#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304055.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_4304055
loop_
_publ_author_name
'Qing-Fu Sun'
'Keith Man-Chung Wong'
'Li-Xia Liu'
'Hai-Ping Huang'
'Shu-Yan Yu'
'Vivian Wing-Wah Yam'
'Yi-Zhi Li'
'Yuan-Jiang Pan'
'Kai-Chao Yu'
_publ_contact_author_address
;
  Laboratory for Self-Assembly Chemistry
  Department of Chemistry 
  Renmin University of China 
  Beijing 100872 
  People's Republic of China
;
_publ_contact_author_email       yusy@chem.ruc.edu.cn
_publ_contact_author_name        'Shu-Yan Yu '
_publ_section_title
;
Self-Assembly, Structures, and Photophysical Properties of
4,4'-Bipyrazolate-Linked Metallo-Macrocycles with Dimetal Clips
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2142
_journal_page_last               2154
_journal_paper_doi               10.1021/ic701344p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C104H80N32Pd8, 8(BF4),14(H2O) '
_chemical_formula_sum            'C104 H108 B8 F32 N32 O14 Pd8'
_chemical_formula_weight         3575.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.18(3)
_cell_angle_beta                 100.82(3)
_cell_angle_gamma                91.69(3)
_cell_formula_units_Z            1
_cell_length_a                   13.973(3)
_cell_length_b                   16.063(3)
_cell_length_c                   19.451(4)
_cell_measurement_reflns_used    3345
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.11
_cell_volume                     3975.8(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30165
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.658
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     970
_refine_ls_number_reflns         15619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²+1.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                11672
_reflns_number_total             15619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701344p-file004_2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4304055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8737(4) 0.3329(4) 0.4475(3) 0.0343(11) Uani 1 1 d . . .
B2 B 0.4024(4) 0.4885(4) 0.3024(3) 0.0329(11) Uani 1 1 d . . .
B3 B 0.1696(4) 0.7428(3) 0.2126(3) 0.0296(11) Uani 1 1 d . . .
B4 B 0.7787(4) 0.9518(4) 0.2973(3) 0.0388(12) Uani 1 1 d . . .
C1 C 0.4467(4) 0.8547(3) 0.3560(3) 0.0357(10) Uani 1 1 d . . .
H1 H 0.4003 0.8523 0.3140 0.043 Uiso 1 1 calc R . .
C2 C 0.4438(4) 0.7858(4) 0.3829(3) 0.0455(12) Uani 1 1 d . . .
H2 H 0.3956 0.7373 0.3589 0.055 Uiso 1 1 calc R . .
C3 C 0.5126(3) 0.7892(3) 0.4454(3) 0.0306(9) Uani 1 1 d . . .
H3 H 0.5107 0.7430 0.4635 0.037 Uiso 1 1 calc R . .
C4 C 0.5842(3) 0.8615(3) 0.4811(3) 0.0316(10) Uani 1 1 d . . .
H4 H 0.6305 0.8638 0.5232 0.038 Uiso 1 1 calc R . .
C5 C 0.5867(4) 0.9302(4) 0.4541(3) 0.0455(12) Uani 1 1 d . . .
C6 C 0.6538(4) 1.0087(3) 0.4862(3) 0.0369(11) Uani 1 1 d . . .
C7 C 0.7276(4) 1.0278(4) 0.5505(3) 0.0484(13) Uani 1 1 d . . .
H7 H 0.7367 0.9863 0.5737 0.058 Uiso 1 1 calc R . .
C8 C 0.7876(4) 1.1085(3) 0.5802(3) 0.0465(13) Uani 1 1 d . . .
H8 H 0.8372 1.1209 0.6229 0.056 Uiso 1 1 calc R . .
C9 C 0.7732(4) 1.1704(3) 0.5458(3) 0.0416(12) Uani 1 1 d . . .
H9 H 0.8126 1.2249 0.5659 0.050 Uiso 1 1 calc R . .
C10 C 0.7001(4) 1.1515(3) 0.4813(3) 0.0461(13) Uani 1 1 d . . .
H10 H 0.6916 1.1927 0.4577 0.055 Uiso 1 1 calc R . .
C11 C 0.3826(4) 1.3352(4) 0.4351(3) 0.0397(11) Uani 1 1 d . . .
H11 H 0.4478 1.3309 0.4314 0.048 Uiso 1 1 calc R . .
C12 C 0.3558(4) 1.4154(3) 0.4805(3) 0.0333(10) Uani 1 1 d . . .
H12 H 0.4028 1.4642 0.5077 0.040 Uiso 1 1 calc R . .
C13 C 0.2585(3) 1.4227(3) 0.4854(3) 0.0351(10) Uani 1 1 d . . .
H13 H 0.2397 1.4766 0.5154 0.042 Uiso 1 1 calc R . .
C14 C 0.1889(4) 1.3486(3) 0.4449(3) 0.0331(10) Uani 1 1 d . . .
H14 H 0.1236 1.3529 0.4485 0.040 Uiso 1 1 calc R . .
C15 C 0.2168(4) 1.2687(3) 0.3995(3) 0.0344(10) Uani 1 1 d . . .
C16 C 0.1551(4) 1.1874(3) 0.3617(3) 0.0341(10) Uani 1 1 d . . .
C17 C 0.0565(4) 1.1759(3) 0.3642(3) 0.0380(11) Uani 1 1 d . . .
H17 H 0.0254 1.2252 0.3883 0.046 Uiso 1 1 calc R . .
C18 C 0.0048(4) 1.0912(3) 0.3309(3) 0.0410(12) Uani 1 1 d . . .
H18 H -0.0607 1.0837 0.3330 0.049 Uiso 1 1 calc R . .
C19 C 0.0509(4) 1.0176(3) 0.2944(3) 0.0422(13) Uani 1 1 d . . .
H19 H 0.0161 0.9608 0.2718 0.051 Uiso 1 1 calc R . .
C20 C 0.1492(4) 1.0283(3) 0.2915(3) 0.0369(11) Uani 1 1 d . . .
H20 H 0.1803 0.9790 0.2674 0.044 Uiso 1 1 calc R . .
C21 C 0.0483(4) 0.6492(3) -0.0084(3) 0.0377(11) Uani 1 1 d . . .
H21 H 0.1010 0.6884 0.0257 0.045 Uiso 1 1 calc R . .
C22 C -0.0226(4) 0.6138(3) 0.0178(3) 0.0415(12) Uani 1 1 d . . .
H22 H -0.0161 0.6273 0.0692 0.050 Uiso 1 1 calc R . .
C23 C -0.1040(4) 0.5578(3) -0.0334(3) 0.0419(12) Uani 1 1 d . . .
H23 H -0.1526 0.5354 -0.0160 0.050 Uiso 1 1 calc R . .
C24 C -0.1118(4) 0.5359(3) -0.1105(3) 0.0388(11) Uani 1 1 d . . .
H24 H -0.1656 0.4984 -0.1446 0.047 Uiso 1 1 calc R . .
C25 C -0.0396(4) 0.5698(4) -0.1367(3) 0.0445(12) Uani 1 1 d . . .
C26 C -0.0380(4) 0.5483(3) -0.2136(3) 0.0410(12) Uani 1 1 d . . .
C27 C -0.1122(4) 0.4964(3) -0.2737(3) 0.0383(11) Uani 1 1 d . . .
H27 H -0.1680 0.4725 -0.2649 0.046 Uiso 1 1 calc R . .
C28 C -0.1026(4) 0.4805(4) -0.3467(3) 0.0507(14) Uani 1 1 d . . .
H28 H -0.1515 0.4448 -0.3872 0.061 Uiso 1 1 calc R . .
C29 C -0.0200(3) 0.5179(3) -0.3599(3) 0.0370(11) Uani 1 1 d . . .
H29 H -0.0145 0.5079 -0.4090 0.044 Uiso 1 1 calc R . .
C30 C 0.0542(4) 0.5699(3) -0.2996(3) 0.0365(10) Uani 1 1 d . . .
H30 H 0.1098 0.5940 -0.3086 0.044 Uiso 1 1 calc R . .
C31 C 0.3578(3) 0.4406(3) -0.2490(3) 0.0339(10) Uani 1 1 d . . .
H31 H 0.3544 0.4862 -0.2679 0.041 Uiso 1 1 calc R . .
C32 C 0.3604(4) 0.3524(4) -0.2971(3) 0.0445(13) Uani 1 1 d . . .
H32 H 0.3584 0.3388 -0.3481 0.053 Uiso 1 1 calc R . .
C33 C 0.3662(3) 0.2848(3) -0.2677(3) 0.0360(11) Uani 1 1 d . . .
H33 H 0.3678 0.2258 -0.2994 0.043 Uiso 1 1 calc R . .
C34 C 0.3696(3) 0.3050(3) -0.1919(3) 0.0295(9) Uani 1 1 d . . .
H34 H 0.3739 0.2597 -0.1726 0.035 Uiso 1 1 calc R . .
C35 C 0.3665(3) 0.3936(3) -0.1442(3) 0.0330(10) Uani 1 1 d . . .
C36 C 0.3714(4) 0.4212(3) -0.0663(3) 0.0368(11) Uani 1 1 d . . .
C37 C 0.3830(4) 0.3666(3) -0.0251(3) 0.0372(11) Uani 1 1 d . . .
H37 H 0.3898 0.3061 -0.0489 0.045 Uiso 1 1 calc R . .
C38 C 0.3846(3) 0.4015(3) 0.0518(3) 0.0328(10) Uani 1 1 d . . .
H38 H 0.3923 0.3644 0.0793 0.039 Uiso 1 1 calc R . .
C39 C 0.3748(3) 0.4918(3) 0.0874(3) 0.0400(12) Uani 1 1 d . . .
H39 H 0.3767 0.5155 0.1389 0.048 Uiso 1 1 calc R . .
C40 C 0.3621(4) 0.5468(3) 0.0461(3) 0.0383(11) Uani 1 1 d . . .
H40 H 0.3545 0.6071 0.0700 0.046 Uiso 1 1 calc R . .
C41 C 0.6287(4) 1.1671(3) 0.3064(3) 0.0386(11) Uani 1 1 d . . .
H41 H 0.6905 1.1471 0.3074 0.046 Uiso 1 1 calc R . .
C42 C 0.5960(4) 1.2332(4) 0.2789(3) 0.0452(12) Uani 1 1 d . . .
C43 C 0.4970(4) 1.2429(4) 0.2873(3) 0.0512(14) Uani 1 1 d . . .
H43 H 0.4569 1.2820 0.2737 0.061 Uiso 1 1 calc R . .
C44 C 0.3035(4) 0.9752(3) 0.1743(3) 0.0452(13) Uani 1 1 d . . .
H44 H 0.2474 0.9900 0.1489 0.054 Uiso 1 1 calc R . .
C45 C 0.3524(4) 0.8987(3) 0.1447(3) 0.0384(11) Uani 1 1 d . . .
C46 C 0.4363(4) 0.9020(3) 0.2017(3) 0.0402(11) Uani 1 1 d . . .
H46 H 0.4821 0.8605 0.1974 0.048 Uiso 1 1 calc R . .
C47 C 0.2595(4) 0.7310(3) -0.2275(3) 0.0386(11) Uani 1 1 d . . .
H47 H 0.2135 0.7635 -0.2448 0.046 Uiso 1 1 calc R . .
C48 C 0.3571(4) 0.7233(4) -0.2411(3) 0.0472(13) Uani 1 1 d . . .
C49 C 0.4013(4) 0.6697(4) -0.2043(3) 0.0476(13) Uani 1 1 d . . .
H49 H 0.4649 0.6540 -0.2036 0.057 Uiso 1 1 calc R . .
C50 C 0.3817(4) 0.7543(3) 0.0457(3) 0.0490(13) Uani 1 1 d . . .
H50 H 0.4445 0.7488 0.0688 0.059 Uiso 1 1 calc R . .
C51 C 0.3239(4) 0.8248(3) 0.0748(3) 0.0378(11) Uani 1 1 d . . .
C52 C 0.2337(4) 0.8077(3) 0.0219(3) 0.0414(12) Uani 1 1 d . . .
H52 H 0.1821 0.8433 0.0270 0.050 Uiso 1 1 calc R . .
F1 F 0.88763(19) 0.40786(18) 0.43542(15) 0.0378(6) Uani 1 1 d . . .
F2 F 0.9535(2) 0.32499(19) 0.49389(15) 0.0456(8) Uani 1 1 d . . .
F3 F 0.7966(2) 0.33557(18) 0.47819(15) 0.0362(6) Uani 1 1 d . . .
F4 F 0.8596(2) 0.26279(19) 0.38238(16) 0.0470(8) Uani 1 1 d . . .
F5 F 0.3856(2) 0.55604(17) 0.28274(15) 0.0356(6) Uani 1 1 d . . .
F6 F 0.48934(18) 0.50323(17) 0.34456(14) 0.0307(5) Uani 1 1 d . . .
F7 F 0.3388(2) 0.47862(18) 0.33972(16) 0.0364(6) Uani 1 1 d . . .
F8 F 0.3970(2) 0.41719(18) 0.24332(16) 0.0371(6) Uani 1 1 d . . .
F9 F 0.1713(2) 0.69693(18) 0.25616(16) 0.0394(6) Uani 1 1 d . . .
F10 F 0.23254(19) 0.81430(18) 0.24593(15) 0.0355(6) Uani 1 1 d . . .
F11 F 0.0816(2) 0.76640(17) 0.19799(15) 0.0369(6) Uani 1 1 d . . .
F12 F 0.19209(18) 0.69265(16) 0.14903(14) 0.0300(5) Uani 1 1 d . . .
F13 F 0.76850(19) 0.98907(18) 0.24675(15) 0.0341(6) Uani 1 1 d . . .
F14 F 0.84099(19) 0.89274(17) 0.28332(14) 0.0319(5) Uani 1 1 d . . .
F15 F 0.69305(19) 0.91213(17) 0.29286(15) 0.0341(6) Uani 1 1 d . . .
F16 F 0.8080(2) 1.01380(18) 0.36430(16) 0.0396(6) Uani 1 1 d . . .
N1 N 0.5180(3) 0.9269(3) 0.3911(2) 0.0323(8) Uani 1 1 d . . .
N2 N 0.6396(3) 1.0708(3) 0.4520(2) 0.0397(9) Uani 1 1 d . . .
N3 N 0.3152(3) 1.2622(3) 0.3954(3) 0.0401(10) Uani 1 1 d . . .
N4 N 0.2006(3) 1.1138(3) 0.3251(2) 0.0325(9) Uani 1 1 d . . .
N5 N 0.5528(3) 1.1360(3) 0.3321(2) 0.0351(9) Uani 1 1 d . . .
N6 N 0.4709(3) 1.1827(3) 0.3200(2) 0.0358(9) Uani 1 1 d . . .
N7 N 0.3542(3) 1.0257(3) 0.2493(2) 0.0383(9) Uani 1 1 d . . .
N8 N 0.4357(3) 0.9811(3) 0.2663(2) 0.0359(9) Uani 1 1 d . . .
N9 N 0.0406(3) 0.6262(3) -0.0855(3) 0.0403(10) Uani 1 1 d . . .
N10 N 0.0453(3) 0.5860(3) -0.2257(2) 0.0378(9) Uani 1 1 d . . .
N11 N 0.3601(3) 0.4609(2) -0.1729(2) 0.0314(8) Uani 1 1 d . . .
N12 N 0.3608(3) 0.5117(3) -0.0316(2) 0.0387(9) Uani 1 1 d . . .
N13 N 0.2459(3) 0.6805(3) -0.1831(3) 0.0411(10) Uani 1 1 d . . .
N14 N 0.3337(3) 0.6429(3) -0.1678(2) 0.0388(9) Uani 1 1 d . . .
N15 N 0.3260(3) 0.6931(3) -0.0255(2) 0.0376(9) Uani 1 1 d . . .
N16 N 0.2354(3) 0.7279(3) -0.0394(2) 0.0390(9) Uani 1 1 d . . .
O1 O 0.6316(6) 0.8530(6) 0.1136(5) 0.0502(19) Uani 0.50 1 d P . .
H1A H 0.627(10) 0.898(9) 0.101(8) 0.060 Uiso 0.50 1 d P . .
H1B H 0.689(10) 0.854(9) 0.123(8) 0.060 Uiso 0.50 1 d P . .
O2 O 0.9562(6) 0.9301(5) 0.4829(4) 0.0508(18) Uani 0.50 1 d P . .
H2A H 1.0150 0.9185 0.4820 0.061 Uiso 0.50 1 d PR . .
H2B H 0.9518 0.9785 0.5188 0.061 Uiso 0.50 1 d PR . .
O3 O 0.8734(6) 0.8417(5) 0.4670(4) 0.0497(18) Uani 0.50 1 d P . .
H3A H 0.8854 0.8242 0.5038 0.060 Uiso 0.50 1 d PR . .
H3B H 0.8159 0.8578 0.4626 0.060 Uiso 0.50 1 d PR . .
O4 O 0.1248(5) 0.1467(5) 0.0860(4) 0.0408(16) Uani 0.50 1 d P . .
H4B H 0.1698 0.1125 0.0877 0.049 Uiso 0.50 1 d PR . .
H4C H 0.0824 0.1374 0.1092 0.049 Uiso 0.50 1 d PR . .
O5 O 0.2789(5) 0.0310(5) 0.9970(4) 0.0409(16) Uani 0.50 1 d P . .
H5B H 0.3393 0.0413 1.0184 0.049 Uiso 0.50 1 d PR . .
H5C H 0.2468 0.0683 1.0246 0.049 Uiso 0.50 1 d PR . .
O6 O 0.4177(6) 0.2006(5) 0.0367(4) 0.0523(19) Uani 0.50 1 d P . .
H6A H 0.3672 0.2000 0.0044 0.063 Uiso 0.50 1 d PR . .
H6B H 0.4736 0.2157 0.0309 0.063 Uiso 0.50 1 d PR . .
O7 O 0.4075(5) 0.1568(5) 0.1079(4) 0.0417(16) Uani 0.50 1 d P . .
H7A H 0.4110 0.1005 0.0906 0.050 Uiso 0.50 1 d PR . .
H7B H 0.4540 0.1820 0.1461 0.050 Uiso 0.50 1 d PR . .
O8 O 0.9236(5) 0.1872(4) 0.1258(4) 0.0371(15) Uani 0.50 1 d P . .
H8D H 0.8622 0.1836 0.1236 0.045 Uiso 0.50 1 d PR . .
H8B H 0.9373 0.2177 0.1005 0.045 Uiso 0.50 1 d PR . .
O9 O 0.5957(5) 0.0959(4) 0.0855(4) 0.0392(15) Uani 0.50 1 d P . .
H9A H 0.5856 0.0392 0.0628 0.047 Uiso 0.50 1 d PR . .
H9C H 0.5624 0.1210 0.0587 0.047 Uiso 0.50 1 d PR . .
O10 O 0.6062(6) 0.3621(5) 0.5001(4) 0.0495(18) Uani 0.50 1 d P . .
H10D H 0.6051 0.3324 0.4538 0.059 Uiso 0.50 1 d PR . .
H10B H 0.6470 0.3425 0.5274 0.059 Uiso 0.50 1 d PR . .
O11 O 0.0776(6) 0.3243(5) 0.7141(5) 0.0387(19) Uani 0.40 1 d P . .
H11D H 0.1262 0.3277 0.6943 0.046 Uiso 0.40 1 d PR . .
H11A H 0.0819 0.2816 0.7302 0.046 Uiso 0.40 1 d PR . .
O12 O 0.9458(7) 0.0522(6) 0.0296(5) 0.047(2) Uani 0.40 1 d P . .
H12A H 0.9600 -0.0012 0.0103 0.056 Uiso 0.40 1 d PR . .
H12C H 0.9983 0.0878 0.0501 0.056 Uiso 0.40 1 d PR . .
O13 O 0.9383(8) 0.7723(7) 0.8324(6) 0.056(2) Uani 0.40 1 d P . .
H13D H 0.8796 0.7500 0.8252 0.067 Uiso 0.40 1 d PR . .
H13C H 0.9626 0.7439 0.7947 0.067 Uiso 0.40 1 d PR . .
O14 O 0.1060(6) 0.1905(5) 0.8745(4) 0.0327(17) Uani 0.40 1 d P . .
H14B H 0.0658 0.2235 0.8964 0.039 Uiso 0.40 1 d PR . .
H14C H 0.0770 0.1564 0.8301 0.039 Uiso 0.40 1 d PR . .
O15 O 0.0457(6) 0.1408(5) 0.9290(4) 0.0325(17) Uani 0.40 1 d P . .
H15A H -0.0066 0.1086 0.9011 0.039 Uiso 0.40 1 d PR . .
H15B H 0.0841 0.1085 0.9450 0.039 Uiso 0.40 1 d PR . .
Pd1 Pd 0.53512(3) 1.03074(3) 0.35884(2) 0.03555(9) Uani 1 1 d . . .
Pd2 Pd 0.33880(3) 1.14311(2) 0.32179(2) 0.03237(9) Uani 1 1 d . . .
Pd3 Pd 0.14322(3) 0.65892(3) -0.13317(2) 0.03683(9) Uani 1 1 d . . .
Pd4 Pd 0.34903(3) 0.58134(2) -0.09814(2) 0.03138(9) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
F3 B1 F1 109.6(4) . . ?
F3 B1 F4 109.9(4) . . ?
F1 B1 F4 109.6(4) . . ?
F3 B1 F2 110.0(4) . . ?
F1 B1 F2 109.0(4) . . ?
F4 B1 F2 108.9(4) . . ?
F8 B2 F5 109.7(4) . . ?
F8 B2 F7 109.9(4) . . ?
F5 B2 F7 109.4(4) . . ?
F8 B2 F6 109.4(4) . . ?
F5 B2 F6 109.1(4) . . ?
F7 B2 F6 109.4(4) . . ?
F10 B3 F9 109.9(4) . . ?
F10 B3 F11 109.6(4) . . ?
F9 B3 F11 109.6(3) . . ?
F10 B3 F12 109.5(3) . . ?
F9 B3 F12 109.3(4) . . ?
F11 B3 F12 108.9(4) . . ?
F14 B4 F16 111.0(4) . . ?
F14 B4 F15 109.6(4) . . ?
F16 B4 F15 109.3(4) . . ?
F14 B4 F13 109.5(4) . . ?
F16 B4 F13 109.2(4) . . ?
F15 B4 F13 108.2(4) . . ?
N1 C1 C2 120.5(4) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 N1 120.4(5) . . ?
C4 C5 C6 125.7(5) . . ?
N1 C5 C6 113.9(4) . . ?
N2 C6 C7 119.9(4) . . ?
N2 C6 C5 115.9(4) . . ?
C7 C6 C5 124.2(5) . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 N2 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
N3 C11 C12 121.3(4) . . ?
N3 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 N3 119.6(4) . . ?
C14 C15 C16 125.1(4) . . ?
N3 C15 C16 114.9(4) . . ?
N4 C16 C17 119.5(4) . . ?
N4 C16 C15 115.3(4) . . ?
C17 C16 C15 124.9(4) . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 N4 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
N4 C20 H20 120.3 . . ?
C22 C21 N9 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
N9 C21 H21 120.0 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N9 C25 C24 119.8(5) . . ?
N9 C25 C26 115.3(4) . . ?
C24 C25 C26 124.8(5) . . ?
C27 C26 N10 120.9(4) . . ?
C27 C26 C25 124.9(5) . . ?
N10 C26 C25 114.2(4) . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 N10 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
N10 C30 H30 120.0 . . ?
N11 C31 C32 120.4(4) . . ?
N11 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 119.1(5) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N11 C35 C34 120.0(4) . . ?
N11 C35 C36 115.8(4) . . ?
C34 C35 C36 124.2(4) . . ?
C37 C36 N12 120.5(4) . . ?
C37 C36 C35 125.8(5) . . ?
N12 C36 C35 113.7(4) . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.1(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 N12 120.2(5) . . ?
C39 C40 H40 119.9 . . ?
N12 C40 H40 119.9 . . ?
C42 C41 N5 108.9(4) . . ?
C42 C41 H41 125.5 . . ?
N5 C41 H41 125.5 . . ?
C41 C42 C48 129.0(5) . 2_675 ?
C41 C42 C43 107.4(5) . . ?
C48 C42 C43 123.2(5) 2_675 . ?
N6 C43 C42 107.8(5) . . ?
N6 C43 H43 126.1 . . ?
C42 C43 H43 126.1 . . ?
C45 C44 N7 108.5(5) . . ?
C45 C44 H44 125.7 . . ?
N7 C44 H44 125.7 . . ?
C44 C45 C51 128.9(5) . . ?
C44 C45 C46 108.0(5) . . ?
C51 C45 C46 122.9(5) . . ?
N8 C46 C45 106.9(4) . . ?
N8 C46 H46 126.6 . . ?
C45 C46 H46 126.6 . . ?
N13 C47 C48 107.9(5) . . ?
N13 C47 H47 126.0 . . ?
C48 C47 H47 126.0 . . ?
C49 C48 C42 125.1(5) . 2_675 ?
C49 C48 C47 107.2(5) . . ?
C42 C48 C47 127.5(5) 2_675 . ?
C48 C49 N14 109.3(5) . . ?
C48 C49 H49 125.4 . . ?
N14 C49 H49 125.4 . . ?
C51 C50 N15 107.9(5) . . ?
C51 C50 H50 126.0 . . ?
N15 C50 H50 126.0 . . ?
C52 C51 C50 107.8(5) . . ?
C52 C51 C45 126.7(5) . . ?
C50 C51 C45 125.5(5) . . ?
N16 C52 C51 108.4(5) . . ?
N16 C52 H52 125.8 . . ?
C51 C52 H52 125.8 . . ?
C1 N1 C5 119.4(3) . . ?
C1 N1 Pd1 125.9(2) . . ?
C5 N1 Pd1 114.7(2) . . ?
C6 N2 C10 119.9(3) . . ?
C6 N2 Pd1 114.6(2) . . ?
C10 N2 Pd1 125.4(3) . . ?
C11 N3 C15 119.7(3) . . ?
C11 N3 Pd2 126.9(3) . . ?
C15 N3 Pd2 113.3(3) . . ?
C16 N4 C20 120.6(3) . . ?
C16 N4 Pd2 114.3(2) . . ?
C20 N4 Pd2 125.1(3) . . ?
C41 N5 N6 107.8(4) . . ?
C41 N5 Pd1 131.8(3) . . ?
N6 N5 Pd1 118.9(3) . . ?
C43 N6 N5 108.0(4) . . ?
C43 N6 Pd2 126.5(4) . . ?
N5 N6 Pd2 123.2(3) . . ?
N8 N7 C44 108.1(4) . . ?
N8 N7 Pd2 119.2(3) . . ?
C44 N7 Pd2 132.3(4) . . ?
N7 N8 C46 108.5(4) . . ?
N7 N8 Pd1 123.4(3) . . ?
C46 N8 Pd1 127.7(3) . . ?
C21 N9 C25 120.2(3) . . ?
C21 N9 Pd3 125.3(3) . . ?
C25 N9 Pd3 114.3(3) . . ?
C26 N10 C30 119.1(3) . . ?
C26 N10 Pd3 115.4(3) . . ?
C30 N10 Pd3 125.5(2) . . ?
C35 N11 C31 120.0(3) . . ?
C35 N11 Pd4 114.4(2) . . ?
C31 N11 Pd4 125.5(2) . . ?
C36 N12 C40 119.0(3) . . ?
C36 N12 Pd4 115.4(3) . . ?
C40 N12 Pd4 125.6(3) . . ?
N14 N13 C47 108.3(4) . . ?
N14 N13 Pd3 114.9(3) . . ?
C47 N13 Pd3 136.6(4) . . ?
N13 N14 C49 107.3(4) . . ?
N13 N14 Pd4 120.4(3) . . ?
C49 N14 Pd4 131.9(4) . . ?
N16 N15 C50 107.2(4) . . ?
N16 N15 Pd4 118.7(3) . . ?
C50 N15 Pd4 134.1(4) . . ?
C52 N16 N15 108.7(4) . . ?
C52 N16 Pd3 134.4(4) . . ?
N15 N16 Pd3 116.8(3) . . ?
H1A O1 H1B 100(10) . . ?
O3 O2 H2A 116.2 . . ?
O3 O2 H2B 115.9 . . ?
H2A O2 H2B 113.0 . . ?
O2 O3 H3A 109.4 . . ?
O2 O3 H3B 109.6 . . ?
H3A O3 H3B 109.5 . . ?
H4B O4 H4C 109.5 . . ?
H5B O5 H5C 109.5 . . ?
O7 O6 H6A 120.2 . . ?
O7 O6 H6B 120.6 . . ?
H6A O6 H6B 118.6 . . ?
O6 O7 H7A 109.3 . . ?
O6 O7 H7B 109.4 . . ?
H7A O7 H7B 109.5 . . ?
H8D O8 H8B 109.5 . . ?
H9A O9 H9C 109.5 . . ?
H10D O10 H10B 109.5 . . ?
H11D O11 H11A 109.5 . . ?
H12A O12 H12C 109.5 . . ?
H13D O13 H13C 109.5 . . ?
H14B O14 H14C 109.5 . . ?
H15A O15 H15B 109.5 . . ?
N8 Pd1 N5 86.72(17) . . ?
N8 Pd1 N2 175.05(16) . . ?
N5 Pd1 N2 97.37(18) . . ?
N8 Pd1 N1 95.35(17) . . ?
N5 Pd1 N1 177.40(17) . . ?
N2 Pd1 N1 80.64(17) . . ?
N6 Pd2 N7 87.95(17) . . ?
N6 Pd2 N4 174.85(16) . . ?
N7 Pd2 N4 96.38(18) . . ?
N6 Pd2 N3 95.03(17) . . ?
N7 Pd2 N3 176.94(17) . . ?
N4 Pd2 N3 80.61(17) . . ?
N16 Pd3 N13 85.46(18) . . ?
N16 Pd3 N10 176.92(17) . . ?
N13 Pd3 N10 97.47(18) . . ?
N16 Pd3 N9 96.31(18) . . ?
N13 Pd3 N9 175.27(18) . . ?
N10 Pd3 N9 80.70(18) . . ?
N16 Pd3 Pd4 62.25(13) . . ?
N13 Pd3 Pd4 63.01(13) . . ?
N10 Pd3 Pd4 118.26(13) . . ?
N9 Pd3 Pd4 113.96(13) . . ?
N15 Pd4 N14 85.37(18) . . ?
N15 Pd4 N12 97.34(18) . . ?
N14 Pd4 N12 176.63(18) . . ?
N15 Pd4 N11 174.42(16) . . ?
N14 Pd4 N11 96.57(17) . . ?
N12 Pd4 N11 80.55(17) . . ?
N15 Pd4 Pd3 62.17(13) . . ?
N14 Pd4 Pd3 61.63(12) . . ?
N12 Pd4 Pd3 117.89(12) . . ?
N11 Pd4 Pd3 114.18(12) . . ?
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
B1 F3 1.322(5) . ?
B1 F1 1.323(5) . ?
B1 F4 1.332(6) . ?
B1 F2 1.337(6) . ?
B2 F8 1.284(6) . ?
B2 F5 1.288(5) . ?
B2 F7 1.289(5) . ?
B2 F6 1.294(5) . ?
B3 F10 1.304(5) . ?
B3 F9 1.305(5) . ?
B3 F11 1.307(5) . ?
B3 F12 1.311(5) . ?
B4 F14 1.297(5) . ?
B4 F16 1.302(6) . ?
B4 F15 1.312(6) . ?
B4 F13 1.314(6) . ?
C1 N1 1.381(5) . ?
C1 C2 1.387(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.391(6) . ?
C5 C6 1.415(8) . ?
C6 N2 1.385(5) . ?
C6 C7 1.392(7) . ?
C7 C8 1.389(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.393(5) . ?
C10 H10 0.9300 . ?
C11 N3 1.366(5) . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.397(5) . ?
C15 C16 1.410(7) . ?
C16 N4 1.385(4) . ?
C16 C17 1.397(7) . ?
C17 C18 1.386(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(7) . ?
C19 H19 0.9300 . ?
C20 N4 1.394(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(6) . ?
C21 N9 1.391(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(7) . ?
C24 H24 0.9300 . ?
C25 N9 1.392(5) . ?
C25 C26 1.412(8) . ?
C26 C27 1.388(7) . ?
C26 N10 1.394(5) . ?
C27 C28 1.382(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9300 . ?
C30 N10 1.397(5) . ?
C30 H30 0.9300 . ?
C31 N11 1.388(5) . ?
C31 C32 1.394(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.397(6) . ?
C34 H34 0.9300 . ?
C35 N11 1.382(4) . ?
C35 C36 1.404(7) . ?
C36 C37 1.381(7) . ?
C36 N12 1.390(5) . ?
C37 C38 1.390(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(7) . ?
C39 H39 0.9300 . ?
C40 N12 1.406(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.402(7) . ?
C41 N5 1.404(6) . ?
C41 H41 0.9300 . ?
C42 C48 1.410(7) 2_675 ?
C42 C43 1.430(8) . ?
C43 N6 1.408(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.412(8) . ?
C44 N7 1.418(7) . ?
C44 H44 0.9300 . ?
C45 C51 1.421(7) . ?
C45 C46 1.440(7) . ?
C46 N8 1.429(6) . ?
C46 H46 0.9300 . ?
C47 N13 1.414(6) . ?
C47 C48 1.438(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.395(8) . ?
C48 C42 1.410(7) 2_675 ?
C49 N14 1.425(6) . ?
C49 H49 0.9300 . ?
C50 C51 1.420(8) . ?
C50 N15 1.434(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.418(7) . ?
C52 N16 1.405(7) . ?
C52 H52 0.9300 . ?
N1 Pd1 2.006(4) . ?
N2 Pd1 1.984(4) . ?
N3 Pd2 2.013(5) . ?
N4 Pd2 1.993(4) . ?
N5 N6 1.416(5) . ?
N5 Pd1 1.962(4) . ?
N6 Pd2 1.945(4) . ?
N7 N8 1.413(6) . ?
N7 Pd2 1.952(4) . ?
N8 Pd1 1.940(4) . ?
N9 Pd3 1.999(4) . ?
N10 Pd3 1.985(4) . ?
N11 Pd4 1.988(4) . ?
N12 Pd4 1.983(4) . ?
N13 N14 1.413(6) . ?
N13 Pd3 1.964(4) . ?
N14 Pd4 1.932(4) . ?
N15 N16 1.418(6) . ?
N15 Pd4 1.922(4) . ?
N16 Pd3 1.946(4) . ?
O1 H1A 0.83(14) . ?
O1 H1B 0.79(14) . ?
O2 O3 1.703(11) . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8500 . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8500 . ?
O4 H4B 0.8499 . ?
O4 H4C 0.8500 . ?
O5 H5B 0.8500 . ?
O5 H5C 0.8500 . ?
O6 O7 1.791(10) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 H8D 0.8501 . ?
O8 H8B 0.8500 . ?
O9 H9A 0.8500 . ?
O9 H9C 0.8500 . ?
O10 H10D 0.8499 . ?
O10 H10B 0.8500 . ?
O11 H11D 0.8499 . ?
O11 H11A 0.8500 . ?
O12 H12A 0.8501 . ?
O12 H12C 0.8500 . ?
O13 H13D 0.8501 . ?
O13 H13C 0.8501 . ?
O14 H14B 0.8500 . ?
O14 H14C 0.8500 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8501 . ?
Pd3 Pd4 3.2212(10) . ?
