#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180051 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/45/7034587.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_7034587
loop_
_publ_author_name
'Ganta, Sudhakar'
'Chand, Dillip Kumar'
_publ_section_title
;
 Nanoscale metallogel via self-assembly of self-assembled trinuclear
 coordination rings: multi-stimuli-responsive soft materials.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15181
_journal_page_last               15188
_journal_paper_doi               10.1039/c4dt03715d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C80 H84 N30 O22 Pd3 S4'
_chemical_formula_weight         2265.21
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2014-09-12 deposited with the CCDC.
2015-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.2210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.1846(11)
_cell_length_b                   15.5125(5)
_cell_length_c                   20.9162(6)
_cell_measurement_reflns_used    8534
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.636
_cell_measurement_theta_min      1.634
_cell_volume                     9976.2(5)
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.636
_diffrn_reflns_theta_min         1.634
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  9210
_exptl_absorpt_correction_T_min  8016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         11572
_refine_ls_number_restraints     657
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1117P)²+26.1926P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8534
_reflns_number_total             11572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03715d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7034587.cif.'
_cod_database_code               7034587
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.06900(16) 0.5721(3) 0.7300(3) 0.0608(12) Uani 1 1 d . . . . .
H2 H 0.0620 0.5148 0.7311 0.073 Uiso 1 1 calc R U . . .
C3 C 0.10269(17) 0.6002(3) 0.7274(3) 0.0650(13) Uani 1 1 d . . . . .
H3 H 0.1230 0.5660 0.7267 0.078 Uiso 1 1 calc R U . . .
C1 C 0.06691(14) 0.7113(3) 0.7274(3) 0.0502(10) Uani 1 1 d . . . . .
H1 H 0.0583 0.7678 0.7263 0.060 Uiso 1 1 calc R U . . .
C4 C 0.13136(16) 0.7452(3) 0.7270(3) 0.0584(12) Uani 1 1 d . . . . .
C5 C 0.1523(2) 0.7208(4) 0.6924(4) 0.0859(19) Uani 1 1 d . . . . .
H5 H 0.1471 0.6672 0.6689 0.103 Uiso 1 1 calc R U . . .
C6 C 0.1814(3) 0.7781(5) 0.6935(5) 0.117(3) Uani 1 1 d . . . . .
H6 H 0.1954 0.7627 0.6697 0.141 Uiso 1 1 calc R U . . .
C7 C 0.1899(3) 0.8576(4) 0.7292(5) 0.096(2) Uani 1 1 d . . . . .
H7 H 0.2099 0.8950 0.7306 0.115 Uiso 1 1 calc R U . . .
C8 C 0.16832(16) 0.8805(3) 0.7627(3) 0.0596(12) Uani 1 1 d . . . . .
C9 C 0.13923(15) 0.8247(3) 0.7619(3) 0.0516(10) Uani 1 1 d . . . . .
H9 H 0.1249 0.8407 0.7850 0.062 Uiso 1 1 calc DR U . . .
C11 C 0.21132(17) 1.0148(4) 0.8238(4) 0.0715(15) Uani 1 1 d . . . . .
H11 H 0.2344 1.0039 0.8193 0.086 Uiso 1 1 calc R U . . .
C12 C 0.20651(18) 1.0845(4) 0.8568(4) 0.0759(16) Uani 1 1 d . . . . .
H12 H 0.2260 1.1300 0.8798 0.091 Uiso 1 1 calc R U . . .
C10 C 0.15074(15) 1.0042(3) 0.8164(3) 0.0588(12) Uani 1 1 d . . . . .
H10 H 0.1245 0.9831 0.8057 0.071 Uiso 1 1 calc R U . . .
C14 C 0.14345(16) 1.3097(3) 0.7996(3) 0.0590(12) Uani 1 1 d . . . . .
H14 H 0.1716 1.3278 0.8371 0.071 Uiso 1 1 calc R U . . .
C15 C 0.11618(16) 1.3487(3) 0.7309(3) 0.0587(12) Uani 1 1 d . . . . .
H15 H 0.1219 1.3975 0.7122 0.070 Uiso 1 1 calc R U . . .
C13 C 0.08400(15) 1.2356(3) 0.7410(3) 0.0538(10) Uani 1 1 d . . . . .
H13 H 0.0633 1.1936 0.7294 0.065 Uiso 1 1 calc R U . . .
C16 C 0.03887(16) 1.3220(3) 0.6229(3) 0.0551(11) Uani 1 1 d . . . . .
C17 C 0.0392(2) 1.3654(4) 0.5651(4) 0.0776(17) Uani 1 1 d . . . . .
H17 H 0.0654 1.3793 0.5716 0.093 Uiso 1 1 calc R U . . .
C18 C 0.0001(2) 1.3876(5) 0.4979(4) 0.088(2) Uani 1 1 d . . . . .
H18 H 0.0002 1.4176 0.4594 0.106 Uiso 1 1 calc R U . . .
C19 C -0.0394(2) 1.3661(4) 0.4866(3) 0.0778(17) Uani 1 1 d . . . . .
H19 H -0.0656 1.3810 0.4411 0.093 Uiso 1 1 calc R U . . .
C20 C 0.03883(16) 1.3219(3) 0.9553(3) 0.0533(10) Uani 1 1 d . . . . .
C21 C -0.00003(15) 1.3001(3) 0.6126(3) 0.0500(10) Uani 1 1 d . . . . .
H21 H -0.0001 1.2706 0.6512 0.060 Uiso 1 1 calc R U . . .
C24 C 0.08374(15) 1.2359(3) 0.9266(3) 0.0527(10) Uani 1 1 d . . . . .
H24 H 0.0629 1.1944 0.8964 0.063 Uiso 1 1 calc R U . . .
N8 N 0.07816(12) 1.3019(2) 0.9627(2) 0.0502(8) Uani 1 1 d . . . . .
C23 C 0.11606(17) 1.3486(3) 1.0016(3) 0.0599(12) Uani 1 1 d . . . . .
H23 H 0.1218 1.3974 1.0317 0.072 Uiso 1 1 calc R U . . .
C22 C 0.14378(16) 1.3093(3) 0.9875(3) 0.0581(11) Uani 1 1 d . . . . .
H22 H 0.1720 1.3271 1.0064 0.070 Uiso 1 1 calc R U . . .
C26 C 0.20631(19) 1.0845(4) 1.0566(3) 0.0767(16) Uani 1 1 d . . . . .
H26 H 0.2258 1.1302 1.0731 0.092 Uiso 1 1 calc R U . . .
C27 C 0.21117(18) 1.0151(4) 1.0985(3) 0.0727(15) Uani 1 1 d . . . . .
H27 H 0.2344 1.0042 1.1491 0.087 Uiso 1 1 calc R U . . .
C25 C 0.15052(16) 1.0044(3) 0.9852(3) 0.0596(12) Uani 1 1 d . . . . .
H25 H 0.1241 0.9836 0.9435 0.072 Uiso 1 1 calc R U . . .
C28 C 0.16820(16) 0.8807(3) 1.0740(2) 0.0586(12) Uani 1 1 d . . . . .
C29 C 0.1899(2) 0.8579(4) 1.1505(3) 0.093(2) Uani 1 1 d . . . . .
H29 H 0.2097 0.8955 1.1891 0.112 Uiso 1 1 calc R U . . .
C30 C 0.1817(3) 0.7779(5) 1.1694(3) 0.115(3) Uani 1 1 d . . . . .
H30 H 0.1960 0.7621 1.2211 0.138 Uiso 1 1 calc R U . . .
C31 C 0.1524(2) 0.7204(4) 1.1120(3) 0.0844(19) Uani 1 1 d . . . . .
H31 H 0.1471 0.6667 1.1249 0.101 Uiso 1 1 calc R U . . .
C32 C 0.13154(16) 0.7451(3) 1.0361(3) 0.0576(11) Uani 1 1 d . . . . .
C33 C 0.13903(15) 0.8249(3) 1.0165(2) 0.0525(10) Uani 1 1 d . . . . .
H33 H 0.1245 0.8410 0.9649 0.063 Uiso 1 1 calc R U . . .
C35 C 0.10248(17) 0.5998(3) 0.9778(3) 0.0649(13) Uani 1 1 d . . . . .
H35 H 0.1226 0.5655 1.0191 0.078 Uiso 1 1 calc R U . . .
C36 C 0.06906(17) 0.5721(3) 0.9082(3) 0.0624(12) Uani 1 1 d . . . . .
H36 H 0.0621 0.5149 0.8930 0.075 Uiso 1 1 calc R U . . .
C34 C 0.06703(14) 0.7110(3) 0.9060(2) 0.0510(10) Uani 1 1 d . . . . .
H34 H 0.0586 0.7675 0.8895 0.061 Uiso 1 1 calc R U . . .
N1 N 0.04718(11) 0.6426(2) 0.7305(2) 0.0461(8) Uani 1 1 d . . . . .
N2 N 0.10119(12) 0.6882(2) 0.7261(2) 0.0508(8) Uani 1 1 d . . . . .
N3 N 0.17584(12) 0.9630(2) 0.7982(2) 0.0538(9) Uani 1 1 d . . . . .
N4 N 0.16800(11) 1.0769(2) 0.8506(2) 0.0499(8) Uani 1 1 d . . . . .
N5 N 0.12314(12) 1.2391(2) 0.8054(2) 0.0502(8) Uani 1 1 d . . . . .
N6 N 0.07811(12) 1.3018(2) 0.6938(2) 0.0507(8) Uani 1 1 d . . . . .
N7 N 0.12317(12) 1.2392(2) 0.9407(2) 0.0494(8) Uani 1 1 d . . . . .
N9 N 0.16800(11) 1.0772(2) 0.9855(2) 0.0499(8) Uani 1 1 d . . . . .
N10 N 0.17596(12) 0.9629(2) 1.0539(2) 0.0541(9) Uani 1 1 d . . . . .
N11 N 0.10128(12) 0.6883(2) 0.9763(2) 0.0513(8) Uani 1 1 d . . . . .
N12 N 0.04713(11) 0.6427(2) 0.8637(2) 0.0481(8) Uani 1 1 d . . . . .
Pd1 Pd 0.0000 0.64250(3) 0.7500 0.04150(13) Uani 1 2 d S T P . .
Pd2 Pd 0.14571(2) 1.15840(2) 0.89573(2) 0.04508(13) Uani 1 1 d . . . . .
N13 N 0.2500 0.2500 1.0000 0.156(6) Uani 1 2 d DS U P . .
O1 O 0.2243(4) 0.3145(8) 0.9692(6) 0.121(5) Uani 0.5 1 d D . P A 1
O2 O 0.2541(4) 0.2424(7) 1.0671(5) 0.143(6) Uani 0.5 1 d D . P A 1
O1' O 0.2313(9) 0.2980(18) 1.0193(17) 0.274(13) Uani 0.5 1 d D U P A 2
N14 N 0.0000 0.3917(4) 0.7500 0.0742(18) Uani 1 2 d DS TU P . .
O3 O 0.0000 0.4752(6) 0.7500 0.165(10) Uani 0.5 2 d DS TU P B 1
O4 O 0.0368(2) 0.3605(6) 0.7872(4) 0.077(2) Uani 0.5 1 d D U P B 1
O3' O 0.0000 0.3133(10) 0.7500 0.176(8) Uani 0.5 2 d DS TU P B 2
O4' O -0.0056(9) 0.4554(9) 0.7127(11) 0.206(8) Uani 0.5 1 d D U P B 2
N15 N 0.18245(17) 0.4998(4) 0.6828(3) 0.0810(15) Uani 1 1 d D U . . .
O9 O 0.14355(11) 0.5001(2) 0.6438(2) 0.0647(9) Uani 1 1 d D U . . .
O10 O 0.1997(4) 0.5312(11) 0.6528(9) 0.199(5) Uani 0.630(8) 1 d D U P C 1
O11 O 0.2009(4) 0.4683(11) 0.7458(6) 0.227(6) Uani 0.630(8) 1 d D U P C 1
O10' O 0.2053(6) 0.4403(13) 0.6797(16) 0.199(5) Uani 0.370(8) 1 d D U P C 2
O11' O 0.2066(6) 0.5549(13) 0.7318(11) 0.227(6) Uani 0.370(8) 1 d D U P C 2
N16 N 0.0671(12) 0.010(2) 0.5456(19) 0.361(14) Uani 0.430(14) 1 d D U P D 1
O12 O 0.0812(17) 0.063(3) 0.604(2) 0.328(14) Uani 0.430(14) 1 d D U P D 1
O13 O 0.0902(15) -0.059(2) 0.560(2) 0.318(14) Uani 0.430(14) 1 d D U P D 1
O14 O 0.0547(14) 0.048(3) 0.4805(19) 0.367(16) Uani 0.430(14) 1 d D U P D 1
N16A N 0.020(2) 0.151(3) 0.473(3) 0.382(18) Uani 0.242(10) 1 d D U P E 2
O12A O 0.043(2) 0.115(5) 0.541(3) 0.364(17) Uani 0.242(10) 1 d D U P E 2
O13A O 0.025(3) 0.117(6) 0.421(4) 0.385(19) Uani 0.242(10) 1 d D U P E 2
O14A O -0.020(2) 0.168(5) 0.448(4) 0.37(3) Uani 0.242(10) 1 d D U P E 2
N16B N 0.0631(15) -0.053(3) 0.603(2) 0.356(14) Uani 0.328(12) 1 d D U P F 3
O12B O 0.055(2) -0.079(4) 0.537(3) 0.338(18) Uani 0.328(12) 1 d D U P F 3
O13B O 0.0404(19) -0.087(4) 0.626(3) 0.357(17) Uani 0.328(12) 1 d D U P F 3
O14B O 0.075(2) 0.027(4) 0.622(4) 0.355(17) Uani 0.328(12) 1 d D U P F 3
S1' S 0.3001(9) 0.8931(16) 1.0399(15) 0.503(18) Uani 0.5 1 d D U P G 1
C38' C 0.3377(16) 0.973(2) 1.040(3) 0.57(3) Uani 0.5 1 d D U P G 1
C37' C 0.2649(9) 0.844(2) 0.9407(12) 0.26(2) Uani 0.5 1 d D . P G 1
O8' O 0.3342(5) 0.8113(15) 1.0840(8) 0.176(7) Uani 0.5 1 d D . P G 1
S1 S 0.2681(8) 0.8593(16) 1.0647(13) 0.435(12) Uani 0.5 1 d D U P H 2
O8 O 0.2262(8) 0.8679(17) 0.9723(13) 0.274(11) Uani 0.5 1 d D U P H 2
C37 C 0.2985(14) 0.769(3) 1.053(3) 0.46(3) Uani 0.5 1 d D U P H 2
C38 C 0.2984(15) 0.961(2) 1.069(3) 0.38(2) Uani 0.5 1 d D U P H 2
S2 S 0.07529(19) 0.8960(4) 0.8250(3) 0.1345(18) Uani 0.5 1 d D U P . .
O18 O 0.0238(4) 0.8692(13) 0.7948(15) 0.155(8) Uani 0.25 1 d D U P I 1
C39 C 0.0634(9) 1.0157(8) 0.8282(18) 0.113(9) Uani 0.25 1 d D U P I 1
C40 C 0.0598(7) 0.894(2) 0.7202(7) 0.225(17) Uani 0.25 1 d D U P I 1
O18A O 0.0659(7) 1.0031(8) 0.8035(13) 0.122(7) Uani 0.25 1 d D U P I 2
C39A C 0.0461(11) 0.9050(19) 0.8773(18) 0.128(7) Uani 0.25 1 d D U P I 2
C40A C 0.0238(7) 0.8723(19) 0.7231(11) 0.161(13) Uani 0.25 1 d D U P I 2
S2' S 0.0002(4) 1.0998(7) 0.6711(7) 0.255(5) Uani 0.5 1 d D U P J 3
O18' O -0.0398(7) 1.0323(17) 0.6561(17) 0.357(12) Uani 0.5 1 d D U P J 3
C39' C 0.0234(9) 1.114(2) 0.7778(10) 0.220(10) Uani 0.5 1 d D U P J 3
C40' C 0.0361(9) 1.011(2) 0.673(2) 0.304(12) Uani 0.5 1 d D U P J 3
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
C3 C2 N1 108.0(4) . .
C3 C2 H2 126.0 . .
N1 C2 H2 126.0 . .
C2 C3 N2 107.1(4) . .
C2 C3 H3 126.5 . .
N2 C3 H3 126.5 . .
N1 C1 N2 110.4(4) . .
N1 C1 H1 124.8 . .
N2 C1 H1 124.8 . .
C9 C4 C5 120.5(5) . .
C9 C4 N2 119.6(4) . .
C5 C4 N2 119.8(5) . .
C4 C5 C6 118.7(5) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C7 C6 C5 121.2(5) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C8 C7 C6 118.9(5) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C9 120.8(5) . .
C7 C8 N3 119.7(4) . .
C9 C8 N3 119.5(4) . .
C4 C9 C8 120.0(4) . .
C4 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C12 C11 N3 107.1(4) . .
C12 C11 H11 126.4 . .
N3 C11 H11 126.4 . .
C11 C12 N4 108.4(4) . .
C11 C12 H12 125.8 . .
N4 C12 H12 125.8 . .
N4 C10 N3 111.2(4) . .
N4 C10 H10 124.4 . .
N3 C10 H10 124.4 . .
C15 C14 N5 109.3(4) . .
C15 C14 H14 125.4 . .
N5 C14 H14 125.4 . .
C14 C15 N6 106.4(4) . .
C14 C15 H15 126.8 . .
N6 C15 H15 126.8 . .
N5 C13 N6 110.3(4) . .
N5 C13 H13 124.8 . .
N6 C13 H13 124.8 . .
C21 C16 C17 120.3(5) . .
C21 C16 N6 118.9(4) . .
C17 C16 N6 120.7(5) . .
C18 C17 C16 119.1(5) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 121.3(5) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C20 C19 C18 118.4(5) 2_556 .
C20 C19 H19 120.8 2_556 .
C18 C19 H19 120.8 . .
C21 C20 C19 121.1(5) 2_556 2_556
C21 C20 N8 118.4(4) 2_556 .
C19 C20 N8 120.5(5) 2_556 .
C16 C21 C20 119.8(4) . 2_556
C16 C21 H21 120.1 . .
C20 C21 H21 120.1 2_556 .
N7 C24 N8 110.2(4) . .
N7 C24 H24 124.9 . .
N8 C24 H24 124.9 . .
C24 N8 C23 107.5(4) . .
C24 N8 C20 125.2(4) . .
C23 N8 C20 127.0(4) . .
C22 C23 N8 106.5(4) . .
C22 C23 H23 126.7 . .
N8 C23 H23 126.7 . .
C23 C22 N7 108.7(4) . .
C23 C22 H22 125.6 . .
N7 C22 H22 125.6 . .
C27 C26 N9 108.7(5) . .
C27 C26 H26 125.6 . .
N9 C26 H26 125.6 . .
C26 C27 N10 107.8(4) . .
C26 C27 H27 126.1 . .
N10 C27 H27 126.1 . .
N9 C25 N10 110.9(4) . .
N9 C25 H25 124.5 . .
N10 C25 H25 124.5 . .
C29 C28 C33 120.8(5) . .
C29 C28 N10 119.4(5) . .
C33 C28 N10 119.8(4) . .
C28 C29 C30 118.9(5) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
C29 C30 C31 121.1(5) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C32 C31 C30 118.4(5) . .
C32 C31 H31 120.8 . .
C30 C31 H31 120.8 . .
C31 C32 C33 121.1(5) . .
C31 C32 N11 119.8(5) . .
C33 C32 N11 119.1(4) . .
C28 C33 C32 119.7(4) . .
C28 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C36 C35 N11 107.2(4) . .
C36 C35 H35 126.4 . .
N11 C35 H35 126.4 . .
C35 C36 N12 108.3(4) . .
C35 C36 H36 125.8 . .
N12 C36 H36 125.8 . .
N12 C34 N11 110.8(4) . .
N12 C34 H34 124.6 . .
N11 C34 H34 124.6 . .
C1 N1 C2 107.3(4) . .
C1 N1 Pd1 125.8(3) . .
C2 N1 Pd1 126.3(3) . .
C1 N2 C3 107.2(4) . .
C1 N2 C4 126.0(4) . .
C3 N2 C4 126.8(4) . .
C10 N3 C11 106.2(4) . .
C10 N3 C8 127.4(4) . .
C11 N3 C8 126.4(4) . .
C10 N4 C12 107.1(4) . .
C10 N4 Pd2 126.8(3) . .
C12 N4 Pd2 125.9(3) . .
C13 N5 C14 106.8(4) . .
C13 N5 Pd2 124.9(3) . .
C14 N5 Pd2 128.2(3) . .
C13 N6 C15 107.2(4) . .
C13 N6 C16 125.6(4) . .
C15 N6 C16 127.0(4) . .
C24 N7 C22 107.0(4) . .
C24 N7 Pd2 125.0(3) . .
C22 N7 Pd2 127.9(3) . .
C25 N9 C26 106.8(4) . .
C25 N9 Pd2 126.6(3) . .
C26 N9 Pd2 126.4(3) . .
C25 N10 C27 105.8(4) . .
C25 N10 C28 126.9(4) . .
C27 N10 C28 127.3(4) . .
C34 N11 C35 106.6(4) . .
C34 N11 C32 126.5(4) . .
C35 N11 C32 126.9(4) . .
C34 N12 C36 107.1(4) . .
C34 N12 Pd1 125.8(3) . .
C36 N12 Pd1 126.3(3) . .
N12 Pd1 N12 179.8(2) 2_556 .
N12 Pd1 N1 92.29(14) 2_556 .
N12 Pd1 N1 87.71(15) . .
N12 Pd1 N1 87.71(15) 2_556 2_556
N12 Pd1 N1 92.29(14) . 2_556
N1 Pd1 N1 179.9(2) . 2_556
N7 Pd2 N9 90.87(15) . .
N7 Pd2 N4 179.62(14) . .
N9 Pd2 N4 88.97(15) . .
N7 Pd2 N5 89.30(15) . .
N9 Pd2 N5 179.64(17) . .
N4 Pd2 N5 90.86(15) . .
O1' N13 O1' 180(3) 7_557 .
O1 N13 O1 180.0 . 7_557
O1 N13 O2 102.2(7) . .
O1 N13 O2 77.8(7) 7_557 .
O1 N13 O2 77.8(7) . 7_557
O1 N13 O2 102.2(7) 7_557 7_557
O2 N13 O2 180.0 . 7_557
N13 O1 O2 52.4(5) . 7_557
N13 O2 O1 49.8(5) . 7_557
O4' N14 O4' 69(2) 2_556 .
O4' N14 O3' 145.3(10) 2_556 .
O4' N14 O3' 145.3(10) . .
O4 N14 O4 133.8(10) . 2_556
O4 N14 O3 113.1(5) . .
O4 N14 O3 113.1(5) 2_556 .
N14 O4' O4' 55.3(10) . 2_556
O11 N15 O9 118.5(9) . .
O11 N15 O10 126.0(10) . .
O9 N15 O10 115.4(8) . .
O9 N15 O11' 126.4(11) . .
O9 N15 O10' 123.3(11) . .
O11' N15 O10' 110.2(12) . .
O13 N16 O14 114.3(19) . .
O13 N16 O12 115.5(19) . .
O14 N16 O12 114.8(19) . .
O12A N16A O14A 115(2) . .
O12A N16A O13A 114.8(19) . .
O14A N16A O13A 114.4(19) . .
N16A O13A C39A 160(6) . 6_565
O14B N16B O12B 117(2) . .
O14B N16B O13B 117(2) . .
O12B N16B O13B 117(2) . .
N16B O13B C40' 97(3) . 1_545
O8' S1' C38' 99.9(8) . .
O8' S1' C37' 98.4(7) . .
C38' S1' C37' 109.1(12) . .
O8 S1 C37 98.4(7) . .
O8 S1 C38 97.6(7) . .
C37 S1 C38 103.6(11) . .
O18 S2 C39 91.0(8) . .
O18 S2 C40 91.1(8) . .
C39 S2 C40 97.4(9) . .
O18A S2 C39A 89.0(8) . .
O18A S2 C40A 88.1(8) . .
C39A S2 C40A 96.6(9) . .
S2 O18 O18 132(2) . 2_556
O13A C39A S2 163(4) 6_566 .
O18' S2' C39' 59.8(14) . 2_556
O18' S2' C39' 93.4(9) . .
C39' S2' C39' 46.8(17) 2_556 .
O18' S2' C40' 95.0(10) . .
C39' S2' C40' 132.1(13) 2_556 .
C39' S2' C40' 102.2(10) . .
S2' O18' C39' 61.2(13) . 2_556
C39' C39' O18' 111.7(19) 2_556 2_556
C39' C39' S2' 72.6(19) 2_556 2_556
O18' C39' S2' 59.0(10) 2_556 2_556
C39' C39' S2' 60.7(12) 2_556 .
O18' C39' S2' 126(2) 2_556 .
S2' C39' S2' 131.1(16) 2_556 .
O13B C40' S2' 148(3) 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C3 1.355(7) .
C2 N1 1.366(5) .
C2 H2 0.9300 .
C3 N2 1.366(6) .
C3 H3 0.9300 .
C1 N1 1.316(5) .
C1 N2 1.339(5) .
C1 H1 0.9300 .
C4 C9 1.378(6) .
C4 C5 1.382(7) .
C4 N2 1.420(6) .
C5 C6 1.392(9) .
C5 H5 0.9300 .
C6 C7 1.383(9) .
C6 H6 0.9300 .
C7 C8 1.377(7) .
C7 H7 0.9300 .
C8 C9 1.378(6) .
C8 N3 1.427(6) .
C9 H9 0.9300 .
C11 C12 1.348(8) .
C11 N3 1.370(6) .
C11 H11 0.9300 .
C12 N4 1.369(6) .
C12 H12 0.9300 .
C10 N4 1.296(6) .
C10 N3 1.350(6) .
C10 H10 0.9300 .
C14 C15 1.349(7) .
C14 N5 1.374(6) .
C14 H14 0.9300 .
C15 N6 1.378(6) .
C15 H15 0.9300 .
C13 N5 1.316(6) .
C13 N6 1.354(6) .
C13 H13 0.9300 .
C16 C21 1.380(6) .
C16 C17 1.390(7) .
C16 N6 1.411(6) .
C17 C18 1.383(9) .
C17 H17 0.9300 .
C18 C19 1.392(8) .
C18 H18 0.9300 .
C19 C20 1.383(7) 2_556
C19 H19 0.9300 .
C20 C21 1.381(7) 2_556
C20 C19 1.383(7) 2_556
C20 N8 1.416(6) .
C21 C20 1.381(7) 2_556
C21 H21 0.9300 .
C24 N7 1.325(6) .
C24 N8 1.354(5) .
C24 H24 0.9300 .
N8 C23 1.372(6) .
C23 C22 1.365(7) .
C23 H23 0.9300 .
C22 N7 1.373(6) .
C22 H22 0.9300 .
C26 C27 1.335(8) .
C26 N9 1.368(6) .
C26 H26 0.9300 .
C27 N10 1.365(6) .
C27 H27 0.9300 .
C25 N9 1.301(6) .
C25 N10 1.359(6) .
C25 H25 0.9300 .
C28 C29 1.374(7) .
C28 C33 1.380(6) .
C28 N10 1.422(6) .
C29 C30 1.387(9) .
C29 H29 0.9300 .
C30 C31 1.398(9) .
C30 H30 0.9300 .
C31 C32 1.372(7) .
C31 H31 0.9300 .
C32 C33 1.380(6) .
C32 N11 1.424(6) .
C33 H33 0.9300 .
C35 C36 1.346(7) .
C35 N11 1.372(6) .
C35 H35 0.9300 .
C36 N12 1.369(6) .
C36 H36 0.9300 .
C34 N12 1.309(6) .
C34 N11 1.343(5) .
C34 H34 0.9300 .
N1 Pd1 2.011(3) .
N4 Pd2 2.014(4) .
N5 Pd2 2.014(4) .
N7 Pd2 2.011(4) .
N9 Pd2 2.013(4) .
N12 Pd1 2.010(4) .
Pd1 N12 2.010(4) 2_556
Pd1 N1 2.012(4) 2_556
N13 O1' 1.231(9) 7_557
N13 O1' 1.231(9) .
N13 O1 1.280(8) .
N13 O1 1.280(8) 7_557
N13 O2 1.328(9) .
N13 O2 1.328(9) 7_557
O1 O2 1.638(16) 7_557
O2 O1 1.638(16) 7_557
N14 O4' 1.202(14) 2_556
N14 O4' 1.202(14) .
N14 O3' 1.216(14) .
N14 O4 1.231(5) .
N14 O4 1.231(5) 2_556
N14 O3 1.296(9) .
O4' O4' 1.37(4) 2_556
N15 O11 1.195(10) .
N15 O9 1.196(5) .
N15 O10 1.224(10) .
N15 O11' 1.246(13) .
N15 O10' 1.280(13) .
N16 O13 1.303(10) .
N16 O14 1.303(10) .
N16 O12 1.305(10) .
N16A O12A 1.302(10) .
N16A O14A 1.303(10) .
N16A O13A 1.303(10) .
O13A C39A 1.54(5) 6_565
N16B O14B 1.296(10) .
N16B O12B 1.296(10) .
N16B O13B 1.296(10) .
O13B C40' 1.86(6) 1_545
S1' O8' 1.658(10) .
S1' C38' 1.870(10) .
S1' C37' 1.881(10) .
S1 O8 1.671(10) .
S1 C37 1.894(10) .
S1 C38 1.905(10) .
S2 O18 1.697(10) .
S2 O18A 1.704(10) .
S2 C39 1.918(10) .
S2 C40 1.928(10) .
S2 C39A 1.930(10) .
S2 C40A 1.938(10) .
O18 O18 1.71(4) 2_556
C39A O13A 1.54(5) 6_566
S2' O18' 1.697(10) .
S2' C39' 1.74(3) 2_556
S2' C39' 1.899(10) .
S2' C40' 1.910(10) .
O18' C39' 1.71(3) 2_556
C39' C39' 1.45(5) 2_556
C39' O18' 1.71(3) 2_556
C39' S2' 1.74(3) 2_556
C40' O13B 1.86(6) 1_565
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_4
N1 C2 C3 N2 -0.2(6) . .
C9 C4 C5 C6 -0.1(11) . .
N2 C4 C5 C6 179.4(7) . .
C4 C5 C6 C7 0.9(14) . .
C5 C6 C7 C8 -1.4(14) . .
C6 C7 C8 C9 1.1(12) . .
C6 C7 C8 N3 -178.5(7) . .
C5 C4 C9 C8 -0.2(9) . .
N2 C4 C9 C8 -179.7(5) . .
C7 C8 C9 C4 -0.3(9) . .
N3 C8 C9 C4 179.3(5) . .
N3 C11 C12 N4 -1.0(7) . .
N5 C14 C15 N6 0.6(6) . .
C21 C16 C17 C18 1.2(10) . .
N6 C16 C17 C18 -177.0(6) . .
C16 C17 C18 C19 -1.2(12) . .
C17 C18 C19 C20 0.3(12) . 2_556
C17 C16 C21 C20 -0.5(8) . 2_556
N6 C16 C21 C20 177.8(4) . 2_556
N7 C24 N8 C23 -0.4(5) . .
N7 C24 N8 C20 174.9(4) . .
C21 C20 N8 C24 -28.2(7) 2_556 .
C19 C20 N8 C24 155.0(5) 2_556 .
C21 C20 N8 C23 146.2(5) 2_556 .
C19 C20 N8 C23 -30.6(8) 2_556 .
C24 N8 C23 C22 0.4(6) . .
C20 N8 C23 C22 -174.8(4) . .
N8 C23 C22 N7 -0.2(6) . .
N9 C26 C27 N10 0.3(7) . .
C33 C28 C29 C30 -0.4(12) . .
N10 C28 C29 C30 179.4(7) . .
C28 C29 C30 C31 0.6(14) . .
C29 C30 C31 C32 -0.2(13) . .
C30 C31 C32 C33 -0.4(10) . .
C30 C31 C32 N11 -179.7(7) . .
C29 C28 C33 C32 -0.1(9) . .
N10 C28 C33 C32 -180.0(5) . .
C31 C32 C33 C28 0.6(9) . .
N11 C32 C33 C28 179.9(5) . .
N11 C35 C36 N12 -0.1(6) . .
N2 C1 N1 C2 -1.0(6) . .
N2 C1 N1 Pd1 170.0(3) . .
C3 C2 N1 C1 0.8(6) . .
C3 C2 N1 Pd1 -170.2(4) . .
N1 C1 N2 C3 0.9(5) . .
N1 C1 N2 C4 -176.4(4) . .
C2 C3 N2 C1 -0.4(6) . .
C2 C3 N2 C4 176.9(5) . .
C9 C4 N2 C1 28.3(8) . .
C5 C4 N2 C1 -151.3(6) . .
C9 C4 N2 C3 -148.5(5) . .
C5 C4 N2 C3 32.0(8) . .
N4 C10 N3 C11 0.3(6) . .
N4 C10 N3 C8 177.6(5) . .
C12 C11 N3 C10 0.4(7) . .
C12 C11 N3 C8 -176.9(5) . .
C7 C8 N3 C10 162.5(6) . .
C9 C8 N3 C10 -17.1(8) . .
C7 C8 N3 C11 -20.7(9) . .
C9 C8 N3 C11 159.7(5) . .
N3 C10 N4 C12 -0.9(6) . .
N3 C10 N4 Pd2 -175.5(3) . .
C11 C12 N4 C10 1.2(7) . .
C11 C12 N4 Pd2 175.9(4) . .
N6 C13 N5 C14 -0.5(5) . .
N6 C13 N5 Pd2 176.3(3) . .
C15 C14 N5 C13 -0.1(6) . .
C15 C14 N5 Pd2 -176.8(3) . .
N5 C13 N6 C15 0.8(5) . .
N5 C13 N6 C16 -174.5(4) . .
C14 C15 N6 C13 -0.9(6) . .
C14 C15 N6 C16 174.4(5) . .
C21 C16 N6 C13 28.0(7) . .
C17 C16 N6 C13 -153.7(5) . .
C21 C16 N6 C15 -146.4(5) . .
C17 C16 N6 C15 31.9(8) . .
N8 C24 N7 C22 0.2(5) . .
N8 C24 N7 Pd2 -176.9(3) . .
C23 C22 N7 C24 0.0(6) . .
C23 C22 N7 Pd2 177.1(3) . .
N10 C25 N9 C26 0.1(6) . .
N10 C25 N9 Pd2 175.1(3) . .
C27 C26 N9 C25 -0.3(7) . .
C27 C26 N9 Pd2 -175.3(4) . .
N9 C25 N10 C27 0.1(6) . .
N9 C25 N10 C28 -177.7(5) . .
C26 C27 N10 C25 -0.3(7) . .
C26 C27 N10 C28 177.5(5) . .
C29 C28 N10 C25 -162.2(6) . .
C33 C28 N10 C25 17.6(8) . .
C29 C28 N10 C27 20.4(9) . .
C33 C28 N10 C27 -159.7(6) . .
N12 C34 N11 C35 -0.4(5) . .
N12 C34 N11 C32 176.9(4) . .
C36 C35 N11 C34 0.3(6) . .
C36 C35 N11 C32 -177.0(5) . .
C31 C32 N11 C34 151.9(6) . .
C33 C32 N11 C34 -27.4(7) . .
C31 C32 N11 C35 -31.3(8) . .
C33 C32 N11 C35 149.4(5) . .
N11 C34 N12 C36 0.3(6) . .
N11 C34 N12 Pd1 -170.2(3) . .
C35 C36 N12 C34 -0.1(6) . .
C35 C36 N12 Pd1 170.3(4) . .
O1' N13 O1 O2 1(3) 7_557 7_557
O1' N13 O1 O2 -179(3) . 7_557
O2 N13 O1 O2 179.999(13) . 7_557
O1' N13 O2 O1 0(2) 7_557 7_557
O1' N13 O2 O1 180(2) . 7_557
O1 N13 O2 O1 180.003(8) . 7_557
O3' N14 O4' O4' 180.004(11) . 2_556
O4 N14 O4' O4' -92(2) . 2_556
O4 N14 O4' O4' 115(2) 2_556 2_556
O3 N14 O4' O4' 0.004(11) . 2_556
O12A N16A O13A C39A -76(19) . 6_565
O14A N16A O13A C39A 148(18) . 6_565
O14B N16B O13B C40' 3(5) . 1_545
O12B N16B O13B C40' -144(4) . 1_545
O18A S2 O18 O18 66.0(13) . 2_556
C39 S2 O18 O18 83.1(14) . 2_556
C40 S2 O18 O18 -14.4(13) . 2_556
C39A S2 O18 O18 148.8(19) . 2_556
C40A S2 O18 O18 -15.1(13) . 2_556
C39' S2' O18' C39' 34.1(15) . 2_556
C40' S2' O18' C39' 136.6(16) . 2_556
O18' S2' C39' C39' -41.7(11) . 2_556
C40' S2' C39' C39' -137.6(13) . 2_556
O18' S2' C39' O18' 55(3) . 2_556
C39' S2' C39' O18' 97(2) 2_556 2_556
C40' S2' C39' O18' -41(3) . 2_556
O18' S2' C39' S2' -23(3) . 2_556
C39' S2' C39' S2' 19(3) 2_556 2_556
C40' S2' C39' S2' -119(3) . 2_556
