#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:10:34 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/51/4345168.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_4345168
loop_
_publ_author_name
'Vogel, Anastasia'
'Dechert, Sebastian'
'Brückner, Christian'
'Meyer, Franc'
_publ_section_title
;
 Reaching across the Divide: How Monometalation of One Binding Pocket
 Affects the Empty Binding Pocket in a Siamese-Twin Porphyrin Palladium
 Complex.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2221
_journal_page_last               2232
_journal_paper_doi               10.1021/acs.inorgchem.6b02916
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C92 H80 N8 Pd2'
_chemical_formula_sum            'C92 H80 N8 Pd2'
_chemical_formula_weight         1510.44
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 127.407(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.2667(10)
_cell_length_b                   11.9903(5)
_cell_length_c                   25.8605(7)
_cell_measurement_reflns_used    48565
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.699
_cell_measurement_theta_min      1.454
_cell_volume                     8686.4(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.699
_diffrn_reflns_theta_min         1.454
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_correction_T_min  0.7679
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.220
_platon_squeeze_details
;
TITL anhe19    C 2/c        R = 0.12
CELL   35.2440   12.0040   25.8750     90.00    127.41     90.00
SPGR C2/c
# Solvent Accessible Volume =    2089.9
# Electrons Found in S.A.V. =     532.1
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.952 0.206 0.326 !       6.63 eA-3
C102 0.707 0.343 0.484 !       3.75 eA-3
C103 0.642 0.141 0.415 !       3.61 eA-3
C104 0.996 0.359 0.178 !       3.43 eA-3
C105 0.670 0.193 0.451 !       3.00 eA-3
C106 0.405 0.158 0.165 !       2.98 eA-3
C107 0.035 0.231 0.210 !       2.71 eA-3
C108 0.648 0.268 0.406 !       2.24 eA-3
C109 0.500 0.141 0.249 !       2.17 eA-3
C110 0.366 0.235 0.101 !       2.16 eA-3
C111 0.500 0.047 0.249 !       1.86 eA-3
C112 0.530 0.217 0.271 !       1.41 eA-3
C113 0.265 0.143 0.010 !       1.33 eA-3
C114 0.060 0.285 0.265 !       1.25 eA-3
Q115 0.060 0.113 0.242 !       1.15 eA-3
C116 0.468 0.018 0.204 !       1.06 eA-3
Q117 0.584 0.409 0.272 !       0.95 eA-3
Q118 0.546 0.390 0.264 !       0.84 eA-3
Q119 0.476 0.456 0.177 !       0.82 eA-3
Q120 0.453 0.466 0.195 !       0.78 eA-3
Q121 0.631 0.266 0.226 !       0.75 eA-3
C122 1.000 0.234 0.253 !       0.74 eA-3
Q123 0.563 0.468 0.395 !       0.73 eA-3
Q124 0.437 0.298 0.224 !       0.72 eA-3
Q125 0.090 0.019 0.280 !       0.72 eA-3
Q126 0.579 0.360 0.202 !       0.72 eA-3
Q127 0.955 0.371 0.468 !       0.66 eA-3
Q128 0.727 0.497 0.304 !       0.66 eA-3
Q129 0.550 0.454 0.344 !       0.65 eA-3
Q130 0.618 0.372 0.243 !       0.64 eA-3
Q131 0.882 0.128 0.757 !       0.64 eA-3
Q132 0.586 0.279 0.188 !       0.64 eA-3
Q133 0.061 0.029 0.049 !       0.63 eA-3
Q134 0.783 0.442 0.384 !       0.63 eA-3
Q135 0.703 0.183 0.267 !       0.63 eA-3
Q136 0.449 0.484 0.139 !       0.63 eA-3
Q137 0.841 0.013 0.194 !       0.63 eA-3
Q138 0.184 0.131 0.407 !       0.62 eA-3
Q139 0.174 0.094 0.353 !       0.61 eA-3
Q140 0.750 0.494 0.280 !       0.61 eA-3
Q141 0.890 0.072 0.765 !       0.60 eA-3
Q142 0.502 0.230 0.443 !       0.60 eA-3
Q143 0.133 0.341 0.395 !       0.60 eA-3
Q144 0.206 0.202 0.352 !       0.59 eA-3
Q145 0.819 0.217 0.070 !       0.59 eA-3
Q146 0.574 0.452 0.235 !       0.59 eA-3
Q147 0.508 0.374 0.305 !       0.58 eA-3
Q148 0.461 0.171 0.056 !       0.56 eA-3
Q149 0.561 0.344 0.163 !       0.56 eA-3
C150 0.041 0.231 0.324 !       0.55 eA-3
Q151 0.824 0.458 0.360 !       0.54 eA-3
Q152 0.521 0.350 0.124 !       0.54 eA-3
Q153 0.512 0.280 0.109 !       0.54 eA-3
Q154 0.483 0.154 0.073 !       0.53 eA-3
Q155 0.454 0.188 0.069 !       0.53 eA-3
Q156 0.397 0.158 0.320 !       0.53 eA-3
Q157 0.993 0.312 0.467 !       0.53 eA-3
Q158 0.134 0.174 0.117 !       0.53 eA-3
Q159 0.750 0.441 0.271 !       0.53 eA-3
Q160 0.932 0.389 0.486 !       0.53 eA-3
Q161 0.507 0.204 0.077 !       0.52 eA-3
Q162 0.360 0.464 0.138 !       0.52 eA-3
Q163 0.328 0.411 0.198 !       0.52 eA-3
Q164 0.282 0.189 0.178 !       0.51 eA-3
Q165 0.640 0.473 0.372 !       0.51 eA-3
Q166 0.357 0.346 0.249 !       0.51 eA-3
Q167 0.514 0.448 0.216 !       0.51 eA-3
Q168 0.129 0.034 0.374 !       0.51 eA-3
Q169 0.499 0.404 0.161 !       0.51 eA-3
Q170 0.646 0.160 0.923 !       0.51 eA-3
Q171 0.601 0.204 0.206 !       0.51 eA-3
Q172 0.403 0.482 0.163 !       0.51 eA-3
Q173 0.570 0.062 0.475 !       0.50 eA-3
;
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1113P)²+14.2261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6490
_reflns_number_total             8211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02916_si_002.cif
_cod_data_source_block           anhe19_sq-4Pd2
_cod_depositor_comments
'Adding full bibliography for 4345167--4345168.cif.'
_cod_database_code               4345168
_shelx_shelxl_version_number     2014/7
_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   0.803
_shelx_estimated_absorpt_t_max   0.906
_platon_squeeze_void_probe_radius 1.20
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
Pd1 Pd 0.56385(2) 0.45670(3) 0.27127(2) 0.04379(15) Uani 1 1 d . .
N1 N 0.53938(13) 0.4856(3) 0.32398(18) 0.0396(8) Uani 1 1 d . .
N2 N 0.50270(13) 0.4205(3) 0.30974(18) 0.0392(8) Uani 1 1 d . .
N3 N 0.62884(13) 0.5136(3) 0.34703(19) 0.0423(9) Uani 1 1 d . .
N4 N 0.59153(12) 0.3989(3) 0.22717(17) 0.0365(8) Uani 1 1 d . .
C1 C 0.55374(15) 0.4364(4) 0.4186(2) 0.0359(9) Uani 1 1 d . .
C2 C 0.57035(15) 0.4989(4) 0.3901(2) 0.0377(9) Uani 1 1 d . .
C3 C 0.51097(15) 0.3890(4) 0.3661(2) 0.0373(9) Uani 1 1 d . .
C4 C 0.57569(16) 0.4258(4) 0.4897(2) 0.0421(11) Uani 1 1 d . .
C5 C 0.5571(2) 0.4852(5) 0.5149(2) 0.0527(13) Uani 1 1 d . .
H5 H 0.5311 0.5344 0.4876 0.063 Uiso 1 1 calc R U
C6 C 0.5759(2) 0.4740(5) 0.5800(3) 0.0637(15) Uani 1 1 d . .
H6 H 0.5631 0.5162 0.5971 0.076 Uiso 1 1 calc R U
C7 C 0.6125(2) 0.4032(6) 0.6187(3) 0.0677(18) Uani 1 1 d . .
H7 H 0.6248 0.3946 0.6629 0.081 Uiso 1 1 calc R U
C8 C 0.6321(2) 0.3437(6) 0.5951(3) 0.0645(16) Uani 1 1 d . .
H8 H 0.6582 0.2950 0.6230 0.077 Uiso 1 1 calc R U
C9 C 0.61345(18) 0.3550(5) 0.5294(2) 0.0527(13) Uani 1 1 d . .
H9 H 0.6269 0.3139 0.5127 0.063 Uiso 1 1 calc R U
C10 C 0.61089(16) 0.5736(4) 0.4193(2) 0.0400(10) Uani 1 1 d . .
C11 C 0.62609(17) 0.6301(4) 0.4806(2) 0.0457(11) Uani 1 1 d . .
C12 C 0.5972(2) 0.7123(5) 0.4788(3) 0.0597(14) Uani 1 1 d . .
H12 H 0.5681 0.7337 0.4387 0.072 Uiso 1 1 calc R U
C13 C 0.6121(3) 0.7630(6) 0.5377(4) 0.078(2) Uani 1 1 d . .
H13 H 0.5931 0.8201 0.5370 0.094 Uiso 1 1 calc R U
C14 C 0.6531(3) 0.7313(7) 0.5952(4) 0.080(2) Uani 1 1 d . .
H14 H 0.6628 0.7672 0.6342 0.096 Uiso 1 1 calc R U
C15 C 0.6806(2) 0.6483(7) 0.5975(3) 0.074(2) Uani 1 1 d . .
H15 H 0.7086 0.6242 0.6382 0.088 Uiso 1 1 calc R U
C16 C 0.6673(2) 0.5984(5) 0.5392(3) 0.0580(14) Uani 1 1 d . .
H16 H 0.6870 0.5426 0.5406 0.070 Uiso 1 1 calc R U
C17 C 0.63489(17) 0.5873(4) 0.3935(2) 0.0438(10) Uani 1 1 d . .
C18 C 0.67127(16) 0.6694(4) 0.4093(2) 0.0435(10) Uani 1 1 d . .
C19 C 0.68799(17) 0.6400(4) 0.3758(2) 0.0461(11) Uani 1 1 d . .
C20 C 0.66321(16) 0.5365(4) 0.3395(2) 0.0434(10) Uani 1 1 d . .
C21 C 0.6819(2) 0.7757(5) 0.4467(3) 0.0573(14) Uani 1 1 d . .
H21A H 0.7132 0.8049 0.4610 0.069 Uiso 1 1 calc R U
H21B H 0.6843 0.7596 0.4861 0.069 Uiso 1 1 calc R U
C22 C 0.6437(3) 0.8645(6) 0.4061(4) 0.085(2) Uani 1 1 d . .
H22A H 0.6435 0.8863 0.3695 0.127 Uiso 1 1 calc R U
H22B H 0.6506 0.9299 0.4334 0.127 Uiso 1 1 calc R U
H22C H 0.6123 0.8343 0.3896 0.127 Uiso 1 1 calc R U
C23 C 0.71956(19) 0.7081(5) 0.3676(3) 0.0530(13) Uani 1 1 d . .
H23A H 0.7457 0.6608 0.3758 0.064 Uiso 1 1 calc R U
H23B H 0.7340 0.7695 0.3998 0.064 Uiso 1 1 calc R U
C24 C 0.6911(2) 0.7571(6) 0.2984(3) 0.0741(19) Uani 1 1 d . .
H24A H 0.6755 0.6965 0.2665 0.111 Uiso 1 1 calc R U
H24B H 0.7128 0.7973 0.2933 0.111 Uiso 1 1 calc R U
H24C H 0.6668 0.8086 0.2915 0.111 Uiso 1 1 calc R U
C25 C 0.67268(15) 0.4660(4) 0.3056(2) 0.0398(10) Uani 1 1 d . .
C26 C 0.72116(17) 0.4681(4) 0.3214(2) 0.0469(11) Uani 1 1 d . .
C27 C 0.72614(19) 0.4822(5) 0.2724(3) 0.0516(12) Uani 1 1 d . .
H27 H 0.6988 0.4962 0.2290 0.062 Uiso 1 1 calc R U
C28 C 0.7718(2) 0.4757(5) 0.2869(3) 0.0595(14) Uani 1 1 d . .
H28 H 0.7751 0.4861 0.2534 0.071 Uiso 1 1 calc R U
C29 C 0.8116(2) 0.4543(5) 0.3498(4) 0.0652(16) Uani 1 1 d . .
H29 H 0.8421 0.4484 0.3594 0.078 Uiso 1 1 calc R U
C30 C 0.8069(2) 0.4414(6) 0.3994(3) 0.0695(17) Uani 1 1 d . .
H30 H 0.8344 0.4279 0.4427 0.083 Uiso 1 1 calc R U
C31 C 0.76212(18) 0.4484(5) 0.3855(3) 0.0585(14) Uani 1 1 d . .
H31 H 0.7592 0.4397 0.4194 0.070 Uiso 1 1 calc R U
C32 C 0.63972(15) 0.3870(4) 0.2604(2) 0.0395(10) Uani 1 1 d . .
C33 C 0.64865(16) 0.2823(4) 0.2400(2) 0.0428(10) Uani 1 1 d . .
C34 C 0.60590(16) 0.2352(4) 0.1935(2) 0.0408(10) Uani 1 1 d . .
C35 C 0.56880(15) 0.3112(4) 0.1820(2) 0.0384(9) Uani 1 1 d . .
C36 C 0.69633(18) 0.2254(5) 0.2715(3) 0.0530(12) Uani 1 1 d . .
H36A H 0.7198 0.2807 0.2783 0.064 Uiso 1 1 calc R U
H36B H 0.6929 0.1669 0.2419 0.064 Uiso 1 1 calc R U
C37 C 0.7153(2) 0.1719(6) 0.3374(3) 0.0696(17) Uani 1 1 d . .
H37A H 0.7240 0.2307 0.3692 0.104 Uiso 1 1 calc R U
H37B H 0.7436 0.1267 0.3529 0.104 Uiso 1 1 calc R U
H37C H 0.6905 0.1244 0.3321 0.104 Uiso 1 1 calc R U
C38 C 0.59807(18) 0.1204(4) 0.1658(2) 0.0476(11) Uani 1 1 d . .
H38A H 0.6269 0.0974 0.1704 0.057 Uiso 1 1 calc R U
H38B H 0.5712 0.1228 0.1187 0.057 Uiso 1 1 calc R U
C39 C 0.5874(3) 0.0340(5) 0.1977(4) 0.0725(17) Uani 1 1 d . .
H39A H 0.6138 0.0313 0.2444 0.109 Uiso 1 1 calc R U
H39B H 0.5838 -0.0391 0.1782 0.109 Uiso 1 1 calc R U
H39C H 0.5578 0.0538 0.1911 0.109 Uiso 1 1 calc R U
C40 C 0.52049(15) 0.3105(4) 0.1338(2) 0.0359(9) Uani 1 1 d . .
C41 C 0.49609(16) 0.2290(4) 0.0788(2) 0.0421(10) Uani 1 1 d . .
C42 C 0.50111(19) 0.2335(5) 0.0296(2) 0.0519(12) Uani 1 1 d . .
H42 H 0.5213 0.2878 0.0309 0.062 Uiso 1 1 calc R U
C43 C 0.4762(2) 0.1574(6) -0.0219(3) 0.0695(19) Uani 1 1 d . .
H43 H 0.4789 0.1604 -0.0563 0.083 Uiso 1 1 calc R U
C44 C 0.4475(2) 0.0769(6) -0.0223(3) 0.0704(19) Uani 1 1 d . .
H44 H 0.4311 0.0240 -0.0567 0.085 Uiso 1 1 calc R U
C45 C 0.4428(2) 0.0735(5) 0.0247(4) 0.0705(19) Uani 1 1 d . .
H45 H 0.4230 0.0183 0.0237 0.085 Uiso 1 1 calc R U
C46 C 0.46646(18) 0.1498(5) 0.0757(3) 0.0548(13) Uani 1 1 d . .
H46 H 0.4622 0.1473 0.1086 0.066 Uiso 1 1 calc R U
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'
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
N4 Pd1 N3 90.61(15) . .
N4 Pd1 N2 89.79(15) . 2_655
N3 Pd1 N2 172.31(16) . 2_655
N4 Pd1 N1 169.00(15) . .
N3 Pd1 N1 89.19(15) . .
N2 Pd1 N1 91.88(15) 2_655 .
N2 N1 C2 108.1(4) . .
N2 N1 Pd1 116.2(3) . .
C2 N1 Pd1 121.0(3) . .
C3 N2 N1 108.8(3) . .
C3 N2 Pd1 121.9(3) . 2_655
N1 N2 Pd1 118.1(3) . 2_655
C20 N3 C17 108.0(4) . .
C20 N3 Pd1 120.7(3) . .
C17 N3 Pd1 122.4(3) . .
C32 N4 C35 108.0(4) . .
C32 N4 Pd1 121.5(3) . .
C35 N4 Pd1 119.9(3) . .
C3 C1 C2 104.7(4) . .
C3 C1 C4 127.2(4) . .
C2 C1 C4 128.1(4) . .
N1 C2 C1 108.9(4) . .
N1 C2 C10 120.5(4) . .
C1 C2 C10 130.5(4) . .
N2 C3 C1 109.5(4) . .
N2 C3 C40 121.1(4) . 2_655
C1 C3 C40 129.3(4) . 2_655
C5 C4 C9 119.5(5) . .
C5 C4 C1 119.8(4) . .
C9 C4 C1 120.8(5) . .
C4 C5 C6 120.7(6) . .
C7 C6 C5 119.9(6) . .
C6 C7 C8 120.7(5) . .
C7 C8 C9 119.8(6) . .
C4 C9 C8 119.4(6) . .
C17 C10 C2 121.7(4) . .
C17 C10 C11 122.3(4) . .
C2 C10 C11 115.9(4) . .
C16 C11 C12 119.5(5) . .
C16 C11 C10 120.4(5) . .
C12 C11 C10 120.1(5) . .
C11 C12 C13 118.8(6) . .
C14 C13 C12 120.9(7) . .
C13 C14 C15 120.6(6) . .
C14 C15 C16 119.6(7) . .
C11 C16 C15 120.4(6) . .
C10 C17 N3 121.7(4) . .
C10 C17 C18 129.8(5) . .
N3 C17 C18 108.4(4) . .
C19 C18 C17 107.1(4) . .
C19 C18 C21 126.4(4) . .
C17 C18 C21 125.8(4) . .
C18 C19 C20 107.6(4) . .
C18 C19 C23 126.7(5) . .
C20 C19 C23 124.9(5) . .
N3 C20 C25 122.6(4) . .
N3 C20 C19 108.2(4) . .
C25 C20 C19 129.1(4) . .
C18 C21 C22 112.2(5) . .
C19 C23 C24 110.9(4) . .
C20 C25 C32 122.6(4) . .
C20 C25 C26 119.2(4) . .
C32 C25 C26 118.1(4) . .
C27 C26 C31 119.1(5) . .
C27 C26 C25 120.6(4) . .
C31 C26 C25 120.2(5) . .
C26 C27 C28 120.2(5) . .
C29 C28 C27 120.1(6) . .
C28 C29 C30 120.1(5) . .
C31 C30 C29 120.2(6) . .
C30 C31 C26 120.4(6) . .
N4 C32 C25 122.6(4) . .
N4 C32 C33 108.6(4) . .
C25 C32 C33 128.8(4) . .
C34 C33 C32 108.0(4) . .
C34 C33 C36 124.3(5) . .
C32 C33 C36 127.0(4) . .
C33 C34 C35 107.2(4) . .
C33 C34 C38 126.2(4) . .
C35 C34 C38 126.2(4) . .
C40 C35 N4 121.8(4) . .
C40 C35 C34 130.0(4) . .
N4 C35 C34 107.9(4) . .
C33 C36 C37 112.2(4) . .
C34 C38 C39 113.9(5) . .
C35 C40 C3 121.4(4) . 2_655
C35 C40 C41 123.3(4) . .
C3 C40 C41 115.2(4) 2_655 .
C46 C41 C42 119.2(5) . .
C46 C41 C40 119.0(4) . .
C42 C41 C40 121.8(5) . .
C41 C42 C43 119.5(6) . .
C44 C43 C42 119.5(6) . .
C45 C44 C43 120.7(5) . .
C44 C45 C46 120.8(6) . .
C41 C46 C45 120.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N4 2.022(4) .
Pd1 N3 2.025(4) .
Pd1 N2 2.028(4) 2_655
Pd1 N1 2.038(4) .
N1 N2 1.356(5) .
N1 C2 1.369(5) .
N2 C3 1.354(6) .
N2 Pd1 2.028(4) 2_655
N3 C20 1.367(6) .
N3 C17 1.399(6) .
N4 C32 1.368(6) .
N4 C35 1.405(6) .
C1 C3 1.398(6) .
C1 C2 1.405(6) .
C1 C4 1.504(6) .
C2 C10 1.451(6) .
C3 C40 1.457(6) 2_655
C4 C5 1.371(8) .
C4 C9 1.374(7) .
C5 C6 1.390(7) .
C6 C7 1.348(10) .
C7 C8 1.368(10) .
C8 C9 1.407(8) .
C10 C17 1.369(7) .
C10 C11 1.491(7) .
C11 C16 1.369(8) .
C11 C12 1.398(8) .
C12 C13 1.413(9) .
C13 C14 1.353(11) .
C14 C15 1.366(11) .
C15 C16 1.412(8) .
C17 C18 1.464(7) .
C18 C19 1.359(7) .
C18 C21 1.502(7) .
C19 C20 1.479(7) .
C19 C23 1.496(7) .
C20 C25 1.398(7) .
C21 C22 1.529(10) .
C23 C24 1.540(8) .
C25 C32 1.401(7) .
C25 C26 1.497(6) .
C26 C27 1.392(7) .
C26 C31 1.408(7) .
C27 C28 1.416(7) .
C28 C29 1.381(9) .
C29 C30 1.395(10) .
C30 C31 1.394(8) .
C32 C33 1.469(7) .
C33 C34 1.355(7) .
C33 C36 1.514(6) .
C34 C35 1.469(6) .
C34 C38 1.498(7) .
C35 C40 1.370(6) .
C36 C37 1.542(8) .
C38 C39 1.507(9) .
C40 C3 1.457(6) 2_655
C40 C41 1.493(6) .
C41 C46 1.378(7) .
C41 C42 1.389(7) .
C42 C43 1.398(8) .
C43 C44 1.394(10) .
C44 C45 1.326(11) .
C45 C46 1.390(8) .
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 0.253 0.250 0.003 1046 266 ' '
2 0.244 -0.250 0.494 1046 266 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 2 3.091
4 0 4 6.191
