#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:16:01 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/06/7040666.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_7040666
loop_
_publ_author_name
'Lee, Haeri'
'Choi, Eunkyung'
'Noh, Tae Hwan'
'Jung, Ok-Sang'
_publ_section_title
;
 Recyclable scavengers for photo-cyclopropanation via an in situ
 crystallization process.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18476
_journal_page_last               18483
_journal_paper_doi               10.1039/c6dt02604d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C126 H120 N12 O24 Pd3, 6(N O3), 10(C2 H6 S O), 12(H2 O)'
_chemical_formula_sum            'C146 H204 N18 O64 Pd3 S10'
_chemical_formula_weight         3875.06
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-17 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.571(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8830(7)
_cell_length_b                   36.7927(7)
_cell_length_c                   24.3223(6)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.27
_cell_volume                     18864.0(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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 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  0.0468
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            158036
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.107
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.380
_exptl_transmission_factor_max   0.004
_exptl_transmission_factor_min   0.001
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.992
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         19568
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0644
_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)+(0.1099P)²+43.1087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14715
_reflns_number_total             19568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02604d2.cif
_cod_data_source_block           1453027
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 

 Adding full bibliography for 7040665--7040670.cif.
;
_cod_database_code               7040666
_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   0.762
_shelx_estimated_absorpt_t_max   0.839
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.26815(2) 0.35650(2) 0.86177(2) 0.03622(11) Uani 1 1 d . . . . .
Pd2 Pd 0.5000 0.03763(2) 0.7500 0.03117(12) Uani 1 2 d S T P . .
S1 S 0.89183(6) 0.42114(3) 0.57736(6) 0.0512(3) Uani 1 1 d . . . . .
S2 S 0.88930(9) 0.30913(6) 0.82992(9) 0.0776(8) Uani 0.841(5) 1 d . . P A 1
S2' S 0.9104(6) 0.3296(4) 0.8730(5) 0.090(5) Uani 0.159(5) 1 d . . P A 2
S3 S 0.94817(12) 0.20595(7) 0.80720(11) 0.0954(7) Uani 0.821(3) 1 d . . P B 1
S3' S 0.9726(6) 0.1792(3) 0.8429(5) 0.0954(7) Uani 0.179(3) 1 d . . P B 2
S4 S 0.45543(7) 0.05812(4) 0.52679(7) 0.0608(5) Uani 0.939(3) 1 d D . P C 1
S4' S 0.4270(8) 0.0503(4) 0.4886(10) 0.0608(5) Uani 0.061(3) 1 d D . P C 2
S5 S 0.56971(15) 0.48914(9) 0.39771(15) 0.1472(11) Uani 1 1 d . . . . .
O1 O 0.32148(13) 0.24190(7) 0.75064(12) 0.0396(7) Uani 1 1 d . . . . .
O2 O 0.32416(17) 0.29853(8) 0.71805(16) 0.0606(10) Uani 1 1 d . . . . .
O3 O 0.52389(14) 0.16201(7) 0.65502(13) 0.0411(7) Uani 1 1 d . . . . .
O4 O 0.43950(15) 0.14534(7) 0.68451(16) 0.0498(8) Uani 1 1 d . . . . .
O5 O 0.49453(14) 0.32937(8) 0.63016(16) 0.0545(9) Uani 1 1 d . . . . .
O6 O 0.56715(16) 0.28813(8) 0.62193(16) 0.0587(9) Uani 1 1 d . . . . .
O7 O 0.50406(16) 0.22197(9) 0.98913(18) 0.0627(10) Uani 1 1 d . . . . .
O8 O 0.55411(17) 0.16907(9) 0.98878(18) 0.0654(10) Uani 1 1 d . . . . .
O9 O 0.72330(15) 0.17543(8) 0.88988(14) 0.0501(8) Uani 1 1 d . . . . .
O10 O 0.77370(17) 0.22726(9) 0.88289(17) 0.0594(9) Uani 1 1 d . . . . .
O11 O 0.68863(17) 0.33815(8) 0.94331(14) 0.0550(8) Uani 1 1 d . . . . .
O12 O 0.6241(2) 0.33723(9) 1.00042(17) 0.0729(11) Uani 1 1 d . . . . .
O13 O 0.2543(3) 0.18431(13) 0.8484(2) 0.113(2) Uani 1 1 d . . . . .
O14 O 0.3264(3) 0.14632(14) 0.8877(3) 0.1006(16) Uani 1 1 d . . . . .
O15 O 0.2963(3) 0.15001(18) 0.7972(3) 0.132(2) Uani 1 1 d . . . . .
O16 O 0.77696(19) 0.47952(11) 0.92974(18) 0.0723(11) Uani 1 1 d . . . . .
O17 O 0.7671(2) 0.51758(12) 0.9939(3) 0.1009(16) Uani 1 1 d . . . . .
O18 O 0.7308(2) 0.46372(13) 0.99275(18) 0.0937(15) Uani 1 1 d . . . . .
O19 O 0.4584(6) 0.5732(4) 0.2667(6) 0.267(5) Uani 1 1 d D U . . .
O20 O 0.4697(8) 0.6154(5) 0.2339(7) 0.181(6) Uani 0.5 1 d D U P . .
O21 O 1.0651(6) 0.4192(3) 0.7616(8) 0.139(4) Uani 0.466(8) 1 d D . P D 1
O21' O 1.0189(4) 0.4452(2) 0.7508(8) 0.139(4) Uani 0.534(8) 1 d D . P D 2
O22 O 1.0000 0.38463(16) 0.7500 0.119(3) Uani 1 2 d DS T P D .
O23 O 0.83898(15) 0.40580(9) 0.59903(15) 0.0543(8) Uani 1 1 d . . . . .
O24 O 0.9533(2) 0.29578(17) 0.8661(3) 0.127(2) Uani 1 1 d . . . . .
O25 O 1.0189(3) 0.19580(17) 0.8287(3) 0.131(2) Uani 1 1 d . . . . .
O26 O 0.4808(2) 0.05685(12) 0.4772(3) 0.114(2) Uani 1 1 d D . . . .
O27 O 0.5267(5) 0.5031(3) 0.4287(4) 0.202(4) Uani 1 1 d . . . . .
N1 N 0.19844(16) 0.31869(9) 0.83290(16) 0.0430(8) Uani 1 1 d . . . . .
N2 N 0.54812(16) 0.03636(8) 0.68869(14) 0.0356(7) Uani 1 1 d . . . . .
N3 N 0.66935(17) 0.39693(9) 0.60395(16) 0.0408(8) Uani 1 1 d . . . . .
N4 N 0.28868(16) 0.33125(9) 0.93808(16) 0.0406(8) Uani 1 1 d . . . . .
N5 N 0.58609(16) 0.03497(8) 0.80836(14) 0.0332(7) Uani 1 1 d . . . . .
N6 N 0.75145(18) 0.38380(9) 0.71318(15) 0.0440(9) Uani 1 1 d . . . . .
N7 N 0.2915(4) 0.16053(17) 0.8434(4) 0.110(2) Uani 1 1 d . . . . .
N8 N 0.75773(19) 0.48711(12) 0.9719(2) 0.0578(11) Uani 1 1 d . . . . .
N9 N 0.5000 0.5846(2) 0.2500 0.110(2) Uani 1 2 d DS T P . .
N10 N 1.0000 0.41596(16) 0.7500 0.0709(19) Uani 1 2 d DS T P . .
C1 C 0.1391(2) 0.33010(15) 0.8320(3) 0.0654(15) Uani 1 1 d . . . . .
H1A H 0.1323 0.3553 0.8363 0.078 Uiso 1 1 calc R U . . .
C2 C 0.0894(3) 0.30727(17) 0.8253(3) 0.0765(18) Uani 1 1 d . . . . .
H2A H 0.0484 0.3163 0.8242 0.092 Uiso 1 1 calc R U . . .
C3 C 0.0992(2) 0.27031(17) 0.8199(2) 0.0655(15) Uani 1 1 d . . . . .
H3A H 0.0656 0.2535 0.8173 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1587(2) 0.25841(13) 0.8185(2) 0.0512(11) Uani 1 1 d . . . . .
H4A H 0.1657 0.2333 0.8135 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2084(2) 0.28292(11) 0.82451(18) 0.0382(9) Uani 1 1 d . . . . .
C6 C 0.2712(2) 0.27082(10) 0.81842(18) 0.0374(9) Uani 1 1 d . . . . .
H6A H 0.2923 0.2550 0.8509 0.045 Uiso 1 1 calc R U . . .
H6B H 0.2988 0.2922 0.8185 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2616(2) 0.25000(12) 0.7626(2) 0.0439(10) Uani 1 1 d . . . . .
H7A H 0.2389 0.2270 0.7649 0.053 Uiso 1 1 calc R U . . .
H7B H 0.2350 0.2646 0.7310 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3457(2) 0.26830(10) 0.72546(18) 0.0377(9) Uani 1 1 d . . . . .
C9 C 0.40034(18) 0.25559(10) 0.70468(15) 0.0303(8) Uani 1 1 d . . . . .
C10 C 0.41457(17) 0.21898(10) 0.70253(15) 0.0295(8) Uani 1 1 d . . . . .
H10A H 0.3909 0.2014 0.7166 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5554(2) 0.00307(11) 0.66798(19) 0.0439(10) Uani 1 1 d . . . . .
H11A H 0.5324 -0.0169 0.6771 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5958(3) -0.00263(13) 0.6336(2) 0.0528(12) Uani 1 1 d . . . . .
H12A H 0.6005 -0.0262 0.6194 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6287(2) 0.02603(14) 0.6206(2) 0.0539(12) Uani 1 1 d . . . . .
H13A H 0.6571 0.0226 0.5976 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6203(2) 0.05998(12) 0.64105(19) 0.0446(10) Uani 1 1 d . . . . .
H14A H 0.6432 0.0801 0.6322 0.054 Uiso 1 1 calc R U . . .
C15 C 0.57869(19) 0.06508(10) 0.67446(17) 0.0346(8) Uani 1 1 d . . . . .
C16 C 0.5663(2) 0.10266(10) 0.69263(17) 0.0369(9) Uani 1 1 d . . . . .
H16A H 0.6068 0.1144 0.7128 0.044 Uiso 1 1 calc R U . . .
H16B H 0.5390 0.1015 0.7191 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5340(2) 0.12451(10) 0.64064(18) 0.0415(10) Uani 1 1 d . . . . .
H17A H 0.5602 0.1241 0.6133 0.050 Uiso 1 1 calc R U . . .
H17B H 0.4926 0.1132 0.6219 0.050 Uiso 1 1 calc R U . . .
C18 C 0.47363(19) 0.16853(10) 0.67454(17) 0.0337(8) Uani 1 1 d . . . . .
C19 C 0.46289(17) 0.20811(10) 0.68001(15) 0.0283(7) Uani 1 1 d . . . . .
C20 C 0.49833(17) 0.23400(10) 0.65988(16) 0.0300(8) Uani 1 1 d . . . . .
H20A H 0.5324 0.2266 0.6452 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6920(2) 0.42278(12) 0.5756(2) 0.0492(11) Uani 1 1 d . . . . .
H21A H 0.7337 0.4201 0.5714 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6573(3) 0.45279(13) 0.5527(3) 0.0663(15) Uani 1 1 d . . . . .
H22A H 0.6744 0.4703 0.5322 0.080 Uiso 1 1 calc R U . . .
C23 C 0.5970(3) 0.45727(14) 0.5598(3) 0.083(2) Uani 1 1 d . . . . .
H23A H 0.5719 0.4778 0.5443 0.099 Uiso 1 1 calc R U . . .
C24 C 0.5747(3) 0.43120(14) 0.5897(3) 0.0783(19) Uani 1 1 d . . . . .
H24A H 0.5340 0.4341 0.5960 0.094 Uiso 1 1 calc R U . . .
C25 C 0.6105(2) 0.40078(11) 0.6109(2) 0.0482(11) Uani 1 1 d . . . . .
C26 C 0.5836(2) 0.37106(12) 0.6401(2) 0.0494(11) Uani 1 1 d . . . . .
H26A H 0.6149 0.3512 0.6513 0.059 Uiso 1 1 calc R U . . .
H26B H 0.5747 0.3808 0.6751 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5237(2) 0.35651(13) 0.6011(3) 0.0573(14) Uani 1 1 d . . . . .
H27A H 0.4935 0.3767 0.5877 0.069 Uiso 1 1 calc R U . . .
H27B H 0.5332 0.3453 0.5673 0.069 Uiso 1 1 calc R U . . .
C28 C 0.5203(2) 0.29652(11) 0.63651(19) 0.0401(9) Uani 1 1 d . . . . .
C29 C 0.48369(18) 0.27032(10) 0.66140(16) 0.0315(8) Uani 1 1 d . . . . .
C30 C 0.43482(18) 0.28152(10) 0.68378(17) 0.0332(8) Uani 1 1 d . . . . .
H30A H 0.4249 0.3066 0.6849 0.040 Uiso 1 1 calc R U . . .
C31 C 0.2518(2) 0.33781(13) 0.9734(2) 0.0515(12) Uani 1 1 d . . . . .
H31A H 0.2176 0.3545 0.9624 0.062 Uiso 1 1 calc R U . . .
C32 C 0.2634(3) 0.32042(16) 1.0252(2) 0.0686(16) Uani 1 1 d . . . . .
H32A H 0.2366 0.3248 1.0495 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3130(3) 0.29707(16) 1.0419(2) 0.0681(16) Uani 1 1 d . . . . .
H33A H 0.3209 0.2853 1.0779 0.082 Uiso 1 1 calc R U . . .
C34 C 0.3521(2) 0.29026(13) 1.0067(2) 0.0534(12) Uani 1 1 d . . . . .
C35 C 0.3382(2) 0.30845(11) 0.9548(2) 0.0442(10) Uani 1 1 d . . . . .
H35A H 0.3648 0.3047 0.9302 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4078(3) 0.26446(15) 1.0217(2) 0.0619(14) Uani 1 1 d . . . . .
H36A H 0.4454 0.2767 1.0150 0.074 Uiso 1 1 calc R U . . .
H36B H 0.4176 0.2584 1.0628 0.074 Uiso 1 1 calc R U . . .
C37 C 0.3956(3) 0.23020(14) 0.9878(3) 0.0742(18) Uani 1 1 d . . . . .
H37A H 0.3857 0.2364 0.9468 0.089 Uiso 1 1 calc R U . . .
H37B H 0.3578 0.2182 0.9945 0.089 Uiso 1 1 calc R U . . .
C38 C 0.4504(3) 0.20334(15) 1.0016(3) 0.080(2) Uani 1 1 d . . . . .
H38A H 0.4608 0.1962 1.0423 0.096 Uiso 1 1 calc R U . . .
H38B H 0.4393 0.1812 0.9778 0.096 Uiso 1 1 calc R U . . .
C39 C 0.5522(2) 0.20133(12) 0.9847(2) 0.0486(11) Uani 1 1 d . . . . .
C40 C 0.6042(2) 0.22420(11) 0.97260(18) 0.0404(9) Uani 1 1 d . . . . .
C41 C 0.6471(2) 0.20686(11) 0.94815(18) 0.0401(9) Uani 1 1 d . . . . .
H41A H 0.6459 0.1812 0.9438 0.048 Uiso 1 1 calc R U . . .
C42 C 0.6128(2) 0.00177(10) 0.82160(18) 0.0399(9) Uani 1 1 d . . . . .
H42A H 0.5892 -0.0194 0.8066 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6726(2) -0.00175(11) 0.8559(2) 0.0471(11) Uani 1 1 d . . . . .
H43A H 0.6903 -0.0252 0.8652 0.057 Uiso 1 1 calc R U . . .
C44 C 0.7079(2) 0.02890(12) 0.87751(19) 0.0428(10) Uani 1 1 d . . . . .
H44A H 0.7500 0.0265 0.9011 0.051 Uiso 1 1 calc R U . . .
C45 C 0.6810(2) 0.06304(11) 0.86426(17) 0.0367(9) Uani 1 1 d . . . . .
C46 C 0.6190(2) 0.06448(10) 0.82936(17) 0.0365(9) Uani 1 1 d . . . . .
H46A H 0.5995 0.0876 0.8202 0.044 Uiso 1 1 calc R U . . .
C47 C 0.7161(2) 0.09748(12) 0.8851(2) 0.0459(10) Uani 1 1 d . . . . .
H47A H 0.7577 0.0913 0.9117 0.055 Uiso 1 1 calc R U . . .
H47B H 0.6918 0.1116 0.9067 0.055 Uiso 1 1 calc R U . . .
C48 C 0.7272(2) 0.12107(12) 0.8371(2) 0.0468(10) Uani 1 1 d . . . . .
H48A H 0.7524 0.1071 0.8161 0.056 Uiso 1 1 calc R U . . .
H48B H 0.6857 0.1268 0.8101 0.056 Uiso 1 1 calc R U . . .
C49 C 0.7612(2) 0.15618(14) 0.8578(2) 0.0536(12) Uani 1 1 d . . . . .
H49A H 0.8043 0.1512 0.8827 0.064 Uiso 1 1 calc R U . . .
H49B H 0.7653 0.1710 0.8251 0.064 Uiso 1 1 calc R U . . .
C50 C 0.7345(2) 0.21059(12) 0.89930(18) 0.0418(9) Uani 1 1 d . . . . .
C51 C 0.69159(19) 0.22712(11) 0.93023(17) 0.0362(9) Uani 1 1 d . . . . .
C52 C 0.6941(2) 0.26479(11) 0.93853(17) 0.0391(9) Uani 1 1 d . . . . .
H52A H 0.7246 0.2788 0.9264 0.047 Uiso 1 1 calc R U . . .
C53 C 0.7904(3) 0.41271(16) 0.7210(2) 0.0704(16) Uani 1 1 d . . . . .
H53A H 0.8134 0.4179 0.6939 0.085 Uiso 1 1 calc R U . . .
C54 C 0.7972(4) 0.43492(19) 0.7679(3) 0.091(2) Uani 1 1 d . . . . .
H54A H 0.8230 0.4561 0.7718 0.109 Uiso 1 1 calc R U . . .
C55 C 0.7669(3) 0.42664(17) 0.8092(3) 0.0803(19) Uani 1 1 d . . . . .
H55A H 0.7724 0.4417 0.8419 0.096 Uiso 1 1 calc R U . . .
C56 C 0.7283(3) 0.39611(13) 0.8026(2) 0.0538(12) Uani 1 1 d . . . . .
C57 C 0.7223(2) 0.37603(12) 0.75301(19) 0.0457(10) Uani 1 1 d . . . . .
H57A H 0.6954 0.3553 0.7472 0.055 Uiso 1 1 calc R U . . .
C58 C 0.6920(3) 0.38515(14) 0.8450(2) 0.0573(13) Uani 1 1 d . . . . .
H58A H 0.6522 0.3994 0.8372 0.069 Uiso 1 1 calc R U . . .
H58B H 0.6803 0.3592 0.8392 0.069 Uiso 1 1 calc R U . . .
C59 C 0.7284(3) 0.39077(13) 0.9063(2) 0.0577(13) Uani 1 1 d . . . . .
H59A H 0.7690 0.3773 0.9141 0.069 Uiso 1 1 calc R U . . .
H59B H 0.7384 0.4169 0.9129 0.069 Uiso 1 1 calc R U . . .
C60 C 0.6918(3) 0.37812(12) 0.9470(2) 0.0612(14) Uani 1 1 d . . . . .
H60A H 0.7135 0.3858 0.9864 0.073 Uiso 1 1 calc R U . . .
H60B H 0.6486 0.3886 0.9363 0.073 Uiso 1 1 calc R U . . .
C61 C 0.6534(2) 0.32184(12) 0.97224(19) 0.0469(11) Uani 1 1 d . . . . .
C62 C 0.6527(2) 0.28173(11) 0.96419(17) 0.0402(9) Uani 1 1 d . . . . .
C63 C 0.6074(2) 0.26163(12) 0.98106(18) 0.0428(10) Uani 1 1 d . . . . .
H63A H 0.5785 0.2733 0.9983 0.051 Uiso 1 1 calc R U . . .
C64 C 0.8688(3) 0.41503(17) 0.5030(2) 0.0678(15) Uani 1 1 d . . . . .
H64A H 0.9018 0.4246 0.4866 0.081 Uiso 1 1 calc R U . . .
H64B H 0.8628 0.3891 0.4942 0.081 Uiso 1 1 calc R U . . .
H64C H 0.8289 0.4280 0.4867 0.081 Uiso 1 1 calc R U . . .
C65 C 0.9531(3) 0.38851(19) 0.5940(3) 0.0817(19) Uani 1 1 d . . . . .
H65A H 0.9891 0.3971 0.5808 0.098 Uiso 1 1 calc R U . . .
H65B H 0.9668 0.3848 0.6354 0.098 Uiso 1 1 calc R U . . .
H65C H 0.9376 0.3655 0.5751 0.098 Uiso 1 1 calc R U . . .
C66 C 0.8958(4) 0.3551(3) 0.8252(5) 0.164(5) Uani 1 1 d . . . . .
H66A H 0.9319 0.3644 0.8143 0.196 Uiso 1 1 d R U . A .
H66B H 0.8552 0.3648 0.8024 0.196 Uiso 0.841(5) 1 d R U P A 1
H66C H 0.9055 0.3652 0.8638 0.196 Uiso 0.841(5) 1 d R U P A 1
H66D H 0.8679 0.3731 0.8356 0.196 Uiso 0.159(5) 1 d R U P A 2
H66E H 0.8737 0.3436 0.7889 0.196 Uiso 0.159(5) 1 d R U P A 2
C67 C 0.8385(3) 0.30844(17) 0.8762(3) 0.0723(16) Uani 1 1 d . . . . .
H67A H 0.8422 0.2867 0.8981 0.087 Uiso 1 1 d R U . A .
H67B H 0.7960 0.3166 0.8553 0.087 Uiso 0.841(5) 1 d R U P A 1
H67C H 0.8556 0.3247 0.9085 0.087 Uiso 0.841(5) 1 d R U P A 1
H67D H 0.8120 0.3273 0.8867 0.087 Uiso 0.159(5) 1 d R U P A 2
H67E H 0.8155 0.2975 0.8398 0.087 Uiso 0.159(5) 1 d R U P A 2
C68 C 0.9068(5) 0.1661(3) 0.7751(5) 0.159(4) Uani 1 1 d . . . . .
H68A H 0.9250 0.1549 0.7477 0.191 Uiso 1 1 d R U . B .
H68B H 0.8611 0.1707 0.7613 0.191 Uiso 0.821(3) 1 d R U P B 1
H68C H 0.9144 0.1460 0.8025 0.191 Uiso 0.821(3) 1 d R U P B 1
H68D H 0.8712 0.1535 0.7840 0.191 Uiso 0.179(3) 1 d R U P B 2
H68E H 0.8911 0.1881 0.7530 0.191 Uiso 0.179(3) 1 d R U P B 2
C69 C 0.9243(4) 0.2050(3) 0.8727(5) 0.142(4) Uani 1 1 d . . . . .
H69A H 0.9494 0.2197 0.9034 0.170 Uiso 1 1 d R U . B .
H69B H 0.8790 0.2106 0.8642 0.170 Uiso 0.821(3) 1 d R U P B 1
H69C H 0.9323 0.1809 0.8901 0.170 Uiso 0.821(3) 1 d R U P B 1
H69D H 0.8918 0.1897 0.8818 0.170 Uiso 0.179(3) 1 d R U P B 2
H69E H 0.9039 0.2240 0.8457 0.170 Uiso 0.179(3) 1 d R U P B 2
C70 C 0.3847(3) 0.08334(14) 0.5075(3) 0.0688(15) Uani 1 1 d D . . . .
H70A H 0.3653 0.0843 0.5395 0.083 Uiso 0.939(3) 1 d R U P C 1
H70B H 0.3941 0.1081 0.4974 0.083 Uiso 0.939(3) 1 d R U P C 1
H70C H 0.3552 0.0718 0.4746 0.083 Uiso 0.939(3) 1 d R U P C 1
H70D H 0.3555 0.0701 0.5246 0.083 Uiso 0.061(3) 1 d R U P C 2
H70E H 0.4054 0.1028 0.5334 0.083 Uiso 0.061(3) 1 d R U P C 2
H70F H 0.3609 0.0939 0.4711 0.083 Uiso 0.061(3) 1 d R U P C 2
C71 C 0.4231(2) 0.01507(13) 0.5329(2) 0.0548(12) Uani 1 1 d D . . . .
H71A H 0.4054 0.0145 0.5659 0.066 Uiso 0.939(3) 1 d R U P C 1
H71B H 0.3893 0.0102 0.4980 0.066 Uiso 0.939(3) 1 d R U P C 1
H71C H 0.4562 -0.0035 0.5375 0.066 Uiso 0.939(3) 1 d R U P C 1
H71D H 0.3847 0.0180 0.5459 0.066 Uiso 0.061(3) 1 d R U P C 2
H71E H 0.4175 -0.0054 0.5062 0.066 Uiso 0.061(3) 1 d R U P C 2
H71F H 0.4594 0.0104 0.5658 0.066 Uiso 0.061(3) 1 d R U P C 2
C72 C 0.5941(5) 0.5315(2) 0.3748(3) 0.110(3) Uani 1 1 d . . . . .
H72A H 0.6244 0.5271 0.3524 0.132 Uiso 1 1 calc R U . . .
H72B H 0.5570 0.5443 0.3513 0.132 Uiso 1 1 calc R U . . .
H72C H 0.6142 0.5463 0.4082 0.132 Uiso 1 1 calc R U . . .
C73 C 0.5223(7) 0.4794(6) 0.3273(6) 0.271(10) Uani 1 1 d . . . . .
H73A H 0.5494 0.4699 0.3044 0.326 Uiso 1 1 calc R U . . .
H73B H 0.4901 0.4614 0.3291 0.326 Uiso 1 1 calc R U . . .
H73C H 0.5015 0.5018 0.3097 0.326 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'
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
N4 Pd1 N6 177.67(15) . 2_656
N4 Pd1 N3 90.03(14) . 2_656
N6 Pd1 N3 87.88(15) 2_656 2_656
N4 Pd1 N1 87.93(15) . .
N6 Pd1 N1 94.02(16) 2_656 .
N3 Pd1 N1 172.97(13) 2_656 .
N5 Pd2 N5 174.47(17) . 2_656
N5 Pd2 N2 86.90(13) . .
N5 Pd2 N2 92.97(13) 2_656 .
N5 Pd2 N2 92.97(13) . 2_656
N5 Pd2 N2 86.91(13) 2_656 2_656
N2 Pd2 N2 177.38(18) . 2_656
O23 S1 C64 106.1(2) . .
O23 S1 C65 105.8(2) . .
C64 S1 C65 98.0(3) . .
O24 S2 C66 106.2(4) . .
O24 S2 C67 105.3(3) . .
C66 S2 C67 97.7(5) . .
C66 S2' O24 115.3(10) . .
C66 S2' C67 108.0(8) . .
O24 S2' C67 102.6(7) . .
O25 S3 C68 107.2(5) . .
O25 S3 C69 101.4(5) . .
C68 S3 C69 97.9(5) . .
O25 S3' C69 117.4(9) . .
O25 S3' C68 110.1(9) . .
C69 S3' C68 95.5(8) . .
O26 S4 C71 107.0(3) . .
O26 S4 C70 107.5(3) . .
C71 S4 C70 98.8(3) . .
O26 S4' C70 121.8(11) . .
O26 S4' C71 118.5(11) . .
C70 S4' C71 104.7(9) . .
O27 S5 C73 106.2(8) . .
O27 S5 C72 98.3(5) . .
C73 S5 C72 91.2(7) . .
C8 O1 C7 115.8(3) . .
C18 O3 C17 116.7(3) . .
C28 O5 C27 116.8(3) . .
C39 O7 C38 116.7(4) . .
C50 O9 C49 117.3(3) . .
C61 O11 C60 116.5(4) . .
N9 O19 O20 47.4(8) . .
N9 O20 O20 59.3(7) . 2_655
N9 O20 O19 40.8(6) . .
O20 O20 O19 88.5(10) 2_655 .
O21' O21' N10 69.2(5) 2_756 .
C5 N1 C1 119.2(4) . .
C5 N1 Pd1 125.1(3) . .
C1 N1 Pd1 114.6(3) . .
C15 N2 C11 120.0(3) . .
C15 N2 Pd2 124.0(2) . .
C11 N2 Pd2 115.4(3) . .
C21 N3 C25 119.0(4) . .
C21 N3 Pd1 115.2(3) . 2_656
C25 N3 Pd1 125.6(3) . 2_656
C35 N4 C31 119.3(4) . .
C35 N4 Pd1 121.9(3) . .
C31 N4 Pd1 118.7(3) . .
C46 N5 C42 119.4(4) . .
C46 N5 Pd2 122.3(3) . .
C42 N5 Pd2 118.0(3) . .
C57 N6 C53 118.5(4) . .
C57 N6 Pd1 121.6(3) . 2_656
C53 N6 Pd1 119.6(3) . 2_656
O15 N7 O13 123.0(9) . .
O15 N7 O14 118.5(6) . .
O13 N7 O14 118.6(7) . .
O18 N8 O17 120.0(5) . .
O18 N8 O16 119.4(5) . .
O17 N8 O16 120.5(5) . .
O19 N9 O19 138.3(16) 2_655 .
O19 N9 O20 91.8(10) 2_655 2_655
O19 N9 O20 125.4(12) . 2_655
O19 N9 O20 125.4(12) 2_655 .
O19 N9 O20 91.8(10) . .
O20 N9 O20 61.4(15) 2_655 .
O21' N10 O21' 41.5(10) 2_756 .
O21' N10 O22 159.2(5) 2_756 .
O21' N10 O22 159.2(5) . .
O22 N10 O21 94.9(5) . 2_756
O22 N10 O21 94.9(5) . .
O21 N10 O21 170.2(11) 2_756 .
C2 C1 N1 123.0(5) . .
C2 C1 H1A 118.5 . .
N1 C1 H1A 118.5 . .
C1 C2 C3 118.8(5) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 118.8(5) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
C3 C4 C5 120.5(5) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
N1 C5 C4 119.4(4) . .
N1 C5 C6 119.6(4) . .
C4 C5 C6 120.9(4) . .
C5 C6 C7 109.2(4) . .
C5 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
C5 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
O1 C7 C6 111.5(4) . .
O1 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
O1 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
O2 C8 O1 123.8(4) . .
O2 C8 C9 123.8(4) . .
O1 C8 C9 112.4(3) . .
C10 C9 C30 120.1(3) . .
C10 C9 C8 121.7(3) . .
C30 C9 C8 118.1(3) . .
C19 C10 C9 120.2(3) . .
C19 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
N2 C11 C12 121.4(4) . .
N2 C11 H11A 119.3 . .
C12 C11 H11A 119.3 . .
C13 C12 C11 119.1(4) . .
C13 C12 H12A 120.5 . .
C11 C12 H12A 120.5 . .
C12 C13 C14 119.3(4) . .
C12 C13 H13A 120.4 . .
C14 C13 H13A 120.4 . .
C13 C14 C15 120.5(4) . .
C13 C14 H14A 119.7 . .
C15 C14 H14A 119.7 . .
N2 C15 C14 119.7(4) . .
N2 C15 C16 120.5(3) . .
C14 C15 C16 119.8(4) . .
C15 C16 C17 109.1(3) . .
C15 C16 H16A 109.9 . .
C17 C16 H16A 109.9 . .
C15 C16 H16B 109.9 . .
C17 C16 H16B 109.9 . .
H16A C16 H16B 108.3 . .
O3 C17 C16 111.8(3) . .
O3 C17 H17A 109.2 . .
C16 C17 H17A 109.2 . .
O3 C17 H17B 109.2 . .
C16 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
O4 C18 O3 124.2(4) . .
O4 C18 C19 123.8(4) . .
O3 C18 C19 112.0(3) . .
C10 C19 C20 120.0(3) . .
C10 C19 C18 118.5(3) . .
C20 C19 C18 121.4(3) . .
C29 C20 C19 119.8(3) . .
C29 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
N3 C21 C22 122.6(4) . .
N3 C21 H21A 118.7 . .
C22 C21 H21A 118.7 . .
C21 C22 C23 119.1(5) . .
C21 C22 H22A 120.4 . .
C23 C22 H22A 120.4 . .
C24 C23 C22 118.0(5) . .
C24 C23 H23A 121.0 . .
C22 C23 H23A 121.0 . .
C23 C24 C25 121.1(5) . .
C23 C24 H24A 119.4 . .
C25 C24 H24A 119.4 . .
N3 C25 C24 120.1(4) . .
N3 C25 C26 119.3(4) . .
C24 C25 C26 120.5(4) . .
C27 C26 C25 110.3(4) . .
C27 C26 H26A 109.6 . .
C25 C26 H26A 109.6 . .
C27 C26 H26B 109.6 . .
C25 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
O5 C27 C26 111.0(4) . .
O5 C27 H27A 109.4 . .
C26 C27 H27A 109.4 . .
O5 C27 H27B 109.4 . .
C26 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
O6 C28 O5 124.4(4) . .
O6 C28 C29 123.1(4) . .
O5 C28 C29 112.4(3) . .
C20 C29 C30 120.6(3) . .
C20 C29 C28 117.7(3) . .
C30 C29 C28 121.7(3) . .
C29 C30 C9 119.3(3) . .
C29 C30 H30A 120.3 . .
C9 C30 H30A 120.3 . .
N4 C31 C32 120.4(4) . .
N4 C31 H31A 119.8 . .
C32 C31 H31A 119.8 . .
C33 C32 C31 120.3(4) . .
C33 C32 H32A 119.8 . .
C31 C32 H32A 119.8 . .
C32 C33 C34 120.4(5) . .
C32 C33 H33A 119.8 . .
C34 C33 H33A 119.8 . .
C35 C34 C33 116.9(4) . .
C35 C34 C36 119.3(4) . .
C33 C34 C36 123.8(4) . .
N4 C35 C34 122.6(4) . .
N4 C35 H35A 118.7 . .
C34 C35 H35A 118.7 . .
C37 C36 C34 112.6(5) . .
C37 C36 H36A 109.1 . .
C34 C36 H36A 109.1 . .
C37 C36 H36B 109.1 . .
C34 C36 H36B 109.1 . .
H36A C36 H36B 107.8 . .
C36 C37 C38 114.5(5) . .
C36 C37 H37A 108.6 . .
C38 C37 H37A 108.6 . .
C36 C37 H37B 108.6 . .
C38 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
O7 C38 C37 106.2(4) . .
O7 C38 H38A 110.5 . .
C37 C38 H38A 110.5 . .
O7 C38 H38B 110.5 . .
C37 C38 H38B 110.5 . .
H38A C38 H38B 108.7 . .
O8 C39 O7 125.1(4) . .
O8 C39 C40 124.2(4) . .
O7 C39 C40 110.7(4) . .
C63 C40 C41 120.2(4) . .
C63 C40 C39 122.3(4) . .
C41 C40 C39 117.3(4) . .
C51 C41 C40 119.9(4) . .
C51 C41 H41A 120.1 . .
C40 C41 H41A 120.1 . .
N5 C42 C43 121.0(4) . .
N5 C42 H42A 119.5 . .
C43 C42 H42A 119.5 . .
C42 C43 C44 120.2(4) . .
C42 C43 H43A 119.9 . .
C44 C43 H43A 119.9 . .
C45 C44 C43 119.3(4) . .
C45 C44 H44A 120.3 . .
C43 C44 H44A 120.3 . .
C44 C45 C46 117.2(4) . .
C44 C45 C47 122.7(4) . .
C46 C45 C47 120.0(4) . .
N5 C46 C45 122.8(4) . .
N5 C46 H46A 118.6 . .
C45 C46 H46A 118.6 . .
C45 C47 C48 113.3(4) . .
C45 C47 H47A 108.9 . .
C48 C47 H47A 108.9 . .
C45 C47 H47B 108.9 . .
C48 C47 H47B 108.9 . .
H47A C47 H47B 107.7 . .
C49 C48 C47 113.4(4) . .
C49 C48 H48A 108.9 . .
C47 C48 H48A 108.9 . .
C49 C48 H48B 108.9 . .
C47 C48 H48B 108.9 . .
H48A C48 H48B 107.7 . .
O9 C49 C48 107.0(3) . .
O9 C49 H49A 110.3 . .
C48 C49 H49A 110.3 . .
O9 C49 H49B 110.3 . .
C48 C49 H49B 110.3 . .
H49A C49 H49B 108.6 . .
O10 C50 O9 123.7(4) . .
O10 C50 C51 124.3(4) . .
O9 C50 C51 112.0(4) . .
C41 C51 C52 119.4(4) . .
C41 C51 C50 122.2(4) . .
C52 C51 C50 118.3(4) . .
C62 C52 C51 120.5(4) . .
C62 C52 H52A 119.8 . .
C51 C52 H52A 119.8 . .
N6 C53 C54 120.7(5) . .
N6 C53 H53A 119.6 . .
C54 C53 H53A 119.6 . .
C55 C54 C53 120.3(5) . .
C55 C54 H54A 119.8 . .
C53 C54 H54A 119.8 . .
C54 C55 C56 119.5(5) . .
C54 C55 H55A 120.3 . .
C56 C55 H55A 120.3 . .
C55 C56 C57 116.3(5) . .
C55 C56 C58 123.4(5) . .
C57 C56 C58 120.3(4) . .
N6 C57 C56 124.6(4) . .
N6 C57 H57A 117.7 . .
C56 C57 H57A 117.7 . .
C59 C58 C56 113.8(4) . .
C59 C58 H58A 108.8 . .
C56 C58 H58A 108.8 . .
C59 C58 H58B 108.8 . .
C56 C58 H58B 108.8 . .
H58A C58 H58B 107.7 . .
C60 C59 C58 112.1(5) . .
C60 C59 H59A 109.2 . .
C58 C59 H59A 109.2 . .
C60 C59 H59B 109.2 . .
C58 C59 H59B 109.2 . .
H59A C59 H59B 107.9 . .
O11 C60 C59 107.1(4) . .
O11 C60 H60A 110.3 . .
C59 C60 H60A 110.3 . .
O11 C60 H60B 110.3 . .
C59 C60 H60B 110.3 . .
H60A C60 H60B 108.5 . .
O12 C61 O11 124.6(4) . .
O12 C61 C62 123.8(4) . .
O11 C61 C62 111.5(4) . .
C52 C62 C63 120.2(4) . .
C52 C62 C61 121.6(4) . .
C63 C62 C61 118.2(4) . .
C62 C63 C40 119.7(4) . .
C62 C63 H63A 120.1 . .
C40 C63 H63A 120.1 . .
S1 C64 H64A 109.5 . .
S1 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
S1 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
S1 C65 H65A 109.5 . .
S1 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
S1 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
S2' C66 H66A 115.2 . .
S2 C66 H66A 117.5 . .
S2 C66 H66B 108.8 . .
H66A C66 H66B 113.7 . .
S2 C66 H66C 108.2 . .
H66A C66 H66C 98.4 . .
H66B C66 H66C 109.5 . .
S2' C66 H66D 104.5 . .
H66A C66 H66D 116.3 . .
S2' C66 H66E 113.0 . .
H66A C66 H66E 98.5 . .
H66D C66 H66E 109.5 . .
S2' C67 H67A 116.6 . .
S2 C67 H67A 113.0 . .
S2 C67 H67B 109.6 . .
H67A C67 H67B 118.3 . .
S2 C67 H67C 109.2 . .
H67A C67 H67C 96.2 . .
H67B C67 H67C 109.5 . .
S2' C67 H67D 107.2 . .
H67A C67 H67D 114.5 . .
S2' C67 H67E 112.8 . .
H67A C67 H67E 96.0 . .
H67D C67 H67E 109.4 . .
S3 C68 H68A 113.6 . .
S3' C68 H68A 110.3 . .
S3 C68 H68B 111.1 . .
H68A C68 H68B 114.4 . .
S3 C68 H68C 110.2 . .
H68A C68 H68C 97.1 . .
H68B C68 H68C 109.5 . .
S3' C68 H68D 112.4 . .
H68A C68 H68D 117.0 . .
S3' C68 H68E 109.3 . .
H68A C68 H68E 97.2 . .
H68D C68 H68E 109.5 . .
S3' C69 H69A 110.5 . .
S3 C69 H69A 115.7 . .
S3 C69 H69B 109.1 . .
H69A C69 H69B 112.2 . .
S3 C69 H69C 109.9 . .
H69A C69 H69C 100.1 . .
H69B C69 H69C 109.5 . .
S3' C69 H69D 110.1 . .
H69A C69 H69D 116.4 . .
S3' C69 H69E 109.5 . .
H69A C69 H69E 100.3 . .
H69D C69 H69E 109.5 . .
S4 C70 H70A 110.1 . .
S4 C70 H70B 109.1 . .
H70A C70 H70B 109.4 . .
S4 C70 H70C 109.2 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
S4' C70 H70D 103.2 . .
S4' C70 H70E 120.9 . .
H70D C70 H70E 109.5 . .
S4' C70 H70F 103.8 . .
H70D C70 H70F 109.5 . .
H70E C70 H70F 109.4 . .
S4 C71 H71A 110.2 . .
S4 C71 H71B 108.6 . .
H71A C71 H71B 109.5 . .
S4 C71 H71C 109.6 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
S4' C71 H71D 108.3 . .
S4' C71 H71E 100.7 . .
H71D C71 H71E 109.5 . .
S4' C71 H71F 118.9 . .
H71D C71 H71F 109.5 . .
H71E C71 H71F 109.5 . .
S5 C72 H72A 109.5 . .
S5 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
S5 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
S5 C73 H73A 109.5 . .
S5 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
S5 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N4 2.016(4) .
Pd1 N6 2.024(4) 2_656
Pd1 N3 2.041(4) 2_656
Pd1 N1 2.045(4) .
Pd2 N5 2.034(3) .
Pd2 N5 2.034(3) 2_656
Pd2 N2 2.044(3) .
Pd2 N2 2.044(3) 2_656
S1 O23 1.504(3) .
S1 C64 1.757(6) .
S1 C65 1.765(6) .
S2 O24 1.522(6) .
S2 C66 1.702(10) .
S2 C67 1.781(6) .
S2' C66 1.461(15) .
S2' O24 1.593(15) .
S2' C67 1.776(13) .
S3 O25 1.541(7) .
S3 C68 1.789(11) .
S3 C69 1.804(10) .
S3' O25 1.307(12) .
S3' C69 1.718(15) .
S3' C68 1.937(17) .
S4 O26 1.459(5) .
S4 C71 1.757(5) .
S4 C70 1.758(5) .
S4' O26 1.302(14) .
S4' C70 1.666(13) .
S4' C71 1.704(14) .
S5 O27 1.450(8) .
S5 C73 1.784(15) .
S5 C72 1.784(7) .
O1 C8 1.332(5) .
O1 C7 1.447(5) .
O2 C8 1.202(5) .
O3 C18 1.331(5) .
O3 C17 1.455(4) .
O4 C18 1.201(5) .
O5 C28 1.325(5) .
O5 C27 1.466(5) .
O6 C28 1.212(5) .
O7 C39 1.326(5) .
O7 C38 1.460(6) .
O8 C39 1.191(5) .
O9 C50 1.325(5) .
O9 C49 1.465(5) .
O10 C50 1.206(5) .
O11 C61 1.320(5) .
O11 C60 1.474(5) .
O12 C61 1.198(5) .
O13 N7 1.223(7) .
O14 N7 1.256(9) .
O15 N7 1.218(8) .
O16 N8 1.241(5) .
O17 N8 1.235(6) .
O18 N8 1.226(6) .
O19 N9 1.170(10) .
O19 O20 1.790(19) .
O20 N9 1.318(16) .
O20 O20 1.35(3) 2_655
O21 N10 1.381(12) .
O21' O21' 0.816(19) 2_756
O21' N10 1.151(9) .
O22 N10 1.153(7) .
N1 C5 1.359(5) .
N1 C1 1.359(6) .
N2 C15 1.345(5) .
N2 C11 1.350(5) .
N3 C21 1.345(5) .
N3 C25 1.350(5) .
N3 Pd1 2.041(4) 2_656
N4 C35 1.345(5) .
N4 C31 1.350(5) .
N5 C46 1.327(5) .
N5 C42 1.355(5) .
N6 C57 1.327(6) .
N6 C53 1.344(6) .
N6 Pd1 2.024(4) 2_656
N9 O19 1.170(10) 2_655
N9 O20 1.318(17) 2_655
N10 O21' 1.151(9) 2_756
N10 O21 1.381(12) 2_756
C1 C2 1.349(7) .
C1 H1A 0.9500 .
C2 C3 1.388(8) .
C2 H2A 0.9500 .
C3 C4 1.384(7) .
C3 H3A 0.9500 .
C4 C5 1.390(6) .
C4 H4A 0.9500 .
C5 C6 1.489(5) .
C6 C7 1.523(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.493(5) .
C9 C10 1.387(5) .
C9 C30 1.394(5) .
C10 C19 1.374(5) .
C10 H10A 0.9500 .
C11 C12 1.386(7) .
C11 H11A 0.9500 .
C12 C13 1.361(7) .
C12 H12A 0.9500 .
C13 C14 1.375(6) .
C13 H13A 0.9500 .
C14 C15 1.386(5) .
C14 H14A 0.9500 .
C15 C16 1.498(5) .
C16 C17 1.505(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.487(5) .
C19 C20 1.397(5) .
C20 C29 1.377(5) .
C20 H20A 0.9500 .
C21 C22 1.371(7) .
C21 H21A 0.9500 .
C22 C23 1.387(8) .
C22 H22A 0.9500 .
C23 C24 1.372(7) .
C23 H23A 0.9500 .
C24 C25 1.384(7) .
C24 H24A 0.9500 .
C25 C26 1.507(6) .
C26 C27 1.495(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.482(5) .
C29 C30 1.386(5) .
C30 H30A 0.9500 .
C31 C32 1.374(7) .
C31 H31A 0.9500 .
C32 C33 1.357(7) .
C32 H32A 0.9500 .
C33 C34 1.387(7) .
C33 H33A 0.9500 .
C34 C35 1.387(6) .
C34 C36 1.510(7) .
C35 H35A 0.9500 .
C36 C37 1.490(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.520(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.506(6) .
C40 C63 1.391(6) .
C40 C41 1.394(6) .
C41 C51 1.386(6) .
C41 H41A 0.9500 .
C42 C43 1.356(6) .
C42 H42A 0.9500 .
C43 C44 1.388(6) .
C43 H43A 0.9500 .
C44 C45 1.387(6) .
C44 H44A 0.9500 .
C45 C46 1.395(6) .
C45 C47 1.498(6) .
C46 H46A 0.9500 .
C47 C48 1.525(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.509(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.483(6) .
C51 C52 1.400(6) .
C52 C62 1.379(6) .
C52 H52A 0.9500 .
C53 C54 1.378(8) .
C53 H53A 0.9500 .
C54 C55 1.378(8) .
C54 H54A 0.9500 .
C55 C56 1.389(7) .
C55 H55A 0.9500 .
C56 C57 1.391(6) .
C56 C58 1.515(7) .
C57 H57A 0.9500 .
C58 C59 1.504(7) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.503(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.488(6) .
C62 C63 1.385(6) .
C63 H63A 0.9500 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9617 .
C66 H66B 0.9800 .
C66 H66C 0.9801 .
C66 H66D 0.9800 .
C66 H66E 0.9798 .
C67 H67A 0.9529 .
C67 H67B 0.9801 .
C67 H67C 0.9800 .
C67 H67D 0.9804 .
C67 H67E 0.9798 .
C68 H68A 0.9569 .
C68 H68B 0.9799 .
C68 H68C 0.9801 .
C68 H68D 0.9799 .
C68 H68E 0.9800 .
C69 H69A 0.9661 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C69 H69D 0.9800 .
C69 H69E 0.9801 .
C70 H70A 0.9798 .
C70 H70B 0.9802 .
C70 H70C 0.9800 .
C70 H70D 0.9798 .
C70 H70E 0.9802 .
C70 H70F 0.9801 .
C71 H71A 0.9799 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C71 H71D 0.9799 .
C71 H71E 0.9800 .
C71 H71F 0.9798 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 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 0.000 0.431 0.250 699 266 ' '
2 0.000 0.569 0.750 701 266 ' '
3 0.500 0.069 0.750 701 266 ' '
4 0.500 0.931 0.250 699 266 ' '
