#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/61/4076157.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_4076157
loop_
_publ_author_name
'Song, Li-Cheng'
'Jin, Guo-Xia'
'Wang, Hu-Ting'
'Zhang, Wen-Xiong'
'Hu, Qing-Mei'
_publ_section_title
;
 Self-Assembly of Cationic Pd(II)/Pt(II) Metallomacrocycles Containing
 Tetrahedral C2Co2Clusters from Rigid Cluster-Bridged Bipyridine
 (4-C5H4N)2C2Co2(CO)6and Diphosphine- or Diarsine-Chelated Pd(II)/Pt(II)
 Complexes [M(dppb)(H2O)2][OTf]2(M = Pd, Pt), [Pd(dpab)(H2O)(OTf)][OTf],
 and [Pt(dpab)(H2O)2][OTf]2
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6464
_journal_paper_doi               10.1021/om050668s
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C102 H78 Cl18 Co4 F12 N4 O24 P4 Pd2 S4'
_chemical_formula_weight         3310.42
_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                113.802(5)
_cell_angle_beta                 102.796(6)
_cell_angle_gamma                96.690(6)
_cell_formula_units_Z            1
_cell_length_a                   13.871(5)
_cell_length_b                   16.717(6)
_cell_length_c                   18.592(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3743(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.2071
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19569
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.9028
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0055P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                5459
_reflns_number_total             13566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050668ssi20050803_051447.cif
_cod_data_source_block           50312am
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C102 H78 Cl18Co4 F12 N4 O24 P4 Pd2 S4'
_cod_database_code               4076157
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
Pd1 Pd 0.72818(4) 0.80302(3) 0.69928(3) 0.03837(16) Uani 1 1 d .
N1 N 0.8493(4) 0.7835(3) 0.7757(3) 0.0449(15) Uani 1 1 d .
N2 N 1.2388(4) 1.0656(4) 1.2069(3) 0.0455(15) Uani 1 1 d .
C1 C 0.9465(5) 0.8203(4) 0.7904(4) 0.0430(18) Uani 1 1 d .
H1 H 0.9622 0.8551 0.7643 0.052 Uiso 1 1 calc R
C2 C 1.0247(5) 0.8085(4) 0.8428(4) 0.055(2) Uani 1 1 d .
H2 H 1.0917 0.8343 0.8507 0.066 Uiso 1 1 calc R
C3 C 1.0042(5) 0.7583(4) 0.8840(4) 0.0414(17) Uani 1 1 d .
C4 C 0.9032(5) 0.7218(4) 0.8695(4) 0.0477(19) Uani 1 1 d .
H4 H 0.8849 0.6865 0.8944 0.057 Uiso 1 1 calc R
C5 C 0.8300(5) 0.7387(4) 0.8175(4) 0.0496(19) Uani 1 1 d .
H5 H 0.7623 0.7170 0.8113 0.059 Uiso 1 1 calc R
C6 C 1.0839(5) 0.7471(4) 0.9426(4) 0.056(2) Uani 1 1 d .
C7 C 1.2779(8) 0.7872(7) 0.9060(6) 0.095(3) Uani 1 1 d .
C8 C 1.3326(8) 0.7075(6) 1.0035(6) 0.098(3) Uani 1 1 d .
C9 C 1.1813(7) 0.6113(6) 0.8466(5) 0.079(3) Uani 1 1 d .
C10 C 1.1543(5) 0.7969(4) 1.0184(4) 0.054(2) Uani 1 1 d .
C11 C 1.1844(5) 0.8888(5) 1.0821(4) 0.0456(18) Uani 1 1 d .
C12 C 1.2371(6) 0.9586(5) 1.0759(4) 0.065(2) Uani 1 1 d .
H12 H 1.2552 0.9476 1.0281 0.078 Uiso 1 1 calc R
C13 C 1.2644(6) 1.0448(5) 1.1379(4) 0.067(2) Uani 1 1 d .
H13 H 1.3020 1.0899 1.1313 0.081 Uiso 1 1 calc R
C14 C 1.1847(5) 0.9988(5) 1.2133(4) 0.054(2) Uani 1 1 d .
H14 H 1.1627 1.0122 1.2597 0.065 Uiso 1 1 calc R
C15 C 1.1595(5) 0.9091(4) 1.1532(4) 0.060(2) Uani 1 1 d .
H15 H 1.1260 0.8638 1.1620 0.072 Uiso 1 1 calc R
C16 C 1.1816(8) 0.6651(6) 1.0886(6) 0.099(3) Uani 1 1 d .
C17 C 1.0313(7) 0.5610(6) 0.9318(5) 0.088(3) Uani 1 1 d .
C18 C 0.9897(8) 0.7016(6) 1.0527(5) 0.074(3) Uani 1 1 d .
C19 C 0.7571(6) 0.5869(4) 0.6383(4) 0.052(2) Uani 1 1 d .
C20 C 0.8517(7) 0.5689(5) 0.6414(5) 0.070(2) Uani 1 1 d .
H20 H 0.8948 0.5943 0.6205 0.084 Uiso 1 1 calc R
C21 C 0.8831(8) 0.5125(7) 0.6759(6) 0.102(4) Uani 1 1 d .
H21 H 0.9491 0.5048 0.6806 0.123 Uiso 1 1 calc R
C22 C 0.8248(9) 0.4694(7) 0.7024(6) 0.101(4) Uani 1 1 d .
H22 H 0.8457 0.4277 0.7198 0.122 Uiso 1 1 calc R
C23 C 0.7322(8) 0.4893(6) 0.7029(5) 0.094(3) Uani 1 1 d .
H23 H 0.6918 0.4641 0.7257 0.112 Uiso 1 1 calc R
C24 C 0.6952(6) 0.5465(5) 0.6705(4) 0.070(2) Uani 1 1 d .
H24 H 0.6308 0.5572 0.6703 0.084 Uiso 1 1 calc R
C25 C 0.7918(5) 0.6684(5) 0.5340(4) 0.0512(19) Uani 1 1 d .
C26 C 0.8719(6) 0.7411(5) 0.5588(4) 0.065(2) Uani 1 1 d .
H26 H 0.8850 0.7888 0.6106 0.079 Uiso 1 1 calc R
C27 C 0.9319(6) 0.7463(6) 0.5119(6) 0.091(3) Uani 1 1 d .
H27 H 0.9842 0.7965 0.5303 0.109 Uiso 1 1 calc R
C28 C 0.9124(8) 0.6736(8) 0.4350(6) 0.110(4) Uani 1 1 d .
H28 H 0.9519 0.6754 0.4010 0.132 Uiso 1 1 calc R
C29 C 0.8371(8) 0.6011(7) 0.4094(5) 0.119(4) Uani 1 1 d .
H29 H 0.8266 0.5523 0.3587 0.143 Uiso 1 1 calc R
C30 C 0.7758(6) 0.5982(5) 0.4570(5) 0.083(3) Uani 1 1 d .
H30 H 0.7225 0.5484 0.4374 0.099 Uiso 1 1 calc R
C31 C 0.5905(5) 0.5997(4) 0.5281(4) 0.055(2) Uani 1 1 d .
H31A H 0.5955 0.5391 0.4950 0.067 Uiso 1 1 calc R
H31B H 0.5452 0.5957 0.5600 0.067 Uiso 1 1 calc R
C32 C 0.5428(6) 0.6384(4) 0.4700(4) 0.060(2) Uani 1 1 d .
H32A H 0.5946 0.6851 0.4733 0.072 Uiso 1 1 calc R
H32B H 0.5214 0.5911 0.4140 0.072 Uiso 1 1 calc R
C33 C 0.4523(5) 0.6774(5) 0.4878(4) 0.066(2) Uani 1 1 d .
H33A H 0.3951 0.6285 0.4725 0.079 Uiso 1 1 calc R
H33B H 0.4339 0.7074 0.4534 0.079 Uiso 1 1 calc R
C34 C 0.4711(5) 0.7442(4) 0.5777(4) 0.055(2) Uani 1 1 d .
H34A H 0.4690 0.7102 0.6092 0.066 Uiso 1 1 calc R
H34B H 0.4150 0.7738 0.5807 0.066 Uiso 1 1 calc R
C35 C 0.6132(5) 0.8704(4) 0.5562(4) 0.0503(19) Uani 1 1 d .
C36 C 0.5328(6) 0.8822(5) 0.5030(5) 0.070(2) Uani 1 1 d .
H36 H 0.4671 0.8715 0.5065 0.084 Uiso 1 1 calc R
C37 C 0.5514(8) 0.9096(6) 0.4457(5) 0.094(3) Uani 1 1 d .
H37 H 0.4977 0.9168 0.4105 0.113 Uiso 1 1 calc R
C38 C 0.6467(9) 0.9261(7) 0.4398(6) 0.105(3) Uani 1 1 d .
H38 H 0.6582 0.9424 0.3996 0.126 Uiso 1 1 calc R
C39 C 0.7254(7) 0.9184(5) 0.4935(5) 0.086(3) Uani 1 1 d .
H39 H 0.7914 0.9323 0.4917 0.103 Uiso 1 1 calc R
C40 C 0.7074(6) 0.8902(5) 0.5507(4) 0.059(2) Uani 1 1 d .
H40 H 0.7619 0.8847 0.5864 0.071 Uiso 1 1 calc R
C41 C 0.5503(5) 0.9227(5) 0.7006(4) 0.0478(19) Uani 1 1 d .
C42 C 0.5737(5) 1.0085(5) 0.7126(4) 0.061(2) Uani 1 1 d .
H42 H 0.6120 1.0215 0.6819 0.073 Uiso 1 1 calc R
C43 C 0.5440(7) 1.0794(7) 0.7685(5) 0.087(3) Uani 1 1 d .
H43 H 0.5613 1.1377 0.7746 0.104 Uiso 1 1 calc R
C44 C 0.4900(8) 1.0597(7) 0.8124(7) 0.112(4) Uani 1 1 d .
H44 H 0.4689 1.1053 0.8498 0.134 Uiso 1 1 calc R
C45 C 0.4647(7) 0.9745(7) 0.8043(6) 0.109(3) Uani 1 1 d .
H45 H 0.4273 0.9627 0.8361 0.130 Uiso 1 1 calc R
C46 C 0.4950(6) 0.9058(5) 0.7484(6) 0.086(3) Uani 1 1 d .
H46 H 0.4781 0.8477 0.7430 0.103 Uiso 1 1 calc R
C47 C 0.4832(11) 0.5988(18) 0.8090(12) 0.178(8) Uani 1 1 d .
C48 C 0.1036(13) 0.0341(12) 0.6384(10) 0.144(5) Uani 1 1 d .
C49 C 0.8394(7) 0.1874(6) 0.6419(6) 0.113(3) Uani 1 1 d .
H49 H 0.8618 0.1313 0.6312 0.135 Uiso 1 1 calc R
C50 C 0.2035(7) 0.7019(7) 0.6435(6) 0.108(3) Uani 1 1 d .
H50 H 0.2688 0.7017 0.6770 0.130 Uiso 1 1 calc R
C51 C 0.1882(7) 0.0982(5) 0.9274(5) 0.100(3) Uani 1 1 d .
H51 H 0.1612 0.1151 0.8835 0.120 Uiso 1 1 calc R
O1 O 1.3168(6) 0.8355(5) 0.8862(5) 0.139(3) Uani 1 1 d .
O2 O 1.1555(6) 0.5453(4) 0.7913(4) 0.126(3) Uani 1 1 d .
O3 O 1.4044(6) 0.7044(5) 1.0455(4) 0.157(3) Uani 1 1 d .
O4 O 1.2374(7) 0.6606(6) 1.1382(5) 0.174(4) Uani 1 1 d .
O5 O 0.9989(6) 0.4897(4) 0.8861(4) 0.145(3) Uani 1 1 d .
O6 O 0.9261(5) 0.7169(5) 1.0786(4) 0.110(2) Uani 1 1 d .
O7 O 0.3993(5) 0.7049(4) 0.7598(4) 0.133(2) Uani 1 1 d .
O8 O 0.4536(5) 0.5855(4) 0.6671(3) 0.114(2) Uani 1 1 d .
O9 O 0.5765(5) 0.7123(4) 0.7709(4) 0.115(2) Uani 1 1 d .
O10 O 0.0225(5) -0.0494(4) 0.7073(4) 0.109(2) Uani 1 1 d .
O11 O -0.0720(5) 0.0282(5) 0.6486(5) 0.154(3) Uani 1 1 d .
O12 O 0.0590(6) 0.1097(4) 0.7699(4) 0.135(3) Uani 1 1 d .
P1 P 0.71376(14) 0.66302(11) 0.59757(10) 0.0442(5) Uani 1 1 d .
P2 P 0.59032(14) 0.83220(12) 0.62893(10) 0.0441(5) Uani 1 1 d .
S1 S 0.02019(19) 0.02932(18) 0.69890(15) 0.0752(7) Uani 1 1 d .
S2 S 0.47720(19) 0.65722(17) 0.74603(15) 0.0780(7) Uani 1 1 d .
Co1 Co 1.21670(8) 0.71622(7) 0.94083(6) 0.0622(3) Uani 1 1 d .
Co2 Co 1.09370(9) 0.67838(6) 1.00674(6) 0.0625(3) Uani 1 1 d .
Cl1 Cl 0.8140(3) 0.1999(2) 0.55173(18) 0.1722(14) Uani 1 1 d .
Cl2 Cl 0.9358(2) 0.27491(19) 0.71818(19) 0.1428(11) Uani 1 1 d .
Cl3 Cl 0.7317(3) 0.1796(3) 0.6693(2) 0.1913(16) Uani 1 1 d .
Cl4 Cl 0.1139(3) 0.6635(3) 0.6729(2) 0.2111(18) Uani 1 1 d .
Cl5 Cl 0.1959(2) 0.6409(2) 0.54020(17) 0.1471(12) Uani 1 1 d .
Cl6 Cl 0.2036(3) 0.8096(2) 0.6605(2) 0.214(2) Uani 1 1 d .
Cl7 Cl 0.2740(2) 0.1888(2) 1.00580(19) 0.1628(13) Uani 1 1 d .
Cl8 Cl 0.0870(2) 0.06599(17) 0.95879(15) 0.1130(9) Uani 1 1 d .
Cl9 Cl 0.2417(2) 0.00738(19) 0.88693(18) 0.1344(10) Uani 1 1 d .
F1 F 0.5035(7) 0.6612(6) 0.8873(5) 0.211(5) Uani 1 1 d .
F2 F 0.3980(7) 0.5553(6) 0.7997(6) 0.232(5) Uani 1 1 d .
F3 F 0.5545(8) 0.5618(8) 0.8108(8) 0.238(5) Uani 1 1 d .
F4 F 0.1096(6) 0.1044(5) 0.6268(4) 0.181(3) Uani 1 1 d .
F5 F 0.1943(7) 0.0386(8) 0.6823(9) 0.258(6) Uani 1 1 d .
F6 F 0.0826(10) -0.0342(6) 0.5727(6) 0.274(7) 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'
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'
P P 0.1023 0.0942 '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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Pd1 N2 86.1(2) . 2_777
N1 Pd1 P2 173.50(16) . .
N2 Pd1 P2 89.23(15) 2_777 .
N1 Pd1 P1 89.39(15) . .
N2 Pd1 P1 172.59(17) 2_777 .
P2 Pd1 P1 95.68(7) . .
C5 N1 C1 116.9(6) . .
C5 N1 Pd1 119.4(5) . .
C1 N1 Pd1 123.5(5) . .
C13 N2 C14 116.8(6) . .
C13 N2 Pd1 123.5(5) . 2_777
C14 N2 Pd1 119.6(5) . 2_777
N1 C1 C2 122.4(6) . .
C1 C2 C3 120.4(7) . .
C4 C3 C2 116.8(6) . .
C4 C3 C6 120.7(7) . .
C2 C3 C6 122.5(7) . .
C5 C4 C3 118.8(7) . .
N1 C5 C4 124.6(7) . .
C10 C6 C3 139.9(6) . .
C10 C6 Co2 69.9(4) . .
C3 C6 Co2 137.0(5) . .
C10 C6 Co1 69.7(4) . .
C3 C6 Co1 133.8(5) . .
Co2 C6 Co1 78.0(3) . .
O1 C7 Co1 177.4(10) . .
O3 C8 Co1 177.2(9) . .
O2 C9 Co1 175.5(10) . .
C6 C10 C11 138.1(6) . .
C6 C10 Co2 69.1(4) . .
C11 C10 Co2 137.0(5) . .
C6 C10 Co1 69.6(4) . .
C11 C10 Co1 136.1(6) . .
Co2 C10 Co1 77.7(2) . .
C15 C11 C12 116.3(6) . .
C15 C11 C10 119.7(7) . .
C12 C11 C10 124.1(7) . .
C11 C12 C13 122.2(7) . .
N2 C13 C12 121.9(7) . .
N2 C14 C15 123.0(7) . .
C11 C15 C14 119.6(7) . .
O4 C16 Co2 176.6(11) . .
O5 C17 Co2 176.1(10) . .
O6 C18 Co2 177.6(10) . .
C20 C19 C24 117.5(7) . .
C20 C19 P1 122.0(6) . .
C24 C19 P1 120.5(7) . .
C19 C20 C21 119.9(9) . .
C22 C21 C20 124.0(11) . .
C21 C22 C23 116.6(11) . .
C22 C23 C24 122.8(10) . .
C19 C24 C23 118.8(9) . .
C30 C25 C26 116.4(7) . .
C30 C25 P1 120.9(6) . .
C26 C25 P1 122.7(5) . .
C27 C26 C25 123.6(8) . .
C26 C27 C28 117.5(8) . .
C29 C28 C27 120.7(9) . .
C28 C29 C30 120.7(8) . .
C29 C30 C25 121.0(8) . .
C32 C31 P1 115.1(4) . .
C33 C32 C31 115.0(6) . .
C32 C33 C34 114.2(6) . .
C33 C34 P2 117.8(5) . .
C40 C35 C36 117.5(7) . .
C40 C35 P2 121.7(6) . .
C36 C35 P2 120.8(6) . .
C37 C36 C35 120.1(8) . .
C38 C37 C36 121.0(9) . .
C37 C38 C39 119.1(9) . .
C38 C39 C40 120.3(9) . .
C35 C40 C39 122.0(7) . .
C42 C41 C46 116.6(7) . .
C42 C41 P2 123.6(6) . .
C46 C41 P2 119.8(6) . .
C41 C42 C43 124.2(8) . .
C44 C43 C42 117.0(10) . .
C43 C44 C45 122.0(11) . .
C44 C45 C46 119.6(10) . .
C41 C46 C45 120.6(8) . .
F3 C47 F2 118(2) . .
F3 C47 F1 103.6(13) . .
F2 C47 F1 99.7(14) . .
F3 C47 S2 113.9(11) . .
F2 C47 S2 112.7(10) . .
F1 C47 S2 107.1(17) . .
F6 C48 F4 111.0(15) . .
F6 C48 F5 107.0(17) . .
F4 C48 F5 107.0(14) . .
F6 C48 S1 112.9(12) . .
F4 C48 S1 112.9(12) . .
F5 C48 S1 105.5(11) . .
Cl3 C49 Cl2 112.2(6) . .
Cl3 C49 Cl1 109.3(6) . .
Cl2 C49 Cl1 110.3(5) . .
Cl4 C50 Cl6 110.2(7) . .
Cl4 C50 Cl5 115.2(6) . .
Cl6 C50 Cl5 107.4(5) . .
Cl7 C51 Cl9 112.5(5) . .
Cl7 C51 Cl8 110.9(5) . .
Cl9 C51 Cl8 109.3(5) . .
C25 P1 C31 105.6(3) . .
C25 P1 C19 105.4(3) . .
C31 P1 C19 102.8(3) . .
C25 P1 Pd1 110.9(2) . .
C31 P1 Pd1 118.7(2) . .
C19 P1 Pd1 112.4(2) . .
C35 P2 C41 104.5(3) . .
C35 P2 C34 107.4(3) . .
C41 P2 C34 101.0(3) . .
C35 P2 Pd1 115.0(3) . .
C41 P2 Pd1 109.3(2) . .
C34 P2 Pd1 118.0(2) . .
O12 S1 O10 117.1(4) . .
O12 S1 O11 112.6(5) . .
O10 S1 O11 114.3(4) . .
O12 S1 C48 103.4(7) . .
O10 S1 C48 106.3(7) . .
O11 S1 C48 100.8(7) . .
O8 S2 O7 114.7(4) . .
O8 S2 O9 112.1(4) . .
O7 S2 O9 115.0(4) . .
O8 S2 C47 101.4(9) . .
O7 S2 C47 105.9(8) . .
O9 S2 C47 106.1(6) . .
C7 Co1 C9 98.6(4) . .
C7 Co1 C8 96.3(5) . .
C9 Co1 C8 103.6(4) . .
C7 Co1 C6 105.2(4) . .
C9 Co1 C6 101.7(3) . .
C8 Co1 C6 143.8(4) . .
C7 Co1 C10 103.4(4) . .
C9 Co1 C10 140.3(4) . .
C8 Co1 C10 106.3(3) . .
C6 Co1 C10 40.7(2) . .
C7 Co1 Co2 152.9(3) . .
C9 Co1 Co2 98.8(3) . .
C8 Co1 Co2 99.7(3) . .
C6 Co1 Co2 50.7(2) . .
C10 Co1 Co2 51.0(2) . .
C16 Co2 C18 99.3(4) . .
C16 Co2 C17 102.5(4) . .
C18 Co2 C17 96.5(4) . .
C16 Co2 C6 142.5(4) . .
C18 Co2 C6 101.9(3) . .
C17 Co2 C6 105.4(3) . .
C16 Co2 C10 104.2(4) . .
C18 Co2 C10 102.3(3) . .
C17 Co2 C10 144.2(3) . .
C6 Co2 C10 41.0(2) . .
C16 Co2 Co1 99.1(3) . .
C18 Co2 Co1 151.1(3) . .
C17 Co2 Co1 101.1(3) . .
C6 Co2 Co1 51.3(2) . .
C10 Co2 Co1 51.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.095(5) .
Pd1 N2 2.096(5) 2_777
Pd1 P2 2.2869(19) .
Pd1 P1 2.2901(19) .
N1 C5 1.325(7) .
N1 C1 1.334(7) .
N2 C13 1.329(8) .
N2 C14 1.333(7) .
N2 Pd1 2.096(5) 2_777
C1 C2 1.380(8) .
C2 C3 1.390(8) .
C3 C4 1.382(8) .
C3 C6 1.457(8) .
C4 C5 1.377(8) .
C6 C10 1.374(8) .
C6 Co2 1.956(7) .
C6 Co1 1.974(7) .
C7 O1 1.142(10) .
C7 Co1 1.783(12) .
C8 O3 1.142(9) .
C8 Co1 1.824(10) .
C9 O2 1.110(8) .
C9 Co1 1.823(9) .
C10 C11 1.448(8) .
C10 Co2 1.966(7) .
C10 Co1 1.975(7) .
C11 C15 1.360(8) .
C11 C12 1.364(8) .
C12 C13 1.373(8) .
C14 C15 1.405(8) .
C16 O4 1.099(9) .
C16 Co2 1.835(10) .
C17 O5 1.110(8) .
C17 Co2 1.845(9) .
C18 O6 1.104(10) .
C18 Co2 1.835(10) .
C19 C20 1.375(10) .
C19 C24 1.404(9) .
C19 P1 1.819(7) .
C20 C21 1.397(11) .
C21 C22 1.319(12) .
C22 C23 1.365(12) .
C23 C24 1.407(10) .
C25 C30 1.385(9) .
C25 C26 1.389(9) .
C25 P1 1.791(7) .
C26 C27 1.352(10) .
C27 C28 1.395(11) .
C28 C29 1.344(11) .
C29 C30 1.366(11) .
C31 C32 1.539(8) .
C31 P1 1.791(6) .
C32 C33 1.520(9) .
C33 C34 1.531(8) .
C34 P2 1.846(6) .
C35 C40 1.347(9) .
C35 C36 1.408(9) .
C35 P2 1.782(7) .
C36 C37 1.378(10) .
C37 C38 1.356(11) .
C38 C39 1.364(10) .
C39 C40 1.382(9) .
C41 C42 1.346(8) .
C41 C46 1.382(10) .
C41 P2 1.808(7) .
C42 C43 1.402(10) .
C43 C44 1.330(12) .
C44 C45 1.363(11) .
C45 C46 1.387(10) .
C47 F3 1.227(18) .
C47 F2 1.251(14) .
C47 F1 1.35(2) .
C47 S2 1.797(14) .
C48 F6 1.232(15) .
C48 F4 1.274(14) .
C48 F5 1.314(15) .
C48 S1 1.800(14) .
C49 Cl3 1.690(10) .
C49 Cl2 1.723(9) .
C49 Cl1 1.737(9) .
C50 Cl4 1.630(9) .
C50 Cl6 1.699(9) .
C50 Cl5 1.745(10) .
C51 Cl7 1.692(8) .
C51 Cl9 1.735(9) .
C51 Cl8 1.744(10) .
O7 S2 1.424(6) .
O8 S2 1.406(5) .
O9 S2 1.427(6) .
O10 S1 1.390(5) .
O11 S1 1.400(6) .
O12 S1 1.387(6) .
Co1 Co2 2.4725(17) .
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
N2 Pd1 N1 C5 102.8(5) 2_777
P2 Pd1 N1 C5 58.3(17) .
P1 Pd1 N1 C5 -83.1(5) .
N2 Pd1 N1 C1 -71.5(5) 2_777
P2 Pd1 N1 C1 -116.0(14) .
P1 Pd1 N1 C1 102.6(5) .
C5 N1 C1 C2 3.7(10) .
Pd1 N1 C1 C2 178.1(5) .
N1 C1 C2 C3 -1.2(10) .
C1 C2 C3 C4 0.0(9) .
C1 C2 C3 C6 -177.4(6) .
C2 C3 C4 C5 -1.4(9) .
C6 C3 C4 C5 176.1(5) .
C1 N1 C5 C4 -5.3(10) .
Pd1 N1 C5 C4 -179.9(5) .
C3 C4 C5 N1 4.2(10) .
C4 C3 C6 C10 -111.1(11) .
C2 C3 C6 C10 66.3(12) .
C4 C3 C6 Co2 8.5(10) .
C2 C3 C6 Co2 -174.2(5) .
C4 C3 C6 Co1 135.8(6) .
C2 C3 C6 Co1 -46.9(10) .
C3 C6 C10 C11 2.6(17) .
Co2 C6 C10 C11 -138.3(10) .
Co1 C6 C10 C11 137.5(10) .
C3 C6 C10 Co2 140.8(10) .
Co1 C6 C10 Co2 -84.20(19) .
C3 C6 C10 Co1 -135.0(10) .
Co2 C6 C10 Co1 84.20(19) .
C6 C10 C11 C15 106.0(11) .
Co2 C10 C11 C15 -8.3(11) .
Co1 C10 C11 C15 -140.0(7) .
C6 C10 C11 C12 -73.9(12) .
Co2 C10 C11 C12 171.8(6) .
Co1 C10 C11 C12 40.1(11) .
C15 C11 C12 C13 0.3(11) .
C10 C11 C12 C13 -179.8(7) .
C14 N2 C13 C12 -0.2(11) .
Pd1 N2 C13 C12 -176.7(5) 2_777
C11 C12 C13 N2 -1.7(12) .
C13 N2 C14 C15 3.4(10) .
Pd1 N2 C14 C15 -180.0(5) 2_777
C12 C11 C15 C14 2.7(10) .
C10 C11 C15 C14 -177.2(6) .
N2 C14 C15 C11 -4.8(11) .
C24 C19 C20 C21 -0.3(11) .
P1 C19 C20 C21 177.7(6) .
C19 C20 C21 C22 4.3(14) .
C20 C21 C22 C23 -6.7(16) .
C21 C22 C23 C24 5.5(15) .
C20 C19 C24 C23 -0.7(10) .
P1 C19 C24 C23 -178.8(5) .
C22 C23 C24 C19 -1.9(12) .
C30 C25 C26 C27 0.9(12) .
P1 C25 C26 C27 179.8(7) .
C25 C26 C27 C28 -1.0(14) .
C26 C27 C28 C29 -0.6(15) .
C27 C28 C29 C30 2.2(18) .
C28 C29 C30 C25 -2.3(17) .
C26 C25 C30 C29 0.8(13) .
P1 C25 C30 C29 -178.1(8) .
P1 C31 C32 C33 -110.0(6) .
C31 C32 C33 C34 50.5(8) .
C32 C33 C34 P2 46.8(8) .
C40 C35 C36 C37 2.6(12) .
P2 C35 C36 C37 -178.3(6) .
C35 C36 C37 C38 -0.4(14) .
C36 C37 C38 C39 -2.3(16) .
C37 C38 C39 C40 3.0(15) .
C36 C35 C40 C39 -2.0(12) .
P2 C35 C40 C39 178.9(6) .
C38 C39 C40 C35 -0.7(13) .
C46 C41 C42 C43 -1.3(11) .
P2 C41 C42 C43 -179.3(6) .
C41 C42 C43 C44 0.5(13) .
C42 C43 C44 C45 0.4(15) .
C43 C44 C45 C46 -0.5(16) .
C42 C41 C46 C45 1.1(12) .
P2 C41 C46 C45 179.3(7) .
C44 C45 C46 C41 -0.3(14) .
C30 C25 P1 C31 -32.7(7) .
C26 C25 P1 C31 148.4(6) .
C30 C25 P1 C19 75.6(6) .
C26 C25 P1 C19 -103.2(6) .
C30 C25 P1 Pd1 -162.5(6) .
C26 C25 P1 Pd1 18.7(7) .
C32 C31 P1 C25 -57.6(6) .
C32 C31 P1 C19 -167.8(5) .
C32 C31 P1 Pd1 67.5(6) .
C20 C19 P1 C25 20.9(7) .
C24 C19 P1 C25 -161.1(5) .
C20 C19 P1 C31 131.3(6) .
C24 C19 P1 C31 -50.8(6) .
C20 C19 P1 Pd1 -99.9(6) .
C24 C19 P1 Pd1 78.0(5) .
N1 Pd1 P1 C25 -89.8(3) .
N2 Pd1 P1 C25 -37.0(13) 2_777
P2 Pd1 P1 C25 94.3(2) .
N1 Pd1 P1 C31 147.8(3) .
N2 Pd1 P1 C31 -159.5(12) 2_777
P2 Pd1 P1 C31 -28.2(3) .
N1 Pd1 P1 C19 27.9(3) .
N2 Pd1 P1 C19 80.6(13) 2_777
P2 Pd1 P1 C19 -148.1(3) .
C40 C35 P2 C41 112.4(7) .
C36 C35 P2 C41 -66.6(6) .
C40 C35 P2 C34 -140.9(6) .
C36 C35 P2 C34 40.0(7) .
C40 C35 P2 Pd1 -7.3(7) .
C36 C35 P2 Pd1 173.6(5) .
C42 C41 P2 C35 -23.4(6) .
C46 C41 P2 C35 158.6(6) .
C42 C41 P2 C34 -134.7(6) .
C46 C41 P2 C34 47.3(7) .
C42 C41 P2 Pd1 100.1(6) .
C46 C41 P2 Pd1 -77.9(6) .
C33 C34 P2 C35 39.9(6) .
C33 C34 P2 C41 149.0(5) .
C33 C34 P2 Pd1 -92.0(5) .
N1 Pd1 P2 C35 137.5(15) .
N2 Pd1 P2 C35 93.1(3) 2_777
P1 Pd1 P2 C35 -81.3(3) .
N1 Pd1 P2 C41 20.4(15) .
N2 Pd1 P2 C41 -23.9(3) 2_777
P1 Pd1 P2 C41 161.6(3) .
N1 Pd1 P2 C34 -94.1(15) .
N2 Pd1 P2 C34 -138.5(3) 2_777
P1 Pd1 P2 C34 47.1(3) .
F6 C48 S1 O12 177.8(14) .
F4 C48 S1 O12 -55.2(14) .
F5 C48 S1 O12 61.3(13) .
F6 C48 S1 O10 53.9(16) .
F4 C48 S1 O10 -179.2(11) .
F5 C48 S1 O10 -62.6(13) .
F6 C48 S1 O11 -65.6(16) .
F4 C48 S1 O11 61.3(13) .
F5 C48 S1 O11 177.9(12) .
F3 C47 S2 O8 67(2) .
F2 C47 S2 O8 -70(2) .
F1 C47 S2 O8 -178.7(10) .
F3 C47 S2 O7 -172.7(18) .
F2 C47 S2 O7 50(2) .
F1 C47 S2 O7 -58.7(11) .
F3 C47 S2 O9 -50(2) .
F2 C47 S2 O9 172.7(17) .
F1 C47 S2 O9 64.0(12) .
O1 C7 Co1 C9 163(24) .
O1 C7 Co1 C8 -93(24) .
O1 C7 Co1 C6 58(24) .
O1 C7 Co1 C10 16(24) .
O1 C7 Co1 Co2 33(24) .
O2 C9 Co1 C7 -163(11) .
O2 C9 Co1 C8 98(11) .
O2 C9 Co1 C6 -55(11) .
O2 C9 Co1 C10 -40(11) .
O2 C9 Co1 Co2 -4(11) .
O3 C8 Co1 C7 105(22) .
O3 C8 Co1 C9 -155(21) .
O3 C8 Co1 C6 -22(22) .
O3 C8 Co1 C10 -1(22) .
O3 C8 Co1 Co2 -53(22) .
C10 C6 Co1 C7 -93.0(5) .
C3 C6 Co1 C7 47.9(8) .
Co2 C6 Co1 C7 -165.8(3) .
C10 C6 Co1 C9 164.7(5) .
C3 C6 Co1 C9 -54.4(7) .
Co2 C6 Co1 C9 91.9(3) .
C10 C6 Co1 C8 31.2(8) .
C3 C6 Co1 C8 172.1(7) .
Co2 C6 Co1 C8 -41.6(7) .
C3 C6 Co1 C10 140.9(9) .
Co2 C6 Co1 C10 -72.8(4) .
C10 C6 Co1 Co2 72.8(4) .
C3 C6 Co1 Co2 -146.3(8) .
C6 C10 Co1 C7 97.9(5) .
C11 C10 Co1 C7 -41.5(8) .
Co2 C10 Co1 C7 169.9(3) .
C6 C10 Co1 C9 -23.9(7) .
C11 C10 Co1 C9 -163.3(7) .
Co2 C10 Co1 C9 48.1(5) .
C6 C10 Co1 C8 -161.4(5) .
C11 C10 Co1 C8 59.2(8) .
Co2 C10 Co1 C8 -89.3(4) .
C11 C10 Co1 C6 -139.4(9) .
Co2 C10 Co1 C6 72.0(4) .
C6 C10 Co1 Co2 -72.0(4) .
C11 C10 Co1 Co2 148.6(8) .
O4 C16 Co2 C18 -116(17) .
O4 C16 Co2 C17 145(17) .
O4 C16 Co2 C6 8(18) .
O4 C16 Co2 C10 -11(17) .
O4 C16 Co2 Co1 41(17) .
O6 C18 Co2 C16 159(23) .
O6 C18 Co2 C17 -97(23) .
O6 C18 Co2 C6 10(24) .
O6 C18 Co2 C10 52(24) .
O6 C18 Co2 Co1 30(24) .
O5 C17 Co2 C16 -65(13) .
O5 C17 Co2 C18 -166(13) .
O5 C17 Co2 C6 90(13) .
O5 C17 Co2 C10 73(13) .
O5 C17 Co2 Co1 37(13) .
C10 C6 Co2 C16 -27.9(7) .
C3 C6 Co2 C16 -171.3(7) .
Co1 C6 Co2 C16 44.7(6) .
C10 C6 Co2 C18 95.2(5) .
C3 C6 Co2 C18 -48.2(7) .
Co1 C6 Co2 C18 167.7(3) .
C10 C6 Co2 C17 -164.6(5) .
C3 C6 Co2 C17 52.0(8) .
Co1 C6 Co2 C17 -92.1(4) .
C3 C6 Co2 C10 -143.4(9) .
Co1 C6 Co2 C10 72.6(4) .
C10 C6 Co2 Co1 -72.6(4) .
C3 C6 Co2 Co1 144.0(8) .
C6 C10 Co2 C16 162.9(5) .
C11 C10 Co2 C16 -57.7(8) .
Co1 C10 Co2 C16 90.3(3) .
C6 C10 Co2 C18 -94.0(5) .
C11 C10 Co2 C18 45.4(8) .
Co1 C10 Co2 C18 -166.6(3) .
C6 C10 Co2 C17 25.9(8) .
C11 C10 Co2 C17 165.3(7) .
Co1 C10 Co2 C17 -46.7(6) .
C11 C10 Co2 C6 139.4(9) .
Co1 C10 Co2 C6 -72.6(4) .
C6 C10 Co2 Co1 72.6(4) .
C11 C10 Co2 Co1 -148.0(8) .
C7 Co1 Co2 C16 -122.9(7) .
C9 Co1 Co2 C16 107.8(4) .
C8 Co1 Co2 C16 2.3(4) .
C6 Co1 Co2 C16 -154.3(4) .
C10 Co1 Co2 C16 -101.0(4) .
C7 Co1 Co2 C18 5.9(9) .
C9 Co1 Co2 C18 -123.4(6) .
C8 Co1 Co2 C18 131.1(6) .
C6 Co1 Co2 C18 -25.5(6) .
C10 Co1 Co2 C18 27.9(6) .
C7 Co1 Co2 C17 132.3(7) .
C9 Co1 Co2 C17 3.0(4) .
C8 Co1 Co2 C17 -102.5(4) .
C6 Co1 Co2 C17 100.9(4) .
C10 Co1 Co2 C17 154.3(4) .
C7 Co1 Co2 C6 31.4(7) .
C9 Co1 Co2 C6 -97.9(4) .
C8 Co1 Co2 C6 156.6(4) .
C10 Co1 Co2 C6 53.3(3) .
C7 Co1 Co2 C10 -21.9(7) .
C9 Co1 Co2 C10 -151.2(4) .
C8 Co1 Co2 C10 103.2(4) .
C6 Co1 Co2 C10 -53.3(3) .
