# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_q77b

_audit_creation_method           SHELXTL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41.16 H29.16 Cl9.49 N6 O4 Pd2'
_chemical_formula_weight         1221.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P31c

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

_cell_length_a                   16.5286(2)
_cell_length_b                   16.5286(2)
_cell_length_c                   30.1709(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7138.24(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      68.16

_exptl_crystal_description       Hexagonal
_exptl_crystal_colour            gold
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3621
_exptl_absorpt_coefficient_mu    11.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54020
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         68.93
_reflns_number_total             8243
_reflns_number_gt                7970
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0839P)^2^+142.5513P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_number_reflns         8243
_refine_ls_number_parameters     539
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0969
_refine_ls_wR_factor_ref         0.2468
_refine_ls_wR_factor_gt          0.2453
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.146
_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
Pd1A Pd 0.56449(8) 0.57544(8) 0.53940(4) 0.0371(3) Uani 1 1 d . . .
O1A O 0.3388(6) 0.3215(7) 0.5111(4) 0.030(3) Uani 1 1 d . . .
O2A O 0.573(2) 0.682(2) 0.6622(8) 0.165(14) Uani 1 1 d . . .
N1A N 0.4714(9) 0.5088(11) 0.5838(5) 0.043(4) Uani 1 1 d . . .
N2A N 0.4811(8) 0.4542(8) 0.5034(4) 0.026(2) Uani 1 1 d . . .
N3A N 0.6144(12) 0.6710(13) 0.5918(6) 0.061(5) Uani 1 1 d . . .
C1A C 0.4054(14) 0.3949(12) 0.5258(6) 0.041(4) Uani 1 1 d . . .
C2A C 0.3983(13) 0.4243(12) 0.5711(6) 0.039(4) Uani 1 1 d . . .
C3A C 0.3313(19) 0.3774(17) 0.6036(8) 0.075(7) Uani 1 1 d . . .
H3A H 0.2820 0.3152 0.5991 0.090 Uiso 1 1 calc R . .
C4A C 0.338(3) 0.424(2) 0.6424(10) 0.132(16) Uani 1 1 d . . .
H4A H 0.2885 0.3926 0.6629 0.159 Uiso 1 1 calc R . .
C5A C 0.411(3) 0.511(3) 0.6550(10) 0.103(11) Uani 1 1 d . . .
H5A H 0.4130 0.5399 0.6826 0.124 Uiso 1 1 calc R . .
C6A C 0.480(2) 0.5520(19) 0.6229(7) 0.088(9) Uani 1 1 d . . .
C7A C 0.560(2) 0.643(2) 0.6287(10) 0.113(14) Uani 1 1 d . . .
C8A C 0.5087(8) 0.4428(7) 0.4607(3) 0.041(4) Uani 1 1 d GU . .
C9A C 0.4997(9) 0.4879(7) 0.4237(3) 0.050(5) Uani 1 1 d G . .
H9A H 0.4856 0.5366 0.4274 0.060 Uiso 1 1 calc R . .
C10A C 0.5112(9) 0.4616(9) 0.3815(3) 0.058(5) Uani 1 1 d G . .
H10A H 0.5050 0.4925 0.3562 0.069 Uiso 1 1 calc R . .
C11A C 0.5318(9) 0.3903(9) 0.3762(3) 0.051(5) Uani 1 1 d G . .
H11A H 0.5396 0.3724 0.3473 0.061 Uiso 1 1 calc R . .
C12A C 0.5408(8) 0.3452(7) 0.4131(4) 0.066(6) Uani 1 1 d G . .
H12A H 0.5548 0.2964 0.4095 0.079 Uiso 1 1 calc R . .
C13A C 0.5293(7) 0.3714(7) 0.4554(3) 0.023(3) Uani 1 1 d GU . .
H13A H 0.5354 0.3406 0.4806 0.028 Uiso 1 1 calc R . .
C14A C 0.6975(9) 0.7624(7) 0.5885(5) 0.080(8) Uani 1 1 d G . .
C15A C 0.7158(8) 0.8110(8) 0.5488(4) 0.047(4) Uani 1 1 d GU . .
H15A H 0.6753 0.7835 0.5242 0.057 Uiso 1 1 calc R . .
C16A C 0.7935(9) 0.8998(8) 0.5451(5) 0.072(8) Uani 1 1 d G . .
H16A H 0.8061 0.9331 0.5179 0.087 Uiso 1 1 calc R . .
C17A C 0.8529(8) 0.9400(8) 0.5811(6) 0.079(7) Uani 1 1 d GU . .
H17A H 0.9060 1.0007 0.5785 0.095 Uiso 1 1 calc R . .
C18A C 0.8345(11) 0.8914(11) 0.6208(5) 0.102(9) Uani 1 1 d GU . .
H18A H 0.8751 0.9188 0.6454 0.123 Uiso 1 1 calc R . .
C19A C 0.7568(12) 0.8025(11) 0.6246(4) 0.084(8) Uani 1 1 d G . .
H19A H 0.7442 0.7693 0.6517 0.101 Uiso 1 1 calc R . .
Pd1B Pd 0.31932(7) 0.23078(7) 0.46045(3) 0.0333(3) Uani 1 1 d . . .
O1B O 0.3622(8) 0.0115(9) 0.4860(4) 0.043(3) Uani 1 1 d U . .
O2B O 0.2052(11) 0.2305(11) 0.3391(5) 0.060(4) Uani 1 1 d . . .
N1B N 0.2888(10) 0.1334(12) 0.4191(5) 0.044(4) Uani 1 1 d . . .
N2B N 0.3573(9) 0.1511(10) 0.4955(5) 0.041(3) Uani 1 1 d . . .
N3B N 0.2692(10) 0.2786(11) 0.4103(5) 0.043(3) Uani 1 1 d . . .
C1B C 0.3447(9) 0.0733(11) 0.4756(6) 0.033(3) Uani 1 1 d U . .
C2B C 0.3011(15) 0.0628(13) 0.4289(7) 0.051(5) Uani 1 1 d . . .
C3B C 0.2776(12) -0.0091(10) 0.4002(6) 0.043(4) Uani 1 1 d . . .
H3B H 0.2845 -0.0606 0.4090 0.051 Uiso 1 1 calc R . .
C4B C 0.2442(15) -0.0083(14) 0.3586(7) 0.057(5) Uani 1 1 d . . .
H4B H 0.2318 -0.0561 0.3378 0.068 Uiso 1 1 calc R . .
C5B C 0.2292(17) 0.0641(15) 0.3482(8) 0.066(6) Uani 1 1 d . . .
H5B H 0.2027 0.0655 0.3205 0.079 Uiso 1 1 calc R . .
C6B C 0.2542(11) 0.1368(10) 0.3797(5) 0.033(3) Uani 1 1 d . . .
C7B C 0.2447(12) 0.2209(13) 0.3748(7) 0.049(5) Uani 1 1 d . . .
C8B C 0.3931(7) 0.1596(8) 0.5388(3) 0.022(3) Uani 1 1 d GU . .
C9B C 0.4858(7) 0.1855(9) 0.5465(4) 0.062(6) Uani 1 1 d G . .
H9B H 0.5233 0.1841 0.5230 0.074 Uiso 1 1 calc R . .
C10B C 0.5237(7) 0.2135(9) 0.5886(5) 0.060(5) Uani 1 1 d G . .
H10B H 0.5871 0.2312 0.5939 0.072 Uiso 1 1 calc R . .
C11B C 0.4689(10) 0.2155(10) 0.6231(3) 0.090(8) Uani 1 1 d GU . .
H11B H 0.4948 0.2346 0.6519 0.108 Uiso 1 1 calc R . .
C12B C 0.3761(10) 0.1896(11) 0.6153(3) 0.061(6) Uani 1 1 d G . .
H12B H 0.3386 0.1909 0.6389 0.073 Uiso 1 1 calc R . .
C13B C 0.3382(7) 0.1616(9) 0.5732(4) 0.050(5) Uani 1 1 d G . .
H13B H 0.2748 0.1439 0.5679 0.060 Uiso 1 1 calc R . .
C14B C 0.2636(8) 0.3587(7) 0.4105(4) 0.052(5) Uani 1 1 d G . .
C15B C 0.2356(9) 0.3811(8) 0.4499(4) 0.048(4) Uani 1 1 d GU . .
H15B H 0.2258 0.3441 0.4756 0.058 Uiso 1 1 calc R . .
C16B C 0.2221(11) 0.4575(9) 0.4516(4) 0.077(7) Uani 1 1 d GU . .
H16B H 0.2030 0.4728 0.4785 0.093 Uiso 1 1 calc R . .
C17B C 0.2364(11) 0.5116(8) 0.4140(5) 0.073(6) Uani 1 1 d GU . .
H17B H 0.2272 0.5638 0.4152 0.087 Uiso 1 1 calc R . .
C18B C 0.2644(10) 0.4892(8) 0.3746(4) 0.062(5) Uani 1 1 d GU . .
H18B H 0.2742 0.5262 0.3489 0.074 Uiso 1 1 calc R . .
C19B C 0.2779(9) 0.4128(8) 0.3728(4) 0.062(6) Uani 1 1 d G . .
H19B H 0.2970 0.3975 0.3459 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.0652(6) -0.0483(6) 0.4362(5) 0.158(5) Uani 1 1 d . . .
C1S C 0.0000 0.0000 0.433(6) 0.302(13) Uani 1 3 d SU . .
H1S H 0.0000 0.0000 0.3999 0.362 Uiso 1 3 calc SR . .
Cl2 Cl 0.6235(17) 0.8663(11) 0.7668(6) 0.293(14) Uani 1 1 d D . .
Cl3 Cl 0.4444(14) 0.733(2) 0.7486(7) 0.297(13) Uani 1 1 d D . .
Cl4 Cl 0.5568(12) 0.6813(11) 0.7901(6) 0.233(9) Uani 1 1 d D . .
C2S C 0.557(2) 0.7521(18) 0.7495(10) 0.105(10) Uani 1 1 d D . .
H2S H 0.5773 0.7403 0.7202 0.125 Uiso 1 1 calc R . .
Cl5 Cl 0.8074(9) -0.0164(9) 0.2046(3) 0.119(4) Uani 0.836(17) 1 d P . .
Cl6 Cl 0.6289(9) -0.1237(11) 0.2402(4) 0.150(6) Uani 0.836(17) 1 d P . .
Cl7 Cl 0.7686(15) -0.1885(12) 0.2419(3) 0.182(8) Uani 0.836(17) 1 d P . .
C3S C 0.756(4) -0.085(4) 0.2442(12) 0.16(3) Uani 0.836(17) 1 d P . .
H3S H 0.7818 -0.0513 0.2730 0.186 Uiso 0.836(17) 1 calc PR . .
Cl8 Cl 0.5596(13) 0.4371(18) 0.7009(6) 0.232(13) Uani 0.794(19) 1 d PD . .
Cl9 Cl 0.4402(18) 0.433(2) 0.7628(6) 0.267(15) Uani 0.794(19) 1 d PD . .
Cl10 Cl 0.6142(14) 0.4827(17) 0.7892(6) 0.195(9) Uani 0.794(19) 1 d PD . .
C4S C 0.555(3) 0.495(3) 0.7471(12) 0.33(9) Uani 0.794(19) 1 d PD . .
H4S H 0.5761 0.5620 0.7409 0.401 Uiso 0.794(19) 1 calc PR . .
Cl11 Cl 0.2710(8) 0.7145(8) 0.5612(6) 0.107(6) Uani 0.60(2) 1 d P . .
C5S C 0.3333 0.6667 0.5407(16) 0.08(2) Uani 0.60(2) 3 d SP . .
H5S H 0.3333 0.6667 0.5075 0.091 Uiso 0.60(2) 3 calc SPR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1A 0.0339(6) 0.0361(6) 0.0418(6) -0.0023(6) 0.0018(5) 0.0179(5)
O1A 0.009(4) 0.022(5) 0.047(6) -0.007(4) 0.014(4) -0.002(4)
O2A 0.15(2) 0.19(3) 0.090(16) -0.113(18) -0.012(15) 0.036(19)
N1A 0.026(7) 0.057(9) 0.034(8) 0.006(7) 0.006(6) 0.012(6)
N2A 0.026(6) 0.016(5) 0.027(6) -0.010(5) -0.008(5) 0.005(5)
N3A 0.059(10) 0.067(11) 0.069(12) -0.051(9) -0.028(9) 0.040(9)
C1A 0.063(11) 0.035(9) 0.025(8) 0.000(7) -0.002(8) 0.024(9)
C2A 0.057(10) 0.033(8) 0.034(9) -0.005(7) 0.000(7) 0.028(8)
C3A 0.098(18) 0.063(14) 0.064(15) 0.019(11) 0.043(14) 0.040(13)
C4A 0.24(4) 0.10(2) 0.077(19) 0.037(17) 0.11(3) 0.10(3)
C5A 0.13(3) 0.10(2) 0.066(18) 0.024(16) 0.050(18) 0.05(2)
C6A 0.12(2) 0.067(15) 0.032(11) -0.003(10) 0.003(12) 0.013(15)
C7A 0.12(3) 0.09(2) 0.054(16) -0.037(15) 0.029(16) -0.001(17)
C8A 0.024(6) 0.048(8) 0.035(7) 0.000(6) -0.009(5) 0.005(5)
C9A 0.061(12) 0.045(10) 0.036(10) -0.001(8) 0.001(9) 0.020(9)
C10A 0.079(14) 0.069(13) 0.021(9) -0.001(8) -0.003(9) 0.035(11)
C11A 0.029(8) 0.056(11) 0.056(12) -0.007(9) 0.020(8) 0.012(8)
C12A 0.075(14) 0.096(17) 0.042(11) -0.025(11) -0.001(10) 0.054(14)
C13A 0.030(5) 0.015(4) 0.034(5) 0.003(3) 0.004(4) 0.019(4)
C14A 0.054(13) 0.064(14) 0.11(2) -0.049(14) -0.007(13) 0.023(12)
C15A 0.050(7) 0.043(7) 0.064(9) 0.003(6) -0.016(6) 0.034(6)
C16A 0.033(9) 0.026(8) 0.16(2) 0.006(11) -0.020(12) 0.016(8)
C17A 0.070(10) 0.073(10) 0.110(11) -0.017(8) -0.003(8) 0.048(8)
C18A 0.098(12) 0.102(12) 0.109(13) -0.022(9) 0.001(9) 0.052(9)
C19A 0.086(17) 0.081(17) 0.095(19) -0.062(16) -0.046(15) 0.049(15)
Pd1B 0.0295(5) 0.0293(5) 0.0412(6) 0.0001(5) -0.0027(5) 0.0146(5)
O1B 0.015(4) 0.060(6) 0.058(7) 0.002(5) 0.010(5) 0.023(4)
O2B 0.072(9) 0.079(10) 0.042(7) 0.005(7) -0.006(7) 0.048(8)
N1B 0.033(7) 0.064(10) 0.039(8) 0.007(7) -0.003(6) 0.027(7)
N2B 0.028(7) 0.031(7) 0.061(10) 0.000(6) -0.002(6) 0.013(6)
N3B 0.044(8) 0.064(10) 0.035(8) -0.010(7) -0.007(6) 0.038(8)
C1B 0.016(6) 0.029(6) 0.051(8) -0.004(6) -0.004(5) 0.010(5)
C2B 0.070(13) 0.042(10) 0.064(13) -0.013(9) -0.005(10) 0.045(10)
C3B 0.046(9) 0.014(7) 0.059(12) -0.020(7) -0.023(8) 0.007(6)
C4B 0.069(13) 0.052(11) 0.067(13) -0.007(9) -0.013(11) 0.044(10)
C5B 0.080(15) 0.054(12) 0.068(15) -0.013(10) -0.033(12) 0.036(11)
C6B 0.028(7) 0.023(7) 0.039(9) -0.010(6) -0.019(7) 0.005(6)
C7B 0.036(9) 0.044(10) 0.064(13) 0.018(9) -0.001(8) 0.016(8)
C8B 0.031(5) 0.018(4) 0.027(5) -0.006(3) -0.003(4) 0.018(4)
C9B 0.045(10) 0.084(15) 0.060(13) 0.017(11) 0.000(9) 0.035(11)
C10B 0.064(13) 0.026(9) 0.073(14) 0.001(9) -0.001(11) 0.009(9)
C11B 0.100(12) 0.086(11) 0.087(11) 0.000(8) -0.018(9) 0.047(9)
C12B 0.077(15) 0.061(13) 0.068(14) 0.006(11) 0.002(11) 0.052(12)
C13B 0.043(10) 0.055(12) 0.050(11) 0.003(9) 0.017(9) 0.024(9)
C14B 0.007(6) 0.041(9) 0.102(17) 0.008(10) -0.008(8) 0.008(6)
C15B 0.062(8) 0.016(6) 0.060(8) -0.005(6) -0.007(7) 0.015(6)
C16B 0.063(9) 0.074(10) 0.084(11) -0.005(8) -0.004(8) 0.027(8)
C17B 0.070(9) 0.056(9) 0.094(11) 0.006(7) -0.023(8) 0.033(7)
C18B 0.063(9) 0.035(7) 0.069(9) 0.018(7) -0.013(7) 0.011(6)
C19B 0.048(11) 0.026(9) 0.101(18) 0.000(10) -0.005(11) 0.011(8)
Cl1 0.070(5) 0.078(5) 0.327(18) 0.014(7) -0.003(7) 0.038(4)
C1S 0.301(13) 0.301(13) 0.303(18) 0.000 0.000 0.151(6)
Cl2 0.39(3) 0.133(11) 0.180(15) 0.004(10) -0.097(17) -0.002(14)
Cl3 0.28(2) 0.52(5) 0.158(13) -0.02(2) 0.014(16) 0.25(3)
Cl4 0.210(15) 0.189(14) 0.191(15) 0.098(12) -0.022(12) 0.018(11)
C2S 0.14(3) 0.058(15) 0.12(3) 0.013(15) 0.00(2) 0.046(17)
Cl5 0.125(8) 0.144(10) 0.071(6) 0.020(6) 0.013(5) 0.053(7)
Cl6 0.109(8) 0.195(14) 0.093(7) -0.032(8) 0.002(6) 0.037(8)
Cl7 0.35(2) 0.237(17) 0.037(4) 0.015(6) -0.001(8) 0.201(18)
C3S 0.19(4) 0.33(8) 0.06(2) -0.10(3) -0.06(3) 0.21(5)
Cl8 0.155(15) 0.31(3) 0.182(17) 0.104(18) 0.095(13) 0.082(16)
Cl9 0.35(4) 0.37(4) 0.101(11) -0.057(15) 0.021(15) 0.19(3)
Cl10 0.204(19) 0.28(3) 0.156(15) -0.008(15) -0.035(13) 0.160(19)
C4S 0.22(8) 0.38(12) 0.53(17) 0.38(13) 0.28(10) 0.25(9)
Cl11 0.056(6) 0.071(7) 0.204(17) 0.037(8) 0.007(7) 0.040(5)
C5S 0.11(3) 0.11(3) 0.01(2) 0.000 0.000 0.054(17)

_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
Pd1A N1A 1.919(14) . ?
Pd1A O1B 2.045(13) 3_665 ?
Pd1A N2A 2.082(11) . ?
Pd1A N3A 2.092(14) . ?
O1A C1A 1.24(2) . ?
O1A Pd1B 2.051(11) . ?
O2A C7A 1.16(3) . ?
N1A C6A 1.35(3) . ?
N1A C2A 1.37(2) . ?
N2A C1A 1.32(2) . ?
N2A C8A 1.411(14) . ?
N3A C7A 1.36(3) . ?
N3A C14A 1.45(2) . ?
C1A C2A 1.47(2) . ?
C2A C3A 1.39(3) . ?
C3A C4A 1.37(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.40(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.39(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.43(4) . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
Pd1B N1B 1.895(17) . ?
Pd1B N2B 2.019(14) . ?
Pd1B N3B 2.062(15) . ?
O1B C1B 1.233(19) . ?
O1B Pd1A 2.045(13) 2_655 ?
O2B C7B 1.31(2) . ?
N1B C2B 1.32(2) . ?
N1B C6B 1.33(2) . ?
N2B C1B 1.34(2) . ?
N2B C8B 1.412(18) . ?
N3B C7B 1.35(3) . ?
N3B C14B 1.373(17) . ?
C1B C2B 1.55(3) . ?
C2B C3B 1.36(2) . ?
C3B C4B 1.37(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.37(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.42(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.48(2) . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B C19B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
Cl1 C1S 1.632(13) . ?
C1S Cl1 1.632(13) 2 ?
C1S Cl1 1.632(13) 3 ?
C1S H1S 1.0000 . ?
Cl2 C2S 1.72(3) . ?
Cl3 C2S 1.72(3) . ?
Cl4 C2S 1.69(3) . ?
C2S H2S 1.0000 . ?
Cl5 C3S 1.57(6) . ?
Cl6 C3S 1.87(5) . ?
Cl7 C3S 1.83(5) . ?
C3S H3S 1.0000 . ?
Cl8 C4S 1.71(4) . ?
Cl9 C4S 1.71(4) . ?
Cl10 C4S 1.67(3) . ?
C4S H4S 1.0000 . ?
Cl11 C5S 1.70(2) . ?
C5S Cl11 1.70(2) 3_565 ?
C5S Cl11 1.70(2) 2_665 ?
C5S H5S 1.0000 . ?

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
N1A Pd1A O1B 172.2(5) . 3_665 ?
N1A Pd1A N2A 81.8(6) . . ?
O1B Pd1A N2A 91.8(5) 3_665 . ?
N1A Pd1A N3A 78.8(7) . . ?
O1B Pd1A N3A 107.6(7) 3_665 . ?
N2A Pd1A N3A 160.6(7) . . ?
C1A O1A Pd1B 135.9(11) . . ?
C6A N1A C2A 126.4(17) . . ?
C6A N1A Pd1A 117.6(15) . . ?
C2A N1A Pd1A 115.8(12) . . ?
C1A N2A C8A 128.0(12) . . ?
C1A N2A Pd1A 111.8(10) . . ?
C8A N2A Pd1A 120.2(9) . . ?
C7A N3A C14A 122.3(16) . . ?
C7A N3A Pd1A 114.6(16) . . ?
C14A N3A Pd1A 123.0(13) . . ?
O1A C1A N2A 126.1(15) . . ?
O1A C1A C2A 118.3(16) . . ?
N2A C1A C2A 115.5(15) . . ?
N1A C2A C3A 114.9(18) . . ?
N1A C2A C1A 114.9(16) . . ?
C3A C2A C1A 130.1(19) . . ?
C4A C3A C2A 118(3) . . ?
C4A C3A H3A 120.9 . . ?
C2A C3A H3A 120.9 . . ?
C3A C4A C5A 127(3) . . ?
C3A C4A H4A 116.5 . . ?
C5A C4A H4A 116.5 . . ?
C6A C5A C4A 113(3) . . ?
C6A C5A H5A 123.6 . . ?
C4A C5A H5A 123.6 . . ?
N1A C6A C5A 121(3) . . ?
N1A C6A C7A 118(2) . . ?
C5A C6A C7A 122(3) . . ?
O2A C7A N3A 128(3) . . ?
O2A C7A C6A 121(3) . . ?
N3A C7A C6A 111(2) . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A N2A 122.2(8) . . ?
C13A C8A N2A 116.8(8) . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A C8A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C8A C13A H13A 120.0 . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A N3A 118.7(12) . . ?
C19A C14A N3A 121.2(12) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
N1B Pd1B N2B 80.1(6) . . ?
N1B Pd1B O1A 171.8(6) . . ?
N2B Pd1B O1A 95.8(6) . . ?
N1B Pd1B N3B 81.7(6) . . ?
N2B Pd1B N3B 161.8(6) . . ?
O1A Pd1B N3B 102.3(5) . . ?
C1B O1B Pd1A 134.4(12) . 2_655 ?
C2B N1B C6B 120.0(17) . . ?
C2B N1B Pd1B 120.7(13) . . ?
C6B N1B Pd1B 119.3(12) . . ?
C1B N2B C8B 111.6(13) . . ?
C1B N2B Pd1B 116.3(12) . . ?
C8B N2B Pd1B 132.1(10) . . ?
C7B N3B C14B 122.7(14) . . ?
C7B N3B Pd1B 110.3(12) . . ?
C14B N3B Pd1B 127.0(11) . . ?
O1B C1B N2B 133.9(16) . . ?
O1B C1B C2B 115.2(14) . . ?
N2B C1B C2B 110.9(14) . . ?
N1B C2B C3B 121.8(19) . . ?
N1B C2B C1B 112.0(15) . . ?
C3B C2B C1B 126.2(15) . . ?
C2B C3B C4B 120.9(17) . . ?
C2B C3B H3B 119.6 . . ?
C4B C3B H3B 119.6 . . ?
C5B C4B C3B 117.8(19) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 121.1 . . ?
C4B C5B C6B 118.7(19) . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B H5B 120.6 . . ?
N1B C6B C5B 120.6(16) . . ?
N1B C6B C7B 112.2(15) . . ?
C5B C6B C7B 127.1(16) . . ?
O2B C7B N3B 123.9(17) . . ?
O2B C7B C6B 119.2(18) . . ?
N3B C7B C6B 116.5(16) . . ?
C9B C8B C13B 120.0 . . ?
C9B C8B N2B 121.8(9) . . ?
C13B C8B N2B 116.7(9) . . ?
C8B C9B C10B 120.0 . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C8B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C8B C13B H13B 120.0 . . ?
N3B C14B C15B 116.8(11) . . ?
N3B C14B C19B 123.1(11) . . ?
C15B C14B C19B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
Cl1 C1S Cl1 119.7(12) . 2 ?
Cl1 C1S Cl1 119.7(12) . 3 ?
Cl1 C1S Cl1 119.7(12) 2 3 ?
Cl1 C1S H1S 93.3 . . ?
Cl1 C1S H1S 93.3 2 . ?
Cl1 C1S H1S 93.3 3 . ?
Cl4 C2S Cl3 104.8(19) . . ?
Cl4 C2S Cl2 108.6(19) . . ?
Cl3 C2S Cl2 105(2) . . ?
Cl4 C2S H2S 112.8 . . ?
Cl3 C2S H2S 112.8 . . ?
Cl2 C2S H2S 112.8 . . ?
Cl5 C3S Cl7 112(2) . . ?
Cl5 C3S Cl6 108(2) . . ?
Cl7 C3S Cl6 108(3) . . ?
Cl5 C3S H3S 109.7 . . ?
Cl7 C3S H3S 109.7 . . ?
Cl6 C3S H3S 109.7 . . ?
Cl10 C4S Cl8 111(2) . . ?
Cl10 C4S Cl9 105(2) . . ?
Cl8 C4S Cl9 104(2) . . ?
Cl10 C4S H4S 112.2 . . ?
Cl8 C4S H4S 112.2 . . ?
Cl9 C4S H4S 112.2 . . ?
Cl11 C5S Cl11 107.5(18) . 3_565 ?
Cl11 C5S Cl11 107.5(18) . 2_665 ?
Cl11 C5S Cl11 107.5(18) 3_565 2_665 ?
Cl11 C5S H5S 111.3 . . ?
Cl11 C5S H5S 111.3 3_565 . ?
Cl11 C5S H5S 111.3 2_665 . ?

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
O1B Pd1A N1A C6A -145(4) 3_665 . . . ?
N2A Pd1A N1A C6A -179(2) . . . . ?
N3A Pd1A N1A C6A 1.8(19) . . . . ?
O1B Pd1A N1A C2A 30(5) 3_665 . . . ?
N2A Pd1A N1A C2A -3.8(12) . . . . ?
N3A Pd1A N1A C2A 176.9(14) . . . . ?
N1A Pd1A N2A C1A 3.6(12) . . . . ?
O1B Pd1A N2A C1A -172.0(11) 3_665 . . . ?
N3A Pd1A N2A C1A 6(2) . . . . ?
N1A Pd1A N2A C8A -175.8(10) . . . . ?
O1B Pd1A N2A C8A 8.6(10) 3_665 . . . ?
N3A Pd1A N2A C8A -173.5(15) . . . . ?
N1A Pd1A N3A C7A -1(2) . . . . ?
O1B Pd1A N3A C7A 174(2) 3_665 . . . ?
N2A Pd1A N3A C7A -4(3) . . . . ?
N1A Pd1A N3A C14A -178.0(15) . . . . ?
O1B Pd1A N3A C14A -2.4(15) 3_665 . . . ?
N2A Pd1A N3A C14A 179.7(13) . . . . ?
Pd1B O1A C1A N2A 23(3) . . . . ?
Pd1B O1A C1A C2A -161.7(12) . . . . ?
C8A N2A C1A O1A -8(3) . . . . ?
Pd1A N2A C1A O1A 172.3(14) . . . . ?
C8A N2A C1A C2A 176.6(13) . . . . ?
Pd1A N2A C1A C2A -2.7(18) . . . . ?
C6A N1A C2A C3A -5(3) . . . . ?
Pd1A N1A C2A C3A -179.5(16) . . . . ?
C6A N1A C2A C1A 178(2) . . . . ?
Pd1A N1A C2A C1A 3.5(19) . . . . ?
O1A C1A C2A N1A -175.7(15) . . . . ?
N2A C1A C2A N1A 0(2) . . . . ?
O1A C1A C2A C3A 8(3) . . . . ?
N2A C1A C2A C3A -177(2) . . . . ?
N1A C2A C3A C4A 8(4) . . . . ?
C1A C2A C3A C4A -176(3) . . . . ?
C2A C3A C4A C5A -6(6) . . . . ?
C3A C4A C5A C6A 1(6) . . . . ?
C2A N1A C6A C5A 0(4) . . . . ?
Pd1A N1A C6A C5A 174(3) . . . . ?
C2A N1A C6A C7A -177(3) . . . . ?
Pd1A N1A C6A C7A -2(4) . . . . ?
C4A C5A C6A N1A 2(5) . . . . ?
C4A C5A C6A C7A 178(4) . . . . ?
C14A N3A C7A O2A -5(7) . . . . ?
Pd1A N3A C7A O2A 179(4) . . . . ?
C14A N3A C7A C6A 177(2) . . . . ?
Pd1A N3A C7A C6A 1(4) . . . . ?
N1A C6A C7A O2A -177(4) . . . . ?
C5A C6A C7A O2A 7(7) . . . . ?
N1A C6A C7A N3A 1(5) . . . . ?
C5A C6A C7A N3A -175(3) . . . . ?
C1A N2A C8A C9A 104.1(15) . . . . ?
Pd1A N2A C8A C9A -76.6(11) . . . . ?
C1A N2A C8A C13A -64.3(17) . . . . ?
Pd1A N2A C8A C13A 115.0(8) . . . . ?
C13A C8A C9A C10A 0.0 . . . . ?
N2A C8A C9A C10A -168.1(11) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C8A 0.0 . . . . ?
C9A C8A C13A C12A 0.0 . . . . ?
N2A C8A C13A C12A 168.7(10) . . . . ?
C7A N3A C14A C15A -139(3) . . . . ?
Pd1A N3A C14A C15A 36.9(17) . . . . ?
C7A N3A C14A C19A 39(3) . . . . ?
Pd1A N3A C14A C19A -145.0(10) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
N3A C14A C15A C16A 178.2(14) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
N3A C14A C19A C18A -178.1(14) . . . . ?
C1A O1A Pd1B N1B 146(3) . . . . ?
C1A O1A Pd1B N2B 87.1(17) . . . . ?
C1A O1A Pd1B N3B -95.5(17) . . . . ?
N2B Pd1B N1B C2B 1.3(15) . . . . ?
O1A Pd1B N1B C2B -59(4) . . . . ?
N3B Pd1B N1B C2B -178.4(16) . . . . ?
N2B Pd1B N1B C6B -179.0(14) . . . . ?
O1A Pd1B N1B C6B 121(4) . . . . ?
N3B Pd1B N1B C6B 1.3(13) . . . . ?
N1B Pd1B N2B C1B -0.2(11) . . . . ?
O1A Pd1B N2B C1B 172.6(11) . . . . ?
N3B Pd1B N2B C1B 1(3) . . . . ?
N1B Pd1B N2B C8B -177.7(13) . . . . ?
O1A Pd1B N2B C8B -4.9(13) . . . . ?
N3B Pd1B N2B C8B -176.9(15) . . . . ?
N1B Pd1B N3B C7B -2.1(12) . . . . ?
N2B Pd1B N3B C7B -3(3) . . . . ?
O1A Pd1B N3B C7B -174.8(12) . . . . ?
N1B Pd1B N3B C14B -179.5(14) . . . . ?
N2B Pd1B N3B C14B 179.6(14) . . . . ?
O1A Pd1B N3B C14B 7.8(14) . . . . ?
Pd1A O1B C1B N2B -2(3) 2_655 . . . ?
Pd1A O1B C1B C2B 176.0(11) 2_655 . . . ?
C8B N2B C1B O1B -5(2) . . . . ?
Pd1B N2B C1B O1B 177.2(15) . . . . ?
C8B N2B C1B C2B 177.3(13) . . . . ?
Pd1B N2B C1B C2B -0.7(17) . . . . ?
C6B N1B C2B C3B -1(3) . . . . ?
Pd1B N1B C2B C3B 178.4(15) . . . . ?
C6B N1B C2B C1B 178.3(15) . . . . ?
Pd1B N1B C2B C1B -2(2) . . . . ?
O1B C1B C2B N1B -176.6(15) . . . . ?
N2B C1B C2B N1B 2(2) . . . . ?
O1B C1B C2B C3B 3(3) . . . . ?
N2B C1B C2B C3B -178.8(19) . . . . ?
N1B C2B C3B C4B 3(3) . . . . ?
C1B C2B C3B C4B -176.3(19) . . . . ?
C2B C3B C4B C5B -4(3) . . . . ?
C3B C4B C5B C6B 4(3) . . . . ?
C2B N1B C6B C5B 1(3) . . . . ?
Pd1B N1B C6B C5B -179.0(15) . . . . ?
C2B N1B C6B C7B 179.5(17) . . . . ?
Pd1B N1B C6B C7B -0.2(19) . . . . ?
C4B C5B C6B N1B -2(3) . . . . ?
C4B C5B C6B C7B 179(2) . . . . ?
C14B N3B C7B O2B -7(3) . . . . ?
Pd1B N3B C7B O2B 175.6(15) . . . . ?
C14B N3B C7B C6B -179.8(14) . . . . ?
Pd1B N3B C7B C6B 2.7(19) . . . . ?
N1B C6B C7B O2B -175.1(16) . . . . ?
C5B C6B C7B O2B 4(3) . . . . ?
N1B C6B C7B N3B -2(2) . . . . ?
C5B C6B C7B N3B 176.9(19) . . . . ?
C1B N2B C8B C9B 75.0(14) . . . . ?
Pd1B N2B C8B C9B -107.4(12) . . . . ?
C1B N2B C8B C13B -119.0(12) . . . . ?
Pd1B N2B C8B C13B 58.6(15) . . . . ?
C13B C8B C9B C10B 0.0 . . . . ?
N2B C8B C9B C10B 165.6(12) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C11B C12B C13B C8B 0.0 . . . . ?
C9B C8B C13B C12B 0.0 . . . . ?
N2B C8B C13B C12B -166.3(11) . . . . ?
C7B N3B C14B C15B 142.7(15) . . . . ?
Pd1B N3B C14B C15B -40.2(16) . . . . ?
C7B N3B C14B C19B -33(2) . . . . ?
Pd1B N3B C14B C19B 144.5(9) . . . . ?
N3B C14B C15B C16B -175.5(12) . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
N3B C14B C19B C18B 175.2(13) . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        66.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.183
_database_code_depnum_ccdc_archive 'CCDC 943077'