Uani 1 1 d . . .
C52 C -0.0716(4) 0.6370(5) 0.0501(2) 0.084(2) Uani 1 1 d . . .
H52 H -0.0725 0.6886 0.0543 0.101 Uiso 1 1 calc R . .
C53 C -0.1246(4) 0.6010(6) 0.0379(3) 0.096(3) Uani 1 1 d . . .
H53 H -0.1608 0.6270 0.0364 0.115 Uiso 1 1 calc R . .
C54 C -0.0709(4) 0.4933(4) 0.0362(3) 0.086(2) Uani 1 1 d . . .
H54 H -0.0699 0.4415 0.0326 0.104 Uiso 1 1 calc R . .
C55 C 0.2157(3) 0.0698(3) 0.05109(17) 0.0501(14) Uani 1 1 d . . .
C56 C 0.2164(3) 0.0873(4) 0.09060(18) 0.0608(17) Uani 1 1 d . . .
H56 H 0.2010 0.1307 0.1006 0.073 Uiso 1 1 calc R . .
C57 C 0.2427(3) 0.0310(3) 0.11042(18) 0.0575(16) Uani 1 1 d . . .
H57 H 0.2489 0.0279 0.1366 0.069 Uiso 1 1 calc R . .
C58 C 0.2600(3) -0.0242(3) 0.08434(17) 0.0490(14) Uani 1 1 d . . .
C59 C 0.2884(3) -0.0925(4) 0.09353(18) 0.0553(15) Uani 1 1 d . . .
C60 C 0.2909(3) -0.1153(4) 0.13426(18) 0.0591(16) Uani 1 1 d . . .
C61 C 0.2383(3) -0.1273(5) 0.1502(2) 0.078(2) Uani 1 1 d . . .
H61 H 0.2017 -0.1206 0.1357 0.094 Uiso 1 1 calc R . .
C62 C 0.2390(4) -0.1487(6) 0.1866(2) 0.090(3) Uani 1 1 d . . .
H62 H 0.2030 -0.1550 0.1972 0.108 Uiso 1 1 calc R . .
C63 C 0.2927(4) -0.1612(5) 0.2081(2) 0.077(2) Uani 1 1 d . . .
C64 C 0.3448(4) -0.1480(5) 0.1937(2) 0.083(2) Uani 1 1 d . . .
H64 H 0.3812 -0.1535 0.2087 0.099 Uiso 1 1 calc R . .
C65 C 0.3435(3) -0.1265(5) 0.1568(2) 0.080(2) Uani 1 1 d . . .
H65 H 0.3797 -0.1192 0.1466 0.096 Uiso 1 1 calc R . .
C66 C 0.3388(5) -0.1939(12) 0.2726(4) 0.214(10) Uani 1 1 d . . .
H66 H 0.3791 -0.1882 0.2690 0.257 Uiso 1 1 calc R . .
C67 C 0.3171(6) -0.2147(12) 0.3051(4) 0.199(9) Uani 1 1 d . . .
H67 H 0.3393 -0.2257 0.3280 0.239 Uiso 1 1 calc R . .
C68 C 0.2549(5) -0.2162(6) 0.2975(2) 0.102(3) Uani 1 1 d . . .
C69 C 0.2096(5) -0.2364(5) 0.3215(2) 0.096(3) Uani 1 1 d . . .
C70 C 0.1147(6) -0.2564(8) 0.3300(3) 0.134(5) Uani 1 1 d . . .
H70 H 0.0740 -0.2568 0.3213 0.161 Uiso 1 1 calc R . .
C71 C 0.1309(7) -0.2746(8) 0.3670(3) 0.136(5) Uani 1 1 d . . .
H71 H 0.1009 -0.2892 0.3817 0.163 Uiso 1 1 calc R . .
C72 C 0.2241(6) -0.2512(6) 0.3601(3) 0.109(4) Uani 1 1 d . . .
H72 H 0.2639 -0.2452 0.3701 0.131 Uiso 1 1 calc R . .
C73 C 0.2354(13) -0.3639(16) 0.2241(8) 0.241(10) Uani 1 1 d U . .
H75 H 0.2735 -0.3513 0.2179 0.289 Uiso 1 1 calc R . .
C74 C 0.2835(16) -0.422(2) 0.2839(9) 0.332(16) Uani 1 1 d U . .
H76A H 0.3167 -0.4033 0.2715 0.498 Uiso 0.50 1 calc PR . .
H76B H 0.2888 -0.4746 0.2889 0.498 Uiso 0.50 1 calc PR . .
H76C H 0.2819 -0.3955 0.3074 0.498 Uiso 0.50 1 calc PR . .
H76D H 0.2749 -0.4456 0.3070 0.498 Uiso 0.50 1 calc PR . .
H76E H 0.3027 -0.3743 0.2896 0.498 Uiso 0.50 1 calc PR . .
H76F H 0.3097 -0.4534 0.2711 0.498 Uiso 0.50 1 calc PR . .
C75 C 0.1693(17) -0.434(2) 0.2777(10) 0.37(2) Uani 1 1 d U . .
H77A H 0.1325 -0.4249 0.2620 0.549 Uiso 0.50 1 calc PR . .
H77B H 0.1690 -0.4066 0.3010 0.549 Uiso 0.50 1 calc PR . .
H77C H 0.1729 -0.4869 0.2832 0.549 Uiso 0.50 1 calc PR . .
H77D H 0.1838 -0.4540 0.3021 0.549 Uiso 0.50 1 calc PR . .
H77E H 0.1473 -0.4723 0.2631 0.549 Uiso 0.50 1 calc PR . .
H77F H 0.1434 -0.3921 0.2809 0.549 Uiso 0.50 1 calc PR . .
N1 N 0.3082(2) -0.1351(2) 0.03053(13) 0.0436(11) Uani 1 1 d . . .
N2 N 0.2702(2) -0.1103(3) -0.05035(14) 0.0538(13) Uani 1 1 d . . .
N3 N 0.2096(2) 0.0296(2) -0.03197(13) 0.0458(11) Uani 1 1 d . . .
N4 N 0.2433(2) 0.0018(3) 0.04883(13) 0.0476(11) Uani 1 1 d . . .
N5 N 0.4806(2) -0.4607(3) -0.05411(16) 0.0591(14) Uani 1 1 d . . .
N6 N 0.4566(3) -0.5134(3) -0.07850(17) 0.0678(15) Uani 1 1 d . . .
N7 N 0.4180(5) -0.6994(6) -0.1445(3) 0.158(5) Uani 1 1 d . . .
N8 N 0.5310(3) -0.6767(5) -0.1068(3) 0.126(3) Uani 1 1 d . . .
N9 N 0.0979(3) 0.0007(5) -0.24526(18) 0.085(2) Uani 1 1 d . . .
N10 N 0.0963(3) 0.0695(4) -0.26255(17) 0.0793(18) Uani 1 1 d . . .
N11 N 0.0846(3) 0.1852(6) -0.31485(19) 0.095(2) Uani 1 1 d . . .
N12 N 0.0013(5) 0.1711(8) -0.3778(2) 0.129(4) Uani 1 1 d . . .
N13 N 0.1009(2) 0.4001(3) 0.05664(17) 0.0660(15) Uani 1 1 d . . .
N14 N 0.0415(2) 0.4160(3) 0.04791(16) 0.0616(14) Uani 1 1 d . . .
N15 N -0.1236(3) 0.5290(4) 0.0283(3) 0.105(3) Uani 1 1 d . . .
N16 N -0.0196(3) 0.6017(3) 0.05623(18) 0.0749(17) Uani 1 1 d . . .
N17 N 0.2926(3) -0.1833(5) 0.24687(19) 0.102(3) Uani 1 1 d . . .
N18 N 0.2403(3) -0.1950(4) 0.26178(17) 0.0807(19) Uani 1 1 d . . .
N19 N 0.1526(4) -0.2386(5) 0.30657(19) 0.102(3) Uani 1 1 d . . .
N20 N 0.1856(6) -0.2726(5) 0.3826(2) 0.111(3) Uani 1 1 d . . .
N21 N 0.2223(14) -0.4086(9) 0.2573(5) 0.262(11) Uani 1 1 d . . .
N22 N 0.0000 -0.2838(11) 0.2500 0.133(6) Uani 1 2 d SD . .
N23 N 0.5000 -0.7517(8) -0.2500 0.114(4) Uani 1 2 d S . .
O1 O 0.0510(4) -0.3108(6) 0.2497(4) 0.200(5) Uani 1 1 d D . .
O2 O 0.0000 -0.2139(10) 0.2500 0.171(6) Uani 1 2 d SD . .
O3 O 0.1863(8) -0.3456(8) 0.2056(4) 0.222(6) Uani 1 1 d . . .
O4 O 0.5420(5) -0.7172(6) -0.2355(3) 0.168(4) Uani 1 1 d . . .
O5 O 0.5000 -0.8151(8) -0.2500 0.246(10) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.076(5) . ?
Ag1 N4 2.077(5) . ?
Ag1 N3 2.081(5) . ?
Ag1 N1 2.087(4) . ?
Ag2 N19 2.248(7) . ?
Ag2 N11 2.302(7) 6_556 ?
Ag2 N10 2.459(7) 6_556 ?
Ag2 O1 2.560(8) . ?
Ag2 N18 2.575(7) . ?
C1 N1 1.346(7) . ?
C1 C59 1.410(8) . ?
C1 C2 1.416(9) . ?
C2 C3 1.344(9) . ?
C3 C4 1.413(9) . ?
C4 N1 1.348(7) . ?
C4 C5 1.396(9) . ?
C5 C19 1.383(9) . ?
C5 C6 1.524(8) . ?
C6 C7 1.364(9) . ?
C6 C11 1.384(9) . ?
C7 C8 1.392(9) . ?
C8 C9 1.337(9) . ?
C9 C10 1.377(9) . ?
C9 N5 1.438(8) . ?
C10 C11 1.368(9) . ?
C12 C13 1.340(9) . ?
C12 N5 1.356(9) . ?
C13 C14 1.387(10) . ?
C14 N6 1.322(8) . ?
C14 C15 1.465(9) . ?
C15 N8 1.301(9) . ?
C15 C18 1.349(11) . ?
C16 N8 1.324(12) . ?
C16 C17 1.369(17) . ?
C17 N7 1.334(16) . ?
C18 N7 1.308(11) . ?
C19 N2 1.363(8) . ?
C19 C20 1.430(9) . ?
C20 C21 1.322(10) . ?
C21 C22 1.454(9) . ?
C22 N2 1.357(8) . ?
C22 C23 1.393(9) . ?
C23 C37 1.418(9) . ?
C23 C24 1.491(9) . ?
C24 C29 1.373(10) . ?
C24 C25 1.378(10) . ?
C25 C26 1.375(10) . ?
C26 C27 1.360(11) . ?
C27 C28 1.369(10) . ?
C27 N9 1.419(9) . ?
C28 C29 1.374(10) . ?
C30 N9 1.348(11) . ?
C30 C32 1.361(14) . ?
C31 N10 1.328(9) . ?
C31 C32 1.358(14) . ?
C31 C33 1.441(14) . ?
C33 N11 1.332(13) . ?
C33 C34 1.426(12) . ?
C34 N12 1.316(15) . ?
C35 N11 1.309(12) . ?
C35 C36 1.419(17) . ?
C36 N12 1.307(17) . ?
C37 N3 1.357(7) . ?
C37 C38 1.432(9) . ?
C38 C39 1.342(9) . ?
C39 C40 1.417(8) . ?
C40 C41 1.379(8) . ?
C40 N3 1.383(7) . ?
C41 C55 1.383(8) . ?
C41 C42 1.513(8) . ?
C42 C47 1.368(9) . ?
C42 C43 1.385(9) . ?
C43 C44 1.362(9) . ?
C44 C45 1.382(9) . ?
C45 C46 1.373(9) . ?
C45 N13 1.401(8) . ?
C46 C47 1.382(9) . ?
C48 N14 1.335(8) . ?
C48 C50 1.389(11) . ?
C48 C51 1.449(10) . ?
C49 N13 1.341(9) . ?
C49 C50 1.345(11) . ?
C51 N16 1.331(9) . ?
C51 C54 1.341(11) . ?
C52 N16 1.319(10) . ?
C52 C53 1.378(13) . ?
C53 N15 1.325(12) . ?
C54 N15 1.342(10) . ?
C55 N4 1.366(7) . ?
C55 C56 1.438(8) . ?
C56 C57 1.327(9) . ?
C57 C58 1.431(8) . ?
C58 N4 1.360(7) . ?
C58 C59 1.395(9) . ?
C59 C60 1.500(9) . ?
C60 C65 1.369(10) . ?
C60 C61 1.375(10) . ?
C61 C62 1.347(10) . ?
C62 C63 1.373(10) . ?
C63 C64 1.342(11) . ?
C63 N17 1.434(10) . ?
C64 C65 1.365(10) . ?
C66 N17 1.322(12) . ?
C66 C67 1.350(16) . ?
C67 C68 1.391(16) . ?
C68 N18 1.332(10) . ?
C68 C69 1.438(14) . ?
C69 N19 1.329(13) . ?
C69 C72 1.400(12) . ?
C70 N19 1.290(13) . ?
C70 C71 1.366(15) . ?
C71 N20 1.291(15) . ?
C72 N20 1.292(14) . ?
C73 O3 1.26(3) . ?
C73 N21 1.48(3) . ?
C74 N21 1.60(3) . ?
C75 N21 1.52(4) . ?
N5 N6 1.349(7) . ?
N9 N10 1.368(10) . ?
N10 Ag2 2.459(7) 6 ?
N11 Ag2 2.302(7) 6 ?
N13 N14 1.363(7) . ?
N17 N18 1.349(10) . ?
N22 O1 1.238(8) 2 ?
N22 O1 1.238(8) . ?
N22 O2 1.245(9) . ?
N23 O5 1.129(16) . ?
N23 O4 1.193(10) 2_654 ?
N23 O4 1.193(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N4 175.36(19) . . ?
N2 Ag1 N3 90.01(19) . . ?
N4 Ag1 N3 89.84(18) . . ?
N2 Ag1 N1 90.13(19) . . ?
N4 Ag1 N1 89.89(18) . . ?
N3 Ag1 N1 178.33(18) . . ?
N19 Ag2 N11 168.4(3) . 6_556 ?
N19 Ag2 N10 116.5(3) . 6_556 ?
N11 Ag2 N10 71.0(3) 6_556 6_556 ?
N19 Ag2 O1 81.7(4) . . ?
N11 Ag2 O1 86.7(3) 6_556 . ?
N10 Ag2 O1 124.5(3) 6_556 . ?
N19 Ag2 N18 69.5(3) . . ?
N11 Ag2 N18 118.7(2) 6_556 . ?
N10 Ag2 N18 103.0(2) 6_556 . ?
O1 Ag2 N18 131.9(3) . . ?
N1 C1 C59 125.3(5) . . ?
N1 C1 C2 108.1(5) . . ?
C59 C1 C2 126.5(6) . . ?
C3 C2 C1 107.7(6) . . ?
C2 C3 C4 106.9(6) . . ?
N1 C4 C5 125.2(6) . . ?
N1 C4 C3 108.7(5) . . ?
C5 C4 C3 126.0(6) . . ?
C19 C5 C4 128.4(6) . . ?
C19 C5 C6 116.6(6) . . ?
C4 C5 C6 115.0(6) . . ?
C7 C6 C11 118.5(6) . . ?
C7 C6 C5 121.2(6) . . ?
C11 C6 C5 120.3(6) . . ?
C6 C7 C8 119.9(6) . . ?
C9 C8 C7 120.1(6) . . ?
C8 C9 C10 121.9(6) . . ?
C8 C9 N5 120.7(6) . . ?
C10 C9 N5 117.4(6) . . ?
C11 C10 C9 117.6(6) . . ?
C10 C11 C6 122.1(6) . . ?
C13 C12 N5 107.3(6) . . ?
C12 C13 C14 105.3(6) . . ?
N6 C14 C13 111.9(6) . . ?
N6 C14 C15 117.5(6) . . ?
C13 C14 C15 130.6(6) . . ?
N8 C15 C18 120.7(7) . . ?
N8 C15 C14 117.5(7) . . ?
C18 C15 C14 121.7(6) . . ?
N8 C16 C17 121.7(9) . . ?
N7 C17 C16 121.3(11) . . ?
N7 C18 C15 125.0(9) . . ?
N2 C19 C5 124.8(6) . . ?
N2 C19 C20 107.4(5) . . ?
C5 C19 C20 127.8(6) . . ?
C21 C20 C19 108.8(6) . . ?
C20 C21 C22 107.2(6) . . ?
N2 C22 C23 126.8(5) . . ?
N2 C22 C21 107.4(6) . . ?
C23 C22 C21 125.8(6) . . ?
C22 C23 C37 126.1(6) . . ?
C22 C23 C24 117.4(6) . . ?
C37 C23 C24 116.5(6) . . ?
C29 C24 C25 116.8(7) . . ?
C29 C24 C23 123.1(6) . . ?
C25 C24 C23 120.1(7) . . ?
C26 C25 C24 121.7(7) . . ?
C27 C26 C25 119.8(7) . . ?
C26 C27 C28 120.1(7) . . ?
C26 C27 N9 120.7(7) . . ?
C28 C27 N9 119.1(8) . . ?
C27 C28 C29 119.0(7) . . ?
C24 C29 C28 122.4(7) . . ?
N9 C30 C32 106.0(10) . . ?
N10 C31 C32 110.1(8) . . ?
N10 C31 C33 120.4(9) . . ?
C32 C31 C33 129.5(8) . . ?
C31 C32 C30 107.8(8) . . ?
N11 C33 C34 120.9(10) . . ?
N11 C33 C31 119.1(8) . . ?
C34 C33 C31 119.9(11) . . ?
N12 C34 C33 120.1(12) . . ?
N11 C35 C36 120.4(13) . . ?
N12 C36 C35 121.8(13) . . ?
N3 C37 C23 125.2(6) . . ?
N3 C37 C38 108.0(5) . . ?
C23 C37 C38 126.8(6) . . ?
C39 C38 C37 107.7(6) . . ?
C38 C39 C40 108.2(6) . . ?
C41 C40 N3 124.7(5) . . ?
C41 C40 C39 127.6(5) . . ?
N3 C40 C39 107.7(5) . . ?
C40 C41 C55 128.6(5) . . ?
C40 C41 C42 116.4(5) . . ?
C55 C41 C42 115.1(5) . . ?
C47 C42 C43 116.8(6) . . ?
C47 C42 C41 122.6(5) . . ?
C43 C42 C41 120.6(5) . . ?
C44 C43 C42 122.5(7) . . ?
C43 C44 C45 119.6(6) . . ?
C46 C45 C44 119.3(6) . . ?
C46 C45 N13 120.9(6) . . ?
C44 C45 N13 119.8(6) . . ?
C45 C46 C47 119.8(6) . . ?
C42 C47 C46 122.0(6) . . ?
N14 C48 C50 111.2(6) . . ?
N14 C48 C51 121.0(6) . . ?
C50 C48 C51 127.7(7) . . ?
N13 C49 C50 107.9(7) . . ?
C49 C50 C48 105.4(7) . . ?
N16 C51 C54 120.3(7) . . ?
N16 C51 C48 117.2(7) . . ?
C54 C51 C48 122.6(7) . . ?
N16 C52 C53 123.0(8) . . ?
N15 C53 C52 119.6(8) . . ?
C51 C54 N15 123.5(7) . . ?
N4 C55 C41 125.5(5) . . ?
N4 C55 C56 106.9(5) . . ?
C41 C55 C56 127.6(6) . . ?
C57 C56 C55 108.4(6) . . ?
C56 C57 C58 108.0(6) . . ?
N4 C58 C59 126.0(5) . . ?
N4 C58 C57 107.6(5) . . ?
C59 C58 C57 126.4(6) . . ?
C58 C59 C1 126.8(6) . . ?
C58 C59 C60 115.6(5) . . ?
C1 C59 C60 117.5(6) . . ?
C65 C60 C61 117.2(7) . . ?
C65 C60 C59 123.3(6) . . ?
C61 C60 C59 119.6(6) . . ?
C62 C61 C60 121.0(7) . . ?
C61 C62 C63 120.2(7) . . ?
C64 C63 C62 120.2(7) . . ?
C64 C63 N17 120.2(7) . . ?
C62 C63 N17 119.5(7) . . ?
C63 C64 C65 119.0(7) . . ?
C64 C65 C60 122.3(7) . . ?
N17 C66 C67 107.8(11) . . ?
C66 C67 C68 106.3(9) . . ?
N18 C68 C67 108.7(9) . . ?
N18 C68 C69 121.3(9) . . ?
C67 C68 C69 129.9(9) . . ?
N19 C69 C72 120.1(10) . . ?
N19 C69 C68 118.3(8) . . ?
C72 C69 C68 121.6(11) . . ?
N19 C70 C71 123.6(13) . . ?
N20 C71 C70 123.5(12) . . ?
N20 C72 C69 124.1(12) . . ?
O3 C73 N21 109(3) . . ?
C1 N1 C4 108.5(5) . . ?
C1 N1 Ag1 125.8(4) . . ?
C4 N1 Ag1 125.1(4) . . ?
C22 N2 C19 109.1(5) . . ?
C22 N2 Ag1 125.3(4) . . ?
C19 N2 Ag1 125.3(4) . . ?
C37 N3 C40 108.4(5) . . ?
C37 N3 Ag1 126.2(4) . . ?
C40 N3 Ag1 125.4(4) . . ?
C58 N4 C55 109.2(5) . . ?
C58 N4 Ag1 125.4(4) . . ?
C55 N4 Ag1 125.4(4) . . ?
N6 N5 C12 111.3(5) . . ?
N6 N5 C9 119.2(5) . . ?
C12 N5 C9 129.5(6) . . ?
C14 N6 N5 104.2(5) . . ?
C18 N7 C17 113.7(10) . . ?
C15 N8 C16 116.5(8) . . ?
C30 N9 N10 110.5(7) . . ?
C30 N9 C27 129.1(9) . . ?
N10 N9 C27 120.3(7) . . ?
C31 N10 N9 105.6(7) . . ?
C31 N10 Ag2 110.8(6) . 6 ?
N9 N10 Ag2 143.4(5) . 6 ?
C35 N11 C33 118.1(9) . . ?
C35 N11 Ag2 123.6(8) . 6 ?
C33 N11 Ag2 115.6(6) . 6 ?
C36 N12 C34 118.5(11) . . ?
C49 N13 N14 111.2(5) . . ?
C49 N13 C45 129.0(6) . . ?
N14 N13 C45 119.6(5) . . ?
C48 N14 N13 104.1(5) . . ?
C53 N15 C54 116.2(8) . . ?
C52 N16 C51 116.9(7) . . ?
C66 N17 N18 110.7(8) . . ?
C66 N17 C63 128.7(9) . . ?
N18 N17 C63 120.6(6) . . ?
C68 N18 N17 106.4(7) . . ?
C68 N18 Ag2 108.9(6) . . ?
N17 N18 Ag2 144.4(5) . . ?
C70 N19 C69 114.6(9) . . ?
C70 N19 Ag2 123.4(8) . . ?
C69 N19 Ag2 121.7(6) . . ?
C71 N20 C72 113.9(9) . . ?
C73 N21 C75 140(3) . . ?
C73 N21 C74 109(3) . . ?
C75 N21 C74 110(2) . . ?
O1 N22 O1 134.5(18) 2 . ?
O1 N22 O2 112.8(9) 2 . ?
O1 N22 O2 112.8(9) . . ?
O5 N23 O4 120.9(8) . 2_654 ?
O5 N23 O4 120.9(8) . . ?
O4 N23 O4 118.1(16) 2_654 . ?
N22 O1 Ag2 108.1(8) . . ?

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
N1 C1 C2 C3 1.8(8) . . . . ?
C59 C1 C2 C3 180.0(6) . . . . ?
C1 C2 C3 C4 -2.0(8) . . . . ?
C2 C3 C4 N1 1.5(8) . . . . ?
C2 C3 C4 C5 -175.1(6) . . . . ?
N1 C4 C5 C19 -10.5(10) . . . . ?
C3 C4 C5 C19 165.6(7) . . . . ?
N1 C4 C5 C6 171.6(6) . . . . ?
C3 C4 C5 C6 -12.3(9) . . . . ?
C19 C5 C6 C7 111.0(7) . . . . ?
C4 C5 C6 C7 -70.9(8) . . . . ?
C19 C5 C6 C11 -71.5(8) . . . . ?
C4 C5 C6 C11 106.6(7) . . . . ?
C11 C6 C7 C8 0.7(11) . . . . ?
C5 C6 C7 C8 178.3(6) . . . . ?
C6 C7 C8 C9 -0.8(11) . . . . ?
C7 C8 C9 C10 1.1(11) . . . . ?
C7 C8 C9 N5 -179.3(6) . . . . ?
C8 C9 C10 C11 -1.3(11) . . . . ?
N5 C9 C10 C11 179.0(6) . . . . ?
C9 C10 C11 C6 1.3(12) . . . . ?
C7 C6 C11 C10 -1.0(11) . . . . ?
C5 C6 C11 C10 -178.6(7) . . . . ?
N5 C12 C13 C14 -0.8(9) . . . . ?
C12 C13 C14 N6 -0.1(9) . . . . ?
C12 C13 C14 C15 -180.0(8) . . . . ?
N6 C14 C15 N8 174.9(8) . . . . ?
C13 C14 C15 N8 -5.2(14) . . . . ?
N6 C14 C15 C18 -7.2(12) . . . . ?
C13 C14 C15 C18 172.7(9) . . . . ?
N8 C16 C17 N7 -11(3) . . . . ?
N8 C15 C18 N7 -1.3(18) . . . . ?
C14 C15 C18 N7 -179.1(11) . . . . ?
C4 C5 C19 N2 3.7(11) . . . . ?
C6 C5 C19 N2 -178.4(6) . . . . ?
C4 C5 C19 C20 -175.2(6) . . . . ?
C6 C5 C19 C20 2.6(10) . . . . ?
N2 C19 C20 C21 -2.4(8) . . . . ?
C5 C19 C20 C21 176.7(7) . . . . ?
C19 C20 C21 C22 3.3(8) . . . . ?
C20 C21 C22 N2 -3.1(8) . . . . ?
C20 C21 C22 C23 176.7(7) . . . . ?
N2 C22 C23 C37 8.1(11) . . . . ?
C21 C22 C23 C37 -171.6(7) . . . . ?
N2 C22 C23 C24 -172.1(6) . . . . ?
C21 C22 C23 C24 8.3(10) . . . . ?
C22 C23 C24 C29 -111.4(8) . . . . ?
C37 C23 C24 C29 68.5(9) . . . . ?
C22 C23 C24 C25 70.0(9) . . . . ?
C37 C23 C24 C25 -110.1(8) . . . . ?
C29 C24 C25 C26 -2.3(12) . . . . ?
C23 C24 C25 C26 176.4(7) . . . . ?
C24 C25 C26 C27 0.1(13) . . . . ?
C25 C26 C27 C28 3.8(13) . . . . ?
C25 C26 C27 N9 -178.9(7) . . . . ?
C26 C27 C28 C29 -5.5(13) . . . . ?
N9 C27 C28 C29 177.2(8) . . . . ?
C25 C24 C29 C28 0.5(12) . . . . ?
C23 C24 C29 C28 -178.1(7) . . . . ?
C27 C28 C29 C24 3.3(13) . . . . ?
N10 C31 C32 C30 0.1(13) . . . . ?
C33 C31 C32 C30 179.2(10) . . . . ?
N9 C30 C32 C31 -0.6(13) . . . . ?
N10 C31 C33 N11 9.3(13) . . . . ?
C32 C31 C33 N11 -169.7(10) . . . . ?
N10 C31 C33 C34 -167.3(8) . . . . ?
C32 C31 C33 C34 13.7(16) . . . . ?
N11 C33 C34 N12 4.3(15) . . . . ?
C31 C33 C34 N12 -179.2(9) . . . . ?
N11 C35 C36 N12 -2(2) . . . . ?
C22 C23 C37 N3 -5.5(11) . . . . ?
C24 C23 C37 N3 174.6(6) . . . . ?
C22 C23 C37 C38 173.0(7) . . . . ?
C24 C23 C37 C38 -6.9(10) . . . . ?
N3 C37 C38 C39 0.2(7) . . . . ?
C23 C37 C38 C39 -178.5(6) . . . . ?
C37 C38 C39 C40 -1.2(7) . . . . ?
C38 C39 C40 C41 -175.9(6) . . . . ?
C38 C39 C40 N3 1.7(7) . . . . ?
N3 C40 C41 C55 -2.5(9) . . . . ?
C39 C40 C41 C55 174.8(6) . . . . ?
N3 C40 C41 C42 176.5(5) . . . . ?
C39 C40 C41 C42 -6.2(9) . . . . ?
C40 C41 C42 C47 81.1(8) . . . . ?
C55 C41 C42 C47 -99.7(7) . . . . ?
C40 C41 C42 C43 -102.0(7) . . . . ?
C55 C41 C42 C43 77.2(8) . . . . ?
C47 C42 C43 C44 -3.7(11) . . . . ?
C41 C42 C43 C44 179.2(7) . . . . ?
C42 C43 C44 C45 1.1(12) . . . . ?
C43 C44 C45 C46 1.6(11) . . . . ?
C43 C44 C45 N13 -177.3(7) . . . . ?
C44 C45 C46 C47 -1.6(11) . . . . ?
N13 C45 C46 C47 177.3(7) . . . . ?
C43 C42 C47 C46 3.7(11) . . . . ?
C41 C42 C47 C46 -179.3(7) . . . . ?
C45 C46 C47 C42 -1.1(12) . . . . ?
N13 C49 C50 C48 -0.8(12) . . . . ?
N14 C48 C50 C49 1.4(11) . . . . ?
C51 C48 C50 C49 -178.3(8) . . . . ?
N14 C48 C51 N16 -178.0(7) . . . . ?
C50 C48 C51 N16 1.6(12) . . . . ?
N14 C48 C51 C54 2.4(12) . . . . ?
C50 C48 C51 C54 -177.9(9) . . . . ?
N16 C52 C53 N15 -6.4(13) . . . . ?
N16 C51 C54 N15 3.4(13) . . . . ?
C48 C51 C54 N15 -177.0(8) . . . . ?
C40 C41 C55 N4 2.4(10) . . . . ?
C42 C41 C55 N4 -176.7(5) . . . . ?
C40 C41 C55 C56 -175.9(6) . . . . ?
C42 C41 C55 C56 5.0(9) . . . . ?
N4 C55 C56 C57 -0.8(7) . . . . ?
C41 C55 C56 C57 177.7(6) . . . . ?
C55 C56 C57 C58 0.3(8) . . . . ?
C56 C57 C58 N4 0.4(7) . . . . ?
C56 C57 C58 C59 -179.3(6) . . . . ?
N4 C58 C59 C1 7.8(10) . . . . ?
C57 C58 C59 C1 -172.6(6) . . . . ?
N4 C58 C59 C60 -168.1(6) . . . . ?
C57 C58 C59 C60 11.5(9) . . . . ?
N1 C1 C59 C58 -1.9(10) . . . . ?
C2 C1 C59 C58 -179.7(7) . . . . ?
N1 C1 C59 C60 173.9(6) . . . . ?
C2 C1 C59 C60 -3.9(9) . . . . ?
C58 C59 C60 C65 -119.5(7) . . . . ?
C1 C59 C60 C65 64.2(9) . . . . ?
C58 C59 C60 C61 61.8(9) . . . . ?
C1 C59 C60 C61 -114.5(7) . . . . ?
C65 C60 C61 C62 0.5(12) . . . . ?
C59 C60 C61 C62 179.3(8) . . . . ?
C60 C61 C62 C63 -2.1(14) . . . . ?
C61 C62 C63 C64 3.8(15) . . . . ?
C61 C62 C63 N17 179.6(9) . . . . ?
C62 C63 C64 C65 -3.9(14) . . . . ?
N17 C63 C64 C65 -179.6(8) . . . . ?
C63 C64 C65 C60 2.3(14) . . . . ?
C61 C60 C65 C64 -0.6(12) . . . . ?
C59 C60 C65 C64 -179.3(8) . . . . ?
N17 C66 C67 C68 0(2) . . . . ?
C66 C67 C68 N18 -2(2) . . . . ?
C66 C67 C68 C69 178.3(15) . . . . ?
N18 C68 C69 N19 4.8(15) . . . . ?
C67 C68 C69 N19 -175.1(15) . . . . ?
N18 C68 C69 C72 -173.3(9) . . . . ?
C67 C68 C69 C72 7(2) . . . . ?
N19 C70 C71 N20 3(2) . . . . ?
N19 C69 C72 N20 5.1(15) . . . . ?
C68 C69 C72 N20 -176.8(10) . . . . ?
C59 C1 N1 C4 -179.0(6) . . . . ?
C2 C1 N1 C4 -0.9(7) . . . . ?
C59 C1 N1 Ag1 -7.5(8) . . . . ?
C2 C1 N1 Ag1 170.6(4) . . . . ?
C5 C4 N1 C1 176.3(6) . . . . ?
C3 C4 N1 C1 -0.4(7) . . . . ?
C5 C4 N1 Ag1 4.7(8) . . . . ?
C3 C4 N1 Ag1 -171.9(4) . . . . ?
N2 Ag1 N1 C1 -166.7(5) . . . . ?
N4 Ag1 N1 C1 8.7(5) . . . . ?
N3 Ag1 N1 C1 -72(6) . . . . ?
N2 Ag1 N1 C4 3.4(5) . . . . ?
N4 Ag1 N1 C4 178.8(5) . . . . ?
N3 Ag1 N1 C4 98(6) . . . . ?
C23 C22 N2 C19 -178.2(7) . . . . ?
C21 C22 N2 C19 1.5(7) . . . . ?
C23 C22 N2 Ag1 -4.4(10) . . . . ?
C21 C22 N2 Ag1 175.3(4) . . . . ?
C5 C19 N2 C22 -178.7(6) . . . . ?
C20 C19 N2 C22 0.4(7) . . . . ?
C5 C19 N2 Ag1 7.5(9) . . . . ?
C20 C19 N2 Ag1 -173.3(4) . . . . ?
N4 Ag1 N2 C22 88(2) . . . . ?
N3 Ag1 N2 C22 -0.3(5) . . . . ?
N1 Ag1 N2 C22 178.0(5) . . . . ?
N4 Ag1 N2 C19 -99(2) . . . . ?
N3 Ag1 N2 C19 172.4(5) . . . . ?
N1 Ag1 N2 C19 -9.2(5) . . . . ?
C23 C37 N3 C40 179.6(6) . . . . ?
C38 C37 N3 C40 0.9(7) . . . . ?
C23 C37 N3 Ag1 -0.1(9) . . . . ?
C38 C37 N3 Ag1 -178.9(4) . . . . ?
C41 C40 N3 C37 176.1(5) . . . . ?
C39 C40 N3 C37 -1.6(6) . . . . ?
C41 C40 N3 Ag1 -4.1(8) . . . . ?
C39 C40 N3 Ag1 178.1(4) . . . . ?
N2 Ag1 N3 C37 2.4(5) . . . . ?
N4 Ag1 N3 C37 -172.9(5) . . . . ?
N1 Ag1 N3 C37 -92(6) . . . . ?
N2 Ag1 N3 C40 -177.3(5) . . . . ?
N4 Ag1 N3 C40 7.4(4) . . . . ?
N1 Ag1 N3 C40 88(6) . . . . ?
C59 C58 N4 C55 178.8(6) . . . . ?
C57 C58 N4 C55 -0.9(7) . . . . ?
C59 C58 N4 Ag1 -3.2(8) . . . . ?
C57 C58 N4 Ag1 177.2(4) . . . . ?
C41 C55 N4 C58 -177.5(5) . . . . ?
C56 C55 N4 C58 1.1(6) . . . . ?
C41 C55 N4 Ag1 4.4(8) . . . . ?
C56 C55 N4 Ag1 -177.0(4) . . . . ?
N2 Ag1 N4 C58 87(2) . . . . ?
N3 Ag1 N4 C58 174.7(5) . . . . ?
N1 Ag1 N4 C58 -3.6(5) . . . . ?
N2 Ag1 N4 C55 -96(2) . . . . ?
N3 Ag1 N4 C55 -7.5(5) . . . . ?
N1 Ag1 N4 C55 174.1(5) . . . . ?
C13 C12 N5 N6 1.4(8) . . . . ?
C13 C12 N5 C9 179.5(7) . . . . ?
C8 C9 N5 N6 -157.9(7) . . . . ?
C10 C9 N5 N6 21.7(9) . . . . ?
C8 C9 N5 C12 24.2(10) . . . . ?
C10 C9 N5 C12 -156.2(7) . . . . ?
C13 C14 N6 N5 0.9(8) . . . . ?
C15 C14 N6 N5 -179.2(6) . . . . ?
C12 N5 N6 C14 -1.4(8) . . . . ?
C9 N5 N6 C14 -179.7(6) . . . . ?
C15 C18 N7 C17 -7(2) . . . . ?
C16 C17 N7 C18 12(3) . . . . ?
C18 C15 N8 C16 3.3(17) . . . . ?
C14 C15 N8 C16 -178.8(12) . . . . ?
C17 C16 N8 C15 3(3) . . . . ?
C32 C30 N9 N10 1.0(12) . . . . ?
C32 C30 N9 C27 176.5(9) . . . . ?
C26 C27 N9 C30 -18.8(14) . . . . ?
C28 C27 N9 C30 158.5(10) . . . . ?
C26 C27 N9 N10 156.3(8) . . . . ?
C28 C27 N9 N10 -26.4(12) . . . . ?
C32 C31 N10 N9 0.5(11) . . . . ?
C33 C31 N10 N9 -178.7(7) . . . . ?
C32 C31 N10 Ag2 -176.2(7) . . . 6 ?
C33 C31 N10 Ag2 4.6(10) . . . 6 ?
C30 N9 N10 C31 -0.9(10) . . . . ?
C27 N9 N10 C31 -176.9(7) . . . . ?
C30 N9 N10 Ag2 173.9(8) . . . 6 ?
C27 N9 N10 Ag2 -2.1(13) . . . 6 ?
C36 C35 N11 C33 3.8(15) . . . . ?
C36 C35 N11 Ag2 -157.0(9) . . . 6 ?
C34 C33 N11 C35 -4.8(13) . . . . ?
C31 C33 N11 C35 178.6(8) . . . . ?
C34 C33 N11 Ag2 157.5(7) . . . 6 ?
C31 C33 N11 Ag2 -19.1(11) . . . 6 ?
C35 C36 N12 C34 1(2) . . . . ?
C33 C34 N12 C36 -2.4(17) . . . . ?
C50 C49 N13 N14 0.0(11) . . . . ?
C50 C49 N13 C45 175.5(8) . . . . ?
C46 C45 N13 C49 169.6(8) . . . . ?
C44 C45 N13 C49 -11.5(12) . . . . ?
C46 C45 N13 N14 -15.3(10) . . . . ?
C44 C45 N13 N14 163.6(6) . . . . ?
C50 C48 N14 N13 -1.3(9) . . . . ?
C51 C48 N14 N13 178.4(6) . . . . ?
C49 N13 N14 C48 0.8(8) . . . . ?
C45 N13 N14 C48 -175.1(6) . . . . ?
C52 C53 N15 C54 8.8(13) . . . . ?
C51 C54 N15 C53 -7.6(14) . . . . ?
C53 C52 N16 C51 1.9(11) . . . . ?
C54 C51 N16 C52 -0.4(11) . . . . ?
C48 C51 N16 C52 -180.0(7) . . . . ?
C67 C66 N17 N18 1(2) . . . . ?
C67 C66 N17 C63 -179.8(14) . . . . ?
C64 C63 N17 C66 -0.2(19) . . . . ?
C62 C63 N17 C66 -175.9(15) . . . . ?
C64 C63 N17 N18 178.5(9) . . . . ?
C62 C63 N17 N18 2.8(13) . . . . ?
C67 C68 N18 N17 2.4(14) . . . . ?
C69 C68 N18 N17 -177.5(9) . . . . ?
C67 C68 N18 Ag2 178.1(11) . . . . ?
C69 C68 N18 Ag2 -1.8(11) . . . . ?
C66 N17 N18 C68 -2.3(15) . . . . ?
C63 N17 N18 C68 178.7(8) . . . . ?
C66 N17 N18 Ag2 -175.4(12) . . . . ?
C63 N17 N18 Ag2 5.7(15) . . . . ?
N19 Ag2 N18 C68 -0.6(6) . . . . ?
N11 Ag2 N18 C68 -171.7(6) 6_556 . . . ?
N10 Ag2 N18 C68 113.1(6) 6_556 . . . ?
O1 Ag2 N18 C68 -57.9(8) . . . . ?
N19 Ag2 N18 N17 172.3(11) . . . . ?
N11 Ag2 N18 N17 1.3(11) 6_556 . . . ?
N10 Ag2 N18 N17 -74.0(10) 6_556 . . . ?
O1 Ag2 N18 N17 115.1(10) . . . . ?
C71 C70 N19 C69 -2.5(18) . . . . ?
C71 C70 N19 Ag2 -176.3(10) . . . . ?
C72 C69 N19 C70 -1.3(15) . . . . ?
C68 C69 N19 C70 -179.4(10) . . . . ?
C72 C69 N19 Ag2 172.6(7) . . . . ?
C68 C69 N19 Ag2 -5.5(13) . . . . ?
N11 Ag2 N19 C70 -46(2) 6_556 . . . ?
N10 Ag2 N19 C70 81.8(10) 6_556 . . . ?
O1 Ag2 N19 C70 -42.7(10) . . . . ?
N18 Ag2 N19 C70 176.6(10) . . . . ?
N11 Ag2 N19 C69 140.2(15) 6_556 . . . ?
N10 Ag2 N19 C69 -91.6(8) 6_556 . . . ?
O1 Ag2 N19 C69 144.0(8) . . . . ?
N18 Ag2 N19 C69 3.2(7) . . . . ?
C70 C71 N20 C72 0.5(19) . . . . ?
C69 C72 N20 C71 -4.4(16) . . . . ?
O3 C73 N21 C75 -6(5) . . . . ?
O3 C73 N21 C74 -172(2) . . . . ?
O1 N22 O1 Ag2 177.9(7) 2 . . . ?
O2 N22 O1 Ag2 -2.1(7) . . . . ?
N19 Ag2 O1 N22 109.1(8) . . . . ?
N11 Ag2 O1 N22 -71.6(7) 6_556 . . . ?
N10 Ag2 O1 N22 -7.4(9) 6_556 . . . ?
N18 Ag2 O1 N22 161.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.843
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_Compound-2a
_database_code_depnum_ccdc_archive 'CCDC 1422756'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 N3'
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.28

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   7.9820(12)
_cell_length_b                   5.766(2)
_cell_length_c                   13.788(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.341(2)
_cell_angle_gamma                90.00
_cell_volume                     624.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2695
_cell_measurement_theta_min      2.9976
_cell_measurement_theta_max      29.0961

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             248
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2690
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         29.16
_reflns_number_total             1575
_reflns_number_gt                1184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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)+(0.0590P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -3(5)
_refine_ls_number_reflns         1575
_refine_ls_number_parameters     163
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.6713(3) 0.3422(6) 0.39935(19) 0.0451(7) Uani 1 1 d . . .
C2 C 0.6562(4) 0.1961(6) 0.4774(2) 0.0542(8) Uani 1 1 d . . .
H2 H 0.5935 0.0598 0.4658 0.065 Uiso 1 1 calc R . .
C3 C 0.7342(5) 0.2524(7) 0.5729(2) 0.0639(10) Uani 1 1 d . . .
H3 H 0.7243 0.1529 0.6247 0.077 Uiso 1 1 calc R . .
C4 C 0.8258(4) 0.4537(8) 0.5912(2) 0.0628(9) Uani 1 1 d . . .
H4 H 0.8771 0.4910 0.6553 0.075 Uiso 1 1 calc R . .
C5 C 0.8417(4) 0.6005(7) 0.5148(2) 0.0618(8) Uani 1 1 d . . .
H5 H 0.9034 0.7374 0.5273 0.074 Uiso 1 1 calc R . .
C6 C 0.7654(4) 0.5445(6) 0.4185(2) 0.0529(8) Uani 1 1 d . . .
H6 H 0.7777 0.6434 0.3669 0.064 Uiso 1 1 calc R . .
C7 C 0.5892(3) 0.2820(5) 0.29831(19) 0.0423(7) Uani 1 1 d . . .
C8 C 0.5121(4) 0.0786(7) 0.26265(18) 0.0491(7) Uani 1 1 d . . .
H8 H 0.4991 -0.0552 0.2982 0.059 Uiso 1 1 calc R . .
C9 C 0.3630(4) -0.0434(7) 0.09246(19) 0.0536(8) Uani 1 1 d . . .
H9A H 0.4240 -0.1889 0.0926 0.064 Uiso 1 1 calc R . .
H9B H 0.3532 0.0246 0.0273 0.064 Uiso 1 1 calc R . .
C10 C 0.1876(3) -0.0894(6) 0.11411(17) 0.0417(7) Uani 1 1 d . . .
C11 C 0.1502(4) -0.2965(6) 0.15586(19) 0.0502(8) Uani 1 1 d . . .
H11 H 0.2339 -0.4098 0.1702 0.060 Uiso 1 1 calc R . .
C12 C -0.0107(4) -0.3368(7) 0.1766(2) 0.0574(8) Uani 1 1 d . . .
H12 H -0.0342 -0.4763 0.2052 0.069 Uiso 1 1 calc R . .
C13 C -0.1349(4) -0.1721(8) 0.1549(2) 0.0567(8) Uani 1 1 d . . .
H13 H -0.2428 -0.1999 0.1690 0.068 Uiso 1 1 calc R . .
C14 C -0.1013(4) 0.0335(7) 0.1127(2) 0.0563(9) Uani 1 1 d . . .
H14 H -0.1863 0.1449 0.0978 0.068 Uiso 1 1 calc R . .
C15 C 0.0603(4) 0.0754(7) 0.09218(19) 0.0506(7) Uani 1 1 d . . .
H15 H 0.0830 0.2152 0.0635 0.061 Uiso 1 1 calc R . .
N1 N 0.5791(3) 0.4313(6) 0.22181(16) 0.0554(7) Uani 1 1 d . . .
N2 N 0.4998(3) 0.3282(6) 0.14037(17) 0.0549(7) Uani 1 1 d . . .
N3 N 0.4596(3) 0.1137(5) 0.16543(15) 0.0450(6) 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
C1 C6 1.387(4) . ?
C1 C2 1.390(4) . ?
C1 C7 1.471(4) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.352(4) . ?
C7 C8 1.374(5) . ?
C8 N3 1.346(3) . ?
C8 H8 0.9300 . ?
C9 N3 1.466(4) . ?
C9 C10 1.507(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.381(5) . ?
C10 C15 1.385(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N1 N2 1.327(3) . ?
N2 N3 1.339(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.8(3) . . ?
C6 C1 C7 120.9(3) . . ?
C2 C1 C7 120.3(3) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C7 C8 107.7(2) . . ?
N1 C7 C1 122.8(3) . . ?
C8 C7 C1 129.4(3) . . ?
N3 C8 C7 105.5(3) . . ?
N3 C8 H8 127.2 . . ?
C7 C8 H8 127.2 . . ?
N3 C9 C10 111.5(2) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C15 118.6(3) . . ?
C11 C10 C9 120.9(3) . . ?
C15 C10 C9 120.5(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.5(3) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N2 N1 C7 109.1(3) . . ?
N1 N2 N3 107.2(2) . . ?
N2 N3 C8 110.5(3) . . ?
N2 N3 C9 121.0(2) . . ?
C8 N3 C9 128.5(3) . . ?

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 0.0(4) . . . . ?
C7 C1 C2 C3 179.8(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C7 C1 C6 C5 179.5(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C6 C1 C7 N1 -9.7(4) . . . . ?
C2 C1 C7 N1 170.5(3) . . . . ?
C6 C1 C7 C8 170.0(3) . . . . ?
C2 C1 C7 C8 -9.8(4) . . . . ?
N1 C7 C8 N3 0.4(3) . . . . ?
C1 C7 C8 N3 -179.4(3) . . . . ?
N3 C9 C10 C11 -103.5(3) . . . . ?
N3 C9 C10 C15 76.7(3) . . . . ?
C15 C10 C11 C12 -0.9(4) . . . . ?
C9 C10 C11 C12 179.3(2) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C11 C10 C15 C14 0.6(4) . . . . ?
C9 C10 C15 C14 -179.6(3) . . . . ?
C13 C14 C15 C10 0.0(4) . . . . ?
C8 C7 N1 N2 -0.2(3) . . . . ?
C1 C7 N1 N2 179.5(2) . . . . ?
C7 N1 N2 N3 0.0(3) . . . . ?
N1 N2 N3 C8 0.2(3) . . . . ?
N1 N2 N3 C9 177.1(2) . . . . ?
C7 C8 N3 N2 -0.4(3) . . . . ?
C7 C8 N3 C9 -177.0(3) . . . . ?
C10 C9 N3 N2 -112.1(3) . . . . ?
C10 C9 N3 C8 64.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.852
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_Compound-2b
_database_code_depnum_ccdc_archive 'CCDC 1422757'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H12 F N3'
_chemical_formula_sum            'C15 H12 F N3'
_chemical_formula_weight         253.28

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'

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

_cell_length_a                   5.6730(7)
_cell_length_b                   15.311(2)
_cell_length_c                   15.1600(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.500(12)
_cell_angle_gamma                90.00
_cell_volume                     1280.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    849
_cell_measurement_theta_min      3.6219
_cell_measurement_theta_max      29.1238

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5481
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         29.18
_reflns_number_total             3761
_reflns_number_gt                2202
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -7(2)
_refine_ls_number_reflns         3761
_refine_ls_number_parameters     364
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1740
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3705(9) -0.5767(3) 0.6933(4) 0.0597(13) Uani 1 1 d . . .
C2 C 0.2575(9) -0.5813(4) 0.7643(4) 0.0728(15) Uani 1 1 d . . .
H2 H 0.1088 -0.6096 0.7558 0.087 Uiso 1 1 calc R . .
C3 C 0.3581(12) -0.5454(5) 0.8468(4) 0.0892(18) Uani 1 1 d . . .
H3 H 0.2785 -0.5499 0.8937 0.107 Uiso 1 1 calc R . .
C4 C 0.5767(13) -0.5024(4) 0.8610(5) 0.093(2) Uani 1 1 d . . .
H4 H 0.6458 -0.4785 0.9175 0.112 Uiso 1 1 calc R . .
C5 C 0.6909(13) -0.4951(4) 0.7920(6) 0.096(2) Uani 1 1 d . . .
H5 H 0.8372 -0.4651 0.8012 0.115 Uiso 1 1 calc R . .
C6 C 0.5902(10) -0.5326(4) 0.7063(4) 0.0770(16) Uani 1 1 d . . .
H6 H 0.6696 -0.5278 0.6593 0.092 Uiso 1 1 calc R . .
C7 C 0.2591(8) -0.6143(3) 0.6043(3) 0.0546(11) Uani 1 1 d . C .
C8 C 0.3621(10) -0.6436(3) 0.5368(4) 0.0624(13) Uani 1 1 d . C .
H8 H 0.5262 -0.6448 0.5372 0.075 Uiso 1 1 calc R . .
C9 C 0.1783(11) -0.7111(4) 0.3815(4) 0.0782(17) Uani 1 1 d . . .
H9A H 0.3412 -0.7095 0.3717 0.094 Uiso 1 1 calc R . .
H9B H 0.0735 -0.6781 0.3332 0.094 Uiso 1 1 calc R . .
C10 C 0.0923(10) -0.8042(4) 0.3782(3) 0.0667(14) Uani 1 1 d . . .
C13 C 0.1724(12) -0.9558(4) 0.4142(4) 0.0816(17) Uani 1 1 d . . .
H13 H 0.2791 -0.9993 0.4417 0.098 Uiso 1 1 calc R C .
C14 C -0.2216(11) -0.9130(5) 0.3319(4) 0.0883(19) Uani 1 1 d . . .
H14 H -0.3803 -0.9265 0.3025 0.106 Uiso 1 1 calc R A 1
C15 C -0.0615(13) -0.9768(4) 0.3717(5) 0.0877(19) Uani 1 1 d . . .
H15 H -0.1122 -1.0347 0.3699 0.105 Uiso 1 1 calc R . .
C16 C -0.0640(8) -1.1945(3) 0.6112(3) 0.0540(11) Uani 1 1 d . . .
C17 C 0.1631(9) -1.2315(4) 0.6460(3) 0.0693(15) Uani 1 1 d . . .
H17 H 0.2937 -1.1948 0.6691 0.083 Uiso 1 1 calc R . .
C18 C 0.2009(11) -1.3198(4) 0.6474(4) 0.0794(17) Uani 1 1 d . . .
H18 H 0.3537 -1.3425 0.6727 0.095 Uiso 1 1 calc R . .
C19 C 0.0116(11) -1.3747(4) 0.6112(4) 0.0831(17) Uani 1 1 d . . .
H19 H 0.0362 -1.4346 0.6097 0.100 Uiso 1 1 calc R . .
C20 C -0.2158(12) -1.3397(4) 0.5771(4) 0.0817(17) Uani 1 1 d . . .
H20 H -0.3445 -1.3768 0.5530 0.098 Uiso 1 1 calc R . .
C21 C -0.2550(10) -1.2530(4) 0.5780(4) 0.0706(15) Uani 1 1 d . . .
H21 H -0.4111 -1.2315 0.5562 0.085 Uiso 1 1 calc R . .
C22 C -0.1024(8) -1.1003(3) 0.6103(3) 0.0539(11) Uani 1 1 d . . .
C23 C 0.0620(9) -1.0331(4) 0.6210(3) 0.0651(14) Uani 1 1 d . . .
H23 H 0.2298 -1.0376 0.6318 0.078 Uiso 1 1 calc R . .
C24 C 0.0140(11) -0.8676(3) 0.6198(4) 0.0777(17) Uani 1 1 d . . .
H24A H -0.0978 -0.8324 0.5758 0.093 Uiso 1 1 calc R . .
H24B H 0.1723 -0.8640 0.6061 0.093 Uiso 1 1 calc R . .
C25 C 0.0287(9) -0.8324(3) 0.7136(3) 0.0610(13) Uani 1 1 d . B .
C27 C -0.1328(14) -0.7521(4) 0.8228(5) 0.092(2) Uani 1 1 d . B .
H27 H -0.2592 -0.7209 0.8374 0.111 Uiso 1 1 calc R . .
C28 C 0.0739(17) -0.7680(5) 0.8875(5) 0.098(2) Uani 1 1 d . . .
H28 H 0.0899 -0.7458 0.9457 0.118 Uiso 1 1 calc R . .
C30 C 0.2529(15) -0.8150(5) 0.8683(5) 0.095(2) Uani 1 1 d . B .
H30 H 0.3928 -0.8260 0.9129 0.114 Uiso 1 1 calc R . .
N1 N 0.1775(8) -0.6701(3) 0.4701(3) 0.0653(11) Uani 1 1 d . . .
N2 N -0.0363(7) -0.6609(3) 0.4935(3) 0.0707(12) Uani 1 1 d . . .
N3 N 0.0139(7) -0.6260(3) 0.5763(3) 0.0673(12) Uani 1 1 d . . .
N4 N -0.0693(8) -0.9599(3) 0.6127(3) 0.0641(11) Uani 1 1 d . . .
N5 N -0.3075(9) -0.9779(3) 0.5958(3) 0.0760(13) Uani 1 1 d . . .
N6 N -0.3285(7) -1.0645(3) 0.5951(3) 0.0734(13) Uani 1 1 d . . .
F2 F -0.3604(18) -0.7769(7) 0.6687(8) 0.119(5) Uani 0.387(11) 1 d P B 1
F2' F 0.3995(10) -0.9008(4) 0.7682(4) 0.096(3) Uani 0.613(11) 1 d P B 2
C29 C 0.2294(11) -0.8468(4) 0.7828(4) 0.0731(15) Uani 1 1 d . . .
H29 H 0.3548 -0.8797 0.7705 0.088 Uiso 0.387(11) 1 d P B 1
C26 C -0.1535(10) -0.7825(4) 0.7356(4) 0.0768(16) Uani 1 1 d . . .
F1 F -0.2974(8) -0.7635(3) 0.3009(3) 0.109(2) Uani 0.881(12) 1 d P C 1
F1' F 0.448(6) -0.837(2) 0.464(2) 0.117(16) Uani 0.119(12) 1 d P C 2
H26 H -0.2949 -0.7702 0.6911 0.140 Uiso 0.613(11) 1 d P B 2
C12 C 0.2493(10) -0.8708(4) 0.4164(4) 0.0705(15) Uani 1 1 d . C .
H12 H 0.4077 -0.8566 0.4431 0.085 Uiso 0.881(12) 1 d P C 1
C11 C -0.1393(10) -0.8294(5) 0.3370(3) 0.0744(16) Uani 1 1 d . C 1
H11 H -0.2580 -0.7907 0.3087 0.089 Uiso 0.119(12) 1 d P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.378(7) . ?
C1 C6 1.390(7) . ?
C1 C7 1.468(7) . ?
C2 C3 1.363(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.366(7) . ?
C7 N3 1.368(6) . ?
C8 N1 1.338(6) . ?
C8 H8 0.9300 . ?
C9 N1 1.484(7) . ?
C9 C10 1.504(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.371(8) . ?
C10 C12 1.387(7) . ?
C13 C12 1.371(8) . ?
C13 C15 1.371(9) . ?
C13 H13 0.9300 . ?
C14 C11 1.358(9) . ?
C14 C15 1.374(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.394(7) . ?
C16 C21 1.406(7) . ?
C16 C22 1.457(6) . ?
C17 C18 1.368(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.346(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N6 1.364(6) . ?
C22 C23 1.373(7) . ?
C23 N4 1.335(6) . ?
C23 H23 0.9300 . ?
C24 N4 1.485(7) . ?
C24 C25 1.505(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C29 1.374(7) . ?
C25 C26 1.387(8) . ?
C27 C28 1.363(10) . ?
C27 C26 1.381(9) . ?
C27 H27 0.9300 . ?
C28 C30 1.330(10) . ?
C28 H28 0.9300 . ?
C30 C29 1.361(9) . ?
C30 H30 0.9300 . ?
N1 N2 1.349(6) . ?
N2 N3 1.332(5) . ?
N4 N5 1.344(6) . ?
N5 N6 1.332(6) . ?
F2 C26 1.363(11) . ?
F2 H26 0.453(11) . ?
F2' C29 1.328(8) . ?
F2' H29 0.416(6) . ?
C29 H29 0.927(6) . ?
C26 H26 0.939(6) . ?
F1 C11 1.375(7) . ?
F1 H11 0.474(4) . ?
F1' C12 1.29(3) . ?
F1' H12 0.46(4) . ?
C12 H12 0.922(6) . ?
C11 H11 0.923(6) . ?

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
C2 C1 C6 118.6(5) . . ?
C2 C1 C7 121.3(5) . . ?
C6 C1 C7 120.0(5) . . ?
C3 C2 C1 121.6(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.0(6) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 N3 107.8(4) . . ?
C8 C7 C1 130.5(5) . . ?
N3 C7 C1 121.7(4) . . ?
N1 C8 C7 105.7(5) . . ?
N1 C8 H8 127.2 . . ?
C7 C8 H8 127.2 . . ?
N1 C9 C10 111.2(4) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C12 115.9(6) . . ?
C11 C10 C9 123.3(5) . . ?
C12 C10 C9 120.7(5) . . ?
C12 C13 C15 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C15 C13 H13 120.0 . . ?
C11 C14 C15 117.5(6) . . ?
C11 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C13 C15 C14 120.5(6) . . ?
C13 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C21 116.3(5) . . ?
C17 C16 C22 121.9(4) . . ?
C21 C16 C22 121.8(4) . . ?
C18 C17 C16 122.3(5) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 119.6(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 121.4(6) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C16 121.1(5) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
N6 C22 C23 107.7(5) . . ?
N6 C22 C16 122.1(4) . . ?
C23 C22 C16 130.2(4) . . ?
N4 C23 C22 105.6(4) . . ?
N4 C23 H23 127.2 . . ?
C22 C23 H23 127.2 . . ?
N4 C24 C25 110.9(4) . . ?
N4 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C29 C25 C26 115.8(5) . . ?
C29 C25 C24 121.1(5) . . ?
C26 C25 C24 123.0(5) . . ?
C28 C27 C26 119.6(7) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C30 C28 C27 120.8(7) . . ?
C30 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C30 C29 119.4(7) . . ?
C28 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C8 N1 N2 111.2(4) . . ?
C8 N1 C9 130.3(5) . . ?
N2 N1 C9 118.4(4) . . ?
N3 N2 N1 106.4(4) . . ?
N2 N3 C7 108.8(4) . . ?
C23 N4 N5 111.1(4) . . ?
C23 N4 C24 129.1(5) . . ?
N5 N4 C24 119.9(5) . . ?
N6 N5 N4 106.9(4) . . ?
N5 N6 C22 108.7(4) . . ?
C26 F2 H26 16.8(9) . . ?
C29 F2' H29 12.6(6) . . ?
F2' C29 C30 117.9(6) . . ?
F2' C29 C25 118.5(6) . . ?
C30 C29 C25 123.3(6) . . ?
F2' C29 H29 5.6(3) . . ?
C30 C29 H29 118.6(6) . . ?
C25 C29 H29 118.1(6) . . ?
F2 C26 C27 123.9(8) . . ?
F2 C26 C25 114.6(7) . . ?
C27 C26 C25 121.0(6) . . ?
F2 C26 H26 8.0(5) . . ?
C27 C26 H26 119.2(7) . . ?
C25 C26 H26 119.8(7) . . ?
C11 F1 H11 14.4(4) . . ?
C12 F1' H12 29(3) . . ?
F1' C12 C13 128.8(15) . . ?
F1' C12 C10 109.0(16) . . ?
C13 C12 C10 121.2(6) . . ?
F1' C12 H12 13.8(18) . . ?
C13 C12 H12 120.4(6) . . ?
C10 C12 H12 118.4(6) . . ?
C14 C11 C10 124.8(6) . . ?
C14 C11 F1 119.0(6) . . ?
C10 C11 F1 116.2(6) . . ?
C14 C11 H11 111.9(6) . . ?
C10 C11 H11 123.3(7) . . ?
F1 C11 H11 7.4(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
C6 C1 C2 C3 -1.3(8) . . . . ?
C7 C1 C2 C3 -179.0(5) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C3 C4 C5 C6 -1.3(10) . . . . ?
C2 C1 C6 C5 0.8(8) . . . . ?
C7 C1 C6 C5 178.5(5) . . . . ?
C4 C5 C6 C1 0.5(9) . . . . ?
C2 C1 C7 C8 -155.1(5) . . . . ?
C6 C1 C7 C8 27.3(7) . . . . ?
C2 C1 C7 N3 24.4(7) . . . . ?
C6 C1 C7 N3 -153.2(5) . . . . ?
N3 C7 C8 N1 1.2(5) . . . . ?
C1 C7 C8 N1 -179.2(5) . . . . ?
N1 C9 C10 C11 99.5(6) . . . . ?
N1 C9 C10 C12 -81.8(6) . . . . ?
C12 C13 C15 C14 -0.8(10) . . . . ?
C11 C14 C15 C13 -0.4(9) . . . . ?
C21 C16 C17 C18 0.5(8) . . . . ?
C22 C16 C17 C18 179.8(5) . . . . ?
C16 C17 C18 C19 1.9(9) . . . . ?
C17 C18 C19 C20 -2.4(9) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C19 C20 C21 C16 2.0(9) . . . . ?
C17 C16 C21 C20 -2.5(8) . . . . ?
C22 C16 C21 C20 178.2(5) . . . . ?
C17 C16 C22 N6 -165.5(5) . . . . ?
C21 C16 C22 N6 13.7(7) . . . . ?
C17 C16 C22 C23 16.2(8) . . . . ?
C21 C16 C22 C23 -164.6(5) . . . . ?
N6 C22 C23 N4 0.5(5) . . . . ?
C16 C22 C23 N4 179.0(4) . . . . ?
N4 C24 C25 C29 83.6(6) . . . . ?
N4 C24 C25 C26 -97.7(6) . . . . ?
C26 C27 C28 C30 -2.2(10) . . . . ?
C27 C28 C30 C29 0.5(11) . . . . ?
C7 C8 N1 N2 -1.6(5) . . . . ?
C7 C8 N1 C9 -177.4(5) . . . . ?
C10 C9 N1 C8 112.3(6) . . . . ?
C10 C9 N1 N2 -63.3(6) . . . . ?
C8 N1 N2 N3 1.3(5) . . . . ?
C9 N1 N2 N3 177.7(4) . . . . ?
N1 N2 N3 C7 -0.5(5) . . . . ?
C8 C7 N3 N2 -0.5(5) . . . . ?
C1 C7 N3 N2 179.9(4) . . . . ?
C22 C23 N4 N5 -1.1(5) . . . . ?
C22 C23 N4 C24 178.9(5) . . . . ?
C25 C24 N4 C23 -96.5(6) . . . . ?
C25 C24 N4 N5 83.5(6) . . . . ?
C23 N4 N5 N6 1.3(5) . . . . ?
C24 N4 N5 N6 -178.7(4) . . . . ?
N4 N5 N6 C22 -0.9(5) . . . . ?
C23 C22 N6 N5 0.3(6) . . . . ?
C16 C22 N6 N5 -178.4(4) . . . . ?
C28 C30 C29 F2' -173.2(6) . . . . ?
C28 C30 C29 C25 0.5(10) . . . . ?
C26 C25 C29 F2' 173.7(5) . . . . ?
C24 C25 C29 F2' -7.5(8) . . . . ?
C26 C25 C29 C30 0.1(8) . . . . ?
C24 C25 C29 C30 178.9(6) . . . . ?
C28 C27 C26 F2 173.7(8) . . . . ?
C28 C27 C26 C25 2.9(9) . . . . ?
C29 C25 C26 F2 -173.4(7) . . . . ?
C24 C25 C26 F2 7.8(9) . . . . ?
C29 C25 C26 C27 -1.8(8) . . . . ?
C24 C25 C26 C27 179.5(5) . . . . ?
C15 C13 C12 F1' 169(2) . . . . ?
C15 C13 C12 C10 1.8(9) . . . . ?
C11 C10 C12 F1' -170.9(18) . . . . ?
C9 C10 C12 F1' 10.3(19) . . . . ?
C11 C10 C12 C13 -1.6(7) . . . . ?
C9 C10 C12 C13 179.6(5) . . . . ?
C15 C14 C11 C10 0.7(9) . . . . ?
C15 C14 C11 F1 -177.5(5) . . . . ?
C12 C10 C11 C14 0.3(8) . . . . ?
C9 C10 C11 C14 179.1(5) . . . . ?
C12 C10 C11 F1 178.5(5) . . . . ?
C9 C10 C11 F1 -2.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.855
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.035

#=========================END
