# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1438609'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        
'trans-dichlorido-bis(1,3-bis(2-ethoxy-2-oxoethyl)-imidazol-2-ylidine)- palladium(II)'

_chemical_formula_moiety         'C22 H32 Cl2 N4 O8 Pd'
_chemical_formula_sum            'C22 H32 Cl2 N4 O8 Pd'
_chemical_formula_weight         657.81

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'


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

_cell_length_a                   12.2261(3)
_cell_length_b                   27.7257(6)
_cell_length_c                   17.0282(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.793(2)
_cell_angle_gamma                90
_cell_volume                     5688.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    59489
_cell_measurement_theta_min      1.41
_cell_measurement_theta_max      25.21

_exptl_crystal_description       pale
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7281
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_process_details   'X-RED (Stoe, 2009)'

_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_method       'ω scan, δ ω = 1.0 deg'
_diffrn_measurement_details      
; 
 360 frames, 1 min exposure time
;
_diffrn_reflns_number            69663
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         24.626
_diffrn_reflns_theta_full        24.626
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993

_reflns_number_total             9541
_reflns_number_gt                8093
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'X-AREA (Stoe, 2011)'
_computing_cell_refinement       'X-AREA (Stoe, 2011)'
_computing_data_reduction        'X-RED (Stoe, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond (Blankenburg, 2015)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+3.2999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00059(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9541
_refine_ls_number_parameters     746
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_refine_special_details          
;
 C11 is disordered over two sides with occupancies
 of 0.75/0.25. C22 is disorderd over two sides with occupancies
 of 0.6788/0.3213. O12, C32 and C33 were refined as disordered
 over two sides (occupancies 0.5627/0.4373). O15, C43 and
 C44 were refined as disordered over two sides (occupancies
 0.5627/0.4373).
;
_vrf_PLAT230_ALERT_2_B           
;
 PROBLEM: Hirshfeld Test Diff for C28 -- C29 .. 10.5 s.u.
 PROBLEM: Hirshfeld Test Diff for C39 -- C40 .. 11.2 s.u.
 RESPONSE: Caused by vibration of the ethyl substituents.
;

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
C1 C 0.3891(2) 0.06841(10) 0.93981(17) 0.0302(6) Uani 1 1 d . . . . .
C2 C 0.5312(3) 0.03676(11) 0.88744(19) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.574(3) 0.0118(12) 0.866(2) 0.044 Uiso 1 1 d . U . . .
C3 C 0.5552(3) 0.08306(12) 0.90361(19) 0.0360(7) Uani 1 1 d . . . . .
H3 H 0.616(3) 0.1011(12) 0.898(2) 0.043 Uiso 1 1 d . U . . .
C4 C 0.3693(3) -0.01722(11) 0.8972(2) 0.0394(7) Uani 1 1 d . . . . .
H4A H 0.3112 -0.0181 0.9304 0.047 Uiso 1 1 calc R U . . .
H4B H 0.4206 -0.0439 0.9136 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3176(3) -0.02374(13) 0.8116(2) 0.0486(9) Uani 1 1 d . . . . .
C6 C 0.1730(4) -0.0658(2) 0.7270(3) 0.096(2) Uani 1 1 d . . . . .
H6A H 0.2274 -0.0702 0.6914 0.115 Uiso 1 1 calc R U . . .
H6B H 0.1335 -0.0964 0.7292 0.115 Uiso 1 1 calc R U . . .
C7 C 0.0940(5) -0.0288(3) 0.6940(3) 0.109(2) Uani 1 1 d . . . . .
H7A H 0.0464 -0.0210 0.7323 0.163 Uiso 1 1 calc R U . . .
H7B H 0.0491 -0.0406 0.6453 0.163 Uiso 1 1 calc R U . . .
H7C H 0.1338 -0.0001 0.6824 0.163 Uiso 1 1 calc R U . . .
C8 C 0.4623(3) 0.15119(10) 0.96436(18) 0.0335(6) Uani 1 1 d . . . . .
H8A H 0.3856 0.1586 0.9700 0.040 Uiso 1 1 calc R U . . .
H8B H 0.4839 0.1736 0.9252 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5367(3) 0.15851(11) 1.04320(19) 0.0355(7) Uani 1 1 d . . . . .
C10 C 0.5695(3) 0.21186(14) 1.1544(2) 0.0560(10) Uani 1 1 d D . . . .
H10A H 0.5614 0.2466 1.1620 0.067 Uiso 0.75 1 calc R U P A 1
H10B H 0.6480 0.2050 1.1541 0.067 Uiso 0.75 1 calc R U P A 1
H10C H 0.6381 0.1931 1.1676 0.067 Uiso 0.25 1 calc R U P B 2
H10D H 0.5277 0.2104 1.1986 0.067 Uiso 0.25 1 calc R U P B 2
C11 C 0.5302(5) 0.1843(2) 1.2223(3) 0.0624(14) Uani 0.75 1 d D . P C 1
H11A H 0.5650 0.1977 1.2730 0.094 Uiso 0.75 1 calc R U P C 1
H11B H 0.5505 0.1505 1.2197 0.094 Uiso 0.75 1 calc R U P C 1
H11C H 0.4502 0.1870 1.2171 0.094 Uiso 0.75 1 calc R U P C 1
C11A C 0.5905(17) 0.2626(6) 1.1307(11) 0.077(6) Uani 0.25 1 d D . P C 2
H11D H 0.5217 0.2807 1.1238 0.115 Uiso 0.25 1 calc R U P C 2
H11E H 0.6194 0.2624 1.0811 0.115 Uiso 0.25 1 calc R U P C 2
H11F H 0.6442 0.2776 1.1721 0.115 Uiso 0.25 1 calc R U P C 2
C12 C 0.1050(2) 0.07485(9) 1.03295(16) 0.0282(6) Uani 1 1 d . . . . .
C13 C -0.0356(3) 0.05025(11) 1.09374(19) 0.0350(7) Uani 1 1 d . . . . .
H13 H -0.072(3) 0.0299(12) 1.121(2) 0.042 Uiso 1 1 d . U . . .
C14 C -0.0654(2) 0.09246(11) 1.05997(18) 0.0329(6) Uani 1 1 d . . . . .
H14 H -0.124(3) 0.1101(12) 1.060(2) 0.040 Uiso 1 1 d . U . . .
C15 C 0.1345(3) -0.00171(10) 1.10863(18) 0.0350(7) Uani 1 1 d . . . . .
H15A H 0.1936 -0.0072 1.0773 0.042 Uiso 1 1 calc R U . . .
H15B H 0.0873 -0.0305 1.1041 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1851(3) 0.00601(12) 1.1946(2) 0.0411(7) Uani 1 1 d . . . . .
C17 C 0.3143(5) -0.0249(2) 1.3020(3) 0.0877(16) Uani 1 1 d . . . . .
H17A H 0.3409 0.0078 1.3163 0.105 Uiso 1 1 calc R U . . .
H17B H 0.2582 -0.0332 1.3346 0.105 Uiso 1 1 calc R U . . .
C18 C 0.4023(5) -0.0572(2) 1.3176(3) 0.0999(19) Uani 1 1 d . . . . .
H18A H 0.3761 -0.0895 1.3022 0.150 Uiso 1 1 calc R U . . .
H18B H 0.4326 -0.0568 1.3740 0.150 Uiso 1 1 calc R U . . .
H18C H 0.4594 -0.0480 1.2874 0.150 Uiso 1 1 calc R U . . .
C19 C 0.0218(2) 0.15147(10) 0.97710(17) 0.0319(6) Uani 1 1 d . . . . .
H19A H 0.0965 0.1570 0.9653 0.038 Uiso 1 1 calc R U . . .
H19B H 0.0029 0.1788 1.0087 0.038 Uiso 1 1 calc R U . . .
C20 C -0.0595(3) 0.14906(11) 0.90033(18) 0.0351(7) Uani 1 1 d . . . . .
C21 C -0.1085(3) 0.18652(17) 0.7738(2) 0.0678(12) Uani 1 1 d D . . . .
H21C H -0.1818 0.1741 0.7794 0.081 Uiso 0.3213 1 calc R U P D 2
H21D H -0.1175 0.2205 0.7584 0.081 Uiso 0.3213 1 calc R U P D 2
H21A H -0.0971 0.2174 0.7482 0.081 Uiso 0.6788 1 calc R U P E 1
H21B H -0.1862 0.1848 0.7812 0.081 Uiso 0.6788 1 calc R U P E 1
C22A C -0.069(2) 0.1603(7) 0.7106(12) 0.076(2) Uani 0.3213 1 d D U P F 2
H22A H 0.0047 0.1715 0.7058 0.114 Uiso 0.3213 1 calc R U P F 2
H22B H -0.1190 0.1657 0.6607 0.114 Uiso 0.3213 1 calc R U P F 2
H22C H -0.0663 0.1261 0.7229 0.114 Uiso 0.3213 1 calc R U P F 2
C23 C 1.1068(2) 0.24279(10) 1.15190(18) 0.0325(6) Uani 1 1 d . . . . .
C24 C 1.2495(3) 0.20091(12) 1.11818(19) 0.0386(7) Uani 1 1 d . . . . .
H24 H 1.294(3) 0.1736(13) 1.117(2) 0.046 Uiso 1 1 d . U . . .
C25 C 1.2495(3) 0.24427(12) 1.0835(2) 0.0396(7) Uani 1 1 d . . . . .
H25 H 1.298(3) 0.2567(13) 1.053(2) 0.048 Uiso 1 1 d . U . . .
C26 C 1.1307(3) 0.15991(11) 1.2060(2) 0.0406(7) Uani 1 1 d . . . . .
H26A H 1.1785 0.1324 1.1991 0.049 Uiso 1 1 calc R U . . .
H26B H 1.0541 0.1506 1.1847 0.049 Uiso 1 1 calc R U . . .
C27 C 1.1396(3) 0.16992(13) 1.2937(2) 0.0492(9) Uani 1 1 d . . . . .
C28 C 1.2297(5) 0.2151(3) 1.4048(3) 0.103(2) Uani 1 1 d D . . . .
H28A H 1.2017 0.2481 1.4065 0.123 Uiso 1 1 calc R U . . .
H28B H 1.1844 0.1940 1.4326 0.123 Uiso 1 1 calc R U . . .
C29 C 1.3380(6) 0.2132(3) 1.4413(4) 0.1268(18) Uani 1 1 d D . . . .
H29A H 1.3600 0.1798 1.4507 0.190 Uiso 1 1 calc R U . . .
H29B H 1.3465 0.2302 1.4918 0.190 Uiso 1 1 calc R U . . .
H29C H 1.3845 0.2282 1.4074 0.190 Uiso 1 1 calc R U . . .
C30 C 1.1317(3) 0.31892(12) 1.0832(2) 0.0454(8) Uani 1 1 d . . . . .
H30A H 1.1909 0.3400 1.1100 0.054 Uiso 1 1 calc R U . . .
H30B H 1.0636 0.3271 1.1034 0.054 Uiso 1 1 calc R U . . .
C31 C 1.1145(4) 0.32900(14) 0.9962(2) 0.0596(10) Uani 1 1 d D . . . .
C32 C 1.0862(11) 0.3967(5) 0.9024(8) 0.1010(10) Uani 0.5627 1 d D U P G 1
H32A H 1.1367 0.3787 0.8742 0.121 Uiso 0.5627 1 calc R U P G 1
H32B H 1.1117 0.4302 0.9086 0.121 Uiso 0.5627 1 calc R U P G 1
C33 C 0.9708(10) 0.3946(5) 0.8573(7) 0.123(2) Uani 0.5627 1 d D U P G 1
H33A H 0.9701 0.4052 0.8029 0.185 Uiso 0.5627 1 calc R U P G 1
H33B H 0.9234 0.4155 0.8826 0.185 Uiso 0.5627 1 calc R U P G 1
H33C H 0.9435 0.3618 0.8571 0.185 Uiso 0.5627 1 calc R U P G 1
C34 C 0.8522(2) 0.28198(10) 1.26156(17) 0.0313(6) Uani 1 1 d . . . . .
C35 C 0.7157(3) 0.27863(13) 1.3359(2) 0.0400(7) Uani 1 1 d . . . . .
H35 H 0.670(3) 0.2647(12) 1.368(2) 0.048 Uiso 1 1 d . U . . .
C36 C 0.7209(3) 0.32384(13) 1.3106(2) 0.0405(7) Uani 1 1 d . . . . .
H36 H 0.684(3) 0.3520(13) 1.318(2) 0.049 Uiso 1 1 d . U . . .
C37 C 0.8199(3) 0.20264(11) 1.32147(18) 0.0358(7) Uani 1 1 d . . . . .
H37A H 0.8658 0.1903 1.2840 0.043 Uiso 1 1 calc R U . . .
H37B H 0.7502 0.1844 1.3133 0.043 Uiso 1 1 calc R U . . .
C38 C 0.8791(3) 0.19487(12) 1.40493(19) 0.0388(7) Uani 1 1 d . . . . .
C39 C 0.9413(5) 0.13547(16) 1.4999(2) 0.0741(13) Uani 1 1 d . . . . .
H39A H 0.9325 0.1591 1.5411 0.089 Uiso 1 1 calc R U . . .
H39B H 1.0198 0.1343 1.4945 0.089 Uiso 1 1 calc R U . . .
C40 C 0.9031(7) 0.0866(3) 1.5223(4) 0.1268(18) Uani 1 1 d . . . . .
H40A H 0.8229 0.0865 1.5173 0.190 Uiso 1 1 calc R U . . .
H40B H 0.9362 0.0793 1.5769 0.190 Uiso 1 1 calc R U . . .
H40C H 0.9257 0.0624 1.4871 0.190 Uiso 1 1 calc R U . . .
C41 C 0.8370(3) 0.36885(11) 1.2270(2) 0.0431(8) Uani 1 1 d . . . . .
H41A H 0.9136 0.3654 1.2179 0.052 Uiso 1 1 calc R U . . .
H41B H 0.8343 0.3966 1.2623 0.052 Uiso 1 1 calc R U . . .
C42 C 0.7635(4) 0.37827(15) 1.1498(2) 0.0617(10) Uani 1 1 d D . . . .
C43 C 0.7337(9) 0.4347(4) 1.0418(7) 0.1181(17) Uani 0.5679 1 d D U P H 1
H43A H 0.7108 0.4136 0.9957 0.142 Uiso 0.5679 1 calc R U P H 1
H43B H 0.6678 0.4470 1.0608 0.142 Uiso 0.5679 1 calc R U P H 1
C44 C 0.8053(11) 0.4738(5) 1.0232(8) 0.131(2) Uani 0.5679 1 d D U P H 1
H44A H 0.8569 0.4614 0.9907 0.196 Uiso 0.5679 1 calc R U P H 1
H44B H 0.8463 0.4870 1.0723 0.196 Uiso 0.5679 1 calc R U P H 1
H44C H 0.7601 0.4989 0.9943 0.196 Uiso 0.5679 1 calc R U P H 1
Cl1 Cl 0.14112(6) 0.06311(3) 0.86201(4) 0.03584(17) Uani 1 1 d . . . . .
Cl2 Cl 0.35261(6) 0.08224(3) 1.11224(4) 0.03525(16) Uani 1 1 d . . . . .
Cl3 Cl 0.86640(7) 0.20936(3) 1.12522(5) 0.04441(19) Uani 1 1 d . . . . .
Cl4 Cl 1.09325(6) 0.31567(3) 1.28393(5) 0.0458(2) Uani 1 1 d . . . . .
N1 N 0.4291(2) 0.02807(8) 0.90994(14) 0.0314(5) Uani 1 1 d . . . . .
N2 N 0.46794(19) 0.10201(8) 0.93549(14) 0.0300(5) Uani 1 1 d . . . . .
N3 N 0.0689(2) 0.03955(8) 1.07685(14) 0.0311(5) Uani 1 1 d . . . . .
N4 N 0.02163(19) 0.10758(8) 1.02326(14) 0.0296(5) Uani 1 1 d . . . . .
N5 N 1.1615(2) 0.20058(9) 1.15927(15) 0.0333(5) Uani 1 1 d . . . . .
N6 N 1.1605(2) 0.26952(9) 1.10410(15) 0.0354(6) Uani 1 1 d . . . . .
N7 N 0.7961(2) 0.25305(9) 1.30476(15) 0.0334(5) Uani 1 1 d . . . . .
N8 N 0.8054(2) 0.32573(9) 1.26594(15) 0.0339(6) Uani 1 1 d . . . . .
O1 O 0.3500(3) -0.00616(14) 0.75635(17) 0.0837(11) Uani 1 1 d . . . . .
O2 O 0.2312(2) -0.05379(9) 0.80649(17) 0.0562(7) Uani 1 1 d . . . . .
O3 O 0.6152(2) 0.13402(9) 1.06914(16) 0.0528(6) Uani 1 1 d . . . . .
O4 O 0.50313(19) 0.19707(8) 1.07910(13) 0.0437(5) Uani 1 1 d . . . . .
O5 O 0.1582(2) 0.03697(11) 1.23714(15) 0.0625(7) Uani 1 1 d . . . . .
O6 O 0.2642(2) -0.02645(9) 1.21713(14) 0.0525(6) Uani 1 1 d . . . . .
O7 O -0.13603(19) 0.12168(9) 0.88629(14) 0.0506(6) Uani 1 1 d . . . . .
O8 O -0.03498(19) 0.18334(9) 0.85133(14) 0.0493(6) Uani 1 1 d . . . . .
O9 O 1.0764(3) 0.15214(12) 1.33194(19) 0.0838(10) Uani 1 1 d . . . . .
O10 O 1.2222(2) 0.19931(11) 1.32119(15) 0.0654(8) Uani 1 1 d . . . . .
O11 O 1.1254(3) 0.30092(12) 0.94516(17) 0.0771(9) Uani 1 1 d . . . . .
O12 O 1.0831(17) 0.3748(3) 0.9812(9) 0.0948(9) Uani 0.5627 1 d D U P G 1
O13 O 0.9245(2) 0.22562(9) 1.44761(15) 0.0604(7) Uani 1 1 d . . . . .
O14 O 0.8741(2) 0.14876(8) 1.42511(13) 0.0491(6) Uani 1 1 d . . . . .
O15 O 0.6640(8) 0.3727(5) 1.1347(17) 0.082(3) Uani 0.4424 1 d D . P I 1
O16 O 0.8106(4) 0.40921(15) 1.1069(2) 0.1105(12) Uani 1 1 d D U . . .
Pd1 Pd 0.24730(2) 0.07353(2) 0.98667(2) 0.02646(8) Uani 1 1 d . . . . .
Pd2 Pd 0.97853(2) 0.26270(2) 1.20519(2) 0.02839(8) Uani 1 1 d . . . . .
C44A C 0.7423(16) 0.4549(5) 0.9796(10) 0.133(2) Uani 0.4321 1 d D U P H 2
H44D H 0.6913 0.4492 0.9303 0.199 Uiso 0.4321 1 calc R U P H 2
H44E H 0.8112 0.4680 0.9677 0.199 Uiso 0.4321 1 calc R U P H 2
H44F H 0.7095 0.4777 1.0121 0.199 Uiso 0.4321 1 calc R U P H 2
C43A C 0.7642(15) 0.4105(5) 1.0220(6) 0.1187(17) Uani 0.4321 1 d D U P H 2
H43C H 0.8144 0.3919 0.9945 0.142 Uiso 0.4321 1 calc R U P H 2
H43D H 0.6940 0.3926 1.0152 0.142 Uiso 0.4321 1 calc R U P H 2
C22 C -0.0830(10) 0.1453(3) 0.7218(5) 0.076(2) Uani 0.6788 1 d D U P F 1
H22D H -0.1272 0.1486 0.6691 0.114 Uiso 0.6788 1 calc R U P F 1
H22E H -0.1004 0.1150 0.7452 0.114 Uiso 0.6788 1 calc R U P F 1
H22F H -0.0048 0.1459 0.7177 0.114 Uiso 0.6788 1 calc R U P F 1
O12A O 1.096(2) 0.3760(4) 0.9871(11) 0.0948(9) Uani 0.4373 1 d D U P G 2
C32A C 1.0675(17) 0.3892(5) 0.9027(11) 0.1010(10) Uani 0.4373 1 d D U P G 2
H32C H 0.9975 0.3744 0.8775 0.121 Uiso 0.4373 1 calc R U P G 2
H32D H 1.1265 0.3799 0.8733 0.121 Uiso 0.4373 1 calc R U P G 2
C33A C 1.0571(13) 0.4434(4) 0.9071(8) 0.109(2) Uani 0.4373 1 d D U P G 2
H33D H 1.0339 0.4563 0.8539 0.164 Uiso 0.4373 1 calc R U P G 2
H33E H 1.1283 0.4571 0.9302 0.164 Uiso 0.4373 1 calc R U P G 2
H33F H 1.0025 0.4516 0.9401 0.164 Uiso 0.4373 1 calc R U P G 2
O15A O 0.6802(7) 0.3546(4) 1.1252(13) 0.082(3) Uani 0.5576 1 d D . P I 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.351(4) . ?
C1 N1 1.354(4) . ?
C1 Pd1 2.033(3) . ?
C2 C3 1.335(5) . ?
C2 N1 1.388(4) . ?
C2 H2 0.97(3) . ?
C3 N2 1.381(4) . ?
C3 H3 0.91(4) . ?
C4 N1 1.451(4) . ?
C4 C5 1.498(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 O1 1.186(5) . ?
C5 O2 1.336(4) . ?
C6 C7 1.453(8) . ?
C6 O2 1.457(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 N2 1.455(4) . ?
C8 C9 1.502(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 O3 1.197(4) . ?
C9 O4 1.331(4) . ?
C10 O4 1.455(4) . ?
C10 C11A 1.498(16) . ?
C10 C11 1.530(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A H11E 0.9700 . ?
C11A H11F 0.9700 . ?
C12 N3 1.351(4) . ?
C12 N4 1.354(4) . ?
C12 Pd1 2.029(3) . ?
C13 C14 1.327(5) . ?
C13 N3 1.388(4) . ?
C13 H13 0.89(3) . ?
C14 N4 1.387(4) . ?
C14 H14 0.87(3) . ?
C15 N3 1.448(4) . ?
C15 C16 1.505(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 O5 1.204(4) . ?
C16 O6 1.329(4) . ?
C17 C18 1.390(7) . ?
C17 O6 1.471(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 N4 1.449(4) . ?
C19 C20 1.503(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 O7 1.197(4) . ?
C20 O8 1.332(4) . ?
C21 C22A 1.449(10) . ?
C21 O8 1.468(4) . ?
C21 C22 1.510(7) . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A H22C 0.9700 . ?
C23 N5 1.343(4) . ?
C23 N6 1.351(4) . ?
C23 Pd2 2.018(3) . ?
C24 C25 1.339(5) . ?
C24 N5 1.380(4) . ?
C24 H24 0.93(4) . ?
C25 N6 1.388(4) . ?
C25 H25 0.92(4) . ?
C26 N5 1.466(4) . ?
C26 C27 1.505(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 O9 1.197(5) . ?
C27 O10 1.320(5) . ?
C28 C29 1.365(8) . ?
C28 O10 1.478(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 N6 1.444(4) . ?
C30 C31 1.487(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 O11 1.191(5) . ?
C31 O12A 1.329(9) . ?
C31 O12 1.337(8) . ?
C32 O12 1.480(8) . ?
C32 C33 1.489(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 N8 1.348(4) . ?
C34 N7 1.352(4) . ?
C34 Pd2 2.024(3) . ?
C35 C36 1.330(5) . ?
C35 N7 1.388(4) . ?
C35 H35 0.93(4) . ?
C36 N8 1.384(4) . ?
C36 H36 0.92(4) . ?
C37 N7 1.446(4) . ?
C37 C38 1.497(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 O13 1.194(4) . ?
C38 O14 1.328(4) . ?
C39 O14 1.441(5) . ?
C39 C40 1.503(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 N8 1.451(4) . ?
C41 C42 1.484(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 O15 1.210(9) . ?
C42 O15A 1.224(8) . ?
C42 O16 1.321(5) . ?
C43 C44 1.461(9) . ?
C43 O16 1.502(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
Cl1 Pd1 2.3102(7) . ?
Cl2 Pd1 2.3134(7) . ?
Cl3 Pd2 2.2991(8) . ?
Cl4 Pd2 2.2982(8) . ?
O16 C43A 1.461(9) . ?
C44A C43A 1.430(9) . ?
C44A H44D 0.9700 . ?
C44A H44E 0.9700 . ?
C44A H44F 0.9700 . ?
C43A H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C22 H22D 0.9700 . ?
C22 H22E 0.9700 . ?
C22 H22F 0.9700 . ?
O12A C32A 1.466(9) . ?
C32A C33A 1.511(10) . ?
C32A H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C33A H33D 0.9700 . ?
C33A H33E 0.9700 . ?
C33A H33F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 104.0(2) . . ?
N2 C1 Pd1 129.6(2) . . ?
N1 C1 Pd1 126.3(2) . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H2 130(2) . . ?
N1 C2 H2 123(2) . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3 131(2) . . ?
N2 C3 H3 122(2) . . ?
N1 C4 C5 111.6(3) . . ?
N1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O1 C5 O2 124.9(4) . . ?
O1 C5 C4 125.4(3) . . ?
O2 C5 C4 109.7(3) . . ?
C7 C6 O2 112.7(4) . . ?
C7 C6 H6A 109.1 . . ?
O2 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
O2 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 111.8(2) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O3 C9 O4 125.2(3) . . ?
O3 C9 C8 125.4(3) . . ?
O4 C9 C8 109.4(3) . . ?
O4 C10 C11A 97.1(7) . . ?
O4 C10 C11 109.0(3) . . ?
O4 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
O4 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O4 C10 H10C 112.3 . . ?
C11A C10 H10C 112.3 . . ?
O4 C10 H10D 112.3 . . ?
C11A C10 H10D 112.3 . . ?
H10C C10 H10D 109.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N3 C12 N4 104.0(2) . . ?
N3 C12 Pd1 125.8(2) . . ?
N4 C12 Pd1 130.0(2) . . ?
C14 C13 N3 107.0(3) . . ?
C14 C13 H13 131(2) . . ?
N3 C13 H13 122(2) . . ?
C13 C14 N4 106.7(3) . . ?
C13 C14 H14 132(2) . . ?
N4 C14 H14 122(2) . . ?
N3 C15 C16 111.2(2) . . ?
N3 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O5 C16 O6 124.7(3) . . ?
O5 C16 C15 125.2(3) . . ?
O6 C16 C15 110.1(3) . . ?
C18 C17 O6 110.4(4) . . ?
C18 C17 H17A 109.6 . . ?
O6 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
O6 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
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 . . ?
N4 C19 C20 111.9(2) . . ?
N4 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N4 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O7 C20 O8 125.4(3) . . ?
O7 C20 C19 125.5(3) . . ?
O8 C20 C19 109.1(3) . . ?
C22A C21 O8 114.0(12) . . ?
O8 C21 C22 109.0(5) . . ?
C22A C21 H21C 108.7 . . ?
O8 C21 H21C 108.7 . . ?
C22A C21 H21D 108.7 . . ?
O8 C21 H21D 108.7 . . ?
H21C C21 H21D 107.6 . . ?
O8 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O8 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N5 C23 N6 104.4(2) . . ?
N5 C23 Pd2 127.5(2) . . ?
N6 C23 Pd2 128.0(2) . . ?
C25 C24 N5 106.7(3) . . ?
C25 C24 H24 132(2) . . ?
N5 C24 H24 121(2) . . ?
C24 C25 N6 106.4(3) . . ?
C24 C25 H25 129(2) . . ?
N6 C25 H25 124(2) . . ?
N5 C26 C27 114.5(3) . . ?
N5 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
N5 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
O9 C27 O10 126.0(4) . . ?
O9 C27 C26 121.3(4) . . ?
O10 C27 C26 112.8(3) . . ?
C29 C28 O10 108.9(5) . . ?
C29 C28 H28A 109.9 . . ?
O10 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
O10 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C31 114.3(3) . . ?
N6 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
N6 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
O11 C31 O12A 126.5(9) . . ?
O11 C31 O12 123.0(7) . . ?
O11 C31 C30 126.1(3) . . ?
O12A C31 C30 107.1(9) . . ?
O12 C31 C30 110.9(7) . . ?
O12 C32 C33 106.4(12) . . ?
O12 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
O12 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
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 . . ?
N8 C34 N7 104.2(2) . . ?
N8 C34 Pd2 129.0(2) . . ?
N7 C34 Pd2 126.9(2) . . ?
C36 C35 N7 106.4(3) . . ?
C36 C35 H35 130(2) . . ?
N7 C35 H35 123(2) . . ?
C35 C36 N8 107.1(3) . . ?
C35 C36 H36 135(2) . . ?
N8 C36 H36 118(2) . . ?
N7 C37 C38 112.0(2) . . ?
N7 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N7 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O13 C38 O14 124.5(3) . . ?
O13 C38 C37 125.1(3) . . ?
O14 C38 C37 110.4(3) . . ?
O14 C39 C40 107.4(4) . . ?
O14 C39 H39A 110.2 . . ?
C40 C39 H39A 110.2 . . ?
O14 C39 H39B 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C41 C42 112.5(3) . . ?
N8 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N8 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
O15 C42 O16 118.8(13) . . ?
O15A C42 O16 125.1(11) . . ?
O15 C42 C41 126.9(14) . . ?
O15A C42 C41 123.4(10) . . ?
O16 C42 C41 110.5(4) . . ?
C44 C43 O16 100.7(8) . . ?
C44 C43 H43A 111.6 . . ?
O16 C43 H43A 111.6 . . ?
C44 C43 H43B 111.6 . . ?
O16 C43 H43B 111.6 . . ?
H43A C43 H43B 109.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 C2 111.1(2) . . ?
C1 N1 C4 124.5(2) . . ?
C2 N1 C4 124.3(2) . . ?
C1 N2 C3 111.4(2) . . ?
C1 N2 C8 123.5(2) . . ?
C3 N2 C8 125.0(2) . . ?
C12 N3 C13 111.0(2) . . ?
C12 N3 C15 124.5(2) . . ?
C13 N3 C15 124.2(2) . . ?
C12 N4 C14 111.2(2) . . ?
C12 N4 C19 124.0(2) . . ?
C14 N4 C19 124.8(2) . . ?
C23 N5 C24 111.4(3) . . ?
C23 N5 C26 123.5(3) . . ?
C24 N5 C26 125.1(3) . . ?
C23 N6 C25 111.0(3) . . ?
C23 N6 C30 123.1(3) . . ?
C25 N6 C30 125.8(3) . . ?
C34 N7 C35 111.2(3) . . ?
C34 N7 C37 125.2(2) . . ?
C35 N7 C37 123.4(3) . . ?
C34 N8 C36 111.1(3) . . ?
C34 N8 C41 124.6(3) . . ?
C36 N8 C41 124.3(3) . . ?
C5 O2 C6 117.3(3) . . ?
C9 O4 C10 117.5(3) . . ?
C16 O6 C17 115.2(3) . . ?
C20 O8 C21 115.9(3) . . ?
C27 O10 C28 116.3(4) . . ?
C31 O12 C32 120.9(12) . . ?
C38 O14 C39 115.5(3) . . ?
C42 O16 C43A 115.5(7) . . ?
C42 O16 C43 115.8(5) . . ?
C12 Pd1 C1 177.02(11) . . ?
C12 Pd1 Cl1 88.53(8) . . ?
C1 Pd1 Cl1 90.81(8) . . ?
C12 Pd1 Cl2 91.04(8) . . ?
C1 Pd1 Cl2 89.56(8) . . ?
Cl1 Pd1 Cl2 178.73(3) . . ?
C23 Pd2 C34 178.41(12) . . ?
C23 Pd2 Cl4 89.62(8) . . ?
C34 Pd2 Cl4 89.65(8) . . ?
C23 Pd2 Cl3 89.34(8) . . ?
C34 Pd2 Cl3 91.40(8) . . ?
Cl4 Pd2 Cl3 178.95(3) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C44A C43A O16 121.8(12) . . ?
C44A C43A H43C 106.9 . . ?
O16 C43A H43C 106.9 . . ?
C44A C43A H43D 106.9 . . ?
O16 C43A H43D 106.9 . . ?
H43C C43A H43D 106.7 . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C31 O12A C32A 111.5(12) . . ?
O12A C32A C33A 101.9(11) . . ?
O12A C32A H32C 111.4 . . ?
C33A C32A H32C 111.4 . . ?
O12A C32A H32D 111.4 . . ?
C33A C32A H32D 111.4 . . ?
H32C C32A H32D 109.2 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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
N1 C2 C3 N2 -0.1(3) . . . . ?
N1 C4 C5 O1 26.4(5) . . . . ?
N1 C4 C5 O2 -155.7(3) . . . . ?
N2 C8 C9 O3 21.6(4) . . . . ?
N2 C8 C9 O4 -159.6(2) . . . . ?
N3 C13 C14 N4 -0.6(3) . . . . ?
N3 C15 C16 O5 14.4(5) . . . . ?
N3 C15 C16 O6 -165.6(3) . . . . ?
N4 C19 C20 O7 19.1(4) . . . . ?
N4 C19 C20 O8 -163.0(2) . . . . ?
N5 C24 C25 N6 -0.2(4) . . . . ?
N5 C26 C27 O9 146.1(4) . . . . ?
N5 C26 C27 O10 -34.0(4) . . . . ?
N6 C30 C31 O11 -2.3(6) . . . . ?
N6 C30 C31 O12A -176.2(12) . . . . ?
N6 C30 C31 O12 177.1(10) . . . . ?
N7 C35 C36 N8 -1.2(4) . . . . ?
N7 C37 C38 O13 -16.2(5) . . . . ?
N7 C37 C38 O14 163.7(3) . . . . ?
N8 C41 C42 O15 39.1(11) . . . . ?
N8 C41 C42 O15A 5.8(10) . . . . ?
N8 C41 C42 O16 -163.3(4) . . . . ?
N2 C1 N1 C2 -0.1(3) . . . . ?
Pd1 C1 N1 C2 -176.3(2) . . . . ?
N2 C1 N1 C4 -175.5(3) . . . . ?
Pd1 C1 N1 C4 8.3(4) . . . . ?
C3 C2 N1 C1 0.1(4) . . . . ?
C3 C2 N1 C4 175.5(3) . . . . ?
C5 C4 N1 C1 100.3(3) . . . . ?
C5 C4 N1 C2 -74.6(4) . . . . ?
N1 C1 N2 C3 0.0(3) . . . . ?
Pd1 C1 N2 C3 176.1(2) . . . . ?
N1 C1 N2 C8 -177.5(2) . . . . ?
Pd1 C1 N2 C8 -1.4(4) . . . . ?
C2 C3 N2 C1 0.0(3) . . . . ?
C2 C3 N2 C8 177.5(3) . . . . ?
C9 C8 N2 C1 102.6(3) . . . . ?
C9 C8 N2 C3 -74.6(4) . . . . ?
N4 C12 N3 C13 0.2(3) . . . . ?
Pd1 C12 N3 C13 -175.2(2) . . . . ?
N4 C12 N3 C15 -174.2(2) . . . . ?
Pd1 C12 N3 C15 10.3(4) . . . . ?
C14 C13 N3 C12 0.2(3) . . . . ?
C14 C13 N3 C15 174.7(3) . . . . ?
C16 C15 N3 C12 98.3(3) . . . . ?
C16 C15 N3 C13 -75.4(4) . . . . ?
N3 C12 N4 C14 -0.6(3) . . . . ?
Pd1 C12 N4 C14 174.6(2) . . . . ?
N3 C12 N4 C19 -177.8(2) . . . . ?
Pd1 C12 N4 C19 -2.6(4) . . . . ?
C13 C14 N4 C12 0.8(3) . . . . ?
C13 C14 N4 C19 177.9(3) . . . . ?
C20 C19 N4 C12 108.2(3) . . . . ?
C20 C19 N4 C14 -68.6(3) . . . . ?
N6 C23 N5 C24 1.2(3) . . . . ?
Pd2 C23 N5 C24 -175.9(2) . . . . ?
N6 C23 N5 C26 -179.4(3) . . . . ?
Pd2 C23 N5 C26 3.5(4) . . . . ?
C25 C24 N5 C23 -0.6(4) . . . . ?
C25 C24 N5 C26 180.0(3) . . . . ?
C27 C26 N5 C23 -62.8(4) . . . . ?
C27 C26 N5 C24 116.5(3) . . . . ?
N5 C23 N6 C25 -1.3(3) . . . . ?
Pd2 C23 N6 C25 175.8(2) . . . . ?
N5 C23 N6 C30 -177.2(3) . . . . ?
Pd2 C23 N6 C30 -0.1(4) . . . . ?
C24 C25 N6 C23 1.0(4) . . . . ?
C24 C25 N6 C30 176.7(3) . . . . ?
C31 C30 N6 C23 -128.7(3) . . . . ?
C31 C30 N6 C25 56.0(5) . . . . ?
N8 C34 N7 C35 -0.2(3) . . . . ?
Pd2 C34 N7 C35 179.1(2) . . . . ?
N8 C34 N7 C37 -176.5(3) . . . . ?
Pd2 C34 N7 C37 2.8(4) . . . . ?
C36 C35 N7 C34 1.0(4) . . . . ?
C36 C35 N7 C37 177.3(3) . . . . ?
C38 C37 N7 C34 103.6(3) . . . . ?
C38 C37 N7 C35 -72.3(4) . . . . ?
N7 C34 N8 C36 -0.6(3) . . . . ?
Pd2 C34 N8 C36 -179.9(2) . . . . ?
N7 C34 N8 C41 -178.8(3) . . . . ?
Pd2 C34 N8 C41 1.9(4) . . . . ?
C35 C36 N8 C34 1.2(4) . . . . ?
C35 C36 N8 C41 179.4(3) . . . . ?
C42 C41 N8 C34 96.8(4) . . . . ?
C42 C41 N8 C36 -81.1(4) . . . . ?
O1 C5 O2 C6 0.1(6) . . . . ?
C4 C5 O2 C6 -177.8(3) . . . . ?
C7 C6 O2 C5 -81.2(5) . . . . ?
O3 C9 O4 C10 2.6(5) . . . . ?
C8 C9 O4 C10 -176.2(3) . . . . ?
C11A C10 O4 C9 124.1(9) . . . . ?
C11 C10 O4 C9 -87.0(4) . . . . ?
O5 C16 O6 C17 4.4(5) . . . . ?
C15 C16 O6 C17 -175.5(4) . . . . ?
C18 C17 O6 C16 -174.7(4) . . . . ?
O7 C20 O8 C21 -0.8(5) . . . . ?
C19 C20 O8 C21 -178.8(3) . . . . ?
C22A C21 O8 C20 -94.7(11) . . . . ?
C22 C21 O8 C20 -74.7(5) . . . . ?
O9 C27 O10 C28 -6.3(6) . . . . ?
C26 C27 O10 C28 173.8(4) . . . . ?
C29 C28 O10 C27 136.8(5) . . . . ?
O11 C31 O12 C32 -15(2) . . . . ?
C30 C31 O12 C32 165.6(13) . . . . ?
C33 C32 O12 C31 99.2(18) . . . . ?
O13 C38 O14 C39 -8.5(5) . . . . ?
C37 C38 O14 C39 171.6(3) . . . . ?
C40 C39 O14 C38 165.7(4) . . . . ?
O15A C42 O16 C43A -6.6(13) . . . . ?
C41 C42 O16 C43A 162.3(8) . . . . ?
O15 C42 O16 C43 -0.4(15) . . . . ?
C41 C42 O16 C43 -160.0(7) . . . . ?
C44 C43 O16 C42 165.0(9) . . . . ?
C42 O16 C43A C44A 135.8(15) . . . . ?
O11 C31 O12A C32A 11(3) . . . . ?
C30 C31 O12A C32A -174.9(15) . . . . ?
C31 O12A C32A C33A -176.6(17) . . . . ?

_refine_diff_density_max         1.230
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1438610'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        
'trans-dichlorido-bis(1,3-bis(2-ethoxy-2-oxopropyl)-imidazol-2-ylidine)- palladium(II)'

_chemical_formula_moiety         'C26 H40 Cl2 N4 O8 Pd'
_chemical_formula_sum            'C26 H40 Cl2 N4 O8 Pd'
_chemical_formula_weight         713.92

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

loop_
_space_group_symop_operation_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                   10.3920(5)
_cell_length_b                   12.0677(7)
_cell_length_c                   25.5618(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.377(3)
_cell_angle_gamma                90
_cell_volume                     3171.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    12583
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      25.1

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7458
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_process_details   'X-RED (Stoe, 2009)'

_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_method       'ω scan, δ ω = 1.0 deg'
_diffrn_measurement_details      
; 
 180 frames, 1 min exposure time
;
_diffrn_reflns_number            10088
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             2804
_reflns_number_gt                2648
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'X-AREA (Stoe, 2011)'
_computing_cell_refinement       'X-AREA (Stoe, 2011)'
_computing_data_reduction        'X-RED (Stoe, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond (Blankenburg, 2015)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+5.4133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0052(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2804
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.0000 0.7812(2) -0.2500 0.0236(5) Uani 1 2 d S T P . .
C2 C -0.0131(2) 0.95921(18) -0.22517(10) 0.0357(5) Uani 1 1 d . . . . .
H2 H -0.025(2) 1.017(2) -0.2017(10) 0.043 Uiso 1 1 d . U . . .
C3 C -0.0524(2) 0.81372(19) -0.15912(8) 0.0309(5) Uani 1 1 d . . . . .
H3A H -0.0216 0.8692 -0.1322 0.037 Uiso 1 1 calc R U . . .
H3B H -0.0077 0.7438 -0.1490 0.037 Uiso 1 1 calc R U . . .
C4 C -0.1973(2) 0.7979(2) -0.16105(9) 0.0383(5) Uani 1 1 d . . . . .
H4A H -0.2428 0.8648 -0.1755 0.046 Uiso 1 1 calc R U . . .
H4B H -0.2262 0.7359 -0.1846 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2320(2) 0.7749(2) -0.10716(9) 0.0406(6) Uani 1 1 d . . . . .
C6 C -0.3901(3) 0.7045(3) -0.05838(10) 0.0533(7) Uani 1 1 d . . . . .
H6A H -0.4093 0.7731 -0.0405 0.064 Uiso 1 1 calc R U . . .
H6B H -0.3218 0.6644 -0.0355 0.064 Uiso 1 1 calc R U . . .
C7 C -0.5095(4) 0.6348(3) -0.06935(15) 0.0778(11) Uani 1 1 d . . . . .
H7A H -0.5767 0.6754 -0.0918 0.117 Uiso 1 1 calc R U . . .
H7B H -0.5399 0.6163 -0.0363 0.117 Uiso 1 1 calc R U . . .
H7C H -0.4896 0.5672 -0.0871 0.117 Uiso 1 1 calc R U . . .
C8 C 0.0000 0.4455(2) -0.2500 0.0263(6) Uani 1 2 d S T P . .
C9 C -0.0458(2) 0.26779(18) -0.23425(9) 0.0343(5) Uani 1 1 d . . . . .
H9 H -0.088(3) 0.212(2) -0.2209(10) 0.041 Uiso 1 1 d . U . . .
C10 C -0.1641(2) 0.41329(19) -0.18977(9) 0.0327(5) Uani 1 1 d . . . . .
H10A H -0.2322 0.3574 -0.1892 0.039 Uiso 1 1 calc R U . . .
H10B H -0.2057 0.4829 -0.2028 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0928(3) 0.4299(3) -0.13446(10) 0.0561(7) Uani 1 1 d . . . . .
H11A H -0.0334 0.3675 -0.1255 0.067 Uiso 1 1 calc R U . . .
H11B H -0.0402 0.4975 -0.1338 0.067 Uiso 1 1 calc R U . . .
C12 C -0.1806(2) 0.4391(2) -0.09361(10) 0.0415(6) Uani 1 1 d . . . . .
C13 C -0.1881(3) 0.4439(3) -0.00096(12) 0.0688(9) Uani 1 1 d . . . . .
H13A H -0.1795 0.5200 0.0125 0.083 Uiso 1 1 calc R U . . .
H13B H -0.2808 0.4278 -0.0113 0.083 Uiso 1 1 calc R U . . .
C14 C -0.1318(4) 0.3665(3) 0.03967(13) 0.0755(10) Uani 1 1 d . . . . .
H14A H -0.1481 0.2912 0.0272 0.113 Uiso 1 1 calc R U . . .
H14B H -0.1709 0.3778 0.0715 0.113 Uiso 1 1 calc R U . . .
H14C H -0.0387 0.3789 0.0475 0.113 Uiso 1 1 calc R U . . .
Cl1 Cl 0.18878(5) 0.61019(4) -0.18966(2) 0.03433(14) Uani 1 1 d . . . . .
N1 N -0.02046(16) 0.84978(14) -0.21023(7) 0.0263(4) Uani 1 1 d . . . . .
N2 N -0.07392(17) 0.37742(14) -0.22519(7) 0.0288(4) Uani 1 1 d . . . . .
O1 O -0.1649(2) 0.7989(3) -0.06721(8) 0.1073(12) Uani 1 1 d . . . . .
O2 O -0.34731(18) 0.72985(19) -0.10890(6) 0.0542(5) Uani 1 1 d . . . . .
O3 O -0.2916(2) 0.4538(4) -0.10335(10) 0.1234(14) Uani 1 1 d . . . . .
O4 O -0.1195(2) 0.4319(3) -0.04595(8) 0.0849(8) Uani 1 1 d . . . . .
Pd1 Pd 0.0000 0.61302(2) -0.2500 0.02123(10) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.352(2) 6 y
C1 N1 1.352(2) . y
C1 Pd1 2.029(3) . y
C2 C2 1.336(5) 6 y
C2 N1 1.380(3) . y
C2 H2 0.93(3) . n
C3 N1 1.461(3) . y
C3 C4 1.511(3) . y
C3 H3A 0.9800 . n
C3 H3B 0.9800 . n
C4 C5 1.500(3) . y
C4 H4A 0.9800 . n
C4 H4B 0.9800 . n
C5 O1 1.186(3) . y
C5 O2 1.311(3) . y
C6 O2 1.458(3) . y
C6 C7 1.492(4) . y
C6 H6A 0.9800 . n
C6 H6B 0.9800 . n
C7 H7A 0.9700 . n
C7 H7B 0.9700 . n
C7 H7C 0.9700 . n
C8 N2 1.345(2) . y
C8 N2 1.345(2) 6 y
C8 Pd1 2.021(3) . y
C9 C9 1.333(5) 6 y
C9 N2 1.382(3) . y
C9 H9 0.90(3) . n
C10 N2 1.460(3) . y
C10 C11 1.511(3) . y
C10 H10A 0.9800 . n
C10 H10B 0.9800 . n
C11 C12 1.488(3) . y
C11 H11A 0.9800 . n
C11 H11B 0.9800 . n
C12 O3 1.158(3) . y
C12 O4 1.292(3) . y
C13 C14 1.455(5) . y
C13 O4 1.446(3) . y
C13 H13A 0.9800 . n
C13 H13B 0.9800 . n
C14 H14A 0.9700 . n
C14 H14B 0.9700 . n
C14 H14C 0.9700 . n
Cl1 Pd1 2.3124(5) . y
Pd1 Cl1 2.3124(5) 6 y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N1 104.5(2) 6 . y
N1 C1 Pd1 127.77(12) 6 . y
N1 C1 Pd1 127.77(12) . . y
C2 C2 N1 106.86(12) 6 . y
C2 C2 H2 132.1(16) 6 . n
N1 C2 H2 121.0(16) . . n
N1 C3 C4 111.33(17) . . y
N1 C3 H3A 109.4 . . n
C4 C3 H3A 109.4 . . n
N1 C3 H3B 109.4 . . n
C4 C3 H3B 109.4 . . n
H3A C3 H3B 108.0 . . n
C5 C4 C3 111.43(18) . . y
C5 C4 H4A 109.3 . . n
C3 C4 H4A 109.3 . . n
C5 C4 H4B 109.3 . . n
C3 C4 H4B 109.3 . . n
H4A C4 H4B 108.0 . . n
O1 C5 O2 123.4(2) . . y
O1 C5 C4 123.8(2) . . y
O2 C5 C4 112.7(2) . . y
O2 C6 C7 107.8(2) . . n
O2 C6 H6A 110.2 . . n
C7 C6 H6A 110.2 . . n
O2 C6 H6B 110.2 . . n
C7 C6 H6B 110.2 . . n
H6A C6 H6B 108.5 . . n
C6 C7 H7A 109.5 . . n
C6 C7 H7B 109.5 . . n
H7A C7 H7B 109.5 . . n
C6 C7 H7C 109.5 . . n
H7A C7 H7C 109.5 . . n
H7B C7 H7C 109.5 . . n
N2 C8 N2 104.7(2) . 6 y
N2 C8 Pd1 127.66(12) . . y
N2 C8 Pd1 127.66(12) 6 . y
C9 C9 N2 106.77(13) 6 . y
C9 C9 H9 131.6(17) 6 . n
N2 C9 H9 121.6(17) . . n
N2 C10 C11 110.40(19) . . y
N2 C10 H10A 109.6 . . n
C11 C10 H10A 109.6 . . n
N2 C10 H10B 109.6 . . n
C11 C10 H10B 109.6 . . n
H10A C10 H10B 108.1 . . n
C12 C11 C10 113.6(2) . . y
C12 C11 H11A 108.9 . . n
C10 C11 H11A 108.9 . . n
C12 C11 H11B 108.9 . . n
C10 C11 H11B 108.9 . . n
H11A C11 H11B 107.7 . . n
O3 C12 O4 123.4(3) . . y
O3 C12 C11 123.7(3) . . y
O4 C12 C11 112.9(2) . . y
C14 C13 O4 108.0(3) . . n
C14 C13 H13A 110.1 . . n
O4 C13 H13A 110.1 . . n
C14 C13 H13B 110.1 . . n
O4 C13 H13B 110.1 . . n
H13A C13 H13B 108.4 . . n
C13 C14 H14A 109.5 . . n
C13 C14 H14B 109.5 . . n
H14A C14 H14B 109.5 . . n
C13 C14 H14C 109.5 . . n
H14A C14 H14C 109.5 . . n
H14B C14 H14C 109.5 . . n
C1 N1 C2 110.91(18) . . y
C1 N1 C3 124.86(18) . . y
C2 N1 C3 124.17(18) . . y
C8 N2 C9 110.89(19) . . y
C8 N2 C10 124.97(18) . . y
C9 N2 C10 123.95(18) . . y
C5 O2 C6 116.9(2) . . y
C12 O4 C13 120.8(2) . . y
C8 Pd1 C1 180.0 . . y
C8 Pd1 Cl1 89.155(14) . . y
C1 Pd1 Cl1 90.845(14) . . y
C8 Pd1 Cl1 89.154(14) . 6 y
C1 Pd1 Cl1 90.846(14) . 6 y
Cl1 Pd1 Cl1 178.31(3) . 6 y

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 -172.8(2) . . . . y
C3 C4 C5 O1 21.4(4) . . . . y
C3 C4 C5 O2 -161.4(2) . . . . y
N2 C10 C11 C12 -165.7(2) . . . . y
C10 C11 C12 O3 -14.2(5) . . . . y
C10 C11 C12 O4 167.4(3) . . . . y
N1 C1 N1 C2 0.13(12) 6 . . . y
Pd1 C1 N1 C2 -179.87(12) . . . . y
N1 C1 N1 C3 177.4(2) 6 . . . y
Pd1 C1 N1 C3 -2.7(2) . . . . y
C2 C2 N1 C1 -0.4(3) 6 . . . y
C2 C2 N1 C3 -177.6(2) 6 . . . y
C4 C3 N1 C1 -86.6(2) . . . . y
C4 C3 N1 C2 90.2(3) . . . . y
N2 C8 N2 C9 0.32(11) 6 . . . y
Pd1 C8 N2 C9 -179.68(11) . . . . y
N2 C8 N2 C10 175.5(2) 6 . . . y
Pd1 C8 N2 C10 -4.5(2) . . . . y
C9 C9 N2 C8 -0.8(3) 6 . . . y
C9 C9 N2 C10 -176.1(2) 6 . . . y
C11 C10 N2 C8 -84.4(2) . . . . y
C11 C10 N2 C9 90.2(3) . . . . y
O1 C5 O2 C6 -2.7(5) . . . . y
C4 C5 O2 C6 -179.9(2) . . . . y
C7 C6 O2 C5 -169.1(3) . . . . y
O3 C12 O4 C13 -1.1(6) . . . . y
C11 C12 O4 C13 177.2(3) . . . . y
C14 C13 O4 C12 142.7(3) . . . . y

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1438611'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        
'trans-dichlorido-(1,3-bis(2-ethoxy-2-oxoethyl)-imidazol-2-ylidine)- pyridine-palladium(II) chloroform solvate'

_chemical_formula_moiety         'C17 H22 Cl5 N3 O4 Pd, C16 H Cl3'
_chemical_formula_sum            'C17 H22 Cl5 N3 O4 Pd'
_chemical_formula_weight         616.02

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.7256(4)
_cell_length_b                   23.0938(8)
_cell_length_c                   9.0944(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.520(4)
_cell_angle_gamma                90
_cell_volume                     2428.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    19961
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      29.71

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          1.3
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.03

_vrf_CRYSS02_ALERT_3_B           
;
 PROBLEM: The value of _exptl_crystal_size_max is > 1.0
 Maximum crystal size given = 1.300
 RESPONSE: It was not possible the crystal to cut to pieces
 without bursting.  
;

_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7676
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_process_details   'X-RED (Stoe, 2009)'

_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_method       'ω scan, δ ω = 1.0 deg'
_diffrn_measurement_details      
; 
 180 frames, 4 min exposure time
;
_diffrn_reflns_number            15567
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.761
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000

_reflns_number_total             4269
_reflns_number_gt                3547
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'X-AREA (Stoe, 2011)'
_computing_cell_refinement       'X-AREA (Stoe, 2011)'
_computing_data_reduction        'X-RED (Stoe, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond (Blankenburg, 2015)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.4347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4269
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.004
_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
C1 C 0.87514(19) 0.79065(10) 0.8049(3) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.9139(2) 0.69716(10) 0.8620(3) 0.0262(5) Uani 1 1 d . . . . .
H2 H 0.9487 0.6641 0.9101 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8278(2) 0.69822(10) 0.7452(3) 0.0258(5) Uani 1 1 d . . . . .
H3 H 0.7900 0.6660 0.6962 0.031 Uiso 1 1 calc R U . . .
C4 C 1.0376(2) 0.77285(11) 1.0102(3) 0.0239(5) Uani 1 1 d . . . . .
H4A H 1.0431 0.7476 1.0978 0.029 Uiso 1 1 calc R U . . .
H4B H 1.0239 0.8125 1.0416 0.029 Uiso 1 1 calc R U . . .
C5 C 1.1495(2) 0.77053(11) 0.9488(3) 0.0245(5) Uani 1 1 d . . . . .
C6 C 1.3325(2) 0.81443(15) 0.9613(4) 0.0447(7) Uani 1 1 d . . . . .
H6A H 1.3158 0.8328 0.8630 0.054 Uiso 1 1 calc R U . . .
H6B H 1.3678 0.7766 0.9501 0.054 Uiso 1 1 calc R U . . .
C7 C 1.4124(3) 0.85118(16) 1.0653(4) 0.0543(9) Uani 1 1 d . . . . .
H7A H 1.4840 0.8564 1.0266 0.081 Uiso 1 1 calc R U . . .
H7B H 1.3769 0.8886 1.0753 0.081 Uiso 1 1 calc R U . . .
H7C H 1.4287 0.8325 1.1621 0.081 Uiso 1 1 calc R U . . .
C8 C 0.7133(2) 0.77631(12) 0.5957(3) 0.0277(5) Uani 1 1 d . . . . .
H8A H 0.7019 0.7486 0.5129 0.033 Uiso 1 1 calc R U . . .
H8B H 0.7357 0.8135 0.5572 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6014(2) 0.78351(12) 0.6553(3) 0.0292(6) Uani 1 1 d . . . . .
C10 C 0.4256(2) 0.83468(15) 0.6202(3) 0.0460(8) Uani 1 1 d . . . . .
H10A H 0.4405 0.8574 0.7125 0.055 Uiso 1 1 calc R U . . .
H10B H 0.3852 0.7991 0.6398 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3542(3) 0.86853(18) 0.5009(4) 0.0626(10) Uani 1 1 d . . . . .
H11A H 0.2812 0.8784 0.5315 0.094 Uiso 1 1 calc R U . . .
H11B H 0.3948 0.9037 0.4827 0.094 Uiso 1 1 calc R U . . .
H11C H 0.3397 0.8456 0.4103 0.094 Uiso 1 1 calc R U . . .
C12 C 0.8989(2) 0.99244(11) 0.6625(3) 0.0315(6) Uani 1 1 d . . . . .
H12 H 0.9115 0.9695 0.5813 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8973(2) 1.05178(12) 0.6471(3) 0.0369(6) Uani 1 1 d . . . . .
H13 H 0.9078 1.0689 0.5565 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8800(2) 1.08577(11) 0.7658(3) 0.0337(6) Uani 1 1 d . . . . .
H14 H 0.8784 1.1264 0.7577 0.040 Uiso 1 1 calc R U . . .
C15 C 0.8652(2) 1.05907(12) 0.8970(3) 0.0353(6) Uani 1 1 d . . . . .
H15 H 0.8540 1.0812 0.9802 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8668(2) 0.99942(11) 0.9044(3) 0.0309(6) Uani 1 1 d . . . . .
H16 H 0.8560 0.9814 0.9937 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 1.04914(5) 0.87062(3) 0.70351(7) 0.02780(13) Uani 1 1 d . . . . .
Cl2 Cl 0.71570(5) 0.87965(3) 0.90827(8) 0.03355(15) Uani 1 1 d . . . . .
N1 N 0.94170(16) 0.75433(8) 0.8983(2) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.80523(17) 0.75586(9) 0.7104(2) 0.0234(4) Uani 1 1 d . . . . .
N3 N 0.88332(17) 0.96623(9) 0.7894(2) 0.0263(4) Uani 1 1 d . . . . .
O1 O 1.16702(16) 0.73924(9) 0.8495(2) 0.0386(5) Uani 1 1 d . . . . .
O2 O 1.22577(14) 0.80733(8) 1.02261(19) 0.0298(4) Uani 1 1 d . . . . .
O3 O 0.57708(16) 0.75863(9) 0.7617(2) 0.0409(5) Uani 1 1 d . . . . .
O4 O 0.53401(15) 0.82069(9) 0.5706(2) 0.0371(5) Uani 1 1 d . . . . .
Pd1 Pd 0.88019(2) 0.87583(2) 0.80123(2) 0.02086(7) Uani 1 1 d . . . . .
Cl3 Cl 1.36497(11) 1.07783(5) 0.63836(16) 0.0890(4) Uani 1 1 d . . . . .
Cl4 Cl 1.25512(8) 0.98086(4) 0.75765(11) 0.0647(3) Uani 1 1 d . . . . .
Cl5 Cl 1.50314(9) 0.98760(4) 0.79535(13) 0.0702(3) Uani 1 1 d . . . . .
C17 C 1.3749(3) 1.02796(15) 0.7824(4) 0.0540(9) Uani 1 1 d . . . . .
H17 H 1.378(3) 1.0495(16) 0.880(4) 0.065 Uiso 1 1 d . 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
C1 N1 1.347(3) . ?
C1 N2 1.350(3) . ?
C1 Pd1 1.969(2) . ?
C2 C3 1.339(4) . ?
C2 N1 1.387(3) . ?
C2 H2 0.9400 . ?
C3 N2 1.384(3) . ?
C3 H3 0.9400 . ?
C4 N1 1.451(3) . ?
C4 C5 1.510(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 O1 1.200(3) . ?
C5 O2 1.332(3) . ?
C6 O2 1.461(3) . ?
C6 C7 1.484(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 N2 1.450(3) . ?
C8 C9 1.510(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 O3 1.200(3) . ?
C9 O4 1.324(3) . ?
C10 O4 1.453(3) . ?
C10 C11 1.480(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 N3 1.342(3) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9400 . ?
C16 N3 1.336(3) . ?
C16 H16 0.9400 . ?
Cl1 Pd1 2.3046(6) . ?
Cl2 Pd1 2.3014(6) . ?
N3 Pd1 2.091(2) . ?
Cl3 C17 1.734(4) . ?
Cl4 C17 1.762(4) . ?
Cl5 C17 1.756(4) . ?
C17 H17 1.01(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 105.0(2) . . ?
N1 C1 Pd1 128.09(17) . . ?
N2 C1 Pd1 126.92(17) . . ?
C3 C2 N1 106.8(2) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N1 C4 C5 110.50(19) . . ?
N1 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O1 C5 O2 125.4(2) . . ?
O1 C5 C4 124.5(2) . . ?
O2 C5 C4 110.1(2) . . ?
O2 C6 C7 108.2(2) . . ?
O2 C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
O2 C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 111.4(2) . . ?
N2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O3 C9 O4 125.5(2) . . ?
O3 C9 C8 125.0(2) . . ?
O4 C9 C8 109.4(2) . . ?
O4 C10 C11 107.9(3) . . ?
O4 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
O4 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 122.3(2) . . ?
N3 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 118.6(2) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N3 C16 C15 122.5(3) . . ?
N3 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C1 N1 C2 110.7(2) . . ?
C1 N1 C4 124.0(2) . . ?
C2 N1 C4 124.9(2) . . ?
C1 N2 C3 110.7(2) . . ?
C1 N2 C8 124.4(2) . . ?
C3 N2 C8 124.7(2) . . ?
C16 N3 C12 118.2(2) . . ?
C16 N3 Pd1 121.75(17) . . ?
C12 N3 Pd1 120.04(17) . . ?
C5 O2 C6 115.2(2) . . ?
C9 O4 C10 115.6(2) . . ?
C1 Pd1 N3 178.00(9) . . ?
C1 Pd1 Cl2 90.09(7) . . ?
N3 Pd1 Cl2 90.38(6) . . ?
C1 Pd1 Cl1 89.12(6) . . ?
N3 Pd1 Cl1 90.49(6) . . ?
Cl2 Pd1 Cl1 177.58(3) . . ?
Cl3 C17 Cl5 110.7(2) . . ?
Cl3 C17 Cl4 111.1(2) . . ?
Cl5 C17 Cl4 109.7(2) . . ?
Cl3 C17 H17 109(2) . . ?
Cl5 C17 H17 107(2) . . ?
Cl4 C17 H17 109(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.8(3) . . . . ?
N1 C4 C5 O1 -25.8(3) . . . . ?
N1 C4 C5 O2 155.3(2) . . . . ?
N2 C8 C9 O3 -23.8(4) . . . . ?
N2 C8 C9 O4 157.2(2) . . . . ?
N3 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 N3 0.6(4) . . . . ?
N2 C1 N1 C2 0.3(2) . . . . ?
Pd1 C1 N1 C2 -178.16(17) . . . . ?
N2 C1 N1 C4 173.9(2) . . . . ?
Pd1 C1 N1 C4 -4.5(3) . . . . ?
C3 C2 N1 C1 -0.7(3) . . . . ?
C3 C2 N1 C4 -174.2(2) . . . . ?
C5 C4 N1 C1 -93.0(3) . . . . ?
C5 C4 N1 C2 79.7(3) . . . . ?
N1 C1 N2 C3 0.2(2) . . . . ?
Pd1 C1 N2 C3 178.68(16) . . . . ?
N1 C1 N2 C8 175.9(2) . . . . ?
Pd1 C1 N2 C8 -5.7(3) . . . . ?
C2 C3 N2 C1 -0.6(3) . . . . ?
C2 C3 N2 C8 -176.3(2) . . . . ?
C9 C8 N2 C1 -87.9(3) . . . . ?
C9 C8 N2 C3 87.1(3) . . . . ?
C15 C16 N3 C12 0.1(4) . . . . ?
C15 C16 N3 Pd1 -178.0(2) . . . . ?
C13 C12 N3 C16 -0.7(4) . . . . ?
C13 C12 N3 Pd1 177.4(2) . . . . ?
O1 C5 O2 C6 8.6(4) . . . . ?
C4 C5 O2 C6 -172.6(2) . . . . ?
C7 C6 O2 C5 -173.6(2) . . . . ?
O3 C9 O4 C10 4.6(4) . . . . ?
C8 C9 O4 C10 -176.4(2) . . . . ?
C11 C10 O4 C9 -170.8(3) . . . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1438612'
_audit_update_record             
;
2015-11-24 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        
'trans-dichlorido-(1,3-bis(2-ethoxy-2-oxopropyl)-imidazol-2-ylidine)- pyridine-palladium(II) chloroform solvate'

_chemical_formula_moiety         'C18 H25 Cl2 N3 O4 Pd'
_chemical_formula_sum            'C18 H25 Cl2 N3 O4 Pd'
_chemical_formula_weight         524.71

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'


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

_cell_length_a                   9.4985(8)
_cell_length_b                   9.7104(7)
_cell_length_c                   12.2951(10)
_cell_angle_alpha                93.265(6)
_cell_angle_beta                 95.848(6)
_cell_angle_gamma                98.828(6)
_cell_volume                     1111.72(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    32871
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      29.65

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_process_details   'X-RED (Stoe, 2009)'

_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_method       'ω scan, δ ω = 1.0 deg'
_diffrn_measurement_details      
; 
 360 frames, 0.7 min exposure time
;
_diffrn_reflns_number            14413
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.669
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             3924
_reflns_number_gt                3670
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'X-AREA (Stoe, 2011)'
_computing_cell_refinement       'X-AREA (Stoe, 2011)'
_computing_data_reduction        'X-RED (Stoe, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond (Blankenburg, 2015)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+0.3744P] where P=(Fo²+2Fc²)/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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0063(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3924
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
C1 C 0.28070(19) 0.58204(18) 0.40661(14) 0.0286(4) Uani 1 1 d . . . . .
C2 C 0.3538(2) 0.62807(19) 0.58596(15) 0.0329(4) Uani 1 1 d . . . . .
H2 H 0.3837 0.6150 0.6594 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3359(2) 0.74964(19) 0.54386(15) 0.0334(4) Uani 1 1 d . . . . .
H3 H 0.3512 0.8381 0.5823 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3186(2) 0.37599(18) 0.51089(15) 0.0308(4) Uani 1 1 d . . . . .
H4A H 0.4063 0.3625 0.5555 0.037 Uiso 1 1 calc R U . . .
H4B H 0.3173 0.3285 0.4382 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1897(2) 0.31207(19) 0.56357(17) 0.0367(4) Uani 1 1 d . . . . .
H5A H 0.1894 0.3614 0.6353 0.044 Uiso 1 1 calc R U . . .
H5B H 0.1020 0.3230 0.5178 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1913(2) 0.15938(19) 0.57773(15) 0.0315(4) Uani 1 1 d . . . . .
C7 C 0.0793(2) -0.0391(2) 0.65931(18) 0.0418(5) Uani 1 1 d . . . . .
H7A H 0.1042 -0.0940 0.5968 0.050 Uiso 1 1 calc R U . . .
H7B H -0.0182 -0.0780 0.6732 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1826(3) -0.0484(2) 0.75894(19) 0.0517(5) Uani 1 1 d . . . . .
H8A H 0.1783 -0.1454 0.7754 0.078 Uiso 1 1 calc R U . . .
H8B H 0.2791 -0.0110 0.7447 0.078 Uiso 1 1 calc R U . . .
H8C H 0.1569 0.0050 0.8209 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2535(2) 0.82153(19) 0.35603(16) 0.0347(4) Uani 1 1 d . . . . .
H9A H 0.1947 0.8826 0.3902 0.042 Uiso 1 1 calc R U . . .
H9B H 0.1959 0.7715 0.2909 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3834(2) 0.9099(2) 0.32129(18) 0.0430(5) Uani 1 1 d . . . . .
H10A H 0.4377 0.9655 0.3853 0.052 Uiso 1 1 calc R U . . .
H10B H 0.4456 0.8492 0.2911 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3402(2) 1.0057(2) 0.23630(17) 0.0401(5) Uani 1 1 d . . . . .
C12 C 0.4212(3) 1.1728(3) 0.1146(2) 0.0670(8) Uani 1 1 d . . . . .
H12A H 0.3855 1.2530 0.1476 0.080 Uiso 1 1 calc R U . . .
H12B H 0.3474 1.1249 0.0576 0.080 Uiso 1 1 calc R U . . .
C13 C 0.5546(4) 1.2204(4) 0.0662(3) 0.0963(12) Uani 1 1 d . . . . .
H13A H 0.5359 1.2840 0.0104 0.144 Uiso 1 1 calc R U . . .
H13B H 0.6268 1.2680 0.1230 0.144 Uiso 1 1 calc R U . . .
H13C H 0.5888 1.1404 0.0334 0.144 Uiso 1 1 calc R U . . .
C14 C 0.0658(3) 0.2755(2) 0.08166(18) 0.0477(5) Uani 1 1 d . . . . .
H14 H 0.0355 0.2287 0.1421 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0167(3) 0.2159(3) -0.0228(2) 0.0587(6) Uani 1 1 d . . . . .
H15 H -0.0465 0.1305 -0.0330 0.070 Uiso 1 1 calc R U . . .
C16 C 0.0616(3) 0.2831(3) -0.11106(19) 0.0604(7) Uani 1 1 d . . . . .
H16 H 0.0309 0.2445 -0.1830 0.073 Uiso 1 1 calc R U . . .
C17 C 0.1522(3) 0.4078(3) -0.09207(19) 0.0682(8) Uani 1 1 d . . . . .
H17 H 0.1834 0.4570 -0.1512 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1973(3) 0.4609(3) 0.01370(18) 0.0533(6) Uani 1 1 d . . . . .
H18 H 0.2610 0.5459 0.0256 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.00015(5) 0.41963(5) 0.31568(4) 0.04140(12) Uani 1 1 d . . . . .
Cl2 Cl 0.45166(5) 0.56293(6) 0.21566(4) 0.04280(12) Uani 1 1 d . . . . .
N1 N 0.31949(16) 0.52556(15) 0.50007(12) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.29073(16) 0.72003(15) 0.43338(12) 0.0298(3) Uani 1 1 d . . . . .
N3 N 0.15428(18) 0.39672(17) 0.09991(12) 0.0354(3) Uani 1 1 d . . . . .
O1 O 0.27670(16) 0.09326(14) 0.54362(12) 0.0417(3) Uani 1 1 d . . . . .
O2 O 0.08453(15) 0.10661(14) 0.63347(12) 0.0394(3) Uani 1 1 d . . . . .
O3 O 0.21829(18) 1.0156(2) 0.20559(16) 0.0643(5) Uani 1 1 d . . . . .
O4 O 0.45286(17) 1.07702(17) 0.19842(15) 0.0537(4) Uani 1 1 d . . . . .
Pd1 Pd 0.22212(2) 0.48932(2) 0.25985(2) 0.02859(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.343(2) . y
C1 N2 1.348(2) . y
C1 Pd1 1.9578(17) . y
C2 C3 1.343(3) . y
C2 N1 1.387(2) . y
C2 H2 0.9400 . n
C3 N2 1.382(2) . y
C3 H3 0.9400 . n
C4 N1 1.465(2) . y
C4 C5 1.509(3) . n
C4 H4A 0.9800 . n
C4 H4B 0.9800 . n
C5 C6 1.505(2) . y
C5 H5A 0.9800 . n
C5 H5B 0.9800 . n
C6 O1 1.202(2) . y
C6 O2 1.335(2) . y
C7 O2 1.463(2) . y
C7 C8 1.506(3) . n
C7 H7A 0.9800 . n
C7 H7B 0.9800 . n
C8 H8A 0.9700 . n
C8 H8B 0.9700 . n
C8 H8C 0.9700 . n
C9 N2 1.465(2) . y
C9 C10 1.506(3) . n
C9 H9A 0.9800 . n
C9 H9B 0.9800 . n
C10 C11 1.505(3) . y
C10 H10A 0.9800 . n
C10 H10B 0.9800 . n
C11 O3 1.201(3) . y
C11 O4 1.323(3) . y
C12 O4 1.466(3) . y
C12 C13 1.476(4) . n
C12 H12A 0.9800 . n
C12 H12B 0.9800 . n
C13 H13A 0.9700 . n
C13 H13B 0.9700 . n
C13 H13C 0.9700 . n
C14 N3 1.330(3) . y
C14 C15 1.383(3) . y
C14 H14 0.9400 . n
C15 C16 1.370(4) . y
C15 H15 0.9400 . n
C16 C17 1.366(4) . y
C16 H16 0.9400 . n
C17 C18 1.372(3) . y
C17 H17 0.9400 . n
C18 N3 1.328(3) . y
C18 H18 0.9400 . n
Cl1 Pd1 2.2988(5) . y
Cl2 Pd1 2.3167(5) . y
N3 Pd1 2.1102(15) . y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 105.71(15) . . y
N1 C1 Pd1 128.72(13) . . y
N2 C1 Pd1 125.57(13) . . y
C3 C2 N1 106.67(16) . . y
C3 C2 H2 126.7 . . n
N1 C2 H2 126.7 . . n
C2 C3 N2 107.02(16) . . y
C2 C3 H3 126.5 . . n
N2 C3 H3 126.5 . . n
N1 C4 C5 111.21(14) . . y
N1 C4 H4A 109.4 . . n
C5 C4 H4A 109.4 . . n
N1 C4 H4B 109.4 . . n
C5 C4 H4B 109.4 . . n
H4A C4 H4B 108.0 . . n
C6 C5 C4 111.15(15) . . y
C6 C5 H5A 109.4 . . n
C4 C5 H5A 109.4 . . n
C6 C5 H5B 109.4 . . n
C4 C5 H5B 109.4 . . n
H5A C5 H5B 108.0 . . n
O1 C6 O2 124.30(16) . . y
O1 C6 C5 124.87(17) . . y
O2 C6 C5 110.83(15) . . y
O2 C7 C8 110.06(17) . . n
O2 C7 H7A 109.6 . . n
C8 C7 H7A 109.6 . . n
O2 C7 H7B 109.6 . . n
C8 C7 H7B 109.6 . . n
H7A C7 H7B 108.2 . . n
C7 C8 H8A 109.5 . . n
C7 C8 H8B 109.5 . . n
H8A C8 H8B 109.5 . . n
C7 C8 H8C 109.5 . . n
H8A C8 H8C 109.5 . . n
H8B C8 H8C 109.5 . . n
N2 C9 C10 112.65(15) . . y
N2 C9 H9A 109.1 . . n
C10 C9 H9A 109.1 . . n
N2 C9 H9B 109.1 . . n
C10 C9 H9B 109.1 . . n
H9A C9 H9B 107.8 . . n
C11 C10 C9 110.76(17) . . y
C11 C10 H10A 109.5 . . n
C9 C10 H10A 109.5 . . n
C11 C10 H10B 109.5 . . n
C9 C10 H10B 109.5 . . n
H10A C10 H10B 108.1 . . n
O3 C11 O4 123.87(19) . . y
O3 C11 C10 124.2(2) . . y
O4 C11 C10 111.91(18) . . y
O4 C12 C13 108.2(2) . . n
O4 C12 H12A 110.1 . . n
C13 C12 H12A 110.1 . . n
O4 C12 H12B 110.1 . . n
C13 C12 H12B 110.1 . . n
H12A C12 H12B 108.4 . . n
C12 C13 H13A 109.5 . . n
C12 C13 H13B 109.5 . . n
H13A C13 H13B 109.5 . . n
C12 C13 H13C 109.5 . . n
H13A C13 H13C 109.5 . . n
H13B C13 H13C 109.5 . . n
N3 C14 C15 122.5(2) . . y
N3 C14 H14 118.7 . . n
C15 C14 H14 118.7 . . n
C16 C15 C14 119.0(2) . . n
C16 C15 H15 120.5 . . n
C14 C15 H15 120.5 . . n
C17 C16 C15 118.4(2) . . n
C17 C16 H16 120.8 . . n
C15 C16 H16 120.8 . . n
C16 C17 C18 119.7(2) . . n
C16 C17 H17 120.2 . . n
C18 C17 H17 120.2 . . n
N3 C18 C17 122.5(2) . . y
N3 C18 H18 118.8 . . n
C17 C18 H18 118.8 . . n
C1 N1 C2 110.38(15) . . y
C1 N1 C4 124.80(15) . . y
C2 N1 C4 124.76(15) . . y
C1 N2 C3 110.22(15) . . y
C1 N2 C9 124.11(15) . . y
C3 N2 C9 125.63(15) . . y
C18 N3 C14 117.99(18) . . y
C18 N3 Pd1 120.12(15) . . y
C14 N3 Pd1 121.87(14) . . y
C6 O2 C7 116.48(14) . . y
C11 O4 C12 115.81(18) . . y
C1 Pd1 N3 177.50(6) . . y
C1 Pd1 Cl1 87.60(5) . . y
N3 Pd1 Cl1 91.87(5) . . y
C1 Pd1 Cl2 88.76(5) . . y
N3 Pd1 Cl2 91.81(5) . . y
Cl1 Pd1 Cl2 176.213(17) . . y

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.2(2) . . . . n
N1 C4 C5 C6 -178.29(15) . . . . y
C4 C5 C6 O1 -5.8(3) . . . . y
C4 C5 C6 O2 174.20(16) . . . . y
N2 C9 C10 C11 176.20(17) . . . . y
C9 C10 C11 O3 4.1(3) . . . . y
C9 C10 C11 O4 -175.28(19) . . . . y
N3 C14 C15 C16 0.6(4) . . . . n
C14 C15 C16 C17 -0.8(4) . . . . n
C15 C16 C17 C18 1.1(4) . . . . n
C16 C17 C18 N3 -1.2(4) . . . . n
N2 C1 N1 C2 0.1(2) . . . . n
Pd1 C1 N1 C2 179.75(13) . . . . y
N2 C1 N1 C4 177.20(15) . . . . y
Pd1 C1 N1 C4 -3.2(3) . . . . y
C3 C2 N1 C1 -0.2(2) . . . . n
C3 C2 N1 C4 -177.28(16) . . . . y
C5 C4 N1 C1 -102.2(2) . . . . y
C5 C4 N1 C2 74.5(2) . . . . y
N1 C1 N2 C3 0.0(2) . . . . n
Pd1 C1 N2 C3 -179.65(13) . . . . y
N1 C1 N2 C9 -177.92(16) . . . . y
Pd1 C1 N2 C9 2.4(3) . . . . y
C2 C3 N2 C1 -0.1(2) . . . . n
C2 C3 N2 C9 177.76(17) . . . . y
C10 C9 N2 C1 -105.0(2) . . . . y
C10 C9 N2 C3 77.4(2) . . . . y
C17 C18 N3 C14 1.0(4) . . . . n
C17 C18 N3 Pd1 -177.5(2) . . . . y
C15 C14 N3 C18 -0.7(3) . . . . n
C15 C14 N3 Pd1 177.83(18) . . . . y
O1 C6 O2 C7 3.9(3) . . . . y
C5 C6 O2 C7 -176.13(16) . . . . y
C8 C7 O2 C6 81.3(2) . . . . y
O3 C11 O4 C12 0.3(4) . . . . y
C10 C11 O4 C12 179.7(2) . . . . y
C13 C12 O4 C11 -168.5(3) . . . . y

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.049

