#------------------------------------------------------------------------------
#$Date: 2016-10-06 09:46:20 +0300 (Thu, 06 Oct 2016) $
#$Revision: 186979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/67/7226725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7226725
loop_
_publ_author_name
'Wang, Tao'
'Liu, Lantao'
'Xu, Kai'
'Xie, Huanping'
'Shen, Hui'
'Zhao, Wen-Xian'
_publ_section_title
;
 Synthesis and characterization of trinuclear N-heterocyclic
 carbene-palladium(II) complexes and their applications in the
 Suzuki-Miyaura cross-coupling reaction
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA20852E
_journal_year                    2016
_chemical_formula_sum            'C42 H54 Cl2 N3.33 O3 Pd'
_chemical_formula_weight         830.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.2823(9)
_cell_length_b                   24.2823(9)
_cell_length_c                   13.0875(6)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.00
_cell_volume                     6682.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            103079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7840
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1124P)²+57.1108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2406
_reflns_number_gt                6970
_reflns_number_total             7840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra20852e2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7226725
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
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
Pd1 Pd 1.07866(2) 0.63054(2) 0.76914(4) 0.0298(2) Uani 1 1 d .
C1 C 1.1100(3) 0.7106(3) 0.6885(5) 0.0266(13) Uani 1 1 d .
N1 N 0.6667 0.3333 0.9122(8) 0.031(2) Uani 1 3 d S
Cl1 Cl 1.01572(9) 0.65909(8) 0.86076(14) 0.0394(4) Uani 1 1 d .
C2 C 1.1495(4) 0.8115(4) 0.6446(7) 0.048(2) Uani 1 1 d .
H2 H 1.1702 0.8566 0.6488 0.058 Uiso 1 1 calc R
N2 N 1.0377(2) 0.5417(2) 0.8437(4) 0.0274(12) Uani 1 1 d .
Cl2 Cl 1.14272(8) 0.60418(8) 0.68001(15) 0.0419(5) Uani 1 1 d .
C3 C 1.1212(4) 0.7761(3) 0.5621(6) 0.0421(18) Uani 1 1 d .
H3 H 1.1179 0.7912 0.4968 0.050 Uiso 1 1 calc R
N3 N 1.1431(3) 0.7702(3) 0.7233(5) 0.0333(13) Uani 1 1 d .
N4 N 1.0977(3) 0.7129(3) 0.5897(5) 0.0367(13) Uani 1 1 d .
C4 C 1.1768(4) 0.7913(3) 0.8188(6) 0.0384(17) Uani 1 1 d .
C9 C 1.1552(4) 0.8164(4) 0.8951(8) 0.060(2) Uani 1 1 d .
C8 C 1.1902(6) 0.8374(5) 0.9839(8) 0.075(3) Uani 1 1 d .
H8 H 1.1766 0.8546 1.0369 0.090 Uiso 1 1 calc R
C7 C 1.2440(6) 0.8338(5) 0.9970(8) 0.077(3) Uani 1 1 d .
H7 H 1.2667 0.8479 1.0596 0.092 Uiso 1 1 calc R
C6 C 1.2668(4) 0.8100(4) 0.9215(6) 0.051(2) Uani 1 1 d .
H6 H 1.3047 0.8085 0.9321 0.061 Uiso 1 1 calc R
C5 C 1.2326(3) 0.7880(3) 0.8278(5) 0.0382(17) Uani 1 1 d .
C10 C 1.2593(4) 0.7677(4) 0.7413(6) 0.0421(18) Uani 1 1 d .
H10 H 1.2225 0.7359 0.6996 0.051 Uiso 1 1 calc R
C11 C 1.2989(4) 0.8235(4) 0.6737(7) 0.051(2) Uani 1 1 d .
H11A H 1.3141 0.8098 0.6151 0.076 Uiso 1 1 calc R
H11B H 1.3353 0.8558 0.7124 0.076 Uiso 1 1 calc R
H11C H 1.2731 0.8416 0.6494 0.076 Uiso 1 1 calc R
C12 C 1.2977(4) 0.7364(4) 0.7733(8) 0.055(2) Uani 1 1 d .
H12A H 1.3081 0.7195 0.7128 0.082 Uiso 1 1 calc R
H12B H 1.2726 0.7015 0.8210 0.082 Uiso 1 1 calc R
H12C H 1.3371 0.7679 0.8067 0.082 Uiso 1 1 calc R
C13 C 1.0965(5) 0.8232(5) 0.8801(10) 0.078(3) Uani 1 1 d .
H13 H 1.0722 0.7959 0.8208 0.093 Uiso 1 1 calc R
C16 C 1.0676(4) 0.6602(3) 0.5207(6) 0.0393(17) Uani 1 1 d .
C15 C 1.0520(6) 0.8018(7) 0.9717(12) 0.109(5) Uani 1 1 d .
H15A H 1.0161 0.8084 0.9575 0.164 Uiso 1 1 calc R
H15B H 1.0750 0.8265 1.0319 0.164 Uiso 1 1 calc R
H15C H 1.0361 0.7565 0.9845 0.164 Uiso 1 1 calc R
C14 C 1.1170(7) 0.8926(6) 0.8524(13) 0.105(5) Uani 1 1 d .
H14A H 1.1426 0.9047 0.7898 0.157 Uiso 1 1 calc R
H14B H 1.1422 0.9208 0.9083 0.157 Uiso 1 1 calc R
H14C H 1.0791 0.8964 0.8413 0.157 Uiso 1 1 calc R
C18 C 0.9746(4) 0.5677(4) 0.4591(7) 0.058(2) Uani 1 1 d .
H18 H 0.9302 0.5386 0.4625 0.070 Uiso 1 1 calc R
C17 C 1.0018(4) 0.6205(4) 0.5249(6) 0.0432(18) Uani 1 1 d .
C19 C 1.0110(5) 0.5573(4) 0.3901(7) 0.056(2) Uani 1 1 d .
H19 H 0.9914 0.5220 0.3451 0.067 Uiso 1 1 calc R
C20 C 1.0758(4) 0.5976(4) 0.3855(7) 0.054(2) Uani 1 1 d .
H20 H 1.1002 0.5897 0.3371 0.065 Uiso 1 1 calc R
C21 C 1.1066(4) 0.6506(4) 0.4519(6) 0.050(2) Uani 1 1 d .
C22 C 0.9614(4) 0.6338(5) 0.5937(7) 0.055(2) Uani 1 1 d .
H22 H 0.9885 0.6602 0.6518 0.067 Uiso 1 1 calc R
C23 C 0.9359(7) 0.6718(7) 0.5391(10) 0.092(4) Uani 1 1 d .
H23A H 0.9709 0.7149 0.5256 0.138 Uiso 1 1 calc R
H23B H 0.9040 0.6739 0.5822 0.138 Uiso 1 1 calc R
H23C H 0.9163 0.6509 0.4743 0.138 Uiso 1 1 calc R
C24 C 0.9056(5) 0.5736(6) 0.6383(10) 0.086(4) Uani 1 1 d .
H24A H 0.8856 0.5417 0.5843 0.129 Uiso 1 1 calc R
H24B H 0.8743 0.5838 0.6667 0.129 Uiso 1 1 calc R
H24C H 0.9210 0.5569 0.6925 0.129 Uiso 1 1 calc R
C25 C 1.1778(5) 0.6944(5) 0.4414(8) 0.071(3) Uani 1 1 d .
H25 H 1.1930 0.7227 0.5028 0.085 Uiso 1 1 calc R
C26 C 1.2138(5) 0.6574(7) 0.4366(10) 0.091(4) Uani 1 1 d .
H26A H 1.1991 0.6288 0.3775 0.137 Uiso 1 1 calc R
H26B H 1.2059 0.6324 0.4993 0.137 Uiso 1 1 calc R
H26C H 1.2595 0.6874 0.4300 0.137 Uiso 1 1 calc R
C27 C 1.1919(6) 0.7365(6) 0.3467(10) 0.100(5) Uani 1 1 d .
H27A H 1.2370 0.7692 0.3462 0.149 Uiso 1 1 calc R
H27B H 1.1658 0.7569 0.3485 0.149 Uiso 1 1 calc R
H27C H 1.1819 0.7104 0.2850 0.149 Uiso 1 1 calc R
C28 C 0.7340(3) 0.3628(3) 0.9081(5) 0.0279(14) Uani 1 1 d .
C29 C 0.7656(3) 0.3389(3) 0.9647(6) 0.0366(16) Uani 1 1 d .
H29 H 0.7422 0.3034 1.0085 0.044 Uiso 1 1 calc R
C30 C 0.7688(3) 0.4149(3) 0.8447(6) 0.0344(15) Uani 1 1 d .
H30 H 0.7478 0.4316 0.8048 0.041 Uiso 1 1 calc R
C31 C 0.8312(3) 0.3665(3) 0.9576(6) 0.0365(16) Uani 1 1 d .
H31 H 0.8520 0.3489 0.9958 0.044 Uiso 1 1 calc R
C32 C 0.8338(3) 0.4420(3) 0.8404(6) 0.0361(16) Uani 1 1 d .
H32 H 0.8572 0.4780 0.7975 0.043 Uiso 1 1 calc R
C33 C 0.8670(3) 0.4188(3) 0.8966(5) 0.0286(14) Uani 1 1 d .
C34 C 0.9371(3) 0.4489(3) 0.8870(5) 0.0304(14) Uani 1 1 d .
C35 C 0.9695(3) 0.4166(4) 0.9111(6) 0.0354(15) Uani 1 1 d .
H35 H 0.9470 0.3739 0.9347 0.042 Uiso 1 1 calc R
C36 C 0.9733(3) 0.5113(3) 0.8555(5) 0.0321(15) Uani 1 1 d .
H36 H 0.9521 0.5343 0.8412 0.039 Uiso 1 1 calc R
C37 C 1.0352(3) 0.4479(3) 0.9002(5) 0.0349(15) Uani 1 1 d .
H37 H 1.0581 0.4270 0.9176 0.042 Uiso 1 1 calc R
C38 C 1.0670(3) 0.5096(4) 0.8638(5) 0.0345(15) Uani 1 1 d .
H38 H 1.1115 0.5296 0.8528 0.041 Uiso 1 1 calc R
O1 O 1.0163(10) 0.2297(9) 0.6671(15) 0.214(7) Uiso 1 1 d D
C39 C 0.9918(9) 0.2980(9) 0.7612(15) 0.135(6) Uiso 1 1 d D
H39A H 0.9568 0.3038 0.7850 0.202 Uiso 1 1 calc R
H39B H 1.0204 0.3340 0.7180 0.202 Uiso 1 1 calc R
H39C H 1.0153 0.2956 0.8203 0.202 Uiso 1 1 calc R
C40 C 0.9651(11) 0.2366(10) 0.6998(18) 0.171(9) Uiso 1 1 d D
O2 O 0.9153(10) 0.1888(11) 0.7575(16) 0.221(8) Uiso 1 1 d D
C42 C 0.8485(15) 0.0779(15) 0.765(2) 0.234(13) Uiso 1 1 d D
H42A H 0.8329 0.0375 0.7287 0.352 Uiso 1 1 calc R
H42B H 0.8128 0.0847 0.7803 0.352 Uiso 1 1 calc R
H42C H 0.8689 0.0767 0.8290 0.352 Uiso 1 1 calc R
C41 C 0.899(2) 0.1342(15) 0.696(3) 0.32(2) Uiso 1 1 d D
H41A H 0.9360 0.1295 0.6818 0.382 Uiso 1 1 calc R
H41B H 0.8793 0.1364 0.6306 0.382 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C1 Pd1 N2 174.1(2) . .
C1 Pd1 Cl2 91.23(18) . .
N2 Pd1 Cl2 89.34(15) . .
C1 Pd1 Cl1 88.26(18) . .
N2 Pd1 Cl1 91.29(15) . .
Cl2 Pd1 Cl1 178.78(7) . .
N4 C1 N3 108.1(6) . .
N4 C1 Pd1 124.7(5) . .
N3 C1 Pd1 127.2(5) . .
C28 N1 C28 119.85(7) 3_665 .
C28 N1 C28 119.85(7) 3_665 2_655
C28 N1 C28 119.85(7) . 2_655
C3 C2 N3 107.3(7) . .
C3 C2 H2 126.4 . .
N3 C2 H2 126.4 . .
C38 N2 C36 117.9(6) . .
C38 N2 Pd1 125.4(5) . .
C36 N2 Pd1 115.7(4) . .
C2 C3 N4 107.2(7) . .
C2 C3 H3 126.4 . .
N4 C3 H3 126.4 . .
C1 N3 C2 108.6(6) . .
C1 N3 C4 127.4(6) . .
C2 N3 C4 123.2(6) . .
C1 N4 C3 108.7(6) . .
C1 N4 C16 126.7(6) . .
C3 N4 C16 124.5(6) . .
C5 C4 C9 123.2(8) . .
C5 C4 N3 116.5(6) . .
C9 C4 N3 120.2(8) . .
C8 C9 C4 117.7(10) . .
C8 C9 C13 120.4(9) . .
C4 C9 C13 121.9(9) . .
C7 C8 C9 121.1(10) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C7 C6 122.0(10) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C6 C5 119.2(10) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C4 C5 C6 116.8(7) . .
C4 C5 C10 122.9(7) . .
C6 C5 C10 120.2(8) . .
C11 C10 C5 109.4(7) . .
C11 C10 C12 109.7(7) . .
C5 C10 C12 115.3(7) . .
C11 C10 H10 107.3 . .
C5 C10 H10 107.3 . .
C12 C10 H10 107.3 . .
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 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C9 113.9(12) . .
C15 C13 C14 110.2(10) . .
C9 C13 C14 109.9(9) . .
C15 C13 H13 107.6 . .
C9 C13 H13 107.6 . .
C14 C13 H13 107.6 . .
C17 C16 C21 122.9(7) . .
C17 C16 N4 119.2(7) . .
C21 C16 N4 117.9(7) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C19 C18 C17 121.2(8) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C16 C17 C18 117.4(8) . .
C16 C17 C22 121.9(7) . .
C18 C17 C22 120.7(8) . .
C18 C19 C20 120.7(8) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 C21 121.0(9) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C16 C21 C20 116.7(8) . .
C16 C21 C25 124.5(8) . .
C20 C21 C25 118.7(8) . .
C17 C22 C23 111.2(8) . .
C17 C22 C24 113.0(9) . .
C23 C22 C24 108.9(9) . .
C17 C22 H22 107.8 . .
C23 C22 H22 107.8 . .
C24 C22 H22 107.8 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 C27 109.7(9) . .
C21 C25 C26 112.1(9) . .
C27 C25 C26 110.8(10) . .
C21 C25 H25 108.0 . .
C27 C25 H25 108.0 . .
C26 C25 H25 108.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C30 119.3(6) . .
C29 C28 N1 120.4(6) . .
C30 C28 N1 120.3(6) . .
C28 C29 C31 120.2(6) . .
C28 C29 H29 119.9 . .
C31 C29 H29 119.9 . .
C32 C30 C28 119.4(6) . .
C32 C30 H30 120.3 . .
C28 C30 H30 120.3 . .
C33 C31 C29 121.7(6) . .
C33 C31 H31 119.1 . .
C29 C31 H31 119.1 . .
C30 C32 C33 122.6(6) . .
C30 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C31 C33 C32 116.8(6) . .
C31 C33 C34 122.9(6) . .
C32 C33 C34 120.3(6) . .
C36 C34 C35 117.0(6) . .
C36 C34 C33 120.8(6) . .
C35 C34 C33 122.2(6) . .
C37 C35 C34 119.0(7) . .
C37 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
N2 C36 C34 123.9(6) . .
N2 C36 H36 118.0 . .
C34 C36 H36 118.0 . .
C38 C37 C35 119.6(6) . .
C38 C37 H37 120.2 . .
C35 C37 H37 120.2 . .
N2 C38 C37 122.5(6) . .
N2 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O1 C40 O2 121(2) . .
O1 C40 C39 108.0(19) . .
O2 C40 C39 107.0(19) . .
C40 O2 C41 101(2) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O2 C41 C42 103(3) . .
O2 C41 H41A 111.2 . .
C42 C41 H41A 111.2 . .
O2 C41 H41B 111.2 . .
C42 C41 H41B 111.2 . .
H41A C41 H41B 109.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.998(7) .
Pd1 N2 2.109(5) .
Pd1 Cl2 2.2772(18) .
Pd1 Cl1 2.3053(17) .
C1 N4 1.334(9) .
C1 N3 1.337(8) .
N1 C28 1.420(6) 3_665
N1 C28 1.420(6) .
N1 C28 1.420(6) 2_655
C2 C3 1.338(12) .
C2 N3 1.390(10) .
C2 H2 0.9500 .
N2 C38 1.317(9) .
N2 C36 1.365(8) .
C3 N4 1.391(9) .
C3 H3 0.9500 .
N3 C4 1.441(10) .
N4 C16 1.432(9) .
C4 C5 1.400(11) .
C4 C9 1.402(11) .
C9 C8 1.378(15) .
C9 C13 1.526(16) .
C8 C7 1.364(17) .
C8 H8 0.9500 .
C7 C6 1.391(15) .
C7 H7 0.9500 .
C6 C5 1.427(11) .
C6 H6 0.9500 .
C5 C10 1.506(11) .
C10 C11 1.498(11) .
C10 C12 1.528(11) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.521(16) .
C13 C14 1.543(17) .
C13 H13 1.0000 .
C16 C17 1.396(10) .
C16 C21 1.407(12) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C18 C19 1.373(14) .
C18 C17 1.406(12) .
C18 H18 0.9500 .
C17 C22 1.481(12) .
C19 C20 1.376(13) .
C19 H19 0.9500 .
C20 C21 1.417(12) .
C20 H20 0.9500 .
C21 C25 1.516(13) .
C22 C23 1.522(14) .
C22 C24 1.527(14) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C27 1.532(17) .
C25 C26 1.539(16) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.386(10) .
C28 C30 1.390(9) .
C29 C31 1.390(10) .
C29 H29 0.9500 .
C30 C32 1.375(10) .
C30 H30 0.9500 .
C31 C33 1.379(10) .
C31 H31 0.9500 .
C32 C33 1.402(10) .
C32 H32 0.9500 .
C33 C34 1.484(9) .
C34 C36 1.379(10) .
C34 C35 1.399(9) .
C35 C37 1.388(10) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.383(10) .
C37 H37 0.9500 .
C38 H38 0.9500 .
O1 C40 1.400(16) .
C39 C40 1.524(17) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 O2 1.407(17) .
O2 C41 1.425(19) .
C42 C41 1.580(19) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.030 695 70 ' '
2 0.333 0.667 0.317 10 0 ' '
3 0.667 0.333 0.445 14 2 ' '
4 0.333 0.667 0.555 14 2 ' '
5 0.667 0.333 0.683 10 0 ' '
