#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:46:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178700 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/11/4081134.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_4081134
loop_
_publ_author_name
'Daw, Prosenjit'
'Ghatak, Tapas'
'Doucet, Henri'
'Bera, Jitendra K.'
_publ_section_title
;
 Cyclometalations on the Imidazo[1,2-a][1,8]naphthyridine Framework
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4306
_journal_paper_doi               10.1021/om4004658
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C96 H72 Br6 N18 O6 Pd6'
_chemical_formula_sum            'C96 H72 Br6 N18 O6 Pd6'
_chemical_formula_weight         2691.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.974(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.875(3)
_cell_length_b                   19.182(3)
_cell_length_c                   17.333(3)
_cell_measurement_reflns_used    3262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.46
_cell_volume                     5273.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega 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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47558
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    3.332
_exptl_absorpt_correction_T_max  0.5853
_exptl_absorpt_correction_T_min  0.4896
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         13075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1076P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2135
_reflns_number_gt                6343
_reflns_number_total             13075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4004658_si_002.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5273.2(14)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4081134
loop_
_symmetry_equiv_pos_as_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'
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
Pd2 Pd 0.14371(4) 0.02956(4) 0.77527(4) 0.03813(18) Uani 1 1 d .
Pd3 Pd 0.24819(4) -0.19963(4) 1.03891(4) 0.0424(2) Uani 1 1 d .
Pd1 Pd 0.13339(4) 0.24455(4) 1.03566(5) 0.0431(2) Uani 1 1 d .
Br2 Br 0.09723(6) 0.12460(5) 0.67205(6) 0.0531(3) Uani 1 1 d .
Br1 Br 0.12670(8) 0.33946(7) 1.13229(8) 0.0710(4) Uani 1 1 d .
Br3 Br 0.40008(7) -0.18079(7) 1.06061(9) 0.0767(4) Uani 1 1 d .
N5 N 0.2338(4) 0.1683(4) 0.9709(4) 0.0363(16) Uani 1 1 d .
N7 N 0.1020(5) -0.0508(4) 0.6890(4) 0.0434(18) Uani 1 1 d .
N9 N 0.2121(5) -0.1442(4) 0.9341(5) 0.0425(18) Uani 1 1 d .
N6 N 0.1742(4) 0.0975(4) 0.8701(4) 0.0383(16) Uani 1 1 d .
C47 C 0.1787(5) -0.0495(5) 0.8516(5) 0.038(2) Uani 1 1 d .
C38 C 0.1632(7) -0.2988(5) 0.8736(7) 0.054(3) Uani 1 1 d .
C46 C 0.1758(5) -0.1676(5) 0.8591(5) 0.038(2) Uani 1 1 d .
N4 N 0.2640(4) 0.2481(4) 1.0729(5) 0.0447(19) Uani 1 1 d .
C29 C 0.2944(5) 0.2063(5) 1.0292(5) 0.038(2) Uani 1 1 d .
C23 C 0.3347(5) 0.1122(4) 0.9214(5) 0.037(2) Uani 1 1 d .
C20 C 0.4167(8) -0.0466(6) 0.8539(7) 0.072(3) Uani 1 1 d .
H20 H 0.4479 -0.0869 0.8783 0.086 Uiso 1 1 calc R
N8 N 0.1540(4) -0.1106(4) 0.8084(5) 0.0393(17) Uani 1 1 d .
C45 C 0.1127(5) -0.1137(5) 0.7257(5) 0.040(2) Uani 1 1 d .
C41 C 0.0843(6) -0.1780(5) 0.6883(6) 0.047(2) Uani 1 1 d .
C22 C 0.3550(5) 0.0609(4) 0.8672(6) 0.040(2) Uani 1 1 d .
C48 C 0.2155(6) -0.0741(5) 0.9288(6) 0.050(2) Uani 1 1 d .
H48 H 0.2413 -0.0449 0.9749 0.060 Uiso 1 1 calc R
C25 C 0.3779(5) 0.1989(5) 1.0330(6) 0.040(2) Uani 1 1 d .
C44 C 0.0625(6) -0.0479(6) 0.6075(6) 0.054(3) Uani 1 1 d .
H44 H 0.0556 -0.0045 0.5795 0.065 Uiso 1 1 calc R
C26 C 0.4314(6) 0.2409(5) 1.0912(6) 0.049(2) Uani 1 1 d .
H26 H 0.4898 0.2394 1.0987 0.058 Uiso 1 1 calc R
C40 C 0.1038(6) -0.2394(5) 0.7384(6) 0.049(2) Uani 1 1 d .
H40 H 0.0863 -0.2836 0.7136 0.059 Uiso 1 1 calc R
C43 C 0.0307(6) -0.1103(5) 0.5629(6) 0.055(3) Uani 1 1 d .
H43 H 0.0022 -0.1083 0.5052 0.066 Uiso 1 1 calc R
C21 C 0.4003(7) 0.0019(6) 0.9029(6) 0.057(3) Uani 1 1 d .
H21 H 0.4196 -0.0042 0.9607 0.068 Uiso 1 1 calc R
C32 C 0.1151(5) 0.1282(5) 0.8975(5) 0.041(2) Uani 1 1 d .
H32 H 0.0563 0.1192 0.8744 0.049 Uiso 1 1 calc R
C17 C 0.3242(5) 0.0675(5) 0.7827(6) 0.045(2) Uani 1 1 d .
H17 H 0.2895 0.1060 0.7578 0.054 Uiso 1 1 calc R
C28 C 0.3197(6) 0.2876(5) 1.1283(6) 0.051(2) Uani 1 1 d .
H28 H 0.3000 0.3181 1.1610 0.061 Uiso 1 1 calc R
C39 C 0.1473(6) -0.2363(5) 0.8218(6) 0.045(2) Uani 1 1 d .
C42 C 0.0412(6) -0.1742(5) 0.6032(6) 0.049(2) Uani 1 1 d .
H42 H 0.0192 -0.2154 0.5731 0.059 Uiso 1 1 calc R
C30 C 0.2474(5) 0.1226(4) 0.9167(5) 0.0337(19) Uani 1 1 d .
C24 C 0.3953(5) 0.1495(4) 0.9771(6) 0.040(2) Uani 1 1 d .
H24 H 0.4521 0.1432 0.9801 0.048 Uiso 1 1 calc R
C19 C 0.3900(7) -0.0396(6) 0.7706(7) 0.065(3) Uani 1 1 d .
H19 H 0.4029 -0.0743 0.7375 0.078 Uiso 1 1 calc R
C27 C 0.4044(6) 0.2864(5) 1.1406(6) 0.052(2) Uani 1 1 d .
H27 H 0.4430 0.3150 1.1807 0.063 Uiso 1 1 calc R
C18 C 0.3438(7) 0.0186(6) 0.7352(7) 0.059(3) Uani 1 1 d .
H18 H 0.3256 0.0246 0.6773 0.071 Uiso 1 1 calc R
C31 C 0.1487(5) 0.1716(5) 0.9596(6) 0.044(2) Uani 1 1 d .
N2 N -0.1233(5) 0.2562(4) 0.9108(5) 0.0421(18) Uani 1 1 d .
N1 N -0.2668(5) 0.2598(4) 0.8569(5) 0.0463(19) Uani 1 1 d .
N3 N 0.0068(4) 0.2374(4) 0.9862(4) 0.0402(17) Uani 1 1 d .
C7 C -0.0274(6) 0.3121(5) 0.8561(6) 0.043(2) Uani 1 1 d .
C15 C -0.1276(6) 0.2131(5) 0.9731(5) 0.042(2) Uani 1 1 d .
C14 C -0.0408(6) 0.2703(5) 0.9195(6) 0.044(2) Uani 1 1 d .
C16 C -0.0460(5) 0.2046(5) 1.0190(5) 0.041(2) Uani 1 1 d .
H16 H -0.0273 0.1787 1.0687 0.050 Uiso 1 1 calc R
C13 C -0.1940(6) 0.2809(5) 0.8488(5) 0.040(2) Uani 1 1 d .
C37 C 0.0955(7) -0.3355(5) 0.8819(7) 0.057(3) Uani 1 1 d .
H37 H 0.0393 -0.3233 0.8497 0.068 Uiso 1 1 calc R
C12 C -0.3365(7) 0.2864(6) 0.8014(6) 0.059(3) Uani 1 1 d .
H12 H -0.3900 0.2758 0.8052 0.071 Uiso 1 1 calc R
C36 C 0.1109(9) -0.3913(6) 0.9387(8) 0.074(4) Uani 1 1 d .
H36 H 0.0647 -0.4155 0.9456 0.089 Uiso 1 1 calc R
C33 C 0.2468(7) -0.3193(5) 0.9218(6) 0.056(3) Uani 1 1 d .
H33 H 0.2936 -0.2939 0.9177 0.067 Uiso 1 1 calc R
C6 C 0.0598(7) 0.3260(6) 0.8617(7) 0.058(3) Uani 1 1 d .
C9 C -0.1818(6) 0.3234(5) 0.7905(6) 0.048(2) Uani 1 1 d .
C5 C 0.1085(7) 0.3744(6) 0.9177(6) 0.064(3) Uani 1 1 d .
H5 H 0.0826 0.4022 0.9478 0.077 Uiso 1 1 calc R
C1 C 0.0971(6) 0.2877(5) 0.8141(6) 0.053(3) Uani 1 1 d .
H1 H 0.0646 0.2550 0.7749 0.064 Uiso 1 1 calc R
C10 C -0.2560(7) 0.3482(5) 0.7340(7) 0.060(3) Uani 1 1 d .
H10 H -0.2546 0.3788 0.6914 0.072 Uiso 1 1 calc R
C34 C 0.2602(7) -0.3759(5) 0.9746(7) 0.061(3) Uani 1 1 d .
H34 H 0.3162 -0.3905 1.0041 0.073 Uiso 1 1 calc R
C35 C 0.1934(8) -0.4111(6) 0.9847(7) 0.067(3) Uani 1 1 d .
H35 H 0.2032 -0.4486 1.0227 0.081 Uiso 1 1 calc R
C11 C -0.3321(7) 0.3280(6) 0.7402(7) 0.068(3) Uani 1 1 d .
C3 C 0.2310(7) 0.3445(6) 0.8822(8) 0.071(3) Uani 1 1 d .
H3 H 0.2888 0.3500 0.8885 0.085 Uiso 1 1 calc R
C4 C 0.1959(7) 0.3837(6) 0.9315(7) 0.064(3) Uani 1 1 d .
H4 H 0.2292 0.4151 0.9721 0.077 Uiso 1 1 calc R
C2 C 0.1806(8) 0.2976(6) 0.8241(8) 0.067(3) Uani 1 1 d .
H2 H 0.2049 0.2720 0.7909 0.081 Uiso 1 1 calc R
C8 C -0.0978(7) 0.3367(5) 0.7944(6) 0.051(2) Uani 1 1 d .
H8 H -0.0894 0.3640 0.7521 0.061 Uiso 1 1 calc R
O2 O 0.0004(4) 0.1088(4) 0.8462(4) 0.0609(19) Uani 1 1 d .
O1 O -0.0140(5) 0.1296(5) 1.0961(6) 0.092(3) Uani 1 1 d .
O3 O 0.2511(6) -0.0241(5) 1.0219(5) 0.095(3) Uani 1 1 d .
H11 H -0.386(5) 0.346(4) 0.702(5) 0.03(2) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C47 Pd2 N6 90.9(3) . .
C47 Pd2 N7 82.2(3) . .
N6 Pd2 N7 170.0(3) . .
C47 Pd2 Br2 176.7(2) . .
N6 Pd2 Br2 92.4(2) . .
N7 Pd2 Br2 94.5(2) . .
C15 Pd3 N9 89.5(3) 3_557 .
C15 Pd3 N1 82.2(3) 3_557 3_557
N9 Pd3 N1 171.6(3) . 3_557
C15 Pd3 Br3 177.3(3) 3_557 .
N9 Pd3 Br3 92.2(2) . .
N1 Pd3 Br3 96.2(2) 3_557 .
C31 Pd1 N3 91.7(3) . .
C31 Pd1 N4 82.2(3) . .
N3 Pd1 N4 173.1(3) . .
C31 Pd1 Br1 175.1(2) . .
N3 Pd1 Br1 92.9(2) . .
N4 Pd1 Br1 93.1(2) . .
C30 N5 C29 126.2(7) . .
C30 N5 C31 110.1(7) . .
C29 N5 C31 123.7(7) . .
C44 N7 C45 118.2(8) . .
C44 N7 Pd2 130.3(7) . .
C45 N7 Pd2 111.3(6) . .
C46 N9 C48 106.9(8) . .
C46 N9 Pd3 127.4(6) . .
C48 N9 Pd3 125.5(7) . .
C30 N6 C32 105.7(7) . .
C30 N6 Pd2 131.3(6) . .
C32 N6 Pd2 123.0(6) . .
C48 C47 N8 101.0(8) . .
C48 C47 Pd2 150.0(7) . .
N8 C47 Pd2 109.0(6) . .
C37 C38 C33 118.9(10) . .
C37 C38 C39 119.5(10) . .
C33 C38 C39 121.3(9) . .
N9 C46 N8 107.1(8) . .
N9 C46 C39 135.4(9) . .
N8 C46 C39 117.1(8) . .
C29 N4 C28 116.4(8) . .
C29 N4 Pd1 112.4(6) . .
C28 N4 Pd1 131.1(6) . .
N4 C29 N5 114.0(7) . .
N4 C29 C25 128.2(8) . .
N5 C29 C25 117.7(8) . .
C24 C23 C30 118.2(8) . .
C24 C23 C22 121.6(7) . .
C30 C23 C22 120.2(8) . .
C21 C20 C19 122.2(10) . .
C45 N8 C46 124.6(7) . .
C45 N8 C47 123.9(7) . .
C46 N8 C47 111.4(7) . .
N7 C45 N8 113.3(8) . .
N7 C45 C41 127.0(8) . .
N8 C45 C41 119.6(8) . .
C45 C41 C42 114.3(9) . .
C45 C41 C40 118.2(9) . .
C42 C41 C40 127.4(8) . .
C17 C22 C21 119.8(9) . .
C17 C22 C23 121.8(8) . .
C21 C22 C23 118.2(8) . .
N9 C48 C47 113.5(9) . .
N9 C48 O3 118.7(8) . .
C47 C48 O3 127.0(8) . .
C26 C25 C29 112.1(8) . .
C26 C25 C24 130.1(8) . .
C29 C25 C24 117.8(8) . .
N7 C44 C43 119.7(9) . .
C25 C26 C27 123.3(9) . .
C39 C40 C41 121.9(8) . .
C42 C43 C44 120.5(9) . .
C20 C21 C22 118.8(10) . .
C31 C32 N6 112.9(8) . .
C31 C32 O2 126.7(7) . .
N6 C32 O2 120.4(7) . .
C18 C17 C22 119.8(9) . .
N4 C28 C27 123.0(9) . .
C40 C39 C38 121.7(9) . .
C40 C39 C46 118.4(8) . .
C38 C39 C46 119.9(9) . .
C43 C42 C41 120.3(9) . .
N6 C30 N5 108.4(7) . .
N6 C30 C23 134.6(8) . .
N5 C30 C23 117.0(8) . .
C23 C24 C25 123.1(7) . .
C20 C19 C18 118.8(10) . .
C28 C27 C26 117.0(9) . .
C17 C18 C19 120.4(10) . .
C32 C31 N5 102.9(8) . .
C32 C31 Pd1 149.2(7) . .
N5 C31 Pd1 107.5(6) . .
C14 N2 C15 110.7(8) . .
C14 N2 C13 126.0(8) . .
C15 N2 C13 123.3(8) . .
C12 N1 C13 114.8(8) . .
C12 N1 Pd3 132.2(7) . 3_557
C13 N1 Pd3 112.7(6) . 3_557
C14 N3 C16 107.2(7) . .
C14 N3 Pd1 125.4(6) . .
C16 N3 Pd1 127.1(6) . .
C8 C7 C14 117.7(8) . .
C8 C7 C6 124.6(9) . .
C14 C7 C6 117.8(9) . .
C16 C15 N2 102.7(7) . .
C16 C15 Pd3 148.2(7) . 3_557
N2 C15 Pd3 108.7(6) . 3_557
N3 C14 N2 107.0(8) . .
N3 C14 C7 136.7(8) . .
N2 C14 C7 116.3(8) . .
C15 C16 N3 112.4(8) . .
C15 C16 O1 119.6(7) . .
N3 C16 O1 124.7(7) . .
N1 C13 C9 129.0(9) . .
N1 C13 N2 113.0(8) . .
C9 C13 N2 117.9(9) . .
C38 C37 C36 119.4(11) . .
N1 C12 C11 121.2(10) . .
C35 C36 C37 120.9(11) . .
C34 C33 C38 120.5(10) . .
C5 C6 C1 118.8(10) . .
C5 C6 C7 120.6(9) . .
C1 C6 C7 120.5(10) . .
C13 C9 C10 113.5(9) . .
C13 C9 C8 118.2(9) . .
C10 C9 C8 128.3(9) . .
C6 C5 C4 122.2(10) . .
C2 C1 C6 120.1(10) . .
C11 C10 C9 119.4(10) . .
C35 C34 C33 120.8(11) . .
C34 C35 C36 119.5(10) . .
C12 C11 C10 122.0(10) . .
C2 C3 C4 120.1(11) . .
C3 C4 C5 117.2(11) . .
C1 C2 C3 121.6(11) . .
C7 C8 C9 123.8(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd2 C47 1.965(9) .
Pd2 N6 2.021(7) .
Pd2 N7 2.094(7) .
Pd2 Br2 2.4863(13) .
Pd3 C15 1.991(9) 3_557
Pd3 N9 2.012(8) .
Pd3 N1 2.075(8) 3_557
Pd3 Br3 2.4865(13) .
Pd1 C31 1.999(10) .
Pd1 N3 2.016(7) .
Pd1 N4 2.076(7) .
Pd1 Br1 2.5023(13) .
N5 C30 1.361(10) .
N5 C29 1.375(11) .
N5 C31 1.383(10) .
N7 C44 1.342(11) .
N7 C45 1.347(11) .
N9 C46 1.313(11) .
N9 C48 1.350(11) .
N6 C30 1.316(10) .
N6 C32 1.376(10) .
C47 C48 1.354(12) .
C47 N8 1.378(11) .
C38 C37 1.391(13) .
C38 C33 1.427(14) .
C38 C39 1.468(13) .
C46 N8 1.371(11) .
C46 C39 1.474(12) .
N4 C29 1.319(10) .
N4 C28 1.328(11) .
C29 C25 1.396(11) .
C23 C24 1.347(12) .
C23 C30 1.461(10) .
C23 C22 1.479(12) .
C20 C21 1.350(14) .
C20 C19 1.365(14) .
N8 C45 1.365(10) .
C45 C41 1.401(12) .
C41 C42 1.406(13) .
C41 C40 1.433(13) .
C22 C17 1.384(12) .
C22 C21 1.386(13) .
C48 O3 1.795(13) .
C25 C26 1.365(12) .
C25 C24 1.455(12) .
C44 C43 1.427(13) .
C26 C27 1.401(13) .
C40 C39 1.381(13) .
C43 C42 1.392(13) .
C32 C31 1.326(12) .
C32 O2 1.870(10) .
C17 C18 1.361(13) .
C28 C27 1.370(13) .
C19 C18 1.380(14) .
N2 C14 1.376(11) .
N2 C15 1.380(11) .
N2 C13 1.388(11) .
N1 C12 1.341(12) .
N1 C13 1.344(11) .
N1 Pd3 2.075(8) 3_557
N3 C14 1.321(11) .
N3 C16 1.364(10) .
C7 C8 1.381(13) .
C7 C14 1.439(12) .
C7 C6 1.465(13) .
C15 C16 1.343(12) .
C15 Pd3 1.991(9) 3_557
C16 O1 1.912(12) .
C13 C9 1.368(12) .
C37 C36 1.415(14) .
C12 C11 1.350(14) .
C36 C35 1.401(16) .
C33 C34 1.388(14) .
C6 C5 1.391(14) .
C6 C1 1.404(13) .
C9 C10 1.384(14) .
C9 C8 1.419(13) .
C5 C4 1.422(15) .
C1 C2 1.373(14) .
C10 C11 1.379(15) .
C34 C35 1.376(14) .
C3 C2 1.400(16) .
C3 C4 1.411(15) .
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 -0.001 0.000 -0.001 522 224 ' '
2 0.499 0.500 0.499 522 224 ' '
3 0.146 0.306 0.638 9 2 ' '
4 0.354 0.806 0.862 9 2 ' '
5 0.646 0.194 0.138 9 2 ' '
6 0.854 0.694 0.362 9 2 ' '
