# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
S.Goswami
D.Sen
N.K.Das
H.-K.Fun
C.K.Quah
_publ_contact_author_name        'Prof. Fun, Hoong Kun'
_publ_contact_author_email       hkfun@usm.my

data_fs196_0m
_database_code_depnum_ccdc_archive 'CCDC 824877'
#TrackingRef 'CCDC_fs196_cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C38 H37 Cl N5 O3 Pd, 0.5(Cl4 Pd), 0.44(Cl2 Pd), H2 O'
_chemical_formula_sum            'C38 H39 Cl3.88 N5 O4 Pd1.94'
_chemical_formula_weight         973.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   21.8033(4)
_cell_length_b                   16.4269(3)
_cell_length_c                   22.7565(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.155(1)
_cell_angle_gamma                90.00
_cell_volume                     7936.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5713
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.88
_exptl_crystal_description       block
_exptl_crystal_colour            bronze
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3914
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_special_details           
;
The crystal was placed in the cold stream of an Oxford Cryosystems
Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating
at 100.0(1)K.
;
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34522
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9119
_reflns_number_gt                4803
_reflns_threshold_expression     I>2\s(I)

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

_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^)+(0.1457P)^2^+144.8642P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9119
_refine_ls_number_parameters     516
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1956
_refine_ls_R_factor_gt           0.1176
_refine_ls_wR_factor_ref         0.3417
_refine_ls_wR_factor_gt          0.2851
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001

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
Pd2A Pd 0.0517(2) 0.3824(3) 0.8242(3) 0.0444(19) Uani 0.248(5) 1 d PD . 1
Cl2A Cl -0.0562(4) 0.3800(6) 0.7855(7) 0.033(2) Uiso 0.248(5) 1 d PD . 1
Cl3A Cl 0.1472(6) 0.3756(9) 0.8695(8) 0.071(4) Uiso 0.248(5) 1 d PD . 1
Cl4A Cl 0.0692(8) 0.3966(10) 0.7361(8) 0.068(5) Uiso 0.248(5) 1 d PD . 1
Cl5A Cl 0.0314(6) 0.3885(7) 0.9182(6) 0.056(3) Uiso 0.248(5) 1 d PD . 1
Pd2B Pd 0.0508(2) 0.3949(2) 0.8665(4) 0.060(2) Uani 0.252(5) 1 d PD . 2
Cl2B Cl -0.0495(6) 0.3913(10) 0.8103(9) 0.071(5) Uiso 0.252(5) 1 d PD . 2
Cl3B Cl 0.1466(6) 0.3902(9) 0.9184(7) 0.074(4) Uiso 0.252(5) 1 d PD . 2
Cl4B Cl 0.0836(5) 0.3901(7) 0.7792(6) 0.053(3) Uiso 0.252(5) 1 d PD . 2
Cl5B Cl 0.0144(7) 0.3983(9) 0.9512(6) 0.073(4) Uiso 0.252(5) 1 d PD . 2
Pd2C Pd 0.0240(2) 0.38526(18) 0.7967(3) 0.109(2) Uani 0.441(6) 1 d PD . 3
Cl2C Cl 0.1351(5) 0.3759(8) 0.8383(6) 0.107(4) Uiso 0.441(6) 1 d PD . 3
Cl3C Cl -0.0212(6) 0.3770(8) 0.8744(5) 0.119(4) Uiso 0.441(6) 1 d PD . 3
Pd1 Pd 0.30205(4) 0.59896(5) 0.06702(4) 0.0545(4) Uani 1 1 d . . .
Cl1 Cl 0.3270(2) 0.5035(2) 0.00171(17) 0.0895(13) Uani 1 1 d . . .
O1 O 0.4158(4) 0.7138(4) 0.2277(5) 0.066(3) Uani 1 1 d . . .
O2 O 0.2716(4) 0.3955(4) 0.1681(4) 0.053(2) Uani 1 1 d . . .
H2 H 0.2946 0.3551 0.1802 0.080 Uiso 1 1 calc R . .
O3 O 0.2299(5) 0.7425(6) 0.1876(5) 0.083(3) Uani 1 1 d . . .
C20 C 0.3020(5) 0.4470(6) 0.1397(5) 0.043(2) Uani 1 1 d . . .
N2 N 0.2805(4) 0.6875(5) 0.1217(5) 0.058(3) Uani 1 1 d . . .
N3 N 0.3273(5) 0.6943(7) 0.0229(6) 0.076(4) Uani 1 1 d . . .
N4 N 0.5261(6) 0.8209(7) 0.0895(8) 0.115(6) Uani 1 1 d . . .
H4A H 0.5399 0.8127 0.0566 0.138 Uiso 1 1 calc R . .
N5 N 0.3163(9) 0.6293(7) 0.3760(6) 0.111(6) Uani 1 1 d . . .
H5B H 0.3058 0.5896 0.3978 0.133 Uiso 1 1 calc R . .
C1 C 0.4434(5) 0.6211(6) 0.1539(6) 0.054(3) Uani 1 1 d . . .
C2 C 0.4675(6) 0.6155(8) 0.1021(7) 0.062(3) Uani 1 1 d . . .
H2A H 0.4657 0.5646 0.0821 0.074 Uiso 1 1 calc R . .
C3 C 0.4940(6) 0.6814(10) 0.0789(8) 0.084(5) Uani 1 1 d . . .
C4 C 0.4969(6) 0.7582(7) 0.1116(9) 0.084(5) Uani 1 1 d . . .
C5 C 0.4711(5) 0.7669(8) 0.1621(8) 0.078(5) Uani 1 1 d . . .
H5A H 0.4723 0.8181 0.1817 0.094 Uiso 1 1 calc R . .
C6 C 0.4435(5) 0.6998(7) 0.1835(8) 0.070(4) Uani 1 1 d . . .
C7 C 0.3905(6) 0.6526(7) 0.2527(7) 0.067(4) Uani 1 1 d . . .
C8 C 0.3642(7) 0.6719(7) 0.2991(7) 0.070(4) Uani 1 1 d . . .
H8A H 0.3615 0.7272 0.3105 0.084 Uiso 1 1 calc R . .
C9 C 0.3412(9) 0.6109(8) 0.3301(7) 0.082(5) Uani 1 1 d . . .
C10 C 0.3457(8) 0.5265(8) 0.3115(6) 0.078(4) Uani 1 1 d . . .
C11 C 0.3708(7) 0.5088(7) 0.2647(6) 0.067(4) Uani 1 1 d . . .
H11A H 0.3729 0.4533 0.2536 0.080 Uiso 1 1 calc R . .
C12 C 0.3944(6) 0.5688(6) 0.2306(6) 0.060(4) Uani 1 1 d . . .
C13 C 0.4173(5) 0.5545(7) 0.1800(6) 0.055(3) Uani 1 1 d . . .
C14 C 0.4199(6) 0.4717(7) 0.1563(6) 0.058(3) Uani 1 1 d . . .
C15 C 0.4785(7) 0.4400(8) 0.1561(7) 0.080(5) Uani 1 1 d . . .
H15A H 0.5150 0.4723 0.1700 0.097 Uiso 1 1 calc R . .
C16 C 0.4843(7) 0.3627(9) 0.1362(8) 0.088(5) Uani 1 1 d . . .
H16A H 0.5253 0.3422 0.1373 0.106 Uiso 1 1 calc R . .
C17 C 0.4325(8) 0.3127(8) 0.1143(7) 0.083(5) Uani 1 1 d . . .
H17A H 0.4367 0.2598 0.0988 0.099 Uiso 1 1 calc R . .
C18 C 0.3747(6) 0.3450(7) 0.1167(6) 0.062(3) Uani 1 1 d . . .
H18A H 0.3382 0.3121 0.1041 0.074 Uiso 1 1 calc R . .
C19 C 0.3675(6) 0.4221(6) 0.1361(6) 0.056(3) Uani 1 1 d . . .
N1 N 0.2739(4) 0.5121(5) 0.1161(4) 0.050(2) Uani 1 1 d . . .
C21 C 0.2114(6) 0.5325(6) 0.1248(6) 0.062(3) Uani 1 1 d . . .
H21A H 0.1920 0.4840 0.1390 0.075 Uiso 1 1 calc R . .
H21B H 0.1840 0.5504 0.0861 0.075 Uiso 1 1 calc R . .
C22 C 0.2174(7) 0.5996(7) 0.1706(7) 0.072(4) Uani 1 1 d . . .
H22A H 0.2438 0.5781 0.2087 0.086 Uiso 1 1 calc R . .
H22B H 0.1749 0.6086 0.1778 0.086 Uiso 1 1 calc R . .
C23 C 0.2437(6) 0.6829(8) 0.1607(7) 0.063(3) Uani 1 1 d . . .
C24 C 0.3069(5) 0.7643(7) 0.1084(8) 0.076(5) Uani 1 1 d . . .
C25 C 0.3125(6) 0.8333(7) 0.1424(9) 0.087(5) Uani 1 1 d . . .
H25A H 0.2975 0.8339 0.1785 0.105 Uiso 1 1 calc R . .
C26 C 0.3407(9) 0.9045(10) 0.1243(14) 0.131(10) Uani 1 1 d . . .
H26A H 0.3444 0.9518 0.1488 0.158 Uiso 1 1 calc R . .
C27 C 0.3628(9) 0.9067(10) 0.0720(17) 0.156(15) Uani 1 1 d . . .
H27A H 0.3815 0.9547 0.0606 0.187 Uiso 1 1 calc R . .
C28 C 0.3568(7) 0.8361(8) 0.0359(11) 0.105(7) Uani 1 1 d . . .
C29 C 0.3804(7) 0.8344(12) -0.0145(12) 0.116(9) Uani 1 1 d . . .
H29A H 0.4016 0.8805 -0.0255 0.139 Uiso 1 1 calc R . .
C30 C 0.3731(7) 0.7641(13) -0.0498(10) 0.117(8) Uani 1 1 d . . .
H30A H 0.3849 0.7639 -0.0875 0.140 Uiso 1 1 calc R . .
C31 C 0.3480(6) 0.6934(10) -0.0289(8) 0.092(6) Uani 1 1 d . . .
H31A H 0.3456 0.6444 -0.0515 0.110 Uiso 1 1 calc R . .
C32 C 0.3297(6) 0.7664(8) 0.0567(9) 0.084(6) Uani 1 1 d . . .
C33 C 0.5181(7) 0.6704(10) 0.0239(9) 0.104(6) Uani 1 1 d . . .
H33A H 0.5077 0.6155 0.0078 0.157 Uiso 1 1 calc R . .
H33B H 0.5639 0.6776 0.0336 0.157 Uiso 1 1 calc R . .
H33C H 0.4986 0.7107 -0.0064 0.157 Uiso 1 1 calc R . .
C34 C 0.5356(9) 0.9024(9) 0.1185(13) 0.148(11) Uani 1 1 d . . .
H34A H 0.4964 0.9196 0.1301 0.177 Uiso 1 1 calc R . .
H34B H 0.5450 0.9426 0.0894 0.177 Uiso 1 1 calc R . .
C35 C 0.5894(8) 0.9002(9) 0.1742(13) 0.144(11) Uani 1 1 d . . .
H35A H 0.5944 0.9541 0.1931 0.215 Uiso 1 1 calc R . .
H35B H 0.6284 0.8850 0.1625 0.215 Uiso 1 1 calc R . .
H35C H 0.5801 0.8602 0.2029 0.215 Uiso 1 1 calc R . .
C36 C 0.3052(12) 0.7147(10) 0.3921(9) 0.124(8) Uani 1 1 d . . .
H36A H 0.3427 0.7482 0.3909 0.149 Uiso 1 1 calc R . .
H36B H 0.2688 0.7374 0.3625 0.149 Uiso 1 1 calc R . .
C37 C 0.2933(9) 0.7170(10) 0.4506(10) 0.127(8) Uani 1 1 d . . .
H37A H 0.2968 0.7732 0.4654 0.190 Uiso 1 1 calc R . .
H37B H 0.3241 0.6828 0.4778 0.190 Uiso 1 1 calc R . .
H37C H 0.2508 0.6966 0.4491 0.190 Uiso 1 1 calc R . .
C38 C 0.3191(14) 0.4612(10) 0.3451(8) 0.169(13) Uani 1 1 d . . .
H38A H 0.3199 0.4089 0.3246 0.253 Uiso 1 1 calc R . .
H38B H 0.2756 0.4749 0.3459 0.253 Uiso 1 1 calc R . .
H38C H 0.3445 0.4574 0.3864 0.253 Uiso 1 1 calc R . .
O1W O 0.3349(5) 0.2851(5) 0.2329(4) 0.081(3) Uani 1 1 d . . .
H1W1 H 0.3796 0.2789 0.2522 0.097 Uiso 1 1 d R . .
H2W1 H 0.3198 0.2744 0.2578 0.097 Uiso 1 1 d R . .

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
Pd2A 0.026(2) 0.0209(18) 0.080(5) -0.0002(18) -0.003(2) 0.0007(15)
Pd2B 0.057(3) 0.0202(17) 0.117(6) 0.013(2) 0.049(3) 0.0003(15)
Pd2C 0.078(3) 0.0247(12) 0.256(6) 0.035(2) 0.105(3) 0.0133(15)
Pd1 0.0462(5) 0.0346(5) 0.0737(7) 0.0227(4) -0.0051(4) -0.0117(4)
Cl1 0.144(4) 0.060(2) 0.063(2) 0.0194(16) 0.021(2) -0.013(2)
O1 0.050(5) 0.028(4) 0.114(8) 0.014(4) 0.004(5) -0.006(3)
O2 0.071(5) 0.026(4) 0.067(5) 0.006(3) 0.023(4) -0.007(3)
O3 0.086(7) 0.067(6) 0.088(7) -0.001(5) 0.003(6) 0.001(5)
C20 0.052(6) 0.023(5) 0.056(7) 0.004(4) 0.012(5) -0.007(4)
N2 0.043(5) 0.024(4) 0.097(8) 0.009(5) -0.002(5) -0.001(4)
N3 0.043(6) 0.061(7) 0.107(10) 0.056(7) -0.016(6) -0.009(5)
N4 0.067(8) 0.062(8) 0.225(18) 0.073(10) 0.051(10) 0.019(6)
N5 0.205(17) 0.052(7) 0.082(9) -0.028(7) 0.047(10) -0.051(9)
C1 0.032(6) 0.036(6) 0.085(9) 0.029(5) -0.008(6) -0.005(4)
C2 0.044(7) 0.055(7) 0.084(10) 0.020(6) 0.007(6) -0.004(5)
C3 0.040(7) 0.093(12) 0.114(13) 0.057(10) 0.005(8) -0.002(7)
C4 0.031(7) 0.035(7) 0.174(16) 0.043(8) -0.003(8) 0.006(5)
C5 0.029(6) 0.040(7) 0.163(15) 0.026(8) 0.017(8) 0.003(5)
C6 0.029(6) 0.034(6) 0.127(13) 0.030(7) -0.022(7) -0.008(5)
C7 0.065(8) 0.033(6) 0.082(10) 0.019(6) -0.024(7) -0.022(6)
C8 0.090(10) 0.032(6) 0.076(10) -0.004(6) -0.004(8) -0.017(6)
C9 0.128(14) 0.047(8) 0.067(10) -0.011(6) 0.011(9) -0.031(8)
C10 0.133(13) 0.040(7) 0.061(9) -0.010(6) 0.024(9) -0.029(7)
C11 0.109(11) 0.024(5) 0.051(8) 0.006(5) -0.015(7) -0.019(6)
C12 0.057(7) 0.026(5) 0.079(9) 0.012(5) -0.019(7) -0.013(5)
C13 0.041(6) 0.033(6) 0.081(9) 0.023(6) -0.005(6) -0.006(4)
C14 0.054(7) 0.034(6) 0.081(9) 0.016(6) 0.005(6) -0.003(5)
C15 0.062(9) 0.038(7) 0.135(14) 0.028(8) 0.009(8) -0.002(6)
C16 0.073(10) 0.065(9) 0.132(14) 0.040(9) 0.036(10) 0.010(8)
C17 0.104(12) 0.030(6) 0.122(13) 0.016(7) 0.042(10) 0.002(7)
C18 0.070(9) 0.034(6) 0.085(9) 0.003(6) 0.026(7) -0.018(6)
C19 0.071(8) 0.033(6) 0.064(8) 0.017(5) 0.015(6) -0.010(5)
N1 0.046(5) 0.034(5) 0.066(6) 0.011(4) 0.006(4) -0.019(4)
C21 0.063(8) 0.032(6) 0.093(10) 0.026(6) 0.022(7) -0.015(5)
C22 0.070(9) 0.048(7) 0.099(11) 0.022(7) 0.025(8) 0.001(6)
C23 0.052(8) 0.049(7) 0.080(10) 0.017(7) 0.001(7) 0.002(6)
C24 0.026(6) 0.029(6) 0.159(15) 0.038(8) -0.012(7) 0.007(4)
C25 0.048(7) 0.025(6) 0.175(16) 0.006(8) -0.004(9) 0.009(5)
C26 0.060(12) 0.033(8) 0.28(3) 0.014(13) -0.014(14) 0.017(8)
C27 0.054(11) 0.031(8) 0.36(4) 0.066(16) -0.006(17) -0.003(7)
C28 0.043(8) 0.037(7) 0.22(2) 0.069(10) 0.006(11) 0.007(6)
C29 0.037(8) 0.082(13) 0.21(2) 0.089(15) -0.007(11) -0.015(8)
C30 0.049(9) 0.135(17) 0.153(17) 0.107(15) -0.006(10) -0.013(10)
C31 0.054(8) 0.088(11) 0.122(14) 0.070(10) -0.007(8) -0.013(7)
C32 0.031(6) 0.053(8) 0.152(15) 0.055(9) -0.015(8) -0.011(6)
C33 0.064(10) 0.098(13) 0.156(17) 0.073(12) 0.034(11) 0.012(8)
C34 0.070(11) 0.044(9) 0.34(3) 0.076(14) 0.071(17) 0.019(8)
C35 0.059(10) 0.042(8) 0.34(3) 0.022(13) 0.076(16) -0.005(7)
C36 0.22(2) 0.055(9) 0.109(14) -0.042(9) 0.059(15) -0.044(12)
C37 0.118(15) 0.070(11) 0.18(2) -0.062(13) 0.014(14) 0.014(10)
C38 0.39(4) 0.059(10) 0.093(13) -0.033(9) 0.127(19) -0.094(16)
O1W 0.116(8) 0.039(5) 0.094(7) 0.025(4) 0.037(6) 0.020(5)

_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
Pd2A Cl3A 2.106(13) . ?
Pd2A Cl4A 2.136(17) . ?
Pd2A Cl5A 2.282(15) . ?
Pd2A Cl2A 2.317(11) . ?
Pd2A Cl2A 2.521(19) 2_556 ?
Pd2A Cl4A 2.691(18) 2_556 ?
Cl2A Cl4A 0.578(17) 2_556 ?
Cl2A Pd2A 2.521(19) 2_556 ?
Cl4A Cl2A 0.578(17) 2_556 ?
Cl4A Pd2A 2.691(18) 2_556 ?
Pd2B Cl3B 2.154(13) . ?
Pd2B Cl5B 2.246(16) . ?
Pd2B Cl4B 2.261(15) . ?
Pd2B Cl2B 2.269(13) . ?
Cl2B Cl4B 2.00(2) 2_556 ?
Cl4B Cl2B 2.00(2) 2_556 ?
Pd2C Pd2C 2.146(14) 2_556 ?
Pd2C Cl3C 2.214(12) . ?
Pd2C Cl2C 2.397(12) . ?
Pd1 N1 1.993(8) . ?
Pd1 N3 2.003(10) . ?
Pd1 N2 2.038(11) . ?
Pd1 Cl1 2.309(4) . ?
O1 C6 1.306(18) . ?
O1 C7 1.334(14) . ?
O2 C20 1.331(12) . ?
O2 H2 0.8400 . ?
O3 C23 1.228(16) . ?
C20 N1 1.288(13) . ?
C20 C19 1.504(17) . ?
N2 C23 1.329(17) . ?
N2 C24 1.446(14) . ?
N3 C31 1.36(2) . ?
N3 C32 1.41(2) . ?
N4 C4 1.365(17) . ?
N4 C34 1.49(3) . ?
N4 H4A 0.8800 . ?
N5 C9 1.32(2) . ?
N5 C36 1.48(2) . ?
N5 H5B 0.8800 . ?
C1 C2 1.398(19) . ?
C1 C13 1.423(15) . ?
C1 C6 1.46(2) . ?
C2 C3 1.386(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.46(2) . ?
C3 C33 1.48(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.396(17) . ?
C5 H5A 0.9500 . ?
C7 C8 1.35(2) . ?
C7 C12 1.475(18) . ?
C8 C9 1.384(19) . ?
C8 H8A 0.9500 . ?
C9 C10 1.460(18) . ?
C10 C11 1.335(19) . ?
C10 C38 1.51(2) . ?
C11 C12 1.422(17) . ?
C11 H11A 0.9500 . ?
C12 C13 1.377(18) . ?
C13 C14 1.469(17) . ?
C14 C15 1.381(18) . ?
C14 C19 1.394(16) . ?
C15 C16 1.36(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.39(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.381(19) . ?
C17 H17A 0.9500 . ?
C18 C19 1.361(16) . ?
C18 H18A 0.9500 . ?
N1 C21 1.459(15) . ?
C21 C22 1.502(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.36(2) . ?
C24 C32 1.38(2) . ?
C25 C26 1.43(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.38(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.41(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.36(3) . ?
C28 C32 1.419(18) . ?
C29 C30 1.40(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.41(2) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.52(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.41(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1W H1W1 0.9781 . ?
O1W H2W1 0.7387 . ?

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
Cl3A Pd2A Cl4A 95.6(7) . . ?
Cl3A Pd2A Cl5A 85.7(6) . . ?
Cl4A Pd2A Cl5A 171.2(6) . . ?
Cl3A Pd2A Cl2A 172.1(6) . . ?
Cl4A Pd2A Cl2A 91.6(5) . . ?
Cl5A Pd2A Cl2A 87.7(5) . . ?
Cl3A Pd2A Cl2A 103.1(6) . 2_556 ?
Cl4A Pd2A Cl2A 10.6(5) . 2_556 ?
Cl5A Pd2A Cl2A 171.1(4) . 2_556 ?
Cl2A Pd2A Cl2A 83.6(4) . 2_556 ?
Cl3A Pd2A Cl4A 177.6(6) . 2_556 ?
Cl4A Pd2A Cl4A 82.8(6) . 2_556 ?
Cl5A Pd2A Cl4A 95.6(5) . 2_556 ?
Cl2A Pd2A Cl4A 10.1(4) . 2_556 ?
Cl2A Pd2A Cl4A 75.5(4) 2_556 2_556 ?
Cl4A Cl2A Pd2A 125(2) 2_556 . ?
Pd2A Cl2A Pd2A 96.4(4) . 2_556 ?
Cl2A Cl4A Pd2A 126(3) 2_556 . ?
Pd2A Cl4A Pd2A 96.1(6) . 2_556 ?
Cl3B Pd2B Cl5B 91.1(6) . . ?
Cl3B Pd2B Cl4B 91.1(5) . . ?
Cl5B Pd2B Cl4B 177.7(6) . . ?
Cl3B Pd2B Cl2B 176.3(6) . . ?
Cl5B Pd2B Cl2B 90.0(6) . . ?
Cl4B Pd2B Cl2B 87.8(6) . . ?
Cl4B Cl2B Pd2B 131.4(8) 2_556 . ?
Cl2B Cl4B Pd2B 140.7(7) 2_556 . ?
Pd2C Pd2C Cl3C 125.8(4) 2_556 . ?
Pd2C Pd2C Cl2C 127.8(4) 2_556 . ?
Cl3C Pd2C Cl2C 105.9(5) . . ?
N1 Pd1 N3 174.3(5) . . ?
N1 Pd1 N2 91.5(4) . . ?
N3 Pd1 N2 82.8(5) . . ?
N1 Pd1 Cl1 91.3(3) . . ?
N3 Pd1 Cl1 94.4(5) . . ?
N2 Pd1 Cl1 177.2(3) . . ?
C6 O1 C7 120.2(11) . . ?
C20 O2 H2 109.5 . . ?
N1 C20 O2 119.2(10) . . ?
N1 C20 C19 124.8(9) . . ?
O2 C20 C19 116.0(9) . . ?
C23 N2 C24 121.4(12) . . ?
C23 N2 Pd1 128.7(8) . . ?
C24 N2 Pd1 109.6(10) . . ?
C31 N3 C32 120.4(12) . . ?
C31 N3 Pd1 127.6(11) . . ?
C32 N3 Pd1 111.4(10) . . ?
C4 N4 C34 123.0(18) . . ?
C4 N4 H4A 118.5 . . ?
C34 N4 H4A 118.5 . . ?
C9 N5 C36 122.1(14) . . ?
C9 N5 H5B 118.9 . . ?
C36 N5 H5B 118.9 . . ?
C2 C1 C13 124.3(12) . . ?
C2 C1 C6 119.1(11) . . ?
C13 C1 C6 116.6(13) . . ?
C3 C2 C1 122.6(14) . . ?
C3 C2 H2A 118.7 . . ?
C1 C2 H2A 118.7 . . ?
C2 C3 C4 117.0(16) . . ?
C2 C3 C33 119.2(17) . . ?
C4 C3 C33 123.8(14) . . ?
N4 C4 C5 122.4(16) . . ?
N4 C4 C3 115.7(17) . . ?
C5 C4 C3 121.9(12) . . ?
C6 C5 C4 119.6(15) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
O1 C6 C5 116.2(14) . . ?
O1 C6 C1 124.1(11) . . ?
C5 C6 C1 119.6(16) . . ?
O1 C7 C8 116.5(12) . . ?
O1 C7 C12 119.9(15) . . ?
C8 C7 C12 123.5(11) . . ?
C7 C8 C9 119.8(12) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
N5 C9 C8 120.0(13) . . ?
N5 C9 C10 121.0(13) . . ?
C8 C9 C10 119.0(15) . . ?
C11 C10 C9 120.3(12) . . ?
C11 C10 C38 121.6(12) . . ?
C9 C10 C38 118.0(14) . . ?
C10 C11 C12 123.3(12) . . ?
C10 C11 H11A 118.3 . . ?
C12 C11 H11A 118.3 . . ?
C13 C12 C11 125.8(11) . . ?
C13 C12 C7 120.2(11) . . ?
C11 C12 C7 114.0(13) . . ?
C12 C13 C1 118.3(11) . . ?
C12 C13 C14 121.0(10) . . ?
C1 C13 C14 120.5(13) . . ?
C15 C14 C19 117.9(12) . . ?
C15 C14 C13 117.5(11) . . ?
C19 C14 C13 124.5(11) . . ?
C16 C15 C14 120.6(13) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 122.6(14) . . ?
C15 C16 H16A 118.7 . . ?
C17 C16 H16A 118.7 . . ?
C18 C17 C16 115.6(13) . . ?
C18 C17 H17A 122.2 . . ?
C16 C17 H17A 122.2 . . ?
C19 C18 C17 123.0(12) . . ?
C19 C18 H18A 118.5 . . ?
C17 C18 H18A 118.5 . . ?
C18 C19 C14 120.3(12) . . ?
C18 C19 C20 116.8(10) . . ?
C14 C19 C20 122.6(11) . . ?
C20 N1 C21 120.4(9) . . ?
C20 N1 Pd1 130.5(8) . . ?
C21 N1 Pd1 109.1(6) . . ?
N1 C21 C22 109.0(10) . . ?
N1 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N1 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22 C23 122.3(12) . . ?
C21 C22 H22A 106.7 . . ?
C23 C22 H22A 106.7 . . ?
C21 C22 H22B 106.7 . . ?
C23 C22 H22B 106.7 . . ?
H22A C22 H22B 106.6 . . ?
O3 C23 N2 122.8(12) . . ?
O3 C23 C22 120.1(14) . . ?
N2 C23 C22 117.1(13) . . ?
C25 C24 C32 117.5(13) . . ?
C25 C24 N2 126.5(17) . . ?
C32 C24 N2 116.1(14) . . ?
C24 C25 C26 120(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 122(2) . . ?
C27 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C26 C27 C28 118.4(17) . . ?
C26 C27 H27A 120.8 . . ?
C28 C27 H27A 120.8 . . ?
C29 C28 C27 120.4(18) . . ?
C29 C28 C32 122.2(19) . . ?
C27 C28 C32 117(2) . . ?
C28 C29 C30 119.2(15) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C29 C30 C31 119(2) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
N3 C31 C30 121.0(19) . . ?
N3 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C24 C32 N3 118.0(11) . . ?
C24 C32 C28 124.4(18) . . ?
N3 C32 C28 117.6(18) . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C35 110.6(12) . . ?
N4 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N5 109.4(15) . . ?
C37 C36 H36A 109.8 . . ?
N5 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
N5 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C38 H38A 109.5 . . ?
C10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H1W1 O1W H2W1 101.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl4A Pd2A Cl2A Cl4A -30(3) . . . 2_556 ?
Cl5A Pd2A Cl2A Cl4A 142(3) . . . 2_556 ?
Cl2A Pd2A Cl2A Cl4A -37(3) 2_556 . . 2_556 ?
Cl4A Pd2A Cl2A Pd2A 5.3(5) . . . 2_556 ?
Cl5A Pd2A Cl2A Pd2A 176.5(4) . . . 2_556 ?
Cl2A Pd2A Cl2A Pd2A -1.7(5) 2_556 . . 2_556 ?
Cl4A Pd2A Cl2A Pd2A 35(3) 2_556 . . 2_556 ?
Cl3A Pd2A Cl4A Cl2A 136(3) . . . 2_556 ?
Cl2A Pd2A Cl4A Cl2A -41(3) . . . 2_556 ?
Cl4A Pd2A Cl4A Cl2A -46(3) 2_556 . . 2_556 ?
Cl3A Pd2A Cl4A Pd2A 171.8(6) . . . 2_556 ?
Cl2A Pd2A Cl4A Pd2A -4.9(5) . . . 2_556 ?
Cl2A Pd2A Cl4A Pd2A 36(3) 2_556 . . 2_556 ?
Cl4A Pd2A Cl4A Pd2A -10.0(7) 2_556 . . 2_556 ?
Cl5B Pd2B Cl2B Cl4B 178.0(11) . . . 2_556 ?
Cl4B Pd2B Cl2B Cl4B -2.5(10) . . . 2_556 ?
Cl3B Pd2B Cl4B Cl2B -178.7(12) . . . 2_556 ?
Cl2B Pd2B Cl4B Cl2B 4.8(9) . . . 2_556 ?
N1 Pd1 N2 C23 -17.8(10) . . . . ?
N3 Pd1 N2 C23 161.7(11) . . . . ?
N1 Pd1 N2 C24 167.9(7) . . . . ?
N3 Pd1 N2 C24 -12.6(7) . . . . ?
N2 Pd1 N3 C31 -176.6(11) . . . . ?
Cl1 Pd1 N3 C31 2.9(10) . . . . ?
N2 Pd1 N3 C32 11.7(8) . . . . ?
Cl1 Pd1 N3 C32 -168.9(7) . . . . ?
C13 C1 C2 C3 -178.4(11) . . . . ?
C6 C1 C2 C3 2.6(17) . . . . ?
C1 C2 C3 C4 1.1(18) . . . . ?
C1 C2 C3 C33 -179.7(12) . . . . ?
C34 N4 C4 C5 3(2) . . . . ?
C34 N4 C4 C3 -177.5(14) . . . . ?
C2 C3 C4 N4 176.8(11) . . . . ?
C33 C3 C4 N4 -2.5(19) . . . . ?
C2 C3 C4 C5 -3.6(18) . . . . ?
C33 C3 C4 C5 177.1(13) . . . . ?
N4 C4 C5 C6 -178.1(11) . . . . ?
C3 C4 C5 C6 2.3(19) . . . . ?
C7 O1 C6 C5 -177.2(10) . . . . ?
C7 O1 C6 C1 6.9(17) . . . . ?
C4 C5 C6 O1 -174.6(11) . . . . ?
C4 C5 C6 C1 1.5(18) . . . . ?
C2 C1 C6 O1 171.9(11) . . . . ?
C13 C1 C6 O1 -7.3(16) . . . . ?
C2 C1 C6 C5 -3.9(16) . . . . ?
C13 C1 C6 C5 176.9(10) . . . . ?
C6 O1 C7 C8 178.4(11) . . . . ?
C6 O1 C7 C12 0.6(16) . . . . ?
O1 C7 C8 C9 -175.3(12) . . . . ?
C12 C7 C8 C9 2(2) . . . . ?
C36 N5 C9 C8 7(3) . . . . ?
C36 N5 C9 C10 -173.8(17) . . . . ?
C7 C8 C9 N5 179.0(15) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
N5 C9 C10 C11 179.6(16) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
N5 C9 C10 C38 2(3) . . . . ?
C8 C9 C10 C38 -178.7(18) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C38 C10 C11 C12 177.8(17) . . . . ?
C10 C11 C12 C13 -176.0(13) . . . . ?
C10 C11 C12 C7 1.7(18) . . . . ?
O1 C7 C12 C13 -7.6(16) . . . . ?
C8 C7 C12 C13 174.8(12) . . . . ?
O1 C7 C12 C11 174.5(10) . . . . ?
C8 C7 C12 C11 -3.1(17) . . . . ?
C11 C12 C13 C1 -175.5(11) . . . . ?
C7 C12 C13 C1 6.9(16) . . . . ?
C11 C12 C13 C14 -0.6(18) . . . . ?
C7 C12 C13 C14 -178.2(10) . . . . ?
C2 C1 C13 C12 -179.1(11) . . . . ?
C6 C1 C13 C12 0.0(15) . . . . ?
C2 C1 C13 C14 6.0(16) . . . . ?
C6 C1 C13 C14 -175.0(10) . . . . ?
C12 C13 C14 C15 -116.7(14) . . . . ?
C1 C13 C14 C15 58.1(16) . . . . ?
C12 C13 C14 C19 60.9(17) . . . . ?
C1 C13 C14 C19 -124.3(13) . . . . ?
C19 C14 C15 C16 1(2) . . . . ?
C13 C14 C15 C16 178.3(14) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C18 C19 C14 -2(2) . . . . ?
C17 C18 C19 C20 -176.3(12) . . . . ?
C15 C14 C19 C18 -0.4(19) . . . . ?
C13 C14 C19 C18 -177.9(12) . . . . ?
C15 C14 C19 C20 174.1(12) . . . . ?
C13 C14 C19 C20 -3.5(19) . . . . ?
N1 C20 C19 C18 -128.7(12) . . . . ?
O2 C20 C19 C18 49.3(15) . . . . ?
N1 C20 C19 C14 56.7(17) . . . . ?
O2 C20 C19 C14 -125.4(11) . . . . ?
O2 C20 N1 C21 5.1(16) . . . . ?
C19 C20 N1 C21 -177.0(11) . . . . ?
O2 C20 N1 Pd1 -176.2(7) . . . . ?
C19 C20 N1 Pd1 1.7(17) . . . . ?
N2 Pd1 N1 C20 -128.8(10) . . . . ?
Cl1 Pd1 N1 C20 51.8(10) . . . . ?
N2 Pd1 N1 C21 50.0(8) . . . . ?
Cl1 Pd1 N1 C21 -129.4(8) . . . . ?
C20 N1 C21 C22 104.0(11) . . . . ?
Pd1 N1 C21 C22 -74.9(10) . . . . ?
N1 C21 C22 C23 61.5(15) . . . . ?
C24 N2 C23 O3 0.1(19) . . . . ?
Pd1 N2 C23 O3 -173.6(9) . . . . ?
C24 N2 C23 C22 179.0(11) . . . . ?
Pd1 N2 C23 C22 5.3(16) . . . . ?
C21 C22 C23 O3 156.4(13) . . . . ?
C21 C22 C23 N2 -22.5(19) . . . . ?
C23 N2 C24 C25 18.2(17) . . . . ?
Pd1 N2 C24 C25 -167.0(10) . . . . ?
C23 N2 C24 C32 -163.1(11) . . . . ?
Pd1 N2 C24 C32 11.6(12) . . . . ?
C32 C24 C25 C26 0.3(18) . . . . ?
N2 C24 C25 C26 178.9(12) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C26 C27 C28 C29 -177.0(17) . . . . ?
C26 C27 C28 C32 -1(3) . . . . ?
C27 C28 C29 C30 -179.1(14) . . . . ?
C32 C28 C29 C30 5(2) . . . . ?
C28 C29 C30 C31 -7(2) . . . . ?
C32 N3 C31 C30 0.8(18) . . . . ?
Pd1 N3 C31 C30 -170.3(9) . . . . ?
C29 C30 C31 N3 4(2) . . . . ?
C25 C24 C32 N3 176.6(10) . . . . ?
N2 C24 C32 N3 -2.2(16) . . . . ?
C25 C24 C32 C28 -1.7(18) . . . . ?
N2 C24 C32 C28 179.5(10) . . . . ?
C31 N3 C32 C24 178.9(11) . . . . ?
Pd1 N3 C32 C24 -8.7(13) . . . . ?
C31 N3 C32 C28 -2.6(17) . . . . ?
Pd1 N3 C32 C28 169.8(9) . . . . ?
C29 C28 C32 C24 177.9(13) . . . . ?
C27 C28 C32 C24 2(2) . . . . ?
C29 C28 C32 N3 -0.5(19) . . . . ?
C27 C28 C32 N3 -176.0(13) . . . . ?
C4 N4 C34 C35 76.7(19) . . . . ?
C9 N5 C36 C37 -165.5(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.859
_refine_diff_density_rms         0.174

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2W1 O3 0.74 1.90 2.630(15) 171.3 4_545
N5 H5B Cl1 0.88 2.76 3.563(15) 151.4 6_566
C38 H38C Cl1 0.98 2.81 3.577(16) 135.7 6_566