#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180232 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/18/7111858.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_7111858
loop_
_publ_author_name
'Dipak Samanta'
'Partha Sarathi Mukherjee'
_publ_section_title
;
 Self-assembled multicomponent Pd6 aggregates showing low-humidity proton
 conduction
;
_journal_name_full               Chem.Commun.
_journal_page_first              1595
_journal_paper_doi               10.1039/c3cc47965j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C104 H148 N32 Pd6, 12(N O3), 41(H2O)'
_chemical_formula_sum            'C104 H230 N44 O77 Pd6'
_chemical_formula_weight         3967.61
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 127.435(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   50.0277(19)
_cell_length_b                   11.5534(5)
_cell_length_c                   35.1453(14)
_cell_measurement_reflns_used    14208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.0
_cell_volume                     16129.9(12)
_computing_cell_refinement       'Bruker saint'
_computing_data_collection       'Bruker kappa Apex-II ccd'
_computing_data_reduction        'Bruker saint'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGXv1.80.05
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXL-2013
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            123439
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.025
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             8253.0
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
12(N O3), 41(H2O)  have been removed from formula unit 
by squeeze process.
;
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         14208
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0797P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8341
_reflns_number_total             14208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc47965j.txt
_cod_data_source_block           Complex_2
_cod_database_code               7111858
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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'
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
C1 C 0.8182(3) 0.2826(7) 1.2933(4) 0.147(4) Uani 1 1 d . .
H1A H 0.8033 0.2951 1.2593 0.220 Uiso 1 1 calc R U
H1B H 0.8096 0.2216 1.3016 0.220 Uiso 1 1 calc R U
H1C H 0.8401 0.2613 1.3028 0.220 Uiso 1 1 calc R U
C2 C 0.8443(2) 0.3798(10) 1.3736(3) 0.145(5) Uani 1 1 d . .
H2A H 0.8661 0.3540 1.3843 0.218 Uiso 1 1 calc R U
H2B H 0.8349 0.3240 1.3828 0.218 Uiso 1 1 calc R U
H2C H 0.8464 0.4530 1.3881 0.218 Uiso 1 1 calc R U
C3 C 0.7878(2) 0.4298(8) 1.3048(3) 0.104(3) Uani 1 1 d . .
H3A H 0.7751 0.3619 1.3016 0.125 Uiso 1 1 calc R U
H3B H 0.7911 0.4778 1.3300 0.125 Uiso 1 1 calc R U
C4 C 0.7692(2) 0.4914(8) 1.2619(4) 0.109(3) Uani 1 1 d . .
H4A H 0.7493 0.5230 1.2571 0.130 Uiso 1 1 calc R U
H4B H 0.7615 0.4382 1.2358 0.130 Uiso 1 1 calc R U
C5 C 0.7845(2) 0.6964(9) 1.2778(4) 0.141(4) Uani 1 1 d . .
H5A H 0.7971 0.7558 1.2758 0.211 Uiso 1 1 calc R U
H5B H 0.7932 0.6867 1.3106 0.211 Uiso 1 1 calc R U
H5C H 0.7613 0.7183 1.2589 0.211 Uiso 1 1 calc R U
C6 C 0.7726(2) 0.6039(9) 1.2080(3) 0.135(4) Uani 1 1 d . .
H6A H 0.7752 0.5343 1.1956 0.202 Uiso 1 1 calc R U
H6B H 0.7838 0.6665 1.2050 0.202 Uiso 1 1 calc R U
H6C H 0.7491 0.6217 1.1903 0.202 Uiso 1 1 calc R U
C7 C 0.7429(2) 0.5070(8) 0.9973(3) 0.113(3) Uani 1 1 d . .
H7A H 0.7561 0.5676 1.0200 0.169 Uiso 1 1 calc R U
H7B H 0.7520 0.4332 1.0124 0.169 Uiso 1 1 calc R U
H7C H 0.7201 0.5127 0.9863 0.169 Uiso 1 1 calc R U
C8 C 0.73143(19) 0.6334(8) 0.9370(3) 0.103(3) Uani 1 1 d . .
H8A H 0.7457 0.6901 0.9611 0.155 Uiso 1 1 calc R U
H8B H 0.7089 0.6418 0.9269 0.155 Uiso 1 1 calc R U
H8C H 0.7316 0.6445 0.9101 0.155 Uiso 1 1 calc R U
C9 C 0.7227(2) 0.4295(12) 0.9199(5) 0.175(6) Uani 1 1 d . .
H9A H 0.7066 0.4029 0.9247 0.210 Uiso 1 1 calc R U
H9B H 0.7100 0.4677 0.8890 0.210 Uiso 1 1 calc R U
C10 C 0.7372(3) 0.3335(10) 0.9167(5) 0.159(5) Uani 1 1 d . .
H10A H 0.7232 0.3081 0.8835 0.190 Uiso 1 1 calc R U
H10B H 0.7371 0.2723 0.9355 0.190 Uiso 1 1 calc R U
C11 C 0.7718(2) 0.3590(8) 0.8908(3) 0.118(3) Uani 1 1 d . .
H11A H 0.7945 0.3694 0.9017 0.177 Uiso 1 1 calc R U
H11B H 0.7585 0.4249 0.8721 0.177 Uiso 1 1 calc R U
H11C H 0.7624 0.2905 0.8714 0.177 Uiso 1 1 calc R U
C12 C 0.7899(2) 0.2372(7) 0.9577(3) 0.124(3) Uani 1 1 d . .
H12A H 0.8125 0.2412 0.9677 0.186 Uiso 1 1 calc R U
H12B H 0.7784 0.1729 0.9363 0.186 Uiso 1 1 calc R U
H12C H 0.7904 0.2270 0.9853 0.186 Uiso 1 1 calc R U
C13 C 1.0179(2) 0.9626(6) 1.0679(3) 0.098(3) Uani 1 1 d . .
H13A H 1.0345 0.9187 1.0959 0.147 Uiso 1 1 calc R U
H13B H 1.0289 1.0129 1.0596 0.147 Uiso 1 1 calc R U
H13C H 1.0032 0.9108 1.0417 0.147 Uiso 1 1 calc R U
C14 C 1.0230(2) 1.1076(7) 1.1211(3) 0.111(3) Uani 1 1 d . .
H14A H 1.0389 1.0592 1.1479 0.166 Uiso 1 1 calc R U
H14B H 1.0109 1.1536 1.1289 0.166 Uiso 1 1 calc R U
H14C H 1.0347 1.1574 1.1138 0.166 Uiso 1 1 calc R U
C15 C 0.9738(3) 1.0987(8) 1.0352(3) 0.122(3) Uani 1 1 d D .
H15A H 0.9814 1.1785 1.0417 0.146 Uiso 1 1 calc R U
H15B H 0.9746 1.0718 1.0098 0.146 Uiso 1 1 calc R U
C16 C 0.9410(3) 1.0984(12) 1.0179(5) 0.204(8) Uani 1 1 d D .
H16A H 0.9276 1.0845 0.9836 0.245 Uiso 1 1 calc R U
H16B H 0.9357 1.1761 1.0219 0.245 Uiso 1 1 calc R U
C17 C 0.9127(3) 1.0883(8) 1.0512(3) 0.135(4) Uani 1 1 d . .
H17A H 0.9034 1.0351 1.0615 0.203 Uiso 1 1 calc R U
H17B H 0.8949 1.1340 1.0251 0.203 Uiso 1 1 calc R U
H17C H 0.9286 1.1382 1.0774 0.203 Uiso 1 1 calc R U
C18 C 0.9043(2) 0.9477(8) 0.9957(3) 0.129(4) Uani 1 1 d . .
H18A H 0.8958 0.8942 1.0068 0.193 Uiso 1 1 calc R U
H18B H 0.9145 0.9056 0.9840 0.193 Uiso 1 1 calc R U
H18C H 0.8862 0.9941 0.9703 0.193 Uiso 1 1 calc R U
C19 C 0.85782(14) 0.6469(6) 1.2456(2) 0.0559(16) Uani 1 1 d . .
H19 H 0.8512 0.5831 1.2256 0.067 Uiso 1 1 calc R U
C20 C 0.87942(16) 0.8137(6) 1.2798(2) 0.0627(18) Uani 1 1 d . .
H20 H 0.8903 0.8849 1.2883 0.075 Uiso 1 1 calc R U
C21 C 0.86560(17) 0.7637(6) 1.2979(2) 0.0660(19) Uani 1 1 d . .
H21 H 0.8651 0.7960 1.3216 0.079 Uiso 1 1 calc R U
C22 C 0.83170(14) 0.6242(6) 1.0689(2) 0.0540(16) Uani 1 1 d . .
H22 H 0.8335 0.5595 1.0860 0.065 Uiso 1 1 calc R U
C23 C 0.83950(15) 0.7995(6) 1.0528(2) 0.0589(17) Uani 1 1 d . .
H23 H 0.8470 0.8751 1.0557 0.071 Uiso 1 1 calc R U
C24 C 0.81754(16) 0.7395(6) 1.0115(2) 0.0585(17) Uani 1 1 d . .
H24 H 0.8073 0.7681 0.9808 0.070 Uiso 1 1 calc R U
C25 C 0.93505(14) 0.8561(5) 1.13051(19) 0.0439(14) Uani 1 1 d . .
H25 H 0.9411 0.9236 1.1484 0.053 Uiso 1 1 calc R U
C26 C 0.91454(15) 0.6884(5) 1.1013(2) 0.0572(17) Uani 1 1 d . .
H26 H 0.9037 0.6177 1.0948 0.069 Uiso 1 1 calc R U
C27 C 0.93007(14) 0.7261(5) 1.0827(2) 0.0502(15) Uani 1 1 d . .
H27 H 0.9318 0.6871 1.0612 0.060 Uiso 1 1 calc R U
C28 C 0.95148(15) 0.6954(5) 1.3214(2) 0.0561(17) Uani 1 1 d . .
H28 H 0.9399 0.6267 1.3158 0.067 Uiso 1 1 calc R U
C29 C 0.96701(14) 0.8656(5) 1.3109(2) 0.0468(15) Uani 1 1 d . .
H29 H 0.9676 0.9321 1.2966 0.056 Uiso 1 1 calc R U
C30 C 0.97905(15) 0.7359(5) 1.3641(2) 0.0505(15) Uani 1 1 d . .
H30 H 0.9898 0.6978 1.3933 0.061 Uiso 1 1 calc R U
C31 C 0.88562(15) 0.7466(5) 1.2171(2) 0.0483(15) Uani 1 1 d . .
C32 C 0.86259(15) 0.7347(5) 1.1679(2) 0.0541(16) Uani 1 1 d . .
H32 H 0.8401 0.7208 1.1539 0.065 Uiso 1 1 calc R U
C33 C 0.87274(14) 0.7434(5) 1.1400(2) 0.0449(14) Uani 1 1 d . .
C34 C 0.90573(14) 0.7661(4) 1.1590(2) 0.0412(14) Uani 1 1 d . .
C35 C 0.92920(15) 0.7828(5) 1.2080(2) 0.0504(15) Uani 1 1 d . .
H35 H 0.9514 0.8014 1.2212 0.060 Uiso 1 1 calc R U
C36 C 0.91911(14) 0.7713(5) 1.2373(2) 0.0480(15) Uani 1 1 d . .
C37 C 0.86011(16) 0.3949(5) 1.0362(2) 0.0614(18) Uani 1 1 d . .
H37 H 0.8523 0.3577 1.0512 0.074 Uiso 1 1 calc R U
C38 C 0.89375(16) 0.3821(5) 1.0547(2) 0.0606(17) Uani 1 1 d . .
H38 H 0.9079 0.3347 1.0811 0.073 Uiso 1 1 calc R U
C39 C 0.90603(15) 0.4378(5) 1.0345(2) 0.0520(16) Uani 1 1 d . .
C40 C 0.88372(15) 0.5074(5) 0.9949(2) 0.0555(17) Uani 1 1 d . .
H40 H 0.8912 0.5480 0.9801 0.067 Uiso 1 1 calc R U
C41 C 0.85077(15) 0.5159(6) 0.9777(2) 0.0598(17) Uani 1 1 d . .
H41 H 0.8363 0.5630 0.9513 0.072 Uiso 1 1 calc R U
C42 C 0.94222(15) 0.4326(5) 1.0547(2) 0.0491(15) Uani 1 1 d . .
C43 C 1.10434(15) 0.4056(5) 1.1812(2) 0.0563(17) Uani 1 1 d . .
H43 H 1.1204 0.3685 1.2100 0.068 Uiso 1 1 calc R U
C44 C 1.07168(16) 0.3859(5) 1.1608(2) 0.0575(17) Uani 1 1 d . .
H44 H 1.0657 0.3360 1.1754 0.069 Uiso 1 1 calc R U
C45 C 1.04625(15) 0.4420(5) 1.1168(2) 0.0518(16) Uani 1 1 d . .
C46 C 1.05740(17) 0.5075(6) 1.0969(2) 0.0640(18) Uani 1 1 d . .
H46 H 1.0420 0.5403 1.0669 0.077 Uiso 1 1 calc R U
C47 C 1.09168(17) 0.5257(6) 1.1211(3) 0.0642(19) Uani 1 1 d . .
H47 H 1.0986 0.5754 1.1078 0.077 Uiso 1 1 calc R U
C48 C 0.95225(16) 0.4371(5) 1.0264(2) 0.0582(17) Uani 1 1 d . .
H48 H 0.9361 0.4410 0.9933 0.070 Uiso 1 1 calc R U
C49 C 0.98609(16) 0.4362(5) 1.0462(2) 0.0595(17) Uani 1 1 d . .
H49 H 0.9924 0.4390 1.0261 0.071 Uiso 1 1 calc R U
C50 C 1.01083(15) 0.4311(5) 1.0955(2) 0.0480(15) Uani 1 1 d . .
C51 C 1.00010(15) 0.4267(5) 1.1238(2) 0.0559(16) Uani 1 1 d . .
H51 H 1.0161 0.4251 1.1569 0.067 Uiso 1 1 calc R U
C52 C 0.96605(16) 0.4247(5) 1.1040(2) 0.0595(17) Uani 1 1 d . .
H52 H 0.9594 0.4182 1.1235 0.071 Uiso 1 1 calc R U
N1 N 0.82104(14) 0.3928(5) 1.3189(2) 0.0758(17) Uani 1 1 d . .
N2 N 0.78780(13) 0.5872(6) 1.2597(2) 0.0762(18) Uani 1 1 d . .
N3 N 0.74376(13) 0.5183(6) 0.9565(2) 0.0737(17) Uani 1 1 d . .
N4 N 0.77162(14) 0.3471(6) 0.9325(2) 0.0795(18) Uani 1 1 d . .
N5 N 0.99822(14) 1.0320(4) 1.07772(19) 0.0591(14) Uani 1 1 d . .
N6 N 0.92967(13) 1.0234(4) 1.03559(18) 0.0572(14) Uani 1 1 d . .
N7 N 1.11507(14) 0.4740(4) 1.16298(19) 0.0538(13) Uani 1 1 d . .
N8 N 0.83873(12) 0.4598(4) 0.99721(19) 0.0556(14) Uani 1 1 d . .
N9 N 0.85232(12) 0.6593(5) 1.27714(18) 0.0578(14) Uani 1 1 d . .
N10 N 0.87431(11) 0.7385(4) 1.24601(17) 0.0483(12) Uani 1 1 d . .
N11 N 0.81275(11) 0.6298(5) 1.02210(17) 0.0536(13) Uani 1 1 d . .
N12 N 0.84828(11) 0.7248(4) 1.08905(17) 0.0464(12) Uani 1 1 d . .
N13 N 0.94274(11) 0.8337(4) 1.10221(15) 0.0391(11) Uani 1 1 d . .
N14 N 0.91764(11) 0.7719(4) 1.13093(15) 0.0418(11) Uani 1 1 d . .
N15 N 0.98846(11) 0.8394(4) 1.35795(16) 0.0403(11) Uani 1 1 d . .
N16 N 0.94445(11) 0.7784(4) 1.28824(16) 0.0441(12) Uani 1 1 d . .
Pd1 Pd 0.83677(2) 0.52898(5) 1.29856(2) 0.05596(16) Uani 1 1 d . .
Pd2 Pd 0.79177(2) 0.49124(4) 0.97710(2) 0.05584(17) Uani 1 1 d . .
Pd3 Pd 0.97082(2) 0.93138(4) 1.09022(2) 0.04113(14) Uani 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'
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'
H H 0.0000 0.0000 '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
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 N1 112.7(7) . .
C4 C3 H3A 109.1 . .
N1 C3 H3A 109.1 . .
C4 C3 H3B 109.1 . .
N1 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C3 C4 N2 114.3(7) . .
C3 C4 H4A 108.7 . .
N2 C4 H4A 108.7 . .
C3 C4 H4B 108.7 . .
N2 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N3 C7 H7A 109.5 . .
N3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 N3 120.4(9) . .
C10 C9 H9A 107.2 . .
N3 C9 H9A 107.2 . .
C10 C9 H9B 107.2 . .
N3 C9 H9B 107.2 . .
H9A C9 H9B 106.9 . .
C9 C10 N4 116.3(8) . .
C9 C10 H10A 108.2 . .
N4 C10 H10A 108.2 . .
C9 C10 H10B 108.2 . .
N4 C10 H10B 108.2 . .
H10A C10 H10B 107.4 . .
N4 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N5 C13 H13A 109.5 . .
N5 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N5 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N5 C14 H14A 109.5 . .
N5 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N5 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 N5 119.5(7) . .
C16 C15 H15A 107.4 . .
N5 C15 H15A 107.4 . .
C16 C15 H15B 107.4 . .
N5 C15 H15B 107.4 . .
H15A C15 H15B 107.0 . .
C15 C16 N6 121.1(8) . .
C15 C16 H16A 107.1 . .
N6 C16 H16A 107.1 . .
C15 C16 H16B 107.1 . .
N6 C16 H16B 107.1 . .
H16A C16 H16B 106.8 . .
N6 C17 H17A 109.5 . .
N6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N6 C18 H18A 109.5 . .
N6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N9 C19 N10 110.7(6) . .
N9 C19 H19 124.7 . .
N10 C19 H19 124.7 . .
C21 C20 N10 105.3(6) . .
C21 C20 H20 127.3 . .
N10 C20 H20 127.3 . .
C20 C21 N9 111.0(6) . .
C20 C21 H21 124.5 . .
N9 C21 H21 124.5 . .
N11 C22 N12 111.2(6) . .
N11 C22 H22 124.4 . .
N12 C22 H22 124.4 . .
C24 C23 N12 105.3(6) . .
C24 C23 H23 127.3 . .
N12 C23 H23 127.3 . .
C23 C24 N11 109.9(6) . .
C23 C24 H24 125.0 . .
N11 C24 H24 125.0 . .
N13 C25 N14 111.8(5) . .
N13 C25 H25 124.1 . .
N14 C25 H25 124.1 . .
C27 C26 N14 108.1(5) . .
C27 C26 H26 126.0 . .
N14 C26 H26 126.0 . .
C26 C27 N13 106.0(5) . .
C26 C27 H27 127.0 . .
N13 C27 H27 127.0 . .
C30 C28 N16 105.0(5) . .
C30 C28 H28 127.5 . .
N16 C28 H28 127.5 . .
N15 C29 N16 108.2(5) . .
N15 C29 H29 125.9 . .
N16 C29 H29 125.9 . .
N15 C30 C28 110.2(5) . .
N15 C30 H30 124.9 . .
C28 C30 H30 124.9 . .
C32 C31 C36 119.0(5) . .
C32 C31 N10 119.5(5) . .
C36 C31 N10 121.4(5) . .
C33 C32 C31 120.3(6) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C34 121.9(6) . .
C32 C33 N12 118.6(5) . .
C34 C33 N12 119.5(5) . .
C35 C34 C33 119.3(5) . .
C35 C34 N14 117.1(5) . .
C33 C34 N14 123.5(5) . .
C34 C35 C36 119.2(5) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C31 C36 C35 120.2(6) . .
C31 C36 N16 121.6(5) . .
C35 C36 N16 118.1(5) . .
N8 C37 C38 121.5(6) . .
N8 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
C39 C38 C37 120.7(6) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C38 C39 C40 117.2(6) . .
C38 C39 C42 122.7(6) . .
C40 C39 C42 120.0(6) . .
C41 C40 C39 119.9(6) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
N8 C41 C40 122.7(6) . .
N8 C41 H41 118.6 . .
C40 C41 H41 118.6 . .
C48 C42 C52 119.8(6) . .
C48 C42 C39 122.2(6) . .
C52 C42 C39 118.0(6) . .
N7 C43 C44 124.4(6) . .
N7 C43 H43 117.8 . .
C44 C43 H43 117.8 . .
C43 C44 C45 119.5(6) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C46 C45 C44 115.8(6) . .
C46 C45 C50 122.5(6) . .
C44 C45 C50 121.6(6) . .
C45 C46 C47 120.6(6) . .
C45 C46 H46 119.7 . .
C47 C46 H46 119.7 . .
N7 C47 C46 122.1(6) . .
N7 C47 H47 118.9 . .
C46 C47 H47 118.9 . .
C42 C48 C49 121.0(6) . .
C42 C48 H48 119.5 . .
C49 C48 H48 119.5 . .
C48 C49 C50 121.0(6) . .
C48 C49 H49 119.5 . .
C50 C49 H49 119.5 . .
C51 C50 C49 117.1(6) . .
C51 C50 C45 121.1(6) . .
C49 C50 C45 121.5(6) . .
C50 C51 C52 122.0(6) . .
C50 C51 H51 119.0 . .
C52 C51 H51 119.0 . .
C42 C52 C51 119.0(6) . .
C42 C52 H52 120.5 . .
C51 C52 H52 120.5 . .
C3 N1 C2 106.7(7) . .
C3 N1 C1 111.3(7) . .
C2 N1 C1 112.8(7) . .
C3 N1 Pd1 104.5(4) . .
C2 N1 Pd1 110.5(5) . .
C1 N1 Pd1 110.5(5) . .
C5 N2 C6 108.0(7) . .
C5 N2 C4 112.3(7) . .
C6 N2 C4 106.9(7) . .
C5 N2 Pd1 113.2(5) . .
C6 N2 Pd1 111.7(5) . .
C4 N2 Pd1 104.7(5) . .
C7 N3 C8 106.8(6) . .
C7 N3 C9 111.3(8) . .
C8 N3 C9 110.6(8) . .
C7 N3 Pd2 111.2(4) . .
C8 N3 Pd2 111.9(4) . .
C9 N3 Pd2 105.1(5) . .
C10 N4 C11 110.4(8) . .
C10 N4 C12 106.6(8) . .
C11 N4 C12 107.3(7) . .
C10 N4 Pd2 106.9(5) . .
C11 N4 Pd2 112.5(5) . .
C12 N4 Pd2 113.0(5) . .
C15 N5 C13 108.3(6) . .
C15 N5 C14 113.0(6) . .
C13 N5 C14 107.2(6) . .
C15 N5 Pd3 105.6(5) . .
C13 N5 Pd3 112.0(4) . .
C14 N5 Pd3 110.8(4) . .
C16 N6 C17 109.9(8) . .
C16 N6 C18 107.2(8) . .
C17 N6 C18 107.4(7) . .
C16 N6 Pd3 107.1(5) . .
C17 N6 Pd3 113.1(5) . .
C18 N6 Pd3 112.0(4) . .
C43 N7 C47 117.3(6) . .
C43 N7 Pd1 122.4(5) . 2_757
C47 N7 Pd1 119.0(4) . 2_757
C41 N8 C37 118.1(5) . .
C41 N8 Pd2 121.7(5) . .
C37 N8 Pd2 119.4(4) . .
C19 N9 C21 105.5(5) . .
C19 N9 Pd1 124.0(5) . .
C21 N9 Pd1 129.2(4) . .
C19 N10 C20 107.5(5) . .
C19 N10 C31 123.5(5) . .
C20 N10 C31 128.9(5) . .
C22 N11 C24 105.7(5) . .
C22 N11 Pd2 125.1(5) . .
C24 N11 Pd2 127.2(4) . .
C22 N12 C23 107.8(5) . .
C22 N12 C33 124.5(5) . .
C23 N12 C33 127.6(5) . .
C25 N13 C27 107.6(5) . .
C25 N13 Pd3 127.9(4) . .
C27 N13 Pd3 124.4(4) . .
C25 N14 C26 106.5(5) . .
C25 N14 C34 126.8(5) . .
C26 N14 C34 126.6(5) . .
C29 N15 C30 107.5(5) . .
C29 N15 Pd3 127.0(4) . 2_757
C30 N15 Pd3 125.4(4) . 2_757
C29 N16 C28 109.1(5) . .
C29 N16 C36 124.4(5) . .
C28 N16 C36 126.3(5) . .
N7 Pd1 N9 84.9(2) 2_757 .
N7 Pd1 N2 179.3(3) 2_757 .
N9 Pd1 N2 94.6(2) . .
N7 Pd1 N1 94.5(2) 2_757 .
N9 Pd1 N1 178.1(2) . .
N2 Pd1 N1 85.9(2) . .
N8 Pd2 N11 85.96(19) . .
N8 Pd2 N3 178.4(2) . .
N11 Pd2 N3 95.3(2) . .
N8 Pd2 N4 92.7(2) . .
N11 Pd2 N4 178.4(2) . .
N3 Pd2 N4 86.0(2) . .
N15 Pd3 N13 88.08(17) 2_757 .
N15 Pd3 N5 93.0(2) 2_757 .
N13 Pd3 N5 178.76(19) . .
N15 Pd3 N6 177.83(19) 2_757 .
N13 Pd3 N6 93.13(19) . .
N5 Pd3 N6 85.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.516(10) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.535(9) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.394(11) .
C3 N1 1.481(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N2 1.481(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N2 1.467(10) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 N2 1.493(9) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N3 1.463(9) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N3 1.451(9) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.366(12) .
C9 N3 1.473(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N4 1.462(10) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N4 1.476(9) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N4 1.500(10) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N5 1.466(8) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N5 1.524(8) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.359(10) .
C15 N5 1.448(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N6 1.375(10) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N6 1.469(9) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N6 1.475(9) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N9 1.301(7) .
C19 N10 1.337(7) .
C19 H19 0.9300 .
C20 C21 1.322(8) .
C20 N10 1.364(7) .
C20 H20 0.9300 .
C21 N9 1.357(8) .
C21 H21 0.9300 .
C22 N11 1.308(7) .
C22 N12 1.351(7) .
C22 H22 0.9300 .
C23 C24 1.361(8) .
C23 N12 1.373(7) .
C23 H23 0.9300 .
C24 N11 1.382(7) .
C24 H24 0.9300 .
C25 N13 1.292(6) .
C25 N14 1.312(6) .
C25 H25 0.9300 .
C26 C27 1.354(8) .
C26 N14 1.358(7) .
C26 H26 0.9300 .
C27 N13 1.374(7) .
C27 H27 0.9300 .
C28 C30 1.363(8) .
C28 N16 1.380(7) .
C28 H28 0.9300 .
C29 N15 1.348(7) .
C29 N16 1.353(7) .
C29 H29 0.9300 .
C30 N15 1.351(7) .
C30 H30 0.9300 .
C31 C32 1.385(8) .
C31 C36 1.395(7) .
C31 N10 1.434(7) .
C32 C33 1.354(8) .
C32 H32 0.9300 .
C33 C34 1.378(7) .
C33 N12 1.444(7) .
C34 C35 1.386(7) .
C34 N14 1.432(6) .
C35 C36 1.403(7) .
C35 H35 0.9300 .
C36 N16 1.435(7) .
C37 N8 1.342(8) .
C37 C38 1.396(8) .
C37 H37 0.9300 .
C38 C39 1.349(8) .
C38 H38 0.9300 .
C39 C40 1.395(8) .
C39 C42 1.491(8) .
C40 C41 1.372(8) .
C40 H40 0.9300 .
C41 N8 1.325(7) .
C41 H41 0.9300 .
C42 C48 1.359(8) .
C42 C52 1.385(8) .
C43 N7 1.318(8) .
C43 C44 1.346(8) .
C43 H43 0.9300 .
C44 C45 1.428(8) .
C44 H44 0.9300 .
C45 C46 1.359(8) .
C45 C50 1.450(8) .
C46 C47 1.392(8) .
C46 H46 0.9300 .
C47 N7 1.341(8) .
C47 H47 0.9300 .
C48 C49 1.386(8) .
C48 H48 0.9300 .
C49 C50 1.391(8) .
C49 H49 0.9300 .
C50 C51 1.387(8) .
C51 C52 1.395(8) .
C51 H51 0.9300 .
C52 H52 0.9300 .
N1 Pd1 2.071(5) .
N2 Pd1 2.062(5) .
N3 Pd2 2.069(5) .
N4 Pd2 2.080(6) .
N5 Pd3 2.039(5) .
N6 Pd3 2.061(5) .
N7 Pd1 2.019(5) 2_757
N8 Pd2 2.033(5) .
N9 Pd1 2.037(5) .
N11 Pd2 2.037(5) .
N13 Pd3 2.036(4) .
N15 Pd3 2.021(4) 2_757
Pd1 N7 2.019(5) 2_757
Pd3 N15 2.021(4) 2_757
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_4
N1 C3 C4 N2 -49.9(12) .
N3 C9 C10 N4 -28(2) .
N5 C15 C16 N6 -9(2) .
N10 C20 C21 N9 0.7(8) .
N12 C23 C24 N11 0.1(7) .
N14 C26 C27 N13 0.4(7) .
N16 C28 C30 N15 0.7(7) .
C36 C31 C32 C33 2.1(9) .
N10 C31 C32 C33 179.3(5) .
C31 C32 C33 C34 -1.2(9) .
C31 C32 C33 N12 176.9(5) .
C32 C33 C34 C35 -1.2(9) .
N12 C33 C34 C35 -179.3(5) .
C32 C33 C34 N14 177.7(5) .
N12 C33 C34 N14 -0.4(8) .
C33 C34 C35 C36 2.7(8) .
N14 C34 C35 C36 -176.3(5) .
C32 C31 C36 C35 -0.6(9) .
N10 C31 C36 C35 -177.7(5) .
C32 C31 C36 N16 -176.6(5) .
N10 C31 C36 N16 6.3(9) .
C34 C35 C36 C31 -1.8(9) .
C34 C35 C36 N16 174.3(5) .
N8 C37 C38 C39 2.0(10) .
C37 C38 C39 C40 -0.2(9) .
C37 C38 C39 C42 176.2(6) .
C38 C39 C40 C41 -0.7(9) .
C42 C39 C40 C41 -177.2(6) .
C39 C40 C41 N8 -0.3(10) .
C38 C39 C42 C48 147.7(6) .
C40 C39 C42 C48 -36.0(8) .
C38 C39 C42 C52 -33.3(9) .
C40 C39 C42 C52 143.0(6) .
N7 C43 C44 C45 -0.6(10) .
C43 C44 C45 C46 3.9(9) .
C43 C44 C45 C50 -174.9(6) .
C44 C45 C46 C47 -5.8(9) .
C50 C45 C46 C47 173.0(6) .
C45 C46 C47 N7 4.7(10) .
C52 C42 C48 C49 -1.2(9) .
C39 C42 C48 C49 177.7(6) .
C42 C48 C49 C50 -0.3(10) .
C48 C49 C50 C51 0.2(9) .
C48 C49 C50 C45 -173.6(5) .
C46 C45 C50 C51 -142.1(6) .
C44 C45 C50 C51 36.7(8) .
C46 C45 C50 C49 31.4(9) .
C44 C45 C50 C49 -149.8(6) .
C49 C50 C51 C52 1.5(9) .
C45 C50 C51 C52 175.3(5) .
C48 C42 C52 C51 2.8(9) .
C39 C42 C52 C51 -176.2(5) .
C50 C51 C52 C42 -3.0(9) .
C4 C3 N1 C2 154.0(9) .
C4 C3 N1 C1 -82.4(9) .
C4 C3 N1 Pd1 36.9(9) .
C3 C4 N2 C5 -89.4(10) .
C3 C4 N2 C6 152.4(9) .
C3 C4 N2 Pd1 33.8(9) .
C10 C9 N3 C7 -101.2(13) .
C10 C9 N3 C8 140.3(13) .
C10 C9 N3 Pd2 19.3(15) .
C9 C10 N4 C11 -102.0(13) .
C9 C10 N4 C12 141.7(12) .
C9 C10 N4 Pd2 20.6(15) .
C16 C15 N5 C13 130.8(12) .
C16 C15 N5 C14 -110.7(13) .
C16 C15 N5 Pd3 10.6(14) .
C15 C16 N6 C17 125.8(14) .
C15 C16 N6 C18 -117.8(14) .
C15 C16 N6 Pd3 2.6(17) .
C44 C43 N7 C47 -0.9(9) .
C44 C43 N7 Pd1 165.7(5) 2_757
C46 C47 N7 C43 -1.0(9) .
C46 C47 N7 Pd1 -168.2(5) 2_757
C40 C41 N8 C37 2.0(9) .
C40 C41 N8 Pd2 171.3(5) .
C38 C37 N8 C41 -2.8(9) .
C38 C37 N8 Pd2 -172.4(5) .
N10 C19 N9 C21 0.7(7) .
N10 C19 N9 Pd1 -167.0(4) .
C20 C21 N9 C19 -0.9(8) .
C20 C21 N9 Pd1 165.9(5) .
N9 C19 N10 C20 -0.2(7) .
N9 C19 N10 C31 176.3(5) .
C21 C20 N10 C19 -0.3(7) .
C21 C20 N10 C31 -176.5(6) .
C32 C31 N10 C19 56.5(8) .
C36 C31 N10 C19 -126.4(6) .
C32 C31 N10 C20 -127.8(7) .
C36 C31 N10 C20 49.3(9) .
N12 C22 N11 C24 0.4(7) .
N12 C22 N11 Pd2 165.2(4) .
C23 C24 N11 C22 -0.3(7) .
C23 C24 N11 Pd2 -164.7(4) .
N11 C22 N12 C23 -0.3(7) .
N11 C22 N12 C33 -175.9(5) .
C24 C23 N12 C22 0.1(6) .
C24 C23 N12 C33 175.5(5) .
C32 C33 N12 C22 -62.4(8) .
C34 C33 N12 C22 115.8(6) .
C32 C33 N12 C23 122.9(6) .
C34 C33 N12 C23 -58.9(8) .
N14 C25 N13 C27 -1.0(6) .
N14 C25 N13 Pd3 -177.5(3) .
C26 C27 N13 C25 0.3(6) .
C26 C27 N13 Pd3 177.0(4) .
N13 C25 N14 C26 1.2(6) .
N13 C25 N14 C34 178.3(5) .
C27 C26 N14 C25 -1.0(7) .
C27 C26 N14 C34 -178.0(5) .
C35 C34 N14 C25 -52.9(8) .
C33 C34 N14 C25 128.2(6) .
C35 C34 N14 C26 123.6(6) .
C33 C34 N14 C26 -55.3(8) .
N16 C29 N15 C30 0.0(6) .
N16 C29 N15 Pd3 176.4(3) 2_757
C28 C30 N15 C29 -0.5(7) .
C28 C30 N15 Pd3 -176.9(4) 2_757
N15 C29 N16 C28 0.4(6) .
N15 C29 N16 C36 -175.3(5) .
C30 C28 N16 C29 -0.6(6) .
C30 C28 N16 C36 175.0(5) .
C31 C36 N16 C29 -132.0(6) .
C35 C36 N16 C29 52.0(8) .
C31 C36 N16 C28 53.1(8) .
C35 C36 N16 C28 -123.0(6) .
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 0.012 0.063 0.026 6894 3165 ' '
