#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304054.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_4304054
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_sum            'C120 H164 B8 F32 N32 O26 Pd8'
_chemical_formula_weight         4016.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.615(5)
_cell_length_b                   33.112(7)
_cell_length_c                   17.229(3)
_cell_measurement_reflns_used    4351
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      0.8
_cell_measurement_theta_min      0.7
_cell_volume                     11509(6)
_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'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23062
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.8204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         11535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0554
_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)+(0.03P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                7077
_reflns_number_total             11535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701344p-file004_1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_Hall     '-C 2y '
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4304054
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'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.5865(4) 1.0000 0.2153(6) 0.0666(19) Uani 1 2 d S . .
B2 B 0.0350(3) 0.73049(18) 0.7158(4) 0.0707(14) Uani 1 1 d . . .
B3 B 0.4674(4) 0.5000 0.2191(6) 0.072(2) Uani 1 2 d S . .
C1 C 0.7923(2) 0.77573(13) 0.2046(3) 0.0696(12) Uani 1 1 d . . .
H1 H 0.8328 0.7780 0.2671 0.083 Uiso 1 1 calc R . .
C2 C 0.7779(2) 0.73990(14) 0.1529(3) 0.0729(13) Uani 1 1 d . . .
H2 H 0.8092 0.7193 0.1795 0.087 Uiso 1 1 calc R . .
C3 C 0.7180(2) 0.73493(15) 0.0634(3) 0.0764(13) Uani 1 1 d . . .
C4 C 0.6747(2) 0.76652(12) 0.0276(3) 0.0644(11) Uani 1 1 d . . .
H4 H 0.6332 0.7641 -0.0334 0.077 Uiso 1 1 calc R . .
C5 C 0.69098(19) 0.80159(12) 0.0792(3) 0.0582(10) Uani 1 1 d . . .
C6 C 0.64462(17) 0.83653(11) 0.0439(3) 0.0624(11) Uani 1 1 d . . .
C7 C 0.5832(2) 0.83629(14) -0.0442(4) 0.0790(14) Uani 1 1 d . . .
H7 H 0.5682 0.8147 -0.0876 0.095 Uiso 1 1 calc R . .
C8 C 0.5421(2) 0.87149(12) -0.0675(3) 0.0692(12) Uani 1 1 d . . .
C9 C 0.5683(2) 0.90252(14) -0.0032(3) 0.0836(16) Uani 1 1 d . . .
H9 H 0.5433 0.9257 -0.0179 0.100 Uiso 1 1 calc R . .
C10 C 0.6317(2) 0.90027(13) 0.0840(3) 0.0692(12) Uani 1 1 d . . .
H10 H 0.6483 0.9221 0.1271 0.083 Uiso 1 1 calc R . .
C11 C 0.6992(2) 0.69510(12) 0.0076(3) 0.0588(10) Uani 1 1 d . . .
H11A H 0.7384 0.6824 0.0234 0.088 Uiso 1 1 calc R . .
H11B H 0.6688 0.7002 -0.0620 0.088 Uiso 1 1 calc R . .
H11C H 0.6787 0.6777 0.0263 0.088 Uiso 1 1 calc R . .
C12 C 0.4742(2) 0.87085(15) -0.1651(4) 0.0832(15) Uani 1 1 d . . .
H12A H 0.4415 0.8725 -0.1549 0.125 Uiso 1 1 calc R . .
H12B H 0.4684 0.8462 -0.1990 0.125 Uiso 1 1 calc R . .
H12C H 0.4694 0.8934 -0.2040 0.125 Uiso 1 1 calc R . .
C13 C 0.6737(2) 0.90288(13) 0.4144(3) 0.0638(11) Uani 1 1 d . . .
H13 H 0.6772 0.9221 0.3785 0.077 Uiso 1 1 calc R . .
C14 C 0.6229(2) 0.90630(13) 0.4190(3) 0.0616(10) Uani 1 1 d . . .
H14 H 0.5929 0.9274 0.3853 0.074 Uiso 1 1 calc R . .
C15 C 0.6142(2) 0.88076(13) 0.4694(3) 0.0621(11) Uani 1 1 d . . .
C16 C 0.6626(2) 0.84883(14) 0.5189(3) 0.0656(11) Uani 1 1 d . . .
H16 H 0.6608 0.8300 0.5573 0.079 Uiso 1 1 calc R . .
C17 C 0.7111(2) 0.84672(13) 0.5082(3) 0.0617(10) Uani 1 1 d . . .
C18 C 0.7631(2) 0.81468(12) 0.5543(3) 0.0577(10) Uani 1 1 d . . .
C19 C 0.7666(2) 0.78374(12) 0.6128(3) 0.0560(10) Uani 1 1 d . . .
H19 H 0.7364 0.7828 0.6260 0.067 Uiso 1 1 calc R . .
C20 C 0.8170(2) 0.75374(13) 0.6520(3) 0.0666(12) Uani 1 1 d . . .
C21 C 0.8610(2) 0.75567(12) 0.6299(3) 0.0638(11) Uani 1 1 d . . .
H21 H 0.8956 0.7374 0.6557 0.077 Uiso 1 1 calc R . .
C22 C 0.8499(2) 0.78669(13) 0.5669(3) 0.0695(12) Uani 1 1 d . . .
H22 H 0.8763 0.7874 0.5469 0.083 Uiso 1 1 calc R . .
C23 C 0.5663(2) 0.88249(14) 0.4935(3) 0.0656(11) Uani 1 1 d . . .
H23A H 0.5721 0.9075 0.5263 0.098 Uiso 1 1 calc R . .
H23B H 0.5748 0.8603 0.5358 0.098 Uiso 1 1 calc R . .
H23C H 0.5216 0.8808 0.4337 0.098 Uiso 1 1 calc R . .
C24 C 0.8227(2) 0.72014(12) 0.7215(3) 0.0707(13) Uani 1 1 d . . .
H24A H 0.8480 0.6979 0.7251 0.106 Uiso 1 1 calc R . .
H24B H 0.7791 0.7110 0.6956 0.106 Uiso 1 1 calc R . .
H24C H 0.8442 0.7311 0.7863 0.106 Uiso 1 1 calc R . .
C25 C 0.7704(2) 0.95182(13) 0.2675(3) 0.0654(11) Uani 1 1 d . . .
H25 H 0.7643 0.9596 0.2105 0.078 Uiso 1 1 calc R . .
C26 C 0.7800(2) 0.97820(12) 0.3371(3) 0.0656(11) Uani 1 1 d . . .
C27 C 0.78742(18) 0.95377(12) 0.4069(3) 0.0614(11) Uani 1 1 d . . .
H27 H 0.7953 0.9626 0.4646 0.074 Uiso 1 1 calc R . .
C28 C 0.9326(2) 0.84941(13) 0.5170(3) 0.0712(13) Uani 1 1 d . . .
H28 H 0.9539 0.8506 0.5844 0.085 Uiso 1 1 calc R . .
C29 C 0.9642(2) 0.84612(14) 0.4752(3) 0.0708(13) Uani 1 1 d . . .
C30 C 0.9131(2) 0.84558(13) 0.3738(3) 0.0701(12) Uani 1 1 d . . .
H30 H 0.9183 0.8431 0.3251 0.084 Uiso 1 1 calc R . .
F11 F 0.60528(12) 0.96518(8) 0.20128(19) 0.0831(8) Uani 1 1 d . . .
F12 F 0.52120(17) 1.0000 0.1538(3) 0.0725(10) Uani 1 2 d S . .
F13 F 0.61597(17) 1.0000 0.3139(3) 0.0727(10) Uani 1 2 d S . .
F21 F -0.01649(12) 0.74789(7) 0.63287(17) 0.0731(7) Uani 1 1 d . . .
F22 F 0.00159(13) 0.70843(8) 0.73851(19) 0.0787(7) Uani 1 1 d . . .
F23 F 0.07406(11) 0.75557(7) 0.79079(17) 0.0658(6) Uani 1 1 d . . .
F24 F 0.06978(12) 0.70428(8) 0.70253(18) 0.0702(7) Uani 1 1 d . . .
F31 F 0.5179(2) 0.51906(14) 0.3052(4) 0.0667(12) Uani 0.50 1 d P . .
F32 F 0.4899(2) 0.47672(14) 0.1824(4) 0.0658(12) Uani 0.50 1 d P . .
F33 F 0.4347(2) 0.47632(12) 0.2393(3) 0.0555(11) Uani 0.50 1 d P . .
F34 F 0.4170(2) 0.52490(13) 0.1526(4) 0.0643(12) Uani 0.50 1 d P . .
N1 N 0.75071(16) 0.80688(10) 0.1689(3) 0.0590(8) Uani 1 1 d . . .
N2 N 0.66952(16) 0.86861(11) 0.1085(2) 0.0666(10) Uani 1 1 d . . .
N3 N 0.71760(16) 0.87453(10) 0.4569(2) 0.0557(8) Uani 1 1 d . . .
N4 N 0.80441(15) 0.81521(10) 0.5332(2) 0.0568(8) Uani 1 1 d . . .
N5 N 0.77111(18) 0.91294(11) 0.2934(3) 0.0742(11) Uani 1 1 d . . .
N6 N 0.78143(18) 0.91426(11) 0.3795(3) 0.0651(9) Uani 1 1 d . . .
N7 N 0.86664(17) 0.85061(11) 0.4464(3) 0.0731(11) Uani 1 1 d . . .
N8 N 0.85498(18) 0.84931(10) 0.3582(3) 0.0640(9) Uani 1 1 d . . .
O1 O 0.8440(4) 0.8819(2) 0.7172(5) 0.084(2) Uani 0.40 1 d P . .
H1D H 0.8391 0.8717 0.6678 0.100 Uiso 0.40 1 d PR . .
H1B H 0.8081 0.8796 0.7097 0.100 Uiso 0.40 1 d PR . .
O2 O 0.9984(4) 0.8992(3) 0.9163(7) 0.101(3) Uani 0.40 1 d P . .
H2D H 0.9588 0.8946 0.8657 0.122 Uiso 0.40 1 d PR . .
H2B H 1.0202 0.8773 0.9366 0.122 Uiso 0.40 1 d PR . .
O3 O 0.1918(4) 0.8854(3) 0.1712(6) 0.085(2) Uani 0.40 1 d P . .
H3D H 0.2339 0.8862 0.2101 0.102 Uiso 0.40 1 d PR . .
H3C H 0.1790 0.8610 0.1578 0.102 Uiso 0.40 1 d PR . .
O4 O 0.1467(4) 0.8954(2) 0.0026(5) 0.079(2) Uani 0.40 1 d P . .
H4D H 0.1627 0.8917 0.0623 0.094 Uiso 0.40 1 d PR . .
H4B H 0.1587 0.9184 -0.0033 0.094 Uiso 0.40 1 d PR . .
O5 O 0.5089(4) 0.5437(2) 0.4287(6) 0.070(2) Uani 0.40 1 d P . .
H5D H 0.4867 0.5653 0.4024 0.084 Uiso 0.40 1 d PR . .
H5B H 0.5483 0.5496 0.4781 0.084 Uiso 0.40 1 d PR . .
O6 O 0.4871(4) 0.5000 0.0606(5) 0.090(3) Uani 0.60 2 d SP . .
H6A H 0.4649 0.4774 0.0664 0.108 Uiso 0.30 1 d PR . .
H6C H 0.4619 0.5180 0.0436 0.108 Uiso 0.30 1 d PR . .
O7 O 0.2293(4) 0.5210(3) 0.0197(6) 0.102(3) Uani 0.40 1 d P . .
H7A H 0.1919 0.5099 -0.0066 0.123 Uiso 0.40 1 d PR . .
H7B H 0.2277 0.5455 0.0330 0.123 Uiso 0.40 1 d PR . .
O8 O 0.6503(3) 1.0000 0.0801(5) 0.097(2) Uani 0.80 2 d SP . .
H8A H 0.6638 0.9808 0.0637 0.116 Uiso 0.40 1 d PR . .
H8B H 0.6176 1.0116 0.0286 0.116 Uiso 0.40 1 d PR . .
O9 O 0.0000 0.7175(3) 0.5000 0.091(2) Uani 0.60 2 d SP . .
H9C H -0.0208 0.7325 0.5128 0.109 Uiso 0.30 1 d PR . .
H9D H 0.0312 0.7062 0.5535 0.109 Uiso 0.30 1 d PR . .
O10 O 0.4284(3) 0.0000 0.1640(5) 0.0903(19) Uani 0.80 2 d SP . .
H10D H 0.4601 0.0000 0.1605 0.108 Uiso 0.80 2 d SPR . .
H10C H 0.4309 0.0210 0.1946 0.108 Uiso 0.40 1 d PR . .
O11 O 0.3140(2) 0.5000 0.7300(3) 0.0540(11) Uani 0.80 2 d SP . .
H11D H 0.2899 0.4905 0.6717 0.065 Uiso 0.40 1 d PR . .
H11E H 0.3500 0.4867 0.7637 0.065 Uiso 0.40 1 d PR . .
O12 O 0.5274(5) 0.9825(3) 0.3580(7) 0.088(4) Uani 0.30 1 d P . .
H12D H 0.5182 0.9675 0.3880 0.106 Uiso 0.30 1 d PR . .
H12E H 0.5400 1.0062 0.3813 0.106 Uiso 0.30 1 d PR . .
O13 O 0.1921(3) 0.5000 0.7663(4) 0.0818(17) Uani 0.80 2 d SP . .
H13B H 0.1685 0.5210 0.7377 0.098 Uiso 0.40 1 d PR . .
H13C H 0.1685 0.4790 0.7377 0.098 Uiso 0.40 1 d PR . .
O14 O 0.1220(4) 0.5000 0.6001(7) 0.104(3) Uani 0.60 2 d SP . .
H14B H 0.1288 0.5210 0.5790 0.125 Uiso 0.30 1 d PR . .
H14C H 0.1288 0.4790 0.5790 0.125 Uiso 0.30 1 d PR . .
O15 O 0.1826(5) 0.5879(4) 0.7687(8) 0.086(3) Uani 0.30 1 d P . .
H15D H 0.1690 0.5676 0.7306 0.103 Uiso 0.30 1 d PR . .
H15A H 0.1657 0.6093 0.7346 0.103 Uiso 0.30 1 d PR . .
O16 O 0.1717(4) 0.5935(3) 0.8785(6) 0.063(2) Uani 0.30 1 d P . .
H16A H 0.1880 0.6157 0.9094 0.075 Uiso 0.30 1 d PR . .
H16B H 0.1307 0.5926 0.8522 0.075 Uiso 0.30 1 d PR . .
O17 O 0.0357(4) 0.8567(2) 0.7751(5) 0.075(2) Uani 0.40 1 d P . .
H17D H 0.0480 0.8322 0.7848 0.090 Uiso 0.40 1 d PR . .
H17A H 0.0286 0.8635 0.8154 0.090 Uiso 0.40 1 d PR . .
O18 O 1.0002(5) 0.7771(4) 0.9525(7) 0.097(4) Uani 0.30 1 d P . .
H18A H 1.0194 0.7860 1.0105 0.116 Uiso 0.30 1 d PR . .
H18B H 0.9591 0.7739 0.9238 0.116 Uiso 0.30 1 d PR . .
Pd1 Pd 0.763251(15) 0.859789(9) 0.23362(2) 0.05941(10) Uani 1 1 d . . .
Pd2 Pd 0.793170(15) 0.863887(9) 0.45185(2) 0.05824(10) 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
F12 B1 F11 106.0(4) . . ?
F12 B1 F11 106.0(4) . 6_575 ?
F11 B1 F11 120.5(7) . 6_575 ?
F12 B1 F13 117.1(6) . . ?
F11 B1 F13 104.0(4) . . ?
F11 B1 F13 104.0(4) 6_575 . ?
F23 B2 F21 115.2(5) . . ?
F23 B2 F22 106.7(4) . . ?
F21 B2 F22 99.1(4) . . ?
F23 B2 F24 112.5(4) . . ?
F21 B2 F24 114.3(5) . . ?
F22 B2 F24 107.5(4) . . ?
F32 B3 F32 70.7(6) . 6_565 ?
F32 B3 F33 169.6(8) . 6_565 ?
F32 B3 F33 107.8(3) 6_565 6_565 ?
F32 B3 F33 107.8(3) . . ?
F32 B3 F33 169.6(8) 6_565 . ?
F33 B3 F33 71.6(6) 6_565 . ?
F32 B3 F34 73.2(4) . 6_565 ?
F32 B3 F34 114.6(7) 6_565 6_565 ?
F33 B3 F34 98.7(6) 6_565 6_565 ?
F33 B3 F34 56.0(4) . 6_565 ?
F32 B3 F34 114.6(7) . . ?
F32 B3 F34 73.2(4) 6_565 . ?
F33 B3 F34 56.0(4) 6_565 . ?
F33 B3 F34 98.7(6) . . ?
F34 B3 F34 74.9(6) 6_565 . ?
F32 B3 F31 112.5(7) . . ?
F32 B3 F31 81.6(5) 6_565 . ?
F33 B3 F31 77.1(4) 6_565 . ?
F33 B3 F31 108.1(7) . . ?
F34 B3 F31 163.7(7) 6_565 . ?
F34 B3 F31 113.8(3) . . ?
F32 B3 F31 81.6(5) . 6_565 ?
F32 B3 F31 112.5(7) 6_565 6_565 ?
F33 B3 F31 108.1(7) 6_565 6_565 ?
F33 B3 F31 77.1(4) . 6_565 ?
F34 B3 F31 113.8(3) 6_565 6_565 ?
F34 B3 F31 163.7(7) . 6_565 ?
F31 B3 F31 54.4(5) . 6_565 ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 C11 121.1(4) . . ?
C4 C3 C11 121.7(4) . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 114.8(3) . . ?
C4 C5 C6 123.2(4) . . ?
C7 C6 N2 123.3(4) . . ?
C7 C6 C5 122.3(4) . . ?
N2 C6 C5 114.3(3) . . ?
C6 C7 C8 116.6(4) . . ?
C6 C7 H7 121.7 . . ?
C8 C7 H7 121.7 . . ?
C9 C8 C7 118.4(4) . . ?
C9 C8 C12 125.4(4) . . ?
C7 C8 C12 116.2(4) . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 122.5(4) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 124.0(4) . . ?
N3 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C15 C14 C13 122.6(4) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 115.1(4) . . ?
C14 C15 C23 130.2(4) . . ?
C16 C15 C23 114.3(4) . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N3 C17 C16 122.7(4) . . ?
N3 C17 C18 113.7(4) . . ?
C16 C17 C18 123.5(4) . . ?
N4 C18 C19 120.2(4) . . ?
N4 C18 C17 116.7(4) . . ?
C19 C18 C17 122.9(4) . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 C24 121.9(4) . . ?
C19 C20 C24 118.9(4) . . ?
C22 C21 C20 115.9(4) . . ?
C22 C21 H21 122.1 . . ?
C20 C21 H21 122.1 . . ?
N4 C22 C21 124.8(5) . . ?
N4 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 110.9(4) . . ?
N5 C25 H25 124.5 . . ?
C26 C25 H25 124.5 . . ?
C27 C26 C25 104.2(4) . . ?
C27 C26 C26 126.4(3) . 6_575 ?
C25 C26 C26 129.4(3) . 6_575 ?
C26 C27 N6 109.7(4) . . ?
C26 C27 H27 125.1 . . ?
N6 C27 H27 125.1 . . ?
N7 C28 C29 110.2(4) . . ?
N7 C28 H28 124.9 . . ?
C29 C28 H28 124.9 . . ?
C28 C29 C30 104.7(4) . . ?
C28 C29 C29 128.2(5) . 2_756 ?
C30 C29 C29 127.0(6) . 2_756 ?
N8 C30 C29 108.6(5) . . ?
N8 C30 H30 125.7 . . ?
C29 C30 H30 125.7 . . ?
F31 F31 B3 62.8(3) 6_565 . ?
F31 F31 F33 95.2(2) 6_565 6_565 ?
B3 F31 F33 50.4(4) . 6_565 ?
F31 F31 F32 94.5(2) 6_565 6_565 ?
B3 F31 F32 48.0(4) . 6_565 ?
F33 F31 F32 77.0(3) 6_565 6_565 ?
B3 F32 F32 54.6(3) . 6_565 ?
B3 F32 F34 54.1(4) . 6_565 ?
F32 F32 F34 91.9(2) 6_565 6_565 ?
B3 F32 F31 50.4(4) . 6_565 ?
F32 F32 F31 85.5(2) 6_565 6_565 ?
F34 F32 F31 85.4(3) 6_565 6_565 ?
F34 F33 B3 62.6(4) 6_565 . ?
F34 F33 F33 91.8(3) 6_565 6_565 ?
B3 F33 F33 54.2(3) . 6_565 ?
F34 F33 F31 100.5(4) 6_565 6_565 ?
B3 F33 F31 52.5(4) . 6_565 ?
F33 F33 F31 84.8(2) 6_565 6_565 ?
F33 F34 B3 61.4(5) 6_565 . ?
F33 F34 F32 97.0(4) 6_565 6_565 ?
B3 F34 F32 52.7(4) . 6_565 ?
F33 F34 F34 88.2(3) 6_565 6_565 ?
B3 F34 F34 52.5(3) . 6_565 ?
F32 F34 F34 88.1(2) 6_565 6_565 ?
C1 N1 C5 116.5(4) . . ?
C1 N1 Pd1 128.0(3) . . ?
C5 N1 Pd1 115.5(3) . . ?
C10 N2 C6 118.3(3) . . ?
C10 N2 Pd1 127.9(3) . . ?
C6 N2 Pd1 113.8(2) . . ?
C13 N3 C17 116.7(4) . . ?
C13 N3 Pd2 128.6(3) . . ?
C17 N3 Pd2 114.5(3) . . ?
C18 N4 C22 120.7(4) . . ?
C18 N4 Pd2 113.9(3) . . ?
C22 N4 Pd2 125.4(3) . . ?
N6 N5 C25 106.6(4) . . ?
N6 N5 Pd1 119.4(3) . . ?
C25 N5 Pd1 133.9(3) . . ?
N5 N6 C27 108.6(4) . . ?
N5 N6 Pd2 121.2(3) . . ?
C27 N6 Pd2 130.1(3) . . ?
C28 N7 N8 107.4(4) . . ?
C28 N7 Pd2 131.5(4) . . ?
N8 N7 Pd2 119.9(3) . . ?
C30 N8 N7 109.1(4) . . ?
C30 N8 Pd1 130.6(3) . . ?
N7 N8 Pd1 119.8(3) . . ?
H1D O1 H1B 109.5 . . ?
H2D O2 H2B 109.5 . . ?
H3D O3 H3C 109.5 . . ?
H4D O4 H4B 109.5 . . ?
H5D O5 H5B 109.5 . . ?
H6A O6 H6C 102.9 . . ?
O7 O7 H7A 64.2 6_565 . ?
O7 O7 H7B 162.4 6_565 . ?
H7A O7 H7B 109.5 . . ?
H8A O8 H8B 109.5 . . ?
H9C O9 H9D 107.4 . . ?
H10D O10 H10C 109.5 . . ?
H11D O11 H11E 108.0 . . ?
O12 O12 H12D 125.8 6_575 . ?
H12D O12 H12E 114.8 . . ?
H13B O13 H13C 109.5 . . ?
H14B O14 H14C 109.5 . . ?
H15D O15 H15A 109.5 . . ?
H16A O16 H16B 109.5 . . ?
H17D O17 H17A 109.5 . . ?
O18 O18 H18B 79.2 2_757 . ?
H18A O18 H18B 109.8 . . ?
N5 Pd1 N1 177.26(14) . . ?
N5 Pd1 N8 85.45(14) . . ?
N1 Pd1 N8 97.20(14) . . ?
N5 Pd1 N2 95.67(14) . . ?
N1 Pd1 N2 81.66(14) . . ?
N8 Pd1 N2 178.05(15) . . ?
N7 Pd2 N6 86.44(15) . . ?
N7 Pd2 N3 177.27(14) . . ?
N6 Pd2 N3 95.84(14) . . ?
N7 Pd2 N4 96.94(14) . . ?
N6 Pd2 N4 175.26(15) . . ?
N3 Pd2 N4 80.86(13) . . ?
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 F12 1.317(8) . ?
B1 F11 1.328(5) . ?
B1 F11 1.328(5) 6_575 ?
B1 F13 1.369(9) . ?
B2 F23 1.329(6) . ?
B2 F21 1.338(6) . ?
B2 F22 1.353(6) . ?
B2 F24 1.360(7) . ?
B3 F32 1.332(8) . ?
B3 F32 1.332(8) 6_565 ?
B3 F33 1.340(8) 6_565 ?
B3 F33 1.340(8) . ?
B3 F34 1.356(8) 6_565 ?
B3 F34 1.356(8) . ?
B3 F31 1.381(8) . ?
B3 F31 1.381(8) 6_565 ?
C1 N1 1.330(5) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(6) . ?
C3 C11 1.525(6) . ?
C4 C5 1.363(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.359(5) . ?
C5 C6 1.493(5) . ?
C6 C7 1.355(6) . ?
C6 N2 1.378(5) . ?
C7 C8 1.452(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.349(6) . ?
C8 C12 1.499(6) . ?
C9 C10 1.375(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.308(5) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N3 1.291(5) . ?
C13 C14 1.356(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.326(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.442(6) . ?
C15 C23 1.521(6) . ?
C16 C17 1.365(6) . ?
C16 H16 0.9300 . ?
C17 N3 1.355(5) . ?
C17 C18 1.492(6) . ?
C18 N4 1.314(5) . ?
C18 C19 1.402(6) . ?
C19 C20 1.427(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(6) . ?
C20 C24 1.575(6) . ?
C21 C22 1.391(6) . ?
C21 H21 0.9300 . ?
C22 N4 1.324(5) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N5 1.359(5) . ?
C25 C26 1.377(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(6) . ?
C26 C26 1.443(8) 6_575 ?
C27 N6 1.368(5) . ?
C27 H27 0.9300 . ?
C28 N7 1.344(5) . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.395(6) . ?
C29 C29 1.469(9) 2_756 ?
C30 N8 1.345(6) . ?
C30 H30 0.9300 . ?
F31 F31 1.262(9) 6_565 ?
F31 F33 1.695(6) 6_565 ?
F31 F32 1.772(7) 6_565 ?
F32 F32 1.541(9) 6_565 ?
F32 F34 1.603(6) 6_565 ?
F32 F31 1.772(7) 6_565 ?
F33 F34 1.265(6) 6_565 ?
F33 F33 1.568(8) 6_565 ?
F33 F31 1.695(6) 6_565 ?
F34 F33 1.265(6) 6_565 ?
F34 F32 1.603(6) 6_565 ?
F34 F34 1.649(8) 6_565 ?
N1 Pd1 1.993(4) . ?
N2 Pd1 2.030(3) . ?
N3 Pd2 2.022(3) . ?
N4 Pd2 2.037(3) . ?
N5 N6 1.338(5) . ?
N5 Pd1 1.986(4) . ?
N6 Pd2 1.991(4) . ?
N7 N8 1.356(5) . ?
N7 Pd2 1.990(4) . ?
N8 Pd1 2.009(4) . ?
O1 H1D 0.8502 . ?
O1 H1B 0.8500 . ?
O2 H2D 0.8500 . ?
O2 H2B 0.8500 . ?
O3 H3D 0.8500 . ?
O3 H3C 0.8499 . ?
O4 H4D 0.8501 . ?
O4 H4B 0.8501 . ?
O5 H5D 0.8501 . ?
O5 H5B 0.8500 . ?
O6 H6A 0.9798 . ?
O6 H6C 0.7888 . ?
O7 O7 1.393(17) 6_565 ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8499 . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?
O10 H10D 0.8501 . ?
O10 H10C 0.8500 . ?
O11 H11D 0.8500 . ?
O11 H11E 0.8500 . ?
O12 O12 1.16(2) 6_575 ?
O12 H12D 0.8500 . ?
O12 H12E 0.8500 . ?
O13 H13B 0.8500 . ?
O13 H13C 0.8500 . ?
O14 H14B 0.8501 . ?
O14 H14C 0.8501 . ?
O15 H15D 0.8501 . ?
O15 H15A 0.8499 . ?
O16 H16A 0.8499 . ?
O16 H16B 0.8500 . ?
O17 H17D 0.8500 . ?
O17 H17A 0.8500 . ?
O18 O18 1.64(2) 2_757 ?
O18 H18A 0.8501 . ?
O18 H18B 0.8500 . ?
