#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:00:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179462 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/59/4335947.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_4335947
loop_
_publ_author_name
'Claire A. Murray'
'Christine J. Cardin'
'Barnaby W. Greenland'
'Andrew Swift'
'Howard M. Colquhoun'
_publ_contact_author_address
; 
Department of Chemistry
University of Reading
Whiteknights
Reading
RG6 6AD 
;
_publ_contact_author_email       h.m.colquhoun@reading.ac.uk
_publ_contact_author_fax         '+44 1183 786717'
_publ_contact_author_name        'Howard M. Colquhoun'
_publ_contact_author_phone       '+44 1183 786717'
_publ_section_title
;
 Pairwise Assembly of Organopalladium(II) Units with Cyanurato(3-) and
 Trithiocyanurato(3-) Ligands: Formation of Chiral Pd12, Pd10, and Pd9
 Cage-Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10424
_journal_page_last               10430
_journal_paper_doi               10.1021/ic401253q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C122 H82 N22 O12 Pd10, 5(C6 H6)'
_chemical_formula_sum            'C152 H112 N22 O12 Pd10'
_chemical_formula_weight         3502.70
_chemical_melting_point          450
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             13-03-15
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 113.678(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.620(6)
_cell_length_b                   37.337(9)
_cell_length_c                   16.594(4)
_cell_measurement_reflns_used    14313
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     15105(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14313
_diffrn_reflns_theta_full        28.196
_diffrn_reflns_theta_max         28.196
_diffrn_reflns_theta_min         3.000
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       plate
_exptl_crystal_F_000             6936
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.033
_platon_squeeze_details
;
;
_refine_diff_density_max         2.87
_refine_diff_density_min         -2.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9426
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         14252
_refine_ls_number_restraints     1477
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.0311095
_refine_ls_shift/su_mean         0.0025084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.41 5.22 1.38 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1693
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1687
_reflns_limit_h_max              29
_reflns_limit_h_min              -32
_reflns_limit_k_max              45
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                9123
_reflns_number_total             14313
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1096
_oxford_refine_ls_scale          0.029204(2)
_oxford_reflns_number_all        14270
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title '2cy1 in C2/c'
_cod_data_source_file            ic401253q_si_003.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4335947
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
FULL PD(1,X'S,U'S) UNTIL C(83) 
CONT C(84,X'S,U[ISO]) UNTIL C(98) 
CONT N(481,X'S,U'S) UNTIL C(591) 
EQUIVALENCE PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE N   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   ( 521,X'S) H   (5211,X'S) 
RIDE C   ( 511,X'S) H   (5111,X'S) 
RIDE C   ( 501,X'S) H   (5011,X'S) 
RIDE C   ( 491,X'S) H   (4911,X'S) 
RIDE C   ( 490,X'S) H   (4901,X'S) 
RIDE C   ( 500,X'S) H   (5001,X'S) 
RIDE C   ( 510,X'S) H   (5101,X'S) 
RIDE C   ( 520,X'S) H   (5201,X'S) 
RIDE C   ( 590,X'S) H   (5901,X'S) 
RIDE C   ( 580,X'S) H   (5801,X'S) 
RIDE C   ( 570,X'S) H   (5701,X'S) 
RIDE C   ( 560,X'S) H   (5601,X'S) 
RIDE C   ( 561,X'S) H   (5611,X'S) 
RIDE C   ( 571,X'S) H   (5711,X'S) 
RIDE C   ( 581,X'S) H   (5811,X'S) 
RIDE C   ( 591,X'S) H   (5911,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST 0.0, .001 = MEAN N(480) TO C(490), N(480) TO C(530) 
DIST 0.0, .001 = MEAN C(490) TO C(500), C(530) TO C(520) 
DIST 0.0, .001 = MEAN C(500) TO C(510), C(520) TO C(510) 
ANGLE 0.0, .02 = MEAN N(480) TO C(490) TO C(500), 
CONTINUE           N(480) TO C(530) TO C(520) 
ANGLE 0.0, .02 = MEAN C(490) TO C(500) TO C(510), 
CONTINUE           C(530) TO C(520) TO C(510) 
DIST 0.0, .001 = MEAN N(481) TO C(531), N(481) TO C(491) 
DIST 0.0, .001 = MEAN C(531) TO C(521), C(491) TO C(501) 
DIST 0.0, .001 = MEAN C(521) TO C(511), C(501) TO C(511) 
ANGLE 0.0, .02 = MEAN N(481) TO C(531) TO C(521), 
CONTINUE           N(481) TO C(491) TO C(501) 
ANGLE 0.0, .02 = MEAN C(531) TO C(521) TO C(511), 
CONTINUE           C(491) TO C(501) TO C(511) 
DIST 0.0, .001 = MEAN C(541) TO C(551), C(541) TO C(591) 
DIST 0.0, .001 = MEAN C(551) TO C(561), C(591) TO C(581) 
DIST 0.0, .001 = MEAN C(561) TO C(571), C(581) TO C(571) 
ANGLE 0.0, .02 = MEAN C(541) TO C(551) TO C(561), 
CONTINUE           C(541) TO C(591) TO C(581) 
ANGLE 0.0, .02 = MEAN C(551) TO C(561) TO C(571), 
CONTINUE           C(591) TO C(581) TO C(571) 
DIST 0.0, .001 = MEAN C(540) TO C(590), C(540) TO C(550) 
DIST 0.0, .001 = MEAN C(590) TO C(580), C(550) TO C(560) 
DIST 0.0, .001 = MEAN C(580) TO C(570), C(560) TO C(570) 
ANGLE 0.0, .02 = MEAN C(540) TO C(590) TO C(580), 
CONTINUE           C(540) TO C(550) TO C(560) 
ANGLE 0.0, .02 = MEAN C(590) TO C(580) TO C(570), 
CONTINUE           C(550) TO C(560) TO C(570) 
DIST 0.0, .001 = MEAN C(87) TO C(88), C(87) TO C(92) 
DIST 0.0, .001 = MEAN C(88) TO C(89), C(92) TO C(91) 
DIST 0.0, .001 = MEAN C(89) TO C(90), C(91) TO C(90) 
ANGLE 0.0, .02 = MEAN C(87) TO C(88) TO C(89), 
CONTINUE           C(87) TO C(92) TO C(91) 
ANGLE 0.0, .02 = MEAN C(88) TO C(89) TO C(90), 
CONTINUE           C(92) TO C(91) TO C(90) 
DIST 0.0, .001 = MEAN C(93) TO C(94), C(93) TO C(98) 
DIST 0.0, .001 = MEAN C(94) TO C(95), C(98) TO C(97) 
DIST 0.0, .001 = MEAN C(95) TO C(96), C(97) TO C(96) 
ANGLE 0.0, .02 = MEAN C(93) TO C(94) TO C(95), 
CONTINUE           C(93) TO C(98) TO C(97) 
ANGLE 0.0, .02 = MEAN C(94) TO C(95) TO C(96), 
CONTINUE           C(98) TO C(97) TO C(96) 
DIST 1.39, 0.01 = C(84) TO C(85), C(85) TO C(86) 
SIMU 0.01 PART(1001) PART(1002) 
DELU 0.01 PART(1001) PART(1002) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
LIMIT      0.01000000 U[ISO] 
LIMIT      0.01000000 X 
LIMIT      0.01000000 y
LIMIT      0.01000000 Z 
LIMIT      0.01000000 U[11] 
LIMIT      0.01000000 U[22] 
LIMIT      0.01000000 U[33] 
LIMIT      0.01000000 U[12] 
LIMIT      0.01000000 U[13] 
LIMIT      0.01000000 U[23] 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.91255(3) 0.36870(2) 0.92186(5) 0.0520 1.0000 Uani . . . .
Pd2 Pd 0.88733(3) 0.29626(2) 0.87160(5) 0.0502 1.0000 Uani . . . .
O3 O 0.8602(2) 0.32298(19) 0.7477(4) 0.0540 1.0000 Uani . . . .
C4 C 0.8843(3) 0.3502(3) 0.7348(6) 0.0476 1.0000 Uani . . . .
N5 N 0.9129(3) 0.3729(2) 0.7987(5) 0.0481 1.0000 Uani . . . .
C6 C 0.9394(4) 0.4010(3) 0.7808(7) 0.0510 1.0000 Uani . . . .
O7 O 0.9674(3) 0.42112(18) 0.8445(4) 0.0551 1.0000 Uani . . . .
Pd8 Pd 1.03364(3) 0.45172(2) 0.84045(5) 0.0545 1.0000 Uani . . . .
N9 N 1.0652(3) 0.4072(2) 0.8030(5) 0.0508 1.0000 Uani . . . .
C10 C 1.0941(4) 0.3838(3) 0.8666(6) 0.0515 1.0000 Uani . . . .
N11 N 1.1221(3) 0.3565(2) 0.8512(5) 0.0484 1.0000 Uani . . . .
Pd12 Pd 1.18046(3) 0.32735(2) 0.94891(5) 0.0531 1.0000 Uani . . . .
Pd13 Pd 1.11547(3) 0.34949(2) 1.03980(5) 0.0502 1.0000 Uani . . . .
O14 O 1.0947(3) 0.38947(18) 0.9427(4) 0.0527 1.0000 Uani . . . .
N15 N 1.1744(3) 0.3811(3) 1.1247(5) 0.0575 1.0000 Uani . . . .
C16 C 1.2105(4) 0.3641(3) 1.1975(7) 0.0610 1.0000 Uani . . . .
C17 C 1.1955(4) 0.3267(3) 1.2034(6) 0.0567 1.0000 Uani . . . .
C18 C 1.1454(4) 0.3150(3) 1.1348(6) 0.0548 1.0000 Uani . . . .
C19 C 1.1276(4) 0.2807(3) 1.1401(6) 0.0563 1.0000 Uani . . . .
C20 C 1.1595(4) 0.2578(3) 1.2092(6) 0.0597 1.0000 Uani . . . .
C21 C 1.2095(4) 0.2694(3) 1.2738(6) 0.0659 1.0000 Uani . . . .
C22 C 1.2264(4) 0.3033(3) 1.2703(6) 0.0593 1.0000 Uani . . . .
C23 C 1.2562(4) 0.3818(4) 1.2549(8) 0.0766 1.0000 Uani . . . .
C24 C 1.2642(5) 0.4171(4) 1.2397(9) 0.0825 1.0000 Uani . . . .
C25 C 1.2274(5) 0.4345(4) 1.1666(9) 0.0802 1.0000 Uani . . . .
C26 C 1.1827(5) 0.4149(3) 1.1097(8) 0.0659 1.0000 Uani . . . .
N27 N 1.0598(3) 0.3143(2) 0.9553(5) 0.0491 1.0000 Uani . . . .
C28 C 1.0046(4) 0.3181(3) 0.9361(6) 0.0502 1.0000 Uani . . . .
N29 N 0.9669(3) 0.2943(2) 0.8836(4) 0.0431 1.0000 Uani . . . .
C30 C 0.9820(4) 0.2669(3) 0.8456(6) 0.0495 1.0000 Uani . . . .
O31 O 0.9507(3) 0.24393(19) 0.7989(4) 0.0542 1.0000 Uani . . . .
N32 N 1.0369(3) 0.2654(2) 0.8597(5) 0.0518 1.0000 Uani . . . .
C33 C 1.0755(4) 0.2889(3) 0.9141(6) 0.0522 1.0000 Uani . . . .
O34 O 1.1248(3) 0.28355(19) 0.9227(4) 0.0549 1.0000 Uani . . . .
O35 O 0.9917(2) 0.34369(19) 0.9717(4) 0.0528 1.0000 Uani . . . .
N36 N 1.2399(3) 0.3015(3) 1.0477(5) 0.0597 1.0000 Uani . . . .
C37 C 1.2368(4) 0.2685(3) 1.0729(6) 0.0593 1.0000 Uani . . . .
C38 C 1.2786(4) 0.2512(3) 1.1410(6) 0.0636 1.0000 Uani . . . .
C39 C 1.3264(4) 0.2708(4) 1.1842(7) 0.0862 1.0000 Uani . . . .
C40 C 1.3295(4) 0.3047(4) 1.1582(8) 0.0870 1.0000 Uani . . . .
C41 C 1.2866(4) 0.3209(4) 1.0907(7) 0.0681 1.0000 Uani . . . .
C42 C 1.2840(4) 0.3568(4) 1.0562(7) 0.0718 1.0000 Uani . . . .
C43 C 1.2354(4) 0.3657(3) 0.9818(7) 0.0638 1.0000 Uani . . . .
C44 C 1.2313(4) 0.3989(3) 0.9453(8) 0.0685 1.0000 Uani . . . .
C45 C 1.2745(6) 0.4242(4) 0.9802(10) 0.0949 1.0000 Uani . . . .
C46 C 1.3199(6) 0.4150(5) 1.0534(10) 0.1071 1.0000 Uani . . . .
C47 C 1.3261(5) 0.3822(4) 1.0914(9) 0.0898 1.0000 Uani . . . .
N60 N 0.8119(3) 0.3003(2) 0.8745(5) 0.0574 1.0000 Uani . . . .
C61 C 0.8113(4) 0.2880(3) 0.9530(6) 0.0609 1.0000 Uani . . . .
C62 C 0.8608(4) 0.2718(3) 1.0121(6) 0.0589 1.0000 Uani . . . .
C63 C 0.9043(4) 0.2719(3) 0.9829(6) 0.0558 1.0000 Uani . . . .
C64 C 0.9535(4) 0.2554(4) 1.0397(7) 0.0780 1.0000 Uani . . . .
C65 C 0.9590(5) 0.2415(4) 1.1184(7) 0.0906 1.0000 Uani . . . .
C66 C 0.9160(5) 0.2424(4) 1.1462(7) 0.0964 1.0000 Uani . . . .
C67 C 0.8681(5) 0.2575(4) 1.0937(7) 0.0787 1.0000 Uani . . . .
C68 C 0.7629(5) 0.2945(3) 0.9663(8) 0.0660 1.0000 Uani . . . .
C69 C 0.7193(5) 0.3122(4) 0.9029(9) 0.0782 1.0000 Uani . . . .
C70 C 0.7215(4) 0.3228(3) 0.8253(8) 0.0707 1.0000 Uani . . . .
C71 C 0.7701(4) 0.3170(3) 0.8161(7) 0.0598 1.0000 Uani . . . .
N72 N 0.9041(3) 0.3621(3) 1.0369(5) 0.0598 1.0000 Uani . . . .
C73 C 0.8542(5) 0.3725(3) 1.0342(7) 0.0656 1.0000 Uani . . . .
C74 C 0.8197(5) 0.3896(3) 0.9539(7) 0.0673 1.0000 Uani . . . .
C75 C 0.8404(4) 0.3916(3) 0.8871(7) 0.0646 1.0000 Uani . . . .
C76 C 0.8075(5) 0.4068(4) 0.8057(9) 0.0798 1.0000 Uani . . . .
C77 C 0.7568(6) 0.4206(4) 0.7928(11) 0.1091 1.0000 Uani . . . .
C78 C 0.7364(7) 0.4193(5) 0.8564(12) 0.1194 1.0000 Uani . . . .
C79 C 0.7677(6) 0.4039(4) 0.9356(10) 0.0942 1.0000 Uani . . . .
C80 C 0.8420(5) 0.3652(4) 1.1076(8) 0.0773 1.0000 Uani . . . .
C81 C 0.8786(6) 0.3493(4) 1.1785(8) 0.0951 1.0000 Uani . . . .
C82 C 0.9290(6) 0.3389(4) 1.1806(7) 0.0907 1.0000 Uani . . . .
C83 C 0.9401(5) 0.3457(4) 1.1062(7) 0.0768 1.0000 Uani . . . .
C84 C 0.5170(7) 0.3439(4) 0.2959(10) 0.122(4) 1.0000 Uiso D . . .
C85 C 0.5331(7) 0.3761(4) 0.3407(11) 0.123(4) 1.0000 Uiso D . . .
C86 C 0.5164(8) 0.4082(5) 0.2953(11) 0.138(5) 1.0000 Uiso D . . .
C87 C 0.5528(5) 0.3435(5) 0.5680(14) 0.169(5) 1.0000 Uiso D . . .
C88 C 0.5583(5) 0.3127(4) 0.5251(10) 0.133(5) 1.0000 Uiso D . . .
C89 C 0.6081(6) 0.3047(3) 0.5218(9) 0.119(4) 1.0000 Uiso D . . .
C90 C 0.6532(4) 0.3255(4) 0.5669(11) 0.130(5) 1.0000 Uiso D . . .
C91 C 0.6473(5) 0.3575(3) 0.6030(10) 0.132(5) 1.0000 Uiso D . . .
C92 C 0.5978(7) 0.3660(4) 0.6071(11) 0.171(5) 1.0000 Uiso D . . .
C93 C 0.5954(7) 0.3894(3) 0.1006(10) 0.132(5) 1.0000 Uiso D . . .
C94 C 0.5900(6) 0.3559(3) 0.1319(8) 0.118(4) 1.0000 Uiso D . . .
C95 C 0.6058(6) 0.3256(3) 0.0996(8) 0.106(4) 1.0000 Uiso D . . .
C96 C 0.6298(6) 0.3290(3) 0.0397(8) 0.100(4) 1.0000 Uiso D . . .
C97 C 0.6364(7) 0.3627(4) 0.0100(9) 0.126(4) 1.0000 Uiso D . . .
C98 C 0.6192(8) 0.3929(3) 0.0405(12) 0.154(5) 1.0000 Uiso D . . .
N481 N 1.0084(18) 0.4964(8) 0.870(4) 0.0720 0.326(18) Uani D P 1 2
C531 C 1.0480(12) 0.5229(9) 0.898(2) 0.0754 0.326(18) Uani D P 1 2
C521 C 1.0368(13) 0.5555(8) 0.928(2) 0.0798 0.326(18) Uani D P 1 2
C511 C 0.9903(13) 0.5592(8) 0.945(2) 0.0816 0.326(18) Uani D P 1 2
C501 C 0.9516(12) 0.5319(11) 0.921(3) 0.0734 0.326(18) Uani D P 1 2
C491 C 0.9632(16) 0.4994(9) 0.891(3) 0.0705 0.326(18) Uani D P 1 2
N480 N 1.0053(9) 0.4966(3) 0.8773(16) 0.0617 0.674(18) Uani D P 1 1
C490 C 0.9572(8) 0.4973(4) 0.8900(17) 0.0670 0.674(18) Uani D P 1 1
C500 C 0.9392(7) 0.5293(5) 0.9132(16) 0.0762 0.674(18) Uani D P 1 1
C510 C 0.9678(7) 0.5609(3) 0.9176(13) 0.0854 0.674(18) Uani D P 1 1
C520 C 1.0112(8) 0.5607(3) 0.8912(13) 0.0812 0.674(18) Uani D P 1 1
C530 C 1.0303(6) 0.5284(4) 0.8722(12) 0.0692 0.674(18) Uani D P 1 1
C540 C 1.0759(6) 0.5212(4) 0.8484(12) 0.0707 0.674(18) Uani D P 1 1
C590 C 1.1075(7) 0.5493(3) 0.8379(13) 0.0784 0.674(18) Uani D P 1 1
C580 C 1.1513(7) 0.5419(3) 0.8145(12) 0.0792 0.674(18) Uani D P 1 1
C570 C 1.1646(6) 0.5064(4) 0.8041(12) 0.0718 0.674(18) Uani D P 1 1
C560 C 1.1347(7) 0.4783(3) 0.8193(15) 0.0631 0.674(18) Uani D P 1 1
C550 C 1.0898(8) 0.4857(3) 0.8401(17) 0.0623 0.674(18) Uani D P 1 1
C541 C 1.0941(13) 0.5163(10) 0.875(3) 0.0787 0.326(18) Uani D P 1 2
C551 C 1.0945(16) 0.4821(9) 0.841(4) 0.0781 0.326(18) Uani D P 1 2
C561 C 1.1352(16) 0.4728(8) 0.812(3) 0.0795 0.326(18) Uani D P 1 2
C571 C 1.1789(14) 0.4961(9) 0.826(2) 0.0822 0.326(18) Uani D P 1 2
C581 C 1.1750(13) 0.5314(8) 0.850(2) 0.0859 0.326(18) Uani D P 1 2
C591 C 1.1344(14) 0.5410(7) 0.880(2) 0.0850 0.326(18) Uani D P 1 2
H321 H 1.0480 0.2471 0.8392 0.0632 1.0000 Uiso R . . .
H191 H 1.0945 0.2727 1.0975 0.0661 1.0000 Uiso R . . .
H201 H 1.1471 0.2347 1.2121 0.0720 1.0000 Uiso R . . .
H211 H 1.2307 0.2539 1.3185 0.0800 1.0000 Uiso R . . .
H221 H 1.2595 0.3113 1.3134 0.0719 1.0000 Uiso R . . .
H231 H 1.2812 0.3697 1.3035 0.0910 1.0000 Uiso R . . .
H241 H 1.2947 0.4292 1.2791 0.0989 1.0000 Uiso R . . .
H251 H 1.2321 0.4585 1.1565 0.0950 1.0000 Uiso R . . .
H261 H 1.1579 0.4259 1.0591 0.0780 1.0000 Uiso R . . .
H371 H 1.2043 0.2561 1.0430 0.0719 1.0000 Uiso R . . .
H381 H 1.2748 0.2278 1.1567 0.0748 1.0000 Uiso R . . .
H391 H 1.3558 0.2604 1.2302 0.1009 1.0000 Uiso R . . .
H401 H 1.3616 0.3178 1.1872 0.1051 1.0000 Uiso R . . .
H441 H 1.1998 0.4053 0.8968 0.0821 1.0000 Uiso R . . .
H451 H 1.2720 0.4465 0.9534 0.1130 1.0000 Uiso R . . .
H461 H 1.3476 0.4320 1.0780 0.1250 1.0000 Uiso R . . .
H471 H 1.3579 0.3765 1.1408 0.1091 1.0000 Uiso R . . .
H641 H 0.9824 0.2540 1.0223 0.0920 1.0000 Uiso R . . .
H651 H 0.9921 0.2310 1.1544 0.1051 1.0000 Uiso R . . .
H661 H 0.9206 0.2332 1.2008 0.1129 1.0000 Uiso R . . .
H671 H 0.8392 0.2584 1.1116 0.0940 1.0000 Uiso R . . .
H681 H 0.7605 0.2867 1.0178 0.0801 1.0000 Uiso R . . .
H691 H 0.6882 0.3172 0.9134 0.0930 1.0000 Uiso R . . .
H701 H 0.6917 0.3335 0.7804 0.0851 1.0000 Uiso R . . .
H711 H 0.7733 0.3255 0.7656 0.0719 1.0000 Uiso R . . .
H761 H 0.8205 0.4076 0.7610 0.0969 1.0000 Uiso R . . .
H771 H 0.7357 0.4309 0.7387 0.1260 1.0000 Uiso R . . .
H781 H 0.7018 0.4284 0.8457 0.1400 1.0000 Uiso R . . .
H791 H 0.7542 0.4030 0.9790 0.1150 1.0000 Uiso R . . .
H801 H 0.8079 0.3716 1.1062 0.0929 1.0000 Uiso R . . .
H811 H 0.8704 0.3455 1.2272 0.1130 1.0000 Uiso R . . .
H821 H 0.9545 0.3273 1.2295 0.1100 1.0000 Uiso R . . .
H831 H 0.9735 0.3388 1.1054 0.0920 1.0000 Uiso R . . .
H841 H 0.5283 0.3223 0.3273 0.1491 1.0000 Uiso R . . .
H851 H 0.5557 0.3760 0.4009 0.1521 1.0000 Uiso R . . .
H861 H 0.5275 0.4297 0.3260 0.1660 1.0000 Uiso R . . .
H871 H 0.5200 0.3481 0.5725 0.2001 1.0000 Uiso R . . .
H881 H 0.5282 0.2982 0.4958 0.1572 1.0000 Uiso R . . .
H891 H 0.6113 0.2849 0.4900 0.1471 1.0000 Uiso R . . .
H901 H 0.6877 0.3184 0.5714 0.1572 1.0000 Uiso R . . .
H911 H 0.6767 0.3732 0.6263 0.1592 1.0000 Uiso R . . .
H921 H 0.5943 0.3867 0.6349 0.2091 1.0000 Uiso R . . .
H931 H 0.5826 0.4096 0.1191 0.1581 1.0000 Uiso R . . .
H941 H 0.5762 0.3537 0.1752 0.1401 1.0000 Uiso R . . .
H951 H 0.6005 0.3028 0.1182 0.1250 1.0000 Uiso R . . .
H961 H 0.6409 0.3087 0.0189 0.1210 1.0000 Uiso R . . .
H971 H 0.6529 0.3650 -0.0296 0.1541 1.0000 Uiso R . . .
H981 H 0.6237 0.4155 0.0207 0.1801 1.0000 Uiso R . . .
H5211 H 1.0593 0.5754 0.9351 0.0990 0.326(18) Uiso DR P 1 2
H5111 H 0.9832 0.5800 0.9701 0.1010 0.326(18) Uiso DR P 1 2
H5011 H 0.9183 0.5344 0.9261 0.0840 0.326(18) Uiso DR P 1 2
H4911 H 0.9401 0.4797 0.8813 0.0731 0.326(18) Uiso DR P 1 2
H4901 H 0.9367 0.4765 0.8837 0.0770 0.674(18) Uiso DR P 1 1
H5001 H 0.9088 0.5295 0.9273 0.0909 0.674(18) Uiso DR P 1 1
H5101 H 0.9578 0.5820 0.9374 0.1010 0.674(18) Uiso DR P 1 1
H5201 H 1.0275 0.5822 0.8859 0.0950 0.674(18) Uiso DR P 1 1
H5901 H 1.0992 0.5729 0.8457 0.0870 0.674(18) Uiso DR P 1 1
H5801 H 1.1718 0.5607 0.8054 0.0870 0.674(18) Uiso DR P 1 1
H5701 H 1.1943 0.5013 0.7897 0.0830 0.674(18) Uiso DR P 1 1
H5601 H 1.1441 0.4546 0.8142 0.0720 0.674(18) Uiso DR P 1 1
H5611 H 1.1376 0.4497 0.7931 0.0809 0.326(18) Uiso DR P 1 2
H5711 H 1.2078 0.4899 0.8107 0.0900 0.326(18) Uiso DR P 1 2
H5811 H 1.1999 0.5488 0.8494 0.0960 0.326(18) Uiso DR P 1 2
H5911 H 1.1321 0.5641 0.8985 0.0930 0.326(18) Uiso DR P 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0040 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0080 0.0040 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0130 0.0070 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.7860 1.1790 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N5 . Pd1 O35 91.2(3) yes
N5 . Pd1 N72 173.8(3) yes
O35 . Pd1 N72 92.7(3) yes
N5 . Pd1 C75 93.9(4) yes
O35 . Pd1 C75 174.8(4) yes
N72 . Pd1 C75 82.2(4) yes
O3 . Pd2 N29 92.7(2) yes
O3 . Pd2 N60 91.9(3) yes
N29 . Pd2 N60 173.3(3) yes
O3 . Pd2 C63 174.2(3) yes
N29 . Pd2 C63 93.2(3) yes
N60 . Pd2 C63 82.3(4) yes
Pd2 . O3 C4 122.7(6) yes
N11 5_756 C4 O3 116.6(8) yes
N11 5_756 C4 N5 120.6(9) yes
O3 . C4 N5 122.8(8) yes
C4 . N5 Pd1 121.0(6) yes
C4 . N5 C6 119.7(8) yes
Pd1 . N5 C6 119.1(6) yes
N9 5_756 C6 N5 120.8(9) yes
N9 5_756 C6 O7 122.0(9) yes
N5 . C6 O7 117.2(8) yes
C6 . O7 Pd8 120.7(6) yes
O7 . Pd8 N9 91.1(3) yes
O7 . Pd8 N480 91.2(5) yes
N9 . Pd8 N480 177.7(5) yes
O7 . Pd8 C550 172.2(5) yes
N9 . Pd8 C550 96.7(5) yes
N480 . Pd8 C550 81.0(6) yes
O7 . Pd8 N9 91.1(3) yes
O7 . Pd8 N481 94.5(12) yes
N9 . Pd8 N481 173.8(14) yes
O7 . Pd8 C551 176.7(12) yes
N9 . Pd8 C551 91.9(11) yes
N481 . Pd8 C551 82.5(16) yes
C6 5_756 N9 Pd8 124.2(7) yes
C6 5_756 N9 C10 118.4(9) yes
Pd8 . N9 C10 117.3(6) yes
N9 . C10 N11 121.9(9) yes
N9 . C10 O14 116.3(9) yes
N11 . C10 O14 121.8(9) yes
C4 5_756 N11 C10 118.3(8) yes
C4 5_756 N11 Pd12 117.8(6) yes
C10 . N11 Pd12 123.5(6) yes
N11 . Pd12 O34 90.1(3) yes
N11 . Pd12 N36 176.7(4) yes
O34 . Pd12 N36 93.0(3) yes
N11 . Pd12 C43 94.4(4) yes
O34 . Pd12 C43 175.4(4) yes
N36 . Pd12 C43 82.5(4) yes
O14 . Pd13 N15 90.6(3) yes
O14 . Pd13 C18 171.8(3) yes
N15 . Pd13 C18 82.6(4) yes
O14 . Pd13 N27 92.0(3) yes
N15 . Pd13 N27 175.7(3) yes
C18 . Pd13 N27 94.5(4) yes
Pd13 . O14 C10 122.4(6) yes
Pd13 . N15 C16 114.9(7) yes
Pd13 . N15 C26 124.7(8) yes
C16 . N15 C26 120.0(10) yes
N15 . C16 C17 112.9(9) yes
N15 . C16 C23 120.2(11) yes
C17 . C16 C23 126.8(11) yes
C16 . C17 C18 115.5(9) yes
C16 . C17 C22 124.2(10) yes
C18 . C17 C22 120.4(10) yes
C17 . C18 Pd13 113.0(8) yes
C17 . C18 C19 117.8(10) yes
Pd13 . C18 C19 129.0(8) yes
C18 . C19 C20 120.3(10) yes
C18 . C19 H191 119.5 no
C20 . C19 H191 120.1 no
C19 . C20 C21 120.8(11) yes
C19 . C20 H201 119.6 no
C21 . C20 H201 119.6 no
C20 . C21 C22 119.1(10) yes
C20 . C21 H211 120.1 no
C22 . C21 H211 120.7 no
C17 . C22 C21 121.4(10) yes
C17 . C22 H221 118.9 no
C21 . C22 H221 119.6 no
C16 . C23 C24 119.5(12) yes
C16 . C23 H231 119.7 no
C24 . C23 H231 120.8 no
C23 . C24 C25 120.4(12) yes
C23 . C24 H241 119.6 no
C25 . C24 H241 120.0 no
C24 . C25 C26 117.4(12) yes
C24 . C25 H251 121.0 no
C26 . C25 H251 121.7 no
C25 . C26 N15 122.5(12) yes
C25 . C26 H261 118.9 no
N15 . C26 H261 118.6 no
Pd13 . N27 C28 120.1(6) yes
Pd13 . N27 C33 121.1(6) yes
C28 . N27 C33 118.7(8) yes
N27 . C28 N29 121.6(9) yes
N27 . C28 O35 116.2(9) yes
N29 . C28 O35 122.2(8) yes
C28 . N29 Pd2 120.4(6) yes
C28 . N29 C30 121.0(8) yes
Pd2 . N29 C30 118.2(6) yes
N29 . C30 O31 124.9(8) yes
N29 . C30 N32 116.3(9) yes
O31 . C30 N32 118.7(9) yes
C30 . N32 C33 123.0(8) yes
C30 . N32 H321 118.0 no
C33 . N32 H321 118.5 no
N32 . C33 N27 119.0(8) yes
N32 . C33 O34 115.8(9) yes
N27 . C33 O34 125.1(9) yes
Pd12 . O34 C33 120.0(7) yes
Pd1 . O35 C28 124.6(6) yes
Pd12 . N36 C37 125.5(7) yes
Pd12 . N36 C41 115.2(8) yes
C37 . N36 C41 119.4(9) yes
N36 . C37 C38 124.2(11) yes
N36 . C37 H371 117.3 no
C38 . C37 H371 118.5 no
C37 . C38 C39 116.5(12) yes
C37 . C38 H381 121.5 no
C39 . C38 H381 122.0 no
C38 . C39 C40 119.2(10) yes
C38 . C39 H391 119.9 no
C40 . C39 H391 120.9 no
C39 . C40 C41 122.3(13) yes
C39 . C40 H401 119.3 no
C41 . C40 H401 118.4 no
C40 . C41 N36 118.4(12) yes
C40 . C41 C42 128.3(12) yes
N36 . C41 C42 113.3(10) yes
C41 . C42 C43 116.1(10) yes
C41 . C42 C47 123.9(12) yes
C43 . C42 C47 120.0(13) yes
C42 . C43 Pd12 112.9(9) yes
C42 . C43 C44 118.6(11) yes
Pd12 . C43 C44 128.5(8) yes
C43 . C44 C45 121.1(11) yes
C43 . C44 H441 120.1 no
C45 . C44 H441 118.9 no
C44 . C45 C46 118.6(14) yes
C44 . C45 H451 120.5 no
C46 . C45 H451 120.9 no
C45 . C46 C47 122.4(14) yes
C45 . C46 H461 118.8 no
C47 . C46 H461 118.8 no
C42 . C47 C46 119.3(13) yes
C42 . C47 H471 120.0 no
C46 . C47 H471 120.7 no
Pd2 . N60 C61 112.4(7) yes
Pd2 . N60 C71 124.9(7) yes
C61 . N60 C71 121.9(8) yes
N60 . C61 C62 115.5(8) yes
N60 . C61 C68 116.5(11) yes
C62 . C61 C68 127.9(10) yes
C61 . C62 C63 114.7(9) yes
C61 . C62 C67 124.2(9) yes
C63 . C62 C67 121.1(10) yes
C62 . C63 Pd2 114.5(8) yes
C62 . C63 C64 115.8(9) yes
Pd2 . C63 C64 129.6(7) yes
C63 . C64 C65 121.4(11) yes
C63 . C64 H641 118.9 no
C65 . C64 H641 119.7 no
C64 . C65 C66 121.5(12) yes
C64 . C65 H651 119.2 no
C66 . C65 H651 119.3 no
C65 . C66 C67 119.0(11) yes
C65 . C66 H661 120.5 no
C67 . C66 H661 120.4 no
C62 . C67 C66 121.1(10) yes
C62 . C67 H671 119.1 no
C66 . C67 H671 119.8 no
C61 . C68 C69 120.2(10) yes
C61 . C68 H681 119.5 no
C69 . C68 H681 120.3 no
C68 . C69 C70 120.8(10) yes
C68 . C69 H691 119.5 no
C70 . C69 H691 119.7 no
C69 . C70 C71 117.1(11) yes
C69 . C70 H701 121.9 no
C71 . C70 H701 121.1 no
C70 . C71 N60 123.4(10) yes
C70 . C71 H711 118.4 no
N60 . C71 H711 118.2 no
Pd1 . N72 C73 114.1(7) yes
Pd1 . N72 C83 124.4(7) yes
C73 . N72 C83 121.1(9) yes
N72 . C73 C74 114.2(9) yes
N72 . C73 C80 118.4(11) yes
C74 . C73 C80 127.4(11) yes
C73 . C74 C75 116.3(10) yes
C73 . C74 C79 125.5(10) yes
C75 . C74 C79 118.1(12) yes
C74 . C75 Pd1 112.8(8) yes
C74 . C75 C76 119.0(10) yes
Pd1 . C75 C76 128.1(8) yes
C75 . C76 C77 119.5(12) yes
C75 . C76 H761 119.5 no
C77 . C76 H761 121.0 no
C76 . C77 C78 122.4(15) yes
C76 . C77 H771 118.5 no
C78 . C77 H771 119.2 no
C77 . C78 C79 118.5(13) yes
C77 . C78 H781 120.6 no
C79 . C78 H781 120.8 no
C74 . C79 C78 122.4(12) yes
C74 . C79 H791 118.6 no
C78 . C79 H791 119.0 no
C73 . C80 C81 120.6(12) yes
C73 . C80 H801 119.4 no
C81 . C80 H801 120.0 no
C80 . C81 C82 120.5(11) yes
C80 . C81 H811 119.5 no
C82 . C81 H811 120.0 no
C81 . C82 C83 118.1(13) yes
C81 . C82 H821 120.8 no
C83 . C82 H821 121.1 no
C82 . C83 N72 121.3(12) yes
C82 . C83 H831 120.1 no
N72 . C83 H831 118.6 no
C84 5_655 C84 C85 120.0(10) yes
C84 5_655 C84 H841 121.0 no
C85 . C84 H841 119.0 no
C84 . C85 C86 119.6(18) yes
C84 . C85 H851 119.6 no
C86 . C85 H851 120.8 no
C86 5_655 C86 C85 120.4(11) yes
C86 5_655 C86 H861 120.6 no
C85 . C86 H861 118.9 no
C88 . C87 C92 119.27(12) yes
C88 . C87 H871 119.4 no
C92 . C87 H871 121.2 no
C87 . C88 C89 119.88(2) yes
C87 . C88 H881 120.4 no
C89 . C88 H881 119.7 no
C88 . C89 C90 119.95(2) yes
C88 . C89 H891 120.0 no
C90 . C89 H891 120.0 no
C89 . C90 C91 120.2(3) yes
C89 . C90 H901 120.2 no
C91 . C90 H901 119.6 no
C90 . C91 C92 119.95(2) yes
C90 . C91 H911 120.4 no
C92 . C91 H911 119.7 no
C87 . C92 C91 119.87(3) yes
C87 . C92 H921 119.7 no
C91 . C92 H921 120.4 no
C94 . C93 C98 120.14(8) yes
C94 . C93 H931 120.1 no
C98 . C93 H931 119.7 no
C93 . C94 C95 119.96(2) yes
C93 . C94 H941 120.1 no
C95 . C94 H941 119.9 no
C94 . C95 C96 119.98(2) yes
C94 . C95 H951 120.4 no
C96 . C95 H951 119.6 no
C95 . C96 C97 119.87(6) yes
C95 . C96 H961 119.8 no
C97 . C96 H961 120.3 no
C96 . C97 C98 119.98(2) yes
C96 . C97 H971 119.8 no
C98 . C97 H971 120.2 no
C97 . C98 C93 119.97(2) yes
C97 . C98 H981 119.8 no
C93 . C98 H981 120.2 no
Pd8 . N481 C531 114(2) yes
Pd8 . N481 C491 124(2) yes
C531 . N481 C491 118.9(12) yes
N481 . C531 C521 120.03(3) yes
N481 . C531 C541 114(2) yes
C521 . C531 C541 125(3) yes
C531 . C521 C511 120.02(2) yes
C531 . C521 H5211 121.6 no
C511 . C521 H5211 118.3 no
C521 . C511 C501 118.8(7) yes
C521 . C511 H5111 122.0 no
C501 . C511 H5111 119.1 no
C511 . C501 C491 120.02(3) yes
C511 . C501 H5011 121.3 no
C491 . C501 H5011 118.6 no
C501 . C491 N481 120.03(2) yes
C501 . C491 H4911 121.4 no
N481 . C491 H4911 118.5 no
Pd8 . N480 C490 122.8(9) yes
Pd8 . N480 C530 116.3(8) yes
C490 . N480 C530 119.6(3) yes
N480 . C490 C500 120.045(19) yes
N480 . C490 H4901 120.3 no
C500 . C490 H4901 119.6 no
C490 . C500 C510 120.00(2) yes
C490 . C500 H5001 120.4 no
C510 . C500 H5001 119.6 no
C500 . C510 C520 119.0(3) yes
C500 . C510 H5101 120.5 no
C520 . C510 H5101 120.4 no
C510 . C520 C530 120.000(19) yes
C510 . C520 H5201 120.4 no
C530 . C520 H5201 119.6 no
C520 . C530 N480 120.05(2) yes
C520 . C530 C540 130.2(10) yes
N480 . C530 C540 109.8(10) yes
C530 . C540 C590 120.6(10) yes
C530 . C540 C550 119.3(10) yes
C590 . C540 C550 120.04(9) yes
C540 . C590 C580 119.97(3) yes
C540 . C590 H5901 120.3 no
C580 . C590 H5901 119.7 no
C590 . C580 C570 120.00(2) yes
C590 . C580 H5801 120.2 no
C570 . C580 H5801 119.8 no
C580 . C570 C560 119.90(9) yes
C580 . C570 H5701 120.4 no
C560 . C570 H5701 119.6 no
C570 . C560 C550 120.00(3) yes
C570 . C560 H5601 120.2 no
C550 . C560 H5601 119.8 no
C540 . C550 C560 119.97(2) yes
C540 . C550 Pd8 112.2(8) yes
C560 . C550 Pd8 127.0(8) yes
C531 . C541 C551 114(3) yes
C531 . C541 C591 126(3) yes
C551 . C541 C591 119.6(3) yes
C541 . C551 Pd8 112.9(20) yes
C541 . C551 C561 119.97(2) yes
Pd8 . C551 C561 127.1(20) yes
C551 . C561 C571 119.98(2) yes
C551 . C561 H5611 120.9 no
C571 . C561 H5611 118.1 no
C561 . C571 C581 118.9(10) yes
C561 . C571 H5711 121.6 no
C581 . C571 H5711 118.8 no
C571 . C581 C591 119.98(2) yes
C571 . C581 H5811 121.3 no
C591 . C581 H5811 118.7 no
C581 . C591 C541 119.97(2) yes
C581 . C591 H5911 121.4 no
C541 . C591 H5911 118.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N5 . 2.053(7) yes
Pd1 O35 . 2.144(6) yes
Pd1 N72 . 2.025(8) yes
Pd1 C75 . 1.966(10) yes
Pd2 O3 . 2.133(7) yes
Pd2 N29 . 2.049(7) yes
Pd2 N60 . 2.035(8) yes
Pd2 C63 . 1.942(10) yes
O3 C4 . 1.267(11) yes
C4 N11 5_756 1.386(11) yes
C4 N5 . 1.331(12) yes
N5 C6 . 1.361(12) yes
C6 N9 5_756 1.366(11) yes
C6 O7 . 1.268(11) yes
O7 Pd8 . 2.125(6) yes
Pd8 N9 . 2.068(8) yes
Pd8 N480 . 2.031(11) yes
Pd8 C550 . 1.963(10) yes
Pd8 N9 . 2.068(8) yes
Pd8 N481 . 1.93(3) yes
Pd8 C551 . 1.97(2) yes
N9 C10 . 1.349(12) yes
C10 N11 . 1.346(12) yes
C10 O14 . 1.276(11) yes
N11 Pd12 . 2.050(8) yes
Pd12 O34 . 2.130(7) yes
Pd12 N36 . 2.010(8) yes
Pd12 C43 . 1.960(11) yes
Pd13 O14 . 2.101(7) yes
Pd13 N15 . 2.016(8) yes
Pd13 C18 . 1.942(10) yes
Pd13 N27 . 2.054(8) yes
N15 C16 . 1.362(13) yes
N15 C26 . 1.320(14) yes
C16 C17 . 1.465(15) yes
C16 C23 . 1.375(15) yes
C17 C18 . 1.432(13) yes
C17 C22 . 1.392(14) yes
C18 C19 . 1.381(14) yes
C19 C20 . 1.407(13) yes
C19 H191 . 0.930 no
C20 C21 . 1.401(14) yes
C20 H201 . 0.932 no
C21 C22 . 1.352(15) yes
C21 H211 . 0.932 no
C22 H221 . 0.933 no
C23 C24 . 1.375(17) yes
C23 H231 . 0.930 no
C24 C25 . 1.380(17) yes
C24 H241 . 0.928 no
C25 C26 . 1.393(15) yes
C25 H251 . 0.928 no
C26 H261 . 0.930 no
N27 C28 . 1.380(11) yes
N27 C33 . 1.331(12) yes
C28 N29 . 1.360(11) yes
C28 O35 . 1.241(11) yes
N29 C30 . 1.346(12) yes
C30 O31 . 1.229(11) yes
C30 N32 . 1.385(11) yes
N32 C33 . 1.378(12) yes
N32 H321 . 0.867 no
C33 O34 . 1.278(11) yes
N36 C37 . 1.316(14) yes
N36 C41 . 1.366(14) yes
C37 C38 . 1.385(13) yes
C37 H371 . 0.929 no
C38 C39 . 1.390(17) yes
C38 H381 . 0.930 no
C39 C40 . 1.350(19) yes
C39 H391 . 0.931 no
C40 C41 . 1.377(15) yes
C40 H401 . 0.933 no
C41 C42 . 1.450(17) yes
C42 C43 . 1.424(15) yes
C42 C47 . 1.403(17) yes
C43 C44 . 1.366(16) yes
C44 C45 . 1.419(16) yes
C44 H441 . 0.931 no
C45 C46 . 1.368(19) yes
C45 H451 . 0.933 no
C46 C47 . 1.36(2) yes
C46 H461 . 0.931 no
C47 H471 . 0.936 no
N60 C61 . 1.385(12) yes
N60 C71 . 1.304(13) yes
C61 C62 . 1.424(15) yes
C61 C68 . 1.413(13) yes
C62 C63 . 1.423(12) yes
C62 C67 . 1.393(14) yes
C63 C64 . 1.412(15) yes
C64 C65 . 1.357(14) yes
C64 H641 . 0.927 no
C65 C66 . 1.394(16) yes
C65 H651 . 0.930 no
C66 C67 . 1.345(17) yes
C66 H661 . 0.931 no
C67 H671 . 0.931 no
C68 C69 . 1.382(16) yes
C68 H681 . 0.929 no
C69 C70 . 1.373(16) yes
C69 H691 . 0.929 no
C70 C71 . 1.378(13) yes
C70 H701 . 0.933 no
C71 H711 . 0.932 no
N72 C73 . 1.367(13) yes
N72 C83 . 1.314(14) yes
C73 C74 . 1.431(16) yes
C73 C80 . 1.409(14) yes
C74 C75 . 1.423(13) yes
C74 C79 . 1.398(16) yes
C75 C76 . 1.401(16) yes
C76 C77 . 1.381(16) yes
C76 H761 . 0.936 no
C77 C78 . 1.367(19) yes
C77 H771 . 0.931 no
C78 C79 . 1.370(19) yes
C78 H781 . 0.927 no
C79 H791 . 0.925 no
C80 C81 . 1.329(18) yes
C80 H801 . 0.930 no
C81 C82 . 1.385(18) yes
C81 H811 . 0.928 no
C82 C83 . 1.401(14) yes
C82 H821 . 0.931 no
C83 H831 . 0.932 no
C84 C84 5_655 1.43(3) yes
C84 C85 . 1.386(9) yes
C84 H841 . 0.942 no
C85 C86 . 1.389(9) yes
C85 H851 . 0.936 no
C86 C86 5_655 1.40(3) yes
C86 H861 . 0.932 no
C87 C88 . 1.3908(10) yes
C87 C92 . 1.3908(10) yes
C87 H871 . 0.923 no
C88 C89 . 1.3818(10) yes
C88 H881 . 0.927 no
C89 C90 . 1.3710(10) yes
C89 H891 . 0.934 no
C90 C91 . 1.3709(10) yes
C90 H901 . 0.931 no
C91 C92 . 1.3818(10) yes
C91 H911 . 0.930 no
C92 H921 . 0.925 no
C93 C94 . 1.3840(10) yes
C93 C98 . 1.3843(10) yes
C93 H931 . 0.930 no
C94 C95 . 1.3869(9) yes
C94 H941 . 0.932 no
C95 C96 . 1.3879(10) yes
C95 H951 . 0.934 no
C96 C97 . 1.3881(10) yes
C96 H961 . 0.930 no
C97 C98 . 1.3875(9) yes
C97 H971 . 0.931 no
C98 H981 . 0.930 no
N481 C531 . 1.3818(10) yes
N481 C491 . 1.3818(10) yes
C531 C521 . 1.3923(10) yes
C531 C541 . 1.44(3) yes
C521 C511 . 1.3897(10) yes
C521 H5211 . 0.930 no
C511 C501 . 1.3897(10) yes
C511 H5111 . 0.930 no
C501 C491 . 1.3923(10) yes
C501 H5011 . 0.931 no
C491 H4911 . 0.931 no
N480 C490 . 1.3782(10) yes
N480 C530 . 1.3785(10) yes
C490 C500 . 1.3962(9) yes
C490 H4901 . 0.933 no
C500 C510 . 1.3900(10) yes
C500 H5001 . 0.931 no
C510 C520 . 1.3904(10) yes
C510 H5101 . 0.930 no
C520 C530 . 1.3970(9) yes
C520 H5201 . 0.931 no
C530 C540 . 1.442(15) yes
C540 C590 . 1.3993(10) yes
C540 C550 . 1.3993(10) yes
C590 C580 . 1.3971(9) yes
C590 H5901 . 0.931 no
C580 C570 . 1.4008(10) yes
C580 H5801 . 0.934 no
C570 C560 . 1.4007(10) yes
C570 H5701 . 0.932 no
C560 C550 . 1.3971(9) yes
C560 H5601 . 0.933 no
C541 C551 . 1.3949(10) yes
C541 C591 . 1.3950(10) yes
C551 C561 . 1.3973(10) yes
C561 C571 . 1.3946(10) yes
C561 H5611 . 0.931 no
C571 C581 . 1.3946(10) yes
C571 H5711 . 0.931 no
C581 C591 . 1.3974(10) yes
C581 H5811 . 0.932 no
C591 H5911 . 0.931 no
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 0.000 -0.003 1394 161 ' '
2 0.000 0.334 0.750 11 1 ' '
3 0.000 0.666 0.250 11 1 ' '
4 0.500 0.500 0.675 1394 161 ' '
5 0.500 0.166 0.250 11 1 ' '
6 0.500 0.834 0.750 11 1 ' '
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
0 8 0 x
5 3 0 x
4 6 0 x
0 10 0 x
#END Loops that were not found in dictionaries
