#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:52:46 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572012.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_1572012
loop_
_publ_author_name
'Sharma, Shruti'
'Krishnaswamy, Shobhana'
'Prusty, Soumyakanta'
'Chand, Dillip Kumar'
_publ_section_title
;
 A pair of conjoined trinuclear sub-frameworks in a pentanuclear
 double-cavity discrete coordination cage.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11287
_journal_page_last               11301
_journal_paper_doi               10.1039/d4sc01078g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C224 H168 N29 O83 Pd5 S6'
_chemical_formula_weight         5318.22
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.82(6)
_cell_length_b                   40.82(6)
_cell_length_c                   24.82(4)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.816
_cell_measurement_theta_min      2.71
_cell_volume                     41357(11)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012), Mercury'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2402
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            212853
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        16.223
_diffrn_reflns_theta_max         16.223
_diffrn_reflns_theta_min         2.377
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.7141
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_description       block
_exptl_crystal_F_000             10820
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     2815
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2758
_refine_ls_wR_factor_ref         0.3308
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                7328
_reflns_number_total             10237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01078g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1572011--1572013.cif.'
_cod_original_cell_volume        41350(131)
_cod_database_code               1572012
_shelx_shelxl_version_number     2019/3
_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   0.890
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'
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 -0.20894(7) 0.24474(8) -0.17209(14) 0.0989(12) Uani 1 1 d D . . . .
Pd2 Pd 0.11725(6) 0.11725(6) 0.000000 0.0629(12) Uani 1 2 d S TU P . .
Pd3 Pd 0.31519(11) 0.09098(9) 0.48861(17) 0.1540(19) Uani 1 1 d D . . . .
N1 N -0.1956(5) 0.2577(5) -0.0964(7) 0.090(6) Uani 1 1 d G U . . .
C1 C -0.2199(4) 0.2708(5) -0.0636(9) 0.089(7) Uani 1 1 d G U . . .
H1 H -0.241573 0.273236 -0.076988 0.106 Uiso 1 1 calc R U . . .
C2 C -0.2125(5) 0.2803(5) -0.0112(8) 0.088(7) Uani 1 1 d G U . . .
H2 H -0.229101 0.289262 0.011192 0.106 Uiso 1 1 calc R U . . .
C3 C -0.1808(6) 0.2767(6) 0.0083(7) 0.093(6) Uani 1 1 d G U . . .
H3 H -0.175728 0.283249 0.044140 0.111 Uiso 1 1 calc R U . . .
C4 C -0.1565(4) 0.2637(6) -0.0245(10) 0.094(6) Uani 1 1 d DG U . . .
C5 C -0.1639(5) 0.2541(5) -0.0768(9) 0.090(6) Uani 1 1 d G U . . .
H5 H -0.147298 0.245183 -0.099272 0.108 Uiso 1 1 calc R U . . .
C6 C -0.1215(7) 0.2584(9) -0.0101(13) 0.098(6) Uani 1 1 d D U . . .
O1 O -0.1174(6) 0.2654(6) 0.0364(11) 0.111(7) Uani 1 1 d D U . . .
O2 O -0.1046(6) 0.2402(6) -0.0452(10) 0.097(6) Uani 1 1 d D U . . .
C7 C -0.0759(5) 0.2290(6) -0.0266(10) 0.096(6) Uani 1 1 d G U . . .
C8 C -0.0762(5) 0.2037(6) 0.0110(10) 0.090(6) Uani 1 1 d G U . . .
H8 H -0.096449 0.195164 0.023523 0.108 Uiso 1 1 calc R U . . .
C9 C -0.0469(6) 0.1910(5) 0.0301(9) 0.093(6) Uani 1 1 d G U . . .
H9 H -0.047038 0.173729 0.055805 0.112 Uiso 1 1 calc R U . . .
C10 C -0.0172(5) 0.2035(6) 0.0117(10) 0.096(6) Uani 1 1 d G U . . .
C11 C -0.0170(5) 0.2288(6) -0.0258(10) 0.100(7) Uani 1 1 d G U . . .
H11 H 0.003298 0.237327 -0.038402 0.120 Uiso 1 1 calc R U . . .
C12 C -0.0463(6) 0.2415(5) -0.0450(9) 0.099(6) Uani 1 1 d G U . . .
H12 H -0.046113 0.258762 -0.070685 0.119 Uiso 1 1 calc R U . . .
O3 O 0.0122(5) 0.1932(6) 0.0234(10) 0.096(5) Uani 1 1 d D U . . .
O4 O 0.0058(7) 0.2018(7) 0.1142(11) 0.124(8) Uani 1 1 d D U . . .
C13 C 0.0200(8) 0.1936(9) 0.0742(13) 0.103(6) Uani 1 1 d D U . . .
N5 N 0.0945(5) 0.1407(5) 0.0602(8) 0.091(6) Uani 1 1 d G U . . .
C14 C 0.0671(6) 0.1595(6) 0.0480(7) 0.091(6) Uani 1 1 d G U . . .
H14 H 0.059966 0.161408 0.011663 0.110 Uiso 1 1 calc R U . . .
C15 C 0.0502(5) 0.1754(5) 0.0888(11) 0.098(6) Uani 1 1 d DG U . . .
C16 C 0.0606(6) 0.1726(6) 0.1419(9) 0.099(6) Uani 1 1 d G U . . .
H16 H 0.049027 0.183490 0.169879 0.119 Uiso 1 1 calc R U . . .
C17 C 0.0880(6) 0.1538(6) 0.1542(7) 0.099(6) Uani 1 1 d DG U . . .
C18 C 0.1050(4) 0.1378(5) 0.1133(10) 0.093(6) Uani 1 1 d G U . . .
H18 H 0.123677 0.124960 0.121650 0.111 Uiso 1 1 calc R U . . .
C19 C 0.1031(8) 0.1524(10) 0.2084(12) 0.112(6) Uani 1 1 d D U . . .
O5 O 0.0866(7) 0.1597(7) 0.2475(12) 0.132(8) Uani 1 1 d D U . . .
O6 O 0.1305(6) 0.1335(6) 0.2046(10) 0.110(6) Uani 1 1 d D U . . .
C20 C 0.1434(6) 0.1332(7) 0.2582(9) 0.113(6) Uani 1 1 d G U . . .
C21 C 0.1454(6) 0.1034(6) 0.2851(11) 0.117(7) Uani 1 1 d G U . . .
H21 H 0.132463 0.085399 0.273690 0.140 Uiso 1 1 calc R U . . .
C22 C 0.1664(7) 0.1001(5) 0.3289(11) 0.114(7) Uani 1 1 d G U . . .
H22 H 0.167824 0.079706 0.347314 0.137 Uiso 1 1 calc R U . . .
C23 C 0.1854(6) 0.1264(7) 0.3456(9) 0.114(6) Uani 1 1 d G U . . .
C24 C 0.1833(6) 0.1562(6) 0.3187(11) 0.113(7) Uani 1 1 d G U . . .
H24 H 0.196270 0.174257 0.330127 0.136 Uiso 1 1 calc R U . . .
C25 C 0.1623(7) 0.1596(5) 0.2749(11) 0.112(7) Uani 1 1 d G U . . .
H25 H 0.160908 0.179950 0.256504 0.135 Uiso 1 1 calc R U . . .
O7 O 0.2071(6) 0.1248(6) 0.3839(11) 0.117(6) Uani 1 1 d D U . . .
O8 O 0.1691(7) 0.1479(6) 0.4401(11) 0.118(8) Uani 1 1 d D U . . .
C26 C 0.1930(8) 0.1318(10) 0.4316(13) 0.116(6) Uani 1 1 d D U . . .
N8 N 0.2743(4) 0.1181(5) 0.5020(11) 0.115(7) Uani 1 1 d DG U . . .
C27 C 0.2496(6) 0.1173(5) 0.4634(8) 0.110(7) Uani 1 1 d G U . . .
H27 H 0.252315 0.104698 0.431556 0.132 Uiso 1 1 calc R U . . .
C28 C 0.2209(5) 0.1349(6) 0.4716(10) 0.111(6) Uani 1 1 d DG U . . .
C29 C 0.2169(4) 0.1533(6) 0.5183(11) 0.109(7) Uani 1 1 d G U . . .
H29 H 0.197222 0.165333 0.523825 0.131 Uiso 1 1 calc R U . . .
C30 C 0.2416(6) 0.1541(5) 0.5568(8) 0.110(7) Uani 1 1 d G U . . .
H30 H 0.238823 0.166670 0.588662 0.132 Uiso 1 1 calc R U . . .
C31 C 0.2703(5) 0.1365(6) 0.5486(9) 0.115(7) Uani 1 1 d G U . . .
H31 H 0.287170 0.137021 0.574947 0.138 Uiso 1 1 calc R U . . .
N2 N -0.2120(5) 0.1961(4) -0.1520(8) 0.084(6) Uani 1 1 d G U . . .
C32 C -0.2420(4) 0.1801(5) -0.1483(9) 0.086(6) Uani 1 1 d G U . . .
H32 H -0.261787 0.192021 -0.152999 0.103 Uiso 1 1 calc R U . . .
C33 C -0.2430(4) 0.1467(5) -0.1375(9) 0.087(6) Uani 1 1 d G U . . .
H33 H -0.263489 0.135783 -0.134949 0.104 Uiso 1 1 calc R U . . .
C34 C -0.2140(6) 0.1293(4) -0.1306(9) 0.086(6) Uani 1 1 d G U . . .
H34 H -0.214736 0.106479 -0.123265 0.103 Uiso 1 1 calc R U . . .
C35 C -0.1841(5) 0.1453(5) -0.1344(9) 0.087(6) Uani 1 1 d DG U . . .
C36 C -0.1831(4) 0.1787(5) -0.1451(9) 0.086(6) Uani 1 1 d G U . . .
H36 H -0.162579 0.189650 -0.147680 0.104 Uiso 1 1 calc R U . . .
O9 O -0.1540(5) 0.0995(6) -0.1081(11) 0.102(7) Uani 1 1 d D U . . .
O10 O -0.1279(5) 0.1476(5) -0.1302(9) 0.087(5) Uani 1 1 d D U . . .
C37 C -0.1530(7) 0.1287(8) -0.1160(15) 0.092(6) Uani 1 1 d D U . . .
C38 C -0.0988(4) 0.1354(5) -0.1124(10) 0.083(6) Uani 1 1 d G U . . .
C39 C -0.0762(6) 0.1246(5) -0.1503(7) 0.081(6) Uani 1 1 d G U . . .
H39 H -0.081365 0.125537 -0.187593 0.097 Uiso 1 1 calc R U . . .
C40 C -0.0460(5) 0.1126(5) -0.1336(9) 0.083(6) Uani 1 1 d G U . . .
H40 H -0.030539 0.105234 -0.159556 0.100 Uiso 1 1 calc R U . . .
C41 C -0.0385(4) 0.1113(5) -0.0791(10) 0.079(5) Uani 1 1 d G U . . .
C42 C -0.0611(6) 0.1220(5) -0.0411(7) 0.081(6) Uani 1 1 d G U . . .
H42 H -0.055935 0.121123 -0.003842 0.097 Uiso 1 1 calc R U . . .
C43 C -0.0913(5) 0.1341(5) -0.0578(9) 0.080(6) Uani 1 1 d G U . . .
H43 H -0.106761 0.141427 -0.031878 0.096 Uiso 1 1 calc R U . . .
O11 O -0.0048(5) 0.1045(5) -0.0580(9) 0.078(5) Uani 1 1 d D U . . .
O12 O -0.0212(5) 0.0497(5) -0.0539(10) 0.088(7) Uani 1 1 d D U . . .
C44 C -0.0015(7) 0.0717(7) -0.0485(14) 0.075(6) Uani 1 1 d D U . . .
N6 N 0.0843(5) 0.0843(5) 0.000000 0.064(6) Uani 1 2 d DS TU P . .
C45 C 0.0564(6) 0.0891(6) -0.0264(11) 0.061(6) Uani 1 1 d D U . . .
H45 H 0.053423 0.108523 -0.047010 0.073 Uiso 1 1 calc R U . . .
C46 C 0.0314(6) 0.0660(6) -0.0242(12) 0.073(6) Uani 1 1 d D U . . .
C47 C 0.0365(6) 0.0365(6) 0.000000 0.078(8) Uani 1 2 d DS TU P . .
H47 H 0.020081 0.020080 -0.000001 0.093 Uiso 1 2 calc R U P . .
N7 N 0.1526(6) 0.1526(6) 0.000000 0.095(8) Uani 1 2 d DS TU P . .
C48 C 0.1766(8) 0.1520(8) 0.0351(13) 0.097(7) Uani 1 1 d D U . . .
H48 H 0.177890 0.134155 0.059482 0.117 Uiso 1 1 calc R U . . .
C49 C 0.2003(8) 0.1765(8) 0.0381(13) 0.107(7) Uani 1 1 d D U . . .
C50 C 0.2009(7) 0.2009(7) 0.000000 0.110(9) Uani 1 2 d DS TU P . .
H50 H 0.217364 0.217363 -0.000002 0.132 Uiso 1 2 calc R U P . .
C51 C 0.2266(9) 0.1734(9) 0.0804(15) 0.115(7) Uani 1 1 d D U . . .
O13 O 0.2462(6) 0.1945(7) 0.0881(11) 0.121(8) Uani 1 1 d D U . . .
O14 O 0.2239(7) 0.1475(7) 0.1103(11) 0.119(6) Uani 1 1 d D U . . .
C52 C 0.2442(7) 0.1467(7) 0.1526(10) 0.121(6) Uani 1 1 d G U . . .
C53 C 0.2715(8) 0.1264(7) 0.1547(10) 0.129(7) Uani 1 1 d G U . . .
H53 H 0.278132 0.114566 0.123553 0.155 Uiso 1 1 calc R U . . .
C54 C 0.2891(6) 0.1234(7) 0.2024(13) 0.130(7) Uani 1 1 d G U . . .
H54 H 0.307807 0.109515 0.203801 0.155 Uiso 1 1 calc R U . . .
C55 C 0.2794(7) 0.1407(7) 0.2479(10) 0.126(6) Uani 1 1 d G U . . .
C56 C 0.2521(7) 0.1609(7) 0.2458(10) 0.120(7) Uani 1 1 d G U . . .
H56 H 0.245482 0.172737 0.276935 0.144 Uiso 1 1 calc R U . . .
C57 C 0.2345(6) 0.1639(6) 0.1981(13) 0.120(7) Uani 1 1 d G U . . .
H57 H 0.215806 0.177788 0.196687 0.144 Uiso 1 1 calc R U . . .
C58 C 0.3200(10) 0.1591(10) 0.3009(13) 0.128(7) Uani 1 1 d D U . . .
O15 O 0.2980(7) 0.1356(7) 0.2937(12) 0.128(6) Uani 1 1 d D U . . .
O16 O 0.3261(8) 0.1844(7) 0.2800(13) 0.144(9) Uani 1 1 d D U . . .
N10 N 0.3341(7) 0.1261(5) 0.4403(10) 0.133(7) Uani 1 1 d DG U . . .
C59 C 0.3201(5) 0.1311(6) 0.3899(12) 0.130(7) Uani 1 1 d G U . . .
H59 H 0.301503 0.118640 0.379320 0.156 Uiso 1 1 calc R U . . .
C60 C 0.3333(7) 0.1542(7) 0.3550(8) 0.128(7) Uani 1 1 d DG U . . .
C61 C 0.3605(7) 0.1724(5) 0.3705(10) 0.131(8) Uani 1 1 d G U . . .
H61 H 0.369531 0.188173 0.346606 0.157 Uiso 1 1 calc R U . . .
C62 C 0.3745(5) 0.1674(6) 0.4209(12) 0.132(8) Uani 1 1 d G U . . .
H62 H 0.393107 0.179861 0.431463 0.158 Uiso 1 1 calc R U . . .
C63 C 0.3613(7) 0.1443(7) 0.4558(8) 0.131(8) Uani 1 1 d G U . . .
H63 H 0.370882 0.140939 0.490249 0.157 Uiso 1 1 calc R U . . .
N9 N 0.3548(6) 0.0613(8) 0.4838(15) 0.189(9) Uani 1 1 d DG U . . .
C64 C 0.3839(9) 0.0668(7) 0.5115(12) 0.193(10) Uani 1 1 d G U . . .
H64 H 0.384451 0.081991 0.540512 0.232 Uiso 1 1 calc R U . . .
C65 C 0.4122(6) 0.0501(10) 0.4967(16) 0.198(10) Uani 1 1 d G U . . .
H65 H 0.432051 0.053861 0.515618 0.237 Uiso 1 1 calc R U . . .
C66 C 0.4113(7) 0.0279(9) 0.4542(17) 0.196(9) Uani 1 1 d G U . . .
H66 H 0.430672 0.016497 0.444142 0.235 Uiso 1 1 calc R U . . .
C67 C 0.3823(11) 0.0224(8) 0.4266(13) 0.197(8) Uani 1 1 d DG U . . .
C68 C 0.3540(7) 0.0391(9) 0.4414(15) 0.192(9) Uani 1 1 d G U . . .
H68 H 0.334094 0.035391 0.422454 0.231 Uiso 1 1 calc R U . . .
C69 C 0.3781(12) -0.0036(12) 0.386(2) 0.205(8) Uani 1 1 d D U . . .
N4 N -0.2097(8) 0.2925(3) -0.1935(11) 0.139(7) Uani 1 1 d DG U . . .
C70 C -0.2367(6) 0.3128(6) -0.1879(11) 0.141(8) Uani 1 1 d G U . . .
H70 H -0.256976 0.304147 -0.175587 0.169 Uiso 1 1 calc R U . . .
C71 C -0.2342(7) 0.3459(6) -0.2004(12) 0.148(8) Uani 1 1 d G U . . .
H71 H -0.252711 0.359860 -0.196646 0.177 Uiso 1 1 calc R U . . .
C72 C -0.2046(9) 0.3587(3) -0.2185(13) 0.155(8) Uani 1 1 d G U . . .
H72 H -0.202862 0.381284 -0.227074 0.186 Uiso 1 1 calc R U . . .
C73 C -0.1775(7) 0.3383(7) -0.2241(12) 0.158(8) Uani 1 1 d DG U . . .
C74 C -0.1800(6) 0.3052(7) -0.2116(11) 0.147(8) Uani 1 1 d G U . . .
H74 H -0.161543 0.291282 -0.215385 0.177 Uiso 1 1 calc R U . . .
N3 N -0.2208(7) 0.2326(6) -0.2480(8) 0.124(7) Uani 1 1 d G U . . .
C75 C -0.1950(5) 0.2316(7) -0.2845(11) 0.134(7) Uani 1 1 d G U . . .
H75 H -0.173393 0.236776 -0.273026 0.161 Uiso 1 1 calc R U . . .
C76 C -0.2008(6) 0.2229(7) -0.3379(10) 0.146(7) Uani 1 1 d DG U . . .
C77 C -0.2323(7) 0.2153(7) -0.3547(8) 0.138(8) Uani 1 1 d G U . . .
H77 H -0.236277 0.209386 -0.391115 0.166 Uiso 1 1 calc R U . . .
C78 C -0.2581(5) 0.2163(7) -0.3181(11) 0.131(8) Uani 1 1 d G U . . .
H78 H -0.279697 0.211081 -0.329613 0.157 Uiso 1 1 calc R U . . .
C79 C -0.2523(6) 0.2249(7) -0.2648(10) 0.125(8) Uani 1 1 d G U . . .
H79 H -0.269965 0.225624 -0.239817 0.150 Uiso 1 1 calc R U . . .
N11 N 0.3003(8) 0.0548(7) 0.5392(15) 0.197(9) Uani 1 1 d DG U . . .
C80 C 0.2836(10) 0.0301(10) 0.5123(9) 0.200(10) Uani 1 1 d G U . . .
H80 H 0.283118 0.029784 0.474028 0.240 Uiso 1 1 calc R U . . .
C81 C 0.2675(9) 0.0058(7) 0.5414(16) 0.203(9) Uani 1 1 d DG U . . .
C82 C 0.2682(8) 0.0063(7) 0.5974(16) 0.202(10) Uani 1 1 d G U . . .
H82 H 0.257179 -0.010269 0.617254 0.243 Uiso 1 1 calc R U . . .
C83 C 0.2849(9) 0.0310(9) 0.6243(9) 0.204(10) Uani 1 1 d G U . . .
H83 H 0.285365 0.031358 0.662567 0.244 Uiso 1 1 calc R U . . .
C84 C 0.3010(8) 0.0553(7) 0.5952(16) 0.202(10) Uani 1 1 d G U . . .
H84 H 0.312428 0.072198 0.613611 0.243 Uiso 1 1 calc R U . . .
C85 C 0.2568(14) -0.0248(8) 0.5164(15) 0.207(9) Uani 1 1 d D U . . .
O17 O 0.2621(10) -0.0226(9) 0.4623(12) 0.208(10) Uani 1 1 d D U . . .
O18 O 0.2602(11) -0.0507(8) 0.5404(14) 0.220(12) Uani 1 1 d D U . . .
C86 C -0.1461(9) 0.3464(12) -0.2509(19) 0.174(8) Uani 1 1 d D U . . .
O19 O -0.1535(9) 0.3654(9) -0.2953(13) 0.184(9) Uani 1 1 d D U . . .
O20 O -0.1246(9) 0.3258(8) -0.2551(16) 0.178(10) Uani 1 1 d D U . . .
C87 C -0.1744(7) 0.2313(12) -0.3766(13) 0.160(7) Uani 1 1 d D U . . .
O21 O -0.1439(6) 0.2295(8) -0.3514(11) 0.166(7) Uani 1 1 d D U . . .
O22 O -0.1776(7) 0.2231(9) -0.4231(10) 0.177(10) Uani 1 1 d D U . . .
C88 C -0.1103(6) 0.2676(7) -0.3678(10) 0.172(9) Uani 1 1 d G U . . .
H88 H -0.129258 0.267497 -0.345669 0.207 Uiso 1 1 calc R U . . .
C89 C -0.0945(8) 0.2970(6) -0.3792(12) 0.172(9) Uani 1 1 d G U . . .
H89 H -0.102710 0.316955 -0.364794 0.206 Uiso 1 1 calc R U . . .
C90 C -0.0667(7) 0.2972(7) -0.4116(13) 0.172(9) Uani 1 1 d G U . . .
H90 H -0.055971 0.317286 -0.419386 0.207 Uiso 1 1 calc R U . . .
C91 C -0.0548(6) 0.2680(7) -0.4327(11) 0.173(9) Uani 1 1 d G U . . .
C92 C -0.0705(4) 0.2386(6) -0.4213(7) 0.173(8) Uani 1 1 d G U . . .
C93 C -0.0983(4) 0.2384(6) -0.3889(7) 0.172(8) Uani 1 1 d G U . . .
C94 C -0.1141(5) 0.2091(7) -0.3775(11) 0.173(7) Uani 1 1 d DG U . . .
C95 C -0.1021(7) 0.1799(6) -0.3986(12) 0.177(9) Uani 1 1 d G U . . .
H95 H -0.112845 0.159809 -0.390844 0.212 Uiso 1 1 calc R U . . .
C96 C -0.0743(7) 0.1801(7) -0.4310(11) 0.178(9) Uani 1 1 d G U . . .
H96 H -0.066107 0.160139 -0.445437 0.214 Uiso 1 1 calc R U . . .
C97 C -0.0585(6) 0.2095(7) -0.4424(10) 0.177(9) Uani 1 1 d G U . . .
H97 H -0.039558 0.209595 -0.464562 0.212 Uiso 1 1 calc R U . . .
C98 C 0.3883(8) -0.0740(9) 0.4136(12) 0.233(10) Uani 1 1 d G U . . .
H98 H 0.391222 -0.055974 0.437255 0.280 Uiso 1 1 calc R U . . .
C99 C 0.3768(8) -0.1037(11) 0.4334(14) 0.236(11) Uani 1 1 d G U . . .
H99 H 0.371852 -0.105959 0.470658 0.284 Uiso 1 1 calc R U . . .
C100 C 0.3725(8) -0.1301(9) 0.3988(18) 0.236(11) Uani 1 1 d G U . . .
H100 H 0.364626 -0.150428 0.412352 0.283 Uiso 1 1 calc R U . . .
C101 C 0.3797(8) -0.1269(6) 0.3443(17) 0.234(11) Uani 1 1 d G U . . .
C102 C 0.3912(6) -0.0972(6) 0.3245(12) 0.233(10) Uani 1 1 d G U . . .
C103 C 0.3955(6) -0.0708(6) 0.3591(12) 0.229(9) Uani 1 1 d G U . . .
C104 C 0.4070(8) -0.0411(6) 0.3393(17) 0.226(9) Uani 1 1 d G U . . .
C105 C 0.4142(8) -0.0378(9) 0.2848(18) 0.230(10) Uani 1 1 d G U . . .
H105 H 0.422084 -0.017488 0.271230 0.277 Uiso 1 1 calc R U . . .
C106 C 0.4099(8) -0.0642(11) 0.2502(14) 0.233(10) Uani 1 1 d G U . . .
H106 H 0.414858 -0.061956 0.212923 0.280 Uiso 1 1 calc R U . . .
C107 C 0.3984(8) -0.0939(9) 0.2700(12) 0.231(10) Uani 1 1 d G U . . .
H107 H 0.395489 -0.111942 0.246324 0.278 Uiso 1 1 calc R U . . .
O23 O 0.3507(10) -0.0115(10) 0.3754(17) 0.208(11) Uani 1 1 d D U . . .
O24 O 0.4032(10) -0.0242(8) 0.3890(17) 0.212(8) Uani 1 1 d D U . . .
S1 S 0.2569(4) 0.3993(4) 0.3047(8) 0.190(6) Uani 1 1 d D U . . .
O40 O 0.2628(8) 0.3643(6) 0.3002(14) 0.161(10) Uani 1 1 d D U . . .
C108 C 0.2926(10) 0.4159(11) 0.332(2) 0.177(13) Uani 1 1 d D U . . .
H10A H 0.289959 0.439641 0.335425 0.266 Uiso 1 1 calc R U . . .
H10B H 0.296834 0.406127 0.366918 0.266 Uiso 1 1 calc R U . . .
H10C H 0.311005 0.411293 0.307392 0.266 Uiso 1 1 calc R U . . .
C109 C 0.2510(14) 0.4114(12) 0.2377(14) 0.184(13) Uani 1 1 d D U . . .
H10D H 0.246777 0.435065 0.236432 0.277 Uiso 1 1 calc R U . . .
H10E H 0.270675 0.406420 0.216604 0.277 Uiso 1 1 calc R U . . .
H10F H 0.232224 0.399663 0.222487 0.277 Uiso 1 1 calc R U . . .
S2 S 0.1851(3) 0.0601(3) 0.1027(6) 0.139(4) Uani 1 1 d D U . . .
O41 O 0.1576(6) 0.0792(6) 0.0761(12) 0.135(8) Uani 1 1 d D U . . .
C110 C 0.1695(10) 0.0207(7) 0.1125(18) 0.133(11) Uani 1 1 d D U . . .
H11A H 0.186221 0.006974 0.129684 0.200 Uiso 1 1 calc R U . . .
H11B H 0.150140 0.021850 0.135801 0.200 Uiso 1 1 calc R U . . .
H11C H 0.163407 0.011198 0.077701 0.200 Uiso 1 1 calc R U . . .
C111 C 0.1903(11) 0.0775(9) 0.1677(12) 0.135(11) Uani 1 1 d D U . . .
H11D H 0.207944 0.066021 0.186754 0.202 Uiso 1 1 calc R U . . .
H11E H 0.196033 0.100748 0.164134 0.202 Uiso 1 1 calc R U . . .
H11F H 0.169897 0.075440 0.188162 0.202 Uiso 1 1 calc R U . . .
S3 S 0.2767(5) 0.0456(4) 0.3364(8) 0.193(6) Uani 1 1 d D U . . .
O42 O 0.2799(9) 0.0590(8) 0.3914(12) 0.175(10) Uani 1 1 d D U . . .
C112 C 0.2709(13) 0.0034(6) 0.330(2) 0.191(14) Uani 1 1 d D U . . .
H12A H 0.269159 -0.002496 0.292298 0.287 Uiso 1 1 calc R U . . .
H12B H 0.289585 -0.008100 0.346566 0.287 Uiso 1 1 calc R U . . .
H12C H 0.250758 -0.002925 0.349238 0.287 Uiso 1 1 calc R U . . .
C113 C 0.2412(11) 0.0606(10) 0.303(2) 0.189(14) Uani 1 1 d D U . . .
H12D H 0.240058 0.051137 0.266549 0.283 Uiso 1 1 calc R U . . .
H12E H 0.221624 0.054455 0.323203 0.283 Uiso 1 1 calc R U . . .
H12F H 0.242466 0.084539 0.300081 0.283 Uiso 1 1 calc R U . . .
N12 N 0.3218(7) 0.3218(7) 0.500000 0.251(12) Uani 1 2 d DS TU P . .
O25 O 0.2999(6) 0.2999(6) 0.500000 0.244(15) Uani 1 2 d DS TU P . .
O26 O 0.3131(11) 0.3477(8) 0.475(2) 0.251(13) Uani 1 1 d D U . . .
O27 O 0.3496(7) 0.3110(11) 0.483(2) 0.254(13) Uani 1 1 d D U . . .
N13 N 0.4409(12) 0.2303(11) 0.3674(18) 0.285(16) Uani 1 1 d D U . . .
O28 O 0.4248(12) 0.2095(12) 0.340(2) 0.300(17) Uani 1 1 d D U . . .
O29 O 0.4562(12) 0.2500(10) 0.3388(19) 0.276(16) Uani 1 1 d D U . . .
O30 O 0.4582(13) 0.2183(12) 0.4056(17) 0.285(17) Uani 1 1 d D U . . .
N14 N 0.2482(7) 0.2015(8) 0.3862(12) 0.118(8) Uani 1 1 d D U . . .
O31 O 0.2472(6) 0.2167(6) 0.3416(9) 0.117(8) Uani 1 1 d D U . . .
O32 O 0.2726(6) 0.1851(7) 0.3988(11) 0.141(9) Uani 1 1 d D U . . .
O33 O 0.2236(6) 0.2018(6) 0.4150(9) 0.115(8) Uani 1 1 d D U . . .
N15 N 0.155(2) 0.413(2) 0.433(4) 0.65(4) Uani 1 1 d D U . . .
O34 O 0.164(3) 0.3843(19) 0.423(6) 0.65(4) Uani 1 1 d D U . . .
O35 O 0.165(3) 0.427(3) 0.474(4) 0.65(4) Uani 1 1 d D U . . .
O36 O 0.128(2) 0.423(3) 0.413(5) 0.65(4) Uani 1 1 d D U . . .
N16 N 0.0901(16) 0.0418(11) 0.174(2) 0.36(2) Uani 1 1 d D U . . .
O37 O 0.0735(15) 0.0207(12) 0.151(2) 0.34(2) Uani 1 1 d D U . . .
O38 O 0.0833(16) 0.0714(11) 0.166(3) 0.36(2) Uani 1 1 d D U . . .
O39 O 0.0997(16) 0.0345(15) 0.221(2) 0.37(2) Uani 1 1 d D 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
_geom_angle_publ_flag
N3 Pd1 N4 89.3(11) . . ?
N3 Pd1 N1 178.1(11) . . ?
N4 Pd1 N1 89.8(10) . . ?
N3 Pd1 N2 88.5(9) . . ?
N4 Pd1 N2 175.5(11) . . ?
N1 Pd1 N2 92.5(8) . . ?
N6 Pd2 N5 90.5(6) . 7 ?
N6 Pd2 N5 90.5(6) . . ?
N5 Pd2 N5 178.9(12) 7 . ?
N6 Pd2 N7 180.0 . . ?
N5 Pd2 N7 89.5(6) 7 . ?
N5 Pd2 N7 89.5(6) . . ?
N9 Pd3 N10 94.8(12) . . ?
N9 Pd3 N11 80.8(13) . . ?
N10 Pd3 N11 174.9(13) . . ?
N9 Pd3 N8 173.1(12) . . ?
N10 Pd3 N8 91.4(10) . . ?
N11 Pd3 N8 92.8(11) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Pd1 116.9(13) . . ?
C5 N1 Pd1 123.1(13) . . ?
N1 C1 C2 120.0 . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C6 113(2) . . ?
C3 C4 C6 127(2) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
O1 C6 O2 133(3) . . ?
O1 C6 C4 109(3) . . ?
O2 C6 C4 115(3) . . ?
C6 O2 C7 115(2) . . ?
O2 C7 C8 119(2) . . ?
O2 C7 C12 121(2) . . ?
C8 C7 C12 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
O3 C10 C9 127(2) . . ?
O3 C10 C11 112(2) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C10 O3 C13 116(3) . . ?
O4 C13 O3 134(3) . . ?
O4 C13 C15 110(3) . . ?
O3 C13 C15 116(3) . . ?
C14 N5 C18 120.0 . . ?
C14 N5 Pd2 118.3(14) . . ?
C18 N5 Pd2 121.7(14) . . ?
C15 C14 N5 120.0 . . ?
C15 C14 H14 120.0 . . ?
N5 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C13 118(2) . . ?
C16 C15 C13 122(2) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C19 124(2) . . ?
C18 C17 C19 116(2) . . ?
C17 C18 N5 120.0 . . ?
C17 C18 H18 120.0 . . ?
N5 C18 H18 120.0 . . ?
O5 C19 O6 130(3) . . ?
O5 C19 C17 119(3) . . ?
O6 C19 C17 107(3) . . ?
C19 O6 C20 104(2) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 O6 119(2) . . ?
C25 C20 O6 118(2) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O7 C23 C24 116(2) . . ?
O7 C23 C22 124(2) . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C23 O7 C26 110(3) . . ?
O8 C26 O7 128(3) . . ?
O8 C26 C28 117(3) . . ?
O7 C26 C28 106(3) . . ?
C27 N8 C31 120.0 . . ?
C27 N8 Pd3 118.2(16) . . ?
C31 N8 Pd3 121.8(16) . . ?
C28 C27 N8 120.0 . . ?
C28 C27 H27 120.0 . . ?
N8 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C26 120(2) . . ?
C27 C28 C26 120(2) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 N8 120.0 . . ?
C30 C31 H31 120.0 . . ?
N8 C31 H31 120.0 . . ?
C32 N2 C36 120.0 . . ?
C32 N2 Pd1 121.7(12) . . ?
C36 N2 Pd1 118.2(12) . . ?
C33 C32 N2 120.0 . . ?
C33 C32 H32 120.0 . . ?
N2 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C37 118.2(19) . . ?
C34 C35 C37 120.6(19) . . ?
C35 C36 N2 120.0 . . ?
C35 C36 H36 120.0 . . ?
N2 C36 H36 120.0 . . ?
C37 O10 C38 112(2) . . ?
O9 C37 O10 130(3) . . ?
O9 C37 C35 117(3) . . ?
O10 C37 C35 108(2) . . ?
O10 C38 C39 118(2) . . ?
O10 C38 C43 122(2) . . ?
C39 C38 C43 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 O11 115.7(18) . . ?
C40 C41 O11 123.4(17) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C44 O11 C41 109.6(19) . . ?
O12 C44 O11 130(3) . . ?
O12 C44 C46 122(2) . . ?
O11 C44 C46 108(2) . . ?
C45 N6 C45 120(3) 7 . ?
C45 N6 Pd2 120.1(14) 7 . ?
C45 N6 Pd2 120.1(14) . . ?
N6 C45 C46 120(2) . . ?
N6 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120(2) . . ?
C47 C46 C44 117.1(19) . . ?
C45 C46 C44 122(2) . . ?
C46 C47 C46 118(3) 7 . ?
C46 C47 H47 121.1 7 . ?
C46 C47 H47 121.1 . . ?
C48 N7 C48 118(3) 7 . ?
C48 N7 Pd2 121.1(17) 7 . ?
C48 N7 Pd2 121.1(17) . . ?
N7 C48 C49 123(3) . . ?
N7 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C50 C49 C48 120(2) . . ?
C50 C49 C51 122(2) . . ?
C48 C49 C51 118(2) . . ?
C49 C50 C49 117(3) . 7 ?
C49 C50 H50 121.7 . . ?
C49 C50 H50 121.7 7 . ?
O13 C51 O14 124(3) . . ?
O13 C51 C49 122(3) . . ?
O14 C51 C49 114(3) . . ?
C51 O14 C52 115(3) . . ?
O14 C52 C53 123(3) . . ?
O14 C52 C57 117(3) . . ?
C53 C52 C57 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
O15 C55 C56 124(3) . . ?
O15 C55 C54 116(3) . . ?
C56 C55 C54 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
O16 C58 O15 136(3) . . ?
O16 C58 C60 116(3) . . ?
O15 C58 C60 106(3) . . ?
C58 O15 C55 112(3) . . ?
C59 N10 C63 120.0 . . ?
C59 N10 Pd3 118.6(18) . . ?
C63 N10 Pd3 121.3(18) . . ?
N10 C59 C60 120.0 . . ?
N10 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C58 119(3) . . ?
C59 C60 C58 121(3) . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 N10 120.0 . . ?
C62 C63 H63 120.0 . . ?
N10 C63 H63 120.0 . . ?
C64 N9 C68 120.0 . . ?
C64 N9 Pd3 124(2) . . ?
C68 N9 Pd3 115(2) . . ?
C65 C64 N9 120.0 . . ?
C65 C64 H64 120.0 . . ?
N9 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C69 116(3) . . ?
C66 C67 C69 123(3) . . ?
C67 C68 N9 120.0 . . ?
C67 C68 H68 120.0 . . ?
N9 C68 H68 120.0 . . ?
O23 C69 O24 124(5) . . ?
O23 C69 C67 117(4) . . ?
O24 C69 C67 109(3) . . ?
C70 N4 C74 120.0 . . ?
C70 N4 Pd1 124.2(19) . . ?
C74 N4 Pd1 115.6(19) . . ?
C71 C70 N4 120.0 . . ?
C71 C70 H70 120.0 . . ?
N4 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 C86 127(3) . . ?
C74 C73 C86 112(3) . . ?
C73 C74 N4 120.0 . . ?
C73 C74 H74 120.0 . . ?
N4 C74 H74 120.0 . . ?
C75 N3 C79 120.0 . . ?
C75 N3 Pd1 115.9(16) . . ?
C79 N3 Pd1 124.1(16) . . ?
N3 C75 C76 120.0 . . ?
N3 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 C87 122(2) . . ?
C75 C76 C87 116(2) . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 N3 120.0 . . ?
C78 C79 H79 120.0 . . ?
N3 C79 H79 120.0 . . ?
C80 N11 C84 120.0 . . ?
C80 N11 Pd3 112(3) . . ?
C84 N11 Pd3 127(3) . . ?
C81 C80 N11 120.0 . . ?
C81 C80 H80 120.0 . . ?
N11 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C85 122(3) . . ?
C82 C81 C85 116(3) . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 N11 120.0 . . ?
C83 C84 H84 120.0 . . ?
N11 C84 H84 120.0 . . ?
O18 C85 O17 121(3) . . ?
O18 C85 C81 120(3) . . ?
O17 C85 C81 108(3) . . ?
C85 O17 C91 116(6) . 7 ?
O20 C86 O19 118(4) . . ?
O20 C86 C73 121(4) . . ?
O19 C86 C73 107(3) . . ?
C86 O19 C101 128(5) . 7 ?
O22 C87 O21 121(3) . . ?
O22 C87 C76 119(3) . . ?
O21 C87 C76 110(2) . . ?
C87 O21 C94 121(2) . . ?
C89 C88 C93 120.0 . . ?
C89 C88 H88 120.0 . . ?
C93 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 O17 128(2) . 7 ?
C92 C91 O17 111(2) . 7 ?
C93 C92 C91 120.0 . . ?
C93 C92 C97 120.0 . . ?
C91 C92 C97 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 C88 120.0 . . ?
C92 C93 C88 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 O21 89.2(15) . . ?
C95 C94 O21 149.4(15) . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C92 120.0 . . ?
C96 C97 H97 120.0 . . ?
C92 C97 H97 120.0 . . ?
C99 C98 C103 120.0 . . ?
C99 C98 H98 120.0 . . ?
C103 C98 H98 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 O19 114(2) . 7 ?
C100 C101 O19 123(2) . 7 ?
C103 C102 C101 120.0 . . ?
C103 C102 C107 120.0 . . ?
C101 C102 C107 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 C98 120.0 . . ?
C102 C103 C98 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 O24 145(2) . . ?
C103 C104 O24 95(2) . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C102 120.0 . . ?
C106 C107 H107 120.0 . . ?
C102 C107 H107 120.0 . . ?
C69 O24 C104 110(4) . . ?
O40 S1 C108 106(2) . . ?
O40 S1 C109 103(2) . . ?
C108 S1 C109 112(3) . . ?
S1 C108 H10A 109.5 . . ?
S1 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
S1 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
S1 C109 H10D 109.5 . . ?
S1 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
S1 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
O41 S2 C110 105.3(19) . . ?
O41 S2 C111 106.0(19) . . ?
C110 S2 C111 107(2) . . ?
S2 C110 H11A 109.5 . . ?
S2 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
S2 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
S2 C111 H11D 109.5 . . ?
S2 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
S2 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O42 S3 C112 117(3) . . ?
O42 S3 C113 112(2) . . ?
C112 S3 C113 101.0(17) . . ?
S3 C112 H12A 109.5 . . ?
S3 C112 H12B 109.5 . . ?
H12A C112 H12B 109.5 . . ?
S3 C112 H12C 109.5 . . ?
H12A C112 H12C 109.5 . . ?
H12B C112 H12C 109.5 . . ?
S3 C113 H12D 109.5 . . ?
S3 C113 H12E 109.5 . . ?
H12D C113 H12E 109.5 . . ?
S3 C113 H12F 109.5 . . ?
H12D C113 H12F 109.5 . . ?
H12E C113 H12F 109.5 . . ?
O25 N12 O26 113(2) . . ?
O25 N12 O26 113(2) . 7_556 ?
O26 N12 O26 134(5) . 7_556 ?
O25 N12 O27 112(2) . . ?
O26 N12 O27 112(2) . . ?
O26 N12 O27 48(3) 7_556 . ?
O25 N12 O27 113(2) . 7_556 ?
O26 N12 O27 48(3) . 7_556 ?
O26 N12 O27 112(2) 7_556 7_556 ?
O27 N12 O27 135(5) . 7_556 ?
O27 O26 N12 67(2) 7_556 . ?
O26 O27 N12 65(2) 7_556 . ?
O29 N13 O28 112(3) . . ?
O29 N13 O30 113(3) . . ?
O28 N13 O30 116(4) . . ?
O33 N14 O32 121(3) . . ?
O33 N14 O31 118(3) . . ?
O32 N14 O31 120(3) . . ?
O35 N15 O36 117(4) . . ?
O35 N15 O34 119(4) . . ?
O36 N15 O34 119(4) . . ?
O37 N16 O38 118(4) . . ?
O37 N16 O39 116(4) . . ?
O38 N16 O39 117(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N3 2.01(2) . ?
Pd1 N4 2.020(10) . ?
Pd1 N1 2.025(17) . ?
Pd1 N2 2.050(16) . ?
Pd2 N6 1.90(3) . ?
Pd2 N5 2.001(17) 7 ?
Pd2 N5 2.001(17) . ?
Pd2 N7 2.04(3) . ?
Pd3 N9 2.023(10) . ?
Pd3 N10 2.023(12) . ?
Pd3 N11 2.031(13) . ?
Pd3 N8 2.030(12) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C6 1.49(2) . ?
C5 H5 0.9500 . ?
C6 O1 1.20(2) . ?
C6 O2 1.34(2) . ?
O2 C7 1.34(2) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 O3 1.30(3) . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
O3 C13 1.30(2) . ?
O4 C13 1.20(2) . ?
C13 C15 1.48(2) . ?
N5 C14 1.3900 . ?
N5 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C19 1.48(2) . ?
C18 H18 0.9500 . ?
C19 O5 1.22(2) . ?
C19 O6 1.36(2) . ?
O6 C20 1.43(3) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 O7 1.30(3) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
O7 C26 1.35(2) . ?
O8 C26 1.19(2) . ?
C26 C28 1.52(3) . ?
N8 C27 1.3900 . ?
N8 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
N2 C32 1.3900 . ?
N2 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 C37 1.51(2) . ?
C36 H36 0.9500 . ?
O9 C37 1.21(2) . ?
O10 C37 1.33(2) . ?
O10 C38 1.36(2) . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 O11 1.49(2) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
O11 C44 1.37(2) . ?
O12 C44 1.21(2) . ?
C44 C46 1.49(2) . ?
N6 C45 1.33(2) 7 ?
N6 C45 1.33(2) . ?
C45 C46 1.39(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
N7 C48 1.31(2) 7 ?
N7 C48 1.31(2) . ?
C48 C49 1.39(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.37(2) . ?
C49 C51 1.50(3) . ?
C50 H50 0.9500 . ?
C51 O13 1.19(2) . ?
C51 O14 1.30(2) . ?
O14 C52 1.34(3) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 O15 1.38(3) . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 O16 1.18(2) . ?
C58 O15 1.33(3) . ?
C58 C60 1.46(3) . ?
N10 C59 1.3900 . ?
N10 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
N9 C64 1.3900 . ?
N9 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 C69 1.47(3) . ?
C68 H68 0.9500 . ?
C69 O23 1.19(3) . ?
C69 O24 1.33(3) . ?
N4 C70 1.3900 . ?
N4 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 C86 1.48(3) . ?
C74 H74 0.9500 . ?
N3 C75 1.3900 . ?
N3 C79 1.3900 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 C87 1.48(3) . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 C79 1.3900 . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
N11 C80 1.3900 . ?
N11 C84 1.3900 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C81 C85 1.46(3) . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 O18 1.22(3) . ?
C85 O17 1.36(3) . ?
O17 C91 1.5(4) 7 ?
C86 O20 1.22(3) . ?
C86 O19 1.38(3) . ?
O19 C101 1.7(6) 7 ?
C87 O22 1.21(2) . ?
C87 O21 1.39(3) . ?
O21 C94 1.61(2) . ?
C88 C89 1.3900 . ?
C88 C93 1.3900 . ?
C88 H88 0.9500 . ?
C89 C90 1.3900 . ?
C89 H89 0.9500 . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 C103 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C104 O24 1.42(5) . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
S1 O40 1.45(2) . ?
S1 C108 1.74(3) . ?
S1 C109 1.75(3) . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
S2 O41 1.52(2) . ?
S2 C110 1.75(2) . ?
S2 C111 1.78(3) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
S3 O42 1.48(2) . ?
S3 C112 1.74(3) . ?
S3 C113 1.78(3) . ?
C112 H12A 0.9800 . ?
C112 H12B 0.9800 . ?
C112 H12C 0.9800 . ?
C113 H12D 0.9800 . ?
C113 H12E 0.9800 . ?
C113 H12F 0.9800 . ?
N12 O25 1.26(3) . ?
N12 O26 1.27(2) . ?
N12 O26 1.27(2) 7_556 ?
N12 O27 1.29(2) . ?
N12 O27 1.29(2) 7_556 ?
O26 O27 1.04(6) 7_556 ?
N13 O29 1.24(3) . ?
N13 O28 1.28(3) . ?
N13 O30 1.28(3) . ?
N14 O33 1.23(2) . ?
N14 O32 1.24(2) . ?
N14 O31 1.27(2) . ?
N15 O35 1.25(3) . ?
N15 O36 1.26(3) . ?
N15 O34 1.26(3) . ?
N16 O37 1.24(3) . ?
N16 O38 1.26(3) . ?
N16 O39 1.26(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N14 0.95 2.64 3.53(4) 154.7 3_454 yes
C1 H1 O33 0.95 2.32 3.25(3) 164.2 3_454 yes
C2 H2 O32 0.95 2.47 3.19(3) 132.3 4_455 yes
C5 H5 O40 0.95 2.56 3.33(4) 138.7 3_454 yes
C8 H8 O26 0.95 2.60 3.30(4) 131.3 3_454 yes
C8 H8 O27 0.95 2.22 3.09(3) 151.4 4_455 yes
C9 H9 O9 0.95 2.63 3.26(3) 124.4 8 yes
C14 H14 S2 0.95 3.00 3.89(2) 157.5 7 yes
C14 H14 O41 0.95 2.32 3.12(4) 141.3 7 yes
C18 H18 O41 0.95 2.58 3.34(3) 137.2 . yes
C24 H24 O33 0.95 2.64 3.45(3) 143.7 . yes
C27 H27 O42 0.95 2.39 3.22(4) 145.3 . yes
C32 H32 O31 0.95 2.64 3.42(3) 140.5 3_454 yes
C36 H36 O40 0.95 2.58 3.36(4) 139.7 3_454 yes
C40 H40 O37 0.95 2.47 3.19(6) 132.2 7 yes
C43 H43 O26 0.95 2.63 3.39(4) 137.5 3_454 yes
C45 H45 O41 0.95 2.37 3.19(4) 144.1 7 yes
C48 H48 O41 0.95 2.43 3.24(4) 143.1 . yes
C56 H56 O31 0.95 2.41 3.30(3) 155.7 . yes
C59 H59 O42 0.95 2.61 3.37(4) 137.5 . yes
C62 H62 O1 0.95 2.41 2.96(3) 116.4 4 yes
C62 H62 O35 0.95 2.79 3.37(14) 120.7 7_556 yes
C63 H63 N15 0.95 2.63 3.50(12) 153.0 7_556 yes
C63 H63 O35 0.95 2.64 3.30(14) 127.1 7_556 yes
C64 H64 O36 0.95 2.71 3.51(14) 142.3 7_556 yes
C68 H68 O42 0.95 2.53 3.37(4) 146.6 . yes
C70 H70 O31 0.95 2.39 3.19(3) 140.8 3_454 yes
C74 H74 O40 0.95 2.48 3.33(4) 148.8 3_454 yes
C75 H75 O40 0.95 2.38 3.21(4) 146.0 3_454 yes
C79 H79 O31 0.95 2.37 3.14(3) 138.1 3_454 yes
C80 H80 O42 0.95 2.38 3.23(4) 149.0 . yes
C108 H10B O10 0.98 2.66 3.17(5) 112.8 2 yes
C109 H10F O20 0.98 2.63 3.47(7) 144.0 2 yes
C110 H11C O11 0.98 2.54 3.16(4) 120.8 7 yes
C111 H11E O14 0.98 2.59 3.47(5) 149.6 . yes
C112 H12B O23 0.98 2.60 3.50(6) 152.2 . yes
C1 H1 N14 0.95 2.64 3.53(4) 154.7 3_454 yes
C1 H1 O33 0.95 2.32 3.25(3) 164.2 3_454 yes
C2 H2 O32 0.95 2.47 3.19(3) 132.3 4_455 yes
C5 H5 O40 0.95 2.56 3.33(4) 138.7 3_454 yes
C8 H8 O26 0.95 2.60 3.30(4) 131.3 3_454 yes
C8 H8 O27 0.95 2.22 3.09(3) 151.4 4_455 yes
C9 H9 O9 0.95 2.63 3.26(3) 124.4 8 yes
C14 H14 S2 0.95 3.00 3.89(2) 157.5 7 yes
C14 H14 O41 0.95 2.32 3.12(4) 141.3 7 yes
C18 H18 O41 0.95 2.58 3.34(3) 137.2 . yes
C24 H24 O33 0.95 2.64 3.45(3) 143.7 . yes
C27 H27 O42 0.95 2.39 3.22(4) 145.3 . yes
C32 H32 O31 0.95 2.64 3.42(3) 140.5 3_454 yes
C36 H36 O40 0.95 2.58 3.36(4) 139.7 3_454 yes
C40 H40 O37 0.95 2.47 3.19(6) 132.2 7 yes
C43 H43 O26 0.95 2.63 3.39(4) 137.5 3_454 yes
C45 H45 O41 0.95 2.37 3.19(4) 144.1 7 yes
C48 H48 O41 0.95 2.43 3.24(4) 143.1 . yes
C56 H56 O31 0.95 2.41 3.30(3) 155.7 . yes
C59 H59 O42 0.95 2.61 3.37(4) 137.5 . yes
C62 H62 O1 0.95 2.41 2.96(3) 116.4 4 yes
C62 H62 O35 0.95 2.79 3.37(14) 120.7 7_556 yes
C63 H63 N15 0.95 2.63 3.50(12) 153.0 7_556 yes
C63 H63 O34 0.95 2.41 3.25(14) 146.7 7_556 yes
C63 H63 O35 0.95 2.64 3.30(14) 127.1 7_556 yes
C68 H68 O42 0.95 2.53 3.37(4) 146.6 . yes
C70 H70 O31 0.95 2.39 3.19(3) 140.8 3_454 yes
C74 H74 O40 0.95 2.48 3.33(4) 148.8 3_454 yes
C75 H75 O40 0.95 2.38 3.21(4) 146.0 3_454 yes
C79 H79 O31 0.95 2.37 3.14(3) 138.1 3_454 yes
C80 H80 O42 0.95 2.38 3.23(4) 149.0 . yes
C108 H10B O10 0.98 2.66 3.17(5) 112.8 2 yes
C109 H10F O20 0.98 2.63 3.47(7) 144.0 2 yes
C110 H11C O11 0.98 2.54 3.16(4) 120.8 7 yes
C111 H11E O14 0.98 2.59 3.47(5) 149.6 . yes
C112 H12B O23 0.98 2.60 3.50(6) 152.2 . yes
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.0 . . . . ?
Pd1 N1 C1 C2 -179.8(14) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C6 180(3) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C6 C4 C5 N1 -180(2) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
Pd1 N1 C5 C4 179.8(15) . . . . ?
C5 C4 C6 O1 -176(3) . . . . ?
C3 C4 C6 O1 4(4) . . . . ?
C5 C4 C6 O2 -12(4) . . . . ?
C3 C4 C6 O2 169(2) . . . . ?
O1 C6 O2 C7 -5(6) . . . . ?
C4 C6 O2 C7 -165(3) . . . . ?
C6 O2 C7 C8 73(3) . . . . ?
C6 O2 C7 C12 -108(3) . . . . ?
O2 C7 C8 C9 178(2) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 O3 -176(3) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
O3 C10 C11 C12 177(2) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
O2 C7 C12 C11 -178(3) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C9 C10 O3 C13 -59(4) . . . . ?
C11 C10 O3 C13 125(3) . . . . ?
C10 O3 C13 O4 0(7) . . . . ?
C10 O3 C13 C15 167(3) . . . . ?
C18 N5 C14 C15 0.0 . . . . ?
Pd2 N5 C14 C15 178.4(15) . . . . ?
N5 C14 C15 C16 0.0 . . . . ?
N5 C14 C15 C13 -177(3) . . . . ?
O4 C13 C15 C14 170(3) . . . . ?
O3 C13 C15 C14 -1(4) . . . . ?
O4 C13 C15 C16 -6(4) . . . . ?
O3 C13 C15 C16 -177(2) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C13 C15 C16 C17 176(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C19 173(3) . . . . ?
C16 C17 C18 N5 0.0 . . . . ?
C19 C17 C18 N5 -173(3) . . . . ?
C14 N5 C18 C17 0.0 . . . . ?
Pd2 N5 C18 C17 -178.3(15) . . . . ?
C16 C17 C19 O5 22(5) . . . . ?
C18 C17 C19 O5 -165(3) . . . . ?
C16 C17 C19 O6 -176(2) . . . . ?
C18 C17 C19 O6 -3(4) . . . . ?
O5 C19 O6 C20 -20(6) . . . . ?
C17 C19 O6 C20 -180(3) . . . . ?
C19 O6 C20 C21 117(3) . . . . ?
C19 O6 C20 C25 -82(3) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
O6 C20 C21 C22 160(3) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 O7 -175(3) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
O7 C23 C24 C25 176(3) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
O6 C20 C25 C24 -160(3) . . . . ?
C24 C23 O7 C26 94(3) . . . . ?
C22 C23 O7 C26 -90(3) . . . . ?
C23 O7 C26 O8 -26(6) . . . . ?
C23 O7 C26 C28 -171(3) . . . . ?
C31 N8 C27 C28 0.0 . . . . ?
Pd3 N8 C27 C28 178.6(15) . . . . ?
N8 C27 C28 C29 0.0 . . . . ?
N8 C27 C28 C26 -175(3) . . . . ?
O8 C26 C28 C29 6(5) . . . . ?
O7 C26 C28 C29 156(2) . . . . ?
O8 C26 C28 C27 -179(3) . . . . ?
O7 C26 C28 C27 -29(4) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C26 C28 C29 C30 175(3) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 N8 0.0 . . . . ?
C27 N8 C31 C30 0.0 . . . . ?
Pd3 N8 C31 C30 -178.5(16) . . . . ?
C36 N2 C32 C33 0.0 . . . . ?
Pd1 N2 C32 C33 176.4(14) . . . . ?
N2 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C37 168(3) . . . . ?
C34 C35 C36 N2 0.0 . . . . ?
C37 C35 C36 N2 -168(2) . . . . ?
C32 N2 C36 C35 0.0 . . . . ?
Pd1 N2 C36 C35 -176.5(14) . . . . ?
C38 O10 C37 O9 -29(6) . . . . ?
C38 O10 C37 C35 176(2) . . . . ?
C36 C35 C37 O9 -178(3) . . . . ?
C34 C35 C37 O9 14(4) . . . . ?
C36 C35 C37 O10 -20(4) . . . . ?
C34 C35 C37 O10 172(2) . . . . ?
C37 O10 C38 C39 114(3) . . . . ?
C37 O10 C38 C43 -67(3) . . . . ?
O10 C38 C39 C40 179(2) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C39 C40 C41 O11 -169(2) . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
O11 C41 C42 C43 169.5(18) . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
O10 C38 C43 C42 -179(2) . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C42 C41 O11 C44 98(2) . . . . ?
C40 C41 O11 C44 -93(2) . . . . ?
C41 O11 C44 O12 -1(5) . . . . ?
C41 O11 C44 C46 -176(2) . . . . ?
C45 N6 C45 C46 4(2) 7 . . . ?
Pd2 N6 C45 C46 -176(2) . . . . ?
N6 C45 C46 C47 -7(4) . . . . ?
N6 C45 C46 C44 174(3) . . . . ?
O12 C44 C46 C47 -11(5) . . . . ?
O11 C44 C46 C47 165(2) . . . . ?
O12 C44 C46 C45 168(3) . . . . ?
O11 C44 C46 C45 -16(4) . . . . ?
C45 C46 C47 C46 4(2) . . . 7 ?
C44 C46 C47 C46 -178(3) . . . 7 ?
C48 N7 C48 C49 3(3) 7 . . . ?
Pd2 N7 C48 C49 -177(3) . . . . ?
N7 C48 C49 C50 -6(6) . . . . ?
N7 C48 C49 C51 179(3) . . . . ?
C48 C49 C50 C49 3(3) . . . 7 ?
C51 C49 C50 C49 177(5) . . . 7 ?
C50 C49 C51 O13 12(7) . . . . ?
C48 C49 C51 O13 -174(4) . . . . ?
C50 C49 C51 O14 -174(3) . . . . ?
C48 C49 C51 O14 0(6) . . . . ?
O13 C51 O14 C52 3(6) . . . . ?
C49 C51 O14 C52 -171(3) . . . . ?
C51 O14 C52 C53 -106(3) . . . . ?
C51 O14 C52 C57 82(4) . . . . ?
O14 C52 C53 C54 -172(3) . . . . ?
C57 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 O15 179(3) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
O15 C55 C56 C57 -179(3) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
O14 C52 C57 C56 172(3) . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
O16 C58 O15 C55 7(8) . . . . ?
C60 C58 O15 C55 170(3) . . . . ?
C56 C55 O15 C58 -83(4) . . . . ?
C54 C55 O15 C58 98(3) . . . . ?
C63 N10 C59 C60 0.0 . . . . ?
Pd3 N10 C59 C60 -177.6(18) . . . . ?
N10 C59 C60 C61 0.0 . . . . ?
N10 C59 C60 C58 178(3) . . . . ?
O16 C58 C60 C61 -23(5) . . . . ?
O15 C58 C60 C61 170(2) . . . . ?
O16 C58 C60 C59 160(3) . . . . ?
O15 C58 C60 C59 -7(4) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C58 C60 C61 C62 -178(3) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 N10 0.0 . . . . ?
C59 N10 C63 C62 0.0 . . . . ?
Pd3 N10 C63 C62 177.5(18) . . . . ?
C68 N9 C64 C65 0.0 . . . . ?
Pd3 N9 C64 C65 -165(3) . . . . ?
N9 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C69 -171(5) . . . . ?
C66 C67 C68 N9 0.0 . . . . ?
C69 C67 C68 N9 172(4) . . . . ?
C64 N9 C68 C67 0.0 . . . . ?
Pd3 N9 C68 C67 166(2) . . . . ?
C68 C67 C69 O23 -11(8) . . . . ?
C66 C67 C69 O23 161(5) . . . . ?
C68 C67 C69 O24 -159(4) . . . . ?
C66 C67 C69 O24 13(7) . . . . ?
C74 N4 C70 C71 0.0 . . . . ?
Pd1 N4 C70 C71 176(2) . . . . ?
N4 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C71 C72 C73 C86 169(4) . . . . ?
C72 C73 C74 N4 0.0 . . . . ?
C86 C73 C74 N4 -171(3) . . . . ?
C70 N4 C74 C73 0.0 . . . . ?
Pd1 N4 C74 C73 -176.0(18) . . . . ?
C79 N3 C75 C76 0.0 . . . . ?
Pd1 N3 C75 C76 179.1(17) . . . . ?
N3 C75 C76 C77 0.0 . . . . ?
N3 C75 C76 C87 164(3) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C87 C76 C77 C78 -163(3) . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 N3 0.0 . . . . ?
C75 N3 C79 C78 0.0 . . . . ?
Pd1 N3 C79 C78 -179.0(18) . . . . ?
C84 N11 C80 C81 0.0 . . . . ?
Pd3 N11 C80 C81 -171(2) . . . . ?
N11 C80 C81 C82 0.0 . . . . ?
N11 C80 C81 C85 -164(4) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C85 C81 C82 C83 165(4) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 N11 0.0 . . . . ?
C80 N11 C84 C83 0.0 . . . . ?
Pd3 N11 C84 C83 169(2) . . . . ?
C80 C81 C85 O18 139(4) . . . . ?
C82 C81 C85 O18 -26(7) . . . . ?
C80 C81 C85 O17 -7(6) . . . . ?
C82 C81 C85 O17 -171(3) . . . . ?
O18 C85 O17 C91 7(12) . . . 7 ?
C81 C85 O17 C91 152(10) . . . 7 ?
C72 C73 C86 O20 -177(4) . . . . ?
C74 C73 C86 O20 -7(6) . . . . ?
C72 C73 C86 O19 -37(5) . . . . ?
C74 C73 C86 O19 132(3) . . . . ?
O20 C86 O19 C101 -35(16) . . . 7 ?
C73 C86 O19 C101 -175(15) . . . 7 ?
C77 C76 C87 O22 -20(6) . . . . ?
C75 C76 C87 O22 177(4) . . . . ?
C77 C76 C87 O21 -165(3) . . . . ?
C75 C76 C87 O21 32(4) . . . . ?
O22 C87 O21 C94 -15(7) . . . . ?
C76 C87 O21 C94 130(3) . . . . ?
C93 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C89 C90 C91 O17 -171(3) . . . 7 ?
C90 C91 C92 C93 0.0 . . . . ?
O17 C91 C92 C93 172(2) 7 . . . ?
C90 C91 C92 C97 180.0 . . . . ?
O17 C91 C92 C97 -8(2) 7 . . . ?
C91 C92 C93 C94 180.0 . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
C91 C92 C93 C88 0.0 . . . . ?
C97 C92 C93 C88 180.0 . . . . ?
C89 C88 C93 C94 180.0 . . . . ?
C89 C88 C93 C92 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C88 C93 C94 C95 180.0 . . . . ?
C92 C93 C94 O21 -170.2(18) . . . . ?
C88 C93 C94 O21 9.8(18) . . . . ?
C87 O21 C94 C93 110(3) . . . . ?
C87 O21 C94 C95 -54(5) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
O21 C94 C95 C96 160(4) . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C92 0.0 . . . . ?
C93 C92 C97 C96 0.0 . . . . ?
C91 C92 C97 C96 180.0 . . . . ?
C103 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C99 C100 C101 O19 -162(3) . . . 7 ?
C100 C101 C102 C103 0.0 . . . . ?
O19 C101 C102 C103 164(3) 7 . . . ?
C100 C101 C102 C107 180.0 . . . . ?
O19 C101 C102 C107 -16(3) 7 . . . ?
C101 C102 C103 C104 180.0 . . . . ?
C107 C102 C103 C104 0.0 . . . . ?
C101 C102 C103 C98 0.0 . . . . ?
C107 C102 C103 C98 180.0 . . . . ?
C99 C98 C103 C104 180.0 . . . . ?
C99 C98 C103 C102 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C98 C103 C104 C105 180.0 . . . . ?
C102 C103 C104 O24 175(3) . . . . ?
C98 C103 C104 O24 -5(3) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
O24 C104 C105 C106 -171(5) . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C102 0.0 . . . . ?
C103 C102 C107 C106 0.0 . . . . ?
C101 C102 C107 C106 180.0 . . . . ?
O23 C69 O24 C104 57(9) . . . . ?
C67 C69 O24 C104 -157(4) . . . . ?
C105 C104 O24 C69 65(6) . . . . ?
C103 C104 O24 C69 -107(4) . . . . ?
O25 N12 O26 O27 100(4) . . . 7_556 ?
O26 N12 O26 O27 -80(4) 7_556 . . 7_556 ?
O27 N12 O26 O27 -132(6) . . . 7_556 ?
O25 N12 O27 O26 -101(4) . . . 7_556 ?
O26 N12 O27 O26 130(6) . . . 7_556 ?
O27 N12 O27 O26 79(4) 7_556 . . 7_556 ?
