# 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_shelx
_audit_block_doi                 10.5517/ccycxls
_database_code_depnum_ccdc_archive 'CCDC 875396'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H35 Cl2 N3 Pd'
_chemical_formula_weight         710.99

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'

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

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

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

_cell_length_a                   11.6715(2)
_cell_length_b                   13.6877(2)
_cell_length_c                   20.5488(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3282.79(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6771
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.760
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 19.64
_diffrn_reflns_number            23091
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.641
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7149
_reflns_number_gt                5389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

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

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

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.046(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7149
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_restrained_S_all      0.869
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.70037(3) 0.40272(3) 0.12022(2) 0.01880(9) Uani 1 1 d . . . . .
Cl1 Cl 0.61414(11) 0.48359(9) 0.20711(6) 0.0221(3) Uani 1 1 d . . . . .
Cl2 Cl 0.79015(14) 0.32797(9) 0.03322(6) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.9063(3) 0.5209(3) 0.14079(19) 0.0212(10) Uani 1 1 d . . . . .
N2 N 0.7932(4) 0.5881(3) 0.06906(17) 0.0206(9) Uani 1 1 d . . . . .
N3 N 0.5918(4) 0.2816(3) 0.1317(2) 0.0218(10) Uani 1 1 d . . . . .
C1 C 0.8057(5) 0.5124(3) 0.1103(2) 0.0199(11) Uani 1 1 d . . . . .
C2 C 0.8936(5) 0.6530(4) 0.0712(3) 0.0336(15) Uani 1 1 d . . . . .
H2A H 0.9346 0.6528 0.0290 0.040 Uiso 1 1 calc R U . . .
H2B H 0.8707 0.7208 0.0817 0.040 Uiso 1 1 calc R U . . .
C3 C 0.9641(5) 0.6120(4) 0.1223(4) 0.0544(19) Uani 1 1 d . . . . .
H3A H 0.9689 0.6572 0.1598 0.065 Uiso 1 1 calc R U . . .
H3B H 1.0425 0.5986 0.1062 0.065 Uiso 1 1 calc R U . . .
C4 C 0.9672(4) 0.4614(4) 0.1904(3) 0.0210(13) Uani 1 1 d . . . . .
C5 C 1.0887(5) 0.4405(4) 0.1669(3) 0.0249(13) Uani 1 1 d . . . . .
C6 C 1.1229(4) 0.3920(4) 0.1121(3) 0.0346(14) Uani 1 1 d . . . . .
H6 H 1.0680 0.3662 0.0826 0.042 Uiso 1 1 calc R U . . .
C7 C 1.2401(5) 0.3811(4) 0.1003(3) 0.0406(17) Uani 1 1 d . . . . .
H7 H 1.2658 0.3473 0.0626 0.049 Uiso 1 1 calc R U . . .
C8 C 1.3179(5) 0.4194(4) 0.1433(3) 0.0439(17) Uani 1 1 d . . . . .
H8 H 1.3974 0.4117 0.1348 0.053 Uiso 1 1 calc R U . . .
C9 C 1.2844(5) 0.4687(4) 0.1983(3) 0.0387(15) Uani 1 1 d . . . . .
H9 H 1.3396 0.4946 0.2275 0.046 Uiso 1 1 calc R U . . .
C10 C 1.1688(4) 0.4796(4) 0.2103(3) 0.0265(14) Uani 1 1 d . . . . .
C11 C 1.1062(5) 0.5288(4) 0.2635(3) 0.0267(13) Uani 1 1 d . . . . .
C12 C 1.1451(5) 0.5777(4) 0.3191(3) 0.0387(16) Uani 1 1 d . . . . .
H12 H 1.2248 0.5841 0.3276 0.046 Uiso 1 1 calc R U . . .
C13 C 1.0661(6) 0.6160(4) 0.3608(3) 0.0447(18) Uani 1 1 d . . . . .
H13 H 1.0918 0.6486 0.3989 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9497(6) 0.6088(4) 0.3494(3) 0.0435(16) Uani 1 1 d . . . . .
H14 H 0.8966 0.6366 0.3791 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9106(5) 0.5603(4) 0.2936(3) 0.0334(14) Uani 1 1 d . . . . .
H15 H 0.8309 0.5548 0.2851 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9890(5) 0.5209(4) 0.2516(3) 0.0250(13) Uani 1 1 d . . . . .
C17 C 0.9058(4) 0.3649(3) 0.2072(3) 0.0236(12) Uani 1 1 d . . . . .
H17A H 0.8276 0.3798 0.2230 0.028 Uiso 1 1 calc R U . . .
H17B H 0.8985 0.3251 0.1672 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9691(5) 0.3057(4) 0.2589(3) 0.0315(15) Uani 1 1 d . . . . .
H18A H 0.9267 0.2454 0.2678 0.047 Uiso 1 1 calc R U . . .
H18B H 1.0460 0.2895 0.2432 0.047 Uiso 1 1 calc R U . . .
H18C H 0.9751 0.3443 0.2990 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6915(5) 0.6268(3) 0.0344(2) 0.0210(11) Uani 1 1 d . . . . .
C20 C 0.7289(4) 0.6636(3) -0.0325(2) 0.0201(12) Uani 1 1 d . . . . .
C21 C 0.7693(4) 0.6103(4) -0.0840(2) 0.0278(13) Uani 1 1 d . . . . .
H21 H 0.7770 0.5414 -0.0808 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7989(5) 0.6588(4) -0.1409(2) 0.0335(13) Uani 1 1 d . . . . .
H22 H 0.8262 0.6232 -0.1774 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7883(5) 0.7598(4) -0.1442(3) 0.0333(14) Uani 1 1 d . . . . .
H23 H 0.8098 0.7926 -0.1830 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7479(4) 0.8129(4) -0.0932(3) 0.0300(14) Uani 1 1 d . . . . .
H24 H 0.7412 0.8820 -0.0962 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7169(5) 0.7648(3) -0.0371(2) 0.0222(12) Uani 1 1 d . . . . .
C26 C 0.6739(4) 0.8021(4) 0.0260(2) 0.0230(13) Uani 1 1 d . . . . .
C27 C 0.6533(4) 0.8962(4) 0.0482(3) 0.0337(14) Uani 1 1 d . . . . .
H27 H 0.6628 0.9508 0.0202 0.040 Uiso 1 1 calc R U . . .
C28 C 0.6189(5) 0.9087(5) 0.1116(3) 0.0389(14) Uani 1 1 d . . . . .
H28 H 0.6050 0.9730 0.1271 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6040(5) 0.8316(4) 0.1529(3) 0.0395(15) Uani 1 1 d . . . . .
H29 H 0.5809 0.8428 0.1966 0.047 Uiso 1 1 calc R U . . .
C30 C 0.6228(4) 0.7363(4) 0.1310(3) 0.0319(14) Uani 1 1 d . . . . .
H30 H 0.6121 0.6820 0.1591 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6575(4) 0.7230(4) 0.0669(2) 0.0207(12) Uani 1 1 d . . . . .
C32 C 0.5915(5) 0.5542(3) 0.0293(3) 0.0255(13) Uani 1 1 d . . . . .
H32A H 0.6192 0.4935 0.0084 0.031 Uiso 1 1 calc R U . . .
H32B H 0.5650 0.5373 0.0737 0.031 Uiso 1 1 calc R U . . .
C33 C 0.4900(4) 0.5945(4) -0.0098(2) 0.0291(12) Uani 1 1 d . . . . .
H33A H 0.4290 0.5453 -0.0115 0.044 Uiso 1 1 calc R U . . .
H33B H 0.4610 0.6538 0.0111 0.044 Uiso 1 1 calc R U . . .
H33C H 0.5151 0.6099 -0.0542 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5693(5) 0.2499(4) 0.1913(3) 0.0283(14) Uani 1 1 d . . . . .
H34 H 0.6024 0.2836 0.2271 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5007(5) 0.1709(4) 0.2039(3) 0.0384(16) Uani 1 1 d . . . . .
H35 H 0.4865 0.1505 0.2473 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4532(5) 0.1221(4) 0.1526(3) 0.0385(16) Uani 1 1 d . . . . .
H36 H 0.4052 0.0671 0.1597 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4756(6) 0.1537(4) 0.0915(3) 0.0437(18) Uani 1 1 d . . . . .
H37 H 0.4433 0.1208 0.0551 0.052 Uiso 1 1 calc R U . . .
C38 C 0.5453(5) 0.2335(4) 0.0822(3) 0.0343(15) Uani 1 1 d . . . . .
H38 H 0.5607 0.2548 0.0390 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.951(5) . ?
Pd1 N3 2.100(4) . ?
Pd1 Cl2 2.3110(13) . ?
Pd1 Cl1 2.3295(13) . ?
N1 C1 1.336(6) . ?
N1 C3 1.467(6) . ?
N1 C4 1.487(6) . ?
N2 C1 1.347(5) . ?
N2 C2 1.471(6) . ?
N2 C19 1.482(6) . ?
N3 C38 1.328(6) . ?
N3 C34 1.327(6) . ?
C2 C3 1.448(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C16 1.519(7) . ?
C4 C5 1.525(8) . ?
C4 C17 1.541(6) . ?
C5 C6 1.367(7) . ?
C5 C10 1.398(7) . ?
C6 C7 1.397(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.478(7) . ?
C11 C16 1.394(7) . ?
C11 C12 1.399(7) . ?
C12 C13 1.363(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C17 C18 1.527(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C31 1.528(6) . ?
C19 C20 1.528(6) . ?
C19 C32 1.536(7) . ?
C20 C21 1.369(6) . ?
C20 C25 1.395(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.360(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.481(7) . ?
C26 C31 1.384(7) . ?
C26 C27 1.387(7) . ?
C27 C28 1.373(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(7) . ?
C30 H30 0.9500 . ?
C32 C33 1.535(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.369(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.365(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.354(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 178.03(19) . . ?
C1 Pd1 Cl2 88.51(13) . . ?
N3 Pd1 Cl2 90.61(12) . . ?
C1 Pd1 Cl1 89.24(13) . . ?
N3 Pd1 Cl1 91.64(11) . . ?
Cl2 Pd1 Cl1 177.74(5) . . ?
C1 N1 C3 111.0(4) . . ?
C1 N1 C4 133.9(4) . . ?
C3 N1 C4 115.0(4) . . ?
C1 N2 C2 111.1(4) . . ?
C1 N2 C19 131.6(4) . . ?
C2 N2 C19 115.9(4) . . ?
C38 N3 C34 117.7(5) . . ?
C38 N3 Pd1 123.5(4) . . ?
C34 N3 Pd1 118.8(4) . . ?
N1 C1 N2 108.8(4) . . ?
N1 C1 Pd1 124.9(3) . . ?
N2 C1 Pd1 126.1(4) . . ?
C3 C2 N2 103.9(4) . . ?
C3 C2 H2A 111.0 . . ?
N2 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
N2 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C2 C3 N1 104.8(4) . . ?
C2 C3 H3A 110.8 . . ?
N1 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
N1 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
N1 C4 C16 110.7(4) . . ?
N1 C4 C5 109.3(4) . . ?
C16 C4 C5 101.9(4) . . ?
N1 C4 C17 113.6(4) . . ?
C16 C4 C17 110.6(4) . . ?
C5 C4 C17 110.1(4) . . ?
C6 C5 C10 121.1(5) . . ?
C6 C5 C4 128.5(5) . . ?
C10 C5 C4 110.3(5) . . ?
C5 C6 C7 118.7(6) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 119.7(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 122.0(6) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 118.6(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C9 C10 C5 119.9(6) . . ?
C9 C10 C11 131.7(5) . . ?
C5 C10 C11 108.5(5) . . ?
C16 C11 C12 120.0(6) . . ?
C16 C11 C10 108.6(5) . . ?
C12 C11 C10 131.5(5) . . ?
C13 C12 C11 118.5(6) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 122.1(6) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 121.0(5) . . ?
C15 C16 C4 128.4(5) . . ?
C11 C16 C4 110.6(5) . . ?
C18 C17 C4 112.7(4) . . ?
C18 C17 H17A 109.1 . . ?
C4 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C4 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C31 107.8(4) . . ?
N2 C19 C20 108.8(4) . . ?
C31 C19 C20 100.6(4) . . ?
N2 C19 C32 114.2(4) . . ?
C31 C19 C32 112.9(4) . . ?
C20 C19 C32 111.6(4) . . ?
C21 C20 C25 120.8(5) . . ?
C21 C20 C19 128.2(4) . . ?
C25 C20 C19 111.0(4) . . ?
C20 C21 C22 118.8(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 119.7(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 121.7(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C20 120.3(5) . . ?
C24 C25 C26 131.0(5) . . ?
C20 C25 C26 108.6(4) . . ?
C31 C26 C27 120.2(5) . . ?
C31 C26 C25 107.9(4) . . ?
C27 C26 C25 131.9(5) . . ?
C28 C27 C26 118.6(6) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C29 C28 C27 122.0(6) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 118.2(5) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C26 C31 C30 120.9(5) . . ?
C26 C31 C19 111.9(4) . . ?
C30 C31 C19 127.0(5) . . ?
C33 C32 C19 113.0(4) . . ?
C33 C32 H32A 109.0 . . ?
C19 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C19 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C35 123.2(5) . . ?
N3 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C36 C35 C34 118.6(6) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C37 C36 C35 118.8(5) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 119.8(6) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
N3 C38 C37 122.0(5) . . ?
N3 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?

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
C3 N1 C1 N2 3.7(6) . . . . ?
C4 N1 C1 N2 -179.7(5) . . . . ?
C3 N1 C1 Pd1 179.9(4) . . . . ?
C4 N1 C1 Pd1 -3.5(7) . . . . ?
C2 N2 C1 N1 0.5(5) . . . . ?
C19 N2 C1 N1 -165.0(4) . . . . ?
C2 N2 C1 Pd1 -175.6(4) . . . . ?
C19 N2 C1 Pd1 18.9(7) . . . . ?
C1 N2 C2 C3 -4.4(6) . . . . ?
C19 N2 C2 C3 163.6(5) . . . . ?
N2 C2 C3 N1 6.2(7) . . . . ?
C1 N1 C3 C2 -6.4(7) . . . . ?
C4 N1 C3 C2 176.3(5) . . . . ?
C1 N1 C4 C16 -120.0(6) . . . . ?
C3 N1 C4 C16 56.5(6) . . . . ?
C1 N1 C4 C5 128.5(6) . . . . ?
C3 N1 C4 C5 -55.0(6) . . . . ?
C1 N1 C4 C17 5.1(7) . . . . ?
C3 N1 C4 C17 -178.3(5) . . . . ?
N1 C4 C5 C6 -60.4(7) . . . . ?
C16 C4 C5 C6 -177.6(5) . . . . ?
C17 C4 C5 C6 65.0(7) . . . . ?
N1 C4 C5 C10 119.2(5) . . . . ?
C16 C4 C5 C10 2.1(5) . . . . ?
C17 C4 C5 C10 -115.3(5) . . . . ?
C10 C5 C6 C7 0.6(8) . . . . ?
C4 C5 C6 C7 -179.7(5) . . . . ?
C5 C6 C7 C8 -0.4(9) . . . . ?
C6 C7 C8 C9 0.1(9) . . . . ?
C7 C8 C9 C10 0.0(9) . . . . ?
C8 C9 C10 C5 0.3(8) . . . . ?
C8 C9 C10 C11 -179.1(5) . . . . ?
C6 C5 C10 C9 -0.6(8) . . . . ?
C4 C5 C10 C9 179.7(5) . . . . ?
C6 C5 C10 C11 179.0(5) . . . . ?
C4 C5 C10 C11 -0.8(6) . . . . ?
C9 C10 C11 C16 178.4(6) . . . . ?
C5 C10 C11 C16 -1.1(6) . . . . ?
C9 C10 C11 C12 -1.6(10) . . . . ?
C5 C10 C11 C12 179.0(5) . . . . ?
C16 C11 C12 C13 0.6(8) . . . . ?
C10 C11 C12 C13 -179.5(5) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
C12 C13 C14 C15 0.5(9) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C14 C15 C16 C11 -0.2(8) . . . . ?
C14 C15 C16 C4 176.7(5) . . . . ?
C12 C11 C16 C15 -0.1(8) . . . . ?
C10 C11 C16 C15 179.9(5) . . . . ?
C12 C11 C16 C4 -177.5(4) . . . . ?
C10 C11 C16 C4 2.5(6) . . . . ?
N1 C4 C16 C15 63.9(7) . . . . ?
C5 C4 C16 C15 -180.0(5) . . . . ?
C17 C4 C16 C15 -62.9(7) . . . . ?
N1 C4 C16 C11 -118.9(5) . . . . ?
C5 C4 C16 C11 -2.8(5) . . . . ?
C17 C4 C16 C11 114.3(5) . . . . ?
N1 C4 C17 C18 -179.2(4) . . . . ?
C16 C4 C17 C18 -54.0(6) . . . . ?
C5 C4 C17 C18 57.9(6) . . . . ?
C1 N2 C19 C31 107.4(5) . . . . ?
C2 N2 C19 C31 -57.5(5) . . . . ?
C1 N2 C19 C20 -144.3(4) . . . . ?
C2 N2 C19 C20 50.7(5) . . . . ?
C1 N2 C19 C32 -18.9(7) . . . . ?
C2 N2 C19 C32 176.1(4) . . . . ?
N2 C19 C20 C21 66.7(6) . . . . ?
C31 C19 C20 C21 179.8(5) . . . . ?
C32 C19 C20 C21 -60.2(7) . . . . ?
N2 C19 C20 C25 -113.5(4) . . . . ?
C31 C19 C20 C25 -0.4(5) . . . . ?
C32 C19 C20 C25 119.6(4) . . . . ?
C25 C20 C21 C22 0.4(8) . . . . ?
C19 C20 C21 C22 -179.9(5) . . . . ?
C20 C21 C22 C23 0.8(9) . . . . ?
C21 C22 C23 C24 -1.0(10) . . . . ?
C22 C23 C24 C25 0.0(9) . . . . ?
C23 C24 C25 C20 1.2(8) . . . . ?
C23 C24 C25 C26 178.1(5) . . . . ?
C21 C20 C25 C24 -1.4(8) . . . . ?
C19 C20 C25 C24 178.8(5) . . . . ?
C21 C20 C25 C26 -178.9(4) . . . . ?
C19 C20 C25 C26 1.3(6) . . . . ?
C24 C25 C26 C31 -178.9(5) . . . . ?
C20 C25 C26 C31 -1.7(6) . . . . ?
C24 C25 C26 C27 -1.1(10) . . . . ?
C20 C25 C26 C27 176.1(5) . . . . ?
C31 C26 C27 C28 1.3(8) . . . . ?
C25 C26 C27 C28 -176.3(5) . . . . ?
C26 C27 C28 C29 -0.3(9) . . . . ?
C27 C28 C29 C30 -0.6(9) . . . . ?
C28 C29 C30 C31 0.5(8) . . . . ?
C27 C26 C31 C30 -1.4(8) . . . . ?
C25 C26 C31 C30 176.7(5) . . . . ?
C27 C26 C31 C19 -176.7(5) . . . . ?
C25 C26 C31 C19 1.5(6) . . . . ?
C29 C30 C31 C26 0.5(8) . . . . ?
C29 C30 C31 C19 175.0(5) . . . . ?
N2 C19 C31 C26 113.1(5) . . . . ?
C20 C19 C31 C26 -0.7(5) . . . . ?
C32 C19 C31 C26 -119.8(5) . . . . ?
N2 C19 C31 C30 -61.8(6) . . . . ?
C20 C19 C31 C30 -175.6(5) . . . . ?
C32 C19 C31 C30 65.3(7) . . . . ?
N2 C19 C32 C33 -177.0(4) . . . . ?
C31 C19 C32 C33 59.3(6) . . . . ?
C20 C19 C32 C33 -53.2(6) . . . . ?
C38 N3 C34 C35 -0.3(8) . . . . ?
Pd1 N3 C34 C35 -179.2(4) . . . . ?
N3 C34 C35 C36 0.1(9) . . . . ?
C34 C35 C36 C37 0.0(9) . . . . ?
C35 C36 C37 C38 0.1(10) . . . . ?
C34 N3 C38 C37 0.3(8) . . . . ?
Pd1 N3 C38 C37 179.2(4) . . . . ?
C36 C37 C38 N3 -0.2(9) . . . . ?

_refine_diff_density_max         0.898
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.075

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccz81lv
_database_code_depnum_ccdc_archive 'CCDC 901467'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H33 Cl2 N3 Pd'
_chemical_formula_weight         708.97

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'

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

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

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

_cell_length_a                   11.6469(2)
_cell_length_b                   13.7077(2)
_cell_length_c                   20.4229(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3260.56(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    16905
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.258
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(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  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_reflns_number            27148
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7099
_reflns_number_gt                6467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

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

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7099
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.29708(2) 0.39868(2) 0.87808(2) 0.01583(6) Uani 1 1 d . . . . .
Cl1 Cl 0.38248(7) 0.47782(6) 0.79012(4) 0.02130(17) Uani 1 1 d . . . . .
Cl2 Cl 0.20918(9) 0.32617(6) 0.96645(4) 0.03085(19) Uani 1 1 d . . . . .
N1 N 0.0876(2) 0.51950(18) 0.85790(12) 0.0182(6) Uani 1 1 d . . . . .
N2 N 0.2017(2) 0.58779(17) 0.92687(11) 0.0188(5) Uani 1 1 d . . . . .
N3 N 0.4059(2) 0.27818(18) 0.86733(13) 0.0195(6) Uani 1 1 d . . . . .
C1 C 0.1912(3) 0.5091(2) 0.88719(14) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.0358(2) 0.6051(2) 0.87906(17) 0.0223(6) Uani 1 1 d . . . . .
H2 H -0.0370 0.6291 0.8656 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1059(3) 0.6470(2) 0.92116(17) 0.0239(7) Uani 1 1 d . . . . .
H3 H 0.0931 0.7068 0.9435 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4522(3) 0.2310(3) 0.91753(18) 0.0324(9) Uani 1 1 d . . . . .
H4 H 0.4356 0.2529 0.9606 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5235(4) 0.1516(3) 0.9098(2) 0.0425(11) Uani 1 1 d . . . . .
H5 H 0.5554 0.1195 0.9468 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5475(3) 0.1199(3) 0.8475(2) 0.0351(9) Uani 1 1 d . . . . .
H6 H 0.5979 0.0664 0.8405 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4977(3) 0.1665(3) 0.79585(19) 0.0324(9) Uani 1 1 d . . . . .
H7 H 0.5105 0.1443 0.7524 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4290(3) 0.2455(2) 0.80743(17) 0.0254(8) Uani 1 1 d . . . . .
H8 H 0.3963 0.2786 0.7711 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0257(3) 0.4587(2) 0.80825(16) 0.0189(7) Uani 1 1 d . . . . .
C10 C -0.0961(3) 0.4410(2) 0.83255(16) 0.0203(7) Uani 1 1 d . . . . .
C11 C -0.1301(3) 0.3919(3) 0.88839(16) 0.0285(8) Uani 1 1 d . . . . .
H11 H -0.0750 0.3654 0.9178 0.034 Uiso 1 1 calc R U . . .
C12 C -0.2483(3) 0.3822(3) 0.90049(19) 0.0339(9) Uani 1 1 d . . . . .
H12 H -0.2741 0.3480 0.9382 0.041 Uiso 1 1 calc R U . . .
C13 C -0.3266(3) 0.4220(3) 0.8579(2) 0.0336(10) Uani 1 1 d . . . . .
H13 H -0.4061 0.4161 0.8673 0.040 Uiso 1 1 calc R U . . .
C14 C -0.2932(3) 0.4701(2) 0.80211(17) 0.0300(8) Uani 1 1 d . . . . .
H14 H -0.3487 0.4959 0.7727 0.036 Uiso 1 1 calc R U . . .
C15 C -0.1759(3) 0.4804(2) 0.78936(16) 0.0225(7) Uani 1 1 d . . . . .
C16 C -0.1140(3) 0.5287(2) 0.73550(16) 0.0232(7) Uani 1 1 d . . . . .
C17 C -0.1527(3) 0.5782(2) 0.68030(17) 0.0307(9) Uani 1 1 d . . . . .
H17 H -0.2326 0.5861 0.6724 0.037 Uiso 1 1 calc R U . . .
C18 C -0.0720(4) 0.6158(3) 0.63695(18) 0.0376(10) Uani 1 1 d . . . . .
H18 H -0.0972 0.6489 0.5987 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0442(3) 0.6058(3) 0.64861(18) 0.0360(9) Uani 1 1 d . . . . .
H19 H 0.0978 0.6323 0.6184 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0835(3) 0.5573(2) 0.70400(17) 0.0283(8) Uani 1 1 d . . . . .
H20 H 0.1634 0.5507 0.7122 0.034 Uiso 1 1 calc R U . . .
C21 C 0.0037(3) 0.5191(2) 0.74678(16) 0.0213(7) Uani 1 1 d . . . . .
C22 C 0.0868(3) 0.3625(2) 0.79183(16) 0.0216(7) Uani 1 1 d . . . . .
H22A H 0.1648 0.3770 0.7753 0.026 Uiso 1 1 calc R U . . .
H22B H 0.0947 0.3233 0.8323 0.026 Uiso 1 1 calc R U . . .
C23 C 0.0215(3) 0.3030(2) 0.74040(18) 0.0269(8) Uani 1 1 d . . . . .
H23A H 0.0633 0.2424 0.7314 0.040 Uiso 1 1 calc R U . . .
H23B H -0.0553 0.2874 0.7569 0.040 Uiso 1 1 calc R U . . .
H23C H 0.0148 0.3411 0.7000 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3051(3) 0.6281(2) 0.96249(14) 0.0184(6) Uani 1 1 d . . . . .
C25 C 0.3385(3) 0.7223(2) 0.92833(16) 0.0204(7) Uani 1 1 d . . . . .
C26 C 0.3721(3) 0.7337(3) 0.86378(16) 0.0271(8) Uani 1 1 d . . . . .
H26 H 0.3802 0.6789 0.8357 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3935(3) 0.8270(3) 0.84145(19) 0.0357(9) Uani 1 1 d . . . . .
H27 H 0.4154 0.8365 0.7971 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3837(3) 0.9064(3) 0.88233(19) 0.0358(8) Uani 1 1 d . . . . .
H28 H 0.3998 0.9698 0.8658 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3505(3) 0.8955(3) 0.94741(17) 0.0304(8) Uani 1 1 d . . . . .
H29 H 0.3439 0.9503 0.9756 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3274(3) 0.8020(2) 0.96975(16) 0.0213(7) Uani 1 1 d . . . . .
C31 C 0.2831(3) 0.7668(2) 1.03337(15) 0.0202(7) Uani 1 1 d . . . . .
C32 C 0.2545(3) 0.8169(3) 1.09024(17) 0.0253(8) Uani 1 1 d . . . . .
H32 H 0.2635 0.8857 1.0928 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2132(3) 0.7652(3) 1.14236(16) 0.0294(8) Uani 1 1 d . . . . .
H33 H 0.1938 0.7987 1.1816 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1989(3) 0.6639(3) 1.13913(16) 0.0307(8) Uani 1 1 d . . . . .
H34 H 0.1711 0.6291 1.1761 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2255(3) 0.6146(2) 1.08195(15) 0.0247(7) Uani 1 1 d . . . . .
H35 H 0.2151 0.5460 1.0792 0.030 Uiso 1 1 calc R U . . .
C36 C 0.2671(2) 0.6660(2) 1.02929(15) 0.0193(7) Uani 1 1 d . . . . .
C37 C 0.4031(3) 0.5547(2) 0.96840(17) 0.0218(7) Uani 1 1 d . . . . .
H37A H 0.4291 0.5360 0.9240 0.026 Uiso 1 1 calc R U . . .
H37B H 0.3744 0.4952 0.9904 0.026 Uiso 1 1 calc R U . . .
C38 C 0.5052(3) 0.5952(3) 1.00695(17) 0.0272(7) Uani 1 1 d . . . . .
H38A H 0.5656 0.5456 1.0094 0.041 Uiso 1 1 calc R U . . .
H38B H 0.5350 0.6534 0.9848 0.041 Uiso 1 1 calc R U . . .
H38C H 0.4803 0.6126 1.0513 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.961(3) . ?
Pd1 N3 2.093(2) . ?
Pd1 Cl2 2.3008(8) . ?
Pd1 Cl1 2.3224(8) . ?
N1 C1 1.355(4) . ?
N1 C2 1.388(4) . ?
N1 C9 1.497(4) . ?
N2 C1 1.355(4) . ?
N2 C3 1.385(4) . ?
N2 C24 1.511(4) . ?
N3 C8 1.330(4) . ?
N3 C4 1.327(4) . ?
C2 C3 1.318(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.362(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.522(5) . ?
C9 C21 1.525(5) . ?
C9 C22 1.535(4) . ?
C10 C11 1.382(5) . ?
C10 C15 1.391(5) . ?
C11 C12 1.405(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.472(5) . ?
C16 C17 1.391(5) . ?
C16 C21 1.396(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9500 . ?
C22 C23 1.532(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.519(4) . ?
C24 C36 1.526(4) . ?
C24 C37 1.525(4) . ?
C25 C26 1.384(5) . ?
C25 C30 1.387(5) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.479(4) . ?
C31 C32 1.390(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.366(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.400(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C37 C38 1.531(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N3 178.24(12) . . ?
C1 Pd1 Cl2 88.81(9) . . ?
N3 Pd1 Cl2 90.62(8) . . ?
C1 Pd1 Cl1 88.97(9) . . ?
N3 Pd1 Cl1 91.62(7) . . ?
Cl2 Pd1 Cl1 177.68(3) . . ?
C1 N1 C2 109.8(2) . . ?
C1 N1 C9 132.0(3) . . ?
C2 N1 C9 118.2(3) . . ?
C1 N2 C3 110.1(3) . . ?
C1 N2 C24 130.6(3) . . ?
C3 N2 C24 117.9(2) . . ?
C8 N3 C4 117.6(3) . . ?
C8 N3 Pd1 119.0(2) . . ?
C4 N3 Pd1 123.4(2) . . ?
N2 C1 N1 105.1(3) . . ?
N2 C1 Pd1 127.9(2) . . ?
N1 C1 Pd1 126.8(2) . . ?
C3 C2 N1 107.6(3) . . ?
C3 C2 H2 126.2 . . ?
N1 C2 H2 126.2 . . ?
C2 C3 N2 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
N3 C4 C5 122.8(4) . . ?
N3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 123.0(3) . . ?
N3 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N1 C9 C10 108.4(3) . . ?
N1 C9 C21 109.7(3) . . ?
C10 C9 C21 101.5(3) . . ?
N1 C9 C22 113.7(3) . . ?
C10 C9 C22 111.5(3) . . ?
C21 C9 C22 111.3(3) . . ?
C11 C10 C15 121.4(3) . . ?
C11 C10 C9 127.9(3) . . ?
C15 C10 C9 110.7(3) . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C10 C15 C14 119.7(3) . . ?
C10 C15 C16 108.7(3) . . ?
C14 C15 C16 131.6(3) . . ?
C17 C16 C21 119.9(3) . . ?
C17 C16 C15 131.7(3) . . ?
C21 C16 C15 108.4(3) . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 118.4(4) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C16 121.4(3) . . ?
C20 C21 C9 127.9(3) . . ?
C16 C21 C9 110.6(3) . . ?
C23 C22 C9 112.2(3) . . ?
C23 C22 H22A 109.2 . . ?
C9 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C9 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
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 . . ?
N2 C24 C25 107.1(2) . . ?
N2 C24 C36 108.9(2) . . ?
C25 C24 C36 101.2(2) . . ?
N2 C24 C37 113.1(2) . . ?
C25 C24 C37 113.9(3) . . ?
C36 C24 C37 111.8(2) . . ?
C26 C25 C30 121.2(3) . . ?
C26 C25 C24 127.3(3) . . ?
C30 C25 C24 111.4(3) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 121.1(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 H29 121.1 . . ?
C28 C29 H29 121.1 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 C31 131.1(3) . . ?
C25 C30 C31 108.2(3) . . ?
C32 C31 C36 120.5(3) . . ?
C32 C31 C30 131.1(3) . . ?
C36 C31 C30 108.4(3) . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.2(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 C24 128.8(3) . . ?
C31 C36 C24 110.6(3) . . ?
C24 C37 C38 112.5(3) . . ?
C24 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
C24 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 -1.0(3) . . . . ?
C24 N2 C1 N1 -167.0(3) . . . . ?
C3 N2 C1 Pd1 -177.1(2) . . . . ?
C24 N2 C1 Pd1 16.9(4) . . . . ?
C2 N1 C1 N2 0.8(3) . . . . ?
C9 N1 C1 N2 179.0(3) . . . . ?
C2 N1 C1 Pd1 177.0(2) . . . . ?
C9 N1 C1 Pd1 -4.9(5) . . . . ?
C1 N1 C2 C3 -0.4(4) . . . . ?
C9 N1 C2 C3 -178.8(3) . . . . ?
N1 C2 C3 N2 -0.3(4) . . . . ?
C1 N2 C3 C2 0.8(4) . . . . ?
C24 N2 C3 C2 168.8(3) . . . . ?
C8 N3 C4 C5 0.9(5) . . . . ?
Pd1 N3 C4 C5 179.8(3) . . . . ?
N3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
C5 C6 C7 C8 2.5(6) . . . . ?
C4 N3 C8 C7 0.0(5) . . . . ?
Pd1 N3 C8 C7 -179.0(3) . . . . ?
C6 C7 C8 N3 -1.7(6) . . . . ?
C1 N1 C9 C10 130.5(3) . . . . ?
C2 N1 C9 C10 -51.5(4) . . . . ?
C1 N1 C9 C21 -119.5(3) . . . . ?
C2 N1 C9 C21 58.5(4) . . . . ?
C1 N1 C9 C22 5.9(5) . . . . ?
C2 N1 C9 C22 -176.1(3) . . . . ?
N1 C9 C10 C11 -62.7(4) . . . . ?
C21 C9 C10 C11 -178.1(3) . . . . ?
C22 C9 C10 C11 63.3(4) . . . . ?
N1 C9 C10 C15 118.5(3) . . . . ?
C21 C9 C10 C15 3.0(3) . . . . ?
C22 C9 C10 C15 -115.6(3) . . . . ?
C15 C10 C11 C12 0.3(5) . . . . ?
C9 C10 C11 C12 -178.4(3) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
C9 C10 C15 C14 178.6(3) . . . . ?
C11 C10 C15 C16 179.4(3) . . . . ?
C9 C10 C15 C16 -1.7(4) . . . . ?
C13 C14 C15 C10 0.8(5) . . . . ?
C13 C14 C15 C16 -178.8(3) . . . . ?
C10 C15 C16 C17 179.6(3) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C10 C15 C16 C21 -0.6(4) . . . . ?
C14 C15 C16 C21 179.0(3) . . . . ?
C21 C16 C17 C18 1.0(5) . . . . ?
C15 C16 C17 C18 -179.3(3) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?
C19 C20 C21 C9 176.4(3) . . . . ?
C17 C16 C21 C20 -0.3(5) . . . . ?
C15 C16 C21 C20 179.9(3) . . . . ?
C17 C16 C21 C9 -177.6(3) . . . . ?
C15 C16 C21 C9 2.6(4) . . . . ?
N1 C9 C21 C20 65.0(4) . . . . ?
C10 C9 C21 C20 179.6(3) . . . . ?
C22 C9 C21 C20 -61.7(4) . . . . ?
N1 C9 C21 C16 -118.0(3) . . . . ?
C10 C9 C21 C16 -3.4(3) . . . . ?
C22 C9 C21 C16 115.3(3) . . . . ?
N1 C9 C22 C23 -179.4(3) . . . . ?
C10 C9 C22 C23 57.6(4) . . . . ?
C21 C9 C22 C23 -54.9(4) . . . . ?
C1 N2 C24 C25 108.8(3) . . . . ?
C3 N2 C24 C25 -56.3(3) . . . . ?
C1 N2 C24 C36 -142.4(3) . . . . ?
C3 N2 C24 C36 52.4(3) . . . . ?
C1 N2 C24 C37 -17.5(4) . . . . ?
C3 N2 C24 C37 177.3(3) . . . . ?
N2 C24 C25 C26 -60.9(4) . . . . ?
C36 C24 C25 C26 -174.9(3) . . . . ?
C37 C24 C25 C26 65.0(4) . . . . ?
N2 C24 C25 C30 116.7(3) . . . . ?
C36 C24 C25 C30 2.7(3) . . . . ?
C37 C24 C25 C30 -117.4(3) . . . . ?
C30 C25 C26 C27 -0.5(5) . . . . ?
C24 C25 C26 C27 176.9(3) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C25 0.7(5) . . . . ?
C28 C29 C30 C31 -175.0(3) . . . . ?
C26 C25 C30 C29 -0.4(5) . . . . ?
C24 C25 C30 C29 -178.1(3) . . . . ?
C26 C25 C30 C31 176.2(3) . . . . ?
C24 C25 C30 C31 -1.5(4) . . . . ?
C29 C30 C31 C32 -2.0(6) . . . . ?
C25 C30 C31 C32 -178.2(3) . . . . ?
C29 C30 C31 C36 175.7(3) . . . . ?
C25 C30 C31 C36 -0.5(4) . . . . ?
C36 C31 C32 C33 1.5(5) . . . . ?
C30 C31 C32 C33 179.0(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 -0.9(6) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C34 C35 C36 C24 178.2(3) . . . . ?
C32 C31 C36 C35 -1.6(5) . . . . ?
C30 C31 C36 C35 -179.5(3) . . . . ?
C32 C31 C36 C24 -179.8(3) . . . . ?
C30 C31 C36 C24 2.2(4) . . . . ?
N2 C24 C36 C35 66.4(4) . . . . ?
C25 C24 C36 C35 179.0(3) . . . . ?
C37 C24 C36 C35 -59.3(4) . . . . ?
N2 C24 C36 C31 -115.6(3) . . . . ?
C25 C24 C36 C31 -3.0(3) . . . . ?
C37 C24 C36 C31 118.7(3) . . . . ?
N2 C24 C37 C38 -177.7(3) . . . . ?
C25 C24 C37 C38 59.7(4) . . . . ?
C36 C24 C37 C38 -54.3(4) . . . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.054

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/cc12q00t
_database_code_depnum_ccdc_archive 'CCDC 1004245'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 Ag Cl N2'
_chemical_formula_weight         595.89

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2170(7)
_cell_length_b                   13.5390(10)
_cell_length_c                   20.073(2)
_cell_angle_alpha                78.341(9)
_cell_angle_beta                 78.226(8)
_cell_angle_gamma                85.982(6)
_cell_volume                     2660.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6578
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    0.883
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(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  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_reflns_number            21631
_diffrn_reflns_av_unetI/netI     0.1432
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11591
_reflns_number_gt                6846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

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

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11591
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.37514(5) 0.06403(3) 0.29204(2) 0.02281(13) Uani 1 1 d . . . . .
Cl1 Cl 0.30109(15) -0.09301(10) 0.35671(8) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.4604(5) 0.2875(3) 0.2600(2) 0.0171(10) Uani 1 1 d . . . . .
N2 N 0.4939(5) 0.2291(3) 0.1663(2) 0.0183(11) Uani 1 1 d . . . . .
C1 C 0.4478(5) 0.2038(4) 0.2349(3) 0.0192(13) Uani 1 1 d . . . . .
C2 C 0.5181(6) 0.3628(4) 0.2073(3) 0.0236(14) Uani 1 1 d . . . . .
H2 H 0.5387 0.4282 0.2119 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5399(6) 0.3265(4) 0.1483(3) 0.0224(13) Uani 1 1 d . . . . .
H3 H 0.5791 0.3609 0.1033 0.027 Uiso 1 1 calc R U . . .
C4 C 0.4974(6) 0.1584(4) 0.1169(3) 0.0213(13) Uani 1 1 d . . . . .
C5 C 0.3683(6) 0.1018(4) 0.1352(3) 0.0172(12) Uani 1 1 d . . . . .
C6 C 0.2390(6) 0.1391(4) 0.1390(3) 0.0259(14) Uani 1 1 d . . . . .
H6 H 0.2211 0.2099 0.1307 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1367(6) 0.0740(4) 0.1545(3) 0.0298(15) Uani 1 1 d . . . . .
H7 H 0.0474 0.0994 0.1557 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1622(6) -0.0296(4) 0.1687(3) 0.0332(16) Uani 1 1 d . . . . .
H8 H 0.0900 -0.0744 0.1798 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2898(6) -0.0673(4) 0.1667(3) 0.0275(15) Uani 1 1 d . . . . .
H9 H 0.3069 -0.1381 0.1767 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3940(6) -0.0015(4) 0.1499(3) 0.0197(13) Uani 1 1 d . . . . .
C11 C 0.5395(6) -0.0202(4) 0.1463(3) 0.0207(13) Uani 1 1 d . . . . .
C12 C 0.6148(6) -0.1089(4) 0.1581(3) 0.0293(15) Uani 1 1 d . . . . .
H12 H 0.5735 -0.1724 0.1718 0.035 Uiso 1 1 calc R U . . .
C13 C 0.7514(7) -0.1021(5) 0.1495(3) 0.0370(17) Uani 1 1 d . . . . .
H13 H 0.8048 -0.1621 0.1570 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8120(6) -0.0108(4) 0.1302(3) 0.0375(17) Uani 1 1 d . . . . .
H14 H 0.9066 -0.0087 0.1238 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7373(6) 0.0786(4) 0.1199(3) 0.0302(15) Uani 1 1 d . . . . .
H15 H 0.7791 0.1420 0.1073 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6008(6) 0.0727(4) 0.1284(3) 0.0208(13) Uani 1 1 d . . . . .
C17 C 0.5220(6) 0.2180(4) 0.0423(3) 0.0266(14) Uani 1 1 d . . . . .
H17A H 0.4546 0.2741 0.0386 0.032 Uiso 1 1 calc R U . . .
H17B H 0.6113 0.2480 0.0315 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5150(7) 0.1545(4) -0.0110(3) 0.0395(17) Uani 1 1 d . . . . .
H18A H 0.5315 0.1968 -0.0575 0.059 Uiso 1 1 calc R U . . .
H18B H 0.5829 0.0997 -0.0085 0.059 Uiso 1 1 calc R U . . .
H18C H 0.4261 0.1259 -0.0015 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4272(6) 0.2968(4) 0.3340(3) 0.0182(13) Uani 1 1 d . . . . .
C20 C 0.5465(6) 0.2688(4) 0.3694(3) 0.0204(13) Uani 1 1 d . . . . .
C21 C 0.6724(6) 0.3096(4) 0.3514(3) 0.0268(14) Uani 1 1 d . . . . .
H21 H 0.6954 0.3600 0.3109 0.032 Uiso 1 1 calc R U . . .
C22 C 0.7644(6) 0.2753(4) 0.3938(3) 0.0348(16) Uani 1 1 d . . . . .
H22 H 0.8521 0.3007 0.3816 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7283(7) 0.2043(4) 0.4536(3) 0.0383(17) Uani 1 1 d . . . . .
H23 H 0.7915 0.1832 0.4828 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6042(7) 0.1633(4) 0.4723(3) 0.0331(16) Uani 1 1 d . . . . .
H24 H 0.5812 0.1144 0.5136 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5129(6) 0.1949(4) 0.4291(3) 0.0232(14) Uani 1 1 d . . . . .
C26 C 0.3757(6) 0.1650(4) 0.4343(3) 0.0235(14) Uani 1 1 d . . . . .
C27 C 0.2954(7) 0.0944(4) 0.4836(3) 0.0322(16) Uani 1 1 d . . . . .
H27 H 0.3286 0.0563 0.5221 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1682(7) 0.0811(4) 0.4755(3) 0.0340(17) Uani 1 1 d . . . . .
H28 H 0.1137 0.0328 0.5085 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1186(6) 0.1367(4) 0.4205(3) 0.0330(16) Uani 1 1 d . . . . .
H29 H 0.0295 0.1269 0.4165 0.040 Uiso 1 1 calc R U . . .
C30 C 0.1956(6) 0.2067(4) 0.3706(3) 0.0259(14) Uani 1 1 d . . . . .
H30 H 0.1606 0.2448 0.3326 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3257(6) 0.2198(3) 0.3776(3) 0.0190(13) Uani 1 1 d . . . . .
C32 C 0.3742(6) 0.4053(3) 0.3395(3) 0.0234(14) Uani 1 1 d . . . . .
H32A H 0.4484 0.4523 0.3197 0.028 Uiso 1 1 calc R U . . .
H32B H 0.3044 0.4238 0.3110 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3164(6) 0.4188(4) 0.4124(3) 0.0316(16) Uani 1 1 d . . . . .
H33A H 0.2850 0.4890 0.4119 0.047 Uiso 1 1 calc R U . . .
H33B H 0.2412 0.3739 0.4320 0.047 Uiso 1 1 calc R U . . .
H33C H 0.3853 0.4024 0.4408 0.047 Uiso 1 1 calc R U . . .
Ag2 Ag 0.81591(5) -0.36605(3) 0.23890(2) 0.02579(13) Uani 1 1 d . . . . .
Cl2 Cl 0.60909(18) -0.38888(11) 0.20777(10) 0.0495(5) Uani 1 1 d . . . . .
N41 N 1.0363(5) -0.3042(3) 0.3098(2) 0.0187(11) Uani 1 1 d . . . . .
N42 N 1.1269(5) -0.3663(3) 0.2202(2) 0.0196(11) Uani 1 1 d . . . . .
C41 C 1.0062(6) -0.3449(3) 0.2585(3) 0.0213(13) Uani 1 1 d . . . . .
C42 C 1.2285(6) -0.3386(4) 0.2475(3) 0.0247(14) Uani 1 1 d . . . . .
H42 H 1.3216 -0.3464 0.2302 0.030 Uiso 1 1 calc R U . . .
C43 C 1.1720(6) -0.2984(4) 0.3035(3) 0.0240(14) Uani 1 1 d . . . . .
H43 H 1.2171 -0.2716 0.3325 0.029 Uiso 1 1 calc R U . . .
C44 C 0.9351(6) -0.2656(4) 0.3647(3) 0.0214(14) Uani 1 1 d . . . . .
C45 C 0.8862(6) -0.1574(4) 0.3406(3) 0.0196(13) Uani 1 1 d . . . . .
C46 C 0.9587(6) -0.0707(4) 0.3221(3) 0.0275(15) Uani 1 1 d . . . . .
H46 H 1.0532 -0.0733 0.3177 0.033 Uiso 1 1 calc R U . . .
C47 C 0.8876(6) 0.0217(4) 0.3099(3) 0.0299(15) Uani 1 1 d . . . . .
H47 H 0.9351 0.0826 0.2974 0.036 Uiso 1 1 calc R U . . .
C48 C 0.7517(7) 0.0262(4) 0.3155(3) 0.0316(16) Uani 1 1 d . . . . .
H48 H 0.7066 0.0898 0.3064 0.038 Uiso 1 1 calc R U . . .
C49 C 0.6787(6) -0.0620(4) 0.3346(3) 0.0298(15) Uani 1 1 d . . . . .
H49 H 0.5843 -0.0594 0.3384 0.036 Uiso 1 1 calc R U . . .
C50 C 0.7478(6) -0.1532(4) 0.3477(3) 0.0186(12) Uani 1 1 d . . . . .
C51 C 0.6974(6) -0.2561(4) 0.3732(3) 0.0244(14) Uani 1 1 d . . . . .
C52 C 0.5674(6) -0.2898(4) 0.3893(3) 0.0338(16) Uani 1 1 d . . . . .
H52 H 0.4938 -0.2438 0.3845 0.041 Uiso 1 1 calc R U . . .
C53 C 0.5477(7) -0.3921(4) 0.4126(3) 0.0386(18) Uani 1 1 d . . . . .
H53 H 0.4594 -0.4166 0.4246 0.046 Uiso 1 1 calc R U . . .
C54 C 0.6552(7) -0.4588(4) 0.4186(3) 0.0344(17) Uani 1 1 d . . . . .
H54 H 0.6394 -0.5288 0.4338 0.041 Uiso 1 1 calc R U . . .
C55 C 0.7847(6) -0.4263(4) 0.4029(3) 0.0278(15) Uani 1 1 d . . . . .
H55 H 0.8580 -0.4728 0.4071 0.033 Uiso 1 1 calc R U . . .
C56 C 0.8053(6) -0.3226(4) 0.3808(3) 0.0201(13) Uani 1 1 d . . . . .
C57 C 0.9936(6) -0.2674(4) 0.4293(3) 0.0235(14) Uani 1 1 d . . . . .
H57A H 1.0699 -0.2216 0.4162 0.028 Uiso 1 1 calc R U . . .
H57B H 0.9248 -0.2395 0.4635 0.028 Uiso 1 1 calc R U . . .
C58 C 1.0416(6) -0.3699(4) 0.4647(3) 0.0353(17) Uani 1 1 d . . . . .
H58A H 1.0769 -0.3621 0.5052 0.053 Uiso 1 1 calc R U . . .
H58B H 0.9666 -0.4158 0.4797 0.053 Uiso 1 1 calc R U . . .
H58C H 1.1123 -0.3978 0.4322 0.053 Uiso 1 1 calc R U . . .
C59 C 1.1406(6) -0.4086(4) 0.1563(3) 0.0209(13) Uani 1 1 d . . . . .
C60 C 1.0625(6) -0.5049(4) 0.1689(3) 0.0256(14) Uani 1 1 d . . . . .
C61 C 1.0771(6) -0.5945(4) 0.2131(3) 0.0300(15) Uani 1 1 d . . . . .
H61 H 1.1409 -0.6023 0.2423 0.036 Uiso 1 1 calc R U . . .
C62 C 0.9962(7) -0.6743(4) 0.2142(4) 0.0391(18) Uani 1 1 d . . . . .
H62 H 1.0035 -0.7364 0.2455 0.047 Uiso 1 1 calc R U . . .
C63 C 0.9078(7) -0.6641(5) 0.1713(4) 0.0455(19) Uani 1 1 d . . . . .
H63 H 0.8551 -0.7196 0.1721 0.055 Uiso 1 1 calc R U . . .
C64 C 0.8930(7) -0.5742(5) 0.1264(4) 0.0443(18) Uani 1 1 d . . . . .
H64 H 0.8298 -0.5671 0.0969 0.053 Uiso 1 1 calc R U . . .
C65 C 0.9717(6) -0.4942(4) 0.1252(3) 0.0313(15) Uani 1 1 d . . . . .
C66 C 0.9763(7) -0.3885(5) 0.0845(3) 0.0326(16) Uani 1 1 d . . . . .
C67 C 0.9006(8) -0.3387(6) 0.0370(4) 0.057(2) Uani 1 1 d . . . . .
H67 H 0.8338 -0.3722 0.0241 0.069 Uiso 1 1 calc R U . . .
C68 C 0.9267(9) -0.2381(7) 0.0093(4) 0.067(3) Uani 1 1 d . . . . .
H68 H 0.8775 -0.2023 -0.0239 0.081 Uiso 1 1 calc R U . . .
C69 C 1.0212(9) -0.1890(5) 0.0283(4) 0.053(2) Uani 1 1 d . . . . .
H69 H 1.0345 -0.1195 0.0090 0.064 Uiso 1 1 calc R U . . .
C70 C 1.0978(7) -0.2379(4) 0.0750(3) 0.0361(17) Uani 1 1 d . . . . .
H70 H 1.1653 -0.2038 0.0869 0.043 Uiso 1 1 calc R U . . .
C71 C 1.0729(6) -0.3383(4) 0.1038(3) 0.0263(15) Uani 1 1 d . . . . .
C72 C 1.2894(6) -0.4271(4) 0.1274(3) 0.0288(15) Uani 1 1 d . . . . .
H72A H 1.3356 -0.3622 0.1162 0.035 Uiso 1 1 calc R U . . .
H72B H 1.3295 -0.4727 0.1636 0.035 Uiso 1 1 calc R U . . .
C73 C 1.3128(6) -0.4733(4) 0.0626(3) 0.0377(17) Uani 1 1 d . . . . .
H73A H 1.4091 -0.4834 0.0465 0.056 Uiso 1 1 calc R U . . .
H73B H 1.2692 -0.5384 0.0736 0.056 Uiso 1 1 calc R U . . .
H73C H 1.2753 -0.4279 0.0262 0.056 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C1 2.102(5) . ?
Ag1 Cl1 2.3425(14) . ?
N1 C1 1.353(6) . ?
N1 C2 1.378(6) . ?
N1 C19 1.483(7) . ?
N2 C1 1.343(6) . ?
N2 C3 1.385(6) . ?
N2 C4 1.504(6) . ?
C2 C3 1.344(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.514(7) . ?
C4 C16 1.528(7) . ?
C4 C17 1.531(7) . ?
C5 C6 1.375(7) . ?
C5 C10 1.387(6) . ?
C6 C7 1.361(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.363(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.480(8) . ?
C11 C12 1.385(7) . ?
C11 C16 1.393(7) . ?
C12 C13 1.378(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(8) . ?
C15 H15 0.9500 . ?
C17 C18 1.518(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.522(8) . ?
C19 C31 1.530(7) . ?
C19 C32 1.547(6) . ?
C20 C21 1.385(8) . ?
C20 C25 1.398(7) . ?
C21 C22 1.388(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.463(8) . ?
C26 C31 1.397(7) . ?
C26 C27 1.400(8) . ?
C27 C28 1.370(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(8) . ?
C30 H30 0.9500 . ?
C32 C33 1.506(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Ag2 C41 2.110(6) . ?
Ag2 Cl2 2.3788(19) . ?
N41 C41 1.357(7) . ?
N41 C43 1.372(7) . ?
N41 C44 1.500(6) . ?
N42 C41 1.359(6) . ?
N42 C42 1.374(7) . ?
N42 C59 1.485(7) . ?
C42 C43 1.353(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C56 1.526(7) . ?
C44 C45 1.529(7) . ?
C44 C57 1.530(8) . ?
C45 C46 1.378(7) . ?
C45 C50 1.390(7) . ?
C46 C47 1.405(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.383(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.474(7) . ?
C51 C56 1.387(7) . ?
C51 C52 1.388(8) . ?
C52 C53 1.383(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.379(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(7) . ?
C55 H55 0.9500 . ?
C57 C58 1.523(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C71 1.515(7) . ?
C59 C60 1.527(7) . ?
C59 C72 1.535(7) . ?
C60 C61 1.369(7) . ?
C60 C65 1.382(8) . ?
C61 C62 1.400(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.353(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.497(8) . ?
C66 C67 1.389(8) . ?
C66 C71 1.393(8) . ?
C67 C68 1.386(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.365(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.385(7) . ?
C70 H70 0.9500 . ?
C72 C73 1.522(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Cl1 178.12(15) . . ?
C1 N1 C2 110.4(4) . . ?
C1 N1 C19 125.9(4) . . ?
C2 N1 C19 123.5(4) . . ?
C1 N2 C3 111.0(4) . . ?
C1 N2 C4 123.5(4) . . ?
C3 N2 C4 125.5(4) . . ?
N2 C1 N1 105.1(4) . . ?
N2 C1 Ag1 127.9(4) . . ?
N1 C1 Ag1 127.0(4) . . ?
C3 C2 N1 107.2(5) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.3(5) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
N2 C4 C5 109.5(4) . . ?
N2 C4 C16 110.9(4) . . ?
C5 C4 C16 101.8(4) . . ?
N2 C4 C17 109.6(4) . . ?
C5 C4 C17 112.2(5) . . ?
C16 C4 C17 112.7(5) . . ?
C6 C5 C10 120.2(5) . . ?
C6 C5 C4 129.1(5) . . ?
C10 C5 C4 110.7(5) . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C5 120.1(5) . . ?
C9 C10 C11 131.1(5) . . ?
C5 C10 C11 108.8(5) . . ?
C12 C11 C16 120.4(6) . . ?
C12 C11 C10 131.5(5) . . ?
C16 C11 C10 108.1(5) . . ?
C13 C12 C11 118.0(6) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 121.0(6) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 118.0(5) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C11 121.0(5) . . ?
C15 C16 C4 128.4(5) . . ?
C11 C16 C4 110.4(5) . . ?
C18 C17 C4 113.4(4) . . ?
C18 C17 H17A 108.9 . . ?
C4 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C4 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 111.8(4) . . ?
N1 C19 C31 112.6(4) . . ?
C20 C19 C31 101.4(4) . . ?
N1 C19 C32 109.5(4) . . ?
C20 C19 C32 111.1(4) . . ?
C31 C19 C32 110.4(4) . . ?
C21 C20 C25 120.5(6) . . ?
C21 C20 C19 128.8(5) . . ?
C25 C20 C19 110.6(5) . . ?
C20 C21 C22 118.7(6) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 122.1(6) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 118.3(6) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C20 120.4(6) . . ?
C24 C25 C26 131.1(5) . . ?
C20 C25 C26 108.6(5) . . ?
C31 C26 C27 119.6(6) . . ?
C31 C26 C25 108.9(5) . . ?
C27 C26 C25 131.5(6) . . ?
C28 C27 C26 119.2(6) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.9(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C30 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 118.2(5) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C30 C31 C26 120.6(5) . . ?
C30 C31 C19 129.0(5) . . ?
C26 C31 C19 110.1(5) . . ?
C33 C32 C19 114.0(4) . . ?
C33 C32 H32A 108.8 . . ?
C19 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C19 C32 H32B 108.8 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 Ag2 Cl2 175.63(17) . . ?
C41 N41 C43 111.4(5) . . ?
C41 N41 C44 124.8(5) . . ?
C43 N41 C44 123.8(5) . . ?
C41 N42 C42 110.3(5) . . ?
C41 N42 C59 122.7(5) . . ?
C42 N42 C59 127.0(5) . . ?
N41 C41 N42 104.6(5) . . ?
N41 C41 Ag2 128.4(4) . . ?
N42 C41 Ag2 127.0(4) . . ?
C43 C42 N42 107.6(5) . . ?
C43 C42 H42 126.2 . . ?
N42 C42 H42 126.2 . . ?
C42 C43 N41 106.1(5) . . ?
C42 C43 H43 127.0 . . ?
N41 C43 H43 127.0 . . ?
N41 C44 C56 111.2(4) . . ?
N41 C44 C45 112.8(4) . . ?
C56 C44 C45 101.5(4) . . ?
N41 C44 C57 110.8(4) . . ?
C56 C44 C57 112.7(5) . . ?
C45 C44 C57 107.5(4) . . ?
C46 C45 C50 121.0(5) . . ?
C46 C45 C44 128.2(5) . . ?
C50 C45 C44 110.3(5) . . ?
C45 C46 C47 117.5(6) . . ?
C45 C46 H46 121.3 . . ?
C47 C46 H46 121.3 . . ?
C48 C47 C46 121.7(5) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 120.5(5) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 118.0(6) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C45 121.2(5) . . ?
C49 C50 C51 129.9(5) . . ?
C45 C50 C51 108.8(4) . . ?
C56 C51 C52 121.1(5) . . ?
C56 C51 C50 108.6(5) . . ?
C52 C51 C50 130.3(5) . . ?
C53 C52 C51 118.4(6) . . ?
C53 C52 H52 120.8 . . ?
C51 C52 H52 120.8 . . ?
C54 C53 C52 120.6(6) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C53 121.6(5) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 118.1(6) . . ?
C54 C55 H55 121.0 . . ?
C56 C55 H55 121.0 . . ?
C51 C56 C55 120.1(5) . . ?
C51 C56 C44 110.6(4) . . ?
C55 C56 C44 129.2(5) . . ?
C58 C57 C44 116.5(4) . . ?
C58 C57 H57A 108.2 . . ?
C44 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
C44 C57 H57B 108.2 . . ?
H57A C57 H57B 107.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N42 C59 C71 110.1(4) . . ?
N42 C59 C60 112.1(4) . . ?
C71 C59 C60 102.1(5) . . ?
N42 C59 C72 109.3(5) . . ?
C71 C59 C72 111.9(5) . . ?
C60 C59 C72 111.2(4) . . ?
C61 C60 C65 120.7(6) . . ?
C61 C60 C59 128.8(6) . . ?
C65 C60 C59 110.5(5) . . ?
C60 C61 C62 118.6(6) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C63 C62 C61 120.8(6) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 120.9(6) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C65 118.9(7) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
C60 C65 C64 120.1(6) . . ?
C60 C65 C66 108.5(5) . . ?
C64 C65 C66 131.4(7) . . ?
C67 C66 C71 121.0(6) . . ?
C67 C66 C65 131.0(7) . . ?
C71 C66 C65 108.0(5) . . ?
C68 C67 C66 117.1(8) . . ?
C68 C67 H67 121.4 . . ?
C66 C67 H67 121.4 . . ?
C69 C68 C67 121.8(7) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C70 121.5(7) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C69 C70 C71 117.7(7) . . ?
C69 C70 H70 121.2 . . ?
C71 C70 H70 121.2 . . ?
C70 C71 C66 120.8(6) . . ?
C70 C71 C59 128.4(6) . . ?
C66 C71 C59 110.8(5) . . ?
C73 C72 C59 112.9(5) . . ?
C73 C72 H72A 109.0 . . ?
C59 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C59 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N2 C1 N1 2.2(6) . . . . ?
C4 N2 C1 N1 -179.4(5) . . . . ?
C3 N2 C1 Ag1 -176.6(4) . . . . ?
C4 N2 C1 Ag1 1.8(8) . . . . ?
C2 N1 C1 N2 -1.9(6) . . . . ?
C19 N1 C1 N2 -177.8(5) . . . . ?
C2 N1 C1 Ag1 176.9(4) . . . . ?
C19 N1 C1 Ag1 1.1(8) . . . . ?
C1 N1 C2 C3 1.0(7) . . . . ?
C19 N1 C2 C3 177.0(5) . . . . ?
N1 C2 C3 N2 0.3(6) . . . . ?
C1 N2 C3 C2 -1.6(6) . . . . ?
C4 N2 C3 C2 180.0(5) . . . . ?
C1 N2 C4 C5 42.5(7) . . . . ?
C3 N2 C4 C5 -139.3(5) . . . . ?
C1 N2 C4 C16 -69.0(7) . . . . ?
C3 N2 C4 C16 109.2(6) . . . . ?
C1 N2 C4 C17 166.0(5) . . . . ?
C3 N2 C4 C17 -15.8(7) . . . . ?
N2 C4 C5 C6 58.1(7) . . . . ?
C16 C4 C5 C6 175.5(6) . . . . ?
C17 C4 C5 C6 -63.8(7) . . . . ?
N2 C4 C5 C10 -121.5(5) . . . . ?
C16 C4 C5 C10 -4.1(6) . . . . ?
C17 C4 C5 C10 116.6(5) . . . . ?
C10 C5 C6 C7 -2.5(9) . . . . ?
C4 C5 C6 C7 177.9(6) . . . . ?
C5 C6 C7 C8 2.0(9) . . . . ?
C6 C7 C8 C9 -0.5(9) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C8 C9 C10 C5 -0.1(9) . . . . ?
C8 C9 C10 C11 177.5(6) . . . . ?
C6 C5 C10 C9 1.6(8) . . . . ?
C4 C5 C10 C9 -178.8(5) . . . . ?
C6 C5 C10 C11 -176.5(5) . . . . ?
C4 C5 C10 C11 3.2(6) . . . . ?
C9 C10 C11 C12 0.5(11) . . . . ?
C5 C10 C11 C12 178.2(6) . . . . ?
C9 C10 C11 C16 -178.5(6) . . . . ?
C5 C10 C11 C16 -0.8(6) . . . . ?
C16 C11 C12 C13 -2.1(9) . . . . ?
C10 C11 C12 C13 179.0(6) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
C12 C13 C14 C15 1.2(10) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C11 -0.6(9) . . . . ?
C14 C15 C16 C4 -176.7(5) . . . . ?
C12 C11 C16 C15 2.2(9) . . . . ?
C10 C11 C16 C15 -178.7(5) . . . . ?
C12 C11 C16 C4 179.0(5) . . . . ?
C10 C11 C16 C4 -1.9(6) . . . . ?
N2 C4 C16 C15 -63.6(7) . . . . ?
C5 C4 C16 C15 -180.0(6) . . . . ?
C17 C4 C16 C15 59.7(8) . . . . ?
N2 C4 C16 C11 120.0(5) . . . . ?
C5 C4 C16 C11 3.6(6) . . . . ?
C17 C4 C16 C11 -116.8(5) . . . . ?
N2 C4 C17 C18 -174.9(5) . . . . ?
C5 C4 C17 C18 -53.1(7) . . . . ?
C16 C4 C17 C18 61.1(7) . . . . ?
C1 N1 C19 C20 90.0(6) . . . . ?
C2 N1 C19 C20 -85.3(6) . . . . ?
C1 N1 C19 C31 -23.3(7) . . . . ?
C2 N1 C19 C31 161.4(5) . . . . ?
C1 N1 C19 C32 -146.5(5) . . . . ?
C2 N1 C19 C32 38.2(7) . . . . ?
N1 C19 C20 C21 57.0(7) . . . . ?
C31 C19 C20 C21 177.1(5) . . . . ?
C32 C19 C20 C21 -65.6(7) . . . . ?
N1 C19 C20 C25 -126.2(5) . . . . ?
C31 C19 C20 C25 -6.0(5) . . . . ?
C32 C19 C20 C25 111.2(5) . . . . ?
C25 C20 C21 C22 0.2(8) . . . . ?
C19 C20 C21 C22 176.8(5) . . . . ?
C20 C21 C22 C23 -2.0(8) . . . . ?
C21 C22 C23 C24 1.9(9) . . . . ?
C22 C23 C24 C25 0.0(9) . . . . ?
C23 C24 C25 C20 -1.8(8) . . . . ?
C23 C24 C25 C26 179.2(5) . . . . ?
C21 C20 C25 C24 1.7(8) . . . . ?
C19 C20 C25 C24 -175.4(5) . . . . ?
C21 C20 C25 C26 -179.1(5) . . . . ?
C19 C20 C25 C26 3.8(6) . . . . ?
C24 C25 C26 C31 179.6(6) . . . . ?
C20 C25 C26 C31 0.5(6) . . . . ?
C24 C25 C26 C27 -1.2(10) . . . . ?
C20 C25 C26 C27 179.8(5) . . . . ?
C31 C26 C27 C28 -0.6(8) . . . . ?
C25 C26 C27 C28 -179.8(5) . . . . ?
C26 C27 C28 C29 -0.8(8) . . . . ?
C27 C28 C29 C30 1.2(9) . . . . ?
C28 C29 C30 C31 -0.1(8) . . . . ?
C29 C30 C31 C26 -1.2(8) . . . . ?
C29 C30 C31 C19 -174.6(5) . . . . ?
C27 C26 C31 C30 1.6(8) . . . . ?
C25 C26 C31 C30 -179.0(5) . . . . ?
C27 C26 C31 C19 176.1(5) . . . . ?
C25 C26 C31 C19 -4.5(6) . . . . ?
N1 C19 C31 C30 -60.2(7) . . . . ?
C20 C19 C31 C30 -179.8(5) . . . . ?
C32 C19 C31 C30 62.5(7) . . . . ?
N1 C19 C31 C26 125.9(5) . . . . ?
C20 C19 C31 C26 6.3(5) . . . . ?
C32 C19 C31 C26 -111.4(5) . . . . ?
N1 C19 C32 C33 170.6(5) . . . . ?
C20 C19 C32 C33 -65.5(6) . . . . ?
C31 C19 C32 C33 46.1(7) . . . . ?
C43 N41 C41 N42 1.0(6) . . . . ?
C44 N41 C41 N42 178.3(4) . . . . ?
C43 N41 C41 Ag2 -176.9(3) . . . . ?
C44 N41 C41 Ag2 0.4(7) . . . . ?
C42 N42 C41 N41 -0.3(5) . . . . ?
C59 N42 C41 N41 -177.4(4) . . . . ?
C42 N42 C41 Ag2 177.6(3) . . . . ?
C59 N42 C41 Ag2 0.5(7) . . . . ?
C41 N42 C42 C43 -0.5(6) . . . . ?
C59 N42 C42 C43 176.4(4) . . . . ?
N42 C42 C43 N41 1.1(6) . . . . ?
C41 N41 C43 C42 -1.3(6) . . . . ?
C44 N41 C43 C42 -178.6(4) . . . . ?
C41 N41 C44 C56 29.6(7) . . . . ?
C43 N41 C44 C56 -153.4(5) . . . . ?
C41 N41 C44 C45 -83.6(6) . . . . ?
C43 N41 C44 C45 93.4(6) . . . . ?
C41 N41 C44 C57 155.8(5) . . . . ?
C43 N41 C44 C57 -27.3(6) . . . . ?
N41 C44 C45 C46 -64.3(8) . . . . ?
C56 C44 C45 C46 176.6(6) . . . . ?
C57 C44 C45 C46 58.2(7) . . . . ?
N41 C44 C45 C50 123.4(5) . . . . ?
C56 C44 C45 C50 4.3(6) . . . . ?
C57 C44 C45 C50 -114.1(5) . . . . ?
C50 C45 C46 C47 -0.7(8) . . . . ?
C44 C45 C46 C47 -172.3(5) . . . . ?
C45 C46 C47 C48 -0.5(9) . . . . ?
C46 C47 C48 C49 0.7(10) . . . . ?
C47 C48 C49 C50 0.2(9) . . . . ?
C48 C49 C50 C45 -1.4(8) . . . . ?
C48 C49 C50 C51 175.1(6) . . . . ?
C46 C45 C50 C49 1.7(9) . . . . ?
C44 C45 C50 C49 174.7(5) . . . . ?
C46 C45 C50 C51 -175.5(5) . . . . ?
C44 C45 C50 C51 -2.5(6) . . . . ?
C49 C50 C51 C56 -177.5(6) . . . . ?
C45 C50 C51 C56 -0.6(6) . . . . ?
C49 C50 C51 C52 1.8(10) . . . . ?
C45 C50 C51 C52 178.7(6) . . . . ?
C56 C51 C52 C53 -0.7(9) . . . . ?
C50 C51 C52 C53 -180.0(6) . . . . ?
C51 C52 C53 C54 -1.0(9) . . . . ?
C52 C53 C54 C55 1.3(10) . . . . ?
C53 C54 C55 C56 0.2(9) . . . . ?
C52 C51 C56 C55 2.2(9) . . . . ?
C50 C51 C56 C55 -178.4(5) . . . . ?
C52 C51 C56 C44 -175.9(5) . . . . ?
C50 C51 C56 C44 3.5(6) . . . . ?
C54 C55 C56 C51 -1.9(8) . . . . ?
C54 C55 C56 C44 175.8(6) . . . . ?
N41 C44 C56 C51 -124.9(5) . . . . ?
C45 C44 C56 C51 -4.7(6) . . . . ?
C57 C44 C56 C51 110.0(5) . . . . ?
N41 C44 C56 C55 57.3(8) . . . . ?
C45 C44 C56 C55 177.5(6) . . . . ?
C57 C44 C56 C55 -67.9(7) . . . . ?
N41 C44 C57 C58 -59.6(6) . . . . ?
C56 C44 C57 C58 65.7(6) . . . . ?
C45 C44 C57 C58 176.6(5) . . . . ?
C41 N42 C59 C71 58.6(6) . . . . ?
C42 N42 C59 C71 -118.0(6) . . . . ?
C41 N42 C59 C60 -54.3(6) . . . . ?
C42 N42 C59 C60 129.1(5) . . . . ?
C41 N42 C59 C72 -178.1(4) . . . . ?
C42 N42 C59 C72 5.4(7) . . . . ?
N42 C59 C60 C61 -60.6(7) . . . . ?
C71 C59 C60 C61 -178.4(6) . . . . ?
C72 C59 C60 C61 62.1(8) . . . . ?
N42 C59 C60 C65 122.7(5) . . . . ?
C71 C59 C60 C65 4.9(6) . . . . ?
C72 C59 C60 C65 -114.6(5) . . . . ?
C65 C60 C61 C62 -1.4(9) . . . . ?
C59 C60 C61 C62 -177.9(6) . . . . ?
C60 C61 C62 C63 1.7(9) . . . . ?
C61 C62 C63 C64 -1.4(10) . . . . ?
C62 C63 C64 C65 0.8(10) . . . . ?
C61 C60 C65 C64 0.9(9) . . . . ?
C59 C60 C65 C64 177.9(5) . . . . ?
C61 C60 C65 C66 178.9(5) . . . . ?
C59 C60 C65 C66 -4.0(6) . . . . ?
C63 C64 C65 C60 -0.6(9) . . . . ?
C63 C64 C65 C66 -178.1(6) . . . . ?
C60 C65 C66 C67 -176.1(7) . . . . ?
C64 C65 C66 C67 1.6(11) . . . . ?
C60 C65 C66 C71 1.3(7) . . . . ?
C64 C65 C66 C71 179.1(6) . . . . ?
C71 C66 C67 C68 0.8(10) . . . . ?
C65 C66 C67 C68 178.0(6) . . . . ?
C66 C67 C68 C69 -0.9(11) . . . . ?
C67 C68 C69 C70 1.6(12) . . . . ?
C68 C69 C70 C71 -2.0(10) . . . . ?
C69 C70 C71 C66 1.8(9) . . . . ?
C69 C70 C71 C59 -179.3(5) . . . . ?
C67 C66 C71 C70 -1.3(9) . . . . ?
C65 C66 C71 C70 -179.1(5) . . . . ?
C67 C66 C71 C59 179.7(6) . . . . ?
C65 C66 C71 C59 1.9(6) . . . . ?
N42 C59 C71 C70 57.8(7) . . . . ?
C60 C59 C71 C70 177.0(5) . . . . ?
C72 C59 C71 C70 -64.0(7) . . . . ?
N42 C59 C71 C66 -123.2(5) . . . . ?
C60 C59 C71 C66 -4.0(6) . . . . ?
C72 C59 C71 C66 114.9(5) . . . . ?
N42 C59 C72 C73 178.4(4) . . . . ?
C71 C59 C72 C73 -59.3(6) . . . . ?
C60 C59 C72 C73 54.1(6) . . . . ?

_refine_diff_density_max         0.759
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.127

_shelxl_version_number           2014/6

