# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_L1
_database_code_depnum_ccdc_archive 'CCDC 1046025'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H34 N6'
_chemical_formula_weight         418.58

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.324(5)
_cell_length_b                   11.439(5)
_cell_length_c                   12.290(5)
_cell_angle_alpha                67.236(5)
_cell_angle_beta                 77.689(5)
_cell_angle_gamma                80.129(5)
_cell_volume                     1175.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13815
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9786
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13815
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_sigmaI/netI    0.1248
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4094
_reflns_number_gt                1854
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_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)+(0.0728P)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         4094
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_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 0.6818(5) 0.3534(4) 0.4136(4) 0.0877(15) Uani 1 1 d . . .
H1A H 0.7041 0.3096 0.3584 0.132 Uiso 1 1 calc R . .
H1B H 0.7710 0.3575 0.4386 0.132 Uiso 1 1 calc R . .
H1C H 0.6380 0.4382 0.3753 0.132 Uiso 1 1 calc R . .
C2 C 0.5761(4) 0.2831(4) 0.5206(4) 0.0557(11) Uani 1 1 d . . .
C3 C 0.5152(5) 0.3128(4) 0.6208(4) 0.0634(12) Uani 1 1 d . . .
H3 H 0.5304 0.3831 0.6355 0.076 Uiso 1 1 calc R . .
C4 C 0.4285(5) 0.2187(4) 0.6935(4) 0.0592(11) Uani 1 1 d . . .
C5 C 0.3350(5) 0.2005(4) 0.8130(4) 0.0899(15) Uani 1 1 d . . .
H5A H 0.2875 0.1238 0.8401 0.135 Uiso 1 1 calc R . .
H5B H 0.2616 0.2718 0.8062 0.135 Uiso 1 1 calc R . .
H5C H 0.3959 0.1942 0.8693 0.135 Uiso 1 1 calc R . .
C6 C 0.3853(4) 0.0135(3) 0.6793(4) 0.0598(11) Uani 1 1 d . . .
H6A H 0.3638 -0.0021 0.6125 0.072 Uiso 1 1 calc R . .
H6B H 0.2939 0.0134 0.7346 0.072 Uiso 1 1 calc R . .
C7 C 0.4937(4) -0.0923(3) 0.7411(3) 0.0480(10) Uani 1 1 d . . .
C8 C 0.5404(4) -0.1234(4) 0.8467(4) 0.0609(11) Uani 1 1 d . . .
H8 H 0.5059 -0.0837 0.9019 0.073 Uiso 1 1 calc R . .
C9 C 0.6509(4) -0.2267(4) 0.8585(3) 0.0565(11) Uani 1 1 d . . .
H9 H 0.7017 -0.2669 0.9228 0.068 Uiso 1 1 calc R . .
C10 C 0.6704(4) -0.2574(3) 0.7595(3) 0.0434(9) Uani 1 1 d . . .
C11 C 0.7672(4) -0.3613(3) 0.7246(3) 0.0422(9) Uani 1 1 d . . .
C12 C 0.8784(4) -0.4227(3) 0.8123(3) 0.0541(10) Uani 1 1 d . . .
H12A H 0.9358 -0.3572 0.8075 0.065 Uiso 1 1 calc R . .
H12B H 0.8239 -0.4541 0.8929 0.065 Uiso 1 1 calc R . .
C13 C 0.9850(5) -0.5325(4) 0.7912(4) 0.0722(13) Uani 1 1 d . . .
H13A H 1.0496 -0.5649 0.8498 0.108 Uiso 1 1 calc R . .
H13B H 1.0422 -0.5022 0.7127 0.108 Uiso 1 1 calc R . .
H13C H 0.9299 -0.5992 0.7979 0.108 Uiso 1 1 calc R . .
C14 C 0.6703(4) -0.4608(3) 0.7295(3) 0.0547(11) Uani 1 1 d . . .
H14A H 0.6061 -0.4199 0.6699 0.066 Uiso 1 1 calc R . .
H14B H 0.7340 -0.5276 0.7081 0.066 Uiso 1 1 calc R . .
C15 C 0.5755(5) -0.5216(4) 0.8507(4) 0.0758(14) Uani 1 1 d . . .
H15A H 0.5192 -0.5819 0.8462 0.114 Uiso 1 1 calc R . .
H15B H 0.5097 -0.4566 0.8719 0.114 Uiso 1 1 calc R . .
H15C H 0.6379 -0.5644 0.9103 0.114 Uiso 1 1 calc R . .
C16 C 0.8483(4) -0.3080(3) 0.5984(3) 0.0419(9) Uani 1 1 d . . .
C17 C 0.8484(5) -0.3327(4) 0.4982(3) 0.0600(11) Uani 1 1 d . . .
H17 H 0.7942 -0.3908 0.4928 0.072 Uiso 1 1 calc R . .
C18 C 0.9449(5) -0.2548(4) 0.4049(4) 0.0616(11) Uani 1 1 d . . .
H18 H 0.9652 -0.2525 0.3267 0.074 Uiso 1 1 calc R . .
C19 C 1.0038(4) -0.1835(3) 0.4468(3) 0.0443(9) Uani 1 1 d . . .
C20 C 1.1112(4) -0.0871(3) 0.3858(3) 0.0505(10) Uani 1 1 d . . .
H20A H 1.1145 -0.0416 0.4373 0.061 Uiso 1 1 calc R . .
H20B H 1.2087 -0.1298 0.3718 0.061 Uiso 1 1 calc R . .
C21 C 1.1105(4) -0.0058(4) 0.1638(3) 0.0501(10) Uani 1 1 d . . .
C22 C 1.2230(5) -0.1068(4) 0.1394(4) 0.0772(13) Uani 1 1 d . . .
H22A H 1.2585 -0.1616 0.2121 0.116 Uiso 1 1 calc R . .
H22B H 1.3038 -0.0675 0.0810 0.116 Uiso 1 1 calc R . .
H22C H 1.1788 -0.1559 0.1097 0.116 Uiso 1 1 calc R . .
C23 C 1.0296(5) 0.0910(4) 0.0898(3) 0.0602(11) Uani 1 1 d . . .
H23 H 1.0319 0.1096 0.0088 0.072 Uiso 1 1 calc R . .
C24 C 0.9426(4) 0.1568(3) 0.1589(3) 0.0519(10) Uani 1 1 d . . .
C25 C 0.8313(5) 0.2709(4) 0.1239(4) 0.0730(13) Uani 1 1 d . . .
H25A H 0.7892 0.2935 0.1924 0.109 Uiso 1 1 calc R . .
H25B H 0.7547 0.2510 0.0945 0.109 Uiso 1 1 calc R . .
H25C H 0.8788 0.3411 0.0625 0.109 Uiso 1 1 calc R . .
N1 N 0.5303(4) 0.1760(3) 0.5286(3) 0.0520(8) Uani 1 1 d . . .
N2 N 0.4394(3) 0.1375(3) 0.6358(3) 0.0493(8) Uani 1 1 d . . .
N3 N 0.5747(3) -0.1730(3) 0.6882(3) 0.0481(9) Uani 1 1 d . . .
H1N3 H 0.560(4) -0.176(3) 0.623(3) 0.058 Uiso 1 1 d . . .
N4 N 0.9433(3) -0.2159(3) 0.5649(3) 0.0449(8) Uani 1 1 d . . .
H1N4 H 0.965(4) -0.185(3) 0.613(3) 0.054 Uiso 1 1 d . . .
N5 N 1.0722(3) 0.0039(3) 0.2719(3) 0.0465(8) Uani 1 1 d . . .
N6 N 0.9673(3) 0.1034(3) 0.2725(3) 0.0479(8) Uani 1 1 d . . .


_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 1.499(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.326(4) . ?
C2 C3 1.383(5) . ?
C3 C4 1.362(5) . ?
C3 H3 0.9300 . ?
C4 N2 1.351(4) . ?
C4 C5 1.497(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N2 1.447(4) . ?
C6 C7 1.503(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.354(5) . ?
C7 N3 1.364(4) . ?
C8 C9 1.412(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.359(5) . ?
C9 H9 0.9300 . ?
C10 N3 1.371(4) . ?
C10 C11 1.507(5) . ?
C11 C16 1.509(5) . ?
C11 C12 1.540(4) . ?
C11 C14 1.546(5) . ?
C12 C13 1.532(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.527(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.366(4) . ?
C16 N4 1.375(4) . ?
C17 C18 1.401(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(5) . ?
C18 H18 0.9300 . ?
C19 N4 1.368(4) . ?
C19 C20 1.483(5) . ?
C20 N5 1.461(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N5 1.343(4) . ?
C21 C23 1.360(5) . ?
C21 C22 1.497(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9300 . ?
C24 N6 1.343(4) . ?
C24 C25 1.503(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 N2 1.360(4) . ?
N3 H1N3 0.86(3) . ?
N4 H1N4 0.87(3) . ?
N5 N6 1.369(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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.8(4) . . ?
N1 C2 C1 120.4(4) . . ?
C3 C2 C1 128.7(4) . . ?
C4 C3 C2 106.5(4) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
N2 C4 C3 106.1(4) . . ?
N2 C4 C5 123.3(4) . . ?
C3 C4 C5 130.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 112.6(3) . . ?
N2 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 N3 106.5(3) . . ?
C8 C7 C6 131.3(3) . . ?
N3 C7 C6 122.0(3) . . ?
C7 C8 C9 108.0(3) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C10 C9 C8 108.3(3) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
C9 C10 N3 105.9(3) . . ?
C9 C10 C11 132.3(3) . . ?
N3 C10 C11 121.8(3) . . ?
C10 C11 C16 110.8(3) . . ?
C10 C11 C12 108.1(3) . . ?
C16 C11 C12 109.9(3) . . ?
C10 C11 C14 109.4(3) . . ?
C16 C11 C14 107.6(3) . . ?
C12 C11 C14 110.9(3) . . ?
C13 C12 C11 115.3(3) . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 114.8(3) . . ?
C15 C14 H14A 108.6 . . ?
C11 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N4 106.2(3) . . ?
C17 C16 C11 132.1(3) . . ?
N4 C16 C11 121.7(3) . . ?
C16 C17 C18 107.7(3) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
C19 C18 C17 109.1(3) . . ?
C19 C18 H18 125.4 . . ?
C17 C18 H18 125.4 . . ?
C18 C19 N4 106.1(3) . . ?
C18 C19 C20 130.9(4) . . ?
N4 C19 C20 123.0(3) . . ?
N5 C20 C19 111.8(3) . . ?
N5 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N5 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
N5 C21 C23 106.3(3) . . ?
N5 C21 C22 123.0(4) . . ?
C23 C21 C22 130.7(4) . . ?
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 . . ?
C21 C23 C24 106.6(3) . . ?
C21 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
N6 C24 C23 110.7(3) . . ?
N6 C24 C25 119.7(4) . . ?
C23 C24 C25 129.6(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 N1 N2 104.9(3) . . ?
C4 N2 N1 111.7(3) . . ?
C4 N2 C6 128.9(4) . . ?
N1 N2 C6 118.8(3) . . ?
C7 N3 C10 111.2(3) . . ?
C7 N3 H1N3 124(2) . . ?
C10 N3 H1N3 125(2) . . ?
C19 N4 C16 110.9(3) . . ?
C19 N4 H1N4 125(2) . . ?
C16 N4 H1N4 124(2) . . ?
C21 N5 N6 112.5(3) . . ?
C21 N5 C20 127.9(3) . . ?
N6 N5 C20 118.8(3) . . ?
C24 N6 N5 103.9(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
N1 C2 C3 C4 0.2(4) . . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C2 C3 C4 N2 -0.2(4) . . . . ?
C2 C3 C4 C5 -179.5(4) . . . . ?
N2 C6 C7 C8 69.7(6) . . . . ?
N2 C6 C7 N3 -104.8(4) . . . . ?
N3 C7 C8 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 -176.1(4) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 N3 0.8(4) . . . . ?
C8 C9 C10 C11 -177.1(4) . . . . ?
C9 C10 C11 C16 -132.6(4) . . . . ?
N3 C10 C11 C16 49.8(4) . . . . ?
C9 C10 C11 C12 -12.1(5) . . . . ?
N3 C10 C11 C12 170.3(3) . . . . ?
C9 C10 C11 C14 108.9(5) . . . . ?
N3 C10 C11 C14 -68.8(4) . . . . ?
C10 C11 C12 C13 179.1(3) . . . . ?
C16 C11 C12 C13 -59.8(4) . . . . ?
C14 C11 C12 C13 59.1(4) . . . . ?
C10 C11 C14 C15 -57.4(4) . . . . ?
C16 C11 C14 C15 -178.0(3) . . . . ?
C12 C11 C14 C15 61.8(4) . . . . ?
C10 C11 C16 C17 -119.7(4) . . . . ?
C12 C11 C16 C17 120.9(4) . . . . ?
C14 C11 C16 C17 0.0(5) . . . . ?
C10 C11 C16 N4 59.9(4) . . . . ?
C12 C11 C16 N4 -59.6(4) . . . . ?
C14 C11 C16 N4 179.5(3) . . . . ?
N4 C16 C17 C18 0.3(4) . . . . ?
C11 C16 C17 C18 179.9(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 N4 -0.6(4) . . . . ?
C17 C18 C19 C20 179.8(3) . . . . ?
C18 C19 C20 N5 47.3(5) . . . . ?
N4 C19 C20 N5 -132.2(3) . . . . ?
N5 C21 C23 C24 -0.2(4) . . . . ?
C22 C21 C23 C24 -179.7(4) . . . . ?
C21 C23 C24 N6 -0.2(5) . . . . ?
C21 C23 C24 C25 -179.3(4) . . . . ?
C3 C2 N1 N2 -0.1(4) . . . . ?
C1 C2 N1 N2 179.0(3) . . . . ?
C3 C4 N2 N1 0.2(4) . . . . ?
C5 C4 N2 N1 179.5(3) . . . . ?
C3 C4 N2 C6 171.2(3) . . . . ?
C5 C4 N2 C6 -9.5(6) . . . . ?
C2 N1 N2 C4 0.0(4) . . . . ?
C2 N1 N2 C6 -172.0(3) . . . . ?
C7 C6 N2 C4 -87.5(5) . . . . ?
C7 C6 N2 N1 82.9(4) . . . . ?
C8 C7 N3 C10 1.4(4) . . . . ?
C6 C7 N3 C10 177.2(3) . . . . ?
C9 C10 N3 C7 -1.4(4) . . . . ?
C11 C10 N3 C7 176.8(3) . . . . ?
C18 C19 N4 C16 0.8(4) . . . . ?
C20 C19 N4 C16 -179.6(3) . . . . ?
C17 C16 N4 C19 -0.6(4) . . . . ?
C11 C16 N4 C19 179.7(3) . . . . ?
C23 C21 N5 N6 0.6(4) . . . . ?
C22 C21 N5 N6 -179.9(3) . . . . ?
C23 C21 N5 C20 170.4(3) . . . . ?
C22 C21 N5 C20 -10.1(6) . . . . ?
C19 C20 N5 C21 -88.0(4) . . . . ?
C19 C20 N5 N6 81.3(4) . . . . ?
C23 C24 N6 N5 0.5(4) . . . . ?
C25 C24 N6 N5 179.7(3) . . . . ?
C21 N5 N6 C24 -0.7(4) . . . . ?
C20 N5 N6 C24 -171.6(3) . . . . ?

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
N3 H1N3 N1 0.86(3) 2.20(4) 3.043(4) 167(3) 2_656
N4 H1N4 N6 0.87(3) 2.20(3) 3.068(4) 176(3) 2_756

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_L2
_database_code_depnum_ccdc_archive 'CCDC 1046026'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H34 N6'
_chemical_formula_weight         430.59

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.480(3)
_cell_length_b                   11.937(3)
_cell_length_c                   12.185(4)
_cell_angle_alpha                93.786(9)
_cell_angle_beta                 107.308(9)
_cell_angle_gamma                111.810(8)
_cell_volume                     1197.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14279
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9971
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14279
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4210
_reflns_number_gt                2687
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_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)+(0.0645P)²+0.4177P] 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         4210
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.5092(3) 0.7507(2) 0.7021(2) 0.0395(6) Uani 1 1 d . . .
C2 C 0.5565(3) 0.6502(2) 0.6579(2) 0.0466(7) Uani 1 1 d . . .
H2A H 0.5880 0.6705 0.5905 0.056 Uiso 1 1 calc R . .
H2B H 0.6503 0.6513 0.7190 0.056 Uiso 1 1 calc R . .
C3 C 0.4227(3) 0.5204(3) 0.6235(3) 0.0574(8) Uani 1 1 d . . .
H3A H 0.4577 0.4645 0.5893 0.069 Uiso 1 1 calc R . .
H3B H 0.4035 0.4940 0.6933 0.069 Uiso 1 1 calc R . .
C4 C 0.2664(3) 0.5136(3) 0.5369(3) 0.0695(9) Uani 1 1 d . . .
H4A H 0.1817 0.4319 0.5234 0.083 Uiso 1 1 calc R . .
H4B H 0.2807 0.5277 0.4626 0.083 Uiso 1 1 calc R . .
C5 C 0.2157(3) 0.6089(3) 0.5823(3) 0.0636(8) Uani 1 1 d . . .
H5A H 0.1183 0.6056 0.5237 0.076 Uiso 1 1 calc R . .
H5B H 0.1913 0.5902 0.6525 0.076 Uiso 1 1 calc R . .
C6 C 0.3491(3) 0.7375(3) 0.6100(2) 0.0500(7) Uani 1 1 d . . .
H6A H 0.3134 0.7961 0.6387 0.060 Uiso 1 1 calc R . .
H6B H 0.3683 0.7576 0.5384 0.060 Uiso 1 1 calc R . .
C7 C 0.4909(3) 0.7360(2) 0.8204(2) 0.0377(6) Uani 1 1 d . . .
C8 C 0.5299(3) 0.6652(2) 0.8973(2) 0.0455(6) Uani 1 1 d . . .
H8 H 0.5718 0.6081 0.8854 0.055 Uiso 1 1 calc R . .
C9 C 0.4958(3) 0.6938(3) 0.9978(2) 0.0499(7) Uani 1 1 d . . .
H9 H 0.5101 0.6582 1.0636 0.060 Uiso 1 1 calc R . .
C10 C 0.4385(3) 0.7822(2) 0.9820(2) 0.0412(6) Uani 1 1 d . . .
C11 C 0.6392(3) 0.8763(2) 0.7125(2) 0.0394(6) Uani 1 1 d . . .
C12 C 0.6389(3) 0.9656(3) 0.6490(2) 0.0558(7) Uani 1 1 d . . .
H12 H 0.5513 0.9631 0.5872 0.067 Uiso 1 1 calc R . .
C13 C 0.7939(4) 1.0622(3) 0.6932(3) 0.0614(8) Uani 1 1 d . . .
H13 H 0.8271 1.1346 0.6651 0.074 Uiso 1 1 calc R . .
C14 C 0.8866(3) 1.0321(2) 0.7836(2) 0.0456(6) Uani 1 1 d . . .
C15 C 0.3908(3) 0.8491(3) 1.0626(2) 0.0504(7) Uani 1 1 d . . .
H15A H 0.3864 0.9227 1.0354 0.061 Uiso 1 1 calc R . .
H15B H 0.2836 0.7970 1.0616 0.061 Uiso 1 1 calc R . .
C16 C 1.0572(3) 1.1023(2) 0.8656(3) 0.0530(7) Uani 1 1 d . . .
H16A H 1.0875 1.0507 0.9177 0.064 Uiso 1 1 calc R . .
H16B H 1.1292 1.1232 0.8207 0.064 Uiso 1 1 calc R . .
C17 C 0.5045(4) 0.8149(3) 1.2655(2) 0.0579(8) Uani 1 1 d . . .
C18 C 0.6510(4) 0.8767(3) 1.3542(3) 0.0672(9) Uani 1 1 d . . .
H18 H 0.6868 0.8534 1.4250 0.081 Uiso 1 1 calc R . .
C19 C 0.7356(3) 0.9809(3) 1.3180(2) 0.0574(8) Uani 1 1 d . . .
C20 C 0.3649(4) 0.6990(3) 1.2553(3) 0.0832(10) Uani 1 1 d . . .
H20A H 0.2812 0.6810 1.1806 0.125 Uiso 1 1 calc R . .
H20B H 0.3239 0.7081 1.3169 0.125 Uiso 1 1 calc R . .
H20C H 0.3993 0.6328 1.2617 0.125 Uiso 1 1 calc R . .
C21 C 0.9005(4) 1.0808(3) 1.3808(3) 0.0810(10) Uani 1 1 d . . .
H21A H 0.9252 1.1405 1.3326 0.122 Uiso 1 1 calc R . .
H21B H 0.9793 1.0461 1.3971 0.122 Uiso 1 1 calc R . .
H21C H 0.9029 1.1199 1.4532 0.122 Uiso 1 1 calc R . .
C22 C 1.1119(3) 1.3274(3) 0.9082(2) 0.0503(7) Uani 1 1 d . . .
C23 C 1.1004(3) 1.3979(3) 0.9953(3) 0.0591(8) Uani 1 1 d . . .
H23 H 1.1188 1.4807 1.0022 0.071 Uiso 1 1 calc R . .
C24 C 1.0559(3) 1.3218(3) 1.0718(3) 0.0520(7) Uani 1 1 d . . .
C27 C 1.1540(4) 1.3602(3) 0.8025(3) 0.0774(10) Uani 1 1 d . . .
H27A H 1.1505 1.2892 0.7580 0.116 Uiso 1 1 calc R . .
H27B H 1.2610 1.4248 0.8267 0.116 Uiso 1 1 calc R . .
H27C H 1.0775 1.3877 0.7549 0.116 Uiso 1 1 calc R . .
C28 C 1.0214(4) 1.3508(3) 1.1797(3) 0.0796(10) Uani 1 1 d . . .
H28A H 0.9936 1.2791 1.2140 0.119 Uiso 1 1 calc R . .
H28B H 0.9327 1.3752 1.1593 0.119 Uiso 1 1 calc R . .
H28C H 1.1158 1.4166 1.2350 0.119 Uiso 1 1 calc R . .
N1 N 0.7913(2) 0.9185(2) 0.79508(18) 0.0426(5) Uani 1 1 d . . .
H1N1 H 0.825(3) 0.880(2) 0.846(2) 0.051 Uiso 1 1 d . . .
N2 N 0.4353(2) 0.8076(2) 0.87355(17) 0.0403(5) Uani 1 1 d . . .
H1N2 H 0.402(3) 0.865(2) 0.843(2) 0.048 Uiso 1 1 d . . .
N3 N 0.5059(3) 0.8832(2) 1.18205(18) 0.0484(6) Uani 1 1 d . . .
N4 N 0.6470(3) 0.9851(2) 1.21148(19) 0.0519(6) Uani 1 1 d . . .
N5 N 1.0768(2) 1.21474(19) 0.93506(19) 0.0452(5) Uani 1 1 d . . .
N6 N 1.0414(2) 1.2087(2) 1.0356(2) 0.0501(6) Uani 1 1 d . . .


_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 C11 1.514(3) . ?
C1 C7 1.516(3) . ?
C1 C6 1.540(3) . ?
C1 C2 1.545(3) . ?
C2 C3 1.524(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.512(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.521(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.518(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.363(3) . ?
C7 N2 1.376(3) . ?
C8 C9 1.409(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(3) . ?
C9 H9 0.9300 . ?
C10 N2 1.370(3) . ?
C10 C15 1.496(3) . ?
C11 C12 1.358(4) . ?
C11 N1 1.369(3) . ?
C12 C13 1.403(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.351(4) . ?
C13 H13 0.9300 . ?
C14 N1 1.366(3) . ?
C14 C16 1.496(3) . ?
C15 N3 1.456(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N5 1.457(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.345(3) . ?
C17 C18 1.372(4) . ?
C17 C20 1.483(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9300 . ?
C19 N4 1.336(3) . ?
C19 C21 1.495(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N5 1.348(3) . ?
C22 C23 1.366(4) . ?
C22 C27 1.492(4) . ?
C23 C24 1.390(4) . ?
C23 H23 0.9300 . ?
C24 N6 1.336(3) . ?
C24 C28 1.494(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N1 H1N1 0.85(3) . ?
N2 H1N2 0.91(3) . ?
N3 N4 1.358(3) . ?
N5 N6 1.363(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 C7 109.91(19) . . ?
C11 C1 C6 108.8(2) . . ?
C7 C1 C6 111.11(19) . . ?
C11 C1 C2 109.22(19) . . ?
C7 C1 C2 110.0(2) . . ?
C6 C1 C2 107.76(19) . . ?
C3 C2 C1 114.4(2) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 112.0(2) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 110.9(2) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 110.9(2) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C1 112.9(2) . . ?
C5 C6 H6A 109.0 . . ?
C1 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 N2 106.6(2) . . ?
C8 C7 C1 132.1(2) . . ?
N2 C7 C1 121.2(2) . . ?
C7 C8 C9 108.0(2) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C10 C9 C8 108.2(2) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
C9 C10 N2 107.1(2) . . ?
C9 C10 C15 130.4(2) . . ?
N2 C10 C15 122.5(2) . . ?
C12 C11 N1 106.5(2) . . ?
C12 C11 C1 131.5(2) . . ?
N1 C11 C1 122.0(2) . . ?
C11 C12 C13 108.0(2) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
C14 C13 C12 108.3(3) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
C13 C14 N1 106.7(2) . . ?
C13 C14 C16 131.3(3) . . ?
N1 C14 C16 121.9(2) . . ?
N3 C15 C10 110.9(2) . . ?
N3 C15 H15A 109.5 . . ?
C10 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
N5 C16 C14 111.8(2) . . ?
N5 C16 H16A 109.3 . . ?
C14 C16 H16A 109.3 . . ?
N5 C16 H16B 109.3 . . ?
C14 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
N3 C17 C18 105.6(3) . . ?
N3 C17 C20 123.3(3) . . ?
C18 C17 C20 131.1(3) . . ?
C17 C18 C19 106.8(3) . . ?
C17 C18 H18 126.6 . . ?
C19 C18 H18 126.6 . . ?
N4 C19 C18 110.3(3) . . ?
N4 C19 C21 120.4(3) . . ?
C18 C19 C21 129.3(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C23 106.0(3) . . ?
N5 C22 C27 123.9(3) . . ?
C23 C22 C27 130.1(3) . . ?
C22 C23 C24 106.5(3) . . ?
C22 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
N6 C24 C23 110.7(3) . . ?
N6 C24 C28 120.4(3) . . ?
C23 C24 C28 128.9(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 N1 C11 110.4(2) . . ?
C14 N1 H1N1 123.3(19) . . ?
C11 N1 H1N1 126.3(19) . . ?
C10 N2 C7 110.2(2) . . ?
C10 N2 H1N2 123.6(16) . . ?
C7 N2 H1N2 126.2(16) . . ?
C17 N3 N4 112.5(2) . . ?
C17 N3 C15 127.5(3) . . ?
N4 N3 C15 119.0(2) . . ?
C19 N4 N3 104.8(2) . . ?
C22 N5 N6 112.3(2) . . ?
C22 N5 C16 128.4(2) . . ?
N6 N5 C16 119.0(2) . . ?
C24 N6 N5 104.5(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
C11 C1 C2 C3 -169.9(2) . . . . ?
C7 C1 C2 C3 69.3(3) . . . . ?
C6 C1 C2 C3 -51.9(3) . . . . ?
C1 C2 C3 C4 52.9(3) . . . . ?
C2 C3 C4 C5 -53.3(3) . . . . ?
C3 C4 C5 C6 56.3(3) . . . . ?
C4 C5 C6 C1 -58.7(3) . . . . ?
C11 C1 C6 C5 173.1(2) . . . . ?
C7 C1 C6 C5 -65.8(3) . . . . ?
C2 C1 C6 C5 54.8(3) . . . . ?
C11 C1 C7 C8 -109.6(3) . . . . ?
C6 C1 C7 C8 130.0(3) . . . . ?
C2 C1 C7 C8 10.7(3) . . . . ?
C11 C1 C7 N2 65.5(3) . . . . ?
C6 C1 C7 N2 -54.9(3) . . . . ?
C2 C1 C7 N2 -174.17(19) . . . . ?
N2 C7 C8 C9 0.6(3) . . . . ?
C1 C7 C8 C9 176.2(2) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 N2 0.6(3) . . . . ?
C8 C9 C10 C15 -177.1(2) . . . . ?
C7 C1 C11 C12 -129.2(3) . . . . ?
C6 C1 C11 C12 -7.4(4) . . . . ?
C2 C1 C11 C12 110.0(3) . . . . ?
C7 C1 C11 N1 52.4(3) . . . . ?
C6 C1 C11 N1 174.2(2) . . . . ?
C2 C1 C11 N1 -68.4(3) . . . . ?
N1 C11 C12 C13 0.8(3) . . . . ?
C1 C11 C12 C13 -177.8(2) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 N1 0.3(3) . . . . ?
C12 C13 C14 C16 -176.7(3) . . . . ?
C9 C10 C15 N3 41.9(4) . . . . ?
N2 C10 C15 N3 -135.5(2) . . . . ?
C13 C14 C16 N5 62.0(4) . . . . ?
N1 C14 C16 N5 -114.5(3) . . . . ?
N3 C17 C18 C19 -0.7(3) . . . . ?
C20 C17 C18 C19 -179.5(3) . . . . ?
C17 C18 C19 N4 0.1(3) . . . . ?
C17 C18 C19 C21 179.4(3) . . . . ?
N5 C22 C23 C24 -0.7(3) . . . . ?
C27 C22 C23 C24 179.4(3) . . . . ?
C22 C23 C24 N6 0.6(3) . . . . ?
C22 C23 C24 C28 -177.8(3) . . . . ?
C13 C14 N1 C11 0.2(3) . . . . ?
C16 C14 N1 C11 177.5(2) . . . . ?
C12 C11 N1 C14 -0.7(3) . . . . ?
C1 C11 N1 C14 178.1(2) . . . . ?
C9 C10 N2 C7 -0.2(3) . . . . ?
C15 C10 N2 C7 177.7(2) . . . . ?
C8 C7 N2 C10 -0.2(3) . . . . ?
C1 C7 N2 C10 -176.4(2) . . . . ?
C18 C17 N3 N4 1.0(3) . . . . ?
C20 C17 N3 N4 180.0(3) . . . . ?
C18 C17 N3 C15 169.5(2) . . . . ?
C20 C17 N3 C15 -11.6(4) . . . . ?
C10 C15 N3 C17 -87.0(3) . . . . ?
C10 C15 N3 N4 80.8(3) . . . . ?
C18 C19 N4 N3 0.5(3) . . . . ?
C21 C19 N4 N3 -178.9(2) . . . . ?
C17 N3 N4 C19 -0.9(3) . . . . ?
C15 N3 N4 C19 -170.5(2) . . . . ?
C23 C22 N5 N6 0.6(3) . . . . ?
C27 C22 N5 N6 -179.5(2) . . . . ?
C23 C22 N5 C16 173.8(2) . . . . ?
C27 C22 N5 C16 -6.4(4) . . . . ?
C14 C16 N5 C22 -88.0(3) . . . . ?
C14 C16 N5 N6 84.7(3) . . . . ?
C23 C24 N6 N5 -0.2(3) . . . . ?
C28 C24 N6 N5 178.3(2) . . . . ?
C22 N5 N6 C24 -0.3(3) . . . . ?
C16 N5 N6 C24 -174.1(2) . . . . ?

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
N1 H1N1 N6 0.85(3) 2.22(3) 3.055(3) 168(2) 2_777
N2 H1N2 N4 0.91(3) 2.11(3) 3.017(3) 173(2) 2_677

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1046027'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H70 Ag2 B2 Cl2 F8 N12'
_chemical_formula_weight         1311.45

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.881(5)
_cell_length_b                   14.747(5)
_cell_length_c                   14.992(5)
_cell_angle_alpha                94.048(5)
_cell_angle_beta                 95.837(5)
_cell_angle_gamma                105.845(5)
_cell_volume                     2921.4(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35491
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9067
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35491
_diffrn_reflns_av_R_equivalents  0.1623
_diffrn_reflns_av_sigmaI/netI    0.1939
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10268
_reflns_number_gt                3780
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_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)+(0.0630P)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         10268
_refine_ls_number_parameters     717
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.019
_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 0.8280(6) 0.2286(6) -0.0020(7) 0.045(2) Uani 1 1 d . . .
C2 C 0.8655(7) 0.2654(6) 0.0834(7) 0.062(3) Uani 1 1 d . . .
H2 H 0.8281 0.2782 0.1283 0.075 Uiso 1 1 calc R . .
C3 C 0.9726(7) 0.2813(6) 0.0934(6) 0.060(3) Uani 1 1 d . . .
H3 H 1.0172 0.3054 0.1457 0.072 Uiso 1 1 calc R . .
C4 C 0.9967(7) 0.2546(6) 0.0120(6) 0.043(2) Uani 1 1 d . . .
C5 C 0.7239(6) 0.2099(7) -0.0487(7) 0.066(3) Uani 1 1 d . . .
H5A H 0.6847 0.2365 -0.0096 0.079 Uiso 1 1 calc R . .
H5B H 0.7268 0.2427 -0.1027 0.079 Uiso 1 1 calc R . .
C6 C 0.6119(8) 0.0654(10) -0.1520(6) 0.061(3) Uani 1 1 d . . .
C7 C 0.6094(8) 0.1174(9) -0.2351(7) 0.108(4) Uani 1 1 d . . .
H7A H 0.6529 0.1809 -0.2219 0.162 Uiso 1 1 calc R . .
H7B H 0.5416 0.1192 -0.2531 0.162 Uiso 1 1 calc R . .
H7C H 0.6321 0.0851 -0.2830 0.162 Uiso 1 1 calc R . .
C8 C 0.5657(8) -0.0231(9) -0.1364(7) 0.067(3) Uani 1 1 d . . .
H8 H 0.5209 -0.0690 -0.1780 0.080 Uiso 1 1 calc R . .
C9 C 0.5957(7) -0.0351(8) -0.0480(7) 0.053(3) Uani 1 1 d . . .
C10 C 0.5667(7) -0.1187(7) 0.0028(7) 0.074(3) Uani 1 1 d . . .
H10A H 0.6014 -0.1036 0.0630 0.111 Uiso 1 1 calc R . .
H10B H 0.5848 -0.1706 -0.0265 0.111 Uiso 1 1 calc R . .
H10C H 0.4952 -0.1361 0.0050 0.111 Uiso 1 1 calc R . .
C11 C 0.7899(7) 0.0842(6) 0.3280(6) 0.052(3) Uani 1 1 d . . .
C12 C 0.6863(7) 0.0930(7) 0.3297(6) 0.073(3) Uani 1 1 d . . .
H12A H 0.6538 0.0872 0.2691 0.109 Uiso 1 1 calc R . .
H12B H 0.6894 0.1537 0.3596 0.109 Uiso 1 1 calc R . .
H12C H 0.6485 0.0438 0.3616 0.109 Uiso 1 1 calc R . .
C13 C 0.8646(7) 0.0874(6) 0.3989(6) 0.056(3) Uani 1 1 d . . .
H13 H 0.8603 0.0960 0.4603 0.067 Uiso 1 1 calc R . .
C14 C 0.9453(7) 0.0753(6) 0.3595(6) 0.051(2) Uani 1 1 d . . .
C15 C 1.0477(7) 0.0739(7) 0.4018(7) 0.083(3) Uani 1 1 d . . .
H15A H 1.0873 0.0632 0.3554 0.124 Uiso 1 1 calc R . .
H15B H 1.0404 0.0240 0.4405 0.124 Uiso 1 1 calc R . .
H15C H 1.0807 0.1336 0.4364 0.124 Uiso 1 1 calc R . .
C16 C 0.9825(6) 0.0617(7) 0.1966(6) 0.058(3) Uani 1 1 d . . .
H16A H 1.0451 0.0513 0.2222 0.070 Uiso 1 1 calc R . .
H16B H 0.9993 0.1228 0.1728 0.070 Uiso 1 1 calc R . .
C17 C 0.9356(6) -0.0132(7) 0.1201(6) 0.043(2) Uani 1 1 d . . .
C18 C 0.8913(7) -0.0053(7) 0.0373(7) 0.053(3) Uani 1 1 d . . .
H18 H 0.8799 0.0494 0.0168 0.064 Uiso 1 1 calc R . .
C19 C 0.8658(6) -0.0952(7) -0.0120(6) 0.048(2) Uani 1 1 d . . .
H19 H 0.8328 -0.1102 -0.0706 0.057 Uiso 1 1 calc R . .
C20 C 0.8971(6) -0.1573(7) 0.0400(6) 0.042(2) Uani 1 1 d . . .
C21 C 0.9002(6) -0.2585(6) 0.0172(5) 0.038(2) Uani 1 1 d . . .
C22 C 0.8175(6) -0.3067(6) -0.0605(6) 0.055(3) Uani 1 1 d . . .
H22A H 0.8263 -0.3677 -0.0800 0.066 Uiso 1 1 calc R . .
H22B H 0.8264 -0.2685 -0.1108 0.066 Uiso 1 1 calc R . .
C23 C 0.7091(7) -0.3219(7) -0.0380(7) 0.079(3) Uani 1 1 d . . .
H23A H 0.6623 -0.3521 -0.0902 0.119 Uiso 1 1 calc R . .
H23B H 0.6987 -0.2618 -0.0202 0.119 Uiso 1 1 calc R . .
H23C H 0.6984 -0.3614 0.0103 0.119 Uiso 1 1 calc R . .
C24 C 0.8863(6) -0.3127(6) 0.1023(6) 0.052(2) Uani 1 1 d . . .
H24A H 0.9397 -0.2803 0.1500 0.062 Uiso 1 1 calc R . .
H24B H 0.8225 -0.3113 0.1227 0.062 Uiso 1 1 calc R . .
C25 C 0.8877(7) -0.4158(6) 0.0855(7) 0.076(3) Uani 1 1 d . . .
H25A H 0.8788 -0.4457 0.1401 0.114 Uiso 1 1 calc R . .
H25B H 0.9512 -0.4176 0.0667 0.114 Uiso 1 1 calc R . .
H25C H 0.8340 -0.4487 0.0393 0.114 Uiso 1 1 calc R . .
C26 C 1.4619(7) 0.7464(6) 0.5380(6) 0.050(2) Uani 1 1 d . . .
C27 C 1.4294(7) 0.7693(7) 0.4567(7) 0.063(3) Uani 1 1 d . . .
H27 H 1.4699 0.7992 0.4156 0.076 Uiso 1 1 calc R . .
C28 C 1.3222(7) 0.7393(6) 0.4457(7) 0.056(3) Uani 1 1 d . . .
H28 H 1.2803 0.7469 0.3960 0.068 Uiso 1 1 calc R . .
C29 C 1.2912(7) 0.6977(7) 0.5195(7) 0.056(3) Uani 1 1 d . . .
C30 C 1.1881(8) 0.6651(8) 0.5440(7) 0.075(3) Uani 1 1 d . . .
H30A H 1.1865 0.6963 0.6028 0.090 Uiso 1 1 calc R . .
H30B H 1.1427 0.6847 0.5009 0.090 Uiso 1 1 calc R . .
C31 C 1.1063(9) 0.5146(15) 0.6109(10) 0.104(5) Uani 1 1 d . . .
C32 C 1.0907(10) 0.5592(14) 0.6987(9) 0.194(10) Uani 1 1 d . . .
H32A H 1.1189 0.6266 0.7021 0.291 Uiso 1 1 calc R . .
H32B H 1.1234 0.5349 0.7473 0.291 Uiso 1 1 calc R . .
H32C H 1.0197 0.5446 0.7033 0.291 Uiso 1 1 calc R . .
C33 C 1.0775(10) 0.4229(14) 0.5807(15) 0.124(7) Uani 1 1 d . . .
H33 H 1.0448 0.3732 0.6115 0.149 Uiso 1 1 calc R . .
C34 C 1.1052(8) 0.4155(10) 0.4952(13) 0.096(5) Uani 1 1 d . . .
C35 C 1.0963(9) 0.3337(9) 0.4298(14) 0.194(10) Uani 1 1 d . . .
H35A H 1.1228 0.3554 0.3760 0.292 Uiso 1 1 calc R . .
H35B H 1.0265 0.2984 0.4153 0.292 Uiso 1 1 calc R . .
H35C H 1.1337 0.2937 0.4553 0.292 Uiso 1 1 calc R . .
C36 C 1.2564(7) 0.5693(6) 0.1610(7) 0.057(3) Uani 1 1 d . . .
C37 C 1.1479(7) 0.5688(7) 0.1474(7) 0.071(3) Uani 1 1 d . . .
H37A H 1.1208 0.5628 0.2038 0.107 Uiso 1 1 calc R . .
H37B H 1.1105 0.5163 0.1047 0.107 Uiso 1 1 calc R . .
H37C H 1.1429 0.6270 0.1250 0.107 Uiso 1 1 calc R . .
C38 C 1.3259(8) 0.5774(6) 0.0996(6) 0.058(3) Uani 1 1 d . . .
H38 H 1.3152 0.5839 0.0385 0.069 Uiso 1 1 calc R . .
C39 C 1.4134(9) 0.5736(7) 0.1480(8) 0.064(3) Uani 1 1 d . . .
C40 C 1.5128(8) 0.5798(8) 0.1146(7) 0.094(4) Uani 1 1 d . . .
H40A H 1.5607 0.5745 0.1634 0.141 Uiso 1 1 calc R . .
H40B H 1.5370 0.6396 0.0910 0.141 Uiso 1 1 calc R . .
H40C H 1.5046 0.5293 0.0679 0.141 Uiso 1 1 calc R . .
C41 C 1.4659(7) 0.5638(7) 0.3120(6) 0.061(3) Uani 1 1 d . . .
H41A H 1.4773 0.6231 0.3495 0.073 Uiso 1 1 calc R . .
H41B H 1.5300 0.5622 0.2924 0.073 Uiso 1 1 calc R . .
C42 C 1.4324(7) 0.4838(7) 0.3682(6) 0.052(3) Uani 1 1 d . . .
C43 C 1.3902(7) 0.4816(8) 0.4459(6) 0.063(3) Uani 1 1 d . . .
H43 H 1.3732 0.5314 0.4758 0.076 Uiso 1 1 calc R . .
C44 C 1.3768(6) 0.3909(8) 0.4731(6) 0.055(3) Uani 1 1 d . . .
H44 H 1.3472 0.3693 0.5234 0.066 Uiso 1 1 calc R . .
C45 C 1.4146(6) 0.3383(7) 0.4131(6) 0.048(2) Uani 1 1 d . . .
C46 C 1.4311(6) 0.2408(7) 0.4152(6) 0.048(2) Uani 1 1 d . . .
C47 C 1.4226(7) 0.1920(7) 0.3191(6) 0.063(3) Uani 1 1 d . . .
H47A H 1.4375 0.1317 0.3228 0.076 Uiso 1 1 calc R . .
H47B H 1.4725 0.2311 0.2866 0.076 Uiso 1 1 calc R . .
C48 C 1.3164(7) 0.1748(7) 0.2661(6) 0.081(3) Uani 1 1 d . . .
H48A H 1.3147 0.1442 0.2070 0.121 Uiso 1 1 calc R . .
H48B H 1.3020 0.2344 0.2608 0.121 Uiso 1 1 calc R . .
H48C H 1.2669 0.1352 0.2975 0.121 Uiso 1 1 calc R . .
C49 C 1.3565(7) 0.1818(7) 0.4717(6) 0.068(3) Uani 1 1 d . . .
H49A H 1.2895 0.1857 0.4503 0.082 Uiso 1 1 calc R . .
H49B H 1.3730 0.2108 0.5335 0.082 Uiso 1 1 calc R . .
C50 C 1.3520(9) 0.0762(8) 0.4719(8) 0.103(4) Uani 1 1 d . . .
H50A H 1.3028 0.0465 0.5092 0.154 Uiso 1 1 calc R . .
H50B H 1.4170 0.0708 0.4951 0.154 Uiso 1 1 calc R . .
H50C H 1.3335 0.0457 0.4114 0.154 Uiso 1 1 calc R . .
C51 C 0.7583(9) -0.1779(8) 0.2888(10) 0.126(5) Uani 1 1 d . . .
H51A H 0.7881 -0.1312 0.3400 0.151 Uiso 1 1 calc R . .
H51B H 0.7992 -0.1621 0.2403 0.151 Uiso 1 1 calc R . .
N1 N 0.9095(5) 0.2223(5) -0.0469(5) 0.0430(18) Uani 1 1 d . . .
H1 H 0.9057 0.2015 -0.1025 0.052 Uiso 1 1 calc R . .
N2 N 0.6710(5) 0.1091(6) -0.0742(6) 0.059(2) Uani 1 1 d . . .
N3 N 0.6584(5) 0.0476(6) -0.0087(5) 0.048(2) Uani 1 1 d . . .
N4 N 0.8241(6) 0.0729(5) 0.2488(5) 0.050(2) Uani 1 1 d . . .
N5 N 0.9194(6) 0.0660(5) 0.2700(5) 0.0493(19) Uani 1 1 d . . .
N6 N 0.9389(5) -0.1038(5) 0.1221(5) 0.0451(19) Uani 1 1 d . . .
H6 H 0.9636 -0.1256 0.1681 0.054 Uiso 1 1 calc R . .
N7 N 1.3767(5) 0.7026(5) 0.5755(5) 0.0473(19) Uani 1 1 d . . .
H7 H 1.3773 0.6812 0.6274 0.057 Uiso 1 1 calc R . .
N8 N 1.1506(6) 0.5629(8) 0.5465(6) 0.062(2) Uani 1 1 d . . .
N9 N 1.1495(5) 0.5030(6) 0.4719(6) 0.059(2) Uani 1 1 d . . .
N10 N 1.2982(6) 0.5608(5) 0.2434(5) 0.058(2) Uani 1 1 d . . .
N11 N 1.3956(6) 0.5629(5) 0.2332(5) 0.055(2) Uani 1 1 d . . .
N12 N 1.4495(5) 0.3986(6) 0.3493(5) 0.050(2) Uani 1 1 d . . .
H12 H 1.4780 0.3841 0.3041 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.6393(4) -0.1719(3) 0.2552(3) 0.1531(16) Uani 1 1 d . . .
Cl2 Cl 0.7610(3) -0.2872(3) 0.3180(3) 0.1449(16) Uani 1 1 d . . .
Ag1 Ag 1.23665(6) 0.54547(6) 0.36580(5) 0.0770(3) Uani 1 1 d . . .
Ag2 Ag 0.75375(6) 0.07008(6) 0.11585(5) 0.0679(3) Uani 1 1 d . . .
B1 B 1.6239(8) 0.3541(9) 0.1783(9) 0.095(5) Uani 1 1 d D . .
B2 B 1.1020(8) -0.1663(8) 0.3123(8) 0.082(5) Uani 1 1 d D . .
F1 F 1.530(2) 0.347(4) 0.201(5) 0.145(4) Uani 0.123(9) 1 d PD A 1
F2 F 1.660(4) 0.443(2) 0.157(6) 0.135(4) Uani 0.123(9) 1 d PD A 1
F3 F 1.678(3) 0.445(2) 0.204(5) 0.169(5) Uani 0.123(9) 1 d PD A 1
F4 F 1.611(5) 0.298(5) 0.101(3) 0.180(5) Uani 0.123(9) 1 d PD A 1
F1' F 1.5262(6) 0.3460(7) 0.1614(6) 0.145(4) Uani 0.877(9) 1 d PD A 2
F2' F 1.6782(7) 0.3967(8) 0.1181(6) 0.135(4) Uani 0.877(9) 1 d PD A 2
F3' F 1.6511(7) 0.3949(9) 0.2626(5) 0.169(5) Uani 0.877(9) 1 d PD A 2
F4' F 1.6416(7) 0.2701(8) 0.1898(9) 0.180(5) Uani 0.877(9) 1 d PD A 2
F6 F 1.1670(6) -0.1169(7) 0.3793(5) 0.105(3) Uani 0.820(8) 1 d PD B 1
F7 F 1.0947(8) -0.2596(7) 0.3102(11) 0.194(7) Uani 0.820(8) 1 d PD B 1
F8 F 1.1358(7) -0.1465(12) 0.2329(6) 0.181(6) Uani 0.820(8) 1 d PD B 1
F6' F 1.111(2) -0.204(3) 0.3921(17) 0.105(3) Uani 0.180(8) 1 d PD B 2
F7' F 1.111(3) -0.228(5) 0.247(4) 0.194(7) Uani 0.180(8) 1 d PD B 2
F8' F 1.1674(16) -0.085(2) 0.296(3) 0.181(6) Uani 0.180(8) 1 d PD B 2
F5 F 1.0096(5) -0.1535(5) 0.3045(5) 0.131(3) Uani 1 1 d D B .


_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 1.348(11) . ?
C1 N1 1.394(10) . ?
C1 C5 1.485(11) . ?
C2 C3 1.431(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(11) . ?
C3 H3 0.9300 . ?
C4 N1 1.371(9) . ?
C4 C21 1.526(11) 2_755 ?
C5 N2 1.471(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C8 1.337(13) . ?
C6 N2 1.364(11) . ?
C6 C7 1.510(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.387(12) . ?
C8 H8 0.9300 . ?
C9 N3 1.344(11) . ?
C9 C10 1.478(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N4 1.339(10) . ?
C11 C13 1.396(11) . ?
C11 C12 1.482(12) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.364(11) . ?
C13 H13 0.9300 . ?
C14 N5 1.341(10) . ?
C14 C15 1.502(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N5 1.483(10) . ?
C16 C17 1.495(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N6 1.352(10) . ?
C17 C18 1.355(11) . ?
C18 C19 1.408(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(11) . ?
C19 H19 0.9300 . ?
C20 N6 1.393(10) . ?
C20 C21 1.521(11) . ?
C21 C4 1.526(11) 2_755 ?
C21 C22 1.531(11) . ?
C21 C24 1.553(11) . ?
C22 C23 1.535(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.529(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.353(11) . ?
C26 N7 1.380(10) . ?
C26 C46 1.533(12) 2_866 ?
C27 C28 1.420(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.356(12) . ?
C28 H28 0.9300 . ?
C29 N7 1.363(10) . ?
C29 C30 1.473(12) . ?
C30 N8 1.458(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C33 1.332(19) . ?
C31 N8 1.339(14) . ?
C31 C32 1.49(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.381(19) . ?
C33 H33 0.9300 . ?
C34 N9 1.356(14) . ?
C34 C35 1.470(19) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 N10 1.340(11) . ?
C36 C38 1.388(12) . ?
C36 C37 1.496(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.366(13) . ?
C38 H38 0.9300 . ?
C39 N11 1.338(11) . ?
C39 C40 1.498(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N11 1.450(10) . ?
C41 C42 1.496(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.356(12) . ?
C42 N12 1.358(10) . ?
C43 C44 1.396(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(11) . ?
C44 H44 0.9300 . ?
C45 N12 1.385(10) . ?
C45 C46 1.518(12) . ?
C46 C49 1.528(11) . ?
C46 C26 1.533(11) 2_866 ?
C46 C47 1.543(11) . ?
C47 C48 1.548(11) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.542(13) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 Cl1 1.705(13) . ?
C51 Cl2 1.709(12) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
N1 H1 0.8600 . ?
N2 N3 1.375(9) . ?
N3 Ag2 2.126(7) . ?
N4 N5 1.360(9) . ?
N4 Ag2 2.121(7) . ?
N6 H6 0.8600 . ?
N7 H7 0.8600 . ?
N8 N9 1.373(10) . ?
N9 Ag1 2.122(8) . ?
N10 N11 1.368(9) . ?
N10 Ag1 2.102(8) . ?
N12 H12 0.8600 . ?
B1 F2' 1.318(11) . ?
B1 F1' 1.325(10) . ?
B1 F2 1.348(16) . ?
B1 F4' 1.345(11) . ?
B1 F3 1.350(16) . ?
B1 F1 1.356(16) . ?
B1 F3' 1.331(12) . ?
B1 F4 1.344(16) . ?
B2 F6 1.306(10) . ?
B2 F7' 1.319(16) . ?
B2 F7 1.350(11) . ?
B2 F8 1.345(11) . ?
B2 F8' 1.343(16) . ?
B2 F5 1.340(9) . ?
B2 F6' 1.364(15) . ?
F2 F3 0.72(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
C2 C1 N1 107.2(8) . . ?
C2 C1 C5 129.3(9) . . ?
N1 C1 C5 123.0(9) . . ?
C1 C2 C3 108.5(9) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
C4 C3 C2 106.9(8) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C3 C4 N1 108.4(8) . . ?
C3 C4 C21 129.7(8) . 2_755 ?
N1 C4 C21 121.9(8) . 2_755 ?
N2 C5 C1 114.5(8) . . ?
N2 C5 H5A 108.6 . . ?
C1 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
C1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C8 C6 N2 107.1(9) . . ?
C8 C6 C7 132.2(11) . . ?
N2 C6 C7 120.7(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 108.6(10) . . ?
C6 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
N3 C9 C8 108.2(10) . . ?
N3 C9 C10 121.4(9) . . ?
C8 C9 C10 130.4(11) . . ?
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 . . ?
N4 C11 C13 110.2(8) . . ?
N4 C11 C12 119.6(9) . . ?
C13 C11 C12 130.2(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 105.8(8) . . ?
C14 C13 H13 127.1 . . ?
C11 C13 H13 127.1 . . ?
N5 C14 C13 107.4(8) . . ?
N5 C14 C15 122.6(9) . . ?
C13 C14 C15 130.0(9) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 115.5(7) . . ?
N5 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
N5 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
N6 C17 C18 107.6(8) . . ?
N6 C17 C16 122.6(9) . . ?
C18 C17 C16 129.6(9) . . ?
C17 C18 C19 107.4(9) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
C20 C19 C18 109.3(8) . . ?
C20 C19 H19 125.4 . . ?
C18 C19 H19 125.4 . . ?
C19 C20 N6 104.4(8) . . ?
C19 C20 C21 131.3(8) . . ?
N6 C20 C21 124.0(8) . . ?
C20 C21 C4 107.9(6) . 2_755 ?
C20 C21 C22 109.4(7) . . ?
C4 C21 C22 109.4(7) 2_755 . ?
C20 C21 C24 109.3(7) . . ?
C4 C21 C24 109.5(6) 2_755 . ?
C22 C21 C24 111.2(7) . . ?
C21 C22 C23 114.9(7) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C21 113.0(7) . . ?
C25 C24 H24A 109.0 . . ?
C21 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C21 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N7 106.4(8) . . ?
C27 C26 C46 131.0(9) . 2_866 ?
N7 C26 C46 122.6(8) . 2_866 ?
C26 C27 C28 107.6(9) . . ?
C26 C27 H27 126.2 . . ?
C28 C27 H27 126.2 . . ?
C29 C28 C27 108.6(8) . . ?
C29 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
C28 C29 N7 106.2(8) . . ?
C28 C29 C30 128.8(9) . . ?
N7 C29 C30 124.5(10) . . ?
N8 C30 C29 114.5(8) . . ?
N8 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
N8 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C33 C31 N8 107.9(16) . . ?
C33 C31 C32 127.7(18) . . ?
N8 C31 C32 124.4(18) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C34 107.2(15) . . ?
C31 C33 H33 126.4 . . ?
C34 C33 H33 126.4 . . ?
N9 C34 C33 109.8(14) . . ?
N9 C34 C35 117.7(16) . . ?
C33 C34 C35 132.5(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N10 C36 C38 110.9(9) . . ?
N10 C36 C37 119.1(9) . . ?
C38 C36 C37 130.0(10) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C36 105.5(9) . . ?
C39 C38 H38 127.3 . . ?
C36 C38 H38 127.3 . . ?
N11 C39 C38 107.8(9) . . ?
N11 C39 C40 124.5(10) . . ?
C38 C39 C40 127.7(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N11 C41 C42 114.8(8) . . ?
N11 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
N11 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C43 C42 N12 108.1(9) . . ?
C43 C42 C41 130.0(10) . . ?
N12 C42 C41 121.7(9) . . ?
C42 C43 C44 107.4(9) . . ?
C42 C43 H43 126.3 . . ?
C44 C43 H43 126.3 . . ?
C45 C44 C43 109.0(9) . . ?
C45 C44 H44 125.5 . . ?
C43 C44 H44 125.5 . . ?
C44 C45 N12 105.1(8) . . ?
C44 C45 C46 131.6(9) . . ?
N12 C45 C46 122.9(8) . . ?
C45 C46 C49 109.1(7) . . ?
C45 C46 C26 107.7(7) . 2_866 ?
C49 C46 C26 108.0(8) . 2_866 ?
C45 C46 C47 111.3(7) . . ?
C49 C46 C47 112.2(8) . . ?
C26 C46 C47 108.3(7) 2_866 . ?
C46 C47 C48 112.4(7) . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 C50 116.8(9) . . ?
C46 C49 H49A 108.1 . . ?
C50 C49 H49A 108.1 . . ?
C46 C49 H49B 108.1 . . ?
C50 C49 H49B 108.1 . . ?
H49A C49 H49B 107.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cl1 C51 Cl2 113.0(6) . . ?
Cl1 C51 H51A 109.0 . . ?
Cl2 C51 H51A 109.0 . . ?
Cl1 C51 H51B 109.0 . . ?
Cl2 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C4 N1 C1 109.1(7) . . ?
C4 N1 H1 125.4 . . ?
C1 N1 H1 125.4 . . ?
C6 N2 N3 109.3(8) . . ?
C6 N2 C5 129.8(10) . . ?
N3 N2 C5 119.5(8) . . ?
C9 N3 N2 106.7(8) . . ?
C9 N3 Ag2 127.0(7) . . ?
N2 N3 Ag2 124.2(6) . . ?
C11 N4 N5 105.3(7) . . ?
C11 N4 Ag2 129.9(7) . . ?
N5 N4 Ag2 124.8(6) . . ?
C14 N5 N4 111.3(7) . . ?
C14 N5 C16 129.3(8) . . ?
N4 N5 C16 118.9(7) . . ?
C17 N6 C20 111.3(7) . . ?
C17 N6 H6 124.4 . . ?
C20 N6 H6 124.4 . . ?
C29 N7 C26 111.2(8) . . ?
C29 N7 H7 124.4 . . ?
C26 N7 H7 124.4 . . ?
C31 N8 N9 110.9(12) . . ?
C31 N8 C30 129.2(13) . . ?
N9 N8 C30 119.6(8) . . ?
C34 N9 N8 104.1(10) . . ?
C34 N9 Ag1 130.8(10) . . ?
N8 N9 Ag1 123.1(7) . . ?
C36 N10 N11 104.8(7) . . ?
C36 N10 Ag1 130.8(7) . . ?
N11 N10 Ag1 124.4(6) . . ?
C39 N11 N10 111.0(8) . . ?
C39 N11 C41 129.1(9) . . ?
N10 N11 C41 119.5(8) . . ?
C42 N12 C45 110.3(8) . . ?
C42 N12 H12 124.8 . . ?
C45 N12 H12 124.8 . . ?
N10 Ag1 N9 166.8(3) . . ?
N4 Ag2 N3 168.6(3) . . ?
F2' B1 F1' 114.1(10) . . ?
F2' B1 F2 43(3) . . ?
F1' B1 F2 99(3) . . ?
F2' B1 F4' 110.2(11) . . ?
F1' B1 F4' 112.0(11) . . ?
F2 B1 F4' 147(2) . . ?
F2' B1 F3 65(3) . . ?
F1' B1 F3 112(3) . . ?
F2 B1 F3 31(5) . . ?
F4' B1 F3 133(3) . . ?
F2' B1 F1 136(4) . . ?
F1' B1 F1 25(3) . . ?
F2 B1 F1 106.3(18) . . ?
F4' B1 F1 106(3) . . ?
F3 B1 F1 105.9(18) . . ?
F2' B1 F3' 115.2(11) . . ?
F1' B1 F3' 105.2(10) . . ?
F2 B1 F3' 83(4) . . ?
F4' B1 F3' 99.1(11) . . ?
F3 B1 F3' 53(3) . . ?
F1 B1 F3' 82(3) . . ?
F2' B1 F4 68(3) . . ?
F1' B1 F4 86(3) . . ?
F2 B1 F4 106(5) . . ?
F4' B1 F4 67(3) . . ?
F3 B1 F4 133(4) . . ?
F1 B1 F4 105.9(18) . . ?
F3' B1 F4 165(3) . . ?
F6 B2 F7' 131.3(18) . . ?
F6 B2 F7 111.7(11) . . ?
F7' B2 F7 49(3) . . ?
F6 B2 F8 110.8(10) . . ?
F7' B2 F8 53(3) . . ?
F7 B2 F8 101.2(11) . . ?
F6 B2 F8' 62(2) . . ?
F7' B2 F8' 103(4) . . ?
F7 B2 F8' 139.1(19) . . ?
F8 B2 F8' 53.7(19) . . ?
F6 B2 F5 117.0(9) . . ?
F7' B2 F5 111.7(16) . . ?
F7 B2 F5 110.0(9) . . ?
F8 B2 F5 104.9(9) . . ?
F8' B2 F5 107.8(14) . . ?
F6 B2 F6' 60.7(18) . . ?
F7' B2 F6' 108(4) . . ?
F7 B2 F6' 61.5(18) . . ?
F8 B2 F6' 149.5(16) . . ?
F8' B2 F6' 122(3) . . ?
F5 B2 F6' 104.7(12) . . ?
F3 F2 B1 75(3) . . ?
F2 F3 B1 74(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
N1 C1 C2 C3 -1.0(10) . . . . ?
C5 C1 C2 C3 -172.3(9) . . . . ?
C1 C2 C3 C4 1.0(11) . . . . ?
C2 C3 C4 N1 -0.6(10) . . . . ?
C2 C3 C4 C21 178.2(8) . . . 2_755 ?
C2 C1 C5 N2 -114.3(11) . . . . ?
N1 C1 C5 N2 75.6(11) . . . . ?
N2 C6 C8 C9 0.3(11) . . . . ?
C7 C6 C8 C9 179.1(9) . . . . ?
C6 C8 C9 N3 1.7(10) . . . . ?
C6 C8 C9 C10 179.7(9) . . . . ?
N4 C11 C13 C14 -1.4(11) . . . . ?
C12 C11 C13 C14 179.9(9) . . . . ?
C11 C13 C14 N5 0.3(10) . . . . ?
C11 C13 C14 C15 178.9(9) . . . . ?
N5 C16 C17 N6 -84.3(10) . . . . ?
N5 C16 C17 C18 101.4(11) . . . . ?
N6 C17 C18 C19 0.8(9) . . . . ?
C16 C17 C18 C19 175.8(8) . . . . ?
C17 C18 C19 C20 -1.7(10) . . . . ?
C18 C19 C20 N6 1.8(9) . . . . ?
C18 C19 C20 C21 -171.8(8) . . . . ?
C19 C20 C21 C4 91.1(10) . . . 2_755 ?
N6 C20 C21 C4 -81.4(9) . . . 2_755 ?
C19 C20 C21 C22 -27.8(12) . . . . ?
N6 C20 C21 C22 159.6(7) . . . . ?
C19 C20 C21 C24 -149.9(9) . . . . ?
N6 C20 C21 C24 37.5(10) . . . . ?
C20 C21 C22 C23 -66.2(9) . . . . ?
C4 C21 C22 C23 175.7(7) 2_755 . . . ?
C24 C21 C22 C23 54.7(10) . . . . ?
C20 C21 C24 C25 179.7(7) . . . . ?
C4 C21 C24 C25 -62.3(9) 2_755 . . . ?
C22 C21 C24 C25 58.7(9) . . . . ?
N7 C26 C27 C28 0.5(10) . . . . ?
C46 C26 C27 C28 178.5(9) 2_866 . . . ?
C26 C27 C28 C29 -0.8(11) . . . . ?
C27 C28 C29 N7 0.7(10) . . . . ?
C27 C28 C29 C30 172.6(10) . . . . ?
C28 C29 C30 N8 115.0(12) . . . . ?
N7 C29 C30 N8 -74.5(12) . . . . ?
N8 C31 C33 C34 0.0(16) . . . . ?
C32 C31 C33 C34 178.1(11) . . . . ?
C31 C33 C34 N9 -1.2(16) . . . . ?
C31 C33 C34 C35 178.0(13) . . . . ?
N10 C36 C38 C39 -0.1(11) . . . . ?
C37 C36 C38 C39 -180.0(9) . . . . ?
C36 C38 C39 N11 0.7(11) . . . . ?
C36 C38 C39 C40 -179.6(10) . . . . ?
N11 C41 C42 C43 -100.2(12) . . . . ?
N11 C41 C42 N12 85.6(10) . . . . ?
N12 C42 C43 C44 -2.8(10) . . . . ?
C41 C42 C43 C44 -177.6(9) . . . . ?
C42 C43 C44 C45 2.2(11) . . . . ?
C43 C44 C45 N12 -0.7(10) . . . . ?
C43 C44 C45 C46 171.9(8) . . . . ?
C44 C45 C46 C49 26.7(13) . . . . ?
N12 C45 C46 C49 -161.8(8) . . . . ?
C44 C45 C46 C26 -90.4(11) . . . 2_866 ?
N12 C45 C46 C26 81.1(10) . . . 2_866 ?
C44 C45 C46 C47 151.0(9) . . . . ?
N12 C45 C46 C47 -37.5(11) . . . . ?
C45 C46 C47 C48 -62.2(10) . . . . ?
C49 C46 C47 C48 60.3(11) . . . . ?
C26 C46 C47 C48 179.5(8) 2_866 . . . ?
C45 C46 C49 C50 172.4(8) . . . . ?
C26 C46 C49 C50 -70.8(10) 2_866 . . . ?
C47 C46 C49 C50 48.6(11) . . . . ?
C3 C4 N1 C1 0.0(9) . . . . ?
C21 C4 N1 C1 -178.9(7) 2_755 . . . ?
C2 C1 N1 C4 0.6(9) . . . . ?
C5 C1 N1 C4 172.6(8) . . . . ?
C8 C6 N2 N3 -2.1(10) . . . . ?
C7 C6 N2 N3 178.9(8) . . . . ?
C8 C6 N2 C5 -168.2(9) . . . . ?
C7 C6 N2 C5 12.9(14) . . . . ?
C1 C5 N2 C6 -137.5(9) . . . . ?
C1 C5 N2 N3 57.7(11) . . . . ?
C8 C9 N3 N2 -3.0(9) . . . . ?
C10 C9 N3 N2 178.9(7) . . . . ?
C8 C9 N3 Ag2 -166.5(6) . . . . ?
C10 C9 N3 Ag2 15.4(11) . . . . ?
C6 N2 N3 C9 3.2(9) . . . . ?
C5 N2 N3 C9 170.9(7) . . . . ?
C6 N2 N3 Ag2 167.3(6) . . . . ?
C5 N2 N3 Ag2 -25.0(10) . . . . ?
C13 C11 N4 N5 1.8(10) . . . . ?
C12 C11 N4 N5 -179.3(8) . . . . ?
C13 C11 N4 Ag2 -176.2(6) . . . . ?
C12 C11 N4 Ag2 2.7(13) . . . . ?
C13 C14 N5 N4 0.8(10) . . . . ?
C15 C14 N5 N4 -177.9(8) . . . . ?
C13 C14 N5 C16 172.7(8) . . . . ?
C15 C14 N5 C16 -6.0(14) . . . . ?
C11 N4 N5 C14 -1.6(9) . . . . ?
Ag2 N4 N5 C14 176.5(6) . . . . ?
C11 N4 N5 C16 -174.4(7) . . . . ?
Ag2 N4 N5 C16 3.7(10) . . . . ?
C17 C16 N5 C14 135.5(9) . . . . ?
C17 C16 N5 N4 -53.1(11) . . . . ?
C18 C17 N6 C20 0.3(9) . . . . ?
C16 C17 N6 C20 -175.1(7) . . . . ?
C19 C20 N6 C17 -1.4(9) . . . . ?
C21 C20 N6 C17 172.9(7) . . . . ?
C28 C29 N7 C26 -0.4(10) . . . . ?
C30 C29 N7 C26 -172.7(9) . . . . ?
C27 C26 N7 C29 -0.1(10) . . . . ?
C46 C26 N7 C29 -178.3(8) 2_866 . . . ?
C33 C31 N8 N9 1.2(14) . . . . ?
C32 C31 N8 N9 -177.0(10) . . . . ?
C33 C31 N8 C30 175.0(10) . . . . ?
C32 C31 N8 C30 -3.1(17) . . . . ?
C29 C30 N8 C31 131.0(11) . . . . ?
C29 C30 N8 N9 -55.6(11) . . . . ?
C33 C34 N9 N8 1.8(12) . . . . ?
C35 C34 N9 N8 -177.5(9) . . . . ?
C33 C34 N9 Ag1 165.6(8) . . . . ?
C35 C34 N9 Ag1 -13.8(15) . . . . ?
C31 N8 N9 C34 -1.8(10) . . . . ?
C30 N8 N9 C34 -176.4(8) . . . . ?
C31 N8 N9 Ag1 -167.2(7) . . . . ?
C30 N8 N9 Ag1 18.3(10) . . . . ?
C38 C36 N10 N11 -0.5(10) . . . . ?
C37 C36 N10 N11 179.4(8) . . . . ?
C38 C36 N10 Ag1 -179.7(6) . . . . ?
C37 C36 N10 Ag1 0.2(13) . . . . ?
C38 C39 N11 N10 -1.0(11) . . . . ?
C40 C39 N11 N10 179.2(9) . . . . ?
C38 C39 N11 C41 -173.7(9) . . . . ?
C40 C39 N11 C41 6.5(16) . . . . ?
C36 N10 N11 C39 0.9(10) . . . . ?
Ag1 N10 N11 C39 -179.8(6) . . . . ?
C36 N10 N11 C41 174.4(8) . . . . ?
Ag1 N10 N11 C41 -6.3(11) . . . . ?
C42 C41 N11 C39 -132.2(10) . . . . ?
C42 C41 N11 N10 55.6(11) . . . . ?
C43 C42 N12 C45 2.4(10) . . . . ?
C41 C42 N12 C45 177.7(7) . . . . ?
C44 C45 N12 C42 -1.0(9) . . . . ?
C46 C45 N12 C42 -174.4(8) . . . . ?
C36 N10 Ag1 N9 55.0(17) . . . . ?
N11 N10 Ag1 N9 -124.2(13) . . . . ?
C34 N9 Ag1 N10 40.5(18) . . . . ?
N8 N9 Ag1 N10 -158.3(11) . . . . ?
C11 N4 Ag2 N3 -49.4(18) . . . . ?
N5 N4 Ag2 N3 132.9(13) . . . . ?
C9 N3 Ag2 N4 -39.5(18) . . . . ?
N2 N3 Ag2 N4 159.7(12) . . . . ?
F2' B1 F2 F3 -125(6) . . . . ?
F1' B1 F2 F3 118(5) . . . . ?
F4' B1 F2 F3 -82(8) . . . . ?
F1 B1 F2 F3 94(3) . . . . ?
F3' B1 F2 F3 14(5) . . . . ?
F4 B1 F2 F3 -154(4) . . . . ?
F2' B1 F3 F2 38(4) . . . . ?
F1' B1 F3 F2 -69(5) . . . . ?
F4' B1 F3 F2 133(5) . . . . ?
F1 B1 F3 F2 -95(3) . . . . ?
F3' B1 F3 F2 -163(6) . . . . ?
F4 B1 F3 F2 35(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1046028'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H68 Ag2 B2 F8 N12'
_chemical_formula_weight         1250.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.5254(18)
_cell_length_b                   12.5882(18)
_cell_length_c                   19.034(3)
_cell_angle_alpha                86.019(5)
_cell_angle_beta                 89.755(5)
_cell_angle_gamma                65.575(4)
_cell_volume                     2725.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    32876
_cell_measurement_theta_min      1.07
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32876
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9541
_reflns_number_gt                5044
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_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)+(0.0946P)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         9541
_refine_ls_number_parameters     707
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.012
_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 0.6523(7) 0.1793(9) 0.7004(4) 0.076(3) Uani 1 1 d . . .
H1A H 0.6433 0.2521 0.7179 0.114 Uiso 1 1 calc R . .
H1B H 0.6829 0.1740 0.6539 0.114 Uiso 1 1 calc R . .
H1C H 0.7054 0.1156 0.7310 0.114 Uiso 1 1 calc R . .
C2 C 0.5341(7) 0.1731(8) 0.6981(4) 0.054(2) Uani 1 1 d . . .
C3 C 0.5051(7) 0.0890(7) 0.6766(4) 0.057(2) Uani 1 1 d . . .
H3 H 0.5555 0.0175 0.6609 0.069 Uiso 1 1 calc R . .
C4 C 0.3821(7) 0.1315(7) 0.6829(4) 0.0481(19) Uani 1 1 d . . .
C5 C 0.3021(8) 0.0758(7) 0.6668(4) 0.069(3) Uani 1 1 d . . .
H5A H 0.2229 0.1278 0.6762 0.104 Uiso 1 1 calc R . .
H5B H 0.3239 0.0041 0.6958 0.104 Uiso 1 1 calc R . .
H5C H 0.3077 0.0595 0.6181 0.104 Uiso 1 1 calc R . .
C6 C 0.4149(7) 0.3755(7) 0.7422(4) 0.0482(19) Uani 1 1 d . . .
H6A H 0.3840 0.4360 0.7040 0.058 Uiso 1 1 calc R . .
H6B H 0.4894 0.3731 0.7580 0.058 Uiso 1 1 calc R . .
C7 C 0.3314(6) 0.4053(6) 0.8017(3) 0.0416(17) Uani 1 1 d . . .
C8 C 0.2168(6) 0.4876(6) 0.8059(4) 0.0447(18) Uani 1 1 d . . .
H8 H 0.1722 0.5421 0.7702 0.054 Uiso 1 1 calc R . .
C9 C 0.1806(6) 0.4725(6) 0.8756(3) 0.0419(17) Uani 1 1 d . . .
H9 H 0.1079 0.5171 0.8937 0.050 Uiso 1 1 calc R . .
C10 C 0.2694(6) 0.3825(6) 0.9112(3) 0.0372(16) Uani 1 1 d . . .
C11 C 0.2847(6) 0.3318(6) 0.9866(3) 0.0420(17) Uani 1 1 d . . .
C12 C 0.3471(6) 0.1955(6) 0.9888(4) 0.0442(18) Uani 1 1 d . . .
H12A H 0.4191 0.1726 0.9630 0.053 Uiso 1 1 calc R . .
H12B H 0.3674 0.1640 1.0373 0.053 Uiso 1 1 calc R . .
C13 C 0.2673(7) 0.1432(7) 0.9563(4) 0.054(2) Uani 1 1 d . . .
H13A H 0.2530 0.1689 0.9066 0.064 Uiso 1 1 calc R . .
H13B H 0.3074 0.0585 0.9602 0.064 Uiso 1 1 calc R . .
C14 C 0.1541(7) 0.1791(7) 0.9918(4) 0.059(2) Uani 1 1 d . . .
H14A H 0.1677 0.1480 1.0406 0.071 Uiso 1 1 calc R . .
H14B H 0.1060 0.1468 0.9692 0.071 Uiso 1 1 calc R . .
C15 C 0.0895(7) 0.3106(7) 0.9889(4) 0.055(2) Uani 1 1 d . . .
H15A H 0.0695 0.3413 0.9403 0.066 Uiso 1 1 calc R . .
H15B H 0.0172 0.3316 1.0143 0.066 Uiso 1 1 calc R . .
C16 C 0.1638(7) 0.3646(6) 1.0209(4) 0.050(2) Uani 1 1 d . . .
H16A H 0.1763 0.3400 1.0707 0.060 Uiso 1 1 calc R . .
H16B H 0.1211 0.4491 1.0165 0.060 Uiso 1 1 calc R . .
C17 C 0.3566(7) 0.3779(6) 1.0291(3) 0.0467(19) Uani 1 1 d . . .
C18 C 0.3180(8) 0.4772(7) 1.0667(4) 0.061(2) Uani 1 1 d . . .
H18 H 0.2408 0.5292 1.0731 0.074 Uiso 1 1 calc R . .
C19 C 0.4216(9) 0.4829(8) 1.0935(4) 0.065(3) Uani 1 1 d . . .
H19 H 0.4236 0.5403 1.1210 0.078 Uiso 1 1 calc R . .
C20 C 0.5159(9) 0.3915(8) 1.0725(4) 0.060(2) Uani 1 1 d . . .
C21 C 0.6456(8) 0.3644(8) 1.0804(4) 0.072(3) Uani 1 1 d . . .
H21A H 0.6836 0.3349 1.0370 0.086 Uiso 1 1 calc R . .
H21B H 0.6531 0.4369 1.0867 0.086 Uiso 1 1 calc R . .
C22 C 0.8858(9) 0.1553(11) 1.0755(5) 0.116(4) Uani 1 1 d . . .
H22A H 0.8403 0.1997 1.0346 0.174 Uiso 1 1 calc R . .
H22B H 0.9040 0.0739 1.0722 0.174 Uiso 1 1 calc R . .
H22C H 0.9573 0.1659 1.0781 0.174 Uiso 1 1 calc R . .
C23 C 0.8173(8) 0.1963(10) 1.1400(5) 0.070(3) Uani 1 1 d . . .
C24 C 0.8457(8) 0.1587(9) 1.2083(5) 0.078(3) Uani 1 1 d . . .
H24 H 0.9156 0.0991 1.2258 0.094 Uiso 1 1 calc R . .
C25 C 0.7508(7) 0.2260(8) 1.2479(4) 0.057(2) Uani 1 1 d . . .
C26 C 0.7401(9) 0.2219(10) 1.3243(4) 0.089(3) Uani 1 1 d . . .
H26A H 0.6640 0.2778 1.3363 0.134 Uiso 1 1 calc R . .
H26B H 0.7994 0.2403 1.3453 0.134 Uiso 1 1 calc R . .
H26C H 0.7500 0.1449 1.3417 0.134 Uiso 1 1 calc R . .
C27 C 0.0100(10) 0.2147(11) 0.8202(5) 0.117(4) Uani 1 1 d . . .
H27A H 0.0373 0.2705 0.8352 0.175 Uiso 1 1 calc R . .
H27B H 0.0693 0.1370 0.8305 0.175 Uiso 1 1 calc R . .
H27C H -0.0600 0.2232 0.8446 0.175 Uiso 1 1 calc R . .
C28 C -0.0160(7) 0.2354(8) 0.7429(4) 0.064(2) Uani 1 1 d . . .
C29 C -0.0560(7) 0.1768(8) 0.6990(5) 0.069(3) Uani 1 1 d . . .
H29 H -0.0760 0.1151 0.7127 0.083 Uiso 1 1 calc R . .
C30 C -0.0614(7) 0.2244(8) 0.6326(5) 0.065(2) Uani 1 1 d . . .
C31 C -0.0994(8) 0.2006(10) 0.5632(5) 0.086(3) Uani 1 1 d . . .
H31A H -0.0898 0.2522 0.5267 0.130 Uiso 1 1 calc R . .
H31B H -0.1804 0.2133 0.5648 0.130 Uiso 1 1 calc R . .
H31C H -0.0524 0.1209 0.5536 0.130 Uiso 1 1 calc R . .
C32 C -0.0256(6) 0.4008(7) 0.5833(4) 0.052(2) Uani 1 1 d . . .
H32A H -0.0886 0.4739 0.5947 0.063 Uiso 1 1 calc R . .
H32B H -0.0456 0.3815 0.5382 0.063 Uiso 1 1 calc R . .
C33 C 0.0862(6) 0.4190(6) 0.5761(3) 0.0440(18) Uani 1 1 d . . .
C34 C 0.1136(6) 0.5047(6) 0.5982(4) 0.0461(19) Uani 1 1 d . . .
H34 H 0.0685 0.5636 0.6265 0.055 Uiso 1 1 calc R . .
C35 C 0.2233(7) 0.4882(6) 0.5705(3) 0.0451(19) Uani 1 1 d . . .
H35 H 0.2643 0.5339 0.5772 0.054 Uiso 1 1 calc R . .
C36 C 0.2584(6) 0.3923(6) 0.5317(3) 0.0364(16) Uani 1 1 d . . .
C37 C 0.3686(6) 0.3389(6) 0.4881(3) 0.0348(16) Uani 1 1 d . . .
C38 C 0.4645(6) 0.3624(6) 0.5223(4) 0.0436(18) Uani 1 1 d . . .
H38A H 0.4711 0.3362 0.5718 0.052 Uiso 1 1 calc R . .
H38B H 0.4422 0.4461 0.5190 0.052 Uiso 1 1 calc R . .
C39 C 0.5857(6) 0.3017(7) 0.4890(4) 0.054(2) Uani 1 1 d . . .
H39A H 0.5822 0.3322 0.4405 0.065 Uiso 1 1 calc R . .
H39B H 0.6436 0.3179 0.5145 0.065 Uiso 1 1 calc R . .
C40 C 0.6214(7) 0.1708(8) 0.4919(4) 0.063(2) Uani 1 1 d . . .
H40A H 0.6337 0.1391 0.5406 0.076 Uiso 1 1 calc R . .
H40B H 0.6946 0.1338 0.4678 0.076 Uiso 1 1 calc R . .
C41 C 0.5252(6) 0.1440(7) 0.4567(4) 0.052(2) Uani 1 1 d . . .
H41A H 0.5181 0.1694 0.4070 0.063 Uiso 1 1 calc R . .
H41B H 0.5477 0.0602 0.4608 0.063 Uiso 1 1 calc R . .
C42 C 0.4099(6) 0.2037(6) 0.4898(3) 0.0411(17) Uani 1 1 d . . .
H42A H 0.4155 0.1726 0.5384 0.049 Uiso 1 1 calc R . .
H42B H 0.3516 0.1867 0.4655 0.049 Uiso 1 1 calc R . .
C43 C 0.4129(8) 0.1393(8) 1.1842(4) 0.057(2) Uani 1 1 d . . .
C44 C 0.5359(8) 0.0694(8) 1.1646(4) 0.080(3) Uani 1 1 d . . .
H44A H 0.5824 0.1121 1.1724 0.119 Uiso 1 1 calc R . .
H44B H 0.5377 0.0544 1.1157 0.119 Uiso 1 1 calc R . .
H44C H 0.5671 -0.0035 1.1929 0.119 Uiso 1 1 calc R . .
C45 C 0.3151(10) 0.1117(9) 1.1812(4) 0.071(3) Uani 1 1 d . . .
H45 H 0.3143 0.0428 1.1671 0.085 Uiso 1 1 calc R . .
C46 C 0.2222(8) 0.2052(9) 1.2028(4) 0.062(2) Uani 1 1 d . . .
C47 C 0.0966(9) 0.2256(10) 1.2073(5) 0.099(4) Uani 1 1 d . . .
H47A H 0.0524 0.3009 1.2247 0.148 Uiso 1 1 calc R . .
H47B H 0.0897 0.1660 1.2388 0.148 Uiso 1 1 calc R . .
H47C H 0.0667 0.2231 1.1614 0.148 Uiso 1 1 calc R . .
C48 C 0.2022(7) 0.4000(8) 1.2437(4) 0.062(2) Uani 1 1 d . . .
H48A H 0.1254 0.4091 1.2595 0.075 Uiso 1 1 calc R . .
H48B H 0.1909 0.4584 1.2051 0.075 Uiso 1 1 calc R . .
C49 C 0.2673(6) 0.4217(7) 1.3031(4) 0.0459(19) Uani 1 1 d . . .
C50 C 0.3155(7) 0.4980(7) 1.3088(4) 0.053(2) Uani 1 1 d . . .
H50 H 0.3179 0.5528 1.2741 0.064 Uiso 1 1 calc R . .
C51 C 0.3622(7) 0.4783(7) 1.3785(4) 0.051(2) Uani 1 1 d . . .
H51 H 0.4010 0.5191 1.3975 0.061 Uiso 1 1 calc R . .
C52 C 0.3424(5) 0.3926(6) 1.4129(3) 0.0326(15) Uani 1 1 d . . .
N1 N 0.3613(5) 0.3421(5) 0.8653(3) 0.0441(15) Uani 1 1 d D . .
H1N1 H 0.436(4) 0.308(6) 0.873(4) 0.053 Uiso 1 1 d D . .
N2 N 0.4768(6) 0.3278(6) 1.0332(3) 0.0510(17) Uani 1 1 d D . .
H2N2 H 0.528(5) 0.277(6) 1.008(4) 0.061 Uiso 1 1 d D . .
N3 N 0.4337(5) 0.2625(6) 0.7162(3) 0.0457(15) Uani 1 1 d . . .
N4 N 0.3392(5) 0.2368(5) 0.7070(3) 0.0443(15) Uani 1 1 d . . .
N5 N 0.7076(6) 0.2804(7) 1.1385(3) 0.0583(18) Uani 1 1 d . . .
N6 N 0.6645(6) 0.3031(6) 1.2054(3) 0.0587(18) Uani 1 1 d . . .
N7 N 0.1739(5) 0.3514(5) 0.5353(3) 0.0389(14) Uani 1 1 d D . .
H7N7 H 0.179(6) 0.295(5) 0.511(3) 0.047 Uiso 1 1 d D . .
N8 N -0.0194(5) 0.3093(6) 0.6368(3) 0.0483(16) Uani 1 1 d . . .
N9 N 0.0068(5) 0.3198(6) 0.7058(3) 0.0500(16) Uani 1 1 d . . .
N10 N 0.2844(5) 0.3569(5) 1.3653(3) 0.0406(14) Uani 1 1 d D . .
H10N H 0.268(6) 0.298(5) 1.377(4) 0.049 Uiso 1 1 d D . .
N11 N 0.3803(5) 0.2452(5) 1.2074(3) 0.0452(15) Uani 1 1 d . . .
N12 N 0.2627(5) 0.2843(6) 1.2183(3) 0.0482(16) Uani 1 1 d . . .
F1 F 0.7306(10) 0.2479(7) 0.9009(8) 0.259(7) Uani 1 1 d . . .
F2 F 0.6718(6) 0.1441(6) 0.9730(4) 0.135(3) Uani 1 1 d . . .
F3 F 0.5986(6) 0.1838(9) 0.8710(4) 0.195(5) Uani 1 1 d . . .
F4 F 0.7900(5) 0.0694(5) 0.8811(3) 0.0995(19) Uani 1 1 d . . .
F5 F 0.1505(6) 0.1472(6) 0.4789(3) 0.110(2) Uani 1 1 d D A .
F6 F 0.1195(11) 0.0544(9) 0.3919(6) 0.133(4) Uani 0.652(7) 1 d PD A 1
F7 F 0.2406(9) 0.1319(11) 0.3744(5) 0.126(4) Uani 0.652(7) 1 d PD A 1
F8 F 0.0551(14) 0.2398(10) 0.3852(9) 0.246(11) Uani 0.652(7) 1 d PD A 1
F6' F 0.2036(17) 0.0514(14) 0.3823(11) 0.133(4) Uani 0.348(7) 1 d PD A 2
F7' F 0.1441(17) 0.2379(17) 0.3780(11) 0.126(4) Uani 0.348(7) 1 d PD A 2
F8' F 0.0265(15) 0.1591(18) 0.3951(17) 0.246(11) Uani 0.348(7) 1 d PD A 2
Ag1 Ag 0.47503(6) 0.35647(6) 1.21958(3) 0.0668(3) Uani 1 1 d . . .
Ag2 Ag 0.15552(5) 0.36632(6) 0.72267(3) 0.0565(2) Uani 1 1 d . . .
B1 B 0.7015(16) 0.1603(11) 0.9042(7) 0.104(5) Uani 1 1 d . . .
B2 B 0.1369(9) 0.1431(8) 0.4099(5) 0.070(3) Uani 1 1 d D . .


_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 1.514(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.341(11) . ?
C2 N3 1.359(9) . ?
C3 C4 1.415(11) . ?
C3 H3 0.9300 . ?
C4 N4 1.323(9) . ?
C4 C5 1.484(11) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N3 1.462(9) . ?
C6 C7 1.498(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.364(8) . ?
C7 C8 1.386(10) . ?
C8 C9 1.425(9) . ?
C8 Ag2 2.597(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(9) . ?
C9 H9 0.9300 . ?
C10 N1 1.385(9) . ?
C10 C11 1.509(9) . ?
C11 C17 1.519(10) . ?
C11 C16 1.549(10) . ?
C11 C12 1.561(10) . ?
C12 C13 1.556(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.475(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.510(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.511(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.371(10) . ?
C17 C18 1.389(10) . ?
C18 C19 1.426(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.347(12) . ?
C19 Ag1 2.709(8) . ?
C19 H19 0.9300 . ?
C20 N2 1.361(10) . ?
C20 C21 1.521(12) . ?
C21 N5 1.451(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.492(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N5 1.343(11) . ?
C23 C24 1.349(12) . ?
C24 C25 1.395(12) . ?
C24 H24 0.9300 . ?
C25 N6 1.340(10) . ?
C25 C26 1.460(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.489(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 N9 1.363(10) . ?
C28 C29 1.374(12) . ?
C29 C30 1.351(11) . ?
C29 H29 0.9300 . ?
C30 N8 1.379(10) . ?
C30 C31 1.497(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N8 1.460(9) . ?
C32 C33 1.514(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.353(10) . ?
C33 N7 1.358(9) . ?
C34 C35 1.407(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(9) . ?
C35 H35 0.9300 . ?
C36 N7 1.355(8) . ?
C36 C37 1.530(9) . ?
C37 C38 1.510(9) . ?
C37 C52 1.516(9) 1_554 ?
C37 C42 1.558(9) . ?
C38 C39 1.545(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.515(11) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.547(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.486(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 N11 1.330(9) . ?
C43 C45 1.407(12) . ?
C43 C44 1.486(12) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.356(12) . ?
C45 H45 0.9300 . ?
C46 N12 1.341(10) . ?
C46 C47 1.488(12) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 N12 1.453(10) . ?
C48 C49 1.501(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.339(10) . ?
C49 N10 1.357(9) . ?
C50 C51 1.416(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.333(9) . ?
C51 H51 0.9300 . ?
C52 N10 1.372(8) . ?
C52 C37 1.516(9) 1_556 ?
N1 H1N1 0.86(4) . ?
N2 H2N2 0.87(4) . ?
N3 N4 1.366(8) . ?
N4 Ag2 2.236(6) . ?
N5 N6 1.382(8) . ?
N6 Ag1 2.204(7) . ?
N7 H7N7 0.86(4) . ?
N8 N9 1.384(8) . ?
N9 Ag2 2.202(6) . ?
N10 H10N 0.87(4) . ?
N11 N12 1.367(8) . ?
N11 Ag1 2.201(6) . ?
F1 B1 1.293(17) . ?
F2 B1 1.383(15) . ?
F3 B1 1.348(17) . ?
F4 B1 1.323(14) . ?
F5 B2 1.332(9) . ?
F6 B2 1.291(10) . ?
F7 B2 1.422(10) . ?
F8 B2 1.283(11) . ?
F6' B2 1.261(13) . ?
F7' B2 1.338(14) . ?
F8' B2 1.341(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N3 107.6(7) . . ?
C3 C2 C1 130.0(8) . . ?
N3 C2 C1 122.4(8) . . ?
C2 C3 C4 105.9(7) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 H3 127.1 . . ?
N4 C4 C3 110.4(7) . . ?
N4 C4 C5 119.8(7) . . ?
C3 C4 C5 129.8(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 111.7(6) . . ?
N3 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 C8 107.2(6) . . ?
N1 C7 C6 120.8(7) . . ?
C8 C7 C6 131.9(6) . . ?
C7 C8 C9 106.6(6) . . ?
C7 C8 Ag2 87.7(4) . . ?
C9 C8 Ag2 109.5(5) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
Ag2 C8 H8 75.8 . . ?
C10 C9 C8 109.0(6) . . ?
C10 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
C9 C10 N1 106.6(6) . . ?
C9 C10 C11 132.8(6) . . ?
N1 C10 C11 120.4(6) . . ?
C10 C11 C17 110.5(6) . . ?
C10 C11 C16 110.5(6) . . ?
C17 C11 C16 108.8(6) . . ?
C10 C11 C12 109.8(5) . . ?
C17 C11 C12 109.7(6) . . ?
C16 C11 C12 107.6(6) . . ?
C13 C12 C11 111.4(6) . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 111.8(6) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 111.3(7) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 110.9(6) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 113.9(6) . . ?
C15 C16 H16A 108.8 . . ?
C11 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C11 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 C18 107.6(7) . . ?
N2 C17 C11 123.6(6) . . ?
C18 C17 C11 128.7(8) . . ?
C17 C18 C19 105.7(8) . . ?
C17 C18 H18 127.2 . . ?
C19 C18 H18 127.2 . . ?
C20 C19 C18 108.9(7) . . ?
C20 C19 Ag1 83.3(5) . . ?
C18 C19 Ag1 106.8(5) . . ?
C20 C19 H19 125.6 . . ?
C18 C19 H19 125.6 . . ?
Ag1 C19 H19 81.5 . . ?
C19 C20 N2 107.8(8) . . ?
C19 C20 C21 129.6(8) . . ?
N2 C20 C21 122.2(9) . . ?
N5 C21 C20 115.2(7) . . ?
N5 C21 H21A 108.5 . . ?
C20 C21 H21A 108.5 . . ?
N5 C21 H21B 108.5 . . ?
C20 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 106.5(8) . . ?
N5 C23 C22 123.4(9) . . ?
C24 C23 C22 130.0(10) . . ?
C23 C24 C25 107.2(9) . . ?
C23 C24 H24 126.4 . . ?
C25 C24 H24 126.4 . . ?
N6 C25 C24 110.2(8) . . ?
N6 C25 C26 121.4(8) . . ?
C24 C25 C26 128.4(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N9 C28 C29 110.9(7) . . ?
N9 C28 C27 119.2(8) . . ?
C29 C28 C27 129.8(9) . . ?
C30 C29 C28 108.1(8) . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
C29 C30 N8 105.9(8) . . ?
C29 C30 C31 133.3(9) . . ?
N8 C30 C31 120.7(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 C33 114.6(6) . . ?
N8 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
N8 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 N7 108.4(7) . . ?
C34 C33 C32 130.4(7) . . ?
N7 C33 C32 120.8(7) . . ?
C33 C34 C35 107.3(7) . . ?
C33 C34 H34 126.4 . . ?
C35 C34 H34 126.4 . . ?
C36 C35 C34 107.2(7) . . ?
C36 C35 H35 126.4 . . ?
C34 C35 H35 126.4 . . ?
N7 C36 C35 107.7(6) . . ?
N7 C36 C37 123.4(6) . . ?
C35 C36 C37 128.9(7) . . ?
C38 C37 C52 111.4(5) . 1_554 ?
C38 C37 C36 107.8(5) . . ?
C52 C37 C36 109.6(5) 1_554 . ?
C38 C37 C42 107.7(6) . . ?
C52 C37 C42 110.4(5) 1_554 . ?
C36 C37 C42 109.9(5) . . ?
C37 C38 C39 114.0(6) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 109.8(6) . . ?
C40 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 C41 110.3(6) . . ?
C39 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C40 111.5(6) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C37 112.9(6) . . ?
C41 C42 H42A 109.0 . . ?
C37 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C37 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N11 C43 C45 109.5(8) . . ?
N11 C43 C44 121.3(8) . . ?
C45 C43 C44 129.2(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C43 106.7(8) . . ?
C46 C45 H45 126.7 . . ?
C43 C45 H45 126.7 . . ?
N12 C46 C45 106.7(8) . . ?
N12 C46 C47 123.5(10) . . ?
C45 C46 C47 129.7(10) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N12 C48 C49 113.0(6) . . ?
N12 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
N12 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 N10 108.2(7) . . ?
C50 C49 C48 132.3(7) . . ?
N10 C49 C48 119.5(7) . . ?
C49 C50 C51 105.9(7) . . ?
C49 C50 H50 127.1 . . ?
C51 C50 H50 127.1 . . ?
C52 C51 C50 110.0(7) . . ?
C52 C51 H51 125.0 . . ?
C50 C51 H51 125.0 . . ?
C51 C52 N10 105.5(6) . . ?
C51 C52 C37 132.7(6) . 1_556 ?
N10 C52 C37 121.8(6) . 1_556 ?
C7 N1 C10 110.7(6) . . ?
C7 N1 H1N1 113(5) . . ?
C10 N1 H1N1 131(5) . . ?
C20 N2 C17 110.0(7) . . ?
C20 N2 H2N2 117(5) . . ?
C17 N2 H2N2 131(5) . . ?
C2 N3 N4 110.8(6) . . ?
C2 N3 C6 130.4(7) . . ?
N4 N3 C6 118.8(6) . . ?
C4 N4 N3 105.4(6) . . ?
C4 N4 Ag2 132.2(5) . . ?
N3 N4 Ag2 122.2(5) . . ?
C23 N5 N6 111.9(7) . . ?
C23 N5 C21 128.1(7) . . ?
N6 N5 C21 118.0(7) . . ?
C25 N6 N5 104.0(7) . . ?
C25 N6 Ag1 125.9(5) . . ?
N5 N6 Ag1 118.2(5) . . ?
C36 N7 C33 109.5(6) . . ?
C36 N7 H7N7 120(5) . . ?
C33 N7 H7N7 130(5) . . ?
C30 N8 N9 111.3(6) . . ?
C30 N8 C32 128.5(7) . . ?
N9 N8 C32 118.5(6) . . ?
C28 N9 N8 103.6(6) . . ?
C28 N9 Ag2 127.0(5) . . ?
N8 N9 Ag2 116.5(4) . . ?
C49 N10 C52 110.3(6) . . ?
C49 N10 H10N 130(5) . . ?
C52 N10 H10N 119(5) . . ?
C43 N11 N12 105.5(6) . . ?
C43 N11 Ag1 132.3(6) . . ?
N12 N11 Ag1 122.0(5) . . ?
C46 N12 N11 111.7(7) . . ?
C46 N12 C48 130.5(7) . . ?
N11 N12 C48 117.8(6) . . ?
N11 Ag1 N6 125.5(2) . . ?
N11 Ag1 C19 100.1(2) . . ?
N6 Ag1 C19 91.9(3) . . ?
N9 Ag2 N4 120.4(2) . . ?
N9 Ag2 C8 138.9(2) . . ?
N4 Ag2 C8 94.5(2) . . ?
F1 B1 F4 107.9(15) . . ?
F1 B1 F3 113.6(12) . . ?
F4 B1 F3 113.2(10) . . ?
F1 B1 F2 107.6(11) . . ?
F4 B1 F2 114.7(10) . . ?
F3 B1 F2 99.8(14) . . ?
F6' B2 F8 133.3(15) . . ?
F6' B2 F6 48.8(8) . . ?
F8 B2 F6 111.3(11) . . ?
F6' B2 F5 117.4(14) . . ?
F8 B2 F5 109.3(11) . . ?
F6 B2 F5 115.3(9) . . ?
F6' B2 F8' 106.9(13) . . ?
F8 B2 F8' 55.0(10) . . ?
F6 B2 F8' 62.0(10) . . ?
F5 B2 F8' 109.7(17) . . ?
F6' B2 F7' 111.2(12) . . ?
F8 B2 F7' 50.2(10) . . ?
F6 B2 F7' 137.5(13) . . ?
F5 B2 F7' 107.2(11) . . ?
F8' B2 F7' 103.4(12) . . ?
F6' B2 F7 56.5(8) . . ?
F8 B2 F7 106.6(10) . . ?
F6 B2 F7 103.4(8) . . ?
F5 B2 F7 110.5(8) . . ?
F8' B2 F7 139.5(17) . . ?
F7' B2 F7 60.2(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
N3 C2 C3 C4 -0.2(8) . . . . ?
C1 C2 C3 C4 -177.3(7) . . . . ?
C2 C3 C4 N4 0.1(9) . . . . ?
C2 C3 C4 C5 -179.8(8) . . . . ?
N3 C6 C7 N1 67.4(9) . . . . ?
N3 C6 C7 C8 -108.5(9) . . . . ?
N1 C7 C8 C9 1.4(8) . . . . ?
C6 C7 C8 C9 177.8(7) . . . . ?
N1 C7 C8 Ag2 -108.3(5) . . . . ?
C6 C7 C8 Ag2 68.1(8) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
Ag2 C8 C9 C10 92.1(6) . . . . ?
C8 C9 C10 N1 0.9(8) . . . . ?
C8 C9 C10 C11 175.7(7) . . . . ?
C9 C10 C11 C17 -98.9(9) . . . . ?
N1 C10 C11 C17 75.4(8) . . . . ?
C9 C10 C11 C16 21.5(11) . . . . ?
N1 C10 C11 C16 -164.3(6) . . . . ?
C9 C10 C11 C12 140.0(8) . . . . ?
N1 C10 C11 C12 -45.8(9) . . . . ?
C10 C11 C12 C13 -67.6(7) . . . . ?
C17 C11 C12 C13 170.8(6) . . . . ?
C16 C11 C12 C13 52.6(7) . . . . ?
C11 C12 C13 C14 -56.7(8) . . . . ?
C12 C13 C14 C15 57.4(9) . . . . ?
C13 C14 C15 C16 -56.7(9) . . . . ?
C14 C15 C16 C11 56.3(8) . . . . ?
C10 C11 C16 C15 65.9(8) . . . . ?
C17 C11 C16 C15 -172.7(6) . . . . ?
C12 C11 C16 C15 -53.9(8) . . . . ?
C10 C11 C17 N2 -86.4(8) . . . . ?
C16 C11 C17 N2 152.2(7) . . . . ?
C12 C11 C17 N2 34.8(9) . . . . ?
C10 C11 C17 C18 89.8(9) . . . . ?
C16 C11 C17 C18 -31.6(10) . . . . ?
C12 C11 C17 C18 -149.1(7) . . . . ?
N2 C17 C18 C19 -0.3(8) . . . . ?
C11 C17 C18 C19 -177.0(7) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C17 C18 C19 Ag1 -88.4(6) . . . . ?
C18 C19 C20 N2 0.1(9) . . . . ?
Ag1 C19 C20 N2 105.6(6) . . . . ?
C18 C19 C20 C21 173.0(7) . . . . ?
Ag1 C19 C20 C21 -81.5(8) . . . . ?
C19 C20 C21 N5 99.3(11) . . . . ?
N2 C20 C21 N5 -88.7(9) . . . . ?
N5 C23 C24 C25 -2.0(10) . . . . ?
C22 C23 C24 C25 -179.8(10) . . . . ?
C23 C24 C25 N6 0.6(11) . . . . ?
C23 C24 C25 C26 -177.7(9) . . . . ?
N9 C28 C29 C30 -1.0(11) . . . . ?
C27 C28 C29 C30 -177.3(10) . . . . ?
C28 C29 C30 N8 2.4(10) . . . . ?
C28 C29 C30 C31 -178.7(9) . . . . ?
N8 C32 C33 C34 -104.4(9) . . . . ?
N8 C32 C33 N7 84.2(8) . . . . ?
N7 C33 C34 C35 -0.6(8) . . . . ?
C32 C33 C34 C35 -172.9(7) . . . . ?
C33 C34 C35 C36 0.4(8) . . . . ?
C34 C35 C36 N7 0.0(8) . . . . ?
C34 C35 C36 C37 177.5(6) . . . . ?
N7 C36 C37 C38 -152.6(6) . . . . ?
C35 C36 C37 C38 30.3(9) . . . . ?
N7 C36 C37 C52 86.0(8) . . . 1_554 ?
C35 C36 C37 C52 -91.1(8) . . . 1_554 ?
N7 C36 C37 C42 -35.5(8) . . . . ?
C35 C36 C37 C42 147.4(7) . . . . ?
C52 C37 C38 C39 -66.2(8) 1_554 . . . ?
C36 C37 C38 C39 173.5(6) . . . . ?
C42 C37 C38 C39 55.0(7) . . . . ?
C37 C38 C39 C40 -57.2(8) . . . . ?
C38 C39 C40 C41 54.8(8) . . . . ?
C39 C40 C41 C42 -56.5(8) . . . . ?
C40 C41 C42 C37 57.0(8) . . . . ?
C38 C37 C42 C41 -55.2(7) . . . . ?
C52 C37 C42 C41 66.6(7) 1_554 . . . ?
C36 C37 C42 C41 -172.4(6) . . . . ?
N11 C43 C45 C46 0.5(9) . . . . ?
C44 C43 C45 C46 -178.3(8) . . . . ?
C43 C45 C46 N12 -0.3(9) . . . . ?
C43 C45 C46 C47 177.3(8) . . . . ?
N12 C48 C49 C50 116.4(10) . . . . ?
N12 C48 C49 N10 -64.3(9) . . . . ?
N10 C49 C50 C51 -0.8(8) . . . . ?
C48 C49 C50 C51 178.5(8) . . . . ?
C49 C50 C51 C52 0.2(9) . . . . ?
C50 C51 C52 N10 0.6(8) . . . . ?
C50 C51 C52 C37 -177.5(7) . . . 1_556 ?
C8 C7 N1 C10 -0.9(8) . . . . ?
C6 C7 N1 C10 -177.8(6) . . . . ?
C9 C10 N1 C7 0.0(8) . . . . ?
C11 C10 N1 C7 -175.6(6) . . . . ?
C19 C20 N2 C17 -0.3(9) . . . . ?
C21 C20 N2 C17 -173.8(7) . . . . ?
C18 C17 N2 C20 0.4(8) . . . . ?
C11 C17 N2 C20 177.2(6) . . . . ?
C3 C2 N3 N4 0.3(8) . . . . ?
C1 C2 N3 N4 177.7(6) . . . . ?
C3 C2 N3 C6 -179.2(7) . . . . ?
C1 C2 N3 C6 -1.9(11) . . . . ?
C7 C6 N3 C2 -136.8(7) . . . . ?
C7 C6 N3 N4 43.7(8) . . . . ?
C3 C4 N4 N3 0.1(8) . . . . ?
C5 C4 N4 N3 -180.0(6) . . . . ?
C3 C4 N4 Ag2 174.2(5) . . . . ?
C5 C4 N4 Ag2 -5.9(10) . . . . ?
C2 N3 N4 C4 -0.2(7) . . . . ?
C6 N3 N4 C4 179.3(6) . . . . ?
C2 N3 N4 Ag2 -175.1(4) . . . . ?
C6 N3 N4 Ag2 4.5(8) . . . . ?
C24 C23 N5 N6 2.8(10) . . . . ?
C22 C23 N5 N6 -179.2(8) . . . . ?
C24 C23 N5 C21 166.3(8) . . . . ?
C22 C23 N5 C21 -15.7(14) . . . . ?
C20 C21 N5 C23 141.9(9) . . . . ?
C20 C21 N5 N6 -55.4(10) . . . . ?
C24 C25 N6 N5 1.0(9) . . . . ?
C26 C25 N6 N5 179.4(8) . . . . ?
C24 C25 N6 Ag1 142.4(6) . . . . ?
C26 C25 N6 Ag1 -39.1(11) . . . . ?
C23 N5 N6 C25 -2.4(9) . . . . ?
C21 N5 N6 C25 -167.7(7) . . . . ?
C23 N5 N6 Ag1 -147.4(6) . . . . ?
C21 N5 N6 Ag1 47.3(8) . . . . ?
C35 C36 N7 C33 -0.5(8) . . . . ?
C37 C36 N7 C33 -178.1(6) . . . . ?
C34 C33 N7 C36 0.7(8) . . . . ?
C32 C33 N7 C36 173.8(6) . . . . ?
C29 C30 N8 N9 -3.0(9) . . . . ?
C31 C30 N8 N9 177.9(7) . . . . ?
C29 C30 N8 C32 -167.8(7) . . . . ?
C31 C30 N8 C32 13.1(12) . . . . ?
C33 C32 N8 C30 -137.1(8) . . . . ?
C33 C32 N8 N9 59.0(9) . . . . ?
C29 C28 N9 N8 -0.8(9) . . . . ?
C27 C28 N9 N8 175.9(8) . . . . ?
C29 C28 N9 Ag2 -140.1(6) . . . . ?
C27 C28 N9 Ag2 36.7(11) . . . . ?
C30 N8 N9 C28 2.4(8) . . . . ?
C32 N8 N9 C28 168.9(6) . . . . ?
C30 N8 N9 Ag2 146.7(5) . . . . ?
C32 N8 N9 Ag2 -46.8(7) . . . . ?
C50 C49 N10 C52 1.2(8) . . . . ?
C48 C49 N10 C52 -178.2(6) . . . . ?
C51 C52 N10 C49 -1.1(8) . . . . ?
C37 C52 N10 C49 177.3(6) 1_556 . . . ?
C45 C43 N11 N12 -0.5(8) . . . . ?
C44 C43 N11 N12 178.4(6) . . . . ?
C45 C43 N11 Ag1 -174.8(5) . . . . ?
C44 C43 N11 Ag1 4.0(10) . . . . ?
C45 C46 N12 N11 0.0(8) . . . . ?
C47 C46 N12 N11 -177.8(7) . . . . ?
C45 C46 N12 C48 179.9(7) . . . . ?
C47 C46 N12 C48 2.2(12) . . . . ?
C43 N11 N12 C46 0.3(8) . . . . ?
Ag1 N11 N12 C46 175.4(5) . . . . ?
C43 N11 N12 C48 -179.6(6) . . . . ?
Ag1 N11 N12 C48 -4.6(8) . . . . ?
C49 C48 N12 C46 134.6(8) . . . . ?
C49 C48 N12 N11 -45.4(9) . . . . ?
C43 N11 Ag1 N6 -7.6(7) . . . . ?
N12 N11 Ag1 N6 178.9(4) . . . . ?
C43 N11 Ag1 C19 92.2(7) . . . . ?
N12 N11 Ag1 C19 -81.4(5) . . . . ?
C25 N6 Ag1 N11 -69.6(7) . . . . ?
N5 N6 Ag1 N11 67.0(6) . . . . ?
C25 N6 Ag1 C19 -173.5(7) . . . . ?
N5 N6 Ag1 C19 -36.9(6) . . . . ?
C20 C19 Ag1 N11 -86.5(5) . . . . ?
C18 C19 Ag1 N11 21.3(7) . . . . ?
C20 C19 Ag1 N6 40.2(5) . . . . ?
C18 C19 Ag1 N6 147.9(6) . . . . ?
C28 N9 Ag2 N4 64.0(7) . . . . ?
N8 N9 Ag2 N4 -70.8(5) . . . . ?
C28 N9 Ag2 C8 -80.0(8) . . . . ?
N8 N9 Ag2 C8 145.1(5) . . . . ?
C4 N4 Ag2 N9 6.1(7) . . . . ?
N3 N4 Ag2 N9 179.3(4) . . . . ?
C4 N4 Ag2 C8 163.3(6) . . . . ?
N3 N4 Ag2 C8 -23.5(5) . . . . ?
C7 C8 Ag2 N9 145.7(4) . . . . ?
C9 C8 Ag2 N9 38.9(7) . . . . ?
C7 C8 Ag2 N4 -3.8(4) . . . . ?
C9 C8 Ag2 N4 -110.5(5) . . . . ?

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
N1 H1N1 F3 0.86(4) 1.99(5) 2.809(9) 158(7) .
N2 H2N2 F2 0.87(4) 2.03(4) 2.882(10) 166(7) .
N7 H7N7 F5 0.86(4) 2.16(4) 2.975(8) 159(6) .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1046029'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_complex6            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.74 Report
RESPONSE: residual electron density which could not be assigned.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H34 Cu I N6'
_chemical_formula_weight         609.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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   P2(1)/n

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

_cell_length_a                   9.8269(14)
_cell_length_b                   21.536(3)
_cell_length_c                   13.757(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.645(4)
_cell_angle_gamma                90.00
_cell_volume                     2789.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    32010
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      24.88

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32010
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         24.88
_reflns_number_total             4840
_reflns_number_gt                2589
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_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)+(0.0627P)²+10.7649P] 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         4840
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1877
_refine_ls_wR_factor_gt          0.1563
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 1.4262(13) 0.0775(6) 0.5350(9) 0.083(4) Uani 1 1 d . . .
H1A H 1.4935 0.1110 0.5522 0.125 Uiso 1 1 calc R . .
H1B H 1.4757 0.0390 0.5359 0.125 Uiso 1 1 calc R . .
H1C H 1.3727 0.0758 0.5834 0.125 Uiso 1 1 calc R . .
C2 C 1.3271(13) 0.0883(5) 0.4308(9) 0.065(3) Uani 1 1 d . . .
C3 C 1.2168(14) 0.0512(6) 0.3778(11) 0.085(4) Uani 1 1 d . . .
H3 H 1.1878 0.0135 0.3982 0.102 Uiso 1 1 calc R . .
C4 C 1.1599(14) 0.0817(6) 0.2893(10) 0.078(4) Uani 1 1 d . . .
C5 C 1.0318(16) 0.0678(7) 0.2000(12) 0.124(6) Uani 1 1 d . . .
H5A H 1.0218 0.0996 0.1497 0.186 Uiso 1 1 calc R . .
H5B H 0.9480 0.0665 0.2226 0.186 Uiso 1 1 calc R . .
H5C H 1.0445 0.0283 0.1712 0.186 Uiso 1 1 calc R . .
C6 C 1.2076(10) 0.1864(5) 0.2185(7) 0.055(3) Uani 1 1 d . . .
H6A H 1.1787 0.1695 0.1503 0.066 Uiso 1 1 calc R . .
H6B H 1.2964 0.2084 0.2271 0.066 Uiso 1 1 calc R . .
C7 C 1.0980(11) 0.2310(5) 0.2301(7) 0.054(3) Uani 1 1 d . . .
C8 C 0.9655(11) 0.2435(6) 0.1691(8) 0.070(3) Uani 1 1 d . . .
H8 H 0.9198 0.2238 0.1083 0.084 Uiso 1 1 calc R . .
C9 C 0.9107(11) 0.2916(6) 0.2152(9) 0.067(3) Uani 1 1 d . . .
H9 H 0.8216 0.3099 0.1906 0.081 Uiso 1 1 calc R . .
C10 C 1.0142(8) 0.3074(4) 0.3051(6) 0.0270(18) Uani 1 1 d . . .
C11 C 1.0021(10) 0.3539(4) 0.3837(8) 0.053(3) Uani 1 1 d . . .
C12 C 1.1393(10) 0.3964(5) 0.4103(10) 0.072(4) Uani 1 1 d . . .
H12A H 1.1323 0.4265 0.4611 0.086 Uiso 1 1 calc R . .
H12B H 1.2218 0.3706 0.4400 0.086 Uiso 1 1 calc R . .
C13 C 1.1623(13) 0.4306(6) 0.3204(11) 0.108(5) Uani 1 1 d . . .
H13A H 1.2454 0.4563 0.3425 0.162 Uiso 1 1 calc R . .
H13B H 1.0811 0.4562 0.2902 0.162 Uiso 1 1 calc R . .
H13C H 1.1750 0.4012 0.2713 0.162 Uiso 1 1 calc R . .
C14 C 0.8647(11) 0.3933(5) 0.3462(10) 0.072(3) Uani 1 1 d . . .
H14A H 0.8675 0.4162 0.2861 0.086 Uiso 1 1 calc R . .
H14B H 0.7833 0.3657 0.3273 0.086 Uiso 1 1 calc R . .
C15 C 0.8459(14) 0.4382(6) 0.4248(13) 0.113(5) Uani 1 1 d . . .
H15A H 0.7603 0.4616 0.3976 0.170 Uiso 1 1 calc R . .
H15B H 0.9256 0.4660 0.4433 0.170 Uiso 1 1 calc R . .
H15C H 0.8398 0.4158 0.4836 0.170 Uiso 1 1 calc R . .
C16 C 1.0063(10) 0.3191(5) 0.4787(8) 0.056(3) Uani 1 1 d . . .
C17 C 1.0956(11) 0.3150(6) 0.5736(8) 0.066(3) Uani 1 1 d . . .
H17 H 1.1800 0.3370 0.5982 0.079 Uiso 1 1 calc R . .
C18 C 1.0403(11) 0.2721(6) 0.6289(8) 0.062(3) Uani 1 1 d . . .
H18 H 1.0814 0.2614 0.6965 0.074 Uiso 1 1 calc R . .
C19 C 0.9170(10) 0.2487(5) 0.5679(7) 0.049(2) Uani 1 1 d . . .
C20 C 0.8172(11) 0.2012(5) 0.5843(7) 0.053(3) Uani 1 1 d . . .
H20A H 0.8512 0.1857 0.6533 0.064 Uiso 1 1 calc R . .
H20B H 0.7250 0.2202 0.5761 0.064 Uiso 1 1 calc R . .
C21 C 0.9002(12) 0.1072(5) 0.5087(11) 0.078(4) Uani 1 1 d . . .
C22 C 1.0394(14) 0.1046(7) 0.5929(13) 0.130(7) Uani 1 1 d . . .
H22A H 1.0424 0.1379 0.6399 0.195 Uiso 1 1 calc R . .
H22B H 1.1173 0.1087 0.5643 0.195 Uiso 1 1 calc R . .
H22C H 1.0464 0.0656 0.6278 0.195 Uiso 1 1 calc R . .
C23 C 0.8409(16) 0.0722(5) 0.4227(11) 0.089(4) Uani 1 1 d . . .
H23 H 0.8826 0.0387 0.3994 0.107 Uiso 1 1 calc R . .
C24 C 0.7068(13) 0.0967(5) 0.3779(8) 0.061(3) Uani 1 1 d . . .
C25 C 0.5993(14) 0.0768(6) 0.2824(9) 0.084(4) Uani 1 1 d . . .
H25A H 0.5158 0.1021 0.2713 0.126 Uiso 1 1 calc R . .
H25B H 0.5747 0.0341 0.2881 0.126 Uiso 1 1 calc R . .
H25C H 0.6382 0.0815 0.2262 0.126 Uiso 1 1 calc R . .
N1 N 1.3371(9) 0.1400(4) 0.3793(6) 0.054(2) Uani 1 1 d . . .
N2 N 1.2309(9) 0.1355(4) 0.2909(6) 0.057(2) Uani 1 1 d . . .
N3 N 1.1210(8) 0.2712(4) 0.3105(6) 0.048(2) Uani 1 1 d . . .
H5 H 1.1985 0.2722 0.3594 0.058 Uiso 1 1 calc R . .
N4 N 0.8928(8) 0.2777(4) 0.4762(6) 0.047(2) Uani 1 1 d . . .
H4 H 0.8200 0.2718 0.4248 0.057 Uiso 1 1 calc R . .
N5 N 0.8019(9) 0.1493(4) 0.5133(6) 0.056(2) Uani 1 1 d . . .
N6 N 0.6823(9) 0.1437(4) 0.4321(6) 0.055(2) Uani 1 1 d . . .
Cu1 Cu 0.50587(14) 0.19631(6) 0.40557(9) 0.0590(4) Uani 1 1 d . . .
I1 I 0.50706(7) 0.31217(3) 0.39607(5) 0.0555(3) Uani 1 1 d . . .


_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 1.502(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.339(12) . ?
C2 C3 1.375(15) . ?
C3 C4 1.355(16) . ?
C3 H3 0.9300 . ?
C4 N2 1.350(14) . ?
C4 C5 1.516(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N2 1.455(12) . ?
C6 C7 1.485(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.359(14) . ?
C7 N3 1.372(12) . ?
C8 C9 1.402(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.399(13) . ?
C9 H9 0.9300 . ?
C10 N3 1.292(10) . ?
C10 C11 1.504(12) . ?
C11 C16 1.497(14) . ?
C11 C14 1.552(13) . ?
C11 C12 1.583(13) . ?
C12 C13 1.512(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.501(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.351(13) . ?
C16 N4 1.421(12) . ?
C17 C18 1.401(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(14) . ?
C18 H18 0.9300 . ?
C19 N4 1.366(12) . ?
C19 C20 1.478(13) . ?
C20 N5 1.465(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N5 1.339(13) . ?
C21 C23 1.384(17) . ?
C21 C22 1.519(16) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.390(16) . ?
C23 H23 0.9300 . ?
C24 N6 1.319(12) . ?
C24 C25 1.494(15) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 N2 1.360(11) . ?
N1 Cu1 2.002(8) 1_655 ?
N3 H5 0.8600 . ?
N4 H4 0.8600 . ?
N5 N6 1.375(11) . ?
N6 Cu1 2.015(9) . ?
Cu1 N1 2.002(8) 1_455 ?
Cu1 I1 2.4988(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.7(11) . . ?
N1 C2 C1 120.5(11) . . ?
C3 C2 C1 127.9(11) . . ?
C4 C3 C2 104.7(11) . . ?
C4 C3 H3 127.6 . . ?
C2 C3 H3 127.6 . . ?
N2 C4 C3 108.8(11) . . ?
N2 C4 C5 119.2(12) . . ?
C3 C4 C5 131.7(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 113.0(8) . . ?
N2 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 N3 106.3(10) . . ?
C8 C7 C6 131.2(10) . . ?
N3 C7 C6 122.5(9) . . ?
C7 C8 C9 106.9(10) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
C10 C9 C8 107.6(9) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
N3 C10 C9 106.1(8) . . ?
N3 C10 C11 126.2(8) . . ?
C9 C10 C11 127.5(9) . . ?
C10 C11 C16 107.8(7) . . ?
C10 C11 C14 111.4(8) . . ?
C16 C11 C14 111.6(9) . . ?
C10 C11 C12 108.3(8) . . ?
C16 C11 C12 106.2(9) . . ?
C14 C11 C12 111.4(8) . . ?
C13 C12 C11 114.2(10) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 112.8(10) . . ?
C15 C14 H14A 109.0 . . ?
C11 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C11 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N4 105.7(10) . . ?
C17 C16 C11 136.4(10) . . ?
N4 C16 C11 117.9(8) . . ?
C16 C17 C18 108.8(10) . . ?
C16 C17 H17 125.6 . . ?
C18 C17 H17 125.6 . . ?
C19 C18 C17 109.0(10) . . ?
C19 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
C18 C19 N4 106.8(9) . . ?
C18 C19 C20 132.5(10) . . ?
N4 C19 C20 120.6(9) . . ?
N5 C20 C19 111.9(8) . . ?
N5 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
N5 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N5 C21 C23 106.0(11) . . ?
N5 C21 C22 119.6(12) . . ?
C23 C21 C22 134.3(12) . . ?
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 . . ?
C21 C23 C24 106.6(11) . . ?
C21 C23 H23 126.7 . . ?
C24 C23 H23 126.7 . . ?
N6 C24 C23 110.2(10) . . ?
N6 C24 C25 121.3(11) . . ?
C23 C24 C25 128.5(11) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 N1 N2 105.0(9) . . ?
C2 N1 Cu1 126.2(8) . 1_655 ?
N2 N1 Cu1 126.1(6) . 1_655 ?
C4 N2 N1 109.7(9) . . ?
C4 N2 C6 131.0(10) . . ?
N1 N2 C6 119.2(8) . . ?
C10 N3 C7 113.0(8) . . ?
C10 N3 H5 123.5 . . ?
C7 N3 H5 123.5 . . ?
C19 N4 C16 109.7(8) . . ?
C19 N4 H4 125.2 . . ?
C16 N4 H4 125.2 . . ?
C21 N5 N6 111.3(9) . . ?
C21 N5 C20 127.6(10) . . ?
N6 N5 C20 120.6(8) . . ?
C24 N6 N5 105.9(9) . . ?
C24 N6 Cu1 128.0(8) . . ?
N5 N6 Cu1 126.1(6) . . ?
N1 Cu1 N6 108.5(3) 1_455 . ?
N1 Cu1 I1 127.7(2) 1_455 . ?
N6 Cu1 I1 123.7(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
N1 C2 C3 C4 1.2(15) . . . . ?
C1 C2 C3 C4 179.1(12) . . . . ?
C2 C3 C4 N2 -1.6(15) . . . . ?
C2 C3 C4 C5 -176.5(15) . . . . ?
N2 C6 C7 C8 -111.2(12) . . . . ?
N2 C6 C7 N3 71.7(12) . . . . ?
N3 C7 C8 C9 -0.2(12) . . . . ?
C6 C7 C8 C9 -177.7(10) . . . . ?
C7 C8 C9 C10 0.0(12) . . . . ?
C8 C9 C10 N3 0.2(11) . . . . ?
C8 C9 C10 C11 -176.3(9) . . . . ?
N3 C10 C11 C16 -62.8(11) . . . . ?
C9 C10 C11 C16 113.0(10) . . . . ?
N3 C10 C11 C14 174.5(8) . . . . ?
C9 C10 C11 C14 -9.7(13) . . . . ?
N3 C10 C11 C12 51.7(11) . . . . ?
C9 C10 C11 C12 -132.5(10) . . . . ?
C10 C11 C12 C13 58.5(12) . . . . ?
C16 C11 C12 C13 174.1(10) . . . . ?
C14 C11 C12 C13 -64.3(13) . . . . ?
C10 C11 C14 C15 177.3(9) . . . . ?
C16 C11 C14 C15 56.8(12) . . . . ?
C12 C11 C14 C15 -61.7(13) . . . . ?
C10 C11 C16 C17 113.8(13) . . . . ?
C14 C11 C16 C17 -123.5(13) . . . . ?
C12 C11 C16 C17 -2.0(17) . . . . ?
C10 C11 C16 N4 -65.0(11) . . . . ?
C14 C11 C16 N4 57.7(11) . . . . ?
C12 C11 C16 N4 179.2(8) . . . . ?
N4 C16 C17 C18 0.2(12) . . . . ?
C11 C16 C17 C18 -178.7(11) . . . . ?
C16 C17 C18 C19 0.9(13) . . . . ?
C17 C18 C19 N4 -1.6(12) . . . . ?
C17 C18 C19 C20 177.7(10) . . . . ?
C18 C19 C20 N5 -120.5(12) . . . . ?
N4 C19 C20 N5 58.8(12) . . . . ?
N5 C21 C23 C24 1.1(14) . . . . ?
C22 C21 C23 C24 177.7(15) . . . . ?
C21 C23 C24 N6 -0.5(14) . . . . ?
C21 C23 C24 C25 178.9(12) . . . . ?
C3 C2 N1 N2 -0.3(13) . . . . ?
C1 C2 N1 N2 -178.4(10) . . . . ?
C3 C2 N1 Cu1 -162.7(8) . . . 1_655 ?
C1 C2 N1 Cu1 19.3(15) . . . 1_655 ?
C3 C4 N2 N1 1.5(14) . . . . ?
C5 C4 N2 N1 177.1(11) . . . . ?
C3 C4 N2 C6 -175.9(11) . . . . ?
C5 C4 N2 C6 -0.3(19) . . . . ?
C2 N1 N2 C4 -0.7(12) . . . . ?
Cu1 N1 N2 C4 161.7(8) 1_655 . . . ?
C2 N1 N2 C6 177.1(9) . . . . ?
Cu1 N1 N2 C6 -20.6(12) 1_655 . . . ?
C7 C6 N2 C4 82.8(14) . . . . ?
C7 C6 N2 N1 -94.4(10) . . . . ?
C9 C10 N3 C7 -0.3(10) . . . . ?
C11 C10 N3 C7 176.2(8) . . . . ?
C8 C7 N3 C10 0.4(11) . . . . ?
C6 C7 N3 C10 178.1(8) . . . . ?
C18 C19 N4 C16 1.8(11) . . . . ?
C20 C19 N4 C16 -177.6(8) . . . . ?
C17 C16 N4 C19 -1.2(11) . . . . ?
C11 C16 N4 C19 177.9(8) . . . . ?
C23 C21 N5 N6 -1.4(13) . . . . ?
C22 C21 N5 N6 -178.5(11) . . . . ?
C23 C21 N5 C20 -173.4(10) . . . . ?
C22 C21 N5 C20 9.4(18) . . . . ?
C19 C20 N5 C21 67.1(14) . . . . ?
C19 C20 N5 N6 -104.3(10) . . . . ?
C23 C24 N6 N5 -0.3(12) . . . . ?
C25 C24 N6 N5 -179.7(9) . . . . ?
C23 C24 N6 Cu1 -179.2(8) . . . . ?
C25 C24 N6 Cu1 1.4(15) . . . . ?
C21 N5 N6 C24 1.1(12) . . . . ?
C20 N5 N6 C24 173.7(9) . . . . ?
C21 N5 N6 Cu1 180.0(8) . . . . ?
C20 N5 N6 Cu1 -7.3(12) . . . . ?
C24 N6 Cu1 N1 49.5(9) . . . 1_455 ?
N5 N6 Cu1 N1 -129.2(8) . . . 1_455 ?
C24 N6 Cu1 I1 -126.5(8) . . . . ?
N5 N6 Cu1 I1 54.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.88
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.580
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.140
####################################################################### 
# 
# 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_complex7
_database_code_depnum_ccdc_archive 'CCDC 1046030'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H80 Cl4 N16 Pd2'
_chemical_formula_weight         1355.98

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.737(3)
_cell_length_b                   15.497(3)
_cell_length_c                   17.031(4)
_cell_angle_alpha                85.626(6)
_cell_angle_beta                 76.215(7)
_cell_angle_gamma                81.105(6)
_cell_volume                     3222.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    37633
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8301
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Brucker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37633
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11293
_reflns_number_gt                7673
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    sir92
_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)+(0.1150P)²+3.1340P] 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         11293
_refine_ls_number_parameters     737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2100
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5758(6) 0.6746(4) 0.7586(4) 0.0542(16) Uani 1 1 d . . .
C2 C 0.6090(6) 0.6511(5) 0.8288(5) 0.0633(19) Uani 1 1 d . . .
H2C H 0.6536 0.6805 0.8501 0.076 Uiso 1 1 calc R . .
C3 C 0.5658(6) 0.5767(5) 0.8632(4) 0.0618(18) Uani 1 1 d . . .
H3 H 0.5760 0.5474 0.9111 0.074 Uiso 1 1 calc R . .
C4 C 0.5066(6) 0.5548(4) 0.8144(4) 0.0558(17) Uani 1 1 d . . .
C5 C 0.4408(6) 0.4795(4) 0.8196(4) 0.0581(17) Uani 1 1 d . . .
C6 C 0.4953(7) 0.4171(5) 0.7525(5) 0.077(2) Uani 1 1 d . . .
H6A H 0.4498 0.3719 0.7546 0.092 Uiso 1 1 calc R . .
H6B H 0.4988 0.4490 0.7009 0.092 Uiso 1 1 calc R . .
C7 C 0.6095(7) 0.3736(6) 0.7557(7) 0.096(3) Uani 1 1 d . . .
H7A H 0.6375 0.3354 0.7114 0.144 Uiso 1 1 calc R . .
H7B H 0.6071 0.3404 0.8059 0.144 Uiso 1 1 calc R . .
H7C H 0.6562 0.4175 0.7519 0.144 Uiso 1 1 calc R . .
C8 C 0.4333(6) 0.4333(5) 0.9036(5) 0.070(2) Uani 1 1 d . . .
H8A H 0.5064 0.4194 0.9129 0.084 Uiso 1 1 calc R . .
H8B H 0.3915 0.4736 0.9442 0.084 Uiso 1 1 calc R . .
C9 C 0.3821(8) 0.3507(6) 0.9153(7) 0.099(3) Uani 1 1 d . . .
H9A H 0.3794 0.3270 0.9694 0.148 Uiso 1 1 calc R . .
H9B H 0.4247 0.3090 0.8773 0.148 Uiso 1 1 calc R . .
H9C H 0.3093 0.3635 0.9069 0.148 Uiso 1 1 calc R . .
C10 C 0.3284(6) 0.5188(4) 0.8095(4) 0.0544(16) Uani 1 1 d . . .
C11 C 0.2747(7) 0.5114(5) 0.7516(5) 0.066(2) Uani 1 1 d . . .
H11 H 0.2985 0.4741 0.7087 0.079 Uiso 1 1 calc R . .
C12 C 0.1769(6) 0.5696(5) 0.7669(4) 0.0603(18) Uani 1 1 d . . .
H12 H 0.1244 0.5774 0.7363 0.072 Uiso 1 1 calc R . .
C13 C 0.1726(5) 0.6126(4) 0.8347(4) 0.0510(15) Uani 1 1 d . . .
C14 C 0.0905(6) 0.6837(4) 0.8743(4) 0.0522(16) Uani 1 1 d . . .
H14A H 0.1276 0.7324 0.8795 0.063 Uiso 1 1 calc R . .
H14B H 0.0409 0.7037 0.8393 0.063 Uiso 1 1 calc R . .
C15 C -0.0566(6) 0.6124(4) 0.9712(5) 0.0591(18) Uani 1 1 d . . .
C16 C -0.1015(7) 0.5830(6) 0.9070(6) 0.081(2) Uani 1 1 d . . .
H16A H -0.0619 0.6027 0.8551 0.122 Uiso 1 1 calc R . .
H16B H -0.1772 0.6070 0.9146 0.122 Uiso 1 1 calc R . .
H16C H -0.0944 0.5204 0.9095 0.122 Uiso 1 1 calc R . .
C17 C -0.0840(6) 0.6010(5) 1.0531(6) 0.070(2) Uani 1 1 d . . .
H17 H -0.1382 0.5700 1.0829 0.084 Uiso 1 1 calc R . .
C18 C -0.0164(6) 0.6440(5) 1.0839(4) 0.0609(18) Uani 1 1 d . . .
C19 C -0.0132(9) 0.6514(7) 1.1685(5) 0.093(3) Uani 1 1 d . . .
H19A H 0.0432 0.6850 1.1709 0.139 Uiso 1 1 calc R . .
H19B H 0.0018 0.5941 1.1925 0.139 Uiso 1 1 calc R . .
H19C H -0.0824 0.6799 1.1975 0.139 Uiso 1 1 calc R . .
C20 C 0.1564(8) 0.8453(7) 1.2013(5) 0.087(3) Uani 1 1 d . . .
H20A H 0.1077 0.8168 1.1804 0.131 Uiso 1 1 calc R . .
H20B H 0.1230 0.9038 1.2148 0.131 Uiso 1 1 calc R . .
H20C H 0.1716 0.8136 1.2489 0.131 Uiso 1 1 calc R . .
C21 C 0.2604(7) 0.8481(5) 1.1389(4) 0.064(2) Uani 1 1 d . . .
C22 C 0.3516(7) 0.8825(5) 1.1425(5) 0.071(2) Uani 1 1 d . . .
H22 H 0.3617 0.9109 1.1858 0.085 Uiso 1 1 calc R . .
C23 C 0.4238(7) 0.8676(4) 1.0717(5) 0.064(2) Uani 1 1 d . . .
C24 C 0.5370(7) 0.8898(5) 1.0388(6) 0.080(2) Uani 1 1 d . . .
H24A H 0.5650 0.8679 0.9855 0.120 Uiso 1 1 calc R . .
H24B H 0.5834 0.8636 1.0736 0.120 Uiso 1 1 calc R . .
H24C H 0.5350 0.9521 1.0363 0.120 Uiso 1 1 calc R . .
C25 C 0.4183(6) 0.8011(5) 0.9417(5) 0.0632(19) Uani 1 1 d . . .
H25A H 0.4940 0.7752 0.9352 0.076 Uiso 1 1 calc R . .
H25B H 0.3784 0.7567 0.9307 0.076 Uiso 1 1 calc R . .
C26 C 0.4123(5) 0.8728(4) 0.8815(4) 0.0541(16) Uani 1 1 d . . .
C27 C 0.4934(6) 0.9119(5) 0.8317(5) 0.0638(19) Uani 1 1 d . . .
H27 H 0.5670 0.9002 0.8323 0.077 Uiso 1 1 calc R . .
C28 C 0.4479(6) 0.9730(5) 0.7793(5) 0.0629(18) Uani 1 1 d . . .
H28 H 0.4858 1.0082 0.7392 0.076 Uiso 1 1 calc R . .
C29 C 0.3384(6) 0.9711(4) 0.7980(4) 0.0541(16) Uani 1 1 d . . .
C30 C 0.2469(6) 1.0185(5) 0.7628(4) 0.0599(18) Uani 1 1 d . . .
C31 C 0.1665(6) 1.0747(5) 0.8264(5) 0.070(2) Uani 1 1 d . . .
H31A H 0.1401 1.0374 0.8730 0.084 Uiso 1 1 calc R . .
H31B H 0.1044 1.0998 0.8044 0.084 Uiso 1 1 calc R . .
C32 C 0.2132(8) 1.1487(6) 0.8546(6) 0.097(3) Uani 1 1 d . . .
H32A H 0.1578 1.1805 0.8946 0.145 Uiso 1 1 calc R . .
H32B H 0.2373 1.1873 0.8093 0.145 Uiso 1 1 calc R . .
H32C H 0.2739 1.1246 0.8776 0.145 Uiso 1 1 calc R . .
C33 C 0.2945(7) 1.0736(5) 0.6867(5) 0.075(2) Uani 1 1 d . . .
H33A H 0.3343 1.1155 0.7023 0.090 Uiso 1 1 calc R . .
H33B H 0.3462 1.0352 0.6487 0.090 Uiso 1 1 calc R . .
C34 C 0.2093(10) 1.1226(7) 0.6443(6) 0.110(3) Uani 1 1 d . . .
H34A H 0.2447 1.1552 0.5980 0.164 Uiso 1 1 calc R . .
H34B H 0.1587 1.1620 0.6810 0.164 Uiso 1 1 calc R . .
H34C H 0.1707 1.0816 0.6273 0.164 Uiso 1 1 calc R . .
C35 C 0.1895(6) 0.9490(5) 0.7394(4) 0.0594(18) Uani 1 1 d . . .
C36 C 0.0860(6) 0.9334(6) 0.7613(5) 0.073(2) Uani 1 1 d . . .
H36 H 0.0291 0.9664 0.7962 0.087 Uiso 1 1 calc R . .
C37 C 0.0781(6) 0.8575(5) 0.7220(5) 0.069(2) Uani 1 1 d . . .
H37 H 0.0153 0.8320 0.7267 0.082 Uiso 1 1 calc R . .
C38 C 0.1774(6) 0.8296(5) 0.6771(4) 0.0572(17) Uani 1 1 d . . .
C39 C 0.2171(7) 0.7525(5) 0.6266(4) 0.0630(19) Uani 1 1 d . . .
H39A H 0.2806 0.7200 0.6426 0.076 Uiso 1 1 calc R . .
H39B H 0.1608 0.7147 0.6371 0.076 Uiso 1 1 calc R . .
C40 C 0.1796(7) 0.7984(5) 0.4883(5) 0.075(2) Uani 1 1 d . . .
C41 C 0.0591(8) 0.8073(8) 0.5160(6) 0.108(3) Uani 1 1 d . . .
H41A H 0.0397 0.7926 0.5729 0.161 Uiso 1 1 calc R . .
H41B H 0.0314 0.7686 0.4871 0.161 Uiso 1 1 calc R . .
H41C H 0.0282 0.8665 0.5061 0.161 Uiso 1 1 calc R . .
C42 C 0.2443(8) 0.8123(6) 0.4150(5) 0.078(2) Uani 1 1 d . . .
H42 H 0.2208 0.8301 0.3678 0.094 Uiso 1 1 calc R . .
C43 C 0.3496(7) 0.7959(5) 0.4215(5) 0.070(2) Uani 1 1 d . . .
C44 C 0.4532(8) 0.8032(7) 0.3588(5) 0.098(3) Uani 1 1 d . . .
H44A H 0.5145 0.7874 0.3831 0.147 Uiso 1 1 calc R . .
H44B H 0.4524 0.8623 0.3372 0.147 Uiso 1 1 calc R . .
H44C H 0.4588 0.7647 0.3160 0.147 Uiso 1 1 calc R . .
C45 C 0.7273(7) 0.6801(5) 0.5036(5) 0.0663(19) Uani 1 1 d . . .
C46 C 0.7198(8) 0.6574(7) 0.4209(5) 0.089(3) Uani 1 1 d . . .
H46A H 0.6449 0.6679 0.4170 0.133 Uiso 1 1 calc R . .
H46B H 0.7479 0.5968 0.4124 0.133 Uiso 1 1 calc R . .
H46C H 0.7618 0.6929 0.3805 0.133 Uiso 1 1 calc R . .
C47 C 0.8191(7) 0.6741(6) 0.5359(5) 0.079(2) Uani 1 1 d . . .
H47 H 0.8911 0.6552 0.5101 0.094 Uiso 1 1 calc R . .
C48 C 0.7816(6) 0.7018(6) 0.6130(5) 0.072(2) Uani 1 1 d . . .
C49 C 0.8406(7) 0.7110(8) 0.6768(6) 0.101(3) Uani 1 1 d . . .
H49A H 0.7892 0.7329 0.7244 0.151 Uiso 1 1 calc R . .
H49B H 0.8924 0.7511 0.6575 0.151 Uiso 1 1 calc R . .
H49C H 0.8782 0.6551 0.6896 0.151 Uiso 1 1 calc R . .
C50 C 0.5958(6) 0.7495(4) 0.7008(4) 0.0581(17) Uani 1 1 d . . .
H50A H 0.5271 0.7768 0.6891 0.070 Uiso 1 1 calc R . .
H50B H 0.6242 0.7925 0.7256 0.070 Uiso 1 1 calc R . .
C51 C 0.2667(11) 0.5554(8) 0.4584(9) 0.122(4) Uani 1 1 d . . .
H51A H 0.2580 0.5192 0.4178 0.183 Uiso 1 1 calc R . .
H51B H 0.3287 0.5299 0.4793 0.183 Uiso 1 1 calc R . .
H51C H 0.2778 0.6126 0.4350 0.183 Uiso 1 1 calc R . .
C52 C 0.1733(13) 0.5621(8) 0.5211(10) 0.110(4) Uani 1 1 d . . .
C53 C 0.2506(12) 1.0347(9) 0.3633(11) 0.125(4) Uani 1 1 d . . .
C54 C 0.2563(13) 1.0384(10) 0.4459(11) 0.161(6) Uani 1 1 d . . .
H54A H 0.2092 1.0006 0.4792 0.241 Uiso 1 1 calc R . .
H54B H 0.2336 1.0973 0.4631 0.241 Uiso 1 1 calc R . .
H54C H 0.3301 1.0197 0.4507 0.241 Uiso 1 1 calc R . .
C55 C 0.0891(16) 0.6007(15) 1.3309(10) 0.159(6) Uani 1 1 d . . .
C56 C 0.1278(18) 0.5121(13) 1.2982(17) 0.241(11) Uani 1 1 d . . .
H56A H 0.1763 0.4799 1.3288 0.361 Uiso 1 1 calc R . .
H56B H 0.1656 0.5174 1.2425 0.361 Uiso 1 1 calc R . .
H56C H 0.0663 0.4818 1.3022 0.361 Uiso 1 1 calc R . .
C57 C 0.8220(8) 0.9375(6) 0.9297(7) 0.100(3) Uani 1 1 d . . .
H57A H 0.7787 0.9866 0.9095 0.151 Uiso 1 1 calc R . .
H57B H 0.8978 0.9443 0.9126 0.151 Uiso 1 1 calc R . .
H57C H 0.8010 0.9342 0.9877 0.151 Uiso 1 1 calc R . .
C58 C 0.8045(9) 0.8583(8) 0.8984(7) 0.098(3) Uani 1 1 d . . .
N1 N 0.5125(5) 0.6144(4) 0.7503(3) 0.0536(13) Uani 1 1 d . . .
H1 H 0.501(6) 0.600(5) 0.700(5) 0.064 Uiso 1 1 d . . .
N2 N 0.2655(5) 0.5810(4) 0.8601(4) 0.0532(14) Uani 1 1 d . . .
H2 H 0.282(6) 0.596(5) 0.899(5) 0.064 Uiso 1 1 d . . .
N3 N 0.0265(4) 0.6603(3) 0.9541(3) 0.0509(13) Uani 1 1 d . . .
N4 N 0.0517(5) 0.6795(3) 1.0226(3) 0.0548(14) Uani 1 1 d . . .
N5 N 0.2751(5) 0.8135(4) 1.0669(4) 0.0565(14) Uani 1 1 d . . .
N6 N 0.3752(5) 0.8252(3) 1.0261(4) 0.0562(14) Uani 1 1 d . . .
N7 N 0.3183(5) 0.9096(4) 0.8608(4) 0.0583(15) Uani 1 1 d . . .
H7 H 0.255(7) 0.907(5) 0.881(5) 0.070 Uiso 1 1 d . . .
N8 N 0.2461(5) 0.8861(4) 0.6871(3) 0.0553(14) Uani 1 1 d . . .
H8 H 0.310(6) 0.880(5) 0.663(5) 0.066 Uiso 1 1 d . . .
N9 N 0.2461(5) 0.7740(4) 0.5399(4) 0.0602(15) Uani 1 1 d . . .
N10 N 0.3495(5) 0.7721(4) 0.4995(3) 0.0610(15) Uani 1 1 d . . .
N11 N 0.6382(5) 0.7105(4) 0.5589(3) 0.0581(14) Uani 1 1 d . . .
N12 N 0.6731(5) 0.7242(4) 0.6248(3) 0.0578(14) Uani 1 1 d . . .
N13 N 0.0989(11) 0.5693(9) 0.5703(9) 0.148(5) Uani 1 1 d . . .
N14 N 0.2369(16) 1.0288(10) 0.3020(9) 0.196(7) Uani 1 1 d . . .
N15 N 0.0575(16) 0.6660(14) 1.3593(11) 0.222(9) Uani 1 1 d . . .
N16 N 0.7895(13) 0.7986(9) 0.8746(9) 0.176(6) Uani 1 1 d . . .
Cl1 Cl 0.27318(17) 0.61801(11) 1.05630(14) 0.0738(6) Uani 1 1 d . . .
Cl2 Cl 0.07631(14) 0.87611(11) 0.99955(12) 0.0632(5) Uani 1 1 d . . .
Cl3 Cl 0.4666(2) 0.59770(12) 0.55766(15) 0.0833(6) Uani 1 1 d . . .
Cl4 Cl 0.49710(18) 0.88730(12) 0.53985(14) 0.0753(6) Uani 1 1 d . . .
Pd1 Pd 0.16941(4) 0.74707(3) 1.03473(3) 0.04995(18) Uani 1 1 d . . .
Pd2 Pd 0.48747(5) 0.74183(3) 0.54009(3) 0.05553(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.359(9) . ?
C1 C2 1.366(10) . ?
C1 C50 1.477(10) . ?
C2 C3 1.384(11) . ?
C2 H2C 0.9300 . ?
C3 C4 1.339(10) . ?
C3 H3 0.9300 . ?
C4 N1 1.371(9) . ?
C4 C5 1.524(10) . ?
C5 C10 1.511(10) . ?
C5 C6 1.519(10) . ?
C5 C8 1.538(10) . ?
C6 C7 1.517(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.503(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.347(10) . ?
C10 N2 1.368(9) . ?
C11 C12 1.402(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(9) . ?
C12 H12 0.9300 . ?
C13 N2 1.363(8) . ?
C13 C14 1.478(9) . ?
C14 N3 1.460(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N3 1.348(9) . ?
C15 C17 1.359(11) . ?
C15 C16 1.478(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.381(11) . ?
C17 H17 0.9300 . ?
C18 N4 1.331(9) . ?
C18 C19 1.465(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.492(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N5 1.335(9) . ?
C21 C22 1.367(11) . ?
C22 C23 1.342(11) . ?
C22 H22 0.9300 . ?
C23 N6 1.360(8) . ?
C23 C24 1.500(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.458(10) . ?
C25 N6 1.466(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N7 1.358(9) . ?
C26 C27 1.361(10) . ?
C27 C28 1.405(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.360(10) . ?
C28 H28 0.9300 . ?
C29 N7 1.382(9) . ?
C29 C30 1.501(10) . ?
C30 C35 1.518(10) . ?
C30 C31 1.523(10) . ?
C30 C33 1.547(10) . ?
C31 C32 1.526(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.520(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.336(10) . ?
C35 N8 1.367(9) . ?
C36 C37 1.425(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.339(10) . ?
C37 H37 0.9300 . ?
C38 N8 1.375(9) . ?
C38 C39 1.479(10) . ?
C39 N9 1.460(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C42 1.345(12) . ?
C40 N9 1.356(10) . ?
C40 C41 1.482(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.356(12) . ?
C42 H42 0.9300 . ?
C43 N10 1.352(9) . ?
C43 C44 1.500(12) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N11 1.339(9) . ?
C45 C47 1.394(11) . ?
C45 C46 1.506(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.364(11) . ?
C47 H47 0.9300 . ?
C48 N12 1.341(9) . ?
C48 C49 1.487(11) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N12 1.466(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.392(18) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 N13 1.103(17) . ?
C53 N14 1.110(18) . ?
C53 C54 1.43(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 N15 1.13(2) . ?
C55 C56 1.49(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.442(15) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 N16 1.099(14) . ?
N1 H1 0.96(7) . ?
N2 H2 0.80(7) . ?
N3 N4 1.347(7) . ?
N4 Pd1 2.013(6) . ?
N5 N6 1.331(8) . ?
N5 Pd1 2.010(6) . ?
N7 H7 0.81(8) . ?
N8 H8 0.81(8) . ?
N9 N10 1.330(8) . ?
N10 Pd2 2.015(6) . ?
N11 N12 1.344(8) . ?
N11 Pd2 2.001(6) . ?
Cl1 Pd1 2.2769(18) . ?
Cl2 Pd1 2.2773(17) . ?
Cl3 Pd2 2.279(2) . ?
Cl4 Pd2 2.2761(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 106.0(6) . . ?
N1 C1 C50 123.1(6) . . ?
C2 C1 C50 131.0(7) . . ?
C1 C2 C3 109.2(7) . . ?
C1 C2 H2C 125.4 . . ?
C3 C2 H2C 125.4 . . ?
C4 C3 C2 107.1(6) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C3 C4 N1 108.3(6) . . ?
C3 C4 C5 131.7(7) . . ?
N1 C4 C5 120.1(6) . . ?
C10 C5 C6 110.0(6) . . ?
C10 C5 C4 107.1(5) . . ?
C6 C5 C4 109.7(6) . . ?
C10 C5 C8 110.3(6) . . ?
C6 C5 C8 111.3(6) . . ?
C4 C5 C8 108.2(6) . . ?
C7 C6 C5 115.1(7) . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C5 115.0(8) . . ?
C9 C8 H8A 108.5 . . ?
C5 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C5 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N2 106.8(6) . . ?
C11 C10 C5 132.0(6) . . ?
N2 C10 C5 120.9(6) . . ?
C10 C11 C12 108.5(6) . . ?
C10 C11 H11 125.8 . . ?
C12 C11 H11 125.8 . . ?
C13 C12 C11 107.7(6) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 N2 106.7(6) . . ?
C12 C13 C14 129.8(6) . . ?
N2 C13 C14 123.5(6) . . ?
N3 C14 C13 115.1(5) . . ?
N3 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 C17 106.4(6) . . ?
N3 C15 C16 121.8(7) . . ?
C17 C15 C16 131.8(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 107.4(7) . . ?
C15 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
N4 C18 C17 108.8(7) . . ?
N4 C18 C19 122.5(7) . . ?
C17 C18 C19 128.7(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 109.7(8) . . ?
N5 C21 C20 120.9(7) . . ?
C22 C21 C20 129.4(7) . . ?
C23 C22 C21 106.9(7) . . ?
C23 C22 H22 126.6 . . ?
C21 C22 H22 126.6 . . ?
C22 C23 N6 106.9(7) . . ?
C22 C23 C24 132.5(7) . . ?
N6 C23 C24 120.6(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N6 115.3(6) . . ?
C26 C25 H25A 108.4 . . ?
N6 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
N6 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
N7 C26 C27 106.0(7) . . ?
N7 C26 C25 123.7(7) . . ?
C27 C26 C25 130.1(7) . . ?
C26 C27 C28 109.1(6) . . ?
C26 C27 H27 125.5 . . ?
C28 C27 H27 125.5 . . ?
C29 C28 C27 107.5(7) . . ?
C29 C28 H28 126.2 . . ?
C27 C28 H28 126.2 . . ?
C28 C29 N7 106.4(6) . . ?
C28 C29 C30 133.0(7) . . ?
N7 C29 C30 120.6(6) . . ?
C29 C30 C35 106.7(6) . . ?
C29 C30 C31 109.9(6) . . ?
C35 C30 C31 109.1(6) . . ?
C29 C30 C33 109.4(6) . . ?
C35 C30 C33 109.8(6) . . ?
C31 C30 C33 111.8(6) . . ?
C30 C31 C32 114.7(7) . . ?
C30 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C30 114.2(8) . . ?
C34 C33 H33A 108.7 . . ?
C30 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C30 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N8 107.3(7) . . ?
C36 C35 C30 132.0(7) . . ?
N8 C35 C30 120.6(6) . . ?
C35 C36 C37 108.0(7) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 H36 126.0 . . ?
C38 C37 C36 107.6(7) . . ?
C38 C37 H37 126.2 . . ?
C36 C37 H37 126.2 . . ?
C37 C38 N8 107.2(6) . . ?
C37 C38 C39 130.8(7) . . ?
N8 C38 C39 122.0(7) . . ?
N9 C39 C38 113.9(6) . . ?
N9 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
N9 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C42 C40 N9 106.9(8) . . ?
C42 C40 C41 131.3(9) . . ?
N9 C40 C41 121.8(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 C43 108.3(8) . . ?
C40 C42 H42 125.8 . . ?
C43 C42 H42 125.8 . . ?
N10 C43 C42 107.8(7) . . ?
N10 C43 C44 122.1(7) . . ?
C42 C43 C44 130.1(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 C47 109.5(7) . . ?
N11 C45 C46 121.3(7) . . ?
C47 C45 C46 129.2(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C45 105.9(7) . . ?
C48 C47 H47 127.0 . . ?
C45 C47 H47 127.0 . . ?
N12 C48 C47 107.2(7) . . ?
N12 C48 C49 121.8(7) . . ?
C47 C48 C49 131.0(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 C50 C1 112.7(6) . . ?
N12 C50 H50A 109.1 . . ?
C1 C50 H50A 109.1 . . ?
N12 C50 H50B 109.1 . . ?
C1 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N13 C52 C51 178.4(16) . . ?
N14 C53 C54 173.3(19) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N15 C55 C56 177(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N16 C58 C57 178.9(14) . . ?
C1 N1 C4 109.4(6) . . ?
C1 N1 H1 125(4) . . ?
C4 N1 H1 121(4) . . ?
C13 N2 C10 110.4(6) . . ?
C13 N2 H2 126(5) . . ?
C10 N2 H2 124(5) . . ?
C15 N3 N4 110.6(6) . . ?
C15 N3 C14 127.5(6) . . ?
N4 N3 C14 121.8(5) . . ?
C18 N4 N3 106.9(6) . . ?
C18 N4 Pd1 124.7(5) . . ?
N3 N4 Pd1 128.4(5) . . ?
N6 N5 C21 106.4(6) . . ?
N6 N5 Pd1 128.3(4) . . ?
C21 N5 Pd1 125.0(6) . . ?
N5 N6 C23 110.2(6) . . ?
N5 N6 C25 122.4(5) . . ?
C23 N6 C25 127.3(7) . . ?
C26 N7 C29 111.0(6) . . ?
C26 N7 H7 133(6) . . ?
C29 N7 H7 115(6) . . ?
C35 N8 C38 109.8(6) . . ?
C35 N8 H8 129(6) . . ?
C38 N8 H8 121(6) . . ?
N10 N9 C40 109.4(6) . . ?
N10 N9 C39 121.7(6) . . ?
C40 N9 C39 129.0(7) . . ?
N9 N10 C43 107.7(6) . . ?
N9 N10 Pd2 129.5(5) . . ?
C43 N10 Pd2 122.9(6) . . ?
C45 N11 N12 106.1(6) . . ?
C45 N11 Pd2 125.6(5) . . ?
N12 N11 Pd2 127.9(5) . . ?
C48 N12 N11 111.2(6) . . ?
C48 N12 C50 127.1(6) . . ?
N11 N12 C50 121.2(6) . . ?
N5 Pd1 N4 170.3(2) . . ?
N5 Pd1 Cl1 90.58(16) . . ?
N4 Pd1 Cl1 88.85(16) . . ?
N5 Pd1 Cl2 89.39(16) . . ?
N4 Pd1 Cl2 92.19(16) . . ?
Cl1 Pd1 Cl2 173.98(8) . . ?
N11 Pd2 N10 169.5(2) . . ?
N11 Pd2 Cl4 91.72(17) . . ?
N10 Pd2 Cl4 88.72(17) . . ?
N11 Pd2 Cl3 89.04(17) . . ?
N10 Pd2 Cl3 91.88(18) . . ?
Cl4 Pd2 Cl3 172.54(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
N1 C1 C2 C3 0.0(8) . . . . ?
C50 C1 C2 C3 177.9(7) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 N1 0.1(8) . . . . ?
C2 C3 C4 C5 179.6(7) . . . . ?
C3 C4 C5 C10 128.8(8) . . . . ?
N1 C4 C5 C10 -51.8(8) . . . . ?
C3 C4 C5 C6 -111.8(9) . . . . ?
N1 C4 C5 C6 67.6(8) . . . . ?
C3 C4 C5 C8 9.8(10) . . . . ?
N1 C4 C5 C8 -170.7(6) . . . . ?
C10 C5 C6 C7 179.6(7) . . . . ?
C4 C5 C6 C7 62.0(9) . . . . ?
C8 C5 C6 C7 -57.8(10) . . . . ?
C10 C5 C8 C9 70.0(8) . . . . ?
C6 C5 C8 C9 -52.5(9) . . . . ?
C4 C5 C8 C9 -173.1(7) . . . . ?
C6 C5 C10 C11 -3.9(11) . . . . ?
C4 C5 C10 C11 115.3(8) . . . . ?
C8 C5 C10 C11 -127.2(8) . . . . ?
C6 C5 C10 N2 -176.2(6) . . . . ?
C4 C5 C10 N2 -57.0(8) . . . . ?
C8 C5 C10 N2 60.6(8) . . . . ?
N2 C10 C11 C12 -0.3(8) . . . . ?
C5 C10 C11 C12 -173.4(7) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C11 C12 C13 N2 -0.2(8) . . . . ?
C11 C12 C13 C14 176.4(7) . . . . ?
C12 C13 C14 N3 113.2(8) . . . . ?
N2 C13 C14 N3 -70.7(8) . . . . ?
N3 C15 C17 C18 0.8(8) . . . . ?
C16 C15 C17 C18 -178.8(8) . . . . ?
C15 C17 C18 N4 -1.0(8) . . . . ?
C15 C17 C18 C19 180.0(8) . . . . ?
N5 C21 C22 C23 -0.7(9) . . . . ?
C20 C21 C22 C23 179.0(8) . . . . ?
C21 C22 C23 N6 0.5(8) . . . . ?
C21 C22 C23 C24 179.4(8) . . . . ?
N6 C25 C26 N7 -74.3(9) . . . . ?
N6 C25 C26 C27 111.0(8) . . . . ?
N7 C26 C27 C28 -0.6(8) . . . . ?
C25 C26 C27 C28 174.9(7) . . . . ?
C26 C27 C28 C29 0.4(8) . . . . ?
C27 C28 C29 N7 -0.1(8) . . . . ?
C27 C28 C29 C30 -178.0(7) . . . . ?
C28 C29 C30 C35 124.0(8) . . . . ?
N7 C29 C30 C35 -53.7(8) . . . . ?
C28 C29 C30 C31 -117.8(9) . . . . ?
N7 C29 C30 C31 64.4(8) . . . . ?
C28 C29 C30 C33 5.3(11) . . . . ?
N7 C29 C30 C33 -172.4(6) . . . . ?
C29 C30 C31 C32 64.3(9) . . . . ?
C35 C30 C31 C32 -179.0(7) . . . . ?
C33 C30 C31 C32 -57.4(9) . . . . ?
C29 C30 C33 C34 178.3(7) . . . . ?
C35 C30 C33 C34 61.6(9) . . . . ?
C31 C30 C33 C34 -59.7(9) . . . . ?
C29 C30 C35 C36 122.2(9) . . . . ?
C31 C30 C35 C36 3.5(12) . . . . ?
C33 C30 C35 C36 -119.4(9) . . . . ?
C29 C30 C35 N8 -56.9(8) . . . . ?
C31 C30 C35 N8 -175.5(6) . . . . ?
C33 C30 C35 N8 61.6(9) . . . . ?
N8 C35 C36 C37 0.7(9) . . . . ?
C30 C35 C36 C37 -178.4(8) . . . . ?
C35 C36 C37 C38 -0.2(10) . . . . ?
C36 C37 C38 N8 -0.3(9) . . . . ?
C36 C37 C38 C39 177.5(7) . . . . ?
C37 C38 C39 N9 111.3(9) . . . . ?
N8 C38 C39 N9 -71.2(9) . . . . ?
N9 C40 C42 C43 0.4(9) . . . . ?
C41 C40 C42 C43 179.1(10) . . . . ?
C40 C42 C43 N10 -0.2(10) . . . . ?
C40 C42 C43 C44 -178.5(9) . . . . ?
N11 C45 C47 C48 0.3(10) . . . . ?
C46 C45 C47 C48 -179.3(9) . . . . ?
C45 C47 C48 N12 -0.9(10) . . . . ?
C45 C47 C48 C49 -179.1(10) . . . . ?
N1 C1 C50 N12 -75.2(8) . . . . ?
C2 C1 C50 N12 107.2(8) . . . . ?
C2 C1 N1 C4 0.1(7) . . . . ?
C50 C1 N1 C4 -178.0(6) . . . . ?
C3 C4 N1 C1 -0.1(8) . . . . ?
C5 C4 N1 C1 -179.6(6) . . . . ?
C12 C13 N2 C10 0.0(8) . . . . ?
C14 C13 N2 C10 -176.8(6) . . . . ?
C11 C10 N2 C13 0.2(8) . . . . ?
C5 C10 N2 C13 174.2(6) . . . . ?
C17 C15 N3 N4 -0.3(7) . . . . ?
C16 C15 N3 N4 179.4(6) . . . . ?
C17 C15 N3 C14 174.5(6) . . . . ?
C16 C15 N3 C14 -5.9(10) . . . . ?
C13 C14 N3 C15 -76.1(8) . . . . ?
C13 C14 N3 N4 98.1(7) . . . . ?
C17 C18 N4 N3 0.8(7) . . . . ?
C19 C18 N4 N3 179.9(7) . . . . ?
C17 C18 N4 Pd1 -178.5(5) . . . . ?
C19 C18 N4 Pd1 0.6(10) . . . . ?
C15 N3 N4 C18 -0.4(7) . . . . ?
C14 N3 N4 C18 -175.4(5) . . . . ?
C15 N3 N4 Pd1 178.9(4) . . . . ?
C14 N3 N4 Pd1 3.8(8) . . . . ?
C22 C21 N5 N6 0.7(8) . . . . ?
C20 C21 N5 N6 -179.1(7) . . . . ?
C22 C21 N5 Pd1 175.3(5) . . . . ?
C20 C21 N5 Pd1 -4.5(10) . . . . ?
C21 N5 N6 C23 -0.4(7) . . . . ?
Pd1 N5 N6 C23 -174.7(4) . . . . ?
C21 N5 N6 C25 -175.5(6) . . . . ?
Pd1 N5 N6 C25 10.1(9) . . . . ?
C22 C23 N6 N5 -0.1(8) . . . . ?
C24 C23 N6 N5 -179.2(6) . . . . ?
C22 C23 N6 C25 174.8(6) . . . . ?
C24 C23 N6 C25 -4.3(10) . . . . ?
C26 C25 N6 N5 98.4(8) . . . . ?
C26 C25 N6 C23 -75.8(9) . . . . ?
C27 C26 N7 C29 0.5(7) . . . . ?
C25 C26 N7 C29 -175.3(6) . . . . ?
C28 C29 N7 C26 -0.3(8) . . . . ?
C30 C29 N7 C26 178.0(6) . . . . ?
C36 C35 N8 C38 -0.9(8) . . . . ?
C30 C35 N8 C38 178.3(6) . . . . ?
C37 C38 N8 C35 0.8(8) . . . . ?
C39 C38 N8 C35 -177.3(6) . . . . ?
C42 C40 N9 N10 -0.5(9) . . . . ?
C41 C40 N9 N10 -179.3(8) . . . . ?
C42 C40 N9 C39 179.1(7) . . . . ?
C41 C40 N9 C39 0.3(13) . . . . ?
C38 C39 N9 N10 102.8(8) . . . . ?
C38 C39 N9 C40 -76.8(9) . . . . ?
C40 N9 N10 C43 0.4(8) . . . . ?
C39 N9 N10 C43 -179.3(6) . . . . ?
C40 N9 N10 Pd2 179.7(5) . . . . ?
C39 N9 N10 Pd2 0.0(9) . . . . ?
C42 C43 N10 N9 -0.1(9) . . . . ?
C44 C43 N10 N9 178.3(8) . . . . ?
C42 C43 N10 Pd2 -179.5(5) . . . . ?
C44 C43 N10 Pd2 -1.1(11) . . . . ?
C47 C45 N11 N12 0.5(8) . . . . ?
C46 C45 N11 N12 -179.9(7) . . . . ?
C47 C45 N11 Pd2 173.9(5) . . . . ?
C46 C45 N11 Pd2 -6.4(10) . . . . ?
C47 C48 N12 N11 1.3(9) . . . . ?
C49 C48 N12 N11 179.7(8) . . . . ?
C47 C48 N12 C50 173.6(7) . . . . ?
C49 C48 N12 C50 -8.0(13) . . . . ?
C45 N11 N12 C48 -1.1(8) . . . . ?
Pd2 N11 N12 C48 -174.4(5) . . . . ?
C45 N11 N12 C50 -173.9(6) . . . . ?
Pd2 N11 N12 C50 12.8(9) . . . . ?
C1 C50 N12 C48 -73.7(9) . . . . ?
C1 C50 N12 N11 97.8(7) . . . . ?
N6 N5 Pd1 N4 158.7(11) . . . . ?
C21 N5 Pd1 N4 -14.7(16) . . . . ?
N6 N5 Pd1 Cl1 72.0(5) . . . . ?
C21 N5 Pd1 Cl1 -101.3(5) . . . . ?
N6 N5 Pd1 Cl2 -101.9(5) . . . . ?
C21 N5 Pd1 Cl2 84.7(5) . . . . ?
C18 N4 Pd1 N5 -9.2(16) . . . . ?
N3 N4 Pd1 N5 171.6(11) . . . . ?
C18 N4 Pd1 Cl1 77.6(5) . . . . ?
N3 N4 Pd1 Cl1 -101.6(5) . . . . ?
C18 N4 Pd1 Cl2 -108.4(5) . . . . ?
N3 N4 Pd1 Cl2 72.5(5) . . . . ?
C45 N11 Pd2 N10 -13.4(16) . . . . ?
N12 N11 Pd2 N10 158.6(11) . . . . ?
C45 N11 Pd2 Cl4 -105.7(6) . . . . ?
N12 N11 Pd2 Cl4 66.3(5) . . . . ?
C45 N11 Pd2 Cl3 81.8(6) . . . . ?
N12 N11 Pd2 Cl3 -106.2(5) . . . . ?
N9 N10 Pd2 N11 166.1(10) . . . . ?
C43 N10 Pd2 N11 -14.6(16) . . . . ?
N9 N10 Pd2 Cl4 -101.3(6) . . . . ?
C43 N10 Pd2 Cl4 77.9(6) . . . . ?
N9 N10 Pd2 Cl3 71.2(6) . . . . ?
C43 N10 Pd2 Cl3 -109.5(6) . . . . ?

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
N1 H1 Cl3 0.96(7) 2.56(7) 3.503(6) 167(6) .
N2 H2 Cl1 0.80(7) 2.70(8) 3.460(6) 159(7) .
N7 H7 Cl2 0.81(8) 2.73(8) 3.491(7) 157(7) .
N8 H8 Cl4 0.81(8) 2.79(8) 3.564(6) 161(7) .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.422
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.109
