#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:01 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180035 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/29/7032990.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_7032990
loop_
_publ_author_name
'Noh, Tae Hwan'
'Hong, Woosik'
'Lee, Haeri'
'Jung, Ok-Sang'
_publ_section_title
;
 Indistinguishability and distinguishability between amide and ester
 moieties in the construction and properties of M6L8 octahedral nanocages.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              787
_journal_page_last               794
_journal_paper_doi               10.1039/c4dt02408g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C300 H204 N24 O54 Pd6 S6'
_chemical_formula_weight         5839.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   28.3724(11)
_cell_length_b                   28.3724(11)
_cell_length_c                   59.4801(18)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.30
_cell_volume                     41466(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze 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  0.1453
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            216733
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         0.90
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         4.208
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         19130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2398
_reflns_number_gt                10671
_reflns_number_total             19130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02408g1.cif
_cod_data_source_block           979457
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032990--7032992.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7032990
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.685259(14) 0.661760(14) 0.044931(6) 0.03901(13) Uani 1 1 d .
S1 S 1.15657(7) 0.83160(7) 0.00186(3) 0.0828(5) Uani 1 1 d .
O1 O 0.44744(13) 0.64477(14) 0.00384(6) 0.0593(9) Uani 1 1 d .
O2 O 0.48385(15) 0.73478(16) 0.00078(8) 0.0781(13) Uani 1 1 d .
O3 O 0.44933(14) 0.43320(15) 0.07939(6) 0.0660(10) Uani 1 1 d .
O4 O 0.48099(17) 0.4336(2) 0.11380(8) 0.120(2) Uani 1 1 d .
O5 O 0.68776(17) 0.68039(16) 0.16187(6) 0.0730(11) Uani 1 1 d .
O6 O 0.6310(2) 0.59351(17) 0.16605(7) 0.1036(17) Uani 1 1 d .
O7 O 0.68764(18) 0.88642(16) 0.09175(7) 0.0744(12) Uani 1 1 d .
O8 O 0.6406(2) 0.89772(19) 0.06467(7) 0.0908(15) Uani 1 1 d .
O9 O 1.12274(14) 0.78675(14) -0.01382(6) 0.0635(10) Uani 1 1 d .
N1 N 0.64782(16) 0.65696(17) 0.01492(6) 0.0487(10) Uani 1 1 d .
N2 N 0.65170(18) 0.57899(17) 0.04444(6) 0.0517(10) Uani 1 1 d .
N3 N 0.73196(16) 0.66666(16) 0.07167(6) 0.0451(9) Uani 1 1 d .
N4 N 0.72800(15) 0.74481(14) 0.04267(7) 0.0437(9) Uani 1 1 d .
C1 C 0.6745(2) 0.6550(3) -0.00299(9) 0.0694(18) Uani 1 1 d .
H1A H 0.7080 0.6558 -0.0009 0.083 Uiso 1 1 calc R
C2 C 0.6540(3) 0.6518(3) -0.02581(10) 0.094(3) Uani 1 1 d .
H2A H 0.6739 0.6507 -0.0384 0.113 Uiso 1 1 calc R
C3 C 0.6070(3) 0.6506(4) -0.02850(10) 0.095(2) Uani 1 1 d .
H3A H 0.5935 0.6491 -0.0432 0.114 Uiso 1 1 calc R
C4 C 0.5772(2) 0.6513(2) -0.00998(9) 0.0613(14) Uani 1 1 d .
C5 C 0.5265(2) 0.6485(2) -0.01289(9) 0.0607(14) Uani 1 1 d .
H5A H 0.5110 0.6447 -0.0274 0.073 Uiso 1 1 calc R
C6 C 0.50025(19) 0.6515(2) 0.00600(9) 0.0548(13) Uani 1 1 d .
C7 C 0.52118(19) 0.6573(2) 0.02763(9) 0.0502(12) Uani 1 1 d .
H7A H 0.5022 0.6605 0.0402 0.060 Uiso 1 1 calc R
C8 C 0.57066(17) 0.65850(18) 0.03057(8) 0.0403(10) Uani 1 1 d .
H8A H 0.5852 0.6613 0.0452 0.048 Uiso 1 1 calc R
C9 C 0.59817(18) 0.6555(2) 0.01186(8) 0.0474(12) Uani 1 1 d .
C10 C 0.4450(2) 0.6899(2) 0.00137(10) 0.0572(14) Uani 1 1 d .
C11 C 0.38562(17) 0.6761(2) 0.00049(9) 0.0484(12) Uani 1 1 d .
C12 C 0.34168(18) 0.62224(18) -0.00003(8) 0.0433(11) Uani 1 1 d .
H12 H 0.3478 0.5923 -0.0007 0.052 Uiso 1 1 calc R
C13 C 0.6789(3) 0.5603(3) 0.03479(12) 0.089(2) Uani 1 1 d .
H13A H 0.7139 0.5859 0.0292 0.107 Uiso 1 1 calc R
C14 C 0.6619(3) 0.5062(2) 0.03185(14) 0.105(3) Uani 1 1 d .
H14A H 0.6833 0.4954 0.0233 0.126 Uiso 1 1 calc R
C15 C 0.6148(3) 0.4686(2) 0.04112(14) 0.099(3) Uani 1 1 d .
H15A H 0.6034 0.4310 0.0401 0.119 Uiso 1 1 calc R
C16 C 0.5829(2) 0.4862(2) 0.05239(9) 0.0630(15) Uani 1 1 d .
C17 C 0.5319(2) 0.4492(2) 0.06237(10) 0.0709(16) Uani 1 1 d .
H17A H 0.5189 0.4112 0.0624 0.085 Uiso 1 1 calc R
C18 C 0.5024(2) 0.4693(2) 0.07182(9) 0.0540(13) Uani 1 1 d .
C19 C 0.5209(2) 0.5242(2) 0.07396(9) 0.0557(13) Uani 1 1 d .
H19A H 0.4999 0.5367 0.0817 0.067 Uiso 1 1 calc R
C20 C 0.57057(19) 0.5607(2) 0.06467(8) 0.0482(12) Uani 1 1 d .
H20A H 0.5834 0.5986 0.0656 0.058 Uiso 1 1 calc R
C21 C 0.60257(19) 0.5421(2) 0.05377(8) 0.0475(12) Uani 1 1 d .
C22 C 0.4449(2) 0.4207(3) 0.10110(11) 0.0709(17) Uani 1 1 d .
C23 C 0.7764(2) 0.6692(3) 0.06620(9) 0.0738(18) Uani 1 1 d .
H23A H 0.7835 0.6680 0.0507 0.089 Uiso 1 1 calc R
C24 C 0.8145(3) 0.6736(4) 0.08123(12) 0.122(3) Uani 1 1 d .
H24A H 0.8467 0.6749 0.0759 0.146 Uiso 1 1 calc R
C25 C 0.8074(3) 0.6762(5) 0.10360(13) 0.147(4) Uani 1 1 d .
H25A H 0.8334 0.6781 0.1142 0.176 Uiso 1 1 calc R
C26 C 0.7586(3) 0.6759(3) 0.11073(9) 0.0772(19) Uani 1 1 d .
C27 C 0.7452(3) 0.6758(3) 0.13375(9) 0.089(2) Uani 1 1 d .
H27A H 0.7693 0.6776 0.1452 0.107 Uiso 1 1 calc R
C28 C 0.6975(2) 0.6732(2) 0.13909(8) 0.0537(14) Uani 1 1 d .
C29 C 0.6607(2) 0.6650(2) 0.12342(8) 0.0514(12) Uani 1 1 d .
H29A H 0.6268 0.6613 0.1278 0.062 Uiso 1 1 calc R
C30 C 0.67068(18) 0.66171(19) 0.10067(7) 0.0443(11) Uani 1 1 d .
H30A H 0.6438 0.6555 0.0897 0.053 Uiso 1 1 calc R
C31 C 0.7199(2) 0.6676(2) 0.09423(8) 0.0530(13) Uani 1 1 d .
C32 C 0.6529(2) 0.6387(2) 0.17307(10) 0.0659(16) Uani 1 1 d .
C33 C 0.7662(3) 0.7628(2) 0.02758(11) 0.0799(19) Uani 1 1 d .
H33A H 0.7713 0.7375 0.0189 0.096 Uiso 1 1 calc R
C34 C 0.8006(3) 0.8193(3) 0.02376(13) 0.100(3) Uani 1 1 d .
H34A H 0.8295 0.8321 0.0132 0.120 Uiso 1 1 calc R
C35 C 0.7913(3) 0.8542(3) 0.03537(14) 0.105(3) Uani 1 1 d .
H35A H 0.8129 0.8921 0.0325 0.126 Uiso 1 1 calc R
C36 C 0.7511(3) 0.8364(3) 0.05136(11) 0.0731(17) Uani 1 1 d .
C37 C 0.7392(3) 0.8724(2) 0.06399(10) 0.0699(16) Uani 1 1 d .
H37A H 0.7608 0.9107 0.0622 0.084 Uiso 1 1 calc R
C38 C 0.6970(3) 0.8510(3) 0.07829(10) 0.0717(18) Uani 1 1 d .
C39 C 0.6619(2) 0.7956(2) 0.08059(9) 0.0587(14) Uani 1 1 d .
H39A H 0.6318 0.7818 0.0906 0.070 Uiso 1 1 calc R
C40 C 0.67206(19) 0.7615(2) 0.06784(8) 0.0482(12) Uani 1 1 d .
H40A H 0.6471 0.7235 0.0685 0.058 Uiso 1 1 calc R
C41 C 0.7167(2) 0.7798(2) 0.05412(8) 0.0527(13) Uani 1 1 d .
C42 C 0.6585(3) 0.9057(2) 0.08364(9) 0.0646(16) Uani 1 1 d .
C43 C 0.6507(2) 0.9416(2) 0.10022(9) 0.0562(13) Uani 1 1 d .
C44 C 0.6692(2) 0.9483(2) 0.12205(10) 0.0608(14) Uani 1 1 d .
H44A H 0.6893 0.9317 0.1269 0.073 Uiso 1 1 calc R
C45 C 0.6586(2) 0.9790(2) 0.13668(8) 0.0577(14) Uani 1 1 d .
C46 C 0.6309(2) 1.0040(2) 0.12978(9) 0.0615(14) Uani 1 1 d .
H46A H 0.6247 1.0262 0.1399 0.074 Uiso 1 1 calc R
C47 C 0.6115(2) 0.9968(2) 0.10774(9) 0.0554(13) Uani 1 1 d .
C48 C 0.6222(2) 0.9661(2) 0.09320(8) 0.0526(13) Uani 1 1 d .
H48A H 0.6097 0.9617 0.0781 0.063 Uiso 1 1 calc R
C50 C 1.1846(3) 0.8083(3) 0.02024(12) 0.104(3) Uani 1 1 d .
H50A H 1.1562 0.7810 0.0300 0.125 Uiso 1 1 calc R
H50B H 1.2114 0.8385 0.0295 0.125 Uiso 1 1 calc R
H50C H 1.2027 0.7917 0.0121 0.125 Uiso 1 1 calc R
C51 C 1.2109(4) 0.8793(3) -0.01122(19) 0.149(4) Uani 1 1 d .
H51A H 1.1996 0.8968 -0.0226 0.179 Uiso 1 1 calc R
H51B H 1.2302 0.8629 -0.0185 0.179 Uiso 1 1 calc R
H51C H 1.2350 0.9066 -0.0003 0.179 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'
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'
S S 0.1246 0.1234 '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
N3 Pd1 N4 88.96(16) . .
N3 Pd1 N2 90.18(16) . .
N4 Pd1 N2 171.47(15) . .
N3 Pd1 N1 170.84(14) . .
N4 Pd1 N1 90.48(17) . .
N2 Pd1 N1 89.02(17) . .
O9 S1 C51 110.3(4) . .
O9 S1 C50 107.7(3) . .
C51 S1 C50 101.5(5) . .
C10 O1 C6 116.2(4) . .
C22 O3 C18 115.5(4) . .
C32 O5 C28 118.6(4) . .
C42 O7 C38 118.6(4) . .
C1 N1 C9 118.8(4) . .
C1 N1 Pd1 114.6(3) . .
C9 N1 Pd1 126.6(3) . .
C13 N2 C21 117.4(5) . .
C13 N2 Pd1 117.0(4) . .
C21 N2 Pd1 125.5(3) . .
C23 N3 C31 119.6(4) . .
C23 N3 Pd1 113.5(3) . .
C31 N3 Pd1 126.9(3) . .
C33 N4 C41 120.8(4) . .
C33 N4 Pd1 113.3(3) . .
C41 N4 Pd1 125.8(3) . .
N1 C1 C2 122.2(5) . .
N1 C1 H1A 118.9 . .
C2 C1 H1A 118.9 . .
C3 C2 C1 118.5(5) . .
C3 C2 H2A 120.8 . .
C1 C2 H2A 120.8 . .
C2 C3 C4 120.9(6) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C3 C4 C9 119.7(5) . .
C3 C4 C5 120.7(5) . .
C9 C4 C5 119.6(5) . .
C6 C5 C4 117.7(5) . .
C6 C5 H5A 121.1 . .
C4 C5 H5A 121.1 . .
C5 C6 C7 123.5(4) . .
C5 C6 O1 119.1(5) . .
C7 C6 O1 117.3(5) . .
C6 C7 C8 118.8(5) . .
C6 C7 H7A 120.6 . .
C8 C7 H7A 120.6 . .
C9 C8 C7 119.2(4) . .
C9 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
C8 C9 N1 118.9(4) . .
C8 C9 C4 121.2(4) . .
N1 C9 C4 119.9(4) . .
O2 C10 O1 124.5(5) . .
O2 C10 C11 125.6(5) . .
O1 C10 C11 109.8(4) . .
C12 C11 C12 121.7(4) 2_665 .
C12 C11 C10 115.4(4) 2_665 .
C12 C11 C10 122.9(4) . .
C11 C12 C11 118.2(4) 3_565 .
C11 C12 H12 120.9 3_565 .
C11 C12 H12 120.9 . .
N2 C13 C14 125.3(6) . .
N2 C13 H13A 117.3 . .
C14 C13 H13A 117.3 . .
C15 C14 C13 119.3(6) . .
C15 C14 H14A 120.4 . .
C13 C14 H14A 120.4 . .
C14 C15 C16 118.6(5) . .
C14 C15 H15A 120.7 . .
C16 C15 H15A 120.7 . .
C21 C16 C15 118.0(5) . .
C21 C16 C17 119.5(5) . .
C15 C16 C17 122.5(5) . .
C18 C17 C16 118.7(6) . .
C18 C17 H17A 120.6 . .
C16 C17 H17A 120.6 . .
C17 C18 C19 123.3(5) . .
C17 C18 O3 119.3(5) . .
C19 C18 O3 117.4(5) . .
C18 C19 C20 118.8(5) . .
C18 C19 H19A 120.6 . .
C20 C19 H19A 120.6 . .
C19 C20 C21 120.5(5) . .
C19 C20 H20A 119.7 . .
C21 C20 H20A 119.7 . .
N2 C21 C16 121.2(4) . .
N2 C21 C20 119.8(5) . .
C16 C21 C20 119.0(4) . .
O4 C22 O3 126.2(5) . .
O4 C22 C47 123.8(6) . 3_565
O3 C22 C47 110.0(5) . 3_565
N3 C23 C24 123.9(6) . .
N3 C23 H23A 118.0 . .
C24 C23 H23A 118.0 . .
C25 C24 C23 121.3(6) . .
C25 C24 H24A 119.4 . .
C23 C24 H24A 119.4 . .
C24 C25 C26 117.2(6) . .
C24 C25 H25A 121.4 . .
C26 C25 H25A 121.4 . .
C31 C26 C27 119.1(5) . .
C31 C26 C25 117.6(5) . .
C27 C26 C25 122.6(6) . .
C28 C27 C26 119.1(6) . .
C28 C27 H27A 120.5 . .
C26 C27 H27A 120.5 . .
C29 C28 C27 121.4(5) . .
C29 C28 O5 120.1(5) . .
C27 C28 O5 118.5(5) . .
C28 C29 C30 121.5(5) . .
C28 C29 H29A 119.3 . .
C30 C29 H29A 119.3 . .
C31 C30 C29 119.4(4) . .
C31 C30 H30A 120.3 . .
C29 C30 H30A 120.3 . .
C30 C31 N3 120.8(4) . .
C30 C31 C26 119.2(4) . .
N3 C31 C26 120.0(5) . .
O6 C32 O5 124.0(6) . .
O6 C32 C45 124.0(5) . 14_455
O5 C32 C45 111.9(5) . 14_455
N4 C33 C34 121.4(5) . .
N4 C33 H33A 119.3 . .
C34 C33 H33A 119.3 . .
C35 C34 C33 118.5(6) . .
C35 C34 H34A 120.8 . .
C33 C34 H34A 120.8 . .
C34 C35 C36 121.4(7) . .
C34 C35 H35A 119.3 . .
C36 C35 H35A 119.3 . .
C35 C36 C41 118.3(5) . .
C35 C36 C37 123.2(6) . .
C41 C36 C37 118.3(6) . .
C38 C37 C36 118.9(6) . .
C38 C37 H37A 120.6 . .
C36 C37 H37A 120.6 . .
C37 C38 C39 123.4(5) . .
C37 C38 O7 118.7(6) . .
C39 C38 O7 117.8(6) . .
C40 C39 C38 117.4(5) . .
C40 C39 H39A 121.3 . .
C38 C39 H39A 121.3 . .
C39 C40 C41 122.9(5) . .
C39 C40 H40A 118.5 . .
C41 C40 H40A 118.5 . .
N4 C41 C40 121.9(5) . .
N4 C41 C36 119.2(5) . .
C40 C41 C36 118.8(5) . .
O8 C42 O7 124.5(5) . .
O8 C42 C43 123.0(5) . .
O7 C42 C43 112.5(4) . .
C48 C43 C44 119.9(5) . .
C48 C43 C42 117.8(5) . .
C44 C43 C42 122.2(5) . .
C45 C44 C43 119.9(5) . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C46 C45 C44 120.6(5) . .
C46 C45 C32 121.4(5) . 15
C44 C45 C32 118.0(5) . 15
C45 C46 C47 119.7(5) . .
C45 C46 H46A 120.1 . .
C47 C46 H46A 120.1 . .
C48 C47 C46 119.4(5) . .
C48 C47 C22 123.0(5) . 2_665
C46 C47 C22 117.6(5) . 2_665
C47 C48 C43 120.5(5) . .
C47 C48 H48A 119.8 . .
C43 C48 H48A 119.8 . .
S1 C50 H50A 109.5 . .
S1 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
S1 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
S1 C51 H51A 109.5 . .
S1 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
S1 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N3 2.030(4) .
Pd1 N4 2.045(4) .
Pd1 N2 2.046(4) .
Pd1 N1 2.047(4) .
S1 O9 1.480(3) .
S1 C51 1.651(9) .
S1 C50 1.671(7) .
O1 C10 1.325(6) .
O1 C6 1.419(5) .
O2 C10 1.197(6) .
O3 C22 1.328(7) .
O3 C18 1.405(6) .
O4 C22 1.175(7) .
O5 C32 1.284(6) .
O5 C28 1.418(6) .
O6 C32 1.187(6) .
O7 C42 1.291(6) .
O7 C38 1.411(6) .
O8 C42 1.212(6) .
N1 C1 1.323(6) .
N1 C9 1.400(6) .
N2 C13 1.273(7) .
N2 C21 1.374(6) .
N3 C23 1.269(6) .
N3 C31 1.388(6) .
N4 C33 1.300(7) .
N4 C41 1.368(6) .
C1 C2 1.461(8) .
C1 H1A 0.9500 .
C2 C3 1.326(8) .
C2 H2A 0.9500 .
C3 C4 1.395(7) .
C3 H3A 0.9500 .
C4 C9 1.409(7) .
C4 C5 1.412(7) .
C5 C6 1.373(7) .
C5 H5A 0.9500 .
C6 C7 1.392(7) .
C7 C8 1.398(6) .
C7 H7A 0.9500 .
C8 C9 1.387(6) .
C8 H8A 0.9500 .
C10 C11 1.528(6) .
C11 C12 1.356(6) 2_665
C11 C12 1.409(6) .
C12 C11 1.356(6) 3_565
C12 H12 0.9500 .
C13 C14 1.370(8) .
C13 H13A 0.9500 .
C14 C15 1.342(8) .
C14 H14A 0.9500 .
C15 C16 1.402(7) .
C15 H15A 0.9500 .
C16 C21 1.398(7) .
C16 C17 1.425(7) .
C17 C18 1.349(8) .
C17 H17A 0.9500 .
C18 C19 1.377(7) .
C19 C20 1.380(6) .
C19 H19A 0.9500 .
C20 C21 1.415(6) .
C20 H20A 0.9500 .
C22 C47 1.518(7) 3_565
C23 C24 1.359(8) .
C23 H23A 0.9500 .
C24 C25 1.353(10) .
C24 H24A 0.9500 .
C25 C26 1.443(9) .
C25 H25A 0.9500 .
C26 C31 1.402(7) .
C26 C27 1.421(8) .
C27 C28 1.355(8) .
C27 H27A 0.9500 .
C28 C29 1.332(7) .
C29 C30 1.395(6) .
C29 H29A 0.9500 .
C30 C31 1.376(7) .
C30 H30A 0.9500 .
C32 C45 1.510(7) 14_455
C33 C34 1.418(8) .
C33 H33A 0.9500 .
C34 C35 1.337(9) .
C34 H34A 0.9500 .
C35 C36 1.372(9) .
C35 H35A 0.9500 .
C36 C41 1.412(8) .
C36 C37 1.437(8) .
C37 C38 1.340(8) .
C37 H37A 0.9500 .
C38 C39 1.384(8) .
C39 C40 1.369(7) .
C39 H39A 0.9500 .
C40 C41 1.371(7) .
C40 H40A 0.9500 .
C42 C43 1.512(7) .
C43 C48 1.368(7) .
C43 C44 1.378(7) .
C44 C45 1.366(7) .
C44 H44A 0.9500 .
C45 C46 1.360(7) .
C45 C32 1.510(7) 15
C46 C47 1.396(7) .
C46 H46A 0.9500 .
C47 C48 1.365(7) .
C47 C22 1.518(7) 2_665
C48 H48A 0.9500 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
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 -0.022 -0.035 -0.002 26035 10461 ' '
